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 2pg2_1_A DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 16 G C 0.000 174.887 174.900 -0.021 0.000 0.946 16 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 17 K N 1.095 121.483 120.400 -0.019 0.000 1.698 17 K HA -0.080 4.243 4.320 0.006 0.000 1.048 17 K C -0.878 175.718 176.600 -0.006 0.000 0.730 17 K CA -0.047 56.230 56.287 -0.017 0.000 0.863 17 K CB -1.386 31.099 32.500 -0.024 0.000 3.467 17 K HN 0.533 nan 8.250 nan 0.000 0.113 18 N N 3.164 121.859 118.700 -0.009 0.000 2.395 18 N HA 0.056 4.800 4.740 0.006 0.000 0.246 18 N C 0.788 176.303 175.510 0.008 0.000 1.246 18 N CA 0.170 53.216 53.050 -0.007 0.000 0.879 18 N CB 0.587 39.062 38.487 -0.020 0.000 1.098 18 N HN 0.318 nan 8.380 nan 0.000 0.444 19 I N 1.999 122.579 120.570 0.016 0.000 2.775 19 I HA -0.134 4.039 4.170 0.006 0.000 0.290 19 I C 0.817 176.961 176.117 0.044 0.000 1.203 19 I CA 0.690 62.016 61.300 0.044 0.000 1.433 19 I CB 0.203 38.232 38.000 0.049 0.000 1.354 19 I HN 0.303 nan 8.210 nan 0.000 0.579 20 Q N 4.929 124.767 119.800 0.065 0.000 2.256 20 Q HA 0.482 4.825 4.340 0.006 0.000 0.254 20 Q C -1.064 175.001 176.000 0.107 0.000 0.916 20 Q CA -0.534 55.313 55.803 0.074 0.000 0.932 20 Q CB 2.275 31.054 28.738 0.068 0.000 1.207 20 Q HN 0.418 nan 8.270 nan 0.000 0.426 21 V N 3.231 123.225 119.914 0.132 0.000 2.487 21 V HA 0.498 4.622 4.120 0.006 0.000 0.298 21 V C -0.357 175.844 176.094 0.178 0.000 1.028 21 V CA -0.801 61.601 62.300 0.170 0.000 0.860 21 V CB 1.660 33.628 31.823 0.241 0.000 0.991 21 V HN 0.608 nan 8.190 nan 0.000 0.427 22 V N 3.467 123.444 119.914 0.105 0.000 2.769 22 V HA 0.862 4.986 4.120 0.006 0.000 0.312 22 V C -0.694 175.361 176.094 -0.066 0.000 1.061 22 V CA -0.643 61.701 62.300 0.073 0.000 0.931 22 V CB 2.100 34.052 31.823 0.215 0.000 1.010 22 V HN 0.493 nan 8.190 nan 0.000 0.433 23 V N 4.578 124.402 119.914 -0.150 0.000 2.513 23 V HA 0.657 4.781 4.120 0.006 0.000 0.299 23 V C 0.033 176.145 176.094 0.030 0.000 1.035 23 V CA -0.614 61.555 62.300 -0.218 0.000 0.889 23 V CB 1.691 33.217 31.823 -0.497 0.000 0.988 23 V HN 1.054 nan 8.190 nan 0.000 0.440 24 R N 3.130 123.648 120.500 0.030 0.000 2.451 24 R HA 0.534 4.877 4.340 0.006 0.000 0.307 24 R C -1.188 175.119 176.300 0.013 0.000 0.965 24 R CA -0.358 55.795 56.100 0.088 0.000 0.865 24 R CB 1.359 31.705 30.300 0.076 0.000 1.174 24 R HN 0.789 nan 8.270 nan 0.000 0.455 25 C N 5.883 125.187 119.300 0.008 0.000 2.307 25 C HA 0.457 4.920 4.460 0.006 0.000 0.340 25 C C 0.539 175.485 174.990 -0.073 0.000 1.275 25 C CA -0.692 58.296 59.018 -0.050 0.000 1.811 25 C CB -0.045 27.658 27.740 -0.062 0.000 2.372 25 C HN 0.977 nan 8.230 nan 0.000 0.531 26 R N 7.047 127.479 120.500 -0.114 0.000 2.641 26 R HA 0.552 4.896 4.340 0.006 0.000 0.269 26 R C -2.518 173.658 176.300 -0.206 0.000 1.074 26 R CA -0.690 55.314 56.100 -0.159 0.000 1.133 26 R CB 0.045 30.239 30.300 -0.177 0.000 1.029 26 R HN 0.515 nan 8.270 nan 0.000 0.488 27 P HA 0.069 nan 4.420 nan 0.000 0.276 27 P C -0.710 176.487 177.300 -0.171 0.000 1.252 27 P CA -0.467 62.524 63.100 -0.183 0.000 0.802 27 P CB 0.457 32.100 31.700 -0.095 0.000 1.035 28 F N 1.089 121.010 119.950 -0.049 0.000 2.553 28 F HA -0.025 4.506 4.527 0.006 0.000 0.356 28 F C 1.828 177.591 175.800 -0.062 0.000 1.142 28 F CA 0.033 58.002 58.000 -0.052 0.000 1.322 28 F CB 0.087 39.061 39.000 -0.043 0.000 1.126 28 F HN 0.404 nan 8.300 nan 0.000 0.599 29 N N 1.970 120.770 118.700 0.168 0.000 2.443 29 N HA 0.142 4.885 4.740 0.006 0.000 0.294 29 N C 0.732 176.266 175.510 0.040 0.000 1.289 29 N CA -0.567 52.518 53.050 0.058 0.000 0.966 29 N CB 0.141 38.641 38.487 0.021 0.000 1.122 29 N HN 0.639 nan 8.380 nan 0.000 0.569 30 L N -1.365 119.864 121.223 0.010 0.000 2.017 30 L HA -0.155 4.189 4.340 0.006 0.000 0.208 30 L C 2.273 179.129 176.870 -0.024 0.000 1.073 30 L CA 1.969 56.806 54.840 -0.005 0.000 0.745 30 L CB -0.768 41.288 42.059 -0.005 0.000 0.894 30 L HN 0.803 nan 8.230 nan 0.000 0.432 31 A N -0.361 122.446 122.820 -0.022 0.000 1.873 31 A HA -0.238 4.085 4.320 0.006 0.000 0.215 31 A C 2.004 179.545 177.584 -0.072 0.000 1.186 31 A CA 1.695 53.709 52.037 -0.037 0.000 0.616 31 A CB -0.483 18.503 19.000 -0.023 0.000 0.823 31 A HN 0.513 nan 8.150 nan 0.000 0.442 32 E N -0.484 119.674 120.200 -0.069 0.000 2.110 32 E HA -0.175 4.179 4.350 0.006 0.000 0.193 32 E C 2.328 178.739 176.600 -0.316 0.000 0.988 32 E CA 1.096 57.388 56.400 -0.180 0.000 0.804 32 E CB -0.157 29.504 29.700 -0.065 0.000 0.745 32 E HN 0.523 nan 8.360 nan 0.000 0.458 33 R N 0.784 121.170 120.500 -0.190 0.000 2.075 33 R HA -0.117 4.227 4.340 0.006 0.000 0.232 33 R C 2.317 178.526 176.300 -0.152 0.000 1.126 33 R CA 1.265 57.259 56.100 -0.176 0.000 0.963 33 R CB -0.193 30.067 30.300 -0.067 0.000 0.858 33 R HN -0.057 nan 8.270 nan 0.000 0.435 34 K N 1.213 121.547 120.400 -0.109 0.000 2.044 34 K HA -0.143 4.181 4.320 0.006 0.000 0.210 34 K C 1.536 178.069 176.600 -0.112 0.000 1.049 34 K CA 1.869 58.103 56.287 -0.089 0.000 0.927 34 K CB -0.179 32.284 32.500 -0.062 0.000 0.713 34 K HN 0.172 nan 8.250 nan 0.000 0.443 35 A N -0.318 122.415 122.820 -0.144 0.000 2.276 35 A HA 0.151 4.475 4.320 0.006 0.000 0.212 35 A C 0.729 178.181 177.584 -0.220 0.000 1.230 35 A CA 0.764 52.709 52.037 -0.152 0.000 0.844 35 A CB -0.527 18.392 19.000 -0.136 0.000 0.860 35 A HN 0.383 nan 8.150 nan 0.000 0.486 36 S N -1.982 113.561 115.700 -0.261 0.000 3.521 36 S HA -0.204 4.269 4.470 0.006 0.000 0.362 36 S C 0.640 174.869 174.600 -0.619 0.000 1.044 36 S CA 0.442 58.427 58.200 -0.358 0.000 1.091 36 S CB -2.100 60.950 63.200 -0.251 0.000 0.908 36 S HN 1.922 nan 8.310 nan 0.000 0.473 37 A N 0.848 123.270 122.820 -0.663 0.000 2.561 37 A HA 0.392 4.715 4.320 0.006 0.000 0.234 37 A C 0.056 177.154 177.584 -0.809 0.000 1.055 37 A CA 0.640 52.211 52.037 -0.777 0.000 0.756 37 A CB 0.025 18.411 19.000 -1.022 0.000 0.986 37 A HN 0.767 nan 8.150 nan 0.000 0.505 38 H N 0.862 119.850 119.070 -0.136 0.000 2.466 38 H HA 0.445 5.004 4.556 0.005 0.000 0.338 38 H C 0.322 175.844 175.328 0.322 0.000 1.091 38 H CA -0.065 56.037 56.048 0.090 0.000 1.207 38 H CB 1.585 31.380 29.762 0.054 0.000 1.466 38 H HN 0.679 nan 8.280 nan 0.000 0.493 39 S N 2.075 118.105 115.700 0.550 0.000 2.562 39 S HA 0.055 4.528 4.470 0.006 0.000 0.281 39 S C 1.274 175.993 174.600 0.197 0.000 1.333 39 S CA -0.550 57.856 58.200 0.344 0.000 1.052 39 S CB 0.087 63.360 63.200 0.122 0.000 0.884 39 S HN 0.688 nan 8.310 nan 0.000 0.506 40 I N 2.542 123.193 120.570 0.134 0.000 3.956 40 I HA 0.439 4.612 4.170 0.006 0.000 0.333 40 I C -0.563 175.593 176.117 0.065 0.000 1.302 40 I CA -0.326 61.032 61.300 0.097 0.000 1.122 40 I CB 0.395 38.450 38.000 0.092 0.000 1.013 40 I HN 0.204 nan 8.210 nan 0.000 0.405 41 V N 1.886 121.824 119.914 0.041 0.000 2.495 41 V HA 0.426 4.549 4.120 0.006 0.000 0.298 41 V C -0.470 175.640 176.094 0.027 0.000 1.031 41 V CA -0.393 61.923 62.300 0.026 0.000 0.871 41 V CB 1.718 33.532 31.823 -0.015 0.000 0.988 41 V HN 0.260 nan 8.190 nan 0.000 0.432 42 E N 2.986 123.212 120.200 0.042 0.000 2.199 42 E HA 0.497 4.850 4.350 0.006 0.000 0.265 42 E C -1.443 175.184 176.600 0.044 0.000 0.882 42 E CA -0.470 55.953 56.400 0.039 0.000 0.759 42 E CB 1.888 31.613 29.700 0.042 0.000 1.148 42 E HN 0.644 nan 8.360 nan 0.000 0.412 43 C N 2.200 121.521 119.300 0.034 0.000 2.329 43 C HA 0.391 4.854 4.460 0.006 0.000 0.329 43 C C -0.242 174.765 174.990 0.027 0.000 1.275 43 C CA -0.728 58.312 59.018 0.036 0.000 1.726 43 C CB 0.474 28.230 27.740 0.027 0.000 2.291 43 C HN 0.677 nan 8.230 nan 0.000 0.514 44 D N 3.306 123.723 120.400 0.028 0.000 2.432 44 D HA 0.306 4.949 4.640 0.006 0.000 0.265 44 D C -1.794 174.504 176.300 -0.004 0.000 1.160 44 D CA -1.764 52.245 54.000 0.015 0.000 0.911 44 D CB 1.283 42.096 40.800 0.022 0.000 1.052 44 D HN 0.169 nan 8.370 nan 0.000 0.508 45 P HA -0.139 nan 4.420 nan 0.000 0.217 45 P C 1.626 178.887 177.300 -0.065 0.000 1.150 45 P CA 0.327 63.375 63.100 -0.087 0.000 0.832 45 P CB 0.518 32.143 31.700 -0.125 0.000 0.787 46 V N 0.336 120.229 119.914 -0.035 0.000 2.343 46 V HA -0.218 3.905 4.120 0.006 0.000 0.247 46 V C 2.001 178.085 176.094 -0.017 0.000 1.051 46 V CA 1.840 64.125 62.300 -0.025 0.000 1.036 46 V CB -0.676 31.140 31.823 -0.012 0.000 0.654 46 V HN 0.046 nan 8.190 nan 0.000 0.451 47 R N -0.403 120.093 120.500 -0.007 0.000 2.313 47 R HA 0.101 4.444 4.340 0.006 0.000 0.199 47 R C 0.703 177.011 176.300 0.013 0.000 0.958 47 R CA 0.176 56.278 56.100 0.003 0.000 1.047 47 R CB -0.134 30.172 30.300 0.008 0.000 0.955 47 R HN 0.488 nan 8.270 nan 0.000 0.481 48 K N 1.291 121.694 120.400 0.005 0.000 3.071 48 K HA -0.219 4.104 4.320 0.006 0.000 0.265 48 K C -0.407 176.257 176.600 0.106 0.000 1.060 48 K CA 0.908 57.212 56.287 0.030 0.000 0.767 48 K CB -1.124 31.397 32.500 0.034 0.000 1.241 48 K HN 0.406 nan 8.250 nan 0.000 0.486 49 E N 0.842 121.100 120.200 0.097 0.000 2.238 49 E HA 0.486 4.840 4.350 0.006 0.000 0.267 49 E C -1.346 175.354 176.600 0.166 0.000 0.887 49 E CA -0.910 55.575 56.400 0.142 0.000 0.769 49 E CB 2.170 31.917 29.700 0.077 0.000 1.187 49 E HN 0.086 nan 8.360 nan 0.000 0.416 50 V N 2.697 122.766 119.914 0.259 0.000 2.495 50 V HA 0.604 4.728 4.120 0.006 0.000 0.298 50 V C -1.193 175.035 176.094 0.223 0.000 1.031 50 V CA -0.287 62.142 62.300 0.215 0.000 0.871 50 V CB 1.711 33.644 31.823 0.183 0.000 0.988 50 V HN 0.590 nan 8.190 nan 0.000 0.432 51 S N 5.035 120.821 115.700 0.142 0.000 2.498 51 S HA 0.757 5.230 4.470 0.006 0.000 0.317 51 S C -0.933 173.733 174.600 0.111 0.000 1.090 51 S CA -0.504 57.765 58.200 0.115 0.000 1.089 51 S CB 1.229 64.468 63.200 0.064 0.000 0.997 51 S HN 0.904 nan 8.310 nan 0.000 0.470 52 V N 6.185 126.177 119.914 0.130 0.000 2.417 52 V HA 0.491 4.615 4.120 0.006 0.000 0.291 52 V C 0.418 176.560 176.094 0.081 0.000 1.024 52 V CA -0.930 61.439 62.300 0.114 0.000 0.861 52 V CB 1.380 33.297 31.823 0.157 0.000 0.985 52 V HN 0.851 nan 8.190 nan 0.000 0.436 53 R N 2.611 123.151 120.500 0.066 0.000 2.343 53 R HA 0.183 4.527 4.340 0.006 0.000 0.326 53 R C 1.098 177.431 176.300 0.054 0.000 1.055 53 R CA 0.586 56.718 56.100 0.052 0.000 0.961 53 R CB 0.621 30.951 30.300 0.051 0.000 0.978 53 R HN 0.963 nan 8.270 nan 0.000 0.443 54 T N -0.069 114.513 114.554 0.046 0.000 3.040 54 T HA 0.224 4.577 4.350 0.006 0.000 0.250 54 T C 0.972 175.694 174.700 0.036 0.000 1.058 54 T CA 0.239 62.367 62.100 0.046 0.000 0.988 54 T CB 0.885 69.780 68.868 0.045 0.000 0.993 54 T HN 0.539 nan 8.240 nan 0.000 0.519 55 G N 0.820 109.638 108.800 0.029 0.000 2.887 55 G HA2 0.586 4.549 3.960 0.006 0.000 0.210 55 G HA3 0.586 4.549 3.960 0.006 0.000 0.210 55 G C 0.916 175.830 174.900 0.024 0.000 1.964 55 G CA 0.161 45.275 45.100 0.023 0.000 0.738 55 G HN 0.380 nan 8.290 nan 0.000 0.790 56 G N -0.306 108.505 108.800 0.019 0.000 2.687 56 G HA2 0.429 4.392 3.960 0.006 0.000 0.222 56 G HA3 0.429 4.392 3.960 0.006 0.000 0.222 56 G C 0.383 175.291 174.900 0.014 0.000 1.445 56 G CA -0.149 44.961 45.100 0.017 0.000 0.836 56 G HN 0.343 nan 8.290 nan 0.000 0.598 57 L N 0.085 121.312 121.223 0.006 0.000 2.448 57 L HA 0.617 4.960 4.340 0.006 0.000 0.258 57 L C 1.528 178.390 176.870 -0.013 0.000 1.104 57 L CA -0.198 54.638 54.840 -0.005 0.000 0.800 57 L CB 1.727 43.781 42.059 -0.008 0.000 1.241 57 L HN 0.255 nan 8.230 nan 0.000 0.472 58 A N -0.590 122.210 122.820 -0.033 0.000 2.303 58 A HA 0.030 4.353 4.320 0.006 0.000 0.217 58 A C 1.196 178.759 177.584 -0.034 0.000 1.205 58 A CA 0.507 52.517 52.037 -0.045 0.000 0.875 58 A CB -0.246 18.694 19.000 -0.100 0.000 0.910 58 A HN 0.853 nan 8.150 nan 0.000 0.501 59 D N 0.241 120.625 120.400 -0.027 0.000 2.422 59 D HA 0.041 4.684 4.640 0.006 0.000 0.218 59 D C 0.511 176.804 176.300 -0.012 0.000 1.047 59 D CA 0.619 54.608 54.000 -0.019 0.000 0.885 59 D CB -0.043 40.746 40.800 -0.019 0.000 1.035 59 D HN 0.484 nan 8.370 nan 0.000 0.502 60 K N 0.189 120.583 120.400 -0.009 0.000 2.501 60 K HA 0.558 4.881 4.320 0.006 0.000 0.252 60 K C -1.325 175.273 176.600 -0.003 0.000 0.934 60 K CA -0.760 55.523 56.287 -0.006 0.000 0.797 60 K CB 2.326 34.823 32.500 -0.005 0.000 1.270 60 K HN -0.009 nan 8.250 nan 0.000 0.431 61 S N 0.733 116.433 115.700 -0.001 0.000 2.535 61 S HA 0.394 4.867 4.470 0.006 0.000 0.272 61 S C -0.774 173.828 174.600 0.003 0.000 1.149 61 S CA -0.704 57.498 58.200 0.003 0.000 0.888 61 S CB 1.315 64.519 63.200 0.007 0.000 1.110 61 S HN 0.812 nan 8.310 nan 0.000 0.463 62 S N 3.154 118.857 115.700 0.004 0.000 2.565 62 S HA 0.697 5.170 4.470 0.006 0.000 0.276 62 S C -0.150 174.453 174.600 0.006 0.000 1.326 62 S CA -0.784 57.417 58.200 0.001 0.000 1.045 62 S CB 0.335 63.536 63.200 0.002 0.000 0.918 62 S HN 0.864 nan 8.310 nan 0.000 0.505 63 R N 0.802 121.300 120.500 -0.002 0.000 2.744 63 R HA 0.481 4.824 4.340 0.006 0.000 0.279 63 R C -0.959 175.329 176.300 -0.020 0.000 0.977 63 R CA -0.821 55.282 56.100 0.004 0.000 0.906 63 R CB 2.124 32.428 30.300 0.008 0.000 1.197 63 R HN 0.622 nan 8.270 nan 0.000 0.463 64 K N 1.448 121.843 120.400 -0.007 0.000 2.244 64 K HA 0.318 4.642 4.320 0.006 0.000 0.260 64 K C -0.474 176.061 176.600 -0.108 0.000 0.951 64 K CA -0.492 55.741 56.287 -0.090 0.000 0.826 64 K CB 2.147 34.620 32.500 -0.045 0.000 1.108 64 K HN 0.665 nan 8.250 nan 0.000 0.433 65 T N -0.460 113.929 114.554 -0.275 0.000 2.885 65 T HA 0.600 4.953 4.350 0.006 0.000 0.285 65 T C -0.944 173.474 174.700 -0.471 0.000 1.019 65 T CA -0.668 61.317 62.100 -0.192 0.000 1.010 65 T CB 0.667 69.483 68.868 -0.087 0.000 1.022 65 T HN 0.396 nan 8.240 nan 0.000 0.466 66 Y N -0.241 120.016 120.300 -0.070 0.000 2.470 66 Y HA 0.563 5.116 4.550 0.004 0.000 0.341 66 Y C 0.208 176.024 175.900 -0.142 0.000 1.021 66 Y CA -0.949 57.010 58.100 -0.235 0.000 1.025 66 Y CB 2.709 41.082 38.460 -0.145 0.000 1.266 66 Y HN 0.752 nan 8.280 nan 0.000 0.448 67 T N 3.887 118.379 114.554 -0.103 0.000 2.797 67 T HA 0.653 5.006 4.350 0.006 0.000 0.279 67 T C -0.899 173.682 174.700 -0.199 0.000 0.991 67 T CA -0.490 61.599 62.100 -0.017 0.000 0.979 67 T CB 0.476 69.349 68.868 0.008 0.000 0.943 67 T HN 0.326 nan 8.240 nan 0.000 0.444 68 F N 0.285 120.316 119.950 0.135 0.000 2.712 68 F HA 0.403 4.931 4.527 0.002 0.000 0.367 68 F C 1.595 177.411 175.800 0.027 0.000 1.132 68 F CA -1.018 57.036 58.000 0.090 0.000 1.066 68 F CB 0.986 40.039 39.000 0.089 0.000 1.416 68 F HN 0.463 nan 8.300 nan 0.000 0.515 69 D N 0.153 120.694 120.400 0.235 0.000 2.149 69 D HA 0.003 4.646 4.640 0.006 0.000 0.201 69 D C 0.163 176.505 176.300 0.071 0.000 0.972 69 D CA 1.726 55.794 54.000 0.112 0.000 0.835 69 D CB 0.281 41.136 40.800 0.093 0.000 0.966 69 D HN 0.243 nan 8.370 nan 0.000 0.476 70 M N -0.261 119.383 119.600 0.075 0.000 2.578 70 M HA 0.322 4.805 4.480 0.006 0.000 0.276 70 M C -1.310 174.923 176.300 -0.112 0.000 1.245 70 M CA -0.749 54.499 55.300 -0.087 0.000 0.871 70 M CB 3.771 36.257 32.600 -0.191 0.000 1.722 70 M HN -0.343 nan 8.290 nan 0.000 0.473 71 V N 1.937 121.688 119.914 -0.273 0.000 2.638 71 V HA 0.725 4.848 4.120 0.006 0.000 0.306 71 V C -2.170 173.681 176.094 -0.405 0.000 1.052 71 V CA -0.335 61.846 62.300 -0.199 0.000 0.885 71 V CB 2.006 33.813 31.823 -0.027 0.000 0.999 71 V HN 0.706 nan 8.190 nan 0.000 0.424 72 F N 5.098 125.046 119.950 -0.002 0.000 2.460 72 F HA 0.772 5.302 4.527 0.004 0.000 0.341 72 F C 0.941 176.733 175.800 -0.012 0.000 1.130 72 F CA -0.118 57.883 58.000 0.002 0.000 0.962 72 F CB 2.000 41.003 39.000 0.006 0.000 1.171 72 F HN 0.703 nan 8.300 nan 0.000 0.436 73 G N 1.005 109.898 108.800 0.156 0.000 2.621 73 G HA2 0.404 4.367 3.960 0.006 0.000 0.271 73 G HA3 0.404 4.367 3.960 0.006 0.000 0.271 73 G C 0.984 175.915 174.900 0.052 0.000 1.236 73 G CA -0.140 45.004 45.100 0.073 0.000 0.958 73 G HN 0.840 nan 8.290 nan 0.000 0.512 74 A N -0.378 122.436 122.820 -0.010 0.000 1.986 74 A HA -0.126 4.198 4.320 0.006 0.000 0.220 74 A C 2.578 180.157 177.584 -0.009 0.000 1.171 74 A CA 2.815 54.823 52.037 -0.047 0.000 0.640 74 A CB -0.750 18.186 19.000 -0.108 0.000 0.811 74 A HN 1.299 nan 8.150 nan 0.000 0.451 75 S N -1.067 114.648 115.700 0.026 0.000 2.522 75 S HA 0.012 4.485 4.470 0.006 0.000 0.227 75 S C 0.773 175.408 174.600 0.058 0.000 0.986 75 S CA 0.734 58.959 58.200 0.040 0.000 0.929 75 S CB -0.884 62.345 63.200 0.048 0.000 0.769 75 S HN 0.389 nan 8.310 nan 0.000 0.529 76 T N 4.154 118.755 114.554 0.077 0.000 2.853 76 T HA 0.218 4.571 4.350 0.006 0.000 0.298 76 T C 0.169 174.896 174.700 0.045 0.000 0.978 76 T CA -0.049 62.103 62.100 0.086 0.000 1.152 76 T CB 0.415 69.355 68.868 0.120 0.000 0.914 76 T HN 0.224 nan 8.240 nan 0.000 0.539 77 K N 2.770 123.191 120.400 0.034 0.000 2.132 77 K HA 0.299 4.622 4.320 0.006 0.000 0.241 77 K C 1.524 178.122 176.600 -0.004 0.000 1.000 77 K CA -0.857 55.454 56.287 0.040 0.000 0.911 77 K CB 0.728 33.247 32.500 0.032 0.000 1.093 77 K HN 0.455 nan 8.250 nan 0.000 0.460 78 Q N 0.546 120.346 119.800 -0.001 0.000 2.096 78 Q HA -0.124 4.219 4.340 0.006 0.000 0.204 78 Q C 1.722 177.693 176.000 -0.047 0.000 0.982 78 Q CA 1.142 56.904 55.803 -0.069 0.000 0.850 78 Q CB -0.117 28.532 28.738 -0.148 0.000 0.901 78 Q HN 0.528 nan 8.270 nan 0.000 0.422 79 I N 1.745 122.298 120.570 -0.028 0.000 2.361 79 I HA -0.253 3.921 4.170 0.006 0.000 0.251 79 I C 1.030 177.187 176.117 0.067 0.000 1.133 79 I CA 1.450 62.773 61.300 0.037 0.000 1.413 79 I CB -0.316 37.689 38.000 0.010 0.000 1.073 79 I HN 0.129 nan 8.210 nan 0.000 0.424 80 D N 0.256 120.659 120.400 0.006 0.000 2.117 80 D HA -0.123 4.521 4.640 0.006 0.000 0.198 80 D C 2.310 178.542 176.300 -0.113 0.000 0.982 80 D CA 0.956 54.956 54.000 -0.000 0.000 0.828 80 D CB -0.196 40.617 40.800 0.022 0.000 0.967 80 D HN 0.232 nan 8.370 nan 0.000 0.464 81 V N 0.706 120.467 119.914 -0.255 0.000 2.358 81 V HA -0.250 3.873 4.120 0.006 0.000 0.246 81 V C 2.216 178.243 176.094 -0.111 0.000 1.047 81 V CA 1.338 63.413 62.300 -0.375 0.000 1.035 81 V CB -0.652 30.963 31.823 -0.346 0.000 0.658 81 V HN 0.210 nan 8.190 nan 0.000 0.452 82 Y N 1.265 121.487 120.300 -0.130 0.000 2.114 82 Y HA -0.261 4.292 4.550 0.005 0.000 0.284 82 Y C 2.796 178.677 175.900 -0.033 0.000 1.143 82 Y CA 1.915 59.972 58.100 -0.073 0.000 1.135 82 Y CB -0.121 38.298 38.460 -0.069 0.000 0.980 82 Y HN 0.054 nan 8.280 nan 0.000 0.499 83 R N -0.444 119.952 120.500 -0.173 0.000 2.081 83 R HA -0.124 4.219 4.340 0.006 0.000 0.235 83 R C 2.444 178.663 176.300 -0.136 0.000 1.131 83 R CA 1.717 57.683 56.100 -0.224 0.000 0.960 83 R CB -0.379 29.897 30.300 -0.040 0.000 0.856 83 R HN 0.235 nan 8.270 nan 0.000 0.436 84 S N -0.562 115.128 115.700 -0.016 0.000 2.439 84 S HA 0.023 4.496 4.470 0.006 0.000 0.224 84 S C 1.785 176.432 174.600 0.077 0.000 1.029 84 S CA 0.562 58.814 58.200 0.087 0.000 0.946 84 S CB 0.496 63.874 63.200 0.296 0.000 0.797 84 S HN 0.057 nan 8.310 nan 0.000 0.504 85 V N 0.143 120.076 119.914 0.032 0.000 2.854 85 V HA 0.114 4.238 4.120 0.006 0.000 0.236 85 V C 2.061 178.140 176.094 -0.024 0.000 1.157 85 V CA 0.537 62.862 62.300 0.042 0.000 1.187 85 V CB -0.299 31.565 31.823 0.069 0.000 0.949 85 V HN 0.243 nan 8.190 nan 0.000 0.488 86 V N -0.651 119.220 119.914 -0.072 0.000 2.379 86 V HA -0.229 3.894 4.120 0.006 0.000 0.245 86 V C 2.551 178.559 176.094 -0.143 0.000 1.044 86 V CA 2.015 64.278 62.300 -0.061 0.000 1.036 86 V CB -0.685 31.167 31.823 0.050 0.000 0.664 86 V HN 0.609 nan 8.190 nan 0.000 0.453 87 C N 0.354 119.452 119.300 -0.337 0.000 2.393 87 C HA -0.103 4.361 4.460 0.006 0.000 0.276 87 C C 0.708 175.615 174.990 -0.138 0.000 1.215 87 C CA 1.761 60.591 59.018 -0.313 0.000 1.743 87 C CB -1.979 25.512 27.740 -0.414 0.000 2.044 87 C HN 0.467 nan 8.230 nan 0.000 0.464 88 P HA -0.073 nan 4.420 nan 0.000 0.216 88 P C 1.405 178.686 177.300 -0.032 0.000 1.150 88 P CA 1.482 64.550 63.100 -0.053 0.000 0.837 88 P CB -0.213 31.465 31.700 -0.036 0.000 0.786 89 I N -1.476 119.078 120.570 -0.026 0.000 2.252 89 I HA -0.201 3.972 4.170 0.006 0.000 0.245 89 I C 2.223 178.342 176.117 0.003 0.000 1.102 89 I CA 0.957 62.254 61.300 -0.004 0.000 1.385 89 I CB -0.614 37.391 38.000 0.008 0.000 1.064 89 I HN -0.089 nan 8.210 nan 0.000 0.414 90 L N 0.729 121.949 121.223 -0.005 0.000 2.083 90 L HA -0.212 4.131 4.340 0.006 0.000 0.209 90 L C 1.882 178.750 176.870 -0.002 0.000 1.083 90 L CA 1.948 56.791 54.840 0.005 0.000 0.752 90 L CB -0.767 41.303 42.059 0.019 0.000 0.899 90 L HN 0.163 nan 8.230 nan 0.000 0.433 91 D N -0.325 120.068 120.400 -0.012 0.000 2.123 91 D HA -0.243 4.401 4.640 0.006 0.000 0.196 91 D C 2.043 178.358 176.300 0.024 0.000 0.992 91 D CA 1.488 55.484 54.000 -0.006 0.000 0.833 91 D CB 0.025 40.816 40.800 -0.016 0.000 0.954 91 D HN 0.550 nan 8.370 nan 0.000 0.455 92 E N 0.318 120.538 120.200 0.032 0.000 2.058 92 E HA -0.153 4.201 4.350 0.006 0.000 0.194 92 E C 2.128 178.817 176.600 0.148 0.000 0.997 92 E CA 0.942 57.392 56.400 0.084 0.000 0.801 92 E CB 0.122 29.837 29.700 0.025 0.000 0.746 92 E HN -0.010 nan 8.360 nan 0.000 0.450 93 V N 1.184 121.145 119.914 0.078 0.000 2.282 93 V HA -0.304 3.819 4.120 0.006 0.000 0.249 93 V C 2.364 178.465 176.094 0.011 0.000 1.057 93 V CA 1.989 64.319 62.300 0.048 0.000 1.032 93 V CB -0.464 31.370 31.823 0.019 0.000 0.645 93 V HN 0.371 nan 8.190 nan 0.000 0.447 94 I N -0.940 119.629 120.570 -0.003 0.000 2.567 94 I HA -0.259 3.915 4.170 0.006 0.000 0.257 94 I C 2.319 178.422 176.117 -0.023 0.000 1.184 94 I CA 1.482 62.760 61.300 -0.037 0.000 1.451 94 I CB -0.215 37.749 38.000 -0.060 0.000 1.089 94 I HN 0.298 nan 8.210 nan 0.000 0.441 95 M N -0.326 119.295 119.600 0.036 0.000 2.557 95 M HA 0.045 4.528 4.480 0.006 0.000 0.259 95 M C 1.257 177.492 176.300 -0.108 0.000 1.086 95 M CA 1.054 56.388 55.300 0.057 0.000 1.096 95 M CB 0.170 32.918 32.600 0.247 0.000 1.424 95 M HN 0.426 nan 8.290 nan 0.000 0.488 96 G N -0.324 108.379 108.800 -0.162 0.000 2.151 96 G HA2 -0.196 3.768 3.960 0.006 0.000 0.156 96 G HA3 -0.196 3.768 3.960 0.006 0.000 0.156 96 G C -0.598 173.979 174.900 -0.538 0.000 1.017 96 G CA -0.751 44.142 45.100 -0.344 0.000 0.686 96 G HN 0.359 nan 8.290 nan 0.000 0.503 97 Y N 0.095 120.371 120.300 -0.040 0.000 2.602 97 Y HA 0.693 5.246 4.550 0.005 0.000 0.330 97 Y C 0.500 176.379 175.900 -0.035 0.000 1.114 97 Y CA -1.278 56.802 58.100 -0.033 0.000 1.182 97 Y CB 1.119 39.565 38.460 -0.024 0.000 1.305 97 Y HN 0.072 nan 8.280 nan 0.000 0.502 98 N N 0.292 119.080 118.700 0.146 0.000 2.399 98 N HA 0.548 5.291 4.740 0.006 0.000 0.295 98 N C -1.467 174.080 175.510 0.062 0.000 1.048 98 N CA -0.215 52.872 53.050 0.063 0.000 0.886 98 N CB 1.539 40.045 38.487 0.032 0.000 1.185 98 N HN 0.488 nan 8.380 nan 0.000 0.487 99 C N 0.148 119.467 119.300 0.032 0.000 2.994 99 C HA 0.691 5.154 4.460 0.006 0.000 0.305 99 C C -0.107 174.875 174.990 -0.014 0.000 1.251 99 C CA -0.526 58.503 59.018 0.020 0.000 1.478 99 C CB 2.071 29.826 27.740 0.025 0.000 1.922 99 C HN 0.618 nan 8.230 nan 0.000 0.472 100 T N 2.144 116.678 114.554 -0.034 0.000 2.886 100 T HA 0.666 5.019 4.350 0.006 0.000 0.292 100 T C -0.995 173.637 174.700 -0.114 0.000 1.012 100 T CA -0.193 61.827 62.100 -0.132 0.000 0.982 100 T CB 0.951 69.683 68.868 -0.227 0.000 1.018 100 T HN 0.469 nan 8.240 nan 0.000 0.451 101 I N 3.050 123.531 120.570 -0.149 0.000 2.418 101 I HA 0.473 4.646 4.170 0.006 0.000 0.287 101 I C -0.967 175.089 176.117 -0.102 0.000 1.008 101 I CA -0.746 60.529 61.300 -0.043 0.000 1.104 101 I CB 1.312 39.323 38.000 0.019 0.000 1.264 101 I HN 0.492 nan 8.210 nan 0.000 0.438 102 F N 4.189 124.193 119.950 0.090 0.000 2.397 102 F HA 0.692 5.227 4.527 0.014 0.000 0.331 102 F C 0.642 176.508 175.800 0.111 0.000 1.090 102 F CA -0.519 57.546 58.000 0.110 0.000 1.065 102 F CB 1.525 40.605 39.000 0.134 0.000 1.184 102 F HN 0.403 nan 8.300 nan 0.000 0.499 103 A N 3.133 126.137 122.820 0.306 0.000 2.304 103 A HA 0.643 4.967 4.320 0.006 0.000 0.323 103 A C -1.963 175.763 177.584 0.237 0.000 1.195 103 A CA -0.513 51.653 52.037 0.215 0.000 0.826 103 A CB 0.498 19.572 19.000 0.123 0.000 1.184 103 A HN 0.733 nan 8.150 nan 0.000 0.496 104 Y N 1.299 121.635 120.300 0.059 0.000 2.457 104 Y HA 0.621 5.171 4.550 0.000 0.000 0.343 104 Y C 0.114 175.976 175.900 -0.063 0.000 0.994 104 Y CA 0.425 58.514 58.100 -0.018 0.000 1.031 104 Y CB 1.972 40.401 38.460 -0.052 0.000 1.246 104 Y HN 1.474 nan 8.280 nan 0.000 0.449 105 G N 4.309 112.683 108.800 -0.710 0.000 2.352 105 G HA2 0.205 4.168 3.960 0.006 0.000 0.302 105 G HA3 0.205 4.168 3.960 0.006 0.000 0.302 105 G C -1.958 172.712 174.900 -0.383 0.000 1.370 105 G CA -0.819 44.039 45.100 -0.405 0.000 0.918 105 G HN 0.873 nan 8.290 nan 0.000 0.610 106 Q N -0.220 119.437 119.800 -0.239 0.000 2.394 106 Q HA 0.538 4.881 4.340 0.006 0.000 0.248 106 Q C 0.050 175.966 176.000 -0.140 0.000 0.992 106 Q CA 0.078 55.769 55.803 -0.188 0.000 0.888 106 Q CB 0.527 29.193 28.738 -0.120 0.000 1.257 106 Q HN 0.427 nan 8.270 nan 0.000 0.462 107 T N 1.810 116.291 114.554 -0.123 0.000 2.891 107 T HA 0.253 4.606 4.350 0.006 0.000 0.296 107 T C 1.053 175.715 174.700 -0.063 0.000 1.025 107 T CA 1.162 63.210 62.100 -0.086 0.000 1.149 107 T CB -0.014 68.811 68.868 -0.073 0.000 1.007 107 T HN 1.006 nan 8.240 nan 0.000 0.528 108 G N 2.407 111.177 108.800 -0.050 0.000 2.176 108 G HA2 -0.296 3.668 3.960 0.006 0.000 0.232 108 G HA3 -0.296 3.668 3.960 0.006 0.000 0.232 108 G C 0.826 175.694 174.900 -0.053 0.000 0.986 108 G CA 0.566 45.641 45.100 -0.043 0.000 0.643 108 G HN 1.004 nan 8.290 nan 0.000 0.522 109 T N -2.363 112.156 114.554 -0.058 0.000 3.023 109 T HA 0.496 4.849 4.350 0.006 0.000 0.253 109 T C 1.869 176.538 174.700 -0.051 0.000 1.038 109 T CA 1.398 63.460 62.100 -0.064 0.000 0.962 109 T CB 0.870 69.697 68.868 -0.067 0.000 1.018 109 T HN 2.130 nan 8.240 nan 0.000 0.521 110 G N 1.611 110.400 108.800 -0.018 0.000 2.186 110 G HA2 -0.171 3.792 3.960 0.006 0.000 0.130 110 G HA3 -0.171 3.792 3.960 0.006 0.000 0.130 110 G C 0.582 175.543 174.900 0.102 0.000 1.031 110 G CA 0.078 45.209 45.100 0.052 0.000 0.697 110 G HN 0.446 nan 8.290 nan 0.000 0.494 111 K N -0.383 120.047 120.400 0.049 0.000 2.002 111 K HA -0.074 4.250 4.320 0.006 0.000 0.209 111 K C 2.552 179.188 176.600 0.061 0.000 1.048 111 K CA 1.975 58.291 56.287 0.048 0.000 0.930 111 K CB -0.261 32.245 32.500 0.010 0.000 0.714 111 K HN 0.310 nan 8.250 nan 0.000 0.438 112 T N 1.087 115.678 114.554 0.062 0.000 2.821 112 T HA -0.125 4.228 4.350 0.006 0.000 0.267 112 T C 1.501 176.242 174.700 0.068 0.000 1.046 112 T CA 0.999 63.130 62.100 0.051 0.000 1.139 112 T CB -0.331 68.565 68.868 0.047 0.000 0.871 112 T HN 0.172 nan 8.240 nan 0.000 0.454 113 F N 2.109 122.044 119.950 -0.024 0.000 2.095 113 F HA -0.191 4.339 4.527 0.004 0.000 0.298 113 F C 2.444 178.223 175.800 -0.034 0.000 1.104 113 F CA 1.470 59.454 58.000 -0.026 0.000 1.232 113 F CB -0.696 38.288 39.000 -0.027 0.000 0.987 113 F HN 0.060 nan 8.300 nan 0.000 0.475 114 T N 0.876 115.490 114.554 0.100 0.000 2.701 114 T HA -0.157 4.196 4.350 0.006 0.000 0.263 114 T C 1.966 176.617 174.700 -0.083 0.000 1.040 114 T CA 1.712 63.809 62.100 -0.004 0.000 1.147 114 T CB -0.154 68.750 68.868 0.060 0.000 0.865 114 T HN 0.134 nan 8.240 nan 0.000 0.426 115 M N 0.854 120.425 119.600 -0.047 0.000 2.254 115 M HA 0.106 4.590 4.480 0.006 0.000 0.265 115 M C 1.805 178.032 176.300 -0.123 0.000 1.066 115 M CA 1.427 56.689 55.300 -0.063 0.000 1.123 115 M CB -0.832 31.753 32.600 -0.024 0.000 1.388 115 M HN 0.364 nan 8.290 nan 0.000 0.425 116 E N -0.668 119.450 120.200 -0.135 0.000 2.288 116 E HA 0.383 4.736 4.350 0.006 0.000 0.200 116 E C 0.950 177.433 176.600 -0.195 0.000 0.880 116 E CA 0.370 56.675 56.400 -0.158 0.000 0.971 116 E CB 0.517 30.149 29.700 -0.114 0.000 0.954 116 E HN 0.443 nan 8.360 nan 0.000 0.489 117 G N 1.209 109.843 108.800 -0.277 0.000 2.660 117 G HA2 -0.198 3.765 3.960 0.006 0.000 0.215 117 G HA3 -0.198 3.765 3.960 0.006 0.000 0.215 117 G C -0.804 173.963 174.900 -0.221 0.000 1.345 117 G CA -0.299 44.524 45.100 -0.461 0.000 0.877 117 G HN 0.159 nan 8.290 nan 0.000 0.549 118 E N -0.635 119.464 120.200 -0.168 0.000 2.446 118 E HA 0.589 4.942 4.350 0.006 0.000 0.276 118 E C -0.526 176.091 176.600 0.028 0.000 0.969 118 E CA -1.234 55.171 56.400 0.009 0.000 0.800 118 E CB 1.279 31.058 29.700 0.131 0.000 1.341 118 E HN 0.432 nan 8.360 nan 0.000 0.460 119 R N 0.672 121.218 120.500 0.077 0.000 2.308 119 R HA 0.346 4.690 4.340 0.006 0.000 0.305 119 R C -0.416 175.948 176.300 0.106 0.000 1.053 119 R CA -0.432 55.726 56.100 0.095 0.000 0.957 119 R CB 0.796 31.165 30.300 0.116 0.000 1.022 119 R HN 0.412 nan 8.270 nan 0.000 0.461 120 S N 5.041 120.818 115.700 0.128 0.000 2.552 120 S HA 0.096 4.570 4.470 0.006 0.000 0.289 120 S C -1.714 172.963 174.600 0.128 0.000 1.304 120 S CA -0.662 57.636 58.200 0.163 0.000 1.063 120 S CB 0.149 63.533 63.200 0.308 0.000 0.848 120 S HN 0.411 nan 8.310 nan 0.000 0.499 121 P HA 0.119 nan 4.420 nan 0.000 0.271 121 P C 0.182 177.506 177.300 0.041 0.000 1.233 121 P CA -0.074 63.064 63.100 0.064 0.000 0.789 121 P CB 0.143 31.875 31.700 0.052 0.000 0.951 122 N N 0.701 119.417 118.700 0.027 0.000 2.741 122 N HA -0.212 4.531 4.740 0.006 0.000 0.250 122 N C -0.352 175.153 175.510 -0.008 0.000 1.115 122 N CA 1.375 54.428 53.050 0.006 0.000 0.724 122 N CB -1.808 36.676 38.487 -0.006 0.000 1.090 122 N HN 0.643 nan 8.380 nan 0.000 0.558 123 E N -1.686 118.520 120.200 0.010 0.000 2.440 123 E HA -0.343 4.010 4.350 0.006 0.000 0.246 123 E C 0.636 177.206 176.600 -0.050 0.000 1.165 123 E CA 0.915 57.315 56.400 0.001 0.000 0.726 123 E CB -1.226 28.472 29.700 -0.002 0.000 1.271 123 E HN 0.799 nan 8.360 nan 0.000 0.397 124 E N -0.453 119.696 120.200 -0.084 0.000 2.153 124 E HA -0.137 4.217 4.350 0.006 0.000 0.194 124 E C 0.083 176.399 176.600 -0.474 0.000 0.988 124 E CA 1.111 57.335 56.400 -0.292 0.000 0.811 124 E CB 0.273 29.755 29.700 -0.363 0.000 0.746 124 E HN 0.385 nan 8.360 nan 0.000 0.466 125 Y N -0.431 119.847 120.300 -0.038 0.000 2.570 125 Y HA 0.226 4.779 4.550 0.006 0.000 0.345 125 Y C 0.388 176.240 175.900 -0.080 0.000 1.014 125 Y CA -0.982 57.079 58.100 -0.065 0.000 1.063 125 Y CB 1.696 40.111 38.460 -0.075 0.000 1.272 125 Y HN -0.162 nan 8.280 nan 0.000 0.477 126 T N -1.546 113.048 114.554 0.067 0.000 2.813 126 T HA -0.018 4.336 4.350 0.006 0.000 0.297 126 T C 1.118 175.757 174.700 -0.102 0.000 1.036 126 T CA -0.599 61.467 62.100 -0.056 0.000 1.044 126 T CB 0.568 69.348 68.868 -0.147 0.000 0.993 126 T HN 0.940 nan 8.240 nan 0.000 0.535 127 W N 1.568 122.706 121.300 -0.270 0.000 2.363 127 W HA -0.104 4.560 4.660 0.005 0.000 0.296 127 W C 1.208 177.606 176.519 -0.202 0.000 1.212 127 W CA 1.284 58.452 57.345 -0.296 0.000 1.260 127 W CB -0.968 28.150 29.460 -0.569 0.000 1.131 127 W HN 0.837 nan 8.180 nan 0.000 0.530 128 E N 0.928 120.434 120.200 -1.155 0.000 2.160 128 E HA -0.203 4.150 4.350 0.006 0.000 0.195 128 E C 1.416 177.577 176.600 -0.731 0.000 0.991 128 E CA 1.654 57.308 56.400 -1.243 0.000 0.810 128 E CB -0.345 28.664 29.700 -1.152 0.000 0.742 128 E HN 0.554 nan 8.360 nan 0.000 0.466 129 E N 0.535 120.453 120.200 -0.471 0.000 2.526 129 E HA 0.020 4.373 4.350 0.006 0.000 0.208 129 E C -0.086 176.245 176.600 -0.449 0.000 0.997 129 E CA -0.274 55.908 56.400 -0.364 0.000 0.961 129 E CB 0.461 30.050 29.700 -0.186 0.000 1.030 129 E HN 0.038 nan 8.360 nan 0.000 0.483 130 D N 1.913 122.085 120.400 -0.381 0.000 2.401 130 D HA -0.001 4.643 4.640 0.006 0.000 0.254 130 D C -1.669 174.350 176.300 -0.469 0.000 1.192 130 D CA -1.858 51.860 54.000 -0.470 0.000 0.885 130 D CB 1.330 42.040 40.800 -0.151 0.000 1.147 130 D HN -0.103 nan 8.370 nan 0.000 0.478 131 P HA -0.070 nan 4.420 nan 0.000 0.219 131 P C 1.241 178.413 177.300 -0.214 0.000 1.146 131 P CA 0.821 63.712 63.100 -0.349 0.000 0.808 131 P CB 0.225 31.743 31.700 -0.304 0.000 0.779 132 L N -2.038 119.076 121.223 -0.182 0.000 2.591 132 L HA 0.176 4.519 4.340 0.006 0.000 0.228 132 L C 1.088 177.781 176.870 -0.293 0.000 1.133 132 L CA -0.522 54.219 54.840 -0.165 0.000 0.880 132 L CB -0.754 41.296 42.059 -0.015 0.000 1.033 132 L HN -0.125 nan 8.230 nan 0.000 0.450 133 A N 0.712 123.397 122.820 -0.226 0.000 2.540 133 A HA 0.405 4.728 4.320 0.006 0.000 0.239 133 A C 0.832 178.258 177.584 -0.264 0.000 1.061 133 A CA 0.610 52.529 52.037 -0.197 0.000 0.758 133 A CB 0.009 18.928 19.000 -0.134 0.000 0.991 133 A HN 0.300 nan 8.150 nan 0.000 0.502 134 G N 0.422 109.070 108.800 -0.254 0.000 2.641 134 G HA2 0.439 4.402 3.960 0.006 0.000 0.239 134 G HA3 0.439 4.402 3.960 0.006 0.000 0.239 134 G C 0.967 175.776 174.900 -0.151 0.000 1.402 134 G CA -0.263 44.687 45.100 -0.249 0.000 1.046 134 G HN 0.613 nan 8.290 nan 0.000 0.565 135 I N -0.190 120.313 120.570 -0.112 0.000 2.142 135 I HA -0.147 4.027 4.170 0.006 0.000 0.240 135 I C 2.682 178.761 176.117 -0.063 0.000 1.078 135 I CA 1.057 62.329 61.300 -0.046 0.000 1.343 135 I CB -0.274 37.711 38.000 -0.024 0.000 1.046 135 I HN 0.340 nan 8.210 nan 0.000 0.405 136 I N 1.105 121.587 120.570 -0.148 0.000 2.076 136 I HA -0.218 3.956 4.170 0.006 0.000 0.237 136 I C -0.226 175.814 176.117 -0.127 0.000 1.059 136 I CA 1.740 62.889 61.300 -0.253 0.000 1.317 136 I CB -1.888 35.761 38.000 -0.585 0.000 1.037 136 I HN 0.183 nan 8.210 nan 0.000 0.398 137 P HA -0.173 nan 4.420 nan 0.000 0.215 137 P C 1.490 178.916 177.300 0.210 0.000 1.153 137 P CA 1.668 64.846 63.100 0.129 0.000 0.853 137 P CB -0.214 31.600 31.700 0.190 0.000 0.788 138 R N -0.504 120.010 120.500 0.023 0.000 2.083 138 R HA -0.085 4.258 4.340 0.006 0.000 0.237 138 R C 2.524 178.842 176.300 0.030 0.000 1.137 138 R CA 2.172 58.200 56.100 -0.120 0.000 0.951 138 R CB -1.350 28.724 30.300 -0.376 0.000 0.851 138 R HN 0.227 nan 8.270 nan 0.000 0.434 139 T N 1.576 116.188 114.554 0.097 0.000 2.652 139 T HA -0.127 4.227 4.350 0.006 0.000 0.267 139 T C 1.730 176.522 174.700 0.152 0.000 1.039 139 T CA 1.038 63.225 62.100 0.145 0.000 1.153 139 T CB -0.171 68.759 68.868 0.104 0.000 0.863 139 T HN -0.011 nan 8.240 nan 0.000 0.428 140 L N 0.849 122.186 121.223 0.191 0.000 2.017 140 L HA -0.093 4.251 4.340 0.006 0.000 0.208 140 L C 2.352 179.467 176.870 0.408 0.000 1.073 140 L CA 1.690 56.691 54.840 0.268 0.000 0.745 140 L CB -1.492 40.751 42.059 0.308 0.000 0.894 140 L HN 0.457 nan 8.230 nan 0.000 0.432 141 H N -0.374 118.932 119.070 0.394 0.000 2.319 141 H HA -0.180 4.379 4.556 0.005 0.000 0.297 141 H C 1.967 177.421 175.328 0.209 0.000 1.097 141 H CA 1.821 58.065 56.048 0.327 0.000 1.285 141 H CB 0.446 30.250 29.762 0.070 0.000 1.368 141 H HN 0.330 nan 8.280 nan 0.000 0.495 142 Q N 0.442 120.371 119.800 0.214 0.000 2.172 142 Q HA -0.037 4.306 4.340 0.006 0.000 0.200 142 Q C 2.806 178.818 176.000 0.020 0.000 0.964 142 Q CA 0.557 56.446 55.803 0.143 0.000 0.855 142 Q CB -0.179 28.704 28.738 0.242 0.000 0.918 142 Q HN 0.582 nan 8.270 nan 0.000 0.444 143 I N 0.005 120.552 120.570 -0.039 0.000 2.127 143 I HA -0.296 3.877 4.170 0.006 0.000 0.241 143 I C 1.853 177.769 176.117 -0.335 0.000 1.075 143 I CA 1.335 62.496 61.300 -0.233 0.000 1.334 143 I CB -0.328 37.479 38.000 -0.322 0.000 1.040 143 I HN 0.058 nan 8.210 nan 0.000 0.405 144 F N 0.780 120.724 119.950 -0.011 0.000 2.146 144 F HA -0.210 4.321 4.527 0.006 0.000 0.298 144 F C 2.578 178.339 175.800 -0.064 0.000 1.096 144 F CA 1.532 59.555 58.000 0.039 0.000 1.275 144 F CB -0.746 38.319 39.000 0.108 0.000 1.008 144 F HN 0.018 nan 8.300 nan 0.000 0.480 145 E N 0.779 120.995 120.200 0.026 0.000 2.049 145 E HA -0.203 4.150 4.350 0.006 0.000 0.198 145 E C 2.175 178.765 176.600 -0.017 0.000 1.007 145 E CA 1.556 57.941 56.400 -0.026 0.000 0.809 145 E CB -0.185 29.482 29.700 -0.054 0.000 0.749 145 E HN 0.050 nan 8.360 nan 0.000 0.450 146 K N -0.628 119.738 120.400 -0.056 0.000 2.057 146 K HA -0.095 4.228 4.320 0.006 0.000 0.206 146 K C 1.789 178.304 176.600 -0.142 0.000 1.050 146 K CA 0.929 57.167 56.287 -0.081 0.000 0.935 146 K CB -0.086 32.359 32.500 -0.091 0.000 0.715 146 K HN 0.173 nan 8.250 nan 0.000 0.439 147 L N 0.015 121.062 121.223 -0.293 0.000 2.463 147 L HA 0.025 4.368 4.340 0.006 0.000 0.219 147 L C 2.012 178.763 176.870 -0.199 0.000 1.088 147 L CA 1.258 55.817 54.840 -0.469 0.000 0.849 147 L CB -0.401 40.938 42.059 -1.200 0.000 1.012 147 L HN 0.015 nan 8.230 nan 0.000 0.468 148 T N -0.869 113.699 114.554 0.023 0.000 2.995 148 T HA -0.127 4.226 4.350 0.006 0.000 0.269 148 T C 1.224 175.997 174.700 0.122 0.000 1.091 148 T CA 1.035 63.283 62.100 0.247 0.000 1.128 148 T CB -0.037 69.009 68.868 0.297 0.000 0.891 148 T HN 0.353 nan 8.240 nan 0.000 0.492 149 D N 2.529 122.959 120.400 0.050 0.000 1.852 149 D HA -0.075 4.568 4.640 0.006 0.000 0.277 149 D C 1.087 177.406 176.300 0.032 0.000 1.056 149 D CA 1.132 55.151 54.000 0.031 0.000 0.962 149 D CB -0.803 40.001 40.800 0.008 0.000 1.390 149 D HN 0.418 nan 8.370 nan 0.000 0.518 150 N N -0.985 117.719 118.700 0.008 0.000 2.220 150 N HA 0.051 4.795 4.740 0.006 0.000 0.225 150 N C 0.721 176.251 175.510 0.034 0.000 1.335 150 N CA 0.838 53.895 53.050 0.012 0.000 0.840 150 N CB -0.520 37.963 38.487 -0.008 0.000 1.008 150 N HN 0.282 nan 8.380 nan 0.000 0.429 151 G N -1.808 107.011 108.800 0.032 0.000 3.581 151 G HA2 0.273 4.237 3.960 0.006 0.000 0.255 151 G HA3 0.273 4.237 3.960 0.006 0.000 0.255 151 G C -0.801 174.135 174.900 0.061 0.000 1.121 151 G CA -0.436 44.692 45.100 0.047 0.000 1.739 151 G HN 0.574 nan 8.290 nan 0.000 0.646 152 T N 0.157 114.764 114.554 0.088 0.000 2.792 152 T HA 0.331 4.684 4.350 0.006 0.000 0.280 152 T C -0.464 174.395 174.700 0.266 0.000 0.990 152 T CA -0.518 61.657 62.100 0.126 0.000 0.960 152 T CB 2.406 71.303 68.868 0.049 0.000 0.939 152 T HN 0.389 nan 8.240 nan 0.000 0.439 153 E N 3.611 123.943 120.200 0.219 0.000 2.167 153 E HA 0.531 4.884 4.350 0.006 0.000 0.284 153 E C -1.030 175.739 176.600 0.282 0.000 1.016 153 E CA -0.702 55.825 56.400 0.212 0.000 0.817 153 E CB 0.474 30.237 29.700 0.105 0.000 1.080 153 E HN 0.607 nan 8.360 nan 0.000 0.397 154 F N 1.297 121.281 119.950 0.056 0.000 2.645 154 F HA 0.651 5.181 4.527 0.005 0.000 0.310 154 F C -1.154 174.690 175.800 0.073 0.000 1.102 154 F CA -0.996 57.037 58.000 0.054 0.000 0.952 154 F CB 1.353 40.365 39.000 0.021 0.000 1.326 154 F HN 0.246 nan 8.300 nan 0.000 0.456 155 S N 1.118 116.876 115.700 0.097 0.000 2.548 155 S HA 0.866 5.339 4.470 0.006 0.000 0.286 155 S C -1.682 172.996 174.600 0.131 0.000 1.098 155 S CA -0.734 57.469 58.200 0.006 0.000 0.930 155 S CB 1.713 64.908 63.200 -0.008 0.000 1.070 155 S HN 0.827 nan 8.310 nan 0.000 0.480 156 V N 2.428 122.394 119.914 0.086 0.000 2.444 156 V HA 0.541 4.664 4.120 0.006 0.000 0.294 156 V C -0.445 175.676 176.094 0.045 0.000 1.022 156 V CA -0.613 61.738 62.300 0.086 0.000 0.850 156 V CB 1.439 33.291 31.823 0.048 0.000 0.992 156 V HN 0.923 nan 8.190 nan 0.000 0.426 157 K N 3.312 123.734 120.400 0.037 0.000 2.270 157 K HA 0.822 5.145 4.320 0.006 0.000 0.255 157 K C -0.838 175.745 176.600 -0.028 0.000 0.936 157 K CA -0.718 55.565 56.287 -0.006 0.000 0.809 157 K CB 2.568 35.066 32.500 -0.005 0.000 1.131 157 K HN 0.614 nan 8.250 nan 0.000 0.427 158 V N -1.120 118.747 119.914 -0.078 0.000 2.864 158 V HA 0.806 4.930 4.120 0.006 0.000 0.314 158 V C -0.543 175.382 176.094 -0.281 0.000 1.073 158 V CA -0.650 61.522 62.300 -0.213 0.000 0.956 158 V CB 1.689 33.384 31.823 -0.213 0.000 1.023 158 V HN 0.875 nan 8.190 nan 0.000 0.435 159 S N 3.218 118.662 115.700 -0.427 0.000 2.588 159 S HA 0.858 5.332 4.470 0.006 0.000 0.275 159 S C -1.299 173.028 174.600 -0.455 0.000 1.130 159 S CA -0.762 57.243 58.200 -0.325 0.000 0.855 159 S CB 1.896 64.992 63.200 -0.174 0.000 1.116 159 S HN 1.550 nan 8.310 nan 0.000 0.472 160 L N 2.144 123.222 121.223 -0.242 0.000 2.427 160 L HA 0.671 5.014 4.340 0.006 0.000 0.264 160 L C -1.606 175.271 176.870 0.012 0.000 0.989 160 L CA -0.688 54.082 54.840 -0.116 0.000 0.865 160 L CB 1.194 43.248 42.059 -0.009 0.000 1.209 160 L HN 0.847 nan 8.230 nan 0.000 0.430 161 L N 4.293 125.536 121.223 0.033 0.000 2.296 161 L HA 0.644 4.987 4.340 0.006 0.000 0.286 161 L C -0.646 176.311 176.870 0.144 0.000 1.023 161 L CA 0.317 55.204 54.840 0.078 0.000 0.812 161 L CB 1.266 43.348 42.059 0.040 0.000 1.223 161 L HN 0.643 nan 8.230 nan 0.000 0.421 162 E N 5.650 125.985 120.200 0.224 0.000 2.312 162 E HA 0.539 4.893 4.350 0.006 0.000 0.267 162 E C -1.242 175.584 176.600 0.376 0.000 0.894 162 E CA -0.749 55.830 56.400 0.298 0.000 0.773 162 E CB 2.729 32.646 29.700 0.362 0.000 1.241 162 E HN 0.514 nan 8.360 nan 0.000 0.432 163 I N 2.174 122.954 120.570 0.349 0.000 2.436 163 I HA 0.344 4.517 4.170 0.006 0.000 0.289 163 I C -1.304 175.063 176.117 0.416 0.000 1.010 163 I CA -0.950 60.565 61.300 0.359 0.000 1.098 163 I CB 1.107 39.267 38.000 0.268 0.000 1.266 163 I HN 0.501 nan 8.210 nan 0.000 0.434 164 Y N 5.996 126.529 120.300 0.388 0.000 2.354 164 Y HA 0.289 4.846 4.550 0.012 0.000 0.330 164 Y C 0.418 176.482 175.900 0.274 0.000 1.011 164 Y CA -0.818 57.447 58.100 0.275 0.000 1.099 164 Y CB 1.417 40.061 38.460 0.307 0.000 1.179 164 Y HN 0.734 nan 8.280 nan 0.000 0.442 165 N N 4.269 122.777 118.700 -0.320 0.000 2.727 165 N HA -0.224 4.519 4.740 0.006 0.000 0.249 165 N C -0.482 175.041 175.510 0.021 0.000 1.048 165 N CA 1.187 54.127 53.050 -0.183 0.000 0.714 165 N CB -0.303 38.107 38.487 -0.129 0.000 0.959 165 N HN 0.792 nan 8.380 nan 0.000 0.544 166 E N -2.410 117.822 120.200 0.054 0.000 3.170 166 E HA -0.241 4.112 4.350 0.006 0.000 0.284 166 E C -0.635 175.988 176.600 0.038 0.000 0.967 166 E CA 1.401 57.830 56.400 0.050 0.000 0.919 166 E CB -1.363 28.348 29.700 0.019 0.000 1.469 166 E HN 0.748 nan 8.360 nan 0.000 0.444 167 E N -0.195 120.058 120.200 0.089 0.000 2.221 167 E HA 0.617 4.970 4.350 0.006 0.000 0.268 167 E C 0.202 176.675 176.600 -0.212 0.000 0.933 167 E CA -0.793 55.565 56.400 -0.071 0.000 0.809 167 E CB 1.522 31.202 29.700 -0.034 0.000 1.190 167 E HN -0.016 nan 8.360 nan 0.000 0.406 168 L N 2.537 123.463 121.223 -0.494 0.000 2.317 168 L HA 0.541 4.885 4.340 0.006 0.000 0.281 168 L C -0.936 175.495 176.870 -0.731 0.000 1.024 168 L CA -0.639 53.973 54.840 -0.381 0.000 0.810 168 L CB 0.559 42.502 42.059 -0.192 0.000 1.240 168 L HN 0.441 nan 8.230 nan 0.000 0.427 169 F N 0.392 120.400 119.950 0.096 0.000 2.565 169 F HA 0.333 4.862 4.527 0.004 0.000 0.313 169 F C -0.125 175.711 175.800 0.060 0.000 1.091 169 F CA -0.880 57.167 58.000 0.078 0.000 0.915 169 F CB 1.910 40.974 39.000 0.107 0.000 1.208 169 F HN 0.321 nan 8.300 nan 0.000 0.453 170 D N 2.819 123.342 120.400 0.205 0.000 2.392 170 D HA 0.253 4.897 4.640 0.006 0.000 0.228 170 D C -0.019 176.344 176.300 0.105 0.000 1.074 170 D CA -0.181 53.886 54.000 0.112 0.000 0.838 170 D CB 1.225 42.059 40.800 0.055 0.000 1.067 170 D HN 0.399 nan 8.370 nan 0.000 0.511 171 L N 3.937 125.216 121.223 0.095 0.000 2.628 171 L HA 0.177 4.520 4.340 0.006 0.000 0.229 171 L C 1.418 178.308 176.870 0.033 0.000 1.137 171 L CA 0.317 55.198 54.840 0.068 0.000 0.909 171 L CB -0.075 42.045 42.059 0.102 0.000 1.137 171 L HN 0.551 nan 8.230 nan 0.000 0.470 172 L N -1.332 119.900 121.223 0.014 0.000 2.577 172 L HA 0.116 4.459 4.340 0.006 0.000 0.225 172 L C 1.103 177.967 176.870 -0.011 0.000 1.053 172 L CA 0.019 54.855 54.840 -0.006 0.000 0.866 172 L CB 0.172 42.209 42.059 -0.037 0.000 1.132 172 L HN 0.257 nan 8.230 nan 0.000 0.486 173 N N 3.183 121.880 118.700 -0.005 0.000 2.347 173 N HA -0.065 4.678 4.740 0.006 0.000 0.278 173 N C -1.575 173.932 175.510 -0.005 0.000 1.367 173 N CA -0.689 52.359 53.050 -0.004 0.000 0.898 173 N CB 0.886 39.377 38.487 0.005 0.000 1.203 173 N HN 0.026 nan 8.380 nan 0.000 0.491 174 P HA -0.065 nan 4.420 nan 0.000 0.230 174 P C -0.057 177.238 177.300 -0.008 0.000 1.158 174 P CA 0.874 63.968 63.100 -0.010 0.000 0.769 174 P CB 0.229 31.924 31.700 -0.009 0.000 0.807 175 S N -2.236 113.461 115.700 -0.004 0.000 2.846 175 S HA 0.281 4.754 4.470 0.006 0.000 0.249 175 S C 0.442 175.042 174.600 0.001 0.000 1.028 175 S CA -0.411 57.788 58.200 -0.002 0.000 1.043 175 S CB -0.375 62.825 63.200 -0.001 0.000 0.990 175 S HN 0.175 nan 8.310 nan 0.000 0.564 176 S N 1.408 117.110 115.700 0.003 0.000 2.548 176 S HA 0.646 5.119 4.470 0.006 0.000 0.286 176 S C -1.359 173.246 174.600 0.008 0.000 1.098 176 S CA -0.819 57.387 58.200 0.009 0.000 0.930 176 S CB 1.411 64.621 63.200 0.017 0.000 1.070 176 S HN 0.230 nan 8.310 nan 0.000 0.480 177 D N 1.803 122.208 120.400 0.009 0.000 2.304 177 D HA 0.234 4.878 4.640 0.006 0.000 0.247 177 D C 1.883 178.195 176.300 0.020 0.000 1.089 177 D CA -0.507 53.492 54.000 -0.000 0.000 0.910 177 D CB 0.689 41.483 40.800 -0.009 0.000 1.199 177 D HN 0.615 nan 8.370 nan 0.000 0.426 178 V N 0.307 120.216 119.914 -0.009 0.000 2.453 178 V HA -0.298 3.825 4.120 0.006 0.000 0.252 178 V C 1.935 178.102 176.094 0.122 0.000 1.068 178 V CA 2.059 64.367 62.300 0.013 0.000 1.070 178 V CB -1.504 30.232 31.823 -0.146 0.000 0.664 178 V HN 0.658 nan 8.190 nan 0.000 0.461 179 S N 0.330 116.064 115.700 0.057 0.000 2.419 179 S HA -0.157 4.316 4.470 0.006 0.000 0.235 179 S C 0.914 175.658 174.600 0.241 0.000 1.019 179 S CA 0.898 59.174 58.200 0.127 0.000 0.982 179 S CB -0.930 62.292 63.200 0.037 0.000 0.789 179 S HN 0.815 nan 8.310 nan 0.000 0.490 180 E N 2.156 122.454 120.200 0.162 0.000 2.292 180 E HA 0.153 4.507 4.350 0.006 0.000 0.265 180 E C -0.164 176.472 176.600 0.059 0.000 1.093 180 E CA -0.114 56.344 56.400 0.097 0.000 0.922 180 E CB 0.357 30.092 29.700 0.059 0.000 1.001 180 E HN 0.459 nan 8.360 nan 0.000 0.444 181 R N 2.441 122.912 120.500 -0.048 0.000 2.582 181 R HA 0.352 4.695 4.340 0.006 0.000 0.271 181 R C 0.079 176.271 176.300 -0.180 0.000 1.078 181 R CA -0.290 55.636 56.100 -0.289 0.000 1.127 181 R CB 0.587 30.705 30.300 -0.303 0.000 1.038 181 R HN 0.353 nan 8.270 nan 0.000 0.500 182 L N 1.242 122.331 121.223 -0.223 0.000 2.334 182 L HA 0.386 4.729 4.340 0.006 0.000 0.270 182 L C 0.053 176.836 176.870 -0.146 0.000 1.018 182 L CA -0.923 53.844 54.840 -0.122 0.000 0.811 182 L CB 1.424 43.428 42.059 -0.090 0.000 1.271 182 L HN 0.428 nan 8.230 nan 0.000 0.443 183 Q N 2.229 121.959 119.800 -0.116 0.000 2.266 183 Q HA 0.635 4.978 4.340 0.006 0.000 0.261 183 Q C -0.797 174.988 176.000 -0.359 0.000 0.985 183 Q CA -0.617 55.025 55.803 -0.267 0.000 0.873 183 Q CB 2.637 31.206 28.738 -0.281 0.000 1.306 183 Q HN 0.546 nan 8.270 nan 0.000 0.447 184 M N 0.031 119.304 119.600 -0.545 0.000 2.598 184 M HA 0.756 5.239 4.480 0.006 0.000 0.317 184 M C -1.599 174.266 176.300 -0.724 0.000 1.179 184 M CA -0.607 54.433 55.300 -0.434 0.000 0.936 184 M CB 1.587 34.081 32.600 -0.177 0.000 1.713 184 M HN 0.490 nan 8.290 nan 0.000 0.460 185 F N -0.947 118.998 119.950 -0.008 0.000 2.631 185 F HA 0.427 4.959 4.527 0.008 0.000 0.308 185 F C -0.513 175.284 175.800 -0.005 0.000 1.097 185 F CA -0.912 57.085 58.000 -0.005 0.000 0.952 185 F CB 1.362 40.358 39.000 -0.006 0.000 1.307 185 F HN 0.573 nan 8.300 nan 0.000 0.450 186 D N 1.054 121.564 120.400 0.184 0.000 2.443 186 D HA 0.001 4.645 4.640 0.006 0.000 0.239 186 D C -0.669 175.685 176.300 0.090 0.000 1.136 186 D CA 0.434 54.496 54.000 0.103 0.000 0.879 186 D CB 0.895 41.739 40.800 0.072 0.000 1.195 186 D HN 0.396 nan 8.370 nan 0.000 0.443 187 D N 1.958 122.390 120.400 0.053 0.000 2.380 187 D HA 0.144 4.787 4.640 0.006 0.000 0.230 187 D C -1.718 174.592 176.300 0.017 0.000 1.154 187 D CA -2.154 51.865 54.000 0.032 0.000 0.859 187 D CB 1.448 42.261 40.800 0.022 0.000 1.045 187 D HN -0.061 nan 8.370 nan 0.000 0.495 188 P HA -0.132 nan 4.420 nan 0.000 0.218 188 P C 0.781 178.082 177.300 0.001 0.000 1.146 188 P CA 1.217 64.319 63.100 0.004 0.000 0.813 188 P CB 0.418 32.115 31.700 -0.005 0.000 0.778 189 R N -1.455 119.044 120.500 -0.001 0.000 2.075 189 R HA 0.079 4.422 4.340 0.006 0.000 0.220 189 R C 0.474 176.772 176.300 -0.003 0.000 1.118 189 R CA 0.606 56.705 56.100 -0.002 0.000 0.986 189 R CB -0.882 29.416 30.300 -0.003 0.000 0.884 189 R HN 0.169 nan 8.270 nan 0.000 0.439 190 N N 1.338 120.037 118.700 -0.003 0.000 2.414 190 N HA 0.082 4.826 4.740 0.006 0.000 0.256 190 N C 0.109 175.612 175.510 -0.012 0.000 1.029 190 N CA -0.212 52.833 53.050 -0.008 0.000 0.948 190 N CB 1.391 39.873 38.487 -0.008 0.000 1.102 190 N HN -0.123 nan 8.380 nan 0.000 0.496 191 K N 1.555 121.945 120.400 -0.017 0.000 2.002 191 K HA -0.050 4.273 4.320 0.006 0.000 0.209 191 K C 0.727 177.302 176.600 -0.043 0.000 1.048 191 K CA 1.275 57.549 56.287 -0.022 0.000 0.930 191 K CB 0.115 32.604 32.500 -0.019 0.000 0.714 191 K HN 0.536 nan 8.250 nan 0.000 0.438 192 R N -0.141 120.319 120.500 -0.066 0.000 2.752 192 R HA 0.340 4.683 4.340 0.006 0.000 0.279 192 R C 0.302 176.550 176.300 -0.087 0.000 1.212 192 R CA -0.006 56.025 56.100 -0.115 0.000 1.169 192 R CB 0.128 30.319 30.300 -0.181 0.000 1.286 192 R HN -0.002 nan 8.270 nan 0.000 0.564 193 G N 0.488 109.260 108.800 -0.046 0.000 2.473 193 G HA2 0.551 4.514 3.960 0.006 0.000 0.321 193 G HA3 0.551 4.514 3.960 0.006 0.000 0.321 193 G C -0.671 174.227 174.900 -0.004 0.000 1.200 193 G CA -0.594 44.491 45.100 -0.024 0.000 0.963 193 G HN 0.126 nan 8.290 nan 0.000 0.483 194 V N -1.442 118.477 119.914 0.008 0.000 3.040 194 V HA 0.721 4.845 4.120 0.006 0.000 0.312 194 V C -0.914 175.209 176.094 0.049 0.000 1.115 194 V CA -1.308 61.011 62.300 0.033 0.000 0.998 194 V CB 2.117 33.954 31.823 0.022 0.000 1.042 194 V HN 0.561 nan 8.190 nan 0.000 0.433 195 I N 2.931 123.558 120.570 0.094 0.000 2.362 195 I HA 0.508 4.681 4.170 0.006 0.000 0.289 195 I C -0.490 175.716 176.117 0.148 0.000 0.994 195 I CA -0.626 60.742 61.300 0.114 0.000 1.158 195 I CB 1.521 39.599 38.000 0.130 0.000 1.315 195 I HN 0.634 nan 8.210 nan 0.000 0.451 196 I N 6.462 127.086 120.570 0.090 0.000 2.310 196 I HA 0.196 4.369 4.170 0.006 0.000 0.287 196 I C 0.699 176.869 176.117 0.089 0.000 1.073 196 I CA -0.511 60.829 61.300 0.068 0.000 1.216 196 I CB 0.479 38.489 38.000 0.018 0.000 1.415 196 I HN 0.412 nan 8.210 nan 0.000 0.480 197 K N 5.458 125.958 120.400 0.166 0.000 2.453 197 K HA 0.193 4.517 4.320 0.006 0.000 0.280 197 K C 1.146 177.792 176.600 0.076 0.000 1.045 197 K CA 1.108 57.487 56.287 0.153 0.000 1.059 197 K CB 0.193 32.865 32.500 0.288 0.000 0.901 197 K HN 0.903 nan 8.250 nan 0.000 0.475 198 G N 3.130 111.958 108.800 0.048 0.000 2.194 198 G HA2 -0.251 3.713 3.960 0.006 0.000 0.236 198 G HA3 -0.251 3.713 3.960 0.006 0.000 0.236 198 G C -0.239 174.670 174.900 0.015 0.000 0.987 198 G CA -0.001 45.115 45.100 0.027 0.000 0.635 198 G HN 0.580 nan 8.290 nan 0.000 0.520 199 L N 2.228 123.459 121.223 0.013 0.000 2.462 199 L HA 0.508 4.852 4.340 0.006 0.000 0.272 199 L C 0.554 177.419 176.870 -0.008 0.000 1.166 199 L CA -0.034 54.806 54.840 0.001 0.000 0.880 199 L CB 0.568 42.626 42.059 -0.003 0.000 1.142 199 L HN 0.265 nan 8.230 nan 0.000 0.473 200 E N 4.556 124.747 120.200 -0.015 0.000 2.259 200 E HA 0.163 4.516 4.350 0.006 0.000 0.281 200 E C -0.843 175.731 176.600 -0.044 0.000 1.027 200 E CA -0.307 56.079 56.400 -0.023 0.000 0.838 200 E CB 0.702 30.391 29.700 -0.018 0.000 1.066 200 E HN 0.592 nan 8.360 nan 0.000 0.401 201 E N 4.140 124.315 120.200 -0.042 0.000 2.109 201 E HA 0.285 4.638 4.350 0.006 0.000 0.278 201 E C -0.281 176.286 176.600 -0.055 0.000 0.954 201 E CA -0.351 56.014 56.400 -0.057 0.000 0.779 201 E CB 1.276 30.950 29.700 -0.043 0.000 1.093 201 E HN 0.377 nan 8.360 nan 0.000 0.401 202 I N 2.760 123.289 120.570 -0.068 0.000 2.342 202 I HA 0.120 4.294 4.170 0.006 0.000 0.291 202 I C 0.399 176.467 176.117 -0.083 0.000 1.010 202 I CA -0.417 60.846 61.300 -0.061 0.000 1.308 202 I CB 1.286 39.256 38.000 -0.050 0.000 1.400 202 I HN 0.324 nan 8.210 nan 0.000 0.488 203 T N 6.085 120.560 114.554 -0.132 0.000 2.814 203 T HA 0.230 4.584 4.350 0.006 0.000 0.297 203 T C 0.120 174.607 174.700 -0.354 0.000 0.956 203 T CA -0.292 61.650 62.100 -0.263 0.000 1.123 203 T CB 1.023 69.650 68.868 -0.402 0.000 0.902 203 T HN 0.256 nan 8.240 nan 0.000 0.528 204 V N 5.028 124.835 119.914 -0.177 0.000 2.311 204 V HA 0.190 4.313 4.120 0.006 0.000 0.275 204 V C 0.568 176.675 176.094 0.021 0.000 1.022 204 V CA -0.524 61.776 62.300 -0.001 0.000 0.830 204 V CB 0.468 32.448 31.823 0.262 0.000 1.012 204 V HN 0.948 nan 8.190 nan 0.000 0.452 205 H N 3.057 122.166 119.070 0.066 0.000 2.470 205 H HA 0.077 4.637 4.556 0.006 0.000 0.289 205 H C 0.788 176.064 175.328 -0.087 0.000 1.033 205 H CA 1.185 57.236 56.048 0.004 0.000 1.331 205 H CB 0.257 29.999 29.762 -0.033 0.000 1.414 205 H HN 0.838 nan 8.280 nan 0.000 0.545 206 N N -2.069 116.497 118.700 -0.223 0.000 3.185 206 N HA 0.039 4.782 4.740 0.006 0.000 0.238 206 N C -0.025 174.893 175.510 -0.986 0.000 1.451 206 N CA -0.892 51.739 53.050 -0.698 0.000 0.888 206 N CB 1.154 39.482 38.487 -0.265 0.000 1.413 206 N HN -0.218 nan 8.380 nan 0.000 0.511 207 K N -0.395 119.348 120.400 -1.095 0.000 2.113 207 K HA -0.191 4.132 4.320 0.006 0.000 0.208 207 K C -0.149 176.463 176.600 0.019 0.000 1.047 207 K CA 2.011 58.048 56.287 -0.417 0.000 0.928 207 K CB -0.380 32.049 32.500 -0.118 0.000 0.716 207 K HN 0.647 nan 8.250 nan 0.000 0.446 208 D N 0.124 120.509 120.400 -0.026 0.000 2.363 208 D HA -0.038 4.605 4.640 0.006 0.000 0.226 208 D C 0.789 177.128 176.300 0.065 0.000 1.020 208 D CA 0.557 54.612 54.000 0.093 0.000 0.892 208 D CB 0.323 41.163 40.800 0.066 0.000 0.900 208 D HN 0.325 nan 8.370 nan 0.000 0.531 209 E N -0.716 119.488 120.200 0.007 0.000 2.472 209 E HA 0.019 4.372 4.350 0.006 0.000 0.196 209 E C 1.677 178.277 176.600 -0.000 0.000 1.033 209 E CA -0.071 56.341 56.400 0.020 0.000 0.886 209 E CB 0.770 30.497 29.700 0.044 0.000 0.944 209 E HN 0.126 nan 8.360 nan 0.000 0.492 210 V N 0.769 120.677 119.914 -0.011 0.000 2.261 210 V HA -0.280 3.844 4.120 0.006 0.000 0.246 210 V C 1.968 177.889 176.094 -0.288 0.000 1.047 210 V CA 1.789 64.032 62.300 -0.095 0.000 1.015 210 V CB -0.474 31.297 31.823 -0.087 0.000 0.642 210 V HN 0.319 nan 8.190 nan 0.000 0.446 211 Y N 0.746 120.681 120.300 -0.608 0.000 2.145 211 Y HA -0.287 4.267 4.550 0.006 0.000 0.286 211 Y C 2.774 178.493 175.900 -0.301 0.000 1.145 211 Y CA 2.258 59.953 58.100 -0.675 0.000 1.148 211 Y CB -0.371 37.565 38.460 -0.873 0.000 0.981 211 Y HN 0.365 nan 8.280 nan 0.000 0.507 212 Q N 0.028 119.738 119.800 -0.151 0.000 2.170 212 Q HA -0.173 4.170 4.340 0.006 0.000 0.203 212 Q C 2.026 177.938 176.000 -0.147 0.000 0.976 212 Q CA 2.202 57.928 55.803 -0.128 0.000 0.858 212 Q CB -0.385 28.336 28.738 -0.028 0.000 0.907 212 Q HN 0.628 nan 8.270 nan 0.000 0.433 213 I N 0.396 120.895 120.570 -0.119 0.000 2.179 213 I HA -0.300 3.873 4.170 0.006 0.000 0.242 213 I C 2.141 178.197 176.117 -0.101 0.000 1.088 213 I CA 1.033 62.288 61.300 -0.074 0.000 1.357 213 I CB -0.246 37.742 38.000 -0.019 0.000 1.051 213 I HN 0.296 nan 8.210 nan 0.000 0.409 214 L N 0.176 121.284 121.223 -0.192 0.000 2.083 214 L HA -0.207 4.136 4.340 0.006 0.000 0.209 214 L C 2.445 179.144 176.870 -0.286 0.000 1.083 214 L CA 1.428 56.130 54.840 -0.230 0.000 0.752 214 L CB -0.695 41.146 42.059 -0.363 0.000 0.899 214 L HN 0.289 nan 8.230 nan 0.000 0.433 215 E N 0.152 120.111 120.200 -0.401 0.000 2.110 215 E HA -0.257 4.097 4.350 0.006 0.000 0.193 215 E C 2.074 178.576 176.600 -0.164 0.000 0.988 215 E CA 0.995 57.205 56.400 -0.317 0.000 0.804 215 E CB 0.030 29.540 29.700 -0.317 0.000 0.745 215 E HN 0.170 nan 8.360 nan 0.000 0.458 216 K N 0.825 121.150 120.400 -0.125 0.000 2.057 216 K HA -0.086 4.238 4.320 0.006 0.000 0.206 216 K C 1.940 178.507 176.600 -0.056 0.000 1.050 216 K CA 1.551 57.794 56.287 -0.073 0.000 0.935 216 K CB -0.795 31.674 32.500 -0.052 0.000 0.715 216 K HN 0.145 nan 8.250 nan 0.000 0.439 217 G N 0.157 108.930 108.800 -0.045 0.000 2.446 217 G HA2 -0.257 3.706 3.960 0.006 0.000 0.217 217 G HA3 -0.257 3.706 3.960 0.006 0.000 0.217 217 G C 1.666 176.550 174.900 -0.026 0.000 1.168 217 G CA 1.234 46.329 45.100 -0.008 0.000 0.771 217 G HN 0.450 nan 8.290 nan 0.000 0.551 218 A N 1.206 123.988 122.820 -0.062 0.000 1.917 218 A HA 0.127 4.450 4.320 0.006 0.000 0.219 218 A C 2.826 180.377 177.584 -0.055 0.000 1.182 218 A CA 2.622 54.622 52.037 -0.062 0.000 0.633 218 A CB -0.855 18.086 19.000 -0.097 0.000 0.819 218 A HN 0.876 nan 8.150 nan 0.000 0.448 219 A N -0.483 122.300 122.820 -0.063 0.000 1.898 219 A HA -0.128 4.195 4.320 0.006 0.000 0.216 219 A C 2.120 179.663 177.584 -0.068 0.000 1.181 219 A CA 1.694 53.696 52.037 -0.059 0.000 0.620 219 A CB -0.393 18.574 19.000 -0.056 0.000 0.819 219 A HN 0.538 nan 8.150 nan 0.000 0.442 220 K N -0.816 119.545 120.400 -0.065 0.000 2.148 220 K HA -0.052 4.272 4.320 0.006 0.000 0.204 220 K C 2.209 178.733 176.600 -0.128 0.000 1.050 220 K CA 0.702 56.938 56.287 -0.085 0.000 0.942 220 K CB -0.141 32.325 32.500 -0.056 0.000 0.724 220 K HN 0.239 nan 8.250 nan 0.000 0.446 221 R N 0.476 120.926 120.500 -0.084 0.000 2.091 221 R HA -0.089 4.254 4.340 0.006 0.000 0.238 221 R C 2.222 178.444 176.300 -0.131 0.000 1.136 221 R CA 1.550 57.603 56.100 -0.078 0.000 0.959 221 R CB -0.900 29.405 30.300 0.009 0.000 0.856 221 R HN 0.232 nan 8.270 nan 0.000 0.437 222 T N 0.432 114.926 114.554 -0.100 0.000 2.746 222 T HA -0.146 4.207 4.350 0.006 0.000 0.267 222 T C 1.974 176.586 174.700 -0.148 0.000 1.039 222 T CA 2.131 64.172 62.100 -0.098 0.000 1.142 222 T CB -0.403 68.425 68.868 -0.067 0.000 0.866 222 T HN 0.547 nan 8.240 nan 0.000 0.444 223 T N 0.950 115.404 114.554 -0.166 0.000 2.821 223 T HA 0.075 4.428 4.350 0.006 0.000 0.267 223 T C 2.266 176.782 174.700 -0.308 0.000 1.046 223 T CA 1.100 63.085 62.100 -0.191 0.000 1.139 223 T CB -0.561 68.213 68.868 -0.157 0.000 0.871 223 T HN 0.314 nan 8.240 nan 0.000 0.454 224 A N 1.851 124.395 122.820 -0.459 0.000 1.933 224 A HA 0.309 4.632 4.320 0.006 0.000 0.218 224 A C 2.825 179.943 177.584 -0.777 0.000 1.175 224 A CA 1.924 53.445 52.037 -0.860 0.000 0.628 224 A CB -1.393 16.734 19.000 -1.454 0.000 0.814 224 A HN 0.806 nan 8.150 nan 0.000 0.444 225 A N -1.016 121.532 122.820 -0.453 0.000 1.930 225 A HA -0.048 4.275 4.320 0.006 0.000 0.217 225 A C 2.277 179.758 177.584 -0.172 0.000 1.175 225 A CA 2.167 54.083 52.037 -0.202 0.000 0.627 225 A CB -1.165 17.794 19.000 -0.069 0.000 0.815 225 A HN 0.434 nan 8.150 nan 0.000 0.443 226 T N 0.407 114.855 114.554 -0.177 0.000 2.746 226 T HA -0.069 4.285 4.350 0.006 0.000 0.267 226 T C 1.749 176.361 174.700 -0.147 0.000 1.039 226 T CA 1.481 63.502 62.100 -0.132 0.000 1.142 226 T CB -0.297 68.503 68.868 -0.113 0.000 0.866 226 T HN 0.362 nan 8.240 nan 0.000 0.444 227 L N -0.821 120.271 121.223 -0.218 0.000 2.209 227 L HA 0.253 4.597 4.340 0.006 0.000 0.207 227 L C 0.802 177.538 176.870 -0.224 0.000 1.094 227 L CA 0.692 55.405 54.840 -0.210 0.000 0.790 227 L CB -0.042 41.860 42.059 -0.260 0.000 0.932 227 L HN 0.234 nan 8.230 nan 0.000 0.447 228 M N -0.448 118.961 119.600 -0.319 0.000 2.326 228 M HA 0.241 4.724 4.480 0.006 0.000 0.306 228 M C -0.786 175.390 176.300 -0.207 0.000 1.054 228 M CA -0.261 54.806 55.300 -0.388 0.000 0.922 228 M CB 2.173 34.221 32.600 -0.921 0.000 1.632 228 M HN -0.011 nan 8.290 nan 0.000 0.436 229 N N 1.822 120.525 118.700 0.004 0.000 2.468 229 N HA 0.345 5.088 4.740 0.006 0.000 0.265 229 N C 0.428 176.039 175.510 0.169 0.000 1.199 229 N CA 0.227 53.334 53.050 0.095 0.000 0.928 229 N CB 0.597 39.160 38.487 0.126 0.000 1.059 229 N HN 0.926 nan 8.380 nan 0.000 0.467 230 A N 1.216 124.097 122.820 0.101 0.000 2.832 230 A HA -0.292 4.032 4.320 0.006 0.000 0.280 230 A C 0.959 178.625 177.584 0.137 0.000 1.464 230 A CA 0.828 52.925 52.037 0.099 0.000 0.804 230 A CB -2.532 16.520 19.000 0.086 0.000 1.020 230 A HN 0.923 nan 8.150 nan 0.000 0.563 231 Y N 1.587 121.865 120.300 -0.035 0.000 2.081 231 Y HA -0.307 4.248 4.550 0.008 0.000 0.280 231 Y C 2.647 178.546 175.900 -0.002 0.000 1.163 231 Y CA 3.337 61.382 58.100 -0.091 0.000 1.135 231 Y CB -0.283 38.004 38.460 -0.288 0.000 0.970 231 Y HN 0.953 nan 8.280 nan 0.000 0.498 232 S N -1.618 114.108 115.700 0.042 0.000 2.419 232 S HA -0.175 4.299 4.470 0.006 0.000 0.233 232 S C 1.903 176.447 174.600 -0.094 0.000 1.016 232 S CA 1.451 59.636 58.200 -0.024 0.000 0.974 232 S CB -0.570 62.652 63.200 0.037 0.000 0.786 232 S HN 0.418 nan 8.310 nan 0.000 0.492 233 S N 1.286 116.940 115.700 -0.077 0.000 2.441 233 S HA 0.241 4.714 4.470 0.006 0.000 0.224 233 S C 1.905 176.416 174.600 -0.150 0.000 1.043 233 S CA 0.040 58.183 58.200 -0.094 0.000 0.948 233 S CB -0.031 63.135 63.200 -0.055 0.000 0.810 233 S HN 0.527 nan 8.310 nan 0.000 0.504 234 R N 1.525 121.948 120.500 -0.130 0.000 2.254 234 R HA 0.198 4.541 4.340 0.006 0.000 0.193 234 R C 0.786 176.898 176.300 -0.313 0.000 0.929 234 R CA 0.186 56.177 56.100 -0.181 0.000 1.038 234 R CB 0.143 30.399 30.300 -0.074 0.000 1.009 234 R HN 0.369 nan 8.270 nan 0.000 0.512 235 S N 0.768 116.279 115.700 -0.314 0.000 2.593 235 S HA 0.129 4.602 4.470 0.006 0.000 0.269 235 S C -0.178 174.199 174.600 -0.372 0.000 1.334 235 S CA -0.413 57.567 58.200 -0.366 0.000 1.015 235 S CB 0.761 63.442 63.200 -0.866 0.000 0.912 235 S HN 0.165 nan 8.310 nan 0.000 0.541 236 H N 0.761 119.817 119.070 -0.024 0.000 2.495 236 H HA 0.556 5.114 4.556 0.004 0.000 0.348 236 H C -0.472 174.895 175.328 0.066 0.000 1.113 236 H CA -0.597 55.471 56.048 0.033 0.000 1.195 236 H CB 1.803 31.611 29.762 0.076 0.000 1.521 236 H HN 0.836 nan 8.280 nan 0.000 0.509 237 S N 1.508 117.321 115.700 0.189 0.000 2.500 237 S HA 0.532 5.006 4.470 0.006 0.000 0.301 237 S C -0.428 174.268 174.600 0.161 0.000 1.092 237 S CA -0.841 57.461 58.200 0.170 0.000 1.030 237 S CB 1.861 65.152 63.200 0.152 0.000 1.031 237 S HN 0.278 nan 8.310 nan 0.000 0.483 238 V N 3.608 123.607 119.914 0.142 0.000 2.349 238 V HA 0.438 4.561 4.120 0.006 0.000 0.284 238 V C -1.085 175.076 176.094 0.111 0.000 1.014 238 V CA -0.558 61.802 62.300 0.101 0.000 0.826 238 V CB 0.493 32.348 31.823 0.054 0.000 1.009 238 V HN 0.904 nan 8.190 nan 0.000 0.431 239 F N 3.773 123.728 119.950 0.007 0.000 2.405 239 F HA 0.637 5.167 4.527 0.004 0.000 0.355 239 F C 0.558 176.353 175.800 -0.008 0.000 1.121 239 F CA 0.267 58.270 58.000 0.005 0.000 1.112 239 F CB 1.288 40.290 39.000 0.004 0.000 1.126 239 F HN 0.432 nan 8.300 nan 0.000 0.481 240 S N 4.817 120.381 115.700 -0.227 0.000 2.482 240 S HA 0.650 5.123 4.470 0.006 0.000 0.303 240 S C -1.192 173.342 174.600 -0.110 0.000 1.091 240 S CA -0.750 57.400 58.200 -0.083 0.000 1.057 240 S CB 1.906 65.048 63.200 -0.095 0.000 1.031 240 S HN 0.571 nan 8.310 nan 0.000 0.485 241 V N 3.612 123.542 119.914 0.027 0.000 2.483 241 V HA 0.705 4.828 4.120 0.006 0.000 0.297 241 V C -0.931 175.173 176.094 0.017 0.000 1.027 241 V CA -0.022 62.305 62.300 0.045 0.000 0.855 241 V CB 1.656 33.565 31.823 0.142 0.000 0.995 241 V HN 0.891 nan 8.190 nan 0.000 0.424 242 T N 8.376 122.937 114.554 0.011 0.000 2.807 242 T HA 0.664 5.017 4.350 0.006 0.000 0.279 242 T C -0.490 174.235 174.700 0.041 0.000 0.993 242 T CA -0.101 62.004 62.100 0.008 0.000 0.970 242 T CB 1.118 70.003 68.868 0.028 0.000 0.950 242 T HN 0.583 nan 8.240 nan 0.000 0.441 243 I N 3.169 123.738 120.570 -0.002 0.000 2.418 243 I HA 0.326 4.499 4.170 0.006 0.000 0.287 243 I C 0.035 176.148 176.117 -0.007 0.000 1.008 243 I CA -0.858 60.468 61.300 0.044 0.000 1.104 243 I CB 1.263 39.264 38.000 0.001 0.000 1.264 243 I HN 0.521 nan 8.210 nan 0.000 0.438 244 H N 7.465 126.563 119.070 0.045 0.000 2.517 244 H HA 0.582 5.141 4.556 0.006 0.000 0.317 244 H C -0.774 174.604 175.328 0.085 0.000 1.080 244 H CA -0.436 55.635 56.048 0.038 0.000 1.301 244 H CB 1.704 31.480 29.762 0.024 0.000 1.425 244 H HN 0.416 nan 8.280 nan 0.000 0.471 245 M N 2.844 122.526 119.600 0.137 0.000 2.326 245 M HA 0.252 4.736 4.480 0.006 0.000 0.306 245 M C -0.430 175.926 176.300 0.093 0.000 1.054 245 M CA -0.608 54.771 55.300 0.131 0.000 0.922 245 M CB 2.819 35.452 32.600 0.054 0.000 1.632 245 M HN 0.303 nan 8.290 nan 0.000 0.436 246 K N 2.574 123.038 120.400 0.106 0.000 2.473 246 K HA 0.284 4.607 4.320 0.006 0.000 0.246 246 K C -1.086 175.556 176.600 0.069 0.000 1.011 246 K CA -0.295 56.035 56.287 0.072 0.000 0.984 246 K CB 1.052 33.593 32.500 0.068 0.000 1.250 246 K HN 0.675 nan 8.250 nan 0.000 0.454 247 E N 3.177 123.404 120.200 0.045 0.000 2.174 247 E HA 0.119 4.473 4.350 0.006 0.000 0.282 247 E C -1.069 175.549 176.600 0.030 0.000 0.992 247 E CA -0.568 55.854 56.400 0.037 0.000 0.803 247 E CB 1.113 30.823 29.700 0.016 0.000 1.090 247 E HN 0.562 nan 8.360 nan 0.000 0.396 248 T N 2.135 116.709 114.554 0.033 0.000 2.756 248 T HA 0.298 4.651 4.350 0.006 0.000 0.290 248 T C 0.115 174.828 174.700 0.021 0.000 0.985 248 T CA -0.669 61.446 62.100 0.025 0.000 0.955 248 T CB 1.172 70.056 68.868 0.026 0.000 0.930 248 T HN 0.337 nan 8.240 nan 0.000 0.451 249 T N 4.428 118.992 114.554 0.016 0.000 2.734 249 T HA 0.166 4.519 4.350 0.006 0.000 0.314 249 T C 2.096 176.805 174.700 0.014 0.000 1.057 249 T CA -0.218 61.890 62.100 0.013 0.000 1.047 249 T CB 0.141 69.015 68.868 0.010 0.000 0.991 249 T HN 0.718 nan 8.240 nan 0.000 0.540 250 I N -0.260 120.318 120.570 0.012 0.000 2.315 250 I HA -0.181 3.992 4.170 0.006 0.000 0.251 250 I C 1.297 177.421 176.117 0.011 0.000 1.125 250 I CA 1.491 62.798 61.300 0.012 0.000 1.392 250 I CB -0.534 37.473 38.000 0.011 0.000 1.065 250 I HN 0.417 nan 8.210 nan 0.000 0.424 251 D N 0.989 121.395 120.400 0.010 0.000 2.340 251 D HA 0.131 4.774 4.640 0.006 0.000 0.220 251 D C 1.784 178.090 176.300 0.010 0.000 1.039 251 D CA 1.024 55.029 54.000 0.009 0.000 0.866 251 D CB 0.621 41.426 40.800 0.008 0.000 0.913 251 D HN 0.602 nan 8.370 nan 0.000 0.523 252 G N 1.892 110.699 108.800 0.012 0.000 2.157 252 G HA2 -0.295 3.669 3.960 0.006 0.000 0.248 252 G HA3 -0.295 3.669 3.960 0.006 0.000 0.248 252 G C 0.179 175.086 174.900 0.012 0.000 0.979 252 G CA 0.147 45.254 45.100 0.012 0.000 0.650 252 G HN 0.419 nan 8.290 nan 0.000 0.529 253 E N 1.062 121.268 120.200 0.011 0.000 2.316 253 E HA 0.472 4.825 4.350 0.006 0.000 0.275 253 E C 0.463 177.070 176.600 0.012 0.000 1.029 253 E CA -0.196 56.211 56.400 0.010 0.000 0.871 253 E CB 0.238 29.943 29.700 0.009 0.000 1.022 253 E HN 0.584 nan 8.360 nan 0.000 0.418 254 E N 4.788 124.995 120.200 0.012 0.000 2.133 254 E HA 0.369 4.722 4.350 0.006 0.000 0.274 254 E C -1.030 175.576 176.600 0.011 0.000 0.930 254 E CA -0.620 55.789 56.400 0.015 0.000 0.770 254 E CB 1.037 30.747 29.700 0.018 0.000 1.104 254 E HN 0.348 nan 8.360 nan 0.000 0.403 255 L N 3.494 124.723 121.223 0.010 0.000 2.313 255 L HA 0.480 4.823 4.340 0.006 0.000 0.283 255 L C -0.787 176.084 176.870 0.003 0.000 1.013 255 L CA -1.419 53.422 54.840 0.001 0.000 0.816 255 L CB 1.753 43.810 42.059 -0.004 0.000 1.236 255 L HN 0.483 nan 8.230 nan 0.000 0.419 256 V N 4.211 124.123 119.914 -0.003 0.000 2.370 256 V HA 0.477 4.601 4.120 0.006 0.000 0.283 256 V C -0.050 176.025 176.094 -0.031 0.000 1.023 256 V CA -0.587 61.714 62.300 0.001 0.000 0.857 256 V CB 1.349 33.179 31.823 0.012 0.000 0.985 256 V HN 0.780 nan 8.190 nan 0.000 0.443 257 K N 5.207 125.581 120.400 -0.043 0.000 2.480 257 K HA 0.791 5.114 4.320 0.006 0.000 0.258 257 K C -1.578 174.940 176.600 -0.137 0.000 0.990 257 K CA -0.952 55.273 56.287 -0.103 0.000 0.857 257 K CB 3.026 35.449 32.500 -0.129 0.000 1.384 257 K HN 0.407 nan 8.250 nan 0.000 0.446 258 I N 0.728 121.174 120.570 -0.207 0.000 2.478 258 I HA 0.385 4.558 4.170 0.006 0.000 0.287 258 I C -0.436 175.545 176.117 -0.226 0.000 1.042 258 I CA -0.750 60.370 61.300 -0.301 0.000 1.067 258 I CB 2.304 40.077 38.000 -0.378 0.000 1.233 258 I HN 0.875 nan 8.210 nan 0.000 0.431 259 G N 4.754 113.446 108.800 -0.179 0.000 2.495 259 G HA2 0.656 4.619 3.960 0.006 0.000 0.318 259 G HA3 0.656 4.619 3.960 0.006 0.000 0.318 259 G C -1.492 173.359 174.900 -0.082 0.000 1.257 259 G CA -0.527 44.507 45.100 -0.110 0.000 0.962 259 G HN 0.516 nan 8.290 nan 0.000 0.483 260 K N 0.820 121.192 120.400 -0.047 0.000 2.422 260 K HA 0.675 4.998 4.320 0.006 0.000 0.251 260 K C -1.867 174.731 176.600 -0.004 0.000 0.933 260 K CA -0.838 55.433 56.287 -0.027 0.000 0.798 260 K CB 2.325 34.804 32.500 -0.034 0.000 1.238 260 K HN 0.356 nan 8.250 nan 0.000 0.428 261 L N 3.025 124.253 121.223 0.008 0.000 2.409 261 L HA 0.482 4.826 4.340 0.006 0.000 0.272 261 L C -1.760 175.123 176.870 0.023 0.000 0.980 261 L CA -0.127 54.724 54.840 0.018 0.000 0.826 261 L CB 1.841 43.922 42.059 0.037 0.000 1.268 261 L HN 0.683 nan 8.230 nan 0.000 0.407 262 N N 5.311 124.003 118.700 -0.014 0.000 2.408 262 N HA 0.675 5.419 4.740 0.006 0.000 0.280 262 N C -1.449 174.030 175.510 -0.051 0.000 1.002 262 N CA -0.502 52.529 53.050 -0.032 0.000 0.907 262 N CB 1.598 40.023 38.487 -0.102 0.000 1.161 262 N HN 0.482 nan 8.380 nan 0.000 0.488 263 L N 2.656 123.896 121.223 0.028 0.000 2.316 263 L HA 0.524 4.867 4.340 0.006 0.000 0.280 263 L C -0.967 175.916 176.870 0.021 0.000 1.006 263 L CA -0.937 53.911 54.840 0.013 0.000 0.836 263 L CB 1.451 43.546 42.059 0.060 0.000 1.221 263 L HN 0.224 nan 8.230 nan 0.000 0.418 264 V N 1.715 121.598 119.914 -0.051 0.000 2.384 264 V HA 0.304 4.427 4.120 0.006 0.000 0.287 264 V C -0.507 175.663 176.094 0.127 0.000 1.020 264 V CA -0.499 61.808 62.300 0.011 0.000 0.850 264 V CB 1.890 33.617 31.823 -0.160 0.000 0.987 264 V HN 0.587 nan 8.190 nan 0.000 0.436 265 D N 5.206 125.691 120.400 0.141 0.000 2.454 265 D HA 0.392 5.035 4.640 0.006 0.000 0.225 265 D C -0.243 176.150 176.300 0.155 0.000 1.081 265 D CA -0.206 53.868 54.000 0.125 0.000 0.864 265 D CB 1.068 41.914 40.800 0.076 0.000 1.040 265 D HN 0.375 nan 8.370 nan 0.000 0.517 266 L N 1.940 123.280 121.223 0.195 0.000 2.436 266 L HA 0.395 4.739 4.340 0.006 0.000 0.265 266 L C 1.201 178.083 176.870 0.019 0.000 1.168 266 L CA -0.859 54.139 54.840 0.263 0.000 0.815 266 L CB 0.794 43.026 42.059 0.289 0.000 1.109 266 L HN 0.376 nan 8.230 nan 0.000 0.462 267 A N 1.621 124.336 122.820 -0.175 0.000 2.555 267 A HA 0.304 4.627 4.320 0.006 0.000 0.233 267 A C 0.754 178.194 177.584 -0.240 0.000 1.060 267 A CA 0.216 52.033 52.037 -0.366 0.000 0.759 267 A CB -0.223 18.388 19.000 -0.648 0.000 0.995 267 A HN 0.843 nan 8.150 nan 0.000 0.506 268 G N 0.626 109.292 108.800 -0.223 0.000 2.353 268 G HA2 0.317 4.280 3.960 0.006 0.000 0.239 268 G HA3 0.317 4.280 3.960 0.006 0.000 0.239 268 G C 1.046 175.783 174.900 -0.273 0.000 1.295 268 G CA 0.336 45.293 45.100 -0.238 0.000 0.884 268 G HN 1.498 nan 8.290 nan 0.000 0.537 269 S N 0.808 116.267 115.700 -0.402 0.000 2.561 269 S HA -0.015 4.458 4.470 0.006 0.000 0.225 269 S C 0.979 175.462 174.600 -0.195 0.000 0.977 269 S CA 0.373 58.336 58.200 -0.397 0.000 0.926 269 S CB -0.171 62.593 63.200 -0.727 0.000 0.769 269 S HN 0.806 nan 8.310 nan 0.000 0.533 270 E N 2.365 122.471 120.200 -0.156 0.000 2.415 270 E HA 0.085 4.438 4.350 0.006 0.000 0.262 270 E C -0.373 176.193 176.600 -0.056 0.000 1.038 270 E CA -0.283 56.064 56.400 -0.088 0.000 0.921 270 E CB 0.323 29.978 29.700 -0.074 0.000 0.950 270 E HN 0.218 nan 8.360 nan 0.000 0.438 289 N N 0.932 119.619 118.700 -0.022 0.000 2.949 289 N HA 0.173 4.916 4.740 0.006 0.000 0.243 289 N C 0.876 176.412 175.510 0.043 0.000 1.113 289 N CA -0.067 52.982 53.050 -0.002 0.000 0.980 289 N CB 0.620 39.109 38.487 0.004 0.000 1.256 289 N HN 0.158 nan 8.380 nan 0.000 0.508 290 Q N 0.913 120.730 119.800 0.028 0.000 2.112 290 Q HA -0.148 4.195 4.340 0.006 0.000 0.206 290 Q C 1.264 177.287 176.000 0.039 0.000 0.987 290 Q CA 1.917 57.737 55.803 0.029 0.000 0.858 290 Q CB -0.078 28.671 28.738 0.017 0.000 0.905 290 Q HN 0.506 nan 8.270 nan 0.000 0.420 291 S N -0.325 115.408 115.700 0.055 0.000 2.368 291 S HA -0.090 4.383 4.470 0.006 0.000 0.224 291 S C 1.599 176.193 174.600 -0.011 0.000 1.029 291 S CA 0.976 59.163 58.200 -0.022 0.000 0.988 291 S CB -0.362 62.739 63.200 -0.165 0.000 0.838 291 S HN 0.395 nan 8.310 nan 0.000 0.462 292 L N 1.805 123.114 121.223 0.142 0.000 2.056 292 L HA 0.041 4.384 4.340 0.006 0.000 0.207 292 L C 1.951 178.892 176.870 0.119 0.000 1.078 292 L CA 1.515 56.462 54.840 0.177 0.000 0.749 292 L CB -0.652 41.537 42.059 0.217 0.000 0.901 292 L HN 0.271 nan 8.230 nan 0.000 0.433 293 L N -1.343 119.932 121.223 0.086 0.000 2.012 293 L HA -0.243 4.100 4.340 0.006 0.000 0.210 293 L C 2.312 179.211 176.870 0.049 0.000 1.073 293 L CA 1.912 56.793 54.840 0.068 0.000 0.748 293 L CB -1.010 41.076 42.059 0.045 0.000 0.891 293 L HN 0.265 nan 8.230 nan 0.000 0.431 294 T N -0.039 114.532 114.554 0.028 0.000 2.821 294 T HA -0.165 4.188 4.350 0.006 0.000 0.267 294 T C 1.816 176.508 174.700 -0.013 0.000 1.046 294 T CA 1.125 63.225 62.100 -0.001 0.000 1.139 294 T CB -0.250 68.616 68.868 -0.003 0.000 0.871 294 T HN 0.126 nan 8.240 nan 0.000 0.454 295 L N 1.735 122.963 121.223 0.009 0.000 1.990 295 L HA -0.034 4.309 4.340 0.006 0.000 0.213 295 L C 2.574 179.453 176.870 0.015 0.000 1.072 295 L CA 2.280 57.124 54.840 0.007 0.000 0.755 295 L CB -1.226 40.851 42.059 0.030 0.000 0.889 295 L HN 0.290 nan 8.230 nan 0.000 0.432 296 G N -0.989 107.874 108.800 0.105 0.000 2.440 296 G HA2 -0.296 3.667 3.960 0.006 0.000 0.218 296 G HA3 -0.296 3.667 3.960 0.006 0.000 0.218 296 G C 1.741 176.606 174.900 -0.058 0.000 1.154 296 G CA 1.005 46.153 45.100 0.080 0.000 0.767 296 G HN 0.449 nan 8.290 nan 0.000 0.552 297 R N -0.396 120.080 120.500 -0.041 0.000 2.090 297 R HA 0.062 4.406 4.340 0.006 0.000 0.228 297 R C 2.666 178.884 176.300 -0.137 0.000 1.110 297 R CA 0.819 56.874 56.100 -0.075 0.000 0.973 297 R CB -0.440 29.831 30.300 -0.049 0.000 0.869 297 R HN 0.288 nan 8.270 nan 0.000 0.440 298 V N 1.475 121.291 119.914 -0.164 0.000 2.295 298 V HA -0.255 3.869 4.120 0.006 0.000 0.246 298 V C 2.231 178.189 176.094 -0.225 0.000 1.049 298 V CA 1.805 63.950 62.300 -0.259 0.000 1.024 298 V CB -0.365 31.294 31.823 -0.273 0.000 0.648 298 V HN 0.263 nan 8.190 nan 0.000 0.447 299 I N -0.087 120.364 120.570 -0.198 0.000 2.208 299 I HA -0.271 3.902 4.170 0.006 0.000 0.245 299 I C 2.545 178.537 176.117 -0.209 0.000 1.097 299 I CA 1.956 63.121 61.300 -0.225 0.000 1.363 299 I CB -0.698 37.103 38.000 -0.331 0.000 1.051 299 I HN 0.338 nan 8.210 nan 0.000 0.413 300 T N 0.765 115.201 114.554 -0.196 0.000 2.684 300 T HA -0.215 4.138 4.350 0.006 0.000 0.267 300 T C 2.062 176.686 174.700 -0.126 0.000 1.036 300 T CA 1.614 63.623 62.100 -0.151 0.000 1.148 300 T CB -0.398 68.398 68.868 -0.119 0.000 0.863 300 T HN 0.504 nan 8.240 nan 0.000 0.436 301 A N 1.066 123.803 122.820 -0.139 0.000 1.902 301 A HA 0.006 4.329 4.320 0.006 0.000 0.217 301 A C 2.324 179.835 177.584 -0.122 0.000 1.181 301 A CA 1.237 53.195 52.037 -0.132 0.000 0.623 301 A CB -0.856 18.036 19.000 -0.180 0.000 0.818 301 A HN 0.482 nan 8.150 nan 0.000 0.443 302 L N -0.107 121.033 121.223 -0.139 0.000 2.083 302 L HA -0.160 4.183 4.340 0.006 0.000 0.209 302 L C 2.705 179.526 176.870 -0.082 0.000 1.083 302 L CA 1.507 56.287 54.840 -0.100 0.000 0.752 302 L CB -0.589 41.415 42.059 -0.092 0.000 0.899 302 L HN 0.475 nan 8.230 nan 0.000 0.433 303 V N -2.873 116.982 119.914 -0.099 0.000 2.488 303 V HA -0.138 3.986 4.120 0.006 0.000 0.246 303 V C 1.787 177.840 176.094 -0.068 0.000 1.046 303 V CA 1.345 63.593 62.300 -0.088 0.000 1.053 303 V CB -0.544 31.214 31.823 -0.108 0.000 0.679 303 V HN 0.421 nan 8.190 nan 0.000 0.458 304 E N 1.283 121.443 120.200 -0.067 0.000 2.502 304 E HA 0.048 4.401 4.350 0.006 0.000 0.194 304 E C 0.417 176.993 176.600 -0.041 0.000 1.062 304 E CA 0.310 56.679 56.400 -0.050 0.000 0.867 304 E CB -0.080 29.590 29.700 -0.049 0.000 0.888 304 E HN 0.717 nan 8.360 nan 0.000 0.510 305 R N 0.020 120.493 120.500 -0.045 0.000 3.405 305 R HA -0.155 4.188 4.340 0.006 0.000 0.258 305 R C -0.953 175.332 176.300 -0.026 0.000 1.030 305 R CA 0.751 56.830 56.100 -0.034 0.000 0.691 305 R CB -3.408 26.878 30.300 -0.023 0.000 1.093 305 R HN -0.075 nan 8.270 nan 0.000 0.448 306 T N 2.992 117.525 114.554 -0.034 0.000 2.908 306 T HA 0.142 4.496 4.350 0.006 0.000 0.301 306 T C -0.546 174.150 174.700 -0.007 0.000 1.019 306 T CA -0.542 61.547 62.100 -0.018 0.000 1.152 306 T CB 1.146 69.999 68.868 -0.025 0.000 0.966 306 T HN 0.233 nan 8.240 nan 0.000 0.540 307 P HA -0.151 nan 4.420 nan 0.000 0.216 307 P C 0.419 177.762 177.300 0.071 0.000 1.150 307 P CA 1.151 64.275 63.100 0.041 0.000 0.837 307 P CB 0.017 31.747 31.700 0.049 0.000 0.786 308 H N 0.358 119.417 119.070 -0.019 0.000 2.562 308 H HA 0.317 4.867 4.556 -0.010 0.000 0.314 308 H C -0.987 174.300 175.328 -0.069 0.000 1.079 308 H CA -0.510 55.523 56.048 -0.024 0.000 1.349 308 H CB 0.869 30.619 29.762 -0.020 0.000 1.432 308 H HN -0.233 nan 8.280 nan 0.000 0.479 309 V N 8.738 128.295 119.914 -0.595 0.000 2.357 309 V HA 0.174 4.298 4.120 0.006 0.000 0.284 309 V C -1.786 173.796 176.094 -0.854 0.000 1.018 309 V CA -1.476 60.438 62.300 -0.644 0.000 0.841 309 V CB 1.646 33.099 31.823 -0.616 0.000 0.991 309 V HN 0.781 nan 8.190 nan 0.000 0.437 310 P HA 0.075 nan 4.420 nan 0.000 0.237 310 P C 0.431 177.601 177.300 -0.217 0.000 1.723 310 P CA -0.073 62.809 63.100 -0.363 0.000 0.882 310 P CB -0.144 31.471 31.700 -0.141 0.000 1.810 311 Y N 1.020 121.253 120.300 -0.111 0.000 2.114 311 Y HA -0.190 4.375 4.550 0.025 0.000 0.282 311 Y C 2.501 178.390 175.900 -0.020 0.000 1.165 311 Y CA 1.552 59.622 58.100 -0.050 0.000 1.148 311 Y CB -0.988 37.449 38.460 -0.039 0.000 0.972 311 Y HN 0.074 nan 8.280 nan 0.000 0.504 312 R N 0.462 121.061 120.500 0.164 0.000 2.316 312 R HA -0.085 4.258 4.340 0.006 0.000 0.202 312 R C 1.368 177.711 176.300 0.071 0.000 1.029 312 R CA 0.681 56.848 56.100 0.111 0.000 1.018 312 R CB -0.250 30.115 30.300 0.109 0.000 0.888 312 R HN 0.543 nan 8.270 nan 0.000 0.471 313 E N 0.519 120.753 120.200 0.058 0.000 2.511 313 E HA -0.043 4.310 4.350 0.006 0.000 0.196 313 E C 0.157 176.772 176.600 0.026 0.000 1.066 313 E CA 0.403 56.827 56.400 0.038 0.000 0.871 313 E CB 0.296 30.015 29.700 0.031 0.000 0.863 313 E HN 0.187 nan 8.360 nan 0.000 0.520 314 S N -1.197 114.520 115.700 0.029 0.000 2.570 314 S HA 0.282 4.756 4.470 0.006 0.000 0.270 314 S C 0.410 175.020 174.600 0.017 0.000 1.149 314 S CA -1.016 57.194 58.200 0.016 0.000 0.837 314 S CB 1.812 65.014 63.200 0.004 0.000 1.124 314 S HN -0.254 nan 8.310 nan 0.000 0.465 315 K N 0.508 120.910 120.400 0.004 0.000 2.026 315 K HA -0.026 4.298 4.320 0.006 0.000 0.208 315 K C 1.885 178.488 176.600 0.005 0.000 1.048 315 K CA 1.345 57.631 56.287 -0.001 0.000 0.929 315 K CB -1.097 31.400 32.500 -0.004 0.000 0.713 315 K HN 0.580 nan 8.250 nan 0.000 0.439 316 L N 1.746 122.957 121.223 -0.019 0.000 2.012 316 L HA -0.194 4.150 4.340 0.006 0.000 0.210 316 L C 2.280 179.175 176.870 0.042 0.000 1.073 316 L CA 2.527 57.349 54.840 -0.029 0.000 0.748 316 L CB -1.124 40.827 42.059 -0.180 0.000 0.891 316 L HN 0.432 nan 8.230 nan 0.000 0.431 317 T N -3.775 110.813 114.554 0.056 0.000 3.023 317 T HA -0.085 4.268 4.350 0.006 0.000 0.266 317 T C 1.982 176.777 174.700 0.158 0.000 1.093 317 T CA 0.816 62.999 62.100 0.139 0.000 1.129 317 T CB -0.368 68.578 68.868 0.130 0.000 0.899 317 T HN 0.369 nan 8.240 nan 0.000 0.491 318 R N 0.495 121.049 120.500 0.091 0.000 2.073 318 R HA 0.259 4.603 4.340 0.006 0.000 0.229 318 R C 2.435 178.747 176.300 0.019 0.000 1.120 318 R CA 1.240 57.370 56.100 0.051 0.000 0.967 318 R CB -0.495 29.825 30.300 0.034 0.000 0.862 318 R HN 0.370 nan 8.270 nan 0.000 0.436 319 I N 0.807 121.393 120.570 0.027 0.000 2.286 319 I HA -0.239 3.934 4.170 0.006 0.000 0.248 319 I C 1.492 177.624 176.117 0.025 0.000 1.115 319 I CA 1.318 62.630 61.300 0.020 0.000 1.392 319 I CB 0.076 38.090 38.000 0.023 0.000 1.065 319 I HN 0.125 nan 8.210 nan 0.000 0.418 320 L N 0.049 121.309 121.223 0.063 0.000 2.818 320 L HA 0.126 4.469 4.340 0.006 0.000 0.243 320 L C 1.924 178.848 176.870 0.091 0.000 1.185 320 L CA -0.032 54.864 54.840 0.095 0.000 0.988 320 L CB -0.103 42.075 42.059 0.199 0.000 1.292 320 L HN 0.253 nan 8.230 nan 0.000 0.519 321 Q N 0.930 120.723 119.800 -0.010 0.000 2.135 321 Q HA -0.284 4.059 4.340 0.006 0.000 0.204 321 Q C 1.525 177.419 176.000 -0.177 0.000 0.981 321 Q CA 2.220 57.900 55.803 -0.205 0.000 0.856 321 Q CB 0.164 28.625 28.738 -0.462 0.000 0.902 321 Q HN 0.440 nan 8.270 nan 0.000 0.425 322 D N -0.887 119.455 120.400 -0.097 0.000 2.264 322 D HA -0.049 4.595 4.640 0.006 0.000 0.208 322 D C 1.199 177.512 176.300 0.022 0.000 0.966 322 D CA 0.933 54.902 54.000 -0.051 0.000 0.864 322 D CB 0.072 40.850 40.800 -0.037 0.000 0.933 322 D HN 0.149 nan 8.370 nan 0.000 0.499 323 S N -0.887 114.857 115.700 0.072 0.000 2.603 323 S HA 0.158 4.631 4.470 0.006 0.000 0.220 323 S C 0.573 175.304 174.600 0.218 0.000 0.967 323 S CA 0.036 58.322 58.200 0.145 0.000 0.920 323 S CB 0.324 63.623 63.200 0.165 0.000 0.773 323 S HN 0.221 nan 8.310 nan 0.000 0.529 324 L N 1.302 122.643 121.223 0.196 0.000 2.433 324 L HA 0.488 4.832 4.340 0.006 0.000 0.256 324 L C 0.827 177.826 176.870 0.214 0.000 1.063 324 L CA -0.531 54.439 54.840 0.217 0.000 0.922 324 L CB 0.833 43.063 42.059 0.285 0.000 1.238 324 L HN 0.233 nan 8.230 nan 0.000 0.466 325 G N 1.180 110.058 108.800 0.129 0.000 2.160 325 G HA2 -0.198 3.766 3.960 0.006 0.000 0.244 325 G HA3 -0.198 3.766 3.960 0.006 0.000 0.244 325 G C 0.348 175.295 174.900 0.078 0.000 1.022 325 G CA 0.146 45.308 45.100 0.103 0.000 0.741 325 G HN 0.791 nan 8.290 nan 0.000 0.508 326 G N -1.294 107.538 108.800 0.054 0.000 3.008 326 G HA2 0.604 4.568 3.960 0.006 0.000 0.181 326 G HA3 0.604 4.568 3.960 0.006 0.000 0.181 326 G C 0.689 175.602 174.900 0.021 0.000 1.309 326 G CA -0.411 44.698 45.100 0.015 0.000 1.009 326 G HN 0.268 nan 8.290 nan 0.000 0.584 327 R N -0.460 120.049 120.500 0.016 0.000 2.359 327 R HA 0.188 4.532 4.340 0.006 0.000 0.231 327 R C 0.056 176.379 176.300 0.038 0.000 0.913 327 R CA 0.066 56.182 56.100 0.026 0.000 1.075 327 R CB 0.254 30.571 30.300 0.029 0.000 1.087 327 R HN 0.256 nan 8.270 nan 0.000 0.515 328 T N 1.164 115.740 114.554 0.037 0.000 2.882 328 T HA 0.166 4.520 4.350 0.006 0.000 0.287 328 T C -0.017 174.708 174.700 0.042 0.000 0.992 328 T CA -0.453 61.673 62.100 0.043 0.000 1.076 328 T CB 1.659 70.548 68.868 0.035 0.000 0.961 328 T HN 0.121 nan 8.240 nan 0.000 0.490 329 R N 2.323 122.844 120.500 0.034 0.000 2.248 329 R HA 0.299 4.642 4.340 0.006 0.000 0.328 329 R C -0.790 175.538 176.300 0.047 0.000 1.067 329 R CA 0.008 56.123 56.100 0.025 0.000 0.924 329 R CB 0.123 30.424 30.300 0.002 0.000 1.013 329 R HN 0.548 nan 8.270 nan 0.000 0.454 330 T N 2.628 117.227 114.554 0.074 0.000 2.829 330 T HA 0.406 4.759 4.350 0.006 0.000 0.280 330 T C -0.974 173.809 174.700 0.137 0.000 0.999 330 T CA -0.499 61.677 62.100 0.126 0.000 0.983 330 T CB 1.805 70.798 68.868 0.209 0.000 0.968 330 T HN 0.551 nan 8.240 nan 0.000 0.446 331 S N 1.934 117.733 115.700 0.165 0.000 2.570 331 S HA 0.705 5.178 4.470 0.006 0.000 0.286 331 S C -0.839 173.915 174.600 0.257 0.000 1.099 331 S CA -0.758 57.542 58.200 0.168 0.000 0.913 331 S CB 1.241 64.512 63.200 0.118 0.000 1.085 331 S HN 0.560 nan 8.310 nan 0.000 0.480 332 I N 2.076 122.777 120.570 0.219 0.000 2.465 332 I HA 0.448 4.621 4.170 0.006 0.000 0.291 332 I C -1.072 175.149 176.117 0.174 0.000 1.014 332 I CA -0.612 60.833 61.300 0.242 0.000 1.093 332 I CB 1.561 39.660 38.000 0.165 0.000 1.267 332 I HN 0.469 nan 8.210 nan 0.000 0.431 333 I N 5.764 126.442 120.570 0.179 0.000 2.307 333 I HA 0.411 4.584 4.170 0.006 0.000 0.289 333 I C 0.367 176.557 176.117 0.121 0.000 1.021 333 I CA -0.356 61.020 61.300 0.127 0.000 1.224 333 I CB 1.382 39.446 38.000 0.108 0.000 1.376 333 I HN 0.581 nan 8.210 nan 0.000 0.470 334 A N 4.978 127.834 122.820 0.060 0.000 2.276 334 A HA 0.580 4.903 4.320 0.006 0.000 0.300 334 A C 0.376 177.964 177.584 0.006 0.000 1.235 334 A CA -0.416 51.661 52.037 0.067 0.000 0.867 334 A CB 0.183 19.185 19.000 0.002 0.000 1.137 334 A HN 0.710 nan 8.150 nan 0.000 0.527 335 T N 0.872 115.439 114.554 0.022 0.000 2.837 335 T HA 0.686 5.039 4.350 0.006 0.000 0.285 335 T C -0.033 174.642 174.700 -0.041 0.000 0.984 335 T CA -0.406 61.687 62.100 -0.013 0.000 1.049 335 T CB 0.516 69.380 68.868 -0.006 0.000 0.947 335 T HN 0.960 nan 8.240 nan 0.000 0.472 336 I N -1.159 119.378 120.570 -0.055 0.000 3.074 336 I HA 0.814 4.987 4.170 0.006 0.000 0.310 336 I C -0.517 175.553 176.117 -0.078 0.000 1.153 336 I CA -1.203 60.059 61.300 -0.064 0.000 0.993 336 I CB 2.276 40.235 38.000 -0.069 0.000 1.237 336 I HN 0.642 nan 8.210 nan 0.000 0.443 337 S N 1.990 117.645 115.700 -0.075 0.000 2.509 337 S HA 0.599 5.073 4.470 0.006 0.000 0.297 337 S C -1.840 172.690 174.600 -0.118 0.000 1.118 337 S CA -1.695 56.448 58.200 -0.095 0.000 1.074 337 S CB 1.428 64.596 63.200 -0.052 0.000 1.038 337 S HN 0.673 nan 8.310 nan 0.000 0.498 338 P HA 0.173 nan 4.420 nan 0.000 0.241 338 P C 0.026 177.273 177.300 -0.088 0.000 1.191 338 P CA 0.162 63.083 63.100 -0.299 0.000 0.771 338 P CB -0.054 31.155 31.700 -0.818 0.000 0.929 339 A N 0.807 123.650 122.820 0.039 0.000 2.331 339 A HA 0.361 4.684 4.320 0.006 0.000 0.283 339 A C 1.630 179.291 177.584 0.129 0.000 1.142 339 A CA 0.010 52.181 52.037 0.224 0.000 0.812 339 A CB 0.352 19.492 19.000 0.235 0.000 1.074 339 A HN 0.160 nan 8.150 nan 0.000 0.497 340 S N 3.032 118.817 115.700 0.141 0.000 2.400 340 S HA -0.168 4.306 4.470 0.006 0.000 0.232 340 S C 1.748 176.388 174.600 0.067 0.000 1.025 340 S CA 1.139 59.395 58.200 0.094 0.000 0.993 340 S CB -0.503 62.751 63.200 0.091 0.000 0.808 340 S HN 0.713 nan 8.310 nan 0.000 0.478 341 L N 1.867 123.129 121.223 0.065 0.000 2.081 341 L HA -0.113 4.230 4.340 0.006 0.000 0.212 341 L C 0.821 177.712 176.870 0.034 0.000 1.080 341 L CA 1.836 56.701 54.840 0.043 0.000 0.754 341 L CB -0.838 41.245 42.059 0.040 0.000 0.893 341 L HN 0.384 nan 8.230 nan 0.000 0.433 342 N N -0.151 118.571 118.700 0.036 0.000 2.268 342 N HA -0.033 4.710 4.740 0.006 0.000 0.204 342 N C 1.513 177.036 175.510 0.022 0.000 1.124 342 N CA -0.030 53.032 53.050 0.020 0.000 0.838 342 N CB 0.399 38.891 38.487 0.009 0.000 0.994 342 N HN 0.211 nan 8.380 nan 0.000 0.489 343 L N 1.793 123.037 121.223 0.035 0.000 1.997 343 L HA -0.220 4.123 4.340 0.006 0.000 0.216 343 L C 2.209 179.102 176.870 0.038 0.000 1.074 343 L CA 1.978 56.843 54.840 0.041 0.000 0.763 343 L CB -0.493 41.594 42.059 0.047 0.000 0.890 343 L HN 0.215 nan 8.230 nan 0.000 0.434 344 E N -1.194 119.027 120.200 0.034 0.000 2.072 344 E HA -0.223 4.130 4.350 0.006 0.000 0.191 344 E C 1.964 178.584 176.600 0.033 0.000 0.985 344 E CA 1.184 57.606 56.400 0.036 0.000 0.801 344 E CB -0.050 29.669 29.700 0.031 0.000 0.750 344 E HN 0.536 nan 8.360 nan 0.000 0.452 345 E N -0.004 120.207 120.200 0.018 0.000 2.150 345 E HA -0.109 4.244 4.350 0.006 0.000 0.193 345 E C 2.133 178.738 176.600 0.007 0.000 0.985 345 E CA 1.128 57.532 56.400 0.007 0.000 0.814 345 E CB -0.299 29.392 29.700 -0.016 0.000 0.752 345 E HN 0.271 nan 8.360 nan 0.000 0.466 346 T N 1.919 116.476 114.554 0.006 0.000 2.708 346 T HA -0.094 4.259 4.350 0.006 0.000 0.266 346 T C 2.122 176.821 174.700 -0.001 0.000 1.037 346 T CA 0.824 62.922 62.100 -0.003 0.000 1.146 346 T CB -0.246 68.622 68.868 -0.001 0.000 0.865 346 T HN 0.097 nan 8.240 nan 0.000 0.435 347 L N 0.768 122.008 121.223 0.029 0.000 2.042 347 L HA -0.144 4.199 4.340 0.006 0.000 0.210 347 L C 2.876 179.775 176.870 0.048 0.000 1.076 347 L CA 1.244 56.114 54.840 0.049 0.000 0.749 347 L CB -0.659 41.459 42.059 0.099 0.000 0.893 347 L HN 0.291 nan 8.230 nan 0.000 0.432 348 S N -0.859 114.881 115.700 0.066 0.000 2.356 348 S HA -0.202 4.271 4.470 0.006 0.000 0.223 348 S C 2.005 176.692 174.600 0.145 0.000 1.032 348 S CA 2.078 60.340 58.200 0.104 0.000 1.005 348 S CB -0.203 63.051 63.200 0.090 0.000 0.867 348 S HN 0.424 nan 8.310 nan 0.000 0.449 349 T N 2.957 117.582 114.554 0.119 0.000 2.652 349 T HA -0.038 4.316 4.350 0.006 0.000 0.267 349 T C 1.762 176.534 174.700 0.120 0.000 1.039 349 T CA 1.677 63.889 62.100 0.188 0.000 1.153 349 T CB -0.529 68.406 68.868 0.111 0.000 0.863 349 T HN 0.328 nan 8.240 nan 0.000 0.428 350 L N 0.821 122.025 121.223 -0.032 0.000 2.012 350 L HA -0.129 4.214 4.340 0.006 0.000 0.210 350 L C 2.934 179.776 176.870 -0.047 0.000 1.073 350 L CA 1.252 55.994 54.840 -0.163 0.000 0.748 350 L CB -0.585 41.069 42.059 -0.675 0.000 0.891 350 L HN 0.184 nan 8.230 nan 0.000 0.431 351 E N -0.494 119.699 120.200 -0.012 0.000 2.058 351 E HA -0.269 4.084 4.350 0.006 0.000 0.194 351 E C 2.033 178.735 176.600 0.171 0.000 0.997 351 E CA 1.565 58.055 56.400 0.150 0.000 0.801 351 E CB -0.505 29.291 29.700 0.160 0.000 0.746 351 E HN 0.475 nan 8.360 nan 0.000 0.450 352 Y N 1.381 121.693 120.300 0.021 0.000 2.097 352 Y HA -0.268 4.280 4.550 -0.004 0.000 0.282 352 Y C 2.389 178.225 175.900 -0.107 0.000 1.152 352 Y CA 2.030 60.082 58.100 -0.081 0.000 1.136 352 Y CB -0.521 37.834 38.460 -0.175 0.000 0.975 352 Y HN 0.032 nan 8.280 nan 0.000 0.498 353 A N -1.059 121.894 122.820 0.223 0.000 1.902 353 A HA -0.271 4.053 4.320 0.006 0.000 0.217 353 A C 2.028 179.787 177.584 0.292 0.000 1.181 353 A CA 2.032 54.194 52.037 0.208 0.000 0.623 353 A CB -1.281 17.841 19.000 0.202 0.000 0.818 353 A HN 0.732 nan 8.150 nan 0.000 0.443 354 H N -0.327 118.900 119.070 0.261 0.000 2.353 354 H HA -0.027 4.531 4.556 0.004 0.000 0.300 354 H C 2.277 177.593 175.328 -0.020 0.000 1.090 354 H CA 1.871 57.961 56.048 0.070 0.000 1.327 354 H CB -0.043 29.714 29.762 -0.008 0.000 1.383 354 H HN 0.445 nan 8.280 nan 0.000 0.508 355 R N -0.204 120.306 120.500 0.016 0.000 2.096 355 R HA -0.142 4.202 4.340 0.006 0.000 0.240 355 R C 2.476 178.679 176.300 -0.162 0.000 1.139 355 R CA 1.171 57.209 56.100 -0.103 0.000 0.952 355 R CB -0.445 29.754 30.300 -0.167 0.000 0.854 355 R HN 0.375 nan 8.270 nan 0.000 0.436 356 A N 1.467 124.184 122.820 -0.171 0.000 2.070 356 A HA -0.180 4.144 4.320 0.006 0.000 0.220 356 A C 1.816 179.338 177.584 -0.103 0.000 1.159 356 A CA 1.281 53.221 52.037 -0.161 0.000 0.656 356 A CB -0.288 18.619 19.000 -0.155 0.000 0.800 356 A HN 0.246 nan 8.150 nan 0.000 0.453 357 K N -0.118 120.214 120.400 -0.112 0.000 2.160 357 K HA -0.187 4.136 4.320 0.006 0.000 0.206 357 K C 1.087 177.624 176.600 -0.105 0.000 1.047 357 K CA 1.752 57.971 56.287 -0.113 0.000 0.930 357 K CB -0.300 32.062 32.500 -0.228 0.000 0.720 357 K HN 0.681 nan 8.250 nan 0.000 0.450 358 N N 0.320 118.949 118.700 -0.118 0.000 2.461 358 N HA 0.057 4.800 4.740 0.006 0.000 0.188 358 N C -0.239 175.231 175.510 -0.067 0.000 1.134 358 N CA 0.044 53.039 53.050 -0.092 0.000 0.878 358 N CB 0.151 38.581 38.487 -0.096 0.000 0.972 358 N HN 0.072 nan 8.380 nan 0.000 0.456 359 I N 1.723 122.256 120.570 -0.062 0.000 2.452 359 I HA 0.010 4.183 4.170 0.006 0.000 0.287 359 I C -0.245 175.861 176.117 -0.018 0.000 1.079 359 I CA -0.205 61.070 61.300 -0.041 0.000 1.387 359 I CB 0.646 38.621 38.000 -0.041 0.000 1.404 359 I HN -0.005 nan 8.210 nan 0.000 0.522 360 L N 7.781 128.997 121.223 -0.011 0.000 2.265 360 L HA 0.380 4.723 4.340 0.006 0.000 0.288 360 L C 0.149 177.027 176.870 0.013 0.000 1.058 360 L CA 0.178 55.017 54.840 -0.002 0.000 0.809 360 L CB 0.379 42.434 42.059 -0.006 0.000 1.179 360 L HN 0.688 nan 8.230 nan 0.000 0.429 361 N N 2.856 121.566 118.700 0.017 0.000 2.518 361 N HA 0.531 5.274 4.740 0.006 0.000 0.284 361 N C -0.655 174.862 175.510 0.012 0.000 1.230 361 N CA -0.785 52.279 53.050 0.024 0.000 0.941 361 N CB 2.356 40.864 38.487 0.036 0.000 1.219 361 N HN 0.445 nan 8.380 nan 0.000 0.560 362 K N 0.000 120.407 120.400 0.012 0.000 2.780 362 K HA 0.000 4.323 4.320 0.006 0.000 0.191 362 K CA 0.000 56.289 56.287 0.004 0.000 0.838 362 K CB 0.000 32.505 32.500 0.008 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543