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 1n8r_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N -0.106 120.389 120.500 -0.009 0.000 2.782 2 R HA 0.629 4.969 4.340 -0.000 0.000 0.258 2 R C -0.067 176.224 176.300 -0.015 0.000 1.055 2 R CA -0.991 55.104 56.100 -0.007 0.000 1.065 2 R CB 0.902 31.203 30.300 0.003 0.000 1.172 2 R HN 0.318 nan 8.270 nan 0.000 0.510 3 R N 1.831 122.321 120.500 -0.016 0.000 2.623 3 R HA 0.096 4.436 4.340 -0.000 0.000 0.271 3 R C 0.589 176.879 176.300 -0.017 0.000 1.043 3 R CA 0.034 56.118 56.100 -0.027 0.000 1.083 3 R CB -0.316 29.966 30.300 -0.030 0.000 0.974 3 R HN 0.613 nan 8.270 nan 0.000 0.436 4 I N -1.143 119.410 120.570 -0.028 0.000 3.156 4 I HA 0.024 4.194 4.170 -0.000 0.000 0.306 4 I C 1.693 177.812 176.117 0.004 0.000 1.048 4 I CA -0.608 60.694 61.300 0.004 0.000 1.207 4 I CB 0.548 38.537 38.000 -0.017 0.000 1.456 4 I HN 0.550 nan 8.210 nan 0.000 0.616 5 Q N 2.113 121.938 119.800 0.042 0.000 2.096 5 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 5 Q C 1.940 177.906 176.000 -0.056 0.000 0.982 5 Q CA 2.203 58.028 55.803 0.036 0.000 0.850 5 Q CB -0.529 28.265 28.738 0.092 0.000 0.901 5 Q HN 1.046 nan 8.270 nan 0.000 0.422 6 G N 0.001 108.776 108.800 -0.041 0.000 2.516 6 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.221 6 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.221 6 G C 1.087 175.900 174.900 -0.145 0.000 1.107 6 G CA 0.809 45.859 45.100 -0.085 0.000 0.747 6 G HN 0.452 nan 8.290 nan 0.000 0.567 7 Q N -0.982 118.735 119.800 -0.137 0.000 2.297 7 Q HA 0.116 4.456 4.340 -0.000 0.000 0.203 7 Q C 2.788 178.665 176.000 -0.204 0.000 0.931 7 Q CA 0.032 55.750 55.803 -0.141 0.000 0.885 7 Q CB 0.102 28.784 28.738 -0.093 0.000 0.991 7 Q HN 0.179 nan 8.270 nan 0.000 0.498 8 R N 0.994 121.347 120.500 -0.245 0.000 2.080 8 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 8 R C 2.053 177.914 176.300 -0.732 0.000 1.137 8 R CA 1.409 57.321 56.100 -0.315 0.000 0.943 8 R CB -0.334 29.881 30.300 -0.143 0.000 0.846 8 R HN 0.141 nan 8.270 nan 0.000 0.431 9 R N -0.872 118.920 120.500 -1.181 0.000 2.162 9 R HA -0.191 4.149 4.340 -0.000 0.000 0.245 9 R C 2.263 178.254 176.300 -0.515 0.000 1.129 9 R CA 1.836 57.180 56.100 -1.260 0.000 0.940 9 R CB -1.120 28.814 30.300 -0.610 0.000 0.875 9 R HN 0.472 nan 8.270 nan 0.000 0.437 10 G N 0.774 109.390 108.800 -0.306 0.000 2.532 10 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 10 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 10 G C 1.300 176.132 174.900 -0.113 0.000 1.102 10 G CA 0.840 45.845 45.100 -0.158 0.000 0.742 10 G HN 0.364 nan 8.290 nan 0.000 0.577 11 R N -0.113 120.307 120.500 -0.133 0.000 2.148 11 R HA 0.096 4.436 4.340 -0.000 0.000 0.227 11 R C 1.817 178.113 176.300 -0.007 0.000 1.103 11 R CA 0.490 56.557 56.100 -0.055 0.000 0.983 11 R CB -0.254 30.023 30.300 -0.039 0.000 0.874 11 R HN 0.402 nan 8.270 nan 0.000 0.451 12 G N 2.170 110.974 108.800 0.007 0.000 2.298 12 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 12 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 12 G C 0.234 175.200 174.900 0.111 0.000 1.075 12 G CA 0.490 45.634 45.100 0.073 0.000 0.960 12 G HN 0.460 nan 8.290 nan 0.000 0.502 13 T N -2.855 111.816 114.554 0.195 0.000 2.788 13 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 13 T C 1.700 176.475 174.700 0.126 0.000 0.984 13 T CA 0.698 62.891 62.100 0.155 0.000 0.972 13 T CB 1.599 70.576 68.868 0.183 0.000 1.039 13 T HN 0.920 nan 8.240 nan 0.000 0.530 14 S N 0.487 116.217 115.700 0.050 0.000 2.369 14 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 14 S C 2.085 176.661 174.600 -0.040 0.000 1.043 14 S CA 2.410 60.612 58.200 0.004 0.000 1.074 14 S CB -1.607 61.581 63.200 -0.019 0.000 0.962 14 S HN 0.846 nan 8.310 nan 0.000 0.433 15 T N 0.802 115.281 114.554 -0.125 0.000 2.751 15 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 15 T C 1.069 175.483 174.700 -0.477 0.000 1.045 15 T CA 1.889 63.776 62.100 -0.355 0.000 1.142 15 T CB -0.506 68.005 68.868 -0.594 0.000 0.851 15 T HN 0.565 nan 8.240 nan 0.000 0.474 16 F N 0.168 120.124 119.950 0.009 0.000 2.695 16 F HA 0.348 4.875 4.527 -0.000 0.000 0.303 16 F C 1.377 177.185 175.800 0.012 0.000 1.091 16 F CA -0.520 57.488 58.000 0.014 0.000 1.300 16 F CB 0.110 39.117 39.000 0.012 0.000 1.071 16 F HN -0.201 nan 8.300 nan 0.000 0.578 17 R N 0.696 121.268 120.500 0.121 0.000 2.543 17 R HA 0.671 5.011 4.340 -0.000 0.000 0.268 17 R C -0.098 176.220 176.300 0.030 0.000 1.067 17 R CA -0.472 55.673 56.100 0.075 0.000 1.142 17 R CB 0.846 31.174 30.300 0.046 0.000 1.110 17 R HN 0.080 nan 8.270 nan 0.000 0.549 18 A N 2.476 125.299 122.820 0.006 0.000 2.301 18 A HA 0.340 4.660 4.320 -0.000 0.000 0.312 18 A C -1.998 175.462 177.584 -0.207 0.000 1.182 18 A CA -1.650 50.354 52.037 -0.055 0.000 0.826 18 A CB 0.479 19.490 19.000 0.019 0.000 1.134 18 A HN 0.523 nan 8.150 nan 0.000 0.501 19 P HA 0.007 nan 4.420 nan 0.000 0.251 19 P C 0.721 177.580 177.300 -0.734 0.000 1.624 19 P CA 0.303 63.194 63.100 -0.349 0.000 0.907 19 P CB -0.276 31.250 31.700 -0.289 0.000 1.867 20 S N 1.489 116.841 115.700 -0.580 0.000 2.393 20 S HA -0.229 4.241 4.470 -0.000 0.000 0.234 20 S C 1.802 176.239 174.600 -0.272 0.000 1.064 20 S CA 1.881 59.777 58.200 -0.507 0.000 1.088 20 S CB -1.161 61.961 63.200 -0.131 0.000 0.939 20 S HN 0.647 nan 8.310 nan 0.000 0.448 21 H N 0.505 119.466 119.070 -0.182 0.000 2.541 21 H HA 0.098 4.654 4.556 -0.000 0.000 0.289 21 H C 1.757 177.058 175.328 -0.044 0.000 1.054 21 H CA 1.126 57.127 56.048 -0.078 0.000 1.250 21 H CB -0.315 29.411 29.762 -0.060 0.000 1.369 21 H HN 0.333 nan 8.280 nan 0.000 0.578 22 R N -0.441 119.709 120.500 -0.584 0.000 2.334 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.212 22 R C -0.105 176.211 176.300 0.028 0.000 0.897 22 R CA -0.236 55.665 56.100 -0.331 0.000 1.056 22 R CB 0.429 30.459 30.300 -0.449 0.000 1.046 22 R HN 0.281 nan 8.270 nan 0.000 0.513 23 Y N 0.538 120.774 120.300 -0.107 0.000 2.326 23 Y HA -0.010 4.540 4.550 -0.000 0.000 0.333 23 Y C 1.435 177.314 175.900 -0.033 0.000 1.240 23 Y CA -0.419 57.647 58.100 -0.057 0.000 1.365 23 Y CB 1.139 39.573 38.460 -0.043 0.000 1.289 23 Y HN -0.119 nan 8.280 nan 0.000 0.548 24 K N 1.809 122.271 120.400 0.103 0.000 2.056 24 K HA 0.242 4.562 4.320 -0.000 0.000 0.205 24 K C -0.123 176.498 176.600 0.036 0.000 1.035 24 K CA 0.768 57.084 56.287 0.048 0.000 0.955 24 K CB 0.190 32.696 32.500 0.011 0.000 0.769 24 K HN 0.629 nan 8.250 nan 0.000 0.447 25 A N 0.814 123.637 122.820 0.006 0.000 2.606 25 A HA 0.214 4.534 4.320 -0.000 0.000 0.293 25 A C -1.826 175.747 177.584 -0.018 0.000 1.082 25 A CA -0.726 51.314 52.037 0.004 0.000 0.685 25 A CB 1.444 20.446 19.000 0.003 0.000 1.284 25 A HN 0.169 nan 8.150 nan 0.000 0.408 26 D N 2.304 122.697 120.400 -0.010 0.000 2.468 26 D HA 0.308 4.948 4.640 -0.000 0.000 0.218 26 D C -0.442 175.832 176.300 -0.044 0.000 1.155 26 D CA -0.037 53.947 54.000 -0.027 0.000 0.924 26 D CB 0.000 40.792 40.800 -0.013 0.000 1.029 26 D HN 0.459 nan 8.370 nan 0.000 0.515 27 L N 3.431 124.617 121.223 -0.063 0.000 2.562 27 L HA 0.139 4.479 4.340 -0.000 0.000 0.271 27 L C 0.808 177.614 176.870 -0.107 0.000 1.167 27 L CA 0.596 55.396 54.840 -0.068 0.000 0.917 27 L CB 0.158 42.172 42.059 -0.075 0.000 1.187 27 L HN 0.246 nan 8.230 nan 0.000 0.482 28 E N 1.618 121.761 120.200 -0.095 0.000 2.343 28 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 28 E C -1.123 175.436 176.600 -0.068 0.000 0.910 28 E CA -1.028 55.285 56.400 -0.144 0.000 0.757 28 E CB 1.758 31.403 29.700 -0.093 0.000 1.218 28 E HN 0.434 nan 8.360 nan 0.000 0.435 29 H N 1.676 120.729 119.070 -0.029 0.000 2.897 29 H HA 0.098 4.654 4.556 -0.000 0.000 0.347 29 H C 0.396 175.686 175.328 -0.062 0.000 1.068 29 H CA 0.516 56.547 56.048 -0.029 0.000 1.426 29 H CB 0.440 30.188 29.762 -0.024 0.000 1.410 29 H HN 0.223 nan 8.280 nan 0.000 0.597 30 R N 1.860 122.378 120.500 0.030 0.000 2.738 30 R HA 0.112 4.452 4.340 -0.000 0.000 0.268 30 R C 0.178 176.430 176.300 -0.080 0.000 1.062 30 R CA -0.169 55.862 56.100 -0.115 0.000 1.158 30 R CB 0.673 30.765 30.300 -0.345 0.000 1.046 30 R HN 0.512 nan 8.270 nan 0.000 0.493 31 K N 1.212 121.553 120.400 -0.097 0.000 2.183 31 K HA 0.316 4.636 4.320 -0.000 0.000 0.274 31 K C -0.956 175.594 176.600 -0.084 0.000 1.009 31 K CA -0.461 55.786 56.287 -0.066 0.000 0.888 31 K CB 1.724 34.193 32.500 -0.052 0.000 1.078 31 K HN 0.170 nan 8.250 nan 0.000 0.459 32 V N 3.487 123.364 119.914 -0.061 0.000 2.487 32 V HA 0.050 4.170 4.120 -0.000 0.000 0.298 32 V C 0.467 176.541 176.094 -0.034 0.000 1.028 32 V CA -0.716 61.552 62.300 -0.054 0.000 0.860 32 V CB 1.533 33.327 31.823 -0.048 0.000 0.991 32 V HN 0.762 nan 8.190 nan 0.000 0.427 33 E N 2.074 122.256 120.200 -0.029 0.000 2.049 33 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 33 E C 0.662 177.253 176.600 -0.014 0.000 1.007 33 E CA 1.778 58.166 56.400 -0.019 0.000 0.809 33 E CB 0.101 29.792 29.700 -0.015 0.000 0.749 33 E HN 0.790 nan 8.360 nan 0.000 0.450 34 D N -4.993 115.400 120.400 -0.013 0.000 3.122 34 D HA 0.153 4.793 4.640 -0.000 0.000 0.304 34 D C 0.460 176.757 176.300 -0.005 0.000 1.162 34 D CA 0.547 54.542 54.000 -0.008 0.000 0.715 34 D CB 0.034 40.830 40.800 -0.006 0.000 1.299 34 D HN 0.280 nan 8.370 nan 0.000 0.465 35 G N 1.193 109.992 108.800 -0.001 0.000 2.383 35 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.229 35 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.229 35 G C 0.663 175.566 174.900 0.004 0.000 1.089 35 G CA 1.441 46.542 45.100 0.002 0.000 0.640 35 G HN 1.538 nan 8.290 nan 0.000 0.510 36 D N -2.048 118.354 120.400 0.003 0.000 2.384 36 D HA -0.280 4.360 4.640 -0.000 0.000 0.170 36 D C 2.217 178.529 176.300 0.020 0.000 1.010 36 D CA 3.097 57.102 54.000 0.008 0.000 1.035 36 D CB -1.721 39.084 40.800 0.008 0.000 1.093 36 D HN 1.934 nan 8.370 nan 0.000 0.476 37 V N -0.682 119.244 119.914 0.019 0.000 2.353 37 V HA -0.241 3.879 4.120 -0.000 0.000 0.260 37 V C 1.677 177.800 176.094 0.049 0.000 1.091 37 V CA 1.604 63.921 62.300 0.028 0.000 1.088 37 V CB -1.059 30.777 31.823 0.022 0.000 0.672 37 V HN 0.455 nan 8.190 nan 0.000 0.455 38 I N 2.243 122.845 120.570 0.053 0.000 2.919 38 I HA 0.344 4.514 4.170 -0.000 0.000 0.299 38 I C 0.518 176.739 176.117 0.174 0.000 1.221 38 I CA 1.397 62.759 61.300 0.104 0.000 1.424 38 I CB -1.014 37.012 38.000 0.043 0.000 1.358 38 I HN 0.665 nan 8.210 nan 0.000 0.551 39 A N 5.048 128.003 122.820 0.225 0.000 2.593 39 A HA 0.974 5.294 4.320 -0.000 0.000 0.290 39 A C -0.195 177.447 177.584 0.097 0.000 1.126 39 A CA 0.032 52.164 52.037 0.159 0.000 0.695 39 A CB 2.023 21.060 19.000 0.061 0.000 1.290 39 A HN 0.822 nan 8.150 nan 0.000 0.414 40 G N -1.117 107.571 108.800 -0.187 0.000 2.600 40 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 40 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 40 G C -1.259 173.441 174.900 -0.332 0.000 1.408 40 G CA -0.148 44.690 45.100 -0.438 0.000 0.782 40 G HN 0.905 nan 8.290 nan 0.000 0.482 41 T N 0.142 114.519 114.554 -0.295 0.000 2.863 41 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 41 T C -0.108 174.486 174.700 -0.177 0.000 1.009 41 T CA -0.356 61.633 62.100 -0.185 0.000 0.989 41 T CB 1.889 70.691 68.868 -0.110 0.000 1.004 41 T HN 0.469 nan 8.240 nan 0.000 0.455 42 V N 4.205 124.043 119.914 -0.128 0.000 2.390 42 V HA 0.019 4.139 4.120 -0.000 0.000 0.260 42 V C 1.340 177.394 176.094 -0.067 0.000 1.043 42 V CA 0.284 62.528 62.300 -0.094 0.000 1.047 42 V CB 0.211 31.995 31.823 -0.064 0.000 1.066 42 V HN 0.854 nan 8.190 nan 0.000 0.481 43 V N 3.273 123.150 119.914 -0.062 0.000 3.129 43 V HA 0.107 4.227 4.120 -0.000 0.000 0.259 43 V C 0.542 176.621 176.094 -0.025 0.000 1.116 43 V CA 1.255 63.531 62.300 -0.040 0.000 1.127 43 V CB -0.268 31.534 31.823 -0.034 0.000 0.742 43 V HN 1.033 nan 8.190 nan 0.000 0.474 44 D N -2.063 118.323 120.400 -0.023 0.000 2.798 44 D HA 0.258 4.898 4.640 -0.000 0.000 0.265 44 D C -1.978 174.317 176.300 -0.008 0.000 1.223 44 D CA -0.506 53.487 54.000 -0.012 0.000 0.743 44 D CB 1.167 41.964 40.800 -0.005 0.000 1.276 44 D HN -0.187 nan 8.370 nan 0.000 0.421 45 I N 2.161 122.730 120.570 -0.001 0.000 2.418 45 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 45 I C 0.164 176.291 176.117 0.015 0.000 1.008 45 I CA -0.450 60.852 61.300 0.004 0.000 1.104 45 I CB 1.079 39.081 38.000 0.003 0.000 1.264 45 I HN 0.364 nan 8.210 nan 0.000 0.438 46 E N 3.408 123.619 120.200 0.019 0.000 2.299 46 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 46 E C -1.073 175.562 176.600 0.058 0.000 0.944 46 E CA -0.936 55.489 56.400 0.040 0.000 0.815 46 E CB 2.140 31.859 29.700 0.032 0.000 1.252 46 E HN 0.501 nan 8.360 nan 0.000 0.418 47 H N 0.571 119.631 119.070 -0.016 0.000 2.562 47 H HA 0.130 4.686 4.556 -0.000 0.000 0.314 47 H C -1.114 174.195 175.328 -0.031 0.000 1.079 47 H CA -0.375 55.660 56.048 -0.022 0.000 1.349 47 H CB 0.808 30.560 29.762 -0.017 0.000 1.432 47 H HN 0.204 nan 8.280 nan 0.000 0.479 48 D N 5.851 125.959 120.400 -0.486 0.000 2.396 48 D HA 0.164 4.804 4.640 -0.000 0.000 0.225 48 D C -1.779 174.188 176.300 -0.555 0.000 1.121 48 D CA -2.587 51.182 54.000 -0.385 0.000 0.853 48 D CB 1.660 42.293 40.800 -0.277 0.000 1.043 48 D HN 0.465 nan 8.370 nan 0.000 0.500 49 P HA -0.088 nan 4.420 nan 0.000 0.221 49 P C 0.627 177.790 177.300 -0.227 0.000 1.145 49 P CA 0.864 63.907 63.100 -0.095 0.000 0.795 49 P CB 0.390 32.147 31.700 0.095 0.000 0.775 50 A N -0.724 121.771 122.820 -0.542 0.000 2.081 50 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 50 A C 1.858 179.217 177.584 -0.376 0.000 1.158 50 A CA 0.678 52.241 52.037 -0.790 0.000 0.724 50 A CB -0.235 18.001 19.000 -1.274 0.000 0.826 50 A HN 0.105 nan 8.150 nan 0.000 0.463 51 R N -1.397 118.921 120.500 -0.304 0.000 2.531 51 R HA 0.255 4.595 4.340 -0.000 0.000 0.316 51 R C 0.243 176.446 176.300 -0.162 0.000 0.955 51 R CA 0.559 56.540 56.100 -0.198 0.000 1.120 51 R CB 0.332 30.524 30.300 -0.179 0.000 1.361 51 R HN 0.244 nan 8.270 nan 0.000 0.534 52 S N 0.220 115.790 115.700 -0.216 0.000 3.402 52 S HA -0.226 4.244 4.470 -0.000 0.000 0.329 52 S C 0.015 174.543 174.600 -0.119 0.000 1.194 52 S CA 1.021 59.146 58.200 -0.125 0.000 0.951 52 S CB -0.989 62.217 63.200 0.010 0.000 0.975 52 S HN 0.648 nan 8.310 nan 0.000 0.574 53 A N 0.821 123.522 122.820 -0.198 0.000 2.423 53 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 53 A C -2.652 174.853 177.584 -0.131 0.000 1.104 53 A CA -1.896 50.075 52.037 -0.111 0.000 0.757 53 A CB 1.284 20.235 19.000 -0.082 0.000 1.313 53 A HN 0.128 nan 8.150 nan 0.000 0.423 54 P HA 0.363 nan 4.420 nan 0.000 0.272 54 P C -0.760 176.511 177.300 -0.047 0.000 1.230 54 P CA 0.015 63.095 63.100 -0.033 0.000 0.788 54 P CB 1.236 32.934 31.700 -0.002 0.000 0.949 55 V N 0.846 120.740 119.914 -0.033 0.000 2.888 55 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 55 V C -0.707 175.381 176.094 -0.010 0.000 1.114 55 V CA -0.884 61.398 62.300 -0.029 0.000 0.940 55 V CB 2.176 33.970 31.823 -0.048 0.000 1.021 55 V HN 0.782 nan 8.190 nan 0.000 0.426 56 A N 4.306 127.125 122.820 -0.002 0.000 2.274 56 A HA 0.880 5.200 4.320 -0.000 0.000 0.309 56 A C 0.201 177.786 177.584 0.003 0.000 1.226 56 A CA 0.080 52.116 52.037 -0.002 0.000 0.853 56 A CB 1.021 20.018 19.000 -0.005 0.000 1.146 56 A HN 1.565 nan 8.150 nan 0.000 0.518 57 A N 2.573 125.391 122.820 -0.003 0.000 2.362 57 A HA 0.579 4.899 4.320 -0.000 0.000 0.276 57 A C -0.167 177.400 177.584 -0.029 0.000 1.153 57 A CA -0.141 51.896 52.037 0.000 0.000 0.813 57 A CB 0.116 19.117 19.000 0.001 0.000 1.081 57 A HN 1.043 nan 8.150 nan 0.000 0.507 58 V N 2.639 122.534 119.914 -0.032 0.000 2.823 58 V HA 0.394 4.514 4.120 -0.000 0.000 0.312 58 V C -0.155 175.850 176.094 -0.149 0.000 1.072 58 V CA -0.675 61.532 62.300 -0.154 0.000 0.937 58 V CB 2.067 33.709 31.823 -0.301 0.000 1.013 58 V HN 0.963 nan 8.190 nan 0.000 0.430 59 E N 2.534 122.596 120.200 -0.230 0.000 2.114 59 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 59 E C -1.450 175.016 176.600 -0.223 0.000 0.896 59 E CA -0.324 56.004 56.400 -0.120 0.000 0.750 59 E CB 1.489 31.150 29.700 -0.064 0.000 1.121 59 E HN 0.475 nan 8.360 nan 0.000 0.413 60 F N 1.288 121.241 119.950 0.005 0.000 2.370 60 F HA 0.128 4.655 4.527 -0.000 0.000 0.324 60 F C 1.890 177.692 175.800 0.004 0.000 1.116 60 F CA -0.188 57.814 58.000 0.005 0.000 1.123 60 F CB 0.761 39.764 39.000 0.006 0.000 1.238 60 F HN 0.526 nan 8.300 nan 0.000 0.536 61 E N 0.498 120.813 120.200 0.192 0.000 2.049 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 61 E C 1.118 177.776 176.600 0.096 0.000 1.007 61 E CA 1.658 58.122 56.400 0.106 0.000 0.809 61 E CB -0.264 29.491 29.700 0.092 0.000 0.749 61 E HN 0.619 nan 8.360 nan 0.000 0.450 62 D N -0.486 119.979 120.400 0.109 0.000 2.396 62 D HA -0.034 4.606 4.640 -0.000 0.000 0.255 62 D C 1.155 177.496 176.300 0.069 0.000 1.224 62 D CA 0.844 54.886 54.000 0.069 0.000 0.894 62 D CB -0.004 40.822 40.800 0.044 0.000 0.939 62 D HN 0.373 nan 8.370 nan 0.000 0.506 63 G N 0.338 109.190 108.800 0.085 0.000 2.304 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 63 G C 0.048 175.004 174.900 0.093 0.000 1.014 63 G CA 0.155 45.299 45.100 0.073 0.000 0.619 63 G HN 0.476 nan 8.290 nan 0.000 0.525 64 D N 0.923 121.395 120.400 0.120 0.000 2.493 64 D HA 0.336 4.976 4.640 -0.000 0.000 0.240 64 D C 0.701 177.129 176.300 0.214 0.000 1.142 64 D CA 0.494 54.572 54.000 0.130 0.000 0.872 64 D CB 0.909 41.752 40.800 0.072 0.000 1.173 64 D HN 0.373 nan 8.370 nan 0.000 0.467 65 R N 2.799 123.386 120.500 0.146 0.000 2.337 65 R HA 0.369 4.709 4.340 -0.000 0.000 0.319 65 R C -1.028 175.352 176.300 0.133 0.000 0.954 65 R CA -0.487 55.694 56.100 0.136 0.000 0.840 65 R CB 0.574 30.918 30.300 0.073 0.000 1.164 65 R HN 0.348 nan 8.270 nan 0.000 0.472 66 R N 3.623 124.233 120.500 0.184 0.000 2.698 66 R HA 0.465 4.805 4.340 -0.000 0.000 0.275 66 R C -0.635 175.743 176.300 0.129 0.000 1.001 66 R CA -0.951 55.236 56.100 0.145 0.000 0.896 66 R CB 1.917 32.310 30.300 0.156 0.000 1.218 66 R HN 0.362 nan 8.270 nan 0.000 0.462 67 L N 2.242 123.512 121.223 0.078 0.000 2.453 67 L HA 0.474 4.814 4.340 -0.000 0.000 0.261 67 L C -0.031 176.879 176.870 0.068 0.000 1.179 67 L CA -0.199 54.674 54.840 0.053 0.000 0.813 67 L CB 0.611 42.684 42.059 0.023 0.000 1.110 67 L HN 0.484 nan 8.230 nan 0.000 0.466 68 I N 1.644 122.245 120.570 0.052 0.000 2.802 68 I HA 0.145 4.315 4.170 -0.000 0.000 0.298 68 I C -0.875 175.260 176.117 0.031 0.000 1.176 68 I CA -0.924 60.415 61.300 0.065 0.000 1.025 68 I CB 2.555 40.622 38.000 0.112 0.000 1.243 68 I HN 0.280 nan 8.210 nan 0.000 0.424 69 L N 6.493 127.731 121.223 0.026 0.000 2.678 69 L HA 0.275 4.615 4.340 -0.000 0.000 0.276 69 L C 0.211 177.096 176.870 0.024 0.000 1.142 69 L CA 0.101 54.944 54.840 0.005 0.000 0.961 69 L CB -0.302 41.754 42.059 -0.006 0.000 1.291 69 L HN 0.574 nan 8.230 nan 0.000 0.476 70 A N 8.292 131.116 122.820 0.008 0.000 2.350 70 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 70 A C -2.256 175.333 177.584 0.009 0.000 1.231 70 A CA -1.086 50.957 52.037 0.010 0.000 0.883 70 A CB -0.532 18.468 19.000 0.000 0.000 1.133 70 A HN 0.690 nan 8.150 nan 0.000 0.533 71 P HA 0.226 nan 4.420 nan 0.000 0.276 71 P C -0.061 177.244 177.300 0.008 0.000 1.244 71 P CA -0.646 62.464 63.100 0.016 0.000 0.801 71 P CB 0.563 32.277 31.700 0.024 0.000 1.006 72 E N 0.687 120.891 120.200 0.007 0.000 2.437 72 E HA 0.196 4.546 4.350 -0.000 0.000 0.263 72 E C 0.866 177.467 176.600 0.003 0.000 1.030 72 E CA 0.894 57.296 56.400 0.003 0.000 0.934 72 E CB -0.486 29.216 29.700 0.002 0.000 0.943 72 E HN 0.749 nan 8.360 nan 0.000 0.444 73 G N 2.252 111.052 108.800 0.000 0.000 2.157 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 73 G C -0.111 174.787 174.900 -0.003 0.000 0.979 73 G CA 0.120 45.219 45.100 -0.001 0.000 0.650 73 G HN 0.471 nan 8.290 nan 0.000 0.529 74 V N 0.536 120.448 119.914 -0.004 0.000 2.439 74 V HA 0.808 4.928 4.120 -0.000 0.000 0.282 74 V C 0.982 177.070 176.094 -0.010 0.000 1.039 74 V CA 0.338 62.633 62.300 -0.008 0.000 0.913 74 V CB 1.426 33.245 31.823 -0.007 0.000 0.983 74 V HN 0.784 nan 8.190 nan 0.000 0.460 75 G N 2.680 111.471 108.800 -0.014 0.000 3.042 75 G HA2 0.617 4.577 3.960 -0.000 0.000 0.278 75 G HA3 0.617 4.577 3.960 -0.000 0.000 0.278 75 G C -0.913 173.975 174.900 -0.021 0.000 1.371 75 G CA -0.739 44.352 45.100 -0.015 0.000 1.009 75 G HN 0.518 nan 8.290 nan 0.000 0.523 76 V N 0.684 120.586 119.914 -0.019 0.000 2.572 76 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 76 V C 1.499 177.577 176.094 -0.026 0.000 1.039 76 V CA 1.609 63.894 62.300 -0.024 0.000 1.055 76 V CB 0.267 32.078 31.823 -0.019 0.000 0.969 76 V HN 1.915 nan 8.190 nan 0.000 0.482 77 G N 4.067 112.847 108.800 -0.034 0.000 2.424 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.207 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.207 77 G C -0.065 174.812 174.900 -0.040 0.000 1.061 77 G CA -0.087 44.993 45.100 -0.033 0.000 0.657 77 G HN 0.699 nan 8.290 nan 0.000 0.508 78 D N 1.627 122.004 120.400 -0.038 0.000 2.515 78 D HA 0.404 5.044 4.640 -0.000 0.000 0.232 78 D C 0.461 176.726 176.300 -0.057 0.000 1.157 78 D CA 0.793 54.769 54.000 -0.040 0.000 0.871 78 D CB 0.643 41.423 40.800 -0.033 0.000 1.200 78 D HN 0.558 nan 8.370 nan 0.000 0.466 79 E N 1.655 121.825 120.200 -0.050 0.000 2.145 79 E HA 0.379 4.729 4.350 -0.000 0.000 0.270 79 E C -0.966 175.603 176.600 -0.052 0.000 0.906 79 E CA -0.616 55.747 56.400 -0.062 0.000 0.761 79 E CB 0.614 30.287 29.700 -0.044 0.000 1.116 79 E HN 0.332 nan 8.360 nan 0.000 0.408 80 L N 2.944 124.123 121.223 -0.074 0.000 2.332 80 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 80 L C -0.131 176.741 176.870 0.003 0.000 1.016 80 L CA -0.895 53.925 54.840 -0.034 0.000 0.809 80 L CB 1.723 43.758 42.059 -0.040 0.000 1.280 80 L HN 0.543 nan 8.230 nan 0.000 0.447 81 Q N 0.692 120.519 119.800 0.044 0.000 2.379 81 Q HA 0.661 5.001 4.340 -0.000 0.000 0.278 81 Q C -1.647 174.403 176.000 0.084 0.000 1.068 81 Q CA -0.795 55.054 55.803 0.077 0.000 0.816 81 Q CB 3.405 32.169 28.738 0.043 0.000 1.387 81 Q HN 0.295 nan 8.270 nan 0.000 0.413 82 V N 0.794 120.770 119.914 0.103 0.000 2.525 82 V HA 0.940 5.060 4.120 -0.000 0.000 0.299 82 V C -0.052 176.052 176.094 0.017 0.000 1.034 82 V CA -0.284 62.045 62.300 0.049 0.000 0.863 82 V CB 1.473 33.334 31.823 0.063 0.000 0.999 82 V HN 0.956 nan 8.190 nan 0.000 0.423 83 G N 2.492 111.288 108.800 -0.006 0.000 2.347 83 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 83 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 83 G C -0.035 174.861 174.900 -0.006 0.000 1.481 83 G CA -0.060 45.035 45.100 -0.007 0.000 0.914 83 G HN 0.472 nan 8.290 nan 0.000 0.638 84 V N 0.062 119.973 119.914 -0.004 0.000 2.568 84 V HA -0.073 4.047 4.120 -0.000 0.000 0.253 84 V C 1.539 177.636 176.094 0.005 0.000 1.072 84 V CA 2.298 64.599 62.300 0.001 0.000 1.084 84 V CB -0.262 31.563 31.823 0.003 0.000 0.676 84 V HN 0.681 nan 8.190 nan 0.000 0.469 85 D N 0.192 120.596 120.400 0.006 0.000 2.427 85 D HA 0.339 4.979 4.640 -0.000 0.000 0.224 85 D C 0.704 177.010 176.300 0.009 0.000 1.157 85 D CA 0.332 54.337 54.000 0.007 0.000 0.828 85 D CB 0.412 41.216 40.800 0.007 0.000 0.974 85 D HN 0.450 nan 8.370 nan 0.000 0.498 86 A N 0.950 123.775 122.820 0.008 0.000 2.477 86 A HA 0.080 4.400 4.320 -0.000 0.000 0.246 86 A C 0.779 178.368 177.584 0.008 0.000 1.078 86 A CA -0.195 51.848 52.037 0.011 0.000 0.770 86 A CB 0.751 19.757 19.000 0.010 0.000 1.011 86 A HN 0.143 nan 8.150 nan 0.000 0.494 87 E N 0.740 120.945 120.200 0.008 0.000 2.478 87 E HA 0.068 4.418 4.350 -0.000 0.000 0.262 87 E C -0.560 176.043 176.600 0.006 0.000 1.243 87 E CA 0.168 56.571 56.400 0.006 0.000 1.039 87 E CB 0.217 29.920 29.700 0.004 0.000 0.983 87 E HN 0.560 nan 8.360 nan 0.000 0.479 88 I N 2.404 122.976 120.570 0.005 0.000 2.517 88 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 88 I C -0.307 175.813 176.117 0.005 0.000 1.149 88 I CA -0.203 61.100 61.300 0.006 0.000 1.189 88 I CB 0.309 38.312 38.000 0.006 0.000 1.641 88 I HN 0.298 nan 8.210 nan 0.000 0.560 89 A N 4.677 127.501 122.820 0.005 0.000 2.384 89 A HA 0.859 5.179 4.320 -0.000 0.000 0.312 89 A C -2.716 174.872 177.584 0.007 0.000 1.113 89 A CA -1.798 50.241 52.037 0.005 0.000 0.779 89 A CB 1.029 20.030 19.000 0.002 0.000 1.307 89 A HN 0.131 nan 8.150 nan 0.000 0.436 90 P HA 0.308 nan 4.420 nan 0.000 0.266 90 P C 1.045 178.351 177.300 0.010 0.000 1.195 90 P CA 2.070 65.176 63.100 0.010 0.000 0.768 90 P CB 0.695 32.400 31.700 0.008 0.000 0.838 91 G N 1.369 110.179 108.800 0.017 0.000 2.258 91 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.233 91 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.233 91 G C 0.333 175.248 174.900 0.025 0.000 1.006 91 G CA -0.272 44.840 45.100 0.020 0.000 0.620 91 G HN 0.548 nan 8.290 nan 0.000 0.511 92 N N 0.915 119.625 118.700 0.017 0.000 2.515 92 N HA 0.626 5.366 4.740 -0.000 0.000 0.279 92 N C -0.321 175.186 175.510 -0.005 0.000 1.164 92 N CA 0.439 53.498 53.050 0.015 0.000 0.982 92 N CB 1.268 39.761 38.487 0.012 0.000 1.170 92 N HN 0.165 nan 8.380 nan 0.000 0.474 93 T N 2.155 116.693 114.554 -0.028 0.000 2.807 93 T HA 0.732 5.082 4.350 -0.000 0.000 0.279 93 T C -0.622 174.018 174.700 -0.101 0.000 0.993 93 T CA -0.659 61.374 62.100 -0.112 0.000 0.970 93 T CB 0.198 68.920 68.868 -0.243 0.000 0.950 93 T HN 0.400 nan 8.240 nan 0.000 0.441 94 L N 0.814 121.978 121.223 -0.097 0.000 2.653 94 L HA 0.707 5.047 4.340 -0.000 0.000 0.257 94 L C -3.035 173.808 176.870 -0.045 0.000 0.969 94 L CA -2.805 52.000 54.840 -0.059 0.000 0.869 94 L CB 1.676 43.723 42.059 -0.020 0.000 1.439 94 L HN 0.259 nan 8.230 nan 0.000 0.414 95 P HA 0.047 nan 4.420 nan 0.000 0.265 95 P C 0.964 178.266 177.300 0.004 0.000 1.187 95 P CA -0.003 63.090 63.100 -0.011 0.000 0.766 95 P CB 1.009 32.707 31.700 -0.003 0.000 0.820 96 L N 2.004 123.220 121.223 -0.011 0.000 2.197 96 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 96 L C 2.521 179.361 176.870 -0.050 0.000 1.095 96 L CA 1.938 56.757 54.840 -0.035 0.000 0.764 96 L CB -0.869 41.142 42.059 -0.079 0.000 0.897 96 L HN 0.436 nan 8.230 nan 0.000 0.436 97 A N -0.208 122.605 122.820 -0.011 0.000 1.855 97 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 97 A C 2.052 179.827 177.584 0.318 0.000 1.191 97 A CA 1.291 53.400 52.037 0.120 0.000 0.613 97 A CB -0.291 18.751 19.000 0.070 0.000 0.829 97 A HN 0.346 nan 8.150 nan 0.000 0.442 98 E N 0.087 120.372 120.200 0.142 0.000 2.515 98 E HA -0.002 4.348 4.350 -0.000 0.000 0.201 98 E C 0.117 176.773 176.600 0.095 0.000 1.071 98 E CA 0.186 56.643 56.400 0.095 0.000 0.880 98 E CB -0.243 29.484 29.700 0.045 0.000 0.828 98 E HN 0.460 nan 8.360 nan 0.000 0.540 99 I N 3.534 124.197 120.570 0.155 0.000 2.396 99 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 99 I C -2.142 174.061 176.117 0.143 0.000 0.999 99 I CA -2.767 58.609 61.300 0.125 0.000 1.310 99 I CB 0.747 38.814 38.000 0.113 0.000 1.404 99 I HN -0.259 nan 8.210 nan 0.000 0.496 100 P HA 0.165 nan 4.420 nan 0.000 0.276 100 P C -0.439 176.884 177.300 0.038 0.000 1.235 100 P CA -0.385 62.704 63.100 -0.018 0.000 0.772 100 P CB 0.620 32.306 31.700 -0.023 0.000 0.871 101 E N 1.353 121.564 120.200 0.019 0.000 2.436 101 E HA 0.208 4.558 4.350 -0.000 0.000 0.262 101 E C 1.214 177.839 176.600 0.041 0.000 1.063 101 E CA 0.533 56.984 56.400 0.085 0.000 0.944 101 E CB -0.235 29.513 29.700 0.079 0.000 0.950 101 E HN 0.783 nan 8.360 nan 0.000 0.444 102 G N 0.661 109.486 108.800 0.043 0.000 2.176 102 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 102 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 102 G C 0.123 175.038 174.900 0.024 0.000 0.979 102 G CA 0.126 45.241 45.100 0.025 0.000 0.641 102 G HN 0.366 nan 8.290 nan 0.000 0.530 103 V N 1.684 121.617 119.914 0.032 0.000 2.481 103 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 103 V C -1.807 174.305 176.094 0.029 0.000 1.042 103 V CA -1.768 60.549 62.300 0.028 0.000 0.928 103 V CB 1.735 33.576 31.823 0.031 0.000 0.986 103 V HN 0.077 nan 8.190 nan 0.000 0.462 104 P HA 0.315 nan 4.420 nan 0.000 0.271 104 P C -0.906 176.412 177.300 0.030 0.000 1.220 104 P CA 0.152 63.267 63.100 0.024 0.000 0.768 104 P CB 0.798 32.509 31.700 0.019 0.000 0.848 105 V N 3.073 123.009 119.914 0.036 0.000 3.078 105 V HA 0.628 4.748 4.120 -0.000 0.000 0.311 105 V C 0.070 176.199 176.094 0.058 0.000 1.138 105 V CA -0.514 61.814 62.300 0.046 0.000 1.007 105 V CB 2.218 34.071 31.823 0.050 0.000 1.045 105 V HN 0.848 nan 8.190 nan 0.000 0.432 106 C N 0.983 120.327 119.300 0.073 0.000 3.154 106 C HA 0.824 5.284 4.460 -0.000 0.000 0.312 106 C C 0.264 175.325 174.990 0.119 0.000 1.349 106 C CA -0.850 58.218 59.018 0.083 0.000 1.518 106 C CB 1.175 28.952 27.740 0.062 0.000 1.934 106 C HN 1.157 nan 8.230 nan 0.000 0.462 107 N N 0.077 118.838 118.700 0.103 0.000 2.688 107 N HA -0.151 4.589 4.740 -0.000 0.000 0.258 107 N C -0.531 175.083 175.510 0.174 0.000 1.016 107 N CA 0.804 53.904 53.050 0.083 0.000 0.747 107 N CB -1.003 37.524 38.487 0.065 0.000 0.895 107 N HN 0.838 nan 8.380 nan 0.000 0.543 108 V N 1.093 121.115 119.914 0.180 0.000 2.583 108 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 108 V C 1.087 177.272 176.094 0.152 0.000 1.051 108 V CA -0.480 61.953 62.300 0.221 0.000 1.010 108 V CB 1.263 33.254 31.823 0.281 0.000 0.988 108 V HN 0.277 nan 8.190 nan 0.000 0.478 109 E N 2.152 122.435 120.200 0.139 0.000 2.383 109 E HA 0.123 4.473 4.350 -0.000 0.000 0.264 109 E C 0.782 177.423 176.600 0.069 0.000 1.050 109 E CA -0.040 56.380 56.400 0.033 0.000 0.896 109 E CB 0.983 30.727 29.700 0.073 0.000 0.982 109 E HN 0.662 nan 8.360 nan 0.000 0.424 110 S N 1.192 116.851 115.700 -0.067 0.000 2.439 110 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 110 S C 0.461 175.123 174.600 0.103 0.000 1.029 110 S CA 0.567 58.835 58.200 0.114 0.000 0.946 110 S CB 0.272 63.433 63.200 -0.066 0.000 0.797 110 S HN 0.518 nan 8.310 nan 0.000 0.504 111 S N 1.864 117.583 115.700 0.033 0.000 2.575 111 S HA 0.540 5.010 4.470 -0.000 0.000 0.278 111 S C -3.261 171.352 174.600 0.021 0.000 1.139 111 S CA -1.469 56.750 58.200 0.032 0.000 0.954 111 S CB 1.860 65.071 63.200 0.018 0.000 1.054 111 S HN 0.125 nan 8.310 nan 0.000 0.483 112 P HA 0.087 nan 4.420 nan 0.000 0.257 112 P C 1.142 178.452 177.300 0.016 0.000 1.144 112 P CA 2.023 65.136 63.100 0.022 0.000 0.761 112 P CB -0.298 31.410 31.700 0.015 0.000 0.734 113 G N 3.900 112.715 108.800 0.025 0.000 2.213 113 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 113 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 113 G C 0.578 175.480 174.900 0.005 0.000 0.991 113 G CA 0.401 45.511 45.100 0.017 0.000 0.629 113 G HN 0.578 nan 8.290 nan 0.000 0.517 114 D N 0.308 120.703 120.400 -0.008 0.000 2.378 114 D HA 0.349 4.989 4.640 -0.000 0.000 0.222 114 D C 1.938 178.199 176.300 -0.065 0.000 0.980 114 D CA 1.264 55.238 54.000 -0.043 0.000 0.907 114 D CB -0.664 40.095 40.800 -0.069 0.000 0.899 114 D HN 1.714 nan 8.370 nan 0.000 0.527 115 G N -1.030 107.751 108.800 -0.032 0.000 2.136 115 G HA2 0.091 4.051 3.960 -0.000 0.000 0.242 115 G HA3 0.091 4.051 3.960 -0.000 0.000 0.242 115 G C 0.701 175.397 174.900 -0.339 0.000 0.989 115 G CA 0.135 45.173 45.100 -0.103 0.000 0.682 115 G HN 1.401 nan 8.290 nan 0.000 0.522 116 G N -1.417 107.245 108.800 -0.230 0.000 3.190 116 G HA2 0.278 4.238 3.960 -0.000 0.000 0.686 116 G HA3 0.278 4.238 3.960 -0.000 0.000 0.686 116 G C 0.160 174.885 174.900 -0.293 0.000 1.033 116 G CA 0.530 45.459 45.100 -0.285 0.000 0.797 116 G HN 0.776 nan 8.290 nan 0.000 0.567 117 K N 1.023 121.198 120.400 -0.375 0.000 2.485 117 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 117 K C 0.966 177.314 176.600 -0.420 0.000 1.352 117 K CA 0.511 56.477 56.287 -0.536 0.000 0.953 117 K CB 0.313 32.226 32.500 -0.978 0.000 1.387 117 K HN 0.471 nan 8.250 nan 0.000 0.512 118 F N 1.902 121.844 119.950 -0.013 0.000 2.371 118 F HA 0.444 4.971 4.527 -0.000 0.000 0.329 118 F C 0.753 176.552 175.800 -0.002 0.000 1.107 118 F CA -0.752 57.245 58.000 -0.005 0.000 1.137 118 F CB 0.637 39.639 39.000 0.003 0.000 1.214 118 F HN 0.096 nan 8.300 nan 0.000 0.536 119 A N 2.575 125.522 122.820 0.213 0.000 1.679 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 119 A C 0.597 178.221 177.584 0.068 0.000 1.286 119 A CA 0.681 52.784 52.037 0.110 0.000 0.693 119 A CB -0.943 18.117 19.000 0.100 0.000 1.179 119 A HN 0.914 nan 8.150 nan 0.000 0.226 120 R N 0.228 120.750 120.500 0.037 0.000 2.526 120 R HA 0.433 4.773 4.340 -0.000 0.000 0.346 120 R C 0.625 176.920 176.300 -0.009 0.000 0.926 120 R CA 0.327 56.430 56.100 0.004 0.000 1.147 120 R CB 0.241 30.526 30.300 -0.026 0.000 1.629 120 R HN 1.334 nan 8.270 nan 0.000 0.516 121 A N 1.512 124.333 122.820 0.002 0.000 2.271 121 A HA 0.481 4.801 4.320 -0.000 0.000 0.288 121 A C 0.263 177.843 177.584 -0.007 0.000 1.094 121 A CA -0.270 51.762 52.037 -0.008 0.000 0.828 121 A CB 0.577 19.579 19.000 0.003 0.000 1.091 121 A HN 0.157 nan 8.150 nan 0.000 0.493 122 S N 0.277 115.968 115.700 -0.015 0.000 2.885 122 S HA 0.294 4.764 4.470 -0.000 0.000 0.334 122 S C 1.434 176.030 174.600 -0.006 0.000 1.224 122 S CA 1.202 59.394 58.200 -0.014 0.000 1.080 122 S CB -0.493 62.697 63.200 -0.017 0.000 0.801 122 S HN 2.227 nan 8.310 nan 0.000 0.510 123 G N 1.683 110.480 108.800 -0.004 0.000 2.180 123 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 123 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 123 G C 0.316 175.219 174.900 0.005 0.000 0.989 123 G CA 0.446 45.546 45.100 -0.000 0.000 0.692 123 G HN 1.309 nan 8.290 nan 0.000 0.526 124 V N -2.175 117.744 119.914 0.009 0.000 3.262 124 V HA 0.939 5.059 4.120 -0.000 0.000 0.313 124 V C -0.072 176.034 176.094 0.021 0.000 1.070 124 V CA -0.466 61.843 62.300 0.015 0.000 1.049 124 V CB 1.830 33.665 31.823 0.020 0.000 1.157 124 V HN 1.443 nan 8.190 nan 0.000 0.454 125 N N -0.567 118.147 118.700 0.023 0.000 2.815 125 N HA 0.680 5.420 4.740 -0.000 0.000 0.253 125 N C -0.897 174.628 175.510 0.026 0.000 1.202 125 N CA -0.083 52.984 53.050 0.028 0.000 0.925 125 N CB 1.360 39.861 38.487 0.023 0.000 1.622 125 N HN 1.175 nan 8.380 nan 0.000 0.497 126 A N 0.295 123.135 122.820 0.033 0.000 2.242 126 A HA 0.740 5.059 4.320 -0.000 0.000 0.304 126 A C -0.582 177.012 177.584 0.016 0.000 1.100 126 A CA -0.194 51.856 52.037 0.021 0.000 0.860 126 A CB 0.826 19.846 19.000 0.034 0.000 1.168 126 A HN 0.730 nan 8.150 nan 0.000 0.503 127 Q N -0.096 119.708 119.800 0.007 0.000 2.337 127 Q HA 0.478 4.818 4.340 -0.000 0.000 0.260 127 Q C -1.738 174.268 176.000 0.011 0.000 0.982 127 Q CA -0.391 55.418 55.803 0.011 0.000 0.734 127 Q CB 1.229 29.970 28.738 0.005 0.000 1.272 127 Q HN 0.653 nan 8.270 nan 0.000 0.461 128 L N 5.548 126.785 121.223 0.024 0.000 2.433 128 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 128 L C -0.572 176.323 176.870 0.043 0.000 1.128 128 L CA 0.750 55.609 54.840 0.030 0.000 0.875 128 L CB 0.094 42.185 42.059 0.055 0.000 1.171 128 L HN 0.967 nan 8.230 nan 0.000 0.463 129 L N 2.574 123.816 121.223 0.031 0.000 2.379 129 L HA 0.258 4.598 4.340 -0.000 0.000 0.190 129 L C 0.573 177.481 176.870 0.063 0.000 1.111 129 L CA 0.171 55.033 54.840 0.037 0.000 0.820 129 L CB -0.304 41.764 42.059 0.015 0.000 1.046 129 L HN 0.498 nan 8.230 nan 0.000 0.485 130 T N -1.066 113.518 114.554 0.050 0.000 2.895 130 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 130 T C -0.913 173.835 174.700 0.080 0.000 1.014 130 T CA -0.362 61.780 62.100 0.070 0.000 1.037 130 T CB 2.031 70.919 68.868 0.032 0.000 1.006 130 T HN 0.035 nan 8.240 nan 0.000 0.468 131 H N 0.582 119.652 119.070 0.000 0.000 2.850 131 H HA 0.782 5.338 4.556 -0.000 0.000 0.297 131 H C -0.196 175.133 175.328 0.002 0.000 1.508 131 H CA -0.163 55.886 56.048 0.002 0.000 1.513 131 H CB 1.298 31.061 29.762 0.002 0.000 1.803 131 H HN 0.647 nan 8.280 nan 0.000 0.830 132 D N -1.573 118.904 120.400 0.128 0.000 3.105 132 D HA 0.002 4.642 4.640 -0.000 0.000 0.297 132 D C -0.043 176.289 176.300 0.052 0.000 1.148 132 D CA -0.463 53.577 54.000 0.067 0.000 0.721 132 D CB 0.660 41.475 40.800 0.025 0.000 1.295 132 D HN 0.566 nan 8.370 nan 0.000 0.457 133 R N 0.016 120.538 120.500 0.036 0.000 2.254 133 R HA 0.204 4.544 4.340 -0.000 0.000 0.195 133 R C 1.316 177.623 176.300 0.012 0.000 0.957 133 R CA 0.487 56.604 56.100 0.028 0.000 1.024 133 R CB 0.303 30.618 30.300 0.024 0.000 0.952 133 R HN 0.287 nan 8.270 nan 0.000 0.484 134 N N -0.327 118.376 118.700 0.006 0.000 2.606 134 N HA 0.018 4.758 4.740 -0.000 0.000 0.208 134 N C -0.034 175.469 175.510 -0.012 0.000 1.046 134 N CA 0.394 53.443 53.050 -0.001 0.000 0.891 134 N CB 0.829 39.317 38.487 0.002 0.000 1.344 134 N HN -0.085 nan 8.380 nan 0.000 0.437 135 V N 0.853 120.757 119.914 -0.017 0.000 2.604 135 V HA 0.764 4.884 4.120 -0.000 0.000 0.305 135 V C -1.418 174.640 176.094 -0.060 0.000 1.043 135 V CA -0.770 61.512 62.300 -0.030 0.000 0.888 135 V CB 1.526 33.338 31.823 -0.019 0.000 0.995 135 V HN 0.211 nan 8.190 nan 0.000 0.429 136 A N 6.181 128.951 122.820 -0.083 0.000 2.273 136 A HA 0.741 5.061 4.320 -0.000 0.000 0.315 136 A C -0.724 176.810 177.584 -0.084 0.000 1.256 136 A CA -0.469 51.484 52.037 -0.139 0.000 0.851 136 A CB 1.153 20.043 19.000 -0.184 0.000 1.172 136 A HN 0.968 nan 8.150 nan 0.000 0.508 137 V N 3.915 123.791 119.914 -0.064 0.000 2.385 137 V HA 0.333 4.453 4.120 -0.000 0.000 0.269 137 V C -0.122 175.948 176.094 -0.040 0.000 1.043 137 V CA -0.199 62.075 62.300 -0.043 0.000 0.906 137 V CB 0.975 32.783 31.823 -0.025 0.000 0.995 137 V HN 0.590 nan 8.190 nan 0.000 0.467 138 V N 5.169 125.053 119.914 -0.051 0.000 2.487 138 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 138 V C 0.062 176.117 176.094 -0.064 0.000 1.028 138 V CA -1.062 61.209 62.300 -0.047 0.000 0.860 138 V CB 1.882 33.678 31.823 -0.044 0.000 0.991 138 V HN 0.833 nan 8.190 nan 0.000 0.427 139 K N 5.254 125.628 120.400 -0.044 0.000 2.284 139 K HA 0.513 4.833 4.320 -0.000 0.000 0.287 139 K C -0.725 175.842 176.600 -0.054 0.000 1.081 139 K CA -0.419 55.839 56.287 -0.048 0.000 0.910 139 K CB 0.388 32.871 32.500 -0.027 0.000 1.088 139 K HN 0.600 nan 8.250 nan 0.000 0.478 140 L N 6.770 127.941 121.223 -0.087 0.000 2.418 140 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 140 L C -0.988 175.855 176.870 -0.044 0.000 1.143 140 L CA -1.949 52.840 54.840 -0.085 0.000 0.809 140 L CB 0.740 42.694 42.059 -0.176 0.000 1.124 140 L HN 0.592 nan 8.230 nan 0.000 0.456 141 P HA -0.261 nan 4.420 nan 0.000 0.218 141 P C 1.240 178.536 177.300 -0.006 0.000 1.147 141 P CA 1.790 64.889 63.100 -0.003 0.000 0.827 141 P CB 0.049 31.757 31.700 0.013 0.000 0.778 142 S N -1.835 113.856 115.700 -0.015 0.000 2.481 142 S HA 0.170 4.640 4.470 -0.000 0.000 0.231 142 S C 1.775 176.365 174.600 -0.017 0.000 0.996 142 S CA 0.902 59.094 58.200 -0.013 0.000 0.942 142 S CB -1.130 62.059 63.200 -0.018 0.000 0.768 142 S HN 0.366 nan 8.310 nan 0.000 0.520 143 G N 0.867 109.651 108.800 -0.026 0.000 2.179 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 143 G C -0.187 174.692 174.900 -0.034 0.000 0.990 143 G CA 0.103 45.189 45.100 -0.024 0.000 0.646 143 G HN 0.771 nan 8.290 nan 0.000 0.517 144 E N 0.881 121.051 120.200 -0.051 0.000 2.354 144 E HA 0.475 4.825 4.350 -0.000 0.000 0.269 144 E C 0.598 177.154 176.600 -0.074 0.000 1.036 144 E CA -0.718 55.645 56.400 -0.061 0.000 0.876 144 E CB 0.211 29.865 29.700 -0.078 0.000 1.009 144 E HN 0.124 nan 8.360 nan 0.000 0.416 145 M N 4.128 123.691 119.600 -0.062 0.000 2.319 145 M HA 0.193 4.673 4.480 -0.000 0.000 0.343 145 M C -0.432 175.821 176.300 -0.079 0.000 1.364 145 M CA -0.404 54.859 55.300 -0.061 0.000 1.292 145 M CB -0.019 32.557 32.600 -0.040 0.000 1.432 145 M HN 0.267 nan 8.290 nan 0.000 0.448 146 K N 3.503 123.836 120.400 -0.111 0.000 2.227 146 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 146 K C -0.507 176.039 176.600 -0.090 0.000 1.041 146 K CA -0.148 56.059 56.287 -0.135 0.000 0.905 146 K CB 0.821 33.169 32.500 -0.253 0.000 1.068 146 K HN 0.450 nan 8.250 nan 0.000 0.470 147 R N 4.374 124.837 120.500 -0.063 0.000 2.234 147 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 147 R C -0.499 175.785 176.300 -0.027 0.000 1.054 147 R CA -0.396 55.680 56.100 -0.040 0.000 0.912 147 R CB 0.511 30.795 30.300 -0.027 0.000 1.030 147 R HN 0.453 nan 8.270 nan 0.000 0.455 148 L N 1.120 122.328 121.223 -0.024 0.000 2.354 148 L HA 0.307 4.647 4.340 -0.000 0.000 0.264 148 L C -0.143 176.721 176.870 -0.011 0.000 1.008 148 L CA -1.108 53.732 54.840 -0.000 0.000 0.819 148 L CB 2.098 44.168 42.059 0.020 0.000 1.339 148 L HN 0.529 nan 8.230 nan 0.000 0.420 149 D N 3.696 124.100 120.400 0.006 0.000 2.434 149 D HA 0.025 4.665 4.640 -0.000 0.000 0.252 149 D C -1.566 174.723 176.300 -0.018 0.000 1.185 149 D CA -1.160 52.839 54.000 -0.003 0.000 0.886 149 D CB 1.606 42.412 40.800 0.010 0.000 1.148 149 D HN 0.273 nan 8.370 nan 0.000 0.483 150 P HA -0.186 nan 4.420 nan 0.000 0.222 150 P C 0.986 178.266 177.300 -0.033 0.000 1.142 150 P CA 0.847 63.906 63.100 -0.068 0.000 0.788 150 P CB 0.466 32.122 31.700 -0.073 0.000 0.767 151 Q N -0.701 119.092 119.800 -0.012 0.000 2.435 151 Q HA 0.028 4.368 4.340 -0.000 0.000 0.207 151 Q C 0.353 176.356 176.000 0.006 0.000 0.956 151 Q CA 0.124 55.926 55.803 -0.002 0.000 0.917 151 Q CB -1.124 27.615 28.738 0.002 0.000 0.997 151 Q HN 0.181 nan 8.270 nan 0.000 0.497 152 C N 2.271 121.579 119.300 0.013 0.000 2.648 152 C HA 0.184 4.644 4.460 -0.000 0.000 0.415 152 C C 0.523 175.530 174.990 0.029 0.000 1.366 152 C CA -0.437 58.603 59.018 0.036 0.000 1.756 152 C CB -0.630 27.148 27.740 0.062 0.000 2.549 152 C HN 0.372 nan 8.230 nan 0.000 0.597 153 R N 2.261 122.780 120.500 0.032 0.000 2.531 153 R HA 0.664 5.004 4.340 -0.000 0.000 0.273 153 R C -0.059 176.238 176.300 -0.005 0.000 1.070 153 R CA -0.115 55.968 56.100 -0.028 0.000 1.112 153 R CB 0.772 31.008 30.300 -0.106 0.000 1.049 153 R HN 0.847 nan 8.270 nan 0.000 0.508 154 A N 0.834 123.604 122.820 -0.083 0.000 2.602 154 A HA 0.529 4.849 4.320 -0.000 0.000 0.290 154 A C -1.078 176.470 177.584 -0.059 0.000 1.114 154 A CA -0.700 51.343 52.037 0.010 0.000 0.683 154 A CB 2.068 21.108 19.000 0.067 0.000 1.281 154 A HN 0.532 nan 8.150 nan 0.000 0.416 155 T N 1.464 116.043 114.554 0.042 0.000 2.794 155 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 155 T C 0.047 174.772 174.700 0.041 0.000 0.987 155 T CA -0.063 62.058 62.100 0.035 0.000 0.993 155 T CB 0.527 69.457 68.868 0.104 0.000 0.939 155 T HN 0.436 nan 8.240 nan 0.000 0.449 156 I N 3.040 123.625 120.570 0.025 0.000 2.556 156 I HA 0.481 4.651 4.170 -0.000 0.000 0.284 156 I C 1.160 177.293 176.117 0.027 0.000 1.114 156 I CA 0.658 61.974 61.300 0.026 0.000 1.418 156 I CB 0.155 38.166 38.000 0.018 0.000 1.394 156 I HN 0.936 nan 8.210 nan 0.000 0.552 157 G N 4.342 113.158 108.800 0.027 0.000 2.479 157 G HA2 0.040 4.000 3.960 -0.000 0.000 0.686 157 G HA3 0.040 4.000 3.960 -0.000 0.000 0.686 157 G C -0.896 174.020 174.900 0.026 0.000 1.295 157 G CA -0.532 44.582 45.100 0.023 0.000 0.922 157 G HN 0.874 nan 8.290 nan 0.000 0.582 158 V N -1.651 118.275 119.914 0.020 0.000 2.612 158 V HA 0.819 4.939 4.120 -0.000 0.000 0.301 158 V C 0.998 177.102 176.094 0.017 0.000 1.046 158 V CA -0.843 61.468 62.300 0.019 0.000 0.946 158 V CB 1.494 33.325 31.823 0.013 0.000 1.003 158 V HN 1.436 nan 8.190 nan 0.000 0.459 159 V N 4.583 124.508 119.914 0.017 0.000 2.673 159 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 159 V C 1.602 177.697 176.094 0.003 0.000 1.046 159 V CA 1.029 63.335 62.300 0.010 0.000 1.126 159 V CB 0.214 32.042 31.823 0.008 0.000 0.934 159 V HN 1.319 nan 8.190 nan 0.000 0.487 160 G N 3.066 111.865 108.800 -0.001 0.000 2.661 160 G HA2 0.386 4.346 3.960 -0.000 0.000 0.272 160 G HA3 0.386 4.346 3.960 -0.000 0.000 0.272 160 G C 1.148 176.043 174.900 -0.008 0.000 1.296 160 G CA 0.120 45.218 45.100 -0.004 0.000 0.998 160 G HN 1.974 nan 8.290 nan 0.000 0.553 161 G N -1.980 106.815 108.800 -0.007 0.000 2.175 161 G HA2 0.086 4.046 3.960 -0.000 0.000 0.265 161 G HA3 0.086 4.046 3.960 -0.000 0.000 0.265 161 G C 1.011 175.904 174.900 -0.012 0.000 0.979 161 G CA 0.831 45.926 45.100 -0.009 0.000 0.663 161 G HN 1.820 nan 8.290 nan 0.000 0.533 162 G N -1.197 107.597 108.800 -0.009 0.000 2.707 162 G HA2 0.440 4.400 3.960 -0.000 0.000 0.231 162 G HA3 0.440 4.400 3.960 -0.000 0.000 0.231 162 G C 1.627 176.517 174.900 -0.016 0.000 1.246 162 G CA 1.477 46.571 45.100 -0.010 0.000 0.852 162 G HN 1.967 nan 8.290 nan 0.000 0.584 163 G N 0.415 109.204 108.800 -0.018 0.000 2.168 163 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 163 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 163 G C 1.405 176.280 174.900 -0.041 0.000 0.977 163 G CA 1.146 46.230 45.100 -0.026 0.000 0.659 163 G HN 0.956 nan 8.290 nan 0.000 0.533 164 R N -0.013 120.461 120.500 -0.043 0.000 2.103 164 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 164 R C 2.404 178.641 176.300 -0.105 0.000 1.142 164 R CA 2.295 58.356 56.100 -0.066 0.000 0.960 164 R CB -0.709 29.561 30.300 -0.049 0.000 0.858 164 R HN 0.369 nan 8.270 nan 0.000 0.439 165 T N 1.264 115.770 114.554 -0.079 0.000 2.929 165 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 165 T C 0.817 175.462 174.700 -0.091 0.000 1.085 165 T CA 1.405 63.453 62.100 -0.086 0.000 1.125 165 T CB -0.258 68.589 68.868 -0.036 0.000 0.874 165 T HN 0.392 nan 8.240 nan 0.000 0.494 166 D N 0.894 121.249 120.400 -0.075 0.000 2.218 166 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 166 D C 1.035 177.289 176.300 -0.077 0.000 0.976 166 D CA 0.964 54.928 54.000 -0.061 0.000 0.853 166 D CB 0.057 40.831 40.800 -0.044 0.000 0.939 166 D HN 0.374 nan 8.370 nan 0.000 0.481 167 K N 1.789 122.120 120.400 -0.116 0.000 2.183 167 K HA 0.236 4.556 4.320 -0.000 0.000 0.274 167 K C -2.444 174.040 176.600 -0.193 0.000 1.009 167 K CA -1.671 54.541 56.287 -0.124 0.000 0.888 167 K CB 1.583 34.013 32.500 -0.118 0.000 1.078 167 K HN -0.142 nan 8.250 nan 0.000 0.459 168 P HA 0.006 nan 4.420 nan 0.000 0.271 168 P C 0.131 177.364 177.300 -0.112 0.000 1.218 168 P CA -0.049 62.995 63.100 -0.093 0.000 0.780 168 P CB 0.449 32.148 31.700 -0.002 0.000 0.901 169 F N 1.115 121.072 119.950 0.011 0.000 2.269 169 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 169 F C 2.195 178.008 175.800 0.021 0.000 1.082 169 F CA 1.128 59.134 58.000 0.009 0.000 1.360 169 F CB -0.274 38.724 39.000 -0.004 0.000 1.041 169 F HN 0.085 nan 8.300 nan 0.000 0.512 170 V N -1.726 118.302 119.914 0.189 0.000 0.481 170 V HA -0.413 3.707 4.120 -0.000 0.000 0.092 170 V C 0.157 176.328 176.094 0.128 0.000 2.400 170 V CA 2.231 64.605 62.300 0.123 0.000 3.646 170 V CB -1.518 30.356 31.823 0.084 0.000 0.927 170 V HN 0.486 nan 8.190 nan 0.000 0.973 171 K N -0.324 120.165 120.400 0.149 0.000 2.464 171 K HA 0.901 5.221 4.320 -0.000 0.000 0.253 171 K C 0.666 177.338 176.600 0.120 0.000 0.933 171 K CA -0.145 56.214 56.287 0.121 0.000 0.801 171 K CB 2.473 35.031 32.500 0.096 0.000 1.271 171 K HN 0.504 nan 8.250 nan 0.000 0.430 172 A N 2.795 125.691 122.820 0.126 0.000 1.929 172 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 172 A C 2.099 179.741 177.584 0.097 0.000 1.211 172 A CA 2.605 54.749 52.037 0.179 0.000 0.657 172 A CB -1.735 17.409 19.000 0.241 0.000 0.827 172 A HN 1.048 nan 8.150 nan 0.000 0.462 173 G N -0.269 108.573 108.800 0.070 0.000 2.547 173 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.221 173 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.221 173 G C 1.377 176.322 174.900 0.074 0.000 1.140 173 G CA 1.446 46.555 45.100 0.014 0.000 0.760 173 G HN 0.600 nan 8.290 nan 0.000 0.583 174 N N 0.209 118.991 118.700 0.137 0.000 2.250 174 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 174 N C 2.111 177.610 175.510 -0.019 0.000 1.017 174 N CA 0.594 53.773 53.050 0.214 0.000 0.866 174 N CB -0.245 38.421 38.487 0.298 0.000 0.985 174 N HN 0.141 nan 8.380 nan 0.000 0.429 175 K N 0.799 120.971 120.400 -0.380 0.000 2.002 175 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 175 K C 1.826 177.897 176.600 -0.880 0.000 1.048 175 K CA 1.009 56.709 56.287 -0.978 0.000 0.930 175 K CB -0.695 31.105 32.500 -1.166 0.000 0.714 175 K HN 0.327 nan 8.250 nan 0.000 0.438 176 H N 0.783 119.309 119.070 -0.906 0.000 2.275 176 H HA -0.227 4.329 4.556 -0.000 0.000 0.287 176 H C 2.053 177.129 175.328 -0.419 0.000 1.097 176 H CA 2.645 58.307 56.048 -0.644 0.000 1.169 176 H CB -0.290 29.226 29.762 -0.410 0.000 1.349 176 H HN 0.353 nan 8.280 nan 0.000 0.501 177 H N 0.102 119.146 119.070 -0.042 0.000 2.426 177 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 177 H C 2.416 177.684 175.328 -0.101 0.000 1.107 177 H CA 1.577 57.608 56.048 -0.027 0.000 1.298 177 H CB -0.241 29.563 29.762 0.071 0.000 1.377 177 H HN 0.477 nan 8.280 nan 0.000 0.519 178 K N 0.262 120.637 120.400 -0.041 0.000 1.991 178 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 178 K C 2.197 178.720 176.600 -0.127 0.000 1.045 178 K CA 0.969 57.230 56.287 -0.043 0.000 0.937 178 K CB 0.011 32.478 32.500 -0.055 0.000 0.720 178 K HN -0.031 nan 8.250 nan 0.000 0.438 179 M N 1.902 121.319 119.600 -0.306 0.000 2.143 179 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 179 M C 1.924 178.130 176.300 -0.158 0.000 1.071 179 M CA 1.700 56.833 55.300 -0.278 0.000 1.088 179 M CB -0.309 32.014 32.600 -0.462 0.000 1.360 179 M HN 0.088 nan 8.290 nan 0.000 0.404 180 K N -0.780 119.501 120.400 -0.198 0.000 2.360 180 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 180 K C 1.074 177.651 176.600 -0.037 0.000 1.046 180 K CA 1.318 57.525 56.287 -0.133 0.000 0.940 180 K CB -0.061 32.339 32.500 -0.166 0.000 0.748 180 K HN 0.369 nan 8.250 nan 0.000 0.465 181 A N 0.577 123.399 122.820 0.003 0.000 2.423 181 A HA 0.198 4.518 4.320 -0.000 0.000 0.246 181 A C -0.155 177.520 177.584 0.150 0.000 1.278 181 A CA -0.376 51.714 52.037 0.089 0.000 0.903 181 A CB 0.169 19.243 19.000 0.123 0.000 0.997 181 A HN 0.016 nan 8.150 nan 0.000 0.510 182 R N -1.477 119.070 120.500 0.078 0.000 2.888 182 R HA 0.488 4.828 4.340 -0.000 0.000 0.266 182 R C 0.157 176.501 176.300 0.073 0.000 1.020 182 R CA -0.398 55.766 56.100 0.107 0.000 0.963 182 R CB 0.913 31.247 30.300 0.057 0.000 1.197 182 R HN 0.117 nan 8.270 nan 0.000 0.481 183 G N 0.859 109.717 108.800 0.096 0.000 3.209 183 G HA2 0.317 4.277 3.960 -0.000 0.000 0.274 183 G HA3 0.317 4.277 3.960 -0.000 0.000 0.274 183 G C -0.702 174.259 174.900 0.102 0.000 0.850 183 G CA 0.219 45.371 45.100 0.087 0.000 1.907 183 G HN 0.309 nan 8.290 nan 0.000 0.591 184 T N 0.176 114.779 114.554 0.081 0.000 3.041 184 T HA 0.347 4.697 4.350 -0.000 0.000 0.321 184 T C -0.701 174.046 174.700 0.079 0.000 1.184 184 T CA -0.865 61.300 62.100 0.108 0.000 1.050 184 T CB 2.363 71.289 68.868 0.097 0.000 1.159 184 T HN 0.341 nan 8.240 nan 0.000 0.469 185 K N 1.779 122.239 120.400 0.100 0.000 2.227 185 K HA 0.574 4.894 4.320 -0.000 0.000 0.280 185 K C -1.613 175.073 176.600 0.143 0.000 1.041 185 K CA -0.566 55.726 56.287 0.009 0.000 0.905 185 K CB 0.625 33.081 32.500 -0.072 0.000 1.068 185 K HN 0.681 nan 8.250 nan 0.000 0.470 186 W N 6.857 128.107 121.300 -0.084 0.000 3.217 186 W HA 0.444 5.104 4.660 -0.000 0.000 0.323 186 W C -2.289 174.190 176.519 -0.066 0.000 1.216 186 W CA -1.416 55.888 57.345 -0.068 0.000 1.194 186 W CB 1.121 30.527 29.460 -0.089 0.000 1.397 186 W HN 0.647 nan 8.180 nan 0.000 0.537 187 P HA 0.334 nan 4.420 nan 0.000 0.302 187 P C -1.214 175.709 177.300 -0.630 0.000 1.301 187 P CA -0.109 62.036 63.100 -1.591 0.000 0.745 187 P CB 0.812 31.619 31.700 -1.489 0.000 1.331 188 N N -0.884 117.526 118.700 -0.483 0.000 2.399 188 N HA 0.300 5.040 4.740 -0.000 0.000 0.284 188 N C -0.957 174.456 175.510 -0.161 0.000 1.025 188 N CA -0.433 52.496 53.050 -0.201 0.000 0.885 188 N CB 2.168 40.609 38.487 -0.077 0.000 1.339 188 N HN 0.066 nan 8.380 nan 0.000 0.487 189 V N 2.736 122.576 119.914 -0.124 0.000 2.407 189 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 189 V C 0.720 176.756 176.094 -0.096 0.000 1.037 189 V CA -0.715 61.523 62.300 -0.105 0.000 0.900 189 V CB 0.661 32.430 31.823 -0.091 0.000 0.983 189 V HN 0.467 nan 8.190 nan 0.000 0.459 190 R N 3.286 123.738 120.500 -0.079 0.000 2.522 190 R HA 0.211 4.551 4.340 -0.000 0.000 0.284 190 R C 1.643 177.865 176.300 -0.130 0.000 1.032 190 R CA 0.623 56.678 56.100 -0.075 0.000 1.049 190 R CB 0.254 30.536 30.300 -0.030 0.000 0.956 190 R HN 0.926 nan 8.270 nan 0.000 0.422 191 G N 1.749 110.397 108.800 -0.254 0.000 2.513 191 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 191 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 191 G C 1.097 175.949 174.900 -0.080 0.000 1.160 191 G CA 0.742 45.530 45.100 -0.520 0.000 0.767 191 G HN 0.436 nan 8.290 nan 0.000 0.571 192 V N 1.217 121.165 119.914 0.056 0.000 3.330 192 V HA 0.074 4.194 4.120 -0.000 0.000 0.273 192 V C 2.701 178.809 176.094 0.022 0.000 1.179 192 V CA 1.426 63.763 62.300 0.061 0.000 1.174 192 V CB -0.314 31.518 31.823 0.015 0.000 0.794 192 V HN 0.524 nan 8.190 nan 0.000 0.527 193 A N -1.340 121.477 122.820 -0.005 0.000 2.267 193 A HA 0.386 4.706 4.320 -0.000 0.000 0.213 193 A C 1.166 178.747 177.584 -0.005 0.000 1.192 193 A CA 0.077 52.109 52.037 -0.008 0.000 0.851 193 A CB 0.014 18.999 19.000 -0.026 0.000 0.881 193 A HN 0.470 nan 8.150 nan 0.000 0.494 194 M N -0.280 119.321 119.600 0.001 0.000 2.310 194 M HA 0.297 4.777 4.480 -0.000 0.000 0.241 194 M C -0.456 175.867 176.300 0.037 0.000 1.162 194 M CA -0.695 54.614 55.300 0.016 0.000 0.958 194 M CB 0.118 32.730 32.600 0.020 0.000 1.348 194 M HN 0.036 nan 8.290 nan 0.000 0.541 195 N N 0.084 118.807 118.700 0.039 0.000 2.487 195 N HA 0.327 5.067 4.740 -0.000 0.000 0.292 195 N C 0.479 176.018 175.510 0.049 0.000 1.108 195 N CA 0.000 53.072 53.050 0.037 0.000 0.956 195 N CB 1.563 40.065 38.487 0.025 0.000 1.176 195 N HN 0.759 nan 8.380 nan 0.000 0.484 196 A N 1.761 124.606 122.820 0.040 0.000 1.929 196 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 196 A C 2.075 179.678 177.584 0.031 0.000 1.211 196 A CA 2.277 54.336 52.037 0.038 0.000 0.657 196 A CB -0.994 18.020 19.000 0.022 0.000 0.827 196 A HN 0.524 nan 8.150 nan 0.000 0.462 197 V N 0.025 119.953 119.914 0.023 0.000 2.568 197 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 197 V C 1.507 177.613 176.094 0.019 0.000 1.072 197 V CA 2.795 65.103 62.300 0.014 0.000 1.084 197 V CB -0.580 31.250 31.823 0.012 0.000 0.676 197 V HN 0.600 nan 8.190 nan 0.000 0.469 198 D N -1.942 118.483 120.400 0.042 0.000 2.366 198 D HA 0.161 4.801 4.640 -0.000 0.000 0.205 198 D C 0.325 176.692 176.300 0.113 0.000 1.022 198 D CA 0.463 54.499 54.000 0.060 0.000 0.868 198 D CB 0.379 41.217 40.800 0.062 0.000 0.953 198 D HN 0.706 nan 8.370 nan 0.000 0.514 199 H N -1.162 117.896 119.070 -0.020 0.000 3.140 199 H HA 0.122 4.678 4.556 -0.000 0.000 0.336 199 H C -2.148 173.159 175.328 -0.034 0.000 1.142 199 H CA -0.890 55.130 56.048 -0.046 0.000 1.308 199 H CB 2.095 31.837 29.762 -0.034 0.000 1.970 199 H HN -0.322 nan 8.280 nan 0.000 0.521 200 P HA -0.178 nan 4.420 nan 0.000 0.221 200 P C 0.862 178.247 177.300 0.142 0.000 1.141 200 P CA 1.447 64.425 63.100 -0.203 0.000 0.794 200 P CB 0.074 31.546 31.700 -0.379 0.000 0.764 201 F N -0.440 119.633 119.950 0.205 0.000 2.754 201 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 201 F C 1.954 177.803 175.800 0.080 0.000 1.122 201 F CA -0.579 57.529 58.000 0.181 0.000 1.400 201 F CB 0.049 39.205 39.000 0.259 0.000 1.117 201 F HN -0.080 nan 8.300 nan 0.000 0.587 202 G N 0.569 109.543 108.800 0.290 0.000 2.699 202 G HA2 0.380 4.340 3.960 -0.000 0.000 0.246 202 G HA3 0.380 4.340 3.960 -0.000 0.000 0.246 202 G C 0.367 175.305 174.900 0.064 0.000 1.219 202 G CA 0.415 45.600 45.100 0.141 0.000 0.866 202 G HN 0.509 nan 8.290 nan 0.000 0.572 203 G N -1.571 107.253 108.800 0.040 0.000 2.725 203 G HA2 0.548 4.508 3.960 -0.000 0.000 0.220 203 G HA3 0.548 4.508 3.960 -0.000 0.000 0.220 203 G C 0.590 175.495 174.900 0.009 0.000 1.357 203 G CA 0.428 45.541 45.100 0.021 0.000 0.866 203 G HN 2.983 nan 8.290 nan 0.000 0.548 204 G N -2.507 106.307 108.800 0.023 0.000 2.699 204 G HA2 0.463 4.423 3.960 -0.000 0.000 0.686 204 G HA3 0.463 4.423 3.960 -0.000 0.000 0.686 204 G C 1.176 176.119 174.900 0.072 0.000 1.301 204 G CA 0.783 45.920 45.100 0.061 0.000 0.816 204 G HN 2.413 nan 8.290 nan 0.000 0.595 205 G N -0.259 108.592 108.800 0.086 0.000 2.880 205 G HA2 0.458 4.418 3.960 -0.000 0.000 0.209 205 G HA3 0.458 4.418 3.960 -0.000 0.000 0.209 205 G C 0.743 175.676 174.900 0.055 0.000 1.157 205 G CA 1.315 46.448 45.100 0.055 0.000 0.779 205 G HN 1.208 nan 8.290 nan 0.000 0.539 206 R N -0.919 119.638 120.500 0.095 0.000 2.764 206 R HA 0.451 4.791 4.340 -0.000 0.000 0.270 206 R C -1.416 174.989 176.300 0.175 0.000 1.014 206 R CA -0.869 55.282 56.100 0.084 0.000 0.904 206 R CB 0.896 31.209 30.300 0.021 0.000 1.236 206 R HN -0.030 nan 8.270 nan 0.000 0.466 207 Q N 1.645 121.517 119.800 0.120 0.000 2.361 207 Q HA 0.224 4.564 4.340 -0.000 0.000 0.250 207 Q C -1.096 175.008 176.000 0.173 0.000 1.023 207 Q CA -0.062 55.812 55.803 0.118 0.000 0.915 207 Q CB 0.535 29.303 28.738 0.050 0.000 1.238 207 Q HN 0.731 nan 8.270 nan 0.000 0.451 208 H N -0.036 119.001 119.070 -0.055 0.000 3.068 208 H HA 0.512 5.068 4.556 -0.000 0.000 0.342 208 H C -3.002 172.231 175.328 -0.159 0.000 1.284 208 H CA -2.302 53.683 56.048 -0.105 0.000 1.181 208 H CB 1.037 30.749 29.762 -0.083 0.000 1.898 208 H HN 0.238 nan 8.280 nan 0.000 0.540 209 P HA 0.073 nan 4.420 nan 0.000 0.275 209 P C 0.700 177.736 177.300 -0.440 0.000 1.228 209 P CA 0.226 62.926 63.100 -0.668 0.000 0.786 209 P CB 1.640 32.611 31.700 -1.214 0.000 0.927 210 G N 3.275 111.922 108.800 -0.256 0.000 2.484 210 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.215 210 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.215 210 G C 0.604 175.473 174.900 -0.052 0.000 1.219 210 G CA 0.672 45.687 45.100 -0.143 0.000 0.791 210 G HN 0.486 nan 8.290 nan 0.000 0.550 211 K N 0.311 120.720 120.400 0.014 0.000 2.583 211 K HA 0.390 4.710 4.320 -0.000 0.000 0.263 211 K C -2.454 174.158 176.600 0.020 0.000 1.038 211 K CA -1.713 54.596 56.287 0.037 0.000 1.031 211 K CB 0.578 33.123 32.500 0.075 0.000 1.399 211 K HN 0.012 nan 8.250 nan 0.000 0.531 212 P HA 0.093 nan 4.420 nan 0.000 0.275 212 P C -0.696 176.664 177.300 0.100 0.000 1.228 212 P CA -0.083 63.039 63.100 0.037 0.000 0.786 212 P CB 0.852 32.575 31.700 0.038 0.000 0.927 213 K N 0.297 120.754 120.400 0.096 0.000 2.288 213 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 213 K C 0.653 177.368 176.600 0.192 0.000 1.048 213 K CA 0.620 57.053 56.287 0.243 0.000 0.956 213 K CB -0.121 32.499 32.500 0.200 0.000 0.746 213 K HN 0.364 nan 8.250 nan 0.000 0.461 214 S N 1.750 117.516 115.700 0.110 0.000 2.465 214 S HA 0.113 4.583 4.470 -0.000 0.000 0.280 214 S C -0.170 174.470 174.600 0.067 0.000 1.232 214 S CA -0.399 57.848 58.200 0.079 0.000 1.066 214 S CB 0.198 63.429 63.200 0.053 0.000 0.929 214 S HN 0.119 nan 8.310 nan 0.000 0.494 215 I N 3.257 123.859 120.570 0.053 0.000 2.498 215 I HA 0.390 4.560 4.170 -0.000 0.000 0.301 215 I C 0.429 176.555 176.117 0.016 0.000 0.984 215 I CA -0.191 61.126 61.300 0.028 0.000 1.204 215 I CB 1.698 39.700 38.000 0.004 0.000 1.362 215 I HN 0.571 nan 8.210 nan 0.000 0.471 216 S N 6.217 121.923 115.700 0.009 0.000 2.572 216 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 216 S C 1.356 175.956 174.600 -0.000 0.000 1.341 216 S CA -0.138 58.065 58.200 0.005 0.000 1.043 216 S CB 0.673 63.875 63.200 0.003 0.000 0.887 216 S HN 0.720 nan 8.310 nan 0.000 0.516 217 R N 2.151 122.651 120.500 0.001 0.000 2.159 217 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 217 R C 1.067 177.363 176.300 -0.007 0.000 1.131 217 R CA 1.249 57.348 56.100 -0.002 0.000 0.982 217 R CB -0.856 29.444 30.300 0.001 0.000 0.868 217 R HN 0.704 nan 8.270 nan 0.000 0.453 218 N N 0.491 119.187 118.700 -0.007 0.000 2.467 218 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 218 N C 0.240 175.741 175.510 -0.015 0.000 1.106 218 N CA 0.313 53.357 53.050 -0.010 0.000 0.892 218 N CB 0.051 38.534 38.487 -0.007 0.000 0.969 218 N HN 0.080 nan 8.380 nan 0.000 0.454 219 A N 2.980 125.789 122.820 -0.018 0.000 2.540 219 A HA 0.191 4.511 4.320 -0.000 0.000 0.239 219 A C -1.860 175.704 177.584 -0.034 0.000 1.061 219 A CA -0.721 51.300 52.037 -0.028 0.000 0.758 219 A CB -0.141 18.839 19.000 -0.033 0.000 0.991 219 A HN 0.050 nan 8.150 nan 0.000 0.502 220 P HA 0.266 nan 4.420 nan 0.000 0.277 220 P C -2.777 174.490 177.300 -0.053 0.000 1.240 220 P CA -1.528 61.548 63.100 -0.041 0.000 0.798 220 P CB 0.228 31.905 31.700 -0.038 0.000 0.979 221 P HA 0.035 nan 4.420 nan 0.000 0.268 221 P C 0.847 178.102 177.300 -0.074 0.000 1.205 221 P CA 0.964 64.026 63.100 -0.063 0.000 0.771 221 P CB 0.192 31.858 31.700 -0.056 0.000 0.858 222 G N 3.148 111.891 108.800 -0.095 0.000 2.436 222 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.204 222 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.204 222 G C 1.171 175.977 174.900 -0.157 0.000 1.026 222 G CA 0.223 45.257 45.100 -0.111 0.000 0.658 222 G HN 0.614 nan 8.290 nan 0.000 0.499 223 R N 0.957 121.375 120.500 -0.137 0.000 2.250 223 R HA 0.275 4.615 4.340 -0.000 0.000 0.194 223 R C 1.039 177.238 176.300 -0.167 0.000 0.927 223 R CA 0.442 56.447 56.100 -0.159 0.000 1.052 223 R CB 0.059 30.297 30.300 -0.104 0.000 1.055 223 R HN 0.171 nan 8.270 nan 0.000 0.537 224 K N 2.312 122.637 120.400 -0.125 0.000 2.228 224 K HA 0.098 4.418 4.320 -0.000 0.000 0.284 224 K C -0.810 175.716 176.600 -0.124 0.000 1.088 224 K CA -0.140 56.087 56.287 -0.101 0.000 0.941 224 K CB 0.293 32.755 32.500 -0.063 0.000 1.158 224 K HN 0.091 nan 8.250 nan 0.000 0.438 225 V N -0.014 119.799 119.914 -0.169 0.000 3.202 225 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 225 V C 0.354 176.367 176.094 -0.134 0.000 1.283 225 V CA -0.139 62.051 62.300 -0.183 0.000 1.065 225 V CB 0.927 32.528 31.823 -0.371 0.000 1.079 225 V HN 0.857 nan 8.190 nan 0.000 0.448 226 G N 0.909 109.687 108.800 -0.037 0.000 2.512 226 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.254 226 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.254 226 G C -0.728 174.247 174.900 0.125 0.000 1.199 226 G CA 0.384 45.591 45.100 0.178 0.000 0.941 226 G HN 1.209 nan 8.290 nan 0.000 0.569 227 D N 1.497 121.979 120.400 0.137 0.000 2.365 227 D HA 0.425 5.065 4.640 -0.000 0.000 0.237 227 D C 0.715 177.050 176.300 0.059 0.000 1.190 227 D CA 0.032 54.084 54.000 0.087 0.000 0.867 227 D CB 0.535 41.385 40.800 0.084 0.000 1.050 227 D HN 0.496 nan 8.370 nan 0.000 0.491 228 I N 1.612 122.207 120.570 0.041 0.000 2.517 228 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 228 I C 1.184 177.315 176.117 0.024 0.000 1.106 228 I CA -0.255 61.060 61.300 0.025 0.000 1.402 228 I CB 0.517 38.526 38.000 0.016 0.000 1.399 228 I HN 0.456 nan 8.210 nan 0.000 0.535 229 A N 4.636 127.468 122.820 0.020 0.000 2.624 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.302 229 A C 0.895 178.491 177.584 0.021 0.000 1.504 229 A CA 0.850 52.897 52.037 0.017 0.000 0.804 229 A CB -2.084 16.924 19.000 0.012 0.000 1.020 229 A HN 0.919 nan 8.150 nan 0.000 0.444 230 S N -0.986 114.730 115.700 0.027 0.000 2.546 230 S HA 0.296 4.766 4.470 -0.000 0.000 0.290 230 S C 0.771 175.384 174.600 0.022 0.000 1.290 230 S CA 0.337 58.553 58.200 0.027 0.000 1.069 230 S CB 0.937 64.158 63.200 0.034 0.000 0.846 230 S HN 0.510 nan 8.310 nan 0.000 0.495 231 K N 2.041 122.452 120.400 0.019 0.000 2.459 231 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 231 K C 0.617 177.227 176.600 0.016 0.000 1.030 231 K CA 0.332 56.628 56.287 0.015 0.000 1.026 231 K CB -0.139 32.369 32.500 0.013 0.000 0.809 231 K HN 0.889 nan 8.250 nan 0.000 0.504 232 R N -1.580 118.932 120.500 0.019 0.000 3.288 232 R HA 0.112 4.452 4.340 -0.000 0.000 0.284 232 R C -1.340 174.973 176.300 0.022 0.000 0.967 232 R CA -0.813 55.298 56.100 0.019 0.000 0.836 232 R CB 0.204 30.513 30.300 0.015 0.000 1.344 232 R HN 0.002 nan 8.270 nan 0.000 0.534 233 T N -2.264 112.302 114.554 0.022 0.000 2.787 233 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 233 T C 0.594 175.307 174.700 0.020 0.000 1.221 233 T CA -0.136 61.979 62.100 0.024 0.000 1.006 233 T CB 1.298 70.183 68.868 0.029 0.000 1.328 233 T HN 1.942 nan 8.240 nan 0.000 0.509 234 G N 0.866 109.679 108.800 0.021 0.000 2.642 234 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.231 234 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.231 234 G C 0.153 175.063 174.900 0.017 0.000 1.338 234 G CA 0.223 45.334 45.100 0.018 0.000 0.883 234 G HN 0.965 nan 8.290 nan 0.000 0.570 235 R N -0.067 120.442 120.500 0.014 0.000 2.383 235 R HA 0.327 4.667 4.340 -0.000 0.000 0.205 235 R C 1.669 177.975 176.300 0.011 0.000 0.875 235 R CA 0.279 56.387 56.100 0.013 0.000 1.039 235 R CB 0.195 30.503 30.300 0.013 0.000 1.267 235 R HN 1.020 nan 8.270 nan 0.000 0.635 236 G N 1.202 110.009 108.800 0.010 0.000 2.474 236 G HA2 0.334 4.294 3.960 -0.000 0.000 0.233 236 G HA3 0.334 4.294 3.960 -0.000 0.000 0.233 236 G C 0.485 175.390 174.900 0.008 0.000 1.278 236 G CA 0.639 45.744 45.100 0.009 0.000 0.861 236 G HN 0.425 nan 8.290 nan 0.000 0.567 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925