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 1fm8_1_B DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 4 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 5 I N 1.285 121.856 120.570 0.003 0.000 8.654 5 I HA -0.199 3.970 4.170 -0.001 0.000 0.126 5 I C 0.115 176.271 176.117 0.065 0.000 1.837 5 I CA 0.864 62.192 61.300 0.047 0.000 2.076 5 I CB -1.910 36.137 38.000 0.078 0.000 3.830 5 I HN 0.583 nan 8.210 nan 0.000 0.181 6 T N 2.498 117.092 114.554 0.067 0.000 2.940 6 T HA 0.914 5.264 4.350 -0.001 0.000 0.288 6 T C 0.106 174.860 174.700 0.090 0.000 1.045 6 T CA -0.322 61.820 62.100 0.069 0.000 1.018 6 T CB 2.101 70.999 68.868 0.049 0.000 1.151 6 T HN 1.266 nan 8.240 nan 0.000 0.529 7 A N 0.719 123.597 122.820 0.097 0.000 2.286 7 A HA 0.785 5.104 4.320 -0.001 0.000 0.286 7 A C -0.266 177.384 177.584 0.110 0.000 1.097 7 A CA -0.964 51.149 52.037 0.128 0.000 0.821 7 A CB -0.073 19.005 19.000 0.129 0.000 1.076 7 A HN 0.858 nan 8.150 nan 0.000 0.490 8 I N 0.457 121.117 120.570 0.151 0.000 2.534 8 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 8 I C -0.620 175.627 176.117 0.217 0.000 1.077 8 I CA -0.245 61.127 61.300 0.120 0.000 1.051 8 I CB 2.637 40.654 38.000 0.027 0.000 1.234 8 I HN 0.533 nan 8.210 nan 0.000 0.425 9 T N 5.306 119.956 114.554 0.161 0.000 2.797 9 T HA 0.537 4.886 4.350 -0.001 0.000 0.279 9 T C -0.406 174.385 174.700 0.153 0.000 0.991 9 T CA -0.484 61.728 62.100 0.187 0.000 0.979 9 T CB 1.874 70.811 68.868 0.115 0.000 0.943 9 T HN 0.194 nan 8.240 nan 0.000 0.444 10 V N 4.166 124.203 119.914 0.204 0.000 2.378 10 V HA 0.354 4.473 4.120 -0.001 0.000 0.288 10 V C 0.142 176.311 176.094 0.125 0.000 1.016 10 V CA -0.880 61.504 62.300 0.141 0.000 0.840 10 V CB 1.213 33.120 31.823 0.141 0.000 0.994 10 V HN 0.957 nan 8.190 nan 0.000 0.431 11 E N 4.623 124.874 120.200 0.085 0.000 2.360 11 E HA -0.270 4.079 4.350 -0.001 0.000 0.238 11 E C 0.689 177.325 176.600 0.059 0.000 1.186 11 E CA 0.905 57.345 56.400 0.067 0.000 0.719 11 E CB -1.299 28.442 29.700 0.068 0.000 1.236 11 E HN 0.993 nan 8.360 nan 0.000 0.386 12 N N -2.695 116.042 118.700 0.062 0.000 2.965 12 N HA -0.230 4.510 4.740 -0.001 0.000 0.232 12 N C 0.104 175.641 175.510 0.046 0.000 0.913 12 N CA 1.367 54.446 53.050 0.048 0.000 0.981 12 N CB -1.334 37.172 38.487 0.031 0.000 1.077 12 N HN 0.362 nan 8.380 nan 0.000 0.589 13 L N 1.767 123.031 121.223 0.068 0.000 2.295 13 L HA 0.223 4.562 4.340 -0.001 0.000 0.288 13 L C 1.042 177.933 176.870 0.037 0.000 1.079 13 L CA -0.068 54.790 54.840 0.030 0.000 0.830 13 L CB 0.785 42.879 42.059 0.059 0.000 1.200 13 L HN 0.083 nan 8.230 nan 0.000 0.438 14 E N 2.884 123.065 120.200 -0.032 0.000 2.373 14 E HA 0.080 4.430 4.350 -0.001 0.000 0.267 14 E C -1.492 175.027 176.600 -0.135 0.000 1.032 14 E CA -0.273 56.131 56.400 0.007 0.000 0.889 14 E CB 0.712 30.422 29.700 0.016 0.000 0.984 14 E HN 0.345 nan 8.360 nan 0.000 0.425 15 Y N 4.888 125.256 120.300 0.113 0.000 2.555 15 Y HA 0.247 4.796 4.550 -0.001 0.000 0.326 15 Y C -1.924 174.102 175.900 0.210 0.000 0.984 15 Y CA -2.240 55.972 58.100 0.186 0.000 1.298 15 Y CB 1.318 39.860 38.460 0.137 0.000 1.094 15 Y HN 0.410 nan 8.280 nan 0.000 0.500 16 P HA -0.020 nan 4.420 nan 0.000 0.267 16 P C 0.364 177.883 177.300 0.364 0.000 1.200 16 P CA 0.354 63.609 63.100 0.258 0.000 0.772 16 P CB 1.502 33.305 31.700 0.171 0.000 0.855 17 A N 3.274 126.251 122.820 0.262 0.000 1.933 17 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 17 A C 1.059 178.860 177.584 0.362 0.000 1.175 17 A CA 1.523 53.718 52.037 0.264 0.000 0.628 17 A CB -0.415 18.691 19.000 0.176 0.000 0.814 17 A HN 0.461 nan 8.150 nan 0.000 0.444 18 V N -0.719 119.382 119.914 0.312 0.000 2.876 18 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 18 V C -0.749 175.466 176.094 0.203 0.000 1.085 18 V CA -0.124 62.356 62.300 0.299 0.000 0.945 18 V CB 2.045 33.993 31.823 0.208 0.000 1.017 18 V HN 0.694 nan 8.190 nan 0.000 0.428 19 V N 0.954 120.969 119.914 0.169 0.000 3.147 19 V HA 0.849 4.968 4.120 -0.001 0.000 0.306 19 V C -0.713 175.458 176.094 0.130 0.000 1.209 19 V CA -0.444 61.891 62.300 0.058 0.000 1.023 19 V CB 2.303 34.028 31.823 -0.163 0.000 1.059 19 V HN 0.763 nan 8.190 nan 0.000 0.435 20 T N 2.209 116.803 114.554 0.067 0.000 2.824 20 T HA 0.574 4.924 4.350 -0.001 0.000 0.282 20 T C -0.265 174.468 174.700 0.055 0.000 0.993 20 T CA -0.217 61.924 62.100 0.067 0.000 0.967 20 T CB 1.476 70.354 68.868 0.016 0.000 0.960 20 T HN 1.169 nan 8.240 nan 0.000 0.441 21 S N 3.631 119.406 115.700 0.124 0.000 2.513 21 S HA 0.319 4.788 4.470 -0.001 0.000 0.276 21 S C -1.382 173.209 174.600 -0.017 0.000 1.254 21 S CA -1.705 56.525 58.200 0.050 0.000 1.053 21 S CB 0.715 64.014 63.200 0.165 0.000 0.958 21 S HN 0.471 nan 8.310 nan 0.000 0.491 22 P HA 0.034 nan 4.420 nan 0.000 0.236 22 P C 1.159 178.425 177.300 -0.057 0.000 1.177 22 P CA 0.320 63.382 63.100 -0.065 0.000 0.773 22 P CB 0.150 31.796 31.700 -0.089 0.000 0.878 23 V N 0.714 120.592 119.914 -0.060 0.000 2.426 23 V HA -0.079 4.040 4.120 -0.001 0.000 0.242 23 V C 2.641 178.726 176.094 -0.015 0.000 1.036 23 V CA 2.543 64.815 62.300 -0.047 0.000 1.044 23 V CB -1.310 30.473 31.823 -0.066 0.000 0.688 23 V HN 0.267 nan 8.190 nan 0.000 0.462 24 T N -3.367 111.194 114.554 0.012 0.000 3.015 24 T HA 0.307 4.656 4.350 -0.001 0.000 0.250 24 T C 1.620 176.321 174.700 0.001 0.000 1.057 24 T CA 0.975 63.088 62.100 0.022 0.000 1.066 24 T CB 0.777 69.684 68.868 0.065 0.000 0.959 24 T HN 0.919 nan 8.240 nan 0.000 0.488 25 G N 1.784 110.582 108.800 -0.003 0.000 2.184 25 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.264 25 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.264 25 G C 0.026 174.896 174.900 -0.050 0.000 0.975 25 G CA 0.380 45.467 45.100 -0.021 0.000 0.642 25 G HN 0.677 nan 8.290 nan 0.000 0.536 26 K N 0.339 120.687 120.400 -0.086 0.000 2.090 26 K HA 0.633 4.952 4.320 -0.001 0.000 0.250 26 K C 0.024 176.406 176.600 -0.362 0.000 1.004 26 K CA -0.167 55.977 56.287 -0.238 0.000 0.919 26 K CB 1.064 33.362 32.500 -0.337 0.000 1.045 26 K HN 0.127 nan 8.250 nan 0.000 0.471 27 S N 0.593 116.037 115.700 -0.427 0.000 2.503 27 S HA 0.542 5.011 4.470 -0.001 0.000 0.301 27 S C -1.322 173.033 174.600 -0.408 0.000 1.087 27 S CA -0.800 57.233 58.200 -0.277 0.000 1.042 27 S CB 0.491 63.653 63.200 -0.064 0.000 1.043 27 S HN 0.364 nan 8.310 nan 0.000 0.489 28 Y N 0.992 121.339 120.300 0.079 0.000 2.605 28 Y HA 0.736 5.286 4.550 -0.001 0.000 0.343 28 Y C -0.411 175.636 175.900 0.244 0.000 1.036 28 Y CA -1.751 56.406 58.100 0.094 0.000 1.065 28 Y CB 0.804 39.299 38.460 0.058 0.000 1.288 28 Y HN 0.700 nan 8.280 nan 0.000 0.481 29 F N -0.251 119.942 119.950 0.405 0.000 2.561 29 F HA 0.705 5.231 4.527 -0.001 0.000 0.321 29 F C -1.082 174.865 175.800 0.246 0.000 1.065 29 F CA -1.717 56.468 58.000 0.308 0.000 0.934 29 F CB 0.849 39.934 39.000 0.141 0.000 1.215 29 F HN 0.312 nan 8.300 nan 0.000 0.471 30 L N 3.494 124.843 121.223 0.210 0.000 2.530 30 L HA 0.411 4.750 4.340 -0.001 0.000 0.273 30 L C 1.001 177.834 176.870 -0.061 0.000 1.141 30 L CA 0.617 55.265 54.840 -0.321 0.000 0.905 30 L CB 0.564 42.483 42.059 -0.233 0.000 1.202 30 L HN 0.975 nan 8.230 nan 0.000 0.473 31 G N 3.279 111.954 108.800 -0.208 0.000 2.453 31 G HA2 0.440 4.400 3.960 -0.001 0.000 0.215 31 G HA3 0.440 4.400 3.960 -0.001 0.000 0.215 31 G C 0.496 175.373 174.900 -0.039 0.000 1.147 31 G CA 0.565 45.651 45.100 -0.024 0.000 0.802 31 G HN 1.048 nan 8.290 nan 0.000 0.535 32 G N -1.912 106.798 108.800 -0.151 0.000 2.387 32 G HA2 0.661 4.621 3.960 -0.001 0.000 0.294 32 G HA3 0.661 4.621 3.960 -0.001 0.000 0.294 32 G C -1.669 173.090 174.900 -0.235 0.000 1.509 32 G CA 0.195 45.215 45.100 -0.133 0.000 0.806 32 G HN 0.966 nan 8.290 nan 0.000 0.546 33 A N -0.957 121.725 122.820 -0.230 0.000 2.539 33 A HA 1.103 5.422 4.320 -0.001 0.000 0.296 33 A C 0.165 177.615 177.584 -0.223 0.000 1.073 33 A CA 0.274 52.099 52.037 -0.352 0.000 0.700 33 A CB 1.829 20.516 19.000 -0.521 0.000 1.296 33 A HN 2.493 nan 8.150 nan 0.000 0.405 34 G N -0.284 108.388 108.800 -0.214 0.000 2.561 34 G HA2 0.633 4.592 3.960 -0.001 0.000 0.310 34 G HA3 0.633 4.592 3.960 -0.001 0.000 0.310 34 G C -1.510 173.359 174.900 -0.052 0.000 1.292 34 G CA 0.041 45.074 45.100 -0.110 0.000 0.811 34 G HN 1.209 nan 8.290 nan 0.000 0.482 35 E N -0.622 119.578 120.200 0.000 0.000 2.367 35 E HA 0.803 5.152 4.350 -0.001 0.000 0.273 35 E C -1.011 175.694 176.600 0.176 0.000 0.903 35 E CA -1.115 55.343 56.400 0.096 0.000 0.764 35 E CB 2.575 32.356 29.700 0.135 0.000 1.252 35 E HN 0.364 nan 8.360 nan 0.000 0.446 36 R N 0.354 121.017 120.500 0.271 0.000 2.930 36 R HA 0.840 5.179 4.340 -0.001 0.000 0.257 36 R C -0.092 176.411 176.300 0.339 0.000 1.107 36 R CA -0.369 55.943 56.100 0.354 0.000 0.999 36 R CB 1.680 32.091 30.300 0.185 0.000 1.209 36 R HN 0.930 nan 8.270 nan 0.000 0.486 37 G N -0.376 108.482 108.800 0.098 0.000 2.600 37 G HA2 0.238 4.197 3.960 -0.001 0.000 0.103 37 G HA3 0.238 4.197 3.960 -0.001 0.000 0.103 37 G C -1.366 173.207 174.900 -0.545 0.000 1.090 37 G CA -0.534 44.401 45.100 -0.275 0.000 1.090 37 G HN 0.339 nan 8.290 nan 0.000 0.500 38 L N -1.510 119.249 121.223 -0.772 0.000 2.311 38 L HA 0.805 5.144 4.340 -0.001 0.000 0.245 38 L C -0.162 176.424 176.870 -0.474 0.000 1.181 38 L CA -0.716 53.814 54.840 -0.517 0.000 1.167 38 L CB 1.918 43.725 42.059 -0.419 0.000 1.646 38 L HN 0.520 nan 8.230 nan 0.000 0.491 39 T N 0.939 115.378 114.554 -0.191 0.000 4.205 39 T HA 0.408 4.757 4.350 -0.001 0.000 0.219 39 T C -0.393 174.296 174.700 -0.019 0.000 0.975 39 T CA -0.290 61.781 62.100 -0.048 0.000 1.484 39 T CB -0.156 68.741 68.868 0.047 0.000 0.805 39 T HN 0.188 nan 8.240 nan 0.000 0.616 40 I N 2.477 123.034 120.570 -0.020 0.000 2.578 40 I HA 0.093 4.263 4.170 -0.001 0.000 0.286 40 I C 0.718 176.845 176.117 0.016 0.000 1.126 40 I CA 0.525 61.826 61.300 0.002 0.000 1.380 40 I CB -0.070 37.943 38.000 0.022 0.000 1.408 40 I HN 0.587 nan 8.210 nan 0.000 0.532 41 E N 4.530 124.738 120.200 0.013 0.000 2.596 41 E HA -0.220 4.130 4.350 -0.001 0.000 0.272 41 E C 0.948 177.563 176.600 0.024 0.000 1.039 41 E CA 0.399 56.809 56.400 0.017 0.000 0.804 41 E CB -1.431 28.280 29.700 0.017 0.000 1.373 41 E HN 1.185 nan 8.360 nan 0.000 0.404 42 G N 0.443 109.261 108.800 0.029 0.000 2.162 42 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.260 42 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.260 42 G C -0.296 174.640 174.900 0.060 0.000 0.976 42 G CA 0.421 45.545 45.100 0.040 0.000 0.655 42 G HN 0.559 nan 8.290 nan 0.000 0.533 43 N N -0.978 117.763 118.700 0.068 0.000 2.576 43 N HA 0.488 5.227 4.740 -0.001 0.000 0.269 43 N C -0.260 175.331 175.510 0.135 0.000 1.058 43 N CA -1.164 51.946 53.050 0.099 0.000 0.860 43 N CB 0.916 39.447 38.487 0.073 0.000 1.249 43 N HN 0.206 nan 8.380 nan 0.000 0.525 44 F N 2.862 122.833 119.950 0.034 0.000 2.292 44 F HA -0.016 4.511 4.527 -0.001 0.000 0.369 44 F C -0.098 175.749 175.800 0.078 0.000 1.045 44 F CA -0.032 57.996 58.000 0.047 0.000 0.937 44 F CB -0.033 38.987 39.000 0.034 0.000 0.852 44 F HN 0.481 nan 8.300 nan 0.000 0.521 45 I N 7.342 127.788 120.570 -0.205 0.000 2.396 45 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 45 I C 0.297 176.364 176.117 -0.084 0.000 1.056 45 I CA -0.525 60.746 61.300 -0.048 0.000 1.365 45 I CB 0.563 38.627 38.000 0.108 0.000 1.407 45 I HN 0.443 nan 8.210 nan 0.000 0.509 46 K N 5.754 126.180 120.400 0.044 0.000 2.368 46 K HA 0.188 4.507 4.320 -0.001 0.000 0.282 46 K C -0.247 176.410 176.600 0.094 0.000 1.035 46 K CA 0.176 56.544 56.287 0.134 0.000 0.973 46 K CB 0.999 33.597 32.500 0.163 0.000 0.957 46 K HN 0.456 nan 8.250 nan 0.000 0.474 47 F N -0.081 119.856 119.950 -0.021 0.000 2.729 47 F HA 0.034 4.561 4.527 -0.001 0.000 0.304 47 F C 0.690 176.513 175.800 0.039 0.000 1.008 47 F CA 0.024 58.025 58.000 0.001 0.000 1.188 47 F CB 0.984 39.974 39.000 -0.017 0.000 0.980 47 F HN 0.588 nan 8.300 nan 0.000 0.627 48 T N -1.595 113.102 114.554 0.238 0.000 2.853 48 T HA 0.805 5.154 4.350 -0.001 0.000 0.311 48 T C -0.992 173.805 174.700 0.162 0.000 1.307 48 T CA -0.776 61.423 62.100 0.164 0.000 1.019 48 T CB 1.699 70.670 68.868 0.171 0.000 1.264 48 T HN 0.117 nan 8.240 nan 0.000 0.497 49 A N 1.453 124.361 122.820 0.147 0.000 2.325 49 A HA 0.897 5.216 4.320 -0.001 0.000 0.333 49 A C -0.575 177.104 177.584 0.159 0.000 1.155 49 A CA -1.005 51.129 52.037 0.161 0.000 0.814 49 A CB 0.551 19.702 19.000 0.252 0.000 1.206 49 A HN 0.898 nan 8.150 nan 0.000 0.482 50 I N 1.005 121.593 120.570 0.031 0.000 2.582 50 I HA 0.611 4.781 4.170 -0.001 0.000 0.292 50 I C 0.302 176.258 176.117 -0.269 0.000 1.066 50 I CA -0.577 60.723 61.300 -0.000 0.000 1.053 50 I CB 2.668 40.687 38.000 0.030 0.000 1.241 50 I HN 0.763 nan 8.210 nan 0.000 0.421 51 G N 4.431 113.136 108.800 -0.159 0.000 2.662 51 G HA2 0.634 4.593 3.960 -0.001 0.000 0.302 51 G HA3 0.634 4.593 3.960 -0.001 0.000 0.302 51 G C -1.481 173.408 174.900 -0.017 0.000 1.389 51 G CA -0.394 44.528 45.100 -0.297 0.000 0.998 51 G HN 0.291 nan 8.290 nan 0.000 0.502 52 V N 2.351 122.172 119.914 -0.155 0.000 2.357 52 V HA 0.427 4.547 4.120 -0.001 0.000 0.284 52 V C -1.022 174.946 176.094 -0.210 0.000 1.018 52 V CA -0.769 61.489 62.300 -0.070 0.000 0.841 52 V CB 0.631 32.417 31.823 -0.062 0.000 0.991 52 V HN 0.646 nan 8.190 nan 0.000 0.437 53 Y N 4.647 124.916 120.300 -0.051 0.000 2.387 53 Y HA 0.699 5.248 4.550 -0.001 0.000 0.336 53 Y C 0.062 175.866 175.900 -0.159 0.000 1.067 53 Y CA -0.776 57.249 58.100 -0.125 0.000 1.114 53 Y CB 1.765 40.156 38.460 -0.114 0.000 1.208 53 Y HN 0.420 nan 8.280 nan 0.000 0.458 54 L N 2.339 123.381 121.223 -0.302 0.000 2.341 54 L HA 0.410 4.749 4.340 -0.001 0.000 0.278 54 L C 0.014 176.732 176.870 -0.253 0.000 1.005 54 L CA -0.997 53.659 54.840 -0.305 0.000 0.818 54 L CB 1.883 43.580 42.059 -0.603 0.000 1.259 54 L HN 0.628 nan 8.230 nan 0.000 0.418 55 E N 1.376 121.654 120.200 0.129 0.000 2.459 55 E HA -0.132 4.217 4.350 -0.001 0.000 0.264 55 E C 0.260 176.875 176.600 0.026 0.000 1.055 55 E CA -0.069 56.325 56.400 -0.011 0.000 0.957 55 E CB 0.935 30.657 29.700 0.036 0.000 0.952 55 E HN 0.715 nan 8.360 nan 0.000 0.448 56 D N 3.833 124.277 120.400 0.073 0.000 2.123 56 D HA -0.265 4.375 4.640 -0.001 0.000 0.196 56 D C 1.780 178.157 176.300 0.128 0.000 0.992 56 D CA 1.937 56.070 54.000 0.221 0.000 0.833 56 D CB -0.753 40.112 40.800 0.107 0.000 0.954 56 D HN 0.643 nan 8.370 nan 0.000 0.455 57 I N -2.670 117.929 120.570 0.048 0.000 3.083 57 I HA 0.081 4.250 4.170 -0.001 0.000 0.273 57 I C 2.097 178.195 176.117 -0.032 0.000 1.297 57 I CA 0.748 62.068 61.300 0.033 0.000 1.452 57 I CB -0.473 37.566 38.000 0.066 0.000 1.078 57 I HN 0.001 nan 8.210 nan 0.000 0.484 58 A N 1.579 124.268 122.820 -0.219 0.000 1.972 58 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 58 A C 2.376 179.812 177.584 -0.246 0.000 1.169 58 A CA 1.924 53.501 52.037 -0.767 0.000 0.635 58 A CB -0.904 17.308 19.000 -1.314 0.000 0.810 58 A HN 0.373 nan 8.150 nan 0.000 0.446 59 V N -0.111 119.776 119.914 -0.045 0.000 2.255 59 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 59 V C 3.061 179.163 176.094 0.013 0.000 1.051 59 V CA 2.096 64.381 62.300 -0.025 0.000 1.018 59 V CB -1.332 30.429 31.823 -0.103 0.000 0.641 59 V HN 0.612 nan 8.190 nan 0.000 0.445 60 A N -0.796 122.032 122.820 0.014 0.000 1.933 60 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 60 A C 2.551 180.179 177.584 0.074 0.000 1.175 60 A CA 2.235 54.294 52.037 0.037 0.000 0.628 60 A CB -0.715 18.305 19.000 0.033 0.000 0.814 60 A HN 0.492 nan 8.150 nan 0.000 0.444 61 S N -0.631 115.131 115.700 0.103 0.000 2.368 61 S HA -0.035 4.435 4.470 -0.001 0.000 0.224 61 S C 1.835 176.565 174.600 0.216 0.000 1.029 61 S CA 1.347 59.657 58.200 0.184 0.000 0.988 61 S CB -0.381 63.016 63.200 0.329 0.000 0.838 61 S HN 0.495 nan 8.310 nan 0.000 0.462 62 L N 0.923 122.282 121.223 0.226 0.000 2.270 62 L HA 0.167 4.507 4.340 -0.001 0.000 0.210 62 L C 2.818 179.878 176.870 0.317 0.000 1.104 62 L CA 0.753 55.812 54.840 0.367 0.000 0.804 62 L CB -0.547 41.733 42.059 0.368 0.000 0.937 62 L HN 0.365 nan 8.230 nan 0.000 0.450 63 A N 0.551 123.472 122.820 0.169 0.000 1.972 63 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 63 A C 2.590 180.200 177.584 0.044 0.000 1.169 63 A CA 1.572 53.671 52.037 0.103 0.000 0.635 63 A CB -0.578 18.453 19.000 0.052 0.000 0.810 63 A HN 0.375 nan 8.150 nan 0.000 0.446 64 A N -0.419 122.420 122.820 0.032 0.000 1.927 64 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 64 A C 2.083 179.587 177.584 -0.132 0.000 1.185 64 A CA 2.177 54.198 52.037 -0.027 0.000 0.639 64 A CB -0.315 18.686 19.000 0.000 0.000 0.820 64 A HN 0.580 nan 8.150 nan 0.000 0.451 65 K N -3.691 116.556 120.400 -0.255 0.000 2.425 65 K HA 0.116 4.436 4.320 -0.001 0.000 0.201 65 K C 0.761 176.858 176.600 -0.838 0.000 1.128 65 K CA 0.261 56.158 56.287 -0.650 0.000 1.000 65 K CB 0.346 32.235 32.500 -1.018 0.000 0.961 65 K HN 0.674 nan 8.250 nan 0.000 0.555 66 W N 1.996 123.319 121.300 0.038 0.000 2.870 66 W HA 0.264 4.924 4.660 -0.000 0.000 0.358 66 W C 0.232 176.718 176.519 -0.054 0.000 1.043 66 W CA -0.788 56.545 57.345 -0.020 0.000 1.692 66 W CB 0.547 30.007 29.460 -0.000 0.000 1.100 66 W HN -0.214 nan 8.180 nan 0.000 0.557 67 K N 0.884 121.342 120.400 0.096 0.000 2.485 67 K HA 0.294 4.614 4.320 -0.001 0.000 0.277 67 K C 1.405 178.017 176.600 0.020 0.000 0.990 67 K CA 1.590 57.905 56.287 0.047 0.000 0.994 67 K CB 0.462 32.971 32.500 0.016 0.000 0.906 67 K HN 0.186 nan 8.250 nan 0.000 0.488 68 G N 2.514 111.319 108.800 0.008 0.000 2.284 68 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.247 68 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.247 68 G C -0.296 174.603 174.900 -0.003 0.000 1.012 68 G CA 0.109 45.208 45.100 -0.003 0.000 0.618 68 G HN 0.550 nan 8.290 nan 0.000 0.521 69 K N 1.936 122.342 120.400 0.011 0.000 2.350 69 K HA 0.468 4.787 4.320 -0.001 0.000 0.279 69 K C 1.021 177.591 176.600 -0.051 0.000 1.027 69 K CA 0.513 56.800 56.287 -0.000 0.000 0.969 69 K CB 1.363 33.895 32.500 0.053 0.000 0.954 69 K HN 0.678 nan 8.250 nan 0.000 0.474 70 S N 0.774 116.443 115.700 -0.052 0.000 2.632 70 S HA 0.118 4.587 4.470 -0.001 0.000 0.267 70 S C 1.223 175.763 174.600 -0.100 0.000 1.276 70 S CA -0.482 57.681 58.200 -0.061 0.000 0.998 70 S CB 1.243 64.420 63.200 -0.038 0.000 0.953 70 S HN 0.446 nan 8.310 nan 0.000 0.547 71 S N 1.348 116.999 115.700 -0.083 0.000 2.368 71 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 71 S C 1.724 176.282 174.600 -0.069 0.000 1.030 71 S CA 1.782 59.930 58.200 -0.088 0.000 0.999 71 S CB -0.673 62.500 63.200 -0.045 0.000 0.844 71 S HN 0.854 nan 8.310 nan 0.000 0.459 72 E N 1.317 121.492 120.200 -0.043 0.000 2.110 72 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 72 E C 2.002 178.586 176.600 -0.026 0.000 0.988 72 E CA 0.981 57.367 56.400 -0.023 0.000 0.804 72 E CB -0.156 29.536 29.700 -0.015 0.000 0.745 72 E HN 0.601 nan 8.360 nan 0.000 0.458 73 E N 0.533 120.707 120.200 -0.043 0.000 2.046 73 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 73 E C 1.979 178.532 176.600 -0.078 0.000 0.982 73 E CA 0.564 56.943 56.400 -0.034 0.000 0.800 73 E CB -0.031 29.657 29.700 -0.020 0.000 0.756 73 E HN 0.201 nan 8.360 nan 0.000 0.449 74 L N 0.757 121.857 121.223 -0.205 0.000 2.043 74 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 74 L C 2.695 179.465 176.870 -0.167 0.000 1.075 74 L CA 0.655 55.215 54.840 -0.465 0.000 0.752 74 L CB -0.438 41.096 42.059 -0.874 0.000 0.891 74 L HN 0.289 nan 8.230 nan 0.000 0.432 75 L N 0.600 121.825 121.223 0.002 0.000 2.127 75 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 75 L C 2.070 179.064 176.870 0.207 0.000 1.089 75 L CA 1.795 56.754 54.840 0.199 0.000 0.757 75 L CB -0.417 41.702 42.059 0.100 0.000 0.899 75 L HN 0.407 nan 8.230 nan 0.000 0.434 76 E N -2.263 118.000 120.200 0.104 0.000 2.437 76 E HA 0.139 4.488 4.350 -0.001 0.000 0.195 76 E C -0.351 176.311 176.600 0.102 0.000 1.029 76 E CA -0.019 56.434 56.400 0.088 0.000 0.948 76 E CB -0.221 29.508 29.700 0.047 0.000 1.082 76 E HN 0.224 nan 8.360 nan 0.000 0.456 77 T N 1.585 116.217 114.554 0.130 0.000 2.963 77 T HA 0.263 4.612 4.350 -0.001 0.000 0.343 77 T C 1.008 175.810 174.700 0.169 0.000 1.146 77 T CA -0.514 61.655 62.100 0.114 0.000 1.016 77 T CB 0.718 69.612 68.868 0.042 0.000 1.046 77 T HN 0.159 nan 8.240 nan 0.000 0.496 78 L N 1.381 122.708 121.223 0.175 0.000 2.129 78 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 78 L C 2.416 179.376 176.870 0.150 0.000 1.087 78 L CA 1.356 56.304 54.840 0.181 0.000 0.757 78 L CB -0.277 41.834 42.059 0.087 0.000 0.896 78 L HN 0.531 nan 8.230 nan 0.000 0.434 79 D N -0.197 120.301 120.400 0.163 0.000 2.178 79 D HA -0.246 4.393 4.640 -0.001 0.000 0.201 79 D C 1.997 178.393 176.300 0.160 0.000 0.980 79 D CA 0.873 55.008 54.000 0.225 0.000 0.842 79 D CB -0.029 40.994 40.800 0.372 0.000 0.948 79 D HN 0.309 nan 8.370 nan 0.000 0.472 80 F N -0.406 119.288 119.950 -0.427 0.000 2.075 80 F HA -0.232 4.295 4.527 -0.001 0.000 0.297 80 F C 1.678 177.090 175.800 -0.647 0.000 1.113 80 F CA 1.346 58.665 58.000 -1.134 0.000 1.218 80 F CB -0.322 37.690 39.000 -1.647 0.000 0.984 80 F HN -0.014 nan 8.300 nan 0.000 0.472 81 Y N 0.507 120.548 120.300 -0.431 0.000 2.333 81 Y HA -0.128 4.421 4.550 -0.001 0.000 0.290 81 Y C 2.495 178.248 175.900 -0.245 0.000 1.144 81 Y CA 1.266 59.122 58.100 -0.407 0.000 1.228 81 Y CB -0.498 37.830 38.460 -0.219 0.000 0.985 81 Y HN -0.031 nan 8.280 nan 0.000 0.542 82 R N -0.021 120.465 120.500 -0.024 0.000 2.115 82 R HA -0.145 4.195 4.340 -0.001 0.000 0.230 82 R C 1.326 177.619 176.300 -0.012 0.000 1.111 82 R CA 1.448 57.551 56.100 0.005 0.000 0.976 82 R CB -0.284 30.049 30.300 0.054 0.000 0.870 82 R HN 0.391 nan 8.270 nan 0.000 0.445 83 D N 0.720 121.115 120.400 -0.009 0.000 2.149 83 D HA -0.061 4.579 4.640 -0.001 0.000 0.201 83 D C 1.931 178.241 176.300 0.017 0.000 0.972 83 D CA 0.898 54.935 54.000 0.063 0.000 0.835 83 D CB -0.004 40.953 40.800 0.263 0.000 0.966 83 D HN 0.198 nan 8.370 nan 0.000 0.476 84 I N 0.654 121.150 120.570 -0.123 0.000 2.315 84 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 84 I C 2.314 178.430 176.117 -0.002 0.000 1.117 84 I CA 0.667 61.965 61.300 -0.004 0.000 1.404 84 I CB -0.014 37.845 38.000 -0.235 0.000 1.071 84 I HN -0.056 nan 8.210 nan 0.000 0.419 85 I N -0.211 120.321 120.570 -0.064 0.000 2.286 85 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 85 I C 1.661 177.707 176.117 -0.118 0.000 1.104 85 I CA 1.260 62.518 61.300 -0.070 0.000 1.397 85 I CB -0.104 37.859 38.000 -0.060 0.000 1.072 85 I HN 0.070 nan 8.210 nan 0.000 0.417 86 S N 0.203 115.824 115.700 -0.131 0.000 2.593 86 S HA 0.263 4.733 4.470 -0.001 0.000 0.236 86 S C 0.788 175.234 174.600 -0.257 0.000 0.991 86 S CA -0.281 57.828 58.200 -0.153 0.000 0.963 86 S CB 0.384 63.545 63.200 -0.065 0.000 0.865 86 S HN 0.430 nan 8.310 nan 0.000 0.488 87 G N 3.428 111.951 108.800 -0.461 0.000 2.614 87 G HA2 0.247 4.206 3.960 -0.001 0.000 0.239 87 G HA3 0.247 4.206 3.960 -0.001 0.000 0.239 87 G C -2.249 172.147 174.900 -0.840 0.000 1.240 87 G CA -1.008 43.694 45.100 -0.663 0.000 0.842 87 G HN 0.089 nan 8.290 nan 0.000 0.584 88 P HA 0.182 nan 4.420 nan 0.000 0.232 88 P C -1.064 176.249 177.300 0.022 0.000 1.738 88 P CA 0.116 63.139 63.100 -0.128 0.000 0.948 88 P CB -0.912 30.808 31.700 0.033 0.000 1.943 89 F N -2.903 117.083 119.950 0.059 0.000 2.693 89 F HA 0.560 5.086 4.527 -0.001 0.000 0.309 89 F C -0.450 175.399 175.800 0.082 0.000 1.129 89 F CA -2.006 56.033 58.000 0.065 0.000 0.948 89 F CB 0.913 39.958 39.000 0.074 0.000 1.315 89 F HN -0.230 nan 8.300 nan 0.000 0.447 90 E N 1.390 121.797 120.200 0.345 0.000 2.383 90 E HA 0.440 4.790 4.350 -0.001 0.000 0.264 90 E C -1.275 175.578 176.600 0.422 0.000 1.050 90 E CA -0.442 56.146 56.400 0.314 0.000 0.896 90 E CB 0.879 30.781 29.700 0.337 0.000 0.982 90 E HN 0.584 nan 8.360 nan 0.000 0.424 91 K N 2.343 122.914 120.400 0.285 0.000 2.328 91 K HA 0.538 4.857 4.320 -0.001 0.000 0.246 91 K C -1.417 175.257 176.600 0.124 0.000 0.955 91 K CA -0.789 55.635 56.287 0.228 0.000 0.817 91 K CB 1.684 34.282 32.500 0.163 0.000 1.208 91 K HN 0.231 nan 8.250 nan 0.000 0.432 92 L N 2.751 123.999 121.223 0.042 0.000 2.446 92 L HA 0.530 4.870 4.340 -0.001 0.000 0.268 92 L C -1.825 175.145 176.870 0.166 0.000 0.975 92 L CA -0.526 54.305 54.840 -0.014 0.000 0.848 92 L CB 1.065 42.852 42.059 -0.454 0.000 1.225 92 L HN 0.559 nan 8.230 nan 0.000 0.410 93 I N 4.926 125.642 120.570 0.242 0.000 2.359 93 I HA 0.552 4.721 4.170 -0.001 0.000 0.294 93 I C 0.016 176.304 176.117 0.285 0.000 0.987 93 I CA -0.206 61.263 61.300 0.283 0.000 1.225 93 I CB 1.283 39.464 38.000 0.301 0.000 1.366 93 I HN 0.479 nan 8.210 nan 0.000 0.466 94 R N 4.632 125.268 120.500 0.227 0.000 2.439 94 R HA 0.671 5.011 4.340 -0.001 0.000 0.310 94 R C -0.691 175.623 176.300 0.023 0.000 0.955 94 R CA -0.538 55.520 56.100 -0.069 0.000 0.853 94 R CB 1.641 31.859 30.300 -0.137 0.000 1.171 94 R HN 0.844 nan 8.270 nan 0.000 0.449 95 G N 1.610 110.334 108.800 -0.125 0.000 2.372 95 G HA2 0.436 4.396 3.960 -0.001 0.000 0.323 95 G HA3 0.436 4.396 3.960 -0.001 0.000 0.323 95 G C -1.042 173.751 174.900 -0.179 0.000 1.152 95 G CA -0.232 44.842 45.100 -0.042 0.000 0.906 95 G HN 0.486 nan 8.290 nan 0.000 0.460 96 S N 0.855 116.523 115.700 -0.054 0.000 2.532 96 S HA 0.476 4.945 4.470 -0.001 0.000 0.299 96 S C -0.336 174.243 174.600 -0.034 0.000 1.105 96 S CA -0.748 57.407 58.200 -0.075 0.000 1.018 96 S CB 1.762 64.941 63.200 -0.035 0.000 1.021 96 S HN 0.462 nan 8.310 nan 0.000 0.483 97 K N 2.008 122.374 120.400 -0.055 0.000 2.298 97 K HA 0.406 4.725 4.320 -0.001 0.000 0.280 97 K C 0.613 177.218 176.600 0.008 0.000 1.032 97 K CA -0.042 56.237 56.287 -0.012 0.000 0.958 97 K CB 0.292 32.796 32.500 0.006 0.000 0.978 97 K HN 0.516 nan 8.250 nan 0.000 0.472 98 I N 1.216 121.787 120.570 0.002 0.000 3.339 98 I HA 0.070 4.240 4.170 -0.001 0.000 0.285 98 I C 0.325 176.385 176.117 -0.096 0.000 1.201 98 I CA 0.273 61.555 61.300 -0.029 0.000 1.434 98 I CB 0.348 38.336 38.000 -0.019 0.000 1.152 98 I HN 0.306 nan 8.210 nan 0.000 0.443 99 R N 1.281 121.690 120.500 -0.152 0.000 2.686 99 R HA 0.322 4.662 4.340 -0.001 0.000 0.286 99 R C -0.441 175.820 176.300 -0.066 0.000 0.969 99 R CA -0.707 55.263 56.100 -0.217 0.000 0.898 99 R CB 2.177 32.122 30.300 -0.591 0.000 1.183 99 R HN -0.006 nan 8.270 nan 0.000 0.456 100 E N 3.015 123.202 120.200 -0.023 0.000 2.414 100 E HA 0.106 4.456 4.350 -0.001 0.000 0.263 100 E C -1.079 175.596 176.600 0.125 0.000 1.000 100 E CA 0.247 56.683 56.400 0.059 0.000 0.914 100 E CB 0.523 30.247 29.700 0.040 0.000 0.948 100 E HN 0.328 nan 8.360 nan 0.000 0.444 101 L N 3.480 124.827 121.223 0.205 0.000 2.482 101 L HA 0.275 4.615 4.340 -0.001 0.000 0.263 101 L C -0.118 176.938 176.870 0.311 0.000 0.957 101 L CA -0.961 54.039 54.840 0.267 0.000 0.836 101 L CB 2.133 44.390 42.059 0.330 0.000 1.324 101 L HN 0.687 nan 8.230 nan 0.000 0.406 102 S N 0.739 116.582 115.700 0.238 0.000 2.617 102 S HA 0.308 4.778 4.470 -0.001 0.000 0.259 102 S C 1.169 175.977 174.600 0.346 0.000 1.301 102 S CA 0.109 58.427 58.200 0.197 0.000 0.984 102 S CB 1.388 64.657 63.200 0.115 0.000 0.954 102 S HN 0.792 nan 8.310 nan 0.000 0.572 103 G N 1.024 109.978 108.800 0.256 0.000 2.453 103 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.215 103 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.215 103 G C -1.046 174.099 174.900 0.409 0.000 1.201 103 G CA 0.785 46.164 45.100 0.465 0.000 0.784 103 G HN 0.652 nan 8.290 nan 0.000 0.545 104 P HA -0.047 nan 4.420 nan 0.000 0.216 104 P C 1.609 178.971 177.300 0.104 0.000 1.150 104 P CA 1.396 64.584 63.100 0.148 0.000 0.843 104 P CB 0.023 31.786 31.700 0.104 0.000 0.787 105 E N -1.763 118.519 120.200 0.137 0.000 2.031 105 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 105 E C 2.048 178.694 176.600 0.077 0.000 0.994 105 E CA 1.164 57.625 56.400 0.102 0.000 0.800 105 E CB -0.712 29.073 29.700 0.142 0.000 0.752 105 E HN 0.301 nan 8.360 nan 0.000 0.447 106 Y N 1.465 121.798 120.300 0.055 0.000 2.145 106 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 106 Y C 2.457 178.292 175.900 -0.109 0.000 1.145 106 Y CA 1.824 59.912 58.100 -0.020 0.000 1.148 106 Y CB -0.438 37.996 38.460 -0.042 0.000 0.981 106 Y HN 0.039 nan 8.280 nan 0.000 0.507 107 S N 0.573 116.077 115.700 -0.326 0.000 2.474 107 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 107 S C 2.126 176.535 174.600 -0.320 0.000 0.997 107 S CA 0.768 58.637 58.200 -0.552 0.000 0.949 107 S CB -0.612 62.221 63.200 -0.613 0.000 0.766 107 S HN 0.597 nan 8.310 nan 0.000 0.517 108 R N 1.717 122.092 120.500 -0.208 0.000 2.103 108 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 108 R C 2.346 178.531 176.300 -0.192 0.000 1.132 108 R CA 2.003 58.014 56.100 -0.149 0.000 0.925 108 R CB -0.384 29.852 30.300 -0.107 0.000 0.842 108 R HN 0.371 nan 8.270 nan 0.000 0.430 109 K N 0.121 120.378 120.400 -0.237 0.000 2.057 109 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 109 K C 1.910 178.364 176.600 -0.245 0.000 1.049 109 K CA 1.695 57.846 56.287 -0.227 0.000 0.931 109 K CB -0.464 31.894 32.500 -0.237 0.000 0.714 109 K HN 0.136 nan 8.250 nan 0.000 0.440 110 V N 1.005 120.723 119.914 -0.325 0.000 2.252 110 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 110 V C 2.397 178.332 176.094 -0.265 0.000 1.056 110 V CA 2.380 64.507 62.300 -0.288 0.000 1.022 110 V CB -0.473 31.162 31.823 -0.313 0.000 0.641 110 V HN 0.378 nan 8.190 nan 0.000 0.445 111 M N -0.904 118.535 119.600 -0.267 0.000 2.229 111 M HA -0.187 4.292 4.480 -0.001 0.000 0.264 111 M C 2.172 178.332 176.300 -0.233 0.000 1.063 111 M CA 1.641 56.757 55.300 -0.306 0.000 1.114 111 M CB -0.446 32.029 32.600 -0.210 0.000 1.387 111 M HN 0.382 nan 8.290 nan 0.000 0.420 112 E N 0.565 120.649 120.200 -0.193 0.000 2.031 112 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 112 E C 1.721 178.219 176.600 -0.170 0.000 0.994 112 E CA 1.297 57.597 56.400 -0.167 0.000 0.800 112 E CB 0.018 29.630 29.700 -0.146 0.000 0.752 112 E HN 0.454 nan 8.360 nan 0.000 0.447 113 N N 0.135 118.736 118.700 -0.164 0.000 2.223 113 N HA -0.147 4.592 4.740 -0.001 0.000 0.185 113 N C 1.792 177.229 175.510 -0.122 0.000 1.016 113 N CA 0.947 53.916 53.050 -0.134 0.000 0.863 113 N CB -0.616 37.790 38.487 -0.134 0.000 0.983 113 N HN 0.235 nan 8.380 nan 0.000 0.429 114 C N -0.036 119.162 119.300 -0.171 0.000 2.453 114 C HA 0.028 4.487 4.460 -0.001 0.000 0.277 114 C C 2.849 177.752 174.990 -0.144 0.000 1.262 114 C CA 0.200 59.129 59.018 -0.149 0.000 1.718 114 C CB -0.838 26.743 27.740 -0.265 0.000 2.031 114 C HN 0.220 nan 8.230 nan 0.000 0.480 115 V N 1.496 121.263 119.914 -0.245 0.000 2.343 115 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 115 V C 2.712 178.562 176.094 -0.407 0.000 1.051 115 V CA 2.184 64.219 62.300 -0.442 0.000 1.036 115 V CB -1.320 30.230 31.823 -0.454 0.000 0.654 115 V HN 0.594 nan 8.190 nan 0.000 0.451 116 A N -0.112 122.558 122.820 -0.249 0.000 1.908 116 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 116 A C 2.132 179.627 177.584 -0.148 0.000 1.181 116 A CA 2.474 54.395 52.037 -0.193 0.000 0.627 116 A CB -0.852 18.066 19.000 -0.138 0.000 0.818 116 A HN 0.789 nan 8.150 nan 0.000 0.445 117 H N -0.097 118.881 119.070 -0.155 0.000 2.326 117 H HA 0.004 4.560 4.556 -0.001 0.000 0.301 117 H C 1.686 176.967 175.328 -0.078 0.000 1.081 117 H CA 1.948 57.941 56.048 -0.092 0.000 1.334 117 H CB -0.379 29.342 29.762 -0.069 0.000 1.385 117 H HN 0.338 nan 8.280 nan 0.000 0.504 118 L N 0.080 121.112 121.223 -0.318 0.000 2.131 118 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 118 L C 2.552 179.308 176.870 -0.189 0.000 1.092 118 L CA 1.516 56.204 54.840 -0.253 0.000 0.759 118 L CB -0.322 41.749 42.059 0.021 0.000 0.903 118 L HN 0.288 nan 8.230 nan 0.000 0.435 119 K N -0.701 119.554 120.400 -0.242 0.000 2.031 119 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 119 K C 2.417 178.934 176.600 -0.139 0.000 1.049 119 K CA 1.311 57.505 56.287 -0.155 0.000 0.939 119 K CB -0.184 32.188 32.500 -0.214 0.000 0.717 119 K HN 0.126 nan 8.250 nan 0.000 0.438 120 S N 1.166 116.756 115.700 -0.183 0.000 2.392 120 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 120 S C 1.892 176.413 174.600 -0.132 0.000 1.041 120 S CA 2.040 60.151 58.200 -0.150 0.000 1.100 120 S CB -0.444 62.669 63.200 -0.145 0.000 1.029 120 S HN 0.215 nan 8.310 nan 0.000 0.424 121 V N -0.344 119.440 119.914 -0.217 0.000 3.590 121 V HA 0.393 4.513 4.120 -0.001 0.000 0.272 121 V C 1.360 177.402 176.094 -0.087 0.000 1.233 121 V CA 0.511 62.726 62.300 -0.142 0.000 1.182 121 V CB -1.645 30.065 31.823 -0.188 0.000 0.901 121 V HN 0.909 nan 8.190 nan 0.000 0.485 122 G N 1.532 110.286 108.800 -0.076 0.000 2.323 122 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.292 122 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.292 122 G C 0.357 175.254 174.900 -0.006 0.000 1.040 122 G CA 0.796 45.879 45.100 -0.028 0.000 0.942 122 G HN 1.600 nan 8.290 nan 0.000 0.506 123 T N -3.650 110.905 114.554 0.001 0.000 3.624 123 T HA 0.455 4.804 4.350 -0.001 0.000 0.244 123 T C -0.350 174.411 174.700 0.101 0.000 1.063 123 T CA -0.647 61.470 62.100 0.028 0.000 1.252 123 T CB 0.422 69.297 68.868 0.011 0.000 1.021 123 T HN 0.636 nan 8.240 nan 0.000 0.590 124 Y N 1.595 121.865 120.300 -0.051 0.000 2.553 124 Y HA 0.642 5.191 4.550 -0.001 0.000 0.369 124 Y C 0.762 176.646 175.900 -0.028 0.000 0.964 124 Y CA -1.371 56.703 58.100 -0.043 0.000 1.156 124 Y CB 0.169 38.596 38.460 -0.055 0.000 1.218 124 Y HN 0.576 nan 8.280 nan 0.000 0.630 125 G N 0.763 109.451 108.800 -0.187 0.000 2.494 125 G HA2 0.023 3.982 3.960 -0.001 0.000 0.270 125 G HA3 0.023 3.982 3.960 -0.001 0.000 0.270 125 G C 0.529 175.253 174.900 -0.294 0.000 1.423 125 G CA -0.068 44.921 45.100 -0.184 0.000 1.055 125 G HN 0.342 nan 8.290 nan 0.000 0.536 126 D N 0.047 120.339 120.400 -0.180 0.000 2.078 126 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 126 D C 2.784 178.985 176.300 -0.165 0.000 0.990 126 D CA 1.744 55.644 54.000 -0.166 0.000 0.827 126 D CB -0.827 39.919 40.800 -0.090 0.000 0.975 126 D HN 0.346 nan 8.370 nan 0.000 0.451 127 A N 1.001 123.755 122.820 -0.109 0.000 1.971 127 A HA -0.281 4.038 4.320 -0.001 0.000 0.222 127 A C 2.089 179.622 177.584 -0.084 0.000 1.182 127 A CA 2.135 54.130 52.037 -0.070 0.000 0.649 127 A CB -0.622 18.354 19.000 -0.040 0.000 0.818 127 A HN 0.137 nan 8.150 nan 0.000 0.458 128 E N -0.392 119.715 120.200 -0.155 0.000 2.107 128 E HA 0.074 4.423 4.350 -0.001 0.000 0.191 128 E C 2.258 178.741 176.600 -0.195 0.000 0.982 128 E CA 1.209 57.524 56.400 -0.141 0.000 0.809 128 E CB -0.460 29.152 29.700 -0.146 0.000 0.756 128 E HN 0.601 nan 8.360 nan 0.000 0.459 129 A N 1.009 123.576 122.820 -0.422 0.000 1.898 129 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 129 A C 1.933 179.484 177.584 -0.055 0.000 1.181 129 A CA 1.469 53.331 52.037 -0.291 0.000 0.620 129 A CB -0.411 18.369 19.000 -0.366 0.000 0.819 129 A HN 0.204 nan 8.150 nan 0.000 0.442 130 E N 0.022 120.190 120.200 -0.053 0.000 2.077 130 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 130 E C 2.286 178.923 176.600 0.061 0.000 0.989 130 E CA 0.916 57.322 56.400 0.011 0.000 0.800 130 E CB -0.323 29.378 29.700 0.002 0.000 0.746 130 E HN 0.609 nan 8.360 nan 0.000 0.452 131 A N 1.442 124.298 122.820 0.059 0.000 1.902 131 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 131 A C 2.146 179.841 177.584 0.186 0.000 1.181 131 A CA 1.319 53.427 52.037 0.119 0.000 0.623 131 A CB -0.288 18.773 19.000 0.101 0.000 0.818 131 A HN 0.113 nan 8.150 nan 0.000 0.443 132 M N -0.922 118.763 119.600 0.141 0.000 2.374 132 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 132 M C 2.116 178.542 176.300 0.209 0.000 1.067 132 M CA 1.545 56.927 55.300 0.136 0.000 1.103 132 M CB -0.960 31.701 32.600 0.101 0.000 1.402 132 M HN 0.636 nan 8.290 nan 0.000 0.444 133 Q N 0.911 120.815 119.800 0.174 0.000 2.096 133 Q HA -0.090 4.249 4.340 -0.001 0.000 0.197 133 Q C 1.952 178.078 176.000 0.210 0.000 0.964 133 Q CA 1.692 57.595 55.803 0.167 0.000 0.838 133 Q CB -0.202 28.601 28.738 0.108 0.000 0.906 133 Q HN 0.447 nan 8.270 nan 0.000 0.444 134 K N -0.881 119.642 120.400 0.205 0.000 2.147 134 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 134 K C 1.927 178.703 176.600 0.293 0.000 1.049 134 K CA 1.189 57.597 56.287 0.203 0.000 0.936 134 K CB -0.355 32.244 32.500 0.166 0.000 0.722 134 K HN 0.319 nan 8.250 nan 0.000 0.446 135 F N 0.954 121.023 119.950 0.199 0.000 2.134 135 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 135 F C 2.025 178.056 175.800 0.386 0.000 1.097 135 F CA 1.457 59.637 58.000 0.299 0.000 1.264 135 F CB -0.194 38.964 39.000 0.263 0.000 1.001 135 F HN 0.090 nan 8.300 nan 0.000 0.479 136 A N 0.188 123.369 122.820 0.601 0.000 1.902 136 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 136 A C 2.087 179.874 177.584 0.339 0.000 1.181 136 A CA 1.680 53.986 52.037 0.448 0.000 0.623 136 A CB -0.742 18.427 19.000 0.282 0.000 0.818 136 A HN 0.426 nan 8.150 nan 0.000 0.443 137 E N 0.110 120.463 120.200 0.254 0.000 2.118 137 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 137 E C 2.283 178.972 176.600 0.150 0.000 0.992 137 E CA 1.288 57.790 56.400 0.170 0.000 0.804 137 E CB -0.662 29.117 29.700 0.132 0.000 0.741 137 E HN 0.591 nan 8.360 nan 0.000 0.458 138 A N 0.123 123.047 122.820 0.173 0.000 1.972 138 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 138 A C 1.879 179.439 177.584 -0.041 0.000 1.169 138 A CA 1.008 53.105 52.037 0.099 0.000 0.635 138 A CB -0.648 18.404 19.000 0.086 0.000 0.810 138 A HN 0.169 nan 8.150 nan 0.000 0.446 139 F N -0.237 119.727 119.950 0.023 0.000 2.743 139 F HA 0.103 4.630 4.527 -0.001 0.000 0.297 139 F C 2.117 177.860 175.800 -0.095 0.000 1.131 139 F CA 0.812 58.764 58.000 -0.079 0.000 1.426 139 F CB 0.082 39.156 39.000 0.123 0.000 1.116 139 F HN 0.104 nan 8.300 nan 0.000 0.583 140 K N 0.484 120.955 120.400 0.119 0.000 2.057 140 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 140 K C -0.672 175.910 176.600 -0.031 0.000 1.049 140 K CA 1.347 57.669 56.287 0.059 0.000 0.931 140 K CB -1.272 31.270 32.500 0.069 0.000 0.714 140 K HN 0.201 nan 8.250 nan 0.000 0.440 141 P HA 0.063 nan 4.420 nan 0.000 0.255 141 P C -0.383 176.788 177.300 -0.216 0.000 1.301 141 P CA 0.414 63.444 63.100 -0.117 0.000 0.817 141 P CB 0.279 31.926 31.700 -0.088 0.000 1.259 142 V N 0.779 120.496 119.914 -0.329 0.000 2.769 142 V HA 0.468 4.588 4.120 -0.001 0.000 0.312 142 V C -0.191 175.608 176.094 -0.492 0.000 1.058 142 V CA -0.688 61.282 62.300 -0.549 0.000 0.952 142 V CB 1.895 33.074 31.823 -1.074 0.000 1.019 142 V HN 0.026 nan 8.190 nan 0.000 0.445 143 N N 1.123 119.472 118.700 -0.584 0.000 2.310 143 N HA 0.544 5.284 4.740 -0.001 0.000 0.292 143 N C -1.681 173.531 175.510 -0.497 0.000 1.049 143 N CA -0.471 52.354 53.050 -0.375 0.000 0.849 143 N CB 1.410 39.797 38.487 -0.167 0.000 1.532 143 N HN 0.394 nan 8.380 nan 0.000 0.479 144 F N 3.400 123.327 119.950 -0.037 0.000 2.293 144 F HA 0.478 5.004 4.527 -0.001 0.000 0.370 144 F C -1.936 173.850 175.800 -0.023 0.000 1.090 144 F CA -1.878 56.097 58.000 -0.042 0.000 1.133 144 F CB 1.299 40.261 39.000 -0.062 0.000 1.360 144 F HN 0.291 nan 8.300 nan 0.000 0.489 145 P HA 0.106 nan 4.420 nan 0.000 0.273 145 P C -2.444 174.897 177.300 0.068 0.000 1.250 145 P CA -1.232 61.903 63.100 0.059 0.000 0.793 145 P CB 0.011 31.723 31.700 0.020 0.000 1.011 146 P HA -0.036 nan 4.420 nan 0.000 0.263 146 P C 0.760 178.073 177.300 0.020 0.000 1.195 146 P CA 1.178 64.289 63.100 0.017 0.000 0.762 146 P CB 0.042 31.738 31.700 -0.007 0.000 0.799 147 G N 2.017 110.828 108.800 0.019 0.000 2.254 147 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.225 147 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.225 147 G C 0.401 175.314 174.900 0.021 0.000 1.003 147 G CA 0.073 45.179 45.100 0.011 0.000 0.622 147 G HN 0.856 nan 8.290 nan 0.000 0.507 148 A N 0.094 122.952 122.820 0.063 0.000 2.406 148 A HA 0.723 5.043 4.320 -0.001 0.000 0.243 148 A C 0.627 178.264 177.584 0.087 0.000 1.082 148 A CA 1.386 53.494 52.037 0.119 0.000 0.786 148 A CB 0.473 19.602 19.000 0.214 0.000 1.029 148 A HN 1.276 nan 8.150 nan 0.000 0.495 149 S N -1.145 114.609 115.700 0.090 0.000 2.595 149 S HA 0.596 5.065 4.470 -0.001 0.000 0.281 149 S C -0.927 173.627 174.600 -0.077 0.000 1.117 149 S CA -0.511 57.614 58.200 -0.126 0.000 0.873 149 S CB 1.745 64.740 63.200 -0.340 0.000 1.108 149 S HN 1.327 nan 8.310 nan 0.000 0.477 150 V N 2.359 122.068 119.914 -0.342 0.000 2.555 150 V HA 0.740 4.859 4.120 -0.001 0.000 0.302 150 V C -1.998 173.760 176.094 -0.559 0.000 1.038 150 V CA -0.640 61.503 62.300 -0.262 0.000 0.887 150 V CB 1.073 32.709 31.823 -0.311 0.000 0.991 150 V HN 0.769 nan 8.190 nan 0.000 0.434 151 F N 6.355 126.088 119.950 -0.361 0.000 2.449 151 F HA 0.577 5.104 4.527 -0.001 0.000 0.342 151 F C -0.671 174.927 175.800 -0.337 0.000 1.127 151 F CA -0.445 57.390 58.000 -0.275 0.000 0.975 151 F CB 1.644 40.509 39.000 -0.225 0.000 1.146 151 F HN 0.442 nan 8.300 nan 0.000 0.444 152 Y N 2.919 123.312 120.300 0.155 0.000 2.385 152 Y HA 0.411 4.961 4.550 -0.001 0.000 0.341 152 Y C 0.324 176.285 175.900 0.101 0.000 0.965 152 Y CA -0.728 57.451 58.100 0.130 0.000 1.180 152 Y CB 1.080 39.642 38.460 0.170 0.000 1.139 152 Y HN 0.408 nan 8.280 nan 0.000 0.502 153 R N 3.771 124.387 120.500 0.192 0.000 2.215 153 R HA 0.198 4.537 4.340 -0.001 0.000 0.337 153 R C -0.768 175.616 176.300 0.140 0.000 1.010 153 R CA -0.476 55.698 56.100 0.122 0.000 0.871 153 R CB 0.683 31.016 30.300 0.054 0.000 1.134 153 R HN 0.728 nan 8.270 nan 0.000 0.477 154 Q N 3.286 123.170 119.800 0.141 0.000 2.377 154 Q HA 0.110 4.449 4.340 -0.001 0.000 0.249 154 Q C -0.926 175.135 176.000 0.101 0.000 1.005 154 Q CA -0.153 55.720 55.803 0.116 0.000 0.912 154 Q CB 1.277 30.070 28.738 0.093 0.000 1.223 154 Q HN 0.550 nan 8.270 nan 0.000 0.459 155 S N 4.617 120.369 115.700 0.087 0.000 2.545 155 S HA 0.321 4.791 4.470 -0.001 0.000 0.275 155 S C -1.554 173.070 174.600 0.040 0.000 1.299 155 S CA -1.442 56.803 58.200 0.074 0.000 1.048 155 S CB 0.898 64.138 63.200 0.066 0.000 0.938 155 S HN 0.625 nan 8.310 nan 0.000 0.496 156 P HA 0.042 nan 4.420 nan 0.000 0.234 156 P C -0.054 177.246 177.300 0.000 0.000 1.167 156 P CA 0.557 63.645 63.100 -0.019 0.000 0.763 156 P CB 0.049 31.727 31.700 -0.035 0.000 0.835 157 D N -0.037 120.375 120.400 0.020 0.000 2.328 157 D HA 0.158 4.797 4.640 -0.001 0.000 0.226 157 D C 1.468 177.783 176.300 0.026 0.000 1.066 157 D CA 0.609 54.622 54.000 0.023 0.000 0.861 157 D CB -0.547 40.270 40.800 0.028 0.000 0.912 157 D HN 0.177 nan 8.370 nan 0.000 0.521 158 G N 0.898 109.715 108.800 0.028 0.000 2.171 158 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.238 158 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.238 158 G C 0.136 175.066 174.900 0.051 0.000 1.039 158 G CA -0.224 44.898 45.100 0.037 0.000 0.759 158 G HN 0.352 nan 8.290 nan 0.000 0.501 159 I N -0.656 119.949 120.570 0.059 0.000 2.785 159 I HA 0.687 4.856 4.170 -0.001 0.000 0.302 159 I C -0.528 175.645 176.117 0.093 0.000 1.069 159 I CA -1.379 59.964 61.300 0.072 0.000 1.045 159 I CB 2.069 40.105 38.000 0.059 0.000 1.236 159 I HN 0.058 nan 8.210 nan 0.000 0.429 160 L N 3.882 125.176 121.223 0.118 0.000 2.372 160 L HA 0.757 5.096 4.340 -0.001 0.000 0.274 160 L C -0.330 176.617 176.870 0.127 0.000 0.988 160 L CA 0.071 55.005 54.840 0.156 0.000 0.833 160 L CB 1.493 43.693 42.059 0.235 0.000 1.236 160 L HN 0.616 nan 8.230 nan 0.000 0.410 161 G N 5.736 114.591 108.800 0.092 0.000 2.356 161 G HA2 0.606 4.565 3.960 -0.001 0.000 0.322 161 G HA3 0.606 4.565 3.960 -0.001 0.000 0.322 161 G C -1.202 173.677 174.900 -0.035 0.000 1.125 161 G CA -0.577 44.534 45.100 0.018 0.000 0.885 161 G HN 0.597 nan 8.290 nan 0.000 0.467 162 L N 1.474 122.600 121.223 -0.161 0.000 2.329 162 L HA 0.624 4.964 4.340 -0.001 0.000 0.279 162 L C -0.043 176.433 176.870 -0.656 0.000 1.014 162 L CA -0.616 53.984 54.840 -0.400 0.000 0.814 162 L CB 2.171 43.957 42.059 -0.455 0.000 1.257 162 L HN 0.430 nan 8.230 nan 0.000 0.424 163 S N 1.981 117.201 115.700 -0.801 0.000 2.541 163 S HA 0.731 5.200 4.470 -0.001 0.000 0.280 163 S C -1.061 173.045 174.600 -0.825 0.000 1.112 163 S CA -0.528 57.232 58.200 -0.733 0.000 0.925 163 S CB 1.597 64.616 63.200 -0.302 0.000 1.067 163 S HN 0.298 nan 8.310 nan 0.000 0.479 164 F N 1.161 121.101 119.950 -0.016 0.000 2.520 164 F HA 0.728 5.254 4.527 -0.001 0.000 0.322 164 F C 0.487 176.322 175.800 0.059 0.000 1.103 164 F CA -0.721 57.294 58.000 0.024 0.000 0.926 164 F CB 2.018 40.948 39.000 -0.117 0.000 1.154 164 F HN 0.482 nan 8.300 nan 0.000 0.453 165 S N 2.486 118.355 115.700 0.282 0.000 2.536 165 S HA 0.497 4.966 4.470 -0.001 0.000 0.287 165 S C -2.291 172.391 174.600 0.136 0.000 1.101 165 S CA -1.675 56.641 58.200 0.194 0.000 0.950 165 S CB 1.942 65.321 63.200 0.297 0.000 1.056 165 S HN 0.289 nan 8.310 nan 0.000 0.481 166 P HA 0.029 nan 4.420 nan 0.000 0.220 166 P C -0.304 177.023 177.300 0.046 0.000 1.148 166 P CA 1.159 64.284 63.100 0.041 0.000 0.803 166 P CB 0.051 31.760 31.700 0.016 0.000 0.782 167 D N -3.103 117.330 120.400 0.054 0.000 2.855 167 D HA 0.133 4.773 4.640 -0.001 0.000 0.231 167 D C 0.666 176.996 176.300 0.049 0.000 1.225 167 D CA -0.226 53.796 54.000 0.037 0.000 1.074 167 D CB -0.852 39.961 40.800 0.023 0.000 1.235 167 D HN -0.190 nan 8.370 nan 0.000 0.635 168 T N -2.782 111.789 114.554 0.028 0.000 3.122 168 T HA 0.247 4.597 4.350 -0.001 0.000 0.250 168 T C 0.485 175.276 174.700 0.151 0.000 1.067 168 T CA -0.079 62.039 62.100 0.029 0.000 0.966 168 T CB -0.856 67.963 68.868 -0.082 0.000 1.002 168 T HN 0.461 nan 8.240 nan 0.000 0.542 169 S N 1.198 116.971 115.700 0.122 0.000 2.585 169 S HA 0.594 5.064 4.470 -0.001 0.000 0.277 169 S C 0.099 174.680 174.600 -0.032 0.000 1.241 169 S CA -1.024 57.204 58.200 0.048 0.000 1.041 169 S CB 0.375 63.569 63.200 -0.011 0.000 0.987 169 S HN 0.396 nan 8.310 nan 0.000 0.512 170 I N 2.959 123.336 120.570 -0.322 0.000 2.598 170 I HA 0.175 4.345 4.170 -0.001 0.000 0.284 170 I C -2.015 173.849 176.117 -0.421 0.000 1.140 170 I CA -1.701 59.137 61.300 -0.771 0.000 1.420 170 I CB -0.023 37.556 38.000 -0.700 0.000 1.387 170 I HN 0.457 nan 8.210 nan 0.000 0.553 171 P HA -0.020 nan 4.420 nan 0.000 0.269 171 P C 0.559 177.742 177.300 -0.195 0.000 1.215 171 P CA -0.190 62.788 63.100 -0.202 0.000 0.780 171 P CB 0.626 32.230 31.700 -0.160 0.000 0.898 172 E N 1.892 122.015 120.200 -0.128 0.000 2.216 172 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 172 E C -0.158 176.383 176.600 -0.098 0.000 0.988 172 E CA 0.984 57.321 56.400 -0.105 0.000 0.834 172 E CB 0.201 29.857 29.700 -0.073 0.000 0.772 172 E HN 0.347 nan 8.360 nan 0.000 0.479 173 K N 0.478 120.819 120.400 -0.100 0.000 2.385 173 K HA 0.332 4.652 4.320 -0.001 0.000 0.248 173 K C -0.999 175.528 176.600 -0.121 0.000 0.955 173 K CA -0.688 55.544 56.287 -0.091 0.000 0.816 173 K CB 2.164 34.625 32.500 -0.064 0.000 1.250 173 K HN -0.026 nan 8.250 nan 0.000 0.434 174 E N 0.359 120.487 120.200 -0.119 0.000 2.242 174 E HA 0.242 4.591 4.350 -0.001 0.000 0.275 174 E C 0.268 176.782 176.600 -0.144 0.000 1.002 174 E CA -0.382 55.920 56.400 -0.164 0.000 0.841 174 E CB 1.670 31.285 29.700 -0.141 0.000 1.109 174 E HN 0.717 nan 8.360 nan 0.000 0.394 175 A N 2.265 124.956 122.820 -0.215 0.000 1.898 175 A HA 0.233 4.552 4.320 -0.001 0.000 0.214 175 A C 0.769 178.314 177.584 -0.065 0.000 1.183 175 A CA 1.410 53.383 52.037 -0.107 0.000 0.622 175 A CB 0.135 19.106 19.000 -0.048 0.000 0.824 175 A HN 0.559 nan 8.150 nan 0.000 0.444 176 A N -1.514 121.243 122.820 -0.105 0.000 2.572 176 A HA 0.678 4.997 4.320 -0.001 0.000 0.295 176 A C -1.383 176.184 177.584 -0.027 0.000 1.072 176 A CA -0.463 51.552 52.037 -0.036 0.000 0.691 176 A CB 0.829 19.831 19.000 0.003 0.000 1.291 176 A HN 0.280 nan 8.150 nan 0.000 0.404 177 L N 2.022 123.253 121.223 0.014 0.000 2.342 177 L HA 0.484 4.823 4.340 -0.001 0.000 0.276 177 L C -1.018 175.894 176.870 0.068 0.000 0.997 177 L CA -0.182 54.678 54.840 0.033 0.000 0.838 177 L CB 1.440 43.514 42.059 0.024 0.000 1.224 177 L HN 0.598 nan 8.230 nan 0.000 0.416 178 I N 3.508 124.140 120.570 0.104 0.000 2.291 178 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 178 I C 0.211 176.394 176.117 0.111 0.000 1.050 178 I CA -0.324 61.056 61.300 0.134 0.000 1.245 178 I CB 0.967 39.099 38.000 0.219 0.000 1.405 178 I HN 0.580 nan 8.210 nan 0.000 0.478 179 E N 6.915 127.165 120.200 0.085 0.000 1.861 179 E HA 0.191 4.540 4.350 -0.001 0.000 0.263 179 E C -0.538 176.100 176.600 0.064 0.000 1.137 179 E CA -0.208 56.232 56.400 0.067 0.000 0.944 179 E CB 0.291 30.021 29.700 0.049 0.000 1.092 179 E HN 0.448 nan 8.360 nan 0.000 0.420 180 N N 2.827 121.570 118.700 0.072 0.000 2.537 180 N HA 0.003 4.742 4.740 -0.001 0.000 0.281 180 N C 0.255 175.803 175.510 0.064 0.000 1.097 180 N CA -0.250 52.837 53.050 0.063 0.000 0.964 180 N CB 1.664 40.194 38.487 0.071 0.000 1.588 180 N HN 0.064 nan 8.380 nan 0.000 0.511 181 K N 3.397 123.826 120.400 0.049 0.000 2.009 181 K HA 0.046 4.366 4.320 -0.001 0.000 0.210 181 K C 1.770 178.403 176.600 0.055 0.000 1.049 181 K CA 2.333 58.647 56.287 0.045 0.000 0.929 181 K CB -0.489 32.031 32.500 0.033 0.000 0.714 181 K HN 0.598 nan 8.250 nan 0.000 0.440 182 A N -0.032 122.823 122.820 0.059 0.000 1.908 182 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 182 A C 2.347 179.989 177.584 0.097 0.000 1.181 182 A CA 2.044 54.127 52.037 0.078 0.000 0.627 182 A CB -0.805 18.238 19.000 0.072 0.000 0.818 182 A HN 0.148 nan 8.150 nan 0.000 0.445 183 V N 1.000 120.969 119.914 0.093 0.000 2.548 183 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 183 V C 2.924 179.079 176.094 0.103 0.000 1.055 183 V CA 2.094 64.452 62.300 0.097 0.000 1.065 183 V CB -0.948 30.941 31.823 0.111 0.000 0.681 183 V HN 0.829 nan 8.190 nan 0.000 0.462 184 S N 1.646 117.406 115.700 0.100 0.000 2.402 184 S HA -0.214 4.255 4.470 -0.001 0.000 0.233 184 S C 1.891 176.534 174.600 0.072 0.000 1.030 184 S CA 1.890 60.151 58.200 0.101 0.000 1.003 184 S CB -0.573 62.675 63.200 0.079 0.000 0.813 184 S HN 0.737 nan 8.310 nan 0.000 0.477 185 S N 0.715 116.441 115.700 0.043 0.000 2.524 185 S HA 0.606 5.075 4.470 -0.001 0.000 0.215 185 S C 1.862 176.433 174.600 -0.048 0.000 0.986 185 S CA 0.188 58.388 58.200 -0.000 0.000 0.911 185 S CB -0.141 63.055 63.200 -0.007 0.000 0.805 185 S HN 0.711 nan 8.310 nan 0.000 0.501 186 A N 2.480 125.289 122.820 -0.017 0.000 1.873 186 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 186 A C 2.289 179.770 177.584 -0.171 0.000 1.193 186 A CA 2.105 54.097 52.037 -0.075 0.000 0.629 186 A CB -1.382 17.625 19.000 0.012 0.000 0.826 186 A HN 0.418 nan 8.150 nan 0.000 0.447 187 V N -0.341 119.485 119.914 -0.146 0.000 2.252 187 V HA -0.277 3.842 4.120 -0.001 0.000 0.249 187 V C 2.509 178.475 176.094 -0.214 0.000 1.056 187 V CA 2.171 64.333 62.300 -0.230 0.000 1.022 187 V CB -0.923 30.675 31.823 -0.375 0.000 0.641 187 V HN 0.583 nan 8.190 nan 0.000 0.445 188 L N 0.300 121.428 121.223 -0.158 0.000 2.131 188 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 188 L C 2.375 179.153 176.870 -0.153 0.000 1.092 188 L CA 2.215 56.982 54.840 -0.121 0.000 0.759 188 L CB -0.773 41.247 42.059 -0.065 0.000 0.903 188 L HN 0.440 nan 8.230 nan 0.000 0.435 189 E N -0.662 119.410 120.200 -0.213 0.000 2.118 189 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 189 E C 2.050 178.484 176.600 -0.277 0.000 0.992 189 E CA 1.778 57.995 56.400 -0.305 0.000 0.804 189 E CB -0.340 29.001 29.700 -0.600 0.000 0.741 189 E HN 0.639 nan 8.360 nan 0.000 0.458 190 T N -2.390 112.016 114.554 -0.248 0.000 3.118 190 T HA 0.010 4.359 4.350 -0.001 0.000 0.260 190 T C 1.643 176.260 174.700 -0.137 0.000 1.139 190 T CA 0.830 62.825 62.100 -0.175 0.000 1.085 190 T CB -0.101 68.671 68.868 -0.160 0.000 0.934 190 T HN 0.127 nan 8.240 nan 0.000 0.518 191 M N 0.317 119.833 119.600 -0.140 0.000 2.615 191 M HA 0.436 4.915 4.480 -0.001 0.000 0.262 191 M C 1.697 177.918 176.300 -0.132 0.000 1.198 191 M CA 0.669 55.901 55.300 -0.115 0.000 1.165 191 M CB 0.446 32.990 32.600 -0.094 0.000 1.310 191 M HN 0.393 nan 8.290 nan 0.000 0.494 192 I N -3.586 116.894 120.570 -0.149 0.000 4.541 192 I HA 0.449 4.618 4.170 -0.001 0.000 0.337 192 I C 0.742 176.718 176.117 -0.235 0.000 1.338 192 I CA -0.622 60.556 61.300 -0.204 0.000 1.244 192 I CB -0.240 37.693 38.000 -0.113 0.000 1.417 192 I HN -0.024 nan 8.210 nan 0.000 0.501 193 G N 1.135 109.825 108.800 -0.184 0.000 2.683 193 G HA2 0.052 4.011 3.960 -0.001 0.000 0.260 193 G HA3 0.052 4.011 3.960 -0.001 0.000 0.260 193 G C 0.552 175.330 174.900 -0.204 0.000 1.238 193 G CA 0.089 45.086 45.100 -0.171 0.000 0.934 193 G HN 0.406 nan 8.290 nan 0.000 0.534 194 E N -0.872 119.194 120.200 -0.224 0.000 2.085 194 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 194 E C 0.858 177.252 176.600 -0.344 0.000 0.994 194 E CA 0.904 57.111 56.400 -0.320 0.000 0.801 194 E CB -0.052 29.380 29.700 -0.446 0.000 0.743 194 E HN 0.522 nan 8.360 nan 0.000 0.453 195 H N -0.702 118.337 119.070 -0.052 0.000 2.660 195 H HA 0.364 4.919 4.556 -0.001 0.000 0.310 195 H C -0.511 174.774 175.328 -0.072 0.000 1.080 195 H CA 0.364 56.382 56.048 -0.049 0.000 1.145 195 H CB 0.012 29.763 29.762 -0.018 0.000 1.432 195 H HN 0.061 nan 8.280 nan 0.000 0.542 196 A N 0.604 123.405 122.820 -0.032 0.000 2.276 196 A HA 0.391 4.710 4.320 -0.001 0.000 0.316 196 A C 1.217 178.763 177.584 -0.063 0.000 1.229 196 A CA -0.527 51.473 52.037 -0.061 0.000 0.851 196 A CB 0.940 19.872 19.000 -0.113 0.000 1.165 196 A HN 0.152 nan 8.150 nan 0.000 0.513 197 V N 2.437 122.325 119.914 -0.045 0.000 2.283 197 V HA -0.115 4.005 4.120 -0.001 0.000 0.243 197 V C 1.610 177.665 176.094 -0.065 0.000 1.039 197 V CA 1.941 64.214 62.300 -0.044 0.000 1.016 197 V CB -0.935 30.872 31.823 -0.027 0.000 0.650 197 V HN 0.980 nan 8.190 nan 0.000 0.449 198 S N 2.680 118.342 115.700 -0.063 0.000 2.752 198 S HA 0.035 4.504 4.470 -0.001 0.000 0.329 198 S C -1.096 173.443 174.600 -0.102 0.000 1.204 198 S CA -0.411 57.742 58.200 -0.079 0.000 1.252 198 S CB 0.078 63.243 63.200 -0.059 0.000 1.053 198 S HN 0.529 nan 8.310 nan 0.000 0.533 199 P HA 0.002 nan 4.420 nan 0.000 0.249 199 P C 0.860 178.097 177.300 -0.105 0.000 1.229 199 P CA 0.367 63.394 63.100 -0.121 0.000 0.788 199 P CB 0.147 31.787 31.700 -0.102 0.000 1.072 200 D N 1.411 121.753 120.400 -0.096 0.000 2.126 200 D HA -0.223 4.416 4.640 -0.001 0.000 0.190 200 D C 1.980 178.236 176.300 -0.072 0.000 1.001 200 D CA 1.254 55.204 54.000 -0.083 0.000 0.841 200 D CB -1.167 39.578 40.800 -0.091 0.000 0.949 200 D HN 0.205 nan 8.370 nan 0.000 0.446 201 L N 0.147 121.321 121.223 -0.082 0.000 2.017 201 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 201 L C 2.823 179.673 176.870 -0.034 0.000 1.073 201 L CA 1.393 56.192 54.840 -0.069 0.000 0.745 201 L CB -0.380 41.631 42.059 -0.079 0.000 0.894 201 L HN 0.001 nan 8.230 nan 0.000 0.432 202 K N -0.138 120.207 120.400 -0.091 0.000 2.103 202 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 202 K C 2.229 178.883 176.600 0.091 0.000 1.048 202 K CA 1.373 57.599 56.287 -0.102 0.000 0.930 202 K CB -0.163 32.076 32.500 -0.435 0.000 0.716 202 K HN 0.310 nan 8.250 nan 0.000 0.444 203 R N 0.179 120.691 120.500 0.021 0.000 2.075 203 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 203 R C 2.568 178.901 176.300 0.055 0.000 1.126 203 R CA 1.182 57.308 56.100 0.043 0.000 0.963 203 R CB -0.505 29.793 30.300 -0.003 0.000 0.858 203 R HN 0.219 nan 8.270 nan 0.000 0.435 204 C N 0.910 120.229 119.300 0.031 0.000 2.413 204 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 204 C C 2.589 177.622 174.990 0.072 0.000 1.228 204 C CA 0.749 59.782 59.018 0.026 0.000 1.731 204 C CB -0.886 26.845 27.740 -0.015 0.000 2.042 204 C HN 0.443 nan 8.230 nan 0.000 0.468 205 L N 0.872 122.168 121.223 0.121 0.000 2.079 205 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 205 L C 2.787 179.790 176.870 0.220 0.000 1.081 205 L CA 1.679 56.630 54.840 0.185 0.000 0.752 205 L CB -0.660 41.544 42.059 0.241 0.000 0.896 205 L HN 0.384 nan 8.230 nan 0.000 0.433 206 A N -0.327 122.621 122.820 0.212 0.000 1.929 206 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 206 A C 2.506 180.103 177.584 0.023 0.000 1.176 206 A CA 1.458 53.554 52.037 0.099 0.000 0.628 206 A CB -0.536 18.534 19.000 0.115 0.000 0.816 206 A HN 0.384 nan 8.150 nan 0.000 0.444 207 A N 0.520 123.365 122.820 0.042 0.000 1.897 207 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 207 A C 2.191 179.784 177.584 0.016 0.000 1.181 207 A CA 1.351 53.398 52.037 0.017 0.000 0.620 207 A CB -0.321 18.689 19.000 0.016 0.000 0.821 207 A HN 0.603 nan 8.150 nan 0.000 0.443 208 R N -1.027 119.496 120.500 0.039 0.000 2.265 208 R HA 0.291 4.630 4.340 -0.001 0.000 0.194 208 R C 1.372 177.695 176.300 0.039 0.000 0.931 208 R CA -0.045 56.077 56.100 0.037 0.000 1.032 208 R CB -0.269 30.066 30.300 0.057 0.000 0.980 208 R HN 0.289 nan 8.270 nan 0.000 0.497 209 L N 2.071 123.336 121.223 0.070 0.000 2.072 209 L HA 0.010 4.349 4.340 -0.001 0.000 0.205 209 L C -0.587 176.289 176.870 0.010 0.000 1.079 209 L CA 1.627 56.517 54.840 0.083 0.000 0.752 209 L CB -1.765 40.419 42.059 0.207 0.000 0.906 209 L HN 0.001 nan 8.230 nan 0.000 0.436 210 P HA -0.203 nan 4.420 nan 0.000 0.215 210 P C 1.608 178.889 177.300 -0.031 0.000 1.163 210 P CA 2.240 65.316 63.100 -0.040 0.000 0.894 210 P CB -0.083 31.581 31.700 -0.059 0.000 0.791 211 A N -0.480 122.320 122.820 -0.033 0.000 1.940 211 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 211 A C 2.314 179.863 177.584 -0.059 0.000 1.176 211 A CA 1.647 53.661 52.037 -0.039 0.000 0.631 211 A CB -1.657 17.322 19.000 -0.035 0.000 0.814 211 A HN 0.161 nan 8.150 nan 0.000 0.446 212 L N -1.010 120.162 121.223 -0.085 0.000 2.395 212 L HA -0.008 4.332 4.340 -0.001 0.000 0.218 212 L C 2.190 179.001 176.870 -0.099 0.000 1.130 212 L CA 0.338 55.092 54.840 -0.143 0.000 0.826 212 L CB -0.295 41.594 42.059 -0.283 0.000 0.941 212 L HN 0.365 nan 8.230 nan 0.000 0.451 213 L N 0.063 121.260 121.223 -0.044 0.000 2.202 213 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 213 L C 1.872 178.737 176.870 -0.008 0.000 1.083 213 L CA 0.623 55.461 54.840 -0.004 0.000 0.790 213 L CB -0.382 41.706 42.059 0.049 0.000 0.942 213 L HN 0.415 nan 8.230 nan 0.000 0.452 214 N N 0.607 119.298 118.700 -0.017 0.000 2.515 214 N HA -0.119 4.620 4.740 -0.001 0.000 0.191 214 N C 0.520 176.017 175.510 -0.022 0.000 1.182 214 N CA -0.044 52.996 53.050 -0.016 0.000 0.879 214 N CB -0.481 37.996 38.487 -0.017 0.000 0.984 214 N HN 0.520 nan 8.380 nan 0.000 0.453 215 E N 0.000 120.181 120.200 -0.031 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 215 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 215 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440