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 1m1h_1_A DATA FIRST_RESID 5 DATA SEQUENCE QVQELEKKWY ALQVEPGKEN EAKENLLKVL ELEGLKDLVD EVIVPAEEKV DATA SEQUENCE VIRAQGKEKY RLSLKGNARD ISVLGKKGVT TFRIENGEVK VVESVEGDTc DATA SEQUENCE VNAPPISKPG QKITcKENKT EAKIVLDNKI FPGYILIKAH MNDKLLMAIE DATA SEQUENCE KTPHVFRPVM VGGKPVPLKE EEVQNILNQI KR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 5 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 5 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 6 V N 0.416 120.328 119.914 -0.004 0.000 3.430 6 V HA 0.367 4.485 4.120 -0.002 0.000 0.211 6 V C 0.678 176.766 176.094 -0.009 0.000 1.173 6 V CA 0.037 62.333 62.300 -0.006 0.000 1.310 6 V CB -0.205 31.613 31.823 -0.008 0.000 1.361 6 V HN 0.513 nan 8.190 nan 0.000 0.512 7 Q N 2.677 122.470 119.800 -0.012 0.000 2.892 7 Q HA 0.014 4.353 4.340 -0.002 0.000 0.237 7 Q C 1.563 177.557 176.000 -0.010 0.000 1.157 7 Q CA 0.559 56.352 55.803 -0.016 0.000 0.939 7 Q CB -0.349 28.377 28.738 -0.020 0.000 1.715 7 Q HN 0.934 nan 8.270 nan 0.000 0.451 8 E N -0.667 119.531 120.200 -0.005 0.000 2.268 8 E HA -0.115 4.233 4.350 -0.002 0.000 0.195 8 E C 0.190 176.794 176.600 0.007 0.000 0.995 8 E CA 0.079 56.479 56.400 0.001 0.000 0.836 8 E CB -0.110 29.592 29.700 0.004 0.000 0.763 8 E HN 0.386 nan 8.360 nan 0.000 0.491 9 L N 3.779 125.007 121.223 0.008 0.000 2.737 9 L HA -0.078 4.261 4.340 -0.002 0.000 0.275 9 L C 0.722 177.615 176.870 0.038 0.000 1.179 9 L CA 0.354 55.212 54.840 0.031 0.000 0.970 9 L CB -0.353 41.719 42.059 0.022 0.000 1.268 9 L HN 0.274 nan 8.230 nan 0.000 0.485 10 E N 4.702 124.927 120.200 0.043 0.000 2.331 10 E HA 0.320 4.669 4.350 -0.002 0.000 0.272 10 E C -0.875 175.744 176.600 0.033 0.000 1.036 10 E CA -0.838 55.575 56.400 0.022 0.000 0.864 10 E CB 1.120 30.826 29.700 0.009 0.000 1.035 10 E HN 0.391 nan 8.360 nan 0.000 0.408 11 K N 2.418 122.808 120.400 -0.016 0.000 2.098 11 K HA 0.359 4.678 4.320 -0.002 0.000 0.258 11 K C -0.279 176.249 176.600 -0.120 0.000 0.973 11 K CA -0.756 55.509 56.287 -0.038 0.000 0.898 11 K CB 1.389 33.835 32.500 -0.090 0.000 1.057 11 K HN 0.426 nan 8.250 nan 0.000 0.447 12 K N 0.689 121.013 120.400 -0.126 0.000 2.306 12 K HA 0.350 4.668 4.320 -0.002 0.000 0.236 12 K C -0.999 175.352 176.600 -0.415 0.000 1.013 12 K CA -0.863 55.279 56.287 -0.241 0.000 0.857 12 K CB 1.154 33.502 32.500 -0.254 0.000 1.214 12 K HN 0.383 nan 8.250 nan 0.000 0.449 13 W N 0.776 121.850 121.300 -0.376 0.000 2.376 13 W HA 0.338 4.997 4.660 -0.003 0.000 0.322 13 W C -0.511 175.623 176.519 -0.643 0.000 1.160 13 W CA 0.023 57.175 57.345 -0.322 0.000 1.218 13 W CB 0.599 29.940 29.460 -0.198 0.000 1.205 13 W HN 0.379 nan 8.180 nan 0.000 0.559 14 Y N 1.043 121.494 120.300 0.251 0.000 2.524 14 Y HA 0.626 5.175 4.550 -0.003 0.000 0.347 14 Y C 0.083 176.085 175.900 0.169 0.000 1.005 14 Y CA -1.641 56.547 58.100 0.147 0.000 1.025 14 Y CB 1.750 40.251 38.460 0.068 0.000 1.275 14 Y HN 0.417 nan 8.280 nan 0.000 0.460 15 A N 3.678 126.663 122.820 0.275 0.000 2.292 15 A HA 0.779 5.098 4.320 -0.002 0.000 0.319 15 A C -1.255 176.495 177.584 0.277 0.000 1.206 15 A CA -0.616 51.571 52.037 0.251 0.000 0.835 15 A CB 0.271 19.373 19.000 0.170 0.000 1.164 15 A HN 0.723 nan 8.150 nan 0.000 0.505 16 L N 2.788 124.171 121.223 0.267 0.000 2.296 16 L HA 0.351 4.690 4.340 -0.002 0.000 0.286 16 L C 0.017 176.925 176.870 0.063 0.000 1.023 16 L CA -0.415 54.514 54.840 0.148 0.000 0.812 16 L CB 1.531 43.659 42.059 0.115 0.000 1.223 16 L HN 0.770 nan 8.230 nan 0.000 0.421 17 Q N 3.224 122.987 119.800 -0.062 0.000 2.286 17 Q HA 0.491 4.830 4.340 -0.002 0.000 0.257 17 Q C -0.411 175.576 176.000 -0.021 0.000 0.941 17 Q CA -0.289 55.381 55.803 -0.222 0.000 0.912 17 Q CB 2.189 30.842 28.738 -0.141 0.000 1.192 17 Q HN 0.560 nan 8.270 nan 0.000 0.410 18 V N -0.871 119.008 119.914 -0.058 0.000 3.181 18 V HA 0.465 4.583 4.120 -0.002 0.000 0.308 18 V C -0.745 175.358 176.094 0.015 0.000 1.214 18 V CA -1.346 60.976 62.300 0.037 0.000 1.053 18 V CB 2.012 33.869 31.823 0.056 0.000 1.069 18 V HN 0.733 nan 8.190 nan 0.000 0.441 19 E N 3.794 124.022 120.200 0.047 0.000 2.493 19 E HA 0.262 4.611 4.350 -0.002 0.000 0.255 19 E C -2.294 174.297 176.600 -0.015 0.000 0.999 19 E CA -1.212 55.194 56.400 0.010 0.000 0.934 19 E CB 0.563 30.279 29.700 0.027 0.000 0.940 19 E HN 0.699 nan 8.360 nan 0.000 0.473 20 P HA 0.056 nan 4.420 nan 0.000 0.267 20 P C 0.595 177.882 177.300 -0.023 0.000 1.205 20 P CA 0.870 63.966 63.100 -0.008 0.000 0.765 20 P CB 1.033 32.731 31.700 -0.004 0.000 0.828 21 G N 3.056 111.849 108.800 -0.013 0.000 2.199 21 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.254 21 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.254 21 G C 0.636 175.504 174.900 -0.053 0.000 0.982 21 G CA -0.104 44.980 45.100 -0.027 0.000 0.632 21 G HN 0.531 nan 8.290 nan 0.000 0.529 22 K N 0.421 120.778 120.400 -0.073 0.000 2.646 22 K HA 0.290 4.609 4.320 -0.002 0.000 0.206 22 K C 1.323 177.896 176.600 -0.045 0.000 1.069 22 K CA 0.176 56.387 56.287 -0.126 0.000 1.067 22 K CB 0.574 32.878 32.500 -0.327 0.000 0.807 22 K HN 0.586 nan 8.250 nan 0.000 0.482 23 E N 0.622 120.824 120.200 0.004 0.000 2.077 23 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 23 E C 1.586 178.217 176.600 0.052 0.000 0.989 23 E CA 1.185 57.612 56.400 0.045 0.000 0.800 23 E CB 0.006 29.748 29.700 0.069 0.000 0.746 23 E HN 0.196 nan 8.360 nan 0.000 0.452 24 N N 1.200 119.922 118.700 0.037 0.000 2.142 24 N HA -0.205 4.533 4.740 -0.002 0.000 0.186 24 N C 1.719 177.258 175.510 0.049 0.000 1.023 24 N CA 1.346 54.421 53.050 0.042 0.000 0.852 24 N CB 0.040 38.545 38.487 0.030 0.000 0.998 24 N HN 0.125 nan 8.380 nan 0.000 0.424 25 E N -0.551 119.672 120.200 0.039 0.000 2.085 25 E HA -0.179 4.169 4.350 -0.002 0.000 0.194 25 E C 1.745 178.424 176.600 0.132 0.000 0.994 25 E CA 1.217 57.664 56.400 0.077 0.000 0.801 25 E CB -0.222 29.502 29.700 0.039 0.000 0.743 25 E HN 0.494 nan 8.360 nan 0.000 0.453 26 A N 1.322 124.216 122.820 0.124 0.000 1.902 26 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 26 A C 2.080 179.723 177.584 0.097 0.000 1.181 26 A CA 1.796 53.916 52.037 0.139 0.000 0.623 26 A CB -0.519 18.557 19.000 0.127 0.000 0.818 26 A HN 0.236 nan 8.150 nan 0.000 0.443 27 K N -0.404 120.046 120.400 0.084 0.000 2.009 27 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 27 K C 1.785 178.423 176.600 0.062 0.000 1.049 27 K CA 1.710 58.041 56.287 0.073 0.000 0.929 27 K CB -0.195 32.348 32.500 0.072 0.000 0.714 27 K HN 0.350 nan 8.250 nan 0.000 0.440 28 E N 0.872 121.109 120.200 0.061 0.000 2.110 28 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 28 E C 1.854 178.483 176.600 0.048 0.000 0.988 28 E CA 0.860 57.291 56.400 0.051 0.000 0.804 28 E CB -0.363 29.367 29.700 0.049 0.000 0.745 28 E HN 0.429 nan 8.360 nan 0.000 0.458 29 N N 0.870 119.606 118.700 0.060 0.000 2.120 29 N HA -0.141 4.597 4.740 -0.002 0.000 0.188 29 N C 1.986 177.513 175.510 0.029 0.000 1.024 29 N CA 0.606 53.681 53.050 0.042 0.000 0.852 29 N CB -0.265 38.247 38.487 0.042 0.000 1.003 29 N HN 0.121 nan 8.380 nan 0.000 0.424 30 L N 1.658 122.904 121.223 0.038 0.000 2.046 30 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 30 L C 2.088 178.972 176.870 0.023 0.000 1.077 30 L CA 1.196 56.054 54.840 0.030 0.000 0.747 30 L CB -0.680 41.403 42.059 0.040 0.000 0.896 30 L HN 0.089 nan 8.230 nan 0.000 0.432 31 L N -0.696 120.544 121.223 0.028 0.000 2.042 31 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 31 L C 2.578 179.457 176.870 0.015 0.000 1.076 31 L CA 1.671 56.524 54.840 0.022 0.000 0.749 31 L CB -0.567 41.508 42.059 0.026 0.000 0.893 31 L HN 0.252 nan 8.230 nan 0.000 0.432 32 K N -0.581 119.829 120.400 0.016 0.000 2.097 32 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 32 K C 2.026 178.629 176.600 0.005 0.000 1.050 32 K CA 0.908 57.201 56.287 0.011 0.000 0.938 32 K CB -0.186 32.321 32.500 0.012 0.000 0.718 32 K HN 0.049 nan 8.250 nan 0.000 0.442 33 V N 1.835 121.752 119.914 0.005 0.000 2.295 33 V HA -0.248 3.870 4.120 -0.002 0.000 0.246 33 V C 2.134 178.227 176.094 -0.001 0.000 1.049 33 V CA 1.637 63.937 62.300 -0.000 0.000 1.024 33 V CB -0.394 31.428 31.823 -0.002 0.000 0.648 33 V HN 0.281 nan 8.190 nan 0.000 0.447 34 L N -0.128 121.096 121.223 0.001 0.000 2.042 34 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 34 L C 2.615 179.483 176.870 -0.003 0.000 1.076 34 L CA 2.055 56.894 54.840 -0.002 0.000 0.749 34 L CB -0.673 41.386 42.059 0.000 0.000 0.893 34 L HN 0.408 nan 8.230 nan 0.000 0.432 35 E N 0.926 121.126 120.200 -0.000 0.000 2.058 35 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 35 E C 2.201 178.799 176.600 -0.003 0.000 0.997 35 E CA 1.463 57.862 56.400 -0.001 0.000 0.801 35 E CB -0.340 29.361 29.700 0.002 0.000 0.746 35 E HN 0.386 nan 8.360 nan 0.000 0.450 36 L N 0.060 121.282 121.223 -0.003 0.000 2.027 36 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 36 L C 1.880 178.747 176.870 -0.006 0.000 1.074 36 L CA 1.763 56.601 54.840 -0.004 0.000 0.745 36 L CB -0.111 41.946 42.059 -0.004 0.000 0.898 36 L HN 0.163 nan 8.230 nan 0.000 0.433 37 E N -0.105 120.091 120.200 -0.007 0.000 2.502 37 E HA 0.068 4.417 4.350 -0.002 0.000 0.194 37 E C 0.884 177.479 176.600 -0.009 0.000 1.062 37 E CA 0.589 56.984 56.400 -0.008 0.000 0.867 37 E CB 0.020 29.715 29.700 -0.009 0.000 0.888 37 E HN 0.563 nan 8.360 nan 0.000 0.510 38 G N 0.563 109.357 108.800 -0.009 0.000 2.246 38 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.273 38 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.273 38 G C 0.451 175.342 174.900 -0.014 0.000 1.055 38 G CA 0.481 45.574 45.100 -0.011 0.000 0.851 38 G HN 0.346 nan 8.290 nan 0.000 0.500 39 L N -1.336 119.880 121.223 -0.012 0.000 2.766 39 L HA 0.242 4.580 4.340 -0.002 0.000 0.242 39 L C 2.439 179.301 176.870 -0.013 0.000 1.136 39 L CA 0.021 54.854 54.840 -0.013 0.000 0.933 39 L CB 0.019 42.072 42.059 -0.010 0.000 1.241 39 L HN 0.196 nan 8.230 nan 0.000 0.522 40 K N 0.446 120.838 120.400 -0.013 0.000 2.103 40 K HA -0.235 4.083 4.320 -0.002 0.000 0.207 40 K C 1.352 177.941 176.600 -0.019 0.000 1.048 40 K CA 1.799 58.078 56.287 -0.013 0.000 0.930 40 K CB -0.090 32.404 32.500 -0.010 0.000 0.716 40 K HN 0.134 nan 8.250 nan 0.000 0.444 41 D N 0.996 121.381 120.400 -0.024 0.000 2.265 41 D HA -0.119 4.520 4.640 -0.002 0.000 0.208 41 D C 1.504 177.783 176.300 -0.035 0.000 0.977 41 D CA 0.765 54.746 54.000 -0.032 0.000 0.871 41 D CB 0.076 40.852 40.800 -0.040 0.000 0.925 41 D HN 0.113 nan 8.370 nan 0.000 0.485 42 L N -0.557 120.651 121.223 -0.025 0.000 2.395 42 L HA 0.090 4.428 4.340 -0.002 0.000 0.218 42 L C 0.129 177.001 176.870 0.002 0.000 1.130 42 L CA 0.142 54.980 54.840 -0.003 0.000 0.826 42 L CB 0.236 42.309 42.059 0.023 0.000 0.941 42 L HN -0.110 nan 8.230 nan 0.000 0.451 43 V N -0.319 119.583 119.914 -0.020 0.000 2.409 43 V HA 0.191 4.309 4.120 -0.002 0.000 0.291 43 V C 0.010 176.069 176.094 -0.059 0.000 1.020 43 V CA -0.463 61.813 62.300 -0.039 0.000 0.848 43 V CB 1.882 33.689 31.823 -0.026 0.000 0.990 43 V HN -0.006 nan 8.190 nan 0.000 0.430 44 D N 2.588 122.925 120.400 -0.104 0.000 2.327 44 D HA 0.140 4.778 4.640 -0.002 0.000 0.205 44 D C 0.595 176.837 176.300 -0.097 0.000 0.989 44 D CA 0.789 54.728 54.000 -0.101 0.000 0.873 44 D CB 0.902 41.623 40.800 -0.131 0.000 0.955 44 D HN 0.719 nan 8.370 nan 0.000 0.515 45 E N -0.437 119.680 120.200 -0.140 0.000 2.352 45 E HA 0.417 4.766 4.350 -0.002 0.000 0.280 45 E C -1.856 174.735 176.600 -0.015 0.000 0.930 45 E CA -0.539 55.820 56.400 -0.069 0.000 0.765 45 E CB 2.340 31.990 29.700 -0.083 0.000 1.219 45 E HN -0.326 nan 8.360 nan 0.000 0.434 46 V N 5.138 125.094 119.914 0.071 0.000 2.482 46 V HA 0.547 4.665 4.120 -0.002 0.000 0.295 46 V C -0.533 175.648 176.094 0.145 0.000 1.026 46 V CA -0.499 61.867 62.300 0.112 0.000 0.856 46 V CB 1.338 33.206 31.823 0.075 0.000 1.001 46 V HN 0.606 nan 8.190 nan 0.000 0.424 47 I N 4.233 124.918 120.570 0.192 0.000 2.647 47 I HA 0.502 4.670 4.170 -0.002 0.000 0.295 47 I C -0.685 175.501 176.117 0.115 0.000 1.078 47 I CA -1.072 60.318 61.300 0.150 0.000 1.048 47 I CB 2.666 40.768 38.000 0.170 0.000 1.239 47 I HN 0.258 nan 8.210 nan 0.000 0.421 48 V N 6.994 126.961 119.914 0.088 0.000 2.364 48 V HA 0.233 4.351 4.120 -0.002 0.000 0.272 48 V C -1.844 174.291 176.094 0.068 0.000 1.036 48 V CA -1.368 60.984 62.300 0.086 0.000 0.880 48 V CB 1.083 32.955 31.823 0.082 0.000 0.991 48 V HN 0.571 nan 8.190 nan 0.000 0.460 49 P HA 0.298 nan 4.420 nan 0.000 0.235 49 P C -0.417 176.974 177.300 0.151 0.000 1.765 49 P CA 0.367 63.484 63.100 0.028 0.000 1.034 49 P CB 0.310 31.930 31.700 -0.135 0.000 1.984 50 A N 0.775 123.662 122.820 0.111 0.000 2.572 50 A HA 0.449 4.768 4.320 -0.002 0.000 0.295 50 A C -0.643 176.983 177.584 0.070 0.000 1.072 50 A CA -0.808 51.294 52.037 0.108 0.000 0.691 50 A CB 1.402 20.458 19.000 0.094 0.000 1.291 50 A HN 0.243 nan 8.150 nan 0.000 0.404 51 E N 1.060 121.295 120.200 0.057 0.000 2.338 51 E HA 0.248 4.596 4.350 -0.002 0.000 0.272 51 E C -0.531 176.087 176.600 0.030 0.000 1.029 51 E CA -0.159 56.264 56.400 0.038 0.000 0.872 51 E CB 0.558 30.276 29.700 0.029 0.000 1.015 51 E HN 0.592 nan 8.360 nan 0.000 0.417 52 E N 3.647 123.862 120.200 0.025 0.000 2.289 52 E HA 0.220 4.569 4.350 -0.002 0.000 0.278 52 E C -0.558 176.049 176.600 0.012 0.000 1.032 52 E CA 0.020 56.431 56.400 0.019 0.000 0.854 52 E CB 1.306 31.017 29.700 0.018 0.000 1.046 52 E HN 0.291 nan 8.360 nan 0.000 0.409 53 K N 1.126 121.530 120.400 0.006 0.000 2.482 53 K HA 0.498 4.816 4.320 -0.002 0.000 0.257 53 K C -1.268 175.326 176.600 -0.010 0.000 0.969 53 K CA -0.903 55.384 56.287 0.001 0.000 0.842 53 K CB 2.362 34.865 32.500 0.004 0.000 1.359 53 K HN 0.177 nan 8.250 nan 0.000 0.441 54 V N 2.108 122.012 119.914 -0.018 0.000 2.384 54 V HA 0.279 4.397 4.120 -0.002 0.000 0.287 54 V C -0.431 175.637 176.094 -0.043 0.000 1.020 54 V CA -0.927 61.346 62.300 -0.044 0.000 0.850 54 V CB 1.488 33.275 31.823 -0.060 0.000 0.987 54 V HN 0.426 nan 8.190 nan 0.000 0.436 55 V N 6.694 126.572 119.914 -0.060 0.000 2.370 55 V HA 0.485 4.603 4.120 -0.002 0.000 0.279 55 V C -0.047 175.988 176.094 -0.099 0.000 1.029 55 V CA -0.300 61.971 62.300 -0.048 0.000 0.870 55 V CB 1.536 33.337 31.823 -0.037 0.000 0.984 55 V HN 0.671 nan 8.190 nan 0.000 0.451 56 I N 5.943 126.478 120.570 -0.058 0.000 2.378 56 I HA 0.577 4.745 4.170 -0.002 0.000 0.291 56 I C 0.138 176.252 176.117 -0.005 0.000 0.992 56 I CA -0.491 60.745 61.300 -0.107 0.000 1.154 56 I CB 1.500 39.470 38.000 -0.051 0.000 1.315 56 I HN 0.519 nan 8.210 nan 0.000 0.448 57 R N 4.326 124.816 120.500 -0.017 0.000 2.854 57 R HA 0.892 5.231 4.340 -0.002 0.000 0.271 57 R C -1.178 175.166 176.300 0.073 0.000 0.994 57 R CA -1.010 55.104 56.100 0.025 0.000 0.945 57 R CB 2.474 32.777 30.300 0.005 0.000 1.194 57 R HN 0.683 nan 8.270 nan 0.000 0.476 58 A N 1.416 124.277 122.820 0.068 0.000 2.402 58 A HA 0.273 4.592 4.320 -0.002 0.000 0.291 58 A C -0.679 176.934 177.584 0.049 0.000 1.051 58 A CA -0.587 51.499 52.037 0.081 0.000 0.716 58 A CB 1.262 20.320 19.000 0.098 0.000 1.223 58 A HN 0.853 nan 8.150 nan 0.000 0.425 59 Q N 1.251 121.078 119.800 0.045 0.000 2.435 59 Q HA -0.243 4.096 4.340 -0.002 0.000 0.312 59 Q C 1.029 177.042 176.000 0.021 0.000 1.333 59 Q CA 1.335 57.156 55.803 0.031 0.000 0.883 59 Q CB -1.800 26.953 28.738 0.026 0.000 1.170 59 Q HN 2.526 nan 8.270 nan 0.000 0.443 60 G N 0.117 108.930 108.800 0.021 0.000 2.153 60 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.252 60 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.252 60 G C -0.078 174.825 174.900 0.005 0.000 0.994 60 G CA 0.842 45.949 45.100 0.012 0.000 0.698 60 G HN 0.414 nan 8.290 nan 0.000 0.521 61 K N 0.381 120.784 120.400 0.006 0.000 2.397 61 K HA 0.505 4.823 4.320 -0.002 0.000 0.253 61 K C 0.027 176.621 176.600 -0.010 0.000 0.932 61 K CA -0.836 55.447 56.287 -0.005 0.000 0.795 61 K CB 1.225 33.721 32.500 -0.007 0.000 1.159 61 K HN 0.212 nan 8.250 nan 0.000 0.424 62 E N 3.893 124.078 120.200 -0.025 0.000 2.324 62 E HA 0.012 4.360 4.350 -0.002 0.000 0.271 62 E C -0.120 176.436 176.600 -0.073 0.000 1.028 62 E CA -0.118 56.260 56.400 -0.036 0.000 0.890 62 E CB 0.706 30.383 29.700 -0.039 0.000 1.004 62 E HN 0.492 nan 8.360 nan 0.000 0.431 63 K N 3.407 123.766 120.400 -0.069 0.000 2.306 63 K HA 0.106 4.425 4.320 -0.002 0.000 0.200 63 K C -0.305 175.964 176.600 -0.551 0.000 1.083 63 K CA 0.672 56.824 56.287 -0.225 0.000 0.959 63 K CB 0.476 32.964 32.500 -0.021 0.000 0.994 63 K HN 0.480 nan 8.250 nan 0.000 0.492 64 Y N -0.109 120.180 120.300 -0.018 0.000 2.534 64 Y HA 0.434 4.982 4.550 -0.003 0.000 0.345 64 Y C -0.398 175.481 175.900 -0.036 0.000 1.031 64 Y CA -1.042 57.046 58.100 -0.021 0.000 1.022 64 Y CB 2.372 40.822 38.460 -0.015 0.000 1.292 64 Y HN -0.207 nan 8.280 nan 0.000 0.459 65 R N 3.822 124.394 120.500 0.121 0.000 2.545 65 R HA 0.631 4.969 4.340 -0.002 0.000 0.289 65 R C -2.258 174.078 176.300 0.061 0.000 1.327 65 R CA -0.196 55.937 56.100 0.054 0.000 1.040 65 R CB 0.334 30.644 30.300 0.016 0.000 1.176 65 R HN 0.754 nan 8.270 nan 0.000 0.518 66 L N 1.429 122.681 121.223 0.049 0.000 2.341 66 L HA 0.490 4.828 4.340 -0.002 0.000 0.267 66 L C 0.304 177.183 176.870 0.015 0.000 1.009 66 L CA -1.180 53.682 54.840 0.037 0.000 0.819 66 L CB 1.988 44.064 42.059 0.030 0.000 1.323 66 L HN 0.462 nan 8.230 nan 0.000 0.425 67 S N 0.842 116.551 115.700 0.014 0.000 2.537 67 S HA 0.041 4.510 4.470 -0.002 0.000 0.286 67 S C 0.786 175.390 174.600 0.006 0.000 1.299 67 S CA -0.483 57.723 58.200 0.010 0.000 1.067 67 S CB 0.526 63.732 63.200 0.011 0.000 0.864 67 S HN 0.550 nan 8.310 nan 0.000 0.494 68 L N 4.695 125.921 121.223 0.005 0.000 2.141 68 L HA 0.269 4.608 4.340 -0.002 0.000 0.209 68 L C 1.148 178.022 176.870 0.007 0.000 1.094 68 L CA 1.609 56.452 54.840 0.004 0.000 0.763 68 L CB -0.415 41.647 42.059 0.005 0.000 0.908 68 L HN 0.560 nan 8.230 nan 0.000 0.437 69 K N 0.712 121.118 120.400 0.009 0.000 2.234 69 K HA 0.539 4.858 4.320 -0.002 0.000 0.282 69 K C -0.172 176.432 176.600 0.007 0.000 1.039 69 K CA 0.434 56.727 56.287 0.009 0.000 0.928 69 K CB 0.619 33.125 32.500 0.010 0.000 1.039 69 K HN 0.394 nan 8.250 nan 0.000 0.470 70 G N 2.189 110.993 108.800 0.006 0.000 2.313 70 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.296 70 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.296 70 G C 0.116 175.018 174.900 0.004 0.000 1.356 70 G CA -0.839 44.264 45.100 0.005 0.000 0.833 70 G HN 0.627 nan 8.290 nan 0.000 0.552 71 N N -0.018 118.684 118.700 0.003 0.000 2.149 71 N HA 0.254 4.993 4.740 -0.002 0.000 0.188 71 N C 0.717 176.228 175.510 0.002 0.000 1.019 71 N CA 1.453 54.505 53.050 0.002 0.000 0.857 71 N CB 0.055 38.543 38.487 0.001 0.000 0.997 71 N HN 1.631 nan 8.380 nan 0.000 0.426 72 A N 0.480 123.301 122.820 0.001 0.000 1.199 72 A HA 0.066 4.385 4.320 -0.002 0.000 0.353 72 A C -1.059 176.523 177.584 -0.003 0.000 0.186 72 A CA -0.728 51.310 52.037 0.002 0.000 0.365 72 A CB -0.593 18.409 19.000 0.002 0.000 1.884 72 A HN 0.141 nan 8.150 nan 0.000 0.390 73 R N 1.223 121.720 120.500 -0.005 0.000 2.670 73 R HA 0.659 4.997 4.340 -0.002 0.000 0.289 73 R C -1.509 174.784 176.300 -0.012 0.000 0.965 73 R CA -0.909 55.182 56.100 -0.015 0.000 0.899 73 R CB 1.896 32.180 30.300 -0.027 0.000 1.173 73 R HN 0.634 nan 8.270 nan 0.000 0.456 74 D N 1.494 121.882 120.400 -0.021 0.000 2.185 74 D HA 0.396 5.034 4.640 -0.002 0.000 0.247 74 D C -1.014 175.258 176.300 -0.048 0.000 1.027 74 D CA -0.421 53.571 54.000 -0.014 0.000 0.861 74 D CB 1.893 42.684 40.800 -0.016 0.000 1.202 74 D HN 0.196 nan 8.370 nan 0.000 0.453 75 I N 0.749 121.302 120.570 -0.027 0.000 2.499 75 I HA 0.352 4.520 4.170 -0.002 0.000 0.288 75 I C -1.176 174.947 176.117 0.010 0.000 1.048 75 I CA -0.232 61.013 61.300 -0.092 0.000 1.062 75 I CB 1.647 39.529 38.000 -0.197 0.000 1.238 75 I HN 0.117 nan 8.210 nan 0.000 0.426 76 S N 6.335 122.021 115.700 -0.022 0.000 2.451 76 S HA 0.821 5.289 4.470 -0.002 0.000 0.301 76 S C -0.732 173.921 174.600 0.088 0.000 1.116 76 S CA -0.607 57.607 58.200 0.024 0.000 1.093 76 S CB 1.471 64.672 63.200 0.001 0.000 1.017 76 S HN 0.622 nan 8.310 nan 0.000 0.482 77 V N 1.556 121.545 119.914 0.126 0.000 2.823 77 V HA 0.625 4.743 4.120 -0.002 0.000 0.312 77 V C -0.637 175.518 176.094 0.100 0.000 1.072 77 V CA -1.110 61.287 62.300 0.161 0.000 0.937 77 V CB 1.325 33.293 31.823 0.242 0.000 1.013 77 V HN 0.757 nan 8.190 nan 0.000 0.430 78 L N 3.742 125.018 121.223 0.088 0.000 2.313 78 L HA 0.647 4.985 4.340 -0.002 0.000 0.282 78 L C 1.110 178.015 176.870 0.058 0.000 1.092 78 L CA 0.580 55.454 54.840 0.057 0.000 0.831 78 L CB 0.937 43.023 42.059 0.046 0.000 1.159 78 L HN 1.070 nan 8.230 nan 0.000 0.442 79 G N 2.043 110.870 108.800 0.045 0.000 2.849 79 G HA2 0.153 4.112 3.960 -0.002 0.000 0.174 79 G HA3 0.153 4.112 3.960 -0.002 0.000 0.174 79 G C 0.610 175.529 174.900 0.031 0.000 1.370 79 G CA -0.330 44.797 45.100 0.045 0.000 1.040 79 G HN 0.646 nan 8.290 nan 0.000 0.582 80 K N -0.382 120.035 120.400 0.027 0.000 2.103 80 K HA 0.063 4.381 4.320 -0.002 0.000 0.204 80 K C 1.928 178.537 176.600 0.014 0.000 1.052 80 K CA 1.086 57.385 56.287 0.020 0.000 0.945 80 K CB -0.106 32.406 32.500 0.019 0.000 0.722 80 K HN 0.324 nan 8.250 nan 0.000 0.443 81 K N -1.289 119.118 120.400 0.012 0.000 2.399 81 K HA 0.191 4.509 4.320 -0.002 0.000 0.196 81 K C 0.680 177.282 176.600 0.004 0.000 1.117 81 K CA 0.386 56.678 56.287 0.007 0.000 0.965 81 K CB 1.608 34.110 32.500 0.004 0.000 0.983 81 K HN 0.258 nan 8.250 nan 0.000 0.531 82 G N 0.451 109.254 108.800 0.004 0.000 2.474 82 G HA2 0.204 4.163 3.960 -0.002 0.000 0.234 82 G HA3 0.204 4.163 3.960 -0.002 0.000 0.234 82 G C -1.631 173.268 174.900 -0.001 0.000 1.204 82 G CA -0.698 44.402 45.100 0.000 0.000 0.939 82 G HN -0.143 nan 8.290 nan 0.000 0.491 83 V N 1.272 121.178 119.914 -0.014 0.000 2.407 83 V HA 0.588 4.707 4.120 -0.002 0.000 0.278 83 V C -0.004 176.052 176.094 -0.065 0.000 1.037 83 V CA -0.244 62.042 62.300 -0.023 0.000 0.900 83 V CB 1.175 32.985 31.823 -0.022 0.000 0.983 83 V HN 0.672 nan 8.190 nan 0.000 0.459 84 T N 3.484 117.988 114.554 -0.083 0.000 2.758 84 T HA 0.387 4.736 4.350 -0.002 0.000 0.285 84 T C 0.077 174.604 174.700 -0.289 0.000 0.981 84 T CA -0.271 61.688 62.100 -0.234 0.000 0.965 84 T CB 1.088 69.775 68.868 -0.301 0.000 0.927 84 T HN 0.694 nan 8.240 nan 0.000 0.448 85 T N 4.158 118.511 114.554 -0.334 0.000 2.771 85 T HA 0.567 4.916 4.350 -0.002 0.000 0.281 85 T C -0.565 173.905 174.700 -0.382 0.000 0.982 85 T CA -0.352 61.602 62.100 -0.243 0.000 0.978 85 T CB 0.155 68.946 68.868 -0.128 0.000 0.930 85 T HN 0.319 nan 8.240 nan 0.000 0.447 86 F N 1.915 121.847 119.950 -0.030 0.000 2.458 86 F HA 0.614 5.142 4.527 0.001 0.000 0.330 86 F C 0.680 176.459 175.800 -0.035 0.000 1.082 86 F CA -1.211 56.774 58.000 -0.026 0.000 0.995 86 F CB 1.476 40.462 39.000 -0.023 0.000 1.170 86 F HN 0.283 nan 8.300 nan 0.000 0.478 87 R N 3.251 123.847 120.500 0.160 0.000 2.445 87 R HA 0.721 5.059 4.340 -0.002 0.000 0.308 87 R C -1.683 174.663 176.300 0.076 0.000 0.961 87 R CA -0.388 55.759 56.100 0.079 0.000 0.862 87 R CB 0.885 31.210 30.300 0.042 0.000 1.144 87 R HN 0.764 nan 8.270 nan 0.000 0.447 88 I N 5.206 125.801 120.570 0.042 0.000 2.418 88 I HA 0.267 4.436 4.170 -0.002 0.000 0.287 88 I C 0.177 176.304 176.117 0.016 0.000 1.008 88 I CA -0.331 60.984 61.300 0.026 0.000 1.104 88 I CB 1.869 39.874 38.000 0.009 0.000 1.264 88 I HN 0.860 nan 8.210 nan 0.000 0.438 89 E N 3.769 123.979 120.200 0.017 0.000 3.605 89 E HA 0.207 4.555 4.350 -0.002 0.000 0.221 89 E C -0.046 176.561 176.600 0.011 0.000 1.151 89 E CA -0.666 55.741 56.400 0.012 0.000 0.821 89 E CB 0.206 29.912 29.700 0.012 0.000 3.186 89 E HN 0.402 nan 8.360 nan 0.000 0.565 90 N N 1.276 119.984 118.700 0.012 0.000 3.058 90 N HA 0.150 4.888 4.740 -0.002 0.000 0.317 90 N C 0.218 175.736 175.510 0.014 0.000 1.266 90 N CA 0.413 53.470 53.050 0.012 0.000 1.145 90 N CB -0.179 38.315 38.487 0.012 0.000 1.426 90 N HN 0.640 nan 8.380 nan 0.000 0.561 91 G N 0.266 109.073 108.800 0.013 0.000 2.187 91 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.261 91 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.261 91 G C -0.105 174.804 174.900 0.015 0.000 1.000 91 G CA 0.267 45.376 45.100 0.014 0.000 0.718 91 G HN 0.510 nan 8.290 nan 0.000 0.519 92 E N -1.521 118.689 120.200 0.017 0.000 2.299 92 E HA 0.675 5.024 4.350 -0.002 0.000 0.265 92 E C -0.660 175.956 176.600 0.027 0.000 0.911 92 E CA -0.980 55.432 56.400 0.021 0.000 0.789 92 E CB 2.728 32.442 29.700 0.023 0.000 1.246 92 E HN 0.130 nan 8.360 nan 0.000 0.427 93 V N 2.013 121.947 119.914 0.034 0.000 2.588 93 V HA 0.478 4.596 4.120 -0.002 0.000 0.304 93 V C -0.483 175.663 176.094 0.086 0.000 1.042 93 V CA -0.728 61.605 62.300 0.055 0.000 0.877 93 V CB 1.594 33.434 31.823 0.027 0.000 0.996 93 V HN 0.691 nan 8.190 nan 0.000 0.425 94 K N 2.370 122.844 120.400 0.124 0.000 2.499 94 K HA 0.845 5.164 4.320 -0.002 0.000 0.277 94 K C -1.843 174.849 176.600 0.153 0.000 1.025 94 K CA -0.946 55.416 56.287 0.125 0.000 0.900 94 K CB 2.252 34.791 32.500 0.065 0.000 1.494 94 K HN 0.215 nan 8.250 nan 0.000 0.442 95 V N 2.044 121.997 119.914 0.065 0.000 2.439 95 V HA 0.093 4.211 4.120 -0.002 0.000 0.282 95 V C 1.018 177.062 176.094 -0.083 0.000 1.039 95 V CA -0.566 61.683 62.300 -0.086 0.000 0.913 95 V CB 1.357 33.092 31.823 -0.147 0.000 0.983 95 V HN 0.735 nan 8.190 nan 0.000 0.460 96 V N 2.742 122.586 119.914 -0.116 0.000 2.331 96 V HA 0.086 4.204 4.120 -0.002 0.000 0.242 96 V C 0.722 176.762 176.094 -0.090 0.000 1.034 96 V CA 1.390 63.643 62.300 -0.078 0.000 1.027 96 V CB -0.157 31.625 31.823 -0.068 0.000 0.667 96 V HN 1.018 nan 8.190 nan 0.000 0.457 97 E N -0.691 119.431 120.200 -0.129 0.000 2.412 97 E HA 0.569 4.917 4.350 -0.002 0.000 0.279 97 E C -1.044 175.465 176.600 -0.152 0.000 0.984 97 E CA -0.364 55.968 56.400 -0.112 0.000 0.788 97 E CB 2.289 31.943 29.700 -0.077 0.000 1.277 97 E HN 0.055 nan 8.360 nan 0.000 0.455 98 S N -0.105 115.527 115.700 -0.113 0.000 2.790 98 S HA 0.602 5.070 4.470 -0.002 0.000 0.292 98 S C -0.630 173.932 174.600 -0.063 0.000 1.197 98 S CA -0.061 58.073 58.200 -0.110 0.000 0.851 98 S CB 0.622 63.750 63.200 -0.121 0.000 1.217 98 S HN 0.849 nan 8.310 nan 0.000 0.526 99 V N 0.657 120.543 119.914 -0.047 0.000 3.185 99 V HA 0.527 4.646 4.120 -0.002 0.000 0.305 99 V C 0.433 176.512 176.094 -0.024 0.000 1.090 99 V CA -0.420 61.862 62.300 -0.029 0.000 1.107 99 V CB 0.299 32.111 31.823 -0.018 0.000 1.061 99 V HN 0.973 nan 8.190 nan 0.000 0.480 100 E N 1.328 121.518 120.200 -0.017 0.000 2.452 100 E HA 0.330 4.679 4.350 -0.002 0.000 0.261 100 E C 1.214 177.808 176.600 -0.010 0.000 0.987 100 E CA 0.904 57.295 56.400 -0.014 0.000 0.926 100 E CB 0.023 29.717 29.700 -0.010 0.000 0.934 100 E HN 1.662 nan 8.360 nan 0.000 0.452 101 G N 3.900 112.694 108.800 -0.009 0.000 2.176 101 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.253 101 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.253 101 G C -0.171 174.726 174.900 -0.005 0.000 0.979 101 G CA 0.205 45.302 45.100 -0.005 0.000 0.641 101 G HN 0.657 nan 8.290 nan 0.000 0.530 102 D N 1.044 121.438 120.400 -0.010 0.000 2.365 102 D HA 0.472 5.110 4.640 -0.002 0.000 0.237 102 D C 1.950 178.245 176.300 -0.009 0.000 1.190 102 D CA 0.584 54.578 54.000 -0.009 0.000 0.867 102 D CB 0.976 41.764 40.800 -0.020 0.000 1.050 102 D HN 0.295 nan 8.370 nan 0.000 0.491 103 T N -1.101 113.453 114.554 -0.000 0.000 3.051 103 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 103 T C 2.141 176.844 174.700 0.005 0.000 1.127 103 T CA 0.593 62.694 62.100 0.002 0.000 1.107 103 T CB -0.657 68.215 68.868 0.007 0.000 0.898 103 T HN 0.579 nan 8.240 nan 0.000 0.517 104 c N 1.601 120.205 118.600 0.008 0.000 2.432 104 c HA 0.112 4.681 4.570 -0.002 0.000 0.282 104 c C 2.691 176.782 174.090 0.001 0.000 1.388 104 c CA -0.070 56.271 56.329 0.019 0.000 1.777 104 c CB -1.974 40.557 42.510 0.035 0.000 1.882 104 c HN 0.551 nan 8.230 nan 0.000 0.520 105 V N 0.813 120.713 119.914 -0.022 0.000 2.688 105 V HA -0.153 3.965 4.120 -0.002 0.000 0.256 105 V C 1.491 177.577 176.094 -0.013 0.000 1.084 105 V CA 2.506 64.786 62.300 -0.033 0.000 1.103 105 V CB -1.252 30.547 31.823 -0.041 0.000 0.688 105 V HN 0.719 nan 8.190 nan 0.000 0.480 106 N N 0.745 119.444 118.700 -0.002 0.000 2.203 106 N HA 0.555 5.293 4.740 -0.002 0.000 0.207 106 N C 0.522 176.040 175.510 0.013 0.000 1.130 106 N CA 0.410 53.462 53.050 0.004 0.000 0.861 106 N CB 0.510 38.998 38.487 0.002 0.000 1.005 106 N HN 0.626 nan 8.380 nan 0.000 0.507 107 A N 2.434 125.267 122.820 0.021 0.000 2.477 107 A HA 0.229 4.547 4.320 -0.002 0.000 0.246 107 A C -1.868 175.735 177.584 0.031 0.000 1.078 107 A CA -0.934 51.120 52.037 0.029 0.000 0.770 107 A CB -0.086 18.940 19.000 0.044 0.000 1.011 107 A HN 0.065 nan 8.150 nan 0.000 0.494 108 P HA 0.172 nan 4.420 nan 0.000 0.268 108 P C -2.632 174.688 177.300 0.034 0.000 1.208 108 P CA -0.883 62.232 63.100 0.026 0.000 0.777 108 P CB -0.356 31.357 31.700 0.022 0.000 0.875 109 P HA 0.170 nan 4.420 nan 0.000 0.271 109 P C -0.114 177.206 177.300 0.033 0.000 1.216 109 P CA 0.099 63.222 63.100 0.037 0.000 0.776 109 P CB 0.450 32.169 31.700 0.032 0.000 0.881 110 I N -0.741 119.850 120.570 0.034 0.000 2.607 110 I HA 0.593 4.761 4.170 -0.002 0.000 0.305 110 I C 0.550 176.679 176.117 0.020 0.000 0.995 110 I CA -0.672 60.643 61.300 0.026 0.000 1.148 110 I CB 2.117 40.131 38.000 0.023 0.000 1.323 110 I HN 0.347 nan 8.210 nan 0.000 0.461 111 S N 1.521 117.231 115.700 0.017 0.000 2.648 111 S HA 0.343 4.811 4.470 -0.002 0.000 0.270 111 S C 0.074 174.684 174.600 0.016 0.000 1.034 111 S CA -0.581 57.629 58.200 0.016 0.000 1.376 111 S CB -0.082 63.129 63.200 0.018 0.000 1.227 111 S HN 0.729 nan 8.310 nan 0.000 0.676 112 K N 2.742 123.151 120.400 0.016 0.000 2.259 112 K HA 0.573 4.892 4.320 -0.002 0.000 0.252 112 K C -3.075 173.534 176.600 0.015 0.000 0.936 112 K CA -2.558 53.740 56.287 0.018 0.000 0.810 112 K CB 1.475 33.988 32.500 0.021 0.000 1.143 112 K HN 0.059 nan 8.250 nan 0.000 0.427 113 P HA -0.101 nan 4.420 nan 0.000 0.262 113 P C 0.538 177.846 177.300 0.013 0.000 1.182 113 P CA 0.958 64.067 63.100 0.014 0.000 0.761 113 P CB 0.706 32.418 31.700 0.019 0.000 0.795 114 G N 2.052 110.856 108.800 0.008 0.000 2.313 114 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.215 114 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.215 114 G C 0.159 175.063 174.900 0.007 0.000 1.023 114 G CA -0.387 44.718 45.100 0.008 0.000 0.626 114 G HN 0.578 nan 8.290 nan 0.000 0.503 115 Q N 1.039 120.843 119.800 0.008 0.000 2.394 115 Q HA 0.504 4.843 4.340 -0.002 0.000 0.248 115 Q C 0.289 176.290 176.000 0.002 0.000 0.992 115 Q CA 0.778 56.586 55.803 0.009 0.000 0.888 115 Q CB 0.798 29.543 28.738 0.012 0.000 1.257 115 Q HN 0.727 nan 8.270 nan 0.000 0.462 116 K N 0.007 120.412 120.400 0.008 0.000 2.556 116 K HA 0.604 4.923 4.320 -0.002 0.000 0.274 116 K C -1.488 175.128 176.600 0.026 0.000 0.966 116 K CA -0.755 55.534 56.287 0.004 0.000 0.865 116 K CB 1.254 33.755 32.500 0.001 0.000 1.444 116 K HN 0.462 nan 8.250 nan 0.000 0.433 117 I N 1.747 122.341 120.570 0.040 0.000 2.436 117 I HA 0.265 4.434 4.170 -0.002 0.000 0.289 117 I C -0.941 175.244 176.117 0.113 0.000 1.010 117 I CA -0.789 60.566 61.300 0.091 0.000 1.098 117 I CB 2.466 40.557 38.000 0.151 0.000 1.266 117 I HN 0.649 nan 8.210 nan 0.000 0.434 118 T N 4.838 119.449 114.554 0.096 0.000 2.786 118 T HA 0.254 4.603 4.350 -0.002 0.000 0.283 118 T C -0.492 174.264 174.700 0.093 0.000 0.992 118 T CA -0.298 61.858 62.100 0.093 0.000 0.954 118 T CB 0.714 69.616 68.868 0.057 0.000 0.934 118 T HN 0.516 nan 8.240 nan 0.000 0.440 119 c N 4.479 123.147 118.600 0.112 0.000 2.135 119 c HA 0.290 4.859 4.570 -0.002 0.000 0.345 119 c C 2.032 176.154 174.090 0.052 0.000 1.067 119 c CA -0.848 55.523 56.329 0.070 0.000 1.517 119 c CB -0.981 41.564 42.510 0.059 0.000 1.923 119 c HN 1.030 nan 8.230 nan 0.000 0.466 120 K N 1.784 122.207 120.400 0.038 0.000 2.147 120 K HA -0.178 4.141 4.320 -0.002 0.000 0.205 120 K C 1.830 178.445 176.600 0.024 0.000 1.049 120 K CA 1.756 58.061 56.287 0.030 0.000 0.936 120 K CB 0.165 32.679 32.500 0.024 0.000 0.722 120 K HN 0.629 nan 8.250 nan 0.000 0.446 121 E N 0.831 121.042 120.200 0.018 0.000 2.046 121 E HA -0.131 4.217 4.350 -0.002 0.000 0.190 121 E C 1.498 178.107 176.600 0.015 0.000 0.982 121 E CA 1.303 57.710 56.400 0.012 0.000 0.800 121 E CB -0.098 29.606 29.700 0.005 0.000 0.756 121 E HN 0.259 nan 8.360 nan 0.000 0.449 122 N N 0.286 118.996 118.700 0.017 0.000 2.412 122 N HA 0.011 4.749 4.740 -0.002 0.000 0.184 122 N C -0.611 174.922 175.510 0.038 0.000 1.101 122 N CA 0.333 53.396 53.050 0.021 0.000 0.881 122 N CB 0.175 38.669 38.487 0.011 0.000 0.969 122 N HN 0.068 nan 8.380 nan 0.000 0.459 123 K N -0.271 120.156 120.400 0.045 0.000 3.125 123 K HA -0.143 4.175 4.320 -0.002 0.000 0.268 123 K C -0.650 175.995 176.600 0.075 0.000 1.078 123 K CA 0.984 57.302 56.287 0.051 0.000 0.775 123 K CB -2.522 30.000 32.500 0.037 0.000 1.253 123 K HN 0.476 nan 8.250 nan 0.000 0.486 124 T N -1.510 113.110 114.554 0.111 0.000 2.930 124 T HA 0.705 5.053 4.350 -0.002 0.000 0.290 124 T C -0.530 174.303 174.700 0.221 0.000 1.052 124 T CA -0.845 61.363 62.100 0.179 0.000 1.017 124 T CB 2.789 71.812 68.868 0.258 0.000 1.137 124 T HN 0.311 nan 8.240 nan 0.000 0.511 125 E N -0.381 119.938 120.200 0.198 0.000 2.388 125 E HA 0.610 4.959 4.350 -0.002 0.000 0.280 125 E C -1.769 174.692 176.600 -0.232 0.000 1.019 125 E CA -1.603 54.846 56.400 0.082 0.000 0.806 125 E CB 1.299 31.024 29.700 0.041 0.000 1.246 125 E HN 0.923 nan 8.360 nan 0.000 0.443 126 A N 2.054 124.668 122.820 -0.342 0.000 2.343 126 A HA 0.701 5.019 4.320 -0.002 0.000 0.316 126 A C -0.998 176.474 177.584 -0.188 0.000 1.104 126 A CA -0.749 51.007 52.037 -0.469 0.000 0.768 126 A CB 1.523 20.084 19.000 -0.732 0.000 1.213 126 A HN 0.513 nan 8.150 nan 0.000 0.456 127 K N 2.523 122.840 120.400 -0.139 0.000 2.371 127 K HA 0.689 5.008 4.320 -0.002 0.000 0.251 127 K C -1.478 175.088 176.600 -0.058 0.000 0.934 127 K CA -0.574 55.672 56.287 -0.069 0.000 0.798 127 K CB 1.470 33.941 32.500 -0.048 0.000 1.204 127 K HN 0.696 nan 8.250 nan 0.000 0.427 128 I N 4.967 125.517 120.570 -0.033 0.000 2.331 128 I HA 0.259 4.428 4.170 -0.002 0.000 0.292 128 I C -0.011 176.099 176.117 -0.010 0.000 0.998 128 I CA -0.795 60.493 61.300 -0.020 0.000 1.267 128 I CB 1.379 39.373 38.000 -0.009 0.000 1.386 128 I HN 0.368 nan 8.210 nan 0.000 0.476 129 V N 4.897 124.806 119.914 -0.008 0.000 3.158 129 V HA 0.645 4.764 4.120 -0.002 0.000 0.311 129 V C -0.828 175.270 176.094 0.007 0.000 1.181 129 V CA -0.966 61.333 62.300 -0.001 0.000 1.054 129 V CB 2.232 34.051 31.823 -0.006 0.000 1.085 129 V HN 0.516 nan 8.190 nan 0.000 0.446 130 L N 1.348 122.578 121.223 0.012 0.000 2.329 130 L HA 0.586 4.925 4.340 -0.002 0.000 0.279 130 L C -0.930 175.951 176.870 0.019 0.000 1.014 130 L CA -0.397 54.456 54.840 0.021 0.000 0.814 130 L CB 1.748 43.826 42.059 0.032 0.000 1.257 130 L HN 0.811 nan 8.230 nan 0.000 0.424 131 D N 2.247 122.660 120.400 0.023 0.000 2.467 131 D HA 0.100 4.739 4.640 -0.002 0.000 0.220 131 D C -0.168 176.150 176.300 0.029 0.000 1.103 131 D CA -0.185 53.825 54.000 0.018 0.000 0.886 131 D CB 0.424 41.231 40.800 0.011 0.000 1.025 131 D HN 0.411 nan 8.370 nan 0.000 0.514 132 N N 3.353 122.072 118.700 0.032 0.000 2.843 132 N HA 0.031 4.770 4.740 -0.002 0.000 0.284 132 N C 1.219 176.745 175.510 0.027 0.000 1.274 132 N CA -0.151 52.929 53.050 0.050 0.000 1.045 132 N CB 0.537 39.059 38.487 0.057 0.000 1.370 132 N HN 0.353 nan 8.380 nan 0.000 0.525 133 K N 0.306 120.704 120.400 -0.004 0.000 2.166 133 K HA 0.096 4.414 4.320 -0.002 0.000 0.201 133 K C 1.339 177.877 176.600 -0.103 0.000 1.052 133 K CA 0.747 57.010 56.287 -0.040 0.000 0.969 133 K CB 0.277 32.749 32.500 -0.046 0.000 0.761 133 K HN 0.228 nan 8.250 nan 0.000 0.459 134 I N -0.242 120.223 120.570 -0.175 0.000 2.333 134 I HA -0.086 4.083 4.170 -0.002 0.000 0.246 134 I C 0.305 176.021 176.117 -0.669 0.000 1.106 134 I CA 0.859 61.869 61.300 -0.483 0.000 1.411 134 I CB 0.253 37.868 38.000 -0.642 0.000 1.082 134 I HN -0.017 nan 8.210 nan 0.000 0.420 135 F N 1.351 121.318 119.950 0.028 0.000 2.564 135 F HA 0.373 4.898 4.527 -0.003 0.000 0.329 135 F C -2.506 173.381 175.800 0.145 0.000 1.458 135 F CA -2.145 55.891 58.000 0.060 0.000 1.117 135 F CB 0.165 39.168 39.000 0.006 0.000 1.383 135 F HN -0.200 nan 8.300 nan 0.000 0.571 136 P HA 0.217 nan 4.420 nan 0.000 0.272 136 P C 0.904 178.343 177.300 0.233 0.000 1.223 136 P CA 0.519 63.731 63.100 0.187 0.000 0.784 136 P CB 1.037 32.799 31.700 0.104 0.000 0.923 137 G N -0.204 108.669 108.800 0.122 0.000 2.143 137 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.248 137 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.248 137 G C -0.587 174.198 174.900 -0.193 0.000 0.991 137 G CA -0.093 44.994 45.100 -0.021 0.000 0.689 137 G HN 0.479 nan 8.290 nan 0.000 0.522 138 Y N -0.666 119.694 120.300 0.101 0.000 2.534 138 Y HA 0.673 5.222 4.550 -0.003 0.000 0.345 138 Y C 0.445 176.388 175.900 0.072 0.000 1.031 138 Y CA -0.832 57.320 58.100 0.086 0.000 1.022 138 Y CB 1.735 40.238 38.460 0.071 0.000 1.292 138 Y HN 0.434 nan 8.280 nan 0.000 0.459 139 I N 0.475 121.188 120.570 0.240 0.000 2.934 139 I HA 0.753 4.922 4.170 -0.002 0.000 0.306 139 I C -1.836 174.400 176.117 0.197 0.000 1.110 139 I CA -1.146 60.261 61.300 0.178 0.000 1.019 139 I CB 2.481 40.565 38.000 0.140 0.000 1.227 139 I HN 0.442 nan 8.210 nan 0.000 0.434 140 L N 5.164 126.502 121.223 0.192 0.000 2.334 140 L HA 0.671 5.009 4.340 -0.002 0.000 0.276 140 L C -0.473 176.630 176.870 0.388 0.000 1.014 140 L CA -0.873 54.138 54.840 0.285 0.000 0.815 140 L CB 2.029 44.205 42.059 0.195 0.000 1.268 140 L HN 0.639 nan 8.230 nan 0.000 0.428 141 I N -0.614 120.187 120.570 0.384 0.000 2.608 141 I HA 0.542 4.711 4.170 -0.002 0.000 0.295 141 I C -0.975 175.091 176.117 -0.085 0.000 1.049 141 I CA -0.805 60.597 61.300 0.171 0.000 1.063 141 I CB 2.183 40.257 38.000 0.124 0.000 1.248 141 I HN 0.533 nan 8.210 nan 0.000 0.424 142 K N 4.723 124.786 120.400 -0.562 0.000 2.293 142 K HA 0.833 5.152 4.320 -0.002 0.000 0.267 142 K C -1.116 175.278 176.600 -0.343 0.000 1.010 142 K CA -0.347 55.397 56.287 -0.904 0.000 0.875 142 K CB 1.514 33.084 32.500 -1.548 0.000 1.106 142 K HN 0.960 nan 8.250 nan 0.000 0.450 143 A N 2.923 125.665 122.820 -0.131 0.000 2.602 143 A HA 0.279 4.598 4.320 -0.002 0.000 0.290 143 A C -1.852 175.797 177.584 0.107 0.000 1.114 143 A CA -0.757 51.287 52.037 0.013 0.000 0.683 143 A CB 1.104 20.132 19.000 0.048 0.000 1.281 143 A HN 0.821 nan 8.150 nan 0.000 0.416 144 H N 1.685 120.755 119.070 -0.001 0.000 2.690 144 H HA 0.481 5.036 4.556 -0.003 0.000 0.289 144 H C -0.785 174.525 175.328 -0.029 0.000 1.089 144 H CA -0.323 55.730 56.048 0.009 0.000 1.299 144 H CB 0.780 30.533 29.762 -0.015 0.000 1.405 144 H HN 0.632 nan 8.280 nan 0.000 0.463 145 M N 6.006 125.444 119.600 -0.270 0.000 2.200 145 M HA 0.149 4.628 4.480 -0.002 0.000 0.355 145 M C -0.569 175.586 176.300 -0.241 0.000 1.283 145 M CA 0.283 55.398 55.300 -0.308 0.000 1.124 145 M CB -0.122 32.159 32.600 -0.532 0.000 1.625 145 M HN 0.852 nan 8.290 nan 0.000 0.463 146 N N 1.332 119.969 118.700 -0.106 0.000 3.204 146 N HA 0.412 5.151 4.740 -0.002 0.000 0.285 146 N C -0.679 174.797 175.510 -0.056 0.000 1.536 146 N CA -0.955 52.070 53.050 -0.042 0.000 0.832 146 N CB 0.634 39.163 38.487 0.070 0.000 1.645 146 N HN 0.400 nan 8.380 nan 0.000 0.586 147 D N 0.225 120.604 120.400 -0.034 0.000 2.097 147 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 147 D C 1.515 177.794 176.300 -0.035 0.000 0.984 147 D CA 1.443 55.420 54.000 -0.038 0.000 0.826 147 D CB -0.094 40.692 40.800 -0.025 0.000 0.973 147 D HN 0.512 nan 8.370 nan 0.000 0.460 148 K N 0.078 120.465 120.400 -0.022 0.000 2.057 148 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 148 K C 2.045 178.628 176.600 -0.028 0.000 1.049 148 K CA 0.630 56.904 56.287 -0.020 0.000 0.931 148 K CB -0.174 32.319 32.500 -0.012 0.000 0.714 148 K HN 0.002 nan 8.250 nan 0.000 0.440 149 L N 1.447 122.651 121.223 -0.032 0.000 2.046 149 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 149 L C 1.944 178.774 176.870 -0.066 0.000 1.077 149 L CA 1.406 56.220 54.840 -0.044 0.000 0.747 149 L CB -0.460 41.572 42.059 -0.046 0.000 0.896 149 L HN 0.286 nan 8.230 nan 0.000 0.432 150 L N -1.402 119.770 121.223 -0.086 0.000 2.017 150 L HA -0.234 4.104 4.340 -0.002 0.000 0.208 150 L C 2.413 179.241 176.870 -0.070 0.000 1.073 150 L CA 1.439 56.219 54.840 -0.100 0.000 0.745 150 L CB -0.170 41.823 42.059 -0.111 0.000 0.894 150 L HN 0.324 nan 8.230 nan 0.000 0.432 151 M N -0.700 118.868 119.600 -0.053 0.000 2.229 151 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 151 M C 2.419 178.702 176.300 -0.029 0.000 1.063 151 M CA 1.680 56.958 55.300 -0.037 0.000 1.114 151 M CB -1.410 31.172 32.600 -0.029 0.000 1.387 151 M HN 0.372 nan 8.290 nan 0.000 0.420 152 A N 0.335 123.138 122.820 -0.028 0.000 1.930 152 A HA -0.084 4.234 4.320 -0.002 0.000 0.217 152 A C 2.258 179.831 177.584 -0.018 0.000 1.175 152 A CA 1.044 53.069 52.037 -0.020 0.000 0.627 152 A CB -0.713 18.276 19.000 -0.019 0.000 0.815 152 A HN 0.415 nan 8.150 nan 0.000 0.443 153 I N -0.165 120.390 120.570 -0.026 0.000 2.127 153 I HA -0.294 3.874 4.170 -0.002 0.000 0.241 153 I C 2.384 178.494 176.117 -0.012 0.000 1.075 153 I CA 1.831 63.119 61.300 -0.020 0.000 1.334 153 I CB -0.414 37.563 38.000 -0.039 0.000 1.040 153 I HN 0.427 nan 8.210 nan 0.000 0.405 154 E N 0.443 120.629 120.200 -0.024 0.000 2.338 154 E HA -0.181 4.167 4.350 -0.002 0.000 0.197 154 E C 1.579 178.189 176.600 0.017 0.000 1.007 154 E CA 0.750 57.145 56.400 -0.008 0.000 0.849 154 E CB 0.039 29.721 29.700 -0.030 0.000 0.774 154 E HN 0.454 nan 8.360 nan 0.000 0.506 155 K N 0.382 120.784 120.400 0.002 0.000 2.358 155 K HA 0.097 4.415 4.320 -0.002 0.000 0.197 155 K C -0.057 176.537 176.600 -0.010 0.000 1.025 155 K CA 0.050 56.337 56.287 -0.000 0.000 1.104 155 K CB 0.852 33.348 32.500 -0.007 0.000 0.855 155 K HN -0.090 nan 8.250 nan 0.000 0.531 156 T N 2.878 117.429 114.554 -0.005 0.000 2.814 156 T HA 0.054 4.403 4.350 -0.002 0.000 0.297 156 T C -1.859 172.819 174.700 -0.037 0.000 0.956 156 T CA -1.382 60.710 62.100 -0.013 0.000 1.123 156 T CB 1.138 70.010 68.868 0.006 0.000 0.902 156 T HN -0.068 nan 8.240 nan 0.000 0.528 157 P HA -0.226 nan 4.420 nan 0.000 0.224 157 P C 0.916 178.017 177.300 -0.332 0.000 1.153 157 P CA 1.581 64.521 63.100 -0.267 0.000 0.947 157 P CB 0.067 31.539 31.700 -0.379 0.000 0.790 158 H N -2.403 116.683 119.070 0.026 0.000 2.487 158 H HA 0.317 4.871 4.556 -0.002 0.000 0.290 158 H C -0.108 175.245 175.328 0.041 0.000 1.081 158 H CA -0.182 55.881 56.048 0.025 0.000 1.116 158 H CB -0.051 29.722 29.762 0.019 0.000 1.560 158 H HN 0.002 nan 8.280 nan 0.000 0.548 159 V N 1.632 121.618 119.914 0.119 0.000 2.435 159 V HA 0.154 4.272 4.120 -0.002 0.000 0.290 159 V C -0.539 175.663 176.094 0.179 0.000 1.030 159 V CA -0.783 61.589 62.300 0.121 0.000 0.881 159 V CB 2.074 33.944 31.823 0.078 0.000 0.983 159 V HN 0.100 nan 8.190 nan 0.000 0.445 160 F N 7.545 127.489 119.950 -0.010 0.000 2.434 160 F HA 0.703 5.228 4.527 -0.003 0.000 0.367 160 F C 0.304 176.090 175.800 -0.022 0.000 1.093 160 F CA -1.692 56.296 58.000 -0.019 0.000 1.085 160 F CB 0.294 39.276 39.000 -0.030 0.000 1.322 160 F HN 0.759 nan 8.300 nan 0.000 0.452 161 R N 3.201 123.573 120.500 -0.213 0.000 3.215 161 R HA -0.198 4.141 4.340 -0.002 0.000 0.268 161 R C -3.096 173.101 176.300 -0.172 0.000 0.907 161 R CA 0.035 55.963 56.100 -0.287 0.000 0.921 161 R CB -2.247 27.730 30.300 -0.538 0.000 1.117 161 R HN 0.370 nan 8.270 nan 0.000 0.314 162 P HA 0.170 nan 4.420 nan 0.000 0.276 162 P C -0.501 176.779 177.300 -0.034 0.000 1.252 162 P CA -0.742 62.341 63.100 -0.029 0.000 0.802 162 P CB 0.636 32.310 31.700 -0.044 0.000 1.035 163 V N 2.988 122.940 119.914 0.064 0.000 2.479 163 V HA 0.099 4.218 4.120 -0.002 0.000 0.281 163 V C 0.631 176.756 176.094 0.052 0.000 1.031 163 V CA 0.946 63.291 62.300 0.074 0.000 1.038 163 V CB -0.890 31.022 31.823 0.148 0.000 0.981 163 V HN 0.457 nan 8.190 nan 0.000 0.478 164 M N 4.944 124.550 119.600 0.010 0.000 2.591 164 M HA 0.616 5.095 4.480 -0.002 0.000 0.306 164 M C -1.200 175.105 176.300 0.009 0.000 1.190 164 M CA -0.781 54.520 55.300 0.002 0.000 0.889 164 M CB 2.670 35.245 32.600 -0.042 0.000 1.728 164 M HN 0.273 nan 8.290 nan 0.000 0.458 165 V N 1.123 121.044 119.914 0.013 0.000 2.487 165 V HA 0.543 4.662 4.120 -0.002 0.000 0.298 165 V C 0.633 176.728 176.094 0.003 0.000 1.028 165 V CA -0.190 62.117 62.300 0.011 0.000 0.860 165 V CB 1.457 33.291 31.823 0.019 0.000 0.991 165 V HN 1.111 nan 8.190 nan 0.000 0.427 166 G N 3.825 112.624 108.800 -0.001 0.000 2.341 166 G HA2 0.006 3.965 3.960 -0.002 0.000 0.292 166 G HA3 0.006 3.965 3.960 -0.002 0.000 0.292 166 G C 1.211 176.103 174.900 -0.014 0.000 1.021 166 G CA 0.860 45.957 45.100 -0.005 0.000 0.905 166 G HN 2.330 nan 8.290 nan 0.000 0.508 167 G N -1.536 107.250 108.800 -0.024 0.000 2.184 167 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.264 167 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.264 167 G C 0.340 175.214 174.900 -0.043 0.000 0.975 167 G CA 1.077 46.154 45.100 -0.038 0.000 0.642 167 G HN 1.090 nan 8.290 nan 0.000 0.536 168 K N 1.371 121.755 120.400 -0.028 0.000 2.263 168 K HA 0.432 4.750 4.320 -0.002 0.000 0.272 168 K C -2.702 173.895 176.600 -0.004 0.000 1.033 168 K CA -2.021 54.252 56.287 -0.024 0.000 0.884 168 K CB 1.844 34.341 32.500 -0.005 0.000 1.107 168 K HN 0.001 nan 8.250 nan 0.000 0.460 169 P HA -0.073 nan 4.420 nan 0.000 0.262 169 P C -0.549 176.885 177.300 0.223 0.000 1.182 169 P CA -0.107 63.008 63.100 0.026 0.000 0.761 169 P CB 0.465 32.009 31.700 -0.260 0.000 0.795 170 V N 7.092 127.149 119.914 0.238 0.000 2.385 170 V HA 0.217 4.335 4.120 -0.002 0.000 0.269 170 V C -1.884 174.299 176.094 0.148 0.000 1.043 170 V CA -1.661 60.744 62.300 0.175 0.000 0.906 170 V CB 0.697 32.577 31.823 0.096 0.000 0.995 170 V HN 0.523 nan 8.190 nan 0.000 0.467 171 P HA 0.329 nan 4.420 nan 0.000 0.275 171 P C -0.748 176.460 177.300 -0.154 0.000 1.228 171 P CA -0.230 62.685 63.100 -0.309 0.000 0.786 171 P CB 0.639 32.189 31.700 -0.249 0.000 0.927 172 L N 2.795 123.923 121.223 -0.158 0.000 2.317 172 L HA 0.435 4.774 4.340 -0.002 0.000 0.281 172 L C 0.971 177.813 176.870 -0.047 0.000 1.024 172 L CA -1.227 53.563 54.840 -0.082 0.000 0.810 172 L CB 0.975 42.982 42.059 -0.087 0.000 1.240 172 L HN 0.327 nan 8.230 nan 0.000 0.427 173 K N 1.347 121.717 120.400 -0.051 0.000 2.258 173 K HA 0.028 4.347 4.320 -0.002 0.000 0.264 173 K C 0.617 177.193 176.600 -0.041 0.000 1.007 173 K CA -0.221 56.051 56.287 -0.025 0.000 0.941 173 K CB 1.019 33.502 32.500 -0.030 0.000 0.966 173 K HN 0.546 nan 8.250 nan 0.000 0.480 174 E N 1.427 121.637 120.200 0.015 0.000 2.114 174 E HA -0.284 4.065 4.350 -0.002 0.000 0.199 174 E C 1.642 178.177 176.600 -0.108 0.000 1.008 174 E CA 2.146 58.542 56.400 -0.007 0.000 0.810 174 E CB -0.054 29.681 29.700 0.058 0.000 0.739 174 E HN 0.789 nan 8.360 nan 0.000 0.456 175 E N -0.107 120.047 120.200 -0.076 0.000 2.110 175 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 175 E C 2.015 178.542 176.600 -0.121 0.000 0.988 175 E CA 1.392 57.742 56.400 -0.083 0.000 0.804 175 E CB -0.146 29.522 29.700 -0.053 0.000 0.745 175 E HN 0.441 nan 8.360 nan 0.000 0.458 176 E N -0.377 119.739 120.200 -0.140 0.000 2.152 176 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 176 E C 2.010 178.457 176.600 -0.254 0.000 0.983 176 E CA 0.869 57.171 56.400 -0.164 0.000 0.818 176 E CB 0.289 29.903 29.700 -0.143 0.000 0.758 176 E HN 0.151 nan 8.360 nan 0.000 0.467 177 V N 1.068 120.765 119.914 -0.361 0.000 2.307 177 V HA -0.256 3.862 4.120 -0.002 0.000 0.245 177 V C 2.531 178.371 176.094 -0.423 0.000 1.045 177 V CA 2.089 64.057 62.300 -0.553 0.000 1.024 177 V CB -0.607 30.580 31.823 -1.060 0.000 0.651 177 V HN 0.342 nan 8.190 nan 0.000 0.449 178 Q N 0.286 119.897 119.800 -0.314 0.000 2.135 178 Q HA -0.260 4.078 4.340 -0.002 0.000 0.204 178 Q C 2.254 178.165 176.000 -0.148 0.000 0.981 178 Q CA 2.174 57.858 55.803 -0.199 0.000 0.856 178 Q CB -0.277 28.380 28.738 -0.134 0.000 0.902 178 Q HN 0.793 nan 8.270 nan 0.000 0.425 179 N N -0.041 118.572 118.700 -0.143 0.000 2.058 179 N HA -0.194 4.544 4.740 -0.002 0.000 0.191 179 N C 2.027 177.487 175.510 -0.082 0.000 1.037 179 N CA 1.484 54.478 53.050 -0.094 0.000 0.848 179 N CB -0.182 38.254 38.487 -0.085 0.000 1.021 179 N HN 0.396 nan 8.380 nan 0.000 0.422 180 I N -0.597 119.872 120.570 -0.168 0.000 2.394 180 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 180 I C 1.856 177.901 176.117 -0.120 0.000 1.136 180 I CA 1.155 62.337 61.300 -0.196 0.000 1.425 180 I CB -0.317 37.296 38.000 -0.645 0.000 1.079 180 I HN 0.130 nan 8.210 nan 0.000 0.425 181 L N 0.733 121.854 121.223 -0.169 0.000 2.291 181 L HA -0.033 4.306 4.340 -0.002 0.000 0.214 181 L C 1.946 178.795 176.870 -0.035 0.000 1.120 181 L CA 1.232 56.007 54.840 -0.109 0.000 0.799 181 L CB -0.815 41.150 42.059 -0.156 0.000 0.925 181 L HN 0.412 nan 8.230 nan 0.000 0.446 182 N N -0.684 117.997 118.700 -0.031 0.000 2.463 182 N HA -0.152 4.587 4.740 -0.002 0.000 0.181 182 N C 1.661 177.185 175.510 0.024 0.000 1.078 182 N CA 0.111 53.156 53.050 -0.008 0.000 0.902 182 N CB 0.229 38.703 38.487 -0.020 0.000 0.970 182 N HN 0.366 nan 8.380 nan 0.000 0.451 183 Q N 0.731 120.573 119.800 0.070 0.000 2.408 183 Q HA 0.127 4.465 4.340 -0.002 0.000 0.205 183 Q C 0.748 176.810 176.000 0.105 0.000 0.919 183 Q CA 0.428 56.291 55.803 0.099 0.000 0.932 183 Q CB 0.461 29.310 28.738 0.186 0.000 1.058 183 Q HN 0.374 nan 8.270 nan 0.000 0.517 184 I N 0.131 120.772 120.570 0.118 0.000 3.816 184 I HA 0.195 4.363 4.170 -0.002 0.000 0.334 184 I C 0.794 176.939 176.117 0.047 0.000 1.551 184 I CA -0.055 61.305 61.300 0.100 0.000 1.153 184 I CB 0.369 38.451 38.000 0.138 0.000 1.197 184 I HN 0.011 nan 8.210 nan 0.000 0.439 185 K N 1.289 121.708 120.400 0.031 0.000 2.722 185 K HA 0.319 4.638 4.320 -0.002 0.000 0.239 185 K C -0.094 176.512 176.600 0.011 0.000 1.658 185 K CA -0.284 56.013 56.287 0.016 0.000 0.908 185 K CB 0.712 33.217 32.500 0.008 0.000 2.016 185 K HN 0.109 nan 8.250 nan 0.000 0.370 186 R N 0.000 120.504 120.500 0.007 0.000 2.786 186 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 186 R CA 0.000 56.102 56.100 0.003 0.000 0.921 186 R CB 0.000 30.301 30.300 0.002 0.000 0.687 186 R HN 0.000 nan 8.270 nan 0.000 0.535