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 3b9x_1_D DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVAXXIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYIK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.630 176.600 0.050 0.000 0.988 3 K CA 0.000 56.319 56.287 0.053 0.000 0.838 3 K CB 0.000 32.527 32.500 0.045 0.000 1.064 4 R N 3.039 123.575 120.500 0.060 0.000 2.202 4 R HA 0.225 4.562 4.340 -0.006 0.000 0.334 4 R C -0.418 175.917 176.300 0.059 0.000 1.036 4 R CA -0.505 55.628 56.100 0.055 0.000 0.878 4 R CB 0.862 31.197 30.300 0.059 0.000 1.067 4 R HN 0.413 nan 8.270 nan 0.000 0.457 5 K N 3.786 124.216 120.400 0.049 0.000 2.379 5 K HA 0.205 4.522 4.320 -0.006 0.000 0.284 5 K C 0.552 177.185 176.600 0.054 0.000 1.044 5 K CA 0.187 56.505 56.287 0.051 0.000 0.974 5 K CB 0.448 32.970 32.500 0.038 0.000 0.962 5 K HN 0.533 nan 8.250 nan 0.000 0.474 6 I N -0.384 120.226 120.570 0.067 0.000 2.828 6 I HA 0.523 4.689 4.170 -0.006 0.000 0.302 6 I C -0.887 175.282 176.117 0.087 0.000 1.101 6 I CA -1.134 60.208 61.300 0.070 0.000 1.031 6 I CB 1.743 39.790 38.000 0.078 0.000 1.231 6 I HN 0.394 nan 8.210 nan 0.000 0.427 7 I N 5.052 125.672 120.570 0.082 0.000 2.362 7 I HA 0.338 4.505 4.170 -0.006 0.000 0.289 7 I C -0.960 175.216 176.117 0.098 0.000 0.994 7 I CA -0.756 60.615 61.300 0.118 0.000 1.158 7 I CB 1.849 39.920 38.000 0.119 0.000 1.315 7 I HN 0.454 nan 8.210 nan 0.000 0.451 8 L N 6.913 128.199 121.223 0.104 0.000 2.257 8 L HA 0.399 4.735 4.340 -0.006 0.000 0.290 8 L C -0.660 176.256 176.870 0.077 0.000 1.044 8 L CA 0.174 55.065 54.840 0.085 0.000 0.810 8 L CB 0.948 43.058 42.059 0.085 0.000 1.193 8 L HN 0.474 nan 8.230 nan 0.000 0.425 9 D N 4.535 124.972 120.400 0.062 0.000 2.303 9 D HA 0.610 5.246 4.640 -0.006 0.000 0.236 9 D C -0.922 175.402 176.300 0.040 0.000 1.068 9 D CA -0.134 53.895 54.000 0.049 0.000 0.830 9 D CB 0.743 41.568 40.800 0.041 0.000 1.109 9 D HN 0.813 nan 8.370 nan 0.000 0.496 10 C N 2.521 121.840 119.300 0.031 0.000 3.321 10 C HA 0.729 5.186 4.460 -0.006 0.000 0.329 10 C C -1.546 173.449 174.990 0.008 0.000 1.394 10 C CA -0.885 58.149 59.018 0.027 0.000 1.291 10 C CB 1.783 29.543 27.740 0.033 0.000 1.606 10 C HN 0.649 nan 8.230 nan 0.000 0.463 11 D N -0.797 119.603 120.400 0.001 0.000 2.861 11 D HA 0.347 4.983 4.640 -0.006 0.000 0.357 11 D C -2.980 173.280 176.300 -0.067 0.000 1.250 11 D CA -1.176 52.812 54.000 -0.020 0.000 0.802 11 D CB 0.162 40.970 40.800 0.014 0.000 1.141 11 D HN 0.413 nan 8.370 nan 0.000 0.489 12 P HA 0.404 nan 4.420 nan 0.000 0.271 12 P C 0.632 177.836 177.300 -0.159 0.000 1.216 12 P CA 0.732 63.772 63.100 -0.099 0.000 0.771 12 P CB 0.881 32.534 31.700 -0.079 0.000 0.864 13 G N 2.047 110.712 108.800 -0.225 0.000 3.434 13 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.686 13 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.686 13 G C 0.205 175.074 174.900 -0.052 0.000 1.099 13 G CA -0.593 44.382 45.100 -0.208 0.000 0.931 13 G HN 0.560 nan 8.290 nan 0.000 0.520 14 H N 1.140 120.359 119.070 0.247 0.000 2.293 14 H HA -0.070 4.483 4.556 -0.006 0.000 0.300 14 H C 2.503 177.913 175.328 0.137 0.000 1.082 14 H CA 2.467 58.635 56.048 0.199 0.000 1.308 14 H CB 0.262 30.165 29.762 0.235 0.000 1.375 14 H HN 0.682 nan 8.280 nan 0.000 0.495 15 D N 0.365 120.952 120.400 0.312 0.000 2.234 15 D HA -0.115 4.522 4.640 -0.006 0.000 0.205 15 D C 1.056 177.458 176.300 0.170 0.000 0.962 15 D CA 1.023 55.158 54.000 0.224 0.000 0.855 15 D CB -0.483 40.476 40.800 0.265 0.000 0.951 15 D HN 0.399 nan 8.370 nan 0.000 0.500 16 D N 1.883 122.366 120.400 0.137 0.000 2.133 16 D HA -0.144 4.493 4.640 -0.006 0.000 0.195 16 D C 2.221 178.567 176.300 0.076 0.000 0.997 16 D CA 2.245 56.297 54.000 0.088 0.000 0.840 16 D CB -0.249 40.574 40.800 0.038 0.000 0.947 16 D HN 0.347 nan 8.370 nan 0.000 0.452 17 A N 0.719 123.577 122.820 0.063 0.000 1.908 17 A HA -0.172 4.145 4.320 -0.006 0.000 0.218 17 A C 2.025 179.660 177.584 0.084 0.000 1.181 17 A CA 1.008 53.078 52.037 0.056 0.000 0.627 17 A CB -0.524 18.503 19.000 0.045 0.000 0.818 17 A HN 0.124 nan 8.150 nan 0.000 0.445 18 I N 0.163 120.798 120.570 0.109 0.000 2.226 18 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 18 I C 2.915 179.130 176.117 0.164 0.000 1.100 18 I CA 1.338 62.730 61.300 0.155 0.000 1.374 18 I CB -1.853 36.258 38.000 0.184 0.000 1.057 18 I HN 0.346 nan 8.210 nan 0.000 0.413 19 A N 1.181 124.092 122.820 0.152 0.000 1.908 19 A HA -0.180 4.137 4.320 -0.006 0.000 0.218 19 A C 2.427 180.088 177.584 0.129 0.000 1.181 19 A CA 1.556 53.679 52.037 0.144 0.000 0.627 19 A CB -0.882 18.197 19.000 0.131 0.000 0.818 19 A HN 0.382 nan 8.150 nan 0.000 0.445 20 I N -0.769 119.867 120.570 0.109 0.000 2.208 20 I HA -0.295 3.871 4.170 -0.006 0.000 0.245 20 I C 2.762 178.961 176.117 0.136 0.000 1.097 20 I CA 1.670 63.032 61.300 0.103 0.000 1.363 20 I CB -0.265 37.777 38.000 0.069 0.000 1.051 20 I HN 0.429 nan 8.210 nan 0.000 0.413 21 M N 0.556 120.234 119.600 0.131 0.000 2.086 21 M HA -0.229 4.248 4.480 -0.006 0.000 0.261 21 M C 2.361 178.823 176.300 0.270 0.000 1.067 21 M CA 2.079 57.470 55.300 0.151 0.000 1.116 21 M CB -0.383 32.247 32.600 0.049 0.000 1.348 21 M HN 0.191 nan 8.290 nan 0.000 0.407 22 M N -0.119 119.605 119.600 0.207 0.000 2.067 22 M HA -0.144 4.332 4.480 -0.006 0.000 0.260 22 M C 2.351 178.764 176.300 0.189 0.000 1.069 22 M CA 1.932 57.348 55.300 0.193 0.000 1.117 22 M CB -0.834 31.848 32.600 0.136 0.000 1.334 22 M HN 0.420 nan 8.290 nan 0.000 0.407 23 A N 0.483 123.400 122.820 0.162 0.000 1.908 23 A HA -0.088 4.228 4.320 -0.006 0.000 0.218 23 A C 2.340 180.012 177.584 0.146 0.000 1.181 23 A CA 2.046 54.169 52.037 0.144 0.000 0.627 23 A CB -0.966 18.108 19.000 0.124 0.000 0.818 23 A HN 0.532 nan 8.150 nan 0.000 0.445 24 A N -1.186 121.731 122.820 0.163 0.000 2.067 24 A HA -0.036 4.281 4.320 -0.006 0.000 0.219 24 A C 2.034 179.675 177.584 0.094 0.000 1.158 24 A CA 2.176 54.299 52.037 0.143 0.000 0.661 24 A CB -0.215 18.897 19.000 0.187 0.000 0.801 24 A HN 0.412 nan 8.150 nan 0.000 0.452 25 K N -0.711 119.753 120.400 0.106 0.000 2.287 25 K HA 0.081 4.397 4.320 -0.006 0.000 0.199 25 K C 0.506 177.108 176.600 0.002 0.000 1.061 25 K CA 0.269 56.531 56.287 -0.042 0.000 0.976 25 K CB -0.354 32.081 32.500 -0.108 0.000 0.898 25 K HN 0.528 nan 8.250 nan 0.000 0.492 26 H N 1.946 121.025 119.070 0.014 0.000 2.848 26 H HA 0.090 4.643 4.556 -0.005 0.000 0.317 26 H C -1.765 173.572 175.328 0.015 0.000 1.046 26 H CA -1.322 54.736 56.048 0.017 0.000 1.470 26 H CB 1.292 31.080 29.762 0.044 0.000 1.483 26 H HN 0.050 nan 8.280 nan 0.000 0.548 27 P HA -0.137 nan 4.420 nan 0.000 0.225 27 P C 0.617 177.954 177.300 0.063 0.000 1.148 27 P CA 1.275 64.324 63.100 -0.085 0.000 0.779 27 P CB 0.175 31.776 31.700 -0.166 0.000 0.780 28 A N -0.808 122.181 122.820 0.281 0.000 2.208 28 A HA 0.100 4.416 4.320 -0.006 0.000 0.209 28 A C 1.012 178.705 177.584 0.182 0.000 1.161 28 A CA 0.528 52.725 52.037 0.267 0.000 0.782 28 A CB -0.390 18.814 19.000 0.340 0.000 0.816 28 A HN 0.045 nan 8.150 nan 0.000 0.477 29 I N 0.564 121.245 120.570 0.185 0.000 2.406 29 I HA 0.271 4.438 4.170 -0.006 0.000 0.290 29 I C -1.157 175.019 176.117 0.099 0.000 0.999 29 I CA -1.069 60.307 61.300 0.127 0.000 1.124 29 I CB 1.381 39.461 38.000 0.132 0.000 1.289 29 I HN 0.013 nan 8.210 nan 0.000 0.441 30 D N 6.659 127.107 120.400 0.081 0.000 2.467 30 D HA 0.206 4.843 4.640 -0.006 0.000 0.220 30 D C -0.681 175.666 176.300 0.079 0.000 1.103 30 D CA -0.444 53.598 54.000 0.070 0.000 0.886 30 D CB 0.654 41.488 40.800 0.058 0.000 1.025 30 D HN 0.290 nan 8.370 nan 0.000 0.514 31 L N 5.395 126.668 121.223 0.084 0.000 2.312 31 L HA 0.234 4.570 4.340 -0.006 0.000 0.287 31 L C 0.687 177.619 176.870 0.103 0.000 1.091 31 L CA -0.066 54.831 54.840 0.095 0.000 0.846 31 L CB 0.339 42.455 42.059 0.096 0.000 1.219 31 L HN 0.484 nan 8.230 nan 0.000 0.439 32 L N 4.506 125.802 121.223 0.122 0.000 2.141 32 L HA 0.246 4.583 4.340 -0.006 0.000 0.209 32 L C 1.150 178.147 176.870 0.213 0.000 1.094 32 L CA 0.765 55.701 54.840 0.160 0.000 0.763 32 L CB -0.664 41.495 42.059 0.167 0.000 0.908 32 L HN 0.828 nan 8.230 nan 0.000 0.437 33 G N -0.565 108.358 108.800 0.205 0.000 2.355 33 G HA2 0.443 4.400 3.960 -0.006 0.000 0.296 33 G HA3 0.443 4.400 3.960 -0.006 0.000 0.296 33 G C -1.735 173.255 174.900 0.150 0.000 1.507 33 G CA -0.716 44.492 45.100 0.180 0.000 0.823 33 G HN -0.094 nan 8.290 nan 0.000 0.569 34 I N 1.429 122.061 120.570 0.104 0.000 2.406 34 I HA 0.498 4.665 4.170 -0.006 0.000 0.290 34 I C 0.340 176.516 176.117 0.099 0.000 0.999 34 I CA -0.748 60.603 61.300 0.084 0.000 1.124 34 I CB 2.423 40.445 38.000 0.037 0.000 1.289 34 I HN 0.616 nan 8.210 nan 0.000 0.441 35 T N 4.635 119.244 114.554 0.091 0.000 2.823 35 T HA 0.665 5.012 4.350 -0.006 0.000 0.279 35 T C -0.375 174.343 174.700 0.031 0.000 0.998 35 T CA -0.736 61.409 62.100 0.075 0.000 0.994 35 T CB 1.558 70.477 68.868 0.085 0.000 0.960 35 T HN 0.178 nan 8.240 nan 0.000 0.448 36 I N 2.885 123.455 120.570 0.001 0.000 2.460 36 I HA 0.621 4.788 4.170 -0.006 0.000 0.298 36 I C -0.130 175.972 176.117 -0.025 0.000 0.989 36 I CA -1.151 60.138 61.300 -0.019 0.000 1.173 36 I CB 1.596 39.572 38.000 -0.041 0.000 1.338 36 I HN 0.572 nan 8.210 nan 0.000 0.456 37 V N 4.707 124.613 119.914 -0.014 0.000 2.962 37 V HA 0.791 4.908 4.120 -0.006 0.000 0.313 37 V C 0.066 176.157 176.094 -0.006 0.000 1.099 37 V CA -0.570 61.724 62.300 -0.009 0.000 0.971 37 V CB 2.119 33.942 31.823 -0.000 0.000 1.028 37 V HN 0.932 nan 8.190 nan 0.000 0.430 38 A N 3.430 126.248 122.820 -0.003 0.000 2.386 38 A HA 0.827 5.143 4.320 -0.006 0.000 0.248 38 A C 0.943 178.539 177.584 0.020 0.000 1.082 38 A CA 0.742 52.782 52.037 0.005 0.000 0.789 38 A CB 0.534 19.537 19.000 0.004 0.000 1.025 38 A HN 2.042 nan 8.150 nan 0.000 0.490 39 G N 0.008 108.847 108.800 0.065 0.000 2.440 39 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.114 39 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.114 39 G C 0.789 175.891 174.900 0.338 0.000 0.940 39 G CA 0.421 45.627 45.100 0.175 0.000 1.305 39 G HN 0.601 nan 8.290 nan 0.000 0.525 40 N N 0.056 118.864 118.700 0.181 0.000 2.089 40 N HA -0.114 4.623 4.740 -0.006 0.000 0.198 40 N C 0.836 176.344 175.510 -0.004 0.000 1.017 40 N CA 1.745 54.729 53.050 -0.110 0.000 0.880 40 N CB 0.017 38.266 38.487 -0.398 0.000 1.042 40 N HN 0.220 nan 8.380 nan 0.000 0.446 41 Q N -0.917 118.890 119.800 0.013 0.000 2.605 41 Q HA 0.193 4.529 4.340 -0.006 0.000 0.296 41 Q C -0.633 175.386 176.000 0.032 0.000 1.056 41 Q CA -0.464 55.359 55.803 0.032 0.000 0.778 41 Q CB 1.420 30.160 28.738 0.004 0.000 1.497 41 Q HN 0.228 nan 8.270 nan 0.000 0.443 42 T N -1.248 113.324 114.554 0.029 0.000 2.906 42 T HA 0.019 4.366 4.350 -0.006 0.000 0.320 42 T C 1.341 176.041 174.700 -0.000 0.000 1.088 42 T CA -0.200 61.910 62.100 0.018 0.000 1.120 42 T CB 0.306 69.185 68.868 0.018 0.000 1.000 42 T HN 0.527 nan 8.240 nan 0.000 0.550 43 L N 1.649 122.870 121.223 -0.003 0.000 2.083 43 L HA -0.082 4.254 4.340 -0.006 0.000 0.209 43 L C 2.389 179.243 176.870 -0.026 0.000 1.083 43 L CA 2.386 57.217 54.840 -0.015 0.000 0.752 43 L CB -1.140 40.912 42.059 -0.011 0.000 0.899 43 L HN 0.931 nan 8.230 nan 0.000 0.433 44 D N -0.523 119.865 120.400 -0.019 0.000 2.158 44 D HA -0.295 4.341 4.640 -0.006 0.000 0.197 44 D C 1.770 178.046 176.300 -0.039 0.000 0.995 44 D CA 1.948 55.932 54.000 -0.026 0.000 0.846 44 D CB -0.307 40.483 40.800 -0.016 0.000 0.941 44 D HN 0.470 nan 8.370 nan 0.000 0.456 45 K N -0.070 120.309 120.400 -0.036 0.000 2.098 45 K HA -0.022 4.295 4.320 -0.006 0.000 0.203 45 K C 2.542 179.100 176.600 -0.071 0.000 1.051 45 K CA 1.435 57.692 56.287 -0.049 0.000 0.957 45 K CB -0.183 32.297 32.500 -0.033 0.000 0.738 45 K HN 0.322 nan 8.250 nan 0.000 0.447 46 T N 0.646 115.163 114.554 -0.062 0.000 2.833 46 T HA -0.134 4.212 4.350 -0.006 0.000 0.269 46 T C 1.880 176.528 174.700 -0.087 0.000 1.054 46 T CA 0.840 62.894 62.100 -0.076 0.000 1.135 46 T CB -0.243 68.591 68.868 -0.056 0.000 0.869 46 T HN 0.029 nan 8.240 nan 0.000 0.466 47 L N 0.894 122.070 121.223 -0.079 0.000 2.027 47 L HA 0.195 4.532 4.340 -0.006 0.000 0.206 47 L C 2.378 179.180 176.870 -0.114 0.000 1.074 47 L CA 1.390 56.177 54.840 -0.088 0.000 0.745 47 L CB -0.692 41.321 42.059 -0.076 0.000 0.898 47 L HN 0.285 nan 8.230 nan 0.000 0.433 48 I N -0.051 120.448 120.570 -0.118 0.000 2.179 48 I HA -0.313 3.853 4.170 -0.006 0.000 0.242 48 I C 2.154 178.136 176.117 -0.225 0.000 1.088 48 I CA 1.257 62.466 61.300 -0.152 0.000 1.357 48 I CB -0.568 37.356 38.000 -0.126 0.000 1.051 48 I HN 0.381 nan 8.210 nan 0.000 0.409 49 N N 1.189 119.761 118.700 -0.213 0.000 2.069 49 N HA -0.158 4.579 4.740 -0.006 0.000 0.191 49 N C 1.910 177.267 175.510 -0.255 0.000 1.031 49 N CA 1.770 54.659 53.050 -0.268 0.000 0.852 49 N CB -1.020 37.351 38.487 -0.193 0.000 1.018 49 N HN 0.452 nan 8.380 nan 0.000 0.423 50 G N 1.602 110.299 108.800 -0.171 0.000 2.446 50 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.217 50 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.217 50 G C 1.733 176.542 174.900 -0.152 0.000 1.168 50 G CA 0.560 45.581 45.100 -0.132 0.000 0.771 50 G HN 0.233 nan 8.290 nan 0.000 0.551 51 L N 0.194 121.315 121.223 -0.170 0.000 2.017 51 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 51 L C 2.728 179.475 176.870 -0.205 0.000 1.073 51 L CA 1.374 56.116 54.840 -0.163 0.000 0.745 51 L CB -0.700 41.270 42.059 -0.148 0.000 0.894 51 L HN 0.289 nan 8.230 nan 0.000 0.432 52 N N -0.530 117.964 118.700 -0.344 0.000 2.060 52 N HA -0.222 4.514 4.740 -0.006 0.000 0.195 52 N C 1.821 177.076 175.510 -0.425 0.000 1.028 52 N CA 1.422 54.121 53.050 -0.584 0.000 0.861 52 N CB -0.198 37.516 38.487 -1.288 0.000 1.029 52 N HN 0.048 nan 8.380 nan 0.000 0.428 53 V N 0.807 120.536 119.914 -0.309 0.000 2.255 53 V HA -0.319 3.798 4.120 -0.006 0.000 0.247 53 V C 2.406 178.501 176.094 0.001 0.000 1.051 53 V CA 1.507 63.782 62.300 -0.041 0.000 1.018 53 V CB -0.510 31.297 31.823 -0.026 0.000 0.641 53 V HN 0.545 nan 8.190 nan 0.000 0.445 54 C N -0.823 118.457 119.300 -0.033 0.000 2.446 54 C HA -0.176 4.281 4.460 -0.006 0.000 0.277 54 C C 2.800 177.799 174.990 0.015 0.000 1.275 54 C CA 1.314 60.333 59.018 0.002 0.000 1.727 54 C CB -0.999 26.729 27.740 -0.019 0.000 2.010 54 C HN 0.688 nan 8.230 nan 0.000 0.486 55 Q N 1.477 121.269 119.800 -0.013 0.000 2.030 55 Q HA -0.290 4.046 4.340 -0.006 0.000 0.204 55 Q C 2.178 178.213 176.000 0.059 0.000 0.986 55 Q CA 2.186 57.996 55.803 0.011 0.000 0.843 55 Q CB -0.171 28.559 28.738 -0.013 0.000 0.904 55 Q HN 0.587 nan 8.270 nan 0.000 0.420 56 K N 0.187 120.651 120.400 0.106 0.000 2.063 56 K HA -0.111 4.206 4.320 -0.006 0.000 0.208 56 K C 1.601 178.252 176.600 0.085 0.000 1.048 56 K CA 1.445 57.819 56.287 0.145 0.000 0.928 56 K CB -0.146 32.525 32.500 0.285 0.000 0.713 56 K HN 0.336 nan 8.250 nan 0.000 0.442 57 L N 0.815 122.080 121.223 0.071 0.000 2.592 57 L HA 0.134 4.470 4.340 -0.006 0.000 0.227 57 L C -0.397 176.573 176.870 0.166 0.000 1.127 57 L CA 0.082 54.962 54.840 0.066 0.000 0.884 57 L CB -0.330 41.703 42.059 -0.044 0.000 1.065 57 L HN 0.272 nan 8.230 nan 0.000 0.457 58 E N 0.740 121.006 120.200 0.111 0.000 2.228 58 E HA -0.228 4.119 4.350 -0.006 0.000 0.213 58 E C -0.198 176.467 176.600 0.108 0.000 1.282 58 E CA 0.220 56.676 56.400 0.094 0.000 0.707 58 E CB -1.499 28.254 29.700 0.088 0.000 1.150 58 E HN 0.452 nan 8.360 nan 0.000 0.362 59 I N 1.389 122.023 120.570 0.106 0.000 2.371 59 I HA 0.076 4.243 4.170 -0.006 0.000 0.290 59 I C 0.696 176.842 176.117 0.048 0.000 1.028 59 I CA -0.309 61.051 61.300 0.100 0.000 1.345 59 I CB 0.673 38.743 38.000 0.117 0.000 1.407 59 I HN 0.106 nan 8.210 nan 0.000 0.501 60 N N 6.998 125.721 118.700 0.038 0.000 3.091 60 N HA 0.323 5.059 4.740 -0.006 0.000 0.255 60 N C -1.148 174.370 175.510 0.013 0.000 1.204 60 N CA -0.020 53.040 53.050 0.016 0.000 0.990 60 N CB 1.483 39.978 38.487 0.013 0.000 1.260 60 N HN 0.195 nan 8.380 nan 0.000 0.502 61 V N 2.374 122.289 119.914 0.001 0.000 2.733 61 V HA 0.369 4.486 4.120 -0.006 0.000 0.306 61 V C -2.240 173.820 176.094 -0.056 0.000 1.084 61 V CA -1.660 60.642 62.300 0.002 0.000 0.905 61 V CB 2.839 34.681 31.823 0.031 0.000 1.010 61 V HN 0.285 nan 8.190 nan 0.000 0.424 62 P HA 0.223 nan 4.420 nan 0.000 0.268 62 P C -0.893 176.191 177.300 -0.359 0.000 1.204 62 P CA 0.051 62.985 63.100 -0.276 0.000 0.768 62 P CB 0.568 32.095 31.700 -0.289 0.000 0.842 63 V N 4.728 124.362 119.914 -0.468 0.000 2.417 63 V HA 0.348 4.465 4.120 -0.006 0.000 0.291 63 V C -0.648 175.134 176.094 -0.519 0.000 1.024 63 V CA -0.443 61.650 62.300 -0.346 0.000 0.861 63 V CB 0.724 32.431 31.823 -0.195 0.000 0.985 63 V HN 0.402 nan 8.190 nan 0.000 0.436 64 Y N 2.315 122.487 120.300 -0.214 0.000 2.376 64 Y HA 0.710 5.257 4.550 -0.005 0.000 0.340 64 Y C 0.497 176.288 175.900 -0.183 0.000 0.965 64 Y CA -0.723 57.250 58.100 -0.212 0.000 1.078 64 Y CB 1.844 40.138 38.460 -0.276 0.000 1.193 64 Y HN 0.712 nan 8.280 nan 0.000 0.452 65 A N 2.116 124.899 122.820 -0.062 0.000 2.409 65 A HA 0.660 4.977 4.320 -0.006 0.000 0.262 65 A C 0.584 177.977 177.584 -0.318 0.000 1.113 65 A CA 0.518 52.475 52.037 -0.133 0.000 0.790 65 A CB -0.007 18.927 19.000 -0.109 0.000 1.046 65 A HN 0.947 nan 8.150 nan 0.000 0.496 66 G N 1.168 109.806 108.800 -0.269 0.000 3.341 66 G HA2 0.485 4.442 3.960 -0.006 0.000 0.177 66 G HA3 0.485 4.442 3.960 -0.006 0.000 0.177 66 G C 0.006 174.852 174.900 -0.089 0.000 1.236 66 G CA -0.708 44.172 45.100 -0.366 0.000 0.888 66 G HN 0.531 nan 8.290 nan 0.000 0.644 67 M N 2.648 122.285 119.600 0.063 0.000 2.268 67 M HA 0.182 4.659 4.480 -0.006 0.000 0.349 67 M C -1.635 174.693 176.300 0.046 0.000 1.485 67 M CA -2.111 53.251 55.300 0.104 0.000 1.094 67 M CB 0.971 33.616 32.600 0.076 0.000 1.843 67 M HN 0.219 nan 8.290 nan 0.000 0.460 68 P HA 0.048 nan 4.420 nan 0.000 0.255 68 P C -0.320 176.987 177.300 0.013 0.000 1.248 68 P CA 0.617 63.733 63.100 0.026 0.000 0.807 68 P CB 0.740 32.459 31.700 0.032 0.000 1.150 69 Q N -0.145 119.661 119.800 0.009 0.000 2.482 69 Q HA 0.374 4.710 4.340 -0.006 0.000 0.286 69 Q C -2.916 173.070 176.000 -0.023 0.000 1.007 69 Q CA -1.989 53.809 55.803 -0.009 0.000 0.801 69 Q CB 2.313 31.048 28.738 -0.005 0.000 1.455 69 Q HN -0.039 nan 8.270 nan 0.000 0.398 70 P HA 0.154 nan 4.420 nan 0.000 0.274 70 P C 0.869 178.144 177.300 -0.041 0.000 1.256 70 P CA -0.184 62.878 63.100 -0.064 0.000 0.795 70 P CB 0.510 32.147 31.700 -0.105 0.000 1.038 71 I N -2.245 118.301 120.570 -0.040 0.000 2.614 71 I HA -0.089 4.078 4.170 -0.006 0.000 0.258 71 I C 1.660 177.765 176.117 -0.020 0.000 1.189 71 I CA 1.675 62.960 61.300 -0.024 0.000 1.462 71 I CB -0.232 37.756 38.000 -0.020 0.000 1.092 71 I HN 0.185 nan 8.210 nan 0.000 0.442 72 M N 0.831 120.417 119.600 -0.023 0.000 1.904 72 M HA 0.198 4.675 4.480 -0.006 0.000 0.203 72 M C 0.756 177.048 176.300 -0.012 0.000 1.379 72 M CA -0.125 55.168 55.300 -0.011 0.000 0.949 72 M CB 0.590 33.192 32.600 0.003 0.000 1.612 72 M HN 0.194 nan 8.290 nan 0.000 0.585 73 R N 1.525 122.016 120.500 -0.016 0.000 2.738 73 R HA 0.214 4.551 4.340 -0.006 0.000 0.275 73 R C -0.431 175.848 176.300 -0.035 0.000 1.121 73 R CA -0.349 55.744 56.100 -0.012 0.000 1.207 73 R CB 0.121 30.417 30.300 -0.006 0.000 1.141 73 R HN 0.162 nan 8.270 nan 0.000 0.571 74 Q N 1.596 121.377 119.800 -0.031 0.000 2.313 74 Q HA -0.019 4.317 4.340 -0.006 0.000 0.266 74 Q C -0.449 175.522 176.000 -0.049 0.000 0.989 74 Q CA 0.256 56.042 55.803 -0.028 0.000 0.890 74 Q CB 1.148 29.880 28.738 -0.010 0.000 1.200 74 Q HN 0.606 nan 8.270 nan 0.000 0.396 75 Q N 2.481 122.259 119.800 -0.036 0.000 2.395 75 Q HA 0.268 4.605 4.340 -0.006 0.000 0.271 75 Q C -0.435 175.552 176.000 -0.022 0.000 1.026 75 Q CA 0.148 55.925 55.803 -0.043 0.000 0.900 75 Q CB 0.420 29.149 28.738 -0.014 0.000 1.266 75 Q HN 0.641 nan 8.270 nan 0.000 0.430 76 I N 0.309 120.856 120.570 -0.038 0.000 2.865 76 I HA 0.711 4.878 4.170 -0.006 0.000 0.302 76 I C -0.725 175.459 176.117 0.113 0.000 1.140 76 I CA -1.304 60.024 61.300 0.047 0.000 1.021 76 I CB 1.843 39.847 38.000 0.007 0.000 1.233 76 I HN 0.432 nan 8.210 nan 0.000 0.427 77 V N 1.189 121.239 119.914 0.228 0.000 3.103 77 V HA 0.991 5.108 4.120 -0.006 0.000 0.318 77 V C 0.409 176.734 176.094 0.384 0.000 1.114 77 V CA -0.362 62.112 62.300 0.290 0.000 1.020 77 V CB 1.178 33.109 31.823 0.182 0.000 1.085 77 V HN 1.160 nan 8.190 nan 0.000 0.446 82 H N 1.529 120.766 119.070 0.278 0.000 2.622 82 H HA 0.553 5.105 4.556 -0.006 0.000 0.269 82 H C 1.063 176.634 175.328 0.405 0.000 0.977 82 H CA 0.987 57.303 56.048 0.446 0.000 1.179 82 H CB 0.621 30.556 29.762 0.288 0.000 1.458 82 H HN 0.548 nan 8.280 nan 0.000 0.531 83 G N 0.860 109.912 108.800 0.420 0.000 2.627 83 G HA2 -0.357 3.600 3.960 -0.006 0.000 0.214 83 G HA3 -0.357 3.600 3.960 -0.006 0.000 0.214 83 G C 0.501 175.497 174.900 0.160 0.000 1.331 83 G CA 0.111 45.393 45.100 0.303 0.000 0.891 83 G HN 0.429 nan 8.290 nan 0.000 0.539 84 D N -1.220 119.243 120.400 0.105 0.000 2.097 84 D HA -0.106 4.531 4.640 -0.006 0.000 0.195 84 D C 2.516 178.836 176.300 0.033 0.000 0.989 84 D CA 3.642 57.682 54.000 0.065 0.000 0.827 84 D CB -0.341 40.491 40.800 0.054 0.000 0.966 84 D HN 1.095 nan 8.370 nan 0.000 0.456 85 T N -4.265 110.288 114.554 -0.000 0.000 3.023 85 T HA 0.249 4.596 4.350 -0.006 0.000 0.266 85 T C 1.919 176.598 174.700 -0.035 0.000 1.093 85 T CA 0.946 63.031 62.100 -0.025 0.000 1.129 85 T CB -0.158 68.683 68.868 -0.045 0.000 0.899 85 T HN 0.528 nan 8.240 nan 0.000 0.491 86 G N 0.723 109.519 108.800 -0.008 0.000 2.175 86 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.244 86 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.244 86 G C 0.057 174.888 174.900 -0.116 0.000 0.982 86 G CA 0.163 45.270 45.100 0.013 0.000 0.641 86 G HN 0.931 nan 8.290 nan 0.000 0.527 87 L N 1.524 122.605 121.223 -0.235 0.000 2.685 87 L HA 0.468 4.805 4.340 -0.006 0.000 0.297 87 L C -0.562 176.129 176.870 -0.298 0.000 1.367 87 L CA -0.942 53.582 54.840 -0.526 0.000 0.703 87 L CB 0.363 42.241 42.059 -0.302 0.000 1.039 87 L HN 0.042 nan 8.230 nan 0.000 0.529 88 D N 0.440 120.647 120.400 -0.323 0.000 2.362 88 D HA 0.683 5.320 4.640 -0.006 0.000 0.242 88 D C 1.083 177.194 176.300 -0.315 0.000 1.132 88 D CA 1.166 54.869 54.000 -0.495 0.000 0.907 88 D CB 1.661 41.790 40.800 -1.118 0.000 1.195 88 D HN 0.513 nan 8.370 nan 0.000 0.429 89 G N 1.136 109.827 108.800 -0.181 0.000 2.882 89 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.198 89 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.198 89 G C -2.234 172.618 174.900 -0.081 0.000 1.977 89 G CA -0.458 44.619 45.100 -0.038 0.000 1.541 89 G HN 0.555 nan 8.290 nan 0.000 0.567 90 P HA 0.551 nan 4.420 nan 0.000 0.272 90 P C -0.571 176.460 177.300 -0.448 0.000 1.230 90 P CA -0.031 62.848 63.100 -0.370 0.000 0.788 90 P CB 1.687 33.022 31.700 -0.609 0.000 0.949 91 V N 2.654 122.274 119.914 -0.490 0.000 2.417 91 V HA 0.367 4.484 4.120 -0.006 0.000 0.291 91 V C -0.367 175.485 176.094 -0.404 0.000 1.024 91 V CA -0.292 61.823 62.300 -0.309 0.000 0.861 91 V CB 0.453 32.188 31.823 -0.147 0.000 0.985 91 V HN 0.337 nan 8.190 nan 0.000 0.436 92 F N 2.691 122.624 119.950 -0.028 0.000 2.495 92 F HA 0.508 5.031 4.527 -0.006 0.000 0.327 92 F C 0.799 176.586 175.800 -0.022 0.000 1.103 92 F CA -0.877 57.107 58.000 -0.027 0.000 0.949 92 F CB 1.224 40.203 39.000 -0.035 0.000 1.142 92 F HN 0.396 nan 8.300 nan 0.000 0.457 93 E N 2.436 122.734 120.200 0.163 0.000 2.438 93 E HA 0.046 4.393 4.350 -0.006 0.000 0.261 93 E C -2.206 174.443 176.600 0.082 0.000 1.103 93 E CA -1.185 55.270 56.400 0.090 0.000 0.959 93 E CB -0.157 29.582 29.700 0.066 0.000 0.958 93 E HN 0.247 nan 8.360 nan 0.000 0.447 94 P HA -0.035 nan 4.420 nan 0.000 0.264 94 P C -0.140 177.166 177.300 0.011 0.000 1.183 94 P CA 0.271 63.386 63.100 0.024 0.000 0.763 94 P CB 0.340 32.048 31.700 0.013 0.000 0.807 95 L N 3.468 124.684 121.223 -0.012 0.000 2.433 95 L HA 0.058 4.395 4.340 -0.006 0.000 0.275 95 L C 1.308 178.159 176.870 -0.031 0.000 1.128 95 L CA 0.357 55.174 54.840 -0.038 0.000 0.875 95 L CB 0.340 42.358 42.059 -0.069 0.000 1.171 95 L HN 0.558 nan 8.230 nan 0.000 0.463 96 T N 0.686 115.224 114.554 -0.027 0.000 3.023 96 T HA 0.111 4.457 4.350 -0.006 0.000 0.253 96 T C 0.848 175.526 174.700 -0.037 0.000 1.038 96 T CA -0.327 61.757 62.100 -0.026 0.000 0.962 96 T CB 0.128 68.987 68.868 -0.015 0.000 1.018 96 T HN 0.476 nan 8.240 nan 0.000 0.521 97 R N 1.411 121.882 120.500 -0.049 0.000 2.410 97 R HA 0.424 4.761 4.340 -0.006 0.000 0.288 97 R C -0.594 175.661 176.300 -0.076 0.000 1.051 97 R CA -0.322 55.741 56.100 -0.062 0.000 1.021 97 R CB 0.581 30.840 30.300 -0.068 0.000 1.032 97 R HN 0.395 nan 8.270 nan 0.000 0.481 98 Q N 1.546 121.295 119.800 -0.085 0.000 2.394 98 Q HA 0.429 4.766 4.340 -0.006 0.000 0.273 98 Q C -0.951 174.972 176.000 -0.128 0.000 1.089 98 Q CA -1.048 54.699 55.803 -0.093 0.000 0.812 98 Q CB 2.242 30.934 28.738 -0.076 0.000 1.353 98 Q HN 0.729 nan 8.270 nan 0.000 0.438 99 A N 1.992 124.732 122.820 -0.133 0.000 2.483 99 A HA 0.096 4.413 4.320 -0.006 0.000 0.238 99 A C 0.232 177.697 177.584 -0.198 0.000 1.070 99 A CA -0.187 51.743 52.037 -0.177 0.000 0.770 99 A CB 0.220 19.140 19.000 -0.134 0.000 1.008 99 A HN 0.572 nan 8.150 nan 0.000 0.497 100 E N 0.916 120.920 120.200 -0.327 0.000 2.422 100 E HA 0.041 4.388 4.350 -0.006 0.000 0.260 100 E C 1.585 178.115 176.600 -0.118 0.000 1.108 100 E CA 0.779 56.996 56.400 -0.304 0.000 0.943 100 E CB 0.570 29.873 29.700 -0.662 0.000 0.961 100 E HN 0.766 nan 8.360 nan 0.000 0.443 101 S N 0.598 116.276 115.700 -0.037 0.000 2.395 101 S HA -0.061 4.406 4.470 -0.006 0.000 0.225 101 S C 0.863 175.518 174.600 0.092 0.000 1.027 101 S CA 0.486 58.699 58.200 0.023 0.000 0.965 101 S CB -0.241 62.975 63.200 0.026 0.000 0.812 101 S HN 0.400 nan 8.310 nan 0.000 0.482 102 T N 2.710 117.359 114.554 0.159 0.000 2.908 102 T HA 0.084 4.431 4.350 -0.006 0.000 0.301 102 T C -0.060 174.807 174.700 0.277 0.000 1.019 102 T CA 0.195 62.437 62.100 0.237 0.000 1.152 102 T CB -0.042 69.015 68.868 0.315 0.000 0.966 102 T HN 0.538 nan 8.240 nan 0.000 0.540 103 H N 1.801 120.952 119.070 0.135 0.000 2.815 103 H HA 0.378 4.930 4.556 -0.006 0.000 0.350 103 H C 1.339 176.739 175.328 0.120 0.000 1.080 103 H CA 0.313 56.428 56.048 0.112 0.000 1.433 103 H CB 0.511 30.311 29.762 0.064 0.000 1.432 103 H HN 0.708 nan 8.280 nan 0.000 0.592 104 A N 4.056 126.781 122.820 -0.158 0.000 1.948 104 A HA -0.196 4.121 4.320 -0.006 0.000 0.220 104 A C 2.311 179.970 177.584 0.124 0.000 1.177 104 A CA 1.955 53.983 52.037 -0.015 0.000 0.636 104 A CB -0.804 18.141 19.000 -0.092 0.000 0.815 104 A HN 0.572 nan 8.150 nan 0.000 0.449 105 V N -0.075 120.027 119.914 0.313 0.000 2.358 105 V HA -0.242 3.874 4.120 -0.006 0.000 0.246 105 V C 2.502 178.665 176.094 0.114 0.000 1.047 105 V CA 2.342 64.770 62.300 0.214 0.000 1.035 105 V CB -0.652 31.300 31.823 0.214 0.000 0.658 105 V HN 0.700 nan 8.190 nan 0.000 0.452 106 K N -0.531 119.959 120.400 0.149 0.000 2.025 106 K HA -0.245 4.072 4.320 -0.006 0.000 0.207 106 K C 2.294 178.900 176.600 0.011 0.000 1.049 106 K CA 1.853 58.179 56.287 0.065 0.000 0.933 106 K CB -0.443 32.110 32.500 0.089 0.000 0.714 106 K HN 0.465 nan 8.250 nan 0.000 0.438 107 Y N 1.598 121.824 120.300 -0.124 0.000 2.102 107 Y HA -0.290 4.256 4.550 -0.006 0.000 0.280 107 Y C 1.726 177.489 175.900 -0.229 0.000 1.178 107 Y CA 2.035 59.954 58.100 -0.302 0.000 1.146 107 Y CB -0.283 37.699 38.460 -0.797 0.000 0.968 107 Y HN 0.071 nan 8.280 nan 0.000 0.504 108 I N -0.285 120.104 120.570 -0.302 0.000 2.179 108 I HA -0.337 3.830 4.170 -0.006 0.000 0.242 108 I C 2.401 178.360 176.117 -0.264 0.000 1.088 108 I CA 1.617 62.727 61.300 -0.316 0.000 1.357 108 I CB -0.410 37.535 38.000 -0.092 0.000 1.051 108 I HN 0.257 nan 8.210 nan 0.000 0.409 109 I N 0.584 121.058 120.570 -0.160 0.000 2.099 109 I HA -0.319 3.847 4.170 -0.006 0.000 0.239 109 I C 2.145 178.179 176.117 -0.138 0.000 1.066 109 I CA 1.526 62.756 61.300 -0.116 0.000 1.324 109 I CB -0.600 37.361 38.000 -0.065 0.000 1.037 109 I HN 0.244 nan 8.210 nan 0.000 0.401 110 D N 0.541 120.850 120.400 -0.151 0.000 2.097 110 D HA -0.138 4.499 4.640 -0.006 0.000 0.195 110 D C 2.223 178.419 176.300 -0.175 0.000 0.989 110 D CA 1.675 55.597 54.000 -0.130 0.000 0.827 110 D CB -0.519 40.227 40.800 -0.091 0.000 0.966 110 D HN 0.281 nan 8.370 nan 0.000 0.456 111 T N 1.287 115.651 114.554 -0.318 0.000 2.684 111 T HA -0.102 4.245 4.350 -0.006 0.000 0.267 111 T C 2.237 176.813 174.700 -0.206 0.000 1.036 111 T CA 0.677 62.581 62.100 -0.328 0.000 1.148 111 T CB -0.310 68.173 68.868 -0.642 0.000 0.863 111 T HN 0.122 nan 8.240 nan 0.000 0.436 112 L N 0.019 121.123 121.223 -0.199 0.000 2.056 112 L HA -0.057 4.280 4.340 -0.006 0.000 0.207 112 L C 2.767 179.583 176.870 -0.090 0.000 1.078 112 L CA 0.822 55.587 54.840 -0.126 0.000 0.749 112 L CB -0.481 41.510 42.059 -0.114 0.000 0.901 112 L HN 0.234 nan 8.230 nan 0.000 0.433 113 M N -0.335 119.212 119.600 -0.088 0.000 2.117 113 M HA -0.160 4.317 4.480 -0.006 0.000 0.262 113 M C 2.502 178.771 176.300 -0.052 0.000 1.065 113 M CA 1.977 57.240 55.300 -0.062 0.000 1.114 113 M CB -1.366 31.201 32.600 -0.056 0.000 1.361 113 M HN 0.272 nan 8.290 nan 0.000 0.408 114 A N 0.197 122.982 122.820 -0.059 0.000 2.066 114 A HA -0.007 4.310 4.320 -0.006 0.000 0.218 114 A C 1.622 179.184 177.584 -0.037 0.000 1.157 114 A CA 0.997 53.008 52.037 -0.043 0.000 0.670 114 A CB -0.667 18.308 19.000 -0.042 0.000 0.804 114 A HN 0.566 nan 8.150 nan 0.000 0.453 115 S N -0.609 115.063 115.700 -0.047 0.000 2.617 115 S HA 0.157 4.624 4.470 -0.006 0.000 0.255 115 S C 0.225 174.809 174.600 -0.026 0.000 1.318 115 S CA 0.473 58.651 58.200 -0.037 0.000 0.978 115 S CB 0.648 63.820 63.200 -0.047 0.000 0.961 115 S HN 0.252 nan 8.310 nan 0.000 0.582 116 D N -0.749 119.639 120.400 -0.019 0.000 2.388 116 D HA 0.375 5.012 4.640 -0.006 0.000 0.221 116 D C 1.149 177.440 176.300 -0.014 0.000 1.133 116 D CA 0.875 54.867 54.000 -0.013 0.000 0.831 116 D CB -0.347 40.449 40.800 -0.007 0.000 0.962 116 D HN 0.957 nan 8.370 nan 0.000 0.502 117 G N 1.676 110.464 108.800 -0.019 0.000 2.143 117 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.249 117 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.249 117 G C 0.624 175.517 174.900 -0.012 0.000 0.981 117 G CA 0.490 45.580 45.100 -0.018 0.000 0.665 117 G HN 0.481 nan 8.290 nan 0.000 0.528 118 D N -0.215 120.180 120.400 -0.008 0.000 2.440 118 D HA 0.212 4.849 4.640 -0.006 0.000 0.216 118 D C 0.868 177.170 176.300 0.003 0.000 1.150 118 D CA -0.478 53.522 54.000 -0.000 0.000 0.832 118 D CB -0.106 40.697 40.800 0.005 0.000 0.992 118 D HN 0.455 nan 8.370 nan 0.000 0.502 119 I N 1.136 121.703 120.570 -0.005 0.000 2.441 119 I HA 0.128 4.295 4.170 -0.006 0.000 0.287 119 I C 0.266 176.383 176.117 0.000 0.000 1.049 119 I CA -0.038 61.261 61.300 -0.002 0.000 1.381 119 I CB 1.310 39.299 38.000 -0.018 0.000 1.409 119 I HN -0.240 nan 8.210 nan 0.000 0.523 120 T N 7.122 121.685 114.554 0.016 0.000 2.829 120 T HA 0.537 4.884 4.350 -0.006 0.000 0.282 120 T C -0.081 174.630 174.700 0.018 0.000 0.990 120 T CA -0.539 61.572 62.100 0.019 0.000 1.028 120 T CB 0.973 69.865 68.868 0.041 0.000 0.951 120 T HN 0.274 nan 8.240 nan 0.000 0.460 121 L N 2.752 123.977 121.223 0.003 0.000 2.325 121 L HA 0.621 4.958 4.340 -0.006 0.000 0.279 121 L C -0.439 176.438 176.870 0.011 0.000 1.054 121 L CA -0.952 53.892 54.840 0.005 0.000 0.804 121 L CB 1.489 43.539 42.059 -0.015 0.000 1.200 121 L HN 0.354 nan 8.230 nan 0.000 0.436 122 V N 3.344 123.276 119.914 0.029 0.000 2.383 122 V HA 0.263 4.380 4.120 -0.006 0.000 0.264 122 V C -2.411 173.704 176.094 0.036 0.000 1.001 122 V CA -1.319 61.002 62.300 0.036 0.000 0.828 122 V CB 0.999 32.858 31.823 0.061 0.000 1.069 122 V HN 0.577 nan 8.190 nan 0.000 0.451 123 P HA 0.345 nan 4.420 nan 0.000 0.292 123 P C 0.285 177.605 177.300 0.033 0.000 1.287 123 P CA -0.196 62.918 63.100 0.023 0.000 0.800 123 P CB 1.736 33.440 31.700 0.006 0.000 0.945 124 V N 0.084 120.026 119.914 0.045 0.000 3.261 124 V HA 0.615 4.732 4.120 -0.006 0.000 0.330 124 V C 0.274 176.408 176.094 0.067 0.000 1.461 124 V CA 0.222 62.559 62.300 0.060 0.000 1.127 124 V CB 0.392 32.261 31.823 0.076 0.000 1.044 124 V HN 0.537 nan 8.190 nan 0.000 0.499 125 G N 0.365 109.197 108.800 0.054 0.000 3.175 125 G HA2 0.745 4.701 3.960 -0.006 0.000 0.255 125 G HA3 0.745 4.701 3.960 -0.006 0.000 0.255 125 G C -3.229 171.684 174.900 0.022 0.000 1.352 125 G CA -1.971 43.168 45.100 0.064 0.000 1.037 125 G HN 0.208 nan 8.290 nan 0.000 0.556 126 P HA 0.170 nan 4.420 nan 0.000 0.269 126 P C 0.244 177.516 177.300 -0.047 0.000 1.217 126 P CA -0.033 63.011 63.100 -0.093 0.000 0.783 126 P CB 0.627 32.227 31.700 -0.167 0.000 0.898 127 L N 0.748 121.943 121.223 -0.047 0.000 2.688 127 L HA 0.048 4.384 4.340 -0.006 0.000 0.234 127 L C 1.687 178.546 176.870 -0.019 0.000 1.192 127 L CA 0.295 55.123 54.840 -0.019 0.000 0.984 127 L CB -0.701 41.359 42.059 0.003 0.000 1.232 127 L HN 0.324 nan 8.230 nan 0.000 0.465 128 S N 0.386 116.070 115.700 -0.028 0.000 2.365 128 S HA -0.194 4.272 4.470 -0.006 0.000 0.225 128 S C 1.724 176.329 174.600 0.009 0.000 1.039 128 S CA 1.674 59.865 58.200 -0.015 0.000 1.033 128 S CB -0.236 62.953 63.200 -0.018 0.000 0.887 128 S HN 0.557 nan 8.310 nan 0.000 0.447 129 N N 1.344 120.056 118.700 0.019 0.000 2.166 129 N HA 0.005 4.742 4.740 -0.006 0.000 0.186 129 N C 1.594 177.119 175.510 0.024 0.000 1.019 129 N CA 0.900 53.974 53.050 0.040 0.000 0.856 129 N CB -0.408 38.102 38.487 0.038 0.000 0.993 129 N HN 0.325 nan 8.380 nan 0.000 0.426 130 I N 0.901 121.476 120.570 0.007 0.000 2.233 130 I HA -0.082 4.085 4.170 -0.006 0.000 0.243 130 I C 2.304 178.416 176.117 -0.009 0.000 1.093 130 I CA 0.662 61.958 61.300 -0.006 0.000 1.380 130 I CB -1.556 36.433 38.000 -0.017 0.000 1.067 130 I HN -0.015 nan 8.210 nan 0.000 0.413 131 A N 0.986 123.802 122.820 -0.006 0.000 1.902 131 A HA -0.110 4.206 4.320 -0.006 0.000 0.217 131 A C 2.543 180.125 177.584 -0.005 0.000 1.181 131 A CA 1.701 53.735 52.037 -0.006 0.000 0.623 131 A CB -0.927 18.070 19.000 -0.005 0.000 0.818 131 A HN 0.245 nan 8.150 nan 0.000 0.443 132 V N -0.121 119.794 119.914 0.001 0.000 2.295 132 V HA -0.238 3.878 4.120 -0.006 0.000 0.246 132 V C 3.044 179.136 176.094 -0.003 0.000 1.049 132 V CA 1.937 64.238 62.300 0.001 0.000 1.024 132 V CB -1.318 30.512 31.823 0.013 0.000 0.648 132 V HN 0.606 nan 8.190 nan 0.000 0.447 133 A N -0.516 122.305 122.820 0.002 0.000 1.902 133 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 133 A C 2.259 179.831 177.584 -0.019 0.000 1.181 133 A CA 2.154 54.186 52.037 -0.009 0.000 0.623 133 A CB -0.503 18.490 19.000 -0.013 0.000 0.818 133 A HN 0.485 nan 8.150 nan 0.000 0.443 134 M N -1.298 118.290 119.600 -0.019 0.000 2.159 134 M HA -0.132 4.345 4.480 -0.006 0.000 0.263 134 M C 2.186 178.476 176.300 -0.017 0.000 1.063 134 M CA 1.181 56.468 55.300 -0.022 0.000 1.110 134 M CB -0.223 32.364 32.600 -0.022 0.000 1.374 134 M HN 0.223 nan 8.290 nan 0.000 0.411 135 R N -0.501 119.991 120.500 -0.014 0.000 2.173 135 R HA 0.109 4.446 4.340 -0.006 0.000 0.208 135 R C 1.891 178.182 176.300 -0.014 0.000 1.035 135 R CA 0.778 56.871 56.100 -0.012 0.000 1.004 135 R CB -0.609 29.686 30.300 -0.009 0.000 0.917 135 R HN 0.450 nan 8.270 nan 0.000 0.462 136 M N 0.160 119.750 119.600 -0.017 0.000 2.200 136 M HA -0.122 4.355 4.480 -0.006 0.000 0.265 136 M C 0.100 176.388 176.300 -0.021 0.000 1.066 136 M CA 1.494 56.782 55.300 -0.020 0.000 1.127 136 M CB 0.395 32.981 32.600 -0.022 0.000 1.379 136 M HN -0.171 nan 8.290 nan 0.000 0.420 137 Q N -0.203 119.584 119.800 -0.022 0.000 3.021 137 Q HA 0.305 4.642 4.340 -0.006 0.000 0.234 137 Q C -2.389 173.596 176.000 -0.024 0.000 0.930 137 Q CA -1.844 53.944 55.803 -0.024 0.000 0.714 137 Q CB 1.074 29.794 28.738 -0.029 0.000 1.325 137 Q HN 0.029 nan 8.270 nan 0.000 0.473 138 P HA -0.126 nan 4.420 nan 0.000 0.222 138 P C 0.491 177.778 177.300 -0.021 0.000 1.142 138 P CA 1.491 64.579 63.100 -0.019 0.000 0.788 138 P CB 0.359 32.051 31.700 -0.014 0.000 0.767 139 A N -0.243 122.563 122.820 -0.023 0.000 2.167 139 A HA -0.086 4.231 4.320 -0.006 0.000 0.214 139 A C 1.943 179.509 177.584 -0.029 0.000 1.151 139 A CA 0.635 52.658 52.037 -0.023 0.000 0.735 139 A CB -1.401 17.586 19.000 -0.022 0.000 0.802 139 A HN 0.355 nan 8.150 nan 0.000 0.467 140 I N -2.951 117.598 120.570 -0.035 0.000 2.614 140 I HA -0.176 3.991 4.170 -0.006 0.000 0.258 140 I C 1.882 177.976 176.117 -0.039 0.000 1.189 140 I CA 0.962 62.236 61.300 -0.043 0.000 1.462 140 I CB -0.404 37.565 38.000 -0.052 0.000 1.092 140 I HN 0.191 nan 8.210 nan 0.000 0.442 141 L N 1.585 122.788 121.223 -0.033 0.000 1.990 141 L HA -0.102 4.234 4.340 -0.006 0.000 0.213 141 L C 0.151 177.003 176.870 -0.029 0.000 1.072 141 L CA 1.764 56.585 54.840 -0.032 0.000 0.755 141 L CB -2.452 39.591 42.059 -0.027 0.000 0.889 141 L HN 0.303 nan 8.230 nan 0.000 0.432 142 P HA -0.132 nan 4.420 nan 0.000 0.226 142 P C 1.060 178.346 177.300 -0.023 0.000 1.153 142 P CA 1.113 64.200 63.100 -0.021 0.000 0.777 142 P CB -0.076 31.614 31.700 -0.017 0.000 0.794 143 K N -0.188 120.195 120.400 -0.028 0.000 2.296 143 K HA 0.077 4.393 4.320 -0.006 0.000 0.200 143 K C 1.091 177.672 176.600 -0.033 0.000 1.048 143 K CA 0.296 56.564 56.287 -0.031 0.000 0.966 143 K CB -0.168 32.308 32.500 -0.040 0.000 0.754 143 K HN 0.324 nan 8.250 nan 0.000 0.466 144 I N 2.131 122.680 120.570 -0.034 0.000 2.379 144 I HA 0.070 4.237 4.170 -0.006 0.000 0.290 144 I C 1.812 177.913 176.117 -0.025 0.000 1.063 144 I CA -0.111 61.168 61.300 -0.034 0.000 1.351 144 I CB 0.956 38.931 38.000 -0.042 0.000 1.410 144 I HN 0.022 nan 8.210 nan 0.000 0.505 145 R N 5.276 125.766 120.500 -0.017 0.000 2.075 145 R HA 0.051 4.387 4.340 -0.006 0.000 0.232 145 R C 0.400 176.695 176.300 -0.007 0.000 1.126 145 R CA 1.329 57.425 56.100 -0.007 0.000 0.963 145 R CB 0.387 30.688 30.300 0.002 0.000 0.858 145 R HN 0.764 nan 8.270 nan 0.000 0.435 146 E N -0.900 119.294 120.200 -0.010 0.000 2.396 146 E HA 0.282 4.628 4.350 -0.006 0.000 0.280 146 E C -1.707 174.875 176.600 -0.029 0.000 1.065 146 E CA -0.650 55.741 56.400 -0.015 0.000 0.831 146 E CB 1.458 31.168 29.700 0.016 0.000 1.272 146 E HN 0.128 nan 8.360 nan 0.000 0.443 147 I N 2.575 123.108 120.570 -0.060 0.000 2.389 147 I HA 0.339 4.506 4.170 -0.006 0.000 0.288 147 I C -0.754 175.310 176.117 -0.088 0.000 0.999 147 I CA -0.915 60.339 61.300 -0.077 0.000 1.129 147 I CB 1.793 39.718 38.000 -0.124 0.000 1.288 147 I HN 0.168 nan 8.210 nan 0.000 0.444 148 V N 7.335 127.217 119.914 -0.054 0.000 2.293 148 V HA 0.365 4.482 4.120 -0.006 0.000 0.275 148 V C -0.195 175.868 176.094 -0.051 0.000 1.021 148 V CA -0.583 61.672 62.300 -0.074 0.000 0.815 148 V CB 1.055 32.869 31.823 -0.014 0.000 1.025 148 V HN 0.508 nan 8.190 nan 0.000 0.448 149 L N 2.484 123.665 121.223 -0.070 0.000 2.334 149 L HA 0.799 5.136 4.340 -0.006 0.000 0.273 149 L C -0.414 176.457 176.870 0.002 0.000 1.013 149 L CA -0.587 54.238 54.840 -0.025 0.000 0.816 149 L CB 1.632 43.672 42.059 -0.031 0.000 1.278 149 L HN 0.484 nan 8.230 nan 0.000 0.431 150 M N 2.793 122.411 119.600 0.031 0.000 2.088 150 M HA 0.755 5.231 4.480 -0.006 0.000 0.346 150 M C -0.328 176.001 176.300 0.048 0.000 1.111 150 M CA 0.065 55.392 55.300 0.045 0.000 1.017 150 M CB -0.014 32.627 32.600 0.069 0.000 1.568 150 M HN 1.053 nan 8.290 nan 0.000 0.445 151 G N 2.310 111.138 108.800 0.047 0.000 2.377 151 G HA2 0.530 4.486 3.960 -0.006 0.000 0.297 151 G HA3 0.530 4.486 3.960 -0.006 0.000 0.297 151 G C -0.657 174.264 174.900 0.034 0.000 1.547 151 G CA 0.284 45.409 45.100 0.042 0.000 0.833 151 G HN 1.204 nan 8.290 nan 0.000 0.583 152 G N -1.016 107.778 108.800 -0.010 0.000 2.796 152 G HA2 0.544 4.501 3.960 -0.006 0.000 0.571 152 G HA3 0.544 4.501 3.960 -0.006 0.000 0.571 152 G C -0.011 174.862 174.900 -0.045 0.000 1.370 152 G CA 0.764 45.837 45.100 -0.044 0.000 0.856 152 G HN 2.792 nan 8.290 nan 0.000 0.538 153 A N -1.451 121.335 122.820 -0.056 0.000 2.547 153 A HA 0.752 5.069 4.320 -0.006 0.000 0.298 153 A C -0.116 177.438 177.584 -0.051 0.000 1.062 153 A CA 0.507 52.487 52.037 -0.095 0.000 0.748 153 A CB 0.445 19.370 19.000 -0.125 0.000 1.288 153 A HN 2.290 nan 8.150 nan 0.000 0.396 154 Y N 1.178 121.457 120.300 -0.035 0.000 2.475 154 Y HA 0.444 4.990 4.550 -0.008 0.000 0.289 154 Y C 1.186 177.070 175.900 -0.026 0.000 1.121 154 Y CA 0.724 58.804 58.100 -0.034 0.000 1.257 154 Y CB -0.389 38.057 38.460 -0.024 0.000 1.026 154 Y HN 0.671 nan 8.280 nan 0.000 0.555 155 G N 0.498 109.142 108.800 -0.259 0.000 3.411 155 G HA2 0.256 4.212 3.960 -0.006 0.000 0.186 155 G HA3 0.256 4.212 3.960 -0.006 0.000 0.186 155 G C -0.539 174.300 174.900 -0.103 0.000 1.766 155 G CA -0.199 44.813 45.100 -0.148 0.000 0.971 155 G HN 0.175 nan 8.290 nan 0.000 0.590 156 T N 0.519 115.007 114.554 -0.110 0.000 2.897 156 T HA 0.523 4.870 4.350 -0.006 0.000 0.294 156 T C 0.765 175.406 174.700 -0.098 0.000 1.004 156 T CA 0.205 62.256 62.100 -0.082 0.000 1.106 156 T CB 1.225 70.055 68.868 -0.063 0.000 0.949 156 T HN 0.591 nan 8.240 nan 0.000 0.520 157 G N 1.615 110.366 108.800 -0.081 0.000 2.535 157 G HA2 0.313 4.270 3.960 -0.006 0.000 0.282 157 G HA3 0.313 4.270 3.960 -0.006 0.000 0.282 157 G C 0.728 175.569 174.900 -0.098 0.000 1.350 157 G CA -0.549 44.500 45.100 -0.085 0.000 1.039 157 G HN 0.716 nan 8.290 nan 0.000 0.509 158 N N -2.159 116.489 118.700 -0.086 0.000 2.672 158 N HA 0.069 4.806 4.740 -0.006 0.000 0.229 158 N C 1.580 177.167 175.510 0.129 0.000 1.043 158 N CA 0.150 53.113 53.050 -0.145 0.000 0.932 158 N CB -0.334 37.807 38.487 -0.578 0.000 1.500 158 N HN 0.339 nan 8.380 nan 0.000 0.445 159 F N 2.111 122.076 119.950 0.025 0.000 2.126 159 F HA 0.008 4.530 4.527 -0.009 0.000 0.299 159 F C 1.034 176.728 175.800 -0.177 0.000 1.096 159 F CA 1.680 59.693 58.000 0.022 0.000 1.255 159 F CB -0.081 38.960 39.000 0.069 0.000 0.997 159 F HN 0.303 nan 8.300 nan 0.000 0.479 160 T N -4.542 109.926 114.554 -0.144 0.000 2.887 160 T HA 0.363 4.710 4.350 -0.006 0.000 0.292 160 T C -2.107 172.529 174.700 -0.108 0.000 1.087 160 T CA -1.877 60.105 62.100 -0.198 0.000 1.009 160 T CB 1.521 70.180 68.868 -0.347 0.000 1.203 160 T HN -0.353 nan 8.240 nan 0.000 0.518 161 P HA 0.042 nan 4.420 nan 0.000 0.221 161 P C 1.226 178.495 177.300 -0.051 0.000 1.145 161 P CA 0.780 63.850 63.100 -0.050 0.000 0.795 161 P CB 0.072 31.752 31.700 -0.034 0.000 0.775 162 S N -1.884 113.780 115.700 -0.061 0.000 2.497 162 S HA 0.364 4.831 4.470 -0.006 0.000 0.221 162 S C 0.862 175.429 174.600 -0.055 0.000 1.037 162 S CA 0.110 58.284 58.200 -0.043 0.000 0.920 162 S CB 0.157 63.350 63.200 -0.012 0.000 0.800 162 S HN 0.109 nan 8.310 nan 0.000 0.505 163 A N 1.315 124.082 122.820 -0.089 0.000 2.393 163 A HA 0.639 4.956 4.320 -0.006 0.000 0.306 163 A C -0.565 176.989 177.584 -0.050 0.000 1.050 163 A CA -0.567 51.427 52.037 -0.072 0.000 0.724 163 A CB 1.206 20.175 19.000 -0.052 0.000 1.248 163 A HN 0.121 nan 8.150 nan 0.000 0.424 164 E N 1.913 122.102 120.200 -0.019 0.000 2.313 164 E HA 0.195 4.541 4.350 -0.006 0.000 0.272 164 E C 0.264 176.919 176.600 0.090 0.000 1.038 164 E CA -0.493 55.918 56.400 0.019 0.000 0.863 164 E CB 0.735 30.419 29.700 -0.027 0.000 1.060 164 E HN 0.594 nan 8.360 nan 0.000 0.402 165 F N 5.628 125.586 119.950 0.012 0.000 2.065 165 F HA -0.308 4.218 4.527 -0.001 0.000 0.298 165 F C 1.520 177.283 175.800 -0.062 0.000 1.112 165 F CA 2.143 60.129 58.000 -0.023 0.000 1.212 165 F CB -0.204 38.803 39.000 0.012 0.000 0.975 165 F HN 0.498 nan 8.300 nan 0.000 0.476 166 N N 0.964 119.632 118.700 -0.055 0.000 2.060 166 N HA -0.222 4.514 4.740 -0.006 0.000 0.195 166 N C 1.912 177.287 175.510 -0.225 0.000 1.028 166 N CA 2.041 54.992 53.050 -0.164 0.000 0.861 166 N CB -0.532 37.965 38.487 0.016 0.000 1.029 166 N HN 0.310 nan 8.380 nan 0.000 0.428 167 I N -0.043 120.442 120.570 -0.141 0.000 2.193 167 I HA -0.163 4.004 4.170 -0.006 0.000 0.240 167 I C 2.085 178.068 176.117 -0.223 0.000 1.084 167 I CA 0.650 61.858 61.300 -0.154 0.000 1.365 167 I CB -1.398 36.526 38.000 -0.126 0.000 1.064 167 I HN -0.008 nan 8.210 nan 0.000 0.410 168 F N 2.360 122.091 119.950 -0.364 0.000 2.192 168 F HA -0.203 4.315 4.527 -0.014 0.000 0.301 168 F C 2.413 177.918 175.800 -0.491 0.000 1.079 168 F CA 1.386 59.141 58.000 -0.408 0.000 1.303 168 F CB -0.272 38.560 39.000 -0.279 0.000 1.024 168 F HN 0.055 nan 8.300 nan 0.000 0.494 169 A N -1.472 120.958 122.820 -0.651 0.000 2.119 169 A HA -0.047 4.270 4.320 -0.006 0.000 0.217 169 A C 0.470 177.770 177.584 -0.474 0.000 1.153 169 A CA 1.478 53.095 52.037 -0.699 0.000 0.692 169 A CB -0.304 18.155 19.000 -0.902 0.000 0.799 169 A HN 0.375 nan 8.150 nan 0.000 0.458 170 D N -2.552 117.607 120.400 -0.402 0.000 2.826 170 D HA 0.227 4.864 4.640 -0.006 0.000 0.239 170 D C -2.555 173.588 176.300 -0.262 0.000 1.329 170 D CA -1.053 52.778 54.000 -0.281 0.000 0.854 170 D CB 0.799 41.486 40.800 -0.188 0.000 1.494 170 D HN -0.068 nan 8.370 nan 0.000 0.540 171 P HA -0.072 nan 4.420 nan 0.000 0.218 171 P C 0.956 178.161 177.300 -0.160 0.000 1.149 171 P CA 1.015 63.917 63.100 -0.331 0.000 0.817 171 P CB 0.680 31.999 31.700 -0.636 0.000 0.785 172 E N -0.214 119.923 120.200 -0.106 0.000 2.047 172 E HA -0.111 4.236 4.350 -0.006 0.000 0.191 172 E C 2.167 178.752 176.600 -0.026 0.000 0.987 172 E CA 1.432 57.812 56.400 -0.034 0.000 0.799 172 E CB -1.246 28.450 29.700 -0.007 0.000 0.752 172 E HN 0.092 nan 8.360 nan 0.000 0.449 173 A N 1.189 123.984 122.820 -0.042 0.000 1.883 173 A HA -0.197 4.120 4.320 -0.006 0.000 0.217 173 A C 2.395 179.985 177.584 0.010 0.000 1.186 173 A CA 2.196 54.220 52.037 -0.022 0.000 0.624 173 A CB -1.038 17.938 19.000 -0.040 0.000 0.822 173 A HN 0.295 nan 8.150 nan 0.000 0.444 174 A N -0.076 122.746 122.820 0.003 0.000 1.902 174 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 174 A C 2.167 179.852 177.584 0.167 0.000 1.181 174 A CA 2.296 54.392 52.037 0.097 0.000 0.623 174 A CB -0.491 18.508 19.000 -0.002 0.000 0.818 174 A HN 0.551 nan 8.150 nan 0.000 0.443 175 R N 0.009 120.541 120.500 0.054 0.000 2.091 175 R HA -0.110 4.226 4.340 -0.006 0.000 0.238 175 R C 1.737 178.094 176.300 0.096 0.000 1.136 175 R CA 2.228 58.366 56.100 0.064 0.000 0.959 175 R CB -1.228 29.083 30.300 0.019 0.000 0.856 175 R HN 0.236 nan 8.270 nan 0.000 0.437 176 V N -0.072 119.879 119.914 0.062 0.000 2.255 176 V HA -0.256 3.860 4.120 -0.006 0.000 0.247 176 V C 2.365 178.485 176.094 0.042 0.000 1.051 176 V CA 2.000 64.325 62.300 0.042 0.000 1.018 176 V CB -0.473 31.361 31.823 0.018 0.000 0.641 176 V HN 0.270 nan 8.190 nan 0.000 0.445 177 V N -1.013 118.930 119.914 0.049 0.000 2.392 177 V HA -0.265 3.852 4.120 -0.006 0.000 0.249 177 V C 2.095 178.128 176.094 -0.101 0.000 1.059 177 V CA 2.168 64.446 62.300 -0.036 0.000 1.051 177 V CB -0.783 31.002 31.823 -0.064 0.000 0.658 177 V HN 0.488 nan 8.190 nan 0.000 0.455 178 F N 0.690 120.614 119.950 -0.044 0.000 2.710 178 F HA -0.026 4.501 4.527 0.000 0.000 0.298 178 F C 2.263 178.042 175.800 -0.036 0.000 1.137 178 F CA 1.233 59.201 58.000 -0.053 0.000 1.444 178 F CB -0.208 38.743 39.000 -0.080 0.000 1.111 178 F HN 0.274 nan 8.300 nan 0.000 0.580 179 T N -4.104 110.521 114.554 0.118 0.000 3.105 179 T HA 0.033 4.380 4.350 -0.006 0.000 0.253 179 T C 1.804 176.524 174.700 0.034 0.000 1.047 179 T CA 0.482 62.630 62.100 0.080 0.000 0.944 179 T CB -0.350 68.565 68.868 0.078 0.000 1.016 179 T HN 0.166 nan 8.240 nan 0.000 0.544 180 S N 1.055 116.754 115.700 -0.002 0.000 2.453 180 S HA 0.289 4.756 4.470 -0.006 0.000 0.231 180 S C 2.221 176.809 174.600 -0.020 0.000 1.005 180 S CA 0.719 58.907 58.200 -0.020 0.000 0.949 180 S CB -0.948 62.224 63.200 -0.048 0.000 0.774 180 S HN 1.267 nan 8.310 nan 0.000 0.510 181 G N 0.266 109.055 108.800 -0.019 0.000 2.179 181 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.260 181 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.260 181 G C 0.120 175.003 174.900 -0.028 0.000 0.977 181 G CA 0.142 45.235 45.100 -0.011 0.000 0.641 181 G HN 0.708 nan 8.290 nan 0.000 0.533 182 V N 2.233 122.116 119.914 -0.052 0.000 2.686 182 V HA 0.369 4.486 4.120 -0.006 0.000 0.295 182 V C -1.305 174.745 176.094 -0.074 0.000 1.055 182 V CA -1.062 61.202 62.300 -0.060 0.000 1.050 182 V CB 1.128 32.907 31.823 -0.073 0.000 0.984 182 V HN 0.145 nan 8.190 nan 0.000 0.482 183 P HA 0.150 nan 4.420 nan 0.000 0.261 183 P C -0.867 176.378 177.300 -0.092 0.000 1.183 183 P CA 0.429 63.497 63.100 -0.054 0.000 0.761 183 P CB 0.182 31.866 31.700 -0.026 0.000 0.785 184 L N 3.366 124.517 121.223 -0.120 0.000 2.346 184 L HA 0.591 4.927 4.340 -0.006 0.000 0.276 184 L C -0.335 176.446 176.870 -0.148 0.000 1.006 184 L CA -1.127 53.603 54.840 -0.184 0.000 0.817 184 L CB 2.159 44.023 42.059 -0.324 0.000 1.272 184 L HN 0.029 nan 8.230 nan 0.000 0.421 185 V N 3.396 123.205 119.914 -0.176 0.000 2.540 185 V HA 0.471 4.587 4.120 -0.006 0.000 0.302 185 V C -0.256 175.726 176.094 -0.187 0.000 1.035 185 V CA -0.423 61.742 62.300 -0.225 0.000 0.873 185 V CB 1.934 33.507 31.823 -0.417 0.000 0.992 185 V HN 0.786 nan 8.190 nan 0.000 0.428 186 M N 6.092 125.621 119.600 -0.117 0.000 2.125 186 M HA 0.535 5.012 4.480 -0.006 0.000 0.321 186 M C -1.181 175.101 176.300 -0.030 0.000 0.983 186 M CA -0.530 54.758 55.300 -0.020 0.000 0.934 186 M CB 1.330 34.001 32.600 0.118 0.000 1.542 186 M HN 0.494 nan 8.290 nan 0.000 0.424 187 M N 4.561 124.141 119.600 -0.033 0.000 2.365 187 M HA 0.322 4.799 4.480 -0.006 0.000 0.350 187 M C 0.400 176.714 176.300 0.023 0.000 1.274 187 M CA -0.107 55.184 55.300 -0.015 0.000 1.252 187 M CB -0.227 32.358 32.600 -0.023 0.000 1.297 187 M HN 0.814 nan 8.290 nan 0.000 0.438 188 G N 1.973 110.792 108.800 0.033 0.000 2.557 188 G HA2 0.505 4.461 3.960 -0.006 0.000 0.292 188 G HA3 0.505 4.461 3.960 -0.006 0.000 0.292 188 G C 0.946 175.845 174.900 -0.002 0.000 1.237 188 G CA -0.739 44.371 45.100 0.017 0.000 0.978 188 G HN 0.737 nan 8.290 nan 0.000 0.498 189 L N -0.113 121.088 121.223 -0.037 0.000 2.187 189 L HA -0.105 4.231 4.340 -0.006 0.000 0.213 189 L C 2.282 179.104 176.870 -0.080 0.000 1.100 189 L CA 1.148 55.967 54.840 -0.035 0.000 0.765 189 L CB -0.309 41.697 42.059 -0.089 0.000 0.904 189 L HN 0.552 nan 8.230 nan 0.000 0.437 190 D N 0.208 120.503 120.400 -0.174 0.000 2.117 190 D HA -0.207 4.430 4.640 -0.006 0.000 0.197 190 D C 2.182 178.428 176.300 -0.090 0.000 0.987 190 D CA 1.262 55.113 54.000 -0.247 0.000 0.829 190 D CB 0.051 40.476 40.800 -0.625 0.000 0.961 190 D HN 0.344 nan 8.370 nan 0.000 0.460 191 L N 1.086 122.291 121.223 -0.031 0.000 2.034 191 L HA -0.130 4.206 4.340 -0.006 0.000 0.203 191 L C 2.764 179.615 176.870 -0.032 0.000 1.074 191 L CA 1.748 56.583 54.840 -0.007 0.000 0.748 191 L CB -0.591 41.474 42.059 0.011 0.000 0.905 191 L HN 0.046 nan 8.230 nan 0.000 0.439 192 T N -3.031 111.518 114.554 -0.009 0.000 2.881 192 T HA -0.132 4.215 4.350 -0.006 0.000 0.270 192 T C 1.692 176.353 174.700 -0.064 0.000 1.068 192 T CA 1.261 63.351 62.100 -0.018 0.000 1.131 192 T CB -0.666 68.303 68.868 0.169 0.000 0.871 192 T HN 0.303 nan 8.240 nan 0.000 0.479 193 N N 1.956 120.651 118.700 -0.008 0.000 2.272 193 N HA -0.074 4.663 4.740 -0.006 0.000 0.185 193 N C 1.917 177.419 175.510 -0.013 0.000 1.014 193 N CA 1.011 54.049 53.050 -0.021 0.000 0.870 193 N CB -0.397 38.087 38.487 -0.005 0.000 0.975 193 N HN 0.660 nan 8.380 nan 0.000 0.433 194 Q N -0.453 119.338 119.800 -0.016 0.000 2.364 194 Q HA -0.033 4.303 4.340 -0.006 0.000 0.207 194 Q C 0.738 176.759 176.000 0.034 0.000 0.970 194 Q CA 1.107 56.918 55.803 0.013 0.000 0.888 194 Q CB -0.083 28.658 28.738 0.005 0.000 0.951 194 Q HN 0.413 nan 8.270 nan 0.000 0.469 195 T N -1.808 112.733 114.554 -0.020 0.000 3.268 195 T HA 0.297 4.644 4.350 -0.006 0.000 0.244 195 T C 0.344 175.206 174.700 0.269 0.000 0.915 195 T CA -0.681 61.441 62.100 0.036 0.000 0.935 195 T CB -0.719 67.992 68.868 -0.261 0.000 1.110 195 T HN 0.042 nan 8.240 nan 0.000 0.573 196 V N -0.449 119.610 119.914 0.242 0.000 2.557 196 V HA 0.212 4.328 4.120 -0.006 0.000 0.301 196 V C 0.919 177.204 176.094 0.317 0.000 1.026 196 V CA -1.411 61.023 62.300 0.225 0.000 1.137 196 V CB -0.512 31.393 31.823 0.136 0.000 0.917 196 V HN 0.676 nan 8.190 nan 0.000 0.484 197 C N 7.712 127.148 119.300 0.226 0.000 2.146 197 C HA 0.612 5.069 4.460 -0.006 0.000 0.338 197 C C 1.140 176.126 174.990 -0.006 0.000 1.074 197 C CA 0.221 59.295 59.018 0.094 0.000 1.527 197 C CB -1.394 26.449 27.740 0.171 0.000 1.915 197 C HN 1.217 nan 8.230 nan 0.000 0.453 198 T N 3.794 118.312 114.554 -0.060 0.000 2.849 198 T HA 0.349 4.696 4.350 -0.006 0.000 0.284 198 T C -1.517 173.131 174.700 -0.087 0.000 1.004 198 T CA -1.226 60.838 62.100 -0.060 0.000 1.021 198 T CB 0.937 69.775 68.868 -0.049 0.000 1.013 198 T HN 0.349 nan 8.240 nan 0.000 0.527 199 P HA -0.169 nan 4.420 nan 0.000 0.217 199 P C 1.396 178.646 177.300 -0.083 0.000 1.148 199 P CA 1.337 64.397 63.100 -0.067 0.000 0.834 199 P CB -0.053 31.609 31.700 -0.063 0.000 0.783 200 D N -0.985 119.353 120.400 -0.103 0.000 2.224 200 D HA -0.086 4.551 4.640 -0.006 0.000 0.205 200 D C 1.629 177.819 176.300 -0.183 0.000 0.965 200 D CA 1.017 54.946 54.000 -0.119 0.000 0.852 200 D CB -0.728 40.010 40.800 -0.104 0.000 0.947 200 D HN 0.068 nan 8.370 nan 0.000 0.494 201 V N 1.333 121.089 119.914 -0.264 0.000 2.453 201 V HA -0.164 3.953 4.120 -0.006 0.000 0.247 201 V C 2.745 178.659 176.094 -0.299 0.000 1.048 201 V CA 0.877 62.907 62.300 -0.449 0.000 1.049 201 V CB -0.410 30.921 31.823 -0.820 0.000 0.672 201 V HN 0.157 nan 8.190 nan 0.000 0.457 202 I N 0.860 121.364 120.570 -0.109 0.000 2.179 202 I HA -0.222 3.944 4.170 -0.006 0.000 0.242 202 I C 2.686 178.777 176.117 -0.044 0.000 1.088 202 I CA 1.558 62.884 61.300 0.043 0.000 1.357 202 I CB -0.594 37.450 38.000 0.074 0.000 1.051 202 I HN 0.278 nan 8.210 nan 0.000 0.409 203 A N 0.762 123.537 122.820 -0.076 0.000 1.972 203 A HA -0.236 4.081 4.320 -0.006 0.000 0.219 203 A C 2.442 179.967 177.584 -0.099 0.000 1.169 203 A CA 1.689 53.683 52.037 -0.072 0.000 0.635 203 A CB -0.652 18.306 19.000 -0.069 0.000 0.810 203 A HN 0.398 nan 8.150 nan 0.000 0.446 204 R N -1.110 119.301 120.500 -0.147 0.000 2.092 204 R HA -0.108 4.229 4.340 -0.006 0.000 0.231 204 R C 1.780 177.969 176.300 -0.185 0.000 1.119 204 R CA 1.778 57.780 56.100 -0.163 0.000 0.970 204 R CB -0.243 29.934 30.300 -0.205 0.000 0.864 204 R HN 0.397 nan 8.270 nan 0.000 0.440 205 M N 0.585 120.029 119.600 -0.261 0.000 2.288 205 M HA -0.038 4.439 4.480 -0.006 0.000 0.266 205 M C 1.752 177.966 176.300 -0.144 0.000 1.072 205 M CA 1.397 56.516 55.300 -0.301 0.000 1.132 205 M CB -0.767 31.439 32.600 -0.657 0.000 1.386 205 M HN 0.192 nan 8.290 nan 0.000 0.432 206 E N 0.215 120.365 120.200 -0.085 0.000 2.085 206 E HA -0.230 4.117 4.350 -0.006 0.000 0.194 206 E C 2.196 178.769 176.600 -0.045 0.000 0.994 206 E CA 1.219 57.595 56.400 -0.039 0.000 0.801 206 E CB -0.210 29.475 29.700 -0.024 0.000 0.743 206 E HN 0.428 nan 8.360 nan 0.000 0.453 207 R N 0.671 121.135 120.500 -0.060 0.000 2.075 207 R HA -0.108 4.229 4.340 -0.006 0.000 0.232 207 R C 2.255 178.528 176.300 -0.046 0.000 1.126 207 R CA 1.258 57.328 56.100 -0.050 0.000 0.963 207 R CB -0.182 30.085 30.300 -0.056 0.000 0.858 207 R HN 0.136 nan 8.270 nan 0.000 0.435 208 A N 0.373 123.157 122.820 -0.061 0.000 1.933 208 A HA 0.101 4.418 4.320 -0.006 0.000 0.218 208 A C 1.343 178.911 177.584 -0.027 0.000 1.175 208 A CA 1.483 53.492 52.037 -0.047 0.000 0.628 208 A CB -1.007 17.953 19.000 -0.066 0.000 0.814 208 A HN 0.716 nan 8.150 nan 0.000 0.444 209 G N -2.157 106.626 108.800 -0.029 0.000 2.598 209 G HA2 0.313 4.269 3.960 -0.006 0.000 0.244 209 G HA3 0.313 4.269 3.960 -0.006 0.000 0.244 209 G C 1.193 176.095 174.900 0.004 0.000 1.302 209 G CA 0.500 45.593 45.100 -0.012 0.000 0.903 209 G HN 2.561 nan 8.290 nan 0.000 0.575 210 G N -1.968 106.839 108.800 0.012 0.000 2.796 210 G HA2 0.184 4.141 3.960 -0.006 0.000 0.226 210 G HA3 0.184 4.141 3.960 -0.006 0.000 0.226 210 G C -0.898 174.013 174.900 0.019 0.000 1.381 210 G CA 0.651 45.769 45.100 0.030 0.000 0.867 210 G HN 1.235 nan 8.290 nan 0.000 0.552 211 P HA 0.055 nan 4.420 nan 0.000 0.217 211 P C 2.075 179.333 177.300 -0.069 0.000 1.150 211 P CA 2.819 65.912 63.100 -0.013 0.000 0.832 211 P CB -0.097 31.608 31.700 0.009 0.000 0.787 212 A N -0.143 122.606 122.820 -0.118 0.000 1.968 212 A HA 0.058 4.375 4.320 -0.006 0.000 0.217 212 A C 2.452 180.025 177.584 -0.019 0.000 1.169 212 A CA 1.677 53.600 52.037 -0.189 0.000 0.638 212 A CB -1.749 17.026 19.000 -0.374 0.000 0.812 212 A HN 0.271 nan 8.150 nan 0.000 0.446 213 G N -0.345 108.454 108.800 -0.002 0.000 2.408 213 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.217 213 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.217 213 G C 1.415 176.346 174.900 0.053 0.000 1.150 213 G CA 0.951 46.057 45.100 0.010 0.000 0.776 213 G HN 0.633 nan 8.290 nan 0.000 0.542 214 E N -0.398 119.814 120.200 0.021 0.000 2.072 214 E HA -0.035 4.312 4.350 -0.006 0.000 0.190 214 E C 2.357 178.966 176.600 0.015 0.000 0.982 214 E CA 0.499 56.905 56.400 0.011 0.000 0.803 214 E CB -0.150 29.539 29.700 -0.019 0.000 0.755 214 E HN 0.310 nan 8.360 nan 0.000 0.453 215 L N 0.495 121.720 121.223 0.003 0.000 2.012 215 L HA -0.169 4.167 4.340 -0.006 0.000 0.210 215 L C 2.118 179.029 176.870 0.068 0.000 1.073 215 L CA 1.558 56.396 54.840 -0.004 0.000 0.748 215 L CB -0.475 41.575 42.059 -0.013 0.000 0.891 215 L HN 0.098 nan 8.230 nan 0.000 0.431 216 F N -0.788 119.150 119.950 -0.021 0.000 2.120 216 F HA -0.317 4.207 4.527 -0.005 0.000 0.300 216 F C 2.788 178.595 175.800 0.012 0.000 1.095 216 F CA 1.933 59.940 58.000 0.010 0.000 1.249 216 F CB -0.360 38.640 39.000 -0.001 0.000 0.995 216 F HN 0.240 nan 8.300 nan 0.000 0.480 217 S N -0.139 115.717 115.700 0.260 0.000 2.355 217 S HA -0.196 4.270 4.470 -0.006 0.000 0.222 217 S C 1.813 176.443 174.600 0.051 0.000 1.031 217 S CA 1.718 60.009 58.200 0.151 0.000 0.993 217 S CB -0.548 62.711 63.200 0.097 0.000 0.859 217 S HN 0.448 nan 8.310 nan 0.000 0.453 218 D N 1.121 121.535 120.400 0.023 0.000 2.117 218 D HA -0.041 4.596 4.640 -0.006 0.000 0.197 218 D C 1.924 178.247 176.300 0.038 0.000 0.987 218 D CA 1.071 55.072 54.000 0.002 0.000 0.829 218 D CB -0.372 40.391 40.800 -0.062 0.000 0.961 218 D HN 0.440 nan 8.370 nan 0.000 0.460 219 I N 0.325 120.918 120.570 0.039 0.000 2.163 219 I HA -0.208 3.959 4.170 -0.006 0.000 0.240 219 I C 2.082 178.258 176.117 0.099 0.000 1.081 219 I CA 0.801 62.186 61.300 0.143 0.000 1.353 219 I CB -0.006 38.061 38.000 0.111 0.000 1.054 219 I HN -0.050 nan 8.210 nan 0.000 0.407 220 M N -0.358 119.196 119.600 -0.076 0.000 2.558 220 M HA -0.050 4.427 4.480 -0.006 0.000 0.255 220 M C 1.633 177.897 176.300 -0.059 0.000 1.113 220 M CA 1.206 56.422 55.300 -0.140 0.000 1.097 220 M CB -1.566 30.817 32.600 -0.362 0.000 1.426 220 M HN 0.247 nan 8.290 nan 0.000 0.488 221 N N -0.276 118.422 118.700 -0.003 0.000 2.331 221 N HA -0.111 4.625 4.740 -0.006 0.000 0.180 221 N C 1.470 176.993 175.510 0.021 0.000 1.019 221 N CA 0.636 53.691 53.050 0.007 0.000 0.881 221 N CB -0.003 38.498 38.487 0.024 0.000 0.972 221 N HN 0.171 nan 8.380 nan 0.000 0.435 222 F N 1.507 121.398 119.950 -0.099 0.000 2.084 222 F HA -0.090 4.433 4.527 -0.006 0.000 0.296 222 F C 2.234 177.917 175.800 -0.195 0.000 1.111 222 F CA 1.147 59.071 58.000 -0.126 0.000 1.224 222 F CB -0.619 38.321 39.000 -0.100 0.000 0.991 222 F HN -0.055 nan 8.300 nan 0.000 0.471 223 T N -0.782 113.645 114.554 -0.213 0.000 3.509 223 T HA 0.032 4.379 4.350 -0.006 0.000 0.250 223 T C 1.377 175.963 174.700 -0.189 0.000 1.076 223 T CA 0.260 62.184 62.100 -0.294 0.000 0.966 223 T CB -0.578 68.132 68.868 -0.263 0.000 1.046 223 T HN 0.240 nan 8.240 nan 0.000 0.591 224 L N 0.641 121.753 121.223 -0.185 0.000 2.145 224 L HA 0.359 4.695 4.340 -0.006 0.000 0.201 224 L C 2.411 179.208 176.870 -0.122 0.000 1.075 224 L CA 1.533 56.299 54.840 -0.122 0.000 0.773 224 L CB -0.214 41.781 42.059 -0.107 0.000 0.936 224 L HN 0.150 nan 8.230 nan 0.000 0.451 225 K N -1.212 119.070 120.400 -0.197 0.000 2.097 225 K HA -0.096 4.221 4.320 -0.006 0.000 0.205 225 K C 1.851 178.379 176.600 -0.119 0.000 1.050 225 K CA 1.778 57.973 56.287 -0.154 0.000 0.938 225 K CB -0.458 31.904 32.500 -0.230 0.000 0.718 225 K HN 0.495 nan 8.250 nan 0.000 0.442 226 T N -1.563 112.837 114.554 -0.257 0.000 3.051 226 T HA 0.034 4.381 4.350 -0.006 0.000 0.255 226 T C 1.726 176.327 174.700 -0.165 0.000 1.085 226 T CA 0.237 62.183 62.100 -0.257 0.000 1.109 226 T CB 0.177 68.796 68.868 -0.414 0.000 0.921 226 T HN -0.018 nan 8.240 nan 0.000 0.488 227 Q N -0.621 119.131 119.800 -0.079 0.000 2.402 227 Q HA 0.207 4.543 4.340 -0.006 0.000 0.206 227 Q C 1.578 177.619 176.000 0.069 0.000 0.919 227 Q CA 0.302 56.129 55.803 0.039 0.000 0.923 227 Q CB -0.056 28.745 28.738 0.105 0.000 1.048 227 Q HN 0.678 nan 8.270 nan 0.000 0.515 228 F N 2.037 121.938 119.950 -0.081 0.000 2.098 228 F HA -0.073 4.451 4.527 -0.004 0.000 0.294 228 F C 1.800 177.536 175.800 -0.106 0.000 1.107 228 F CA 1.357 59.315 58.000 -0.070 0.000 1.234 228 F CB 0.132 39.087 39.000 -0.074 0.000 1.002 228 F HN -0.054 nan 8.300 nan 0.000 0.472 229 E N 0.094 120.083 120.200 -0.352 0.000 2.338 229 E HA -0.155 4.192 4.350 -0.006 0.000 0.197 229 E C 1.727 178.050 176.600 -0.463 0.000 1.007 229 E CA 1.120 57.239 56.400 -0.470 0.000 0.849 229 E CB -0.195 29.385 29.700 -0.200 0.000 0.774 229 E HN 0.580 nan 8.360 nan 0.000 0.506 230 N N -1.223 117.177 118.700 -0.499 0.000 2.436 230 N HA -0.002 4.735 4.740 -0.006 0.000 0.178 230 N C 0.760 175.804 175.510 -0.777 0.000 1.026 230 N CA 0.796 53.395 53.050 -0.753 0.000 0.880 230 N CB 0.356 38.171 38.487 -1.121 0.000 1.061 230 N HN 0.209 nan 8.380 nan 0.000 0.434 231 Y N -0.865 119.337 120.300 -0.164 0.000 2.425 231 Y HA 0.302 4.848 4.550 -0.007 0.000 0.261 231 Y C 1.137 176.966 175.900 -0.119 0.000 1.084 231 Y CA -0.135 57.896 58.100 -0.115 0.000 1.248 231 Y CB 1.053 39.482 38.460 -0.051 0.000 1.270 231 Y HN -0.046 nan 8.280 nan 0.000 0.524 232 G N 2.054 110.810 108.800 -0.073 0.000 2.272 232 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.280 232 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.280 232 G C -0.483 174.479 174.900 0.103 0.000 1.067 232 G CA -0.041 45.027 45.100 -0.054 0.000 0.902 232 G HN 0.247 nan 8.290 nan 0.000 0.500 233 L N -0.401 120.913 121.223 0.151 0.000 2.325 233 L HA 0.612 4.949 4.340 -0.006 0.000 0.279 233 L C 1.948 178.911 176.870 0.156 0.000 1.054 233 L CA -0.184 54.740 54.840 0.139 0.000 0.804 233 L CB 1.321 43.455 42.059 0.125 0.000 1.200 233 L HN 0.302 nan 8.230 nan 0.000 0.436 234 A N 2.746 125.637 122.820 0.118 0.000 2.093 234 A HA 0.087 4.403 4.320 -0.006 0.000 0.222 234 A C 0.970 178.593 177.584 0.065 0.000 1.162 234 A CA 1.858 53.949 52.037 0.090 0.000 0.655 234 A CB -0.610 18.431 19.000 0.070 0.000 0.805 234 A HN 0.893 nan 8.150 nan 0.000 0.461 235 G N -3.662 105.184 108.800 0.077 0.000 2.489 235 G HA2 0.490 4.446 3.960 -0.006 0.000 0.305 235 G HA3 0.490 4.446 3.960 -0.006 0.000 0.305 235 G C -0.101 174.834 174.900 0.060 0.000 1.311 235 G CA -0.105 45.025 45.100 0.051 0.000 0.813 235 G HN 0.876 nan 8.290 nan 0.000 0.480 236 G N 0.901 109.719 108.800 0.031 0.000 2.346 236 G HA2 0.497 4.453 3.960 -0.006 0.000 0.275 236 G HA3 0.497 4.453 3.960 -0.006 0.000 0.275 236 G C -2.334 172.586 174.900 0.033 0.000 1.190 236 G CA -0.442 44.672 45.100 0.025 0.000 1.015 236 G HN 0.377 nan 8.290 nan 0.000 0.441 237 P HA 0.099 nan 4.420 nan 0.000 0.269 237 P C 0.545 177.731 177.300 -0.189 0.000 1.215 237 P CA -0.226 62.754 63.100 -0.200 0.000 0.780 237 P CB 1.047 32.371 31.700 -0.626 0.000 0.898 238 V N 0.020 119.910 119.914 -0.041 0.000 2.370 238 V HA 0.162 4.279 4.120 -0.006 0.000 0.279 238 V C 1.274 177.398 176.094 0.051 0.000 1.280 238 V CA -0.131 62.228 62.300 0.098 0.000 1.392 238 V CB -1.141 30.886 31.823 0.340 0.000 1.464 238 V HN 0.531 nan 8.190 nan 0.000 0.525 239 H N 0.905 120.031 119.070 0.093 0.000 2.265 239 H HA -0.168 4.385 4.556 -0.004 0.000 0.293 239 H C 1.475 176.831 175.328 0.046 0.000 1.089 239 H CA 2.572 58.646 56.048 0.043 0.000 1.244 239 H CB -0.062 29.735 29.762 0.058 0.000 1.355 239 H HN 0.534 nan 8.280 nan 0.000 0.485 240 D N 0.554 121.096 120.400 0.237 0.000 2.178 240 D HA -0.024 4.613 4.640 -0.006 0.000 0.202 240 D C 2.271 178.661 176.300 0.151 0.000 0.974 240 D CA 0.958 55.059 54.000 0.168 0.000 0.841 240 D CB -0.378 40.518 40.800 0.160 0.000 0.953 240 D HN 0.361 nan 8.370 nan 0.000 0.478 241 A N 0.714 123.645 122.820 0.185 0.000 2.019 241 A HA -0.156 4.161 4.320 -0.006 0.000 0.219 241 A C 2.297 180.012 177.584 0.217 0.000 1.164 241 A CA 2.161 54.338 52.037 0.234 0.000 0.644 241 A CB -0.994 18.215 19.000 0.349 0.000 0.805 241 A HN 0.377 nan 8.150 nan 0.000 0.449 242 T N -3.097 111.487 114.554 0.049 0.000 2.881 242 T HA -0.207 4.139 4.350 -0.006 0.000 0.270 242 T C 1.786 176.542 174.700 0.094 0.000 1.068 242 T CA 1.597 63.648 62.100 -0.081 0.000 1.131 242 T CB -1.230 67.512 68.868 -0.209 0.000 0.871 242 T HN 0.418 nan 8.240 nan 0.000 0.479 243 C N 1.167 120.530 119.300 0.105 0.000 2.429 243 C HA 0.080 4.537 4.460 -0.006 0.000 0.277 243 C C 2.729 177.830 174.990 0.185 0.000 1.262 243 C CA 0.021 59.116 59.018 0.128 0.000 1.733 243 C CB -1.176 26.616 27.740 0.086 0.000 2.010 243 C HN 0.530 nan 8.230 nan 0.000 0.483 244 I N 1.587 122.256 120.570 0.165 0.000 2.202 244 I HA -0.063 4.104 4.170 -0.006 0.000 0.242 244 I C 2.776 178.986 176.117 0.155 0.000 1.091 244 I CA 2.047 63.435 61.300 0.146 0.000 1.368 244 I CB -2.170 35.907 38.000 0.127 0.000 1.058 244 I HN 0.376 nan 8.210 nan 0.000 0.410 245 G N 0.170 109.093 108.800 0.204 0.000 2.505 245 G HA2 -0.361 3.596 3.960 -0.006 0.000 0.220 245 G HA3 -0.361 3.596 3.960 -0.006 0.000 0.220 245 G C 1.817 176.980 174.900 0.437 0.000 1.145 245 G CA 1.021 46.288 45.100 0.278 0.000 0.761 245 G HN 0.402 nan 8.290 nan 0.000 0.571 246 Y N 0.794 121.240 120.300 0.244 0.000 2.274 246 Y HA -0.000 4.548 4.550 -0.004 0.000 0.290 246 Y C 2.522 178.488 175.900 0.109 0.000 1.145 246 Y CA 1.341 59.540 58.100 0.164 0.000 1.203 246 Y CB -0.065 38.448 38.460 0.087 0.000 0.984 246 Y HN 0.142 nan 8.280 nan 0.000 0.533 247 L N -0.897 120.435 121.223 0.182 0.000 2.131 247 L HA -0.147 4.189 4.340 -0.006 0.000 0.206 247 L C 2.269 179.144 176.870 0.010 0.000 1.087 247 L CA 0.872 55.763 54.840 0.085 0.000 0.767 247 L CB -0.365 41.772 42.059 0.130 0.000 0.917 247 L HN 0.213 nan 8.230 nan 0.000 0.441 248 I N -0.229 120.352 120.570 0.020 0.000 2.208 248 I HA -0.245 3.922 4.170 -0.006 0.000 0.245 248 I C 0.615 176.753 176.117 0.034 0.000 1.097 248 I CA 1.160 62.436 61.300 -0.040 0.000 1.363 248 I CB 0.009 37.866 38.000 -0.237 0.000 1.051 248 I HN 0.305 nan 8.210 nan 0.000 0.413 249 N N -0.564 118.177 118.700 0.068 0.000 2.875 249 N HA 0.121 4.858 4.740 -0.006 0.000 0.253 249 N C -2.188 173.136 175.510 -0.310 0.000 1.296 249 N CA -1.223 51.786 53.050 -0.069 0.000 0.816 249 N CB 1.082 39.583 38.487 0.024 0.000 1.504 249 N HN -0.225 nan 8.380 nan 0.000 0.582 250 P HA -0.034 nan 4.420 nan 0.000 0.225 250 P C 0.097 177.117 177.300 -0.467 0.000 1.148 250 P CA 0.874 63.543 63.100 -0.717 0.000 0.779 250 P CB 0.505 31.728 31.700 -0.795 0.000 0.780 251 D N 0.020 120.154 120.400 -0.443 0.000 2.312 251 D HA -0.035 4.602 4.640 -0.006 0.000 0.211 251 D C 2.143 178.112 176.300 -0.552 0.000 0.964 251 D CA 1.035 54.800 54.000 -0.393 0.000 0.877 251 D CB -0.794 39.824 40.800 -0.303 0.000 0.924 251 D HN 0.238 nan 8.370 nan 0.000 0.515 252 G N 0.050 108.233 108.800 -1.030 0.000 2.744 252 G HA2 0.067 4.024 3.960 -0.006 0.000 0.211 252 G HA3 0.067 4.024 3.960 -0.006 0.000 0.211 252 G C 0.689 175.311 174.900 -0.464 0.000 1.143 252 G CA -0.006 44.332 45.100 -1.270 0.000 0.788 252 G HN 0.202 nan 8.290 nan 0.000 0.534 253 I N 0.121 120.530 120.570 -0.268 0.000 2.418 253 I HA 0.282 4.449 4.170 -0.006 0.000 0.287 253 I C -0.282 175.848 176.117 0.021 0.000 1.008 253 I CA -0.828 60.475 61.300 0.005 0.000 1.104 253 I CB 2.379 40.499 38.000 0.199 0.000 1.264 253 I HN -0.189 nan 8.210 nan 0.000 0.438 254 K N 5.393 125.809 120.400 0.027 0.000 2.258 254 K HA 0.444 4.761 4.320 -0.006 0.000 0.284 254 K C -0.298 176.335 176.600 0.056 0.000 1.051 254 K CA -0.232 56.072 56.287 0.029 0.000 0.923 254 K CB 0.897 33.408 32.500 0.018 0.000 1.046 254 K HN 0.757 nan 8.250 nan 0.000 0.474 255 T N 0.692 115.282 114.554 0.061 0.000 2.932 255 T HA 0.306 4.652 4.350 -0.006 0.000 0.289 255 T C -0.733 173.979 174.700 0.020 0.000 1.039 255 T CA -0.898 61.230 62.100 0.048 0.000 1.024 255 T CB 1.740 70.644 68.868 0.061 0.000 1.090 255 T HN 0.619 nan 8.240 nan 0.000 0.496 256 Q N 0.511 120.309 119.800 -0.003 0.000 2.337 256 Q HA 0.311 4.647 4.340 -0.006 0.000 0.270 256 Q C -1.041 174.946 176.000 -0.020 0.000 1.043 256 Q CA -0.552 55.237 55.803 -0.022 0.000 0.794 256 Q CB 1.943 30.645 28.738 -0.060 0.000 1.281 256 Q HN 0.758 nan 8.270 nan 0.000 0.446 257 E N 3.423 123.618 120.200 -0.008 0.000 2.316 257 E HA 0.264 4.611 4.350 -0.006 0.000 0.275 257 E C -0.635 175.967 176.600 0.004 0.000 1.029 257 E CA 0.440 56.843 56.400 0.004 0.000 0.871 257 E CB 0.921 30.629 29.700 0.014 0.000 1.022 257 E HN 0.464 nan 8.360 nan 0.000 0.418 258 M N 2.251 121.862 119.600 0.019 0.000 2.531 258 M HA 0.196 4.673 4.480 -0.006 0.000 0.286 258 M C -1.175 175.178 176.300 0.088 0.000 1.232 258 M CA -1.058 54.263 55.300 0.034 0.000 0.877 258 M CB 1.903 34.494 32.600 -0.015 0.000 1.726 258 M HN 0.488 nan 8.290 nan 0.000 0.463 259 Y N 2.159 122.466 120.300 0.010 0.000 2.480 259 Y HA 0.458 5.002 4.550 -0.010 0.000 0.341 259 Y C -1.210 174.711 175.900 0.035 0.000 1.031 259 Y CA -0.182 57.934 58.100 0.027 0.000 1.295 259 Y CB 0.467 38.937 38.460 0.016 0.000 1.162 259 Y HN 0.358 nan 8.280 nan 0.000 0.523 260 V N 7.101 126.677 119.914 -0.563 0.000 2.495 260 V HA 0.377 4.493 4.120 -0.006 0.000 0.298 260 V C -0.548 175.167 176.094 -0.631 0.000 1.031 260 V CA -1.042 60.983 62.300 -0.459 0.000 0.871 260 V CB 1.641 33.404 31.823 -0.099 0.000 0.988 260 V HN 0.763 nan 8.190 nan 0.000 0.432 261 E N 2.728 122.620 120.200 -0.514 0.000 2.248 261 E HA 0.604 4.951 4.350 -0.006 0.000 0.267 261 E C -1.624 174.800 176.600 -0.294 0.000 0.877 261 E CA -0.606 55.587 56.400 -0.345 0.000 0.759 261 E CB 2.441 32.026 29.700 -0.192 0.000 1.182 261 E HN 0.484 nan 8.360 nan 0.000 0.418 262 V N 3.683 123.436 119.914 -0.269 0.000 2.406 262 V HA 0.102 4.219 4.120 -0.006 0.000 0.272 262 V C -0.007 176.018 176.094 -0.115 0.000 1.043 262 V CA -0.581 61.564 62.300 -0.258 0.000 0.915 262 V CB 1.267 32.925 31.823 -0.276 0.000 0.988 262 V HN 0.652 nan 8.190 nan 0.000 0.466 263 D N 3.930 124.279 120.400 -0.084 0.000 2.336 263 D HA 0.164 4.801 4.640 -0.006 0.000 0.249 263 D C 0.693 177.024 176.300 0.052 0.000 1.213 263 D CA -0.129 53.871 54.000 -0.000 0.000 0.870 263 D CB 1.748 42.561 40.800 0.021 0.000 1.076 263 D HN 0.446 nan 8.370 nan 0.000 0.483 264 V N 1.179 121.153 119.914 0.100 0.000 3.444 264 V HA 0.290 4.407 4.120 -0.006 0.000 0.308 264 V C 0.403 176.669 176.094 0.286 0.000 1.371 264 V CA -0.686 61.748 62.300 0.224 0.000 1.141 264 V CB -1.112 30.796 31.823 0.140 0.000 1.037 264 V HN 0.265 nan 8.190 nan 0.000 0.433 265 N N 3.081 121.895 118.700 0.189 0.000 2.447 265 N HA 0.197 4.933 4.740 -0.006 0.000 0.263 265 N C 0.572 176.100 175.510 0.031 0.000 1.226 265 N CA 0.560 53.664 53.050 0.090 0.000 0.906 265 N CB 0.593 39.120 38.487 0.068 0.000 1.060 265 N HN 0.704 nan 8.380 nan 0.000 0.468 266 S N 1.774 117.336 115.700 -0.231 0.000 2.563 266 S HA 0.502 4.969 4.470 -0.006 0.000 0.284 266 S C 0.882 175.412 174.600 -0.118 0.000 1.331 266 S CA -0.074 57.883 58.200 -0.406 0.000 1.047 266 S CB 0.818 63.806 63.200 -0.353 0.000 0.859 266 S HN 0.897 nan 8.310 nan 0.000 0.514 267 G N 1.788 110.559 108.800 -0.049 0.000 2.362 267 G HA2 0.046 4.003 3.960 -0.006 0.000 0.517 267 G HA3 0.046 4.003 3.960 -0.006 0.000 0.517 267 G C -2.475 172.487 174.900 0.103 0.000 1.256 267 G CA -0.365 44.755 45.100 0.032 0.000 1.027 267 G HN 0.619 nan 8.290 nan 0.000 0.491 268 P HA 0.174 nan 4.420 nan 0.000 0.239 268 P C 0.903 178.257 177.300 0.090 0.000 1.184 268 P CA 1.309 64.456 63.100 0.078 0.000 0.760 268 P CB -0.040 31.686 31.700 0.044 0.000 0.884 269 C N -2.471 116.902 119.300 0.122 0.000 3.240 269 C HA 0.248 4.704 4.460 -0.006 0.000 0.271 269 C C 0.503 175.605 174.990 0.187 0.000 1.534 269 C CA -0.788 58.297 59.018 0.113 0.000 1.796 269 C CB -1.958 25.822 27.740 0.067 0.000 2.892 269 C HN 0.141 nan 8.230 nan 0.000 0.566 270 Y N 2.045 122.408 120.300 0.105 0.000 2.802 270 Y HA 0.361 4.916 4.550 0.008 0.000 0.333 270 Y C 1.366 177.391 175.900 0.208 0.000 1.244 270 Y CA 1.703 59.884 58.100 0.136 0.000 1.558 270 Y CB -0.008 38.558 38.460 0.177 0.000 1.233 270 Y HN 0.600 nan 8.280 nan 0.000 0.547 271 G N 4.580 113.274 108.800 -0.177 0.000 2.148 271 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.254 271 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.254 271 G C 0.460 175.309 174.900 -0.085 0.000 0.981 271 G CA 0.192 45.176 45.100 -0.192 0.000 0.670 271 G HN 0.841 nan 8.290 nan 0.000 0.528 272 R N 1.306 121.778 120.500 -0.047 0.000 2.442 272 R HA 0.446 4.782 4.340 -0.006 0.000 0.291 272 R C 0.936 177.148 176.300 -0.146 0.000 1.069 272 R CA 0.496 56.555 56.100 -0.069 0.000 1.022 272 R CB 0.258 30.541 30.300 -0.027 0.000 0.976 272 R HN 0.323 nan 8.270 nan 0.000 0.443 273 T N 1.380 115.821 114.554 -0.187 0.000 2.727 273 T HA 0.224 4.571 4.350 -0.006 0.000 0.295 273 T C 0.088 174.689 174.700 -0.166 0.000 0.915 273 T CA -0.866 61.065 62.100 -0.281 0.000 1.066 273 T CB 0.963 69.622 68.868 -0.348 0.000 0.891 273 T HN 0.234 nan 8.240 nan 0.000 0.516 274 V N 4.510 124.325 119.914 -0.165 0.000 2.372 274 V HA 0.196 4.313 4.120 -0.006 0.000 0.261 274 V C 0.478 176.513 176.094 -0.098 0.000 1.055 274 V CA -0.880 61.368 62.300 -0.086 0.000 0.930 274 V CB -0.413 31.378 31.823 -0.054 0.000 1.031 274 V HN 1.073 nan 8.190 nan 0.000 0.479 275 C N 3.844 123.122 119.300 -0.036 0.000 2.273 275 C HA 0.319 4.776 4.460 -0.006 0.000 0.328 275 C C 0.705 175.687 174.990 -0.013 0.000 1.275 275 C CA -0.842 58.155 59.018 -0.035 0.000 1.704 275 C CB 0.540 28.284 27.740 0.006 0.000 2.326 275 C HN 0.812 nan 8.230 nan 0.000 0.517 276 D N 2.013 122.421 120.400 0.013 0.000 2.551 276 D HA 0.056 4.693 4.640 -0.006 0.000 0.223 276 D C 1.298 177.598 176.300 -0.000 0.000 1.144 276 D CA 0.213 54.243 54.000 0.051 0.000 1.025 276 D CB 0.089 40.983 40.800 0.156 0.000 1.085 276 D HN 0.618 nan 8.370 nan 0.000 0.506 277 E N 1.117 121.284 120.200 -0.055 0.000 2.097 277 E HA -0.178 4.169 4.350 -0.006 0.000 0.196 277 E C 1.308 177.872 176.600 -0.060 0.000 1.000 277 E CA 0.988 57.322 56.400 -0.110 0.000 0.804 277 E CB 0.240 29.855 29.700 -0.143 0.000 0.740 277 E HN 0.545 nan 8.360 nan 0.000 0.454 278 L N -0.968 120.238 121.223 -0.027 0.000 2.640 278 L HA 0.231 4.567 4.340 -0.006 0.000 0.230 278 L C 1.199 178.067 176.870 -0.004 0.000 1.123 278 L CA 0.188 55.019 54.840 -0.016 0.000 0.900 278 L CB 0.375 42.429 42.059 -0.009 0.000 1.146 278 L HN 0.236 nan 8.230 nan 0.000 0.484 279 G N 0.955 109.759 108.800 0.007 0.000 2.198 279 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.260 279 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.260 279 G C 0.903 175.808 174.900 0.008 0.000 1.025 279 G CA 0.543 45.652 45.100 0.015 0.000 0.769 279 G HN 0.300 nan 8.290 nan 0.000 0.507 280 V N -2.356 117.565 119.914 0.012 0.000 2.759 280 V HA 0.111 4.228 4.120 -0.006 0.000 0.256 280 V C 2.447 178.540 176.094 -0.003 0.000 1.080 280 V CA 2.015 64.318 62.300 0.005 0.000 1.101 280 V CB -0.444 31.385 31.823 0.009 0.000 0.698 280 V HN 0.443 nan 8.190 nan 0.000 0.477 281 L N 1.201 122.422 121.223 -0.004 0.000 2.492 281 L HA 0.375 4.712 4.340 -0.006 0.000 0.223 281 L C 2.013 178.834 176.870 -0.082 0.000 1.132 281 L CA 0.754 55.570 54.840 -0.041 0.000 0.850 281 L CB -0.893 41.136 42.059 -0.049 0.000 0.966 281 L HN 0.589 nan 8.230 nan 0.000 0.454 282 G N 1.123 109.884 108.800 -0.064 0.000 2.225 282 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.267 282 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.267 282 G C 0.171 175.002 174.900 -0.116 0.000 1.024 282 G CA 0.256 45.315 45.100 -0.069 0.000 0.784 282 G HN 0.378 nan 8.290 nan 0.000 0.507 283 K N 0.705 120.993 120.400 -0.188 0.000 2.123 283 K HA 0.475 4.791 4.320 -0.006 0.000 0.259 283 K C -2.090 174.432 176.600 -0.130 0.000 0.960 283 K CA -1.695 54.416 56.287 -0.294 0.000 0.872 283 K CB 1.717 33.731 32.500 -0.811 0.000 1.079 283 K HN 0.092 nan 8.250 nan 0.000 0.440 284 P HA 0.055 nan 4.420 nan 0.000 0.271 284 P C -0.761 176.610 177.300 0.118 0.000 1.216 284 P CA -0.330 62.782 63.100 0.020 0.000 0.776 284 P CB 0.660 32.368 31.700 0.014 0.000 0.881 285 A N 3.125 126.011 122.820 0.109 0.000 2.498 285 A HA 0.106 4.423 4.320 -0.006 0.000 0.239 285 A C 1.045 178.704 177.584 0.125 0.000 1.068 285 A CA -0.066 52.052 52.037 0.135 0.000 0.766 285 A CB -0.358 18.687 19.000 0.075 0.000 1.003 285 A HN 0.729 nan 8.150 nan 0.000 0.497 286 N N -0.393 118.383 118.700 0.126 0.000 2.159 286 N HA 0.140 4.877 4.740 -0.006 0.000 0.217 286 N C -0.501 175.022 175.510 0.023 0.000 1.223 286 N CA 0.322 53.420 53.050 0.080 0.000 0.896 286 N CB 0.639 39.193 38.487 0.112 0.000 1.064 286 N HN 0.347 nan 8.380 nan 0.000 0.518 287 T N 0.121 114.694 114.554 0.031 0.000 2.952 287 T HA 0.344 4.691 4.350 -0.006 0.000 0.305 287 T C -1.041 173.662 174.700 0.005 0.000 1.064 287 T CA -0.761 61.344 62.100 0.009 0.000 1.008 287 T CB 2.354 71.271 68.868 0.082 0.000 1.078 287 T HN -0.056 nan 8.240 nan 0.000 0.459 288 K N 2.258 122.645 120.400 -0.022 0.000 2.284 288 K HA 0.519 4.836 4.320 -0.006 0.000 0.287 288 K C -0.620 175.958 176.600 -0.037 0.000 1.081 288 K CA -0.523 55.749 56.287 -0.025 0.000 0.910 288 K CB 0.868 33.351 32.500 -0.030 0.000 1.088 288 K HN 0.297 nan 8.250 nan 0.000 0.478 289 V N 2.473 122.382 119.914 -0.008 0.000 2.407 289 V HA 0.232 4.349 4.120 -0.006 0.000 0.278 289 V C 0.844 176.960 176.094 0.036 0.000 1.037 289 V CA -1.030 61.283 62.300 0.023 0.000 0.900 289 V CB 1.442 33.288 31.823 0.037 0.000 0.983 289 V HN 0.890 nan 8.190 nan 0.000 0.459 290 G N 4.187 113.015 108.800 0.046 0.000 2.299 290 G HA2 0.327 4.284 3.960 -0.006 0.000 0.256 290 G HA3 0.327 4.284 3.960 -0.006 0.000 0.256 290 G C 0.585 175.570 174.900 0.141 0.000 1.259 290 G CA -0.177 44.960 45.100 0.061 0.000 0.943 290 G HN 0.545 nan 8.290 nan 0.000 0.479 291 I N 1.391 122.031 120.570 0.117 0.000 3.196 291 I HA 0.145 4.312 4.170 -0.006 0.000 0.248 291 I C 1.402 177.585 176.117 0.110 0.000 1.105 291 I CA 1.043 62.435 61.300 0.154 0.000 1.482 291 I CB -0.663 37.391 38.000 0.091 0.000 1.400 291 I HN 0.538 nan 8.210 nan 0.000 0.464 292 T N 0.018 114.614 114.554 0.071 0.000 2.909 292 T HA 0.704 5.050 4.350 -0.006 0.000 0.299 292 T C -0.764 173.963 174.700 0.046 0.000 1.073 292 T CA -0.500 61.633 62.100 0.054 0.000 0.999 292 T CB 2.786 71.684 68.868 0.050 0.000 1.098 292 T HN 0.095 nan 8.240 nan 0.000 0.477 293 I N 1.479 122.073 120.570 0.041 0.000 2.509 293 I HA 0.400 4.567 4.170 -0.006 0.000 0.293 293 I C -0.929 175.252 176.117 0.106 0.000 1.020 293 I CA -0.764 60.575 61.300 0.065 0.000 1.088 293 I CB 1.696 39.687 38.000 -0.015 0.000 1.267 293 I HN 0.742 nan 8.210 nan 0.000 0.430 294 D N 5.240 125.753 120.400 0.188 0.000 2.383 294 D HA 0.016 4.653 4.640 -0.006 0.000 0.245 294 D C 1.317 177.806 176.300 0.315 0.000 1.263 294 D CA 0.070 54.213 54.000 0.239 0.000 0.936 294 D CB 1.016 41.957 40.800 0.236 0.000 1.053 294 D HN 0.693 nan 8.370 nan 0.000 0.507 295 T N 0.469 115.138 114.554 0.192 0.000 2.881 295 T HA -0.159 4.188 4.350 -0.006 0.000 0.270 295 T C 1.178 176.009 174.700 0.218 0.000 1.068 295 T CA 0.748 62.931 62.100 0.138 0.000 1.131 295 T CB 0.145 69.142 68.868 0.215 0.000 0.871 295 T HN 0.224 nan 8.240 nan 0.000 0.479 296 D N 0.498 121.055 120.400 0.261 0.000 2.097 296 D HA -0.049 4.587 4.640 -0.006 0.000 0.197 296 D C 1.558 177.996 176.300 0.231 0.000 0.984 296 D CA 1.042 55.192 54.000 0.250 0.000 0.826 296 D CB -0.580 40.342 40.800 0.204 0.000 0.973 296 D HN 0.645 nan 8.370 nan 0.000 0.460 297 W N 1.375 122.732 121.300 0.096 0.000 2.335 297 W HA -0.261 4.395 4.660 -0.006 0.000 0.311 297 W C 2.073 178.640 176.519 0.081 0.000 1.213 297 W CA 1.181 58.572 57.345 0.078 0.000 1.274 297 W CB -0.819 28.680 29.460 0.064 0.000 1.148 297 W HN -0.062 nan 8.180 nan 0.000 0.498 298 F N -0.297 119.338 119.950 -0.525 0.000 2.113 298 F HA -0.073 4.451 4.527 -0.005 0.000 0.297 298 F C 1.838 177.257 175.800 -0.634 0.000 1.103 298 F CA 2.116 59.503 58.000 -1.022 0.000 1.248 298 F CB -1.202 37.310 39.000 -0.814 0.000 0.999 298 F HN -0.087 nan 8.300 nan 0.000 0.475 299 W N 0.409 121.489 121.300 -0.368 0.000 2.374 299 W HA -0.013 4.643 4.660 -0.006 0.000 0.288 299 W C 2.624 178.932 176.519 -0.353 0.000 1.218 299 W CA 0.738 57.846 57.345 -0.395 0.000 1.245 299 W CB -0.969 28.401 29.460 -0.150 0.000 1.126 299 W HN 0.159 nan 8.180 nan 0.000 0.545 300 G N 0.522 109.281 108.800 -0.068 0.000 2.418 300 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.217 300 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.217 300 G C 1.370 176.166 174.900 -0.174 0.000 1.158 300 G CA 1.002 46.053 45.100 -0.082 0.000 0.771 300 G HN 0.154 nan 8.290 nan 0.000 0.545 301 L N 0.939 121.939 121.223 -0.372 0.000 2.046 301 L HA -0.006 4.331 4.340 -0.006 0.000 0.208 301 L C 2.970 179.663 176.870 -0.296 0.000 1.077 301 L CA 1.338 55.957 54.840 -0.369 0.000 0.747 301 L CB -0.589 41.086 42.059 -0.640 0.000 0.896 301 L HN 0.097 nan 8.230 nan 0.000 0.432 302 V N -0.133 119.521 119.914 -0.433 0.000 2.255 302 V HA -0.346 3.771 4.120 -0.006 0.000 0.247 302 V C 2.572 178.572 176.094 -0.157 0.000 1.051 302 V CA 2.099 64.230 62.300 -0.281 0.000 1.018 302 V CB -0.796 30.872 31.823 -0.258 0.000 0.641 302 V HN 0.619 nan 8.190 nan 0.000 0.445 303 E N 0.179 120.285 120.200 -0.156 0.000 2.058 303 E HA -0.315 4.032 4.350 -0.006 0.000 0.194 303 E C 2.279 178.846 176.600 -0.055 0.000 0.997 303 E CA 1.802 58.130 56.400 -0.119 0.000 0.801 303 E CB -0.205 29.432 29.700 -0.105 0.000 0.746 303 E HN 0.712 nan 8.360 nan 0.000 0.450 304 E N -0.393 119.784 120.200 -0.038 0.000 2.097 304 E HA -0.236 4.111 4.350 -0.006 0.000 0.196 304 E C 2.023 178.646 176.600 0.039 0.000 1.000 304 E CA 1.686 58.089 56.400 0.005 0.000 0.804 304 E CB -0.097 29.621 29.700 0.029 0.000 0.740 304 E HN 0.424 nan 8.360 nan 0.000 0.454 305 C N -0.287 119.053 119.300 0.068 0.000 2.457 305 C HA -0.036 4.420 4.460 -0.006 0.000 0.278 305 C C 2.636 177.758 174.990 0.220 0.000 1.309 305 C CA 0.218 59.322 59.018 0.143 0.000 1.735 305 C CB -0.659 27.185 27.740 0.173 0.000 1.992 305 C HN 0.330 nan 8.230 nan 0.000 0.493 306 V N 1.131 121.122 119.914 0.128 0.000 2.469 306 V HA -0.222 3.895 4.120 -0.006 0.000 0.251 306 V C 2.632 178.828 176.094 0.170 0.000 1.064 306 V CA 1.793 64.170 62.300 0.128 0.000 1.066 306 V CB -0.643 31.162 31.823 -0.029 0.000 0.667 306 V HN 0.525 nan 8.190 nan 0.000 0.461 307 R N -0.005 120.551 120.500 0.093 0.000 2.115 307 R HA -0.032 4.305 4.340 -0.006 0.000 0.226 307 R C 2.386 178.716 176.300 0.050 0.000 1.100 307 R CA 1.135 57.268 56.100 0.055 0.000 0.980 307 R CB -0.707 29.600 30.300 0.012 0.000 0.875 307 R HN 0.571 nan 8.270 nan 0.000 0.445 308 G N -0.430 108.385 108.800 0.024 0.000 2.564 308 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.216 308 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.216 308 G C 0.671 175.459 174.900 -0.186 0.000 1.124 308 G CA 0.599 45.635 45.100 -0.107 0.000 0.764 308 G HN 0.350 nan 8.290 nan 0.000 0.550 309 Y N -0.346 119.957 120.300 0.006 0.000 2.467 309 Y HA 0.402 4.949 4.550 -0.006 0.000 0.250 309 Y C 1.213 177.117 175.900 0.007 0.000 1.155 309 Y CA -0.971 57.137 58.100 0.013 0.000 1.249 309 Y CB 0.512 38.986 38.460 0.024 0.000 1.146 309 Y HN -0.004 nan 8.280 nan 0.000 0.524 310 I N 1.973 122.619 120.570 0.128 0.000 2.587 310 I HA -0.038 4.129 4.170 -0.006 0.000 0.284 310 I C 0.329 176.472 176.117 0.043 0.000 1.134 310 I CA 0.237 61.579 61.300 0.070 0.000 1.410 310 I CB 0.478 38.502 38.000 0.041 0.000 1.392 310 I HN 0.085 nan 8.210 nan 0.000 0.545 311 K N 0.000 120.425 120.400 0.042 0.000 2.780 311 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 311 K CA 0.000 56.305 56.287 0.030 0.000 0.838 311 K CB 0.000 32.521 32.500 0.035 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543