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 2bd0_1_D DATA FIRST_RESID 2 DATA SEQUENCE KHILLITGAG KGIGRAIALE FARAARHHPD FEPVLVLSSR TAADLEKISL DATA SEQUENCE ECRAEGALTD TITADISDMA DVRRLTTHIV ERYGHIDCLV NNAGVGRFGA DATA SEQUENCE LSDLTEEDFD YTMNTNLKGT FFLTQALFAL MERQHSGHIF FITSVAATKA DATA SEQUENCE FRHSSIYCMS KFGQRGLVET MRLYARKCNV RITDVQPGAV YTPMWGKVDD DATA SEQUENCE EMQALMMMPE DIAAPVVQAY LQPSRTVVEE IILRPTSGDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.626 176.600 0.043 0.000 0.988 2 K CA 0.000 56.319 56.287 0.053 0.000 0.838 2 K CB 0.000 32.516 32.500 0.026 0.000 1.064 3 H N 2.071 121.129 119.070 -0.019 0.000 2.552 3 H HA 0.402 4.963 4.556 0.009 0.000 0.311 3 H C 0.111 175.396 175.328 -0.072 0.000 1.071 3 H CA -0.399 55.685 56.048 0.060 0.000 1.307 3 H CB 0.722 30.615 29.762 0.218 0.000 1.416 3 H HN 0.248 nan 8.280 nan 0.000 0.464 4 I N 5.461 126.043 120.570 0.020 0.000 2.297 4 I HA 0.120 4.295 4.170 0.008 0.000 0.291 4 I C -0.541 175.452 176.117 -0.207 0.000 1.033 4 I CA -0.530 60.668 61.300 -0.170 0.000 1.253 4 I CB -0.145 37.741 38.000 -0.189 0.000 1.396 4 I HN 0.367 nan 8.210 nan 0.000 0.476 5 L N 7.302 128.345 121.223 -0.299 0.000 2.346 5 L HA 0.522 4.867 4.340 0.008 0.000 0.276 5 L C -0.462 176.238 176.870 -0.283 0.000 1.006 5 L CA -0.562 54.072 54.840 -0.343 0.000 0.817 5 L CB 1.869 43.592 42.059 -0.561 0.000 1.272 5 L HN 0.353 nan 8.230 nan 0.000 0.421 6 L N 4.828 125.919 121.223 -0.219 0.000 2.325 6 L HA 0.668 5.013 4.340 0.008 0.000 0.281 6 L C -1.034 175.756 176.870 -0.133 0.000 1.004 6 L CA -0.008 54.740 54.840 -0.154 0.000 0.823 6 L CB 1.011 43.004 42.059 -0.110 0.000 1.236 6 L HN 0.449 nan 8.230 nan 0.000 0.415 7 I N 4.570 125.074 120.570 -0.110 0.000 2.382 7 I HA 0.368 4.543 4.170 0.008 0.000 0.286 7 I C 0.166 176.250 176.117 -0.056 0.000 1.002 7 I CA -0.532 60.720 61.300 -0.079 0.000 1.135 7 I CB 1.975 39.941 38.000 -0.058 0.000 1.288 7 I HN 0.689 nan 8.210 nan 0.000 0.448 8 T N 1.300 115.826 114.554 -0.047 0.000 2.922 8 T HA 0.527 4.882 4.350 0.008 0.000 0.285 8 T C 1.016 175.704 174.700 -0.020 0.000 1.005 8 T CA 0.045 62.125 62.100 -0.034 0.000 1.061 8 T CB 1.606 70.456 68.868 -0.030 0.000 1.007 8 T HN 1.043 nan 8.240 nan 0.000 0.502 9 G N 0.625 109.416 108.800 -0.014 0.000 2.221 9 G HA2 -0.086 3.879 3.960 0.008 0.000 0.265 9 G HA3 -0.086 3.879 3.960 0.008 0.000 0.265 9 G C 0.812 175.708 174.900 -0.006 0.000 1.041 9 G CA 0.063 45.160 45.100 -0.004 0.000 0.807 9 G HN 1.508 nan 8.290 nan 0.000 0.502 10 A N -0.536 122.276 122.820 -0.013 0.000 2.206 10 A HA 0.489 4.814 4.320 0.008 0.000 0.211 10 A C 2.430 180.008 177.584 -0.009 0.000 1.158 10 A CA 1.803 53.833 52.037 -0.012 0.000 0.761 10 A CB -0.214 18.774 19.000 -0.019 0.000 0.801 10 A HN 1.471 nan 8.150 nan 0.000 0.473 11 G N -0.590 108.206 108.800 -0.007 0.000 2.511 11 G HA2 0.146 4.111 3.960 0.008 0.000 0.217 11 G HA3 0.146 4.111 3.960 0.008 0.000 0.217 11 G C 0.713 175.610 174.900 -0.005 0.000 1.133 11 G CA 0.348 45.445 45.100 -0.005 0.000 0.792 11 G HN 0.502 nan 8.290 nan 0.000 0.539 12 K N -1.980 118.417 120.400 -0.004 0.000 2.469 12 K HA 0.527 4.852 4.320 0.008 0.000 0.268 12 K C 0.888 177.482 176.600 -0.009 0.000 1.027 12 K CA -0.563 55.719 56.287 -0.009 0.000 0.893 12 K CB 1.773 34.270 32.500 -0.006 0.000 1.460 12 K HN 0.110 nan 8.250 nan 0.000 0.449 13 G N 1.277 110.064 108.800 -0.021 0.000 2.684 13 G HA2 -0.368 3.596 3.960 0.008 0.000 0.332 13 G HA3 -0.368 3.596 3.960 0.008 0.000 0.332 13 G C 1.004 175.899 174.900 -0.008 0.000 1.306 13 G CA 1.027 46.116 45.100 -0.018 0.000 1.002 13 G HN 0.613 nan 8.290 nan 0.000 0.545 14 I N 1.582 122.157 120.570 0.009 0.000 2.179 14 I HA -0.091 4.084 4.170 0.008 0.000 0.242 14 I C 3.150 179.260 176.117 -0.011 0.000 1.088 14 I CA 1.781 63.084 61.300 0.005 0.000 1.357 14 I CB -0.847 37.170 38.000 0.029 0.000 1.051 14 I HN 0.584 nan 8.210 nan 0.000 0.409 15 G N 0.669 109.467 108.800 -0.003 0.000 2.440 15 G HA2 -0.290 3.675 3.960 0.008 0.000 0.218 15 G HA3 -0.290 3.675 3.960 0.008 0.000 0.218 15 G C 1.779 176.672 174.900 -0.012 0.000 1.154 15 G CA 0.802 45.896 45.100 -0.010 0.000 0.767 15 G HN 0.305 nan 8.290 nan 0.000 0.552 16 R N 0.592 121.086 120.500 -0.010 0.000 2.081 16 R HA 0.032 4.377 4.340 0.008 0.000 0.235 16 R C 2.816 179.108 176.300 -0.014 0.000 1.131 16 R CA 1.543 57.637 56.100 -0.010 0.000 0.960 16 R CB -0.431 29.862 30.300 -0.011 0.000 0.856 16 R HN 0.269 nan 8.270 nan 0.000 0.436 17 A N 0.787 123.592 122.820 -0.025 0.000 1.933 17 A HA -0.131 4.194 4.320 0.008 0.000 0.218 17 A C 1.974 179.519 177.584 -0.065 0.000 1.175 17 A CA 1.220 53.234 52.037 -0.039 0.000 0.628 17 A CB -0.351 18.624 19.000 -0.041 0.000 0.814 17 A HN 0.297 nan 8.150 nan 0.000 0.444 18 I N 0.126 120.653 120.570 -0.072 0.000 2.252 18 I HA -0.173 4.001 4.170 0.008 0.000 0.245 18 I C 2.864 178.977 176.117 -0.007 0.000 1.102 18 I CA 1.017 62.243 61.300 -0.123 0.000 1.385 18 I CB -0.857 37.077 38.000 -0.111 0.000 1.064 18 I HN 0.307 nan 8.210 nan 0.000 0.414 19 A N 0.260 123.111 122.820 0.053 0.000 1.883 19 A HA -0.181 4.144 4.320 0.008 0.000 0.217 19 A C 2.363 180.002 177.584 0.092 0.000 1.186 19 A CA 1.647 53.746 52.037 0.105 0.000 0.624 19 A CB -1.042 17.982 19.000 0.040 0.000 0.822 19 A HN 0.392 nan 8.150 nan 0.000 0.444 20 L N -1.029 120.214 121.223 0.032 0.000 2.083 20 L HA -0.196 4.149 4.340 0.008 0.000 0.209 20 L C 2.678 179.558 176.870 0.016 0.000 1.083 20 L CA 1.733 56.587 54.840 0.024 0.000 0.752 20 L CB -0.397 41.663 42.059 0.002 0.000 0.899 20 L HN 0.500 nan 8.230 nan 0.000 0.433 21 E N 0.126 120.300 120.200 -0.044 0.000 2.106 21 E HA -0.212 4.143 4.350 0.008 0.000 0.192 21 E C 1.957 178.519 176.600 -0.064 0.000 0.984 21 E CA 1.454 57.789 56.400 -0.108 0.000 0.806 21 E CB -0.171 29.390 29.700 -0.233 0.000 0.750 21 E HN 0.283 nan 8.360 nan 0.000 0.458 22 F N 0.445 120.390 119.950 -0.007 0.000 2.134 22 F HA -0.020 4.513 4.527 0.009 0.000 0.299 22 F C 2.310 178.179 175.800 0.116 0.000 1.097 22 F CA 1.182 59.224 58.000 0.071 0.000 1.264 22 F CB -0.966 38.047 39.000 0.023 0.000 1.001 22 F HN 0.148 nan 8.300 nan 0.000 0.479 23 A N 0.064 123.027 122.820 0.239 0.000 1.877 23 A HA -0.203 4.122 4.320 0.008 0.000 0.216 23 A C 2.323 179.997 177.584 0.150 0.000 1.186 23 A CA 1.741 53.862 52.037 0.141 0.000 0.620 23 A CB -0.646 18.404 19.000 0.083 0.000 0.822 23 A HN 0.325 nan 8.150 nan 0.000 0.443 24 R N -0.622 119.954 120.500 0.127 0.000 2.092 24 R HA 0.010 4.355 4.340 0.008 0.000 0.231 24 R C 2.427 178.833 176.300 0.178 0.000 1.119 24 R CA 1.044 57.220 56.100 0.127 0.000 0.970 24 R CB -0.411 29.907 30.300 0.030 0.000 0.864 24 R HN 0.509 nan 8.270 nan 0.000 0.440 25 A N 1.182 124.106 122.820 0.173 0.000 1.933 25 A HA -0.086 4.239 4.320 0.008 0.000 0.218 25 A C 2.323 180.144 177.584 0.395 0.000 1.175 25 A CA 1.617 53.785 52.037 0.218 0.000 0.628 25 A CB -0.532 18.564 19.000 0.160 0.000 0.814 25 A HN 0.382 nan 8.150 nan 0.000 0.444 26 A N -0.349 122.730 122.820 0.433 0.000 1.930 26 A HA -0.113 4.212 4.320 0.008 0.000 0.217 26 A C 2.188 179.926 177.584 0.258 0.000 1.175 26 A CA 1.498 53.755 52.037 0.366 0.000 0.627 26 A CB -0.449 18.582 19.000 0.053 0.000 0.815 26 A HN 0.533 nan 8.150 nan 0.000 0.443 27 R N -1.445 119.205 120.500 0.251 0.000 2.241 27 R HA -0.154 4.191 4.340 0.008 0.000 0.224 27 R C 0.776 177.125 176.300 0.083 0.000 1.101 27 R CA 1.609 57.811 56.100 0.171 0.000 0.995 27 R CB -0.158 30.262 30.300 0.199 0.000 0.870 27 R HN 0.669 nan 8.270 nan 0.000 0.463 28 H N -2.865 116.284 119.070 0.132 0.000 2.893 28 H HA 0.188 4.749 4.556 0.008 0.000 0.270 28 H C -0.517 174.897 175.328 0.143 0.000 1.095 28 H CA -0.132 55.982 56.048 0.109 0.000 1.186 28 H CB 0.635 30.448 29.762 0.086 0.000 1.562 28 H HN 0.070 nan 8.280 nan 0.000 0.536 29 H N 1.144 120.346 119.070 0.220 0.000 2.418 29 H HA 0.199 4.760 4.556 0.008 0.000 0.238 29 H C -2.137 173.302 175.328 0.185 0.000 1.403 29 H CA -2.547 53.616 56.048 0.191 0.000 1.419 29 H CB 0.970 30.863 29.762 0.217 0.000 1.463 29 H HN 0.059 nan 8.280 nan 0.000 0.515 30 P HA -0.226 nan 4.420 nan 0.000 0.218 30 P C 1.359 178.804 177.300 0.241 0.000 1.165 30 P CA 1.443 64.644 63.100 0.168 0.000 0.922 30 P CB 0.448 32.192 31.700 0.074 0.000 0.794 31 D N -2.215 118.372 120.400 0.312 0.000 2.354 31 D HA -0.118 4.527 4.640 0.008 0.000 0.216 31 D C 0.265 176.794 176.300 0.381 0.000 0.970 31 D CA 0.636 54.831 54.000 0.325 0.000 0.905 31 D CB -0.295 40.703 40.800 0.330 0.000 0.903 31 D HN 0.144 nan 8.370 nan 0.000 0.508 32 F N 1.617 121.698 119.950 0.218 0.000 2.334 32 F HA 0.242 4.773 4.527 0.008 0.000 0.367 32 F C -0.053 175.756 175.800 0.015 0.000 1.115 32 F CA -1.096 56.870 58.000 -0.057 0.000 1.116 32 F CB 0.672 39.463 39.000 -0.348 0.000 1.230 32 F HN -0.326 nan 8.300 nan 0.000 0.484 33 E N 9.094 129.109 120.200 -0.308 0.000 2.346 33 E HA 0.362 4.717 4.350 0.008 0.000 0.239 33 E C -2.848 173.506 176.600 -0.410 0.000 0.943 33 E CA -2.392 53.822 56.400 -0.310 0.000 0.751 33 E CB 1.076 30.737 29.700 -0.065 0.000 1.241 33 E HN 0.289 nan 8.360 nan 0.000 0.423 34 P HA 0.186 nan 4.420 nan 0.000 0.287 34 P C -0.678 176.467 177.300 -0.259 0.000 1.270 34 P CA -0.598 62.203 63.100 -0.497 0.000 0.844 34 P CB 1.891 33.150 31.700 -0.736 0.000 1.068 35 V N 3.735 123.528 119.914 -0.200 0.000 2.334 35 V HA 0.233 4.358 4.120 0.008 0.000 0.281 35 V C 0.445 176.414 176.094 -0.209 0.000 1.016 35 V CA -0.566 61.643 62.300 -0.152 0.000 0.832 35 V CB 0.962 32.704 31.823 -0.136 0.000 0.999 35 V HN 0.373 nan 8.190 nan 0.000 0.439 36 L N 6.041 127.171 121.223 -0.155 0.000 2.282 36 L HA 0.394 4.739 4.340 0.008 0.000 0.287 36 L C -0.230 176.571 176.870 -0.116 0.000 1.075 36 L CA -0.427 54.318 54.840 -0.158 0.000 0.839 36 L CB 1.138 43.136 42.059 -0.102 0.000 1.219 36 L HN 0.364 nan 8.230 nan 0.000 0.434 37 V N 5.727 125.550 119.914 -0.152 0.000 2.389 37 V HA 0.255 4.379 4.120 0.008 0.000 0.264 37 V C 0.358 176.403 176.094 -0.082 0.000 1.049 37 V CA -0.181 62.064 62.300 -0.093 0.000 0.932 37 V CB 0.910 32.666 31.823 -0.111 0.000 1.011 37 V HN 0.507 nan 8.190 nan 0.000 0.475 38 L N 4.445 125.634 121.223 -0.056 0.000 2.307 38 L HA 0.718 5.063 4.340 0.008 0.000 0.284 38 L C 0.110 176.949 176.870 -0.052 0.000 1.023 38 L CA 0.024 54.834 54.840 -0.050 0.000 0.810 38 L CB 1.808 43.847 42.059 -0.034 0.000 1.231 38 L HN 0.642 nan 8.230 nan 0.000 0.423 39 S N 1.452 117.123 115.700 -0.048 0.000 2.546 39 S HA 0.885 5.360 4.470 0.008 0.000 0.274 39 S C -0.838 173.743 174.600 -0.031 0.000 1.121 39 S CA -0.226 57.947 58.200 -0.046 0.000 0.887 39 S CB 1.841 65.008 63.200 -0.055 0.000 1.094 39 S HN 0.842 nan 8.310 nan 0.000 0.474 40 S N 3.096 118.781 115.700 -0.025 0.000 2.656 40 S HA 0.461 4.936 4.470 0.008 0.000 0.265 40 S C -0.167 174.428 174.600 -0.009 0.000 1.132 40 S CA -0.945 57.247 58.200 -0.013 0.000 0.819 40 S CB 0.690 63.885 63.200 -0.008 0.000 1.119 40 S HN 0.687 nan 8.310 nan 0.000 0.476 41 R N -0.027 120.475 120.500 0.002 0.000 2.299 41 R HA 0.212 4.557 4.340 0.008 0.000 0.197 41 R C -0.190 176.114 176.300 0.008 0.000 0.971 41 R CA 0.765 56.870 56.100 0.008 0.000 1.030 41 R CB -0.088 30.227 30.300 0.024 0.000 0.932 41 R HN 0.646 nan 8.270 nan 0.000 0.477 42 T N 0.340 114.897 114.554 0.005 0.000 2.842 42 T HA 0.321 4.676 4.350 0.008 0.000 0.308 42 T C 0.841 175.540 174.700 -0.002 0.000 1.041 42 T CA -0.377 61.726 62.100 0.004 0.000 0.964 42 T CB 1.723 70.596 68.868 0.007 0.000 0.972 42 T HN 0.111 nan 8.240 nan 0.000 0.460 43 A N 3.329 126.147 122.820 -0.004 0.000 1.892 43 A HA -0.038 4.287 4.320 0.008 0.000 0.218 43 A C 2.532 180.114 177.584 -0.004 0.000 1.188 43 A CA 2.083 54.116 52.037 -0.007 0.000 0.631 43 A CB -0.963 18.034 19.000 -0.006 0.000 0.822 43 A HN 0.893 nan 8.150 nan 0.000 0.447 44 A N -0.162 122.657 122.820 -0.001 0.000 1.917 44 A HA -0.240 4.085 4.320 0.008 0.000 0.219 44 A C 1.775 179.359 177.584 -0.001 0.000 1.182 44 A CA 2.098 54.135 52.037 -0.000 0.000 0.633 44 A CB -0.647 18.354 19.000 0.002 0.000 0.819 44 A HN 0.499 nan 8.150 nan 0.000 0.448 45 D N -0.040 120.359 120.400 -0.001 0.000 2.117 45 D HA -0.088 4.557 4.640 0.008 0.000 0.198 45 D C 1.958 178.256 176.300 -0.004 0.000 0.982 45 D CA 0.988 54.987 54.000 -0.002 0.000 0.828 45 D CB -0.352 40.447 40.800 -0.001 0.000 0.967 45 D HN 0.471 nan 8.370 nan 0.000 0.464 46 L N 0.749 121.968 121.223 -0.006 0.000 2.083 46 L HA -0.146 4.199 4.340 0.008 0.000 0.209 46 L C 2.287 179.153 176.870 -0.006 0.000 1.083 46 L CA 1.117 55.951 54.840 -0.009 0.000 0.752 46 L CB -0.391 41.659 42.059 -0.015 0.000 0.899 46 L HN 0.021 nan 8.230 nan 0.000 0.433 47 E N 0.180 120.378 120.200 -0.004 0.000 2.077 47 E HA -0.270 4.085 4.350 0.008 0.000 0.193 47 E C 2.154 178.754 176.600 0.001 0.000 0.989 47 E CA 1.254 57.653 56.400 -0.001 0.000 0.800 47 E CB -0.028 29.672 29.700 -0.000 0.000 0.746 47 E HN 0.347 nan 8.360 nan 0.000 0.452 48 K N 1.079 121.479 120.400 0.000 0.000 2.025 48 K HA -0.121 4.204 4.320 0.008 0.000 0.207 48 K C 2.219 178.820 176.600 0.002 0.000 1.049 48 K CA 1.036 57.324 56.287 0.002 0.000 0.933 48 K CB -0.114 32.387 32.500 0.001 0.000 0.714 48 K HN 0.117 nan 8.250 nan 0.000 0.438 49 I N 0.477 121.048 120.570 0.000 0.000 2.394 49 I HA -0.233 3.942 4.170 0.008 0.000 0.251 49 I C 2.219 178.338 176.117 0.003 0.000 1.136 49 I CA 1.120 62.420 61.300 0.001 0.000 1.425 49 I CB -0.145 37.854 38.000 -0.001 0.000 1.079 49 I HN 0.251 nan 8.210 nan 0.000 0.425 50 S N 0.757 116.458 115.700 0.001 0.000 2.359 50 S HA -0.221 4.254 4.470 0.008 0.000 0.224 50 S C 2.010 176.613 174.600 0.005 0.000 1.035 50 S CA 1.789 59.990 58.200 0.002 0.000 1.018 50 S CB -0.445 62.756 63.200 0.001 0.000 0.876 50 S HN 0.494 nan 8.310 nan 0.000 0.448 51 L N 1.882 123.108 121.223 0.005 0.000 2.046 51 L HA -0.010 4.335 4.340 0.008 0.000 0.208 51 L C 2.219 179.094 176.870 0.009 0.000 1.077 51 L CA 2.068 56.913 54.840 0.007 0.000 0.747 51 L CB -0.951 41.112 42.059 0.006 0.000 0.896 51 L HN 0.363 nan 8.230 nan 0.000 0.432 52 E N -1.384 118.822 120.200 0.009 0.000 2.110 52 E HA -0.235 4.120 4.350 0.008 0.000 0.193 52 E C 2.234 178.844 176.600 0.017 0.000 0.988 52 E CA 1.553 57.961 56.400 0.012 0.000 0.804 52 E CB -0.276 29.430 29.700 0.010 0.000 0.745 52 E HN 0.594 nan 8.360 nan 0.000 0.458 53 C N 0.377 119.686 119.300 0.015 0.000 2.457 53 C HA -0.008 4.457 4.460 0.008 0.000 0.278 53 C C 2.476 177.476 174.990 0.017 0.000 1.309 53 C CA 0.252 59.282 59.018 0.020 0.000 1.735 53 C CB -0.744 27.005 27.740 0.015 0.000 1.992 53 C HN 0.366 nan 8.230 nan 0.000 0.493 54 R N 1.042 121.549 120.500 0.012 0.000 2.148 54 R HA -0.043 4.302 4.340 0.008 0.000 0.227 54 R C 2.288 178.595 176.300 0.013 0.000 1.103 54 R CA 1.282 57.387 56.100 0.010 0.000 0.983 54 R CB -0.380 29.925 30.300 0.008 0.000 0.874 54 R HN 0.531 nan 8.270 nan 0.000 0.451 55 A N 1.184 124.013 122.820 0.016 0.000 2.070 55 A HA -0.128 4.197 4.320 0.008 0.000 0.220 55 A C 1.593 179.192 177.584 0.024 0.000 1.159 55 A CA 1.163 53.210 52.037 0.018 0.000 0.656 55 A CB -0.037 18.973 19.000 0.017 0.000 0.800 55 A HN 0.133 nan 8.150 nan 0.000 0.453 56 E N -1.487 118.731 120.200 0.031 0.000 2.478 56 E HA 0.171 4.526 4.350 0.008 0.000 0.194 56 E C 1.214 177.837 176.600 0.039 0.000 1.045 56 E CA 0.718 57.146 56.400 0.046 0.000 0.868 56 E CB 0.080 29.816 29.700 0.061 0.000 0.885 56 E HN 0.784 nan 8.360 nan 0.000 0.505 57 G N 0.930 109.743 108.800 0.022 0.000 2.159 57 G HA2 -0.225 3.740 3.960 0.008 0.000 0.227 57 G HA3 -0.225 3.740 3.960 0.008 0.000 0.227 57 G C 0.375 175.275 174.900 -0.000 0.000 0.986 57 G CA 0.104 45.211 45.100 0.011 0.000 0.651 57 G HN 0.471 nan 8.290 nan 0.000 0.523 58 A N 0.127 122.947 122.820 -0.001 0.000 2.304 58 A HA 0.818 5.143 4.320 0.008 0.000 0.301 58 A C 0.519 178.088 177.584 -0.025 0.000 1.132 58 A CA -0.444 51.577 52.037 -0.026 0.000 0.819 58 A CB 0.694 19.681 19.000 -0.022 0.000 1.094 58 A HN 0.737 nan 8.150 nan 0.000 0.492 59 L N 1.731 122.930 121.223 -0.039 0.000 2.397 59 L HA 0.461 4.806 4.340 0.008 0.000 0.271 59 L C 0.886 177.746 176.870 -0.017 0.000 1.148 59 L CA -0.061 54.768 54.840 -0.017 0.000 0.825 59 L CB 1.271 43.324 42.059 -0.009 0.000 1.117 59 L HN 0.964 nan 8.230 nan 0.000 0.456 60 T N -1.814 112.744 114.554 0.008 0.000 2.901 60 T HA 0.560 4.915 4.350 0.008 0.000 0.293 60 T C -1.244 173.486 174.700 0.049 0.000 1.084 60 T CA -0.837 61.268 62.100 0.009 0.000 1.008 60 T CB 2.575 71.445 68.868 0.003 0.000 1.170 60 T HN 0.468 nan 8.240 nan 0.000 0.509 61 D N 1.386 121.817 120.400 0.052 0.000 2.613 61 D HA 0.333 4.978 4.640 0.008 0.000 0.230 61 D C -0.693 175.630 176.300 0.038 0.000 1.365 61 D CA -0.185 53.877 54.000 0.103 0.000 0.976 61 D CB 1.776 42.726 40.800 0.250 0.000 1.415 61 D HN 0.883 nan 8.370 nan 0.000 0.589 62 T N 1.338 115.898 114.554 0.011 0.000 2.837 62 T HA 0.693 5.048 4.350 0.008 0.000 0.285 62 T C 0.411 175.062 174.700 -0.082 0.000 0.984 62 T CA -0.796 61.286 62.100 -0.031 0.000 1.049 62 T CB 1.209 70.066 68.868 -0.019 0.000 0.947 62 T HN 0.412 nan 8.240 nan 0.000 0.472 63 I N 2.318 122.820 120.570 -0.114 0.000 2.534 63 I HA 0.317 4.492 4.170 0.008 0.000 0.286 63 I C -0.696 175.362 176.117 -0.098 0.000 1.094 63 I CA -0.535 60.667 61.300 -0.164 0.000 1.055 63 I CB 1.834 39.639 38.000 -0.324 0.000 1.225 63 I HN 0.720 nan 8.210 nan 0.000 0.435 64 T N 6.908 121.421 114.554 -0.070 0.000 2.779 64 T HA 0.671 5.026 4.350 0.008 0.000 0.296 64 T C -0.130 174.546 174.700 -0.039 0.000 0.938 64 T CA -0.203 61.871 62.100 -0.042 0.000 1.119 64 T CB 0.806 69.658 68.868 -0.026 0.000 0.891 64 T HN 0.689 nan 8.240 nan 0.000 0.526 65 A N 2.908 125.710 122.820 -0.030 0.000 2.566 65 A HA 0.580 4.904 4.320 0.008 0.000 0.297 65 A C -1.401 176.177 177.584 -0.010 0.000 1.059 65 A CA -0.863 51.162 52.037 -0.021 0.000 0.691 65 A CB 1.543 20.525 19.000 -0.029 0.000 1.282 65 A HN 0.626 nan 8.150 nan 0.000 0.401 66 D N 2.806 123.204 120.400 -0.003 0.000 2.427 66 D HA 0.224 4.869 4.640 0.008 0.000 0.226 66 D C 1.349 177.651 176.300 0.003 0.000 1.076 66 D CA -0.503 53.498 54.000 0.002 0.000 0.849 66 D CB 0.782 41.589 40.800 0.012 0.000 1.052 66 D HN 0.541 nan 8.370 nan 0.000 0.515 67 I N 1.786 122.356 120.570 0.001 0.000 3.083 67 I HA -0.128 4.046 4.170 0.008 0.000 0.273 67 I C 1.142 177.274 176.117 0.025 0.000 1.297 67 I CA 0.772 62.081 61.300 0.016 0.000 1.452 67 I CB -1.037 36.974 38.000 0.019 0.000 1.078 67 I HN 0.192 nan 8.210 nan 0.000 0.484 68 S N 0.085 115.787 115.700 0.003 0.000 2.527 68 S HA -0.053 4.421 4.470 0.008 0.000 0.222 68 S C 0.737 175.348 174.600 0.018 0.000 0.985 68 S CA 0.025 58.228 58.200 0.005 0.000 0.921 68 S CB -0.436 62.743 63.200 -0.035 0.000 0.772 68 S HN 0.562 nan 8.310 nan 0.000 0.529 69 D N 1.196 121.604 120.400 0.014 0.000 2.373 69 D HA 0.280 4.925 4.640 0.008 0.000 0.227 69 D C 1.087 177.386 176.300 -0.002 0.000 1.091 69 D CA -0.518 53.486 54.000 0.007 0.000 0.840 69 D CB 0.855 41.660 40.800 0.007 0.000 1.060 69 D HN -0.051 nan 8.370 nan 0.000 0.502 70 M N 2.833 122.418 119.600 -0.024 0.000 2.267 70 M HA -0.125 4.360 4.480 0.008 0.000 0.263 70 M C 1.848 178.123 176.300 -0.041 0.000 1.063 70 M CA 0.833 56.098 55.300 -0.058 0.000 1.090 70 M CB -1.284 31.233 32.600 -0.139 0.000 1.392 70 M HN 0.537 nan 8.290 nan 0.000 0.422 71 A N 0.225 123.029 122.820 -0.028 0.000 1.930 71 A HA -0.163 4.162 4.320 0.008 0.000 0.217 71 A C 1.898 179.478 177.584 -0.007 0.000 1.175 71 A CA 1.842 53.868 52.037 -0.018 0.000 0.627 71 A CB -0.575 18.418 19.000 -0.012 0.000 0.815 71 A HN 0.362 nan 8.150 nan 0.000 0.443 72 D N -0.479 119.919 120.400 -0.003 0.000 2.183 72 D HA -0.054 4.591 4.640 0.008 0.000 0.203 72 D C 2.013 178.317 176.300 0.007 0.000 0.969 72 D CA 1.040 55.040 54.000 0.001 0.000 0.842 72 D CB -0.260 40.539 40.800 -0.000 0.000 0.957 72 D HN 0.195 nan 8.370 nan 0.000 0.484 73 V N 0.559 120.480 119.914 0.012 0.000 2.343 73 V HA -0.236 3.889 4.120 0.008 0.000 0.247 73 V C 2.473 178.581 176.094 0.024 0.000 1.051 73 V CA 1.489 63.805 62.300 0.027 0.000 1.036 73 V CB -0.308 31.547 31.823 0.053 0.000 0.654 73 V HN 0.045 nan 8.190 nan 0.000 0.451 74 R N -0.285 120.222 120.500 0.011 0.000 2.081 74 R HA -0.135 4.210 4.340 0.008 0.000 0.235 74 R C 2.505 178.820 176.300 0.025 0.000 1.131 74 R CA 1.657 57.764 56.100 0.012 0.000 0.960 74 R CB -0.374 29.924 30.300 -0.002 0.000 0.856 74 R HN 0.426 nan 8.270 nan 0.000 0.436 75 R N 0.091 120.605 120.500 0.023 0.000 2.075 75 R HA -0.078 4.267 4.340 0.008 0.000 0.232 75 R C 2.029 178.366 176.300 0.061 0.000 1.126 75 R CA 1.307 57.429 56.100 0.037 0.000 0.963 75 R CB -0.273 30.038 30.300 0.019 0.000 0.858 75 R HN 0.203 nan 8.270 nan 0.000 0.435 76 L N -0.206 121.041 121.223 0.039 0.000 2.012 76 L HA -0.200 4.145 4.340 0.008 0.000 0.210 76 L C 2.352 179.276 176.870 0.090 0.000 1.073 76 L CA 1.897 56.766 54.840 0.049 0.000 0.748 76 L CB -0.543 41.525 42.059 0.016 0.000 0.891 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 T N -1.426 113.164 114.554 0.060 0.000 2.708 77 T HA -0.196 4.159 4.350 0.008 0.000 0.266 77 T C 1.836 176.576 174.700 0.068 0.000 1.037 77 T CA 1.966 64.098 62.100 0.053 0.000 1.146 77 T CB -0.368 68.520 68.868 0.033 0.000 0.865 77 T HN 0.343 nan 8.240 nan 0.000 0.435 78 T N 0.534 115.128 114.554 0.066 0.000 2.759 78 T HA -0.153 4.202 4.350 0.008 0.000 0.269 78 T C 1.766 176.512 174.700 0.078 0.000 1.042 78 T CA 1.645 63.779 62.100 0.057 0.000 1.140 78 T CB -0.405 68.491 68.868 0.047 0.000 0.864 78 T HN 0.550 nan 8.240 nan 0.000 0.455 79 H N 0.847 119.936 119.070 0.031 0.000 2.293 79 H HA 0.036 4.597 4.556 0.008 0.000 0.300 79 H C 2.042 177.433 175.328 0.104 0.000 1.082 79 H CA 1.549 57.628 56.048 0.051 0.000 1.308 79 H CB -0.394 29.405 29.762 0.062 0.000 1.375 79 H HN 0.313 nan 8.280 nan 0.000 0.495 80 I N -0.659 120.037 120.570 0.209 0.000 2.179 80 I HA -0.264 3.911 4.170 0.008 0.000 0.242 80 I C 2.293 178.485 176.117 0.125 0.000 1.088 80 I CA 1.110 62.537 61.300 0.212 0.000 1.357 80 I CB -0.268 37.807 38.000 0.124 0.000 1.051 80 I HN 0.171 nan 8.210 nan 0.000 0.409 81 V N 0.829 120.778 119.914 0.057 0.000 2.295 81 V HA -0.267 3.858 4.120 0.008 0.000 0.246 81 V C 2.326 178.411 176.094 -0.015 0.000 1.049 81 V CA 1.999 64.312 62.300 0.023 0.000 1.024 81 V CB -0.661 31.168 31.823 0.011 0.000 0.648 81 V HN 0.456 nan 8.190 nan 0.000 0.447 82 E N -0.483 119.685 120.200 -0.054 0.000 2.158 82 E HA -0.083 4.272 4.350 0.008 0.000 0.191 82 E C 2.372 178.859 176.600 -0.189 0.000 0.982 82 E CA 0.493 56.833 56.400 -0.100 0.000 0.823 82 E CB -0.034 29.610 29.700 -0.092 0.000 0.766 82 E HN 0.411 nan 8.360 nan 0.000 0.468 83 R N -0.431 119.882 120.500 -0.312 0.000 2.189 83 R HA 0.059 4.404 4.340 0.008 0.000 0.203 83 R C 1.063 176.929 176.300 -0.722 0.000 1.012 83 R CA 0.887 56.640 56.100 -0.578 0.000 1.015 83 R CB 0.036 29.794 30.300 -0.904 0.000 0.938 83 R HN 0.326 nan 8.270 nan 0.000 0.472 84 Y N -1.468 118.777 120.300 -0.093 0.000 2.572 84 Y HA 0.272 4.827 4.550 0.007 0.000 0.274 84 Y C 1.522 177.424 175.900 0.004 0.000 1.135 84 Y CA 0.236 58.316 58.100 -0.033 0.000 1.230 84 Y CB 0.255 38.711 38.460 -0.008 0.000 1.293 84 Y HN 0.184 nan 8.280 nan 0.000 0.501 85 G N 0.506 109.386 108.800 0.133 0.000 2.180 85 G HA2 -0.354 3.611 3.960 0.008 0.000 0.263 85 G HA3 -0.354 3.611 3.960 0.008 0.000 0.263 85 G C -0.159 174.837 174.900 0.159 0.000 0.989 85 G CA 1.246 46.402 45.100 0.093 0.000 0.692 85 G HN 0.613 nan 8.290 nan 0.000 0.526 86 H N -1.788 117.315 119.070 0.056 0.000 3.079 86 H HA 0.636 5.196 4.556 0.007 0.000 0.356 86 H C -1.548 173.781 175.328 0.001 0.000 1.221 86 H CA -0.722 55.335 56.048 0.016 0.000 1.185 86 H CB 1.559 31.329 29.762 0.013 0.000 1.882 86 H HN 0.572 nan 8.280 nan 0.000 0.543 87 I N 3.627 123.918 120.570 -0.465 0.000 2.571 87 I HA 0.274 4.449 4.170 0.008 0.000 0.289 87 I C -0.593 175.315 176.117 -0.350 0.000 1.115 87 I CA -0.149 60.981 61.300 -0.285 0.000 1.045 87 I CB 1.917 39.817 38.000 -0.167 0.000 1.238 87 I HN 0.822 nan 8.210 nan 0.000 0.424 88 D N 4.524 124.844 120.400 -0.133 0.000 2.338 88 D HA 0.132 4.777 4.640 0.008 0.000 0.208 88 D C -0.112 176.279 176.300 0.151 0.000 0.997 88 D CA 0.676 54.704 54.000 0.047 0.000 0.880 88 D CB 0.684 41.615 40.800 0.220 0.000 0.980 88 D HN 0.396 nan 8.370 nan 0.000 0.509 89 C N 1.338 120.642 119.300 0.007 0.000 2.811 89 C HA 0.580 5.045 4.460 0.008 0.000 0.352 89 C C -1.813 173.133 174.990 -0.073 0.000 1.098 89 C CA -0.891 58.125 59.018 -0.004 0.000 1.295 89 C CB 0.502 28.063 27.740 -0.298 0.000 1.758 89 C HN 0.154 nan 8.230 nan 0.000 0.488 90 L N 6.774 127.997 121.223 -0.001 0.000 2.349 90 L HA 0.802 5.146 4.340 0.008 0.000 0.278 90 L C -0.985 175.868 176.870 -0.028 0.000 0.996 90 L CA -0.082 54.725 54.840 -0.055 0.000 0.825 90 L CB 1.807 43.822 42.059 -0.073 0.000 1.243 90 L HN 0.502 nan 8.230 nan 0.000 0.412 91 V N 5.393 125.271 119.914 -0.061 0.000 2.275 91 V HA 0.385 4.510 4.120 0.008 0.000 0.272 91 V C 0.013 176.061 176.094 -0.077 0.000 1.028 91 V CA -0.628 61.650 62.300 -0.036 0.000 0.810 91 V CB 0.729 32.510 31.823 -0.071 0.000 1.043 91 V HN 0.710 nan 8.190 nan 0.000 0.453 92 N N 3.893 122.506 118.700 -0.146 0.000 2.671 92 N HA 0.039 4.784 4.740 0.008 0.000 0.274 92 N C 0.947 176.447 175.510 -0.017 0.000 1.188 92 N CA 0.195 53.170 53.050 -0.125 0.000 1.065 92 N CB 0.418 38.750 38.487 -0.258 0.000 1.415 92 N HN 0.745 nan 8.380 nan 0.000 0.511 93 N N 1.095 119.792 118.700 -0.005 0.000 2.432 93 N HA 0.036 4.781 4.740 0.008 0.000 0.174 93 N C 0.232 175.761 175.510 0.031 0.000 1.037 93 N CA -0.143 52.922 53.050 0.024 0.000 0.892 93 N CB 0.222 38.714 38.487 0.008 0.000 1.049 93 N HN 0.329 nan 8.380 nan 0.000 0.442 94 A N -0.125 122.703 122.820 0.013 0.000 2.584 94 A HA 0.474 4.799 4.320 0.008 0.000 0.239 94 A C 0.571 178.166 177.584 0.019 0.000 1.043 94 A CA 0.799 52.843 52.037 0.011 0.000 0.756 94 A CB -0.710 18.288 19.000 -0.004 0.000 0.963 94 A HN 0.492 nan 8.150 nan 0.000 0.511 95 G N 0.011 108.824 108.800 0.023 0.000 2.632 95 G HA2 0.675 4.640 3.960 0.008 0.000 0.292 95 G HA3 0.675 4.640 3.960 0.008 0.000 0.292 95 G C -0.872 174.049 174.900 0.036 0.000 1.465 95 G CA 0.150 45.267 45.100 0.029 0.000 0.824 95 G HN 2.058 nan 8.290 nan 0.000 0.509 96 V N -1.951 117.976 119.914 0.023 0.000 3.141 96 V HA 1.070 5.195 4.120 0.008 0.000 0.312 96 V C 0.092 176.248 176.094 0.103 0.000 1.157 96 V CA -0.463 61.863 62.300 0.043 0.000 1.041 96 V CB 1.749 33.523 31.823 -0.081 0.000 1.071 96 V HN 1.963 nan 8.190 nan 0.000 0.441 97 G N 1.137 109.965 108.800 0.047 0.000 2.740 97 G HA2 0.700 4.664 3.960 0.008 0.000 0.296 97 G HA3 0.700 4.664 3.960 0.008 0.000 0.296 97 G C -1.396 173.303 174.900 -0.336 0.000 1.439 97 G CA -0.891 44.060 45.100 -0.248 0.000 1.066 97 G HN 0.614 nan 8.290 nan 0.000 0.527 98 R N 1.546 121.703 120.500 -0.572 0.000 2.435 98 R HA 0.457 4.801 4.340 0.008 0.000 0.308 98 R C -1.373 174.589 176.300 -0.563 0.000 0.975 98 R CA -0.581 55.324 56.100 -0.324 0.000 0.867 98 R CB 1.248 31.487 30.300 -0.102 0.000 1.171 98 R HN 0.419 nan 8.270 nan 0.000 0.470 99 F N 0.118 120.022 119.950 -0.077 0.000 2.523 99 F HA 0.828 5.360 4.527 0.008 0.000 0.329 99 F C 1.054 176.809 175.800 -0.075 0.000 1.061 99 F CA -0.562 57.401 58.000 -0.063 0.000 0.967 99 F CB 2.448 41.384 39.000 -0.107 0.000 1.218 99 F HN 0.604 nan 8.300 nan 0.000 0.480 100 G N -0.165 108.666 108.800 0.052 0.000 2.321 100 G HA2 0.505 4.470 3.960 0.008 0.000 0.298 100 G HA3 0.505 4.470 3.960 0.008 0.000 0.298 100 G C -1.851 172.746 174.900 -0.505 0.000 1.385 100 G CA -0.484 44.447 45.100 -0.281 0.000 0.856 100 G HN 0.825 nan 8.290 nan 0.000 0.584 101 A N -0.235 122.195 122.820 -0.651 0.000 2.483 101 A HA 0.502 4.827 4.320 0.008 0.000 0.238 101 A C 1.790 179.316 177.584 -0.098 0.000 1.070 101 A CA 0.603 52.449 52.037 -0.319 0.000 0.770 101 A CB 0.445 19.352 19.000 -0.155 0.000 1.008 101 A HN 1.950 nan 8.150 nan 0.000 0.497 102 L N 3.133 124.356 121.223 0.000 0.000 2.034 102 L HA -0.264 4.081 4.340 0.008 0.000 0.217 102 L C 2.667 179.537 176.870 0.001 0.000 1.077 102 L CA 3.288 58.139 54.840 0.018 0.000 0.769 102 L CB -0.755 41.326 42.059 0.037 0.000 0.890 102 L HN 0.899 nan 8.230 nan 0.000 0.435 103 S N -2.195 113.502 115.700 -0.004 0.000 2.474 103 S HA -0.109 4.366 4.470 0.008 0.000 0.235 103 S C 1.448 176.039 174.600 -0.016 0.000 0.997 103 S CA 0.988 59.184 58.200 -0.007 0.000 0.949 103 S CB -0.598 62.601 63.200 -0.002 0.000 0.766 103 S HN 0.579 nan 8.310 nan 0.000 0.517 104 D N 1.036 121.417 120.400 -0.032 0.000 2.354 104 D HA 0.257 4.902 4.640 0.008 0.000 0.209 104 D C 0.346 176.631 176.300 -0.026 0.000 1.015 104 D CA 0.043 54.022 54.000 -0.034 0.000 0.867 104 D CB -0.003 40.763 40.800 -0.057 0.000 0.933 104 D HN 0.415 nan 8.370 nan 0.000 0.520 105 L N 1.585 122.798 121.223 -0.017 0.000 2.416 105 L HA 0.131 4.476 4.340 0.008 0.000 0.272 105 L C 1.194 178.074 176.870 0.017 0.000 1.161 105 L CA 0.034 54.876 54.840 0.003 0.000 0.845 105 L CB 0.715 42.787 42.059 0.022 0.000 1.119 105 L HN -0.038 nan 8.230 nan 0.000 0.464 106 T N -2.123 112.448 114.554 0.027 0.000 2.937 106 T HA 0.189 4.544 4.350 0.008 0.000 0.283 106 T C 0.773 175.513 174.700 0.068 0.000 1.012 106 T CA -0.744 61.374 62.100 0.030 0.000 0.997 106 T CB 1.730 70.608 68.868 0.016 0.000 1.136 106 T HN 0.709 nan 8.240 nan 0.000 0.551 107 E N -0.175 120.052 120.200 0.045 0.000 2.110 107 E HA -0.213 4.142 4.350 0.008 0.000 0.193 107 E C 1.836 178.516 176.600 0.132 0.000 0.988 107 E CA 1.076 57.515 56.400 0.065 0.000 0.804 107 E CB -0.035 29.672 29.700 0.012 0.000 0.745 107 E HN 0.746 nan 8.360 nan 0.000 0.458 108 E N 0.639 120.891 120.200 0.087 0.000 2.106 108 E HA -0.210 4.145 4.350 0.008 0.000 0.192 108 E C 1.457 178.130 176.600 0.123 0.000 0.984 108 E CA 1.312 57.766 56.400 0.089 0.000 0.806 108 E CB -0.037 29.681 29.700 0.030 0.000 0.750 108 E HN 0.344 nan 8.360 nan 0.000 0.458 109 D N -0.091 120.370 120.400 0.101 0.000 2.117 109 D HA -0.155 4.489 4.640 0.008 0.000 0.197 109 D C 1.765 178.148 176.300 0.138 0.000 0.987 109 D CA 0.747 54.805 54.000 0.097 0.000 0.829 109 D CB -0.494 40.336 40.800 0.050 0.000 0.961 109 D HN 0.203 nan 8.370 nan 0.000 0.460 110 F N 2.067 122.034 119.950 0.029 0.000 2.084 110 F HA -0.173 4.359 4.527 0.008 0.000 0.296 110 F C 1.882 177.704 175.800 0.038 0.000 1.111 110 F CA 1.401 59.413 58.000 0.020 0.000 1.224 110 F CB -0.053 38.950 39.000 0.005 0.000 0.991 110 F HN -0.217 nan 8.300 nan 0.000 0.471 111 D N -0.755 119.845 120.400 0.333 0.000 2.123 111 D HA -0.252 4.393 4.640 0.008 0.000 0.196 111 D C 2.036 178.397 176.300 0.102 0.000 0.992 111 D CA 1.629 55.759 54.000 0.216 0.000 0.833 111 D CB -0.928 39.997 40.800 0.208 0.000 0.954 111 D HN 0.401 nan 8.370 nan 0.000 0.455 112 Y N 1.799 122.101 120.300 0.003 0.000 2.165 112 Y HA -0.243 4.312 4.550 0.009 0.000 0.286 112 Y C 2.387 178.252 175.900 -0.059 0.000 1.155 112 Y CA 1.816 59.904 58.100 -0.020 0.000 1.164 112 Y CB -0.515 37.935 38.460 -0.017 0.000 0.978 112 Y HN -0.095 nan 8.280 nan 0.000 0.513 113 T N 0.577 115.080 114.554 -0.085 0.000 2.701 113 T HA -0.170 4.185 4.350 0.008 0.000 0.263 113 T C 1.889 176.434 174.700 -0.258 0.000 1.040 113 T CA 1.799 63.778 62.100 -0.202 0.000 1.147 113 T CB -0.221 68.535 68.868 -0.186 0.000 0.865 113 T HN 0.221 nan 8.240 nan 0.000 0.426 114 M N 1.604 121.013 119.600 -0.319 0.000 2.175 114 M HA 0.020 4.505 4.480 0.008 0.000 0.264 114 M C 1.924 178.143 176.300 -0.135 0.000 1.063 114 M CA 1.098 56.233 55.300 -0.275 0.000 1.119 114 M CB -1.622 30.744 32.600 -0.390 0.000 1.377 114 M HN 0.330 nan 8.290 nan 0.000 0.415 115 N N -0.566 118.072 118.700 -0.104 0.000 2.205 115 N HA -0.130 4.615 4.740 0.008 0.000 0.186 115 N C 1.384 176.859 175.510 -0.060 0.000 1.015 115 N CA 1.653 54.677 53.050 -0.044 0.000 0.862 115 N CB 0.084 38.555 38.487 -0.028 0.000 0.986 115 N HN 0.361 nan 8.380 nan 0.000 0.429 116 T N -0.119 114.348 114.554 -0.145 0.000 2.898 116 T HA 0.056 4.410 4.350 0.008 0.000 0.241 116 T C 1.407 176.066 174.700 -0.069 0.000 1.024 116 T CA 0.462 62.488 62.100 -0.124 0.000 1.174 116 T CB -0.247 68.484 68.868 -0.228 0.000 0.873 116 T HN 0.245 nan 8.240 nan 0.000 0.422 117 N N 0.915 119.556 118.700 -0.099 0.000 2.104 117 N HA -0.014 4.731 4.740 0.008 0.000 0.190 117 N C 1.681 177.174 175.510 -0.028 0.000 1.024 117 N CA 0.999 54.011 53.050 -0.063 0.000 0.853 117 N CB -0.039 38.384 38.487 -0.107 0.000 1.008 117 N HN 0.252 nan 8.380 nan 0.000 0.424 118 L N 0.178 121.376 121.223 -0.041 0.000 2.453 118 L HA 0.068 4.413 4.340 0.008 0.000 0.190 118 L C 2.351 179.255 176.870 0.057 0.000 1.093 118 L CA 0.296 55.130 54.840 -0.010 0.000 0.834 118 L CB -0.260 41.762 42.059 -0.061 0.000 1.090 118 L HN -0.026 nan 8.230 nan 0.000 0.489 119 K N 0.611 121.056 120.400 0.075 0.000 1.985 119 K HA -0.127 4.198 4.320 0.008 0.000 0.210 119 K C 1.967 178.749 176.600 0.302 0.000 1.047 119 K CA 1.662 58.076 56.287 0.211 0.000 0.932 119 K CB -0.409 32.215 32.500 0.206 0.000 0.716 119 K HN 0.276 nan 8.250 nan 0.000 0.439 120 G N -0.204 108.707 108.800 0.185 0.000 2.440 120 G HA2 -0.238 3.727 3.960 0.008 0.000 0.218 120 G HA3 -0.238 3.727 3.960 0.008 0.000 0.218 120 G C 1.430 176.414 174.900 0.141 0.000 1.154 120 G CA 1.481 46.680 45.100 0.166 0.000 0.767 120 G HN 0.363 nan 8.290 nan 0.000 0.552 121 T N 0.644 115.264 114.554 0.110 0.000 2.746 121 T HA -0.122 4.233 4.350 0.008 0.000 0.267 121 T C 1.909 176.671 174.700 0.103 0.000 1.039 121 T CA 1.174 63.336 62.100 0.104 0.000 1.142 121 T CB -0.260 68.686 68.868 0.130 0.000 0.866 121 T HN 0.265 nan 8.240 nan 0.000 0.444 122 F N 1.181 121.098 119.950 -0.055 0.000 2.084 122 F HA 0.005 4.537 4.527 0.007 0.000 0.296 122 F C 1.672 177.307 175.800 -0.276 0.000 1.111 122 F CA 1.052 58.924 58.000 -0.214 0.000 1.224 122 F CB -0.498 38.247 39.000 -0.426 0.000 0.991 122 F HN 0.078 nan 8.300 nan 0.000 0.471 123 F N -0.225 119.709 119.950 -0.026 0.000 2.234 123 F HA -0.104 4.427 4.527 0.007 0.000 0.299 123 F C 2.101 177.813 175.800 -0.147 0.000 1.087 123 F CA 0.919 58.839 58.000 -0.135 0.000 1.340 123 F CB -0.972 38.059 39.000 0.051 0.000 1.031 123 F HN 0.068 nan 8.300 nan 0.000 0.500 124 L N -0.403 120.846 121.223 0.043 0.000 2.109 124 L HA -0.118 4.227 4.340 0.008 0.000 0.207 124 L C 2.228 179.060 176.870 -0.063 0.000 1.086 124 L CA 1.932 56.775 54.840 0.005 0.000 0.760 124 L CB -1.204 40.860 42.059 0.007 0.000 0.910 124 L HN 0.036 nan 8.230 nan 0.000 0.437 125 T N -0.824 113.656 114.554 -0.123 0.000 2.737 125 T HA -0.243 4.111 4.350 0.008 0.000 0.265 125 T C 1.718 176.316 174.700 -0.170 0.000 1.038 125 T CA 1.639 63.663 62.100 -0.125 0.000 1.144 125 T CB -0.182 68.639 68.868 -0.079 0.000 0.866 125 T HN 0.487 nan 8.240 nan 0.000 0.434 126 Q N 0.730 120.292 119.800 -0.396 0.000 2.061 126 Q HA -0.170 4.175 4.340 0.008 0.000 0.204 126 Q C 2.473 178.408 176.000 -0.108 0.000 0.984 126 Q CA 1.787 57.367 55.803 -0.371 0.000 0.846 126 Q CB -0.322 28.057 28.738 -0.598 0.000 0.902 126 Q HN 0.535 nan 8.270 nan 0.000 0.421 127 A N 0.639 123.420 122.820 -0.065 0.000 1.873 127 A HA -0.123 4.202 4.320 0.008 0.000 0.215 127 A C 2.049 179.625 177.584 -0.013 0.000 1.186 127 A CA 1.296 53.326 52.037 -0.011 0.000 0.616 127 A CB -0.608 18.400 19.000 0.014 0.000 0.823 127 A HN 0.457 nan 8.150 nan 0.000 0.442 128 L N -2.219 118.996 121.223 -0.012 0.000 2.240 128 L HA -0.014 4.331 4.340 0.008 0.000 0.211 128 L C 2.372 179.233 176.870 -0.016 0.000 1.106 128 L CA 0.753 55.580 54.840 -0.022 0.000 0.793 128 L CB -0.416 41.627 42.059 -0.026 0.000 0.927 128 L HN 0.476 nan 8.230 nan 0.000 0.446 129 F N 1.414 121.301 119.950 -0.105 0.000 2.216 129 F HA -0.174 4.357 4.527 0.008 0.000 0.300 129 F C 2.401 178.148 175.800 -0.088 0.000 1.085 129 F CA 0.921 58.865 58.000 -0.094 0.000 1.326 129 F CB -0.187 38.743 39.000 -0.117 0.000 1.027 129 F HN 0.003 nan 8.300 nan 0.000 0.497 130 A N 0.342 123.089 122.820 -0.121 0.000 1.948 130 A HA -0.184 4.141 4.320 0.008 0.000 0.220 130 A C 2.054 179.491 177.584 -0.246 0.000 1.177 130 A CA 2.032 53.965 52.037 -0.173 0.000 0.636 130 A CB -1.079 17.885 19.000 -0.060 0.000 0.815 130 A HN 0.410 nan 8.150 nan 0.000 0.449 131 L N -1.075 120.026 121.223 -0.203 0.000 2.056 131 L HA -0.085 4.260 4.340 0.008 0.000 0.207 131 L C 2.756 179.460 176.870 -0.277 0.000 1.078 131 L CA 1.780 56.504 54.840 -0.193 0.000 0.749 131 L CB -0.617 41.356 42.059 -0.144 0.000 0.901 131 L HN 0.365 nan 8.230 nan 0.000 0.433 132 M N -1.162 118.228 119.600 -0.349 0.000 2.213 132 M HA -0.223 4.262 4.480 0.008 0.000 0.263 132 M C 2.247 178.265 176.300 -0.470 0.000 1.062 132 M CA 1.478 56.558 55.300 -0.368 0.000 1.105 132 M CB -0.422 31.991 32.600 -0.312 0.000 1.385 132 M HN 0.295 nan 8.290 nan 0.000 0.417 133 E N 0.740 120.519 120.200 -0.702 0.000 2.110 133 E HA -0.197 4.158 4.350 0.008 0.000 0.193 133 E C 1.976 178.261 176.600 -0.526 0.000 0.988 133 E CA 1.215 57.244 56.400 -0.619 0.000 0.804 133 E CB 0.169 29.507 29.700 -0.603 0.000 0.745 133 E HN 0.459 nan 8.360 nan 0.000 0.458 134 R N -0.196 120.057 120.500 -0.411 0.000 2.153 134 R HA -0.050 4.295 4.340 0.008 0.000 0.218 134 R C 2.370 178.458 176.300 -0.353 0.000 1.072 134 R CA 1.182 57.068 56.100 -0.357 0.000 0.990 134 R CB -0.004 30.180 30.300 -0.194 0.000 0.889 134 R HN 0.232 nan 8.270 nan 0.000 0.452 135 Q N -0.593 119.049 119.800 -0.264 0.000 2.331 135 Q HA -0.017 4.328 4.340 0.008 0.000 0.203 135 Q C -0.257 175.729 176.000 -0.023 0.000 0.944 135 Q CA 0.350 56.096 55.803 -0.095 0.000 0.892 135 Q CB 0.343 29.049 28.738 -0.053 0.000 0.983 135 Q HN 0.351 nan 8.270 nan 0.000 0.482 136 H N -0.115 118.925 119.070 -0.051 0.000 2.839 136 H HA -0.122 4.438 4.556 0.007 0.000 0.298 136 H C -0.794 174.527 175.328 -0.011 0.000 1.224 136 H CA 1.170 57.200 56.048 -0.030 0.000 1.144 136 H CB -1.865 27.891 29.762 -0.009 0.000 1.372 136 H HN 0.388 nan 8.280 nan 0.000 0.408 137 S N -2.052 113.678 115.700 0.050 0.000 2.565 137 S HA 0.717 5.192 4.470 0.008 0.000 0.274 137 S C 0.027 174.634 174.600 0.013 0.000 1.144 137 S CA 0.119 58.351 58.200 0.053 0.000 0.849 137 S CB 2.712 65.964 63.200 0.087 0.000 1.103 137 S HN 1.261 nan 8.310 nan 0.000 0.455 138 G N 0.568 109.406 108.800 0.064 0.000 2.345 138 G HA2 0.402 4.367 3.960 0.008 0.000 0.310 138 G HA3 0.402 4.367 3.960 0.008 0.000 0.310 138 G C -1.859 173.157 174.900 0.192 0.000 1.476 138 G CA -0.783 44.378 45.100 0.101 0.000 0.978 138 G HN 1.292 nan 8.290 nan 0.000 0.656 139 H N -0.422 118.745 119.070 0.162 0.000 2.877 139 H HA 0.658 5.219 4.556 0.008 0.000 0.347 139 H C -0.615 174.781 175.328 0.114 0.000 1.042 139 H CA -0.920 55.221 56.048 0.155 0.000 1.276 139 H CB 1.304 31.275 29.762 0.347 0.000 1.681 139 H HN 0.491 nan 8.280 nan 0.000 0.521 140 I N 5.518 126.270 120.570 0.302 0.000 2.406 140 I HA 0.229 4.404 4.170 0.008 0.000 0.290 140 I C -0.988 175.126 176.117 -0.005 0.000 0.999 140 I CA -0.582 60.774 61.300 0.093 0.000 1.124 140 I CB 1.277 39.270 38.000 -0.012 0.000 1.289 140 I HN 0.393 nan 8.210 nan 0.000 0.441 141 F N 5.365 125.256 119.950 -0.098 0.000 2.450 141 F HA 0.542 5.074 4.527 0.008 0.000 0.332 141 F C -0.421 175.249 175.800 -0.217 0.000 1.093 141 F CA -0.448 57.533 58.000 -0.031 0.000 1.003 141 F CB 1.384 40.360 39.000 -0.039 0.000 1.151 141 F HN 0.160 nan 8.300 nan 0.000 0.474 142 F N 4.012 124.085 119.950 0.206 0.000 2.477 142 F HA 0.442 4.973 4.527 0.007 0.000 0.335 142 F C -0.429 175.445 175.800 0.124 0.000 1.130 142 F CA -0.911 57.162 58.000 0.122 0.000 0.948 142 F CB 1.273 40.308 39.000 0.059 0.000 1.154 142 F HN 0.087 nan 8.300 nan 0.000 0.439 143 I N 4.028 124.745 120.570 0.245 0.000 2.269 143 I HA 0.128 4.303 4.170 0.008 0.000 0.293 143 I C 0.998 177.213 176.117 0.164 0.000 1.106 143 I CA -0.060 61.349 61.300 0.181 0.000 1.248 143 I CB 0.013 38.087 38.000 0.124 0.000 1.444 143 I HN 0.732 nan 8.210 nan 0.000 0.497 144 T N 2.205 116.846 114.554 0.146 0.000 3.074 144 T HA 0.403 4.758 4.350 0.008 0.000 0.181 144 T C 0.634 175.388 174.700 0.089 0.000 0.714 144 T CA 0.012 62.163 62.100 0.084 0.000 2.341 144 T CB 0.819 69.705 68.868 0.030 0.000 2.346 144 T HN 0.501 nan 8.240 nan 0.000 0.391 145 S N -1.428 114.321 115.700 0.082 0.000 2.710 145 S HA 0.209 4.684 4.470 0.008 0.000 0.274 145 S C 0.607 175.285 174.600 0.129 0.000 1.029 145 S CA -0.151 58.132 58.200 0.138 0.000 0.864 145 S CB 0.625 63.947 63.200 0.203 0.000 1.103 145 S HN 1.266 nan 8.310 nan 0.000 0.460 146 V N 1.256 121.283 119.914 0.187 0.000 2.913 146 V HA 0.264 4.389 4.120 0.008 0.000 0.260 146 V C 2.153 178.415 176.094 0.281 0.000 1.098 146 V CA 1.976 64.396 62.300 0.200 0.000 1.121 146 V CB -1.404 30.573 31.823 0.257 0.000 0.714 146 V HN 1.240 nan 8.190 nan 0.000 0.487 147 A N 0.191 123.236 122.820 0.376 0.000 2.239 147 A HA 0.496 4.821 4.320 0.008 0.000 0.209 147 A C 2.181 179.942 177.584 0.295 0.000 1.171 147 A CA 1.095 53.438 52.037 0.510 0.000 0.768 147 A CB -0.529 18.821 19.000 0.583 0.000 0.790 147 A HN 0.877 nan 8.150 nan 0.000 0.478 148 A N -0.677 122.150 122.820 0.012 0.000 2.178 148 A HA 0.187 4.512 4.320 0.008 0.000 0.211 148 A C 1.838 178.808 177.584 -1.023 0.000 1.157 148 A CA 1.677 53.532 52.037 -0.304 0.000 0.780 148 A CB -0.285 18.595 19.000 -0.200 0.000 0.828 148 A HN 0.724 nan 8.150 nan 0.000 0.476 149 T N -4.382 109.801 114.554 -0.618 0.000 3.041 149 T HA 0.332 4.687 4.350 0.008 0.000 0.276 149 T C 0.107 174.732 174.700 -0.126 0.000 0.948 149 T CA -0.039 61.693 62.100 -0.614 0.000 0.885 149 T CB -0.035 68.661 68.868 -0.287 0.000 1.175 149 T HN 0.259 nan 8.240 nan 0.000 0.529 150 K N 0.919 121.380 120.400 0.101 0.000 2.464 150 K HA 0.774 5.099 4.320 0.008 0.000 0.253 150 K C -1.306 175.364 176.600 0.118 0.000 0.933 150 K CA -0.763 55.577 56.287 0.088 0.000 0.801 150 K CB 2.245 34.696 32.500 -0.081 0.000 1.271 150 K HN 0.189 nan 8.250 nan 0.000 0.430 151 A N 3.019 125.805 122.820 -0.056 0.000 2.282 151 A HA 0.767 5.092 4.320 0.008 0.000 0.319 151 A C -1.287 176.067 177.584 -0.383 0.000 1.121 151 A CA -0.483 51.525 52.037 -0.049 0.000 0.836 151 A CB 0.211 19.194 19.000 -0.029 0.000 1.146 151 A HN 0.555 nan 8.150 nan 0.000 0.494 152 F N -0.179 119.869 119.950 0.164 0.000 2.578 152 F HA 0.454 4.986 4.527 0.008 0.000 0.311 152 F C 1.288 177.174 175.800 0.143 0.000 1.094 152 F CA -0.744 57.341 58.000 0.142 0.000 0.923 152 F CB 2.172 41.270 39.000 0.164 0.000 1.230 152 F HN 0.751 nan 8.300 nan 0.000 0.450 153 R N 0.247 120.903 120.500 0.261 0.000 2.133 153 R HA -0.205 4.140 4.340 0.008 0.000 0.245 153 R C 0.807 177.324 176.300 0.361 0.000 1.137 153 R CA 2.056 58.292 56.100 0.225 0.000 0.947 153 R CB -0.431 29.946 30.300 0.129 0.000 0.865 153 R HN 0.712 nan 8.270 nan 0.000 0.437 154 H N -0.938 118.255 119.070 0.206 0.000 2.538 154 H HA 0.185 4.746 4.556 0.008 0.000 0.286 154 H C 0.229 175.740 175.328 0.304 0.000 1.035 154 H CA -0.430 55.742 56.048 0.207 0.000 1.169 154 H CB 0.562 30.428 29.762 0.174 0.000 1.417 154 H HN 0.079 nan 8.280 nan 0.000 0.567 155 S N 0.010 115.975 115.700 0.442 0.000 2.624 155 S HA -0.019 4.456 4.470 0.008 0.000 0.246 155 S C 1.753 176.515 174.600 0.270 0.000 1.072 155 S CA -0.121 58.339 58.200 0.433 0.000 1.045 155 S CB 0.466 64.041 63.200 0.626 0.000 0.851 155 S HN 0.467 nan 8.310 nan 0.000 0.480 156 S N 2.227 118.033 115.700 0.176 0.000 2.353 156 S HA -0.109 4.366 4.470 0.008 0.000 0.222 156 S C 1.658 176.295 174.600 0.062 0.000 1.035 156 S CA 0.980 59.237 58.200 0.095 0.000 1.025 156 S CB -0.590 62.655 63.200 0.075 0.000 0.902 156 S HN 0.556 nan 8.310 nan 0.000 0.440 157 I N -0.135 120.467 120.570 0.054 0.000 2.286 157 I HA -0.078 4.097 4.170 0.008 0.000 0.245 157 I C 2.587 178.684 176.117 -0.033 0.000 1.104 157 I CA 1.481 62.782 61.300 0.003 0.000 1.397 157 I CB -0.450 37.545 38.000 -0.009 0.000 1.072 157 I HN 0.260 nan 8.210 nan 0.000 0.417 158 Y N 1.154 121.357 120.300 -0.163 0.000 2.181 158 Y HA -0.312 4.243 4.550 0.009 0.000 0.288 158 Y C 2.704 178.614 175.900 0.017 0.000 1.146 158 Y CA 1.423 59.430 58.100 -0.155 0.000 1.164 158 Y CB -0.506 37.803 38.460 -0.252 0.000 0.982 158 Y HN 0.180 nan 8.280 nan 0.000 0.515 159 C N 0.023 119.397 119.300 0.123 0.000 2.440 159 C HA -0.200 4.265 4.460 0.008 0.000 0.278 159 C C 2.805 177.793 174.990 -0.002 0.000 1.295 159 C CA 1.293 60.382 59.018 0.118 0.000 1.738 159 C CB -1.244 26.570 27.740 0.122 0.000 1.987 159 C HN 0.613 nan 8.230 nan 0.000 0.492 160 M N 1.334 120.886 119.600 -0.080 0.000 2.108 160 M HA -0.162 4.323 4.480 0.008 0.000 0.261 160 M C 2.498 178.760 176.300 -0.064 0.000 1.066 160 M CA 2.291 57.538 55.300 -0.089 0.000 1.107 160 M CB -0.534 32.031 32.600 -0.057 0.000 1.356 160 M HN 0.622 nan 8.290 nan 0.000 0.406 161 S N -0.113 115.507 115.700 -0.133 0.000 2.387 161 S HA -0.074 4.401 4.470 0.008 0.000 0.226 161 S C 1.923 176.440 174.600 -0.138 0.000 1.026 161 S CA 0.706 58.806 58.200 -0.165 0.000 0.972 161 S CB -0.154 62.908 63.200 -0.230 0.000 0.814 161 S HN 0.296 nan 8.310 nan 0.000 0.477 162 K N 0.365 120.665 120.400 -0.167 0.000 2.116 162 K HA 0.198 4.523 4.320 0.008 0.000 0.203 162 K C 1.688 178.303 176.600 0.024 0.000 1.052 162 K CA 0.635 56.846 56.287 -0.126 0.000 0.952 162 K CB -0.701 31.655 32.500 -0.239 0.000 0.729 162 K HN 0.438 nan 8.250 nan 0.000 0.446 163 F N 1.258 121.144 119.950 -0.107 0.000 2.134 163 F HA -0.101 4.431 4.527 0.008 0.000 0.299 163 F C 2.447 178.195 175.800 -0.086 0.000 1.097 163 F CA 1.531 59.489 58.000 -0.070 0.000 1.264 163 F CB -1.050 37.922 39.000 -0.046 0.000 1.001 163 F HN 0.140 nan 8.300 nan 0.000 0.479 164 G N -0.942 107.921 108.800 0.105 0.000 2.440 164 G HA2 -0.253 3.712 3.960 0.008 0.000 0.218 164 G HA3 -0.253 3.712 3.960 0.008 0.000 0.218 164 G C 1.548 176.421 174.900 -0.046 0.000 1.154 164 G CA 0.648 45.752 45.100 0.007 0.000 0.767 164 G HN 0.346 nan 8.290 nan 0.000 0.552 165 Q N -0.476 119.289 119.800 -0.058 0.000 2.124 165 Q HA -0.070 4.274 4.340 0.008 0.000 0.202 165 Q C 2.628 178.521 176.000 -0.178 0.000 0.977 165 Q CA 1.028 56.777 55.803 -0.089 0.000 0.850 165 Q CB -0.167 28.544 28.738 -0.045 0.000 0.901 165 Q HN 0.458 nan 8.270 nan 0.000 0.429 166 R N 0.261 120.671 120.500 -0.151 0.000 2.096 166 R HA -0.129 4.216 4.340 0.008 0.000 0.235 166 R C 2.217 178.410 176.300 -0.179 0.000 1.127 166 R CA 1.336 57.322 56.100 -0.190 0.000 0.968 166 R CB -0.385 29.801 30.300 -0.190 0.000 0.861 166 R HN 0.317 nan 8.270 nan 0.000 0.440 167 G N 1.219 109.947 108.800 -0.120 0.000 2.418 167 G HA2 -0.276 3.689 3.960 0.008 0.000 0.217 167 G HA3 -0.276 3.689 3.960 0.008 0.000 0.217 167 G C 1.269 176.092 174.900 -0.127 0.000 1.158 167 G CA 0.713 45.756 45.100 -0.096 0.000 0.771 167 G HN 0.323 nan 8.290 nan 0.000 0.545 168 L N 0.846 121.973 121.223 -0.161 0.000 2.056 168 L HA 0.032 4.377 4.340 0.008 0.000 0.207 168 L C 2.911 179.585 176.870 -0.327 0.000 1.078 168 L CA 1.382 56.119 54.840 -0.171 0.000 0.749 168 L CB -0.619 41.372 42.059 -0.112 0.000 0.901 168 L HN 0.076 nan 8.230 nan 0.000 0.433 169 V N 0.093 119.681 119.914 -0.544 0.000 2.252 169 V HA -0.286 3.839 4.120 0.008 0.000 0.249 169 V C 2.700 178.613 176.094 -0.302 0.000 1.056 169 V CA 2.023 63.928 62.300 -0.659 0.000 1.022 169 V CB -0.776 30.686 31.823 -0.601 0.000 0.641 169 V HN 0.472 nan 8.190 nan 0.000 0.445 170 E N 0.040 120.116 120.200 -0.208 0.000 2.153 170 E HA -0.162 4.193 4.350 0.008 0.000 0.194 170 E C 2.312 178.865 176.600 -0.079 0.000 0.988 170 E CA 1.785 58.113 56.400 -0.120 0.000 0.811 170 E CB -0.590 29.052 29.700 -0.097 0.000 0.746 170 E HN 0.643 nan 8.360 nan 0.000 0.466 171 T N 1.310 115.822 114.554 -0.071 0.000 2.812 171 T HA -0.074 4.281 4.350 0.008 0.000 0.264 171 T C 1.810 176.541 174.700 0.052 0.000 1.042 171 T CA 0.879 62.984 62.100 0.009 0.000 1.140 171 T CB -0.031 68.858 68.868 0.035 0.000 0.870 171 T HN 0.049 nan 8.240 nan 0.000 0.445 172 M N 1.273 120.836 119.600 -0.061 0.000 2.213 172 M HA 0.015 4.499 4.480 0.008 0.000 0.263 172 M C 2.176 178.452 176.300 -0.039 0.000 1.062 172 M CA 1.254 56.485 55.300 -0.115 0.000 1.105 172 M CB -1.049 31.459 32.600 -0.152 0.000 1.385 172 M HN 0.232 nan 8.290 nan 0.000 0.417 173 R N 0.056 120.537 120.500 -0.030 0.000 2.120 173 R HA -0.081 4.264 4.340 0.008 0.000 0.234 173 R C 2.234 178.537 176.300 0.005 0.000 1.123 173 R CA 1.037 57.130 56.100 -0.011 0.000 0.975 173 R CB -0.513 29.768 30.300 -0.031 0.000 0.866 173 R HN 0.373 nan 8.270 nan 0.000 0.446 174 L N -0.930 120.291 121.223 -0.002 0.000 2.093 174 L HA -0.181 4.164 4.340 0.008 0.000 0.208 174 L C 2.007 178.827 176.870 -0.082 0.000 1.085 174 L CA 1.401 56.205 54.840 -0.060 0.000 0.755 174 L CB -0.482 41.507 42.059 -0.118 0.000 0.904 174 L HN 0.157 nan 8.230 nan 0.000 0.435 175 Y N -0.231 120.036 120.300 -0.055 0.000 2.243 175 Y HA -0.093 4.460 4.550 0.006 0.000 0.293 175 Y C 2.684 178.676 175.900 0.155 0.000 1.124 175 Y CA 1.017 59.124 58.100 0.011 0.000 1.159 175 Y CB -0.452 37.891 38.460 -0.195 0.000 1.008 175 Y HN 0.077 nan 8.280 nan 0.000 0.527 176 A N 1.101 124.069 122.820 0.246 0.000 1.902 176 A HA -0.249 4.076 4.320 0.008 0.000 0.217 176 A C 2.161 179.851 177.584 0.178 0.000 1.181 176 A CA 2.001 54.210 52.037 0.285 0.000 0.623 176 A CB -0.733 18.373 19.000 0.177 0.000 0.818 176 A HN 0.586 nan 8.150 nan 0.000 0.443 177 R N -0.143 120.415 120.500 0.097 0.000 2.241 177 R HA -0.022 4.323 4.340 0.008 0.000 0.224 177 R C 1.417 177.753 176.300 0.060 0.000 1.101 177 R CA 1.719 57.852 56.100 0.055 0.000 0.995 177 R CB -0.301 30.010 30.300 0.018 0.000 0.870 177 R HN 0.426 nan 8.270 nan 0.000 0.463 178 K N -0.341 120.115 120.400 0.093 0.000 2.361 178 K HA 0.148 4.473 4.320 0.008 0.000 0.194 178 K C 0.319 176.998 176.600 0.133 0.000 1.032 178 K CA 0.293 56.631 56.287 0.085 0.000 1.048 178 K CB 0.690 33.234 32.500 0.073 0.000 0.842 178 K HN 0.180 nan 8.250 nan 0.000 0.526 179 C N 1.018 120.431 119.300 0.189 0.000 2.994 179 C HA 0.233 4.698 4.460 0.008 0.000 0.284 179 C C 0.533 175.638 174.990 0.192 0.000 1.404 179 C CA -0.740 58.428 59.018 0.249 0.000 1.775 179 C CB -1.539 26.327 27.740 0.210 0.000 2.458 179 C HN 0.637 nan 8.230 nan 0.000 0.593 180 N N 0.759 119.530 118.700 0.118 0.000 2.725 180 N HA -0.171 4.574 4.740 0.008 0.000 0.249 180 N C -0.583 174.967 175.510 0.066 0.000 1.103 180 N CA 0.204 53.297 53.050 0.072 0.000 0.707 180 N CB -0.427 38.100 38.487 0.066 0.000 1.043 180 N HN 0.378 nan 8.380 nan 0.000 0.553 181 V N 1.367 121.339 119.914 0.096 0.000 2.547 181 V HA 0.444 4.569 4.120 0.008 0.000 0.299 181 V C 0.619 176.724 176.094 0.018 0.000 1.040 181 V CA -0.512 61.845 62.300 0.095 0.000 0.913 181 V CB 1.753 33.719 31.823 0.239 0.000 0.992 181 V HN 0.132 nan 8.190 nan 0.000 0.449 182 R N 4.387 124.817 120.500 -0.116 0.000 2.368 182 R HA 0.614 4.959 4.340 0.008 0.000 0.302 182 R C -1.208 174.948 176.300 -0.240 0.000 1.002 182 R CA -0.708 55.196 56.100 -0.326 0.000 0.929 182 R CB 1.437 31.250 30.300 -0.811 0.000 1.073 182 R HN 0.433 nan 8.270 nan 0.000 0.464 183 I N 2.523 123.014 120.570 -0.132 0.000 2.410 183 I HA 0.233 4.408 4.170 0.008 0.000 0.286 183 I C -0.221 175.892 176.117 -0.007 0.000 1.009 183 I CA -0.359 60.953 61.300 0.019 0.000 1.111 183 I CB 1.779 39.823 38.000 0.074 0.000 1.262 183 I HN 0.540 nan 8.210 nan 0.000 0.443 184 T N 4.336 118.885 114.554 -0.008 0.000 2.792 184 T HA 0.264 4.619 4.350 0.008 0.000 0.280 184 T C -0.489 174.303 174.700 0.153 0.000 0.990 184 T CA -0.458 61.633 62.100 -0.015 0.000 0.960 184 T CB 1.834 70.548 68.868 -0.258 0.000 0.939 184 T HN 0.382 nan 8.240 nan 0.000 0.439 185 D N 3.305 123.789 120.400 0.140 0.000 2.441 185 D HA 0.321 4.966 4.640 0.008 0.000 0.231 185 D C -0.554 175.836 176.300 0.150 0.000 1.073 185 D CA -0.463 53.630 54.000 0.156 0.000 0.850 185 D CB 0.981 41.809 40.800 0.047 0.000 1.062 185 D HN 0.180 nan 8.370 nan 0.000 0.524 186 V N 4.690 124.724 119.914 0.201 0.000 2.406 186 V HA 0.254 4.379 4.120 0.008 0.000 0.272 186 V C 0.206 176.376 176.094 0.127 0.000 1.043 186 V CA -0.411 61.989 62.300 0.167 0.000 0.915 186 V CB 1.158 33.095 31.823 0.190 0.000 0.988 186 V HN 0.414 nan 8.190 nan 0.000 0.466 187 Q N 7.072 126.932 119.800 0.099 0.000 2.523 187 Q HA 0.366 4.711 4.340 0.008 0.000 0.251 187 Q C -2.622 173.438 176.000 0.100 0.000 1.033 187 Q CA -1.482 54.376 55.803 0.091 0.000 0.746 187 Q CB 2.285 31.060 28.738 0.061 0.000 1.189 187 Q HN 0.533 nan 8.270 nan 0.000 0.508 188 P HA 0.277 nan 4.420 nan 0.000 0.285 188 P C -0.221 177.163 177.300 0.140 0.000 1.269 188 P CA -0.159 63.010 63.100 0.115 0.000 0.844 188 P CB 1.773 33.539 31.700 0.109 0.000 1.094 189 G N 0.461 109.336 108.800 0.125 0.000 2.630 189 G HA2 0.480 4.445 3.960 0.008 0.000 0.223 189 G HA3 0.480 4.445 3.960 0.008 0.000 0.223 189 G C -0.440 174.544 174.900 0.140 0.000 1.434 189 G CA -0.567 44.613 45.100 0.134 0.000 1.057 189 G HN 0.605 nan 8.290 nan 0.000 0.570 190 A N -0.999 121.889 122.820 0.114 0.000 2.545 190 A HA 0.463 4.788 4.320 0.008 0.000 0.253 190 A C -0.263 177.324 177.584 0.005 0.000 1.074 190 A CA 0.140 52.237 52.037 0.101 0.000 0.760 190 A CB -0.193 18.732 19.000 -0.126 0.000 1.005 190 A HN 0.748 nan 8.150 nan 0.000 0.506 191 V N 3.954 123.923 119.914 0.091 0.000 2.487 191 V HA 0.171 4.296 4.120 0.008 0.000 0.298 191 V C -0.544 175.546 176.094 -0.007 0.000 1.028 191 V CA -0.605 61.725 62.300 0.049 0.000 0.860 191 V CB 1.474 33.365 31.823 0.113 0.000 0.991 191 V HN 0.768 nan 8.190 nan 0.000 0.427 192 Y N 5.465 125.646 120.300 -0.197 0.000 2.637 192 Y HA 0.474 5.029 4.550 0.008 0.000 0.350 192 Y C 0.617 176.501 175.900 -0.026 0.000 1.069 192 Y CA 0.215 58.190 58.100 -0.210 0.000 1.397 192 Y CB 0.048 38.395 38.460 -0.187 0.000 1.163 192 Y HN 0.887 nan 8.280 nan 0.000 0.527 193 T N 3.004 117.415 114.554 -0.239 0.000 2.787 193 T HA 0.400 4.755 4.350 0.008 0.000 0.297 193 T C -2.361 172.259 174.700 -0.133 0.000 1.221 193 T CA -1.943 60.035 62.100 -0.204 0.000 1.006 193 T CB 1.844 70.724 68.868 0.019 0.000 1.328 193 T HN 0.137 nan 8.240 nan 0.000 0.509 194 P HA 0.018 nan 4.420 nan 0.000 0.223 194 P C 1.624 178.945 177.300 0.035 0.000 1.144 194 P CA 0.688 63.766 63.100 -0.037 0.000 0.783 194 P CB -0.051 31.630 31.700 -0.031 0.000 0.771 195 M N -2.386 117.249 119.600 0.059 0.000 2.279 195 M HA -0.152 4.333 4.480 0.008 0.000 0.264 195 M C 1.026 177.286 176.300 -0.066 0.000 1.062 195 M CA 1.833 57.135 55.300 0.004 0.000 1.099 195 M CB -0.266 32.319 32.600 -0.026 0.000 1.394 195 M HN -0.053 nan 8.290 nan 0.000 0.426 196 W N 0.322 121.591 121.300 -0.051 0.000 2.737 196 W HA 0.292 4.957 4.660 0.008 0.000 0.262 196 W C 1.697 178.209 176.519 -0.011 0.000 1.282 196 W CA 1.045 58.363 57.345 -0.047 0.000 1.386 196 W CB -0.564 28.888 29.460 -0.013 0.000 1.099 196 W HN 0.537 nan 8.180 nan 0.000 0.621 197 G N 0.862 109.776 108.800 0.191 0.000 2.565 197 G HA2 -0.483 3.482 3.960 0.008 0.000 0.295 197 G HA3 -0.483 3.482 3.960 0.008 0.000 0.295 197 G C 1.272 176.274 174.900 0.170 0.000 1.165 197 G CA 2.384 47.562 45.100 0.131 0.000 0.977 197 G HN 0.434 nan 8.290 nan 0.000 0.546 198 K N -0.445 120.038 120.400 0.138 0.000 2.269 198 K HA 0.452 4.777 4.320 0.008 0.000 0.230 198 K C 2.915 179.607 176.600 0.154 0.000 0.812 198 K CA 4.073 60.434 56.287 0.124 0.000 0.996 198 K CB -1.583 30.973 32.500 0.094 0.000 0.541 198 K HN 2.940 nan 8.250 nan 0.000 0.801 199 V N -1.302 118.688 119.914 0.126 0.000 3.418 199 V HA 0.305 4.429 4.120 0.008 0.000 0.479 199 V C 0.052 176.132 176.094 -0.024 0.000 0.682 199 V CA 1.523 63.858 62.300 0.059 0.000 2.011 199 V CB -2.670 29.219 31.823 0.111 0.000 2.457 199 V HN 1.745 nan 8.190 nan 0.000 0.501 200 D N 2.711 123.082 120.400 -0.049 0.000 2.363 200 D HA 0.677 5.322 4.640 0.008 0.000 0.240 200 D C 1.280 177.506 176.300 -0.124 0.000 1.236 200 D CA 1.282 55.244 54.000 -0.065 0.000 0.927 200 D CB 0.441 41.212 40.800 -0.049 0.000 1.150 200 D HN 2.333 nan 8.370 nan 0.000 0.458 201 D N -1.314 119.021 120.400 -0.109 0.000 2.117 201 D HA 0.071 4.715 4.640 0.008 0.000 0.197 201 D C 2.232 178.445 176.300 -0.145 0.000 0.987 201 D CA 2.651 56.570 54.000 -0.135 0.000 0.829 201 D CB -1.085 39.659 40.800 -0.093 0.000 0.961 201 D HN 0.855 nan 8.370 nan 0.000 0.460 202 E N -0.616 119.518 120.200 -0.111 0.000 2.204 202 E HA 0.025 4.380 4.350 0.008 0.000 0.194 202 E C 1.971 178.493 176.600 -0.130 0.000 0.989 202 E CA 1.280 57.618 56.400 -0.103 0.000 0.824 202 E CB -0.621 29.035 29.700 -0.073 0.000 0.756 202 E HN 0.703 nan 8.360 nan 0.000 0.477 203 M N -0.297 119.212 119.600 -0.151 0.000 2.200 203 M HA -0.135 4.350 4.480 0.008 0.000 0.265 203 M C 2.443 178.579 176.300 -0.274 0.000 1.066 203 M CA 1.403 56.590 55.300 -0.189 0.000 1.127 203 M CB 0.082 32.579 32.600 -0.171 0.000 1.379 203 M HN 0.370 nan 8.290 nan 0.000 0.420 204 Q N -0.240 119.362 119.800 -0.331 0.000 2.170 204 Q HA -0.116 4.229 4.340 0.008 0.000 0.203 204 Q C 1.937 177.749 176.000 -0.313 0.000 0.976 204 Q CA 1.483 57.008 55.803 -0.464 0.000 0.858 204 Q CB -0.281 28.071 28.738 -0.643 0.000 0.907 204 Q HN 0.649 nan 8.270 nan 0.000 0.433 205 A N 0.595 123.280 122.820 -0.225 0.000 2.121 205 A HA -0.040 4.285 4.320 0.008 0.000 0.218 205 A C 1.611 179.114 177.584 -0.136 0.000 1.154 205 A CA 0.708 52.650 52.037 -0.157 0.000 0.679 205 A CB -0.134 18.794 19.000 -0.121 0.000 0.795 205 A HN 0.270 nan 8.150 nan 0.000 0.458 206 L N -0.767 120.361 121.223 -0.158 0.000 2.791 206 L HA 0.332 4.677 4.340 0.008 0.000 0.239 206 L C -0.007 176.768 176.870 -0.158 0.000 1.203 206 L CA -0.164 54.596 54.840 -0.133 0.000 1.002 206 L CB -0.240 41.746 42.059 -0.122 0.000 1.295 206 L HN 0.373 nan 8.230 nan 0.000 0.504 207 M N -0.605 118.886 119.600 -0.181 0.000 2.690 207 M HA 0.467 4.952 4.480 0.008 0.000 0.302 207 M C -0.470 175.768 176.300 -0.103 0.000 1.234 207 M CA -0.487 54.703 55.300 -0.184 0.000 0.853 207 M CB 2.729 35.157 32.600 -0.286 0.000 1.748 207 M HN -0.064 nan 8.290 nan 0.000 0.469 208 M N 1.275 120.836 119.600 -0.064 0.000 2.267 208 M HA 0.508 4.993 4.480 0.008 0.000 0.303 208 M C -0.517 175.783 176.300 -0.001 0.000 1.164 208 M CA -0.395 54.890 55.300 -0.024 0.000 1.060 208 M CB 0.942 33.541 32.600 -0.002 0.000 1.455 208 M HN 0.460 nan 8.290 nan 0.000 0.483 209 M N 0.682 120.288 119.600 0.010 0.000 2.537 209 M HA 0.324 4.809 4.480 0.008 0.000 0.324 209 M C -1.871 174.440 176.300 0.018 0.000 1.187 209 M CA -2.473 52.846 55.300 0.031 0.000 0.993 209 M CB 0.754 33.370 32.600 0.026 0.000 1.666 209 M HN 0.210 nan 8.290 nan 0.000 0.461 210 P HA -0.211 nan 4.420 nan 0.000 0.216 210 P C 1.088 178.378 177.300 -0.017 0.000 1.153 210 P CA 1.543 64.644 63.100 0.001 0.000 0.858 210 P CB -0.016 31.679 31.700 -0.009 0.000 0.789 211 E N -0.292 119.896 120.200 -0.020 0.000 2.265 211 E HA -0.214 4.140 4.350 0.008 0.000 0.196 211 E C 1.007 177.583 176.600 -0.040 0.000 0.996 211 E CA 1.325 57.703 56.400 -0.037 0.000 0.832 211 E CB -1.163 28.517 29.700 -0.032 0.000 0.756 211 E HN 0.279 nan 8.360 nan 0.000 0.491 212 D N 1.059 121.445 120.400 -0.024 0.000 2.178 212 D HA -0.082 4.563 4.640 0.008 0.000 0.202 212 D C 1.979 178.266 176.300 -0.022 0.000 0.974 212 D CA 0.731 54.719 54.000 -0.020 0.000 0.841 212 D CB 0.008 40.803 40.800 -0.008 0.000 0.953 212 D HN 0.255 nan 8.370 nan 0.000 0.478 213 I N 0.814 121.372 120.570 -0.020 0.000 2.480 213 I HA -0.008 4.167 4.170 0.008 0.000 0.251 213 I C 2.415 178.494 176.117 -0.063 0.000 1.124 213 I CA 0.380 61.669 61.300 -0.018 0.000 1.444 213 I CB -1.338 36.664 38.000 0.004 0.000 1.098 213 I HN -0.131 nan 8.210 nan 0.000 0.428 214 A N 1.336 124.101 122.820 -0.092 0.000 1.933 214 A HA -0.111 4.214 4.320 0.008 0.000 0.218 214 A C 2.605 180.063 177.584 -0.209 0.000 1.175 214 A CA 1.957 53.893 52.037 -0.168 0.000 0.628 214 A CB -0.736 18.171 19.000 -0.155 0.000 0.814 214 A HN 0.388 nan 8.150 nan 0.000 0.444 215 A N 0.413 123.148 122.820 -0.142 0.000 1.873 215 A HA -0.091 4.234 4.320 0.008 0.000 0.218 215 A C 0.296 177.804 177.584 -0.126 0.000 1.193 215 A CA 2.009 53.965 52.037 -0.135 0.000 0.629 215 A CB -1.792 17.157 19.000 -0.085 0.000 0.826 215 A HN 0.457 nan 8.150 nan 0.000 0.447 216 P HA -0.072 nan 4.420 nan 0.000 0.218 216 P C 1.595 178.882 177.300 -0.022 0.000 1.149 216 P CA 1.094 64.178 63.100 -0.026 0.000 0.817 216 P CB -0.106 31.599 31.700 0.010 0.000 0.785 217 V N -0.412 119.434 119.914 -0.113 0.000 2.261 217 V HA -0.198 3.927 4.120 0.008 0.000 0.246 217 V C 2.436 178.321 176.094 -0.348 0.000 1.047 217 V CA 1.814 63.978 62.300 -0.228 0.000 1.015 217 V CB -1.170 30.382 31.823 -0.452 0.000 0.642 217 V HN -0.036 nan 8.190 nan 0.000 0.446 218 V N -0.509 119.099 119.914 -0.510 0.000 2.427 218 V HA -0.228 3.897 4.120 0.008 0.000 0.248 218 V C 2.582 178.575 176.094 -0.169 0.000 1.051 218 V CA 1.585 63.531 62.300 -0.590 0.000 1.048 218 V CB -0.654 30.712 31.823 -0.761 0.000 0.666 218 V HN 0.522 nan 8.190 nan 0.000 0.456 219 Q N -0.018 119.719 119.800 -0.105 0.000 2.124 219 Q HA -0.130 4.215 4.340 0.008 0.000 0.202 219 Q C 2.441 178.482 176.000 0.068 0.000 0.977 219 Q CA 1.873 57.663 55.803 -0.020 0.000 0.850 219 Q CB -0.707 28.022 28.738 -0.014 0.000 0.901 219 Q HN 0.653 nan 8.270 nan 0.000 0.429 220 A N -0.075 122.838 122.820 0.155 0.000 1.902 220 A HA -0.208 4.117 4.320 0.008 0.000 0.217 220 A C 1.982 179.803 177.584 0.394 0.000 1.181 220 A CA 1.361 53.572 52.037 0.289 0.000 0.623 220 A CB -0.822 18.440 19.000 0.436 0.000 0.818 220 A HN 0.405 nan 8.150 nan 0.000 0.443 221 Y N 0.450 120.940 120.300 0.316 0.000 2.242 221 Y HA -0.041 4.513 4.550 0.008 0.000 0.291 221 Y C 1.741 177.719 175.900 0.130 0.000 1.137 221 Y CA 1.476 59.760 58.100 0.307 0.000 1.181 221 Y CB -0.171 38.470 38.460 0.301 0.000 0.989 221 Y HN 0.206 nan 8.280 nan 0.000 0.527 222 L N 0.445 121.649 121.223 -0.031 0.000 2.610 222 L HA -0.072 4.272 4.340 0.008 0.000 0.232 222 L C 0.899 177.713 176.870 -0.093 0.000 1.149 222 L CA 0.140 54.869 54.840 -0.185 0.000 0.872 222 L CB -0.507 41.449 42.059 -0.172 0.000 0.992 222 L HN 0.168 nan 8.230 nan 0.000 0.447 223 Q N 1.616 121.401 119.800 -0.025 0.000 2.432 223 Q HA 0.134 4.479 4.340 0.008 0.000 0.264 223 Q C -1.912 174.069 176.000 -0.031 0.000 1.035 223 Q CA -1.329 54.472 55.803 -0.003 0.000 0.908 223 Q CB 0.280 29.037 28.738 0.032 0.000 1.280 223 Q HN 0.044 nan 8.270 nan 0.000 0.455 224 P HA -0.059 nan 4.420 nan 0.000 0.269 224 P C 0.483 177.768 177.300 -0.026 0.000 1.215 224 P CA 0.232 63.324 63.100 -0.013 0.000 0.780 224 P CB 0.500 32.201 31.700 0.002 0.000 0.898 225 S N 2.832 118.517 115.700 -0.025 0.000 2.440 225 S HA -0.239 4.236 4.470 0.008 0.000 0.238 225 S C 1.660 176.242 174.600 -0.030 0.000 1.010 225 S CA 1.081 59.262 58.200 -0.031 0.000 0.972 225 S CB -0.881 62.312 63.200 -0.011 0.000 0.774 225 S HN 0.632 nan 8.310 nan 0.000 0.501 226 R N 0.886 121.375 120.500 -0.019 0.000 2.189 226 R HA 0.080 4.425 4.340 0.008 0.000 0.223 226 R C -0.030 176.257 176.300 -0.023 0.000 1.092 226 R CA 1.099 57.189 56.100 -0.017 0.000 0.989 226 R CB -0.738 29.557 30.300 -0.009 0.000 0.876 226 R HN 0.274 nan 8.270 nan 0.000 0.457 227 T N 0.832 115.371 114.554 -0.027 0.000 2.841 227 T HA 0.438 4.793 4.350 0.008 0.000 0.283 227 T C -1.420 173.255 174.700 -0.042 0.000 1.000 227 T CA -0.704 61.380 62.100 -0.025 0.000 0.977 227 T CB 2.418 71.281 68.868 -0.008 0.000 0.979 227 T HN 0.028 nan 8.240 nan 0.000 0.446 228 V N 3.964 123.849 119.914 -0.048 0.000 2.487 228 V HA 0.548 4.673 4.120 0.008 0.000 0.298 228 V C -0.660 175.421 176.094 -0.021 0.000 1.028 228 V CA -0.637 61.619 62.300 -0.073 0.000 0.860 228 V CB 1.670 33.416 31.823 -0.129 0.000 0.991 228 V HN 0.727 nan 8.190 nan 0.000 0.427 229 V N 7.618 127.545 119.914 0.022 0.000 2.338 229 V HA 0.241 4.366 4.120 0.008 0.000 0.255 229 V C 1.230 177.344 176.094 0.033 0.000 1.082 229 V CA 0.176 62.505 62.300 0.049 0.000 0.951 229 V CB 0.356 32.242 31.823 0.104 0.000 1.102 229 V HN 1.034 nan 8.190 nan 0.000 0.489 230 E N 3.150 123.356 120.200 0.011 0.000 2.106 230 E HA -0.047 4.308 4.350 0.008 0.000 0.192 230 E C 0.248 176.863 176.600 0.025 0.000 0.984 230 E CA 0.850 57.252 56.400 0.003 0.000 0.806 230 E CB 0.406 30.101 29.700 -0.009 0.000 0.750 230 E HN 0.746 nan 8.360 nan 0.000 0.458 231 E N -0.009 120.211 120.200 0.034 0.000 2.343 231 E HA 0.482 4.837 4.350 0.008 0.000 0.278 231 E C -1.042 175.592 176.600 0.057 0.000 0.910 231 E CA -0.360 56.066 56.400 0.044 0.000 0.757 231 E CB 2.567 32.279 29.700 0.019 0.000 1.218 231 E HN -0.053 nan 8.360 nan 0.000 0.435 232 I N 3.268 123.882 120.570 0.073 0.000 2.500 232 I HA 0.397 4.572 4.170 0.008 0.000 0.286 232 I C -0.820 175.337 176.117 0.067 0.000 1.063 232 I CA -0.532 60.811 61.300 0.072 0.000 1.062 232 I CB 1.464 39.521 38.000 0.094 0.000 1.223 232 I HN 0.345 nan 8.210 nan 0.000 0.435 233 I N 7.024 127.625 120.570 0.053 0.000 2.362 233 I HA 0.458 4.633 4.170 0.008 0.000 0.289 233 I C -0.944 175.204 176.117 0.053 0.000 0.994 233 I CA -0.628 60.704 61.300 0.054 0.000 1.158 233 I CB 1.592 39.619 38.000 0.044 0.000 1.315 233 I HN 0.311 nan 8.210 nan 0.000 0.451 234 L N 7.245 128.504 121.223 0.060 0.000 2.386 234 L HA 0.658 5.003 4.340 0.008 0.000 0.271 234 L C -0.212 176.693 176.870 0.060 0.000 0.993 234 L CA -0.375 54.496 54.840 0.052 0.000 0.819 234 L CB 1.889 43.975 42.059 0.046 0.000 1.294 234 L HN 0.506 nan 8.230 nan 0.000 0.414 235 R N 1.368 121.897 120.500 0.048 0.000 2.764 235 R HA 0.607 4.951 4.340 0.008 0.000 0.270 235 R C -2.688 173.628 176.300 0.028 0.000 1.014 235 R CA -1.892 54.239 56.100 0.051 0.000 0.904 235 R CB 2.115 32.453 30.300 0.063 0.000 1.236 235 R HN 0.303 nan 8.270 nan 0.000 0.466 236 P HA 0.105 nan 4.420 nan 0.000 0.271 236 P C 0.209 177.510 177.300 0.003 0.000 1.218 236 P CA -0.064 63.033 63.100 -0.005 0.000 0.780 236 P CB 0.676 32.361 31.700 -0.025 0.000 0.901 237 T N 0.036 114.587 114.554 -0.004 0.000 2.803 237 T HA -0.142 4.213 4.350 0.008 0.000 0.269 237 T C 1.516 176.218 174.700 0.003 0.000 1.052 237 T CA 2.075 64.175 62.100 0.000 0.000 1.136 237 T CB -0.577 68.288 68.868 -0.006 0.000 0.864 237 T HN 0.575 nan 8.240 nan 0.000 0.467 238 S N 0.187 115.885 115.700 -0.003 0.000 2.603 238 S HA 0.446 4.921 4.470 0.008 0.000 0.220 238 S C 1.216 175.825 174.600 0.014 0.000 0.967 238 S CA 0.066 58.266 58.200 0.000 0.000 0.920 238 S CB -0.323 62.870 63.200 -0.011 0.000 0.773 238 S HN 0.844 nan 8.310 nan 0.000 0.529 239 G N 1.055 109.869 108.800 0.024 0.000 2.610 239 G HA2 -0.089 3.876 3.960 0.008 0.000 0.304 239 G HA3 -0.089 3.876 3.960 0.008 0.000 0.304 239 G C -1.535 173.404 174.900 0.064 0.000 1.309 239 G CA -0.561 44.568 45.100 0.048 0.000 0.906 239 G HN 0.289 nan 8.290 nan 0.000 0.521 240 D N 0.222 120.691 120.400 0.115 0.000 2.399 240 D HA 0.400 5.044 4.640 0.008 0.000 0.241 240 D C 1.681 178.048 176.300 0.112 0.000 1.133 240 D CA 0.133 54.227 54.000 0.157 0.000 0.890 240 D CB 0.586 41.590 40.800 0.341 0.000 1.201 240 D HN 0.551 nan 8.370 nan 0.000 0.432 241 I N 0.000 120.614 120.570 0.073 0.000 2.984 241 I HA 0.000 4.175 4.170 0.008 0.000 0.288 241 I CA 0.000 61.322 61.300 0.037 0.000 1.566 241 I CB 0.000 38.005 38.000 0.009 0.000 1.214 241 I HN 0.000 nan 8.210 nan 0.000 0.494