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 1wsr_1_B DATA FIRST_RESID 4 DATA SEQUENCE VLRRTPLYDF HLAHGGKMVA FAGWSLPVQY RDSHTDSHLH TRQHCSLFDV DATA SEQUENCE SHMLQTKILG SDRVKLMESL VVGDIAELRP NQGTLSLFTN EAGGILDDLI DATA SEQUENCE VTNTSEGHLY VVSNAGCWEK DLALMQDKVR ELQNQGRDVG LEVLDNALLA DATA SEQUENCE LQGPTAAQVL QAGVADDLRK LPFMTSAVME VFGVSGCRVT RCGYTGEDGV DATA SEQUENCE EISVPVAGAV HLATAILKNP EVKLAGLAAR DSLRLEAGLC LYGNDIDEHT DATA SEQUENCE TPVEGSLSWT LGKRRRAAMD FPGAKVIVPQ LKGRVQRRRV GLMCEGAPMR DATA SEQUENCE AHSPILNMEG TKIGTVTSGC PSPSLKKNVA MGYVPCEYSR PGTMLLVEVR DATA SEQUENCE RKQQMAVVSK MPFVPTNYYT L 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.051 176.094 -0.072 0.000 1.182 4 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 4 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 5 L N 4.098 125.287 121.223 -0.057 0.000 2.426 5 L HA 0.478 4.808 4.340 -0.018 0.000 0.271 5 L C 0.927 177.689 176.870 -0.180 0.000 1.169 5 L CA -0.226 54.569 54.840 -0.074 0.000 0.836 5 L CB 0.493 42.568 42.059 0.026 0.000 1.112 5 L HN 0.595 nan 8.230 nan 0.000 0.465 6 R N 2.710 123.004 120.500 -0.343 0.000 2.539 6 R HA 0.397 4.726 4.340 -0.018 0.000 0.275 6 R C -0.609 175.536 176.300 -0.258 0.000 1.077 6 R CA -0.484 55.270 56.100 -0.576 0.000 1.097 6 R CB 0.594 30.037 30.300 -1.429 0.000 1.018 6 R HN 0.540 nan 8.270 nan 0.000 0.483 7 R N 0.631 121.035 120.500 -0.159 0.000 2.494 7 R HA 0.212 4.542 4.340 -0.018 0.000 0.305 7 R C 0.016 176.549 176.300 0.389 0.000 0.959 7 R CA -0.630 55.528 56.100 0.098 0.000 0.864 7 R CB 1.850 31.990 30.300 -0.266 0.000 1.159 7 R HN 0.699 nan 8.270 nan 0.000 0.446 8 T N -0.840 114.035 114.554 0.535 0.000 2.754 8 T HA 0.197 4.536 4.350 -0.018 0.000 0.286 8 T C -1.684 173.186 174.700 0.283 0.000 0.997 8 T CA -1.523 60.829 62.100 0.419 0.000 0.982 8 T CB 0.917 69.958 68.868 0.287 0.000 1.027 8 T HN 0.238 nan 8.240 nan 0.000 0.529 9 P HA 0.125 nan 4.420 nan 0.000 0.225 9 P C 0.923 178.286 177.300 0.104 0.000 1.148 9 P CA 0.727 63.900 63.100 0.123 0.000 0.779 9 P CB -0.065 31.675 31.700 0.067 0.000 0.780 10 L N -3.103 118.173 121.223 0.089 0.000 2.629 10 L HA 0.089 4.418 4.340 -0.018 0.000 0.230 10 L C 1.893 178.809 176.870 0.076 0.000 1.151 10 L CA -0.115 54.700 54.840 -0.041 0.000 0.924 10 L CB -0.694 41.170 42.059 -0.324 0.000 1.137 10 L HN -0.036 nan 8.230 nan 0.000 0.457 11 Y N 1.978 122.371 120.300 0.156 0.000 2.040 11 Y HA -0.377 4.163 4.550 -0.018 0.000 0.275 11 Y C 2.191 178.211 175.900 0.199 0.000 1.171 11 Y CA 2.226 60.466 58.100 0.232 0.000 1.123 11 Y CB 0.012 38.581 38.460 0.181 0.000 0.963 11 Y HN 0.268 nan 8.280 nan 0.000 0.493 12 D N -0.571 119.951 120.400 0.203 0.000 2.117 12 D HA -0.207 4.423 4.640 -0.018 0.000 0.197 12 D C 2.083 178.450 176.300 0.112 0.000 0.987 12 D CA 1.426 55.484 54.000 0.097 0.000 0.829 12 D CB -0.868 40.031 40.800 0.164 0.000 0.961 12 D HN 0.416 nan 8.370 nan 0.000 0.460 13 F N 1.745 121.681 119.950 -0.023 0.000 2.091 13 F HA -0.285 4.231 4.527 -0.018 0.000 0.299 13 F C 2.458 178.287 175.800 0.048 0.000 1.103 13 F CA 1.727 59.705 58.000 -0.038 0.000 1.228 13 F CB -0.223 38.634 39.000 -0.238 0.000 0.984 13 F HN 0.081 nan 8.300 nan 0.000 0.477 14 H N 0.254 119.455 119.070 0.217 0.000 2.321 14 H HA -0.118 4.427 4.556 -0.017 0.000 0.300 14 H C 2.499 177.858 175.328 0.052 0.000 1.087 14 H CA 1.961 58.108 56.048 0.166 0.000 1.319 14 H CB -0.902 28.919 29.762 0.099 0.000 1.379 14 H HN 0.330 nan 8.280 nan 0.000 0.501 15 L N 0.064 121.315 121.223 0.047 0.000 2.131 15 L HA -0.104 4.225 4.340 -0.018 0.000 0.210 15 L C 2.706 179.565 176.870 -0.018 0.000 1.092 15 L CA 0.916 55.727 54.840 -0.048 0.000 0.759 15 L CB -0.428 41.532 42.059 -0.164 0.000 0.903 15 L HN 0.203 nan 8.230 nan 0.000 0.435 16 A N -1.147 121.668 122.820 -0.008 0.000 2.067 16 A HA -0.130 4.179 4.320 -0.018 0.000 0.217 16 A C 1.386 178.834 177.584 -0.226 0.000 1.156 16 A CA 0.870 52.846 52.037 -0.103 0.000 0.683 16 A CB -0.578 18.349 19.000 -0.122 0.000 0.808 16 A HN 0.441 nan 8.150 nan 0.000 0.455 17 H N -1.244 117.731 119.070 -0.158 0.000 2.505 17 H HA 0.395 4.940 4.556 -0.017 0.000 0.289 17 H C 1.331 176.698 175.328 0.064 0.000 1.052 17 H CA 0.189 56.153 56.048 -0.140 0.000 1.156 17 H CB 0.081 29.646 29.762 -0.328 0.000 1.507 17 H HN 0.508 nan 8.280 nan 0.000 0.548 18 G N 0.155 109.028 108.800 0.121 0.000 2.137 18 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.237 18 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.237 18 G C 0.743 175.704 174.900 0.101 0.000 1.002 18 G CA -0.017 45.147 45.100 0.107 0.000 0.702 18 G HN 0.738 nan 8.290 nan 0.000 0.515 19 G N 0.093 108.930 108.800 0.061 0.000 2.343 19 G HA2 0.458 4.407 3.960 -0.018 0.000 0.254 19 G HA3 0.458 4.407 3.960 -0.018 0.000 0.254 19 G C 0.245 175.001 174.900 -0.239 0.000 1.277 19 G CA -0.293 44.606 45.100 -0.335 0.000 0.909 19 G HN 0.446 nan 8.290 nan 0.000 0.502 20 K N 4.013 124.250 120.400 -0.273 0.000 2.206 20 K HA 0.150 4.459 4.320 -0.018 0.000 0.268 20 K C 0.267 176.778 176.600 -0.149 0.000 1.111 20 K CA -0.509 55.688 56.287 -0.150 0.000 0.955 20 K CB 0.711 33.149 32.500 -0.102 0.000 1.406 20 K HN 0.334 nan 8.250 nan 0.000 0.427 21 M N 3.056 122.591 119.600 -0.107 0.000 2.239 21 M HA 0.104 4.574 4.480 -0.018 0.000 0.348 21 M C 0.322 176.623 176.300 0.002 0.000 1.239 21 M CA -0.162 55.104 55.300 -0.057 0.000 1.114 21 M CB 0.062 32.660 32.600 -0.005 0.000 1.641 21 M HN 0.381 nan 8.290 nan 0.000 0.453 22 V N -0.078 119.853 119.914 0.028 0.000 3.160 22 V HA 0.989 5.099 4.120 -0.018 0.000 0.310 22 V C -0.524 175.648 176.094 0.130 0.000 1.181 22 V CA -1.421 60.922 62.300 0.071 0.000 1.047 22 V CB 1.568 33.431 31.823 0.065 0.000 1.068 22 V HN 0.932 nan 8.190 nan 0.000 0.441 23 A N 1.609 124.515 122.820 0.143 0.000 2.366 23 A HA 0.808 5.117 4.320 -0.018 0.000 0.272 23 A C -0.977 176.764 177.584 0.261 0.000 1.135 23 A CA -0.122 52.021 52.037 0.177 0.000 0.804 23 A CB -0.027 19.045 19.000 0.120 0.000 1.064 23 A HN 1.559 nan 8.150 nan 0.000 0.499 24 F N 2.496 122.533 119.950 0.144 0.000 2.831 24 F HA 0.490 5.006 4.527 -0.018 0.000 0.346 24 F C 0.583 176.547 175.800 0.273 0.000 1.224 24 F CA 0.414 58.511 58.000 0.163 0.000 1.048 24 F CB 1.323 40.384 39.000 0.103 0.000 1.339 24 F HN 1.400 nan 8.300 nan 0.000 0.514 25 A N 3.708 126.411 122.820 -0.194 0.000 2.822 25 A HA 0.111 4.421 4.320 -0.018 0.000 0.287 25 A C 1.728 179.504 177.584 0.320 0.000 1.479 25 A CA 1.472 53.525 52.037 0.027 0.000 0.779 25 A CB -2.130 16.896 19.000 0.045 0.000 1.022 25 A HN 2.668 nan 8.150 nan 0.000 0.532 26 G N -4.504 104.422 108.800 0.210 0.000 2.179 26 G HA2 -0.309 3.641 3.960 -0.018 0.000 0.260 26 G HA3 -0.309 3.641 3.960 -0.018 0.000 0.260 26 G C -0.032 174.899 174.900 0.053 0.000 0.977 26 G CA 0.753 45.927 45.100 0.123 0.000 0.641 26 G HN 1.481 nan 8.290 nan 0.000 0.533 27 W N 0.037 121.420 121.300 0.138 0.000 2.655 27 W HA 0.738 5.388 4.660 -0.016 0.000 0.358 27 W C 0.467 177.055 176.519 0.117 0.000 1.100 27 W CA -0.472 56.946 57.345 0.121 0.000 1.195 27 W CB 1.646 31.182 29.460 0.127 0.000 1.403 27 W HN 0.200 nan 8.180 nan 0.000 0.589 28 S N 2.401 118.325 115.700 0.374 0.000 2.420 28 S HA 0.731 5.191 4.470 -0.018 0.000 0.313 28 S C -1.007 173.742 174.600 0.249 0.000 1.079 28 S CA -0.366 58.011 58.200 0.295 0.000 1.104 28 S CB -0.512 62.905 63.200 0.362 0.000 0.969 28 S HN 0.412 nan 8.310 nan 0.000 0.471 29 L N 6.058 127.341 121.223 0.100 0.000 2.393 29 L HA 0.628 4.957 4.340 -0.018 0.000 0.260 29 L C -2.353 174.403 176.870 -0.191 0.000 1.002 29 L CA -2.556 52.225 54.840 -0.098 0.000 0.818 29 L CB 2.869 44.806 42.059 -0.204 0.000 1.369 29 L HN 0.450 nan 8.230 nan 0.000 0.412 30 P HA 0.003 nan 4.420 nan 0.000 0.276 30 P C 0.358 177.469 177.300 -0.315 0.000 1.243 30 P CA 0.031 62.861 63.100 -0.449 0.000 0.768 30 P CB 1.952 33.127 31.700 -0.874 0.000 0.856 31 V N 2.993 122.783 119.914 -0.207 0.000 2.871 31 V HA -0.085 4.025 4.120 -0.018 0.000 0.256 31 V C 0.842 176.883 176.094 -0.088 0.000 1.082 31 V CA 2.005 64.240 62.300 -0.109 0.000 1.105 31 V CB -0.607 31.189 31.823 -0.045 0.000 0.713 31 V HN 0.865 nan 8.190 nan 0.000 0.473 32 Q N -3.149 116.545 119.800 -0.177 0.000 2.943 32 Q HA 0.274 4.604 4.340 -0.018 0.000 0.305 32 Q C -1.507 174.339 176.000 -0.257 0.000 0.873 32 Q CA -0.774 54.979 55.803 -0.083 0.000 0.773 32 Q CB 0.660 29.440 28.738 0.070 0.000 1.501 32 Q HN 0.107 nan 8.270 nan 0.000 0.442 33 Y N -0.232 120.063 120.300 -0.008 0.000 3.263 33 Y HA 0.485 5.024 4.550 -0.018 0.000 0.347 33 Y C 1.701 177.590 175.900 -0.018 0.000 1.338 33 Y CA -0.570 57.518 58.100 -0.019 0.000 0.884 33 Y CB -0.148 38.296 38.460 -0.027 0.000 1.199 33 Y HN 0.646 nan 8.280 nan 0.000 0.852 34 R N 0.750 121.356 120.500 0.177 0.000 2.073 34 R HA 0.009 4.339 4.340 -0.018 0.000 0.229 34 R C -0.533 175.792 176.300 0.041 0.000 1.120 34 R CA 1.068 57.208 56.100 0.066 0.000 0.967 34 R CB -0.649 29.669 30.300 0.029 0.000 0.862 34 R HN 0.492 nan 8.270 nan 0.000 0.436 35 D N 0.572 120.996 120.400 0.041 0.000 2.372 35 D HA 0.012 4.642 4.640 -0.018 0.000 0.243 35 D C -0.093 176.225 176.300 0.031 0.000 1.121 35 D CA 0.342 54.350 54.000 0.015 0.000 0.898 35 D CB 1.091 41.886 40.800 -0.009 0.000 1.202 35 D HN 0.314 nan 8.370 nan 0.000 0.428 36 S N 0.867 116.562 115.700 -0.008 0.000 2.573 36 S HA -0.058 4.401 4.470 -0.018 0.000 0.277 36 S C 1.245 175.833 174.600 -0.021 0.000 1.346 36 S CA -0.166 57.999 58.200 -0.058 0.000 1.034 36 S CB 0.458 63.577 63.200 -0.135 0.000 0.879 36 S HN 0.608 nan 8.310 nan 0.000 0.528 37 H N 0.423 119.528 119.070 0.059 0.000 2.456 37 H HA -0.029 4.515 4.556 -0.019 0.000 0.296 37 H C 1.847 177.240 175.328 0.108 0.000 1.079 37 H CA 1.688 57.789 56.048 0.088 0.000 1.322 37 H CB -1.389 28.422 29.762 0.080 0.000 1.388 37 H HN 0.751 nan 8.280 nan 0.000 0.538 38 T N -2.101 112.354 114.554 -0.164 0.000 2.857 38 T HA -0.145 4.194 4.350 -0.018 0.000 0.266 38 T C 1.548 176.288 174.700 0.068 0.000 1.048 38 T CA 1.121 63.207 62.100 -0.023 0.000 1.139 38 T CB -0.208 68.565 68.868 -0.159 0.000 0.874 38 T HN 0.308 nan 8.240 nan 0.000 0.455 39 D N 1.132 121.553 120.400 0.034 0.000 2.149 39 D HA -0.037 4.593 4.640 -0.018 0.000 0.201 39 D C 2.377 178.764 176.300 0.145 0.000 0.972 39 D CA 1.234 55.279 54.000 0.075 0.000 0.835 39 D CB -0.405 40.414 40.800 0.031 0.000 0.966 39 D HN 0.472 nan 8.370 nan 0.000 0.476 40 S N -0.337 115.450 115.700 0.146 0.000 2.382 40 S HA -0.223 4.237 4.470 -0.018 0.000 0.228 40 S C 1.935 176.682 174.600 0.245 0.000 1.027 40 S CA 1.475 59.774 58.200 0.165 0.000 0.991 40 S CB -0.218 63.070 63.200 0.146 0.000 0.823 40 S HN 0.401 nan 8.310 nan 0.000 0.469 41 H N 0.628 119.796 119.070 0.163 0.000 2.293 41 H HA 0.033 4.575 4.556 -0.022 0.000 0.300 41 H C 2.021 177.427 175.328 0.129 0.000 1.082 41 H CA 2.121 58.266 56.048 0.162 0.000 1.308 41 H CB -0.305 29.544 29.762 0.146 0.000 1.375 41 H HN 0.355 nan 8.280 nan 0.000 0.495 42 L N -0.558 120.879 121.223 0.356 0.000 2.083 42 L HA -0.197 4.132 4.340 -0.018 0.000 0.209 42 L C 2.568 179.532 176.870 0.155 0.000 1.083 42 L CA 1.574 56.556 54.840 0.236 0.000 0.752 42 L CB -0.575 41.584 42.059 0.166 0.000 0.899 42 L HN 0.456 nan 8.230 nan 0.000 0.433 43 H N 0.027 119.163 119.070 0.111 0.000 2.353 43 H HA -0.156 4.390 4.556 -0.017 0.000 0.300 43 H C 2.172 177.559 175.328 0.097 0.000 1.090 43 H CA 2.121 58.243 56.048 0.124 0.000 1.327 43 H CB -0.037 29.786 29.762 0.102 0.000 1.383 43 H HN 0.130 nan 8.280 nan 0.000 0.508 44 T N 0.523 115.122 114.554 0.075 0.000 2.759 44 T HA -0.113 4.227 4.350 -0.018 0.000 0.269 44 T C 1.853 176.518 174.700 -0.058 0.000 1.042 44 T CA 1.491 63.607 62.100 0.027 0.000 1.140 44 T CB -0.084 68.851 68.868 0.112 0.000 0.864 44 T HN 0.414 nan 8.240 nan 0.000 0.455 45 R N 0.417 120.872 120.500 -0.077 0.000 2.299 45 R HA 0.129 4.459 4.340 -0.018 0.000 0.197 45 R C 2.084 178.296 176.300 -0.146 0.000 0.971 45 R CA 0.525 56.569 56.100 -0.093 0.000 1.030 45 R CB 0.108 30.373 30.300 -0.059 0.000 0.932 45 R HN 0.342 nan 8.270 nan 0.000 0.477 46 Q N -1.330 118.329 119.800 -0.235 0.000 2.423 46 Q HA 0.138 4.468 4.340 -0.018 0.000 0.231 46 Q C 0.931 176.510 176.000 -0.701 0.000 0.894 46 Q CA 0.930 56.474 55.803 -0.431 0.000 0.938 46 Q CB 0.664 29.127 28.738 -0.458 0.000 1.079 46 Q HN 0.432 nan 8.270 nan 0.000 0.552 47 H N -1.014 117.873 119.070 -0.304 0.000 5.310 47 H HA 0.442 4.989 4.556 -0.015 0.000 0.095 47 H C 0.468 175.670 175.328 -0.210 0.000 1.316 47 H CA 0.514 56.386 56.048 -0.293 0.000 0.281 47 H CB 0.708 30.181 29.762 -0.481 0.000 1.682 47 H HN 0.234 nan 8.280 nan 0.000 0.128 48 C N 0.280 119.540 119.300 -0.066 0.000 3.283 48 C HA 0.756 5.205 4.460 -0.018 0.000 0.359 48 C C -0.772 174.301 174.990 0.139 0.000 1.160 48 C CA -0.873 58.174 59.018 0.048 0.000 1.232 48 C CB 1.191 28.978 27.740 0.078 0.000 1.571 48 C HN 0.559 nan 8.230 nan 0.000 0.522 49 S N 0.880 116.665 115.700 0.141 0.000 2.568 49 S HA 0.838 5.297 4.470 -0.018 0.000 0.293 49 S C -1.149 173.430 174.600 -0.034 0.000 1.089 49 S CA -0.570 57.642 58.200 0.019 0.000 0.945 49 S CB 1.662 64.779 63.200 -0.137 0.000 1.077 49 S HN 1.095 nan 8.310 nan 0.000 0.485 50 L N 2.601 123.719 121.223 -0.174 0.000 2.296 50 L HA 0.687 5.016 4.340 -0.018 0.000 0.286 50 L C -1.848 174.926 176.870 -0.161 0.000 1.023 50 L CA -0.193 54.615 54.840 -0.053 0.000 0.812 50 L CB 0.056 42.097 42.059 -0.030 0.000 1.223 50 L HN 0.528 nan 8.230 nan 0.000 0.421 51 F N 2.553 122.569 119.950 0.110 0.000 2.508 51 F HA 0.403 4.919 4.527 -0.018 0.000 0.325 51 F C 0.003 175.884 175.800 0.134 0.000 1.090 51 F CA -0.811 57.270 58.000 0.134 0.000 0.945 51 F CB 1.510 40.579 39.000 0.114 0.000 1.156 51 F HN 0.420 nan 8.300 nan 0.000 0.463 52 D N 1.923 122.531 120.400 0.347 0.000 2.317 52 D HA 0.376 5.005 4.640 -0.018 0.000 0.234 52 D C -0.151 176.286 176.300 0.228 0.000 1.112 52 D CA -0.258 53.907 54.000 0.274 0.000 0.840 52 D CB 1.337 42.383 40.800 0.410 0.000 1.078 52 D HN 0.337 nan 8.370 nan 0.000 0.486 53 V N 1.357 121.385 119.914 0.191 0.000 2.915 53 V HA 0.258 4.367 4.120 -0.018 0.000 0.364 53 V C 1.088 177.228 176.094 0.077 0.000 1.354 53 V CA -0.450 61.961 62.300 0.185 0.000 1.213 53 V CB 0.031 31.876 31.823 0.037 0.000 1.268 53 V HN 0.333 nan 8.190 nan 0.000 0.557 54 S N 1.821 117.576 115.700 0.091 0.000 2.547 54 S HA -0.097 4.363 4.470 -0.018 0.000 0.235 54 S C 1.717 176.146 174.600 -0.286 0.000 0.980 54 S CA 1.467 59.636 58.200 -0.050 0.000 0.941 54 S CB -0.502 62.694 63.200 -0.006 0.000 0.763 54 S HN 1.010 nan 8.310 nan 0.000 0.532 55 H N -0.141 118.511 119.070 -0.696 0.000 2.548 55 H HA 0.258 4.803 4.556 -0.018 0.000 0.268 55 H C 0.522 175.507 175.328 -0.572 0.000 0.975 55 H CA -0.096 55.177 56.048 -1.292 0.000 1.195 55 H CB -0.517 28.213 29.762 -1.720 0.000 1.397 55 H HN 0.279 nan 8.280 nan 0.000 0.572 56 M N 1.476 120.715 119.600 -0.601 0.000 2.248 56 M HA 0.059 4.528 4.480 -0.018 0.000 0.337 56 M C 0.129 176.314 176.300 -0.193 0.000 1.121 56 M CA -0.768 54.300 55.300 -0.387 0.000 1.155 56 M CB 1.007 33.412 32.600 -0.326 0.000 1.514 56 M HN 0.156 nan 8.290 nan 0.000 0.452 57 L N 3.554 124.721 121.223 -0.092 0.000 2.319 57 L HA 0.170 4.500 4.340 -0.018 0.000 0.280 57 L C -0.456 176.389 176.870 -0.041 0.000 1.099 57 L CA 0.562 55.389 54.840 -0.023 0.000 0.828 57 L CB 0.359 42.475 42.059 0.096 0.000 1.150 57 L HN 0.583 nan 8.230 nan 0.000 0.442 58 Q N 4.144 123.935 119.800 -0.016 0.000 2.333 58 Q HA 0.561 4.891 4.340 -0.018 0.000 0.268 58 Q C -0.700 175.331 176.000 0.051 0.000 1.007 58 Q CA -0.598 55.210 55.803 0.008 0.000 0.810 58 Q CB 1.812 30.619 28.738 0.115 0.000 1.264 58 Q HN 0.785 nan 8.270 nan 0.000 0.452 59 T N -0.533 114.041 114.554 0.034 0.000 2.906 59 T HA 0.623 4.962 4.350 -0.018 0.000 0.295 59 T C -0.654 174.119 174.700 0.122 0.000 1.075 59 T CA -1.038 61.106 62.100 0.073 0.000 1.005 59 T CB 2.019 70.925 68.868 0.064 0.000 1.136 59 T HN 0.314 nan 8.240 nan 0.000 0.498 60 K N 1.581 122.049 120.400 0.113 0.000 2.345 60 K HA 0.537 4.847 4.320 -0.018 0.000 0.255 60 K C -0.932 175.732 176.600 0.107 0.000 0.934 60 K CA -1.010 55.364 56.287 0.145 0.000 0.801 60 K CB 1.817 34.317 32.500 0.000 0.000 1.137 60 K HN 0.494 nan 8.250 nan 0.000 0.424 61 I N 5.245 125.902 120.570 0.144 0.000 2.312 61 I HA 0.317 4.476 4.170 -0.018 0.000 0.290 61 I C 0.090 176.281 176.117 0.124 0.000 1.008 61 I CA -0.529 60.835 61.300 0.106 0.000 1.226 61 I CB 0.503 38.559 38.000 0.093 0.000 1.371 61 I HN 0.453 nan 8.210 nan 0.000 0.468 62 L N 4.550 125.824 121.223 0.086 0.000 2.376 62 L HA 0.979 5.308 4.340 -0.018 0.000 0.267 62 L C 0.642 177.549 176.870 0.061 0.000 1.035 62 L CA -0.847 54.043 54.840 0.083 0.000 0.800 62 L CB 1.356 43.444 42.059 0.049 0.000 1.290 62 L HN 0.771 nan 8.230 nan 0.000 0.462 63 G N -0.039 108.794 108.800 0.054 0.000 2.663 63 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.686 63 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.686 63 G C 0.335 175.257 174.900 0.036 0.000 1.246 63 G CA -0.143 44.980 45.100 0.039 0.000 0.795 63 G HN 0.919 nan 8.290 nan 0.000 0.627 64 S N -0.947 114.770 115.700 0.027 0.000 2.447 64 S HA -0.002 4.458 4.470 -0.018 0.000 0.233 64 S C 0.981 175.594 174.600 0.021 0.000 1.006 64 S CA 1.838 60.052 58.200 0.023 0.000 0.957 64 S CB 0.191 63.402 63.200 0.017 0.000 0.773 64 S HN 0.582 nan 8.310 nan 0.000 0.507 65 D N 1.617 122.031 120.400 0.023 0.000 2.463 65 D HA 0.132 4.762 4.640 -0.018 0.000 0.224 65 D C 1.719 178.036 176.300 0.027 0.000 1.174 65 D CA -0.078 53.936 54.000 0.022 0.000 0.829 65 D CB 0.190 41.002 40.800 0.019 0.000 0.993 65 D HN 0.676 nan 8.370 nan 0.000 0.497 66 R N -0.005 120.514 120.500 0.033 0.000 2.096 66 R HA -0.075 4.254 4.340 -0.018 0.000 0.235 66 R C 1.663 177.985 176.300 0.036 0.000 1.127 66 R CA 0.888 57.012 56.100 0.041 0.000 0.968 66 R CB -0.789 29.543 30.300 0.053 0.000 0.861 66 R HN -0.049 nan 8.270 nan 0.000 0.440 67 V N 1.990 121.920 119.914 0.027 0.000 2.358 67 V HA -0.225 3.884 4.120 -0.018 0.000 0.246 67 V C 2.671 178.781 176.094 0.027 0.000 1.047 67 V CA 2.120 64.433 62.300 0.022 0.000 1.035 67 V CB -0.618 31.213 31.823 0.014 0.000 0.658 67 V HN 0.431 nan 8.190 nan 0.000 0.452 68 K N 0.162 120.578 120.400 0.027 0.000 2.063 68 K HA -0.220 4.090 4.320 -0.018 0.000 0.208 68 K C 2.240 178.861 176.600 0.035 0.000 1.048 68 K CA 1.903 58.207 56.287 0.029 0.000 0.928 68 K CB -0.247 32.267 32.500 0.023 0.000 0.713 68 K HN 0.445 nan 8.250 nan 0.000 0.442 69 L N 0.548 121.792 121.223 0.035 0.000 1.994 69 L HA -0.194 4.135 4.340 -0.018 0.000 0.208 69 L C 2.597 179.501 176.870 0.056 0.000 1.071 69 L CA 1.503 56.367 54.840 0.039 0.000 0.745 69 L CB -0.282 41.800 42.059 0.038 0.000 0.892 69 L HN 0.294 nan 8.230 nan 0.000 0.431 70 M N 0.050 119.687 119.600 0.061 0.000 2.159 70 M HA -0.214 4.256 4.480 -0.018 0.000 0.263 70 M C 2.023 178.369 176.300 0.076 0.000 1.063 70 M CA 1.780 57.128 55.300 0.081 0.000 1.110 70 M CB -0.435 32.197 32.600 0.052 0.000 1.374 70 M HN 0.274 nan 8.290 nan 0.000 0.411 71 E N -0.894 119.339 120.200 0.054 0.000 2.268 71 E HA -0.115 4.225 4.350 -0.018 0.000 0.195 71 E C 1.785 178.437 176.600 0.087 0.000 0.995 71 E CA 1.251 57.686 56.400 0.058 0.000 0.836 71 E CB -0.243 29.486 29.700 0.048 0.000 0.763 71 E HN 0.696 nan 8.360 nan 0.000 0.491 72 S N 0.161 115.907 115.700 0.076 0.000 2.515 72 S HA -0.002 4.457 4.470 -0.018 0.000 0.231 72 S C 1.780 176.435 174.600 0.092 0.000 0.987 72 S CA 0.465 58.710 58.200 0.074 0.000 0.936 72 S CB -0.037 63.190 63.200 0.045 0.000 0.766 72 S HN 0.172 nan 8.310 nan 0.000 0.528 73 L N 0.802 122.098 121.223 0.122 0.000 2.609 73 L HA 0.385 4.714 4.340 -0.018 0.000 0.230 73 L C 0.658 177.684 176.870 0.260 0.000 1.064 73 L CA -0.089 54.858 54.840 0.179 0.000 0.873 73 L CB 0.615 42.795 42.059 0.202 0.000 1.139 73 L HN 0.348 nan 8.230 nan 0.000 0.490 74 V N -2.765 117.241 119.914 0.154 0.000 3.096 74 V HA 0.371 4.480 4.120 -0.018 0.000 0.319 74 V C 1.021 177.072 176.094 -0.073 0.000 1.103 74 V CA -0.381 61.929 62.300 0.016 0.000 1.016 74 V CB 1.728 33.484 31.823 -0.110 0.000 1.090 74 V HN -0.040 nan 8.190 nan 0.000 0.449 75 V N -1.258 118.511 119.914 -0.243 0.000 3.608 75 V HA 0.507 4.616 4.120 -0.018 0.000 0.269 75 V C 0.969 176.822 176.094 -0.401 0.000 1.245 75 V CA 0.785 62.773 62.300 -0.520 0.000 1.138 75 V CB -0.818 30.583 31.823 -0.702 0.000 0.841 75 V HN 1.194 nan 8.190 nan 0.000 0.451 76 G N -0.131 108.521 108.800 -0.247 0.000 2.504 76 G HA2 0.416 4.365 3.960 -0.018 0.000 0.288 76 G HA3 0.416 4.365 3.960 -0.018 0.000 0.288 76 G C -1.084 173.757 174.900 -0.098 0.000 1.182 76 G CA -0.440 44.555 45.100 -0.175 0.000 0.894 76 G HN 0.244 nan 8.290 nan 0.000 0.521 77 D N 1.118 121.480 120.400 -0.064 0.000 2.470 77 D HA 0.132 4.762 4.640 -0.018 0.000 0.226 77 D C 1.532 177.814 176.300 -0.029 0.000 1.196 77 D CA -0.381 53.602 54.000 -0.029 0.000 0.979 77 D CB 0.750 41.542 40.800 -0.013 0.000 1.059 77 D HN 0.056 nan 8.370 nan 0.000 0.515 78 I N 1.124 121.677 120.570 -0.028 0.000 2.353 78 I HA -0.145 4.015 4.170 -0.018 0.000 0.248 78 I C 2.325 178.431 176.117 -0.017 0.000 1.119 78 I CA 0.554 61.837 61.300 -0.028 0.000 1.417 78 I CB -1.166 36.820 38.000 -0.024 0.000 1.078 78 I HN 0.222 nan 8.210 nan 0.000 0.421 79 A N 0.812 123.628 122.820 -0.008 0.000 1.978 79 A HA -0.199 4.111 4.320 -0.018 0.000 0.220 79 A C 2.082 179.662 177.584 -0.007 0.000 1.170 79 A CA 1.561 53.596 52.037 -0.004 0.000 0.636 79 A CB -0.536 18.466 19.000 0.003 0.000 0.810 79 A HN 0.354 nan 8.150 nan 0.000 0.448 80 E N -0.245 119.950 120.200 -0.008 0.000 2.418 80 E HA 0.090 4.430 4.350 -0.018 0.000 0.197 80 E C 0.204 176.796 176.600 -0.015 0.000 1.026 80 E CA -0.018 56.377 56.400 -0.008 0.000 0.862 80 E CB -0.341 29.357 29.700 -0.005 0.000 0.799 80 E HN 0.630 nan 8.360 nan 0.000 0.518 81 L N 2.073 123.284 121.223 -0.021 0.000 2.499 81 L HA 0.068 4.397 4.340 -0.018 0.000 0.273 81 L C 0.809 177.663 176.870 -0.027 0.000 1.195 81 L CA 0.031 54.854 54.840 -0.028 0.000 0.882 81 L CB 0.390 42.427 42.059 -0.036 0.000 1.133 81 L HN 0.003 nan 8.230 nan 0.000 0.483 82 R N 3.420 123.903 120.500 -0.028 0.000 2.707 82 R HA 0.227 4.556 4.340 -0.018 0.000 0.270 82 R C -2.242 174.040 176.300 -0.031 0.000 1.083 82 R CA -1.706 54.379 56.100 -0.026 0.000 1.182 82 R CB -0.215 30.071 30.300 -0.024 0.000 1.084 82 R HN 0.334 nan 8.270 nan 0.000 0.528 83 P HA -0.064 nan 4.420 nan 0.000 0.264 83 P C -0.671 176.605 177.300 -0.039 0.000 1.193 83 P CA 0.545 63.623 63.100 -0.037 0.000 0.763 83 P CB 0.336 32.017 31.700 -0.032 0.000 0.810 84 N N -0.347 118.324 118.700 -0.049 0.000 2.782 84 N HA -0.205 4.525 4.740 -0.018 0.000 0.251 84 N C -0.119 175.368 175.510 -0.039 0.000 1.101 84 N CA 0.953 53.976 53.050 -0.044 0.000 0.764 84 N CB -1.263 37.201 38.487 -0.039 0.000 1.122 84 N HN 0.625 nan 8.380 nan 0.000 0.561 85 Q N 0.033 119.807 119.800 -0.044 0.000 2.306 85 Q HA 0.653 4.982 4.340 -0.018 0.000 0.265 85 Q C 0.086 176.048 176.000 -0.063 0.000 1.022 85 Q CA -0.458 55.311 55.803 -0.057 0.000 0.853 85 Q CB 1.683 30.389 28.738 -0.053 0.000 1.327 85 Q HN 0.245 nan 8.270 nan 0.000 0.449 86 G N 0.412 109.158 108.800 -0.091 0.000 2.818 86 G HA2 0.671 4.621 3.960 -0.018 0.000 0.286 86 G HA3 0.671 4.621 3.960 -0.018 0.000 0.286 86 G C -1.447 173.378 174.900 -0.126 0.000 1.364 86 G CA -0.399 44.644 45.100 -0.096 0.000 0.938 86 G HN 0.536 nan 8.290 nan 0.000 0.490 87 T N -1.114 113.371 114.554 -0.115 0.000 2.885 87 T HA 0.460 4.800 4.350 -0.018 0.000 0.322 87 T C -1.453 173.192 174.700 -0.091 0.000 1.387 87 T CA -0.437 61.609 62.100 -0.089 0.000 1.041 87 T CB 1.491 70.332 68.868 -0.044 0.000 1.287 87 T HN 0.808 nan 8.240 nan 0.000 0.491 88 L N 3.286 124.496 121.223 -0.023 0.000 2.397 88 L HA 0.795 5.124 4.340 -0.018 0.000 0.271 88 L C 0.088 176.859 176.870 -0.166 0.000 1.148 88 L CA 0.845 55.653 54.840 -0.053 0.000 0.825 88 L CB 1.121 43.248 42.059 0.113 0.000 1.117 88 L HN 0.651 nan 8.230 nan 0.000 0.456 89 S N 3.411 118.963 115.700 -0.247 0.000 2.776 89 S HA 0.826 5.286 4.470 -0.018 0.000 0.292 89 S C -1.521 172.866 174.600 -0.355 0.000 1.187 89 S CA -0.727 57.284 58.200 -0.316 0.000 0.834 89 S CB 0.830 63.851 63.200 -0.298 0.000 1.199 89 S HN 0.602 nan 8.310 nan 0.000 0.514 90 L N 1.445 122.456 121.223 -0.354 0.000 2.422 90 L HA 0.581 4.911 4.340 -0.018 0.000 0.264 90 L C -1.357 175.375 176.870 -0.230 0.000 0.984 90 L CA -0.533 54.127 54.840 -0.299 0.000 0.819 90 L CB 1.793 43.734 42.059 -0.197 0.000 1.330 90 L HN 0.593 nan 8.230 nan 0.000 0.410 91 F N 0.995 120.875 119.950 -0.117 0.000 2.420 91 F HA 0.470 4.987 4.527 -0.016 0.000 0.352 91 F C 0.796 176.559 175.800 -0.061 0.000 1.108 91 F CA -0.441 57.505 58.000 -0.090 0.000 1.162 91 F CB 1.866 40.800 39.000 -0.111 0.000 1.118 91 F HN 0.450 nan 8.300 nan 0.000 0.510 92 T N 0.044 114.703 114.554 0.174 0.000 2.924 92 T HA 0.537 4.877 4.350 -0.018 0.000 0.291 92 T C -0.599 174.154 174.700 0.088 0.000 1.045 92 T CA -1.142 61.027 62.100 0.115 0.000 1.015 92 T CB 1.885 70.830 68.868 0.129 0.000 1.103 92 T HN 0.507 nan 8.240 nan 0.000 0.496 93 N N 0.108 118.841 118.700 0.054 0.000 2.563 93 N HA 0.337 5.067 4.740 -0.018 0.000 0.288 93 N C 0.686 176.212 175.510 0.026 0.000 1.246 93 N CA -0.982 52.080 53.050 0.021 0.000 0.946 93 N CB 0.327 38.807 38.487 -0.012 0.000 1.213 93 N HN 0.511 nan 8.380 nan 0.000 0.578 94 E N -0.533 119.670 120.200 0.005 0.000 2.265 94 E HA -0.094 4.245 4.350 -0.018 0.000 0.196 94 E C 1.116 177.716 176.600 -0.001 0.000 0.996 94 E CA 1.105 57.504 56.400 -0.002 0.000 0.832 94 E CB -0.551 29.141 29.700 -0.013 0.000 0.756 94 E HN 0.712 nan 8.360 nan 0.000 0.491 95 A N -0.331 122.488 122.820 -0.002 0.000 2.251 95 A HA 0.328 4.638 4.320 -0.018 0.000 0.209 95 A C 1.724 179.318 177.584 0.016 0.000 1.187 95 A CA 1.014 53.051 52.037 0.000 0.000 0.823 95 A CB -0.049 18.943 19.000 -0.013 0.000 0.846 95 A HN 0.263 nan 8.150 nan 0.000 0.486 96 G N -1.887 106.934 108.800 0.034 0.000 2.175 96 G HA2 -0.063 3.887 3.960 -0.018 0.000 0.244 96 G HA3 -0.063 3.887 3.960 -0.018 0.000 0.244 96 G C 0.766 175.698 174.900 0.054 0.000 0.982 96 G CA 0.268 45.407 45.100 0.065 0.000 0.641 96 G HN 1.372 nan 8.290 nan 0.000 0.527 97 G N -0.490 108.322 108.800 0.021 0.000 2.572 97 G HA2 0.564 4.513 3.960 -0.018 0.000 0.261 97 G HA3 0.564 4.513 3.960 -0.018 0.000 0.261 97 G C 0.118 175.049 174.900 0.051 0.000 1.197 97 G CA -0.524 44.582 45.100 0.009 0.000 0.870 97 G HN 0.656 nan 8.290 nan 0.000 0.548 98 I N 0.769 121.396 120.570 0.096 0.000 2.331 98 I HA 0.170 4.329 4.170 -0.018 0.000 0.292 98 I C 0.895 177.151 176.117 0.232 0.000 0.998 98 I CA -0.395 61.001 61.300 0.159 0.000 1.267 98 I CB 1.827 39.955 38.000 0.212 0.000 1.386 98 I HN 0.371 nan 8.210 nan 0.000 0.476 99 L N 3.762 125.051 121.223 0.109 0.000 2.307 99 L HA 0.230 4.560 4.340 -0.018 0.000 0.211 99 L C 0.070 176.697 176.870 -0.405 0.000 1.099 99 L CA 0.688 55.534 54.840 0.010 0.000 0.816 99 L CB -0.060 41.998 42.059 -0.002 0.000 0.952 99 L HN 0.673 nan 8.230 nan 0.000 0.455 100 D N -1.357 118.788 120.400 -0.425 0.000 2.983 100 D HA 0.063 4.693 4.640 -0.018 0.000 0.269 100 D C -1.947 174.170 176.300 -0.306 0.000 1.121 100 D CA -0.577 52.958 54.000 -0.775 0.000 0.724 100 D CB 1.146 41.689 40.800 -0.428 0.000 1.381 100 D HN 0.026 nan 8.370 nan 0.000 0.442 101 D N 1.012 121.267 120.400 -0.241 0.000 2.268 101 D HA 0.703 5.332 4.640 -0.018 0.000 0.249 101 D C 0.055 176.199 176.300 -0.260 0.000 1.008 101 D CA -0.500 53.387 54.000 -0.188 0.000 0.939 101 D CB 1.805 42.580 40.800 -0.042 0.000 1.170 101 D HN 0.571 nan 8.370 nan 0.000 0.468 102 L N -3.435 117.602 121.223 -0.310 0.000 2.892 102 L HA 0.612 4.941 4.340 -0.018 0.000 0.269 102 L C -1.698 175.013 176.870 -0.265 0.000 1.058 102 L CA -1.237 53.413 54.840 -0.318 0.000 0.923 102 L CB 1.824 43.587 42.059 -0.494 0.000 1.518 102 L HN 0.202 nan 8.230 nan 0.000 0.402 103 I N 2.191 122.613 120.570 -0.247 0.000 2.436 103 I HA 0.608 4.768 4.170 -0.018 0.000 0.289 103 I C -0.663 175.313 176.117 -0.235 0.000 1.010 103 I CA -0.736 60.438 61.300 -0.210 0.000 1.098 103 I CB 1.815 39.707 38.000 -0.181 0.000 1.266 103 I HN 0.517 nan 8.210 nan 0.000 0.434 104 V N 6.547 126.346 119.914 -0.191 0.000 2.540 104 V HA 0.653 4.763 4.120 -0.018 0.000 0.302 104 V C -0.400 175.636 176.094 -0.097 0.000 1.035 104 V CA 0.101 62.307 62.300 -0.156 0.000 0.873 104 V CB 2.151 33.890 31.823 -0.140 0.000 0.992 104 V HN 0.893 nan 8.190 nan 0.000 0.428 105 T N 5.637 120.164 114.554 -0.044 0.000 2.829 105 T HA 0.376 4.716 4.350 -0.018 0.000 0.280 105 T C -0.338 174.361 174.700 -0.002 0.000 0.999 105 T CA -0.357 61.744 62.100 0.001 0.000 0.983 105 T CB 1.062 69.987 68.868 0.095 0.000 0.968 105 T HN 0.697 nan 8.240 nan 0.000 0.446 106 N N 3.373 122.054 118.700 -0.032 0.000 2.645 106 N HA 0.123 4.852 4.740 -0.018 0.000 0.233 106 N C 0.138 175.600 175.510 -0.080 0.000 1.058 106 N CA -0.271 52.749 53.050 -0.050 0.000 0.942 106 N CB 0.549 39.011 38.487 -0.041 0.000 1.210 106 N HN 0.771 nan 8.380 nan 0.000 0.512 107 T N -0.262 114.203 114.554 -0.148 0.000 2.898 107 T HA 0.055 4.394 4.350 -0.018 0.000 0.301 107 T C 1.592 176.192 174.700 -0.166 0.000 1.049 107 T CA -0.250 61.729 62.100 -0.201 0.000 1.095 107 T CB 0.630 69.252 68.868 -0.411 0.000 0.976 107 T HN 0.352 nan 8.240 nan 0.000 0.539 108 S N 0.512 116.143 115.700 -0.116 0.000 2.469 108 S HA -0.035 4.424 4.470 -0.018 0.000 0.238 108 S C 0.623 175.182 174.600 -0.067 0.000 0.998 108 S CA 0.301 58.458 58.200 -0.073 0.000 0.957 108 S CB -0.499 62.672 63.200 -0.048 0.000 0.764 108 S HN 0.821 nan 8.310 nan 0.000 0.514 109 E N 1.626 121.764 120.200 -0.104 0.000 4.127 109 E HA 0.547 4.886 4.350 -0.018 0.000 0.334 109 E C 1.122 177.706 176.600 -0.026 0.000 1.483 109 E CA 0.407 56.788 56.400 -0.032 0.000 1.817 109 E CB -0.181 29.550 29.700 0.052 0.000 1.406 109 E HN 0.260 nan 8.360 nan 0.000 0.813 110 G N 0.403 109.254 108.800 0.084 0.000 3.949 110 G HA2 0.169 4.119 3.960 -0.018 0.000 0.295 110 G HA3 0.169 4.119 3.960 -0.018 0.000 0.295 110 G C -0.655 174.337 174.900 0.154 0.000 1.286 110 G CA -0.059 45.091 45.100 0.083 0.000 1.171 110 G HN 0.427 nan 8.290 nan 0.000 0.586 111 H N -1.787 117.297 119.070 0.023 0.000 3.042 111 H HA 0.392 4.938 4.556 -0.017 0.000 0.346 111 H C -1.740 173.619 175.328 0.053 0.000 1.294 111 H CA -1.132 54.938 56.048 0.037 0.000 1.141 111 H CB 0.760 30.548 29.762 0.043 0.000 1.872 111 H HN -0.093 nan 8.280 nan 0.000 0.541 112 L N 2.048 123.358 121.223 0.145 0.000 2.307 112 L HA 0.250 4.579 4.340 -0.018 0.000 0.282 112 L C -0.844 176.176 176.870 0.249 0.000 1.051 112 L CA -1.044 53.855 54.840 0.097 0.000 0.804 112 L CB 0.887 42.988 42.059 0.069 0.000 1.197 112 L HN 0.509 nan 8.230 nan 0.000 0.431 113 Y N 3.691 124.026 120.300 0.059 0.000 2.342 113 Y HA 0.561 5.100 4.550 -0.018 0.000 0.338 113 Y C -0.852 175.066 175.900 0.029 0.000 0.965 113 Y CA -0.893 57.264 58.100 0.095 0.000 1.159 113 Y CB 1.244 39.749 38.460 0.074 0.000 1.157 113 Y HN 0.210 nan 8.280 nan 0.000 0.486 114 V N 7.052 126.769 119.914 -0.328 0.000 2.555 114 V HA 0.574 4.683 4.120 -0.018 0.000 0.302 114 V C -0.845 174.965 176.094 -0.472 0.000 1.038 114 V CA -0.959 61.127 62.300 -0.357 0.000 0.887 114 V CB 1.667 33.422 31.823 -0.114 0.000 0.991 114 V HN 0.568 nan 8.190 nan 0.000 0.434 115 V N 4.019 123.673 119.914 -0.434 0.000 2.444 115 V HA 0.742 4.851 4.120 -0.018 0.000 0.294 115 V C -0.052 175.914 176.094 -0.213 0.000 1.022 115 V CA -0.252 61.852 62.300 -0.327 0.000 0.850 115 V CB 1.818 33.437 31.823 -0.340 0.000 0.992 115 V HN 1.048 nan 8.190 nan 0.000 0.426 116 S N 3.338 118.956 115.700 -0.136 0.000 2.661 116 S HA 0.566 5.026 4.470 -0.018 0.000 0.285 116 S C -0.656 173.898 174.600 -0.076 0.000 1.138 116 S CA -1.097 57.046 58.200 -0.095 0.000 0.855 116 S CB 1.526 64.728 63.200 0.004 0.000 1.136 116 S HN 0.525 nan 8.310 nan 0.000 0.484 117 N N 0.688 119.354 118.700 -0.057 0.000 2.412 117 N HA 0.165 4.894 4.740 -0.018 0.000 0.254 117 N C 1.377 176.919 175.510 0.053 0.000 1.232 117 N CA 0.574 53.608 53.050 -0.026 0.000 0.880 117 N CB 1.032 39.533 38.487 0.022 0.000 1.076 117 N HN 0.825 nan 8.380 nan 0.000 0.458 118 A N 3.035 125.864 122.820 0.014 0.000 1.940 118 A HA -0.101 4.209 4.320 -0.018 0.000 0.219 118 A C 1.995 179.781 177.584 0.336 0.000 1.176 118 A CA 1.889 54.014 52.037 0.145 0.000 0.631 118 A CB -0.821 18.202 19.000 0.039 0.000 0.814 118 A HN 0.725 nan 8.150 nan 0.000 0.446 119 G N -1.936 106.988 108.800 0.207 0.000 2.559 119 G HA2 -0.052 3.898 3.960 -0.018 0.000 0.216 119 G HA3 -0.052 3.898 3.960 -0.018 0.000 0.216 119 G C 0.869 175.847 174.900 0.130 0.000 1.126 119 G CA 1.300 46.492 45.100 0.154 0.000 0.778 119 G HN 0.539 nan 8.290 nan 0.000 0.543 120 C N 0.803 120.182 119.300 0.131 0.000 3.115 120 C HA 0.257 4.707 4.460 -0.018 0.000 0.277 120 C C 2.015 177.039 174.990 0.058 0.000 1.460 120 C CA -1.351 57.693 59.018 0.043 0.000 1.789 120 C CB -1.473 26.259 27.740 -0.015 0.000 2.674 120 C HN 0.735 nan 8.230 nan 0.000 0.582 121 W N 2.200 123.524 121.300 0.040 0.000 2.338 121 W HA -0.123 4.526 4.660 -0.018 0.000 0.304 121 W C 1.158 177.691 176.519 0.024 0.000 1.212 121 W CA 1.646 59.016 57.345 0.041 0.000 1.264 121 W CB -0.892 28.620 29.460 0.087 0.000 1.142 121 W HN 0.327 nan 8.180 nan 0.000 0.512 122 E N 1.207 120.864 120.200 -0.905 0.000 2.051 122 E HA -0.224 4.115 4.350 -0.018 0.000 0.192 122 E C 2.223 178.601 176.600 -0.370 0.000 0.991 122 E CA 2.164 58.015 56.400 -0.915 0.000 0.799 122 E CB -0.537 28.585 29.700 -0.963 0.000 0.748 122 E HN 0.236 nan 8.360 nan 0.000 0.449 123 K N 0.740 120.980 120.400 -0.266 0.000 2.002 123 K HA -0.202 4.107 4.320 -0.018 0.000 0.209 123 K C 1.316 177.814 176.600 -0.171 0.000 1.048 123 K CA 1.808 57.987 56.287 -0.180 0.000 0.930 123 K CB -0.062 32.357 32.500 -0.134 0.000 0.714 123 K HN 0.014 nan 8.250 nan 0.000 0.438 124 D N 1.101 121.425 120.400 -0.126 0.000 2.117 124 D HA -0.170 4.460 4.640 -0.018 0.000 0.197 124 D C 1.894 178.128 176.300 -0.110 0.000 0.987 124 D CA 0.732 54.642 54.000 -0.149 0.000 0.829 124 D CB -0.284 40.545 40.800 0.048 0.000 0.961 124 D HN 0.155 nan 8.370 nan 0.000 0.460 125 L N 0.924 122.152 121.223 0.008 0.000 2.046 125 L HA -0.050 4.279 4.340 -0.018 0.000 0.208 125 L C 2.092 178.949 176.870 -0.021 0.000 1.077 125 L CA 1.673 56.547 54.840 0.056 0.000 0.747 125 L CB -0.852 41.333 42.059 0.210 0.000 0.896 125 L HN -0.016 nan 8.230 nan 0.000 0.432 126 A N -0.746 122.032 122.820 -0.071 0.000 1.902 126 A HA -0.199 4.111 4.320 -0.018 0.000 0.217 126 A C 2.255 179.772 177.584 -0.113 0.000 1.181 126 A CA 1.849 53.835 52.037 -0.085 0.000 0.623 126 A CB -0.998 17.937 19.000 -0.110 0.000 0.818 126 A HN 0.478 nan 8.150 nan 0.000 0.443 127 L N -0.519 120.597 121.223 -0.178 0.000 1.989 127 L HA -0.178 4.151 4.340 -0.018 0.000 0.211 127 L C 2.589 179.336 176.870 -0.205 0.000 1.071 127 L CA 2.322 57.019 54.840 -0.239 0.000 0.749 127 L CB -0.398 41.404 42.059 -0.429 0.000 0.890 127 L HN 0.450 nan 8.230 nan 0.000 0.431 128 M N -1.563 117.919 119.600 -0.196 0.000 2.132 128 M HA -0.198 4.271 4.480 -0.018 0.000 0.263 128 M C 2.337 178.610 176.300 -0.046 0.000 1.065 128 M CA 1.741 56.979 55.300 -0.102 0.000 1.122 128 M CB -0.414 32.162 32.600 -0.040 0.000 1.365 128 M HN 0.316 nan 8.290 nan 0.000 0.411 129 Q N 1.085 120.864 119.800 -0.035 0.000 2.084 129 Q HA -0.186 4.143 4.340 -0.018 0.000 0.202 129 Q C 1.296 177.282 176.000 -0.023 0.000 0.978 129 Q CA 1.885 57.680 55.803 -0.014 0.000 0.844 129 Q CB -0.195 28.542 28.738 -0.001 0.000 0.898 129 Q HN 0.396 nan 8.270 nan 0.000 0.426 130 D N -0.446 119.929 120.400 -0.042 0.000 2.144 130 D HA -0.126 4.504 4.640 -0.018 0.000 0.200 130 D C 1.578 177.858 176.300 -0.034 0.000 0.978 130 D CA 1.150 55.127 54.000 -0.040 0.000 0.833 130 D CB -0.143 40.625 40.800 -0.054 0.000 0.961 130 D HN 0.141 nan 8.370 nan 0.000 0.470 131 K N 0.791 121.166 120.400 -0.042 0.000 2.097 131 K HA -0.037 4.273 4.320 -0.018 0.000 0.205 131 K C 1.841 178.434 176.600 -0.012 0.000 1.050 131 K CA 0.540 56.810 56.287 -0.029 0.000 0.938 131 K CB -0.435 32.045 32.500 -0.034 0.000 0.718 131 K HN -0.064 nan 8.250 nan 0.000 0.442 132 V N 1.225 121.134 119.914 -0.008 0.000 2.295 132 V HA -0.244 3.866 4.120 -0.018 0.000 0.246 132 V C 2.363 178.457 176.094 0.001 0.000 1.049 132 V CA 2.073 64.375 62.300 0.003 0.000 1.024 132 V CB -0.405 31.423 31.823 0.008 0.000 0.648 132 V HN 0.336 nan 8.190 nan 0.000 0.447 133 R N -0.375 120.122 120.500 -0.004 0.000 2.096 133 R HA -0.200 4.129 4.340 -0.018 0.000 0.235 133 R C 2.358 178.655 176.300 -0.005 0.000 1.127 133 R CA 1.673 57.771 56.100 -0.004 0.000 0.968 133 R CB -0.330 29.966 30.300 -0.007 0.000 0.861 133 R HN 0.652 nan 8.270 nan 0.000 0.440 134 E N 1.135 121.330 120.200 -0.008 0.000 2.077 134 E HA -0.175 4.165 4.350 -0.018 0.000 0.193 134 E C 1.969 178.568 176.600 -0.003 0.000 0.989 134 E CA 0.968 57.363 56.400 -0.008 0.000 0.800 134 E CB 0.035 29.728 29.700 -0.011 0.000 0.746 134 E HN 0.274 nan 8.360 nan 0.000 0.452 135 L N 0.344 121.567 121.223 0.000 0.000 2.156 135 L HA -0.162 4.168 4.340 -0.018 0.000 0.208 135 L C 2.652 179.525 176.870 0.005 0.000 1.095 135 L CA 1.001 55.843 54.840 0.004 0.000 0.770 135 L CB -0.365 41.699 42.059 0.009 0.000 0.914 135 L HN 0.213 nan 8.230 nan 0.000 0.439 136 Q N -0.343 119.460 119.800 0.004 0.000 2.119 136 Q HA -0.186 4.143 4.340 -0.018 0.000 0.201 136 Q C 1.951 177.953 176.000 0.003 0.000 0.972 136 Q CA 1.179 56.984 55.803 0.005 0.000 0.847 136 Q CB -0.152 28.589 28.738 0.005 0.000 0.903 136 Q HN 0.388 nan 8.270 nan 0.000 0.433 137 N N 1.076 119.777 118.700 0.001 0.000 2.166 137 N HA -0.159 4.571 4.740 -0.018 0.000 0.186 137 N C 1.213 176.723 175.510 0.000 0.000 1.019 137 N CA 1.234 54.284 53.050 -0.000 0.000 0.856 137 N CB 0.079 38.565 38.487 -0.003 0.000 0.993 137 N HN 0.307 nan 8.380 nan 0.000 0.426 138 Q N -1.059 118.741 119.800 0.001 0.000 2.482 138 Q HA 0.162 4.491 4.340 -0.018 0.000 0.209 138 Q C 0.615 176.616 176.000 0.002 0.000 0.961 138 Q CA 0.514 56.318 55.803 0.001 0.000 0.945 138 Q CB 0.231 28.970 28.738 0.001 0.000 1.012 138 Q HN 0.463 nan 8.270 nan 0.000 0.515 139 G N 1.008 109.810 108.800 0.003 0.000 2.141 139 G HA2 -0.202 3.748 3.960 -0.018 0.000 0.231 139 G HA3 -0.202 3.748 3.960 -0.018 0.000 0.231 139 G C 0.031 174.934 174.900 0.006 0.000 0.984 139 G CA -0.359 44.743 45.100 0.004 0.000 0.660 139 G HN 0.043 nan 8.290 nan 0.000 0.525 140 R N 0.240 120.745 120.500 0.007 0.000 2.553 140 R HA 0.541 4.870 4.340 -0.018 0.000 0.263 140 R C -0.717 175.589 176.300 0.011 0.000 1.066 140 R CA -0.777 55.328 56.100 0.009 0.000 1.135 140 R CB 0.634 30.940 30.300 0.011 0.000 1.148 140 R HN 0.258 nan 8.270 nan 0.000 0.558 141 D N 0.809 121.216 120.400 0.013 0.000 2.412 141 D HA 0.365 4.995 4.640 -0.018 0.000 0.224 141 D C -1.282 175.029 176.300 0.019 0.000 1.093 141 D CA -0.349 53.660 54.000 0.015 0.000 0.850 141 D CB 0.598 41.407 40.800 0.015 0.000 1.046 141 D HN 0.129 nan 8.370 nan 0.000 0.507 142 V N 2.624 122.550 119.914 0.020 0.000 3.204 142 V HA 0.926 5.035 4.120 -0.018 0.000 0.298 142 V C -0.555 175.553 176.094 0.023 0.000 1.328 142 V CA 0.008 62.323 62.300 0.025 0.000 1.035 142 V CB 1.879 33.717 31.823 0.025 0.000 1.095 142 V HN 0.641 nan 8.190 nan 0.000 0.442 143 G N 2.660 111.477 108.800 0.029 0.000 2.682 143 G HA2 0.731 4.681 3.960 -0.018 0.000 0.290 143 G HA3 0.731 4.681 3.960 -0.018 0.000 0.290 143 G C -2.286 172.633 174.900 0.031 0.000 1.425 143 G CA -0.438 44.677 45.100 0.025 0.000 0.807 143 G HN 1.175 nan 8.290 nan 0.000 0.482 144 L N -0.350 120.889 121.223 0.027 0.000 2.455 144 L HA 0.756 5.085 4.340 -0.018 0.000 0.264 144 L C -1.166 175.720 176.870 0.026 0.000 0.968 144 L CA -0.675 54.184 54.840 0.033 0.000 0.827 144 L CB 2.300 44.381 42.059 0.036 0.000 1.317 144 L HN 0.645 nan 8.230 nan 0.000 0.407 145 E N 3.621 123.836 120.200 0.025 0.000 2.272 145 E HA 0.399 4.739 4.350 -0.018 0.000 0.269 145 E C -1.411 175.207 176.600 0.030 0.000 0.877 145 E CA -0.869 55.541 56.400 0.016 0.000 0.755 145 E CB 3.100 32.793 29.700 -0.013 0.000 1.192 145 E HN 0.307 nan 8.360 nan 0.000 0.422 146 V N 4.250 124.183 119.914 0.031 0.000 2.406 146 V HA 0.196 4.306 4.120 -0.018 0.000 0.272 146 V C 0.278 176.388 176.094 0.026 0.000 1.043 146 V CA -0.465 61.857 62.300 0.037 0.000 0.915 146 V CB 0.443 32.288 31.823 0.036 0.000 0.988 146 V HN 0.527 nan 8.190 nan 0.000 0.466 147 L N 4.728 125.975 121.223 0.041 0.000 2.439 147 L HA 0.284 4.613 4.340 -0.018 0.000 0.269 147 L C 0.890 177.776 176.870 0.028 0.000 1.179 147 L CA -0.279 54.585 54.840 0.039 0.000 0.828 147 L CB 0.706 42.816 42.059 0.085 0.000 1.106 147 L HN 0.803 nan 8.230 nan 0.000 0.467 148 D N -1.244 119.168 120.400 0.021 0.000 2.395 148 D HA 0.046 4.675 4.640 -0.018 0.000 0.213 148 D C 0.221 176.539 176.300 0.030 0.000 1.110 148 D CA -0.354 53.659 54.000 0.022 0.000 0.835 148 D CB -0.121 40.688 40.800 0.016 0.000 0.965 148 D HN 0.209 nan 8.370 nan 0.000 0.505 149 N N 1.015 119.734 118.700 0.031 0.000 2.415 149 N HA 0.422 5.152 4.740 -0.018 0.000 0.248 149 N C 0.155 175.684 175.510 0.033 0.000 1.271 149 N CA -0.053 53.015 53.050 0.030 0.000 0.913 149 N CB 0.751 39.256 38.487 0.029 0.000 1.129 149 N HN 0.288 nan 8.380 nan 0.000 0.444 150 A N 0.344 123.182 122.820 0.029 0.000 2.240 150 A HA 0.670 4.979 4.320 -0.018 0.000 0.292 150 A C -0.722 176.878 177.584 0.027 0.000 1.121 150 A CA -0.194 51.858 52.037 0.026 0.000 0.851 150 A CB 0.363 19.376 19.000 0.021 0.000 1.167 150 A HN 0.516 nan 8.150 nan 0.000 0.503 151 L N -0.277 120.962 121.223 0.028 0.000 2.516 151 L HA 0.594 4.924 4.340 -0.018 0.000 0.267 151 L C -1.444 175.460 176.870 0.058 0.000 0.957 151 L CA 0.066 54.931 54.840 0.042 0.000 0.860 151 L CB 1.511 43.587 42.059 0.028 0.000 1.265 151 L HN 0.615 nan 8.230 nan 0.000 0.403 152 L N 4.149 125.411 121.223 0.065 0.000 2.362 152 L HA 0.950 5.280 4.340 -0.018 0.000 0.271 152 L C -0.333 176.609 176.870 0.119 0.000 1.002 152 L CA -0.872 54.021 54.840 0.089 0.000 0.818 152 L CB 2.042 44.128 42.059 0.046 0.000 1.298 152 L HN 0.731 nan 8.230 nan 0.000 0.420 153 A N 3.140 126.070 122.820 0.183 0.000 2.319 153 A HA 0.709 5.018 4.320 -0.018 0.000 0.310 153 A C -1.277 176.480 177.584 0.289 0.000 1.152 153 A CA -0.406 51.754 52.037 0.204 0.000 0.783 153 A CB 1.321 20.422 19.000 0.167 0.000 1.184 153 A HN 0.526 nan 8.150 nan 0.000 0.474 154 L N 2.855 124.208 121.223 0.215 0.000 2.294 154 L HA 0.502 4.832 4.340 -0.018 0.000 0.283 154 L C -0.672 176.324 176.870 0.209 0.000 1.015 154 L CA 0.188 55.152 54.840 0.206 0.000 0.831 154 L CB 1.213 43.356 42.059 0.141 0.000 1.217 154 L HN 0.691 nan 8.230 nan 0.000 0.420 155 Q N 4.059 124.020 119.800 0.269 0.000 2.356 155 Q HA 0.879 5.208 4.340 -0.018 0.000 0.270 155 Q C -0.314 175.783 176.000 0.162 0.000 1.058 155 Q CA -0.538 55.397 55.803 0.220 0.000 0.802 155 Q CB 2.447 31.338 28.738 0.255 0.000 1.303 155 Q HN 0.909 nan 8.270 nan 0.000 0.444 156 G N 1.908 110.763 108.800 0.092 0.000 2.339 156 G HA2 0.006 3.955 3.960 -0.018 0.000 0.381 156 G HA3 0.006 3.955 3.960 -0.018 0.000 0.381 156 G C -2.547 172.355 174.900 0.004 0.000 1.400 156 G CA -0.750 44.368 45.100 0.030 0.000 1.002 156 G HN 0.301 nan 8.290 nan 0.000 0.633 157 P HA -0.071 nan 4.420 nan 0.000 0.221 157 P C 1.390 178.672 177.300 -0.029 0.000 1.145 157 P CA 2.291 65.364 63.100 -0.046 0.000 0.795 157 P CB 0.003 31.654 31.700 -0.083 0.000 0.775 158 T N -5.223 109.326 114.554 -0.007 0.000 3.129 158 T HA 0.540 4.880 4.350 -0.018 0.000 0.267 158 T C 1.676 176.395 174.700 0.033 0.000 1.018 158 T CA 0.262 62.372 62.100 0.017 0.000 0.903 158 T CB -0.228 68.673 68.868 0.054 0.000 1.067 158 T HN -0.055 nan 8.240 nan 0.000 0.549 159 A N 1.991 124.833 122.820 0.037 0.000 1.858 159 A HA 0.296 4.605 4.320 -0.018 0.000 0.216 159 A C 2.732 180.345 177.584 0.047 0.000 1.190 159 A CA 1.698 53.771 52.037 0.060 0.000 0.617 159 A CB -1.414 17.634 19.000 0.081 0.000 0.827 159 A HN 0.752 nan 8.150 nan 0.000 0.443 160 A N -0.936 121.891 122.820 0.013 0.000 1.908 160 A HA -0.249 4.061 4.320 -0.018 0.000 0.218 160 A C 2.213 179.788 177.584 -0.014 0.000 1.181 160 A CA 1.946 53.974 52.037 -0.016 0.000 0.627 160 A CB -0.662 18.285 19.000 -0.088 0.000 0.818 160 A HN 0.677 nan 8.150 nan 0.000 0.445 161 Q N -0.348 119.444 119.800 -0.013 0.000 2.096 161 Q HA -0.150 4.179 4.340 -0.018 0.000 0.204 161 Q C 1.966 177.984 176.000 0.030 0.000 0.982 161 Q CA 2.090 57.891 55.803 -0.003 0.000 0.850 161 Q CB -0.233 28.506 28.738 0.001 0.000 0.901 161 Q HN 0.426 nan 8.270 nan 0.000 0.422 162 V N 0.689 120.638 119.914 0.058 0.000 2.307 162 V HA -0.248 3.862 4.120 -0.018 0.000 0.245 162 V C 2.223 178.415 176.094 0.164 0.000 1.045 162 V CA 1.520 63.885 62.300 0.108 0.000 1.024 162 V CB -0.509 31.378 31.823 0.106 0.000 0.651 162 V HN 0.401 nan 8.190 nan 0.000 0.449 163 L N -0.040 121.257 121.223 0.123 0.000 2.156 163 L HA -0.116 4.214 4.340 -0.018 0.000 0.208 163 L C 2.409 179.249 176.870 -0.050 0.000 1.095 163 L CA 1.768 56.672 54.840 0.108 0.000 0.770 163 L CB -0.662 41.447 42.059 0.084 0.000 0.914 163 L HN 0.343 nan 8.230 nan 0.000 0.439 164 Q N -0.027 119.751 119.800 -0.037 0.000 2.234 164 Q HA -0.157 4.172 4.340 -0.018 0.000 0.206 164 Q C 2.004 177.932 176.000 -0.120 0.000 0.980 164 Q CA 1.751 57.509 55.803 -0.076 0.000 0.869 164 Q CB -0.347 28.362 28.738 -0.049 0.000 0.912 164 Q HN 0.577 nan 8.270 nan 0.000 0.436 165 A N -1.103 121.658 122.820 -0.098 0.000 2.168 165 A HA 0.156 4.465 4.320 -0.018 0.000 0.215 165 A C 1.811 179.175 177.584 -0.366 0.000 1.152 165 A CA 1.052 53.025 52.037 -0.107 0.000 0.716 165 A CB -0.393 18.640 19.000 0.055 0.000 0.794 165 A HN 0.448 nan 8.150 nan 0.000 0.465 166 G N -0.727 107.593 108.800 -0.800 0.000 3.324 166 G HA2 0.419 4.369 3.960 -0.018 0.000 0.251 166 G HA3 0.419 4.369 3.960 -0.018 0.000 0.251 166 G C 0.132 174.626 174.900 -0.677 0.000 1.072 166 G CA 0.740 44.968 45.100 -1.453 0.000 0.787 166 G HN 0.954 nan 8.290 nan 0.000 0.537 167 V N -3.576 116.114 119.914 -0.373 0.000 2.925 167 V HA 0.837 4.946 4.120 -0.018 0.000 0.311 167 V C 0.744 176.759 176.094 -0.132 0.000 1.104 167 V CA -0.305 61.872 62.300 -0.206 0.000 0.954 167 V CB 1.309 33.044 31.823 -0.146 0.000 1.022 167 V HN 0.106 nan 8.190 nan 0.000 0.427 168 A N 1.544 124.309 122.820 -0.091 0.000 1.970 168 A HA 0.142 4.452 4.320 -0.018 0.000 0.216 168 A C 0.744 178.299 177.584 -0.047 0.000 1.170 168 A CA 0.943 52.943 52.037 -0.062 0.000 0.645 168 A CB -0.774 18.199 19.000 -0.046 0.000 0.816 168 A HN 0.995 nan 8.150 nan 0.000 0.447 169 D N 1.106 121.479 120.400 -0.044 0.000 2.449 169 D HA 0.252 4.882 4.640 -0.018 0.000 0.236 169 D C -0.229 176.055 176.300 -0.026 0.000 1.149 169 D CA 0.234 54.217 54.000 -0.029 0.000 0.878 169 D CB 0.409 41.196 40.800 -0.023 0.000 1.198 169 D HN 0.169 nan 8.370 nan 0.000 0.446 170 D N 1.621 122.014 120.400 -0.012 0.000 2.393 170 D HA 0.047 4.676 4.640 -0.018 0.000 0.232 170 D C 0.903 177.206 176.300 0.005 0.000 1.192 170 D CA -0.200 53.796 54.000 -0.007 0.000 0.882 170 D CB 0.404 41.206 40.800 0.005 0.000 1.038 170 D HN 0.332 nan 8.370 nan 0.000 0.499 171 L N 3.298 124.513 121.223 -0.013 0.000 2.265 171 L HA -0.070 4.259 4.340 -0.018 0.000 0.215 171 L C 2.261 179.136 176.870 0.008 0.000 1.117 171 L CA 0.589 55.425 54.840 -0.006 0.000 0.782 171 L CB -0.147 41.889 42.059 -0.038 0.000 0.914 171 L HN 0.312 nan 8.230 nan 0.000 0.441 172 R N 0.392 120.889 120.500 -0.004 0.000 2.328 172 R HA -0.080 4.250 4.340 -0.018 0.000 0.207 172 R C 1.149 177.604 176.300 0.259 0.000 1.056 172 R CA 0.675 56.809 56.100 0.057 0.000 1.016 172 R CB 0.017 30.340 30.300 0.038 0.000 0.872 172 R HN 0.357 nan 8.270 nan 0.000 0.471 173 K N 0.387 120.881 120.400 0.157 0.000 2.440 173 K HA 0.113 4.422 4.320 -0.018 0.000 0.206 173 K C -0.434 176.239 176.600 0.123 0.000 1.025 173 K CA -0.129 56.236 56.287 0.130 0.000 1.135 173 K CB 0.633 33.175 32.500 0.068 0.000 0.856 173 K HN -0.075 nan 8.250 nan 0.000 0.502 174 L N 2.160 123.490 121.223 0.178 0.000 2.506 174 L HA 0.356 4.685 4.340 -0.018 0.000 0.247 174 L C -2.839 174.169 176.870 0.231 0.000 1.141 174 L CA -2.277 52.650 54.840 0.145 0.000 0.973 174 L CB 0.612 42.734 42.059 0.104 0.000 1.319 174 L HN -0.151 nan 8.230 nan 0.000 0.455 175 P HA -0.007 nan 4.420 nan 0.000 0.270 175 P C -0.513 176.887 177.300 0.167 0.000 1.223 175 P CA -0.209 62.953 63.100 0.103 0.000 0.785 175 P CB 0.284 31.973 31.700 -0.019 0.000 0.923 176 F N 3.331 123.284 119.950 0.005 0.000 2.623 176 F HA -0.050 4.470 4.527 -0.012 0.000 0.386 176 F C 1.117 176.884 175.800 -0.054 0.000 1.068 176 F CA 0.632 58.621 58.000 -0.018 0.000 1.265 176 F CB -0.325 38.636 39.000 -0.065 0.000 1.026 176 F HN 0.267 nan 8.300 nan 0.000 0.568 177 M N 2.637 121.913 119.600 -0.540 0.000 2.939 177 M HA -0.209 4.260 4.480 -0.018 0.000 0.202 177 M C 0.173 176.347 176.300 -0.211 0.000 0.592 177 M CA 1.329 56.321 55.300 -0.514 0.000 0.749 177 M CB -3.210 28.975 32.600 -0.691 0.000 2.692 177 M HN 0.739 nan 8.290 nan 0.000 0.382 178 T N -1.593 112.902 114.554 -0.098 0.000 2.950 178 T HA 0.884 5.224 4.350 -0.018 0.000 0.288 178 T C 0.400 175.091 174.700 -0.015 0.000 1.035 178 T CA 0.155 62.228 62.100 -0.045 0.000 1.028 178 T CB 3.052 71.911 68.868 -0.014 0.000 1.109 178 T HN 0.527 nan 8.240 nan 0.000 0.514 179 S N -0.496 115.198 115.700 -0.010 0.000 2.656 179 S HA 0.923 5.382 4.470 -0.018 0.000 0.273 179 S C -1.106 173.485 174.600 -0.015 0.000 1.168 179 S CA -0.700 57.498 58.200 -0.003 0.000 0.817 179 S CB 1.308 64.510 63.200 0.003 0.000 1.146 179 S HN 1.888 nan 8.310 nan 0.000 0.475 180 A N 0.236 123.043 122.820 -0.022 0.000 2.605 180 A HA 0.686 4.996 4.320 -0.018 0.000 0.294 180 A C -1.348 176.213 177.584 -0.039 0.000 1.062 180 A CA -0.698 51.322 52.037 -0.029 0.000 0.682 180 A CB 1.076 20.066 19.000 -0.016 0.000 1.278 180 A HN 1.201 nan 8.150 nan 0.000 0.410 181 V N 2.293 122.183 119.914 -0.041 0.000 2.461 181 V HA 0.561 4.671 4.120 -0.018 0.000 0.275 181 V C 0.204 176.280 176.094 -0.030 0.000 1.047 181 V CA 0.548 62.822 62.300 -0.042 0.000 0.955 181 V CB 0.465 32.266 31.823 -0.036 0.000 0.988 181 V HN 0.841 nan 8.190 nan 0.000 0.471 182 M N 3.377 122.961 119.600 -0.028 0.000 2.618 182 M HA 0.497 4.967 4.480 -0.018 0.000 0.281 182 M C -0.599 175.690 176.300 -0.020 0.000 1.267 182 M CA -0.591 54.694 55.300 -0.025 0.000 0.845 182 M CB 2.681 35.264 32.600 -0.029 0.000 1.732 182 M HN 0.559 nan 8.290 nan 0.000 0.461 183 E N 1.745 121.931 120.200 -0.023 0.000 2.081 183 E HA 0.458 4.798 4.350 -0.018 0.000 0.281 183 E C -1.725 174.861 176.600 -0.024 0.000 0.986 183 E CA -0.458 55.934 56.400 -0.012 0.000 0.796 183 E CB 1.024 30.715 29.700 -0.014 0.000 1.085 183 E HN 0.476 nan 8.360 nan 0.000 0.398 184 V N 6.331 126.253 119.914 0.013 0.000 2.347 184 V HA 0.221 4.330 4.120 -0.018 0.000 0.280 184 V C 0.024 176.204 176.094 0.144 0.000 1.021 184 V CA -0.524 61.783 62.300 0.012 0.000 0.847 184 V CB 0.187 32.055 31.823 0.076 0.000 0.990 184 V HN 0.882 nan 8.190 nan 0.000 0.444 185 F N 4.163 124.134 119.950 0.036 0.000 3.048 185 F HA -0.233 4.283 4.527 -0.018 0.000 0.269 185 F C 1.650 177.542 175.800 0.154 0.000 0.960 185 F CA 1.194 59.229 58.000 0.059 0.000 0.909 185 F CB -1.173 37.823 39.000 -0.006 0.000 0.837 185 F HN 0.951 nan 8.300 nan 0.000 0.768 186 G N -1.723 107.194 108.800 0.195 0.000 2.217 186 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.246 186 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.246 186 G C -0.031 174.924 174.900 0.092 0.000 0.990 186 G CA -0.122 45.064 45.100 0.143 0.000 0.627 186 G HN 0.672 nan 8.290 nan 0.000 0.522 187 V N 2.957 122.951 119.914 0.134 0.000 2.348 187 V HA 0.584 4.694 4.120 -0.018 0.000 0.270 187 V C 0.984 177.105 176.094 0.044 0.000 1.037 187 V CA -0.020 62.330 62.300 0.083 0.000 0.872 187 V CB 1.042 32.938 31.823 0.122 0.000 1.002 187 V HN 0.863 nan 8.190 nan 0.000 0.464 188 S N 3.313 119.024 115.700 0.018 0.000 2.617 188 S HA 0.626 5.086 4.470 -0.018 0.000 0.269 188 S C 1.108 175.708 174.600 -0.000 0.000 1.292 188 S CA 0.198 58.401 58.200 0.005 0.000 1.010 188 S CB 1.365 64.563 63.200 -0.003 0.000 0.944 188 S HN 2.105 nan 8.310 nan 0.000 0.536 189 G N -0.197 108.598 108.800 -0.008 0.000 2.147 189 G HA2 -0.226 3.724 3.960 -0.018 0.000 0.244 189 G HA3 -0.226 3.724 3.960 -0.018 0.000 0.244 189 G C 0.210 175.095 174.900 -0.024 0.000 1.005 189 G CA -0.043 45.047 45.100 -0.017 0.000 0.713 189 G HN 0.950 nan 8.290 nan 0.000 0.515 190 C N -0.309 118.980 119.300 -0.018 0.000 2.459 190 C HA 0.766 5.215 4.460 -0.018 0.000 0.374 190 C C 0.980 175.941 174.990 -0.048 0.000 1.241 190 C CA -0.648 58.356 59.018 -0.022 0.000 2.352 190 C CB 1.231 28.974 27.740 0.005 0.000 2.490 190 C HN 0.617 nan 8.230 nan 0.000 0.583 191 R N 1.244 121.699 120.500 -0.076 0.000 2.393 191 R HA 0.630 4.959 4.340 -0.018 0.000 0.315 191 R C -1.681 174.587 176.300 -0.053 0.000 0.952 191 R CA -0.228 55.806 56.100 -0.111 0.000 0.842 191 R CB 0.937 31.076 30.300 -0.268 0.000 1.163 191 R HN 0.639 nan 8.270 nan 0.000 0.450 192 V N 4.128 124.027 119.914 -0.025 0.000 2.370 192 V HA 0.371 4.481 4.120 -0.018 0.000 0.283 192 V C -0.262 175.846 176.094 0.024 0.000 1.023 192 V CA -0.464 61.843 62.300 0.013 0.000 0.857 192 V CB 1.745 33.578 31.823 0.016 0.000 0.985 192 V HN 0.811 nan 8.190 nan 0.000 0.443 193 T N 4.521 119.105 114.554 0.050 0.000 2.829 193 T HA 0.398 4.737 4.350 -0.018 0.000 0.280 193 T C 0.028 174.768 174.700 0.067 0.000 0.999 193 T CA -0.636 61.496 62.100 0.053 0.000 0.983 193 T CB 1.464 70.377 68.868 0.076 0.000 0.968 193 T HN 0.500 nan 8.240 nan 0.000 0.446 194 R N 2.600 123.140 120.500 0.066 0.000 2.893 194 R HA 0.427 4.757 4.340 -0.018 0.000 0.243 194 R C -0.326 176.059 176.300 0.141 0.000 1.481 194 R CA -0.283 55.899 56.100 0.137 0.000 1.250 194 R CB -1.558 28.855 30.300 0.188 0.000 1.213 194 R HN 0.849 nan 8.270 nan 0.000 0.609 195 C N -1.315 118.070 119.300 0.142 0.000 3.336 195 C HA 1.028 5.477 4.460 -0.018 0.000 0.339 195 C C 0.068 175.170 174.990 0.187 0.000 1.468 195 C CA -0.274 58.831 59.018 0.146 0.000 1.287 195 C CB 1.468 29.196 27.740 -0.021 0.000 1.682 195 C HN 0.687 nan 8.230 nan 0.000 0.451 196 G N -1.302 107.616 108.800 0.198 0.000 2.340 196 G HA2 0.511 4.461 3.960 -0.018 0.000 0.299 196 G HA3 0.511 4.461 3.960 -0.018 0.000 0.299 196 G C -2.032 173.015 174.900 0.245 0.000 1.291 196 G CA 0.026 45.235 45.100 0.181 0.000 0.841 196 G HN 1.492 nan 8.290 nan 0.000 0.500 197 Y N 0.737 121.034 120.300 -0.005 0.000 2.712 197 Y HA 0.409 4.952 4.550 -0.012 0.000 0.250 197 Y C 1.551 177.426 175.900 -0.041 0.000 1.101 197 Y CA 0.438 58.529 58.100 -0.015 0.000 1.118 197 Y CB 0.511 38.922 38.460 -0.082 0.000 1.203 197 Y HN 0.757 nan 8.280 nan 0.000 0.587 198 T N -5.161 109.406 114.554 0.023 0.000 2.969 198 T HA 0.385 4.725 4.350 -0.018 0.000 0.258 198 T C 1.611 176.291 174.700 -0.034 0.000 0.962 198 T CA 0.564 62.627 62.100 -0.061 0.000 0.903 198 T CB 0.381 69.221 68.868 -0.046 0.000 1.177 198 T HN 0.522 nan 8.240 nan 0.000 0.511 199 G N 1.270 110.104 108.800 0.058 0.000 2.241 199 G HA2 -0.202 3.748 3.960 -0.018 0.000 0.244 199 G HA3 -0.202 3.748 3.960 -0.018 0.000 0.244 199 G C 0.007 174.749 174.900 -0.263 0.000 0.998 199 G CA 0.192 45.225 45.100 -0.112 0.000 0.621 199 G HN 0.605 nan 8.290 nan 0.000 0.519 200 E N 0.826 120.981 120.200 -0.074 0.000 2.359 200 E HA 0.462 4.802 4.350 -0.018 0.000 0.255 200 E C 0.013 176.639 176.600 0.043 0.000 1.191 200 E CA -0.551 55.807 56.400 -0.070 0.000 0.952 200 E CB 0.612 30.298 29.700 -0.024 0.000 1.152 200 E HN 0.284 nan 8.360 nan 0.000 0.496 201 D N -1.042 119.382 120.400 0.040 0.000 2.357 201 D HA 0.460 5.090 4.640 -0.018 0.000 0.242 201 D C -0.173 176.209 176.300 0.136 0.000 1.153 201 D CA 0.356 54.428 54.000 0.121 0.000 0.918 201 D CB 0.750 41.597 40.800 0.079 0.000 1.181 201 D HN 0.468 nan 8.370 nan 0.000 0.435 202 G N -0.689 108.215 108.800 0.173 0.000 2.322 202 G HA2 0.496 4.446 3.960 -0.018 0.000 0.295 202 G HA3 0.496 4.446 3.960 -0.018 0.000 0.295 202 G C -1.333 173.666 174.900 0.165 0.000 1.369 202 G CA -0.236 44.959 45.100 0.157 0.000 0.821 202 G HN 0.985 nan 8.290 nan 0.000 0.536 203 V N -3.370 116.628 119.914 0.141 0.000 3.130 203 V HA 0.930 5.040 4.120 -0.018 0.000 0.310 203 V C -0.884 175.280 176.094 0.117 0.000 1.158 203 V CA -1.077 61.297 62.300 0.123 0.000 1.029 203 V CB 2.144 34.028 31.823 0.101 0.000 1.057 203 V HN 0.846 nan 8.190 nan 0.000 0.436 204 E N 1.611 121.872 120.200 0.101 0.000 2.234 204 E HA 0.648 4.987 4.350 -0.018 0.000 0.266 204 E C -1.560 175.091 176.600 0.086 0.000 0.877 204 E CA -0.610 55.847 56.400 0.095 0.000 0.758 204 E CB 2.741 32.494 29.700 0.087 0.000 1.170 204 E HN 0.718 nan 8.360 nan 0.000 0.415 205 I N 1.829 122.446 120.570 0.079 0.000 2.411 205 I HA 0.141 4.300 4.170 -0.018 0.000 0.284 205 I C 0.081 176.229 176.117 0.052 0.000 1.012 205 I CA -0.529 60.807 61.300 0.060 0.000 1.119 205 I CB 1.834 39.871 38.000 0.062 0.000 1.261 205 I HN 0.223 nan 8.210 nan 0.000 0.448 206 S N 6.072 121.793 115.700 0.035 0.000 2.416 206 S HA 0.451 4.910 4.470 -0.018 0.000 0.287 206 S C -0.622 173.979 174.600 0.003 0.000 1.139 206 S CA -0.398 57.820 58.200 0.029 0.000 1.058 206 S CB 0.644 63.837 63.200 -0.013 0.000 0.967 206 S HN 0.445 nan 8.310 nan 0.000 0.495 207 V N 7.399 127.322 119.914 0.016 0.000 2.656 207 V HA 0.650 4.760 4.120 -0.018 0.000 0.307 207 V C -2.638 173.464 176.094 0.012 0.000 1.051 207 V CA -2.478 59.830 62.300 0.013 0.000 0.893 207 V CB 2.040 33.875 31.823 0.021 0.000 0.999 207 V HN 0.686 nan 8.190 nan 0.000 0.426 208 P HA 0.080 nan 4.420 nan 0.000 0.266 208 P C 0.988 178.297 177.300 0.014 0.000 1.195 208 P CA 0.213 63.319 63.100 0.009 0.000 0.768 208 P CB 0.849 32.552 31.700 0.004 0.000 0.838 209 V N 3.621 123.546 119.914 0.018 0.000 2.278 209 V HA -0.347 3.762 4.120 -0.018 0.000 0.251 209 V C 2.315 178.421 176.094 0.020 0.000 1.062 209 V CA 2.760 65.074 62.300 0.024 0.000 1.038 209 V CB -1.604 30.238 31.823 0.032 0.000 0.646 209 V HN 0.703 nan 8.190 nan 0.000 0.447 210 A N -0.125 122.705 122.820 0.015 0.000 2.076 210 A HA -0.067 4.243 4.320 -0.018 0.000 0.220 210 A C 2.106 179.698 177.584 0.014 0.000 1.160 210 A CA 1.892 53.937 52.037 0.012 0.000 0.653 210 A CB -0.646 18.356 19.000 0.004 0.000 0.801 210 A HN 0.633 nan 8.150 nan 0.000 0.455 211 G N -2.257 106.555 108.800 0.020 0.000 3.324 211 G HA2 0.390 4.339 3.960 -0.018 0.000 0.251 211 G HA3 0.390 4.339 3.960 -0.018 0.000 0.251 211 G C 1.208 176.137 174.900 0.050 0.000 1.072 211 G CA 0.922 46.049 45.100 0.045 0.000 0.787 211 G HN 0.595 nan 8.290 nan 0.000 0.537 212 A N 0.501 123.326 122.820 0.008 0.000 1.865 212 A HA 0.014 4.323 4.320 -0.018 0.000 0.217 212 A C 2.483 179.991 177.584 -0.126 0.000 1.191 212 A CA 1.911 53.922 52.037 -0.044 0.000 0.623 212 A CB -0.609 18.368 19.000 -0.038 0.000 0.826 212 A HN 0.247 nan 8.150 nan 0.000 0.444 213 V N -0.419 119.431 119.914 -0.107 0.000 2.343 213 V HA -0.276 3.834 4.120 -0.018 0.000 0.247 213 V C 2.478 178.479 176.094 -0.154 0.000 1.051 213 V CA 2.526 64.712 62.300 -0.190 0.000 1.036 213 V CB -1.060 30.733 31.823 -0.049 0.000 0.654 213 V HN 0.857 nan 8.190 nan 0.000 0.451 214 H N -0.063 118.942 119.070 -0.109 0.000 2.319 214 H HA -0.189 4.356 4.556 -0.017 0.000 0.299 214 H C 1.948 177.202 175.328 -0.122 0.000 1.092 214 H CA 2.266 58.267 56.048 -0.078 0.000 1.302 214 H CB -0.184 29.561 29.762 -0.029 0.000 1.373 214 H HN 0.280 nan 8.280 nan 0.000 0.497 215 L N 0.426 121.570 121.223 -0.132 0.000 2.017 215 L HA -0.033 4.296 4.340 -0.018 0.000 0.208 215 L C 2.476 179.154 176.870 -0.319 0.000 1.073 215 L CA 2.120 56.854 54.840 -0.176 0.000 0.745 215 L CB -1.415 40.630 42.059 -0.023 0.000 0.894 215 L HN 0.395 nan 8.230 nan 0.000 0.432 216 A N -1.627 120.966 122.820 -0.379 0.000 1.902 216 A HA -0.194 4.115 4.320 -0.018 0.000 0.217 216 A C 2.255 179.585 177.584 -0.423 0.000 1.181 216 A CA 2.284 54.012 52.037 -0.514 0.000 0.623 216 A CB -1.233 17.170 19.000 -0.994 0.000 0.818 216 A HN 0.525 nan 8.150 nan 0.000 0.443 217 T N 0.318 114.649 114.554 -0.372 0.000 2.708 217 T HA -0.030 4.309 4.350 -0.018 0.000 0.266 217 T C 2.237 176.791 174.700 -0.242 0.000 1.037 217 T CA 1.643 63.687 62.100 -0.093 0.000 1.146 217 T CB -0.474 68.376 68.868 -0.030 0.000 0.865 217 T HN 0.601 nan 8.240 nan 0.000 0.435 218 A N 1.118 123.647 122.820 -0.484 0.000 1.902 218 A HA -0.027 4.283 4.320 -0.018 0.000 0.217 218 A C 2.301 179.408 177.584 -0.796 0.000 1.181 218 A CA 1.247 52.861 52.037 -0.707 0.000 0.623 218 A CB -0.802 17.574 19.000 -1.041 0.000 0.818 218 A HN 0.522 nan 8.150 nan 0.000 0.443 219 I N -0.956 119.189 120.570 -0.707 0.000 2.226 219 I HA -0.216 3.943 4.170 -0.018 0.000 0.245 219 I C 2.264 178.250 176.117 -0.219 0.000 1.100 219 I CA 1.049 62.084 61.300 -0.441 0.000 1.374 219 I CB -0.213 37.657 38.000 -0.216 0.000 1.057 219 I HN 0.329 nan 8.210 nan 0.000 0.413 220 L N 0.937 122.066 121.223 -0.158 0.000 2.456 220 L HA -0.124 4.205 4.340 -0.018 0.000 0.224 220 L C 2.159 178.990 176.870 -0.065 0.000 1.148 220 L CA 1.599 56.401 54.840 -0.064 0.000 0.825 220 L CB -0.697 41.382 42.059 0.032 0.000 0.937 220 L HN 0.078 nan 8.230 nan 0.000 0.450 221 K N -0.526 119.808 120.400 -0.109 0.000 2.211 221 K HA -0.106 4.204 4.320 -0.018 0.000 0.203 221 K C 0.751 177.319 176.600 -0.053 0.000 1.050 221 K CA 0.240 56.480 56.287 -0.078 0.000 0.945 221 K CB -0.244 32.196 32.500 -0.101 0.000 0.732 221 K HN 0.296 nan 8.250 nan 0.000 0.451 222 N N 1.779 120.448 118.700 -0.051 0.000 2.452 222 N HA -0.002 4.727 4.740 -0.018 0.000 0.266 222 N C -1.808 173.690 175.510 -0.020 0.000 1.175 222 N CA -1.367 51.674 53.050 -0.015 0.000 0.945 222 N CB 1.233 39.729 38.487 0.015 0.000 1.063 222 N HN -0.065 nan 8.380 nan 0.000 0.472 223 P HA -0.122 nan 4.420 nan 0.000 0.223 223 P C 0.520 177.791 177.300 -0.048 0.000 1.144 223 P CA 0.944 64.018 63.100 -0.043 0.000 0.783 223 P CB 0.539 32.212 31.700 -0.045 0.000 0.771 224 E N -0.113 120.075 120.200 -0.021 0.000 2.274 224 E HA 0.001 4.340 4.350 -0.018 0.000 0.194 224 E C 0.715 177.380 176.600 0.108 0.000 0.996 224 E CA 0.434 56.830 56.400 -0.006 0.000 0.840 224 E CB -0.107 29.619 29.700 0.042 0.000 0.772 224 E HN 0.202 nan 8.360 nan 0.000 0.491 225 V N 1.567 121.526 119.914 0.074 0.000 2.509 225 V HA 0.252 4.362 4.120 -0.018 0.000 0.284 225 V C 0.251 176.344 176.094 -0.001 0.000 1.047 225 V CA -0.260 62.094 62.300 0.089 0.000 0.952 225 V CB 1.549 33.384 31.823 0.019 0.000 0.988 225 V HN -0.079 nan 8.190 nan 0.000 0.469 226 K N 3.755 124.136 120.400 -0.032 0.000 2.464 226 K HA 0.595 4.905 4.320 -0.018 0.000 0.253 226 K C -1.247 175.198 176.600 -0.259 0.000 0.933 226 K CA -0.823 55.318 56.287 -0.245 0.000 0.801 226 K CB 2.522 34.696 32.500 -0.544 0.000 1.271 226 K HN 0.475 nan 8.250 nan 0.000 0.430 227 L N 1.840 122.814 121.223 -0.414 0.000 2.439 227 L HA 0.433 4.763 4.340 -0.018 0.000 0.269 227 L C 0.173 176.752 176.870 -0.485 0.000 1.179 227 L CA -0.246 54.260 54.840 -0.556 0.000 0.828 227 L CB 0.785 42.201 42.059 -1.072 0.000 1.106 227 L HN 0.688 nan 8.230 nan 0.000 0.467 228 A N 1.463 124.041 122.820 -0.403 0.000 2.414 228 A HA 0.799 5.108 4.320 -0.018 0.000 0.306 228 A C -0.128 177.462 177.584 0.009 0.000 1.054 228 A CA -0.101 51.757 52.037 -0.299 0.000 0.724 228 A CB 1.642 20.110 19.000 -0.887 0.000 1.267 228 A HN 0.766 nan 8.150 nan 0.000 0.418 229 G N -0.500 108.412 108.800 0.187 0.000 2.795 229 G HA2 0.483 4.433 3.960 -0.018 0.000 0.267 229 G HA3 0.483 4.433 3.960 -0.018 0.000 0.267 229 G C 0.729 175.724 174.900 0.158 0.000 1.362 229 G CA -0.667 44.505 45.100 0.120 0.000 1.048 229 G HN 0.647 nan 8.290 nan 0.000 0.547 230 L N 0.134 121.365 121.223 0.013 0.000 2.042 230 L HA -0.120 4.209 4.340 -0.018 0.000 0.210 230 L C 3.341 180.225 176.870 0.024 0.000 1.076 230 L CA 1.611 56.433 54.840 -0.031 0.000 0.749 230 L CB -0.575 41.389 42.059 -0.158 0.000 0.893 230 L HN 0.567 nan 8.230 nan 0.000 0.432 231 A N 0.195 123.016 122.820 0.002 0.000 1.883 231 A HA -0.194 4.115 4.320 -0.018 0.000 0.217 231 A C 2.542 180.134 177.584 0.013 0.000 1.186 231 A CA 1.957 53.941 52.037 -0.087 0.000 0.624 231 A CB -0.811 18.039 19.000 -0.251 0.000 0.822 231 A HN 0.404 nan 8.150 nan 0.000 0.444 232 A N -0.461 122.460 122.820 0.168 0.000 1.930 232 A HA -0.140 4.170 4.320 -0.018 0.000 0.217 232 A C 2.232 179.993 177.584 0.295 0.000 1.175 232 A CA 1.709 53.923 52.037 0.295 0.000 0.627 232 A CB -0.501 18.697 19.000 0.331 0.000 0.815 232 A HN 0.585 nan 8.150 nan 0.000 0.443 233 R N -0.313 120.380 120.500 0.321 0.000 2.105 233 R HA -0.218 4.112 4.340 -0.018 0.000 0.239 233 R C 1.776 178.127 176.300 0.084 0.000 1.135 233 R CA 2.088 58.301 56.100 0.188 0.000 0.967 233 R CB -0.377 30.022 30.300 0.166 0.000 0.861 233 R HN 0.502 nan 8.270 nan 0.000 0.442 234 D N -0.444 120.012 120.400 0.095 0.000 2.123 234 D HA -0.108 4.522 4.640 -0.018 0.000 0.200 234 D C 1.943 178.268 176.300 0.042 0.000 0.976 234 D CA 1.672 55.711 54.000 0.064 0.000 0.831 234 D CB 0.055 40.893 40.800 0.063 0.000 0.974 234 D HN 0.339 nan 8.370 nan 0.000 0.469 235 S N -0.428 115.332 115.700 0.099 0.000 2.383 235 S HA -0.106 4.353 4.470 -0.018 0.000 0.227 235 S C 2.248 176.985 174.600 0.228 0.000 1.026 235 S CA 0.567 58.856 58.200 0.149 0.000 0.981 235 S CB -0.672 62.650 63.200 0.204 0.000 0.818 235 S HN 0.304 nan 8.310 nan 0.000 0.472 236 L N 1.720 123.033 121.223 0.150 0.000 2.027 236 L HA -0.091 4.239 4.340 -0.018 0.000 0.206 236 L C 3.018 179.832 176.870 -0.093 0.000 1.074 236 L CA 1.742 56.555 54.840 -0.045 0.000 0.745 236 L CB -0.530 41.435 42.059 -0.157 0.000 0.898 236 L HN 0.412 nan 8.230 nan 0.000 0.433 237 R N 0.304 120.675 120.500 -0.215 0.000 2.096 237 R HA -0.185 4.145 4.340 -0.018 0.000 0.235 237 R C 2.022 178.204 176.300 -0.197 0.000 1.127 237 R CA 1.412 57.251 56.100 -0.435 0.000 0.968 237 R CB -1.205 28.444 30.300 -1.085 0.000 0.861 237 R HN 0.170 nan 8.270 nan 0.000 0.440 238 L N 1.326 122.501 121.223 -0.080 0.000 2.027 238 L HA -0.035 4.294 4.340 -0.018 0.000 0.206 238 L C 1.822 178.764 176.870 0.120 0.000 1.074 238 L CA 1.856 56.706 54.840 0.016 0.000 0.745 238 L CB -0.668 41.377 42.059 -0.024 0.000 0.898 238 L HN 0.347 nan 8.230 nan 0.000 0.433 239 E N -0.490 119.755 120.200 0.075 0.000 2.153 239 E HA -0.177 4.162 4.350 -0.018 0.000 0.194 239 E C 1.912 178.679 176.600 0.277 0.000 0.988 239 E CA 1.027 57.533 56.400 0.177 0.000 0.811 239 E CB -0.245 29.532 29.700 0.130 0.000 0.746 239 E HN 0.623 nan 8.360 nan 0.000 0.466 240 A N 0.291 123.178 122.820 0.111 0.000 2.235 240 A HA 0.195 4.505 4.320 -0.018 0.000 0.208 240 A C 1.707 179.330 177.584 0.065 0.000 1.172 240 A CA 0.788 52.852 52.037 0.046 0.000 0.786 240 A CB -0.388 18.601 19.000 -0.018 0.000 0.804 240 A HN 0.326 nan 8.150 nan 0.000 0.479 241 G N -1.005 107.878 108.800 0.138 0.000 2.160 241 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.251 241 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.251 241 G C 0.011 174.965 174.900 0.089 0.000 1.008 241 G CA 0.438 45.593 45.100 0.091 0.000 0.724 241 G HN 0.484 nan 8.290 nan 0.000 0.514 242 L N 0.064 121.322 121.223 0.059 0.000 2.326 242 L HA 0.414 4.744 4.340 -0.018 0.000 0.278 242 L C 1.287 178.228 176.870 0.119 0.000 1.092 242 L CA -1.132 53.760 54.840 0.086 0.000 0.810 242 L CB 1.107 43.141 42.059 -0.041 0.000 1.153 242 L HN 0.185 nan 8.230 nan 0.000 0.439 243 C N 3.276 122.701 119.300 0.208 0.000 2.657 243 C HA 0.326 4.775 4.460 -0.018 0.000 0.404 243 C C 0.335 175.508 174.990 0.305 0.000 1.291 243 C CA -0.404 58.742 59.018 0.214 0.000 2.218 243 C CB 0.639 28.498 27.740 0.198 0.000 2.687 243 C HN 0.520 nan 8.230 nan 0.000 0.634 244 L N 3.598 124.973 121.223 0.253 0.000 2.345 244 L HA 0.403 4.733 4.340 -0.018 0.000 0.274 244 L C -0.613 176.385 176.870 0.212 0.000 0.999 244 L CA -0.345 54.668 54.840 0.288 0.000 0.849 244 L CB 0.117 42.327 42.059 0.252 0.000 1.220 244 L HN 0.688 nan 8.230 nan 0.000 0.422 245 Y N 5.446 125.828 120.300 0.136 0.000 2.712 245 Y HA 0.378 4.917 4.550 -0.018 0.000 0.333 245 Y C 1.456 177.417 175.900 0.101 0.000 1.225 245 Y CA 1.606 59.767 58.100 0.103 0.000 1.499 245 Y CB 0.876 39.381 38.460 0.075 0.000 1.288 245 Y HN 0.928 nan 8.280 nan 0.000 0.575 246 G N 3.354 111.743 108.800 -0.685 0.000 2.258 246 G HA2 -0.348 3.601 3.960 -0.018 0.000 0.233 246 G HA3 -0.348 3.601 3.960 -0.018 0.000 0.233 246 G C 0.709 175.521 174.900 -0.147 0.000 1.006 246 G CA 0.645 45.537 45.100 -0.347 0.000 0.620 246 G HN 0.632 nan 8.290 nan 0.000 0.511 247 N N 0.217 118.867 118.700 -0.083 0.000 2.804 247 N HA 0.190 4.920 4.740 -0.018 0.000 0.233 247 N C 1.312 176.833 175.510 0.018 0.000 1.020 247 N CA 0.878 53.916 53.050 -0.020 0.000 1.164 247 N CB 0.058 38.561 38.487 0.026 0.000 1.571 247 N HN 0.148 nan 8.380 nan 0.000 0.551 248 D N 0.541 120.981 120.400 0.066 0.000 2.277 248 D HA 0.095 4.724 4.640 -0.018 0.000 0.208 248 D C 0.432 176.867 176.300 0.226 0.000 0.962 248 D CA 0.684 54.775 54.000 0.152 0.000 0.865 248 D CB 0.742 41.614 40.800 0.121 0.000 0.939 248 D HN 0.421 nan 8.370 nan 0.000 0.510 249 I N -1.127 119.494 120.570 0.085 0.000 2.894 249 I HA 0.522 4.682 4.170 -0.018 0.000 0.302 249 I C -1.460 174.536 176.117 -0.202 0.000 1.188 249 I CA -1.093 60.249 61.300 0.070 0.000 1.014 249 I CB 2.807 40.907 38.000 0.167 0.000 1.242 249 I HN -0.292 nan 8.210 nan 0.000 0.430 250 D N 1.233 121.560 120.400 -0.122 0.000 2.970 250 D HA 0.173 4.803 4.640 -0.018 0.000 0.344 250 D C -0.102 176.220 176.300 0.037 0.000 1.365 250 D CA -0.638 53.229 54.000 -0.221 0.000 0.910 250 D CB 0.675 41.363 40.800 -0.187 0.000 1.445 250 D HN 0.597 nan 8.370 nan 0.000 0.532 251 E N -1.565 118.650 120.200 0.024 0.000 2.472 251 E HA -0.097 4.243 4.350 -0.018 0.000 0.200 251 E C 0.157 176.560 176.600 -0.328 0.000 1.046 251 E CA 0.838 57.172 56.400 -0.109 0.000 0.871 251 E CB -0.237 29.355 29.700 -0.180 0.000 0.806 251 E HN 0.378 nan 8.360 nan 0.000 0.533 252 H N -0.936 118.128 119.070 -0.009 0.000 2.528 252 H HA 0.103 4.648 4.556 -0.018 0.000 0.282 252 H C -0.371 174.915 175.328 -0.070 0.000 1.097 252 H CA 0.137 56.163 56.048 -0.037 0.000 1.121 252 H CB 0.718 30.446 29.762 -0.058 0.000 1.590 252 H HN -0.041 nan 8.280 nan 0.000 0.553 253 T N -1.095 113.466 114.554 0.012 0.000 2.841 253 T HA 0.389 4.728 4.350 -0.018 0.000 0.285 253 T C 0.416 175.143 174.700 0.045 0.000 0.991 253 T CA -0.946 61.147 62.100 -0.011 0.000 0.966 253 T CB 1.958 70.806 68.868 -0.034 0.000 0.962 253 T HN 0.189 nan 8.240 nan 0.000 0.438 254 T N 0.872 115.458 114.554 0.054 0.000 2.816 254 T HA 0.425 4.765 4.350 -0.018 0.000 0.282 254 T C -1.808 172.930 174.700 0.064 0.000 0.993 254 T CA -1.715 60.422 62.100 0.062 0.000 0.994 254 T CB 0.484 69.391 68.868 0.066 0.000 1.025 254 T HN 0.257 nan 8.240 nan 0.000 0.529 255 P HA -0.011 nan 4.420 nan 0.000 0.220 255 P C 1.572 178.872 177.300 -0.000 0.000 1.148 255 P CA 0.370 63.456 63.100 -0.024 0.000 0.803 255 P CB -0.095 31.543 31.700 -0.102 0.000 0.782 256 V N -0.041 119.894 119.914 0.035 0.000 2.346 256 V HA -0.189 3.921 4.120 -0.018 0.000 0.244 256 V C 2.193 178.343 176.094 0.093 0.000 1.037 256 V CA 1.695 64.027 62.300 0.054 0.000 1.029 256 V CB -1.154 30.706 31.823 0.061 0.000 0.663 256 V HN 0.153 nan 8.190 nan 0.000 0.454 257 E N 0.807 121.082 120.200 0.125 0.000 2.110 257 E HA -0.146 4.194 4.350 -0.018 0.000 0.193 257 E C 2.111 178.901 176.600 0.317 0.000 0.988 257 E CA 1.234 57.760 56.400 0.210 0.000 0.804 257 E CB -0.411 29.401 29.700 0.187 0.000 0.745 257 E HN 0.622 nan 8.360 nan 0.000 0.458 258 G N 0.314 109.266 108.800 0.255 0.000 3.061 258 G HA2 -0.073 3.877 3.960 -0.018 0.000 0.208 258 G HA3 -0.073 3.877 3.960 -0.018 0.000 0.208 258 G C 0.197 175.152 174.900 0.092 0.000 1.175 258 G CA 0.202 45.440 45.100 0.230 0.000 0.812 258 G HN 0.055 nan 8.290 nan 0.000 0.523 259 S N -1.363 114.384 115.700 0.078 0.000 3.631 259 S HA -0.150 4.310 4.470 -0.018 0.000 0.366 259 S C 0.683 175.343 174.600 0.100 0.000 0.993 259 S CA 0.666 58.910 58.200 0.073 0.000 1.167 259 S CB -1.408 61.818 63.200 0.042 0.000 0.909 259 S HN 0.484 nan 8.310 nan 0.000 0.478 260 L N -0.228 120.993 121.223 -0.004 0.000 3.347 260 L HA 0.234 4.564 4.340 -0.018 0.000 0.306 260 L C 1.430 178.080 176.870 -0.366 0.000 1.301 260 L CA -0.135 54.556 54.840 -0.248 0.000 0.985 260 L CB 0.600 42.484 42.059 -0.291 0.000 1.400 260 L HN 0.232 nan 8.230 nan 0.000 0.601 261 S N 0.738 116.378 115.700 -0.100 0.000 2.419 261 S HA -0.158 4.302 4.470 -0.018 0.000 0.235 261 S C 1.706 176.268 174.600 -0.063 0.000 1.019 261 S CA 1.472 59.636 58.200 -0.060 0.000 0.982 261 S CB -0.173 63.053 63.200 0.044 0.000 0.789 261 S HN 0.763 nan 8.310 nan 0.000 0.490 262 W N 2.392 123.682 121.300 -0.015 0.000 2.468 262 W HA -0.076 4.576 4.660 -0.013 0.000 0.262 262 W C 1.609 178.101 176.519 -0.044 0.000 1.241 262 W CA 1.380 58.712 57.345 -0.022 0.000 1.232 262 W CB -1.653 27.802 29.460 -0.008 0.000 1.124 262 W HN 0.401 nan 8.180 nan 0.000 0.597 263 T N -0.230 113.891 114.554 -0.723 0.000 3.055 263 T HA 0.084 4.424 4.350 -0.018 0.000 0.265 263 T C 1.077 175.559 174.700 -0.363 0.000 1.111 263 T CA 0.173 61.868 62.100 -0.675 0.000 1.118 263 T CB -0.666 67.687 68.868 -0.859 0.000 0.909 263 T HN 0.065 nan 8.240 nan 0.000 0.501 264 L N 2.651 123.696 121.223 -0.298 0.000 2.369 264 L HA 0.450 4.779 4.340 -0.018 0.000 0.279 264 L C 1.227 178.004 176.870 -0.156 0.000 1.108 264 L CA -0.784 53.882 54.840 -0.290 0.000 0.852 264 L CB 0.063 41.984 42.059 -0.229 0.000 1.169 264 L HN 0.259 nan 8.230 nan 0.000 0.452 265 G N 2.181 110.884 108.800 -0.161 0.000 2.432 265 G HA2 -0.003 3.947 3.960 -0.018 0.000 0.239 265 G HA3 -0.003 3.947 3.960 -0.018 0.000 0.239 265 G C 0.774 175.670 174.900 -0.007 0.000 1.291 265 G CA -0.365 44.699 45.100 -0.061 0.000 0.863 265 G HN 0.839 nan 8.290 nan 0.000 0.560 266 K N 1.310 121.719 120.400 0.015 0.000 2.009 266 K HA -0.169 4.141 4.320 -0.018 0.000 0.210 266 K C 2.425 179.051 176.600 0.043 0.000 1.049 266 K CA 1.488 57.795 56.287 0.032 0.000 0.929 266 K CB -0.113 32.404 32.500 0.029 0.000 0.714 266 K HN 0.553 nan 8.250 nan 0.000 0.440 267 R N 0.096 120.619 120.500 0.038 0.000 2.075 267 R HA -0.092 4.238 4.340 -0.018 0.000 0.232 267 R C 2.193 178.540 176.300 0.077 0.000 1.126 267 R CA 1.143 57.271 56.100 0.047 0.000 0.963 267 R CB -0.029 30.292 30.300 0.035 0.000 0.858 267 R HN 0.104 nan 8.270 nan 0.000 0.435 268 R N 0.846 121.401 120.500 0.092 0.000 2.091 268 R HA -0.117 4.213 4.340 -0.018 0.000 0.238 268 R C 2.257 178.739 176.300 0.304 0.000 1.136 268 R CA 1.573 57.791 56.100 0.197 0.000 0.959 268 R CB -0.748 29.627 30.300 0.125 0.000 0.856 268 R HN 0.394 nan 8.270 nan 0.000 0.437 269 R N 0.339 120.973 120.500 0.224 0.000 2.091 269 R HA -0.045 4.284 4.340 -0.018 0.000 0.238 269 R C 2.261 178.640 176.300 0.133 0.000 1.136 269 R CA 1.572 57.809 56.100 0.227 0.000 0.959 269 R CB -0.435 29.944 30.300 0.132 0.000 0.856 269 R HN 0.238 nan 8.270 nan 0.000 0.437 270 A N 0.917 123.791 122.820 0.090 0.000 1.968 270 A HA 0.035 4.345 4.320 -0.018 0.000 0.217 270 A C 2.233 179.840 177.584 0.038 0.000 1.169 270 A CA 1.375 53.444 52.037 0.053 0.000 0.638 270 A CB -0.293 18.732 19.000 0.042 0.000 0.812 270 A HN 0.378 nan 8.150 nan 0.000 0.446 271 A N -2.015 120.837 122.820 0.053 0.000 2.072 271 A HA 0.316 4.625 4.320 -0.018 0.000 0.216 271 A C 1.159 178.735 177.584 -0.013 0.000 1.156 271 A CA 0.967 53.021 52.037 0.028 0.000 0.701 271 A CB -0.347 18.681 19.000 0.047 0.000 0.816 271 A HN 0.466 nan 8.150 nan 0.000 0.458 272 M N 0.171 119.750 119.600 -0.035 0.000 2.576 272 M HA -0.166 4.304 4.480 -0.018 0.000 0.200 272 M C -0.352 175.791 176.300 -0.261 0.000 0.487 272 M CA 1.256 56.423 55.300 -0.222 0.000 0.553 272 M CB -2.393 30.108 32.600 -0.165 0.000 2.042 272 M HN 0.777 nan 8.290 nan 0.000 0.758 273 D N -0.095 120.239 120.400 -0.111 0.000 2.587 273 D HA 0.373 5.002 4.640 -0.018 0.000 0.233 273 D C 0.074 176.399 176.300 0.042 0.000 1.213 273 D CA -0.238 53.736 54.000 -0.043 0.000 0.827 273 D CB -0.663 40.153 40.800 0.027 0.000 1.006 273 D HN 0.477 nan 8.370 nan 0.000 0.490 274 F N -1.643 118.307 119.950 -0.001 0.000 2.561 274 F HA 0.719 5.236 4.527 -0.016 0.000 0.321 274 F C -2.758 173.043 175.800 0.001 0.000 1.065 274 F CA -3.290 54.711 58.000 0.002 0.000 0.934 274 F CB 0.611 39.609 39.000 -0.003 0.000 1.215 274 F HN -0.358 nan 8.300 nan 0.000 0.471 275 P HA 0.170 nan 4.420 nan 0.000 0.264 275 P C 0.654 178.029 177.300 0.125 0.000 1.193 275 P CA 1.166 64.323 63.100 0.095 0.000 0.763 275 P CB 0.948 32.708 31.700 0.100 0.000 0.810 276 G N 2.856 111.657 108.800 0.002 0.000 2.179 276 G HA2 -0.342 3.607 3.960 -0.018 0.000 0.260 276 G HA3 -0.342 3.607 3.960 -0.018 0.000 0.260 276 G C 1.131 175.999 174.900 -0.053 0.000 0.977 276 G CA 0.545 45.656 45.100 0.017 0.000 0.641 276 G HN 0.709 nan 8.290 nan 0.000 0.533 277 A N 0.292 122.887 122.820 -0.374 0.000 1.948 277 A HA -0.057 4.253 4.320 -0.018 0.000 0.220 277 A C 2.339 179.775 177.584 -0.247 0.000 1.177 277 A CA 2.270 53.909 52.037 -0.663 0.000 0.636 277 A CB -0.357 17.892 19.000 -1.252 0.000 0.815 277 A HN 0.436 nan 8.150 nan 0.000 0.449 278 K N -0.457 119.837 120.400 -0.176 0.000 2.152 278 K HA -0.080 4.230 4.320 -0.018 0.000 0.206 278 K C 1.900 178.476 176.600 -0.041 0.000 1.048 278 K CA 1.467 57.698 56.287 -0.093 0.000 0.933 278 K CB -0.584 31.872 32.500 -0.073 0.000 0.721 278 K HN 0.436 nan 8.250 nan 0.000 0.447 279 V N 1.119 121.021 119.914 -0.020 0.000 2.426 279 V HA -0.082 4.028 4.120 -0.018 0.000 0.242 279 V C 2.300 178.421 176.094 0.044 0.000 1.036 279 V CA 0.806 63.115 62.300 0.015 0.000 1.044 279 V CB -0.252 31.585 31.823 0.024 0.000 0.688 279 V HN 0.107 nan 8.190 nan 0.000 0.462 280 I N 0.046 120.664 120.570 0.080 0.000 2.110 280 I HA -0.192 3.967 4.170 -0.018 0.000 0.236 280 I C 2.454 178.646 176.117 0.124 0.000 1.068 280 I CA 1.355 62.736 61.300 0.135 0.000 1.333 280 I CB -0.585 37.582 38.000 0.279 0.000 1.054 280 I HN 0.104 nan 8.210 nan 0.000 0.402 281 V N 1.418 121.412 119.914 0.132 0.000 2.278 281 V HA -0.223 3.887 4.120 -0.018 0.000 0.251 281 V C -0.240 175.892 176.094 0.064 0.000 1.062 281 V CA 2.354 64.718 62.300 0.107 0.000 1.038 281 V CB -2.039 29.824 31.823 0.066 0.000 0.646 281 V HN 0.324 nan 8.190 nan 0.000 0.447 282 P HA -0.172 nan 4.420 nan 0.000 0.216 282 P C 1.707 179.031 177.300 0.040 0.000 1.150 282 P CA 1.311 64.430 63.100 0.032 0.000 0.837 282 P CB -0.112 31.601 31.700 0.022 0.000 0.786 283 Q N -0.927 118.903 119.800 0.049 0.000 2.291 283 Q HA -0.062 4.267 4.340 -0.018 0.000 0.205 283 Q C 1.997 178.028 176.000 0.052 0.000 0.970 283 Q CA 0.772 56.606 55.803 0.051 0.000 0.876 283 Q CB -0.588 28.186 28.738 0.059 0.000 0.935 283 Q HN 0.335 nan 8.270 nan 0.000 0.455 284 L N 0.782 122.039 121.223 0.056 0.000 2.191 284 L HA -0.192 4.138 4.340 -0.018 0.000 0.212 284 L C 2.481 179.377 176.870 0.044 0.000 1.103 284 L CA 1.079 55.951 54.840 0.053 0.000 0.769 284 L CB -0.325 41.769 42.059 0.059 0.000 0.908 284 L HN 0.186 nan 8.230 nan 0.000 0.438 285 K N -0.058 120.366 120.400 0.039 0.000 2.148 285 K HA -0.102 4.207 4.320 -0.018 0.000 0.204 285 K C 1.298 177.916 176.600 0.031 0.000 1.050 285 K CA 1.357 57.663 56.287 0.032 0.000 0.942 285 K CB 0.128 32.644 32.500 0.027 0.000 0.724 285 K HN 0.356 nan 8.250 nan 0.000 0.446 286 G N 0.484 109.305 108.800 0.034 0.000 2.559 286 G HA2 -0.157 3.792 3.960 -0.018 0.000 0.202 286 G HA3 -0.157 3.792 3.960 -0.018 0.000 0.202 286 G C -0.013 174.909 174.900 0.035 0.000 0.992 286 G CA -0.193 44.927 45.100 0.034 0.000 0.764 286 G HN 0.228 nan 8.290 nan 0.000 0.525 287 R N 1.046 121.567 120.500 0.035 0.000 4.576 287 R HA 0.473 4.803 4.340 -0.018 0.000 0.185 287 R C -0.585 175.740 176.300 0.042 0.000 1.837 287 R CA 0.118 56.239 56.100 0.034 0.000 1.520 287 R CB -0.126 30.191 30.300 0.029 0.000 1.403 287 R HN 0.211 nan 8.270 nan 0.000 0.831 288 V N 2.444 122.387 119.914 0.049 0.000 2.588 288 V HA 0.146 4.255 4.120 -0.018 0.000 0.304 288 V C 0.291 176.424 176.094 0.066 0.000 1.042 288 V CA -0.511 61.825 62.300 0.060 0.000 0.877 288 V CB 2.187 34.053 31.823 0.071 0.000 0.996 288 V HN 0.642 nan 8.190 nan 0.000 0.425 289 Q N 4.835 124.675 119.800 0.066 0.000 2.389 289 Q HA 0.167 4.497 4.340 -0.018 0.000 0.204 289 Q C 0.447 176.504 176.000 0.096 0.000 0.944 289 Q CA 0.672 56.516 55.803 0.070 0.000 0.908 289 Q CB 0.279 29.049 28.738 0.053 0.000 1.002 289 Q HN 0.785 nan 8.270 nan 0.000 0.493 290 R N -0.799 119.772 120.500 0.119 0.000 2.734 290 R HA 0.620 4.950 4.340 -0.018 0.000 0.271 290 R C -1.363 175.077 176.300 0.233 0.000 1.021 290 R CA -1.058 55.151 56.100 0.182 0.000 0.893 290 R CB 1.523 31.943 30.300 0.200 0.000 1.244 290 R HN -0.125 nan 8.270 nan 0.000 0.464 291 R N 1.207 121.859 120.500 0.254 0.000 2.584 291 R HA 0.337 4.666 4.340 -0.018 0.000 0.276 291 R C -1.317 174.932 176.300 -0.085 0.000 1.046 291 R CA -0.917 55.271 56.100 0.147 0.000 0.906 291 R CB 2.273 32.621 30.300 0.081 0.000 1.215 291 R HN 0.785 nan 8.270 nan 0.000 0.449 292 R N 3.423 123.712 120.500 -0.350 0.000 2.347 292 R HA 0.329 4.658 4.340 -0.018 0.000 0.304 292 R C -0.472 175.660 176.300 -0.279 0.000 1.072 292 R CA -0.222 55.459 56.100 -0.697 0.000 0.980 292 R CB 0.713 30.620 30.300 -0.656 0.000 0.986 292 R HN 0.459 nan 8.270 nan 0.000 0.448 293 V N 0.757 120.537 119.914 -0.224 0.000 3.160 293 V HA 0.841 4.951 4.120 -0.018 0.000 0.310 293 V C -0.174 175.883 176.094 -0.062 0.000 1.181 293 V CA -0.780 61.454 62.300 -0.109 0.000 1.047 293 V CB 1.780 33.572 31.823 -0.052 0.000 1.068 293 V HN 0.805 nan 8.190 nan 0.000 0.441 294 G N 0.792 109.555 108.800 -0.063 0.000 2.389 294 G HA2 0.710 4.660 3.960 -0.018 0.000 0.328 294 G HA3 0.710 4.660 3.960 -0.018 0.000 0.328 294 G C -1.171 173.842 174.900 0.189 0.000 1.133 294 G CA -0.791 44.350 45.100 0.069 0.000 0.891 294 G HN 0.840 nan 8.290 nan 0.000 0.485 295 L N 0.945 122.372 121.223 0.341 0.000 2.370 295 L HA 0.656 4.986 4.340 -0.018 0.000 0.266 295 L C -0.127 176.866 176.870 0.204 0.000 1.002 295 L CA -0.732 54.233 54.840 0.207 0.000 0.818 295 L CB 2.511 44.629 42.059 0.100 0.000 1.325 295 L HN 0.313 nan 8.230 nan 0.000 0.418 296 M N 2.560 122.238 119.600 0.131 0.000 2.501 296 M HA 0.672 5.141 4.480 -0.018 0.000 0.293 296 M C -1.067 175.251 176.300 0.030 0.000 1.192 296 M CA -0.525 54.812 55.300 0.062 0.000 0.886 296 M CB 2.612 35.275 32.600 0.104 0.000 1.710 296 M HN 0.872 nan 8.290 nan 0.000 0.457 297 C N -0.512 118.788 119.300 -0.000 0.000 3.295 297 C HA 0.695 5.144 4.460 -0.018 0.000 0.341 297 C C -1.018 173.966 174.990 -0.011 0.000 1.418 297 C CA -0.775 58.243 59.018 0.001 0.000 1.240 297 C CB 1.787 29.528 27.740 0.001 0.000 1.562 297 C HN 0.995 nan 8.230 nan 0.000 0.457 298 E N 0.578 120.774 120.200 -0.006 0.000 2.518 298 E HA 0.671 5.010 4.350 -0.018 0.000 0.248 298 E C 0.804 177.399 176.600 -0.009 0.000 1.028 298 E CA 0.119 56.514 56.400 -0.009 0.000 0.922 298 E CB 1.255 30.952 29.700 -0.005 0.000 1.299 298 E HN 1.794 nan 8.360 nan 0.000 0.457 299 G N 0.545 109.340 108.800 -0.008 0.000 2.550 299 G HA2 -0.260 3.690 3.960 -0.018 0.000 0.277 299 G HA3 -0.260 3.690 3.960 -0.018 0.000 0.277 299 G C -0.052 174.843 174.900 -0.008 0.000 1.190 299 G CA -0.245 44.852 45.100 -0.006 0.000 0.971 299 G HN 0.810 nan 8.290 nan 0.000 0.559 300 A N 1.800 124.618 122.820 -0.005 0.000 2.425 300 A HA 0.658 4.968 4.320 -0.018 0.000 0.249 300 A C -1.737 175.842 177.584 -0.007 0.000 1.084 300 A CA -0.122 51.913 52.037 -0.004 0.000 0.781 300 A CB 0.115 19.115 19.000 0.001 0.000 1.019 300 A HN 0.580 nan 8.150 nan 0.000 0.490 301 P HA 0.150 nan 4.420 nan 0.000 0.268 301 P C -0.365 176.928 177.300 -0.011 0.000 1.205 301 P CA 0.334 63.424 63.100 -0.016 0.000 0.771 301 P CB 0.404 32.096 31.700 -0.014 0.000 0.858 302 M N 3.432 123.022 119.600 -0.017 0.000 2.211 302 M HA 0.270 4.739 4.480 -0.018 0.000 0.356 302 M C 0.696 176.990 176.300 -0.009 0.000 1.216 302 M CA 0.293 55.588 55.300 -0.009 0.000 1.134 302 M CB 0.506 33.099 32.600 -0.011 0.000 1.564 302 M HN 0.138 nan 8.290 nan 0.000 0.463 303 R N 1.367 121.868 120.500 0.001 0.000 2.803 303 R HA 0.689 5.019 4.340 -0.018 0.000 0.276 303 R C -0.713 175.581 176.300 -0.011 0.000 0.978 303 R CA -0.956 55.146 56.100 0.002 0.000 0.939 303 R CB 1.444 31.759 30.300 0.024 0.000 1.179 303 R HN 0.848 nan 8.270 nan 0.000 0.472 304 A N 1.502 124.289 122.820 -0.055 0.000 2.531 304 A HA 0.149 4.459 4.320 -0.018 0.000 0.236 304 A C 0.051 177.535 177.584 -0.167 0.000 1.062 304 A CA 0.560 52.477 52.037 -0.200 0.000 0.760 304 A CB -0.269 18.523 19.000 -0.347 0.000 0.995 304 A HN 0.940 nan 8.150 nan 0.000 0.501 305 H N -0.596 118.491 119.070 0.029 0.000 3.636 305 H HA -0.131 4.415 4.556 -0.016 0.000 0.179 305 H C 0.318 175.654 175.328 0.015 0.000 0.968 305 H CA 0.783 56.842 56.048 0.019 0.000 1.220 305 H CB -2.028 27.741 29.762 0.012 0.000 1.023 305 H HN 0.606 nan 8.280 nan 0.000 0.366 306 S N 3.008 118.761 115.700 0.089 0.000 2.548 306 S HA 0.325 4.785 4.470 -0.018 0.000 0.277 306 S C -2.072 172.553 174.600 0.041 0.000 1.315 306 S CA -0.830 57.405 58.200 0.058 0.000 1.050 306 S CB 1.796 65.018 63.200 0.036 0.000 0.918 306 S HN 0.045 nan 8.310 nan 0.000 0.497 307 P HA 0.257 nan 4.420 nan 0.000 0.271 307 P C -0.810 176.492 177.300 0.002 0.000 1.216 307 P CA -0.070 63.039 63.100 0.016 0.000 0.776 307 P CB 0.371 32.076 31.700 0.008 0.000 0.881 308 I N 3.298 123.862 120.570 -0.010 0.000 2.404 308 I HA 0.363 4.522 4.170 -0.018 0.000 0.293 308 I C -0.012 176.063 176.117 -0.070 0.000 0.992 308 I CA -0.642 60.638 61.300 -0.032 0.000 1.149 308 I CB 0.944 38.927 38.000 -0.029 0.000 1.315 308 I HN 0.070 nan 8.210 nan 0.000 0.446 309 L N 4.852 126.028 121.223 -0.079 0.000 2.301 309 L HA 0.574 4.903 4.340 -0.018 0.000 0.264 309 L C -0.328 176.454 176.870 -0.147 0.000 1.016 309 L CA -1.138 53.639 54.840 -0.104 0.000 0.821 309 L CB 1.430 43.457 42.059 -0.054 0.000 1.346 309 L HN 0.576 nan 8.230 nan 0.000 0.429 310 N N 0.189 118.784 118.700 -0.176 0.000 2.364 310 N HA 0.197 4.926 4.740 -0.018 0.000 0.264 310 N C 0.436 175.936 175.510 -0.016 0.000 1.263 310 N CA -0.617 52.351 53.050 -0.135 0.000 0.959 310 N CB 0.342 38.781 38.487 -0.080 0.000 1.204 310 N HN 0.533 nan 8.380 nan 0.000 0.550 311 M N -0.503 119.124 119.600 0.044 0.000 2.549 311 M HA -0.015 4.455 4.480 -0.018 0.000 0.260 311 M C 0.774 177.093 176.300 0.031 0.000 1.076 311 M CA 1.117 56.440 55.300 0.038 0.000 1.090 311 M CB -1.240 31.392 32.600 0.053 0.000 1.418 311 M HN 0.658 nan 8.290 nan 0.000 0.486 312 E N -0.558 119.663 120.200 0.035 0.000 2.478 312 E HA 0.183 4.522 4.350 -0.018 0.000 0.194 312 E C 1.198 177.806 176.600 0.014 0.000 1.045 312 E CA 0.416 56.833 56.400 0.028 0.000 0.868 312 E CB 0.143 29.866 29.700 0.038 0.000 0.885 312 E HN 0.636 nan 8.360 nan 0.000 0.505 313 G N 1.534 110.336 108.800 0.003 0.000 2.159 313 G HA2 -0.227 3.723 3.960 -0.018 0.000 0.227 313 G HA3 -0.227 3.723 3.960 -0.018 0.000 0.227 313 G C 0.335 175.227 174.900 -0.013 0.000 0.986 313 G CA 0.204 45.301 45.100 -0.005 0.000 0.651 313 G HN 0.204 nan 8.290 nan 0.000 0.523 314 T N 1.325 115.869 114.554 -0.017 0.000 2.794 314 T HA 0.422 4.761 4.350 -0.018 0.000 0.296 314 T C 0.510 175.179 174.700 -0.051 0.000 0.949 314 T CA 0.003 62.090 62.100 -0.021 0.000 1.101 314 T CB 1.608 70.474 68.868 -0.003 0.000 0.905 314 T HN 0.461 nan 8.240 nan 0.000 0.516 315 K N 3.522 123.899 120.400 -0.038 0.000 2.447 315 K HA 0.134 4.443 4.320 -0.018 0.000 0.281 315 K C 0.893 177.454 176.600 -0.065 0.000 1.031 315 K CA 0.051 56.310 56.287 -0.048 0.000 1.019 315 K CB 0.097 32.583 32.500 -0.024 0.000 0.918 315 K HN 0.742 nan 8.250 nan 0.000 0.476 316 I N 0.238 120.746 120.570 -0.104 0.000 4.592 316 I HA 0.400 4.559 4.170 -0.018 0.000 0.329 316 I C 0.562 176.646 176.117 -0.055 0.000 1.309 316 I CA -0.480 60.748 61.300 -0.119 0.000 1.243 316 I CB 1.077 38.878 38.000 -0.331 0.000 1.241 316 I HN 0.629 nan 8.210 nan 0.000 0.434 317 G N 0.739 109.518 108.800 -0.036 0.000 2.570 317 G HA2 0.633 4.582 3.960 -0.018 0.000 0.310 317 G HA3 0.633 4.582 3.960 -0.018 0.000 0.310 317 G C -1.458 173.462 174.900 0.034 0.000 1.266 317 G CA -0.258 44.856 45.100 0.023 0.000 0.825 317 G HN 0.016 nan 8.290 nan 0.000 0.483 318 T N -0.399 114.201 114.554 0.076 0.000 2.956 318 T HA 0.536 4.876 4.350 -0.018 0.000 0.312 318 T C -0.609 174.142 174.700 0.083 0.000 1.151 318 T CA -0.420 61.723 62.100 0.071 0.000 1.024 318 T CB 1.949 70.862 68.868 0.075 0.000 1.140 318 T HN 0.542 nan 8.240 nan 0.000 0.473 319 V N 2.929 122.869 119.914 0.045 0.000 2.686 319 V HA 0.312 4.422 4.120 -0.018 0.000 0.295 319 V C 1.631 177.720 176.094 -0.008 0.000 1.055 319 V CA 0.298 62.611 62.300 0.023 0.000 1.050 319 V CB 1.225 33.050 31.823 0.003 0.000 0.984 319 V HN 1.221 nan 8.190 nan 0.000 0.482 320 T N -0.649 113.907 114.554 0.004 0.000 2.978 320 T HA 0.235 4.575 4.350 -0.018 0.000 0.248 320 T C 0.552 175.216 174.700 -0.061 0.000 1.018 320 T CA 0.060 62.143 62.100 -0.028 0.000 1.026 320 T CB 0.412 69.335 68.868 0.091 0.000 1.032 320 T HN 0.506 nan 8.240 nan 0.000 0.485 321 S N -0.634 115.052 115.700 -0.024 0.000 2.537 321 S HA 0.749 5.209 4.470 -0.018 0.000 0.270 321 S C -0.705 173.885 174.600 -0.017 0.000 1.142 321 S CA -0.570 57.621 58.200 -0.015 0.000 0.870 321 S CB 2.032 65.245 63.200 0.022 0.000 1.112 321 S HN 0.880 nan 8.310 nan 0.000 0.466 322 G N 0.376 109.160 108.800 -0.026 0.000 2.716 322 G HA2 0.607 4.557 3.960 -0.018 0.000 0.299 322 G HA3 0.607 4.557 3.960 -0.018 0.000 0.299 322 G C -0.942 173.932 174.900 -0.044 0.000 1.450 322 G CA -0.073 45.002 45.100 -0.042 0.000 0.968 322 G HN 1.586 nan 8.290 nan 0.000 0.566 323 C N 0.060 119.318 119.300 -0.070 0.000 3.292 323 C HA 0.839 5.289 4.460 -0.018 0.000 0.338 323 C C -3.124 171.816 174.990 -0.084 0.000 1.323 323 C CA -1.538 57.445 59.018 -0.058 0.000 1.232 323 C CB 1.102 28.813 27.740 -0.048 0.000 1.517 323 C HN 0.638 nan 8.230 nan 0.000 0.470 324 P HA 0.254 nan 4.420 nan 0.000 0.268 324 P C -0.465 176.761 177.300 -0.122 0.000 1.205 324 P CA 0.543 63.598 63.100 -0.075 0.000 0.771 324 P CB 0.707 32.388 31.700 -0.032 0.000 0.858 325 S N 3.732 119.339 115.700 -0.155 0.000 2.420 325 S HA 0.375 4.834 4.470 -0.018 0.000 0.313 325 S C -1.801 172.675 174.600 -0.206 0.000 1.079 325 S CA -1.790 56.289 58.200 -0.202 0.000 1.104 325 S CB 0.283 63.367 63.200 -0.193 0.000 0.969 325 S HN 0.177 nan 8.310 nan 0.000 0.471 326 P HA -0.003 nan 4.420 nan 0.000 0.217 326 P C 1.276 178.498 177.300 -0.131 0.000 1.151 326 P CA 0.767 63.708 63.100 -0.265 0.000 0.828 326 P CB 0.171 31.615 31.700 -0.426 0.000 0.788 327 S N -0.818 114.828 115.700 -0.090 0.000 2.406 327 S HA 0.012 4.471 4.470 -0.018 0.000 0.228 327 S C 1.585 176.187 174.600 0.004 0.000 1.020 327 S CA 0.989 59.209 58.200 0.034 0.000 0.965 327 S CB -0.685 62.599 63.200 0.139 0.000 0.798 327 S HN 0.133 nan 8.310 nan 0.000 0.488 328 L N 0.191 121.400 121.223 -0.024 0.000 2.616 328 L HA 0.295 4.625 4.340 -0.018 0.000 0.229 328 L C 0.294 177.146 176.870 -0.030 0.000 1.110 328 L CA 0.042 54.871 54.840 -0.018 0.000 0.884 328 L CB -0.126 41.924 42.059 -0.014 0.000 1.115 328 L HN 0.107 nan 8.230 nan 0.000 0.481 329 K N 0.979 121.350 120.400 -0.048 0.000 3.071 329 K HA -0.185 4.124 4.320 -0.018 0.000 0.265 329 K C -0.425 176.149 176.600 -0.042 0.000 1.060 329 K CA 0.852 57.112 56.287 -0.044 0.000 0.767 329 K CB -1.089 31.395 32.500 -0.028 0.000 1.241 329 K HN 0.358 nan 8.250 nan 0.000 0.486 330 K N -0.371 119.994 120.400 -0.058 0.000 2.466 330 K HA 0.349 4.658 4.320 -0.018 0.000 0.277 330 K C -0.850 175.699 176.600 -0.086 0.000 1.039 330 K CA -1.125 55.128 56.287 -0.055 0.000 0.904 330 K CB 1.107 33.583 32.500 -0.040 0.000 1.506 330 K HN -0.061 nan 8.250 nan 0.000 0.441 331 N N 1.291 119.942 118.700 -0.080 0.000 2.456 331 N HA 0.372 5.101 4.740 -0.018 0.000 0.288 331 N C -0.734 174.680 175.510 -0.161 0.000 1.059 331 N CA -0.370 52.618 53.050 -0.104 0.000 0.946 331 N CB 1.745 40.193 38.487 -0.065 0.000 1.150 331 N HN 0.367 nan 8.380 nan 0.000 0.479 332 V N -1.806 117.958 119.914 -0.251 0.000 3.001 332 V HA 1.053 5.162 4.120 -0.018 0.000 0.314 332 V C -0.352 175.573 176.094 -0.281 0.000 1.099 332 V CA -0.924 61.112 62.300 -0.441 0.000 0.989 332 V CB 1.393 32.631 31.823 -0.974 0.000 1.040 332 V HN 0.827 nan 8.190 nan 0.000 0.434 333 A N 3.145 125.854 122.820 -0.185 0.000 2.566 333 A HA 0.870 5.180 4.320 -0.018 0.000 0.290 333 A C -1.197 176.461 177.584 0.123 0.000 1.071 333 A CA -0.776 51.245 52.037 -0.026 0.000 0.658 333 A CB 1.824 20.816 19.000 -0.014 0.000 1.285 333 A HN 0.958 nan 8.150 nan 0.000 0.427 334 M N 0.153 119.803 119.600 0.083 0.000 2.602 334 M HA 0.693 5.162 4.480 -0.018 0.000 0.312 334 M C 0.251 176.557 176.300 0.009 0.000 1.181 334 M CA -0.071 55.270 55.300 0.069 0.000 0.910 334 M CB 2.605 35.239 32.600 0.058 0.000 1.723 334 M HN 1.328 nan 8.290 nan 0.000 0.459 335 G N 0.735 109.500 108.800 -0.059 0.000 2.495 335 G HA2 0.562 4.512 3.960 -0.018 0.000 0.294 335 G HA3 0.562 4.512 3.960 -0.018 0.000 0.294 335 G C -2.529 172.270 174.900 -0.169 0.000 1.397 335 G CA -0.520 44.563 45.100 -0.028 0.000 0.790 335 G HN 0.523 nan 8.290 nan 0.000 0.486 336 Y N -0.410 119.904 120.300 0.023 0.000 2.377 336 Y HA 0.665 5.208 4.550 -0.011 0.000 0.339 336 Y C 0.596 176.509 175.900 0.022 0.000 1.011 336 Y CA -0.507 57.611 58.100 0.029 0.000 1.093 336 Y CB 2.292 40.768 38.460 0.027 0.000 1.201 336 Y HN 0.639 nan 8.280 nan 0.000 0.455 337 V N 0.607 120.612 119.914 0.152 0.000 3.188 337 V HA 0.730 4.840 4.120 -0.018 0.000 0.305 337 V C -3.158 173.035 176.094 0.166 0.000 1.232 337 V CA -3.219 59.149 62.300 0.112 0.000 1.043 337 V CB 2.145 34.010 31.823 0.070 0.000 1.068 337 V HN 0.422 nan 8.190 nan 0.000 0.439 338 P HA 0.282 nan 4.420 nan 0.000 0.270 338 P C 0.741 178.169 177.300 0.212 0.000 1.223 338 P CA -0.013 63.222 63.100 0.225 0.000 0.785 338 P CB 0.552 32.431 31.700 0.298 0.000 0.923 339 C N 0.851 120.229 119.300 0.130 0.000 2.403 339 C HA -0.142 4.308 4.460 -0.018 0.000 0.279 339 C C 2.153 177.167 174.990 0.038 0.000 1.269 339 C CA 1.144 60.210 59.018 0.080 0.000 1.774 339 C CB -1.678 26.093 27.740 0.053 0.000 1.993 339 C HN 0.719 nan 8.230 nan 0.000 0.496 340 E N -0.521 119.670 120.200 -0.014 0.000 2.333 340 E HA -0.144 4.195 4.350 -0.018 0.000 0.198 340 E C 0.893 177.308 176.600 -0.309 0.000 1.007 340 E CA 1.108 57.386 56.400 -0.202 0.000 0.845 340 E CB -0.274 29.208 29.700 -0.363 0.000 0.766 340 E HN 0.827 nan 8.360 nan 0.000 0.507 341 Y N -0.678 119.634 120.300 0.019 0.000 2.584 341 Y HA 0.195 4.732 4.550 -0.021 0.000 0.254 341 Y C 1.643 177.550 175.900 0.011 0.000 1.177 341 Y CA 0.071 58.180 58.100 0.016 0.000 1.216 341 Y CB 0.478 38.951 38.460 0.021 0.000 1.172 341 Y HN 0.057 nan 8.280 nan 0.000 0.529 342 S N -0.399 115.372 115.700 0.118 0.000 2.528 342 S HA 0.037 4.496 4.470 -0.018 0.000 0.219 342 S C 0.950 175.569 174.600 0.031 0.000 0.985 342 S CA -0.446 57.794 58.200 0.067 0.000 0.914 342 S CB -0.060 63.170 63.200 0.050 0.000 0.776 342 S HN 0.339 nan 8.310 nan 0.000 0.526 343 R N 2.632 123.146 120.500 0.022 0.000 2.522 343 R HA 0.218 4.548 4.340 -0.018 0.000 0.284 343 R C -2.806 173.499 176.300 0.008 0.000 1.032 343 R CA -1.578 54.525 56.100 0.005 0.000 1.049 343 R CB -0.010 30.287 30.300 -0.005 0.000 0.956 343 R HN 0.118 nan 8.270 nan 0.000 0.422 344 P HA 0.016 nan 4.420 nan 0.000 0.266 344 P C 0.130 177.432 177.300 0.004 0.000 1.195 344 P CA 1.055 64.149 63.100 -0.009 0.000 0.768 344 P CB 0.838 32.522 31.700 -0.027 0.000 0.838 345 G N 1.247 110.056 108.800 0.014 0.000 2.195 345 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.246 345 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.246 345 G C 0.328 175.247 174.900 0.031 0.000 0.984 345 G CA -0.022 45.090 45.100 0.020 0.000 0.633 345 G HN 0.593 nan 8.290 nan 0.000 0.525 346 T N 1.975 116.554 114.554 0.042 0.000 2.902 346 T HA 0.422 4.761 4.350 -0.018 0.000 0.301 346 T C 0.603 175.347 174.700 0.073 0.000 1.012 346 T CA 0.480 62.619 62.100 0.066 0.000 1.151 346 T CB 1.082 70.011 68.868 0.101 0.000 0.946 346 T HN 0.386 nan 8.240 nan 0.000 0.542 347 M N 4.932 124.577 119.600 0.074 0.000 2.180 347 M HA 0.506 4.975 4.480 -0.018 0.000 0.358 347 M C -1.276 175.068 176.300 0.073 0.000 1.233 347 M CA -0.196 55.141 55.300 0.063 0.000 1.114 347 M CB 0.138 32.768 32.600 0.051 0.000 1.594 347 M HN 0.556 nan 8.290 nan 0.000 0.467 348 L N 4.224 125.475 121.223 0.046 0.000 2.389 348 L HA 0.651 4.981 4.340 -0.018 0.000 0.249 348 L C -1.407 175.467 176.870 0.007 0.000 1.083 348 L CA -1.094 53.758 54.840 0.020 0.000 0.876 348 L CB 2.340 44.400 42.059 0.002 0.000 1.489 348 L HN 0.645 nan 8.230 nan 0.000 0.412 349 L N 0.826 122.042 121.223 -0.012 0.000 2.354 349 L HA 0.751 5.081 4.340 -0.018 0.000 0.269 349 L C -1.189 175.673 176.870 -0.012 0.000 1.005 349 L CA -0.912 53.924 54.840 -0.008 0.000 0.819 349 L CB 2.348 44.402 42.059 -0.009 0.000 1.311 349 L HN 0.166 nan 8.230 nan 0.000 0.423 350 V N 1.107 121.019 119.914 -0.004 0.000 2.638 350 V HA 0.229 4.339 4.120 -0.018 0.000 0.306 350 V C -0.373 175.723 176.094 0.002 0.000 1.052 350 V CA -0.760 61.539 62.300 -0.001 0.000 0.885 350 V CB 2.093 33.918 31.823 0.003 0.000 0.999 350 V HN 0.692 nan 8.190 nan 0.000 0.424 351 E N 2.853 123.056 120.200 0.004 0.000 2.159 351 E HA 0.300 4.640 4.350 -0.018 0.000 0.272 351 E C -0.977 175.629 176.600 0.011 0.000 1.138 351 E CA -0.019 56.386 56.400 0.007 0.000 0.915 351 E CB 1.150 30.855 29.700 0.009 0.000 1.028 351 E HN 0.436 nan 8.360 nan 0.000 0.423 352 V N 5.124 125.043 119.914 0.009 0.000 2.378 352 V HA 0.243 4.353 4.120 -0.018 0.000 0.288 352 V C 0.336 176.435 176.094 0.010 0.000 1.016 352 V CA -0.699 61.606 62.300 0.009 0.000 0.840 352 V CB 1.237 33.063 31.823 0.006 0.000 0.994 352 V HN 0.821 nan 8.190 nan 0.000 0.431 353 R N 4.388 124.895 120.500 0.012 0.000 3.422 353 R HA -0.185 4.144 4.340 -0.018 0.000 0.267 353 R C 0.819 177.125 176.300 0.010 0.000 1.074 353 R CA 0.356 56.463 56.100 0.012 0.000 0.718 353 R CB -0.934 29.371 30.300 0.009 0.000 1.157 353 R HN 0.764 nan 8.270 nan 0.000 0.440 354 R N -2.667 117.839 120.500 0.011 0.000 3.922 354 R HA -0.148 4.181 4.340 -0.018 0.000 0.447 354 R C -0.326 175.978 176.300 0.007 0.000 1.035 354 R CA 1.622 57.727 56.100 0.008 0.000 1.289 354 R CB -0.950 29.354 30.300 0.007 0.000 1.906 354 R HN 0.316 nan 8.270 nan 0.000 0.540 355 K N 1.274 121.678 120.400 0.006 0.000 2.328 355 K HA 0.387 4.696 4.320 -0.018 0.000 0.246 355 K C 0.261 176.864 176.600 0.004 0.000 0.955 355 K CA -0.707 55.583 56.287 0.005 0.000 0.817 355 K CB 1.233 33.736 32.500 0.005 0.000 1.208 355 K HN 0.061 nan 8.250 nan 0.000 0.432 356 Q N 1.400 121.202 119.800 0.004 0.000 2.304 356 Q HA 0.130 4.459 4.340 -0.018 0.000 0.260 356 Q C -0.481 175.521 176.000 0.003 0.000 0.965 356 Q CA 0.161 55.965 55.803 0.003 0.000 0.898 356 Q CB 1.024 29.763 28.738 0.002 0.000 1.196 356 Q HN 0.331 nan 8.270 nan 0.000 0.402 357 Q N 2.472 122.274 119.800 0.003 0.000 2.323 357 Q HA 0.343 4.672 4.340 -0.018 0.000 0.271 357 Q C -1.224 174.780 176.000 0.005 0.000 1.048 357 Q CA -0.671 55.135 55.803 0.004 0.000 0.792 357 Q CB 1.683 30.423 28.738 0.003 0.000 1.280 357 Q HN 0.542 nan 8.270 nan 0.000 0.441 358 M N 2.872 122.476 119.600 0.008 0.000 2.228 358 M HA 0.545 5.014 4.480 -0.018 0.000 0.351 358 M C -1.361 174.947 176.300 0.013 0.000 1.233 358 M CA 0.476 55.782 55.300 0.011 0.000 1.129 358 M CB 0.498 33.106 32.600 0.013 0.000 1.604 358 M HN 0.813 nan 8.290 nan 0.000 0.457 359 A N 4.605 127.436 122.820 0.018 0.000 2.532 359 A HA 0.819 5.129 4.320 -0.018 0.000 0.290 359 A C -1.623 175.982 177.584 0.035 0.000 1.143 359 A CA -0.709 51.343 52.037 0.025 0.000 0.728 359 A CB 1.827 20.841 19.000 0.024 0.000 1.317 359 A HN 0.710 nan 8.150 nan 0.000 0.414 360 V N 0.781 120.722 119.914 0.046 0.000 2.709 360 V HA 0.554 4.663 4.120 -0.018 0.000 0.308 360 V C -0.689 175.444 176.094 0.066 0.000 1.062 360 V CA -0.563 61.768 62.300 0.052 0.000 0.901 360 V CB 1.854 33.705 31.823 0.046 0.000 1.003 360 V HN 0.873 nan 8.190 nan 0.000 0.425 361 V N 5.802 125.751 119.914 0.059 0.000 2.585 361 V HA 0.320 4.430 4.120 -0.018 0.000 0.296 361 V C 0.591 176.708 176.094 0.037 0.000 1.035 361 V CA 0.678 63.009 62.300 0.052 0.000 1.084 361 V CB 1.263 33.113 31.823 0.044 0.000 0.953 361 V HN 0.959 nan 8.190 nan 0.000 0.483 362 S N 4.053 119.771 115.700 0.030 0.000 2.503 362 S HA 0.562 5.021 4.470 -0.018 0.000 0.301 362 S C -0.414 174.074 174.600 -0.185 0.000 1.087 362 S CA -0.961 57.225 58.200 -0.024 0.000 1.042 362 S CB 1.362 64.627 63.200 0.108 0.000 1.043 362 S HN 0.752 nan 8.310 nan 0.000 0.489 363 K N 3.634 123.934 120.400 -0.167 0.000 2.436 363 K HA 0.280 4.589 4.320 -0.018 0.000 0.275 363 K C -0.506 175.868 176.600 -0.376 0.000 0.999 363 K CA 0.646 56.810 56.287 -0.204 0.000 0.980 363 K CB 0.212 32.635 32.500 -0.128 0.000 0.919 363 K HN 0.703 nan 8.250 nan 0.000 0.484 364 M N 5.594 124.969 119.600 -0.374 0.000 2.508 364 M HA 0.385 4.854 4.480 -0.018 0.000 0.327 364 M C -1.940 174.217 176.300 -0.238 0.000 1.160 364 M CA -2.131 52.892 55.300 -0.463 0.000 0.980 364 M CB 1.787 34.125 32.600 -0.436 0.000 1.693 364 M HN 0.630 nan 8.290 nan 0.000 0.452 365 P HA 0.096 nan 4.420 nan 0.000 0.271 365 P C -0.275 176.912 177.300 -0.188 0.000 1.218 365 P CA 0.042 63.039 63.100 -0.171 0.000 0.780 365 P CB 0.542 32.190 31.700 -0.087 0.000 0.901 366 F N 0.369 120.298 119.950 -0.036 0.000 2.234 366 F HA -0.042 4.471 4.527 -0.022 0.000 0.299 366 F C 1.354 177.133 175.800 -0.034 0.000 1.087 366 F CA 0.826 58.809 58.000 -0.028 0.000 1.340 366 F CB -0.220 38.770 39.000 -0.017 0.000 1.031 366 F HN -0.027 nan 8.300 nan 0.000 0.500 367 V N 1.145 121.150 119.914 0.152 0.000 2.448 367 V HA 0.304 4.414 4.120 -0.018 0.000 0.295 367 V C -2.190 173.884 176.094 -0.034 0.000 1.025 367 V CA -2.347 59.985 62.300 0.052 0.000 0.859 367 V CB 1.366 33.223 31.823 0.056 0.000 0.988 367 V HN -0.195 nan 8.190 nan 0.000 0.431 368 P HA 0.070 nan 4.420 nan 0.000 0.262 368 P C 0.239 177.423 177.300 -0.193 0.000 1.182 368 P CA 0.312 63.340 63.100 -0.121 0.000 0.761 368 P CB 0.159 31.800 31.700 -0.098 0.000 0.795 369 T N -0.246 114.125 114.554 -0.304 0.000 2.868 369 T HA 0.235 4.574 4.350 -0.018 0.000 0.292 369 T C 0.527 174.927 174.700 -0.500 0.000 1.028 369 T CA -0.628 61.146 62.100 -0.544 0.000 1.059 369 T CB 0.468 68.743 68.868 -0.989 0.000 0.991 369 T HN 0.226 nan 8.240 nan 0.000 0.531 370 N N 0.844 119.218 118.700 -0.542 0.000 2.553 370 N HA 0.166 4.896 4.740 -0.018 0.000 0.298 370 N C -0.964 174.406 175.510 -0.233 0.000 1.596 370 N CA -0.280 52.588 53.050 -0.302 0.000 0.910 370 N CB 0.154 38.539 38.487 -0.170 0.000 1.336 370 N HN 0.677 nan 8.380 nan 0.000 0.497 371 Y N 0.337 120.467 120.300 -0.283 0.000 2.597 371 Y HA -0.066 4.478 4.550 -0.009 0.000 0.336 371 Y C 0.485 176.280 175.900 -0.176 0.000 1.216 371 Y CA -0.562 57.267 58.100 -0.452 0.000 1.463 371 Y CB 0.457 38.281 38.460 -1.059 0.000 1.303 371 Y HN 0.185 nan 8.280 nan 0.000 0.576 372 Y N 4.231 124.539 120.300 0.014 0.000 2.383 372 Y HA 0.297 4.836 4.550 -0.019 0.000 0.344 372 Y C -0.068 175.889 175.900 0.094 0.000 0.986 372 Y CA -1.058 57.071 58.100 0.048 0.000 1.175 372 Y CB 0.324 38.824 38.460 0.067 0.000 1.152 372 Y HN 0.618 nan 8.280 nan 0.000 0.511 373 T N 4.964 119.248 114.554 -0.450 0.000 2.907 373 T HA 0.634 4.974 4.350 -0.018 0.000 0.292 373 T C -0.307 174.082 174.700 -0.519 0.000 1.043 373 T CA -0.998 60.870 62.100 -0.386 0.000 1.003 373 T CB 1.305 70.095 68.868 -0.131 0.000 1.084 373 T HN 0.602 nan 8.240 nan 0.000 0.483 374 L N 0.000 121.007 121.223 -0.359 0.000 2.949 374 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 374 L CA 0.000 54.696 54.840 -0.240 0.000 0.813 374 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 374 L HN 0.000 nan 8.230 nan 0.000 0.502