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 2vg3_1_C DATA FIRST_RESID 13 DATA SEQUENCE FPQLPPAPDD YPTFPDTSTW PVVFPELPAA PYGGPCRPPQ HTSKAAAPRI DATA SEQUENCE PADRLPNHVA IVMDGNGRWA TQRGLARTEG HKMGEAVVID IACGAIELGI DATA SEQUENCE KWLSLYAFST ENWKRSPEEV RFLMGFNRDV VRRRRDTLKK LGVRIRWVGS DATA SEQUENCE RPRLWRSVIN ELAVAEEMTK SNDVITINYC VNYGGRTEIT EATREIAREV DATA SEQUENCE AAGRLNPERI TESTIARHLQ RPDIPDVDLF LRTSGEQRSS NFMLWQAAYA DATA SEQUENCE EYIFQDKLWP DYDRRDLWAA CEEYASRTRR FGSA 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.792 175.800 -0.013 0.000 0.967 13 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 13 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 14 P HA 0.232 nan 4.420 nan 0.000 0.241 14 P C -0.452 176.875 177.300 0.046 0.000 1.783 14 P CA 0.224 63.340 63.100 0.027 0.000 1.052 14 P CB 0.250 31.945 31.700 -0.008 0.000 1.594 15 Q N 0.187 120.031 119.800 0.074 0.000 2.312 15 Q HA 0.348 4.688 4.340 -0.000 0.000 0.236 15 Q C 0.312 176.323 176.000 0.017 0.000 0.965 15 Q CA -0.310 55.508 55.803 0.025 0.000 0.894 15 Q CB 0.589 29.321 28.738 -0.010 0.000 1.225 15 Q HN 0.223 nan 8.270 nan 0.000 0.478 16 L N 3.803 125.024 121.223 -0.004 0.000 2.416 16 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 16 L C -1.797 175.052 176.870 -0.035 0.000 1.161 16 L CA -1.863 52.969 54.840 -0.014 0.000 0.845 16 L CB 0.140 42.192 42.059 -0.012 0.000 1.119 16 L HN 0.478 nan 8.230 nan 0.000 0.464 17 P HA 0.156 nan 4.420 nan 0.000 0.270 17 P C -2.481 174.784 177.300 -0.058 0.000 1.223 17 P CA -1.097 61.972 63.100 -0.051 0.000 0.785 17 P CB -0.514 31.158 31.700 -0.047 0.000 0.923 18 P HA 0.032 nan 4.420 nan 0.000 0.267 18 P C -0.265 177.008 177.300 -0.045 0.000 1.195 18 P CA 0.290 63.367 63.100 -0.038 0.000 0.773 18 P CB 0.084 31.766 31.700 -0.030 0.000 0.837 19 A N 4.074 126.879 122.820 -0.025 0.000 2.371 19 A HA 0.453 4.773 4.320 -0.000 0.000 0.257 19 A C -2.017 175.565 177.584 -0.005 0.000 1.089 19 A CA -1.181 50.820 52.037 -0.060 0.000 0.794 19 A CB -1.193 17.811 19.000 0.006 0.000 1.029 19 A HN 0.417 nan 8.150 nan 0.000 0.488 20 P HA 0.044 nan 4.420 nan 0.000 0.265 20 P C 0.324 177.681 177.300 0.094 0.000 1.193 20 P CA 0.229 63.358 63.100 0.048 0.000 0.765 20 P CB 0.536 32.278 31.700 0.070 0.000 0.823 21 D N 2.072 122.511 120.400 0.065 0.000 2.191 21 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 21 D C 0.558 176.902 176.300 0.074 0.000 1.003 21 D CA 1.839 55.877 54.000 0.063 0.000 0.867 21 D CB -0.183 40.642 40.800 0.040 0.000 0.926 21 D HN 0.345 nan 8.370 nan 0.000 0.450 22 D N -1.619 118.828 120.400 0.078 0.000 2.355 22 D HA -0.011 4.629 4.640 -0.000 0.000 0.218 22 D C -0.136 176.211 176.300 0.078 0.000 1.004 22 D CA 0.049 54.085 54.000 0.060 0.000 0.880 22 D CB -0.252 40.574 40.800 0.043 0.000 0.911 22 D HN 0.334 nan 8.370 nan 0.000 0.528 23 Y N 1.452 121.754 120.300 0.002 0.000 2.610 23 Y HA 0.137 4.687 4.550 -0.000 0.000 0.332 23 Y C -1.998 173.898 175.900 -0.008 0.000 1.201 23 Y CA -2.266 55.834 58.100 0.001 0.000 1.465 23 Y CB 0.324 38.792 38.460 0.012 0.000 1.283 23 Y HN -0.080 nan 8.280 nan 0.000 0.563 24 P HA 0.038 nan 4.420 nan 0.000 0.267 24 P C -0.690 176.524 177.300 -0.144 0.000 1.200 24 P CA 0.091 62.996 63.100 -0.325 0.000 0.772 24 P CB 0.490 31.916 31.700 -0.457 0.000 0.855 25 T N -0.622 113.881 114.554 -0.085 0.000 2.937 25 T HA 0.792 5.142 4.350 -0.000 0.000 0.283 25 T C -1.049 173.666 174.700 0.026 0.000 1.012 25 T CA -0.679 61.413 62.100 -0.012 0.000 0.997 25 T CB 0.977 69.818 68.868 -0.045 0.000 1.136 25 T HN 0.298 nan 8.240 nan 0.000 0.551 26 F N 1.041 120.912 119.950 -0.132 0.000 2.690 26 F HA 0.541 5.068 4.527 -0.000 0.000 0.311 26 F C -2.965 172.793 175.800 -0.069 0.000 1.111 26 F CA -1.634 56.297 58.000 -0.114 0.000 1.003 26 F CB 2.090 41.020 39.000 -0.117 0.000 1.283 26 F HN 0.519 nan 8.300 nan 0.000 0.442 27 P HA 0.223 nan 4.420 nan 0.000 0.292 27 P C -1.622 175.355 177.300 -0.539 0.000 1.283 27 P CA -0.161 62.227 63.100 -1.185 0.000 0.835 27 P CB 1.796 32.839 31.700 -1.094 0.000 1.017 28 D N 1.859 121.997 120.400 -0.436 0.000 2.428 28 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 28 D C 0.833 177.032 176.300 -0.170 0.000 1.123 28 D CA -0.234 53.630 54.000 -0.225 0.000 0.869 28 D CB 0.200 40.910 40.800 -0.150 0.000 1.032 28 D HN 0.216 nan 8.370 nan 0.000 0.506 29 T N -0.063 114.418 114.554 -0.121 0.000 3.324 29 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 29 T C 1.473 176.181 174.700 0.012 0.000 1.059 29 T CA 0.242 62.318 62.100 -0.040 0.000 0.951 29 T CB -0.427 68.430 68.868 -0.020 0.000 1.030 29 T HN 0.205 nan 8.240 nan 0.000 0.576 30 S N 0.825 116.522 115.700 -0.006 0.000 2.515 30 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 30 S C 1.029 175.657 174.600 0.047 0.000 0.987 30 S CA 0.336 58.546 58.200 0.016 0.000 0.936 30 S CB -0.652 62.546 63.200 -0.003 0.000 0.766 30 S HN 0.859 nan 8.310 nan 0.000 0.528 31 T N -2.648 111.942 114.554 0.061 0.000 2.896 31 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 31 T C -1.805 173.005 174.700 0.184 0.000 1.108 31 T CA -0.940 61.222 62.100 0.103 0.000 1.004 31 T CB 1.437 70.338 68.868 0.055 0.000 1.159 31 T HN 0.469 nan 8.240 nan 0.000 0.499 32 W N 3.109 124.436 121.300 0.046 0.000 2.739 32 W HA 0.633 5.293 4.660 -0.000 0.000 0.331 32 W C -2.473 174.099 176.519 0.087 0.000 1.049 32 W CA -1.796 55.592 57.345 0.072 0.000 1.234 32 W CB 0.970 30.481 29.460 0.086 0.000 1.404 32 W HN 0.779 nan 8.180 nan 0.000 0.477 33 P HA 0.172 nan 4.420 nan 0.000 0.272 33 P C -0.923 176.185 177.300 -0.320 0.000 1.230 33 P CA -0.410 62.054 63.100 -1.060 0.000 0.788 33 P CB 0.530 31.700 31.700 -0.884 0.000 0.949 34 V N 2.145 121.965 119.914 -0.157 0.000 2.479 34 V HA -0.002 4.118 4.120 -0.000 0.000 0.281 34 V C 0.430 176.563 176.094 0.065 0.000 1.031 34 V CA -0.334 61.951 62.300 -0.025 0.000 1.038 34 V CB 0.801 32.590 31.823 -0.057 0.000 0.981 34 V HN 0.253 nan 8.190 nan 0.000 0.478 35 V N 6.974 126.918 119.914 0.050 0.000 2.415 35 V HA 0.096 4.216 4.120 -0.000 0.000 0.267 35 V C 0.103 176.329 176.094 0.219 0.000 1.042 35 V CA -0.096 62.263 62.300 0.099 0.000 1.000 35 V CB 0.041 31.886 31.823 0.036 0.000 1.015 35 V HN 0.659 nan 8.190 nan 0.000 0.478 36 F N 9.460 129.504 119.950 0.157 0.000 2.504 36 F HA 0.382 4.909 4.527 -0.000 0.000 0.369 36 F C -1.156 174.687 175.800 0.071 0.000 1.082 36 F CA -1.975 56.128 58.000 0.172 0.000 1.216 36 F CB 0.621 39.619 39.000 -0.002 0.000 1.108 36 F HN 0.385 nan 8.300 nan 0.000 0.554 37 P HA 0.053 nan 4.420 nan 0.000 0.274 37 P C -0.946 176.255 177.300 -0.165 0.000 1.231 37 P CA -0.442 62.519 63.100 -0.232 0.000 0.790 37 P CB 0.768 32.290 31.700 -0.297 0.000 0.951 38 E N 1.087 121.239 120.200 -0.080 0.000 2.413 38 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 38 E C -0.626 175.911 176.600 -0.106 0.000 1.015 38 E CA -0.187 56.188 56.400 -0.043 0.000 0.916 38 E CB 0.246 29.924 29.700 -0.037 0.000 0.947 38 E HN 0.352 nan 8.360 nan 0.000 0.440 39 L N 5.347 126.539 121.223 -0.051 0.000 2.346 39 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 39 L C -1.979 174.877 176.870 -0.025 0.000 1.007 39 L CA -2.308 52.484 54.840 -0.080 0.000 0.818 39 L CB 1.401 43.481 42.059 0.034 0.000 1.284 39 L HN 0.537 nan 8.230 nan 0.000 0.424 40 P HA 0.143 nan 4.420 nan 0.000 0.269 40 P C 0.110 177.452 177.300 0.070 0.000 1.215 40 P CA -0.270 62.854 63.100 0.040 0.000 0.780 40 P CB 0.940 32.694 31.700 0.089 0.000 0.898 41 A N 2.635 125.476 122.820 0.034 0.000 1.855 41 A HA 0.319 4.639 4.320 -0.000 0.000 0.213 41 A C 1.120 178.717 177.584 0.021 0.000 1.195 41 A CA 1.132 53.178 52.037 0.014 0.000 0.610 41 A CB -1.406 17.578 19.000 -0.027 0.000 0.837 41 A HN 0.832 nan 8.150 nan 0.000 0.444 42 A N -0.581 122.249 122.820 0.017 0.000 2.360 42 A HA -0.010 4.310 4.320 -0.000 0.000 0.289 42 A C -1.821 175.756 177.584 -0.012 0.000 1.437 42 A CA 0.534 52.578 52.037 0.012 0.000 0.734 42 A CB -2.212 16.807 19.000 0.032 0.000 1.145 42 A HN 0.520 nan 8.150 nan 0.000 0.374 43 P HA 0.617 nan 4.420 nan 0.000 0.285 43 P C -0.533 176.751 177.300 -0.027 0.000 1.285 43 P CA -0.654 62.379 63.100 -0.113 0.000 0.854 43 P CB 0.578 32.084 31.700 -0.323 0.000 1.180 44 Y N -0.179 120.126 120.300 0.007 0.000 2.402 44 Y HA 0.498 5.048 4.550 -0.000 0.000 0.333 44 Y C 1.443 177.345 175.900 0.005 0.000 1.076 44 Y CA 1.737 59.840 58.100 0.005 0.000 1.299 44 Y CB 0.518 38.979 38.460 0.003 0.000 1.197 44 Y HN 0.683 nan 8.280 nan 0.000 0.517 45 G N 0.964 109.843 108.800 0.131 0.000 2.578 45 G HA2 0.468 4.428 3.960 -0.000 0.000 0.302 45 G HA3 0.468 4.428 3.960 -0.000 0.000 0.302 45 G C -0.154 174.784 174.900 0.063 0.000 1.243 45 G CA -0.123 45.029 45.100 0.086 0.000 0.843 45 G HN 0.789 nan 8.290 nan 0.000 0.486 46 G N -0.478 108.344 108.800 0.037 0.000 2.477 46 G HA2 0.619 4.579 3.960 -0.000 0.000 0.197 46 G HA3 0.619 4.579 3.960 -0.000 0.000 0.197 46 G C -1.891 173.017 174.900 0.013 0.000 1.860 46 G CA 0.097 45.211 45.100 0.023 0.000 0.714 46 G HN 0.732 nan 8.290 nan 0.000 0.782 47 P HA 0.367 nan 4.420 nan 0.000 0.271 47 P C -0.472 176.846 177.300 0.029 0.000 1.216 47 P CA -0.233 62.874 63.100 0.011 0.000 0.776 47 P CB 1.084 32.785 31.700 0.002 0.000 0.881 48 C N 2.940 122.268 119.300 0.047 0.000 2.605 48 C HA 0.228 4.688 4.460 -0.000 0.000 0.404 48 C C 1.341 176.396 174.990 0.108 0.000 1.284 48 C CA -0.503 58.569 59.018 0.090 0.000 2.199 48 C CB -0.460 27.352 27.740 0.119 0.000 2.647 48 C HN 0.591 nan 8.230 nan 0.000 0.604 49 R N 3.902 124.477 120.500 0.126 0.000 2.449 49 R HA 0.146 4.486 4.340 -0.000 0.000 0.296 49 R C -2.082 174.352 176.300 0.224 0.000 1.047 49 R CA -0.715 55.434 56.100 0.082 0.000 1.018 49 R CB 0.476 30.697 30.300 -0.131 0.000 0.962 49 R HN 0.526 nan 8.270 nan 0.000 0.428 50 P HA 0.054 nan 4.420 nan 0.000 0.268 50 P C -2.564 174.932 177.300 0.327 0.000 1.208 50 P CA -1.129 62.116 63.100 0.241 0.000 0.777 50 P CB -0.049 31.759 31.700 0.180 0.000 0.875 51 P HA -0.010 nan 4.420 nan 0.000 0.266 51 P C 0.068 177.518 177.300 0.249 0.000 1.195 51 P CA 0.261 63.464 63.100 0.172 0.000 0.768 51 P CB 0.426 32.046 31.700 -0.133 0.000 0.838 52 Q N 2.291 122.271 119.800 0.300 0.000 2.432 52 Q HA -0.024 4.316 4.340 -0.000 0.000 0.264 52 Q C 0.283 176.428 176.000 0.242 0.000 1.035 52 Q CA -0.175 55.791 55.803 0.271 0.000 0.908 52 Q CB 0.282 29.175 28.738 0.258 0.000 1.280 52 Q HN 0.542 nan 8.270 nan 0.000 0.455 53 H N 2.061 121.226 119.070 0.159 0.000 2.852 53 H HA -0.026 4.530 4.556 -0.000 0.000 0.362 53 H C 0.458 175.826 175.328 0.066 0.000 1.122 53 H CA 0.912 57.016 56.048 0.093 0.000 1.419 53 H CB 1.106 30.881 29.762 0.022 0.000 1.401 53 H HN 0.859 nan 8.280 nan 0.000 0.609 54 T N 2.156 116.288 114.554 -0.703 0.000 2.685 54 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 54 T C 2.086 176.636 174.700 -0.251 0.000 1.034 54 T CA 2.166 63.981 62.100 -0.475 0.000 1.149 54 T CB -0.329 68.204 68.868 -0.560 0.000 0.860 54 T HN 0.717 nan 8.240 nan 0.000 0.449 55 S N 0.553 116.141 115.700 -0.187 0.000 2.522 55 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 55 S C 0.929 175.596 174.600 0.111 0.000 0.986 55 S CA 0.504 58.742 58.200 0.063 0.000 0.929 55 S CB -0.326 63.005 63.200 0.219 0.000 0.769 55 S HN 0.596 nan 8.310 nan 0.000 0.529 56 K N -0.312 120.169 120.400 0.134 0.000 3.446 56 K HA -0.148 4.172 4.320 -0.000 0.000 0.312 56 K C 0.354 177.068 176.600 0.190 0.000 1.329 56 K CA 0.479 56.853 56.287 0.147 0.000 0.935 56 K CB -2.684 29.871 32.500 0.090 0.000 1.281 56 K HN 0.655 nan 8.250 nan 0.000 0.457 57 A N 1.003 123.980 122.820 0.261 0.000 2.466 57 A HA 0.539 4.859 4.320 -0.000 0.000 0.238 57 A C 0.564 178.354 177.584 0.344 0.000 1.074 57 A CA 0.557 52.769 52.037 0.292 0.000 0.774 57 A CB 0.386 19.600 19.000 0.356 0.000 1.015 57 A HN 0.450 nan 8.150 nan 0.000 0.498 58 A N 0.952 123.871 122.820 0.165 0.000 2.325 58 A HA 0.704 5.024 4.320 -0.000 0.000 0.333 58 A C 0.570 177.846 177.584 -0.513 0.000 1.155 58 A CA -0.025 51.981 52.037 -0.052 0.000 0.814 58 A CB 0.516 19.478 19.000 -0.063 0.000 1.206 58 A HN 2.250 nan 8.150 nan 0.000 0.482 59 A N 3.366 125.632 122.820 -0.924 0.000 2.511 59 A HA 0.524 4.844 4.320 -0.000 0.000 0.242 59 A C -1.916 175.243 177.584 -0.709 0.000 1.069 59 A CA -0.753 50.396 52.037 -1.481 0.000 0.763 59 A CB -0.630 17.770 19.000 -1.001 0.000 1.001 59 A HN 0.658 nan 8.150 nan 0.000 0.498 60 P HA 0.162 nan 4.420 nan 0.000 0.274 60 P C -0.721 176.486 177.300 -0.154 0.000 1.231 60 P CA -0.286 62.663 63.100 -0.251 0.000 0.790 60 P CB 0.514 32.130 31.700 -0.140 0.000 0.951 61 R N 2.318 122.780 120.500 -0.062 0.000 2.878 61 R HA 0.311 4.651 4.340 -0.000 0.000 0.239 61 R C 0.038 176.426 176.300 0.147 0.000 1.515 61 R CA -0.132 55.997 56.100 0.048 0.000 1.210 61 R CB -0.699 29.587 30.300 -0.023 0.000 1.209 61 R HN 0.486 nan 8.270 nan 0.000 0.610 62 I N 4.913 125.558 120.570 0.124 0.000 2.331 62 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 62 I C -1.786 174.374 176.117 0.073 0.000 0.998 62 I CA -2.563 58.800 61.300 0.105 0.000 1.267 62 I CB 1.537 39.580 38.000 0.070 0.000 1.386 62 I HN 0.174 nan 8.210 nan 0.000 0.476 63 P HA 0.053 nan 4.420 nan 0.000 0.272 63 P C 0.434 177.645 177.300 -0.149 0.000 1.223 63 P CA -0.165 62.805 63.100 -0.217 0.000 0.784 63 P CB 1.102 32.712 31.700 -0.149 0.000 0.923 64 A N 3.190 125.874 122.820 -0.227 0.000 1.917 64 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 64 A C 1.667 179.230 177.584 -0.034 0.000 1.182 64 A CA 2.318 54.288 52.037 -0.111 0.000 0.633 64 A CB -1.469 17.453 19.000 -0.129 0.000 0.819 64 A HN 0.672 nan 8.150 nan 0.000 0.448 65 D N -1.573 118.802 120.400 -0.042 0.000 2.348 65 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 65 D C 1.480 177.814 176.300 0.058 0.000 0.970 65 D CA 0.650 54.655 54.000 0.007 0.000 0.889 65 D CB -0.282 40.511 40.800 -0.012 0.000 0.912 65 D HN 0.378 nan 8.370 nan 0.000 0.524 66 R N -0.616 119.927 120.500 0.071 0.000 2.476 66 R HA 0.252 4.592 4.340 -0.000 0.000 0.276 66 R C -0.005 176.456 176.300 0.269 0.000 0.941 66 R CA -0.548 55.631 56.100 0.132 0.000 1.088 66 R CB 0.446 30.790 30.300 0.072 0.000 1.216 66 R HN 0.179 nan 8.270 nan 0.000 0.533 67 L N 3.247 124.583 121.223 0.188 0.000 2.350 67 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 67 L C -2.227 174.689 176.870 0.077 0.000 1.099 67 L CA -2.033 52.892 54.840 0.142 0.000 0.808 67 L CB 0.897 42.993 42.059 0.062 0.000 1.149 67 L HN -0.114 nan 8.230 nan 0.000 0.442 68 P HA 0.110 nan 4.420 nan 0.000 0.276 68 P C -0.410 176.842 177.300 -0.080 0.000 1.243 68 P CA -0.043 62.817 63.100 -0.399 0.000 0.768 68 P CB 0.711 31.960 31.700 -0.753 0.000 0.856 69 N N 2.626 121.335 118.700 0.014 0.000 2.142 69 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 69 N C 0.136 175.779 175.510 0.222 0.000 1.023 69 N CA 1.231 54.353 53.050 0.120 0.000 0.852 69 N CB -0.142 38.414 38.487 0.116 0.000 0.998 69 N HN 0.627 nan 8.380 nan 0.000 0.424 70 H N -0.622 118.460 119.070 0.020 0.000 2.823 70 H HA 0.457 5.013 4.556 -0.000 0.000 0.332 70 H C -1.505 173.802 175.328 -0.034 0.000 0.980 70 H CA -0.978 55.099 56.048 0.048 0.000 1.286 70 H CB 1.016 30.744 29.762 -0.056 0.000 1.541 70 H HN -0.182 nan 8.280 nan 0.000 0.521 71 V N 4.160 124.194 119.914 0.200 0.000 2.435 71 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 71 V C 0.023 176.123 176.094 0.009 0.000 1.030 71 V CA -0.574 61.731 62.300 0.008 0.000 0.881 71 V CB 1.146 32.995 31.823 0.043 0.000 0.983 71 V HN 0.869 nan 8.190 nan 0.000 0.445 72 A N 6.449 129.150 122.820 -0.199 0.000 2.318 72 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 72 A C -0.708 176.722 177.584 -0.257 0.000 1.170 72 A CA -0.496 51.406 52.037 -0.226 0.000 0.810 72 A CB 0.596 19.285 19.000 -0.519 0.000 1.198 72 A HN 0.774 nan 8.150 nan 0.000 0.484 73 I N 2.912 123.417 120.570 -0.108 0.000 2.418 73 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 73 I C -0.757 175.149 176.117 -0.352 0.000 1.008 73 I CA -0.881 60.284 61.300 -0.225 0.000 1.104 73 I CB 2.089 39.988 38.000 -0.168 0.000 1.264 73 I HN 0.278 nan 8.210 nan 0.000 0.438 74 V N 7.096 126.800 119.914 -0.350 0.000 2.334 74 V HA 0.293 4.413 4.120 -0.000 0.000 0.267 74 V C 0.397 176.264 176.094 -0.378 0.000 1.040 74 V CA -0.345 61.762 62.300 -0.322 0.000 0.866 74 V CB 0.744 32.548 31.823 -0.033 0.000 1.019 74 V HN 0.664 nan 8.190 nan 0.000 0.468 75 M N 4.704 123.919 119.600 -0.642 0.000 2.188 75 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 75 M C -0.440 175.563 176.300 -0.496 0.000 1.342 75 M CA 0.479 55.201 55.300 -0.963 0.000 1.117 75 M CB 0.458 31.998 32.600 -1.768 0.000 1.670 75 M HN 0.527 nan 8.290 nan 0.000 0.466 76 D N 0.999 121.275 120.400 -0.207 0.000 2.661 76 D HA 0.600 5.240 4.640 -0.000 0.000 0.228 76 D C 0.283 176.640 176.300 0.095 0.000 1.210 76 D CA 0.580 54.551 54.000 -0.049 0.000 0.826 76 D CB 1.994 42.779 40.800 -0.026 0.000 1.542 76 D HN 0.708 nan 8.370 nan 0.000 0.447 77 G N 2.211 111.065 108.800 0.091 0.000 2.184 77 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 77 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 77 G C 0.957 175.955 174.900 0.164 0.000 0.995 77 G CA 0.281 45.464 45.100 0.138 0.000 0.651 77 G HN 0.450 nan 8.290 nan 0.000 0.511 78 N N 1.008 119.784 118.700 0.128 0.000 2.120 78 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 78 N C 2.351 177.875 175.510 0.023 0.000 1.024 78 N CA 2.029 55.123 53.050 0.074 0.000 0.852 78 N CB -0.726 37.786 38.487 0.042 0.000 1.003 78 N HN 0.578 nan 8.380 nan 0.000 0.424 79 G N 0.815 109.597 108.800 -0.030 0.000 2.404 79 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 79 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 79 G C 1.716 176.623 174.900 0.012 0.000 1.174 79 G CA 0.380 45.445 45.100 -0.058 0.000 0.780 79 G HN 0.255 nan 8.290 nan 0.000 0.537 80 R N -1.115 119.416 120.500 0.051 0.000 2.105 80 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 80 R C 2.228 178.581 176.300 0.088 0.000 1.135 80 R CA 1.383 57.516 56.100 0.055 0.000 0.967 80 R CB -0.403 29.936 30.300 0.065 0.000 0.861 80 R HN 0.565 nan 8.270 nan 0.000 0.442 81 W N 0.987 122.266 121.300 -0.034 0.000 2.355 81 W HA -0.209 4.451 4.660 -0.000 0.000 0.309 81 W C 2.224 178.706 176.519 -0.062 0.000 1.206 81 W CA 1.922 59.248 57.345 -0.031 0.000 1.284 81 W CB -0.270 29.183 29.460 -0.010 0.000 1.145 81 W HN 0.108 nan 8.180 nan 0.000 0.502 82 A N -0.426 122.523 122.820 0.215 0.000 1.902 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 82 A C 1.879 179.381 177.584 -0.136 0.000 1.181 82 A CA 2.453 54.502 52.037 0.020 0.000 0.623 82 A CB -1.410 17.604 19.000 0.024 0.000 0.818 82 A HN 0.307 nan 8.150 nan 0.000 0.443 83 T N 0.136 114.633 114.554 -0.095 0.000 2.788 83 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 83 T C 1.964 176.583 174.700 -0.135 0.000 1.044 83 T CA 1.665 63.704 62.100 -0.101 0.000 1.139 83 T CB -0.297 68.532 68.868 -0.065 0.000 0.867 83 T HN 0.624 nan 8.240 nan 0.000 0.454 84 Q N 0.456 120.151 119.800 -0.174 0.000 2.234 84 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 84 Q C 1.698 177.554 176.000 -0.240 0.000 0.980 84 Q CA 1.124 56.806 55.803 -0.203 0.000 0.869 84 Q CB -0.070 28.515 28.738 -0.255 0.000 0.912 84 Q HN 0.429 nan 8.270 nan 0.000 0.436 85 R N -1.104 119.215 120.500 -0.302 0.000 2.546 85 R HA 0.195 4.535 4.340 -0.000 0.000 0.320 85 R C 0.617 176.800 176.300 -0.195 0.000 1.021 85 R CA 0.361 56.289 56.100 -0.287 0.000 1.088 85 R CB 0.875 30.912 30.300 -0.438 0.000 1.278 85 R HN 0.228 nan 8.270 nan 0.000 0.557 86 G N 1.534 110.241 108.800 -0.155 0.000 2.258 86 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.274 86 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.274 86 G C 0.052 174.885 174.900 -0.111 0.000 1.021 86 G CA 0.319 45.351 45.100 -0.114 0.000 0.798 86 G HN 0.204 nan 8.290 nan 0.000 0.507 87 L N -0.323 120.824 121.223 -0.128 0.000 2.375 87 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 87 L C 1.155 177.959 176.870 -0.111 0.000 1.058 87 L CA -0.733 54.039 54.840 -0.113 0.000 0.803 87 L CB 1.411 43.407 42.059 -0.106 0.000 1.212 87 L HN 0.257 nan 8.230 nan 0.000 0.451 88 A N 1.182 123.929 122.820 -0.123 0.000 2.462 88 A HA 0.133 4.453 4.320 -0.000 0.000 0.243 88 A C 1.276 178.742 177.584 -0.195 0.000 1.076 88 A CA -0.049 51.898 52.037 -0.151 0.000 0.773 88 A CB 0.138 19.037 19.000 -0.169 0.000 1.010 88 A HN 0.923 nan 8.150 nan 0.000 0.493 89 R N 0.539 120.912 120.500 -0.212 0.000 2.134 89 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 89 R C 2.329 178.335 176.300 -0.491 0.000 1.143 89 R CA 2.746 58.666 56.100 -0.299 0.000 0.957 89 R CB -0.689 29.474 30.300 -0.228 0.000 0.867 89 R HN 1.012 nan 8.270 nan 0.000 0.441 90 T N -0.991 113.253 114.554 -0.517 0.000 2.737 90 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 90 T C 1.489 175.826 174.700 -0.605 0.000 1.040 90 T CA 1.368 62.965 62.100 -0.838 0.000 1.142 90 T CB -0.268 67.959 68.868 -1.069 0.000 0.861 90 T HN 0.244 nan 8.240 nan 0.000 0.456 91 E N 1.440 121.403 120.200 -0.394 0.000 2.106 91 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 91 E C 2.559 179.059 176.600 -0.168 0.000 0.984 91 E CA 1.215 57.454 56.400 -0.268 0.000 0.806 91 E CB -1.102 28.517 29.700 -0.135 0.000 0.750 91 E HN 0.714 nan 8.360 nan 0.000 0.458 92 G N 1.174 109.899 108.800 -0.125 0.000 2.408 92 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 92 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 92 G C 1.370 176.156 174.900 -0.190 0.000 1.150 92 G CA 0.609 45.640 45.100 -0.115 0.000 0.776 92 G HN 0.280 nan 8.290 nan 0.000 0.542 93 H N 0.836 119.829 119.070 -0.129 0.000 2.353 93 H HA 0.019 4.575 4.556 -0.000 0.000 0.300 93 H C 2.553 177.798 175.328 -0.139 0.000 1.090 93 H CA 1.316 57.310 56.048 -0.090 0.000 1.327 93 H CB -0.134 29.591 29.762 -0.061 0.000 1.383 93 H HN 0.363 nan 8.280 nan 0.000 0.508 94 K N -0.125 120.174 120.400 -0.167 0.000 2.057 94 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 94 K C 2.135 178.825 176.600 0.151 0.000 1.049 94 K CA 1.094 57.320 56.287 -0.101 0.000 0.931 94 K CB 0.048 32.153 32.500 -0.659 0.000 0.714 94 K HN 0.095 nan 8.250 nan 0.000 0.440 95 M N -0.130 119.415 119.600 -0.092 0.000 2.358 95 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 95 M C 2.188 178.476 176.300 -0.020 0.000 1.064 95 M CA 1.231 56.456 55.300 -0.126 0.000 1.093 95 M CB -1.081 31.185 32.600 -0.557 0.000 1.401 95 M HN 0.273 nan 8.290 nan 0.000 0.440 96 G N -0.344 108.532 108.800 0.127 0.000 2.534 96 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 96 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 96 G C 1.503 176.689 174.900 0.477 0.000 1.128 96 G CA 0.494 45.798 45.100 0.341 0.000 0.784 96 G HN 0.568 nan 8.290 nan 0.000 0.542 97 E N 0.654 121.160 120.200 0.511 0.000 2.031 97 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 97 E C 2.764 179.585 176.600 0.368 0.000 0.994 97 E CA 0.979 57.670 56.400 0.486 0.000 0.800 97 E CB -0.227 29.811 29.700 0.563 0.000 0.752 97 E HN 0.297 nan 8.360 nan 0.000 0.447 98 A N 0.671 123.686 122.820 0.324 0.000 1.940 98 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 98 A C 2.382 180.138 177.584 0.287 0.000 1.176 98 A CA 1.563 53.783 52.037 0.305 0.000 0.631 98 A CB -0.628 18.435 19.000 0.105 0.000 0.814 98 A HN 0.243 nan 8.150 nan 0.000 0.446 99 V N -0.529 119.457 119.914 0.120 0.000 2.427 99 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 99 V C 2.530 178.721 176.094 0.162 0.000 1.051 99 V CA 1.772 64.032 62.300 -0.066 0.000 1.048 99 V CB -0.853 30.580 31.823 -0.650 0.000 0.666 99 V HN 0.368 nan 8.190 nan 0.000 0.456 100 V N 0.160 120.314 119.914 0.400 0.000 2.255 100 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 100 V C 2.340 178.606 176.094 0.288 0.000 1.051 100 V CA 2.046 64.616 62.300 0.450 0.000 1.018 100 V CB -0.529 31.551 31.823 0.428 0.000 0.641 100 V HN 0.392 nan 8.190 nan 0.000 0.445 101 I N 0.290 121.013 120.570 0.255 0.000 2.315 101 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 101 I C 2.370 178.578 176.117 0.152 0.000 1.117 101 I CA 1.898 63.276 61.300 0.131 0.000 1.404 101 I CB -1.335 36.689 38.000 0.040 0.000 1.071 101 I HN 0.416 nan 8.210 nan 0.000 0.419 102 D N 1.239 121.844 120.400 0.341 0.000 2.123 102 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 102 D C 2.031 178.417 176.300 0.142 0.000 0.992 102 D CA 1.285 55.474 54.000 0.316 0.000 0.833 102 D CB 0.061 41.039 40.800 0.297 0.000 0.954 102 D HN 0.158 nan 8.370 nan 0.000 0.455 103 I N 0.597 121.254 120.570 0.145 0.000 2.353 103 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 103 I C 2.343 178.545 176.117 0.141 0.000 1.119 103 I CA 0.891 62.275 61.300 0.140 0.000 1.417 103 I CB -0.737 37.423 38.000 0.267 0.000 1.078 103 I HN 0.043 nan 8.210 nan 0.000 0.421 104 A N -0.366 122.538 122.820 0.140 0.000 1.873 104 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 104 A C 2.510 180.151 177.584 0.096 0.000 1.193 104 A CA 2.255 54.352 52.037 0.100 0.000 0.629 104 A CB -1.494 17.539 19.000 0.054 0.000 0.826 104 A HN 0.520 nan 8.150 nan 0.000 0.447 105 C N -1.103 118.255 119.300 0.098 0.000 2.413 105 C HA -0.026 4.434 4.460 -0.000 0.000 0.276 105 C C 3.031 178.131 174.990 0.183 0.000 1.236 105 C CA 0.719 59.815 59.018 0.131 0.000 1.735 105 C CB -1.766 26.059 27.740 0.142 0.000 2.031 105 C HN 0.728 nan 8.230 nan 0.000 0.474 106 G N 0.247 109.143 108.800 0.160 0.000 2.422 106 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 106 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 106 G C 1.874 177.008 174.900 0.390 0.000 1.146 106 G CA 1.113 46.366 45.100 0.256 0.000 0.769 106 G HN 0.640 nan 8.290 nan 0.000 0.547 107 A N 0.854 123.815 122.820 0.234 0.000 1.883 107 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 107 A C 2.413 180.103 177.584 0.177 0.000 1.186 107 A CA 1.443 53.605 52.037 0.209 0.000 0.624 107 A CB -0.383 18.706 19.000 0.147 0.000 0.822 107 A HN 0.390 nan 8.150 nan 0.000 0.444 108 I N -0.717 119.941 120.570 0.146 0.000 2.179 108 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 108 I C 2.554 178.742 176.117 0.118 0.000 1.088 108 I CA 1.665 63.027 61.300 0.104 0.000 1.357 108 I CB -0.546 37.503 38.000 0.082 0.000 1.051 108 I HN 0.435 nan 8.210 nan 0.000 0.409 109 E N 0.568 120.876 120.200 0.179 0.000 2.070 109 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 109 E C 2.124 178.771 176.600 0.079 0.000 1.004 109 E CA 1.414 57.907 56.400 0.156 0.000 0.805 109 E CB -0.186 29.685 29.700 0.285 0.000 0.744 109 E HN 0.285 nan 8.360 nan 0.000 0.451 110 L N -0.682 120.623 121.223 0.137 0.000 2.217 110 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 110 L C 1.330 178.226 176.870 0.042 0.000 1.107 110 L CA 1.882 56.736 54.840 0.024 0.000 0.783 110 L CB 0.128 42.261 42.059 0.123 0.000 0.919 110 L HN 0.294 nan 8.230 nan 0.000 0.442 111 G N -0.838 108.004 108.800 0.071 0.000 2.138 111 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.193 111 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.193 111 G C 0.237 175.169 174.900 0.054 0.000 0.998 111 G CA -0.010 45.119 45.100 0.048 0.000 0.668 111 G HN 0.269 nan 8.290 nan 0.000 0.516 112 I N 0.637 121.254 120.570 0.078 0.000 2.556 112 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 112 I C 1.448 177.599 176.117 0.055 0.000 1.114 112 I CA -0.161 61.189 61.300 0.083 0.000 1.418 112 I CB 0.916 38.982 38.000 0.110 0.000 1.394 112 I HN -0.109 nan 8.210 nan 0.000 0.552 113 K N 4.428 124.870 120.400 0.071 0.000 2.348 113 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 113 K C -0.725 175.747 176.600 -0.212 0.000 1.052 113 K CA 0.550 56.817 56.287 -0.033 0.000 1.004 113 K CB 0.287 32.819 32.500 0.053 0.000 0.873 113 K HN 0.470 nan 8.250 nan 0.000 0.523 114 W N 0.551 121.829 121.300 -0.037 0.000 2.883 114 W HA 0.456 5.116 4.660 -0.000 0.000 0.335 114 W C -1.107 175.413 176.519 0.001 0.000 1.083 114 W CA -0.767 56.507 57.345 -0.118 0.000 1.233 114 W CB 1.245 30.491 29.460 -0.357 0.000 1.412 114 W HN -0.262 nan 8.180 nan 0.000 0.490 115 L N 3.334 124.683 121.223 0.211 0.000 2.491 115 L HA 0.610 4.950 4.340 -0.000 0.000 0.267 115 L C -0.773 176.224 176.870 0.212 0.000 0.971 115 L CA -0.237 54.733 54.840 0.216 0.000 0.857 115 L CB 1.598 43.740 42.059 0.139 0.000 1.226 115 L HN 0.230 nan 8.230 nan 0.000 0.408 116 S N 5.733 121.587 115.700 0.256 0.000 2.462 116 S HA 0.773 5.243 4.470 -0.000 0.000 0.294 116 S C -0.606 174.125 174.600 0.218 0.000 1.144 116 S CA -0.484 57.848 58.200 0.220 0.000 1.088 116 S CB 1.067 64.362 63.200 0.157 0.000 1.009 116 S HN 0.514 nan 8.310 nan 0.000 0.484 117 L N 3.018 124.336 121.223 0.158 0.000 2.356 117 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 117 L C -0.782 175.955 176.870 -0.223 0.000 0.996 117 L CA -0.658 54.150 54.840 -0.053 0.000 0.822 117 L CB 1.492 43.503 42.059 -0.080 0.000 1.256 117 L HN 0.736 nan 8.230 nan 0.000 0.413 118 Y N 2.680 122.513 120.300 -0.777 0.000 2.636 118 Y HA 0.163 4.713 4.550 -0.000 0.000 0.334 118 Y C 1.228 176.769 175.900 -0.598 0.000 1.286 118 Y CA -0.723 56.780 58.100 -0.995 0.000 1.688 118 Y CB 1.037 38.595 38.460 -1.504 0.000 1.662 118 Y HN 0.874 nan 8.280 nan 0.000 0.465 119 A N 4.677 127.308 122.820 -0.315 0.000 1.929 119 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 119 A C -0.222 177.260 177.584 -0.169 0.000 1.176 119 A CA 1.006 52.836 52.037 -0.346 0.000 0.628 119 A CB 0.094 18.717 19.000 -0.629 0.000 0.816 119 A HN 0.632 nan 8.150 nan 0.000 0.444 120 F N -1.207 118.564 119.950 -0.299 0.000 2.639 120 F HA 0.470 4.997 4.527 -0.000 0.000 0.326 120 F C -0.298 175.351 175.800 -0.251 0.000 1.150 120 F CA -0.496 57.305 58.000 -0.333 0.000 1.057 120 F CB 1.284 40.115 39.000 -0.283 0.000 1.300 120 F HN -0.044 nan 8.300 nan 0.000 0.486 121 S N 2.006 117.242 115.700 -0.774 0.000 2.654 121 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 121 S C 1.160 175.636 174.600 -0.206 0.000 1.180 121 S CA 0.189 58.157 58.200 -0.387 0.000 1.021 121 S CB 1.469 64.305 63.200 -0.608 0.000 1.018 121 S HN 0.854 nan 8.310 nan 0.000 0.532 122 T N 0.966 115.607 114.554 0.145 0.000 2.929 122 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 122 T C 0.967 175.814 174.700 0.244 0.000 1.085 122 T CA 1.308 63.593 62.100 0.309 0.000 1.125 122 T CB -0.439 68.600 68.868 0.285 0.000 0.874 122 T HN 0.640 nan 8.240 nan 0.000 0.494 123 E N 1.577 121.797 120.200 0.035 0.000 2.371 123 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 123 E C 1.808 178.330 176.600 -0.129 0.000 1.012 123 E CA 0.320 56.721 56.400 0.002 0.000 0.860 123 E CB -0.537 29.154 29.700 -0.016 0.000 0.811 123 E HN 0.706 nan 8.360 nan 0.000 0.502 124 N N -0.409 118.020 118.700 -0.451 0.000 2.520 124 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 124 N C 0.637 175.895 175.510 -0.420 0.000 1.068 124 N CA 0.222 52.852 53.050 -0.699 0.000 0.911 124 N CB -0.107 37.413 38.487 -1.612 0.000 0.961 124 N HN 0.281 nan 8.380 nan 0.000 0.446 125 W N 1.390 122.676 121.300 -0.023 0.000 2.468 125 W HA -0.048 4.612 4.660 -0.000 0.000 0.262 125 W C 1.782 178.337 176.519 0.061 0.000 1.241 125 W CA 0.262 57.679 57.345 0.120 0.000 1.232 125 W CB 0.068 29.613 29.460 0.142 0.000 1.124 125 W HN -0.021 nan 8.180 nan 0.000 0.597 126 K N 0.099 120.606 120.400 0.177 0.000 2.432 126 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 126 K C 0.941 177.582 176.600 0.069 0.000 1.038 126 K CA 0.367 56.720 56.287 0.110 0.000 0.986 126 K CB 0.014 32.550 32.500 0.061 0.000 0.782 126 K HN 0.079 nan 8.250 nan 0.000 0.485 127 R N 0.909 121.434 120.500 0.042 0.000 2.738 127 R HA 0.083 4.423 4.340 -0.000 0.000 0.275 127 R C 0.401 176.750 176.300 0.081 0.000 1.121 127 R CA -0.126 55.995 56.100 0.034 0.000 1.207 127 R CB 0.395 30.692 30.300 -0.006 0.000 1.141 127 R HN 0.067 nan 8.270 nan 0.000 0.571 128 S N 0.896 116.638 115.700 0.069 0.000 2.568 128 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 128 S C -1.676 172.994 174.600 0.118 0.000 1.338 128 S CA -1.173 57.077 58.200 0.083 0.000 1.045 128 S CB 0.741 63.978 63.200 0.061 0.000 0.873 128 S HN 0.399 nan 8.310 nan 0.000 0.516 129 P HA -0.104 nan 4.420 nan 0.000 0.216 129 P C 1.016 178.413 177.300 0.162 0.000 1.150 129 P CA 1.284 64.486 63.100 0.170 0.000 0.837 129 P CB -0.012 31.781 31.700 0.154 0.000 0.786 130 E N 0.113 120.390 120.200 0.128 0.000 2.038 130 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 130 E C 2.171 178.858 176.600 0.144 0.000 1.000 130 E CA 1.291 57.766 56.400 0.126 0.000 0.803 130 E CB -0.810 28.939 29.700 0.082 0.000 0.750 130 E HN 0.418 nan 8.360 nan 0.000 0.448 131 E N 0.224 120.496 120.200 0.120 0.000 2.106 131 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 131 E C 1.953 178.644 176.600 0.152 0.000 0.984 131 E CA 0.953 57.438 56.400 0.142 0.000 0.806 131 E CB 0.169 29.934 29.700 0.109 0.000 0.750 131 E HN 0.077 nan 8.360 nan 0.000 0.458 132 V N 1.085 121.067 119.914 0.114 0.000 2.358 132 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 132 V C 2.582 178.616 176.094 -0.100 0.000 1.047 132 V CA 2.043 64.366 62.300 0.037 0.000 1.035 132 V CB -0.556 31.332 31.823 0.109 0.000 0.658 132 V HN 0.267 nan 8.190 nan 0.000 0.452 133 R N -0.794 119.740 120.500 0.057 0.000 2.081 133 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 133 R C 2.280 178.576 176.300 -0.007 0.000 1.131 133 R CA 2.109 58.257 56.100 0.080 0.000 0.960 133 R CB -0.413 30.058 30.300 0.286 0.000 0.856 133 R HN 0.500 nan 8.270 nan 0.000 0.436 134 F N 1.171 121.108 119.950 -0.022 0.000 2.069 134 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 134 F C 1.816 177.578 175.800 -0.064 0.000 1.113 134 F CA 1.580 59.575 58.000 -0.009 0.000 1.214 134 F CB -0.310 38.694 39.000 0.007 0.000 0.978 134 F HN -0.015 nan 8.300 nan 0.000 0.474 135 L N -0.506 120.651 121.223 -0.110 0.000 2.083 135 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 135 L C 2.558 179.160 176.870 -0.446 0.000 1.083 135 L CA 0.910 55.617 54.840 -0.220 0.000 0.752 135 L CB -0.584 41.434 42.059 -0.068 0.000 0.899 135 L HN 0.251 nan 8.230 nan 0.000 0.433 136 M N -0.563 118.585 119.600 -0.753 0.000 2.077 136 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 136 M C 2.428 178.305 176.300 -0.706 0.000 1.070 136 M CA 2.003 56.648 55.300 -1.093 0.000 1.125 136 M CB -1.689 29.560 32.600 -2.252 0.000 1.339 136 M HN 0.303 nan 8.290 nan 0.000 0.409 137 G N -0.830 107.632 108.800 -0.564 0.000 2.422 137 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 137 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 137 G C 1.443 176.257 174.900 -0.144 0.000 1.146 137 G CA 0.399 45.425 45.100 -0.124 0.000 0.769 137 G HN 0.335 nan 8.290 nan 0.000 0.547 138 F N 2.014 121.673 119.950 -0.485 0.000 2.113 138 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 138 F C 2.470 178.151 175.800 -0.197 0.000 1.103 138 F CA 1.447 59.193 58.000 -0.424 0.000 1.248 138 F CB -0.283 38.279 39.000 -0.730 0.000 0.999 138 F HN 0.064 nan 8.300 nan 0.000 0.475 139 N N 0.446 119.025 118.700 -0.203 0.000 2.120 139 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 139 N C 2.190 177.592 175.510 -0.179 0.000 1.024 139 N CA 1.317 54.274 53.050 -0.154 0.000 0.852 139 N CB -0.509 37.955 38.487 -0.038 0.000 1.003 139 N HN 0.342 nan 8.380 nan 0.000 0.424 140 R N 1.231 121.636 120.500 -0.159 0.000 2.094 140 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 140 R C 1.045 177.260 176.300 -0.142 0.000 1.137 140 R CA 1.854 57.888 56.100 -0.109 0.000 0.943 140 R CB -0.102 30.187 30.300 -0.018 0.000 0.850 140 R HN 0.120 nan 8.270 nan 0.000 0.433 141 D N -0.138 120.162 120.400 -0.167 0.000 2.117 141 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 141 D C 2.021 178.174 176.300 -0.245 0.000 0.982 141 D CA 1.094 54.994 54.000 -0.167 0.000 0.828 141 D CB -0.166 40.565 40.800 -0.116 0.000 0.967 141 D HN 0.111 nan 8.370 nan 0.000 0.464 142 V N 0.797 120.483 119.914 -0.380 0.000 2.343 142 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 142 V C 2.655 178.572 176.094 -0.296 0.000 1.051 142 V CA 1.078 63.151 62.300 -0.378 0.000 1.036 142 V CB -0.432 31.104 31.823 -0.479 0.000 0.654 142 V HN 0.054 nan 8.190 nan 0.000 0.451 143 V N -0.173 119.556 119.914 -0.308 0.000 2.295 143 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 143 V C 2.554 178.518 176.094 -0.217 0.000 1.049 143 V CA 2.367 64.483 62.300 -0.308 0.000 1.024 143 V CB -0.796 30.843 31.823 -0.307 0.000 0.648 143 V HN 0.469 nan 8.190 nan 0.000 0.447 144 R N 0.258 120.653 120.500 -0.176 0.000 2.091 144 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 144 R C 2.554 178.772 176.300 -0.136 0.000 1.136 144 R CA 1.986 58.005 56.100 -0.134 0.000 0.959 144 R CB -0.283 29.954 30.300 -0.105 0.000 0.856 144 R HN 0.504 nan 8.270 nan 0.000 0.437 145 R N -0.334 120.074 120.500 -0.155 0.000 2.193 145 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 145 R C 1.061 177.268 176.300 -0.155 0.000 1.055 145 R CA 0.843 56.857 56.100 -0.144 0.000 0.995 145 R CB 0.201 30.408 30.300 -0.156 0.000 0.893 145 R HN 0.077 nan 8.270 nan 0.000 0.459 146 R N 0.656 121.045 120.500 -0.186 0.000 2.335 146 R HA 0.080 4.420 4.340 -0.000 0.000 0.210 146 R C 2.033 178.194 176.300 -0.231 0.000 0.892 146 R CA 0.452 56.421 56.100 -0.218 0.000 1.048 146 R CB -0.054 30.115 30.300 -0.217 0.000 1.067 146 R HN 0.394 nan 8.270 nan 0.000 0.524 147 R N 0.763 121.145 120.500 -0.196 0.000 2.120 147 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 147 R C 0.662 176.866 176.300 -0.161 0.000 1.123 147 R CA 1.492 57.486 56.100 -0.177 0.000 0.975 147 R CB -0.289 29.922 30.300 -0.149 0.000 0.866 147 R HN -0.042 nan 8.270 nan 0.000 0.446 148 D N 0.871 121.182 120.400 -0.150 0.000 2.097 148 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 148 D C 1.775 177.973 176.300 -0.170 0.000 0.989 148 D CA 1.928 55.850 54.000 -0.130 0.000 0.827 148 D CB -0.398 40.341 40.800 -0.102 0.000 0.966 148 D HN 0.256 nan 8.370 nan 0.000 0.456 149 T N 1.645 116.045 114.554 -0.256 0.000 2.684 149 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 149 T C 2.272 176.754 174.700 -0.363 0.000 1.036 149 T CA 0.677 62.525 62.100 -0.420 0.000 1.148 149 T CB -0.378 67.996 68.868 -0.823 0.000 0.863 149 T HN 0.112 nan 8.240 nan 0.000 0.436 150 L N 0.674 121.710 121.223 -0.310 0.000 2.079 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 150 L C 2.694 179.472 176.870 -0.154 0.000 1.081 150 L CA 1.446 56.151 54.840 -0.225 0.000 0.752 150 L CB -0.510 41.434 42.059 -0.192 0.000 0.896 150 L HN 0.232 nan 8.230 nan 0.000 0.433 151 K N 0.650 120.967 120.400 -0.137 0.000 2.026 151 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 151 K C 2.136 178.689 176.600 -0.078 0.000 1.048 151 K CA 1.332 57.562 56.287 -0.096 0.000 0.929 151 K CB 0.057 32.507 32.500 -0.084 0.000 0.713 151 K HN 0.202 nan 8.250 nan 0.000 0.439 152 K N 0.520 120.870 120.400 -0.083 0.000 2.152 152 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 152 K C 1.922 178.505 176.600 -0.029 0.000 1.048 152 K CA 1.184 57.442 56.287 -0.047 0.000 0.933 152 K CB -0.116 32.362 32.500 -0.036 0.000 0.721 152 K HN 0.267 nan 8.250 nan 0.000 0.447 153 L N -0.140 121.050 121.223 -0.054 0.000 2.599 153 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 153 L C 1.120 177.972 176.870 -0.031 0.000 1.141 153 L CA 0.427 55.251 54.840 -0.027 0.000 0.877 153 L CB -0.253 41.776 42.059 -0.051 0.000 1.009 153 L HN 0.441 nan 8.230 nan 0.000 0.447 154 G N 0.285 109.057 108.800 -0.046 0.000 2.143 154 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 154 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 154 G C 0.209 175.064 174.900 -0.074 0.000 0.991 154 G CA 0.053 45.123 45.100 -0.051 0.000 0.689 154 G HN 0.116 nan 8.290 nan 0.000 0.522 155 V N 0.844 120.708 119.914 -0.082 0.000 2.555 155 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 155 V C 1.090 177.121 176.094 -0.105 0.000 1.044 155 V CA -0.060 62.182 62.300 -0.098 0.000 1.026 155 V CB 1.390 33.156 31.823 -0.095 0.000 0.981 155 V HN 0.466 nan 8.190 nan 0.000 0.480 156 R N 5.104 125.525 120.500 -0.130 0.000 2.229 156 R HA 0.625 4.965 4.340 -0.000 0.000 0.332 156 R C -0.911 175.328 176.300 -0.103 0.000 0.989 156 R CA -0.395 55.632 56.100 -0.121 0.000 0.842 156 R CB 0.832 31.036 30.300 -0.160 0.000 1.119 156 R HN 0.790 nan 8.270 nan 0.000 0.456 157 I N 4.658 125.192 120.570 -0.061 0.000 2.646 157 I HA 0.579 4.749 4.170 -0.000 0.000 0.299 157 I C -1.088 175.045 176.117 0.027 0.000 1.036 157 I CA -0.873 60.416 61.300 -0.020 0.000 1.074 157 I CB 1.172 39.145 38.000 -0.046 0.000 1.258 157 I HN 0.765 nan 8.210 nan 0.000 0.430 158 R N 4.688 125.246 120.500 0.098 0.000 2.712 158 R HA 0.167 4.507 4.340 -0.000 0.000 0.272 158 R C -2.210 174.259 176.300 0.282 0.000 1.032 158 R CA -0.766 55.431 56.100 0.162 0.000 0.874 158 R CB 0.299 30.677 30.300 0.130 0.000 1.256 158 R HN 0.689 nan 8.270 nan 0.000 0.468 159 W N 2.508 123.884 121.300 0.127 0.000 2.216 159 W HA 0.477 5.137 4.660 -0.000 0.000 0.326 159 W C -1.067 175.559 176.519 0.178 0.000 1.319 159 W CA -0.174 57.277 57.345 0.176 0.000 1.213 159 W CB 0.691 30.239 29.460 0.147 0.000 1.171 159 W HN 0.312 nan 8.180 nan 0.000 0.557 160 V N 7.357 127.115 119.914 -0.260 0.000 2.531 160 V HA 0.954 5.074 4.120 -0.000 0.000 0.301 160 V C 0.389 176.162 176.094 -0.534 0.000 1.034 160 V CA -0.175 61.849 62.300 -0.460 0.000 0.865 160 V CB 0.692 32.472 31.823 -0.072 0.000 0.995 160 V HN 0.977 nan 8.190 nan 0.000 0.424 161 G N 2.439 110.768 108.800 -0.786 0.000 2.317 161 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 161 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 161 G C -1.269 173.550 174.900 -0.135 0.000 1.287 161 G CA -0.070 44.936 45.100 -0.156 0.000 0.850 161 G HN 0.759 nan 8.290 nan 0.000 0.515 162 S N -1.150 114.719 115.700 0.281 0.000 2.508 162 S HA 0.476 4.946 4.470 -0.000 0.000 0.284 162 S C 1.388 176.299 174.600 0.518 0.000 1.192 162 S CA -0.088 58.283 58.200 0.284 0.000 1.070 162 S CB 1.576 64.899 63.200 0.205 0.000 1.004 162 S HN 0.794 nan 8.310 nan 0.000 0.493 163 R N 3.134 123.896 120.500 0.437 0.000 2.062 163 R HA 0.112 4.452 4.340 -0.000 0.000 0.229 163 R C -1.565 174.876 176.300 0.237 0.000 1.128 163 R CA 0.360 56.698 56.100 0.397 0.000 0.960 163 R CB -1.259 29.228 30.300 0.312 0.000 0.855 163 R HN 0.456 nan 8.270 nan 0.000 0.432 164 P HA -0.006 nan 4.420 nan 0.000 0.262 164 P C -0.599 176.745 177.300 0.074 0.000 1.182 164 P CA 0.793 63.946 63.100 0.088 0.000 0.761 164 P CB 0.567 32.297 31.700 0.051 0.000 0.795 165 R N -1.316 119.190 120.500 0.009 0.000 3.789 165 R HA -0.224 4.116 4.340 -0.000 0.000 0.414 165 R C 0.448 176.876 176.300 0.214 0.000 0.593 165 R CA 0.726 56.774 56.100 -0.087 0.000 1.562 165 R CB -1.987 27.985 30.300 -0.547 0.000 2.091 165 R HN 0.323 nan 8.270 nan 0.000 0.382 166 L N 2.026 123.450 121.223 0.335 0.000 2.453 166 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 166 L C 0.060 177.123 176.870 0.322 0.000 1.182 166 L CA 0.052 55.113 54.840 0.369 0.000 0.858 166 L CB 0.124 42.329 42.059 0.242 0.000 1.120 166 L HN 0.027 nan 8.230 nan 0.000 0.474 167 W N 5.735 127.051 121.300 0.027 0.000 2.295 167 W HA 0.112 4.772 4.660 -0.000 0.000 0.335 167 W C 1.577 178.037 176.519 -0.099 0.000 1.351 167 W CA -0.203 57.124 57.345 -0.031 0.000 1.273 167 W CB -0.168 29.262 29.460 -0.050 0.000 1.214 167 W HN 0.658 nan 8.180 nan 0.000 0.563 168 R N 1.450 122.000 120.500 0.083 0.000 2.127 168 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 168 R C 2.350 178.635 176.300 -0.026 0.000 1.134 168 R CA 1.825 57.915 56.100 -0.017 0.000 0.975 168 R CB -0.382 29.894 30.300 -0.039 0.000 0.865 168 R HN 0.587 nan 8.270 nan 0.000 0.447 169 S N 0.179 115.898 115.700 0.031 0.000 2.382 169 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 169 S C 2.100 176.696 174.600 -0.007 0.000 1.027 169 S CA 1.338 59.552 58.200 0.023 0.000 0.991 169 S CB -0.514 62.734 63.200 0.080 0.000 0.823 169 S HN 0.063 nan 8.310 nan 0.000 0.469 170 V N 2.153 122.069 119.914 0.003 0.000 2.307 170 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 170 V C 2.460 178.424 176.094 -0.216 0.000 1.045 170 V CA 1.703 63.945 62.300 -0.096 0.000 1.024 170 V CB -0.776 30.974 31.823 -0.123 0.000 0.651 170 V HN 0.466 nan 8.190 nan 0.000 0.449 171 I N 0.792 121.164 120.570 -0.329 0.000 2.208 171 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 171 I C 2.282 178.260 176.117 -0.232 0.000 1.097 171 I CA 1.664 62.664 61.300 -0.501 0.000 1.363 171 I CB -0.511 37.141 38.000 -0.581 0.000 1.051 171 I HN 0.362 nan 8.210 nan 0.000 0.413 172 N N 0.443 119.056 118.700 -0.144 0.000 2.142 172 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 172 N C 1.759 177.228 175.510 -0.069 0.000 1.023 172 N CA 0.957 53.959 53.050 -0.081 0.000 0.852 172 N CB -0.252 38.199 38.487 -0.060 0.000 0.998 172 N HN 0.288 nan 8.380 nan 0.000 0.424 173 E N 0.629 120.781 120.200 -0.080 0.000 2.106 173 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 173 E C 2.098 178.650 176.600 -0.080 0.000 0.984 173 E CA 0.454 56.806 56.400 -0.080 0.000 0.806 173 E CB -0.284 29.360 29.700 -0.094 0.000 0.750 173 E HN 0.390 nan 8.360 nan 0.000 0.458 174 L N 0.456 121.633 121.223 -0.076 0.000 2.093 174 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 174 L C 2.492 179.376 176.870 0.024 0.000 1.085 174 L CA 0.972 55.800 54.840 -0.021 0.000 0.755 174 L CB -0.419 41.673 42.059 0.056 0.000 0.904 174 L HN 0.050 nan 8.230 nan 0.000 0.435 175 A N -0.448 122.383 122.820 0.017 0.000 1.933 175 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 175 A C 2.314 179.905 177.584 0.012 0.000 1.175 175 A CA 1.696 53.756 52.037 0.039 0.000 0.628 175 A CB -0.717 18.300 19.000 0.029 0.000 0.814 175 A HN 0.196 nan 8.150 nan 0.000 0.444 176 V N -0.200 119.705 119.914 -0.015 0.000 2.307 176 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 176 V C 3.070 179.145 176.094 -0.032 0.000 1.045 176 V CA 1.902 64.187 62.300 -0.025 0.000 1.024 176 V CB -1.272 30.527 31.823 -0.039 0.000 0.651 176 V HN 0.606 nan 8.190 nan 0.000 0.449 177 A N -0.420 122.373 122.820 -0.044 0.000 1.940 177 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 177 A C 2.286 179.850 177.584 -0.033 0.000 1.176 177 A CA 2.168 54.171 52.037 -0.057 0.000 0.631 177 A CB -0.543 18.404 19.000 -0.088 0.000 0.814 177 A HN 0.654 nan 8.150 nan 0.000 0.446 178 E N -0.537 119.662 120.200 -0.001 0.000 2.051 178 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 178 E C 2.004 178.607 176.600 0.004 0.000 0.991 178 E CA 1.529 57.940 56.400 0.017 0.000 0.799 178 E CB -0.138 29.599 29.700 0.061 0.000 0.748 178 E HN 0.593 nan 8.360 nan 0.000 0.449 179 E N 0.341 120.543 120.200 0.003 0.000 2.110 179 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 179 E C 2.011 178.602 176.600 -0.014 0.000 0.988 179 E CA 1.437 57.836 56.400 -0.002 0.000 0.804 179 E CB -0.138 29.561 29.700 -0.000 0.000 0.745 179 E HN 0.318 nan 8.360 nan 0.000 0.458 180 M N -0.446 119.139 119.600 -0.024 0.000 2.213 180 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 180 M C 1.555 177.833 176.300 -0.037 0.000 1.062 180 M CA 1.917 57.197 55.300 -0.033 0.000 1.105 180 M CB 0.005 32.578 32.600 -0.045 0.000 1.385 180 M HN 0.222 nan 8.290 nan 0.000 0.417 181 T N -2.934 111.596 114.554 -0.039 0.000 3.129 181 T HA 0.168 4.518 4.350 -0.000 0.000 0.267 181 T C 1.194 175.868 174.700 -0.044 0.000 1.018 181 T CA -0.461 61.610 62.100 -0.048 0.000 0.903 181 T CB -0.199 68.632 68.868 -0.062 0.000 1.067 181 T HN 0.444 nan 8.240 nan 0.000 0.549 182 K N 1.917 122.300 120.400 -0.029 0.000 2.280 182 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 182 K C 1.824 178.407 176.600 -0.029 0.000 1.047 182 K CA 1.589 57.862 56.287 -0.024 0.000 0.942 182 K CB -0.303 32.192 32.500 -0.009 0.000 0.739 182 K HN 0.437 nan 8.250 nan 0.000 0.457 183 S N -0.464 115.218 115.700 -0.031 0.000 2.568 183 S HA 0.183 4.653 4.470 -0.000 0.000 0.232 183 S C -0.156 174.421 174.600 -0.039 0.000 0.975 183 S CA -0.907 57.275 58.200 -0.030 0.000 0.949 183 S CB -0.164 63.024 63.200 -0.020 0.000 0.829 183 S HN 0.122 nan 8.310 nan 0.000 0.479 184 N N 3.346 122.013 118.700 -0.054 0.000 2.513 184 N HA 0.347 5.087 4.740 -0.000 0.000 0.274 184 N C -0.030 175.427 175.510 -0.089 0.000 1.189 184 N CA 0.087 53.098 53.050 -0.065 0.000 0.975 184 N CB 1.166 39.609 38.487 -0.074 0.000 1.157 184 N HN 0.539 nan 8.380 nan 0.000 0.465 185 D N -1.401 118.946 120.400 -0.088 0.000 2.567 185 D HA 0.041 4.681 4.640 -0.000 0.000 0.268 185 D C 0.654 176.888 176.300 -0.111 0.000 1.448 185 D CA -0.082 53.852 54.000 -0.110 0.000 0.811 185 D CB -0.612 40.143 40.800 -0.074 0.000 1.192 185 D HN 0.157 nan 8.370 nan 0.000 0.488 186 V N 0.722 120.579 119.914 -0.094 0.000 2.307 186 V HA 0.121 4.241 4.120 -0.000 0.000 0.245 186 V C 1.341 177.368 176.094 -0.112 0.000 1.045 186 V CA 1.341 63.595 62.300 -0.077 0.000 1.024 186 V CB -0.158 31.637 31.823 -0.047 0.000 0.651 186 V HN 0.449 nan 8.190 nan 0.000 0.449 187 I N -1.741 118.734 120.570 -0.159 0.000 2.842 187 I HA 0.335 4.505 4.170 -0.000 0.000 0.297 187 I C -1.051 174.878 176.117 -0.312 0.000 1.380 187 I CA -0.242 60.926 61.300 -0.221 0.000 1.018 187 I CB 2.477 40.410 38.000 -0.112 0.000 1.311 187 I HN -0.028 nan 8.210 nan 0.000 0.439 188 T N 7.201 121.441 114.554 -0.523 0.000 2.794 188 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 188 T C -0.365 174.175 174.700 -0.267 0.000 0.987 188 T CA -0.244 61.531 62.100 -0.543 0.000 0.993 188 T CB 0.917 69.094 68.868 -1.151 0.000 0.939 188 T HN 0.261 nan 8.240 nan 0.000 0.449 189 I N 3.885 124.392 120.570 -0.104 0.000 2.362 189 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 189 I C -0.122 176.060 176.117 0.108 0.000 0.994 189 I CA -0.968 60.355 61.300 0.039 0.000 1.158 189 I CB 1.191 39.237 38.000 0.076 0.000 1.315 189 I HN 0.468 nan 8.210 nan 0.000 0.451 190 N N 6.250 125.043 118.700 0.156 0.000 2.406 190 N HA 0.097 4.837 4.740 -0.000 0.000 0.251 190 N C -0.926 174.713 175.510 0.214 0.000 1.069 190 N CA -0.235 52.918 53.050 0.171 0.000 0.947 190 N CB 0.906 39.470 38.487 0.127 0.000 1.111 190 N HN 0.468 nan 8.380 nan 0.000 0.497 191 Y N 2.417 122.793 120.300 0.127 0.000 2.595 191 Y HA 0.183 4.733 4.550 -0.000 0.000 0.347 191 Y C -0.125 175.915 175.900 0.232 0.000 1.025 191 Y CA -0.880 57.313 58.100 0.155 0.000 1.295 191 Y CB 0.290 38.834 38.460 0.140 0.000 1.147 191 Y HN 0.451 nan 8.280 nan 0.000 0.515 192 C N 6.197 125.510 119.300 0.022 0.000 2.349 192 C HA 0.575 5.035 4.460 -0.000 0.000 0.348 192 C C -0.209 174.921 174.990 0.233 0.000 1.223 192 C CA -1.067 58.051 59.018 0.167 0.000 1.746 192 C CB -1.410 26.412 27.740 0.137 0.000 2.360 192 C HN 0.553 nan 8.230 nan 0.000 0.533 193 V N 3.909 124.109 119.914 0.476 0.000 2.531 193 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 193 V C 0.243 176.724 176.094 0.644 0.000 1.034 193 V CA -0.499 62.090 62.300 0.483 0.000 0.865 193 V CB 1.525 33.584 31.823 0.393 0.000 0.995 193 V HN 0.869 nan 8.190 nan 0.000 0.424 194 N N 2.441 121.493 118.700 0.588 0.000 2.740 194 N HA -0.267 4.473 4.740 -0.000 0.000 0.248 194 N C -0.820 175.009 175.510 0.532 0.000 1.062 194 N CA 0.730 54.149 53.050 0.615 0.000 0.704 194 N CB -1.108 37.751 38.487 0.619 0.000 0.968 194 N HN 0.852 nan 8.380 nan 0.000 0.547 195 Y N -0.191 120.361 120.300 0.421 0.000 2.308 195 Y HA 0.600 5.150 4.550 -0.000 0.000 0.329 195 Y C 0.779 176.908 175.900 0.383 0.000 1.111 195 Y CA 0.184 58.499 58.100 0.359 0.000 1.179 195 Y CB 1.260 39.938 38.460 0.364 0.000 1.201 195 Y HN 0.186 nan 8.280 nan 0.000 0.483 196 G N 2.984 111.472 108.800 -0.520 0.000 2.741 196 G HA2 0.412 4.372 3.960 -0.000 0.000 0.293 196 G HA3 0.412 4.372 3.960 -0.000 0.000 0.293 196 G C 0.371 174.958 174.900 -0.523 0.000 1.457 196 G CA -0.263 44.691 45.100 -0.245 0.000 1.098 196 G HN 1.033 nan 8.290 nan 0.000 0.536 197 G N 1.462 110.170 108.800 -0.154 0.000 2.459 197 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 197 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 197 G C 1.676 176.569 174.900 -0.012 0.000 1.183 197 G CA 0.754 45.851 45.100 -0.005 0.000 0.776 197 G HN 0.618 nan 8.290 nan 0.000 0.552 198 R N -0.282 120.233 120.500 0.025 0.000 2.091 198 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 198 R C 2.859 179.147 176.300 -0.019 0.000 1.136 198 R CA 1.792 57.908 56.100 0.025 0.000 0.959 198 R CB -0.658 29.667 30.300 0.042 0.000 0.856 198 R HN 0.328 nan 8.270 nan 0.000 0.437 199 T N 0.556 115.077 114.554 -0.055 0.000 2.821 199 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 199 T C 1.683 176.326 174.700 -0.097 0.000 1.046 199 T CA 1.567 63.631 62.100 -0.060 0.000 1.139 199 T CB -0.111 68.729 68.868 -0.046 0.000 0.871 199 T HN 0.487 nan 8.240 nan 0.000 0.454 200 E N 0.865 120.963 120.200 -0.171 0.000 2.106 200 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 200 E C 2.108 178.637 176.600 -0.118 0.000 0.984 200 E CA 0.857 57.160 56.400 -0.163 0.000 0.806 200 E CB -0.324 29.242 29.700 -0.223 0.000 0.750 200 E HN 0.480 nan 8.360 nan 0.000 0.458 201 I N 1.183 121.699 120.570 -0.090 0.000 2.226 201 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 201 I C 2.376 178.444 176.117 -0.082 0.000 1.100 201 I CA 1.492 62.733 61.300 -0.098 0.000 1.374 201 I CB -0.266 37.732 38.000 -0.003 0.000 1.057 201 I HN 0.178 nan 8.210 nan 0.000 0.413 202 T N -0.314 114.209 114.554 -0.051 0.000 2.746 202 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 202 T C 1.802 176.473 174.700 -0.048 0.000 1.039 202 T CA 1.563 63.640 62.100 -0.039 0.000 1.142 202 T CB -0.204 68.653 68.868 -0.019 0.000 0.866 202 T HN 0.268 nan 8.240 nan 0.000 0.444 203 E N 1.635 121.804 120.200 -0.053 0.000 2.106 203 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 203 E C 2.211 178.778 176.600 -0.055 0.000 0.984 203 E CA 1.307 57.681 56.400 -0.044 0.000 0.806 203 E CB -0.615 29.062 29.700 -0.039 0.000 0.750 203 E HN 0.424 nan 8.360 nan 0.000 0.458 204 A N -0.377 122.394 122.820 -0.083 0.000 1.908 204 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 204 A C 2.460 179.968 177.584 -0.126 0.000 1.181 204 A CA 2.190 54.171 52.037 -0.094 0.000 0.627 204 A CB -1.116 17.788 19.000 -0.160 0.000 0.818 204 A HN 0.373 nan 8.150 nan 0.000 0.445 205 T N -0.433 114.052 114.554 -0.116 0.000 2.788 205 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 205 T C 2.041 176.683 174.700 -0.097 0.000 1.044 205 T CA 1.453 63.489 62.100 -0.108 0.000 1.139 205 T CB -0.234 68.592 68.868 -0.071 0.000 0.867 205 T HN 0.502 nan 8.240 nan 0.000 0.454 206 R N 0.922 121.379 120.500 -0.071 0.000 2.081 206 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 206 R C 2.560 178.820 176.300 -0.067 0.000 1.131 206 R CA 1.358 57.426 56.100 -0.054 0.000 0.960 206 R CB -0.213 30.068 30.300 -0.031 0.000 0.856 206 R HN 0.547 nan 8.270 nan 0.000 0.436 207 E N 0.557 120.711 120.200 -0.076 0.000 2.051 207 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 207 E C 2.110 178.603 176.600 -0.179 0.000 0.991 207 E CA 1.172 57.527 56.400 -0.075 0.000 0.799 207 E CB -0.152 29.547 29.700 -0.001 0.000 0.748 207 E HN 0.340 nan 8.360 nan 0.000 0.449 208 I N 1.245 121.631 120.570 -0.306 0.000 2.127 208 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 208 I C 2.651 178.664 176.117 -0.175 0.000 1.075 208 I CA 1.063 62.150 61.300 -0.354 0.000 1.334 208 I CB -0.414 37.386 38.000 -0.333 0.000 1.040 208 I HN 0.072 nan 8.210 nan 0.000 0.405 209 A N 0.852 123.600 122.820 -0.121 0.000 1.917 209 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 209 A C 2.371 179.922 177.584 -0.056 0.000 1.182 209 A CA 1.877 53.870 52.037 -0.072 0.000 0.633 209 A CB -0.685 18.282 19.000 -0.054 0.000 0.819 209 A HN 0.360 nan 8.150 nan 0.000 0.448 210 R N -0.708 119.760 120.500 -0.054 0.000 2.081 210 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 210 R C 2.089 178.372 176.300 -0.028 0.000 1.131 210 R CA 1.312 57.393 56.100 -0.032 0.000 0.960 210 R CB -0.262 30.026 30.300 -0.020 0.000 0.856 210 R HN 0.512 nan 8.270 nan 0.000 0.436 211 E N 0.384 120.559 120.200 -0.042 0.000 2.077 211 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 211 E C 2.188 178.773 176.600 -0.025 0.000 0.989 211 E CA 1.058 57.443 56.400 -0.026 0.000 0.800 211 E CB -0.214 29.468 29.700 -0.029 0.000 0.746 211 E HN 0.142 nan 8.360 nan 0.000 0.452 212 V N 1.787 121.677 119.914 -0.039 0.000 2.295 212 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 212 V C 2.495 178.577 176.094 -0.019 0.000 1.049 212 V CA 1.856 64.139 62.300 -0.029 0.000 1.024 212 V CB -0.972 30.830 31.823 -0.035 0.000 0.648 212 V HN 0.244 nan 8.190 nan 0.000 0.447 213 A N 0.044 122.852 122.820 -0.020 0.000 1.978 213 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 213 A C 2.241 179.819 177.584 -0.008 0.000 1.170 213 A CA 1.904 53.933 52.037 -0.013 0.000 0.636 213 A CB -0.620 18.372 19.000 -0.013 0.000 0.810 213 A HN 0.618 nan 8.150 nan 0.000 0.448 214 A N -1.836 120.980 122.820 -0.008 0.000 2.238 214 A HA 0.400 4.720 4.320 -0.000 0.000 0.208 214 A C 1.831 179.414 177.584 -0.002 0.000 1.177 214 A CA 1.196 53.231 52.037 -0.003 0.000 0.804 214 A CB -0.990 18.010 19.000 -0.000 0.000 0.823 214 A HN 1.886 nan 8.150 nan 0.000 0.482 215 G N -0.678 108.120 108.800 -0.004 0.000 2.148 215 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 215 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 215 G C 0.888 175.788 174.900 0.000 0.000 0.981 215 G CA 0.612 45.711 45.100 -0.002 0.000 0.670 215 G HN 0.564 nan 8.290 nan 0.000 0.528 216 R N -1.307 119.194 120.500 0.001 0.000 2.334 216 R HA 0.437 4.777 4.340 -0.000 0.000 0.216 216 R C 0.127 176.432 176.300 0.008 0.000 0.905 216 R CA 0.191 56.295 56.100 0.007 0.000 1.064 216 R CB 0.455 30.762 30.300 0.012 0.000 1.046 216 R HN 0.366 nan 8.270 nan 0.000 0.508 217 L N 0.802 122.024 121.223 -0.001 0.000 2.470 217 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 217 L C -1.349 175.517 176.870 -0.007 0.000 0.964 217 L CA -0.864 53.975 54.840 -0.002 0.000 0.839 217 L CB 1.785 43.835 42.059 -0.015 0.000 1.276 217 L HN -0.160 nan 8.230 nan 0.000 0.403 218 N N 6.057 124.756 118.700 -0.001 0.000 2.420 218 N HA 0.258 4.998 4.740 -0.000 0.000 0.262 218 N C -1.946 173.561 175.510 -0.005 0.000 1.144 218 N CA -1.647 51.402 53.050 -0.002 0.000 0.952 218 N CB 1.579 40.068 38.487 0.003 0.000 1.081 218 N HN 0.419 nan 8.380 nan 0.000 0.480 219 P HA -0.141 nan 4.420 nan 0.000 0.217 219 P C 0.568 177.867 177.300 -0.002 0.000 1.148 219 P CA 1.214 64.309 63.100 -0.009 0.000 0.834 219 P CB 0.364 32.059 31.700 -0.009 0.000 0.783 220 E N -0.969 119.232 120.200 0.002 0.000 2.409 220 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 220 E C 1.478 178.084 176.600 0.010 0.000 1.024 220 E CA 0.715 57.118 56.400 0.006 0.000 0.861 220 E CB -0.283 29.421 29.700 0.006 0.000 0.788 220 E HN 0.303 nan 8.360 nan 0.000 0.521 221 R N 0.184 120.690 120.500 0.009 0.000 2.362 221 R HA 0.267 4.607 4.340 -0.000 0.000 0.227 221 R C 0.676 176.988 176.300 0.019 0.000 0.905 221 R CA -0.272 55.836 56.100 0.015 0.000 1.067 221 R CB 0.111 30.419 30.300 0.014 0.000 1.078 221 R HN 0.155 nan 8.270 nan 0.000 0.516 222 I N 2.576 123.155 120.570 0.014 0.000 2.517 222 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 222 I C 0.959 177.097 176.117 0.035 0.000 1.106 222 I CA 0.561 61.871 61.300 0.017 0.000 1.402 222 I CB 0.727 38.726 38.000 -0.001 0.000 1.399 222 I HN 0.057 nan 8.210 nan 0.000 0.535 223 T N 0.663 115.248 114.554 0.051 0.000 2.858 223 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 223 T C 0.789 175.557 174.700 0.113 0.000 1.052 223 T CA -0.822 61.322 62.100 0.072 0.000 1.009 223 T CB 1.533 70.439 68.868 0.062 0.000 1.241 223 T HN 0.568 nan 8.240 nan 0.000 0.542 224 E N 0.486 120.783 120.200 0.162 0.000 2.130 224 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 224 E C 2.222 178.983 176.600 0.267 0.000 0.998 224 E CA 1.574 58.154 56.400 0.300 0.000 0.806 224 E CB -0.245 29.627 29.700 0.287 0.000 0.738 224 E HN 0.580 nan 8.360 nan 0.000 0.459 225 S N 0.256 116.052 115.700 0.161 0.000 2.399 225 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 225 S C 2.070 176.712 174.600 0.070 0.000 1.022 225 S CA 1.399 59.664 58.200 0.108 0.000 0.983 225 S CB -0.285 62.956 63.200 0.067 0.000 0.803 225 S HN 0.320 nan 8.310 nan 0.000 0.480 226 T N 2.544 117.146 114.554 0.080 0.000 2.746 226 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 226 T C 1.723 176.492 174.700 0.115 0.000 1.039 226 T CA 1.109 63.279 62.100 0.115 0.000 1.142 226 T CB -0.378 68.537 68.868 0.080 0.000 0.866 226 T HN 0.334 nan 8.240 nan 0.000 0.444 227 I N 1.309 121.859 120.570 -0.033 0.000 2.202 227 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 227 I C 2.963 178.866 176.117 -0.357 0.000 1.091 227 I CA 1.098 62.245 61.300 -0.254 0.000 1.368 227 I CB -0.510 37.189 38.000 -0.500 0.000 1.058 227 I HN 0.193 nan 8.210 nan 0.000 0.410 228 A N 0.774 123.418 122.820 -0.293 0.000 1.908 228 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 228 A C 2.359 179.852 177.584 -0.152 0.000 1.181 228 A CA 1.556 53.455 52.037 -0.230 0.000 0.627 228 A CB -0.609 18.419 19.000 0.047 0.000 0.818 228 A HN 0.333 nan 8.150 nan 0.000 0.445 229 R N -1.771 118.665 120.500 -0.107 0.000 2.235 229 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 229 R C 0.947 177.073 176.300 -0.290 0.000 1.059 229 R CA 1.280 57.272 56.100 -0.181 0.000 0.997 229 R CB -0.219 29.956 30.300 -0.208 0.000 0.884 229 R HN 0.745 nan 8.270 nan 0.000 0.462 230 H N -0.913 118.075 119.070 -0.136 0.000 2.652 230 H HA 0.215 4.771 4.556 -0.000 0.000 0.274 230 H C 0.034 175.274 175.328 -0.148 0.000 1.021 230 H CA -0.333 55.641 56.048 -0.123 0.000 1.187 230 H CB 0.448 30.140 29.762 -0.118 0.000 1.505 230 H HN -0.078 nan 8.280 nan 0.000 0.530 231 L N 1.134 122.291 121.223 -0.109 0.000 2.467 231 L HA -0.040 4.300 4.340 -0.000 0.000 0.270 231 L C 2.070 178.887 176.870 -0.088 0.000 1.205 231 L CA 0.334 55.093 54.840 -0.135 0.000 0.828 231 L CB 0.670 42.614 42.059 -0.192 0.000 1.101 231 L HN 0.347 nan 8.230 nan 0.000 0.479 232 Q N 1.265 121.014 119.800 -0.084 0.000 2.112 232 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 232 Q C 0.121 176.083 176.000 -0.064 0.000 0.987 232 Q CA 1.492 57.246 55.803 -0.082 0.000 0.858 232 Q CB 0.291 28.946 28.738 -0.138 0.000 0.905 232 Q HN 0.405 nan 8.270 nan 0.000 0.420 233 R N 0.046 120.511 120.500 -0.058 0.000 2.494 233 R HA 0.235 4.575 4.340 -0.000 0.000 0.284 233 R C -2.257 174.018 176.300 -0.043 0.000 1.525 233 R CA -1.802 54.280 56.100 -0.030 0.000 1.460 233 R CB 0.997 31.293 30.300 -0.006 0.000 1.134 233 R HN 0.211 nan 8.270 nan 0.000 0.592 234 P HA -0.116 nan 4.420 nan 0.000 0.228 234 P C 0.653 177.913 177.300 -0.067 0.000 1.151 234 P CA 0.966 64.023 63.100 -0.072 0.000 0.770 234 P CB 0.282 31.930 31.700 -0.086 0.000 0.786 235 D N -0.812 119.563 120.400 -0.042 0.000 2.355 235 D HA -0.055 4.585 4.640 -0.000 0.000 0.218 235 D C 0.628 176.773 176.300 -0.257 0.000 1.004 235 D CA -0.038 53.935 54.000 -0.046 0.000 0.880 235 D CB -0.760 40.097 40.800 0.096 0.000 0.911 235 D HN 0.183 nan 8.370 nan 0.000 0.528 236 I N 2.894 123.284 120.570 -0.300 0.000 2.581 236 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 236 I C -1.758 174.043 176.117 -0.527 0.000 1.129 236 I CA -1.443 59.496 61.300 -0.602 0.000 1.397 236 I CB 0.372 38.211 38.000 -0.270 0.000 1.399 236 I HN -0.122 nan 8.210 nan 0.000 0.537 237 P HA 0.142 nan 4.420 nan 0.000 0.276 237 P C -0.803 176.434 177.300 -0.105 0.000 1.261 237 P CA -0.525 62.323 63.100 -0.420 0.000 0.800 237 P CB 0.505 31.876 31.700 -0.549 0.000 1.066 238 D N -0.483 119.885 120.400 -0.054 0.000 2.478 238 D HA 0.025 4.665 4.640 -0.000 0.000 0.234 238 D C 0.014 176.297 176.300 -0.030 0.000 1.154 238 D CA 0.229 54.220 54.000 -0.015 0.000 0.874 238 D CB 0.138 40.930 40.800 -0.014 0.000 1.198 238 D HN -0.021 nan 8.370 nan 0.000 0.455 239 V N 3.143 122.937 119.914 -0.200 0.000 2.508 239 V HA -0.002 4.118 4.120 -0.000 0.000 0.281 239 V C 1.208 177.202 176.094 -0.166 0.000 1.041 239 V CA 0.099 62.136 62.300 -0.439 0.000 1.016 239 V CB 1.129 32.678 31.823 -0.456 0.000 0.984 239 V HN 0.463 nan 8.190 nan 0.000 0.478 240 D N 3.070 123.389 120.400 -0.135 0.000 2.269 240 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 240 D C 0.303 176.578 176.300 -0.041 0.000 0.962 240 D CA 0.671 54.663 54.000 -0.013 0.000 0.884 240 D CB 0.604 41.377 40.800 -0.044 0.000 1.023 240 D HN 0.330 nan 8.370 nan 0.000 0.484 241 L N 0.699 121.806 121.223 -0.193 0.000 2.343 241 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 241 L C -1.507 175.305 176.870 -0.097 0.000 0.996 241 L CA -0.724 54.038 54.840 -0.130 0.000 0.831 241 L CB 1.459 43.377 42.059 -0.234 0.000 1.232 241 L HN -0.213 nan 8.230 nan 0.000 0.413 242 F N 6.177 125.983 119.950 -0.240 0.000 2.361 242 F HA 0.594 5.121 4.527 -0.000 0.000 0.364 242 F C -1.089 174.661 175.800 -0.082 0.000 1.117 242 F CA -0.597 57.287 58.000 -0.193 0.000 1.071 242 F CB 0.731 39.501 39.000 -0.384 0.000 1.188 242 F HN 0.330 nan 8.300 nan 0.000 0.464 243 L N 6.580 127.767 121.223 -0.059 0.000 2.325 243 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 243 L C -0.509 176.407 176.870 0.078 0.000 1.023 243 L CA -0.971 53.895 54.840 0.043 0.000 0.811 243 L CB 2.075 44.153 42.059 0.032 0.000 1.249 243 L HN 0.590 nan 8.230 nan 0.000 0.431 244 R N 0.992 121.648 120.500 0.261 0.000 2.564 244 R HA 0.471 4.811 4.340 -0.000 0.000 0.284 244 R C -0.556 175.911 176.300 0.279 0.000 1.031 244 R CA -0.397 55.878 56.100 0.292 0.000 0.904 244 R CB 2.074 32.700 30.300 0.543 0.000 1.199 244 R HN 0.805 nan 8.270 nan 0.000 0.443 245 T N 0.306 114.948 114.554 0.146 0.000 2.810 245 T HA 0.248 4.598 4.350 -0.000 0.000 0.277 245 T C 0.675 175.479 174.700 0.174 0.000 0.973 245 T CA 0.267 62.475 62.100 0.181 0.000 0.949 245 T CB 1.258 70.225 68.868 0.164 0.000 1.075 245 T HN 1.221 nan 8.240 nan 0.000 0.537 246 S N -1.607 114.204 115.700 0.184 0.000 3.084 246 S HA -0.143 4.327 4.470 -0.000 0.000 0.277 246 S C 1.724 176.389 174.600 0.109 0.000 1.295 246 S CA 1.304 59.589 58.200 0.141 0.000 1.170 246 S CB -2.450 60.816 63.200 0.109 0.000 1.412 246 S HN 2.894 nan 8.310 nan 0.000 0.669 247 G N 0.081 108.962 108.800 0.136 0.000 2.168 247 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 247 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 247 G C -0.294 174.599 174.900 -0.012 0.000 0.977 247 G CA 0.528 45.685 45.100 0.095 0.000 0.659 247 G HN 0.905 nan 8.290 nan 0.000 0.533 248 E N 0.811 120.995 120.200 -0.026 0.000 2.217 248 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 248 E C 0.606 176.960 176.600 -0.411 0.000 1.068 248 E CA 0.087 56.405 56.400 -0.138 0.000 0.882 248 E CB 0.555 30.221 29.700 -0.057 0.000 1.039 248 E HN 0.601 nan 8.360 nan 0.000 0.418 249 Q N 3.723 123.139 119.800 -0.640 0.000 2.963 249 Q HA 0.266 4.606 4.340 -0.000 0.000 0.262 249 Q C -0.300 175.239 176.000 -0.770 0.000 1.318 249 Q CA 0.032 55.022 55.803 -1.356 0.000 1.089 249 Q CB 0.389 28.530 28.738 -0.995 0.000 1.424 249 Q HN 0.132 nan 8.270 nan 0.000 0.560 250 R N -0.383 119.833 120.500 -0.474 0.000 2.626 250 R HA 0.170 4.510 4.340 -0.000 0.000 0.274 250 R C 0.508 176.849 176.300 0.069 0.000 1.031 250 R CA -0.257 55.744 56.100 -0.164 0.000 0.898 250 R CB 1.351 31.600 30.300 -0.084 0.000 1.222 250 R HN 0.366 nan 8.270 nan 0.000 0.455 251 S N -0.027 115.684 115.700 0.018 0.000 2.478 251 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 251 S C 0.446 175.282 174.600 0.393 0.000 1.008 251 S CA 0.331 58.625 58.200 0.156 0.000 0.928 251 S CB 0.072 63.177 63.200 -0.158 0.000 0.781 251 S HN 0.587 nan 8.310 nan 0.000 0.518 252 S N 2.209 118.054 115.700 0.240 0.000 3.559 252 S HA -0.201 4.269 4.470 -0.000 0.000 0.369 252 S C 0.447 175.285 174.600 0.397 0.000 0.987 252 S CA 0.770 59.133 58.200 0.272 0.000 1.187 252 S CB -2.357 61.001 63.200 0.263 0.000 0.914 252 S HN 0.887 nan 8.310 nan 0.000 0.480 253 N N -1.358 117.529 118.700 0.312 0.000 2.800 253 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 253 N C -0.570 175.205 175.510 0.442 0.000 1.078 253 N CA 1.207 54.445 53.050 0.313 0.000 0.804 253 N CB -1.463 37.189 38.487 0.274 0.000 1.135 253 N HN 0.587 nan 8.380 nan 0.000 0.565 254 F N 1.703 121.788 119.950 0.224 0.000 2.404 254 F HA 0.427 4.954 4.527 -0.000 0.000 0.345 254 F C 0.832 176.721 175.800 0.148 0.000 1.110 254 F CA -0.562 57.405 58.000 -0.055 0.000 1.130 254 F CB 0.386 39.164 39.000 -0.369 0.000 1.129 254 F HN 0.120 nan 8.300 nan 0.000 0.500 255 M N 6.490 125.812 119.600 -0.465 0.000 2.206 255 M HA -0.277 4.203 4.480 -0.000 0.000 0.197 255 M C 0.762 177.073 176.300 0.018 0.000 0.375 255 M CA 0.381 55.466 55.300 -0.359 0.000 0.410 255 M CB -2.440 29.738 32.600 -0.704 0.000 1.204 255 M HN 0.763 nan 8.290 nan 0.000 0.932 256 L N 0.463 121.790 121.223 0.174 0.000 1.970 256 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 256 L C 2.071 179.036 176.870 0.159 0.000 1.071 256 L CA 2.603 57.540 54.840 0.162 0.000 0.751 256 L CB -0.612 41.555 42.059 0.180 0.000 0.889 256 L HN 0.760 nan 8.230 nan 0.000 0.432 257 W N 0.182 121.495 121.300 0.021 0.000 2.338 257 W HA -0.268 4.392 4.660 -0.000 0.000 0.304 257 W C 2.185 178.699 176.519 -0.008 0.000 1.212 257 W CA 1.875 59.224 57.345 0.007 0.000 1.264 257 W CB -0.139 29.326 29.460 0.008 0.000 1.142 257 W HN 0.343 nan 8.180 nan 0.000 0.512 258 Q N 0.228 120.135 119.800 0.179 0.000 2.230 258 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 258 Q C 2.011 177.977 176.000 -0.057 0.000 0.963 258 Q CA 1.790 57.629 55.803 0.060 0.000 0.866 258 Q CB -0.631 28.133 28.738 0.043 0.000 0.931 258 Q HN 0.209 nan 8.270 nan 0.000 0.452 259 A N -0.109 122.671 122.820 -0.067 0.000 2.379 259 A HA 0.506 4.826 4.320 -0.000 0.000 0.236 259 A C 1.818 179.326 177.584 -0.127 0.000 1.272 259 A CA 0.491 52.470 52.037 -0.096 0.000 0.886 259 A CB -0.314 18.668 19.000 -0.029 0.000 0.962 259 A HN 0.273 nan 8.150 nan 0.000 0.504 260 A N -0.823 121.916 122.820 -0.135 0.000 1.958 260 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 260 A C 1.402 178.811 177.584 -0.293 0.000 1.178 260 A CA 1.637 53.547 52.037 -0.211 0.000 0.642 260 A CB -0.530 18.322 19.000 -0.247 0.000 0.816 260 A HN 0.598 nan 8.150 nan 0.000 0.453 261 Y N -1.135 119.120 120.300 -0.076 0.000 2.696 261 Y HA 0.541 5.091 4.550 -0.000 0.000 0.260 261 Y C 1.098 176.945 175.900 -0.088 0.000 1.165 261 Y CA -0.496 57.579 58.100 -0.043 0.000 1.189 261 Y CB -0.066 38.462 38.460 0.112 0.000 1.180 261 Y HN 0.348 nan 8.280 nan 0.000 0.538 262 A N 0.416 123.182 122.820 -0.090 0.000 2.483 262 A HA 0.171 4.491 4.320 -0.000 0.000 0.238 262 A C 0.290 177.697 177.584 -0.296 0.000 1.070 262 A CA -0.307 51.612 52.037 -0.196 0.000 0.770 262 A CB 0.240 19.042 19.000 -0.330 0.000 1.008 262 A HN 0.193 nan 8.150 nan 0.000 0.497 263 E N 1.012 121.129 120.200 -0.139 0.000 2.290 263 E HA 0.210 4.560 4.350 -0.000 0.000 0.277 263 E C -1.285 175.198 176.600 -0.196 0.000 1.035 263 E CA 0.423 56.767 56.400 -0.093 0.000 0.873 263 E CB 0.511 30.271 29.700 0.101 0.000 1.029 263 E HN 0.495 nan 8.360 nan 0.000 0.419 264 Y N 2.125 122.375 120.300 -0.084 0.000 2.308 264 Y HA 0.357 4.907 4.550 -0.000 0.000 0.329 264 Y C 0.590 176.289 175.900 -0.336 0.000 1.111 264 Y CA -0.314 57.618 58.100 -0.281 0.000 1.179 264 Y CB 0.977 39.171 38.460 -0.444 0.000 1.201 264 Y HN 0.290 nan 8.280 nan 0.000 0.483 265 I N 4.578 124.998 120.570 -0.249 0.000 2.478 265 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 265 I C -1.476 174.496 176.117 -0.242 0.000 1.042 265 I CA -0.703 60.504 61.300 -0.155 0.000 1.067 265 I CB 1.358 39.382 38.000 0.040 0.000 1.233 265 I HN 0.372 nan 8.210 nan 0.000 0.431 266 F N 4.588 124.660 119.950 0.204 0.000 2.347 266 F HA 0.437 4.964 4.527 -0.000 0.000 0.366 266 F C 0.322 176.219 175.800 0.160 0.000 1.107 266 F CA -0.608 57.498 58.000 0.177 0.000 1.058 266 F CB 1.251 40.330 39.000 0.131 0.000 1.236 266 F HN 0.353 nan 8.300 nan 0.000 0.456 267 Q N 2.457 122.460 119.800 0.338 0.000 2.230 267 Q HA 0.211 4.551 4.340 -0.000 0.000 0.253 267 Q C 0.291 176.446 176.000 0.258 0.000 0.919 267 Q CA -0.674 55.299 55.803 0.283 0.000 0.908 267 Q CB 1.860 30.796 28.738 0.331 0.000 1.245 267 Q HN 0.510 nan 8.270 nan 0.000 0.437 268 D N 1.535 122.059 120.400 0.206 0.000 2.183 268 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 268 D C 0.172 176.580 176.300 0.180 0.000 0.969 268 D CA 0.959 55.059 54.000 0.168 0.000 0.842 268 D CB 0.286 41.162 40.800 0.127 0.000 0.957 268 D HN 0.482 nan 8.370 nan 0.000 0.484 269 K N 1.255 121.782 120.400 0.212 0.000 2.355 269 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 269 K C 0.220 176.973 176.600 0.256 0.000 1.003 269 K CA -0.243 56.175 56.287 0.218 0.000 0.957 269 K CB 1.039 33.663 32.500 0.207 0.000 0.939 269 K HN -0.057 nan 8.250 nan 0.000 0.482 270 L N 2.834 124.201 121.223 0.239 0.000 2.417 270 L HA 0.027 4.367 4.340 -0.000 0.000 0.268 270 L C 1.736 178.754 176.870 0.248 0.000 1.158 270 L CA -0.706 54.285 54.840 0.252 0.000 0.819 270 L CB 0.420 42.659 42.059 0.301 0.000 1.112 270 L HN 0.850 nan 8.230 nan 0.000 0.458 271 W N 4.103 125.416 121.300 0.021 0.000 2.318 271 W HA -0.136 4.524 4.660 -0.000 0.000 0.313 271 W C -0.852 175.621 176.519 -0.076 0.000 1.221 271 W CA 1.511 58.833 57.345 -0.038 0.000 1.266 271 W CB -0.912 28.499 29.460 -0.080 0.000 1.150 271 W HN 0.482 nan 8.180 nan 0.000 0.496 272 P HA -0.112 nan 4.420 nan 0.000 0.225 272 P C 0.680 177.682 177.300 -0.496 0.000 1.148 272 P CA 1.728 64.396 63.100 -0.720 0.000 0.779 272 P CB -0.299 30.419 31.700 -1.636 0.000 0.780 273 D N -3.028 117.254 120.400 -0.197 0.000 2.350 273 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 273 D C 0.314 176.581 176.300 -0.054 0.000 1.031 273 D CA 0.079 54.075 54.000 -0.006 0.000 0.861 273 D CB -0.222 40.671 40.800 0.156 0.000 0.926 273 D HN 0.208 nan 8.370 nan 0.000 0.520 274 Y N 2.067 122.190 120.300 -0.295 0.000 2.336 274 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 274 Y C 0.245 175.918 175.900 -0.378 0.000 1.211 274 Y CA -0.207 57.697 58.100 -0.328 0.000 1.346 274 Y CB 0.627 38.802 38.460 -0.475 0.000 1.271 274 Y HN -0.082 nan 8.280 nan 0.000 0.538 275 D N 1.622 121.702 120.400 -0.533 0.000 2.652 275 D HA 0.231 4.871 4.640 -0.000 0.000 0.285 275 D C 0.341 176.274 176.300 -0.611 0.000 1.173 275 D CA -0.892 52.840 54.000 -0.446 0.000 0.981 275 D CB 0.666 41.231 40.800 -0.392 0.000 1.440 275 D HN 0.478 nan 8.370 nan 0.000 0.485 276 R N 0.129 120.251 120.500 -0.630 0.000 2.159 276 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 276 R C 1.403 176.971 176.300 -1.220 0.000 1.131 276 R CA 0.925 56.535 56.100 -0.816 0.000 0.982 276 R CB -0.378 29.427 30.300 -0.825 0.000 0.868 276 R HN 0.335 nan 8.270 nan 0.000 0.453 277 R N 0.713 120.591 120.500 -1.037 0.000 2.152 277 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 277 R C 1.442 177.541 176.300 -0.335 0.000 1.117 277 R CA 1.615 57.358 56.100 -0.595 0.000 0.981 277 R CB -0.121 29.978 30.300 -0.334 0.000 0.870 277 R HN 0.414 nan 8.270 nan 0.000 0.451 278 D N 0.644 120.730 120.400 -0.524 0.000 2.137 278 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 278 D C 1.883 178.062 176.300 -0.201 0.000 0.970 278 D CA 0.654 54.362 54.000 -0.487 0.000 0.837 278 D CB -0.172 39.952 40.800 -1.127 0.000 0.981 278 D HN 0.059 nan 8.370 nan 0.000 0.475 279 L N 0.741 121.860 121.223 -0.173 0.000 1.990 279 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 279 L C 2.074 179.063 176.870 0.200 0.000 1.072 279 L CA 1.653 56.569 54.840 0.127 0.000 0.755 279 L CB -0.753 41.358 42.059 0.086 0.000 0.889 279 L HN 0.061 nan 8.230 nan 0.000 0.432 280 W N -0.147 121.171 121.300 0.029 0.000 2.338 280 W HA -0.129 4.531 4.660 -0.000 0.000 0.304 280 W C 2.698 179.243 176.519 0.043 0.000 1.212 280 W CA 1.481 58.846 57.345 0.033 0.000 1.264 280 W CB -1.604 27.861 29.460 0.009 0.000 1.142 280 W HN 0.400 nan 8.180 nan 0.000 0.512 281 A N 0.390 123.357 122.820 0.244 0.000 1.933 281 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 281 A C 2.260 179.942 177.584 0.163 0.000 1.175 281 A CA 2.671 54.807 52.037 0.164 0.000 0.628 281 A CB -1.066 17.993 19.000 0.099 0.000 0.814 281 A HN 0.129 nan 8.150 nan 0.000 0.444 282 A N -1.018 121.908 122.820 0.178 0.000 1.902 282 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 282 A C 2.277 179.979 177.584 0.196 0.000 1.181 282 A CA 1.663 53.810 52.037 0.183 0.000 0.623 282 A CB -1.215 17.907 19.000 0.203 0.000 0.818 282 A HN 0.598 nan 8.150 nan 0.000 0.443 283 C N -0.562 118.862 119.300 0.206 0.000 2.440 283 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 283 C C 2.595 177.719 174.990 0.225 0.000 1.295 283 C CA 0.984 60.126 59.018 0.207 0.000 1.738 283 C CB -1.252 26.599 27.740 0.185 0.000 1.987 283 C HN 0.665 nan 8.230 nan 0.000 0.492 284 E N 0.663 120.973 120.200 0.182 0.000 2.077 284 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 284 E C 2.118 178.798 176.600 0.133 0.000 0.989 284 E CA 1.141 57.626 56.400 0.142 0.000 0.800 284 E CB -0.255 29.514 29.700 0.115 0.000 0.746 284 E HN 0.681 nan 8.360 nan 0.000 0.452 285 E N 0.297 120.581 120.200 0.140 0.000 2.058 285 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 285 E C 2.002 178.671 176.600 0.116 0.000 0.997 285 E CA 1.090 57.558 56.400 0.114 0.000 0.801 285 E CB -0.193 29.578 29.700 0.118 0.000 0.746 285 E HN 0.291 nan 8.360 nan 0.000 0.450 286 Y N 0.813 121.142 120.300 0.049 0.000 2.114 286 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 286 Y C 2.061 177.979 175.900 0.030 0.000 1.165 286 Y CA 2.035 60.156 58.100 0.034 0.000 1.148 286 Y CB -0.586 37.900 38.460 0.042 0.000 0.972 286 Y HN 0.134 nan 8.280 nan 0.000 0.504 287 A N -0.188 122.713 122.820 0.134 0.000 1.948 287 A HA -0.265 4.056 4.320 -0.000 0.000 0.220 287 A C 2.417 179.961 177.584 -0.067 0.000 1.177 287 A CA 2.453 54.514 52.037 0.039 0.000 0.636 287 A CB -1.363 17.704 19.000 0.112 0.000 0.815 287 A HN 0.659 nan 8.150 nan 0.000 0.449 288 S N -0.648 115.026 115.700 -0.044 0.000 2.461 288 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 288 S C 1.020 175.564 174.600 -0.093 0.000 1.005 288 S CA -0.254 57.918 58.200 -0.046 0.000 0.942 288 S CB -0.191 63.004 63.200 -0.009 0.000 0.776 288 S HN 0.461 nan 8.310 nan 0.000 0.514 289 R N 2.129 122.531 120.500 -0.163 0.000 2.543 289 R HA 0.290 4.630 4.340 -0.000 0.000 0.277 289 R C -0.562 175.607 176.300 -0.219 0.000 1.074 289 R CA 0.309 56.294 56.100 -0.191 0.000 1.076 289 R CB 0.040 30.186 30.300 -0.256 0.000 0.993 289 R HN 0.185 nan 8.270 nan 0.000 0.459 290 T N 4.618 119.076 114.554 -0.160 0.000 2.758 290 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 290 T C 0.274 174.863 174.700 -0.185 0.000 0.981 290 T CA -0.655 61.357 62.100 -0.147 0.000 0.965 290 T CB 0.957 69.769 68.868 -0.093 0.000 0.927 290 T HN 0.254 nan 8.240 nan 0.000 0.448 291 R N 2.222 122.584 120.500 -0.230 0.000 2.407 291 R HA 0.536 4.876 4.340 -0.000 0.000 0.303 291 R C 0.874 176.951 176.300 -0.372 0.000 0.981 291 R CA -0.739 55.120 56.100 -0.403 0.000 0.905 291 R CB 1.662 31.620 30.300 -0.571 0.000 1.099 291 R HN 0.529 nan 8.270 nan 0.000 0.459 292 R N 1.222 121.465 120.500 -0.429 0.000 2.394 292 R HA 0.163 4.503 4.340 -0.000 0.000 0.220 292 R C -0.437 175.809 176.300 -0.090 0.000 0.887 292 R CA -0.096 55.898 56.100 -0.176 0.000 1.034 292 R CB 0.388 30.634 30.300 -0.091 0.000 1.179 292 R HN 0.585 nan 8.270 nan 0.000 0.561 293 F N 0.788 120.639 119.950 -0.165 0.000 3.048 293 F HA -0.279 4.248 4.527 -0.000 0.000 0.269 293 F C 1.203 176.816 175.800 -0.313 0.000 0.960 293 F CA 0.940 58.657 58.000 -0.472 0.000 0.909 293 F CB -1.993 36.710 39.000 -0.494 0.000 0.837 293 F HN 0.402 nan 8.300 nan 0.000 0.768 294 G N -1.272 107.528 108.800 -0.001 0.000 2.241 294 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 294 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 294 G C 0.483 175.398 174.900 0.025 0.000 0.998 294 G CA 0.380 45.509 45.100 0.048 0.000 0.621 294 G HN 1.394 nan 8.290 nan 0.000 0.519 295 S N 0.626 116.337 115.700 0.018 0.000 2.614 295 S HA 0.808 5.278 4.470 -0.000 0.000 0.265 295 S C 0.917 175.521 174.600 0.006 0.000 1.303 295 S CA 0.641 58.849 58.200 0.014 0.000 1.000 295 S CB 1.759 64.971 63.200 0.021 0.000 0.935 295 S HN 1.916 nan 8.310 nan 0.000 0.551 296 A N 0.000 122.822 122.820 0.004 0.000 2.254 296 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 296 A CA 0.000 52.037 52.037 0.000 0.000 0.836 296 A CB 0.000 19.000 19.000 0.001 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486