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 2bco_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLFRQSFLTD TLDVHIXVAP AEQVLSNGVQ LKLYQRGVLE VIPENPTQET DATA SEQUENCE KNIIISCGIH GDETAPXELV DSIIKDIESG FQKVDARCLF IIAHPESTLA DATA SEQUENCE HTRFLEENLN RLFDEKEHEP TKELAIADTL KLLVRDFYQD TEPKTRWHLD DATA SEQUENCE LHCAIRGSKH YTFAVSPKTR HPVRSKALVD FLDSAHIEAV LLSNSPSSTF DATA SEQUENCE SWYSAENYSA QALTXELGRV ARIGENALDR LTAFDLALRN LIAEAQPEHL DATA SEQUENCE SKPCIKYRVS RTIVRLHDDF DFXFDDNVEN FTSFVHGEVF GHDGDKPLXA DATA SEQUENCE KNDNEAIVFP NRHVAIGQRA ALXVCEVKTR FEEGELVYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.549 174.600 -0.085 0.000 1.055 4 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 5 L N 1.585 122.686 121.223 -0.202 0.000 2.416 5 L HA 0.604 4.938 4.340 -0.009 0.000 0.216 5 L C -0.494 176.055 176.870 -0.535 0.000 1.098 5 L CA 1.051 55.626 54.840 -0.441 0.000 0.840 5 L CB 0.045 41.678 42.059 -0.709 0.000 0.981 5 L HN 0.343 nan 8.230 nan 0.000 0.462 6 F N -1.622 118.335 119.950 0.011 0.000 2.470 6 F HA 0.378 4.900 4.527 -0.008 0.000 0.329 6 F C 1.617 177.431 175.800 0.022 0.000 1.072 6 F CA -0.668 57.352 58.000 0.032 0.000 0.989 6 F CB 0.909 39.940 39.000 0.052 0.000 1.193 6 F HN -0.273 nan 8.300 nan 0.000 0.481 7 R N 0.624 121.256 120.500 0.221 0.000 2.066 7 R HA -0.140 4.195 4.340 -0.009 0.000 0.232 7 R C 1.406 177.776 176.300 0.115 0.000 1.131 7 R CA 2.270 58.445 56.100 0.125 0.000 0.955 7 R CB 0.056 30.416 30.300 0.100 0.000 0.851 7 R HN 0.907 nan 8.270 nan 0.000 0.432 8 Q N -1.254 118.624 119.800 0.130 0.000 2.570 8 Q HA 0.089 4.424 4.340 -0.009 0.000 0.222 8 Q C -0.663 175.369 176.000 0.053 0.000 0.769 8 Q CA 0.347 56.194 55.803 0.074 0.000 0.934 8 Q CB 1.036 29.797 28.738 0.037 0.000 1.309 8 Q HN 0.285 nan 8.270 nan 0.000 0.565 9 S N -1.834 113.872 115.700 0.009 0.000 2.615 9 S HA 0.224 4.689 4.470 -0.009 0.000 0.268 9 S C -0.065 174.288 174.600 -0.411 0.000 1.146 9 S CA -0.581 57.505 58.200 -0.189 0.000 0.818 9 S CB -0.024 63.092 63.200 -0.141 0.000 1.111 9 S HN 0.188 nan 8.310 nan 0.000 0.465 10 F N 1.200 120.527 119.950 -1.039 0.000 2.095 10 F HA 0.046 4.569 4.527 -0.007 0.000 0.298 10 F C 1.755 177.352 175.800 -0.337 0.000 1.104 10 F CA 1.991 59.411 58.000 -0.966 0.000 1.232 10 F CB -0.564 37.923 39.000 -0.855 0.000 0.987 10 F HN 0.587 nan 8.300 nan 0.000 0.475 11 L N -0.274 120.746 121.223 -0.338 0.000 2.109 11 L HA -0.078 4.257 4.340 -0.009 0.000 0.207 11 L C 2.171 178.922 176.870 -0.198 0.000 1.086 11 L CA 2.306 56.954 54.840 -0.319 0.000 0.760 11 L CB -1.269 40.682 42.059 -0.180 0.000 0.910 11 L HN 0.149 nan 8.230 nan 0.000 0.437 12 T N -0.530 113.945 114.554 -0.132 0.000 2.770 12 T HA -0.123 4.222 4.350 -0.009 0.000 0.263 12 T C 1.422 176.098 174.700 -0.041 0.000 1.039 12 T CA 1.494 63.554 62.100 -0.068 0.000 1.142 12 T CB -0.284 68.561 68.868 -0.038 0.000 0.868 12 T HN 0.335 nan 8.240 nan 0.000 0.435 13 D N 0.956 121.346 120.400 -0.016 0.000 2.117 13 D HA -0.064 4.571 4.640 -0.009 0.000 0.197 13 D C 2.330 178.636 176.300 0.010 0.000 0.987 13 D CA 1.179 55.211 54.000 0.054 0.000 0.829 13 D CB -0.655 40.259 40.800 0.191 0.000 0.961 13 D HN 0.275 nan 8.370 nan 0.000 0.460 14 T N 0.550 115.056 114.554 -0.080 0.000 2.759 14 T HA -0.126 4.219 4.350 -0.009 0.000 0.269 14 T C 1.631 176.284 174.700 -0.079 0.000 1.042 14 T CA 0.603 62.630 62.100 -0.122 0.000 1.140 14 T CB -0.156 68.517 68.868 -0.325 0.000 0.864 14 T HN 0.023 nan 8.240 nan 0.000 0.455 15 L N 0.825 122.001 121.223 -0.078 0.000 2.395 15 L HA 0.205 4.540 4.340 -0.009 0.000 0.218 15 L C 0.638 177.500 176.870 -0.013 0.000 1.130 15 L CA 0.716 55.526 54.840 -0.051 0.000 0.826 15 L CB -0.507 41.520 42.059 -0.054 0.000 0.941 15 L HN 0.156 nan 8.230 nan 0.000 0.451 16 D N -1.470 118.936 120.400 0.009 0.000 2.359 16 D HA 0.141 4.776 4.640 -0.009 0.000 0.230 16 D C 1.207 177.551 176.300 0.073 0.000 1.118 16 D CA -0.056 53.973 54.000 0.049 0.000 0.844 16 D CB 1.280 42.113 40.800 0.054 0.000 1.059 16 D HN -0.137 nan 8.370 nan 0.000 0.493 17 V N 3.326 123.303 119.914 0.107 0.000 2.626 17 V HA -0.162 3.953 4.120 -0.009 0.000 0.252 17 V C 0.602 176.693 176.094 -0.004 0.000 1.067 17 V CA 1.181 63.515 62.300 0.057 0.000 1.081 17 V CB -0.959 30.892 31.823 0.047 0.000 0.686 17 V HN 0.593 nan 8.190 nan 0.000 0.468 18 H N -0.114 118.961 119.070 0.008 0.000 2.588 18 H HA 0.637 5.189 4.556 -0.007 0.000 0.223 18 H C -0.096 175.242 175.328 0.017 0.000 1.804 18 H CA -0.116 55.938 56.048 0.011 0.000 1.269 18 H CB -0.282 29.485 29.762 0.008 0.000 1.670 18 H HN 0.321 nan 8.280 nan 0.000 0.539 22 A N 1.300 124.138 122.820 0.029 0.000 2.327 22 A HA 0.916 5.231 4.320 -0.009 0.000 0.283 22 A C -2.013 175.584 177.584 0.021 0.000 1.127 22 A CA -1.381 50.670 52.037 0.024 0.000 0.810 22 A CB 0.012 19.019 19.000 0.012 0.000 1.066 22 A HN 0.447 nan 8.150 nan 0.000 0.492 23 P HA 0.359 nan 4.420 nan 0.000 0.265 23 P C -0.432 176.857 177.300 -0.018 0.000 1.187 23 P CA 0.634 63.749 63.100 0.026 0.000 0.766 23 P CB 0.740 32.475 31.700 0.059 0.000 0.820 24 A N 1.874 124.658 122.820 -0.060 0.000 2.589 24 A HA 0.585 4.900 4.320 -0.009 0.000 0.296 24 A C -0.960 176.544 177.584 -0.134 0.000 1.062 24 A CA -0.647 51.336 52.037 -0.090 0.000 0.686 24 A CB 1.315 20.251 19.000 -0.106 0.000 1.282 24 A HN 0.584 nan 8.150 nan 0.000 0.404 25 E N 0.875 121.004 120.200 -0.118 0.000 2.378 25 E HA 0.797 5.142 4.350 -0.009 0.000 0.265 25 E C -0.638 175.892 176.600 -0.117 0.000 0.932 25 E CA -0.832 55.490 56.400 -0.130 0.000 0.795 25 E CB 1.792 31.433 29.700 -0.098 0.000 1.296 25 E HN 0.680 nan 8.360 nan 0.000 0.438 26 Q N 0.910 120.644 119.800 -0.110 0.000 2.403 26 Q HA 0.346 4.681 4.340 -0.009 0.000 0.267 26 Q C -2.110 173.848 176.000 -0.069 0.000 0.991 26 Q CA -0.765 54.983 55.803 -0.091 0.000 0.906 26 Q CB 2.386 31.054 28.738 -0.116 0.000 1.422 26 Q HN 0.525 nan 8.270 nan 0.000 0.400 27 V N 4.910 124.794 119.914 -0.050 0.000 2.370 27 V HA 0.421 4.536 4.120 -0.009 0.000 0.283 27 V C 0.245 176.321 176.094 -0.030 0.000 1.023 27 V CA -0.577 61.702 62.300 -0.036 0.000 0.857 27 V CB 1.219 33.025 31.823 -0.028 0.000 0.985 27 V HN 0.734 nan 8.190 nan 0.000 0.443 28 L N 2.830 124.039 121.223 -0.024 0.000 2.456 28 L HA 0.280 4.615 4.340 -0.009 0.000 0.257 28 L C 1.918 178.781 176.870 -0.012 0.000 1.162 28 L CA 0.130 54.960 54.840 -0.016 0.000 0.808 28 L CB 0.830 42.882 42.059 -0.011 0.000 1.136 28 L HN 0.736 nan 8.230 nan 0.000 0.466 29 S N 1.061 116.757 115.700 -0.007 0.000 2.383 29 S HA -0.170 4.295 4.470 -0.009 0.000 0.229 29 S C 1.400 175.996 174.600 -0.006 0.000 1.030 29 S CA 1.911 60.107 58.200 -0.006 0.000 1.002 29 S CB -0.340 62.859 63.200 -0.002 0.000 0.829 29 S HN 0.875 nan 8.310 nan 0.000 0.467 30 N N 0.201 118.898 118.700 -0.006 0.000 2.383 30 N HA 0.228 4.962 4.740 -0.009 0.000 0.192 30 N C 1.180 176.684 175.510 -0.010 0.000 1.141 30 N CA 1.009 54.054 53.050 -0.008 0.000 0.851 30 N CB -0.475 38.007 38.487 -0.009 0.000 0.976 30 N HN 0.510 nan 8.380 nan 0.000 0.465 31 G N -1.101 107.693 108.800 -0.010 0.000 2.234 31 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.235 31 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.235 31 G C -0.168 174.726 174.900 -0.011 0.000 0.997 31 G CA 0.125 45.218 45.100 -0.011 0.000 0.623 31 G HN 0.314 nan 8.290 nan 0.000 0.514 32 V N 1.719 121.628 119.914 -0.009 0.000 2.673 32 V HA 0.366 4.481 4.120 -0.009 0.000 0.303 32 V C 0.740 176.826 176.094 -0.013 0.000 1.046 32 V CA 0.842 63.138 62.300 -0.007 0.000 1.126 32 V CB 1.604 33.426 31.823 -0.002 0.000 0.934 32 V HN 0.562 nan 8.190 nan 0.000 0.487 33 Q N 4.235 124.028 119.800 -0.012 0.000 2.316 33 Q HA 0.626 4.961 4.340 -0.009 0.000 0.264 33 Q C -1.494 174.484 176.000 -0.038 0.000 0.987 33 Q CA -0.665 55.122 55.803 -0.027 0.000 0.852 33 Q CB 1.486 30.211 28.738 -0.022 0.000 1.287 33 Q HN 0.697 nan 8.270 nan 0.000 0.448 34 L N 3.853 125.034 121.223 -0.070 0.000 2.333 34 L HA 0.581 4.916 4.340 -0.009 0.000 0.280 34 L C -0.745 176.028 176.870 -0.162 0.000 1.004 34 L CA -0.661 54.117 54.840 -0.102 0.000 0.820 34 L CB 1.743 43.735 42.059 -0.112 0.000 1.247 34 L HN 0.508 nan 8.230 nan 0.000 0.416 35 K N 4.192 124.460 120.400 -0.220 0.000 2.545 35 K HA 0.420 4.735 4.320 -0.009 0.000 0.252 35 K C -1.326 175.020 176.600 -0.423 0.000 0.948 35 K CA -0.797 55.279 56.287 -0.352 0.000 0.827 35 K CB 2.781 34.988 32.500 -0.488 0.000 1.128 35 K HN 0.267 nan 8.250 nan 0.000 0.429 36 L N 4.273 125.318 121.223 -0.296 0.000 2.288 36 L HA 0.236 4.571 4.340 -0.009 0.000 0.283 36 L C 0.078 176.894 176.870 -0.090 0.000 1.072 36 L CA 0.009 54.760 54.840 -0.148 0.000 0.862 36 L CB -0.065 41.945 42.059 -0.083 0.000 1.245 36 L HN 0.569 nan 8.230 nan 0.000 0.432 37 Y N 2.498 122.829 120.300 0.052 0.000 2.200 37 Y HA -0.080 4.464 4.550 -0.009 0.000 0.290 37 Y C 1.176 177.106 175.900 0.049 0.000 1.137 37 Y CA 1.140 59.266 58.100 0.044 0.000 1.163 37 Y CB -0.130 38.356 38.460 0.043 0.000 0.988 37 Y HN 0.685 nan 8.280 nan 0.000 0.518 38 Q N -1.655 118.288 119.800 0.237 0.000 2.832 38 Q HA 0.267 4.602 4.340 -0.009 0.000 0.322 38 Q C -0.924 175.176 176.000 0.167 0.000 0.842 38 Q CA -1.223 54.675 55.803 0.158 0.000 0.780 38 Q CB 1.141 29.955 28.738 0.125 0.000 1.411 38 Q HN 0.051 nan 8.270 nan 0.000 0.490 39 R N -0.075 120.497 120.500 0.121 0.000 2.480 39 R HA 0.271 4.606 4.340 -0.009 0.000 0.303 39 R C 0.702 177.074 176.300 0.121 0.000 0.985 39 R CA 1.950 58.117 56.100 0.113 0.000 1.051 39 R CB -0.661 29.673 30.300 0.057 0.000 0.935 39 R HN 0.983 nan 8.270 nan 0.000 0.410 40 G N 2.545 111.436 108.800 0.152 0.000 2.143 40 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.248 40 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.248 40 G C -0.384 174.749 174.900 0.387 0.000 0.991 40 G CA 0.143 45.307 45.100 0.107 0.000 0.689 40 G HN 0.527 nan 8.290 nan 0.000 0.522 41 V N 1.265 121.440 119.914 0.434 0.000 2.409 41 V HA 0.665 4.780 4.120 -0.009 0.000 0.290 41 V C 0.081 176.362 176.094 0.310 0.000 1.017 41 V CA -0.740 61.779 62.300 0.364 0.000 0.841 41 V CB 1.914 33.909 31.823 0.287 0.000 1.003 41 V HN 0.345 nan 8.190 nan 0.000 0.426 42 L N 4.258 125.599 121.223 0.196 0.000 2.376 42 L HA 0.637 4.972 4.340 -0.009 0.000 0.275 42 L C -0.314 176.568 176.870 0.020 0.000 0.987 42 L CA -0.278 54.547 54.840 -0.026 0.000 0.828 42 L CB 2.147 43.955 42.059 -0.418 0.000 1.249 42 L HN 0.747 nan 8.230 nan 0.000 0.409 43 E N 3.271 123.435 120.200 -0.060 0.000 2.231 43 E HA 0.532 4.877 4.350 -0.009 0.000 0.277 43 E C -1.598 175.019 176.600 0.028 0.000 0.999 43 E CA -0.656 55.753 56.400 0.016 0.000 0.827 43 E CB 2.056 31.793 29.700 0.061 0.000 1.101 43 E HN 0.392 nan 8.360 nan 0.000 0.393 44 V N 6.106 126.085 119.914 0.109 0.000 2.443 44 V HA 0.384 4.498 4.120 -0.009 0.000 0.293 44 V C -0.266 175.887 176.094 0.099 0.000 1.021 44 V CA -0.613 61.748 62.300 0.101 0.000 0.848 44 V CB 1.242 33.178 31.823 0.188 0.000 0.998 44 V HN 0.628 nan 8.190 nan 0.000 0.424 45 I N 6.655 127.259 120.570 0.058 0.000 2.441 45 I HA 0.454 4.618 4.170 -0.009 0.000 0.295 45 I C -2.432 173.699 176.117 0.025 0.000 0.994 45 I CA -2.190 59.139 61.300 0.048 0.000 1.144 45 I CB 2.619 40.640 38.000 0.035 0.000 1.314 45 I HN 0.390 nan 8.210 nan 0.000 0.445 46 P HA 0.055 nan 4.420 nan 0.000 0.272 46 P C 0.476 177.775 177.300 -0.002 0.000 1.230 46 P CA -0.275 62.827 63.100 0.004 0.000 0.788 46 P CB 0.805 32.503 31.700 -0.003 0.000 0.949 47 E N 1.508 121.704 120.200 -0.006 0.000 2.077 47 E HA -0.224 4.120 4.350 -0.009 0.000 0.193 47 E C 0.227 176.821 176.600 -0.009 0.000 0.989 47 E CA 1.102 57.497 56.400 -0.009 0.000 0.800 47 E CB -0.064 29.630 29.700 -0.010 0.000 0.746 47 E HN 0.309 nan 8.360 nan 0.000 0.452 48 N N 0.944 119.638 118.700 -0.011 0.000 2.851 48 N HA 0.234 4.969 4.740 -0.009 0.000 0.248 48 N C -2.768 172.734 175.510 -0.013 0.000 1.221 48 N CA -1.779 51.263 53.050 -0.012 0.000 0.847 48 N CB 1.262 39.742 38.487 -0.013 0.000 1.150 48 N HN -0.077 nan 8.380 nan 0.000 0.507 49 P HA 0.208 nan 4.420 nan 0.000 0.271 49 P C -0.387 176.903 177.300 -0.017 0.000 1.216 49 P CA -0.219 62.872 63.100 -0.016 0.000 0.776 49 P CB 1.176 32.866 31.700 -0.016 0.000 0.881 50 T N -2.066 112.477 114.554 -0.018 0.000 2.716 50 T HA 0.198 4.543 4.350 -0.009 0.000 0.286 50 T C 0.935 175.625 174.700 -0.018 0.000 1.052 50 T CA -0.621 61.469 62.100 -0.016 0.000 1.024 50 T CB 1.092 69.951 68.868 -0.014 0.000 1.349 50 T HN 0.363 nan 8.240 nan 0.000 0.525 51 Q N 0.141 119.931 119.800 -0.015 0.000 2.369 51 Q HA -0.036 4.299 4.340 -0.009 0.000 0.206 51 Q C 0.661 176.655 176.000 -0.011 0.000 0.963 51 Q CA 1.289 57.083 55.803 -0.015 0.000 0.894 51 Q CB -0.180 28.549 28.738 -0.014 0.000 0.965 51 Q HN 0.745 nan 8.270 nan 0.000 0.475 52 E N 1.357 121.552 120.200 -0.008 0.000 2.481 52 E HA 0.141 4.486 4.350 -0.009 0.000 0.198 52 E C -0.173 176.427 176.600 0.000 0.000 1.027 52 E CA 0.031 56.431 56.400 0.001 0.000 0.900 52 E CB 0.452 30.152 29.700 0.001 0.000 0.993 52 E HN 0.188 nan 8.360 nan 0.000 0.482 53 T N 2.562 117.110 114.554 -0.011 0.000 2.853 53 T HA 0.079 4.423 4.350 -0.009 0.000 0.298 53 T C 0.505 175.198 174.700 -0.011 0.000 0.978 53 T CA 0.250 62.339 62.100 -0.019 0.000 1.152 53 T CB 0.782 69.635 68.868 -0.024 0.000 0.914 53 T HN -0.078 nan 8.240 nan 0.000 0.539 54 K N 3.559 123.942 120.400 -0.029 0.000 2.295 54 K HA 0.164 4.479 4.320 -0.009 0.000 0.270 54 K C 0.226 176.835 176.600 0.014 0.000 1.011 54 K CA -0.417 55.862 56.287 -0.014 0.000 0.953 54 K CB 0.410 32.790 32.500 -0.200 0.000 0.956 54 K HN 0.493 nan 8.250 nan 0.000 0.477 55 N N 3.312 122.082 118.700 0.117 0.000 2.626 55 N HA 0.260 4.995 4.740 -0.009 0.000 0.242 55 N C -0.845 174.931 175.510 0.443 0.000 1.005 55 N CA -0.270 52.891 53.050 0.185 0.000 0.905 55 N CB 0.847 39.324 38.487 -0.016 0.000 1.128 55 N HN 0.356 nan 8.380 nan 0.000 0.512 56 I N 2.644 123.397 120.570 0.304 0.000 2.339 56 I HA 0.420 4.585 4.170 -0.009 0.000 0.290 56 I C 0.329 176.390 176.117 -0.093 0.000 0.994 56 I CA -0.642 60.739 61.300 0.135 0.000 1.191 56 I CB 1.484 39.394 38.000 -0.151 0.000 1.343 56 I HN 0.162 nan 8.210 nan 0.000 0.458 57 I N 7.202 127.691 120.570 -0.135 0.000 2.315 57 I HA 0.345 4.510 4.170 -0.009 0.000 0.291 57 I C -0.265 175.696 176.117 -0.259 0.000 1.006 57 I CA -0.317 60.692 61.300 -0.485 0.000 1.265 57 I CB 1.119 38.669 38.000 -0.750 0.000 1.387 57 I HN 0.430 nan 8.210 nan 0.000 0.475 58 I N 6.427 126.793 120.570 -0.339 0.000 2.437 58 I HA 0.196 4.361 4.170 -0.009 0.000 0.279 58 I C 0.042 176.176 176.117 0.028 0.000 1.028 58 I CA -0.181 61.037 61.300 -0.136 0.000 1.142 58 I CB 1.132 38.939 38.000 -0.322 0.000 1.266 58 I HN 0.543 nan 8.210 nan 0.000 0.461 59 S N 5.018 120.826 115.700 0.180 0.000 2.593 59 S HA 0.840 5.305 4.470 -0.009 0.000 0.297 59 S C -0.288 174.441 174.600 0.215 0.000 1.112 59 S CA -0.666 57.690 58.200 0.260 0.000 1.043 59 S CB 2.010 65.506 63.200 0.492 0.000 1.054 59 S HN 0.759 nan 8.310 nan 0.000 0.516 60 C N -1.215 118.180 119.300 0.159 0.000 3.241 60 C HA 0.953 5.408 4.460 -0.009 0.000 0.312 60 C C 1.112 176.104 174.990 0.002 0.000 1.350 60 C CA 0.015 59.067 59.018 0.056 0.000 1.415 60 C CB 0.351 28.148 27.740 0.096 0.000 1.770 60 C HN 2.217 nan 8.230 nan 0.000 0.466 61 G N 0.958 109.714 108.800 -0.073 0.000 2.153 61 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.252 61 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.252 61 G C 0.453 175.340 174.900 -0.022 0.000 0.994 61 G CA 0.409 45.485 45.100 -0.040 0.000 0.698 61 G HN 0.972 nan 8.290 nan 0.000 0.521 62 I N 0.456 120.947 120.570 -0.130 0.000 2.335 62 I HA -0.073 4.092 4.170 -0.009 0.000 0.251 62 I C 1.284 177.437 176.117 0.061 0.000 1.129 62 I CA 1.392 62.650 61.300 -0.071 0.000 1.402 62 I CB -0.763 37.164 38.000 -0.122 0.000 1.069 62 I HN 0.475 nan 8.210 nan 0.000 0.424 63 H N -0.969 118.124 119.070 0.038 0.000 2.511 63 H HA 0.285 4.836 4.556 -0.009 0.000 0.328 63 H C 1.382 176.715 175.328 0.008 0.000 1.044 63 H CA -0.145 55.954 56.048 0.085 0.000 1.212 63 H CB 1.511 31.342 29.762 0.114 0.000 1.428 63 H HN 0.082 nan 8.280 nan 0.000 0.483 64 G N 2.308 111.163 108.800 0.092 0.000 2.469 64 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.219 64 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.219 64 G C 1.134 176.032 174.900 -0.003 0.000 1.150 64 G CA 1.078 46.164 45.100 -0.024 0.000 0.763 64 G HN 0.748 nan 8.290 nan 0.000 0.561 65 D N 0.484 120.892 120.400 0.013 0.000 2.363 65 D HA 0.005 4.640 4.640 -0.009 0.000 0.226 65 D C 0.659 176.981 176.300 0.036 0.000 1.020 65 D CA 0.059 54.073 54.000 0.025 0.000 0.892 65 D CB -0.313 40.491 40.800 0.007 0.000 0.900 65 D HN 0.376 nan 8.370 nan 0.000 0.531 66 E N 0.447 120.675 120.200 0.045 0.000 2.069 66 E HA 0.099 4.444 4.350 -0.009 0.000 0.254 66 E C 0.927 177.536 176.600 0.016 0.000 1.088 66 E CA -0.165 56.257 56.400 0.037 0.000 1.017 66 E CB 0.581 30.313 29.700 0.053 0.000 1.226 66 E HN 0.308 nan 8.360 nan 0.000 0.458 67 T N -1.561 113.006 114.554 0.021 0.000 2.942 67 T HA -0.083 4.262 4.350 -0.009 0.000 0.265 67 T C 2.053 176.768 174.700 0.026 0.000 1.062 67 T CA 0.728 62.839 62.100 0.019 0.000 1.139 67 T CB 0.052 68.934 68.868 0.023 0.000 0.883 67 T HN 0.270 nan 8.240 nan 0.000 0.468 68 A N 3.182 126.021 122.820 0.030 0.000 1.896 68 A HA 0.033 4.347 4.320 -0.009 0.000 0.220 68 A C -0.836 176.784 177.584 0.060 0.000 1.206 68 A CA 1.019 53.083 52.037 0.045 0.000 0.647 68 A CB -1.824 17.201 19.000 0.042 0.000 0.828 68 A HN 0.494 nan 8.150 nan 0.000 0.455 72 L N 1.587 122.876 121.223 0.109 0.000 2.046 72 L HA -0.106 4.229 4.340 -0.009 0.000 0.208 72 L C 2.489 179.442 176.870 0.139 0.000 1.077 72 L CA 1.228 56.155 54.840 0.145 0.000 0.747 72 L CB -0.491 41.711 42.059 0.239 0.000 0.896 72 L HN 0.008 nan 8.230 nan 0.000 0.432 73 V N 0.157 120.173 119.914 0.170 0.000 2.343 73 V HA -0.323 3.792 4.120 -0.009 0.000 0.247 73 V C 2.189 178.309 176.094 0.044 0.000 1.051 73 V CA 2.187 64.594 62.300 0.177 0.000 1.036 73 V CB -0.502 31.501 31.823 0.299 0.000 0.654 73 V HN 0.488 nan 8.190 nan 0.000 0.451 74 D N -0.124 120.307 120.400 0.052 0.000 2.149 74 D HA -0.152 4.483 4.640 -0.009 0.000 0.198 74 D C 2.222 178.488 176.300 -0.057 0.000 0.990 74 D CA 1.685 55.680 54.000 -0.008 0.000 0.839 74 D CB -0.016 40.768 40.800 -0.026 0.000 0.948 74 D HN 0.403 nan 8.370 nan 0.000 0.460 75 S N -0.763 114.922 115.700 -0.025 0.000 2.406 75 S HA 0.013 4.478 4.470 -0.009 0.000 0.228 75 S C 2.032 176.611 174.600 -0.035 0.000 1.020 75 S CA 0.249 58.430 58.200 -0.031 0.000 0.965 75 S CB -0.077 63.120 63.200 -0.004 0.000 0.798 75 S HN 0.330 nan 8.310 nan 0.000 0.488 76 I N 1.428 121.976 120.570 -0.036 0.000 2.252 76 I HA -0.138 4.027 4.170 -0.009 0.000 0.245 76 I C 1.846 177.864 176.117 -0.165 0.000 1.102 76 I CA 0.821 62.092 61.300 -0.049 0.000 1.385 76 I CB -0.231 37.770 38.000 0.001 0.000 1.064 76 I HN 0.247 nan 8.210 nan 0.000 0.414 77 I N 0.927 121.316 120.570 -0.302 0.000 2.226 77 I HA -0.300 3.865 4.170 -0.009 0.000 0.245 77 I C 2.493 178.513 176.117 -0.161 0.000 1.100 77 I CA 1.591 62.672 61.300 -0.365 0.000 1.374 77 I CB -1.233 36.483 38.000 -0.473 0.000 1.057 77 I HN 0.279 nan 8.210 nan 0.000 0.413 78 K N 0.839 121.166 120.400 -0.121 0.000 2.097 78 K HA -0.210 4.105 4.320 -0.009 0.000 0.206 78 K C 1.590 178.180 176.600 -0.017 0.000 1.049 78 K CA 1.716 57.968 56.287 -0.058 0.000 0.933 78 K CB 0.070 32.529 32.500 -0.067 0.000 0.717 78 K HN 0.215 nan 8.250 nan 0.000 0.442 79 D N 0.474 120.875 120.400 0.003 0.000 2.183 79 D HA -0.071 4.564 4.640 -0.009 0.000 0.203 79 D C 1.865 178.235 176.300 0.118 0.000 0.969 79 D CA 0.841 54.905 54.000 0.107 0.000 0.842 79 D CB 0.017 40.956 40.800 0.231 0.000 0.957 79 D HN 0.288 nan 8.370 nan 0.000 0.484 80 I N 0.791 121.385 120.570 0.039 0.000 2.315 80 I HA -0.177 3.987 4.170 -0.009 0.000 0.248 80 I C 2.301 178.433 176.117 0.024 0.000 1.117 80 I CA 0.943 62.256 61.300 0.022 0.000 1.404 80 I CB -0.079 37.905 38.000 -0.028 0.000 1.071 80 I HN -0.045 nan 8.210 nan 0.000 0.419 81 E N 0.535 120.748 120.200 0.021 0.000 2.208 81 E HA -0.164 4.181 4.350 -0.009 0.000 0.193 81 E C 1.956 178.580 176.600 0.040 0.000 0.988 81 E CA 1.307 57.727 56.400 0.034 0.000 0.828 81 E CB 0.156 29.897 29.700 0.068 0.000 0.763 81 E HN 0.468 nan 8.360 nan 0.000 0.478 82 S N -1.716 114.016 115.700 0.054 0.000 2.575 82 S HA 0.208 4.672 4.470 -0.009 0.000 0.215 82 S C 1.474 176.126 174.600 0.087 0.000 0.966 82 S CA 0.372 58.610 58.200 0.064 0.000 0.911 82 S CB 0.782 64.018 63.200 0.061 0.000 0.780 82 S HN 0.351 nan 8.310 nan 0.000 0.514 83 G N 1.088 109.936 108.800 0.079 0.000 2.205 83 G HA2 -0.385 3.570 3.960 -0.009 0.000 0.261 83 G HA3 -0.385 3.570 3.960 -0.009 0.000 0.261 83 G C 0.408 175.357 174.900 0.081 0.000 0.980 83 G CA 0.335 45.471 45.100 0.061 0.000 0.632 83 G HN 0.615 nan 8.290 nan 0.000 0.533 84 F N 1.335 121.279 119.950 -0.011 0.000 2.216 84 F HA 0.242 4.765 4.527 -0.007 0.000 0.300 84 F C 1.442 177.235 175.800 -0.012 0.000 1.085 84 F CA 1.839 59.833 58.000 -0.011 0.000 1.326 84 F CB 0.177 39.171 39.000 -0.011 0.000 1.027 84 F HN 0.302 nan 8.300 nan 0.000 0.497 85 Q N 2.165 122.009 119.800 0.073 0.000 2.303 85 Q HA 0.169 4.504 4.340 -0.009 0.000 0.257 85 Q C -0.678 175.295 176.000 -0.046 0.000 0.941 85 Q CA -0.469 55.325 55.803 -0.015 0.000 0.931 85 Q CB 0.976 29.767 28.738 0.087 0.000 1.215 85 Q HN 0.228 nan 8.270 nan 0.000 0.437 86 K N 3.165 123.510 120.400 -0.091 0.000 2.322 86 K HA 0.316 4.631 4.320 -0.009 0.000 0.283 86 K C -1.179 175.400 176.600 -0.035 0.000 1.042 86 K CA -0.411 55.837 56.287 -0.066 0.000 0.958 86 K CB 0.581 33.029 32.500 -0.086 0.000 0.984 86 K HN 0.509 nan 8.250 nan 0.000 0.473 87 V N 4.657 124.559 119.914 -0.020 0.000 2.370 87 V HA 0.116 4.231 4.120 -0.009 0.000 0.283 87 V C 0.013 176.097 176.094 -0.017 0.000 1.023 87 V CA -0.292 62.005 62.300 -0.005 0.000 0.857 87 V CB 1.342 33.174 31.823 0.016 0.000 0.985 87 V HN 0.990 nan 8.190 nan 0.000 0.443 88 D N 2.775 123.158 120.400 -0.028 0.000 2.480 88 D HA 0.424 5.058 4.640 -0.009 0.000 0.243 88 D C 0.589 176.865 176.300 -0.041 0.000 1.120 88 D CA 0.474 54.453 54.000 -0.036 0.000 0.835 88 D CB 0.747 41.519 40.800 -0.047 0.000 1.204 88 D HN 0.709 nan 8.370 nan 0.000 0.513 89 A N 0.365 123.156 122.820 -0.048 0.000 2.340 89 A HA 0.659 4.974 4.320 -0.009 0.000 0.331 89 A C -0.350 177.231 177.584 -0.004 0.000 1.140 89 A CA -0.657 51.346 52.037 -0.056 0.000 0.801 89 A CB 1.167 20.087 19.000 -0.132 0.000 1.234 89 A HN 0.162 nan 8.150 nan 0.000 0.469 90 R N 0.801 121.318 120.500 0.028 0.000 2.347 90 R HA 0.466 4.801 4.340 -0.009 0.000 0.304 90 R C -1.133 175.294 176.300 0.213 0.000 1.072 90 R CA 0.069 56.235 56.100 0.110 0.000 0.980 90 R CB -0.041 30.300 30.300 0.068 0.000 0.986 90 R HN 0.745 nan 8.270 nan 0.000 0.448 91 C N 4.358 123.754 119.300 0.159 0.000 2.779 91 C HA 0.543 4.998 4.460 -0.009 0.000 0.314 91 C C -1.166 173.637 174.990 -0.311 0.000 1.231 91 C CA -0.995 57.959 59.018 -0.107 0.000 1.652 91 C CB 1.448 28.985 27.740 -0.339 0.000 2.198 91 C HN 0.773 nan 8.230 nan 0.000 0.483 92 L N 2.082 122.831 121.223 -0.790 0.000 2.427 92 L HA 0.623 4.958 4.340 -0.009 0.000 0.264 92 L C -1.318 175.235 176.870 -0.528 0.000 0.989 92 L CA 0.013 54.410 54.840 -0.738 0.000 0.865 92 L CB 0.040 41.264 42.059 -1.392 0.000 1.209 92 L HN 0.579 nan 8.230 nan 0.000 0.430 93 F N 5.615 125.471 119.950 -0.158 0.000 2.410 93 F HA 0.549 5.071 4.527 -0.008 0.000 0.348 93 F C 0.307 176.196 175.800 0.148 0.000 1.106 93 F CA -0.113 57.880 58.000 -0.013 0.000 1.163 93 F CB 0.938 39.896 39.000 -0.070 0.000 1.129 93 F HN 0.233 nan 8.300 nan 0.000 0.516 94 I N 4.886 125.658 120.570 0.336 0.000 2.533 94 I HA 0.372 4.537 4.170 -0.009 0.000 0.290 94 I C -0.759 175.510 176.117 0.254 0.000 1.056 94 I CA -0.564 60.914 61.300 0.296 0.000 1.057 94 I CB 2.304 40.419 38.000 0.191 0.000 1.240 94 I HN 0.429 nan 8.210 nan 0.000 0.423 95 I N 5.708 126.372 120.570 0.157 0.000 2.460 95 I HA 0.403 4.568 4.170 -0.009 0.000 0.277 95 I C 0.408 176.539 176.117 0.024 0.000 1.057 95 I CA -0.298 61.011 61.300 0.016 0.000 1.179 95 I CB 1.251 39.129 38.000 -0.203 0.000 1.329 95 I HN 0.606 nan 8.210 nan 0.000 0.478 96 A N 4.114 126.960 122.820 0.043 0.000 2.354 96 A HA 0.368 4.682 4.320 -0.009 0.000 0.269 96 A C 0.541 178.185 177.584 0.100 0.000 1.109 96 A CA 0.032 52.086 52.037 0.027 0.000 0.800 96 A CB 0.003 18.986 19.000 -0.028 0.000 1.045 96 A HN 0.804 nan 8.150 nan 0.000 0.489 97 H N 0.741 119.789 119.070 -0.037 0.000 2.748 97 H HA -0.093 4.459 4.556 -0.007 0.000 0.322 97 H C -1.649 173.659 175.328 -0.032 0.000 1.208 97 H CA 0.870 56.902 56.048 -0.026 0.000 1.151 97 H CB -1.144 28.617 29.762 -0.002 0.000 1.505 97 H HN 0.585 nan 8.280 nan 0.000 0.429 98 P HA -0.143 nan 4.420 nan 0.000 0.222 98 P C 1.545 178.818 177.300 -0.046 0.000 1.147 98 P CA 1.555 64.649 63.100 -0.011 0.000 0.790 98 P CB 0.295 31.978 31.700 -0.029 0.000 0.780 99 E N 0.090 120.293 120.200 0.006 0.000 2.110 99 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 99 E C 2.149 178.634 176.600 -0.192 0.000 0.988 99 E CA 1.013 57.382 56.400 -0.052 0.000 0.804 99 E CB -0.227 29.497 29.700 0.041 0.000 0.745 99 E HN 0.077 nan 8.360 nan 0.000 0.458 100 S N -0.968 114.491 115.700 -0.402 0.000 2.436 100 S HA -0.061 4.404 4.470 -0.009 0.000 0.228 100 S C 1.765 176.201 174.600 -0.274 0.000 1.014 100 S CA 1.306 59.233 58.200 -0.456 0.000 0.950 100 S CB -0.128 62.577 63.200 -0.824 0.000 0.784 100 S HN 0.323 nan 8.310 nan 0.000 0.504 101 T N 2.281 116.711 114.554 -0.207 0.000 2.951 101 T HA 0.121 4.466 4.350 -0.009 0.000 0.268 101 T C 1.571 176.139 174.700 -0.221 0.000 1.073 101 T CA 0.822 62.840 62.100 -0.136 0.000 1.134 101 T CB -0.155 68.664 68.868 -0.083 0.000 0.884 101 T HN 0.314 nan 8.240 nan 0.000 0.479 102 L N 0.578 121.636 121.223 -0.276 0.000 2.131 102 L HA 0.126 4.461 4.340 -0.009 0.000 0.206 102 L C 2.819 179.263 176.870 -0.711 0.000 1.087 102 L CA 0.849 55.449 54.840 -0.401 0.000 0.767 102 L CB -0.445 41.485 42.059 -0.215 0.000 0.917 102 L HN 0.192 nan 8.230 nan 0.000 0.441 103 A N -2.038 120.516 122.820 -0.443 0.000 2.206 103 A HA -0.104 4.211 4.320 -0.009 0.000 0.211 103 A C 0.561 177.979 177.584 -0.277 0.000 1.158 103 A CA 0.153 51.989 52.037 -0.334 0.000 0.761 103 A CB -0.550 18.339 19.000 -0.184 0.000 0.801 103 A HN 0.620 nan 8.150 nan 0.000 0.473 104 H N 0.062 119.082 119.070 -0.083 0.000 2.820 104 H HA -0.149 4.404 4.556 -0.006 0.000 0.295 104 H C 0.390 175.657 175.328 -0.100 0.000 1.187 104 H CA 1.235 57.237 56.048 -0.077 0.000 1.144 104 H CB -2.679 27.048 29.762 -0.059 0.000 1.354 104 H HN 0.761 nan 8.280 nan 0.000 0.395 105 T N -4.157 110.350 114.554 -0.079 0.000 2.910 105 T HA 0.554 4.899 4.350 -0.009 0.000 0.287 105 T C 1.265 175.860 174.700 -0.174 0.000 1.050 105 T CA -0.661 61.348 62.100 -0.151 0.000 1.011 105 T CB 3.169 71.903 68.868 -0.223 0.000 1.195 105 T HN 0.235 nan 8.240 nan 0.000 0.540 106 R N -0.449 119.888 120.500 -0.271 0.000 2.066 106 R HA 0.148 4.483 4.340 -0.009 0.000 0.232 106 R C 0.045 176.331 176.300 -0.024 0.000 1.131 106 R CA 1.303 57.279 56.100 -0.207 0.000 0.955 106 R CB -0.155 29.933 30.300 -0.354 0.000 0.851 106 R HN 0.695 nan 8.270 nan 0.000 0.432 107 F N -4.752 115.170 119.950 -0.047 0.000 2.789 107 F HA 0.310 4.834 4.527 -0.006 0.000 0.319 107 F C -0.054 175.727 175.800 -0.031 0.000 1.168 107 F CA -1.178 56.820 58.000 -0.003 0.000 0.934 107 F CB 0.592 39.642 39.000 0.083 0.000 1.375 107 F HN -0.318 nan 8.300 nan 0.000 0.480 108 L N -0.546 120.921 121.223 0.407 0.000 2.356 108 L HA 0.350 4.685 4.340 -0.009 0.000 0.193 108 L C 1.634 178.711 176.870 0.344 0.000 1.087 108 L CA 0.790 55.773 54.840 0.240 0.000 0.817 108 L CB -0.100 42.060 42.059 0.168 0.000 1.035 108 L HN 0.777 nan 8.230 nan 0.000 0.482 109 E N -0.988 119.400 120.200 0.314 0.000 2.228 109 E HA 0.138 4.483 4.350 -0.009 0.000 0.197 109 E C 0.252 176.838 176.600 -0.023 0.000 0.909 109 E CA 0.101 56.602 56.400 0.169 0.000 0.911 109 E CB 1.038 30.773 29.700 0.060 0.000 0.887 109 E HN 0.198 nan 8.360 nan 0.000 0.481 110 E N 0.793 120.823 120.200 -0.284 0.000 2.383 110 E HA 0.146 4.491 4.350 -0.009 0.000 0.275 110 E C -1.314 174.733 176.600 -0.921 0.000 0.918 110 E CA -0.730 55.206 56.400 -0.774 0.000 0.764 110 E CB 1.461 30.934 29.700 -0.378 0.000 1.252 110 E HN -0.109 nan 8.360 nan 0.000 0.449 111 N N 3.512 121.546 118.700 -1.109 0.000 2.417 111 N HA -0.079 4.656 4.740 -0.009 0.000 0.272 111 N C 0.915 176.360 175.510 -0.109 0.000 1.304 111 N CA 0.411 53.234 53.050 -0.377 0.000 0.906 111 N CB 0.460 38.858 38.487 -0.149 0.000 1.135 111 N HN 0.653 nan 8.380 nan 0.000 0.483 112 L N 3.521 124.785 121.223 0.068 0.000 2.127 112 L HA -0.153 4.182 4.340 -0.009 0.000 0.211 112 L C 0.967 177.843 176.870 0.009 0.000 1.089 112 L CA 1.127 55.949 54.840 -0.029 0.000 0.757 112 L CB -0.101 41.986 42.059 0.047 0.000 0.899 112 L HN 0.504 nan 8.230 nan 0.000 0.434 113 N N 0.171 118.974 118.700 0.172 0.000 2.413 113 N HA -0.011 4.724 4.740 -0.009 0.000 0.207 113 N C 0.847 176.469 175.510 0.186 0.000 1.206 113 N CA 0.342 53.544 53.050 0.252 0.000 0.832 113 N CB 0.032 38.626 38.487 0.178 0.000 1.037 113 N HN 0.232 nan 8.380 nan 0.000 0.467 114 R N -1.000 119.525 120.500 0.042 0.000 2.531 114 R HA 0.317 4.652 4.340 -0.009 0.000 0.316 114 R C 0.375 176.584 176.300 -0.152 0.000 0.955 114 R CA 0.079 56.171 56.100 -0.013 0.000 1.120 114 R CB 0.656 30.930 30.300 -0.043 0.000 1.361 114 R HN 0.160 nan 8.270 nan 0.000 0.534 115 L N 0.084 121.108 121.223 -0.333 0.000 2.741 115 L HA 0.274 4.609 4.340 -0.009 0.000 0.237 115 L C 0.259 176.777 176.870 -0.587 0.000 1.178 115 L CA 0.106 54.524 54.840 -0.703 0.000 0.973 115 L CB 0.214 41.804 42.059 -0.781 0.000 1.255 115 L HN 0.107 nan 8.230 nan 0.000 0.498 116 F N -0.236 119.732 119.950 0.030 0.000 2.749 116 F HA 0.060 4.582 4.527 -0.009 0.000 0.300 116 F C 1.325 177.406 175.800 0.467 0.000 1.103 116 F CA -0.876 57.245 58.000 0.201 0.000 1.342 116 F CB 0.065 39.265 39.000 0.333 0.000 1.098 116 F HN 0.181 nan 8.300 nan 0.000 0.586 117 D N -0.141 120.533 120.400 0.457 0.000 2.423 117 D HA 0.010 4.645 4.640 -0.009 0.000 0.255 117 D C 0.630 177.150 176.300 0.367 0.000 1.174 117 D CA -0.334 53.902 54.000 0.393 0.000 1.008 117 D CB 0.435 41.253 40.800 0.029 0.000 1.101 117 D HN 0.200 nan 8.370 nan 0.000 0.516 118 E N -0.910 119.463 120.200 0.289 0.000 2.511 118 E HA -0.014 4.331 4.350 -0.009 0.000 0.196 118 E C 0.133 176.774 176.600 0.069 0.000 1.066 118 E CA 0.170 56.688 56.400 0.197 0.000 0.871 118 E CB 0.130 29.940 29.700 0.184 0.000 0.863 118 E HN 0.302 nan 8.360 nan 0.000 0.520 119 K N 1.196 121.592 120.400 -0.006 0.000 2.132 119 K HA 0.077 4.392 4.320 -0.009 0.000 0.240 119 K C 0.353 176.725 176.600 -0.381 0.000 1.036 119 K CA -0.106 56.068 56.287 -0.187 0.000 0.888 119 K CB 0.504 32.857 32.500 -0.245 0.000 1.071 119 K HN -0.017 nan 8.250 nan 0.000 0.502 120 E N 1.415 121.398 120.200 -0.361 0.000 2.313 120 E HA 0.030 4.375 4.350 -0.009 0.000 0.276 120 E C -0.897 175.393 176.600 -0.517 0.000 1.031 120 E CA -0.331 55.884 56.400 -0.309 0.000 0.857 120 E CB 0.536 30.144 29.700 -0.154 0.000 1.040 120 E HN 0.392 nan 8.360 nan 0.000 0.408 121 H N 2.558 121.606 119.070 -0.036 0.000 2.690 121 H HA 0.243 4.794 4.556 -0.008 0.000 0.368 121 H C -0.440 174.857 175.328 -0.052 0.000 1.150 121 H CA -0.807 55.209 56.048 -0.054 0.000 1.174 121 H CB 1.472 31.188 29.762 -0.077 0.000 1.684 121 H HN 0.531 nan 8.280 nan 0.000 0.538 122 E N 2.177 122.419 120.200 0.070 0.000 2.373 122 E HA 0.219 4.564 4.350 -0.009 0.000 0.263 122 E C -2.221 174.383 176.600 0.008 0.000 1.073 122 E CA -1.917 54.495 56.400 0.020 0.000 0.894 122 E CB 0.351 30.052 29.700 0.003 0.000 1.008 122 E HN 0.300 nan 8.360 nan 0.000 0.420 123 P HA 0.061 nan 4.420 nan 0.000 0.271 123 P C -0.584 176.697 177.300 -0.033 0.000 1.226 123 P CA 0.230 63.318 63.100 -0.021 0.000 0.765 123 P CB 0.497 32.188 31.700 -0.016 0.000 0.835 124 T N -0.849 113.672 114.554 -0.055 0.000 2.841 124 T HA 0.363 4.708 4.350 -0.009 0.000 0.296 124 T C 0.872 175.529 174.700 -0.073 0.000 1.166 124 T CA -0.943 61.122 62.100 -0.059 0.000 1.007 124 T CB 1.615 70.433 68.868 -0.082 0.000 1.253 124 T HN 0.069 nan 8.240 nan 0.000 0.511 125 K N 0.242 120.613 120.400 -0.049 0.000 2.063 125 K HA -0.127 4.188 4.320 -0.009 0.000 0.208 125 K C 1.825 178.334 176.600 -0.151 0.000 1.048 125 K CA 1.806 58.056 56.287 -0.061 0.000 0.928 125 K CB -0.161 32.345 32.500 0.009 0.000 0.713 125 K HN 0.612 nan 8.250 nan 0.000 0.442 126 E N 1.080 121.179 120.200 -0.168 0.000 2.204 126 E HA -0.096 4.249 4.350 -0.009 0.000 0.194 126 E C 1.807 178.224 176.600 -0.305 0.000 0.989 126 E CA 0.454 56.688 56.400 -0.277 0.000 0.824 126 E CB -0.043 29.531 29.700 -0.211 0.000 0.756 126 E HN 0.182 nan 8.360 nan 0.000 0.477 127 L N 0.056 121.130 121.223 -0.248 0.000 2.017 127 L HA -0.194 4.141 4.340 -0.009 0.000 0.208 127 L C 2.178 178.912 176.870 -0.226 0.000 1.073 127 L CA 1.521 56.206 54.840 -0.258 0.000 0.745 127 L CB -0.420 41.540 42.059 -0.166 0.000 0.894 127 L HN 0.233 nan 8.230 nan 0.000 0.432 128 A N 0.056 122.775 122.820 -0.168 0.000 1.940 128 A HA -0.213 4.101 4.320 -0.009 0.000 0.219 128 A C 2.018 179.506 177.584 -0.161 0.000 1.176 128 A CA 1.462 53.419 52.037 -0.134 0.000 0.631 128 A CB -0.494 18.447 19.000 -0.098 0.000 0.814 128 A HN 0.413 nan 8.150 nan 0.000 0.446 129 I N -0.043 120.397 120.570 -0.217 0.000 2.163 129 I HA -0.226 3.939 4.170 -0.009 0.000 0.240 129 I C 2.991 178.959 176.117 -0.247 0.000 1.081 129 I CA 1.464 62.622 61.300 -0.236 0.000 1.353 129 I CB -1.751 36.041 38.000 -0.345 0.000 1.054 129 I HN 0.356 nan 8.210 nan 0.000 0.407 130 A N 0.652 123.251 122.820 -0.368 0.000 1.917 130 A HA -0.275 4.040 4.320 -0.009 0.000 0.219 130 A C 2.039 179.459 177.584 -0.273 0.000 1.182 130 A CA 2.345 54.062 52.037 -0.533 0.000 0.633 130 A CB -0.916 17.474 19.000 -1.018 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.448 131 D N -1.046 119.226 120.400 -0.214 0.000 2.123 131 D HA -0.091 4.544 4.640 -0.009 0.000 0.196 131 D C 2.035 178.305 176.300 -0.051 0.000 0.992 131 D CA 1.864 55.802 54.000 -0.104 0.000 0.833 131 D CB -0.238 40.512 40.800 -0.083 0.000 0.954 131 D HN 0.420 nan 8.370 nan 0.000 0.455 132 T N 0.037 114.551 114.554 -0.068 0.000 2.821 132 T HA -0.033 4.312 4.350 -0.009 0.000 0.267 132 T C 2.036 176.727 174.700 -0.014 0.000 1.046 132 T CA 0.470 62.547 62.100 -0.039 0.000 1.139 132 T CB -0.165 68.672 68.868 -0.052 0.000 0.871 132 T HN 0.120 nan 8.240 nan 0.000 0.454 133 L N 0.566 121.776 121.223 -0.021 0.000 2.083 133 L HA -0.085 4.250 4.340 -0.009 0.000 0.209 133 L C 2.571 179.535 176.870 0.157 0.000 1.083 133 L CA 1.312 56.167 54.840 0.026 0.000 0.752 133 L CB -0.486 41.480 42.059 -0.155 0.000 0.899 133 L HN 0.229 nan 8.230 nan 0.000 0.433 134 K N -0.324 120.154 120.400 0.129 0.000 2.147 134 K HA -0.167 4.148 4.320 -0.009 0.000 0.205 134 K C 1.996 178.711 176.600 0.192 0.000 1.049 134 K CA 0.955 57.324 56.287 0.136 0.000 0.936 134 K CB -0.146 32.371 32.500 0.028 0.000 0.722 134 K HN 0.088 nan 8.250 nan 0.000 0.446 135 L N 1.013 122.297 121.223 0.102 0.000 2.056 135 L HA -0.109 4.226 4.340 -0.009 0.000 0.207 135 L C 2.089 178.964 176.870 0.009 0.000 1.078 135 L CA 1.493 56.370 54.840 0.061 0.000 0.749 135 L CB -0.695 41.376 42.059 0.021 0.000 0.901 135 L HN 0.144 nan 8.230 nan 0.000 0.433 136 L N -1.855 119.364 121.223 -0.006 0.000 2.083 136 L HA -0.208 4.126 4.340 -0.009 0.000 0.209 136 L C 2.448 179.259 176.870 -0.099 0.000 1.083 136 L CA 0.665 55.467 54.840 -0.064 0.000 0.752 136 L CB -0.709 41.331 42.059 -0.033 0.000 0.899 136 L HN 0.083 nan 8.230 nan 0.000 0.433 137 V N -0.146 119.727 119.914 -0.070 0.000 2.307 137 V HA -0.278 3.836 4.120 -0.009 0.000 0.245 137 V C 2.725 178.602 176.094 -0.361 0.000 1.045 137 V CA 1.816 63.964 62.300 -0.253 0.000 1.024 137 V CB -0.635 31.162 31.823 -0.044 0.000 0.651 137 V HN 0.455 nan 8.190 nan 0.000 0.449 138 R N 0.143 120.543 120.500 -0.166 0.000 2.080 138 R HA -0.220 4.115 4.340 -0.009 0.000 0.236 138 R C 2.051 178.306 176.300 -0.075 0.000 1.137 138 R CA 2.368 58.407 56.100 -0.100 0.000 0.943 138 R CB -0.470 29.912 30.300 0.137 0.000 0.846 138 R HN 0.499 nan 8.270 nan 0.000 0.431 139 D N -0.326 120.038 120.400 -0.059 0.000 2.144 139 D HA -0.168 4.467 4.640 -0.009 0.000 0.199 139 D C 1.527 177.807 176.300 -0.034 0.000 0.984 139 D CA 0.973 54.939 54.000 -0.056 0.000 0.834 139 D CB -0.294 40.437 40.800 -0.115 0.000 0.955 139 D HN 0.214 nan 8.370 nan 0.000 0.465 140 F N 0.071 119.874 119.950 -0.244 0.000 2.163 140 F HA -0.156 4.367 4.527 -0.008 0.000 0.297 140 F C 1.633 177.324 175.800 -0.182 0.000 1.094 140 F CA 1.023 58.870 58.000 -0.255 0.000 1.290 140 F CB -0.190 38.557 39.000 -0.422 0.000 1.017 140 F HN -0.091 nan 8.300 nan 0.000 0.483 141 Y N 0.582 120.752 120.300 -0.218 0.000 2.546 141 Y HA 0.100 4.645 4.550 -0.008 0.000 0.287 141 Y C 1.181 176.969 175.900 -0.186 0.000 1.158 141 Y CA -0.141 57.788 58.100 -0.285 0.000 1.307 141 Y CB -1.381 36.889 38.460 -0.317 0.000 1.036 141 Y HN 0.104 nan 8.280 nan 0.000 0.532 142 Q N 1.616 121.416 119.800 -0.001 0.000 2.286 142 Q HA -0.065 4.270 4.340 -0.009 0.000 0.290 142 Q C -0.400 175.589 176.000 -0.018 0.000 1.049 142 Q CA 0.424 56.236 55.803 0.015 0.000 0.923 142 Q CB 0.155 28.898 28.738 0.008 0.000 1.183 142 Q HN 0.393 nan 8.270 nan 0.000 0.383 143 D N 2.340 122.738 120.400 -0.003 0.000 2.716 143 D HA -0.145 4.490 4.640 -0.009 0.000 0.239 143 D C -0.785 175.490 176.300 -0.042 0.000 1.125 143 D CA 1.526 55.514 54.000 -0.020 0.000 0.681 143 D CB -1.597 39.190 40.800 -0.021 0.000 1.070 143 D HN 0.692 nan 8.370 nan 0.000 0.432 144 T N -2.820 111.709 114.554 -0.042 0.000 2.900 144 T HA 0.476 4.821 4.350 -0.009 0.000 0.295 144 T C -0.137 174.528 174.700 -0.059 0.000 1.044 144 T CA -1.005 61.058 62.100 -0.062 0.000 0.995 144 T CB 3.018 71.838 68.868 -0.081 0.000 1.072 144 T HN -0.147 nan 8.240 nan 0.000 0.473 145 E N 2.586 122.751 120.200 -0.057 0.000 2.360 145 E HA 0.211 4.556 4.350 -0.009 0.000 0.269 145 E C -1.657 174.888 176.600 -0.091 0.000 1.022 145 E CA -2.279 54.085 56.400 -0.061 0.000 0.887 145 E CB 1.405 31.079 29.700 -0.043 0.000 0.990 145 E HN 0.433 nan 8.360 nan 0.000 0.426 146 P HA -0.243 nan 4.420 nan 0.000 0.217 146 P C 1.109 178.315 177.300 -0.157 0.000 1.151 146 P CA 1.988 64.984 63.100 -0.173 0.000 0.849 146 P CB 0.164 31.766 31.700 -0.164 0.000 0.787 147 K N -0.791 119.550 120.400 -0.099 0.000 2.280 147 K HA -0.085 4.230 4.320 -0.009 0.000 0.202 147 K C 1.604 178.192 176.600 -0.019 0.000 1.047 147 K CA 1.892 58.136 56.287 -0.072 0.000 0.942 147 K CB -1.257 31.218 32.500 -0.041 0.000 0.739 147 K HN 0.215 nan 8.250 nan 0.000 0.457 148 T N -1.275 113.281 114.554 0.002 0.000 3.081 148 T HA 0.083 4.428 4.350 -0.009 0.000 0.255 148 T C 0.667 175.490 174.700 0.206 0.000 1.113 148 T CA -0.455 61.708 62.100 0.105 0.000 1.082 148 T CB -0.067 68.829 68.868 0.046 0.000 0.939 148 T HN 0.124 nan 8.240 nan 0.000 0.506 149 R N 0.709 121.218 120.500 0.015 0.000 2.389 149 R HA 0.427 4.762 4.340 -0.009 0.000 0.295 149 R C -1.381 174.976 176.300 0.094 0.000 1.075 149 R CA -0.386 55.703 56.100 -0.018 0.000 1.005 149 R CB 0.363 30.298 30.300 -0.608 0.000 0.987 149 R HN 0.359 nan 8.270 nan 0.000 0.452 150 W N 1.255 122.618 121.300 0.106 0.000 3.022 150 W HA 0.316 4.971 4.660 -0.009 0.000 0.335 150 W C -0.394 176.253 176.519 0.213 0.000 1.133 150 W CA -0.514 56.888 57.345 0.095 0.000 1.219 150 W CB 1.327 30.790 29.460 0.006 0.000 1.409 150 W HN 0.526 nan 8.180 nan 0.000 0.507 151 H N 2.824 122.041 119.070 0.246 0.000 3.108 151 H HA 0.460 5.010 4.556 -0.009 0.000 0.329 151 H C -1.643 173.732 175.328 0.078 0.000 0.978 151 H CA -0.822 55.288 56.048 0.102 0.000 1.413 151 H CB 0.891 30.656 29.762 0.005 0.000 1.670 151 H HN 0.248 nan 8.280 nan 0.000 0.512 152 L N 5.070 126.498 121.223 0.341 0.000 2.295 152 L HA 0.196 4.531 4.340 -0.009 0.000 0.281 152 L C -0.254 176.751 176.870 0.224 0.000 1.018 152 L CA -0.432 54.550 54.840 0.235 0.000 0.841 152 L CB 1.053 43.265 42.059 0.255 0.000 1.218 152 L HN 0.649 nan 8.230 nan 0.000 0.424 153 D N 3.793 124.245 120.400 0.086 0.000 2.359 153 D HA 0.325 4.960 4.640 -0.009 0.000 0.230 153 D C -0.606 175.866 176.300 0.288 0.000 1.118 153 D CA -0.180 53.926 54.000 0.176 0.000 0.844 153 D CB 0.667 41.525 40.800 0.097 0.000 1.059 153 D HN 0.307 nan 8.370 nan 0.000 0.493 154 L N 4.965 126.321 121.223 0.222 0.000 2.260 154 L HA 0.399 4.734 4.340 -0.009 0.000 0.289 154 L C 0.720 177.598 176.870 0.013 0.000 1.057 154 L CA -0.506 54.418 54.840 0.140 0.000 0.811 154 L CB 0.724 42.849 42.059 0.109 0.000 1.184 154 L HN 0.371 nan 8.230 nan 0.000 0.429 155 H N 1.683 120.725 119.070 -0.047 0.000 2.927 155 H HA 0.580 5.132 4.556 -0.008 0.000 0.316 155 H C -1.058 174.227 175.328 -0.072 0.000 1.403 155 H CA -0.721 55.309 56.048 -0.029 0.000 1.288 155 H CB 2.538 32.290 29.762 -0.017 0.000 1.944 155 H HN 0.516 nan 8.280 nan 0.000 0.629 156 C N 1.002 120.366 119.300 0.108 0.000 2.698 156 C HA 0.576 5.031 4.460 -0.009 0.000 0.309 156 C C 0.438 175.465 174.990 0.063 0.000 1.186 156 C CA -0.676 58.349 59.018 0.013 0.000 1.474 156 C CB 1.184 28.931 27.740 0.012 0.000 2.020 156 C HN 0.867 nan 8.230 nan 0.000 0.474 157 A N 2.040 124.871 122.820 0.018 0.000 2.386 157 A HA 0.576 4.891 4.320 -0.009 0.000 0.248 157 A C 0.814 178.461 177.584 0.104 0.000 1.082 157 A CA -0.245 51.855 52.037 0.106 0.000 0.789 157 A CB 0.081 19.166 19.000 0.142 0.000 1.025 157 A HN 1.075 nan 8.150 nan 0.000 0.490 158 I N -1.657 118.992 120.570 0.132 0.000 3.860 158 I HA 0.269 4.434 4.170 -0.009 0.000 0.319 158 I C 0.699 176.870 176.117 0.090 0.000 1.279 158 I CA -0.220 61.138 61.300 0.096 0.000 1.220 158 I CB -0.298 37.757 38.000 0.092 0.000 1.027 158 I HN 0.688 nan 8.210 nan 0.000 0.428 159 R N 0.662 121.224 120.500 0.103 0.000 2.855 159 R HA 0.727 5.062 4.340 -0.009 0.000 0.266 159 R C -0.102 176.245 176.300 0.078 0.000 1.034 159 R CA -0.657 55.489 56.100 0.076 0.000 0.944 159 R CB 0.597 30.933 30.300 0.059 0.000 1.219 159 R HN -0.067 nan 8.270 nan 0.000 0.474 160 G N -0.151 108.680 108.800 0.051 0.000 2.616 160 G HA2 0.407 4.362 3.960 -0.009 0.000 0.268 160 G HA3 0.407 4.362 3.960 -0.009 0.000 0.268 160 G C -0.826 174.101 174.900 0.044 0.000 1.213 160 G CA -0.336 44.798 45.100 0.057 0.000 0.926 160 G HN 0.505 nan 8.290 nan 0.000 0.523 161 S N -1.886 113.846 115.700 0.053 0.000 2.578 161 S HA 0.255 4.719 4.470 -0.009 0.000 0.272 161 S C 0.711 175.290 174.600 -0.034 0.000 1.145 161 S CA -0.149 58.059 58.200 0.013 0.000 0.835 161 S CB 1.228 64.497 63.200 0.116 0.000 1.104 161 S HN 0.844 nan 8.310 nan 0.000 0.458 162 K N 1.081 121.367 120.400 -0.191 0.000 2.439 162 K HA 0.064 4.379 4.320 -0.009 0.000 0.197 162 K C -0.167 176.295 176.600 -0.231 0.000 1.041 162 K CA 0.718 56.858 56.287 -0.246 0.000 0.970 162 K CB -0.301 31.976 32.500 -0.373 0.000 0.773 162 K HN 0.514 nan 8.250 nan 0.000 0.479 163 H N 0.623 119.644 119.070 -0.081 0.000 2.691 163 H HA 0.051 4.602 4.556 -0.009 0.000 0.281 163 H C -0.138 175.273 175.328 0.138 0.000 1.121 163 H CA -1.106 54.908 56.048 -0.056 0.000 1.254 163 H CB 0.581 30.145 29.762 -0.330 0.000 1.390 163 H HN 0.139 nan 8.280 nan 0.000 0.491 164 Y N 3.453 123.847 120.300 0.157 0.000 2.207 164 Y HA -0.203 4.341 4.550 -0.010 0.000 0.287 164 Y C 0.674 176.668 175.900 0.157 0.000 1.156 164 Y CA 1.426 59.606 58.100 0.134 0.000 1.182 164 Y CB 0.512 39.023 38.460 0.084 0.000 0.979 164 Y HN 0.486 nan 8.280 nan 0.000 0.521 165 T N -1.014 113.637 114.554 0.162 0.000 2.876 165 T HA 0.559 4.904 4.350 -0.009 0.000 0.289 165 T C -0.953 173.865 174.700 0.195 0.000 1.014 165 T CA -0.370 61.753 62.100 0.037 0.000 0.986 165 T CB 2.042 70.943 68.868 0.055 0.000 1.021 165 T HN 0.349 nan 8.240 nan 0.000 0.458 166 F N -0.768 119.171 119.950 -0.019 0.000 2.773 166 F HA 0.882 5.404 4.527 -0.009 0.000 0.314 166 F C -1.552 174.287 175.800 0.064 0.000 1.160 166 F CA -1.425 56.571 58.000 -0.007 0.000 0.920 166 F CB 0.753 39.731 39.000 -0.036 0.000 1.323 166 F HN 0.953 nan 8.300 nan 0.000 0.457 167 A N 0.894 123.902 122.820 0.313 0.000 2.527 167 A HA 0.874 5.188 4.320 -0.009 0.000 0.293 167 A C -2.045 175.740 177.584 0.335 0.000 1.117 167 A CA -0.958 51.199 52.037 0.199 0.000 0.723 167 A CB 1.901 21.003 19.000 0.171 0.000 1.313 167 A HN 1.110 nan 8.150 nan 0.000 0.411 168 V N 1.035 121.097 119.914 0.246 0.000 2.444 168 V HA 0.567 4.682 4.120 -0.009 0.000 0.294 168 V C 0.165 176.367 176.094 0.181 0.000 1.022 168 V CA -0.464 61.993 62.300 0.262 0.000 0.850 168 V CB 1.591 33.589 31.823 0.292 0.000 0.992 168 V HN 0.899 nan 8.190 nan 0.000 0.426 169 S N 6.973 122.780 115.700 0.179 0.000 2.422 169 S HA 0.557 5.022 4.470 -0.009 0.000 0.298 169 S C -2.419 172.275 174.600 0.157 0.000 1.118 169 S CA -1.423 56.865 58.200 0.145 0.000 1.083 169 S CB 1.140 64.420 63.200 0.135 0.000 0.971 169 S HN 0.535 nan 8.310 nan 0.000 0.478 170 P HA 0.154 nan 4.420 nan 0.000 0.269 170 P C -1.041 176.390 177.300 0.218 0.000 1.217 170 P CA -0.308 62.930 63.100 0.229 0.000 0.783 170 P CB 0.358 32.205 31.700 0.245 0.000 0.898 171 K N 1.468 122.039 120.400 0.285 0.000 2.253 171 K HA 0.573 4.888 4.320 -0.009 0.000 0.277 171 K C -0.669 176.083 176.600 0.252 0.000 1.053 171 K CA -0.106 56.317 56.287 0.227 0.000 0.892 171 K CB 0.116 32.734 32.500 0.196 0.000 1.102 171 K HN 0.463 nan 8.250 nan 0.000 0.469 172 T N 2.111 116.747 114.554 0.138 0.000 2.853 172 T HA 0.297 4.642 4.350 -0.009 0.000 0.311 172 T C 0.403 175.097 174.700 -0.010 0.000 1.307 172 T CA -0.738 61.406 62.100 0.074 0.000 1.019 172 T CB 0.729 69.621 68.868 0.041 0.000 1.264 172 T HN 0.722 nan 8.240 nan 0.000 0.497 173 R N 1.281 121.705 120.500 -0.125 0.000 2.235 173 R HA 0.075 4.410 4.340 -0.009 0.000 0.213 173 R C 0.325 176.503 176.300 -0.203 0.000 1.059 173 R CA 0.360 56.352 56.100 -0.179 0.000 0.997 173 R CB -0.445 29.706 30.300 -0.247 0.000 0.884 173 R HN 0.546 nan 8.270 nan 0.000 0.462 174 H N 2.785 121.821 119.070 -0.057 0.000 2.707 174 H HA 0.156 4.707 4.556 -0.009 0.000 0.359 174 H C -2.007 173.285 175.328 -0.060 0.000 1.113 174 H CA -2.243 53.761 56.048 -0.074 0.000 1.422 174 H CB 0.869 30.564 29.762 -0.112 0.000 1.443 174 H HN 0.135 nan 8.280 nan 0.000 0.591 175 P HA 0.001 nan 4.420 nan 0.000 0.273 175 P C 0.618 177.913 177.300 -0.008 0.000 1.428 175 P CA -0.082 63.032 63.100 0.023 0.000 0.995 175 P CB 0.145 31.854 31.700 0.014 0.000 1.286 176 V N 0.823 120.732 119.914 -0.009 0.000 3.276 176 V HA 0.375 4.489 4.120 -0.009 0.000 0.319 176 V C 0.646 176.711 176.094 -0.048 0.000 1.427 176 V CA -0.035 62.229 62.300 -0.060 0.000 1.102 176 V CB -0.515 31.276 31.823 -0.054 0.000 1.020 176 V HN 0.164 nan 8.190 nan 0.000 0.456 177 R N 2.142 122.647 120.500 0.007 0.000 3.057 177 R HA 0.448 4.783 4.340 -0.009 0.000 0.291 177 R C 0.547 176.932 176.300 0.142 0.000 1.394 177 R CA 0.313 56.444 56.100 0.052 0.000 1.630 177 R CB 1.034 31.368 30.300 0.056 0.000 1.268 177 R HN 0.676 nan 8.270 nan 0.000 0.621 178 S N -0.409 115.337 115.700 0.077 0.000 2.634 178 S HA 0.111 4.575 4.470 -0.009 0.000 0.261 178 S C 1.256 175.983 174.600 0.211 0.000 1.271 178 S CA -0.619 57.649 58.200 0.113 0.000 0.985 178 S CB 1.520 64.675 63.200 -0.075 0.000 0.968 178 S HN 0.298 nan 8.310 nan 0.000 0.568 179 K N 0.790 121.153 120.400 -0.061 0.000 2.057 179 K HA 0.078 4.393 4.320 -0.009 0.000 0.206 179 K C 2.185 178.787 176.600 0.003 0.000 1.050 179 K CA 1.638 57.735 56.287 -0.317 0.000 0.935 179 K CB -1.167 31.018 32.500 -0.526 0.000 0.715 179 K HN 0.729 nan 8.250 nan 0.000 0.439 180 A N 0.603 123.454 122.820 0.051 0.000 1.902 180 A HA -0.106 4.208 4.320 -0.009 0.000 0.217 180 A C 2.127 179.921 177.584 0.350 0.000 1.181 180 A CA 1.581 53.754 52.037 0.226 0.000 0.623 180 A CB -0.765 18.434 19.000 0.331 0.000 0.818 180 A HN 0.367 nan 8.150 nan 0.000 0.443 181 L N -0.101 121.192 121.223 0.116 0.000 2.017 181 L HA -0.120 4.214 4.340 -0.009 0.000 0.208 181 L C 2.388 179.469 176.870 0.352 0.000 1.073 181 L CA 1.935 56.870 54.840 0.158 0.000 0.745 181 L CB -0.447 41.560 42.059 -0.086 0.000 0.894 181 L HN 0.153 nan 8.230 nan 0.000 0.432 182 V N -0.271 119.825 119.914 0.303 0.000 2.358 182 V HA -0.267 3.848 4.120 -0.009 0.000 0.246 182 V C 2.234 178.499 176.094 0.285 0.000 1.047 182 V CA 1.882 64.368 62.300 0.309 0.000 1.035 182 V CB -0.780 31.297 31.823 0.424 0.000 0.658 182 V HN 0.449 nan 8.190 nan 0.000 0.452 183 D N -0.492 120.077 120.400 0.281 0.000 2.149 183 D HA -0.181 4.453 4.640 -0.009 0.000 0.198 183 D C 1.835 178.300 176.300 0.275 0.000 0.990 183 D CA 1.185 55.330 54.000 0.241 0.000 0.839 183 D CB -0.272 40.653 40.800 0.208 0.000 0.948 183 D HN 0.461 nan 8.370 nan 0.000 0.460 184 F N 1.228 121.316 119.950 0.231 0.000 2.102 184 F HA -0.165 4.356 4.527 -0.009 0.000 0.298 184 F C 1.978 177.906 175.800 0.213 0.000 1.105 184 F CA 0.888 59.025 58.000 0.228 0.000 1.239 184 F CB -0.282 38.926 39.000 0.347 0.000 0.991 184 F HN -0.134 nan 8.300 nan 0.000 0.474 185 L N 0.549 121.835 121.223 0.105 0.000 2.013 185 L HA -0.255 4.079 4.340 -0.009 0.000 0.212 185 L C 2.203 179.072 176.870 -0.002 0.000 1.073 185 L CA 2.040 56.885 54.840 0.007 0.000 0.753 185 L CB -1.667 40.477 42.059 0.141 0.000 0.890 185 L HN 0.178 nan 8.230 nan 0.000 0.432 186 D N -0.739 119.704 120.400 0.072 0.000 2.097 186 D HA -0.117 4.518 4.640 -0.009 0.000 0.195 186 D C 2.339 178.722 176.300 0.138 0.000 0.989 186 D CA 1.264 55.321 54.000 0.096 0.000 0.827 186 D CB -0.020 40.847 40.800 0.111 0.000 0.966 186 D HN 0.163 nan 8.370 nan 0.000 0.456 187 S N 0.271 116.018 115.700 0.078 0.000 2.399 187 S HA -0.087 4.377 4.470 -0.009 0.000 0.231 187 S C 1.981 176.546 174.600 -0.059 0.000 1.022 187 S CA 0.976 59.208 58.200 0.052 0.000 0.983 187 S CB -0.106 63.114 63.200 0.032 0.000 0.803 187 S HN 0.363 nan 8.310 nan 0.000 0.480 188 A N 0.115 122.825 122.820 -0.184 0.000 2.167 188 A HA 0.059 4.374 4.320 -0.009 0.000 0.214 188 A C 0.427 178.047 177.584 0.060 0.000 1.151 188 A CA 0.650 52.563 52.037 -0.207 0.000 0.735 188 A CB -0.472 18.281 19.000 -0.411 0.000 0.802 188 A HN 0.489 nan 8.150 nan 0.000 0.467 189 H N -2.087 116.970 119.070 -0.023 0.000 2.969 189 H HA -0.115 4.436 4.556 -0.009 0.000 0.269 189 H C -0.237 175.119 175.328 0.046 0.000 1.230 189 H CA 0.337 56.399 56.048 0.023 0.000 1.123 189 H CB -2.292 27.497 29.762 0.045 0.000 1.289 189 H HN 0.378 nan 8.280 nan 0.000 0.364 190 I N 1.408 122.062 120.570 0.139 0.000 2.505 190 I HA -0.039 4.126 4.170 -0.009 0.000 0.287 190 I C 1.791 177.942 176.117 0.057 0.000 1.104 190 I CA 0.538 61.900 61.300 0.103 0.000 1.387 190 I CB 0.570 38.623 38.000 0.088 0.000 1.404 190 I HN 0.364 nan 8.210 nan 0.000 0.528 191 E N 4.564 124.791 120.200 0.045 0.000 2.160 191 E HA -0.034 4.311 4.350 -0.009 0.000 0.195 191 E C 0.502 176.977 176.600 -0.209 0.000 0.991 191 E CA 1.018 57.387 56.400 -0.050 0.000 0.810 191 E CB 0.204 29.911 29.700 0.012 0.000 0.742 191 E HN 0.777 nan 8.360 nan 0.000 0.466 192 A N -0.062 122.646 122.820 -0.187 0.000 2.604 192 A HA 0.540 4.855 4.320 -0.009 0.000 0.295 192 A C -1.378 176.246 177.584 0.067 0.000 1.067 192 A CA -0.715 51.207 52.037 -0.191 0.000 0.683 192 A CB 1.841 20.497 19.000 -0.574 0.000 1.281 192 A HN -0.043 nan 8.150 nan 0.000 0.407 193 V N 1.878 121.869 119.914 0.128 0.000 2.531 193 V HA 0.482 4.597 4.120 -0.009 0.000 0.301 193 V C -0.457 175.794 176.094 0.263 0.000 1.034 193 V CA -0.482 61.943 62.300 0.209 0.000 0.865 193 V CB 1.658 33.571 31.823 0.149 0.000 0.995 193 V HN 0.825 nan 8.190 nan 0.000 0.424 194 L N 5.889 127.298 121.223 0.310 0.000 2.264 194 L HA 0.560 4.895 4.340 -0.009 0.000 0.289 194 L C -0.811 176.183 176.870 0.207 0.000 1.044 194 L CA -0.565 54.438 54.840 0.271 0.000 0.807 194 L CB 1.228 43.442 42.059 0.258 0.000 1.192 194 L HN 0.597 nan 8.230 nan 0.000 0.425 195 L N 4.746 126.059 121.223 0.151 0.000 2.268 195 L HA 0.264 4.598 4.340 -0.009 0.000 0.289 195 L C 0.643 177.611 176.870 0.162 0.000 1.064 195 L CA -0.227 54.706 54.840 0.156 0.000 0.824 195 L CB 1.100 43.258 42.059 0.165 0.000 1.202 195 L HN 0.624 nan 8.230 nan 0.000 0.433 196 S N 2.236 118.042 115.700 0.176 0.000 2.568 196 S HA 0.002 4.467 4.470 -0.009 0.000 0.282 196 S C 1.051 175.755 174.600 0.173 0.000 1.338 196 S CA -0.385 57.915 58.200 0.166 0.000 1.045 196 S CB 0.462 63.763 63.200 0.167 0.000 0.873 196 S HN 0.791 nan 8.310 nan 0.000 0.516 197 N N 0.118 118.909 118.700 0.151 0.000 2.177 197 N HA 0.094 4.828 4.740 -0.009 0.000 0.218 197 N C -0.482 175.096 175.510 0.113 0.000 1.182 197 N CA -0.231 52.911 53.050 0.155 0.000 0.882 197 N CB 0.688 39.273 38.487 0.163 0.000 1.052 197 N HN 0.295 nan 8.380 nan 0.000 0.519 198 S N 0.603 116.362 115.700 0.099 0.000 2.548 198 S HA 0.564 5.028 4.470 -0.009 0.000 0.276 198 S C -2.954 171.667 174.600 0.036 0.000 1.129 198 S CA -0.947 57.291 58.200 0.063 0.000 0.931 198 S CB 1.200 64.422 63.200 0.036 0.000 1.068 198 S HN -0.084 nan 8.310 nan 0.000 0.480 199 P HA 0.189 nan 4.420 nan 0.000 0.265 199 P C -0.582 176.437 177.300 -0.468 0.000 1.187 199 P CA 0.257 63.311 63.100 -0.076 0.000 0.766 199 P CB 0.789 32.525 31.700 0.060 0.000 0.820 200 S N 0.783 115.835 115.700 -1.080 0.000 2.788 200 S HA 0.570 5.034 4.470 -0.009 0.000 0.291 200 S C 0.515 174.469 174.600 -1.077 0.000 1.061 200 S CA 0.111 57.841 58.200 -0.783 0.000 0.923 200 S CB 0.484 63.504 63.200 -0.300 0.000 1.339 200 S HN 0.440 nan 8.310 nan 0.000 0.591 201 S N 0.171 115.639 115.700 -0.387 0.000 3.009 201 S HA 0.238 4.702 4.470 -0.009 0.000 0.254 201 S C 0.261 175.060 174.600 0.331 0.000 1.004 201 S CA 0.062 58.217 58.200 -0.076 0.000 1.119 201 S CB -0.498 62.686 63.200 -0.025 0.000 1.075 201 S HN 0.827 nan 8.310 nan 0.000 0.618 202 T N -1.155 113.603 114.554 0.340 0.000 2.816 202 T HA 0.493 4.838 4.350 -0.009 0.000 0.282 202 T C 0.673 175.611 174.700 0.396 0.000 0.993 202 T CA -0.600 61.733 62.100 0.389 0.000 0.994 202 T CB 0.301 69.284 68.868 0.191 0.000 1.025 202 T HN 0.020 nan 8.240 nan 0.000 0.529 203 F N 0.775 120.641 119.950 -0.140 0.000 2.186 203 F HA 0.017 4.539 4.527 -0.008 0.000 0.299 203 F C 2.742 178.404 175.800 -0.229 0.000 1.090 203 F CA 1.511 59.079 58.000 -0.719 0.000 1.307 203 F CB -1.060 37.648 39.000 -0.487 0.000 1.019 203 F HN 0.685 nan 8.300 nan 0.000 0.489 204 S N -0.554 115.050 115.700 -0.160 0.000 2.356 204 S HA -0.287 4.178 4.470 -0.009 0.000 0.223 204 S C 2.028 176.604 174.600 -0.040 0.000 1.032 204 S CA 1.511 59.519 58.200 -0.320 0.000 1.005 204 S CB -1.068 62.016 63.200 -0.193 0.000 0.867 204 S HN 0.622 nan 8.310 nan 0.000 0.449 205 W N 0.910 122.200 121.300 -0.017 0.000 2.363 205 W HA -0.183 4.472 4.660 -0.009 0.000 0.296 205 W C 1.956 178.544 176.519 0.115 0.000 1.212 205 W CA 1.549 58.929 57.345 0.059 0.000 1.260 205 W CB -0.838 28.681 29.460 0.099 0.000 1.131 205 W HN 0.486 nan 8.180 nan 0.000 0.530 206 Y N 1.163 121.428 120.300 -0.058 0.000 2.165 206 Y HA -0.262 4.283 4.550 -0.008 0.000 0.286 206 Y C 2.624 178.401 175.900 -0.205 0.000 1.155 206 Y CA 2.672 60.608 58.100 -0.273 0.000 1.164 206 Y CB -0.751 37.771 38.460 0.103 0.000 0.978 206 Y HN -0.102 nan 8.280 nan 0.000 0.513 207 S N -0.076 115.643 115.700 0.032 0.000 2.371 207 S HA -0.121 4.344 4.470 -0.009 0.000 0.224 207 S C 2.227 176.793 174.600 -0.056 0.000 1.029 207 S CA 0.861 59.147 58.200 0.143 0.000 0.978 207 S CB -0.643 62.774 63.200 0.362 0.000 0.833 207 S HN 0.627 nan 8.310 nan 0.000 0.466 208 A N 1.477 124.198 122.820 -0.166 0.000 1.873 208 A HA -0.111 4.204 4.320 -0.009 0.000 0.215 208 A C 2.037 179.458 177.584 -0.272 0.000 1.186 208 A CA 1.869 53.793 52.037 -0.189 0.000 0.616 208 A CB -0.637 18.287 19.000 -0.126 0.000 0.823 208 A HN 0.447 nan 8.150 nan 0.000 0.442 209 E N 0.597 120.484 120.200 -0.523 0.000 2.106 209 E HA -0.109 4.236 4.350 -0.009 0.000 0.192 209 E C 1.471 177.810 176.600 -0.435 0.000 0.984 209 E CA 1.655 57.752 56.400 -0.505 0.000 0.806 209 E CB -0.209 28.856 29.700 -1.059 0.000 0.750 209 E HN 0.592 nan 8.360 nan 0.000 0.458 210 N N -1.219 117.089 118.700 -0.653 0.000 2.282 210 N HA 0.010 4.745 4.740 -0.009 0.000 0.185 210 N C -0.072 174.797 175.510 -1.068 0.000 1.099 210 N CA 0.366 52.921 53.050 -0.824 0.000 0.878 210 N CB 0.519 38.346 38.487 -1.100 0.000 0.993 210 N HN 0.239 nan 8.380 nan 0.000 0.481 211 Y N -0.413 119.650 120.300 -0.395 0.000 2.825 211 Y HA 0.199 4.744 4.550 -0.008 0.000 0.259 211 Y C 0.495 176.087 175.900 -0.512 0.000 1.113 211 Y CA -0.431 57.433 58.100 -0.394 0.000 1.241 211 Y CB 0.272 38.570 38.460 -0.271 0.000 1.331 211 Y HN -0.216 nan 8.280 nan 0.000 0.570 212 S N 0.491 115.904 115.700 -0.479 0.000 3.581 212 S HA -0.206 4.259 4.470 -0.009 0.000 0.354 212 S C 0.581 174.998 174.600 -0.305 0.000 1.059 212 S CA 0.388 58.323 58.200 -0.442 0.000 1.060 212 S CB -1.516 61.368 63.200 -0.527 0.000 0.908 212 S HN 0.558 nan 8.310 nan 0.000 0.475 213 A N 0.514 123.177 122.820 -0.262 0.000 2.371 213 A HA 0.482 4.797 4.320 -0.009 0.000 0.257 213 A C 0.507 177.974 177.584 -0.195 0.000 1.089 213 A CA -0.335 51.558 52.037 -0.239 0.000 0.794 213 A CB 0.297 19.238 19.000 -0.098 0.000 1.029 213 A HN 0.499 nan 8.150 nan 0.000 0.488 214 Q N 0.742 120.360 119.800 -0.304 0.000 2.431 214 Q HA 0.426 4.761 4.340 -0.009 0.000 0.234 214 Q C -0.010 175.878 176.000 -0.186 0.000 1.203 214 Q CA 0.055 55.629 55.803 -0.381 0.000 0.902 214 Q CB 0.501 28.701 28.738 -0.896 0.000 1.455 214 Q HN 0.729 nan 8.270 nan 0.000 0.515 215 A N 3.487 126.259 122.820 -0.080 0.000 2.340 215 A HA 0.880 5.195 4.320 -0.009 0.000 0.331 215 A C -0.896 176.690 177.584 0.005 0.000 1.140 215 A CA -0.576 51.449 52.037 -0.021 0.000 0.801 215 A CB 1.046 20.011 19.000 -0.057 0.000 1.234 215 A HN 0.656 nan 8.150 nan 0.000 0.469 216 L N 0.365 121.594 121.223 0.010 0.000 2.469 216 L HA 0.590 4.925 4.340 -0.009 0.000 0.256 216 L C -0.057 176.818 176.870 0.008 0.000 1.006 216 L CA -0.610 54.265 54.840 0.059 0.000 0.832 216 L CB 2.658 44.814 42.059 0.161 0.000 1.421 216 L HN 0.746 nan 8.230 nan 0.000 0.410 220 L N 1.877 122.914 121.223 -0.310 0.000 2.315 220 L HA 0.565 4.900 4.340 -0.009 0.000 0.278 220 L C 1.243 177.902 176.870 -0.352 0.000 1.088 220 L CA 0.721 55.350 54.840 -0.350 0.000 0.899 220 L CB 0.367 42.208 42.059 -0.364 0.000 1.277 220 L HN 0.772 nan 8.230 nan 0.000 0.431 221 G N 3.132 111.525 108.800 -0.679 0.000 2.598 221 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.244 221 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.244 221 G C 0.014 174.733 174.900 -0.302 0.000 1.302 221 G CA -0.610 44.014 45.100 -0.793 0.000 0.903 221 G HN 0.454 nan 8.290 nan 0.000 0.575 222 R N -0.728 119.718 120.500 -0.090 0.000 2.902 222 R HA 0.660 4.995 4.340 -0.009 0.000 0.258 222 R C 0.546 176.860 176.300 0.024 0.000 1.071 222 R CA -0.126 55.976 56.100 0.003 0.000 1.024 222 R CB 1.169 31.507 30.300 0.062 0.000 1.184 222 R HN 1.436 nan 8.270 nan 0.000 0.492 223 V N -1.146 118.789 119.914 0.034 0.000 2.686 223 V HA 0.770 4.885 4.120 -0.009 0.000 0.295 223 V C 0.006 176.118 176.094 0.029 0.000 1.055 223 V CA -0.287 62.032 62.300 0.032 0.000 1.050 223 V CB 0.818 32.659 31.823 0.031 0.000 0.984 223 V HN 0.913 nan 8.190 nan 0.000 0.482 224 A N 4.254 127.089 122.820 0.025 0.000 2.601 224 A HA 0.704 5.019 4.320 -0.009 0.000 0.291 224 A C -0.307 177.282 177.584 0.008 0.000 1.075 224 A CA -1.229 50.817 52.037 0.016 0.000 0.671 224 A CB 1.169 20.185 19.000 0.027 0.000 1.277 224 A HN 0.952 nan 8.150 nan 0.000 0.417 225 R N 0.185 120.678 120.500 -0.011 0.000 2.774 225 R HA 0.388 4.723 4.340 -0.009 0.000 0.269 225 R C -0.264 176.037 176.300 0.001 0.000 1.068 225 R CA -0.228 55.861 56.100 -0.018 0.000 1.180 225 R CB 0.262 30.524 30.300 -0.064 0.000 1.077 225 R HN 0.603 nan 8.270 nan 0.000 0.513 226 I N 1.315 121.891 120.570 0.010 0.000 2.710 226 I HA -0.072 4.093 4.170 -0.009 0.000 0.286 226 I C 1.379 177.498 176.117 0.003 0.000 1.181 226 I CA 1.260 62.566 61.300 0.011 0.000 1.430 226 I CB 0.563 38.571 38.000 0.013 0.000 1.367 226 I HN 1.009 nan 8.210 nan 0.000 0.577 227 G N 4.564 113.368 108.800 0.006 0.000 2.179 227 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.260 227 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.260 227 G C 0.404 175.306 174.900 0.004 0.000 0.977 227 G CA 0.150 45.252 45.100 0.003 0.000 0.641 227 G HN 0.756 nan 8.290 nan 0.000 0.533 228 E N 0.093 120.297 120.200 0.007 0.000 2.812 228 E HA 0.138 4.483 4.350 -0.009 0.000 0.211 228 E C 0.157 176.769 176.600 0.021 0.000 0.986 228 E CA -0.521 55.883 56.400 0.007 0.000 1.119 228 E CB 0.382 30.079 29.700 -0.005 0.000 1.046 228 E HN 0.385 nan 8.360 nan 0.000 0.474 229 N N 0.857 119.576 118.700 0.031 0.000 2.495 229 N HA 0.260 4.994 4.740 -0.009 0.000 0.280 229 N C -0.202 175.344 175.510 0.060 0.000 1.168 229 N CA -0.133 52.947 53.050 0.051 0.000 0.978 229 N CB 1.446 39.967 38.487 0.057 0.000 1.191 229 N HN 0.036 nan 8.380 nan 0.000 0.497 230 A N 1.915 124.789 122.820 0.089 0.000 3.135 230 A HA 0.112 4.427 4.320 -0.009 0.000 0.253 230 A C 1.266 178.910 177.584 0.100 0.000 1.638 230 A CA -0.280 51.807 52.037 0.083 0.000 1.295 230 A CB -0.750 18.308 19.000 0.096 0.000 1.106 230 A HN 0.501 nan 8.150 nan 0.000 0.648 231 L N 0.167 121.440 121.223 0.082 0.000 2.089 231 L HA -0.215 4.120 4.340 -0.009 0.000 0.213 231 L C 1.906 178.830 176.870 0.090 0.000 1.079 231 L CA 1.890 56.785 54.840 0.091 0.000 0.758 231 L CB -0.557 41.543 42.059 0.069 0.000 0.891 231 L HN 0.548 nan 8.230 nan 0.000 0.433 232 D N -0.716 119.719 120.400 0.058 0.000 2.178 232 D HA -0.169 4.466 4.640 -0.009 0.000 0.201 232 D C 2.043 178.372 176.300 0.048 0.000 0.980 232 D CA 0.822 54.848 54.000 0.044 0.000 0.842 232 D CB -0.036 40.775 40.800 0.018 0.000 0.948 232 D HN 0.416 nan 8.370 nan 0.000 0.472 233 R N 0.172 120.693 120.500 0.035 0.000 2.316 233 R HA 0.065 4.400 4.340 -0.009 0.000 0.202 233 R C 1.562 177.972 176.300 0.184 0.000 1.029 233 R CA 0.264 56.365 56.100 0.003 0.000 1.018 233 R CB 0.108 30.250 30.300 -0.264 0.000 0.888 233 R HN 0.216 nan 8.270 nan 0.000 0.471 234 L N -0.578 120.766 121.223 0.202 0.000 2.808 234 L HA 0.135 4.470 4.340 -0.009 0.000 0.246 234 L C 1.300 178.309 176.870 0.232 0.000 1.153 234 L CA -0.028 54.965 54.840 0.254 0.000 0.956 234 L CB 0.468 42.672 42.059 0.242 0.000 1.270 234 L HN 0.032 nan 8.230 nan 0.000 0.528 235 T N 0.715 115.357 114.554 0.146 0.000 2.684 235 T HA -0.236 4.109 4.350 -0.009 0.000 0.267 235 T C 2.122 176.856 174.700 0.057 0.000 1.036 235 T CA 1.783 63.940 62.100 0.094 0.000 1.148 235 T CB -0.016 68.886 68.868 0.057 0.000 0.863 235 T HN 0.476 nan 8.240 nan 0.000 0.436 236 A N 1.070 123.912 122.820 0.036 0.000 1.902 236 A HA -0.040 4.275 4.320 -0.009 0.000 0.217 236 A C 2.038 179.586 177.584 -0.061 0.000 1.181 236 A CA 1.574 53.545 52.037 -0.109 0.000 0.623 236 A CB -0.977 17.893 19.000 -0.217 0.000 0.818 236 A HN 0.519 nan 8.150 nan 0.000 0.443 237 F N 1.279 121.205 119.950 -0.039 0.000 2.102 237 F HA -0.186 4.336 4.527 -0.009 0.000 0.298 237 F C 1.821 177.643 175.800 0.037 0.000 1.105 237 F CA 2.218 60.205 58.000 -0.022 0.000 1.239 237 F CB -0.519 38.505 39.000 0.040 0.000 0.991 237 F HN 0.354 nan 8.300 nan 0.000 0.474 238 D N 0.293 120.673 120.400 -0.034 0.000 2.149 238 D HA -0.231 4.403 4.640 -0.009 0.000 0.198 238 D C 2.331 178.552 176.300 -0.132 0.000 0.990 238 D CA 1.514 55.455 54.000 -0.098 0.000 0.839 238 D CB -0.335 40.533 40.800 0.113 0.000 0.948 238 D HN 0.463 nan 8.370 nan 0.000 0.460 239 L N -0.399 120.769 121.223 -0.093 0.000 2.072 239 L HA -0.040 4.295 4.340 -0.009 0.000 0.205 239 L C 2.290 179.104 176.870 -0.094 0.000 1.079 239 L CA 1.255 56.053 54.840 -0.070 0.000 0.752 239 L CB -0.348 41.673 42.059 -0.065 0.000 0.906 239 L HN 0.124 nan 8.230 nan 0.000 0.436 240 A N -0.357 122.370 122.820 -0.154 0.000 1.933 240 A HA -0.234 4.081 4.320 -0.009 0.000 0.218 240 A C 2.094 179.711 177.584 0.055 0.000 1.175 240 A CA 1.685 53.665 52.037 -0.095 0.000 0.628 240 A CB -0.693 18.150 19.000 -0.262 0.000 0.814 240 A HN 0.435 nan 8.150 nan 0.000 0.444 241 L N -0.357 120.793 121.223 -0.122 0.000 2.093 241 L HA -0.039 4.296 4.340 -0.009 0.000 0.208 241 L C 2.349 179.185 176.870 -0.057 0.000 1.085 241 L CA 1.747 56.540 54.840 -0.078 0.000 0.755 241 L CB -0.518 41.327 42.059 -0.356 0.000 0.904 241 L HN 0.326 nan 8.230 nan 0.000 0.435 242 R N -0.620 119.849 120.500 -0.051 0.000 2.092 242 R HA -0.078 4.257 4.340 -0.009 0.000 0.231 242 R C 1.965 178.245 176.300 -0.033 0.000 1.119 242 R CA 1.291 57.381 56.100 -0.017 0.000 0.970 242 R CB -0.377 29.925 30.300 0.004 0.000 0.864 242 R HN 0.423 nan 8.270 nan 0.000 0.440 243 N N 0.763 119.445 118.700 -0.030 0.000 2.244 243 N HA -0.149 4.586 4.740 -0.009 0.000 0.183 243 N C 1.615 177.092 175.510 -0.055 0.000 1.016 243 N CA 0.820 53.852 53.050 -0.031 0.000 0.866 243 N CB -0.127 38.355 38.487 -0.008 0.000 0.980 243 N HN 0.107 nan 8.380 nan 0.000 0.430 244 L N 1.313 122.491 121.223 -0.075 0.000 2.044 244 L HA -0.001 4.334 4.340 -0.009 0.000 0.205 244 L C 1.955 178.682 176.870 -0.238 0.000 1.075 244 L CA 1.128 55.842 54.840 -0.210 0.000 0.747 244 L CB -0.636 41.200 42.059 -0.371 0.000 0.903 244 L HN 0.182 nan 8.230 nan 0.000 0.435 245 I N -1.811 118.660 120.570 -0.165 0.000 2.614 245 I HA 0.041 4.206 4.170 -0.009 0.000 0.258 245 I C 1.916 177.983 176.117 -0.083 0.000 1.189 245 I CA 1.584 62.812 61.300 -0.120 0.000 1.462 245 I CB -0.810 37.175 38.000 -0.025 0.000 1.092 245 I HN 0.118 nan 8.210 nan 0.000 0.442 246 A N -0.141 122.634 122.820 -0.076 0.000 2.308 246 A HA 0.225 4.539 4.320 -0.009 0.000 0.217 246 A C 0.814 178.357 177.584 -0.067 0.000 1.216 246 A CA -0.085 51.914 52.037 -0.063 0.000 0.864 246 A CB -0.311 18.653 19.000 -0.060 0.000 0.902 246 A HN 0.399 nan 8.150 nan 0.000 0.499 247 E N -1.141 119.008 120.200 -0.085 0.000 2.252 247 E HA -0.219 4.126 4.350 -0.009 0.000 0.218 247 E C 0.068 176.640 176.600 -0.046 0.000 1.253 247 E CA 0.911 57.267 56.400 -0.073 0.000 0.705 247 E CB -2.031 27.631 29.700 -0.065 0.000 1.172 247 E HN 0.915 nan 8.360 nan 0.000 0.369 248 A N 0.356 123.152 122.820 -0.039 0.000 2.483 248 A HA 0.624 4.939 4.320 -0.009 0.000 0.286 248 A C 0.320 177.899 177.584 -0.008 0.000 1.207 248 A CA -0.108 51.913 52.037 -0.026 0.000 0.764 248 A CB 1.293 20.271 19.000 -0.036 0.000 1.341 248 A HN 0.093 nan 8.150 nan 0.000 0.428 249 Q N -0.310 119.489 119.800 -0.003 0.000 2.437 249 Q HA -0.114 4.221 4.340 -0.009 0.000 0.354 249 Q C -1.964 174.057 176.000 0.034 0.000 1.402 249 Q CA 0.931 56.740 55.803 0.011 0.000 1.020 249 Q CB -1.165 27.574 28.738 0.002 0.000 1.220 249 Q HN 0.579 nan 8.270 nan 0.000 0.368 250 P HA 0.279 nan 4.420 nan 0.000 0.251 250 P C -0.316 177.047 177.300 0.105 0.000 1.718 250 P CA 0.073 63.214 63.100 0.068 0.000 1.119 250 P CB 0.433 32.164 31.700 0.051 0.000 1.762 251 E N 1.754 122.025 120.200 0.119 0.000 2.264 251 E HA 0.282 4.627 4.350 -0.009 0.000 0.260 251 E C 0.097 176.831 176.600 0.223 0.000 0.961 251 E CA -0.670 55.831 56.400 0.167 0.000 0.834 251 E CB 1.075 30.815 29.700 0.066 0.000 1.230 251 E HN 0.459 nan 8.360 nan 0.000 0.412 252 H N 2.831 121.927 119.070 0.044 0.000 2.637 252 H HA 0.156 4.707 4.556 -0.009 0.000 0.245 252 H C 0.492 175.847 175.328 0.045 0.000 1.190 252 H CA -0.241 55.836 56.048 0.049 0.000 0.934 252 H CB -0.150 29.637 29.762 0.041 0.000 1.950 252 H HN 0.348 nan 8.280 nan 0.000 0.614 253 L N 1.791 122.920 121.223 -0.156 0.000 2.341 253 L HA 0.099 4.434 4.340 -0.009 0.000 0.214 253 L C 0.849 177.699 176.870 -0.032 0.000 1.115 253 L CA 0.527 55.282 54.840 -0.141 0.000 0.820 253 L CB -0.093 41.899 42.059 -0.111 0.000 0.944 253 L HN 0.359 nan 8.230 nan 0.000 0.452 254 S N -0.058 115.659 115.700 0.029 0.000 2.600 254 S HA 0.192 4.657 4.470 -0.009 0.000 0.265 254 S C 0.132 174.736 174.600 0.006 0.000 1.325 254 S CA -0.694 57.527 58.200 0.036 0.000 1.002 254 S CB 0.406 63.681 63.200 0.126 0.000 0.921 254 S HN 0.382 nan 8.310 nan 0.000 0.554 255 K N 0.257 120.630 120.400 -0.044 0.000 2.098 255 K HA 0.499 4.814 4.320 -0.009 0.000 0.257 255 K C -2.765 173.828 176.600 -0.011 0.000 0.999 255 K CA -1.885 54.382 56.287 -0.033 0.000 0.924 255 K CB -0.113 32.347 32.500 -0.066 0.000 1.028 255 K HN 0.386 nan 8.250 nan 0.000 0.466 256 P HA 0.043 nan 4.420 nan 0.000 0.276 256 P C 0.083 177.369 177.300 -0.023 0.000 1.230 256 P CA -0.658 62.449 63.100 0.011 0.000 0.776 256 P CB 0.498 32.206 31.700 0.014 0.000 0.888 257 C N 3.329 122.622 119.300 -0.013 0.000 2.700 257 C HA 0.403 4.858 4.460 -0.009 0.000 0.397 257 C C 1.110 176.043 174.990 -0.095 0.000 1.301 257 C CA -1.040 57.950 59.018 -0.046 0.000 2.219 257 C CB -0.998 26.737 27.740 -0.009 0.000 2.699 257 C HN 0.470 nan 8.230 nan 0.000 0.669 258 I N 2.836 123.306 120.570 -0.167 0.000 2.588 258 I HA 0.168 4.333 4.170 -0.009 0.000 0.283 258 I C 0.480 176.425 176.117 -0.288 0.000 1.119 258 I CA 0.623 61.757 61.300 -0.277 0.000 1.419 258 I CB 0.325 38.092 38.000 -0.389 0.000 1.394 258 I HN 0.603 nan 8.210 nan 0.000 0.562 259 K N 6.806 127.015 120.400 -0.319 0.000 2.235 259 K HA 0.462 4.777 4.320 -0.009 0.000 0.266 259 K C -1.148 175.242 176.600 -0.349 0.000 0.980 259 K CA -0.602 55.556 56.287 -0.216 0.000 0.849 259 K CB 1.483 33.899 32.500 -0.140 0.000 1.098 259 K HN 0.322 nan 8.250 nan 0.000 0.445 260 Y N 0.965 121.224 120.300 -0.068 0.000 2.549 260 Y HA 0.463 5.008 4.550 -0.008 0.000 0.339 260 Y C 0.660 176.461 175.900 -0.164 0.000 1.053 260 Y CA -0.867 57.190 58.100 -0.072 0.000 1.105 260 Y CB 1.976 40.459 38.460 0.039 0.000 1.258 260 Y HN 0.506 nan 8.280 nan 0.000 0.478 261 R N -0.588 119.883 120.500 -0.048 0.000 2.867 261 R HA 0.819 5.154 4.340 -0.009 0.000 0.268 261 R C -2.098 174.154 176.300 -0.079 0.000 1.014 261 R CA -1.036 54.905 56.100 -0.265 0.000 0.946 261 R CB 1.176 31.034 30.300 -0.736 0.000 1.208 261 R HN 0.374 nan 8.270 nan 0.000 0.477 262 V N 2.949 122.838 119.914 -0.042 0.000 2.387 262 V HA 0.048 4.163 4.120 -0.009 0.000 0.260 262 V C 0.929 177.037 176.094 0.024 0.000 1.054 262 V CA 0.088 62.394 62.300 0.011 0.000 0.967 262 V CB 0.845 32.699 31.823 0.051 0.000 1.036 262 V HN 0.949 nan 8.190 nan 0.000 0.481 263 S N 4.870 120.583 115.700 0.022 0.000 2.343 263 S HA -0.049 4.415 4.470 -0.009 0.000 0.219 263 S C 0.814 175.448 174.600 0.057 0.000 1.033 263 S CA 1.250 59.475 58.200 0.041 0.000 1.014 263 S CB -0.056 63.171 63.200 0.045 0.000 0.915 263 S HN 0.901 nan 8.310 nan 0.000 0.435 264 R N -0.621 119.914 120.500 0.058 0.000 2.690 264 R HA 0.509 4.843 4.340 -0.009 0.000 0.269 264 R C -1.540 174.807 176.300 0.078 0.000 1.037 264 R CA -0.680 55.463 56.100 0.072 0.000 0.877 264 R CB 1.264 31.615 30.300 0.084 0.000 1.255 264 R HN -0.013 nan 8.270 nan 0.000 0.467 265 T N 1.894 116.498 114.554 0.083 0.000 2.771 265 T HA 0.465 4.810 4.350 -0.009 0.000 0.281 265 T C -0.156 174.611 174.700 0.112 0.000 0.982 265 T CA -0.803 61.352 62.100 0.091 0.000 0.978 265 T CB 0.480 69.391 68.868 0.073 0.000 0.930 265 T HN 0.382 nan 8.240 nan 0.000 0.447 266 I N 6.122 126.782 120.570 0.151 0.000 2.342 266 I HA 0.360 4.525 4.170 -0.009 0.000 0.291 266 I C -0.023 176.173 176.117 0.132 0.000 1.010 266 I CA -0.590 60.828 61.300 0.196 0.000 1.308 266 I CB 1.013 39.217 38.000 0.340 0.000 1.400 266 I HN 0.353 nan 8.210 nan 0.000 0.488 267 V N 6.942 126.904 119.914 0.081 0.000 2.448 267 V HA 0.402 4.517 4.120 -0.009 0.000 0.295 267 V C 0.492 176.523 176.094 -0.105 0.000 1.025 267 V CA -1.043 61.246 62.300 -0.018 0.000 0.859 267 V CB 1.997 33.812 31.823 -0.013 0.000 0.988 267 V HN 0.682 nan 8.190 nan 0.000 0.431 268 R N 3.896 124.208 120.500 -0.313 0.000 2.351 268 R HA 0.207 4.542 4.340 -0.009 0.000 0.318 268 R C 0.264 176.425 176.300 -0.233 0.000 1.055 268 R CA -0.222 55.564 56.100 -0.522 0.000 0.968 268 R CB 0.336 30.166 30.300 -0.783 0.000 0.974 268 R HN 0.674 nan 8.270 nan 0.000 0.439 269 L N 3.195 124.359 121.223 -0.099 0.000 2.316 269 L HA 0.138 4.473 4.340 -0.009 0.000 0.207 269 L C 0.190 176.847 176.870 -0.355 0.000 1.070 269 L CA 1.103 55.833 54.840 -0.184 0.000 0.820 269 L CB -0.501 41.480 42.059 -0.130 0.000 0.992 269 L HN 0.719 nan 8.230 nan 0.000 0.466 270 H N -2.244 116.826 119.070 -0.001 0.000 2.812 270 H HA 0.190 4.740 4.556 -0.009 0.000 0.355 270 H C 0.544 175.881 175.328 0.015 0.000 1.207 270 H CA -0.667 55.390 56.048 0.015 0.000 1.217 270 H CB 1.059 30.847 29.762 0.043 0.000 1.874 270 H HN -0.198 nan 8.280 nan 0.000 0.581 271 D N -0.039 120.452 120.400 0.151 0.000 2.149 271 D HA -0.153 4.482 4.640 -0.009 0.000 0.201 271 D C -0.046 176.319 176.300 0.109 0.000 0.972 271 D CA 0.851 54.903 54.000 0.087 0.000 0.835 271 D CB 0.096 40.933 40.800 0.062 0.000 0.966 271 D HN 0.536 nan 8.370 nan 0.000 0.476 272 D N -0.213 120.269 120.400 0.135 0.000 2.517 272 D HA 0.093 4.728 4.640 -0.009 0.000 0.220 272 D C -1.293 175.101 176.300 0.155 0.000 1.158 272 D CA -0.216 53.858 54.000 0.122 0.000 0.992 272 D CB -0.920 39.932 40.800 0.086 0.000 1.058 272 D HN -0.043 nan 8.370 nan 0.000 0.516 273 F N 2.227 122.097 119.950 -0.134 0.000 2.565 273 F HA 0.571 5.093 4.527 -0.009 0.000 0.313 273 F C -0.950 174.509 175.800 -0.569 0.000 1.091 273 F CA -0.635 57.153 58.000 -0.353 0.000 0.915 273 F CB 1.780 40.622 39.000 -0.263 0.000 1.208 273 F HN 0.052 nan 8.300 nan 0.000 0.453 274 D N 2.720 122.198 120.400 -1.538 0.000 2.764 274 D HA 0.323 4.958 4.640 -0.009 0.000 0.293 274 D C -1.644 173.794 176.300 -1.437 0.000 1.287 274 D CA -0.156 53.108 54.000 -1.226 0.000 0.768 274 D CB 1.650 42.066 40.800 -0.640 0.000 1.288 274 D HN 0.258 nan 8.370 nan 0.000 0.426 278 D N 0.932 121.554 120.400 0.369 0.000 2.371 278 D HA 0.166 4.801 4.640 -0.009 0.000 0.242 278 D C 0.697 177.183 176.300 0.309 0.000 1.218 278 D CA -0.052 54.101 54.000 0.255 0.000 0.945 278 D CB 0.726 41.622 40.800 0.160 0.000 1.137 278 D HN 0.553 nan 8.370 nan 0.000 0.464 279 D N -0.095 120.440 120.400 0.226 0.000 2.263 279 D HA -0.133 4.502 4.640 -0.009 0.000 0.208 279 D C 0.944 177.339 176.300 0.159 0.000 0.971 279 D CA 0.720 54.853 54.000 0.221 0.000 0.867 279 D CB -0.164 40.752 40.800 0.192 0.000 0.929 279 D HN 0.398 nan 8.370 nan 0.000 0.492 280 N N 0.522 119.292 118.700 0.117 0.000 2.362 280 N HA -0.049 4.685 4.740 -0.009 0.000 0.211 280 N C 0.305 175.827 175.510 0.020 0.000 1.170 280 N CA -0.216 52.875 53.050 0.067 0.000 0.828 280 N CB -0.320 38.201 38.487 0.056 0.000 1.034 280 N HN -0.067 nan 8.380 nan 0.000 0.475 281 V N 0.553 120.469 119.914 0.003 0.000 2.617 281 V HA -0.047 4.068 4.120 -0.009 0.000 0.304 281 V C 0.337 176.308 176.094 -0.205 0.000 1.040 281 V CA -0.129 62.068 62.300 -0.172 0.000 1.149 281 V CB 0.068 31.609 31.823 -0.470 0.000 0.914 281 V HN 0.366 nan 8.190 nan 0.000 0.487 282 E N 5.197 125.263 120.200 -0.223 0.000 2.373 282 E HA 0.200 4.545 4.350 -0.009 0.000 0.263 282 E C -0.167 176.277 176.600 -0.261 0.000 1.073 282 E CA -0.477 55.816 56.400 -0.180 0.000 0.894 282 E CB 0.468 30.080 29.700 -0.147 0.000 1.008 282 E HN 0.734 nan 8.360 nan 0.000 0.420 283 N N 1.169 119.758 118.700 -0.184 0.000 2.508 283 N HA 0.031 4.766 4.740 -0.009 0.000 0.264 283 N C -0.349 175.010 175.510 -0.252 0.000 1.216 283 N CA 0.338 53.198 53.050 -0.316 0.000 0.943 283 N CB 0.181 38.527 38.487 -0.235 0.000 1.113 283 N HN 0.492 nan 8.380 nan 0.000 0.447 284 F N -1.679 117.950 119.950 -0.535 0.000 3.080 284 F HA -0.243 4.279 4.527 -0.009 0.000 0.292 284 F C 0.400 175.912 175.800 -0.480 0.000 0.891 284 F CA 0.307 57.987 58.000 -0.532 0.000 1.086 284 F CB -2.310 36.352 39.000 -0.563 0.000 1.095 284 F HN 0.221 nan 8.300 nan 0.000 0.633 285 T N 0.970 115.263 114.554 -0.436 0.000 2.761 285 T HA 0.439 4.784 4.350 -0.009 0.000 0.296 285 T C 0.495 174.745 174.700 -0.749 0.000 0.934 285 T CA 0.162 61.932 62.100 -0.549 0.000 1.091 285 T CB 0.894 69.371 68.868 -0.652 0.000 0.896 285 T HN 0.418 nan 8.240 nan 0.000 0.515 286 S N 3.151 118.485 115.700 -0.610 0.000 2.669 286 S HA 0.774 5.239 4.470 -0.009 0.000 0.270 286 S C -0.612 173.496 174.600 -0.820 0.000 1.225 286 S CA -0.679 57.201 58.200 -0.534 0.000 0.991 286 S CB 0.497 63.563 63.200 -0.224 0.000 0.987 286 S HN 0.489 nan 8.310 nan 0.000 0.552 287 F N -1.247 118.658 119.950 -0.075 0.000 2.650 287 F HA 0.610 5.132 4.527 -0.009 0.000 0.320 287 F C -0.283 175.537 175.800 0.033 0.000 1.091 287 F CA -1.195 56.791 58.000 -0.022 0.000 0.962 287 F CB 1.731 40.712 39.000 -0.031 0.000 1.363 287 F HN 0.385 nan 8.300 nan 0.000 0.482 288 V N 0.486 120.565 119.914 0.274 0.000 2.834 288 V HA 0.236 4.351 4.120 -0.009 0.000 0.313 288 V C -0.274 175.956 176.094 0.227 0.000 1.060 288 V CA -0.956 61.478 62.300 0.224 0.000 0.989 288 V CB 1.303 33.219 31.823 0.154 0.000 1.041 288 V HN 0.768 nan 8.190 nan 0.000 0.459 289 H N 1.884 121.017 119.070 0.104 0.000 3.094 289 H HA 0.142 4.693 4.556 -0.009 0.000 0.320 289 H C 1.038 176.416 175.328 0.085 0.000 1.000 289 H CA 0.277 56.379 56.048 0.091 0.000 1.413 289 H CB -0.123 29.678 29.762 0.065 0.000 1.405 289 H HN 1.052 nan 8.280 nan 0.000 0.586 290 G N 2.334 111.163 108.800 0.048 0.000 2.184 290 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.264 290 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.264 290 G C 0.232 175.122 174.900 -0.017 0.000 0.975 290 G CA 0.402 45.489 45.100 -0.023 0.000 0.642 290 G HN 0.898 nan 8.290 nan 0.000 0.536 291 E N 0.639 120.865 120.200 0.043 0.000 2.316 291 E HA 0.426 4.771 4.350 -0.009 0.000 0.275 291 E C 0.948 177.594 176.600 0.076 0.000 1.029 291 E CA -0.109 56.342 56.400 0.085 0.000 0.871 291 E CB 0.945 30.767 29.700 0.203 0.000 1.022 291 E HN 0.741 nan 8.360 nan 0.000 0.418 292 V N 3.135 123.058 119.914 0.015 0.000 2.546 292 V HA 0.330 4.445 4.120 -0.009 0.000 0.284 292 V C 0.072 176.142 176.094 -0.040 0.000 1.050 292 V CA -0.228 62.007 62.300 -0.108 0.000 0.981 292 V CB 0.528 32.278 31.823 -0.121 0.000 0.990 292 V HN 0.741 nan 8.190 nan 0.000 0.474 293 F N 1.724 121.561 119.950 -0.189 0.000 2.856 293 F HA 0.908 5.429 4.527 -0.009 0.000 0.338 293 F C 0.497 176.191 175.800 -0.177 0.000 1.100 293 F CA 0.002 57.904 58.000 -0.163 0.000 1.150 293 F CB 0.048 38.807 39.000 -0.402 0.000 1.101 293 F HN 0.959 nan 8.300 nan 0.000 0.548 294 G N 0.269 108.747 108.800 -0.537 0.000 2.341 294 G HA2 0.503 4.458 3.960 -0.009 0.000 0.299 294 G HA3 0.503 4.458 3.960 -0.009 0.000 0.299 294 G C -2.262 172.341 174.900 -0.495 0.000 1.274 294 G CA -0.227 44.566 45.100 -0.511 0.000 0.853 294 G HN 0.752 nan 8.290 nan 0.000 0.493 295 H N -1.552 117.141 119.070 -0.628 0.000 3.094 295 H HA 0.726 5.277 4.556 -0.008 0.000 0.346 295 H C -2.308 172.718 175.328 -0.503 0.000 1.238 295 H CA -0.810 54.954 56.048 -0.473 0.000 1.209 295 H CB 2.355 31.910 29.762 -0.344 0.000 1.911 295 H HN 0.446 nan 8.280 nan 0.000 0.540 296 D N 2.011 122.343 120.400 -0.114 0.000 2.440 296 D HA 0.402 5.037 4.640 -0.009 0.000 0.252 296 D C 1.139 177.449 176.300 0.016 0.000 1.180 296 D CA 1.136 55.202 54.000 0.109 0.000 0.894 296 D CB 0.944 41.926 40.800 0.303 0.000 1.111 296 D HN 1.128 nan 8.370 nan 0.000 0.544 297 G N 5.045 113.834 108.800 -0.019 0.000 2.595 297 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.297 297 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.297 297 G C 0.725 175.496 174.900 -0.215 0.000 1.181 297 G CA 0.610 45.514 45.100 -0.326 0.000 0.963 297 G HN 0.531 nan 8.290 nan 0.000 0.541 298 D N 0.643 120.883 120.400 -0.266 0.000 2.394 298 D HA 0.089 4.724 4.640 -0.009 0.000 0.226 298 D C 1.197 177.415 176.300 -0.136 0.000 0.990 298 D CA 0.199 54.090 54.000 -0.182 0.000 0.902 298 D CB 0.066 40.774 40.800 -0.154 0.000 1.038 298 D HN 0.226 nan 8.370 nan 0.000 0.499 299 K N 3.245 123.577 120.400 -0.113 0.000 2.402 299 K HA 0.117 4.432 4.320 -0.009 0.000 0.285 299 K C -2.317 174.235 176.600 -0.079 0.000 1.054 299 K CA -1.316 54.927 56.287 -0.072 0.000 1.001 299 K CB 0.704 33.187 32.500 -0.029 0.000 0.946 299 K HN 0.056 nan 8.250 nan 0.000 0.473 300 P HA 0.163 nan 4.420 nan 0.000 0.274 300 P C -0.143 177.020 177.300 -0.227 0.000 1.246 300 P CA -0.334 62.674 63.100 -0.153 0.000 0.795 300 P CB 0.979 32.588 31.700 -0.151 0.000 1.006 304 K N 1.000 121.487 120.400 0.145 0.000 2.102 304 K HA 0.096 4.410 4.320 -0.009 0.000 0.206 304 K C 0.930 177.606 176.600 0.127 0.000 1.031 304 K CA 0.958 57.317 56.287 0.119 0.000 0.962 304 K CB -0.071 32.487 32.500 0.098 0.000 0.811 304 K HN 0.832 nan 8.250 nan 0.000 0.453 305 N N -0.109 118.660 118.700 0.114 0.000 2.385 305 N HA -0.045 4.690 4.740 -0.009 0.000 0.291 305 N C 0.084 175.673 175.510 0.130 0.000 1.298 305 N CA -0.225 52.883 53.050 0.096 0.000 0.955 305 N CB 0.302 38.832 38.487 0.070 0.000 1.096 305 N HN 0.057 nan 8.380 nan 0.000 0.543 306 D N -1.054 119.398 120.400 0.086 0.000 2.474 306 D HA 0.134 4.769 4.640 -0.009 0.000 0.213 306 D C -0.440 175.914 176.300 0.090 0.000 1.120 306 D CA 0.261 54.324 54.000 0.105 0.000 0.836 306 D CB 0.052 40.852 40.800 0.001 0.000 1.019 306 D HN 0.319 nan 8.370 nan 0.000 0.507 307 N N 0.107 118.852 118.700 0.074 0.000 2.275 307 N HA 0.135 4.870 4.740 -0.009 0.000 0.236 307 N C -0.524 175.036 175.510 0.084 0.000 1.154 307 N CA -0.169 52.922 53.050 0.068 0.000 0.866 307 N CB 0.981 39.497 38.487 0.048 0.000 1.093 307 N HN 0.098 nan 8.380 nan 0.000 0.515 308 E N 0.721 120.978 120.200 0.096 0.000 2.313 308 E HA 0.635 4.980 4.350 -0.009 0.000 0.272 308 E C -0.507 176.129 176.600 0.060 0.000 1.038 308 E CA -0.548 55.904 56.400 0.086 0.000 0.863 308 E CB 1.313 31.075 29.700 0.102 0.000 1.060 308 E HN 0.201 nan 8.360 nan 0.000 0.402 309 A N 2.764 125.570 122.820 -0.023 0.000 2.498 309 A HA 0.544 4.859 4.320 -0.009 0.000 0.298 309 A C -1.099 176.339 177.584 -0.243 0.000 1.075 309 A CA -0.684 51.258 52.037 -0.158 0.000 0.714 309 A CB 1.067 19.963 19.000 -0.173 0.000 1.299 309 A HN 0.651 nan 8.150 nan 0.000 0.407 310 I N 1.748 122.134 120.570 -0.306 0.000 2.385 310 I HA 0.636 4.801 4.170 -0.009 0.000 0.294 310 I C -1.150 174.612 176.117 -0.592 0.000 0.988 310 I CA -0.534 60.553 61.300 -0.355 0.000 1.265 310 I CB 1.314 39.147 38.000 -0.278 0.000 1.388 310 I HN 0.380 nan 8.210 nan 0.000 0.480 311 V N 7.473 127.025 119.914 -0.604 0.000 2.709 311 V HA 0.421 4.536 4.120 -0.009 0.000 0.308 311 V C -0.518 175.284 176.094 -0.486 0.000 1.062 311 V CA -0.667 61.102 62.300 -0.886 0.000 0.901 311 V CB 1.614 32.632 31.823 -1.343 0.000 1.003 311 V HN 0.820 nan 8.190 nan 0.000 0.425 312 F N 2.230 122.060 119.950 -0.200 0.000 2.905 312 F HA -0.139 4.382 4.527 -0.009 0.000 0.291 312 F C -2.276 173.515 175.800 -0.015 0.000 1.002 312 F CA -0.757 57.211 58.000 -0.052 0.000 0.978 312 F CB -1.345 37.651 39.000 -0.006 0.000 1.036 312 F HN 0.364 nan 8.300 nan 0.000 0.820 313 P HA 0.245 nan 4.420 nan 0.000 0.284 313 P C -0.475 176.996 177.300 0.284 0.000 1.253 313 P CA -0.223 62.941 63.100 0.107 0.000 0.800 313 P CB 1.100 32.716 31.700 -0.141 0.000 0.961 314 N N 2.179 121.146 118.700 0.445 0.000 2.699 314 N HA 0.060 4.795 4.740 -0.009 0.000 0.271 314 N C 0.612 176.373 175.510 0.418 0.000 1.216 314 N CA -0.394 52.896 53.050 0.399 0.000 0.844 314 N CB 1.211 39.868 38.487 0.283 0.000 1.462 314 N HN 0.291 nan 8.380 nan 0.000 0.555 315 R N 1.981 122.681 120.500 0.334 0.000 2.276 315 R HA 0.066 4.401 4.340 -0.009 0.000 0.203 315 R C 0.047 176.289 176.300 -0.097 0.000 1.017 315 R CA 0.938 57.094 56.100 0.093 0.000 1.010 315 R CB -0.236 30.014 30.300 -0.084 0.000 0.900 315 R HN 0.465 nan 8.270 nan 0.000 0.469 316 H N 0.333 119.489 119.070 0.143 0.000 2.551 316 H HA 0.185 4.736 4.556 -0.008 0.000 0.266 316 H C 0.259 175.612 175.328 0.042 0.000 0.964 316 H CA -0.078 56.021 56.048 0.084 0.000 1.180 316 H CB 0.405 30.224 29.762 0.095 0.000 1.408 316 H HN -0.132 nan 8.280 nan 0.000 0.563 317 V N 2.324 122.309 119.914 0.119 0.000 2.625 317 V HA -0.074 4.041 4.120 -0.009 0.000 0.305 317 V C 0.979 177.054 176.094 -0.031 0.000 1.055 317 V CA 0.153 62.476 62.300 0.038 0.000 1.209 317 V CB -0.294 31.531 31.823 0.003 0.000 0.877 317 V HN 0.482 nan 8.190 nan 0.000 0.489 318 A N 5.917 128.728 122.820 -0.016 0.000 2.475 318 A HA 0.299 4.614 4.320 -0.009 0.000 0.239 318 A C 0.145 177.677 177.584 -0.086 0.000 1.087 318 A CA -0.315 51.700 52.037 -0.036 0.000 0.779 318 A CB -0.014 18.972 19.000 -0.022 0.000 1.036 318 A HN 0.888 nan 8.150 nan 0.000 0.506 319 I N 0.720 121.239 120.570 -0.085 0.000 2.775 319 I HA 0.346 4.511 4.170 -0.009 0.000 0.290 319 I C 1.446 177.500 176.117 -0.104 0.000 1.203 319 I CA 1.960 63.193 61.300 -0.111 0.000 1.433 319 I CB 0.291 38.240 38.000 -0.086 0.000 1.354 319 I HN 1.463 nan 8.210 nan 0.000 0.579 320 G N 4.433 113.159 108.800 -0.125 0.000 2.234 320 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.260 320 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.260 320 G C 0.430 175.281 174.900 -0.083 0.000 0.987 320 G CA 0.181 45.223 45.100 -0.097 0.000 0.625 320 G HN 0.672 nan 8.290 nan 0.000 0.532 321 Q N 0.206 119.953 119.800 -0.089 0.000 2.185 321 Q HA 0.515 4.850 4.340 -0.009 0.000 0.225 321 Q C 0.894 176.854 176.000 -0.067 0.000 0.983 321 Q CA -0.442 55.323 55.803 -0.064 0.000 0.950 321 Q CB 0.728 29.437 28.738 -0.048 0.000 1.176 321 Q HN 0.778 nan 8.270 nan 0.000 0.510 322 R N -0.939 119.546 120.500 -0.025 0.000 2.390 322 R HA 0.538 4.873 4.340 -0.009 0.000 0.291 322 R C 0.142 176.466 176.300 0.039 0.000 1.070 322 R CA 0.264 56.370 56.100 0.010 0.000 1.014 322 R CB 0.545 30.870 30.300 0.042 0.000 1.007 322 R HN 0.571 nan 8.270 nan 0.000 0.466 323 A N 2.586 125.453 122.820 0.078 0.000 2.197 323 A HA 0.471 4.785 4.320 -0.009 0.000 0.210 323 A C 0.461 178.270 177.584 0.375 0.000 1.180 323 A CA 0.590 52.752 52.037 0.207 0.000 0.846 323 A CB 0.194 19.285 19.000 0.152 0.000 0.884 323 A HN 0.972 nan 8.150 nan 0.000 0.487 324 A N -1.761 121.235 122.820 0.293 0.000 2.544 324 A HA 0.602 4.916 4.320 -0.009 0.000 0.291 324 A C -1.777 175.900 177.584 0.155 0.000 1.055 324 A CA -0.381 51.797 52.037 0.235 0.000 0.651 324 A CB 0.217 19.371 19.000 0.257 0.000 1.296 324 A HN 0.340 nan 8.150 nan 0.000 0.431 328 C N -0.755 118.662 119.300 0.195 0.000 3.171 328 C HA 0.747 5.202 4.460 -0.009 0.000 0.336 328 C C -0.395 174.716 174.990 0.200 0.000 1.198 328 C CA -0.428 58.729 59.018 0.232 0.000 1.319 328 C CB 1.010 28.806 27.740 0.094 0.000 1.682 328 C HN 1.229 nan 8.230 nan 0.000 0.497 329 E N 0.485 120.705 120.200 0.032 0.000 2.459 329 E HA 0.331 4.676 4.350 -0.009 0.000 0.264 329 E C -0.378 176.128 176.600 -0.157 0.000 1.055 329 E CA 0.271 56.510 56.400 -0.268 0.000 0.957 329 E CB 1.065 30.600 29.700 -0.275 0.000 0.952 329 E HN 0.623 nan 8.360 nan 0.000 0.448 330 V N 2.168 121.963 119.914 -0.197 0.000 2.962 330 V HA 0.220 4.335 4.120 -0.009 0.000 0.313 330 V C -0.897 175.146 176.094 -0.086 0.000 1.099 330 V CA -0.855 61.362 62.300 -0.138 0.000 0.971 330 V CB 2.112 33.788 31.823 -0.245 0.000 1.028 330 V HN 0.573 nan 8.190 nan 0.000 0.430 331 K N 3.353 123.739 120.400 -0.023 0.000 2.316 331 K HA 0.470 4.785 4.320 -0.009 0.000 0.289 331 K C -0.120 176.497 176.600 0.028 0.000 1.070 331 K CA -0.014 56.270 56.287 -0.005 0.000 0.928 331 K CB 0.512 33.019 32.500 0.011 0.000 1.039 331 K HN 0.960 nan 8.250 nan 0.000 0.480 332 T N 1.683 116.233 114.554 -0.006 0.000 2.927 332 T HA 0.723 5.067 4.350 -0.009 0.000 0.286 332 T C -0.462 174.208 174.700 -0.049 0.000 1.040 332 T CA -1.025 61.065 62.100 -0.016 0.000 1.010 332 T CB 1.579 70.410 68.868 -0.062 0.000 1.177 332 T HN 0.822 nan 8.240 nan 0.000 0.546 333 R N -0.603 119.834 120.500 -0.105 0.000 2.752 333 R HA 0.560 4.895 4.340 -0.009 0.000 0.277 333 R C -2.057 174.131 176.300 -0.187 0.000 1.024 333 R CA -1.080 54.973 56.100 -0.079 0.000 0.866 333 R CB 0.429 30.729 30.300 -0.000 0.000 1.278 333 R HN 0.476 nan 8.270 nan 0.000 0.473 334 F N 0.805 120.767 119.950 0.020 0.000 2.388 334 F HA 0.386 4.908 4.527 -0.009 0.000 0.358 334 F C -0.070 175.733 175.800 0.004 0.000 1.122 334 F CA -0.354 57.654 58.000 0.014 0.000 1.056 334 F CB 1.919 40.927 39.000 0.014 0.000 1.155 334 F HN 0.526 nan 8.300 nan 0.000 0.461 335 E N 3.947 124.249 120.200 0.171 0.000 2.145 335 E HA 0.206 4.551 4.350 -0.009 0.000 0.262 335 E C -0.434 176.226 176.600 0.100 0.000 0.883 335 E CA -0.268 56.190 56.400 0.097 0.000 0.748 335 E CB 0.550 30.270 29.700 0.033 0.000 1.140 335 E HN 0.566 nan 8.360 nan 0.000 0.417 336 E N 2.804 123.052 120.200 0.080 0.000 2.476 336 E HA -0.263 4.082 4.350 -0.009 0.000 0.251 336 E C 0.516 177.156 176.600 0.065 0.000 1.130 336 E CA 1.062 57.493 56.400 0.051 0.000 0.736 336 E CB -1.681 28.037 29.700 0.030 0.000 1.298 336 E HN 1.081 nan 8.360 nan 0.000 0.400 337 G N 0.110 108.973 108.800 0.105 0.000 2.159 337 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.256 337 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.256 337 G C -0.003 175.057 174.900 0.266 0.000 0.977 337 G CA 0.776 45.928 45.100 0.086 0.000 0.652 337 G HN 0.372 nan 8.290 nan 0.000 0.531 338 E N -0.310 120.080 120.200 0.316 0.000 2.187 338 E HA 0.669 5.014 4.350 -0.009 0.000 0.268 338 E C -0.232 176.437 176.600 0.115 0.000 0.896 338 E CA -1.039 55.495 56.400 0.224 0.000 0.766 338 E CB 1.133 30.883 29.700 0.083 0.000 1.142 338 E HN 0.365 nan 8.360 nan 0.000 0.408 339 L N 6.384 127.548 121.223 -0.098 0.000 2.325 339 L HA 0.404 4.739 4.340 -0.009 0.000 0.284 339 L C -0.756 176.011 176.870 -0.172 0.000 1.089 339 L CA -0.204 54.360 54.840 -0.460 0.000 0.836 339 L CB 0.471 42.206 42.059 -0.540 0.000 1.184 339 L HN 0.499 nan 8.230 nan 0.000 0.444 340 V N 2.760 122.581 119.914 -0.155 0.000 3.113 340 V HA 0.726 4.841 4.120 -0.009 0.000 0.316 340 V C -0.973 175.103 176.094 -0.030 0.000 1.125 340 V CA -0.808 61.417 62.300 -0.125 0.000 1.026 340 V CB 1.673 33.400 31.823 -0.160 0.000 1.080 340 V HN 0.669 nan 8.190 nan 0.000 0.444 341 Y N -0.602 119.667 120.300 -0.051 0.000 2.562 341 Y HA 0.942 5.487 4.550 -0.008 0.000 0.343 341 Y C -0.302 175.584 175.900 -0.023 0.000 1.025 341 Y CA -0.948 57.127 58.100 -0.042 0.000 1.082 341 Y CB 0.875 39.316 38.460 -0.031 0.000 1.264 341 Y HN 0.849 nan 8.280 nan 0.000 0.478 342 D N 0.000 120.501 120.400 0.168 0.000 6.856 342 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 342 D CA 0.000 54.055 54.000 0.092 0.000 0.868 342 D CB 0.000 40.860 40.800 0.100 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683