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 3cfx_1_A DATA FIRST_RESID 40 DATA SEQUENCE GEVLTVFHAG SLSVPFEELE AEFEAQHPGV DVQREAAGSA QSVRKITELG DATA SEQUENCE KKADVLASAD YALIPSLMVP EYADWYAAFA RNQMILAYTN ESKYGDEINT DATA SEQUENCE DNWYEILRRP DVRYGFSNPN DDPAGYRSQM VTQLAESYYN DDMIYDDLML DATA SEQUENCE ANTGMTLTTE ENGTALIHVP ASEEISPNTS KIMLRSMEVE LSSALETGEI DATA SEQUENCE DYLYIYRSVA EQHGFEYVAL PPAIDLSSLE YADNYSKVQV EMVNGEVVTG DATA SEQUENCE SPIVYGVTIP NNAENSELAT EFVALLLGET GQQIFIENGQ PPI 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 40 G C 0.000 174.918 174.900 0.030 0.000 0.946 40 G CA 0.000 45.116 45.100 0.027 0.000 0.502 41 E N -0.379 119.844 120.200 0.037 0.000 2.343 41 E HA 0.532 4.883 4.350 0.000 0.000 0.269 41 E C -0.454 176.172 176.600 0.042 0.000 1.047 41 E CA -0.436 55.988 56.400 0.039 0.000 0.874 41 E CB 2.152 31.881 29.700 0.049 0.000 1.033 41 E HN 0.240 nan 8.360 nan 0.000 0.409 42 V N 3.529 123.460 119.914 0.029 0.000 2.588 42 V HA 0.261 4.381 4.120 0.000 0.000 0.304 42 V C -0.966 175.122 176.094 -0.009 0.000 1.042 42 V CA -0.851 61.460 62.300 0.019 0.000 0.877 42 V CB 1.732 33.563 31.823 0.013 0.000 0.996 42 V HN 0.442 nan 8.190 nan 0.000 0.425 43 L N 4.448 125.651 121.223 -0.033 0.000 2.294 43 L HA 0.622 4.962 4.340 0.000 0.000 0.283 43 L C 0.199 176.975 176.870 -0.157 0.000 1.015 43 L CA 0.518 55.284 54.840 -0.124 0.000 0.831 43 L CB 1.544 43.477 42.059 -0.211 0.000 1.217 43 L HN 0.726 nan 8.230 nan 0.000 0.420 44 T N 4.689 119.151 114.554 -0.154 0.000 2.743 44 T HA 0.496 4.847 4.350 0.000 0.000 0.293 44 T C -0.355 174.225 174.700 -0.201 0.000 0.945 44 T CA -0.259 61.764 62.100 -0.129 0.000 1.030 44 T CB 0.857 69.650 68.868 -0.125 0.000 0.912 44 T HN 0.322 nan 8.240 nan 0.000 0.483 45 V N 5.216 125.083 119.914 -0.080 0.000 2.409 45 V HA 0.450 4.570 4.120 0.000 0.000 0.291 45 V C -0.444 175.839 176.094 0.316 0.000 1.020 45 V CA -0.917 61.380 62.300 -0.005 0.000 0.848 45 V CB 1.019 32.802 31.823 -0.066 0.000 0.990 45 V HN 0.858 nan 8.190 nan 0.000 0.430 46 F N 5.132 125.091 119.950 0.015 0.000 2.415 46 F HA 0.639 5.166 4.527 0.000 0.000 0.348 46 F C 0.389 176.199 175.800 0.017 0.000 1.119 46 F CA -0.649 57.324 58.000 -0.046 0.000 1.069 46 F CB 1.365 40.330 39.000 -0.059 0.000 1.124 46 F HN 0.794 nan 8.300 nan 0.000 0.472 47 H N 1.073 120.212 119.070 0.114 0.000 2.980 47 H HA 0.699 5.255 4.556 0.000 0.000 0.367 47 H C -0.975 174.302 175.328 -0.085 0.000 1.206 47 H CA -1.266 54.751 56.048 -0.053 0.000 1.126 47 H CB 0.707 30.280 29.762 -0.315 0.000 1.838 47 H HN 0.668 nan 8.280 nan 0.000 0.552 48 A N 0.893 123.760 122.820 0.078 0.000 2.507 48 A HA 0.347 4.668 4.320 0.000 0.000 0.235 48 A C 1.754 179.432 177.584 0.157 0.000 1.070 48 A CA 0.353 52.413 52.037 0.039 0.000 0.768 48 A CB -0.619 18.360 19.000 -0.035 0.000 1.011 48 A HN 1.143 nan 8.150 nan 0.000 0.502 49 G N 0.509 109.367 108.800 0.096 0.000 2.442 49 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 49 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 49 G C 1.729 176.745 174.900 0.194 0.000 1.141 49 G CA 1.492 46.675 45.100 0.139 0.000 0.763 49 G HN 1.374 nan 8.290 nan 0.000 0.554 50 S N 0.198 116.019 115.700 0.202 0.000 2.474 50 S HA 0.101 4.571 4.470 0.000 0.000 0.235 50 S C 2.030 176.730 174.600 0.167 0.000 0.997 50 S CA 0.606 58.941 58.200 0.226 0.000 0.949 50 S CB -0.197 63.153 63.200 0.250 0.000 0.766 50 S HN 0.284 nan 8.310 nan 0.000 0.517 51 L N 1.181 122.475 121.223 0.118 0.000 2.591 51 L HA 0.156 4.497 4.340 0.000 0.000 0.228 51 L C 2.313 179.118 176.870 -0.109 0.000 1.133 51 L CA 0.042 54.862 54.840 -0.033 0.000 0.880 51 L CB -0.445 41.354 42.059 -0.434 0.000 1.033 51 L HN 0.275 nan 8.230 nan 0.000 0.450 52 S N 0.108 115.835 115.700 0.044 0.000 2.368 52 S HA -0.207 4.264 4.470 0.000 0.000 0.226 52 S C 2.037 176.695 174.600 0.096 0.000 1.044 52 S CA 1.667 59.939 58.200 0.120 0.000 1.062 52 S CB -0.238 63.098 63.200 0.228 0.000 0.931 52 S HN 0.225 nan 8.310 nan 0.000 0.440 53 V N 3.238 123.208 119.914 0.092 0.000 2.270 53 V HA -0.107 4.013 4.120 0.000 0.000 0.245 53 V C -0.470 175.661 176.094 0.061 0.000 1.043 53 V CA 1.846 64.180 62.300 0.056 0.000 1.014 53 V CB -1.783 30.049 31.823 0.017 0.000 0.645 53 V HN 0.407 nan 8.190 nan 0.000 0.447 54 P HA -0.154 nan 4.420 nan 0.000 0.218 54 P C 1.638 178.985 177.300 0.078 0.000 1.149 54 P CA 1.587 64.716 63.100 0.049 0.000 0.817 54 P CB -0.138 31.648 31.700 0.143 0.000 0.785 55 F N 0.929 120.822 119.950 -0.096 0.000 2.325 55 F HA -0.035 4.493 4.527 0.000 0.000 0.299 55 F C 2.583 178.366 175.800 -0.028 0.000 1.090 55 F CA 0.641 58.587 58.000 -0.090 0.000 1.392 55 F CB -0.925 37.910 39.000 -0.275 0.000 1.053 55 F HN 0.010 nan 8.300 nan 0.000 0.521 56 E N 0.354 120.632 120.200 0.130 0.000 2.072 56 E HA -0.209 4.141 4.350 0.000 0.000 0.191 56 E C 1.914 178.538 176.600 0.041 0.000 0.985 56 E CA 1.428 57.884 56.400 0.094 0.000 0.801 56 E CB -0.064 29.682 29.700 0.076 0.000 0.750 56 E HN 0.469 nan 8.360 nan 0.000 0.452 57 E N 0.306 120.501 120.200 -0.009 0.000 2.106 57 E HA -0.150 4.200 4.350 0.000 0.000 0.192 57 E C 2.282 178.834 176.600 -0.081 0.000 0.984 57 E CA 0.741 57.110 56.400 -0.052 0.000 0.806 57 E CB 0.016 29.659 29.700 -0.095 0.000 0.750 57 E HN 0.342 nan 8.360 nan 0.000 0.458 58 L N 0.868 122.000 121.223 -0.151 0.000 2.056 58 L HA -0.191 4.149 4.340 0.000 0.000 0.207 58 L C 2.680 179.552 176.870 0.005 0.000 1.078 58 L CA 1.196 55.904 54.840 -0.221 0.000 0.749 58 L CB -0.315 41.419 42.059 -0.542 0.000 0.901 58 L HN 0.188 nan 8.230 nan 0.000 0.433 59 E N 0.497 120.752 120.200 0.092 0.000 2.058 59 E HA -0.266 4.084 4.350 0.000 0.000 0.194 59 E C 2.183 178.886 176.600 0.172 0.000 0.997 59 E CA 1.356 57.869 56.400 0.188 0.000 0.801 59 E CB -0.023 29.765 29.700 0.147 0.000 0.746 59 E HN 0.436 nan 8.360 nan 0.000 0.450 60 A N 0.936 123.815 122.820 0.097 0.000 1.877 60 A HA -0.245 4.075 4.320 0.000 0.000 0.216 60 A C 2.111 179.740 177.584 0.076 0.000 1.186 60 A CA 1.902 53.983 52.037 0.073 0.000 0.620 60 A CB -0.695 18.326 19.000 0.035 0.000 0.822 60 A HN 0.381 nan 8.150 nan 0.000 0.443 61 E N -1.010 119.225 120.200 0.058 0.000 2.106 61 E HA -0.142 4.208 4.350 0.000 0.000 0.192 61 E C 1.624 178.293 176.600 0.115 0.000 0.984 61 E CA 1.236 57.664 56.400 0.046 0.000 0.806 61 E CB -0.451 29.244 29.700 -0.008 0.000 0.750 61 E HN 0.535 nan 8.360 nan 0.000 0.458 62 F N 1.304 121.275 119.950 0.034 0.000 2.146 62 F HA -0.043 4.484 4.527 0.001 0.000 0.298 62 F C 1.963 177.876 175.800 0.188 0.000 1.096 62 F CA 1.688 59.762 58.000 0.124 0.000 1.275 62 F CB -0.028 39.054 39.000 0.136 0.000 1.008 62 F HN 0.061 nan 8.300 nan 0.000 0.480 63 E N -0.231 120.115 120.200 0.243 0.000 2.150 63 E HA -0.158 4.192 4.350 0.000 0.000 0.193 63 E C 2.270 178.895 176.600 0.042 0.000 0.985 63 E CA 0.804 57.285 56.400 0.136 0.000 0.814 63 E CB -0.281 29.505 29.700 0.143 0.000 0.752 63 E HN 0.478 nan 8.360 nan 0.000 0.466 64 A N 0.847 123.684 122.820 0.028 0.000 1.968 64 A HA -0.179 4.141 4.320 0.000 0.000 0.217 64 A C 1.933 179.472 177.584 -0.075 0.000 1.169 64 A CA 1.042 53.070 52.037 -0.016 0.000 0.638 64 A CB -0.157 18.836 19.000 -0.012 0.000 0.812 64 A HN 0.148 nan 8.150 nan 0.000 0.446 65 Q N -1.321 118.413 119.800 -0.109 0.000 2.389 65 Q HA -0.018 4.322 4.340 0.000 0.000 0.204 65 Q C -0.410 175.265 176.000 -0.542 0.000 0.944 65 Q CA 0.596 56.235 55.803 -0.273 0.000 0.908 65 Q CB 0.165 28.750 28.738 -0.254 0.000 1.002 65 Q HN 0.843 nan 8.270 nan 0.000 0.493 66 H N -0.584 118.299 119.070 -0.310 0.000 2.448 66 H HA 0.278 4.835 4.556 0.001 0.000 0.237 66 H C -2.527 172.716 175.328 -0.142 0.000 1.391 66 H CA -2.151 53.728 56.048 -0.282 0.000 1.477 66 H CB 0.616 30.081 29.762 -0.494 0.000 1.520 66 H HN -0.001 nan 8.280 nan 0.000 0.502 67 P HA 0.058 nan 4.420 nan 0.000 0.265 67 P C 1.217 178.527 177.300 0.016 0.000 1.193 67 P CA 1.360 64.454 63.100 -0.010 0.000 0.765 67 P CB 0.924 32.606 31.700 -0.030 0.000 0.823 68 G N 1.035 109.851 108.800 0.027 0.000 2.268 68 G HA2 -0.230 3.730 3.960 0.000 0.000 0.240 68 G HA3 -0.230 3.730 3.960 0.000 0.000 0.240 68 G C 0.114 175.044 174.900 0.051 0.000 1.010 68 G CA -0.080 45.039 45.100 0.033 0.000 0.618 68 G HN 0.555 nan 8.290 nan 0.000 0.516 69 V N 1.767 121.724 119.914 0.071 0.000 2.498 69 V HA 0.527 4.647 4.120 0.000 0.000 0.279 69 V C -0.116 176.045 176.094 0.111 0.000 1.048 69 V CA 0.109 62.468 62.300 0.099 0.000 0.967 69 V CB 1.694 33.597 31.823 0.134 0.000 0.988 69 V HN 0.386 nan 8.190 nan 0.000 0.473 70 D N 4.283 124.739 120.400 0.094 0.000 2.441 70 D HA 0.317 4.957 4.640 0.000 0.000 0.231 70 D C -0.511 175.835 176.300 0.078 0.000 1.073 70 D CA -0.253 53.798 54.000 0.085 0.000 0.850 70 D CB 1.613 42.448 40.800 0.058 0.000 1.062 70 D HN 0.236 nan 8.370 nan 0.000 0.524 71 V N 4.963 124.936 119.914 0.098 0.000 2.455 71 V HA 0.176 4.297 4.120 0.000 0.000 0.273 71 V C 0.314 176.425 176.094 0.028 0.000 1.045 71 V CA -0.076 62.238 62.300 0.025 0.000 0.976 71 V CB 0.891 32.737 31.823 0.039 0.000 0.993 71 V HN 0.496 nan 8.190 nan 0.000 0.475 72 Q N 5.591 125.394 119.800 0.005 0.000 2.381 72 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 72 Q C -0.485 175.559 176.000 0.074 0.000 1.030 72 Q CA -0.448 55.382 55.803 0.045 0.000 0.772 72 Q CB 1.987 30.750 28.738 0.042 0.000 1.232 72 Q HN 0.645 nan 8.270 nan 0.000 0.476 73 R N 1.514 122.087 120.500 0.121 0.000 2.457 73 R HA 0.370 4.711 4.340 0.000 0.000 0.284 73 R C -0.386 175.972 176.300 0.096 0.000 1.024 73 R CA -0.266 55.950 56.100 0.193 0.000 1.025 73 R CB 1.170 31.687 30.300 0.362 0.000 1.063 73 R HN 0.496 nan 8.270 nan 0.000 0.493 74 E N 0.849 121.049 120.200 0.000 0.000 2.260 74 E HA 0.380 4.730 4.350 0.000 0.000 0.266 74 E C -1.331 175.000 176.600 -0.447 0.000 0.887 74 E CA -0.643 55.649 56.400 -0.180 0.000 0.777 74 E CB 2.275 31.837 29.700 -0.228 0.000 1.205 74 E HN 0.629 nan 8.360 nan 0.000 0.414 75 A N 2.230 124.791 122.820 -0.432 0.000 2.312 75 A HA 0.950 5.270 4.320 0.000 0.000 0.328 75 A C -0.716 176.701 177.584 -0.279 0.000 1.158 75 A CA -0.177 51.572 52.037 -0.480 0.000 0.821 75 A CB 1.329 20.160 19.000 -0.282 0.000 1.170 75 A HN 0.652 nan 8.150 nan 0.000 0.490 76 A N 0.347 123.034 122.820 -0.221 0.000 2.583 76 A HA 0.682 5.002 4.320 0.000 0.000 0.292 76 A C 0.111 177.634 177.584 -0.101 0.000 1.045 76 A CA -0.102 51.842 52.037 -0.155 0.000 0.672 76 A CB 0.098 18.976 19.000 -0.204 0.000 1.283 76 A HN 2.252 nan 8.150 nan 0.000 0.419 77 G N 0.474 109.230 108.800 -0.073 0.000 2.391 77 G HA2 0.403 4.364 3.960 0.000 0.000 0.234 77 G HA3 0.403 4.364 3.960 0.000 0.000 0.234 77 G C 0.964 175.824 174.900 -0.067 0.000 1.284 77 G CA 0.563 45.628 45.100 -0.058 0.000 0.873 77 G HN 1.105 nan 8.290 nan 0.000 0.549 78 S N 2.027 117.682 115.700 -0.074 0.000 2.374 78 S HA -0.241 4.229 4.470 0.000 0.000 0.227 78 S C 2.800 177.374 174.600 -0.043 0.000 1.037 78 S CA 1.601 59.759 58.200 -0.070 0.000 1.024 78 S CB -0.320 62.812 63.200 -0.113 0.000 0.861 78 S HN 0.899 nan 8.310 nan 0.000 0.456 79 A N 0.971 123.779 122.820 -0.018 0.000 1.902 79 A HA -0.158 4.162 4.320 0.000 0.000 0.217 79 A C 2.125 179.695 177.584 -0.024 0.000 1.181 79 A CA 1.828 53.866 52.037 0.002 0.000 0.623 79 A CB -0.676 18.357 19.000 0.054 0.000 0.818 79 A HN 0.430 nan 8.150 nan 0.000 0.443 80 Q N 0.092 119.869 119.800 -0.038 0.000 2.167 80 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 80 Q C 2.156 178.103 176.000 -0.087 0.000 0.970 80 Q CA 1.961 57.727 55.803 -0.062 0.000 0.855 80 Q CB -0.453 28.242 28.738 -0.071 0.000 0.911 80 Q HN 0.533 nan 8.270 nan 0.000 0.438 81 S N -1.031 114.617 115.700 -0.086 0.000 2.368 81 S HA -0.101 4.369 4.470 0.000 0.000 0.225 81 S C 1.819 176.426 174.600 0.012 0.000 1.030 81 S CA 1.193 59.342 58.200 -0.086 0.000 0.999 81 S CB -0.274 62.897 63.200 -0.049 0.000 0.844 81 S HN 0.272 nan 8.310 nan 0.000 0.459 82 V N 1.942 121.855 119.914 -0.003 0.000 2.358 82 V HA -0.133 3.987 4.120 0.000 0.000 0.246 82 V C 2.354 178.422 176.094 -0.044 0.000 1.047 82 V CA 1.556 63.852 62.300 -0.007 0.000 1.035 82 V CB -0.559 31.248 31.823 -0.026 0.000 0.658 82 V HN 0.387 nan 8.190 nan 0.000 0.452 83 R N -0.037 120.431 120.500 -0.053 0.000 2.193 83 R HA -0.145 4.196 4.340 0.000 0.000 0.229 83 R C 2.315 178.569 176.300 -0.076 0.000 1.110 83 R CA 1.036 57.093 56.100 -0.072 0.000 0.988 83 R CB -0.294 29.973 30.300 -0.055 0.000 0.871 83 R HN 0.515 nan 8.270 nan 0.000 0.458 84 K N 0.454 120.822 120.400 -0.053 0.000 2.103 84 K HA -0.120 4.201 4.320 0.000 0.000 0.207 84 K C 1.945 178.555 176.600 0.017 0.000 1.048 84 K CA 1.294 57.564 56.287 -0.028 0.000 0.930 84 K CB -0.033 32.413 32.500 -0.092 0.000 0.716 84 K HN 0.183 nan 8.250 nan 0.000 0.444 85 I N 0.201 120.767 120.570 -0.007 0.000 2.339 85 I HA -0.184 3.986 4.170 0.000 0.000 0.245 85 I C 2.459 178.242 176.117 -0.556 0.000 1.096 85 I CA 1.280 62.477 61.300 -0.172 0.000 1.408 85 I CB -0.317 37.592 38.000 -0.152 0.000 1.092 85 I HN 0.241 nan 8.210 nan 0.000 0.423 86 T N -2.698 111.539 114.554 -0.529 0.000 3.067 86 T HA 0.082 4.433 4.350 0.000 0.000 0.261 86 T C 1.407 175.933 174.700 -0.290 0.000 1.110 86 T CA 0.700 62.401 62.100 -0.665 0.000 1.113 86 T CB 0.153 68.844 68.868 -0.295 0.000 0.917 86 T HN 0.228 nan 8.240 nan 0.000 0.499 87 E N 0.352 120.446 120.200 -0.177 0.000 2.444 87 E HA 0.315 4.665 4.350 0.000 0.000 0.209 87 E C 1.595 178.165 176.600 -0.050 0.000 0.806 87 E CA 0.126 56.481 56.400 -0.075 0.000 1.240 87 E CB 0.333 30.003 29.700 -0.051 0.000 1.238 87 E HN 0.427 nan 8.360 nan 0.000 0.591 88 L N 0.459 121.647 121.223 -0.059 0.000 2.628 88 L HA 0.303 4.644 4.340 0.000 0.000 0.229 88 L C 1.104 177.968 176.870 -0.011 0.000 1.137 88 L CA 0.388 55.210 54.840 -0.030 0.000 0.909 88 L CB 0.130 42.169 42.059 -0.033 0.000 1.137 88 L HN 0.198 nan 8.230 nan 0.000 0.470 89 G N 0.442 109.230 108.800 -0.020 0.000 2.168 89 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 89 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 89 G C 0.274 175.194 174.900 0.034 0.000 0.997 89 G CA 0.197 45.306 45.100 0.014 0.000 0.708 89 G HN 0.223 nan 8.290 nan 0.000 0.520 90 K N 0.218 120.650 120.400 0.052 0.000 2.144 90 K HA 0.506 4.827 4.320 0.000 0.000 0.270 90 K C 0.441 177.093 176.600 0.085 0.000 1.005 90 K CA -0.222 56.141 56.287 0.126 0.000 0.932 90 K CB 1.228 33.877 32.500 0.248 0.000 1.021 90 K HN 0.315 nan 8.250 nan 0.000 0.462 91 K N 0.882 121.300 120.400 0.030 0.000 2.292 91 K HA 0.603 4.923 4.320 0.000 0.000 0.257 91 K C -0.859 175.516 176.600 -0.375 0.000 0.940 91 K CA -0.679 55.536 56.287 -0.120 0.000 0.811 91 K CB 2.075 34.544 32.500 -0.052 0.000 1.120 91 K HN 0.680 nan 8.250 nan 0.000 0.428 92 A N 1.854 124.323 122.820 -0.585 0.000 2.454 92 A HA 0.374 4.695 4.320 0.000 0.000 0.302 92 A C -0.363 176.986 177.584 -0.393 0.000 1.079 92 A CA -0.686 50.875 52.037 -0.793 0.000 0.731 92 A CB 0.987 19.033 19.000 -1.591 0.000 1.299 92 A HN 0.746 nan 8.150 nan 0.000 0.413 93 D N -0.245 119.971 120.400 -0.308 0.000 2.327 93 D HA 0.173 4.814 4.640 0.000 0.000 0.205 93 D C -0.018 176.188 176.300 -0.156 0.000 0.989 93 D CA 1.247 55.136 54.000 -0.186 0.000 0.873 93 D CB 0.686 41.386 40.800 -0.167 0.000 0.955 93 D HN 0.202 nan 8.370 nan 0.000 0.515 94 V N 1.837 121.634 119.914 -0.196 0.000 2.760 94 V HA 0.314 4.434 4.120 0.000 0.000 0.309 94 V C -0.982 175.090 176.094 -0.036 0.000 1.077 94 V CA -0.856 61.391 62.300 -0.087 0.000 0.910 94 V CB 3.393 35.156 31.823 -0.101 0.000 1.008 94 V HN -0.019 nan 8.190 nan 0.000 0.424 95 L N 4.387 125.626 121.223 0.027 0.000 2.372 95 L HA 0.907 5.247 4.340 0.000 0.000 0.274 95 L C -0.427 176.539 176.870 0.160 0.000 0.988 95 L CA -0.249 54.642 54.840 0.086 0.000 0.833 95 L CB 1.302 43.373 42.059 0.020 0.000 1.236 95 L HN 0.843 nan 8.230 nan 0.000 0.410 96 A N 3.673 126.630 122.820 0.228 0.000 2.304 96 A HA 0.680 5.000 4.320 0.000 0.000 0.314 96 A C -0.566 177.115 177.584 0.161 0.000 1.187 96 A CA -0.402 51.806 52.037 0.285 0.000 0.810 96 A CB 1.320 20.532 19.000 0.354 0.000 1.183 96 A HN 0.736 nan 8.150 nan 0.000 0.487 97 S N 1.544 117.318 115.700 0.125 0.000 2.532 97 S HA 0.591 5.061 4.470 0.000 0.000 0.301 97 S C 0.960 175.369 174.600 -0.319 0.000 1.083 97 S CA 0.122 58.283 58.200 -0.065 0.000 1.025 97 S CB 1.542 64.697 63.200 -0.076 0.000 1.056 97 S HN 1.546 nan 8.310 nan 0.000 0.494 98 A N 2.367 124.841 122.820 -0.576 0.000 2.206 98 A HA 0.202 4.522 4.320 0.000 0.000 0.211 98 A C 0.465 177.545 177.584 -0.840 0.000 1.158 98 A CA 0.584 51.824 52.037 -1.329 0.000 0.761 98 A CB -0.223 18.201 19.000 -0.961 0.000 0.801 98 A HN 0.735 nan 8.150 nan 0.000 0.473 99 D N -1.192 118.951 120.400 -0.429 0.000 2.402 99 D HA 0.265 4.906 4.640 0.000 0.000 0.252 99 D C 0.648 176.764 176.300 -0.307 0.000 1.294 99 D CA -0.748 53.081 54.000 -0.284 0.000 0.948 99 D CB 0.331 41.042 40.800 -0.148 0.000 1.202 99 D HN 0.292 nan 8.370 nan 0.000 0.561 100 Y N 3.081 123.236 120.300 -0.242 0.000 2.241 100 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 100 Y C 1.763 177.420 175.900 -0.406 0.000 1.166 100 Y CA 1.614 59.513 58.100 -0.336 0.000 1.203 100 Y CB -0.684 37.530 38.460 -0.410 0.000 0.977 100 Y HN 0.282 nan 8.280 nan 0.000 0.529 101 A N 1.366 123.304 122.820 -1.470 0.000 2.125 101 A HA -0.076 4.244 4.320 0.000 0.000 0.219 101 A C 2.175 179.500 177.584 -0.431 0.000 1.156 101 A CA 1.545 52.989 52.037 -0.989 0.000 0.671 101 A CB -1.115 17.359 19.000 -0.877 0.000 0.794 101 A HN 0.645 nan 8.150 nan 0.000 0.459 102 L N -0.820 120.209 121.223 -0.323 0.000 2.291 102 L HA -0.114 4.226 4.340 0.000 0.000 0.214 102 L C 2.245 179.042 176.870 -0.122 0.000 1.120 102 L CA 0.631 55.368 54.840 -0.172 0.000 0.799 102 L CB -0.435 41.557 42.059 -0.112 0.000 0.925 102 L HN 0.402 nan 8.230 nan 0.000 0.446 103 I N 0.078 120.563 120.570 -0.140 0.000 2.133 103 I HA -0.168 4.002 4.170 0.000 0.000 0.238 103 I C -0.268 175.844 176.117 -0.009 0.000 1.074 103 I CA 1.356 62.621 61.300 -0.058 0.000 1.342 103 I CB -1.301 36.678 38.000 -0.036 0.000 1.053 103 I HN 0.162 nan 8.210 nan 0.000 0.404 104 P HA -0.137 nan 4.420 nan 0.000 0.216 104 P C 1.842 179.154 177.300 0.021 0.000 1.153 104 P CA 1.848 64.987 63.100 0.064 0.000 0.848 104 P CB -0.069 31.697 31.700 0.108 0.000 0.787 105 S N -1.242 114.438 115.700 -0.033 0.000 2.402 105 S HA -0.065 4.406 4.470 0.000 0.000 0.229 105 S C 1.737 176.327 174.600 -0.016 0.000 1.021 105 S CA 1.162 59.341 58.200 -0.035 0.000 0.974 105 S CB -1.257 61.896 63.200 -0.079 0.000 0.800 105 S HN 0.078 nan 8.310 nan 0.000 0.484 106 L N -1.052 120.162 121.223 -0.014 0.000 2.609 106 L HA 0.395 4.736 4.340 0.000 0.000 0.230 106 L C 2.412 179.311 176.870 0.048 0.000 1.064 106 L CA 0.266 55.109 54.840 0.005 0.000 0.873 106 L CB -0.134 41.914 42.059 -0.019 0.000 1.139 106 L HN 0.267 nan 8.230 nan 0.000 0.490 107 M N -0.906 118.727 119.600 0.056 0.000 2.615 107 M HA 0.146 4.627 4.480 0.000 0.000 0.262 107 M C 0.354 176.725 176.300 0.119 0.000 1.198 107 M CA 0.266 55.634 55.300 0.114 0.000 1.165 107 M CB 0.967 33.611 32.600 0.074 0.000 1.310 107 M HN -0.142 nan 8.290 nan 0.000 0.494 108 V N 3.378 123.342 119.914 0.084 0.000 2.498 108 V HA 0.145 4.265 4.120 0.000 0.000 0.279 108 V C -1.372 174.759 176.094 0.062 0.000 1.048 108 V CA -0.695 61.652 62.300 0.078 0.000 0.967 108 V CB 0.599 32.480 31.823 0.097 0.000 0.988 108 V HN 0.263 nan 8.190 nan 0.000 0.473 109 P HA 0.147 nan 4.420 nan 0.000 0.275 109 P C 0.915 178.204 177.300 -0.017 0.000 1.310 109 P CA 0.028 63.147 63.100 0.031 0.000 0.904 109 P CB 0.770 32.487 31.700 0.029 0.000 1.381 110 E N 0.032 120.204 120.200 -0.047 0.000 2.077 110 E HA -0.170 4.181 4.350 0.000 0.000 0.193 110 E C 0.638 176.981 176.600 -0.428 0.000 0.989 110 E CA 1.255 57.515 56.400 -0.233 0.000 0.800 110 E CB -0.108 29.437 29.700 -0.259 0.000 0.746 110 E HN 0.311 nan 8.360 nan 0.000 0.452 111 Y N -1.513 118.787 120.300 0.001 0.000 2.453 111 Y HA 0.469 5.019 4.550 -0.000 0.000 0.247 111 Y C 0.118 176.000 175.900 -0.031 0.000 1.124 111 Y CA -0.003 58.090 58.100 -0.012 0.000 1.243 111 Y CB 1.528 39.979 38.460 -0.015 0.000 1.213 111 Y HN 0.020 nan 8.280 nan 0.000 0.523 112 A N -0.656 122.210 122.820 0.077 0.000 2.612 112 A HA 0.575 4.895 4.320 0.000 0.000 0.293 112 A C -0.857 176.747 177.584 0.032 0.000 1.075 112 A CA -0.569 51.467 52.037 -0.002 0.000 0.680 112 A CB 0.974 19.938 19.000 -0.061 0.000 1.279 112 A HN 0.082 nan 8.150 nan 0.000 0.411 113 D N -0.050 120.382 120.400 0.052 0.000 2.500 113 D HA 0.164 4.805 4.640 0.000 0.000 0.218 113 D C -0.074 176.403 176.300 0.296 0.000 1.140 113 D CA 0.736 54.846 54.000 0.183 0.000 0.830 113 D CB 0.700 41.652 40.800 0.252 0.000 1.055 113 D HN 0.680 nan 8.370 nan 0.000 0.512 114 W N 1.131 122.493 121.300 0.104 0.000 2.923 114 W HA 0.506 5.166 4.660 -0.000 0.000 0.373 114 W C -1.869 174.761 176.519 0.185 0.000 1.205 114 W CA -1.154 56.240 57.345 0.081 0.000 1.180 114 W CB 0.404 29.871 29.460 0.012 0.000 1.477 114 W HN -0.164 nan 8.180 nan 0.000 0.581 115 Y N -0.218 120.301 120.300 0.366 0.000 2.565 115 Y HA 0.763 5.313 4.550 -0.000 0.000 0.330 115 Y C -1.720 174.449 175.900 0.449 0.000 1.150 115 Y CA -1.667 56.548 58.100 0.193 0.000 1.055 115 Y CB 0.793 39.329 38.460 0.126 0.000 1.337 115 Y HN 0.819 nan 8.280 nan 0.000 0.457 116 A N 2.459 125.624 122.820 0.574 0.000 2.331 116 A HA 0.899 5.219 4.320 0.000 0.000 0.320 116 A C -0.672 177.241 177.584 0.549 0.000 1.138 116 A CA -0.444 51.864 52.037 0.451 0.000 0.790 116 A CB 0.598 19.885 19.000 0.477 0.000 1.206 116 A HN 1.615 nan 8.150 nan 0.000 0.470 117 A N 1.832 124.881 122.820 0.381 0.000 2.309 117 A HA 0.601 4.922 4.320 0.000 0.000 0.290 117 A C 0.064 177.791 177.584 0.239 0.000 1.206 117 A CA -0.218 51.978 52.037 0.264 0.000 0.850 117 A CB -0.530 18.530 19.000 0.101 0.000 1.118 117 A HN 1.733 nan 8.150 nan 0.000 0.523 118 F N 0.462 120.450 119.950 0.063 0.000 2.817 118 F HA 0.717 5.245 4.527 0.001 0.000 0.333 118 F C 0.277 175.967 175.800 -0.182 0.000 1.085 118 F CA -0.021 57.960 58.000 -0.032 0.000 1.170 118 F CB 0.029 39.020 39.000 -0.016 0.000 1.066 118 F HN 0.715 nan 8.300 nan 0.000 0.564 119 A N 0.647 123.078 122.820 -0.648 0.000 2.586 119 A HA 0.841 5.162 4.320 0.000 0.000 0.290 119 A C -1.043 176.279 177.584 -0.437 0.000 1.086 119 A CA -1.079 50.603 52.037 -0.593 0.000 0.665 119 A CB 1.342 19.754 19.000 -0.980 0.000 1.279 119 A HN 0.246 nan 8.150 nan 0.000 0.423 120 R N -0.074 120.227 120.500 -0.332 0.000 2.950 120 R HA 0.750 5.091 4.340 0.000 0.000 0.253 120 R C -0.826 175.349 176.300 -0.209 0.000 1.168 120 R CA -0.948 55.056 56.100 -0.161 0.000 1.014 120 R CB 1.616 31.877 30.300 -0.065 0.000 1.228 120 R HN 0.765 nan 8.270 nan 0.000 0.487 121 N N -0.239 118.427 118.700 -0.057 0.000 3.277 121 N HA 0.170 4.910 4.740 0.000 0.000 0.278 121 N C -2.014 173.527 175.510 0.051 0.000 1.544 121 N CA -0.559 52.467 53.050 -0.039 0.000 0.869 121 N CB 2.331 40.766 38.487 -0.087 0.000 1.584 121 N HN 0.496 nan 8.380 nan 0.000 0.564 122 Q N 1.038 120.899 119.800 0.103 0.000 2.309 122 Q HA 0.376 4.716 4.340 0.000 0.000 0.273 122 Q C -1.322 174.722 176.000 0.074 0.000 1.040 122 Q CA -0.625 55.214 55.803 0.061 0.000 0.834 122 Q CB 1.407 30.150 28.738 0.008 0.000 1.345 122 Q HN 0.479 nan 8.270 nan 0.000 0.414 123 M N 4.313 123.911 119.600 -0.003 0.000 2.185 123 M HA 0.345 4.825 4.480 0.000 0.000 0.357 123 M C -0.270 175.958 176.300 -0.120 0.000 1.260 123 M CA -0.240 55.014 55.300 -0.078 0.000 1.124 123 M CB 0.042 32.576 32.600 -0.110 0.000 1.600 123 M HN 0.658 nan 8.290 nan 0.000 0.467 124 I N 1.459 121.942 120.570 -0.145 0.000 3.343 124 I HA 0.723 4.894 4.170 0.000 0.000 0.315 124 I C -1.403 174.608 176.117 -0.176 0.000 1.153 124 I CA -1.282 59.927 61.300 -0.152 0.000 0.952 124 I CB 1.388 39.293 38.000 -0.158 0.000 1.287 124 I HN 0.446 nan 8.210 nan 0.000 0.472 125 L N 2.495 123.632 121.223 -0.143 0.000 2.318 125 L HA 0.890 5.231 4.340 0.000 0.000 0.277 125 L C -0.076 176.896 176.870 0.170 0.000 1.008 125 L CA -0.258 54.490 54.840 -0.154 0.000 0.846 125 L CB 0.364 42.214 42.059 -0.347 0.000 1.220 125 L HN 0.949 nan 8.230 nan 0.000 0.423 126 A N 4.728 127.631 122.820 0.138 0.000 2.322 126 A HA 0.699 5.019 4.320 0.000 0.000 0.269 126 A C -1.020 176.670 177.584 0.177 0.000 1.094 126 A CA 0.006 52.143 52.037 0.167 0.000 0.807 126 A CB 0.350 19.376 19.000 0.044 0.000 1.047 126 A HN 0.869 nan 8.150 nan 0.000 0.487 127 Y N -1.453 118.799 120.300 -0.081 0.000 2.788 127 Y HA 0.734 5.284 4.550 0.000 0.000 0.335 127 Y C -0.266 175.539 175.900 -0.158 0.000 1.287 127 Y CA -0.457 57.491 58.100 -0.252 0.000 1.068 127 Y CB 0.699 38.995 38.460 -0.273 0.000 1.340 127 Y HN 0.942 nan 8.280 nan 0.000 0.449 128 T N -2.244 112.286 114.554 -0.039 0.000 2.864 128 T HA 0.352 4.702 4.350 0.000 0.000 0.289 128 T C -0.157 174.595 174.700 0.087 0.000 1.082 128 T CA -0.871 61.212 62.100 -0.029 0.000 1.009 128 T CB 1.502 70.361 68.868 -0.015 0.000 1.234 128 T HN 0.697 nan 8.240 nan 0.000 0.526 129 N N 0.437 119.171 118.700 0.056 0.000 2.443 129 N HA -0.054 4.686 4.740 0.000 0.000 0.184 129 N C 1.128 176.665 175.510 0.045 0.000 1.037 129 N CA 0.869 53.963 53.050 0.074 0.000 0.896 129 N CB -0.033 38.481 38.487 0.046 0.000 0.959 129 N HN 0.695 nan 8.380 nan 0.000 0.442 130 E N -0.087 120.120 120.200 0.012 0.000 2.474 130 E HA 0.126 4.477 4.350 0.000 0.000 0.195 130 E C -0.153 176.406 176.600 -0.069 0.000 1.039 130 E CA -0.141 56.244 56.400 -0.025 0.000 0.881 130 E CB 0.409 30.091 29.700 -0.029 0.000 0.970 130 E HN 0.068 nan 8.360 nan 0.000 0.486 131 S N 1.917 117.571 115.700 -0.077 0.000 2.560 131 S HA 0.062 4.532 4.470 0.000 0.000 0.284 131 S C 0.198 174.696 174.600 -0.170 0.000 1.327 131 S CA 0.031 58.115 58.200 -0.192 0.000 1.055 131 S CB 0.632 63.612 63.200 -0.366 0.000 0.868 131 S HN 0.100 nan 8.310 nan 0.000 0.506 132 K N 1.928 122.204 120.400 -0.206 0.000 2.484 132 K HA 0.009 4.329 4.320 0.000 0.000 0.280 132 K C -0.298 176.179 176.600 -0.205 0.000 1.013 132 K CA 0.326 56.394 56.287 -0.364 0.000 1.029 132 K CB -0.121 32.114 32.500 -0.442 0.000 0.902 132 K HN 0.726 nan 8.250 nan 0.000 0.481 133 Y N -0.514 119.818 120.300 0.053 0.000 4.604 133 Y HA -0.285 4.266 4.550 0.000 0.000 0.230 133 Y C 1.540 177.454 175.900 0.023 0.000 1.066 133 Y CA 0.066 58.189 58.100 0.039 0.000 1.990 133 Y CB -2.055 36.424 38.460 0.032 0.000 1.619 133 Y HN 0.991 nan 8.280 nan 0.000 0.649 134 G N 0.996 109.846 108.800 0.082 0.000 2.450 134 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 134 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 134 G C 1.084 175.999 174.900 0.026 0.000 1.130 134 G CA 1.341 46.416 45.100 -0.042 0.000 0.760 134 G HN 0.633 nan 8.290 nan 0.000 0.557 135 D N -0.342 120.106 120.400 0.081 0.000 2.355 135 D HA -0.002 4.638 4.640 0.000 0.000 0.218 135 D C 1.744 178.080 176.300 0.061 0.000 1.004 135 D CA 0.756 54.806 54.000 0.084 0.000 0.880 135 D CB -0.031 40.813 40.800 0.075 0.000 0.911 135 D HN 0.527 nan 8.370 nan 0.000 0.528 136 E N -0.282 119.951 120.200 0.055 0.000 2.372 136 E HA 0.115 4.465 4.350 0.000 0.000 0.201 136 E C 0.542 177.129 176.600 -0.023 0.000 0.938 136 E CA -0.363 56.052 56.400 0.025 0.000 0.944 136 E CB 0.530 30.256 29.700 0.044 0.000 0.937 136 E HN 0.250 nan 8.360 nan 0.000 0.495 137 I N 2.503 123.041 120.570 -0.053 0.000 2.634 137 I HA 0.005 4.175 4.170 0.000 0.000 0.284 137 I C -0.600 175.493 176.117 -0.041 0.000 1.124 137 I CA 0.107 61.342 61.300 -0.108 0.000 1.417 137 I CB 0.304 38.163 38.000 -0.235 0.000 1.396 137 I HN 0.241 nan 8.210 nan 0.000 0.571 138 N N 1.831 120.529 118.700 -0.003 0.000 3.106 138 N HA 0.238 4.978 4.740 0.000 0.000 0.253 138 N C -0.071 175.533 175.510 0.157 0.000 1.506 138 N CA -0.638 52.454 53.050 0.069 0.000 0.876 138 N CB 0.743 39.265 38.487 0.058 0.000 1.452 138 N HN 0.318 nan 8.380 nan 0.000 0.542 139 T N -0.896 113.775 114.554 0.195 0.000 2.849 139 T HA -0.094 4.257 4.350 0.000 0.000 0.270 139 T C 0.179 175.163 174.700 0.472 0.000 1.066 139 T CA 1.569 63.862 62.100 0.322 0.000 1.130 139 T CB -0.445 68.567 68.868 0.240 0.000 0.864 139 T HN 0.505 nan 8.240 nan 0.000 0.481 140 D N 1.291 121.861 120.400 0.284 0.000 2.333 140 D HA 0.000 4.640 4.640 0.000 0.000 0.208 140 D C 1.501 177.756 176.300 -0.076 0.000 0.984 140 D CA 0.633 54.781 54.000 0.247 0.000 0.873 140 D CB -0.081 40.818 40.800 0.164 0.000 0.935 140 D HN 0.570 nan 8.370 nan 0.000 0.521 141 N N -0.106 118.467 118.700 -0.212 0.000 2.143 141 N HA -0.062 4.678 4.740 0.000 0.000 0.229 141 N C 1.557 176.655 175.510 -0.687 0.000 1.294 141 N CA -0.455 52.242 53.050 -0.588 0.000 0.883 141 N CB -0.895 37.369 38.487 -0.372 0.000 1.148 141 N HN 0.222 nan 8.380 nan 0.000 0.511 142 W N 1.653 122.694 121.300 -0.433 0.000 2.305 142 W HA -0.286 4.373 4.660 -0.000 0.000 0.308 142 W C 1.101 177.370 176.519 -0.416 0.000 1.226 142 W CA 1.272 58.378 57.345 -0.397 0.000 1.253 142 W CB -1.460 27.841 29.460 -0.265 0.000 1.146 142 W HN 0.218 nan 8.180 nan 0.000 0.507 143 Y N 0.591 120.089 120.300 -1.336 0.000 2.439 143 Y HA 0.064 4.615 4.550 0.001 0.000 0.292 143 Y C 2.156 177.699 175.900 -0.595 0.000 1.130 143 Y CA 1.397 58.806 58.100 -1.152 0.000 1.254 143 Y CB -1.207 36.295 38.460 -1.597 0.000 1.000 143 Y HN -0.116 nan 8.280 nan 0.000 0.554 144 E N 0.940 120.562 120.200 -0.964 0.000 2.158 144 E HA -0.072 4.278 4.350 0.000 0.000 0.191 144 E C 2.193 178.566 176.600 -0.380 0.000 0.982 144 E CA 0.671 56.722 56.400 -0.581 0.000 0.823 144 E CB -0.007 29.316 29.700 -0.629 0.000 0.766 144 E HN 0.509 nan 8.360 nan 0.000 0.468 145 I N 1.075 121.409 120.570 -0.394 0.000 2.252 145 I HA -0.189 3.982 4.170 0.000 0.000 0.245 145 I C 2.453 178.484 176.117 -0.144 0.000 1.102 145 I CA 0.872 62.005 61.300 -0.279 0.000 1.385 145 I CB -0.982 36.838 38.000 -0.301 0.000 1.064 145 I HN 0.090 nan 8.210 nan 0.000 0.414 146 L N 0.036 121.163 121.223 -0.160 0.000 2.275 146 L HA -0.137 4.203 4.340 0.000 0.000 0.215 146 L C 2.582 179.522 176.870 0.116 0.000 1.119 146 L CA 0.900 55.753 54.840 0.022 0.000 0.790 146 L CB -0.576 41.402 42.059 -0.135 0.000 0.919 146 L HN 0.202 nan 8.230 nan 0.000 0.443 147 R N -0.017 120.473 120.500 -0.016 0.000 2.189 147 R HA -0.007 4.333 4.340 0.000 0.000 0.218 147 R C 0.552 176.866 176.300 0.023 0.000 1.074 147 R CA 0.189 56.296 56.100 0.010 0.000 0.991 147 R CB 0.006 30.273 30.300 -0.055 0.000 0.883 147 R HN 0.317 nan 8.270 nan 0.000 0.457 148 R N 1.602 122.104 120.500 0.004 0.000 2.484 148 R HA 0.008 4.348 4.340 0.000 0.000 0.293 148 R C -1.576 174.771 176.300 0.079 0.000 1.023 148 R CA -1.121 54.986 56.100 0.011 0.000 1.037 148 R CB 0.330 30.612 30.300 -0.029 0.000 0.951 148 R HN 0.058 nan 8.270 nan 0.000 0.418 149 P HA -0.206 nan 4.420 nan 0.000 0.220 149 P C 0.187 177.527 177.300 0.067 0.000 1.144 149 P CA 1.378 64.512 63.100 0.056 0.000 0.800 149 P CB 0.171 31.891 31.700 0.033 0.000 0.772 150 D N -0.911 119.551 120.400 0.103 0.000 2.339 150 D HA 0.031 4.671 4.640 0.000 0.000 0.217 150 D C 0.399 176.775 176.300 0.127 0.000 1.050 150 D CA -0.138 53.924 54.000 0.103 0.000 0.856 150 D CB -0.324 40.547 40.800 0.118 0.000 0.922 150 D HN 0.027 nan 8.370 nan 0.000 0.518 151 V N 0.768 120.787 119.914 0.174 0.000 2.427 151 V HA 0.360 4.480 4.120 0.000 0.000 0.286 151 V C 0.145 176.334 176.094 0.158 0.000 1.034 151 V CA -0.877 61.559 62.300 0.228 0.000 0.893 151 V CB 1.794 33.825 31.823 0.347 0.000 0.982 151 V HN 0.026 nan 8.190 nan 0.000 0.452 152 R N 3.504 124.075 120.500 0.119 0.000 2.562 152 R HA 0.622 4.962 4.340 0.000 0.000 0.298 152 R C -1.624 174.730 176.300 0.090 0.000 0.961 152 R CA -0.525 55.551 56.100 -0.039 0.000 0.881 152 R CB 1.684 31.939 30.300 -0.074 0.000 1.159 152 R HN 0.766 nan 8.270 nan 0.000 0.450 153 Y N -0.073 120.328 120.300 0.170 0.000 2.570 153 Y HA 0.847 5.398 4.550 0.000 0.000 0.345 153 Y C -0.089 175.910 175.900 0.165 0.000 1.014 153 Y CA -1.361 56.876 58.100 0.228 0.000 1.063 153 Y CB 1.509 40.188 38.460 0.365 0.000 1.272 153 Y HN 0.611 nan 8.280 nan 0.000 0.477 154 G N 0.838 109.854 108.800 0.360 0.000 2.519 154 G HA2 0.732 4.692 3.960 0.000 0.000 0.307 154 G HA3 0.732 4.692 3.960 0.000 0.000 0.307 154 G C -1.877 173.240 174.900 0.362 0.000 1.266 154 G CA -1.019 44.171 45.100 0.150 0.000 0.970 154 G HN 0.895 nan 8.290 nan 0.000 0.481 155 F N -0.527 119.512 119.950 0.147 0.000 2.741 155 F HA 0.777 5.304 4.527 0.001 0.000 0.311 155 F C -0.070 175.734 175.800 0.007 0.000 1.149 155 F CA -1.399 56.644 58.000 0.072 0.000 0.930 155 F CB 0.918 39.906 39.000 -0.019 0.000 1.312 155 F HN 0.680 nan 8.300 nan 0.000 0.450 156 S N 0.522 116.358 115.700 0.227 0.000 2.707 156 S HA 0.386 4.856 4.470 0.000 0.000 0.276 156 S C -0.411 174.292 174.600 0.172 0.000 1.179 156 S CA -0.822 57.437 58.200 0.098 0.000 0.992 156 S CB 1.004 64.222 63.200 0.030 0.000 1.030 156 S HN 0.854 nan 8.310 nan 0.000 0.554 157 N N 1.811 120.557 118.700 0.077 0.000 2.427 157 N HA 0.184 4.924 4.740 0.000 0.000 0.269 157 N C -1.918 173.652 175.510 0.100 0.000 1.235 157 N CA -1.836 51.268 53.050 0.090 0.000 0.934 157 N CB 0.604 39.113 38.487 0.037 0.000 1.121 157 N HN 0.286 nan 8.380 nan 0.000 0.480 158 P HA -0.051 nan 4.420 nan 0.000 0.221 158 P C 0.536 177.945 177.300 0.182 0.000 1.145 158 P CA 0.889 64.093 63.100 0.174 0.000 0.795 158 P CB 0.354 32.147 31.700 0.155 0.000 0.775 159 N N -0.918 117.846 118.700 0.107 0.000 2.457 159 N HA -0.062 4.679 4.740 0.000 0.000 0.180 159 N C 0.728 176.277 175.510 0.065 0.000 1.050 159 N CA 1.039 54.133 53.050 0.073 0.000 0.906 159 N CB -0.137 38.376 38.487 0.043 0.000 0.968 159 N HN 0.197 nan 8.380 nan 0.000 0.445 160 D N -0.857 119.579 120.400 0.059 0.000 2.469 160 D HA 0.059 4.699 4.640 0.000 0.000 0.240 160 D C -0.345 175.956 176.300 0.003 0.000 1.087 160 D CA 0.342 54.355 54.000 0.022 0.000 0.876 160 D CB 0.733 41.530 40.800 -0.005 0.000 1.160 160 D HN 0.041 nan 8.370 nan 0.000 0.497 161 D N -0.690 119.700 120.400 -0.018 0.000 2.787 161 D HA 0.270 4.910 4.640 0.000 0.000 0.246 161 D C -2.058 173.996 176.300 -0.410 0.000 1.150 161 D CA -2.161 51.763 54.000 -0.127 0.000 0.864 161 D CB 2.901 43.653 40.800 -0.081 0.000 1.481 161 D HN -0.328 nan 8.370 nan 0.000 0.509 162 P HA -0.093 nan 4.420 nan 0.000 0.216 162 P C 0.937 177.743 177.300 -0.823 0.000 1.150 162 P CA 1.511 63.804 63.100 -1.345 0.000 0.837 162 P CB 0.229 31.547 31.700 -0.637 0.000 0.786 163 A N -0.384 122.214 122.820 -0.371 0.000 1.978 163 A HA -0.108 4.212 4.320 0.000 0.000 0.220 163 A C 2.410 179.823 177.584 -0.284 0.000 1.170 163 A CA 2.081 53.895 52.037 -0.371 0.000 0.636 163 A CB -1.773 17.017 19.000 -0.350 0.000 0.810 163 A HN 0.293 nan 8.150 nan 0.000 0.448 164 G N -0.531 108.133 108.800 -0.226 0.000 2.404 164 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 164 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 164 G C 1.467 176.321 174.900 -0.077 0.000 1.189 164 G CA 1.131 46.192 45.100 -0.064 0.000 0.789 164 G HN 0.791 nan 8.290 nan 0.000 0.533 165 Y N 0.432 120.687 120.300 -0.074 0.000 2.352 165 Y HA 0.224 4.775 4.550 0.002 0.000 0.292 165 Y C 2.668 178.480 175.900 -0.146 0.000 1.136 165 Y CA 0.592 58.628 58.100 -0.107 0.000 1.227 165 Y CB -0.514 37.892 38.460 -0.091 0.000 0.991 165 Y HN 0.024 nan 8.280 nan 0.000 0.545 166 R N 0.918 121.372 120.500 -0.077 0.000 2.115 166 R HA -0.114 4.226 4.340 0.000 0.000 0.230 166 R C 2.566 178.769 176.300 -0.162 0.000 1.111 166 R CA 1.379 57.425 56.100 -0.090 0.000 0.976 166 R CB -0.402 29.802 30.300 -0.161 0.000 0.870 166 R HN 0.598 nan 8.270 nan 0.000 0.445 167 S N 0.606 116.146 115.700 -0.266 0.000 2.382 167 S HA -0.167 4.303 4.470 0.000 0.000 0.228 167 S C 1.829 176.123 174.600 -0.511 0.000 1.027 167 S CA 0.784 58.676 58.200 -0.512 0.000 0.991 167 S CB -0.069 62.646 63.200 -0.809 0.000 0.823 167 S HN 0.199 nan 8.310 nan 0.000 0.469 168 Q N 1.070 120.666 119.800 -0.340 0.000 2.083 168 Q HA 0.156 4.496 4.340 0.000 0.000 0.198 168 Q C 2.354 178.291 176.000 -0.104 0.000 0.969 168 Q CA 1.292 57.012 55.803 -0.139 0.000 0.838 168 Q CB -0.607 28.092 28.738 -0.065 0.000 0.900 168 Q HN 0.647 nan 8.270 nan 0.000 0.436 169 M N -0.074 119.462 119.600 -0.106 0.000 2.086 169 M HA -0.155 4.325 4.480 0.000 0.000 0.261 169 M C 2.298 178.568 176.300 -0.050 0.000 1.067 169 M CA 1.203 56.449 55.300 -0.091 0.000 1.116 169 M CB -0.437 32.130 32.600 -0.055 0.000 1.348 169 M HN -0.044 nan 8.290 nan 0.000 0.407 170 V N 0.060 119.952 119.914 -0.037 0.000 2.343 170 V HA -0.258 3.863 4.120 0.000 0.000 0.247 170 V C 2.318 178.504 176.094 0.154 0.000 1.051 170 V CA 2.333 64.650 62.300 0.029 0.000 1.036 170 V CB -1.077 30.755 31.823 0.015 0.000 0.654 170 V HN 0.525 nan 8.190 nan 0.000 0.451 171 T N -0.672 113.991 114.554 0.182 0.000 2.867 171 T HA -0.229 4.121 4.350 0.000 0.000 0.268 171 T C 1.906 176.764 174.700 0.263 0.000 1.057 171 T CA 1.686 63.987 62.100 0.335 0.000 1.136 171 T CB -0.190 68.863 68.868 0.308 0.000 0.874 171 T HN 0.469 nan 8.240 nan 0.000 0.466 172 Q N 0.965 120.812 119.800 0.079 0.000 2.137 172 Q HA 0.142 4.482 4.340 0.000 0.000 0.198 172 Q C 1.992 177.996 176.000 0.006 0.000 0.960 172 Q CA 1.209 56.961 55.803 -0.085 0.000 0.847 172 Q CB -0.656 27.815 28.738 -0.445 0.000 0.915 172 Q HN 0.483 nan 8.270 nan 0.000 0.448 173 L N 0.062 121.309 121.223 0.039 0.000 2.275 173 L HA -0.050 4.291 4.340 0.000 0.000 0.215 173 L C 2.260 179.214 176.870 0.139 0.000 1.119 173 L CA 0.776 55.664 54.840 0.080 0.000 0.790 173 L CB -0.620 41.495 42.059 0.094 0.000 0.919 173 L HN 0.316 nan 8.230 nan 0.000 0.443 174 A N -0.157 122.788 122.820 0.208 0.000 2.015 174 A HA -0.183 4.138 4.320 0.000 0.000 0.219 174 A C 2.150 179.878 177.584 0.241 0.000 1.163 174 A CA 1.226 53.467 52.037 0.341 0.000 0.646 174 A CB -0.269 19.013 19.000 0.471 0.000 0.806 174 A HN 0.447 nan 8.150 nan 0.000 0.448 175 E N -0.471 119.795 120.200 0.109 0.000 2.058 175 E HA -0.183 4.167 4.350 0.000 0.000 0.194 175 E C 2.273 178.903 176.600 0.050 0.000 0.997 175 E CA 1.466 57.891 56.400 0.043 0.000 0.801 175 E CB -0.274 29.444 29.700 0.031 0.000 0.746 175 E HN 0.608 nan 8.360 nan 0.000 0.450 176 S N -0.088 115.647 115.700 0.059 0.000 2.371 176 S HA -0.171 4.299 4.470 0.000 0.000 0.224 176 S C 1.962 176.571 174.600 0.014 0.000 1.029 176 S CA 0.790 59.011 58.200 0.034 0.000 0.978 176 S CB -0.314 62.909 63.200 0.038 0.000 0.833 176 S HN 0.366 nan 8.310 nan 0.000 0.466 177 Y N 0.726 120.975 120.300 -0.085 0.000 2.181 177 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 177 Y C 1.361 177.082 175.900 -0.298 0.000 1.146 177 Y CA 1.903 59.869 58.100 -0.223 0.000 1.164 177 Y CB -0.316 37.929 38.460 -0.358 0.000 0.982 177 Y HN 0.424 nan 8.280 nan 0.000 0.515 178 Y N 0.177 120.495 120.300 0.030 0.000 2.457 178 Y HA 0.134 4.684 4.550 0.000 0.000 0.263 178 Y C 0.890 176.736 175.900 -0.089 0.000 1.164 178 Y CA 0.395 58.464 58.100 -0.052 0.000 1.274 178 Y CB -0.504 37.878 38.460 -0.130 0.000 1.097 178 Y HN 0.172 nan 8.280 nan 0.000 0.523 179 N N 1.913 120.623 118.700 0.018 0.000 2.714 179 N HA -0.230 4.510 4.740 0.000 0.000 0.253 179 N C -1.305 174.210 175.510 0.009 0.000 1.024 179 N CA 0.371 53.421 53.050 -0.001 0.000 0.726 179 N CB -0.583 37.895 38.487 -0.016 0.000 0.908 179 N HN 0.307 nan 8.380 nan 0.000 0.542 180 D N 0.758 121.153 120.400 -0.008 0.000 2.336 180 D HA 0.081 4.721 4.640 0.000 0.000 0.248 180 D C 0.230 176.507 176.300 -0.039 0.000 1.326 180 D CA -0.476 53.502 54.000 -0.037 0.000 0.973 180 D CB 0.619 41.354 40.800 -0.108 0.000 1.255 180 D HN 0.362 nan 8.370 nan 0.000 0.558 181 D N 2.615 123.008 120.400 -0.012 0.000 2.352 181 D HA -0.082 4.559 4.640 0.000 0.000 0.232 181 D C 0.905 177.213 176.300 0.014 0.000 1.055 181 D CA 0.185 54.188 54.000 0.004 0.000 0.891 181 D CB 0.203 41.009 40.800 0.009 0.000 0.897 181 D HN 0.282 nan 8.370 nan 0.000 0.529 182 M N -0.249 119.348 119.600 -0.004 0.000 2.306 182 M HA 0.272 4.752 4.480 0.000 0.000 0.292 182 M C 1.600 177.892 176.300 -0.013 0.000 1.018 182 M CA -0.280 55.023 55.300 0.004 0.000 1.007 182 M CB 0.275 32.875 32.600 -0.001 0.000 1.510 182 M HN 0.028 nan 8.290 nan 0.000 0.537 183 I N -0.376 120.163 120.570 -0.051 0.000 2.127 183 I HA -0.353 3.818 4.170 0.000 0.000 0.241 183 I C 2.396 178.504 176.117 -0.014 0.000 1.075 183 I CA 1.752 62.993 61.300 -0.098 0.000 1.334 183 I CB -0.466 37.378 38.000 -0.260 0.000 1.040 183 I HN 0.193 nan 8.210 nan 0.000 0.405 184 Y N 1.882 122.154 120.300 -0.048 0.000 2.242 184 Y HA -0.256 4.295 4.550 0.002 0.000 0.291 184 Y C 1.985 177.884 175.900 -0.001 0.000 1.137 184 Y CA 1.809 59.896 58.100 -0.021 0.000 1.181 184 Y CB -0.345 38.103 38.460 -0.020 0.000 0.989 184 Y HN 0.249 nan 8.280 nan 0.000 0.527 185 D N -0.127 120.285 120.400 0.019 0.000 2.097 185 D HA -0.189 4.451 4.640 0.000 0.000 0.195 185 D C 1.661 177.922 176.300 -0.065 0.000 0.989 185 D CA 1.799 55.787 54.000 -0.020 0.000 0.827 185 D CB -0.216 40.605 40.800 0.036 0.000 0.966 185 D HN 0.336 nan 8.370 nan 0.000 0.456 186 D N -0.142 120.234 120.400 -0.041 0.000 2.097 186 D HA -0.044 4.596 4.640 0.000 0.000 0.197 186 D C 2.217 178.518 176.300 0.000 0.000 0.984 186 D CA 0.624 54.613 54.000 -0.017 0.000 0.826 186 D CB -0.155 40.641 40.800 -0.007 0.000 0.973 186 D HN 0.227 nan 8.370 nan 0.000 0.460 187 L N -0.457 120.748 121.223 -0.031 0.000 2.127 187 L HA -0.014 4.326 4.340 0.000 0.000 0.203 187 L C 2.184 179.088 176.870 0.058 0.000 1.080 187 L CA 0.692 55.569 54.840 0.060 0.000 0.768 187 L CB -0.143 41.892 42.059 -0.041 0.000 0.924 187 L HN 0.016 nan 8.230 nan 0.000 0.444 188 M N -1.004 118.448 119.600 -0.246 0.000 2.906 188 M HA 0.076 4.557 4.480 0.000 0.000 0.252 188 M C 2.266 178.423 176.300 -0.239 0.000 1.359 188 M CA 1.031 56.141 55.300 -0.316 0.000 1.239 188 M CB -0.674 31.433 32.600 -0.821 0.000 1.229 188 M HN 0.101 nan 8.290 nan 0.000 0.547 189 L N 0.588 121.615 121.223 -0.328 0.000 2.046 189 L HA -0.113 4.227 4.340 0.000 0.000 0.208 189 L C 2.615 179.463 176.870 -0.037 0.000 1.077 189 L CA 1.305 56.079 54.840 -0.110 0.000 0.747 189 L CB -0.930 41.106 42.059 -0.039 0.000 0.896 189 L HN 0.288 nan 8.230 nan 0.000 0.432 190 A N -0.495 122.304 122.820 -0.036 0.000 2.119 190 A HA -0.099 4.221 4.320 0.000 0.000 0.217 190 A C 1.636 179.227 177.584 0.012 0.000 1.153 190 A CA 1.208 53.243 52.037 -0.003 0.000 0.692 190 A CB -0.262 18.741 19.000 0.004 0.000 0.799 190 A HN 0.463 nan 8.150 nan 0.000 0.458 191 N N -0.532 118.182 118.700 0.023 0.000 2.177 191 N HA 0.073 4.813 4.740 0.000 0.000 0.218 191 N C 0.057 175.595 175.510 0.048 0.000 1.182 191 N CA 0.985 54.058 53.050 0.038 0.000 0.882 191 N CB 0.956 39.483 38.487 0.066 0.000 1.052 191 N HN 0.636 nan 8.380 nan 0.000 0.519 192 T N -5.304 109.279 114.554 0.048 0.000 2.754 192 T HA 0.460 4.811 4.350 0.000 0.000 0.296 192 T C 0.761 175.491 174.700 0.051 0.000 1.205 192 T CA -0.613 61.526 62.100 0.065 0.000 1.009 192 T CB 1.340 70.283 68.868 0.125 0.000 1.368 192 T HN -0.138 nan 8.240 nan 0.000 0.509 193 G N -0.228 108.607 108.800 0.058 0.000 3.088 193 G HA2 0.325 4.285 3.960 0.000 0.000 0.212 193 G HA3 0.325 4.285 3.960 0.000 0.000 0.212 193 G C 0.343 175.286 174.900 0.071 0.000 1.173 193 G CA -0.267 44.864 45.100 0.052 0.000 0.779 193 G HN 0.569 nan 8.290 nan 0.000 0.540 194 M N 1.798 121.453 119.600 0.091 0.000 2.245 194 M HA 0.372 4.852 4.480 0.000 0.000 0.330 194 M C 0.786 177.165 176.300 0.133 0.000 1.098 194 M CA 0.562 55.937 55.300 0.125 0.000 1.172 194 M CB 1.160 33.852 32.600 0.153 0.000 1.467 194 M HN 0.159 nan 8.290 nan 0.000 0.454 195 T N 1.058 115.716 114.554 0.174 0.000 2.883 195 T HA 0.795 5.145 4.350 0.000 0.000 0.296 195 T C -1.258 173.595 174.700 0.256 0.000 1.117 195 T CA -1.067 61.134 62.100 0.169 0.000 1.006 195 T CB 1.211 70.128 68.868 0.082 0.000 1.191 195 T HN 0.728 nan 8.240 nan 0.000 0.508 196 L N 1.502 122.854 121.223 0.216 0.000 2.431 196 L HA 0.801 5.141 4.340 0.000 0.000 0.266 196 L C -0.744 176.218 176.870 0.155 0.000 0.978 196 L CA -0.420 54.537 54.840 0.195 0.000 0.822 196 L CB 2.239 44.376 42.059 0.130 0.000 1.310 196 L HN 1.223 nan 8.230 nan 0.000 0.409 197 T N -0.687 113.974 114.554 0.180 0.000 2.906 197 T HA 0.596 4.946 4.350 0.000 0.000 0.295 197 T C -0.502 174.240 174.700 0.070 0.000 1.075 197 T CA -0.654 61.521 62.100 0.126 0.000 1.005 197 T CB 1.850 70.823 68.868 0.175 0.000 1.136 197 T HN 0.476 nan 8.240 nan 0.000 0.498 198 T N 2.743 117.322 114.554 0.041 0.000 2.771 198 T HA 0.450 4.801 4.350 0.000 0.000 0.281 198 T C -0.190 174.520 174.700 0.016 0.000 0.982 198 T CA -0.729 61.380 62.100 0.016 0.000 0.978 198 T CB 1.125 69.998 68.868 0.009 0.000 0.930 198 T HN 0.569 nan 8.240 nan 0.000 0.447 199 E N 2.181 122.385 120.200 0.005 0.000 2.345 199 E HA 0.146 4.496 4.350 0.000 0.000 0.259 199 E C 1.252 177.853 176.600 0.002 0.000 1.117 199 E CA -0.342 56.061 56.400 0.004 0.000 0.913 199 E CB 0.791 30.487 29.700 -0.006 0.000 1.057 199 E HN 0.657 nan 8.360 nan 0.000 0.432 200 E N 1.037 121.239 120.200 0.002 0.000 2.114 200 E HA -0.256 4.094 4.350 0.000 0.000 0.199 200 E C 1.272 177.872 176.600 -0.001 0.000 1.008 200 E CA 1.613 58.014 56.400 0.001 0.000 0.810 200 E CB -0.216 29.485 29.700 0.001 0.000 0.739 200 E HN 0.556 nan 8.360 nan 0.000 0.456 201 N N -0.572 118.126 118.700 -0.003 0.000 2.521 201 N HA -0.022 4.719 4.740 0.000 0.000 0.188 201 N C 1.195 176.702 175.510 -0.005 0.000 1.146 201 N CA 0.430 53.477 53.050 -0.004 0.000 0.893 201 N CB 0.491 38.974 38.487 -0.006 0.000 0.975 201 N HN 0.203 nan 8.380 nan 0.000 0.451 202 G N -0.081 108.715 108.800 -0.005 0.000 2.175 202 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 202 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 202 G C 0.139 175.032 174.900 -0.012 0.000 0.982 202 G CA 0.268 45.364 45.100 -0.006 0.000 0.641 202 G HN 0.401 nan 8.290 nan 0.000 0.527 203 T N 1.640 116.185 114.554 -0.016 0.000 2.916 203 T HA 0.535 4.885 4.350 0.000 0.000 0.303 203 T C 0.734 175.411 174.700 -0.039 0.000 1.025 203 T CA 0.665 62.748 62.100 -0.027 0.000 1.142 203 T CB 1.436 70.285 68.868 -0.032 0.000 0.947 203 T HN 1.343 nan 8.240 nan 0.000 0.544 204 A N 3.240 126.025 122.820 -0.059 0.000 2.320 204 A HA 0.592 4.912 4.320 0.000 0.000 0.287 204 A C -0.419 177.093 177.584 -0.119 0.000 1.181 204 A CA -0.550 51.436 52.037 -0.084 0.000 0.831 204 A CB 0.096 19.024 19.000 -0.120 0.000 1.102 204 A HN 0.668 nan 8.150 nan 0.000 0.513 205 L N 4.342 125.496 121.223 -0.116 0.000 2.316 205 L HA 0.559 4.900 4.340 0.000 0.000 0.280 205 L C -0.745 175.953 176.870 -0.288 0.000 1.006 205 L CA -0.214 54.498 54.840 -0.213 0.000 0.836 205 L CB 0.771 42.708 42.059 -0.203 0.000 1.221 205 L HN 0.611 nan 8.230 nan 0.000 0.418 206 I N 4.802 125.191 120.570 -0.301 0.000 2.371 206 I HA 0.214 4.384 4.170 0.000 0.000 0.290 206 I C -0.517 175.429 176.117 -0.285 0.000 1.028 206 I CA -0.371 60.809 61.300 -0.199 0.000 1.345 206 I CB 0.601 38.500 38.000 -0.168 0.000 1.407 206 I HN 0.605 nan 8.210 nan 0.000 0.501 207 H N 4.712 123.786 119.070 0.006 0.000 2.504 207 H HA 0.422 4.977 4.556 -0.001 0.000 0.322 207 H C -0.688 174.656 175.328 0.027 0.000 1.055 207 H CA -0.573 55.479 56.048 0.007 0.000 1.231 207 H CB 1.263 31.029 29.762 0.008 0.000 1.417 207 H HN 0.207 nan 8.280 nan 0.000 0.472 208 V N 6.523 126.496 119.914 0.098 0.000 2.394 208 V HA 0.268 4.388 4.120 0.000 0.000 0.282 208 V C -1.810 174.332 176.094 0.080 0.000 1.031 208 V CA -1.624 60.728 62.300 0.086 0.000 0.881 208 V CB 1.241 33.102 31.823 0.062 0.000 0.982 208 V HN 0.729 nan 8.190 nan 0.000 0.451 209 P HA 0.330 nan 4.420 nan 0.000 0.293 209 P C -0.363 176.962 177.300 0.041 0.000 1.304 209 P CA -0.417 62.715 63.100 0.053 0.000 0.767 209 P CB 0.882 32.611 31.700 0.048 0.000 1.247 210 A N 0.478 123.316 122.820 0.029 0.000 2.555 210 A HA 0.067 4.387 4.320 0.000 0.000 0.233 210 A C 1.870 179.467 177.584 0.022 0.000 1.060 210 A CA 0.358 52.408 52.037 0.021 0.000 0.759 210 A CB -0.962 18.046 19.000 0.013 0.000 0.995 210 A HN 0.504 nan 8.150 nan 0.000 0.506 211 S N 0.844 116.555 115.700 0.018 0.000 2.372 211 S HA -0.187 4.283 4.470 0.000 0.000 0.227 211 S C 1.832 176.438 174.600 0.010 0.000 1.044 211 S CA 1.763 59.973 58.200 0.017 0.000 1.050 211 S CB -0.302 62.904 63.200 0.009 0.000 0.901 211 S HN 0.922 nan 8.310 nan 0.000 0.447 212 E N 1.228 121.431 120.200 0.004 0.000 2.515 212 E HA -0.104 4.246 4.350 0.000 0.000 0.201 212 E C 0.601 177.203 176.600 0.003 0.000 1.071 212 E CA 0.776 57.176 56.400 -0.001 0.000 0.880 212 E CB -0.239 29.459 29.700 -0.003 0.000 0.828 212 E HN 0.597 nan 8.360 nan 0.000 0.540 213 E N 0.099 120.306 120.200 0.011 0.000 2.538 213 E HA 0.245 4.595 4.350 0.000 0.000 0.207 213 E C 1.583 178.198 176.600 0.024 0.000 1.002 213 E CA -0.257 56.151 56.400 0.014 0.000 0.952 213 E CB 0.273 29.982 29.700 0.016 0.000 1.031 213 E HN 0.212 nan 8.360 nan 0.000 0.476 214 I N 0.683 121.271 120.570 0.029 0.000 2.394 214 I HA -0.168 4.002 4.170 0.000 0.000 0.251 214 I C 0.440 176.577 176.117 0.033 0.000 1.136 214 I CA 0.329 61.657 61.300 0.047 0.000 1.425 214 I CB -0.104 37.931 38.000 0.059 0.000 1.079 214 I HN -0.096 nan 8.210 nan 0.000 0.425 215 S N 1.654 117.361 115.700 0.011 0.000 3.247 215 S HA -0.106 4.364 4.470 0.000 0.000 0.341 215 S C -1.918 172.679 174.600 -0.005 0.000 0.924 215 S CA -0.217 57.981 58.200 -0.002 0.000 1.323 215 S CB -1.639 61.562 63.200 0.001 0.000 0.918 215 S HN 0.371 nan 8.310 nan 0.000 0.523 216 P HA 0.084 nan 4.420 nan 0.000 0.271 216 P C -0.023 177.249 177.300 -0.046 0.000 1.216 216 P CA -0.362 62.717 63.100 -0.035 0.000 0.776 216 P CB 0.518 32.158 31.700 -0.099 0.000 0.881 217 N N 2.283 120.959 118.700 -0.039 0.000 2.416 217 N HA -0.025 4.716 4.740 0.000 0.000 0.271 217 N C 1.163 176.625 175.510 -0.079 0.000 1.245 217 N CA 0.287 53.309 53.050 -0.046 0.000 0.940 217 N CB 0.129 38.596 38.487 -0.033 0.000 1.175 217 N HN 0.356 nan 8.380 nan 0.000 0.483 218 T N -0.290 114.220 114.554 -0.074 0.000 3.051 218 T HA -0.143 4.207 4.350 0.000 0.000 0.269 218 T C 1.657 176.301 174.700 -0.093 0.000 1.127 218 T CA 1.178 63.224 62.100 -0.090 0.000 1.107 218 T CB -0.259 68.566 68.868 -0.072 0.000 0.898 218 T HN 0.446 nan 8.240 nan 0.000 0.517 219 S N 0.399 116.051 115.700 -0.079 0.000 2.496 219 S HA 0.162 4.633 4.470 0.000 0.000 0.224 219 S C 1.813 176.349 174.600 -0.106 0.000 0.996 219 S CA -0.216 57.941 58.200 -0.071 0.000 0.927 219 S CB -0.028 63.146 63.200 -0.044 0.000 0.774 219 S HN 0.314 nan 8.310 nan 0.000 0.524 220 K N 0.194 120.499 120.400 -0.159 0.000 2.399 220 K HA 0.500 4.820 4.320 0.000 0.000 0.196 220 K C 0.141 176.410 176.600 -0.551 0.000 1.117 220 K CA 0.271 56.380 56.287 -0.298 0.000 0.965 220 K CB 0.634 33.006 32.500 -0.214 0.000 0.983 220 K HN 0.411 nan 8.250 nan 0.000 0.531 221 I N 0.911 121.266 120.570 -0.358 0.000 2.686 221 I HA 0.362 4.532 4.170 0.000 0.000 0.295 221 I C -0.965 174.985 176.117 -0.277 0.000 1.114 221 I CA -0.776 60.303 61.300 -0.368 0.000 1.038 221 I CB 2.589 40.423 38.000 -0.277 0.000 1.238 221 I HN -0.133 nan 8.210 nan 0.000 0.420 222 M N 6.419 125.850 119.600 -0.282 0.000 2.321 222 M HA 0.591 5.071 4.480 0.000 0.000 0.315 222 M C -2.116 173.989 176.300 -0.324 0.000 1.052 222 M CA -0.726 54.436 55.300 -0.229 0.000 0.936 222 M CB 2.071 34.581 32.600 -0.149 0.000 1.639 222 M HN 0.515 nan 8.290 nan 0.000 0.433 223 L N 4.823 125.874 121.223 -0.285 0.000 2.362 223 L HA 0.740 5.080 4.340 0.000 0.000 0.271 223 L C -1.183 175.593 176.870 -0.157 0.000 1.002 223 L CA -0.197 54.461 54.840 -0.303 0.000 0.818 223 L CB 1.686 43.567 42.059 -0.296 0.000 1.298 223 L HN 0.721 nan 8.230 nan 0.000 0.420 224 R N 1.393 121.824 120.500 -0.115 0.000 2.836 224 R HA 0.338 4.679 4.340 0.000 0.000 0.269 224 R C 0.498 176.773 176.300 -0.040 0.000 1.010 224 R CA -0.359 55.702 56.100 -0.065 0.000 0.930 224 R CB 1.622 31.893 30.300 -0.048 0.000 1.218 224 R HN 0.743 nan 8.270 nan 0.000 0.473 225 S N 0.712 116.393 115.700 -0.032 0.000 2.370 225 S HA -0.070 4.400 4.470 0.000 0.000 0.226 225 S C 0.914 175.502 174.600 -0.019 0.000 1.033 225 S CA 1.431 59.616 58.200 -0.025 0.000 1.011 225 S CB 0.073 63.254 63.200 -0.032 0.000 0.852 225 S HN 0.477 nan 8.310 nan 0.000 0.457 226 M N -0.211 119.379 119.600 -0.017 0.000 2.550 226 M HA 0.551 5.031 4.480 0.000 0.000 0.292 226 M C 0.765 177.070 176.300 0.008 0.000 1.221 226 M CA -0.763 54.533 55.300 -0.007 0.000 0.873 226 M CB 1.607 34.203 32.600 -0.007 0.000 1.727 226 M HN -0.035 nan 8.290 nan 0.000 0.459 227 E N 2.370 122.580 120.200 0.016 0.000 2.097 227 E HA -0.165 4.185 4.350 0.000 0.000 0.196 227 E C 1.494 178.119 176.600 0.042 0.000 1.000 227 E CA 2.616 59.030 56.400 0.023 0.000 0.804 227 E CB -1.147 28.551 29.700 -0.004 0.000 0.740 227 E HN 0.831 nan 8.360 nan 0.000 0.454 228 V N -0.748 119.208 119.914 0.071 0.000 3.078 228 V HA -0.095 4.025 4.120 0.000 0.000 0.265 228 V C 1.809 177.935 176.094 0.053 0.000 1.122 228 V CA 1.814 64.164 62.300 0.082 0.000 1.141 228 V CB -0.850 31.055 31.823 0.135 0.000 0.735 228 V HN 0.065 nan 8.190 nan 0.000 0.498 229 E N 0.173 120.392 120.200 0.032 0.000 2.511 229 E HA 0.145 4.495 4.350 0.000 0.000 0.196 229 E C 1.657 178.258 176.600 0.002 0.000 1.066 229 E CA 0.497 56.907 56.400 0.016 0.000 0.871 229 E CB -0.010 29.691 29.700 0.000 0.000 0.863 229 E HN 0.617 nan 8.360 nan 0.000 0.520 230 L N -0.305 120.916 121.223 -0.002 0.000 2.640 230 L HA 0.089 4.429 4.340 0.000 0.000 0.230 230 L C 1.925 178.778 176.870 -0.029 0.000 1.123 230 L CA -0.036 54.791 54.840 -0.021 0.000 0.900 230 L CB 0.405 42.451 42.059 -0.023 0.000 1.146 230 L HN 0.005 nan 8.230 nan 0.000 0.484 231 S N -0.393 115.304 115.700 -0.004 0.000 2.359 231 S HA -0.220 4.250 4.470 0.000 0.000 0.224 231 S C 2.181 176.836 174.600 0.092 0.000 1.035 231 S CA 1.877 60.095 58.200 0.031 0.000 1.018 231 S CB -0.155 62.964 63.200 -0.134 0.000 0.876 231 S HN 0.436 nan 8.310 nan 0.000 0.448 232 S N 1.279 117.018 115.700 0.066 0.000 2.368 232 S HA -0.038 4.432 4.470 0.000 0.000 0.224 232 S C 2.076 176.688 174.600 0.020 0.000 1.029 232 S CA 1.115 59.356 58.200 0.068 0.000 0.988 232 S CB -0.477 62.754 63.200 0.052 0.000 0.838 232 S HN 0.523 nan 8.310 nan 0.000 0.462 233 A N 1.158 123.969 122.820 -0.015 0.000 1.940 233 A HA -0.037 4.283 4.320 0.000 0.000 0.219 233 A C 2.133 179.669 177.584 -0.080 0.000 1.176 233 A CA 1.697 53.708 52.037 -0.045 0.000 0.631 233 A CB -0.788 18.180 19.000 -0.054 0.000 0.814 233 A HN 0.568 nan 8.150 nan 0.000 0.446 234 L N -0.196 120.948 121.223 -0.131 0.000 2.072 234 L HA -0.049 4.291 4.340 0.000 0.000 0.205 234 L C 2.247 179.004 176.870 -0.188 0.000 1.079 234 L CA 2.542 57.231 54.840 -0.251 0.000 0.752 234 L CB -0.602 41.134 42.059 -0.538 0.000 0.906 234 L HN 0.577 nan 8.230 nan 0.000 0.436 235 E N -1.065 119.105 120.200 -0.050 0.000 2.110 235 E HA -0.220 4.130 4.350 0.000 0.000 0.193 235 E C 1.598 178.218 176.600 0.034 0.000 0.988 235 E CA 1.586 58.041 56.400 0.092 0.000 0.804 235 E CB -0.051 29.790 29.700 0.234 0.000 0.745 235 E HN 0.671 nan 8.360 nan 0.000 0.458 236 T N -3.528 111.031 114.554 0.007 0.000 3.129 236 T HA 0.265 4.615 4.350 0.000 0.000 0.251 236 T C 1.335 176.018 174.700 -0.029 0.000 1.117 236 T CA 0.452 62.550 62.100 -0.003 0.000 1.034 236 T CB 0.538 69.406 68.868 -0.000 0.000 0.968 236 T HN 0.313 nan 8.240 nan 0.000 0.526 237 G N 1.491 110.258 108.800 -0.054 0.000 2.159 237 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 237 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 237 G C 0.771 175.629 174.900 -0.072 0.000 0.977 237 G CA 0.295 45.351 45.100 -0.073 0.000 0.652 237 G HN 0.477 nan 8.290 nan 0.000 0.531 238 E N -0.273 119.889 120.200 -0.064 0.000 2.268 238 E HA 0.039 4.389 4.350 0.000 0.000 0.195 238 E C 1.683 178.241 176.600 -0.070 0.000 0.995 238 E CA 1.441 57.805 56.400 -0.060 0.000 0.836 238 E CB -0.031 29.638 29.700 -0.052 0.000 0.763 238 E HN 0.949 nan 8.360 nan 0.000 0.491 239 I N -3.160 117.360 120.570 -0.084 0.000 2.828 239 I HA 0.345 4.515 4.170 0.000 0.000 0.302 239 I C 0.253 176.296 176.117 -0.122 0.000 1.101 239 I CA -0.827 60.428 61.300 -0.076 0.000 1.031 239 I CB 2.209 40.176 38.000 -0.055 0.000 1.231 239 I HN -0.393 nan 8.210 nan 0.000 0.427 240 D N 1.823 122.157 120.400 -0.110 0.000 2.262 240 D HA 0.089 4.729 4.640 0.000 0.000 0.212 240 D C -0.480 175.399 176.300 -0.702 0.000 0.964 240 D CA 1.651 55.450 54.000 -0.335 0.000 0.875 240 D CB 0.351 41.045 40.800 -0.176 0.000 0.996 240 D HN 0.468 nan 8.370 nan 0.000 0.497 241 Y N -0.309 120.037 120.300 0.077 0.000 2.545 241 Y HA 0.483 5.034 4.550 0.001 0.000 0.348 241 Y C -0.705 175.234 175.900 0.066 0.000 1.002 241 Y CA -1.211 56.929 58.100 0.067 0.000 1.039 241 Y CB 2.193 40.694 38.460 0.067 0.000 1.271 241 Y HN -0.267 nan 8.280 nan 0.000 0.467 242 L N 2.254 123.553 121.223 0.126 0.000 2.439 242 L HA 0.531 4.872 4.340 0.000 0.000 0.270 242 L C -1.989 174.921 176.870 0.067 0.000 0.972 242 L CA -0.941 53.958 54.840 0.098 0.000 0.836 242 L CB 0.833 42.867 42.059 -0.042 0.000 1.255 242 L HN 0.504 nan 8.230 nan 0.000 0.404 243 Y N 6.341 126.693 120.300 0.087 0.000 2.480 243 Y HA 0.586 5.136 4.550 0.001 0.000 0.341 243 Y C 0.396 176.237 175.900 -0.099 0.000 1.031 243 Y CA 0.617 58.707 58.100 -0.017 0.000 1.295 243 Y CB 0.722 39.184 38.460 0.003 0.000 1.162 243 Y HN 0.634 nan 8.280 nan 0.000 0.523 244 I N 1.504 122.044 120.570 -0.050 0.000 3.176 244 I HA 0.284 4.455 4.170 0.000 0.000 0.311 244 I C -1.449 174.522 176.117 -0.244 0.000 1.373 244 I CA -1.148 60.034 61.300 -0.197 0.000 0.938 244 I CB 1.572 39.550 38.000 -0.037 0.000 1.322 244 I HN 0.311 nan 8.210 nan 0.000 0.499 245 Y N 2.571 122.880 120.300 0.014 0.000 2.397 245 Y HA 0.216 4.766 4.550 0.000 0.000 0.335 245 Y C 1.488 177.338 175.900 -0.083 0.000 1.213 245 Y CA 0.190 58.277 58.100 -0.021 0.000 1.391 245 Y CB 0.431 38.909 38.460 0.030 0.000 1.293 245 Y HN 0.455 nan 8.280 nan 0.000 0.557 246 R N 0.853 121.357 120.500 0.006 0.000 2.096 246 R HA -0.197 4.144 4.340 0.000 0.000 0.235 246 R C 2.122 178.355 176.300 -0.111 0.000 1.127 246 R CA 1.836 57.791 56.100 -0.242 0.000 0.968 246 R CB -0.283 29.851 30.300 -0.277 0.000 0.861 246 R HN 0.903 nan 8.270 nan 0.000 0.440 247 S N -0.272 115.434 115.700 0.009 0.000 2.370 247 S HA -0.116 4.354 4.470 0.000 0.000 0.226 247 S C 2.044 176.689 174.600 0.075 0.000 1.033 247 S CA 1.508 59.724 58.200 0.026 0.000 1.011 247 S CB -0.642 62.562 63.200 0.007 0.000 0.852 247 S HN 0.172 nan 8.310 nan 0.000 0.457 248 V N 2.669 122.674 119.914 0.151 0.000 2.358 248 V HA -0.081 4.039 4.120 0.000 0.000 0.246 248 V C 3.162 179.377 176.094 0.201 0.000 1.047 248 V CA 1.552 63.982 62.300 0.217 0.000 1.035 248 V CB -1.562 30.424 31.823 0.270 0.000 0.658 248 V HN 0.680 nan 8.190 nan 0.000 0.452 249 A N -0.176 122.734 122.820 0.150 0.000 1.908 249 A HA -0.257 4.063 4.320 0.000 0.000 0.218 249 A C 2.178 179.822 177.584 0.101 0.000 1.181 249 A CA 1.979 54.136 52.037 0.200 0.000 0.627 249 A CB -0.466 18.602 19.000 0.114 0.000 0.818 249 A HN 0.632 nan 8.150 nan 0.000 0.445 250 E N -0.505 119.732 120.200 0.060 0.000 2.106 250 E HA -0.223 4.127 4.350 0.000 0.000 0.192 250 E C 2.260 178.855 176.600 -0.008 0.000 0.984 250 E CA 1.305 57.742 56.400 0.062 0.000 0.806 250 E CB -0.207 29.530 29.700 0.061 0.000 0.750 250 E HN 0.751 nan 8.360 nan 0.000 0.458 251 Q N -0.219 119.567 119.800 -0.024 0.000 2.124 251 Q HA -0.125 4.216 4.340 0.000 0.000 0.202 251 Q C 1.788 177.626 176.000 -0.269 0.000 0.977 251 Q CA 1.008 56.744 55.803 -0.111 0.000 0.850 251 Q CB 0.035 28.720 28.738 -0.087 0.000 0.901 251 Q HN 0.426 nan 8.270 nan 0.000 0.429 252 H N -1.613 117.259 119.070 -0.331 0.000 2.553 252 H HA 0.142 4.699 4.556 0.000 0.000 0.265 252 H C 0.964 175.949 175.328 -0.572 0.000 0.964 252 H CA 0.754 56.437 56.048 -0.609 0.000 1.156 252 H CB 0.864 29.832 29.762 -1.323 0.000 1.411 252 H HN 0.458 nan 8.280 nan 0.000 0.558 253 G N 1.207 109.870 108.800 -0.227 0.000 2.147 253 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 253 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 253 G C -0.254 174.655 174.900 0.015 0.000 1.005 253 G CA -0.117 44.929 45.100 -0.089 0.000 0.713 253 G HN 0.111 nan 8.290 nan 0.000 0.515 254 F N 1.052 121.046 119.950 0.073 0.000 2.382 254 F HA 0.523 5.050 4.527 0.000 0.000 0.331 254 F C 1.091 176.867 175.800 -0.040 0.000 1.121 254 F CA -1.418 56.582 58.000 -0.000 0.000 1.183 254 F CB 0.602 39.610 39.000 0.014 0.000 1.207 254 F HN 0.030 nan 8.300 nan 0.000 0.555 255 E N 1.152 121.305 120.200 -0.079 0.000 2.342 255 E HA 0.290 4.640 4.350 0.000 0.000 0.257 255 E C -1.152 175.252 176.600 -0.328 0.000 1.150 255 E CA -0.160 55.987 56.400 -0.421 0.000 0.926 255 E CB 1.273 30.370 29.700 -1.004 0.000 1.074 255 E HN 0.585 nan 8.360 nan 0.000 0.449 256 Y N -3.898 116.245 120.300 -0.262 0.000 2.604 256 Y HA 0.438 4.988 4.550 0.000 0.000 0.331 256 Y C -1.260 174.773 175.900 0.222 0.000 1.158 256 Y CA -1.277 56.854 58.100 0.051 0.000 1.056 256 Y CB 0.436 38.924 38.460 0.045 0.000 1.330 256 Y HN 0.067 nan 8.280 nan 0.000 0.457 257 V N 2.911 123.086 119.914 0.435 0.000 2.383 257 V HA 0.730 4.850 4.120 0.000 0.000 0.275 257 V C 0.505 176.718 176.094 0.198 0.000 1.036 257 V CA -0.248 62.192 62.300 0.234 0.000 0.889 257 V CB 0.738 32.617 31.823 0.092 0.000 0.985 257 V HN 1.036 nan 8.190 nan 0.000 0.459 258 A N 6.566 129.495 122.820 0.182 0.000 2.401 258 A HA 0.692 5.012 4.320 0.000 0.000 0.259 258 A C -0.332 177.264 177.584 0.020 0.000 1.103 258 A CA -0.243 51.887 52.037 0.156 0.000 0.789 258 A CB 0.137 19.232 19.000 0.158 0.000 1.035 258 A HN 0.808 nan 8.150 nan 0.000 0.491 259 L N 2.693 123.880 121.223 -0.060 0.000 2.352 259 L HA 0.419 4.759 4.340 0.000 0.000 0.269 259 L C -2.211 174.591 176.870 -0.113 0.000 1.034 259 L CA -2.283 52.481 54.840 -0.127 0.000 0.806 259 L CB 1.460 43.367 42.059 -0.254 0.000 1.244 259 L HN 0.417 nan 8.230 nan 0.000 0.447 260 P HA 0.021 nan 4.420 nan 0.000 0.264 260 P C -1.984 175.110 177.300 -0.344 0.000 1.193 260 P CA -0.888 61.992 63.100 -0.366 0.000 0.763 260 P CB 0.124 31.231 31.700 -0.989 0.000 0.810 261 P HA -0.208 nan 4.420 nan 0.000 0.221 261 P C 0.922 177.892 177.300 -0.551 0.000 1.145 261 P CA 1.364 64.277 63.100 -0.312 0.000 0.795 261 P CB -0.203 31.355 31.700 -0.236 0.000 0.775 262 A N 0.145 122.483 122.820 -0.803 0.000 2.121 262 A HA -0.064 4.257 4.320 0.000 0.000 0.218 262 A C 2.052 179.602 177.584 -0.057 0.000 1.154 262 A CA 1.325 52.980 52.037 -0.637 0.000 0.679 262 A CB -1.154 17.642 19.000 -0.340 0.000 0.795 262 A HN 0.441 nan 8.150 nan 0.000 0.458 263 I N -4.255 116.264 120.570 -0.085 0.000 4.439 263 I HA 0.197 4.367 4.170 0.000 0.000 0.331 263 I C 0.829 176.912 176.117 -0.057 0.000 1.345 263 I CA 0.626 61.940 61.300 0.022 0.000 1.193 263 I CB 0.398 38.377 38.000 -0.033 0.000 1.221 263 I HN 0.079 nan 8.210 nan 0.000 0.429 264 D N 2.406 122.746 120.400 -0.100 0.000 2.340 264 D HA -0.016 4.624 4.640 0.000 0.000 0.220 264 D C 1.226 177.371 176.300 -0.258 0.000 1.039 264 D CA 0.022 53.928 54.000 -0.156 0.000 0.866 264 D CB -0.215 40.515 40.800 -0.117 0.000 0.913 264 D HN 0.525 nan 8.370 nan 0.000 0.523 265 L N 0.047 120.887 121.223 -0.639 0.000 4.179 265 L HA -0.300 4.040 4.340 0.000 0.000 0.418 265 L C 1.458 178.129 176.870 -0.331 0.000 1.168 265 L CA 0.685 54.932 54.840 -0.988 0.000 0.972 265 L CB -2.653 39.083 42.059 -0.539 0.000 2.005 265 L HN 0.295 nan 8.230 nan 0.000 0.935 266 S N -3.258 112.408 115.700 -0.057 0.000 2.470 266 S HA 0.141 4.612 4.470 0.000 0.000 0.222 266 S C 0.763 175.475 174.600 0.187 0.000 1.024 266 S CA 0.469 58.714 58.200 0.074 0.000 0.931 266 S CB 0.482 63.718 63.200 0.061 0.000 0.791 266 S HN 0.355 nan 8.310 nan 0.000 0.513 267 S N 2.187 118.107 115.700 0.367 0.000 2.482 267 S HA 0.517 4.987 4.470 0.000 0.000 0.303 267 S C 0.752 175.554 174.600 0.335 0.000 1.091 267 S CA -0.820 57.580 58.200 0.334 0.000 1.057 267 S CB 1.699 65.113 63.200 0.357 0.000 1.031 267 S HN 0.350 nan 8.310 nan 0.000 0.485 268 L N 1.428 122.765 121.223 0.189 0.000 2.191 268 L HA 0.052 4.392 4.340 0.000 0.000 0.212 268 L C 1.995 178.881 176.870 0.027 0.000 1.103 268 L CA 1.554 56.465 54.840 0.118 0.000 0.769 268 L CB -0.956 41.145 42.059 0.070 0.000 0.908 268 L HN 0.818 nan 8.230 nan 0.000 0.438 269 E N -0.232 119.967 120.200 -0.002 0.000 2.160 269 E HA -0.242 4.109 4.350 0.000 0.000 0.195 269 E C 1.020 177.375 176.600 -0.408 0.000 0.991 269 E CA 1.367 57.651 56.400 -0.194 0.000 0.810 269 E CB -0.136 29.426 29.700 -0.230 0.000 0.742 269 E HN 0.723 nan 8.360 nan 0.000 0.466 270 Y N -0.886 119.261 120.300 -0.256 0.000 2.625 270 Y HA 0.362 4.912 4.550 0.000 0.000 0.285 270 Y C 1.565 176.951 175.900 -0.855 0.000 1.168 270 Y CA 0.086 57.856 58.100 -0.550 0.000 1.250 270 Y CB 0.318 38.365 38.460 -0.688 0.000 1.130 270 Y HN 0.112 nan 8.280 nan 0.000 0.526 271 A N 0.068 122.696 122.820 -0.320 0.000 1.948 271 A HA -0.229 4.091 4.320 0.000 0.000 0.220 271 A C 1.943 179.477 177.584 -0.085 0.000 1.177 271 A CA 2.257 54.230 52.037 -0.107 0.000 0.636 271 A CB -0.338 18.683 19.000 0.036 0.000 0.815 271 A HN 0.360 nan 8.150 nan 0.000 0.449 272 D N -0.604 119.730 120.400 -0.110 0.000 2.144 272 D HA -0.141 4.499 4.640 0.000 0.000 0.199 272 D C 1.777 178.054 176.300 -0.039 0.000 0.984 272 D CA 1.546 55.513 54.000 -0.055 0.000 0.834 272 D CB -0.375 40.389 40.800 -0.060 0.000 0.955 272 D HN 0.537 nan 8.370 nan 0.000 0.465 273 N N -0.294 118.355 118.700 -0.084 0.000 2.171 273 N HA -0.155 4.585 4.740 0.000 0.000 0.184 273 N C 1.621 177.178 175.510 0.078 0.000 1.021 273 N CA 0.831 53.875 53.050 -0.011 0.000 0.854 273 N CB -0.178 38.318 38.487 0.015 0.000 0.994 273 N HN 0.069 nan 8.380 nan 0.000 0.426 274 Y N 0.880 121.223 120.300 0.071 0.000 2.207 274 Y HA -0.103 4.448 4.550 0.000 0.000 0.287 274 Y C 2.613 178.522 175.900 0.015 0.000 1.156 274 Y CA 1.090 59.214 58.100 0.040 0.000 1.182 274 Y CB -1.363 37.129 38.460 0.053 0.000 0.979 274 Y HN 0.159 nan 8.280 nan 0.000 0.521 275 S N -0.168 115.628 115.700 0.161 0.000 2.595 275 S HA -0.099 4.371 4.470 0.000 0.000 0.235 275 S C 1.390 176.012 174.600 0.036 0.000 0.974 275 S CA 0.453 58.700 58.200 0.078 0.000 0.942 275 S CB -0.465 62.768 63.200 0.054 0.000 0.766 275 S HN 0.448 nan 8.310 nan 0.000 0.536 276 K N 0.589 121.015 120.400 0.043 0.000 2.525 276 K HA 0.263 4.583 4.320 0.000 0.000 0.192 276 K C 0.049 176.640 176.600 -0.015 0.000 1.029 276 K CA 0.137 56.432 56.287 0.013 0.000 1.029 276 K CB 0.237 32.750 32.500 0.022 0.000 0.814 276 K HN 0.353 nan 8.250 nan 0.000 0.503 277 V N 0.785 120.687 119.914 -0.020 0.000 2.841 277 V HA 0.271 4.391 4.120 0.000 0.000 0.310 277 V C -1.786 174.255 176.094 -0.088 0.000 1.090 277 V CA -0.653 61.603 62.300 -0.072 0.000 0.930 277 V CB 2.060 33.829 31.823 -0.090 0.000 1.014 277 V HN 0.083 nan 8.190 nan 0.000 0.425 278 Q N 3.489 123.209 119.800 -0.133 0.000 2.456 278 Q HA 0.761 5.101 4.340 0.000 0.000 0.283 278 Q C -1.834 174.039 176.000 -0.211 0.000 1.084 278 Q CA -0.846 54.860 55.803 -0.162 0.000 0.801 278 Q CB 3.036 31.683 28.738 -0.150 0.000 1.434 278 Q HN 0.597 nan 8.270 nan 0.000 0.419 279 V N 1.058 120.826 119.914 -0.243 0.000 2.531 279 V HA 0.297 4.417 4.120 0.000 0.000 0.301 279 V C -0.780 175.159 176.094 -0.259 0.000 1.034 279 V CA -0.673 61.480 62.300 -0.247 0.000 0.865 279 V CB 1.790 33.484 31.823 -0.214 0.000 0.995 279 V HN 0.713 nan 8.190 nan 0.000 0.424 280 E N 5.291 125.345 120.200 -0.244 0.000 2.081 280 E HA 0.498 4.849 4.350 0.000 0.000 0.276 280 E C -0.456 176.084 176.600 -0.099 0.000 0.950 280 E CA -0.549 55.741 56.400 -0.183 0.000 0.776 280 E CB 0.998 30.575 29.700 -0.206 0.000 1.094 280 E HN 0.645 nan 8.360 nan 0.000 0.402 281 M N 3.103 122.651 119.600 -0.087 0.000 2.157 281 M HA 0.010 4.490 4.480 0.000 0.000 0.304 281 M C 1.469 177.766 176.300 -0.005 0.000 1.171 281 M CA -0.167 55.112 55.300 -0.036 0.000 1.157 281 M CB 0.932 33.508 32.600 -0.040 0.000 1.403 281 M HN 0.455 nan 8.290 nan 0.000 0.473 282 V N 1.863 121.785 119.914 0.013 0.000 2.469 282 V HA -0.267 3.854 4.120 0.000 0.000 0.251 282 V C 1.813 177.914 176.094 0.011 0.000 1.064 282 V CA 2.562 64.874 62.300 0.020 0.000 1.066 282 V CB -0.739 31.096 31.823 0.021 0.000 0.667 282 V HN 1.021 nan 8.190 nan 0.000 0.461 283 N N 0.183 118.883 118.700 -0.000 0.000 2.515 283 N HA 0.184 4.924 4.740 0.000 0.000 0.191 283 N C 1.294 176.799 175.510 -0.008 0.000 1.182 283 N CA 1.127 54.175 53.050 -0.004 0.000 0.879 283 N CB 0.133 38.615 38.487 -0.009 0.000 0.984 283 N HN 0.670 nan 8.380 nan 0.000 0.453 284 G N -0.887 107.908 108.800 -0.010 0.000 2.217 284 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 284 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 284 G C -0.320 174.557 174.900 -0.038 0.000 0.990 284 G CA 0.005 45.096 45.100 -0.014 0.000 0.627 284 G HN 0.385 nan 8.290 nan 0.000 0.522 285 E N 0.498 120.667 120.200 -0.052 0.000 2.376 285 E HA 0.420 4.770 4.350 0.000 0.000 0.266 285 E C 0.159 176.685 176.600 -0.122 0.000 1.009 285 E CA 0.026 56.378 56.400 -0.080 0.000 0.902 285 E CB 1.733 31.384 29.700 -0.081 0.000 0.972 285 E HN 0.260 nan 8.360 nan 0.000 0.439 286 V N 3.985 123.817 119.914 -0.136 0.000 2.384 286 V HA 0.248 4.369 4.120 0.000 0.000 0.287 286 V C 0.122 176.079 176.094 -0.228 0.000 1.020 286 V CA -0.836 61.357 62.300 -0.178 0.000 0.850 286 V CB 1.627 33.368 31.823 -0.138 0.000 0.987 286 V HN 0.454 nan 8.190 nan 0.000 0.436 287 V N 2.025 121.738 119.914 -0.335 0.000 2.630 287 V HA 0.796 4.916 4.120 0.000 0.000 0.305 287 V C -0.032 175.882 176.094 -0.300 0.000 1.046 287 V CA -0.273 61.786 62.300 -0.402 0.000 0.934 287 V CB 1.729 33.068 31.823 -0.807 0.000 1.003 287 V HN 0.752 nan 8.190 nan 0.000 0.451 288 T N 2.834 117.266 114.554 -0.203 0.000 2.855 288 T HA 0.643 4.993 4.350 0.000 0.000 0.281 288 T C 0.535 175.201 174.700 -0.057 0.000 1.007 288 T CA 0.142 62.173 62.100 -0.114 0.000 1.009 288 T CB 1.488 70.316 68.868 -0.067 0.000 0.983 288 T HN 1.333 nan 8.240 nan 0.000 0.455 289 G N 2.055 110.844 108.800 -0.018 0.000 2.305 289 G HA2 0.431 4.391 3.960 0.000 0.000 0.243 289 G HA3 0.431 4.391 3.960 0.000 0.000 0.243 289 G C -0.030 174.933 174.900 0.106 0.000 1.288 289 G CA -0.173 44.947 45.100 0.032 0.000 0.901 289 G HN 0.943 nan 8.290 nan 0.000 0.516 290 S N 2.176 117.925 115.700 0.082 0.000 2.587 290 S HA 0.662 5.132 4.470 0.000 0.000 0.269 290 S C -3.358 171.315 174.600 0.120 0.000 1.154 290 S CA -1.387 56.923 58.200 0.184 0.000 0.824 290 S CB 2.044 65.325 63.200 0.136 0.000 1.118 290 S HN 0.335 nan 8.310 nan 0.000 0.462 291 P HA 0.275 nan 4.420 nan 0.000 0.265 291 P C -0.684 176.682 177.300 0.110 0.000 1.193 291 P CA -0.057 63.161 63.100 0.198 0.000 0.765 291 P CB 0.068 31.930 31.700 0.271 0.000 0.823 292 I N 3.315 123.916 120.570 0.052 0.000 2.578 292 I HA 0.039 4.209 4.170 0.000 0.000 0.286 292 I C 0.007 176.187 176.117 0.104 0.000 1.126 292 I CA 0.473 61.814 61.300 0.067 0.000 1.380 292 I CB 0.077 38.127 38.000 0.082 0.000 1.408 292 I HN 0.004 nan 8.210 nan 0.000 0.532 293 V N 7.581 127.576 119.914 0.136 0.000 2.525 293 V HA 0.303 4.423 4.120 0.000 0.000 0.299 293 V C -0.593 175.571 176.094 0.116 0.000 1.034 293 V CA -0.764 61.615 62.300 0.132 0.000 0.863 293 V CB 1.554 33.450 31.823 0.122 0.000 0.999 293 V HN 0.317 nan 8.190 nan 0.000 0.423 294 Y N 2.382 122.470 120.300 -0.354 0.000 2.299 294 Y HA 0.695 5.245 4.550 0.001 0.000 0.326 294 Y C 0.896 176.553 175.900 -0.405 0.000 1.164 294 Y CA -0.275 57.521 58.100 -0.507 0.000 1.234 294 Y CB 1.694 39.534 38.460 -1.032 0.000 1.219 294 Y HN 0.710 nan 8.280 nan 0.000 0.497 295 G N 1.162 110.024 108.800 0.104 0.000 2.519 295 G HA2 0.581 4.541 3.960 0.000 0.000 0.307 295 G HA3 0.581 4.541 3.960 0.000 0.000 0.307 295 G C -1.898 173.338 174.900 0.561 0.000 1.266 295 G CA -0.759 44.569 45.100 0.380 0.000 0.970 295 G HN 0.596 nan 8.290 nan 0.000 0.481 296 V N 0.089 120.354 119.914 0.585 0.000 2.876 296 V HA 0.928 5.048 4.120 0.000 0.000 0.312 296 V C -0.450 175.698 176.094 0.090 0.000 1.085 296 V CA -0.132 62.383 62.300 0.358 0.000 0.945 296 V CB 2.253 34.240 31.823 0.274 0.000 1.017 296 V HN 1.100 nan 8.190 nan 0.000 0.428 297 T N 5.140 119.619 114.554 -0.124 0.000 2.816 297 T HA 0.610 4.960 4.350 0.000 0.000 0.299 297 T C -1.594 172.878 174.700 -0.380 0.000 1.230 297 T CA -0.449 61.260 62.100 -0.652 0.000 1.007 297 T CB 1.464 69.933 68.868 -0.666 0.000 1.289 297 T HN 0.581 nan 8.240 nan 0.000 0.508 298 I N 3.498 123.791 120.570 -0.461 0.000 2.390 298 I HA 0.343 4.514 4.170 0.000 0.000 0.283 298 I C -2.305 173.750 176.117 -0.103 0.000 1.016 298 I CA -2.335 58.921 61.300 -0.073 0.000 1.151 298 I CB 1.996 40.135 38.000 0.232 0.000 1.293 298 I HN 0.445 nan 8.210 nan 0.000 0.458 299 P HA -0.030 nan 4.420 nan 0.000 0.265 299 P C 0.296 177.609 177.300 0.022 0.000 1.187 299 P CA 0.101 63.182 63.100 -0.032 0.000 0.766 299 P CB 0.331 32.013 31.700 -0.030 0.000 0.820 300 N N 1.817 120.544 118.700 0.045 0.000 2.515 300 N HA -0.096 4.645 4.740 0.000 0.000 0.191 300 N C 0.275 175.808 175.510 0.038 0.000 1.182 300 N CA 0.096 53.178 53.050 0.054 0.000 0.879 300 N CB -0.571 37.943 38.487 0.045 0.000 0.984 300 N HN 0.544 nan 8.380 nan 0.000 0.453 301 N N -0.462 118.268 118.700 0.049 0.000 2.238 301 N HA 0.209 4.949 4.740 0.000 0.000 0.235 301 N C -0.179 175.344 175.510 0.022 0.000 1.209 301 N CA -0.697 52.380 53.050 0.044 0.000 0.879 301 N CB 0.664 39.203 38.487 0.086 0.000 1.136 301 N HN 0.067 nan 8.380 nan 0.000 0.517 302 A N 1.131 123.955 122.820 0.007 0.000 2.483 302 A HA 0.053 4.374 4.320 0.000 0.000 0.238 302 A C 0.926 178.503 177.584 -0.013 0.000 1.070 302 A CA -0.070 51.952 52.037 -0.026 0.000 0.770 302 A CB 0.317 19.303 19.000 -0.024 0.000 1.008 302 A HN 0.478 nan 8.150 nan 0.000 0.497 303 E N 0.458 120.641 120.200 -0.029 0.000 2.340 303 E HA -0.030 4.320 4.350 0.000 0.000 0.194 303 E C -0.019 176.578 176.600 -0.006 0.000 0.996 303 E CA 0.211 56.603 56.400 -0.013 0.000 0.869 303 E CB 0.244 29.934 29.700 -0.017 0.000 0.835 303 E HN 0.606 nan 8.360 nan 0.000 0.493 304 N N 0.618 119.309 118.700 -0.015 0.000 2.723 304 N HA 0.029 4.769 4.740 0.000 0.000 0.290 304 N C 0.563 176.078 175.510 0.009 0.000 1.882 304 N CA 0.033 53.083 53.050 -0.000 0.000 0.851 304 N CB 0.688 39.170 38.487 -0.009 0.000 1.234 304 N HN -0.023 nan 8.380 nan 0.000 0.491 305 S N 0.110 115.826 115.700 0.026 0.000 2.383 305 S HA -0.140 4.330 4.470 0.000 0.000 0.229 305 S C 1.353 175.992 174.600 0.066 0.000 1.030 305 S CA 0.958 59.189 58.200 0.052 0.000 1.002 305 S CB -0.103 63.136 63.200 0.066 0.000 0.829 305 S HN 0.478 nan 8.310 nan 0.000 0.467 306 E N 0.944 121.179 120.200 0.059 0.000 2.051 306 E HA -0.076 4.274 4.350 0.000 0.000 0.192 306 E C 2.060 178.713 176.600 0.089 0.000 0.991 306 E CA 1.170 57.611 56.400 0.069 0.000 0.799 306 E CB -0.344 29.392 29.700 0.060 0.000 0.748 306 E HN 0.371 nan 8.360 nan 0.000 0.449 307 L N 0.951 122.224 121.223 0.083 0.000 2.093 307 L HA -0.088 4.252 4.340 0.000 0.000 0.208 307 L C 2.226 179.150 176.870 0.090 0.000 1.085 307 L CA 1.591 56.501 54.840 0.117 0.000 0.755 307 L CB -0.524 41.593 42.059 0.096 0.000 0.904 307 L HN 0.051 nan 8.230 nan 0.000 0.435 308 A N -1.741 121.101 122.820 0.038 0.000 1.902 308 A HA -0.225 4.095 4.320 0.000 0.000 0.217 308 A C 2.286 179.941 177.584 0.118 0.000 1.181 308 A CA 2.301 54.354 52.037 0.027 0.000 0.623 308 A CB -1.134 17.882 19.000 0.026 0.000 0.818 308 A HN 0.460 nan 8.150 nan 0.000 0.443 309 T N 0.008 114.637 114.554 0.126 0.000 2.759 309 T HA -0.155 4.195 4.350 0.000 0.000 0.269 309 T C 1.728 176.506 174.700 0.131 0.000 1.042 309 T CA 1.725 63.902 62.100 0.129 0.000 1.140 309 T CB -0.266 68.658 68.868 0.093 0.000 0.864 309 T HN 0.665 nan 8.240 nan 0.000 0.455 310 E N -0.164 120.139 120.200 0.171 0.000 2.150 310 E HA -0.053 4.297 4.350 0.000 0.000 0.193 310 E C 1.822 178.578 176.600 0.260 0.000 0.985 310 E CA 0.697 57.246 56.400 0.248 0.000 0.814 310 E CB -0.191 29.718 29.700 0.349 0.000 0.752 310 E HN 0.507 nan 8.360 nan 0.000 0.466 311 F N 0.962 120.855 119.950 -0.095 0.000 2.128 311 F HA -0.174 4.353 4.527 0.000 0.000 0.295 311 F C 2.086 177.764 175.800 -0.203 0.000 1.100 311 F CA 0.948 58.693 58.000 -0.425 0.000 1.260 311 F CB -0.026 38.511 39.000 -0.773 0.000 1.009 311 F HN -0.219 nan 8.300 nan 0.000 0.476 312 V N 0.503 120.454 119.914 0.061 0.000 2.515 312 V HA -0.268 3.853 4.120 0.000 0.000 0.250 312 V C 2.672 178.741 176.094 -0.043 0.000 1.058 312 V CA 1.567 63.884 62.300 0.028 0.000 1.064 312 V CB -1.493 30.454 31.823 0.206 0.000 0.675 312 V HN 0.477 nan 8.190 nan 0.000 0.461 313 A N -0.084 122.733 122.820 -0.004 0.000 1.933 313 A HA -0.175 4.145 4.320 0.000 0.000 0.218 313 A C 2.154 179.709 177.584 -0.048 0.000 1.175 313 A CA 1.964 53.999 52.037 -0.003 0.000 0.628 313 A CB -0.485 18.537 19.000 0.037 0.000 0.814 313 A HN 0.461 nan 8.150 nan 0.000 0.444 314 L N -0.527 120.636 121.223 -0.100 0.000 2.056 314 L HA -0.042 4.298 4.340 0.000 0.000 0.207 314 L C 2.264 178.989 176.870 -0.242 0.000 1.078 314 L CA 1.730 56.482 54.840 -0.146 0.000 0.749 314 L CB -0.395 41.578 42.059 -0.143 0.000 0.901 314 L HN 0.462 nan 8.230 nan 0.000 0.433 315 L N -1.237 119.758 121.223 -0.379 0.000 2.017 315 L HA -0.225 4.115 4.340 0.000 0.000 0.208 315 L C 2.292 179.127 176.870 -0.058 0.000 1.073 315 L CA 1.650 56.296 54.840 -0.322 0.000 0.745 315 L CB -0.156 41.636 42.059 -0.445 0.000 0.894 315 L HN 0.313 nan 8.230 nan 0.000 0.432 316 L N -0.437 120.760 121.223 -0.044 0.000 2.240 316 L HA 0.069 4.409 4.340 0.000 0.000 0.211 316 L C 1.670 178.567 176.870 0.044 0.000 1.106 316 L CA 0.265 55.132 54.840 0.046 0.000 0.793 316 L CB -1.033 41.056 42.059 0.049 0.000 0.927 316 L HN 0.312 nan 8.230 nan 0.000 0.446 317 G N -0.352 108.449 108.800 0.001 0.000 2.683 317 G HA2 -0.019 3.941 3.960 0.000 0.000 0.260 317 G HA3 -0.019 3.941 3.960 0.000 0.000 0.260 317 G C 0.615 175.519 174.900 0.007 0.000 1.238 317 G CA -0.335 44.766 45.100 0.001 0.000 0.934 317 G HN 0.203 nan 8.290 nan 0.000 0.534 318 E N -0.972 119.229 120.200 0.002 0.000 2.160 318 E HA -0.143 4.207 4.350 0.000 0.000 0.195 318 E C 2.646 179.236 176.600 -0.017 0.000 0.991 318 E CA 1.680 58.081 56.400 0.002 0.000 0.810 318 E CB -0.109 29.589 29.700 -0.003 0.000 0.742 318 E HN 0.449 nan 8.360 nan 0.000 0.466 319 T N -0.045 114.484 114.554 -0.041 0.000 2.812 319 T HA -0.085 4.265 4.350 0.000 0.000 0.264 319 T C 1.878 176.505 174.700 -0.122 0.000 1.042 319 T CA 1.137 63.193 62.100 -0.073 0.000 1.140 319 T CB -0.395 68.427 68.868 -0.077 0.000 0.870 319 T HN 0.368 nan 8.240 nan 0.000 0.445 320 G N 0.979 109.698 108.800 -0.134 0.000 2.404 320 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 320 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 320 G C 1.494 176.347 174.900 -0.078 0.000 1.174 320 G CA 0.506 45.474 45.100 -0.220 0.000 0.780 320 G HN 0.463 nan 8.290 nan 0.000 0.537 321 Q N -0.371 119.485 119.800 0.094 0.000 2.077 321 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 321 Q C 2.566 178.634 176.000 0.112 0.000 0.989 321 Q CA 1.745 57.662 55.803 0.191 0.000 0.853 321 Q CB -0.229 28.579 28.738 0.117 0.000 0.907 321 Q HN 0.668 nan 8.270 nan 0.000 0.418 322 Q N 0.566 120.376 119.800 0.017 0.000 2.124 322 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 322 Q C 2.006 177.980 176.000 -0.044 0.000 0.977 322 Q CA 1.070 56.869 55.803 -0.007 0.000 0.850 322 Q CB -0.016 28.706 28.738 -0.027 0.000 0.901 322 Q HN 0.427 nan 8.270 nan 0.000 0.429 323 I N -0.046 120.438 120.570 -0.144 0.000 2.179 323 I HA -0.274 3.896 4.170 0.000 0.000 0.242 323 I C 1.844 177.851 176.117 -0.183 0.000 1.088 323 I CA 1.228 62.390 61.300 -0.229 0.000 1.357 323 I CB -0.300 37.448 38.000 -0.419 0.000 1.051 323 I HN 0.234 nan 8.210 nan 0.000 0.409 324 F N 0.139 120.092 119.950 0.005 0.000 2.102 324 F HA -0.252 4.276 4.527 0.001 0.000 0.298 324 F C 2.436 178.227 175.800 -0.014 0.000 1.105 324 F CA 1.022 59.027 58.000 0.008 0.000 1.239 324 F CB -0.352 38.671 39.000 0.039 0.000 0.991 324 F HN 0.004 nan 8.300 nan 0.000 0.474 325 I N 1.127 121.801 120.570 0.172 0.000 2.286 325 I HA -0.263 3.907 4.170 0.000 0.000 0.248 325 I C 2.426 178.575 176.117 0.053 0.000 1.115 325 I CA 1.631 62.986 61.300 0.091 0.000 1.392 325 I CB -0.656 37.386 38.000 0.069 0.000 1.065 325 I HN 0.300 nan 8.210 nan 0.000 0.418 326 E N -1.006 119.213 120.200 0.031 0.000 2.347 326 E HA -0.158 4.192 4.350 0.000 0.000 0.196 326 E C 1.078 177.684 176.600 0.011 0.000 1.008 326 E CA 0.877 57.283 56.400 0.010 0.000 0.852 326 E CB -0.462 29.230 29.700 -0.013 0.000 0.783 326 E HN 0.483 nan 8.360 nan 0.000 0.505 327 N N 0.385 119.102 118.700 0.028 0.000 2.251 327 N HA 0.077 4.817 4.740 0.000 0.000 0.217 327 N C 0.427 175.961 175.510 0.041 0.000 1.124 327 N CA 0.709 53.778 53.050 0.031 0.000 0.843 327 N CB 1.297 39.809 38.487 0.042 0.000 1.024 327 N HN 0.428 nan 8.380 nan 0.000 0.501 328 G N 1.079 109.902 108.800 0.038 0.000 2.136 328 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 328 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 328 G C -0.099 174.801 174.900 0.000 0.000 0.989 328 G CA -0.188 44.926 45.100 0.023 0.000 0.682 328 G HN 0.376 nan 8.290 nan 0.000 0.522 329 Q N 0.827 120.631 119.800 0.007 0.000 2.341 329 Q HA 0.379 4.719 4.340 0.000 0.000 0.268 329 Q C -2.388 173.582 176.000 -0.049 0.000 1.013 329 Q CA -1.871 53.886 55.803 -0.077 0.000 0.798 329 Q CB 2.782 31.411 28.738 -0.181 0.000 1.253 329 Q HN 0.312 nan 8.270 nan 0.000 0.457 330 P HA 0.184 nan 4.420 nan 0.000 0.274 330 P C -2.581 174.680 177.300 -0.064 0.000 1.237 330 P CA -1.293 61.788 63.100 -0.032 0.000 0.793 330 P CB 0.569 32.259 31.700 -0.017 0.000 0.977 331 P HA 0.135 nan 4.420 nan 0.000 0.279 331 P C -1.132 176.145 177.300 -0.038 0.000 1.282 331 P CA -1.113 61.972 63.100 -0.025 0.000 0.788 331 P CB 1.003 32.718 31.700 0.025 0.000 1.139 332 I N 0.000 120.551 120.570 -0.031 0.000 2.984 332 I HA 0.000 4.170 4.170 0.000 0.000 0.288 332 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 332 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494