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 5pgm_1_F DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.071 0.000 1.155 1 P CA 0.000 63.129 63.100 0.048 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 1.563 122.004 120.400 0.068 0.000 2.376 2 K HA 0.641 4.961 4.320 0.001 0.000 0.257 2 K C -1.354 175.293 176.600 0.079 0.000 0.939 2 K CA -0.779 55.552 56.287 0.074 0.000 0.809 2 K CB 1.608 34.143 32.500 0.059 0.000 1.121 2 K HN 0.456 nan 8.250 nan 0.000 0.425 3 L N 4.851 126.137 121.223 0.105 0.000 2.346 3 L HA 0.524 4.864 4.340 0.001 0.000 0.276 3 L C -1.545 175.381 176.870 0.093 0.000 1.006 3 L CA -0.582 54.331 54.840 0.122 0.000 0.817 3 L CB 1.991 44.150 42.059 0.167 0.000 1.272 3 L HN 0.368 nan 8.230 nan 0.000 0.421 4 V N 5.135 125.089 119.914 0.066 0.000 2.444 4 V HA 0.507 4.628 4.120 0.001 0.000 0.294 4 V C -0.220 175.900 176.094 0.043 0.000 1.022 4 V CA -0.719 61.592 62.300 0.019 0.000 0.850 4 V CB 1.226 33.039 31.823 -0.017 0.000 0.992 4 V HN 0.616 nan 8.190 nan 0.000 0.426 5 L N 4.576 125.822 121.223 0.037 0.000 2.322 5 L HA 0.796 5.137 4.340 0.001 0.000 0.279 5 L C -0.704 176.179 176.870 0.021 0.000 1.036 5 L CA -0.853 54.011 54.840 0.041 0.000 0.807 5 L CB 1.988 44.085 42.059 0.063 0.000 1.226 5 L HN 0.416 nan 8.230 nan 0.000 0.433 6 V N 3.060 122.988 119.914 0.022 0.000 2.488 6 V HA 0.357 4.477 4.120 0.001 0.000 0.293 6 V C -0.160 175.935 176.094 0.001 0.000 1.027 6 V CA -0.589 61.722 62.300 0.020 0.000 0.862 6 V CB 1.858 33.691 31.823 0.017 0.000 1.008 6 V HN 0.711 nan 8.190 nan 0.000 0.428 7 R N 3.256 123.753 120.500 -0.005 0.000 2.265 7 R HA 0.411 4.751 4.340 0.001 0.000 0.314 7 R C 0.153 176.401 176.300 -0.088 0.000 1.053 7 R CA -0.563 55.489 56.100 -0.080 0.000 0.931 7 R CB 0.642 30.901 30.300 -0.068 0.000 1.024 7 R HN 0.974 nan 8.270 nan 0.000 0.457 8 H N 1.544 120.586 119.070 -0.047 0.000 2.771 8 H HA 0.307 4.863 4.556 0.001 0.000 0.364 8 H C 0.607 175.943 175.328 0.014 0.000 1.133 8 H CA -0.128 55.903 56.048 -0.029 0.000 1.423 8 H CB 0.515 30.242 29.762 -0.059 0.000 1.425 8 H HN 0.707 nan 8.280 nan 0.000 0.606 9 G N 0.824 109.729 108.800 0.174 0.000 2.570 9 G HA2 0.194 4.155 3.960 0.001 0.000 0.276 9 G HA3 0.194 4.155 3.960 0.001 0.000 0.276 9 G C -0.576 174.461 174.900 0.228 0.000 1.346 9 G CA -0.656 44.521 45.100 0.128 0.000 1.034 9 G HN 1.005 nan 8.290 nan 0.000 0.512 10 Q N -1.032 118.859 119.800 0.152 0.000 2.421 10 Q HA 0.407 4.748 4.340 0.001 0.000 0.255 10 Q C 0.217 176.314 176.000 0.162 0.000 1.013 10 Q CA -0.172 55.734 55.803 0.171 0.000 0.895 10 Q CB 0.753 29.560 28.738 0.114 0.000 1.271 10 Q HN 0.501 nan 8.270 nan 0.000 0.460 11 S N 0.815 116.617 115.700 0.170 0.000 2.738 11 S HA 0.166 4.636 4.470 0.001 0.000 0.284 11 S C 0.587 175.268 174.600 0.134 0.000 1.146 11 S CA -0.658 57.611 58.200 0.116 0.000 0.997 11 S CB 1.208 64.466 63.200 0.098 0.000 1.081 11 S HN 0.775 nan 8.310 nan 0.000 0.553 12 E N -0.513 119.765 120.200 0.129 0.000 2.204 12 E HA -0.103 4.248 4.350 0.001 0.000 0.194 12 E C 0.911 177.695 176.600 0.306 0.000 0.989 12 E CA 1.042 57.548 56.400 0.178 0.000 0.824 12 E CB -0.116 29.682 29.700 0.163 0.000 0.756 12 E HN 0.734 nan 8.360 nan 0.000 0.477 13 W N 1.280 122.584 121.300 0.008 0.000 2.523 13 W HA 0.031 4.692 4.660 0.001 0.000 0.278 13 W C 2.078 178.583 176.519 -0.024 0.000 1.236 13 W CA -0.025 57.310 57.345 -0.016 0.000 1.306 13 W CB -0.719 28.731 29.460 -0.016 0.000 1.101 13 W HN 0.070 nan 8.180 nan 0.000 0.577 14 N N 1.064 119.898 118.700 0.223 0.000 2.120 14 N HA -0.188 4.552 4.740 0.001 0.000 0.188 14 N C 1.441 176.987 175.510 0.061 0.000 1.024 14 N CA 1.553 54.678 53.050 0.125 0.000 0.852 14 N CB -0.214 38.359 38.487 0.143 0.000 1.003 14 N HN 0.266 nan 8.380 nan 0.000 0.424 15 E N 0.193 120.438 120.200 0.076 0.000 2.118 15 E HA -0.134 4.217 4.350 0.001 0.000 0.195 15 E C 1.059 177.659 176.600 0.001 0.000 0.992 15 E CA 1.056 57.481 56.400 0.041 0.000 0.804 15 E CB 0.072 29.805 29.700 0.056 0.000 0.741 15 E HN 0.397 nan 8.360 nan 0.000 0.458 16 K N 0.320 120.710 120.400 -0.016 0.000 2.437 16 K HA 0.086 4.407 4.320 0.001 0.000 0.198 16 K C -0.000 176.508 176.600 -0.154 0.000 1.024 16 K CA -0.093 56.143 56.287 -0.085 0.000 1.148 16 K CB 0.065 32.490 32.500 -0.126 0.000 0.860 16 K HN 0.117 nan 8.250 nan 0.000 0.515 17 N N 1.396 120.013 118.700 -0.138 0.000 2.738 17 N HA -0.178 4.563 4.740 0.001 0.000 0.249 17 N C -1.250 174.050 175.510 -0.350 0.000 1.047 17 N CA 0.135 53.060 53.050 -0.208 0.000 0.707 17 N CB -0.668 37.710 38.487 -0.182 0.000 0.937 17 N HN 0.180 nan 8.380 nan 0.000 0.545 18 L N 1.068 122.075 121.223 -0.360 0.000 2.346 18 L HA 0.516 4.856 4.340 0.001 0.000 0.276 18 L C 0.115 176.807 176.870 -0.297 0.000 1.006 18 L CA -0.848 53.689 54.840 -0.505 0.000 0.817 18 L CB 0.982 42.497 42.059 -0.906 0.000 1.272 18 L HN -0.106 nan 8.230 nan 0.000 0.421 19 F N 1.313 121.141 119.950 -0.203 0.000 2.504 19 F HA 0.105 4.632 4.527 0.000 0.000 0.369 19 F C 1.463 177.312 175.800 0.081 0.000 1.082 19 F CA 0.103 57.971 58.000 -0.220 0.000 1.216 19 F CB 0.818 39.516 39.000 -0.504 0.000 1.108 19 F HN 0.514 nan 8.300 nan 0.000 0.554 20 T N 1.559 116.350 114.554 0.396 0.000 2.898 20 T HA 0.314 4.664 4.350 0.001 0.000 0.241 20 T C 1.616 176.492 174.700 0.292 0.000 1.024 20 T CA 0.696 63.041 62.100 0.408 0.000 1.174 20 T CB -0.776 68.267 68.868 0.292 0.000 0.873 20 T HN 0.900 nan 8.240 nan 0.000 0.422 21 G N 0.846 109.861 108.800 0.357 0.000 2.561 21 G HA2 -0.270 3.691 3.960 0.001 0.000 0.289 21 G HA3 -0.270 3.691 3.960 0.001 0.000 0.289 21 G C 0.402 175.460 174.900 0.264 0.000 1.169 21 G CA 0.456 45.752 45.100 0.327 0.000 0.980 21 G HN 0.452 nan 8.290 nan 0.000 0.550 22 W N 1.205 122.413 121.300 -0.152 0.000 3.256 22 W HA 0.502 5.162 4.660 0.000 0.000 0.269 22 W C 1.317 177.794 176.519 -0.070 0.000 1.310 22 W CA 0.061 57.340 57.345 -0.110 0.000 1.673 22 W CB -0.562 28.828 29.460 -0.117 0.000 1.115 22 W HN 0.348 nan 8.180 nan 0.000 0.686 23 V N 1.999 121.966 119.914 0.089 0.000 2.540 23 V HA -0.150 3.971 4.120 0.001 0.000 0.297 23 V C 0.462 176.455 176.094 -0.170 0.000 1.024 23 V CA 0.184 62.444 62.300 -0.067 0.000 1.105 23 V CB 0.446 32.100 31.823 -0.281 0.000 0.938 23 V HN -0.146 nan 8.190 nan 0.000 0.482 24 D N 4.791 125.107 120.400 -0.141 0.000 2.688 24 D HA 0.168 4.808 4.640 0.001 0.000 0.228 24 D C -0.092 176.070 176.300 -0.230 0.000 1.116 24 D CA 0.017 53.928 54.000 -0.148 0.000 1.023 24 D CB 0.066 40.810 40.800 -0.093 0.000 1.100 24 D HN 0.293 nan 8.370 nan 0.000 0.487 25 V N 2.816 122.533 119.914 -0.329 0.000 2.583 25 V HA 0.089 4.209 4.120 0.001 0.000 0.287 25 V C 0.815 176.785 176.094 -0.207 0.000 1.051 25 V CA -0.679 61.385 62.300 -0.393 0.000 1.010 25 V CB 1.241 32.682 31.823 -0.637 0.000 0.988 25 V HN 0.306 nan 8.190 nan 0.000 0.478 26 K N 3.648 123.958 120.400 -0.149 0.000 2.382 26 K HA 0.223 4.543 4.320 0.001 0.000 0.275 26 K C -0.257 176.310 176.600 -0.055 0.000 1.009 26 K CA -0.648 55.588 56.287 -0.084 0.000 0.970 26 K CB 0.654 33.125 32.500 -0.048 0.000 0.934 26 K HN 0.498 nan 8.250 nan 0.000 0.479 27 L N 3.577 124.767 121.223 -0.055 0.000 2.483 27 L HA 0.006 4.347 4.340 0.001 0.000 0.276 27 L C -0.018 176.861 176.870 0.014 0.000 1.213 27 L CA 0.806 55.632 54.840 -0.023 0.000 0.843 27 L CB 0.765 42.805 42.059 -0.032 0.000 1.107 27 L HN 0.859 nan 8.230 nan 0.000 0.487 28 S N 3.320 119.045 115.700 0.041 0.000 2.669 28 S HA 0.565 5.036 4.470 0.001 0.000 0.270 28 S C 1.155 175.777 174.600 0.037 0.000 1.225 28 S CA -0.236 57.991 58.200 0.046 0.000 0.991 28 S CB 1.058 64.294 63.200 0.060 0.000 0.987 28 S HN 0.919 nan 8.310 nan 0.000 0.552 29 A N 1.154 123.993 122.820 0.033 0.000 1.933 29 A HA -0.106 4.214 4.320 0.001 0.000 0.218 29 A C 2.125 179.726 177.584 0.029 0.000 1.175 29 A CA 1.893 53.947 52.037 0.027 0.000 0.628 29 A CB -0.993 18.021 19.000 0.024 0.000 0.814 29 A HN 1.014 nan 8.150 nan 0.000 0.444 30 K N -0.380 120.040 120.400 0.033 0.000 2.155 30 K HA 0.044 4.364 4.320 0.001 0.000 0.203 30 K C 1.858 178.482 176.600 0.040 0.000 1.052 30 K CA 1.436 57.743 56.287 0.033 0.000 0.948 30 K CB -0.632 31.888 32.500 0.033 0.000 0.728 30 K HN 0.221 nan 8.250 nan 0.000 0.448 31 G N 0.956 109.786 108.800 0.050 0.000 2.408 31 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 31 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 31 G C 1.306 176.235 174.900 0.047 0.000 1.150 31 G CA 0.615 45.753 45.100 0.063 0.000 0.776 31 G HN 0.434 nan 8.290 nan 0.000 0.542 32 Q N -0.208 119.612 119.800 0.033 0.000 2.170 32 Q HA -0.108 4.232 4.340 0.001 0.000 0.203 32 Q C 2.682 178.697 176.000 0.024 0.000 0.976 32 Q CA 1.253 57.071 55.803 0.024 0.000 0.858 32 Q CB -0.144 28.604 28.738 0.018 0.000 0.907 32 Q HN 0.579 nan 8.270 nan 0.000 0.433 33 Q N 0.603 120.418 119.800 0.025 0.000 2.119 33 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 33 Q C 1.804 177.818 176.000 0.025 0.000 0.972 33 Q CA 1.047 56.864 55.803 0.023 0.000 0.847 33 Q CB 0.095 28.846 28.738 0.021 0.000 0.903 33 Q HN 0.418 nan 8.270 nan 0.000 0.433 34 E N 0.696 120.914 120.200 0.030 0.000 2.077 34 E HA -0.184 4.166 4.350 0.001 0.000 0.193 34 E C 2.043 178.662 176.600 0.031 0.000 0.989 34 E CA 0.833 57.251 56.400 0.031 0.000 0.800 34 E CB -0.150 29.573 29.700 0.038 0.000 0.746 34 E HN 0.350 nan 8.360 nan 0.000 0.452 35 A N 1.869 124.709 122.820 0.034 0.000 1.873 35 A HA -0.217 4.103 4.320 0.001 0.000 0.218 35 A C 2.457 180.054 177.584 0.022 0.000 1.193 35 A CA 2.068 54.122 52.037 0.029 0.000 0.629 35 A CB -0.842 18.173 19.000 0.025 0.000 0.826 35 A HN 0.308 nan 8.150 nan 0.000 0.447 36 A N -0.436 122.397 122.820 0.021 0.000 1.883 36 A HA -0.189 4.132 4.320 0.001 0.000 0.217 36 A C 2.195 179.791 177.584 0.020 0.000 1.186 36 A CA 2.354 54.402 52.037 0.019 0.000 0.624 36 A CB -0.481 18.530 19.000 0.019 0.000 0.822 36 A HN 0.489 nan 8.150 nan 0.000 0.444 37 R N 0.247 120.760 120.500 0.021 0.000 2.096 37 R HA -0.027 4.313 4.340 0.001 0.000 0.235 37 R C 2.111 178.425 176.300 0.022 0.000 1.127 37 R CA 1.948 58.061 56.100 0.021 0.000 0.968 37 R CB -0.966 29.346 30.300 0.020 0.000 0.861 37 R HN 0.397 nan 8.270 nan 0.000 0.440 38 A N -0.384 122.451 122.820 0.024 0.000 1.908 38 A HA -0.054 4.267 4.320 0.001 0.000 0.218 38 A C 2.406 180.000 177.584 0.017 0.000 1.181 38 A CA 1.780 53.831 52.037 0.024 0.000 0.627 38 A CB -1.441 17.574 19.000 0.025 0.000 0.818 38 A HN 0.534 nan 8.150 nan 0.000 0.445 39 G N -0.496 108.314 108.800 0.016 0.000 2.418 39 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 39 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 39 G C 1.339 176.251 174.900 0.020 0.000 1.158 39 G CA 0.929 46.038 45.100 0.014 0.000 0.771 39 G HN 0.507 nan 8.290 nan 0.000 0.545 40 E N 0.172 120.385 120.200 0.022 0.000 2.153 40 E HA -0.071 4.279 4.350 0.001 0.000 0.194 40 E C 2.500 179.113 176.600 0.022 0.000 0.988 40 E CA 0.397 56.812 56.400 0.026 0.000 0.811 40 E CB -0.277 29.438 29.700 0.024 0.000 0.746 40 E HN 0.286 nan 8.360 nan 0.000 0.466 41 L N 0.596 121.830 121.223 0.018 0.000 2.056 41 L HA -0.082 4.258 4.340 0.001 0.000 0.207 41 L C 2.395 179.264 176.870 -0.002 0.000 1.078 41 L CA 1.157 56.006 54.840 0.016 0.000 0.749 41 L CB -0.990 41.084 42.059 0.025 0.000 0.901 41 L HN 0.098 nan 8.230 nan 0.000 0.433 42 L N -0.695 120.521 121.223 -0.012 0.000 1.989 42 L HA -0.288 4.052 4.340 0.001 0.000 0.211 42 L C 2.608 179.432 176.870 -0.075 0.000 1.071 42 L CA 1.663 56.472 54.840 -0.051 0.000 0.749 42 L CB -0.549 41.488 42.059 -0.036 0.000 0.890 42 L HN 0.266 nan 8.230 nan 0.000 0.431 43 K N 0.246 120.644 120.400 -0.003 0.000 1.985 43 K HA -0.265 4.055 4.320 0.001 0.000 0.210 43 K C 2.138 178.761 176.600 0.039 0.000 1.047 43 K CA 1.860 58.180 56.287 0.056 0.000 0.932 43 K CB -0.162 32.388 32.500 0.084 0.000 0.716 43 K HN 0.233 nan 8.250 nan 0.000 0.439 44 E N 0.244 120.459 120.200 0.026 0.000 2.085 44 E HA -0.202 4.148 4.350 0.001 0.000 0.194 44 E C 1.186 177.790 176.600 0.007 0.000 0.994 44 E CA 1.230 57.645 56.400 0.026 0.000 0.801 44 E CB 0.210 29.924 29.700 0.023 0.000 0.743 44 E HN 0.149 nan 8.360 nan 0.000 0.453 45 K N 0.496 120.883 120.400 -0.022 0.000 2.444 45 K HA 0.034 4.354 4.320 0.001 0.000 0.193 45 K C -0.023 176.516 176.600 -0.101 0.000 1.024 45 K CA 0.139 56.406 56.287 -0.033 0.000 1.077 45 K CB 0.289 32.788 32.500 -0.002 0.000 0.833 45 K HN 0.125 nan 8.250 nan 0.000 0.517 46 K N 0.436 120.714 120.400 -0.204 0.000 3.239 46 K HA -0.115 4.206 4.320 0.001 0.000 0.270 46 K C -0.932 175.204 176.600 -0.773 0.000 1.049 46 K CA 0.135 56.124 56.287 -0.498 0.000 0.769 46 K CB -1.733 30.717 32.500 -0.084 0.000 1.305 46 K HN -0.110 nan 8.250 nan 0.000 0.469 47 V N 2.285 121.748 119.914 -0.751 0.000 2.326 47 V HA 0.248 4.368 4.120 0.001 0.000 0.281 47 V C -0.658 175.124 176.094 -0.519 0.000 1.015 47 V CA -0.590 61.430 62.300 -0.467 0.000 0.823 47 V CB 0.461 32.165 31.823 -0.199 0.000 1.009 47 V HN 0.181 nan 8.190 nan 0.000 0.436 48 Y N 5.706 126.019 120.300 0.022 0.000 2.717 48 Y HA 0.458 5.008 4.550 0.000 0.000 0.329 48 Y C -2.198 173.691 175.900 -0.020 0.000 1.017 48 Y CA -3.712 54.392 58.100 0.005 0.000 1.275 48 Y CB 0.450 38.931 38.460 0.034 0.000 1.109 48 Y HN 0.472 nan 8.280 nan 0.000 0.511 49 P HA 0.044 nan 4.420 nan 0.000 0.268 49 P C 0.176 177.439 177.300 -0.060 0.000 1.204 49 P CA 0.206 63.301 63.100 -0.009 0.000 0.768 49 P CB 1.234 32.906 31.700 -0.047 0.000 0.842 50 D N 0.644 121.021 120.400 -0.038 0.000 2.355 50 D HA 0.089 4.729 4.640 0.001 0.000 0.206 50 D C 0.262 176.493 176.300 -0.116 0.000 1.010 50 D CA 0.715 54.679 54.000 -0.060 0.000 0.875 50 D CB 0.640 41.458 40.800 0.031 0.000 0.966 50 D HN 0.138 nan 8.370 nan 0.000 0.512 51 V N 0.669 120.523 119.914 -0.101 0.000 3.048 51 V HA 0.486 4.606 4.120 0.001 0.000 0.303 51 V C -2.105 173.904 176.094 -0.141 0.000 1.214 51 V CA -0.967 61.246 62.300 -0.145 0.000 0.984 51 V CB 2.683 34.431 31.823 -0.126 0.000 1.054 51 V HN -0.086 nan 8.190 nan 0.000 0.430 52 L N 5.685 126.772 121.223 -0.226 0.000 2.362 52 L HA 0.777 5.118 4.340 0.001 0.000 0.271 52 L C -1.859 174.833 176.870 -0.295 0.000 1.002 52 L CA -0.094 54.652 54.840 -0.157 0.000 0.818 52 L CB 1.954 43.939 42.059 -0.124 0.000 1.298 52 L HN 0.693 nan 8.230 nan 0.000 0.420 53 Y N 2.338 122.658 120.300 0.034 0.000 2.409 53 Y HA 0.735 5.285 4.550 0.000 0.000 0.343 53 Y C 0.345 176.272 175.900 0.045 0.000 0.973 53 Y CA -0.172 57.973 58.100 0.075 0.000 1.064 53 Y CB 2.352 40.896 38.460 0.140 0.000 1.207 53 Y HN 0.771 nan 8.280 nan 0.000 0.452 54 T N -1.654 113.004 114.554 0.175 0.000 2.838 54 T HA 0.673 5.024 4.350 0.001 0.000 0.292 54 T C -0.054 174.683 174.700 0.062 0.000 1.113 54 T CA -0.740 61.413 62.100 0.088 0.000 1.008 54 T CB 1.144 70.030 68.868 0.030 0.000 1.259 54 T HN 0.592 nan 8.240 nan 0.000 0.520 55 S N 0.439 116.175 115.700 0.059 0.000 2.598 55 S HA 0.424 4.895 4.470 0.001 0.000 0.267 55 S C 0.510 175.125 174.600 0.026 0.000 1.189 55 S CA -0.845 57.388 58.200 0.055 0.000 1.010 55 S CB 0.107 63.443 63.200 0.225 0.000 1.084 55 S HN 0.710 nan 8.310 nan 0.000 0.541 56 K N 0.262 120.662 120.400 -0.001 0.000 2.493 56 K HA 0.372 4.693 4.320 0.001 0.000 0.207 56 K C -0.713 175.843 176.600 -0.072 0.000 1.033 56 K CA 0.064 56.324 56.287 -0.045 0.000 1.161 56 K CB -0.555 31.908 32.500 -0.061 0.000 0.873 56 K HN 0.498 nan 8.250 nan 0.000 0.491 57 L N 0.542 121.756 121.223 -0.014 0.000 2.313 57 L HA 0.211 4.551 4.340 0.001 0.000 0.283 57 L C 1.398 178.255 176.870 -0.022 0.000 1.013 57 L CA -0.396 54.432 54.840 -0.020 0.000 0.816 57 L CB 1.847 43.911 42.059 0.009 0.000 1.236 57 L HN -0.046 nan 8.230 nan 0.000 0.419 58 S N 2.067 117.727 115.700 -0.066 0.000 2.380 58 S HA -0.262 4.208 4.470 0.001 0.000 0.229 58 S C 1.923 176.463 174.600 -0.099 0.000 1.043 58 S CA 2.120 60.274 58.200 -0.076 0.000 1.038 58 S CB -0.372 62.779 63.200 -0.082 0.000 0.872 58 S HN 0.786 nan 8.310 nan 0.000 0.456 59 R N 1.906 122.315 120.500 -0.151 0.000 2.091 59 R HA -0.006 4.334 4.340 0.001 0.000 0.238 59 R C 2.269 178.398 176.300 -0.285 0.000 1.136 59 R CA 1.497 57.436 56.100 -0.268 0.000 0.959 59 R CB -0.669 29.350 30.300 -0.468 0.000 0.856 59 R HN 0.369 nan 8.270 nan 0.000 0.437 60 A N 1.324 123.999 122.820 -0.243 0.000 1.930 60 A HA 0.076 4.396 4.320 0.001 0.000 0.215 60 A C 2.221 179.760 177.584 -0.076 0.000 1.176 60 A CA 0.842 52.779 52.037 -0.168 0.000 0.632 60 A CB -0.252 18.590 19.000 -0.264 0.000 0.819 60 A HN 0.307 nan 8.150 nan 0.000 0.445 61 I N -0.739 119.795 120.570 -0.060 0.000 2.252 61 I HA -0.262 3.908 4.170 0.001 0.000 0.245 61 I C 2.727 178.820 176.117 -0.039 0.000 1.102 61 I CA 1.629 62.904 61.300 -0.041 0.000 1.385 61 I CB -0.311 37.667 38.000 -0.037 0.000 1.064 61 I HN 0.454 nan 8.210 nan 0.000 0.414 62 Q N 0.515 120.287 119.800 -0.046 0.000 2.124 62 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 62 Q C 2.105 178.092 176.000 -0.022 0.000 0.977 62 Q CA 2.048 57.831 55.803 -0.034 0.000 0.850 62 Q CB 0.019 28.735 28.738 -0.037 0.000 0.901 62 Q HN 0.446 nan 8.270 nan 0.000 0.429 63 T N 0.448 114.990 114.554 -0.022 0.000 2.684 63 T HA -0.185 4.165 4.350 0.001 0.000 0.267 63 T C 1.748 176.446 174.700 -0.002 0.000 1.036 63 T CA 1.366 63.467 62.100 0.003 0.000 1.148 63 T CB -0.416 68.471 68.868 0.031 0.000 0.863 63 T HN 0.484 nan 8.240 nan 0.000 0.436 64 A N 1.954 124.767 122.820 -0.013 0.000 1.877 64 A HA -0.162 4.158 4.320 0.001 0.000 0.216 64 A C 2.155 179.725 177.584 -0.023 0.000 1.186 64 A CA 1.914 53.940 52.037 -0.018 0.000 0.620 64 A CB -0.919 18.067 19.000 -0.023 0.000 0.822 64 A HN 0.638 nan 8.150 nan 0.000 0.443 65 N N -0.265 118.422 118.700 -0.022 0.000 2.043 65 N HA -0.143 4.597 4.740 0.001 0.000 0.193 65 N C 1.661 177.164 175.510 -0.011 0.000 1.037 65 N CA 1.637 54.675 53.050 -0.019 0.000 0.851 65 N CB -0.354 38.123 38.487 -0.017 0.000 1.027 65 N HN 0.509 nan 8.380 nan 0.000 0.422 66 I N 1.077 121.644 120.570 -0.005 0.000 2.252 66 I HA -0.206 3.964 4.170 0.001 0.000 0.245 66 I C 2.510 178.629 176.117 0.004 0.000 1.102 66 I CA 0.718 62.019 61.300 0.002 0.000 1.385 66 I CB -0.324 37.680 38.000 0.006 0.000 1.064 66 I HN 0.152 nan 8.210 nan 0.000 0.414 67 A N 0.943 123.764 122.820 0.001 0.000 1.877 67 A HA -0.137 4.183 4.320 0.001 0.000 0.216 67 A C 2.287 179.868 177.584 -0.004 0.000 1.186 67 A CA 1.412 53.450 52.037 0.002 0.000 0.620 67 A CB -0.871 18.130 19.000 0.001 0.000 0.822 67 A HN 0.383 nan 8.150 nan 0.000 0.443 68 L N -0.607 120.604 121.223 -0.019 0.000 2.201 68 L HA -0.135 4.205 4.340 0.001 0.000 0.212 68 L C 2.669 179.529 176.870 -0.015 0.000 1.105 68 L CA 1.210 56.029 54.840 -0.035 0.000 0.775 68 L CB -0.374 41.642 42.059 -0.072 0.000 0.913 68 L HN 0.474 nan 8.230 nan 0.000 0.440 69 E N 0.788 120.987 120.200 -0.001 0.000 2.072 69 E HA -0.206 4.145 4.350 0.001 0.000 0.191 69 E C 1.963 178.578 176.600 0.026 0.000 0.985 69 E CA 1.156 57.565 56.400 0.015 0.000 0.801 69 E CB 0.201 29.910 29.700 0.015 0.000 0.750 69 E HN 0.277 nan 8.360 nan 0.000 0.452 70 K N 0.132 120.546 120.400 0.022 0.000 2.211 70 K HA -0.025 4.295 4.320 0.001 0.000 0.203 70 K C 1.833 178.458 176.600 0.041 0.000 1.050 70 K CA 0.984 57.289 56.287 0.030 0.000 0.945 70 K CB -0.271 32.244 32.500 0.025 0.000 0.732 70 K HN 0.134 nan 8.250 nan 0.000 0.451 71 A N 0.981 123.824 122.820 0.037 0.000 2.218 71 A HA -0.024 4.297 4.320 0.001 0.000 0.209 71 A C -0.287 177.347 177.584 0.084 0.000 1.168 71 A CA 0.314 52.388 52.037 0.061 0.000 0.804 71 A CB 0.044 19.068 19.000 0.041 0.000 0.834 71 A HN 0.304 nan 8.150 nan 0.000 0.482 72 D N -1.063 119.376 120.400 0.066 0.000 2.800 72 D HA -0.131 4.509 4.640 0.001 0.000 0.232 72 D C 0.038 176.403 176.300 0.108 0.000 1.137 72 D CA 0.825 54.882 54.000 0.095 0.000 0.718 72 D CB -1.008 39.858 40.800 0.110 0.000 1.084 72 D HN 0.625 nan 8.370 nan 0.000 0.432 73 R N 0.008 120.499 120.500 -0.016 0.000 2.688 73 R HA 0.247 4.587 4.340 0.001 0.000 0.396 73 R C 1.665 177.734 176.300 -0.385 0.000 1.081 73 R CA -0.351 55.579 56.100 -0.284 0.000 1.093 73 R CB 0.282 30.409 30.300 -0.288 0.000 1.338 73 R HN 0.126 nan 8.270 nan 0.000 0.613 74 L N 0.837 121.984 121.223 -0.127 0.000 2.201 74 L HA -0.099 4.241 4.340 0.001 0.000 0.212 74 L C 2.192 179.028 176.870 -0.056 0.000 1.105 74 L CA 1.183 55.981 54.840 -0.070 0.000 0.775 74 L CB -0.227 41.851 42.059 0.032 0.000 0.913 74 L HN 0.526 nan 8.230 nan 0.000 0.440 75 W N 1.837 123.137 121.300 -0.001 0.000 2.611 75 W HA 0.035 4.695 4.660 0.000 0.000 0.251 75 W C 0.965 177.476 176.519 -0.012 0.000 1.265 75 W CA -0.469 56.872 57.345 -0.007 0.000 1.295 75 W CB -1.098 28.358 29.460 -0.008 0.000 1.129 75 W HN 0.049 nan 8.180 nan 0.000 0.630 76 I N 1.601 121.871 120.570 -0.499 0.000 2.813 76 I HA 0.229 4.399 4.170 0.001 0.000 0.287 76 I C -1.913 174.118 176.117 -0.144 0.000 1.196 76 I CA -1.986 59.055 61.300 -0.432 0.000 1.421 76 I CB -0.323 37.289 38.000 -0.645 0.000 1.365 76 I HN -0.372 nan 8.210 nan 0.000 0.591 77 P HA 0.078 nan 4.420 nan 0.000 0.266 77 P C -0.636 176.576 177.300 -0.147 0.000 1.193 77 P CA -0.142 62.916 63.100 -0.069 0.000 0.770 77 P CB 0.762 32.422 31.700 -0.066 0.000 0.836 78 V N 1.294 121.129 119.914 -0.132 0.000 2.760 78 V HA 0.624 4.744 4.120 0.001 0.000 0.309 78 V C -1.353 174.648 176.094 -0.155 0.000 1.077 78 V CA -0.625 61.575 62.300 -0.167 0.000 0.910 78 V CB 2.091 33.851 31.823 -0.104 0.000 1.008 78 V HN 0.505 nan 8.190 nan 0.000 0.424 79 N N 4.498 123.064 118.700 -0.224 0.000 2.225 79 N HA 0.748 5.488 4.740 0.001 0.000 0.298 79 N C -1.324 174.227 175.510 0.069 0.000 1.076 79 N CA -0.944 52.067 53.050 -0.066 0.000 0.792 79 N CB 2.154 40.601 38.487 -0.067 0.000 1.498 79 N HN 0.769 nan 8.380 nan 0.000 0.474 80 R N 0.435 121.000 120.500 0.109 0.000 2.740 80 R HA 0.791 5.131 4.340 0.001 0.000 0.282 80 R C -1.112 175.211 176.300 0.039 0.000 0.969 80 R CA -0.999 55.147 56.100 0.077 0.000 0.918 80 R CB 2.099 32.420 30.300 0.034 0.000 1.175 80 R HN 0.455 nan 8.270 nan 0.000 0.464 81 S N 1.341 116.979 115.700 -0.103 0.000 2.543 81 S HA 0.185 4.655 4.470 0.001 0.000 0.271 81 S C 0.419 174.914 174.600 -0.174 0.000 1.148 81 S CA -0.962 57.068 58.200 -0.282 0.000 0.914 81 S CB 0.777 63.289 63.200 -1.146 0.000 1.096 81 S HN 0.868 nan 8.310 nan 0.000 0.471 82 W N 5.395 126.632 121.300 -0.104 0.000 2.421 82 W HA -0.066 4.594 4.660 0.001 0.000 0.270 82 W C 0.780 177.214 176.519 -0.141 0.000 1.233 82 W CA 0.599 57.884 57.345 -0.100 0.000 1.226 82 W CB -0.564 28.906 29.460 0.017 0.000 1.121 82 W HN 0.697 nan 8.180 nan 0.000 0.579 83 R N 0.899 120.806 120.500 -0.987 0.000 2.280 83 R HA 0.037 4.377 4.340 0.001 0.000 0.207 83 R C 1.910 177.931 176.300 -0.465 0.000 1.043 83 R CA 0.789 56.280 56.100 -1.015 0.000 1.006 83 R CB -0.257 29.429 30.300 -1.024 0.000 0.885 83 R HN 0.293 nan 8.270 nan 0.000 0.467 84 L N 0.383 121.408 121.223 -0.329 0.000 2.640 84 L HA 0.131 4.471 4.340 0.001 0.000 0.230 84 L C -0.048 176.834 176.870 0.019 0.000 1.123 84 L CA -0.433 54.337 54.840 -0.116 0.000 0.900 84 L CB -0.084 41.935 42.059 -0.065 0.000 1.146 84 L HN 0.033 nan 8.230 nan 0.000 0.484 85 N N 1.198 119.853 118.700 -0.075 0.000 2.381 85 N HA -0.027 4.713 4.740 0.001 0.000 0.241 85 N C 0.282 175.720 175.510 -0.120 0.000 1.279 85 N CA 0.114 53.048 53.050 -0.193 0.000 0.896 85 N CB 0.402 38.575 38.487 -0.525 0.000 1.118 85 N HN 0.041 nan 8.380 nan 0.000 0.438 86 E N 0.733 120.657 120.200 -0.461 0.000 2.409 86 E HA -0.016 4.334 4.350 0.001 0.000 0.257 86 E C -0.100 176.605 176.600 0.175 0.000 1.150 86 E CA -0.349 55.959 56.400 -0.154 0.000 0.942 86 E CB 0.568 30.128 29.700 -0.233 0.000 0.979 86 E HN 0.238 nan 8.360 nan 0.000 0.447 87 R N 2.855 123.437 120.500 0.136 0.000 2.522 87 R HA -0.073 4.267 4.340 0.001 0.000 0.284 87 R C -0.409 175.970 176.300 0.132 0.000 1.032 87 R CA -0.035 56.123 56.100 0.096 0.000 1.049 87 R CB -0.050 30.183 30.300 -0.112 0.000 0.956 87 R HN 0.674 nan 8.270 nan 0.000 0.422 88 H N 4.312 123.347 119.070 -0.058 0.000 2.929 88 H HA -0.089 4.467 4.556 0.000 0.000 0.317 88 H C -0.334 174.871 175.328 -0.204 0.000 1.031 88 H CA 0.630 56.508 56.048 -0.285 0.000 1.466 88 H CB 0.503 29.785 29.762 -0.800 0.000 1.482 88 H HN 0.572 nan 8.280 nan 0.000 0.561 89 Y N 3.898 124.129 120.300 -0.114 0.000 2.461 89 Y HA 0.077 4.627 4.550 0.000 0.000 0.277 89 Y C 1.776 177.640 175.900 -0.060 0.000 1.182 89 Y CA 0.764 58.808 58.100 -0.095 0.000 1.276 89 Y CB 0.063 38.458 38.460 -0.108 0.000 1.087 89 Y HN 1.087 nan 8.280 nan 0.000 0.519 90 G N 0.594 109.572 108.800 0.297 0.000 2.634 90 G HA2 -0.483 3.477 3.960 0.001 0.000 0.309 90 G HA3 -0.483 3.477 3.960 0.001 0.000 0.309 90 G C 0.957 175.939 174.900 0.138 0.000 1.265 90 G CA 0.756 45.968 45.100 0.187 0.000 0.998 90 G HN 0.328 nan 8.290 nan 0.000 0.551 91 D N -0.171 120.265 120.400 0.060 0.000 2.310 91 D HA 0.085 4.725 4.640 0.001 0.000 0.212 91 D C 2.559 178.925 176.300 0.109 0.000 0.965 91 D CA 0.601 54.657 54.000 0.093 0.000 0.879 91 D CB -0.114 40.729 40.800 0.072 0.000 0.921 91 D HN 0.209 nan 8.370 nan 0.000 0.510 92 L N 0.580 121.844 121.223 0.068 0.000 2.395 92 L HA 0.059 4.400 4.340 0.001 0.000 0.218 92 L C 0.715 177.625 176.870 0.067 0.000 1.130 92 L CA 0.773 55.632 54.840 0.031 0.000 0.826 92 L CB -0.584 41.316 42.059 -0.266 0.000 0.941 92 L HN 0.022 nan 8.230 nan 0.000 0.451 93 Q N 0.054 119.915 119.800 0.101 0.000 2.247 93 Q HA 0.276 4.617 4.340 0.001 0.000 0.288 93 Q C 1.172 177.127 176.000 -0.075 0.000 1.079 93 Q CA 0.784 56.666 55.803 0.130 0.000 0.932 93 Q CB -0.049 28.794 28.738 0.175 0.000 1.133 93 Q HN 0.450 nan 8.270 nan 0.000 0.377 94 G N 2.347 111.018 108.800 -0.215 0.000 2.143 94 G HA2 -0.217 3.743 3.960 0.001 0.000 0.249 94 G HA3 -0.217 3.743 3.960 0.001 0.000 0.249 94 G C -0.086 174.354 174.900 -0.767 0.000 0.981 94 G CA -0.248 44.225 45.100 -1.045 0.000 0.665 94 G HN 0.401 nan 8.290 nan 0.000 0.528 95 K N 0.712 120.916 120.400 -0.327 0.000 2.118 95 K HA 0.357 4.678 4.320 0.001 0.000 0.254 95 K C -0.396 176.051 176.600 -0.254 0.000 0.961 95 K CA -0.807 55.377 56.287 -0.172 0.000 0.876 95 K CB 1.359 33.900 32.500 0.067 0.000 1.077 95 K HN 0.250 nan 8.250 nan 0.000 0.440 96 D N 2.089 122.348 120.400 -0.235 0.000 2.383 96 D HA 0.000 4.641 4.640 0.001 0.000 0.252 96 D C 0.523 176.652 176.300 -0.285 0.000 1.166 96 D CA 0.272 54.102 54.000 -0.284 0.000 0.879 96 D CB 0.911 41.591 40.800 -0.200 0.000 1.164 96 D HN 0.338 nan 8.370 nan 0.000 0.462 97 K N 2.788 122.897 120.400 -0.486 0.000 2.026 97 K HA -0.138 4.182 4.320 0.001 0.000 0.208 97 K C 1.899 178.449 176.600 -0.083 0.000 1.048 97 K CA 1.281 57.307 56.287 -0.434 0.000 0.929 97 K CB -0.049 32.115 32.500 -0.559 0.000 0.713 97 K HN 0.453 nan 8.250 nan 0.000 0.439 98 A N 1.864 124.592 122.820 -0.153 0.000 1.933 98 A HA -0.188 4.132 4.320 0.001 0.000 0.218 98 A C 1.891 179.389 177.584 -0.143 0.000 1.175 98 A CA 1.369 53.311 52.037 -0.159 0.000 0.628 98 A CB -0.353 18.564 19.000 -0.138 0.000 0.814 98 A HN 0.285 nan 8.150 nan 0.000 0.444 99 E N -0.902 119.230 120.200 -0.114 0.000 2.204 99 E HA -0.121 4.230 4.350 0.001 0.000 0.195 99 E C 1.752 178.301 176.600 -0.084 0.000 0.990 99 E CA 1.434 57.775 56.400 -0.099 0.000 0.821 99 E CB -0.179 29.464 29.700 -0.096 0.000 0.750 99 E HN 0.595 nan 8.360 nan 0.000 0.477 100 T N 1.131 115.690 114.554 0.009 0.000 2.978 100 T HA -0.060 4.290 4.350 0.001 0.000 0.262 100 T C 1.688 176.469 174.700 0.135 0.000 1.063 100 T CA 0.226 62.421 62.100 0.159 0.000 1.140 100 T CB -0.042 69.188 68.868 0.603 0.000 0.886 100 T HN 0.043 nan 8.240 nan 0.000 0.470 101 L N 1.381 122.479 121.223 -0.209 0.000 2.191 101 L HA 0.002 4.342 4.340 0.001 0.000 0.212 101 L C 1.899 178.641 176.870 -0.214 0.000 1.103 101 L CA 1.760 56.247 54.840 -0.588 0.000 0.769 101 L CB -0.422 41.147 42.059 -0.818 0.000 0.908 101 L HN 0.110 nan 8.230 nan 0.000 0.438 102 K N -0.510 119.798 120.400 -0.152 0.000 2.029 102 K HA -0.115 4.205 4.320 0.001 0.000 0.205 102 K C 1.974 178.520 176.600 -0.091 0.000 1.042 102 K CA 1.047 57.272 56.287 -0.104 0.000 0.949 102 K CB -0.313 32.126 32.500 -0.102 0.000 0.740 102 K HN 0.124 nan 8.250 nan 0.000 0.442 103 K N 0.004 120.302 120.400 -0.170 0.000 2.520 103 K HA -0.133 4.188 4.320 0.001 0.000 0.197 103 K C 0.421 176.824 176.600 -0.329 0.000 1.043 103 K CA 1.131 57.240 56.287 -0.297 0.000 0.944 103 K CB 0.161 32.383 32.500 -0.462 0.000 0.770 103 K HN 0.060 nan 8.250 nan 0.000 0.480 104 F N -1.021 118.975 119.950 0.077 0.000 2.815 104 F HA 0.290 4.818 4.527 0.000 0.000 0.328 104 F C 0.664 176.486 175.800 0.037 0.000 0.982 104 F CA 0.358 58.403 58.000 0.074 0.000 1.154 104 F CB 0.784 39.861 39.000 0.128 0.000 0.980 104 F HN 0.068 nan 8.300 nan 0.000 0.603 105 G N 1.048 109.958 108.800 0.183 0.000 2.719 105 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 105 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 105 G C 0.398 175.362 174.900 0.106 0.000 1.201 105 G CA -0.086 45.070 45.100 0.093 0.000 0.768 105 G HN 0.236 nan 8.290 nan 0.000 0.629 106 E N -0.270 119.958 120.200 0.047 0.000 2.253 106 E HA -0.206 4.144 4.350 0.001 0.000 0.202 106 E C 2.011 178.693 176.600 0.138 0.000 1.014 106 E CA 2.107 58.551 56.400 0.074 0.000 0.823 106 E CB 0.102 29.823 29.700 0.035 0.000 0.736 106 E HN 0.515 nan 8.360 nan 0.000 0.478 107 E N -0.528 119.726 120.200 0.090 0.000 2.307 107 E HA -0.042 4.309 4.350 0.001 0.000 0.195 107 E C 1.638 178.240 176.600 0.004 0.000 0.975 107 E CA 0.363 56.796 56.400 0.055 0.000 0.878 107 E CB 0.160 29.874 29.700 0.024 0.000 0.845 107 E HN 0.188 nan 8.360 nan 0.000 0.488 108 K N 0.053 120.447 120.400 -0.010 0.000 2.186 108 K HA -0.032 4.289 4.320 0.001 0.000 0.202 108 K C 1.961 178.379 176.600 -0.304 0.000 1.052 108 K CA 0.268 56.420 56.287 -0.225 0.000 0.965 108 K CB -0.018 32.322 32.500 -0.267 0.000 0.746 108 K HN -0.016 nan 8.250 nan 0.000 0.457 109 F N 2.087 121.974 119.950 -0.104 0.000 2.113 109 F HA -0.150 4.377 4.527 0.001 0.000 0.297 109 F C 1.858 177.686 175.800 0.047 0.000 1.103 109 F CA 1.927 59.967 58.000 0.067 0.000 1.248 109 F CB -0.512 38.606 39.000 0.196 0.000 0.999 109 F HN 0.114 nan 8.300 nan 0.000 0.475 110 N N -0.472 118.354 118.700 0.209 0.000 2.223 110 N HA -0.178 4.563 4.740 0.001 0.000 0.185 110 N C 1.654 177.141 175.510 -0.039 0.000 1.016 110 N CA 2.077 55.178 53.050 0.085 0.000 0.863 110 N CB -0.455 38.122 38.487 0.150 0.000 0.983 110 N HN 0.318 nan 8.380 nan 0.000 0.429 111 T N -0.378 114.118 114.554 -0.097 0.000 2.614 111 T HA -0.132 4.218 4.350 0.001 0.000 0.263 111 T C 1.145 175.815 174.700 -0.049 0.000 1.055 111 T CA 1.455 63.489 62.100 -0.110 0.000 1.162 111 T CB -0.534 68.208 68.868 -0.210 0.000 0.863 111 T HN 0.251 nan 8.240 nan 0.000 0.414 112 Y N 1.552 121.757 120.300 -0.158 0.000 2.241 112 Y HA -0.036 4.515 4.550 0.001 0.000 0.286 112 Y C 2.588 178.373 175.900 -0.193 0.000 1.166 112 Y CA 0.439 58.426 58.100 -0.188 0.000 1.203 112 Y CB -0.524 37.816 38.460 -0.200 0.000 0.977 112 Y HN 0.140 nan 8.280 nan 0.000 0.529 113 R N -0.715 119.739 120.500 -0.076 0.000 2.066 113 R HA 0.056 4.396 4.340 0.001 0.000 0.224 113 R C 1.307 177.593 176.300 -0.023 0.000 1.122 113 R CA 0.717 56.771 56.100 -0.077 0.000 0.974 113 R CB 0.172 30.332 30.300 -0.233 0.000 0.871 113 R HN 0.046 nan 8.270 nan 0.000 0.435 114 R N 0.549 121.042 120.500 -0.012 0.000 2.596 114 R HA 0.153 4.493 4.340 0.001 0.000 0.369 114 R C -0.003 176.322 176.300 0.042 0.000 1.042 114 R CA -0.029 56.087 56.100 0.026 0.000 1.120 114 R CB 1.115 31.445 30.300 0.050 0.000 1.353 114 R HN 0.090 nan 8.270 nan 0.000 0.564 115 S N -0.838 114.878 115.700 0.026 0.000 2.610 115 S HA 0.181 4.651 4.470 0.001 0.000 0.273 115 S C 0.945 175.597 174.600 0.087 0.000 1.274 115 S CA -0.587 57.647 58.200 0.057 0.000 1.023 115 S CB 1.061 64.279 63.200 0.030 0.000 0.962 115 S HN 0.172 nan 8.310 nan 0.000 0.523 116 F N 2.055 121.992 119.950 -0.023 0.000 2.128 116 F HA 0.045 4.573 4.527 0.001 0.000 0.295 116 F C 1.491 177.272 175.800 -0.031 0.000 1.100 116 F CA 1.998 59.983 58.000 -0.026 0.000 1.260 116 F CB -0.089 38.899 39.000 -0.020 0.000 1.009 116 F HN 0.772 nan 8.300 nan 0.000 0.476 117 D N -1.119 119.266 120.400 -0.025 0.000 2.469 117 D HA 0.152 4.793 4.640 0.001 0.000 0.213 117 D C -0.434 175.817 176.300 -0.081 0.000 1.135 117 D CA 0.265 54.191 54.000 -0.123 0.000 0.834 117 D CB -0.505 40.309 40.800 0.024 0.000 1.009 117 D HN 0.037 nan 8.370 nan 0.000 0.507 118 V N 2.900 122.786 119.914 -0.046 0.000 2.333 118 V HA 0.400 4.520 4.120 0.001 0.000 0.274 118 V C -2.124 173.946 176.094 -0.041 0.000 1.028 118 V CA -1.423 60.863 62.300 -0.023 0.000 0.851 118 V CB 1.416 33.252 31.823 0.022 0.000 1.000 118 V HN 0.062 nan 8.190 nan 0.000 0.456 119 P HA 0.449 nan 4.420 nan 0.000 0.278 119 P C -2.828 174.327 177.300 -0.240 0.000 1.258 119 P CA -2.074 60.926 63.100 -0.167 0.000 0.811 119 P CB 0.897 32.488 31.700 -0.183 0.000 1.063 120 P HA 0.273 nan 4.420 nan 0.000 0.273 120 P C -2.341 174.655 177.300 -0.507 0.000 1.250 120 P CA -1.164 61.459 63.100 -0.794 0.000 0.793 120 P CB -1.141 30.261 31.700 -0.496 0.000 1.011 121 P HA 0.141 nan 4.420 nan 0.000 0.272 121 P C -2.282 174.927 177.300 -0.152 0.000 1.223 121 P CA -1.129 61.837 63.100 -0.223 0.000 0.784 121 P CB -0.863 30.762 31.700 -0.124 0.000 0.923 122 P HA 0.152 nan 4.420 nan 0.000 0.272 122 P C -0.386 176.893 177.300 -0.035 0.000 1.230 122 P CA 0.025 63.062 63.100 -0.104 0.000 0.788 122 P CB 0.763 32.389 31.700 -0.123 0.000 0.949 123 I N 0.890 121.461 120.570 0.002 0.000 2.440 123 I HA 0.184 4.354 4.170 0.001 0.000 0.294 123 I C 0.275 176.410 176.117 0.029 0.000 0.995 123 I CA -0.580 60.760 61.300 0.067 0.000 1.306 123 I CB 0.824 38.926 38.000 0.169 0.000 1.407 123 I HN 0.272 nan 8.210 nan 0.000 0.501 124 D N 5.151 125.574 120.400 0.038 0.000 2.382 124 D HA 0.226 4.866 4.640 0.001 0.000 0.245 124 D C 1.068 177.376 176.300 0.015 0.000 1.120 124 D CA 0.506 54.515 54.000 0.015 0.000 0.890 124 D CB 1.752 42.562 40.800 0.018 0.000 1.201 124 D HN 0.653 nan 8.370 nan 0.000 0.433 125 A N 2.886 125.703 122.820 -0.005 0.000 1.927 125 A HA -0.228 4.092 4.320 0.001 0.000 0.220 125 A C 2.005 179.588 177.584 -0.001 0.000 1.185 125 A CA 2.279 54.312 52.037 -0.007 0.000 0.639 125 A CB -0.977 18.012 19.000 -0.019 0.000 0.820 125 A HN 0.674 nan 8.150 nan 0.000 0.451 126 S N -0.715 114.981 115.700 -0.006 0.000 2.701 126 S HA 0.201 4.672 4.470 0.001 0.000 0.220 126 S C 0.754 175.337 174.600 -0.028 0.000 0.954 126 S CA 0.530 58.721 58.200 -0.016 0.000 0.936 126 S CB -0.706 62.485 63.200 -0.015 0.000 0.777 126 S HN 0.586 nan 8.310 nan 0.000 0.518 127 S N 1.963 117.654 115.700 -0.015 0.000 2.565 127 S HA 0.342 4.812 4.470 0.001 0.000 0.276 127 S C -1.672 172.847 174.600 -0.134 0.000 1.326 127 S CA -1.205 56.972 58.200 -0.039 0.000 1.045 127 S CB 0.759 63.990 63.200 0.051 0.000 0.918 127 S HN 0.113 nan 8.310 nan 0.000 0.505 128 P HA -0.010 nan 4.420 nan 0.000 0.221 128 P C -0.010 176.985 177.300 -0.508 0.000 1.145 128 P CA 1.091 63.888 63.100 -0.505 0.000 0.795 128 P CB 0.014 31.209 31.700 -0.842 0.000 0.775 129 F N -1.897 118.128 119.950 0.124 0.000 2.639 129 F HA 0.256 4.784 4.527 0.001 0.000 0.300 129 F C 1.155 177.025 175.800 0.117 0.000 1.109 129 F CA -0.468 57.622 58.000 0.149 0.000 1.335 129 F CB -0.674 38.455 39.000 0.215 0.000 1.014 129 F HN -0.241 nan 8.300 nan 0.000 0.537 130 S N 0.233 116.032 115.700 0.166 0.000 2.554 130 S HA 0.266 4.736 4.470 0.001 0.000 0.278 130 S C 0.758 175.457 174.600 0.165 0.000 1.242 130 S CA -0.376 57.920 58.200 0.159 0.000 1.051 130 S CB 1.097 64.350 63.200 0.089 0.000 0.986 130 S HN 0.241 nan 8.310 nan 0.000 0.502 131 Q N 2.042 121.975 119.800 0.222 0.000 2.222 131 Q HA 0.288 4.628 4.340 0.001 0.000 0.206 131 Q C -0.164 175.962 176.000 0.210 0.000 0.877 131 Q CA 0.054 56.024 55.803 0.280 0.000 0.958 131 Q CB 0.248 29.288 28.738 0.503 0.000 1.075 131 Q HN 0.411 nan 8.270 nan 0.000 0.483 132 K N 0.511 120.975 120.400 0.106 0.000 2.402 132 K HA 0.218 4.538 4.320 0.001 0.000 0.285 132 K C 0.572 177.204 176.600 0.053 0.000 1.054 132 K CA 0.867 57.182 56.287 0.046 0.000 1.001 132 K CB 0.053 32.551 32.500 -0.003 0.000 0.946 132 K HN 0.474 nan 8.250 nan 0.000 0.473 133 G N 3.786 112.620 108.800 0.057 0.000 2.157 133 G HA2 -0.201 3.759 3.960 0.001 0.000 0.239 133 G HA3 -0.201 3.759 3.960 0.001 0.000 0.239 133 G C -0.241 174.686 174.900 0.047 0.000 0.982 133 G CA -0.028 45.093 45.100 0.034 0.000 0.650 133 G HN 0.655 nan 8.290 nan 0.000 0.527 134 D N 0.279 120.750 120.400 0.118 0.000 2.424 134 D HA 0.311 4.951 4.640 0.001 0.000 0.244 134 D C 1.325 177.612 176.300 -0.021 0.000 1.134 134 D CA -0.111 53.935 54.000 0.076 0.000 0.881 134 D CB 0.878 41.773 40.800 0.160 0.000 1.191 134 D HN 0.337 nan 8.370 nan 0.000 0.445 135 E N 2.071 122.215 120.200 -0.093 0.000 2.160 135 E HA -0.242 4.108 4.350 0.001 0.000 0.195 135 E C 1.542 178.008 176.600 -0.223 0.000 0.991 135 E CA 0.773 57.084 56.400 -0.148 0.000 0.810 135 E CB 0.201 29.827 29.700 -0.123 0.000 0.742 135 E HN 0.434 nan 8.360 nan 0.000 0.466 136 R N -0.729 119.567 120.500 -0.339 0.000 2.339 136 R HA -0.106 4.234 4.340 0.001 0.000 0.199 136 R C 0.349 176.339 176.300 -0.516 0.000 1.018 136 R CA 0.905 56.726 56.100 -0.465 0.000 1.036 136 R CB -0.089 29.839 30.300 -0.620 0.000 0.899 136 R HN 0.213 nan 8.270 nan 0.000 0.473 137 Y N 1.136 121.405 120.300 -0.050 0.000 2.641 137 Y HA 0.235 4.785 4.550 0.000 0.000 0.248 137 Y C 1.234 177.076 175.900 -0.098 0.000 1.170 137 Y CA -1.009 57.057 58.100 -0.056 0.000 1.201 137 Y CB 0.604 39.037 38.460 -0.046 0.000 1.232 137 Y HN 0.092 nan 8.280 nan 0.000 0.537 138 K N -0.886 119.455 120.400 -0.098 0.000 2.442 138 K HA -0.130 4.190 4.320 0.001 0.000 0.198 138 K C 0.099 176.562 176.600 -0.227 0.000 1.042 138 K CA 1.618 57.774 56.287 -0.219 0.000 0.958 138 K CB -0.291 31.979 32.500 -0.383 0.000 0.766 138 K HN 0.237 nan 8.250 nan 0.000 0.474 139 Y N 0.921 121.247 120.300 0.043 0.000 2.507 139 Y HA 0.263 4.813 4.550 0.000 0.000 0.254 139 Y C 0.265 176.200 175.900 0.058 0.000 1.171 139 Y CA -0.990 57.138 58.100 0.047 0.000 1.238 139 Y CB 0.647 39.138 38.460 0.051 0.000 1.148 139 Y HN -0.200 nan 8.280 nan 0.000 0.525 140 V N 0.646 120.651 119.914 0.151 0.000 2.617 140 V HA 0.108 4.228 4.120 0.001 0.000 0.298 140 V C -0.031 176.071 176.094 0.013 0.000 1.048 140 V CA -1.280 61.063 62.300 0.072 0.000 0.964 140 V CB 1.501 33.267 31.823 -0.096 0.000 1.004 140 V HN 0.038 nan 8.190 nan 0.000 0.466 141 D N 4.889 125.297 120.400 0.012 0.000 2.472 141 D HA 0.074 4.714 4.640 0.001 0.000 0.248 141 D C -1.581 174.675 176.300 -0.073 0.000 1.174 141 D CA -1.302 52.695 54.000 -0.005 0.000 0.883 141 D CB 1.505 42.316 40.800 0.018 0.000 1.149 141 D HN 0.202 nan 8.370 nan 0.000 0.488 142 P HA -0.136 nan 4.420 nan 0.000 0.218 142 P C 0.791 178.020 177.300 -0.119 0.000 1.146 142 P CA 0.913 63.959 63.100 -0.091 0.000 0.813 142 P CB 0.158 31.824 31.700 -0.057 0.000 0.778 143 N N -0.808 117.839 118.700 -0.088 0.000 2.309 143 N HA -0.079 4.661 4.740 0.001 0.000 0.182 143 N C 1.644 177.088 175.510 -0.109 0.000 1.018 143 N CA 0.774 53.772 53.050 -0.086 0.000 0.876 143 N CB -0.536 37.922 38.487 -0.048 0.000 0.972 143 N HN 0.085 nan 8.380 nan 0.000 0.434 144 V N 1.225 121.065 119.914 -0.125 0.000 2.951 144 V HA 0.038 4.159 4.120 0.001 0.000 0.255 144 V C 0.368 176.297 176.094 -0.274 0.000 1.088 144 V CA 0.264 62.492 62.300 -0.119 0.000 1.109 144 V CB -0.148 31.665 31.823 -0.016 0.000 0.724 144 V HN 0.028 nan 8.190 nan 0.000 0.471 145 L N 3.807 124.782 121.223 -0.414 0.000 2.477 145 L HA 0.281 4.622 4.340 0.001 0.000 0.272 145 L C -1.702 174.874 176.870 -0.489 0.000 1.157 145 L CA -1.602 52.899 54.840 -0.565 0.000 0.889 145 L CB 0.068 41.833 42.059 -0.491 0.000 1.158 145 L HN 0.247 nan 8.230 nan 0.000 0.473 146 P HA 0.131 nan 4.420 nan 0.000 0.275 146 P C -0.337 176.380 177.300 -0.973 0.000 1.228 146 P CA -0.289 62.420 63.100 -0.651 0.000 0.786 146 P CB 1.058 32.410 31.700 -0.579 0.000 0.927 147 E N -0.341 119.376 120.200 -0.806 0.000 2.538 147 E HA 0.158 4.508 4.350 0.001 0.000 0.207 147 E C 0.143 176.261 176.600 -0.802 0.000 1.002 147 E CA 0.043 55.950 56.400 -0.821 0.000 0.952 147 E CB 0.700 30.168 29.700 -0.387 0.000 1.031 147 E HN 0.510 nan 8.360 nan 0.000 0.476 148 T N -0.176 113.893 114.554 -0.808 0.000 2.886 148 T HA 0.163 4.514 4.350 0.001 0.000 0.341 148 T C -2.043 172.454 174.700 -0.338 0.000 1.839 148 T CA -0.657 61.211 62.100 -0.387 0.000 1.052 148 T CB 1.372 70.098 68.868 -0.236 0.000 1.715 148 T HN 0.015 nan 8.240 nan 0.000 0.504 149 E N 0.638 120.693 120.200 -0.241 0.000 2.412 149 E HA 0.617 4.968 4.350 0.001 0.000 0.279 149 E C -1.141 175.313 176.600 -0.244 0.000 0.984 149 E CA -1.023 55.244 56.400 -0.222 0.000 0.788 149 E CB 2.239 31.841 29.700 -0.163 0.000 1.277 149 E HN 0.775 nan 8.360 nan 0.000 0.455 150 S N 0.521 116.081 115.700 -0.233 0.000 2.704 150 S HA 0.395 4.865 4.470 0.001 0.000 0.305 150 S C 0.779 175.203 174.600 -0.293 0.000 1.107 150 S CA -0.894 57.146 58.200 -0.267 0.000 0.993 150 S CB 1.042 64.080 63.200 -0.269 0.000 1.110 150 S HN 0.636 nan 8.310 nan 0.000 0.534 151 L N 0.512 121.530 121.223 -0.342 0.000 2.141 151 L HA -0.026 4.314 4.340 0.001 0.000 0.209 151 L C 2.686 179.267 176.870 -0.482 0.000 1.094 151 L CA 1.840 56.489 54.840 -0.318 0.000 0.763 151 L CB -1.099 40.827 42.059 -0.221 0.000 0.908 151 L HN 0.993 nan 8.230 nan 0.000 0.437 152 A N -0.141 122.140 122.820 -0.900 0.000 1.883 152 A HA -0.245 4.075 4.320 0.001 0.000 0.217 152 A C 2.043 179.426 177.584 -0.334 0.000 1.186 152 A CA 1.517 53.010 52.037 -0.907 0.000 0.624 152 A CB -0.653 17.767 19.000 -0.968 0.000 0.822 152 A HN 0.385 nan 8.150 nan 0.000 0.444 153 L N -0.499 120.562 121.223 -0.269 0.000 2.093 153 L HA -0.081 4.259 4.340 0.001 0.000 0.208 153 L C 2.597 179.414 176.870 -0.089 0.000 1.085 153 L CA 1.257 56.012 54.840 -0.142 0.000 0.755 153 L CB -0.822 41.151 42.059 -0.142 0.000 0.904 153 L HN 0.204 nan 8.230 nan 0.000 0.435 154 V N -0.226 119.625 119.914 -0.104 0.000 2.287 154 V HA -0.317 3.804 4.120 0.001 0.000 0.248 154 V C 2.442 178.501 176.094 -0.059 0.000 1.053 154 V CA 1.923 64.194 62.300 -0.049 0.000 1.027 154 V CB -0.325 31.471 31.823 -0.045 0.000 0.646 154 V HN 0.328 nan 8.190 nan 0.000 0.447 155 I N 0.030 120.560 120.570 -0.067 0.000 2.264 155 I HA -0.247 3.923 4.170 0.001 0.000 0.248 155 I C 2.219 178.321 176.117 -0.026 0.000 1.111 155 I CA 1.600 62.879 61.300 -0.035 0.000 1.382 155 I CB -0.584 37.429 38.000 0.021 0.000 1.060 155 I HN 0.337 nan 8.210 nan 0.000 0.418 156 D N 1.020 121.405 120.400 -0.024 0.000 2.144 156 D HA -0.168 4.473 4.640 0.001 0.000 0.199 156 D C 2.173 178.467 176.300 -0.010 0.000 0.984 156 D CA 1.204 55.203 54.000 -0.003 0.000 0.834 156 D CB -0.135 40.665 40.800 0.000 0.000 0.955 156 D HN 0.424 nan 8.370 nan 0.000 0.465 157 R N 0.181 120.659 120.500 -0.038 0.000 2.246 157 R HA 0.181 4.522 4.340 0.001 0.000 0.199 157 R C 1.994 178.148 176.300 -0.243 0.000 0.984 157 R CA 0.320 56.355 56.100 -0.108 0.000 1.015 157 R CB -0.971 29.294 30.300 -0.058 0.000 0.930 157 R HN 0.197 nan 8.270 nan 0.000 0.475 158 L N 0.046 121.170 121.223 -0.165 0.000 2.102 158 L HA 0.169 4.510 4.340 0.001 0.000 0.202 158 L C 1.869 178.714 176.870 -0.042 0.000 1.076 158 L CA 0.968 55.722 54.840 -0.144 0.000 0.761 158 L CB -0.148 41.844 42.059 -0.112 0.000 0.921 158 L HN 0.178 nan 8.230 nan 0.000 0.444 159 L N 0.142 121.343 121.223 -0.037 0.000 2.051 159 L HA -0.228 4.113 4.340 0.001 0.000 0.214 159 L C -0.306 176.601 176.870 0.062 0.000 1.076 159 L CA 1.668 56.511 54.840 0.004 0.000 0.758 159 L CB -2.040 40.013 42.059 -0.009 0.000 0.890 159 L HN 0.276 nan 8.230 nan 0.000 0.433 160 P HA -0.229 nan 4.420 nan 0.000 0.216 160 P C 1.380 178.693 177.300 0.021 0.000 1.150 160 P CA 1.415 64.533 63.100 0.029 0.000 0.837 160 P CB -0.066 31.657 31.700 0.038 0.000 0.786 161 Y N -1.039 119.209 120.300 -0.088 0.000 2.242 161 Y HA -0.171 4.380 4.550 0.000 0.000 0.291 161 Y C 2.350 178.167 175.900 -0.138 0.000 1.137 161 Y CA 1.327 59.357 58.100 -0.117 0.000 1.181 161 Y CB -0.788 37.577 38.460 -0.158 0.000 0.989 161 Y HN 0.051 nan 8.280 nan 0.000 0.527 162 W N 1.144 122.339 121.300 -0.175 0.000 2.381 162 W HA -0.221 4.439 4.660 0.000 0.000 0.301 162 W C 1.691 178.046 176.519 -0.274 0.000 1.205 162 W CA 2.013 59.196 57.345 -0.271 0.000 1.285 162 W CB -0.398 28.904 29.460 -0.264 0.000 1.133 162 W HN 0.220 nan 8.180 nan 0.000 0.521 163 Q N 0.105 119.747 119.800 -0.263 0.000 2.084 163 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 163 Q C 1.681 177.488 176.000 -0.321 0.000 0.978 163 Q CA 2.204 57.833 55.803 -0.290 0.000 0.844 163 Q CB -0.144 28.549 28.738 -0.074 0.000 0.898 163 Q HN 0.170 nan 8.270 nan 0.000 0.426 164 D N -1.217 119.014 120.400 -0.283 0.000 2.369 164 D HA -0.017 4.623 4.640 0.001 0.000 0.231 164 D C 1.909 178.011 176.300 -0.329 0.000 0.967 164 D CA 0.589 54.439 54.000 -0.250 0.000 0.905 164 D CB 0.073 40.775 40.800 -0.163 0.000 1.044 164 D HN 0.000 nan 8.370 nan 0.000 0.487 165 V N 1.228 120.854 119.914 -0.479 0.000 2.300 165 V HA -0.060 4.060 4.120 0.001 0.000 0.241 165 V C 2.481 178.235 176.094 -0.568 0.000 1.034 165 V CA 0.909 62.879 62.300 -0.550 0.000 1.021 165 V CB -0.380 30.911 31.823 -0.886 0.000 0.662 165 V HN 0.102 nan 8.190 nan 0.000 0.458 166 I N 0.904 120.974 120.570 -0.834 0.000 2.252 166 I HA -0.194 3.977 4.170 0.001 0.000 0.245 166 I C 2.721 178.436 176.117 -0.670 0.000 1.102 166 I CA 1.401 62.203 61.300 -0.831 0.000 1.385 166 I CB -0.652 36.852 38.000 -0.826 0.000 1.064 166 I HN 0.289 nan 8.210 nan 0.000 0.414 167 A N 1.001 123.333 122.820 -0.813 0.000 1.940 167 A HA -0.287 4.033 4.320 0.001 0.000 0.219 167 A C 2.400 179.758 177.584 -0.377 0.000 1.176 167 A CA 2.066 53.688 52.037 -0.692 0.000 0.631 167 A CB -0.578 18.028 19.000 -0.656 0.000 0.814 167 A HN 0.383 nan 8.150 nan 0.000 0.446 168 K N -0.553 119.667 120.400 -0.301 0.000 2.032 168 K HA -0.224 4.097 4.320 0.001 0.000 0.209 168 K C 1.429 177.955 176.600 -0.123 0.000 1.048 168 K CA 1.837 58.018 56.287 -0.177 0.000 0.927 168 K CB -0.229 32.188 32.500 -0.139 0.000 0.712 168 K HN 0.403 nan 8.250 nan 0.000 0.441 169 D N 0.589 120.928 120.400 -0.101 0.000 2.097 169 D HA -0.148 4.492 4.640 0.001 0.000 0.195 169 D C 1.967 178.239 176.300 -0.047 0.000 0.989 169 D CA 0.754 54.737 54.000 -0.028 0.000 0.827 169 D CB -0.146 40.698 40.800 0.074 0.000 0.966 169 D HN 0.098 nan 8.370 nan 0.000 0.456 170 L N 0.714 121.875 121.223 -0.105 0.000 1.989 170 L HA -0.122 4.219 4.340 0.001 0.000 0.211 170 L C 2.482 179.309 176.870 -0.072 0.000 1.071 170 L CA 1.244 56.030 54.840 -0.091 0.000 0.749 170 L CB -1.181 40.772 42.059 -0.176 0.000 0.890 170 L HN 0.098 nan 8.230 nan 0.000 0.431 171 L N -1.211 119.947 121.223 -0.108 0.000 2.450 171 L HA -0.139 4.202 4.340 0.001 0.000 0.224 171 L C 1.710 178.552 176.870 -0.048 0.000 1.149 171 L CA 0.496 55.289 54.840 -0.078 0.000 0.816 171 L CB -0.338 41.660 42.059 -0.102 0.000 0.932 171 L HN 0.177 nan 8.230 nan 0.000 0.449 172 S N -0.463 115.212 115.700 -0.041 0.000 2.597 172 S HA 0.232 4.702 4.470 0.001 0.000 0.224 172 S C 1.404 176.002 174.600 -0.004 0.000 0.955 172 S CA 0.530 58.718 58.200 -0.020 0.000 0.933 172 S CB 0.550 63.741 63.200 -0.016 0.000 0.788 172 S HN 0.606 nan 8.310 nan 0.000 0.488 173 G N 1.919 110.718 108.800 -0.002 0.000 2.148 173 G HA2 -0.266 3.694 3.960 0.001 0.000 0.254 173 G HA3 -0.266 3.694 3.960 0.001 0.000 0.254 173 G C -0.149 174.768 174.900 0.028 0.000 0.981 173 G CA -0.082 45.027 45.100 0.015 0.000 0.670 173 G HN 0.476 nan 8.290 nan 0.000 0.528 174 K N 1.010 121.425 120.400 0.024 0.000 2.201 174 K HA 0.481 4.801 4.320 0.001 0.000 0.278 174 K C 0.265 176.892 176.600 0.045 0.000 1.027 174 K CA -0.304 56.006 56.287 0.039 0.000 0.909 174 K CB 1.036 33.557 32.500 0.036 0.000 1.062 174 K HN 0.075 nan 8.250 nan 0.000 0.465 175 T N 2.497 117.084 114.554 0.055 0.000 2.799 175 T HA 0.108 4.458 4.350 0.001 0.000 0.296 175 T C -0.052 174.683 174.700 0.057 0.000 0.947 175 T CA -0.372 61.761 62.100 0.056 0.000 1.141 175 T CB 0.265 69.169 68.868 0.061 0.000 0.891 175 T HN 0.149 nan 8.240 nan 0.000 0.533 176 V N 5.567 125.527 119.914 0.077 0.000 2.435 176 V HA 0.487 4.607 4.120 0.001 0.000 0.290 176 V C 0.065 176.227 176.094 0.114 0.000 1.030 176 V CA -0.889 61.483 62.300 0.121 0.000 0.881 176 V CB 1.619 33.541 31.823 0.166 0.000 0.983 176 V HN 0.866 nan 8.190 nan 0.000 0.445 177 M N 6.172 125.840 119.600 0.113 0.000 2.227 177 M HA 0.632 5.112 4.480 0.001 0.000 0.335 177 M C -1.536 174.849 176.300 0.143 0.000 1.053 177 M CA -0.331 55.021 55.300 0.086 0.000 0.973 177 M CB 1.166 33.782 32.600 0.026 0.000 1.623 177 M HN 0.546 nan 8.290 nan 0.000 0.434 178 I N 4.478 125.123 120.570 0.126 0.000 2.378 178 I HA 0.542 4.712 4.170 0.001 0.000 0.291 178 I C -0.375 175.785 176.117 0.071 0.000 0.992 178 I CA -0.764 60.620 61.300 0.140 0.000 1.154 178 I CB 1.940 40.018 38.000 0.129 0.000 1.315 178 I HN 0.823 nan 8.210 nan 0.000 0.448 179 A N 5.398 128.250 122.820 0.053 0.000 2.277 179 A HA 0.877 5.198 4.320 0.001 0.000 0.318 179 A C -0.123 177.438 177.584 -0.038 0.000 1.339 179 A CA -0.112 51.927 52.037 0.004 0.000 0.875 179 A CB 0.807 19.805 19.000 -0.003 0.000 1.158 179 A HN 0.880 nan 8.150 nan 0.000 0.514 180 A N 2.473 125.243 122.820 -0.084 0.000 3.689 180 A HA 0.913 5.233 4.320 0.001 0.000 0.174 180 A C -0.107 177.231 177.584 -0.409 0.000 0.741 180 A CA -0.363 51.566 52.037 -0.179 0.000 0.952 180 A CB 0.678 19.697 19.000 0.032 0.000 1.740 180 A HN 0.821 nan 8.150 nan 0.000 0.770 181 H N -2.179 116.939 119.070 0.080 0.000 2.931 181 H HA 0.426 4.982 4.556 0.001 0.000 0.331 181 H C 1.308 176.638 175.328 0.003 0.000 1.273 181 H CA -0.325 55.754 56.048 0.052 0.000 1.171 181 H CB 1.101 30.955 29.762 0.153 0.000 1.898 181 H HN 0.773 nan 8.280 nan 0.000 0.562 182 G N 0.482 109.361 108.800 0.132 0.000 2.586 182 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 182 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 182 G C 1.177 176.131 174.900 0.090 0.000 1.216 182 G CA 0.935 46.086 45.100 0.086 0.000 0.786 182 G HN 0.547 nan 8.290 nan 0.000 0.583 183 N N 0.864 119.622 118.700 0.098 0.000 2.142 183 N HA -0.124 4.616 4.740 0.001 0.000 0.186 183 N C 2.728 178.265 175.510 0.046 0.000 1.023 183 N CA 1.746 54.829 53.050 0.055 0.000 0.852 183 N CB -0.402 38.096 38.487 0.017 0.000 0.998 183 N HN 0.470 nan 8.380 nan 0.000 0.424 184 S N 1.111 116.855 115.700 0.073 0.000 2.383 184 S HA -0.003 4.467 4.470 0.001 0.000 0.227 184 S C 2.167 176.774 174.600 0.012 0.000 1.026 184 S CA 0.625 58.850 58.200 0.042 0.000 0.981 184 S CB -0.600 62.646 63.200 0.077 0.000 0.818 184 S HN 0.208 nan 8.310 nan 0.000 0.472 185 L N 0.574 121.817 121.223 0.033 0.000 2.179 185 L HA 0.110 4.451 4.340 0.001 0.000 0.208 185 L C 3.111 179.981 176.870 0.001 0.000 1.096 185 L CA 0.785 55.626 54.840 0.002 0.000 0.779 185 L CB -0.383 41.690 42.059 0.022 0.000 0.922 185 L HN 0.258 nan 8.230 nan 0.000 0.443 186 R N 0.136 120.654 120.500 0.030 0.000 2.081 186 R HA -0.106 4.235 4.340 0.001 0.000 0.235 186 R C 2.369 178.682 176.300 0.020 0.000 1.131 186 R CA 1.318 57.442 56.100 0.041 0.000 0.960 186 R CB -0.704 29.632 30.300 0.060 0.000 0.856 186 R HN 0.407 nan 8.270 nan 0.000 0.436 187 G N 1.586 110.392 108.800 0.009 0.000 2.446 187 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 187 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 187 G C 1.336 176.195 174.900 -0.069 0.000 1.168 187 G CA 0.544 45.643 45.100 -0.001 0.000 0.771 187 G HN 0.186 nan 8.290 nan 0.000 0.551 188 L N 0.760 121.893 121.223 -0.150 0.000 2.046 188 L HA 0.020 4.361 4.340 0.001 0.000 0.208 188 L C 2.907 179.592 176.870 -0.308 0.000 1.077 188 L CA 1.347 55.991 54.840 -0.327 0.000 0.747 188 L CB -0.442 41.370 42.059 -0.412 0.000 0.896 188 L HN 0.091 nan 8.230 nan 0.000 0.432 189 V N -0.264 119.546 119.914 -0.174 0.000 2.427 189 V HA -0.275 3.845 4.120 0.001 0.000 0.248 189 V C 2.622 178.684 176.094 -0.053 0.000 1.051 189 V CA 1.871 64.113 62.300 -0.097 0.000 1.048 189 V CB -0.737 31.135 31.823 0.081 0.000 0.666 189 V HN 0.505 nan 8.190 nan 0.000 0.456 190 K N -0.192 120.193 120.400 -0.025 0.000 2.063 190 K HA -0.286 4.035 4.320 0.001 0.000 0.208 190 K C 2.219 178.788 176.600 -0.052 0.000 1.048 190 K CA 2.265 58.544 56.287 -0.012 0.000 0.928 190 K CB -0.257 32.267 32.500 0.039 0.000 0.713 190 K HN 0.684 nan 8.250 nan 0.000 0.442 191 H N 0.267 119.245 119.070 -0.154 0.000 2.299 191 H HA -0.047 4.510 4.556 0.001 0.000 0.302 191 H C 2.046 177.245 175.328 -0.215 0.000 1.078 191 H CA 2.006 57.941 56.048 -0.188 0.000 1.323 191 H CB -0.096 29.498 29.762 -0.281 0.000 1.381 191 H HN 0.109 nan 8.280 nan 0.000 0.498 192 L N 0.117 121.250 121.223 -0.149 0.000 2.042 192 L HA -0.169 4.172 4.340 0.001 0.000 0.210 192 L C 1.976 178.777 176.870 -0.116 0.000 1.076 192 L CA 1.839 56.560 54.840 -0.198 0.000 0.749 192 L CB -0.253 41.493 42.059 -0.522 0.000 0.893 192 L HN 0.472 nan 8.230 nan 0.000 0.432 193 E N -0.844 119.313 120.200 -0.071 0.000 2.472 193 E HA 0.103 4.453 4.350 0.001 0.000 0.196 193 E C 1.106 177.677 176.600 -0.049 0.000 1.033 193 E CA 0.437 56.831 56.400 -0.010 0.000 0.886 193 E CB 0.482 30.219 29.700 0.062 0.000 0.944 193 E HN 0.480 nan 8.360 nan 0.000 0.492 194 G N 2.215 110.952 108.800 -0.105 0.000 2.198 194 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 194 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 194 G C 0.166 175.015 174.900 -0.085 0.000 1.042 194 G CA -0.062 44.969 45.100 -0.114 0.000 0.791 194 G HN 0.211 nan 8.290 nan 0.000 0.502 195 I N 1.661 122.188 120.570 -0.071 0.000 2.648 195 I HA 0.228 4.398 4.170 0.001 0.000 0.284 195 I C 1.525 177.578 176.117 -0.106 0.000 1.153 195 I CA 0.388 61.650 61.300 -0.064 0.000 1.426 195 I CB 0.879 38.858 38.000 -0.036 0.000 1.381 195 I HN 0.452 nan 8.210 nan 0.000 0.571 196 S N 3.288 118.918 115.700 -0.116 0.000 2.603 196 S HA 0.105 4.575 4.470 0.001 0.000 0.268 196 S C 0.629 175.067 174.600 -0.271 0.000 1.317 196 S CA -0.772 57.327 58.200 -0.169 0.000 1.012 196 S CB 1.164 64.285 63.200 -0.131 0.000 0.926 196 S HN 0.572 nan 8.310 nan 0.000 0.539 197 D N 1.500 121.642 120.400 -0.430 0.000 2.190 197 D HA -0.071 4.569 4.640 0.001 0.000 0.200 197 D C 2.055 178.082 176.300 -0.454 0.000 0.992 197 D CA 1.797 55.311 54.000 -0.810 0.000 0.854 197 D CB -0.722 39.529 40.800 -0.914 0.000 0.936 197 D HN 0.697 nan 8.370 nan 0.000 0.462 198 A N 0.638 123.311 122.820 -0.246 0.000 1.897 198 A HA -0.121 4.199 4.320 0.001 0.000 0.215 198 A C 1.530 179.068 177.584 -0.076 0.000 1.181 198 A CA 1.305 53.268 52.037 -0.123 0.000 0.620 198 A CB -0.131 18.816 19.000 -0.089 0.000 0.821 198 A HN -0.007 nan 8.150 nan 0.000 0.443 199 D N -0.886 119.465 120.400 -0.082 0.000 2.340 199 D HA 0.051 4.691 4.640 0.001 0.000 0.220 199 D C 1.346 177.632 176.300 -0.023 0.000 1.039 199 D CA 0.053 54.028 54.000 -0.042 0.000 0.866 199 D CB 0.043 40.820 40.800 -0.039 0.000 0.913 199 D HN 0.348 nan 8.370 nan 0.000 0.523 200 I N 1.081 121.630 120.570 -0.036 0.000 2.394 200 I HA -0.116 4.054 4.170 0.001 0.000 0.251 200 I C 2.013 178.165 176.117 0.058 0.000 1.136 200 I CA 0.623 61.934 61.300 0.018 0.000 1.425 200 I CB -0.280 37.749 38.000 0.049 0.000 1.079 200 I HN -0.058 nan 8.210 nan 0.000 0.425 201 A N -0.197 122.660 122.820 0.061 0.000 2.019 201 A HA -0.222 4.098 4.320 0.001 0.000 0.219 201 A C 2.154 179.772 177.584 0.056 0.000 1.164 201 A CA 1.604 53.682 52.037 0.069 0.000 0.644 201 A CB -0.529 18.510 19.000 0.065 0.000 0.805 201 A HN 0.346 nan 8.150 nan 0.000 0.449 202 K N -0.971 119.454 120.400 0.042 0.000 2.288 202 K HA 0.105 4.425 4.320 0.001 0.000 0.201 202 K C 0.516 177.143 176.600 0.045 0.000 1.048 202 K CA 0.052 56.362 56.287 0.039 0.000 0.956 202 K CB -0.409 32.107 32.500 0.027 0.000 0.746 202 K HN 0.488 nan 8.250 nan 0.000 0.461 203 L N 1.043 122.296 121.223 0.051 0.000 2.380 203 L HA 0.234 4.574 4.340 0.001 0.000 0.273 203 L C -0.693 176.218 176.870 0.067 0.000 1.138 203 L CA -0.039 54.838 54.840 0.061 0.000 0.832 203 L CB 0.623 42.722 42.059 0.066 0.000 1.124 203 L HN 0.028 nan 8.230 nan 0.000 0.454 204 N N 4.060 122.802 118.700 0.070 0.000 2.258 204 N HA 0.556 5.297 4.740 0.001 0.000 0.299 204 N C -1.591 173.973 175.510 0.090 0.000 1.047 204 N CA -0.473 52.617 53.050 0.067 0.000 0.814 204 N CB 1.416 39.929 38.487 0.043 0.000 1.413 204 N HN 0.599 nan 8.380 nan 0.000 0.478 205 I N 3.795 124.419 120.570 0.091 0.000 2.382 205 I HA 0.381 4.551 4.170 0.001 0.000 0.285 205 I C -2.037 174.121 176.117 0.069 0.000 1.007 205 I CA -2.035 59.347 61.300 0.138 0.000 1.142 205 I CB 1.939 40.025 38.000 0.143 0.000 1.289 205 I HN 0.394 nan 8.210 nan 0.000 0.453 206 P HA 0.067 nan 4.420 nan 0.000 0.271 206 P C -0.087 177.214 177.300 0.001 0.000 1.216 206 P CA -0.092 62.983 63.100 -0.042 0.000 0.776 206 P CB 0.586 32.182 31.700 -0.174 0.000 0.881 207 T N -1.896 112.650 114.554 -0.013 0.000 2.898 207 T HA 0.358 4.709 4.350 0.001 0.000 0.301 207 T C 1.265 175.970 174.700 0.009 0.000 1.049 207 T CA 0.275 62.368 62.100 -0.012 0.000 1.095 207 T CB -0.247 68.614 68.868 -0.012 0.000 0.976 207 T HN 0.801 nan 8.240 nan 0.000 0.539 208 G N 1.618 110.431 108.800 0.021 0.000 2.258 208 G HA2 -0.210 3.750 3.960 0.001 0.000 0.274 208 G HA3 -0.210 3.750 3.960 0.001 0.000 0.274 208 G C 0.013 174.937 174.900 0.041 0.000 1.021 208 G CA 0.459 45.578 45.100 0.032 0.000 0.798 208 G HN 0.983 nan 8.290 nan 0.000 0.507 209 I N 0.067 120.677 120.570 0.068 0.000 2.503 209 I HA 0.260 4.430 4.170 0.001 0.000 0.282 209 I C -2.447 173.770 176.117 0.167 0.000 1.059 209 I CA -2.415 58.951 61.300 0.109 0.000 1.081 209 I CB 2.443 40.506 38.000 0.105 0.000 1.210 209 I HN -0.200 nan 8.210 nan 0.000 0.450 210 P HA 0.067 nan 4.420 nan 0.000 0.264 210 P C -0.800 176.480 177.300 -0.032 0.000 1.193 210 P CA 0.066 63.183 63.100 0.028 0.000 0.763 210 P CB 0.653 32.351 31.700 -0.003 0.000 0.810 211 L N 4.680 125.804 121.223 -0.166 0.000 2.298 211 L HA 0.409 4.749 4.340 0.001 0.000 0.284 211 L C -0.972 175.644 176.870 -0.423 0.000 1.013 211 L CA -0.902 53.638 54.840 -0.500 0.000 0.824 211 L CB 1.279 42.996 42.059 -0.570 0.000 1.221 211 L HN 0.044 nan 8.230 nan 0.000 0.418 212 V N 5.441 124.958 119.914 -0.661 0.000 2.398 212 V HA 0.404 4.525 4.120 0.001 0.000 0.286 212 V C -0.488 175.135 176.094 -0.786 0.000 1.026 212 V CA -0.330 61.579 62.300 -0.652 0.000 0.868 212 V CB 1.502 32.801 31.823 -0.873 0.000 0.982 212 V HN 0.457 nan 8.190 nan 0.000 0.443 213 F N 2.383 122.131 119.950 -0.338 0.000 2.458 213 F HA 0.487 5.014 4.527 0.001 0.000 0.336 213 F C 0.647 176.389 175.800 -0.097 0.000 1.114 213 F CA -0.576 57.308 58.000 -0.192 0.000 0.987 213 F CB 1.646 40.584 39.000 -0.104 0.000 1.130 213 F HN 0.443 nan 8.300 nan 0.000 0.458 214 E N 5.002 125.289 120.200 0.144 0.000 2.109 214 E HA 0.463 4.814 4.350 0.001 0.000 0.278 214 E C -0.884 175.809 176.600 0.155 0.000 0.954 214 E CA -0.448 56.034 56.400 0.138 0.000 0.779 214 E CB 1.728 31.518 29.700 0.149 0.000 1.093 214 E HN 0.489 nan 8.360 nan 0.000 0.401 215 L N 2.242 123.546 121.223 0.135 0.000 2.332 215 L HA 0.372 4.712 4.340 0.001 0.000 0.269 215 L C 0.370 177.292 176.870 0.087 0.000 1.016 215 L CA -1.019 53.893 54.840 0.120 0.000 0.809 215 L CB 0.927 43.062 42.059 0.126 0.000 1.280 215 L HN 0.552 nan 8.230 nan 0.000 0.447 216 D N -0.698 119.747 120.400 0.076 0.000 2.539 216 D HA 0.051 4.692 4.640 0.001 0.000 0.276 216 D C 0.697 177.023 176.300 0.044 0.000 1.206 216 D CA -0.514 53.519 54.000 0.055 0.000 1.081 216 D CB 0.251 41.081 40.800 0.049 0.000 1.142 216 D HN 0.569 nan 8.370 nan 0.000 0.595 217 E N -0.377 119.842 120.200 0.031 0.000 2.409 217 E HA -0.175 4.175 4.350 0.001 0.000 0.198 217 E C 0.240 176.850 176.600 0.017 0.000 1.024 217 E CA 0.693 57.103 56.400 0.017 0.000 0.861 217 E CB -0.534 29.174 29.700 0.012 0.000 0.788 217 E HN 0.369 nan 8.360 nan 0.000 0.521 218 N N 0.490 119.210 118.700 0.032 0.000 2.270 218 N HA 0.064 4.804 4.740 0.001 0.000 0.198 218 N C -0.054 175.499 175.510 0.072 0.000 1.117 218 N CA -0.075 52.999 53.050 0.041 0.000 0.845 218 N CB 0.328 38.839 38.487 0.039 0.000 0.980 218 N HN -0.011 nan 8.380 nan 0.000 0.486 219 L N -0.137 121.133 121.223 0.078 0.000 3.865 219 L HA -0.236 4.104 4.340 0.001 0.000 0.408 219 L C -0.539 176.429 176.870 0.163 0.000 1.209 219 L CA 1.128 56.051 54.840 0.139 0.000 0.940 219 L CB -1.473 40.691 42.059 0.175 0.000 1.971 219 L HN 0.031 nan 8.230 nan 0.000 0.899 220 K N -0.259 120.205 120.400 0.106 0.000 2.259 220 K HA 0.656 4.977 4.320 0.001 0.000 0.252 220 K C -2.252 174.404 176.600 0.093 0.000 0.936 220 K CA -2.348 53.987 56.287 0.081 0.000 0.810 220 K CB 1.222 33.756 32.500 0.055 0.000 1.143 220 K HN -0.290 nan 8.250 nan 0.000 0.427 221 P HA -0.039 nan 4.420 nan 0.000 0.261 221 P C 0.331 177.697 177.300 0.110 0.000 1.183 221 P CA 0.514 63.710 63.100 0.160 0.000 0.761 221 P CB 0.417 32.243 31.700 0.209 0.000 0.785 222 S N 2.863 118.628 115.700 0.108 0.000 2.548 222 S HA 0.103 4.574 4.470 0.001 0.000 0.215 222 S C 0.385 175.029 174.600 0.074 0.000 0.976 222 S CA 0.039 58.286 58.200 0.079 0.000 0.908 222 S CB -0.489 62.755 63.200 0.075 0.000 0.781 222 S HN 0.566 nan 8.310 nan 0.000 0.519 223 K N -0.059 120.395 120.400 0.089 0.000 2.625 223 K HA 0.437 4.758 4.320 0.001 0.000 0.284 223 K C -3.511 173.140 176.600 0.084 0.000 0.984 223 K CA -1.806 54.526 56.287 0.076 0.000 0.865 223 K CB 0.108 32.652 32.500 0.074 0.000 1.468 223 K HN -0.183 nan 8.250 nan 0.000 0.407 224 P HA -0.101 nan 4.420 nan 0.000 0.263 224 P C -0.051 177.249 177.300 -0.000 0.000 1.175 224 P CA 0.206 63.325 63.100 0.031 0.000 0.761 224 P CB 0.664 32.380 31.700 0.026 0.000 0.794 225 S N 3.146 118.725 115.700 -0.202 0.000 2.580 225 S HA 0.295 4.765 4.470 0.001 0.000 0.266 225 S C -0.283 174.142 174.600 -0.293 0.000 1.354 225 S CA -0.016 57.826 58.200 -0.597 0.000 1.008 225 S CB -0.224 62.122 63.200 -1.423 0.000 0.898 225 S HN 0.582 nan 8.310 nan 0.000 0.555 226 Y N -2.656 117.354 120.300 -0.483 0.000 2.519 226 Y HA 0.656 5.207 4.550 0.001 0.000 0.336 226 Y C -1.447 174.249 175.900 -0.340 0.000 1.089 226 Y CA -1.751 56.169 58.100 -0.300 0.000 1.025 226 Y CB 0.094 38.467 38.460 -0.145 0.000 1.318 226 Y HN 0.601 nan 8.280 nan 0.000 0.452 227 Y N 2.431 122.753 120.300 0.037 0.000 2.300 227 Y HA 0.335 4.885 4.550 0.000 0.000 0.328 227 Y C 1.181 177.135 175.900 0.090 0.000 1.270 227 Y CA -0.563 57.538 58.100 0.001 0.000 1.352 227 Y CB 1.076 39.532 38.460 -0.007 0.000 1.286 227 Y HN 0.725 nan 8.280 nan 0.000 0.536 228 L N 0.811 122.157 121.223 0.204 0.000 2.558 228 L HA 0.052 4.392 4.340 0.001 0.000 0.225 228 L C 0.066 177.006 176.870 0.117 0.000 1.128 228 L CA 0.787 55.717 54.840 0.149 0.000 0.868 228 L CB 0.097 42.206 42.059 0.083 0.000 1.006 228 L HN 0.601 nan 8.230 nan 0.000 0.454 229 D N -0.875 119.604 120.400 0.131 0.000 2.468 229 D HA 0.192 4.832 4.640 0.001 0.000 0.272 229 D C -1.857 174.478 176.300 0.058 0.000 1.221 229 D CA -1.759 52.282 54.000 0.069 0.000 0.860 229 D CB 1.204 42.026 40.800 0.036 0.000 1.190 229 D HN -0.183 nan 8.370 nan 0.000 0.509 230 P HA -0.205 nan 4.420 nan 0.000 0.215 230 P C 1.343 178.639 177.300 -0.007 0.000 1.163 230 P CA 1.453 64.592 63.100 0.065 0.000 0.894 230 P CB 0.337 32.074 31.700 0.061 0.000 0.791 231 E N -0.061 120.134 120.200 -0.009 0.000 2.038 231 E HA -0.204 4.146 4.350 0.001 0.000 0.195 231 E C 2.116 178.686 176.600 -0.050 0.000 1.000 231 E CA 1.809 58.194 56.400 -0.025 0.000 0.803 231 E CB -1.432 28.260 29.700 -0.014 0.000 0.750 231 E HN 0.193 nan 8.360 nan 0.000 0.448 232 A N 1.788 124.577 122.820 -0.052 0.000 1.972 232 A HA 0.046 4.366 4.320 0.001 0.000 0.219 232 A C 2.464 179.969 177.584 -0.132 0.000 1.169 232 A CA 1.955 53.951 52.037 -0.069 0.000 0.635 232 A CB -0.545 18.428 19.000 -0.045 0.000 0.810 232 A HN 0.346 nan 8.150 nan 0.000 0.446 233 A N -0.418 122.273 122.820 -0.216 0.000 1.929 233 A HA 0.301 4.622 4.320 0.001 0.000 0.216 233 A C 2.347 179.720 177.584 -0.352 0.000 1.176 233 A CA 1.657 53.423 52.037 -0.451 0.000 0.628 233 A CB -0.693 17.734 19.000 -0.955 0.000 0.816 233 A HN 0.990 nan 8.150 nan 0.000 0.444 234 A N -0.865 121.826 122.820 -0.215 0.000 2.123 234 A HA 0.605 4.926 4.320 0.001 0.000 0.214 234 A C 1.416 178.952 177.584 -0.081 0.000 1.152 234 A CA 0.925 52.888 52.037 -0.123 0.000 0.728 234 A CB -0.563 18.398 19.000 -0.065 0.000 0.814 234 A HN 0.828 nan 8.150 nan 0.000 0.464 235 A N 0.000 122.772 122.820 -0.079 0.000 2.254 235 A HA 0.000 4.320 4.320 0.001 0.000 0.244 235 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 235 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486