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 1x0r_1_C DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.228 177.300 -0.121 0.000 1.155 2 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 3 G N -0.881 107.830 108.800 -0.149 0.000 2.687 3 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 3 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 3 G C -1.632 173.204 174.900 -0.106 0.000 1.420 3 G CA -0.472 44.547 45.100 -0.134 0.000 0.796 3 G HN 0.585 nan 8.290 nan 0.000 0.485 4 S N -1.107 114.553 115.700 -0.067 0.000 2.537 4 S HA 0.821 5.291 4.470 0.000 0.000 0.301 4 S C -0.886 173.717 174.600 0.005 0.000 1.092 4 S CA -0.576 57.604 58.200 -0.033 0.000 1.048 4 S CB 1.055 64.241 63.200 -0.023 0.000 1.053 4 S HN 0.548 nan 8.310 nan 0.000 0.501 5 I N 3.963 124.555 120.570 0.037 0.000 2.769 5 I HA 0.475 4.646 4.170 0.000 0.000 0.298 5 I C -2.281 173.909 176.117 0.122 0.000 1.128 5 I CA -2.349 59.026 61.300 0.124 0.000 1.031 5 I CB 2.588 40.678 38.000 0.150 0.000 1.235 5 I HN 0.539 nan 8.210 nan 0.000 0.423 6 P HA 0.276 nan 4.420 nan 0.000 0.271 6 P C -1.313 176.079 177.300 0.154 0.000 1.233 6 P CA -0.122 63.032 63.100 0.090 0.000 0.789 6 P CB 0.434 32.161 31.700 0.044 0.000 0.951 7 L N 0.415 121.701 121.223 0.105 0.000 2.341 7 L HA 0.465 4.805 4.340 0.000 0.000 0.267 7 L C 0.415 177.343 176.870 0.095 0.000 1.009 7 L CA -1.287 53.613 54.840 0.100 0.000 0.819 7 L CB 1.325 43.420 42.059 0.059 0.000 1.323 7 L HN 0.259 nan 8.230 nan 0.000 0.425 8 I N 1.825 122.443 120.570 0.080 0.000 2.826 8 I HA -0.031 4.139 4.170 0.000 0.000 0.295 8 I C 1.290 177.431 176.117 0.040 0.000 1.213 8 I CA 1.565 62.900 61.300 0.059 0.000 1.436 8 I CB 0.269 38.294 38.000 0.041 0.000 1.348 8 I HN 0.986 nan 8.210 nan 0.000 0.570 9 G N 4.262 113.079 108.800 0.029 0.000 2.234 9 G HA2 -0.210 3.750 3.960 0.000 0.000 0.235 9 G HA3 -0.210 3.750 3.960 0.000 0.000 0.235 9 G C 0.136 175.046 174.900 0.018 0.000 0.997 9 G CA -0.364 44.744 45.100 0.014 0.000 0.623 9 G HN 0.611 nan 8.290 nan 0.000 0.514 10 E N 0.526 120.746 120.200 0.033 0.000 2.283 10 E HA 0.502 4.852 4.350 0.000 0.000 0.267 10 E C 0.630 177.252 176.600 0.036 0.000 1.045 10 E CA -0.922 55.494 56.400 0.026 0.000 0.884 10 E CB 0.782 30.496 29.700 0.023 0.000 1.106 10 E HN 0.162 nan 8.360 nan 0.000 0.408 11 R N 1.578 122.097 120.500 0.033 0.000 2.640 11 R HA -0.009 4.332 4.340 0.000 0.000 0.270 11 R C -0.306 176.047 176.300 0.090 0.000 1.024 11 R CA 0.111 56.249 56.100 0.063 0.000 1.085 11 R CB 0.188 30.518 30.300 0.049 0.000 0.963 11 R HN 0.415 nan 8.270 nan 0.000 0.426 12 F N 5.759 125.715 119.950 0.010 0.000 2.578 12 F HA 0.113 4.640 4.527 0.000 0.000 0.376 12 F C -1.608 174.200 175.800 0.015 0.000 1.085 12 F CA -1.525 56.481 58.000 0.011 0.000 1.260 12 F CB 0.372 39.420 39.000 0.080 0.000 1.095 12 F HN 0.429 nan 8.300 nan 0.000 0.573 13 P HA -0.122 nan 4.420 nan 0.000 0.259 13 P C -0.651 176.598 177.300 -0.085 0.000 1.163 13 P CA 0.467 63.356 63.100 -0.352 0.000 0.760 13 P CB 0.345 31.722 31.700 -0.538 0.000 0.762 17 V N 0.965 120.863 119.914 -0.026 0.000 3.012 17 V HA 0.442 4.562 4.120 0.000 0.000 0.307 17 V C -0.912 175.157 176.094 -0.042 0.000 1.166 17 V CA -0.476 61.811 62.300 -0.022 0.000 0.974 17 V CB 2.654 34.472 31.823 -0.007 0.000 1.040 17 V HN 0.757 nan 8.190 nan 0.000 0.428 18 T N 3.259 117.793 114.554 -0.033 0.000 2.799 18 T HA 0.618 4.968 4.350 0.000 0.000 0.286 18 T C -0.004 174.675 174.700 -0.035 0.000 0.973 18 T CA -0.168 61.906 62.100 -0.044 0.000 1.035 18 T CB 1.118 69.958 68.868 -0.047 0.000 0.932 18 T HN 0.986 nan 8.240 nan 0.000 0.469 19 T N -1.170 113.357 114.554 -0.045 0.000 2.910 19 T HA 0.405 4.755 4.350 0.000 0.000 0.287 19 T C 0.488 175.187 174.700 -0.003 0.000 1.050 19 T CA -0.904 61.182 62.100 -0.023 0.000 1.011 19 T CB 1.390 70.204 68.868 -0.089 0.000 1.195 19 T HN 0.430 nan 8.240 nan 0.000 0.540 20 D N -1.280 119.145 120.400 0.042 0.000 2.371 20 D HA -0.036 4.604 4.640 0.000 0.000 0.234 20 D C 0.905 177.328 176.300 0.205 0.000 1.049 20 D CA 0.590 54.633 54.000 0.072 0.000 0.907 20 D CB -0.671 40.200 40.800 0.119 0.000 0.891 20 D HN 0.850 nan 8.370 nan 0.000 0.531 21 H N -1.090 117.960 119.070 -0.034 0.000 2.652 21 H HA 0.447 5.004 4.556 0.000 0.000 0.274 21 H C 0.907 176.200 175.328 -0.058 0.000 1.021 21 H CA -0.231 55.794 56.048 -0.039 0.000 1.187 21 H CB 1.083 30.827 29.762 -0.031 0.000 1.505 21 H HN 0.289 nan 8.280 nan 0.000 0.530 22 G N 0.438 109.265 108.800 0.046 0.000 2.359 22 G HA2 -0.066 3.894 3.960 0.000 0.000 0.303 22 G HA3 -0.066 3.894 3.960 0.000 0.000 0.303 22 G C -1.517 173.348 174.900 -0.057 0.000 1.293 22 G CA -0.866 44.227 45.100 -0.012 0.000 0.964 22 G HN 0.014 nan 8.290 nan 0.000 0.531 23 V N 1.150 121.026 119.914 -0.064 0.000 2.546 23 V HA 0.689 4.809 4.120 0.000 0.000 0.284 23 V C 0.898 176.915 176.094 -0.128 0.000 1.050 23 V CA 0.477 62.730 62.300 -0.078 0.000 0.981 23 V CB 0.673 32.467 31.823 -0.047 0.000 0.990 23 V HN 1.021 nan 8.190 nan 0.000 0.474 24 I N 1.483 121.954 120.570 -0.165 0.000 3.279 24 I HA 0.681 4.851 4.170 0.000 0.000 0.315 24 I C -0.919 175.113 176.117 -0.141 0.000 1.187 24 I CA -1.233 59.928 61.300 -0.232 0.000 0.953 24 I CB 2.384 40.047 38.000 -0.562 0.000 1.279 24 I HN 0.468 nan 8.210 nan 0.000 0.465 25 K N 2.680 123.019 120.400 -0.100 0.000 2.244 25 K HA 0.707 5.027 4.320 0.000 0.000 0.260 25 K C -1.772 174.806 176.600 -0.037 0.000 0.951 25 K CA -0.632 55.633 56.287 -0.037 0.000 0.826 25 K CB 1.644 34.141 32.500 -0.005 0.000 1.108 25 K HN 0.693 nan 8.250 nan 0.000 0.433 26 L N 5.899 127.135 121.223 0.021 0.000 2.334 26 L HA 0.464 4.804 4.340 0.000 0.000 0.276 26 L C -1.636 175.372 176.870 0.231 0.000 1.014 26 L CA -2.097 52.776 54.840 0.055 0.000 0.815 26 L CB 2.051 44.170 42.059 0.100 0.000 1.268 26 L HN 0.620 nan 8.230 nan 0.000 0.428 27 P HA 0.016 nan 4.420 nan 0.000 0.245 27 P C 0.264 177.633 177.300 0.116 0.000 1.206 27 P CA 0.259 63.497 63.100 0.229 0.000 0.781 27 P CB 0.362 32.312 31.700 0.416 0.000 0.994 28 D N -0.050 120.394 120.400 0.073 0.000 2.170 28 D HA -0.240 4.400 4.640 0.000 0.000 0.193 28 D C 1.861 178.127 176.300 -0.058 0.000 1.004 28 D CA 1.459 55.472 54.000 0.022 0.000 0.860 28 D CB -1.244 39.566 40.800 0.017 0.000 0.931 28 D HN 0.327 nan 8.370 nan 0.000 0.448 29 H N -1.127 117.794 119.070 -0.247 0.000 2.390 29 H HA -0.169 4.387 4.556 0.000 0.000 0.298 29 H C 1.548 176.610 175.328 -0.444 0.000 1.106 29 H CA 1.724 57.519 56.048 -0.422 0.000 1.297 29 H CB -0.198 29.145 29.762 -0.698 0.000 1.375 29 H HN 0.332 nan 8.280 nan 0.000 0.509 30 Y N -1.805 118.398 120.300 -0.161 0.000 2.301 30 Y HA -0.027 4.523 4.550 0.000 0.000 0.295 30 Y C 2.712 178.612 175.900 0.001 0.000 1.119 30 Y CA 0.630 58.677 58.100 -0.088 0.000 1.162 30 Y CB -0.179 38.263 38.460 -0.029 0.000 1.046 30 Y HN -0.002 nan 8.280 nan 0.000 0.538 31 V N -0.602 119.408 119.914 0.160 0.000 2.324 31 V HA -0.337 3.783 4.120 0.000 0.000 0.250 31 V C 2.282 178.397 176.094 0.036 0.000 1.060 31 V CA 2.285 64.644 62.300 0.098 0.000 1.042 31 V CB -0.808 31.064 31.823 0.082 0.000 0.650 31 V HN 0.353 nan 8.190 nan 0.000 0.450 32 S N -0.977 114.709 115.700 -0.023 0.000 2.419 32 S HA -0.235 4.235 4.470 0.000 0.000 0.235 32 S C 1.713 176.284 174.600 -0.049 0.000 1.019 32 S CA 1.367 59.535 58.200 -0.055 0.000 0.982 32 S CB -0.249 62.876 63.200 -0.125 0.000 0.789 32 S HN 0.716 nan 8.310 nan 0.000 0.490 33 Q N -0.575 119.196 119.800 -0.048 0.000 2.220 33 Q HA 0.287 4.627 4.340 0.000 0.000 0.205 33 Q C 1.135 177.170 176.000 0.058 0.000 0.865 33 Q CA 0.229 56.023 55.803 -0.013 0.000 0.960 33 Q CB 0.632 29.344 28.738 -0.044 0.000 1.097 33 Q HN 0.541 nan 8.270 nan 0.000 0.493 34 G N 1.890 110.738 108.800 0.079 0.000 2.168 34 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 34 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 34 G C -0.065 174.951 174.900 0.193 0.000 0.997 34 G CA 0.410 45.580 45.100 0.118 0.000 0.708 34 G HN 0.211 nan 8.290 nan 0.000 0.520 35 K N -0.896 119.638 120.400 0.224 0.000 2.130 35 K HA 0.478 4.798 4.320 0.000 0.000 0.268 35 K C 0.004 176.847 176.600 0.404 0.000 0.983 35 K CA -0.902 55.582 56.287 0.327 0.000 0.893 35 K CB 0.865 33.566 32.500 0.335 0.000 1.066 35 K HN 0.147 nan 8.250 nan 0.000 0.450 36 W N 2.887 124.253 121.300 0.109 0.000 2.183 36 W HA 0.315 4.975 4.660 0.001 0.000 0.348 36 W C 0.033 176.587 176.519 0.057 0.000 1.257 36 W CA -0.108 57.266 57.345 0.049 0.000 1.324 36 W CB 0.234 29.691 29.460 -0.005 0.000 1.144 36 W HN 0.428 nan 8.180 nan 0.000 0.622 37 F N -1.094 118.849 119.950 -0.012 0.000 2.631 37 F HA 0.744 5.271 4.527 0.000 0.000 0.308 37 F C -1.514 174.168 175.800 -0.197 0.000 1.097 37 F CA -1.681 56.143 58.000 -0.293 0.000 0.952 37 F CB 0.622 39.063 39.000 -0.932 0.000 1.307 37 F HN -0.067 nan 8.300 nan 0.000 0.450 38 V N 3.838 123.687 119.914 -0.109 0.000 2.347 38 V HA 0.426 4.546 4.120 0.000 0.000 0.280 38 V C -0.869 175.203 176.094 -0.037 0.000 1.021 38 V CA -0.577 61.642 62.300 -0.134 0.000 0.847 38 V CB 1.274 32.948 31.823 -0.248 0.000 0.990 38 V HN 0.730 nan 8.190 nan 0.000 0.444 39 L N 8.095 129.363 121.223 0.075 0.000 2.282 39 L HA 0.739 5.079 4.340 0.000 0.000 0.288 39 L C -0.684 176.292 176.870 0.177 0.000 1.033 39 L CA -0.318 54.596 54.840 0.123 0.000 0.807 39 L CB 0.778 42.962 42.059 0.209 0.000 1.209 39 L HN 0.561 nan 8.230 nan 0.000 0.423 40 F N 2.328 122.227 119.950 -0.085 0.000 2.588 40 F HA 0.903 5.430 4.527 0.000 0.000 0.314 40 F C -0.340 175.509 175.800 0.082 0.000 1.069 40 F CA -0.678 57.295 58.000 -0.045 0.000 0.931 40 F CB 1.489 40.340 39.000 -0.249 0.000 1.260 40 F HN 0.575 nan 8.300 nan 0.000 0.465 41 S N 0.897 116.649 115.700 0.086 0.000 2.607 41 S HA 0.759 5.229 4.470 0.000 0.000 0.303 41 S C -1.359 173.422 174.600 0.302 0.000 1.086 41 S CA -0.498 57.760 58.200 0.097 0.000 0.995 41 S CB 1.657 64.940 63.200 0.137 0.000 1.084 41 S HN 1.226 nan 8.310 nan 0.000 0.507 42 H N -0.937 118.250 119.070 0.195 0.000 3.012 42 H HA 0.478 5.035 4.556 0.000 0.000 0.367 42 H C -2.955 172.473 175.328 0.167 0.000 1.211 42 H CA -1.840 54.362 56.048 0.257 0.000 1.139 42 H CB 0.951 30.987 29.762 0.456 0.000 1.838 42 H HN 0.398 nan 8.280 nan 0.000 0.550 43 P HA 0.009 nan 4.420 nan 0.000 0.215 43 P C 0.145 177.411 177.300 -0.057 0.000 1.153 43 P CA 1.834 64.947 63.100 0.022 0.000 0.853 43 P CB 0.389 32.103 31.700 0.022 0.000 0.788 44 A N -1.208 121.566 122.820 -0.075 0.000 2.594 44 A HA 0.399 4.719 4.320 0.000 0.000 0.296 44 A C -1.431 175.965 177.584 -0.312 0.000 1.056 44 A CA -0.681 51.261 52.037 -0.159 0.000 0.693 44 A CB 0.374 19.204 19.000 -0.284 0.000 1.278 44 A HN -0.176 nan 8.150 nan 0.000 0.408 45 D N 0.322 120.424 120.400 -0.497 0.000 2.400 45 D HA 0.425 5.065 4.640 0.000 0.000 0.238 45 D C 0.294 175.966 176.300 -1.046 0.000 1.157 45 D CA 0.917 54.076 54.000 -1.401 0.000 0.889 45 D CB -0.262 40.096 40.800 -0.736 0.000 1.199 45 D HN 0.563 nan 8.370 nan 0.000 0.436 46 F N -1.016 117.929 119.950 -1.676 0.000 3.039 46 F HA -0.263 4.264 4.527 0.000 0.000 0.287 46 F C 0.409 175.925 175.800 -0.472 0.000 0.956 46 F CA 0.425 57.968 58.000 -0.762 0.000 0.971 46 F CB -1.735 36.959 39.000 -0.510 0.000 0.943 46 F HN 0.095 nan 8.300 nan 0.000 0.766 47 T N 0.200 114.588 114.554 -0.277 0.000 2.921 47 T HA 0.316 4.666 4.350 0.000 0.000 0.297 47 T C -1.316 173.397 174.700 0.022 0.000 1.013 47 T CA -1.121 60.909 62.100 -0.117 0.000 0.990 47 T CB 2.381 71.153 68.868 -0.159 0.000 1.023 47 T HN -0.148 nan 8.240 nan 0.000 0.447 48 P HA -0.061 nan 4.420 nan 0.000 0.216 48 P C 1.511 178.903 177.300 0.153 0.000 1.153 48 P CA 0.938 64.099 63.100 0.102 0.000 0.848 48 P CB 0.165 31.904 31.700 0.065 0.000 0.787 49 V N 0.202 120.200 119.914 0.140 0.000 2.453 49 V HA -0.207 3.914 4.120 0.000 0.000 0.247 49 V C 2.925 179.162 176.094 0.238 0.000 1.048 49 V CA 1.900 64.296 62.300 0.160 0.000 1.049 49 V CB -1.455 30.452 31.823 0.139 0.000 0.672 49 V HN 0.166 nan 8.190 nan 0.000 0.457 50 C N -0.186 119.290 119.300 0.293 0.000 2.429 50 C HA -0.164 4.296 4.460 0.000 0.000 0.277 50 C C 2.959 178.305 174.990 0.593 0.000 1.262 50 C CA 1.624 60.927 59.018 0.476 0.000 1.733 50 C CB -1.400 26.591 27.740 0.419 0.000 2.010 50 C HN 0.602 nan 8.230 nan 0.000 0.483 51 T N 1.316 116.197 114.554 0.545 0.000 2.746 51 T HA -0.187 4.163 4.350 0.000 0.000 0.267 51 T C 1.956 176.827 174.700 0.285 0.000 1.039 51 T CA 2.334 64.678 62.100 0.407 0.000 1.142 51 T CB -0.730 68.370 68.868 0.386 0.000 0.866 51 T HN 0.837 nan 8.240 nan 0.000 0.444 52 T N 1.073 115.777 114.554 0.250 0.000 2.759 52 T HA -0.126 4.224 4.350 0.000 0.000 0.269 52 T C 1.745 176.538 174.700 0.156 0.000 1.042 52 T CA 1.341 63.547 62.100 0.175 0.000 1.140 52 T CB -0.389 68.556 68.868 0.128 0.000 0.864 52 T HN 0.485 nan 8.240 nan 0.000 0.455 53 E N 0.048 120.378 120.200 0.215 0.000 2.072 53 E HA 0.050 4.400 4.350 0.000 0.000 0.190 53 E C 1.808 178.545 176.600 0.227 0.000 0.982 53 E CA 0.806 57.298 56.400 0.153 0.000 0.803 53 E CB -0.244 29.601 29.700 0.242 0.000 0.755 53 E HN 0.502 nan 8.360 nan 0.000 0.453 54 F N 0.467 120.544 119.950 0.211 0.000 2.234 54 F HA -0.172 4.355 4.527 0.000 0.000 0.299 54 F C 2.221 178.114 175.800 0.156 0.000 1.087 54 F CA 0.705 58.837 58.000 0.220 0.000 1.340 54 F CB -0.263 38.638 39.000 -0.166 0.000 1.031 54 F HN -0.122 nan 8.300 nan 0.000 0.500 55 V N -1.393 118.647 119.914 0.209 0.000 2.358 55 V HA -0.260 3.860 4.120 0.000 0.000 0.246 55 V C 2.497 178.651 176.094 0.100 0.000 1.047 55 V CA 1.976 64.352 62.300 0.125 0.000 1.035 55 V CB -0.661 31.223 31.823 0.102 0.000 0.658 55 V HN 0.410 nan 8.190 nan 0.000 0.452 56 S N -0.628 115.098 115.700 0.045 0.000 2.368 56 S HA -0.160 4.310 4.470 0.000 0.000 0.224 56 S C 1.925 176.482 174.600 -0.072 0.000 1.029 56 S CA 1.526 59.688 58.200 -0.063 0.000 0.988 56 S CB -0.431 62.657 63.200 -0.187 0.000 0.838 56 S HN 0.505 nan 8.310 nan 0.000 0.462 57 F N 1.892 121.785 119.950 -0.096 0.000 2.102 57 F HA -0.011 4.516 4.527 0.000 0.000 0.298 57 F C 2.735 178.615 175.800 0.133 0.000 1.105 57 F CA 1.064 58.988 58.000 -0.127 0.000 1.239 57 F CB -0.682 38.001 39.000 -0.528 0.000 0.991 57 F HN 0.308 nan 8.300 nan 0.000 0.474 58 A N 0.353 123.437 122.820 0.440 0.000 1.883 58 A HA -0.223 4.097 4.320 0.000 0.000 0.217 58 A C 2.231 179.975 177.584 0.266 0.000 1.186 58 A CA 1.712 53.956 52.037 0.344 0.000 0.624 58 A CB -0.730 18.371 19.000 0.169 0.000 0.822 58 A HN 0.313 nan 8.150 nan 0.000 0.444 59 R N -0.912 119.696 120.500 0.180 0.000 2.127 59 R HA -0.081 4.260 4.340 0.000 0.000 0.238 59 R C 1.714 178.101 176.300 0.144 0.000 1.134 59 R CA 1.493 57.670 56.100 0.130 0.000 0.975 59 R CB -0.204 30.136 30.300 0.068 0.000 0.865 59 R HN 0.461 nan 8.270 nan 0.000 0.447 60 R N -0.932 119.678 120.500 0.184 0.000 2.393 60 R HA 0.031 4.371 4.340 0.000 0.000 0.244 60 R C 1.153 177.652 176.300 0.332 0.000 0.920 60 R CA -0.181 56.011 56.100 0.154 0.000 1.076 60 R CB 0.085 30.419 30.300 0.056 0.000 1.119 60 R HN 0.149 nan 8.270 nan 0.000 0.524 61 Y N 2.325 122.791 120.300 0.277 0.000 2.114 61 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 61 Y C 2.244 178.288 175.900 0.239 0.000 1.165 61 Y CA 2.061 60.352 58.100 0.319 0.000 1.148 61 Y CB -0.100 38.527 38.460 0.278 0.000 0.972 61 Y HN 0.127 nan 8.280 nan 0.000 0.504 62 E N -0.483 119.821 120.200 0.173 0.000 2.110 62 E HA -0.230 4.120 4.350 0.000 0.000 0.193 62 E C 1.675 178.257 176.600 -0.030 0.000 0.988 62 E CA 1.523 57.930 56.400 0.012 0.000 0.804 62 E CB -0.174 29.566 29.700 0.067 0.000 0.745 62 E HN 0.448 nan 8.360 nan 0.000 0.458 63 D N -0.136 120.248 120.400 -0.027 0.000 2.149 63 D HA -0.173 4.467 4.640 0.000 0.000 0.198 63 D C 1.620 177.781 176.300 -0.231 0.000 0.990 63 D CA 0.991 54.919 54.000 -0.121 0.000 0.839 63 D CB -0.368 40.301 40.800 -0.218 0.000 0.948 63 D HN 0.281 nan 8.370 nan 0.000 0.460 64 F N 1.105 120.978 119.950 -0.129 0.000 2.113 64 F HA -0.112 4.416 4.527 0.000 0.000 0.297 64 F C 2.684 178.369 175.800 -0.192 0.000 1.103 64 F CA 0.942 58.845 58.000 -0.161 0.000 1.248 64 F CB -0.211 38.707 39.000 -0.137 0.000 0.999 64 F HN -0.087 nan 8.300 nan 0.000 0.475 65 Q N -0.306 119.428 119.800 -0.110 0.000 2.124 65 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 65 Q C 2.204 178.164 176.000 -0.068 0.000 0.977 65 Q CA 1.295 57.009 55.803 -0.147 0.000 0.850 65 Q CB -0.247 28.349 28.738 -0.236 0.000 0.901 65 Q HN 0.227 nan 8.270 nan 0.000 0.429 66 R N 0.481 120.942 120.500 -0.064 0.000 2.120 66 R HA -0.067 4.273 4.340 0.000 0.000 0.234 66 R C 1.723 177.993 176.300 -0.050 0.000 1.123 66 R CA 1.002 57.075 56.100 -0.044 0.000 0.975 66 R CB -0.025 30.252 30.300 -0.038 0.000 0.866 66 R HN 0.226 nan 8.270 nan 0.000 0.446 67 L N -1.269 119.912 121.223 -0.069 0.000 2.591 67 L HA 0.254 4.595 4.340 0.000 0.000 0.228 67 L C 0.795 177.599 176.870 -0.109 0.000 1.133 67 L CA 0.428 55.204 54.840 -0.107 0.000 0.880 67 L CB 0.107 42.072 42.059 -0.157 0.000 1.033 67 L HN 0.477 nan 8.230 nan 0.000 0.450 68 G N 0.915 109.693 108.800 -0.037 0.000 2.204 68 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 68 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 68 G C -0.308 174.641 174.900 0.081 0.000 1.062 68 G CA -0.075 45.039 45.100 0.024 0.000 0.798 68 G HN 0.103 nan 8.290 nan 0.000 0.496 69 V N 0.109 120.067 119.914 0.074 0.000 2.638 69 V HA 0.644 4.764 4.120 0.000 0.000 0.306 69 V C -0.440 175.715 176.094 0.103 0.000 1.052 69 V CA -1.050 61.338 62.300 0.147 0.000 0.885 69 V CB 2.040 33.980 31.823 0.196 0.000 0.999 69 V HN 0.303 nan 8.190 nan 0.000 0.424 70 D N 2.460 122.905 120.400 0.075 0.000 2.326 70 D HA 0.688 5.328 4.640 0.000 0.000 0.248 70 D C -0.953 175.262 176.300 -0.140 0.000 1.001 70 D CA -0.299 53.721 54.000 0.033 0.000 0.961 70 D CB 2.146 43.017 40.800 0.119 0.000 1.183 70 D HN 0.342 nan 8.370 nan 0.000 0.502 71 L N 1.824 122.980 121.223 -0.113 0.000 2.346 71 L HA 0.607 4.947 4.340 0.000 0.000 0.274 71 L C -0.289 176.401 176.870 -0.300 0.000 1.007 71 L CA -0.822 53.741 54.840 -0.462 0.000 0.818 71 L CB 2.319 43.742 42.059 -1.060 0.000 1.284 71 L HN 0.263 nan 8.230 nan 0.000 0.424 72 I N 0.964 121.369 120.570 -0.276 0.000 2.607 72 I HA 0.599 4.769 4.170 0.000 0.000 0.290 72 I C -0.048 175.860 176.117 -0.349 0.000 1.129 72 I CA -0.193 61.020 61.300 -0.146 0.000 1.042 72 I CB 1.940 39.879 38.000 -0.101 0.000 1.242 72 I HN 0.637 nan 8.210 nan 0.000 0.421 73 G N 6.720 115.323 108.800 -0.328 0.000 2.537 73 G HA2 0.644 4.605 3.960 0.000 0.000 0.297 73 G HA3 0.644 4.605 3.960 0.000 0.000 0.297 73 G C -1.430 173.307 174.900 -0.272 0.000 1.310 73 G CA -0.468 44.209 45.100 -0.704 0.000 1.027 73 G HN 0.491 nan 8.290 nan 0.000 0.505 74 L N 0.337 121.466 121.223 -0.157 0.000 2.641 74 L HA 0.619 4.960 4.340 0.000 0.000 0.261 74 L C -0.556 176.270 176.870 -0.072 0.000 0.926 74 L CA -0.431 54.386 54.840 -0.037 0.000 0.917 74 L CB 1.057 43.100 42.059 -0.025 0.000 1.361 74 L HN 1.058 nan 8.230 nan 0.000 0.417 75 S N 2.779 118.460 115.700 -0.032 0.000 2.671 75 S HA 0.470 4.940 4.470 0.000 0.000 0.277 75 S C 0.185 174.787 174.600 0.002 0.000 1.165 75 S CA 0.004 58.093 58.200 -0.184 0.000 0.822 75 S CB 1.889 64.783 63.200 -0.510 0.000 1.150 75 S HN 0.487 nan 8.310 nan 0.000 0.479 76 V N 1.252 121.152 119.914 -0.023 0.000 3.510 76 V HA 0.076 4.196 4.120 0.000 0.000 0.270 76 V C 0.201 176.283 176.094 -0.019 0.000 1.201 76 V CA 0.942 63.229 62.300 -0.022 0.000 1.166 76 V CB -1.191 30.591 31.823 -0.067 0.000 0.825 76 V HN 0.773 nan 8.190 nan 0.000 0.484 77 D N 0.681 121.086 120.400 0.008 0.000 2.363 77 D HA 0.138 4.778 4.640 0.000 0.000 0.240 77 D C 0.525 176.677 176.300 -0.247 0.000 1.236 77 D CA 0.661 54.624 54.000 -0.061 0.000 0.927 77 D CB 1.012 41.814 40.800 0.004 0.000 1.150 77 D HN 0.482 nan 8.370 nan 0.000 0.458 78 S N -1.217 114.338 115.700 -0.243 0.000 2.707 78 S HA 0.172 4.643 4.470 0.000 0.000 0.276 78 S C 1.407 175.654 174.600 -0.588 0.000 1.179 78 S CA -0.527 57.511 58.200 -0.270 0.000 0.992 78 S CB 1.294 64.507 63.200 0.022 0.000 1.030 78 S HN 0.361 nan 8.310 nan 0.000 0.554 79 V N -1.282 118.289 119.914 -0.570 0.000 2.759 79 V HA -0.024 4.097 4.120 0.000 0.000 0.256 79 V C 1.734 177.570 176.094 -0.431 0.000 1.080 79 V CA 1.322 63.304 62.300 -0.530 0.000 1.101 79 V CB -1.612 29.905 31.823 -0.510 0.000 0.698 79 V HN 0.788 nan 8.190 nan 0.000 0.477 80 F N 1.368 121.293 119.950 -0.041 0.000 2.146 80 F HA -0.020 4.507 4.527 0.000 0.000 0.298 80 F C 2.802 178.657 175.800 0.093 0.000 1.096 80 F CA 1.636 59.657 58.000 0.035 0.000 1.275 80 F CB -0.847 38.168 39.000 0.025 0.000 1.008 80 F HN 0.078 nan 8.300 nan 0.000 0.480 81 S N -0.906 114.913 115.700 0.199 0.000 2.356 81 S HA -0.195 4.275 4.470 0.000 0.000 0.223 81 S C 1.817 176.591 174.600 0.289 0.000 1.032 81 S CA 1.231 59.592 58.200 0.268 0.000 1.005 81 S CB -0.478 62.826 63.200 0.174 0.000 0.867 81 S HN 0.358 nan 8.310 nan 0.000 0.449 82 H N 1.280 120.423 119.070 0.122 0.000 2.319 82 H HA -0.046 4.510 4.556 0.000 0.000 0.297 82 H C 2.088 177.479 175.328 0.104 0.000 1.097 82 H CA 1.346 57.462 56.048 0.115 0.000 1.285 82 H CB -0.765 29.021 29.762 0.041 0.000 1.368 82 H HN 0.376 nan 8.280 nan 0.000 0.495 83 I N 0.264 120.970 120.570 0.226 0.000 2.353 83 I HA -0.182 3.988 4.170 0.000 0.000 0.248 83 I C 2.315 178.551 176.117 0.197 0.000 1.119 83 I CA 0.811 62.206 61.300 0.158 0.000 1.417 83 I CB -0.078 37.999 38.000 0.127 0.000 1.078 83 I HN 0.025 nan 8.210 nan 0.000 0.421 84 K N 0.060 120.632 120.400 0.286 0.000 2.057 84 K HA -0.231 4.089 4.320 0.000 0.000 0.207 84 K C 1.813 178.670 176.600 0.427 0.000 1.049 84 K CA 1.398 57.915 56.287 0.383 0.000 0.931 84 K CB -0.706 32.116 32.500 0.536 0.000 0.714 84 K HN 0.397 nan 8.250 nan 0.000 0.440 85 W N 2.601 123.863 121.300 -0.064 0.000 2.358 85 W HA -0.139 4.521 4.660 0.000 0.000 0.303 85 W C 1.702 178.143 176.519 -0.131 0.000 1.208 85 W CA 1.399 58.412 57.345 -0.552 0.000 1.274 85 W CB -0.207 28.690 29.460 -0.938 0.000 1.138 85 W HN 0.013 nan 8.180 nan 0.000 0.515 86 K N -0.091 120.244 120.400 -0.109 0.000 2.097 86 K HA -0.188 4.132 4.320 0.000 0.000 0.206 86 K C 1.913 178.478 176.600 -0.058 0.000 1.049 86 K CA 1.836 57.992 56.287 -0.219 0.000 0.933 86 K CB -0.296 32.098 32.500 -0.176 0.000 0.717 86 K HN 0.263 nan 8.250 nan 0.000 0.442 87 E N -0.228 120.015 120.200 0.072 0.000 2.072 87 E HA -0.204 4.146 4.350 0.000 0.000 0.191 87 E C 1.718 178.400 176.600 0.137 0.000 0.985 87 E CA 0.935 57.391 56.400 0.092 0.000 0.801 87 E CB -0.140 29.648 29.700 0.148 0.000 0.750 87 E HN 0.382 nan 8.360 nan 0.000 0.452 88 W N 1.608 122.991 121.300 0.140 0.000 2.321 88 W HA -0.211 4.449 4.660 0.000 0.000 0.306 88 W C 1.785 178.410 176.519 0.176 0.000 1.217 88 W CA 1.535 59.038 57.345 0.263 0.000 1.257 88 W CB -0.092 29.597 29.460 0.381 0.000 1.145 88 W HN -0.028 nan 8.180 nan 0.000 0.509 89 I N -0.010 120.680 120.570 0.201 0.000 2.252 89 I HA -0.262 3.909 4.170 0.000 0.000 0.245 89 I C 2.497 178.541 176.117 -0.122 0.000 1.102 89 I CA 1.729 63.051 61.300 0.037 0.000 1.385 89 I CB -0.704 37.221 38.000 -0.125 0.000 1.064 89 I HN 0.073 nan 8.210 nan 0.000 0.414 90 E N 1.214 121.346 120.200 -0.112 0.000 2.072 90 E HA -0.275 4.075 4.350 0.000 0.000 0.191 90 E C 2.347 178.844 176.600 -0.171 0.000 0.985 90 E CA 1.156 57.483 56.400 -0.120 0.000 0.801 90 E CB 0.075 29.720 29.700 -0.092 0.000 0.750 90 E HN 0.321 nan 8.360 nan 0.000 0.452 91 R N -0.539 119.825 120.500 -0.227 0.000 2.073 91 R HA -0.104 4.236 4.340 0.000 0.000 0.229 91 R C 2.030 178.001 176.300 -0.547 0.000 1.120 91 R CA 1.585 57.464 56.100 -0.369 0.000 0.967 91 R CB -0.093 29.946 30.300 -0.435 0.000 0.862 91 R HN 0.296 nan 8.270 nan 0.000 0.436 92 H N -1.146 117.565 119.070 -0.598 0.000 2.595 92 H HA 0.153 4.709 4.556 0.000 0.000 0.265 92 H C 1.482 176.568 175.328 -0.403 0.000 0.953 92 H CA 0.885 56.561 56.048 -0.619 0.000 1.197 92 H CB 0.741 29.801 29.762 -1.171 0.000 1.438 92 H HN 0.271 nan 8.280 nan 0.000 0.531 93 I N -0.961 119.486 120.570 -0.204 0.000 4.323 93 I HA 0.125 4.295 4.170 0.000 0.000 0.328 93 I C 1.250 177.324 176.117 -0.072 0.000 1.310 93 I CA 0.471 61.725 61.300 -0.077 0.000 1.186 93 I CB 1.069 39.073 38.000 0.007 0.000 1.130 93 I HN 0.236 nan 8.210 nan 0.000 0.411 94 G N 2.058 110.793 108.800 -0.107 0.000 2.137 94 G HA2 -0.197 3.764 3.960 0.000 0.000 0.237 94 G HA3 -0.197 3.764 3.960 0.000 0.000 0.237 94 G C -0.053 174.814 174.900 -0.056 0.000 1.002 94 G CA 0.004 45.053 45.100 -0.085 0.000 0.702 94 G HN 0.157 nan 8.290 nan 0.000 0.515 95 V N 0.333 120.214 119.914 -0.055 0.000 2.495 95 V HA 0.632 4.753 4.120 0.000 0.000 0.298 95 V C 0.609 176.667 176.094 -0.061 0.000 1.031 95 V CA -0.915 61.364 62.300 -0.035 0.000 0.871 95 V CB 1.770 33.587 31.823 -0.009 0.000 0.988 95 V HN 0.487 nan 8.190 nan 0.000 0.432 96 R N 4.754 125.222 120.500 -0.054 0.000 2.312 96 R HA 0.483 4.824 4.340 0.000 0.000 0.311 96 R C -0.780 175.443 176.300 -0.127 0.000 1.004 96 R CA -0.660 55.389 56.100 -0.085 0.000 0.902 96 R CB 0.763 31.027 30.300 -0.061 0.000 1.073 96 R HN 0.530 nan 8.270 nan 0.000 0.457 97 I N 7.916 128.357 120.570 -0.214 0.000 2.396 97 I HA 0.171 4.341 4.170 0.000 0.000 0.289 97 I C -1.474 174.386 176.117 -0.429 0.000 1.056 97 I CA -2.666 58.401 61.300 -0.388 0.000 1.365 97 I CB 1.132 38.833 38.000 -0.498 0.000 1.407 97 I HN 0.680 nan 8.210 nan 0.000 0.509 98 P HA 0.105 nan 4.420 nan 0.000 0.267 98 P C -0.293 176.875 177.300 -0.220 0.000 1.289 98 P CA 0.307 63.232 63.100 -0.291 0.000 0.866 98 P CB 0.210 31.781 31.700 -0.214 0.000 1.309 99 F N -0.334 119.457 119.950 -0.265 0.000 2.594 99 F HA 0.860 5.387 4.527 0.000 0.000 0.335 99 F C -2.877 172.724 175.800 -0.331 0.000 1.058 99 F CA -3.768 54.099 58.000 -0.222 0.000 0.981 99 F CB -0.384 38.394 39.000 -0.371 0.000 1.289 99 F HN -0.370 nan 8.300 nan 0.000 0.490 100 P HA 0.369 nan 4.420 nan 0.000 0.277 100 P C -0.861 176.351 177.300 -0.145 0.000 1.240 100 P CA -0.006 62.726 63.100 -0.614 0.000 0.798 100 P CB 1.731 33.081 31.700 -0.584 0.000 0.979 101 I N 2.212 122.680 120.570 -0.169 0.000 2.465 101 I HA 0.367 4.537 4.170 0.000 0.000 0.291 101 I C 0.638 176.745 176.117 -0.017 0.000 1.014 101 I CA -1.172 60.056 61.300 -0.119 0.000 1.093 101 I CB 1.722 39.472 38.000 -0.416 0.000 1.267 101 I HN 0.151 nan 8.210 nan 0.000 0.431 102 I N 4.791 125.368 120.570 0.011 0.000 2.588 102 I HA 0.242 4.413 4.170 0.000 0.000 0.283 102 I C 0.689 176.946 176.117 0.233 0.000 1.119 102 I CA 0.070 61.414 61.300 0.073 0.000 1.419 102 I CB 1.028 39.045 38.000 0.028 0.000 1.394 102 I HN 0.645 nan 8.210 nan 0.000 0.562 103 A N 4.514 127.428 122.820 0.156 0.000 2.249 103 A HA 0.382 4.702 4.320 0.000 0.000 0.314 103 A C -0.346 177.247 177.584 0.016 0.000 1.290 103 A CA -0.310 51.762 52.037 0.059 0.000 0.893 103 A CB 0.329 19.242 19.000 -0.145 0.000 1.165 103 A HN 0.737 nan 8.150 nan 0.000 0.530 104 D N 3.264 123.676 120.400 0.018 0.000 2.861 104 D HA 0.354 4.995 4.640 0.000 0.000 0.357 104 D C -2.005 174.285 176.300 -0.016 0.000 1.250 104 D CA -1.477 52.524 54.000 0.002 0.000 0.802 104 D CB 0.748 41.559 40.800 0.017 0.000 1.141 104 D HN 0.189 nan 8.370 nan 0.000 0.489 105 P HA -0.166 nan 4.420 nan 0.000 0.218 105 P C 0.974 178.256 177.300 -0.031 0.000 1.146 105 P CA 1.069 64.150 63.100 -0.032 0.000 0.820 105 P CB 0.241 31.927 31.700 -0.023 0.000 0.778 106 Q N -2.138 117.649 119.800 -0.022 0.000 2.280 106 Q HA 0.226 4.566 4.340 0.000 0.000 0.201 106 Q C 1.405 177.391 176.000 -0.023 0.000 0.890 106 Q CA 0.635 56.424 55.803 -0.023 0.000 0.947 106 Q CB -0.169 28.560 28.738 -0.016 0.000 1.081 106 Q HN 0.251 nan 8.270 nan 0.000 0.502 107 G N 0.740 109.527 108.800 -0.021 0.000 2.175 107 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 107 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 107 G C 1.052 175.951 174.900 -0.002 0.000 0.979 107 G CA 1.086 46.179 45.100 -0.011 0.000 0.663 107 G HN 0.374 nan 8.290 nan 0.000 0.533 108 T N 0.260 114.811 114.554 -0.005 0.000 2.652 108 T HA -0.154 4.196 4.350 0.000 0.000 0.267 108 T C 2.558 177.256 174.700 -0.003 0.000 1.039 108 T CA 1.973 64.070 62.100 -0.006 0.000 1.153 108 T CB -0.310 68.554 68.868 -0.007 0.000 0.863 108 T HN 0.339 nan 8.240 nan 0.000 0.428 109 V N 1.723 121.639 119.914 0.003 0.000 2.343 109 V HA -0.170 3.950 4.120 0.000 0.000 0.247 109 V C 2.887 178.992 176.094 0.017 0.000 1.051 109 V CA 1.712 64.017 62.300 0.007 0.000 1.036 109 V CB -1.250 30.589 31.823 0.028 0.000 0.654 109 V HN 0.553 nan 8.190 nan 0.000 0.451 110 A N 0.016 122.859 122.820 0.038 0.000 1.930 110 A HA -0.203 4.117 4.320 0.000 0.000 0.217 110 A C 2.365 179.995 177.584 0.077 0.000 1.175 110 A CA 1.728 53.811 52.037 0.077 0.000 0.627 110 A CB -0.440 18.603 19.000 0.072 0.000 0.815 110 A HN 0.529 nan 8.150 nan 0.000 0.443 111 R N -0.835 119.688 120.500 0.039 0.000 2.092 111 R HA 0.020 4.360 4.340 0.000 0.000 0.231 111 R C 2.322 178.631 176.300 0.016 0.000 1.119 111 R CA 1.037 57.155 56.100 0.030 0.000 0.970 111 R CB -0.231 30.074 30.300 0.008 0.000 0.864 111 R HN 0.385 nan 8.270 nan 0.000 0.440 112 R N 0.528 121.019 120.500 -0.014 0.000 2.152 112 R HA -0.045 4.296 4.340 0.000 0.000 0.232 112 R C 1.643 177.906 176.300 -0.062 0.000 1.117 112 R CA 0.997 57.063 56.100 -0.057 0.000 0.981 112 R CB -0.052 30.184 30.300 -0.106 0.000 0.870 112 R HN 0.274 nan 8.270 nan 0.000 0.451 113 L N -0.677 120.540 121.223 -0.009 0.000 2.607 113 L HA 0.238 4.579 4.340 0.000 0.000 0.228 113 L C 0.868 177.934 176.870 0.325 0.000 1.123 113 L CA 0.155 55.042 54.840 0.079 0.000 0.890 113 L CB 0.372 42.435 42.059 0.006 0.000 1.103 113 L HN 0.278 nan 8.230 nan 0.000 0.468 114 G N 1.074 109.999 108.800 0.208 0.000 2.246 114 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 114 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 114 G C 0.493 175.604 174.900 0.352 0.000 1.055 114 G CA 0.197 45.420 45.100 0.205 0.000 0.851 114 G HN 0.368 nan 8.290 nan 0.000 0.500 115 L N -1.083 120.341 121.223 0.335 0.000 2.607 115 L HA 0.392 4.732 4.340 0.000 0.000 0.228 115 L C 1.133 178.185 176.870 0.304 0.000 1.123 115 L CA 0.049 55.117 54.840 0.380 0.000 0.890 115 L CB 0.259 42.509 42.059 0.318 0.000 1.103 115 L HN 0.228 nan 8.230 nan 0.000 0.468 116 L N -0.140 121.243 121.223 0.266 0.000 2.262 116 L HA 0.348 4.689 4.340 0.000 0.000 0.288 116 L C -0.219 176.811 176.870 0.266 0.000 1.035 116 L CA -0.406 54.552 54.840 0.197 0.000 0.820 116 L CB 0.764 42.880 42.059 0.094 0.000 1.204 116 L HN 0.068 nan 8.230 nan 0.000 0.424 117 H N 1.234 120.317 119.070 0.022 0.000 2.994 117 H HA 0.459 5.015 4.556 0.000 0.000 0.276 117 H C 0.631 175.961 175.328 0.003 0.000 1.575 117 H CA -0.152 55.891 56.048 -0.008 0.000 1.583 117 H CB 1.261 31.012 29.762 -0.017 0.000 1.735 117 H HN 0.518 nan 8.280 nan 0.000 0.901 118 A N -0.211 122.685 122.820 0.128 0.000 2.238 118 A HA -0.035 4.285 4.320 0.000 0.000 0.208 118 A C 1.848 179.477 177.584 0.075 0.000 1.177 118 A CA 0.924 53.001 52.037 0.066 0.000 0.804 118 A CB -0.495 18.524 19.000 0.032 0.000 0.823 118 A HN 0.767 nan 8.150 nan 0.000 0.482 119 E N -0.360 119.900 120.200 0.100 0.000 2.208 119 E HA -0.024 4.326 4.350 0.000 0.000 0.193 119 E C 0.289 176.935 176.600 0.076 0.000 0.988 119 E CA 0.858 57.304 56.400 0.077 0.000 0.828 119 E CB 0.076 29.822 29.700 0.077 0.000 0.763 119 E HN 0.445 nan 8.360 nan 0.000 0.478 120 S N -2.144 113.609 115.700 0.088 0.000 2.543 120 S HA 0.524 4.994 4.470 0.000 0.000 0.271 120 S C -0.155 174.486 174.600 0.068 0.000 1.148 120 S CA -0.191 58.063 58.200 0.090 0.000 0.914 120 S CB 1.619 64.902 63.200 0.139 0.000 1.096 120 S HN 0.109 nan 8.310 nan 0.000 0.471 121 A N 2.857 125.702 122.820 0.042 0.000 2.178 121 A HA 0.200 4.520 4.320 0.000 0.000 0.211 121 A C 1.819 179.392 177.584 -0.017 0.000 1.157 121 A CA 1.449 53.496 52.037 0.016 0.000 0.780 121 A CB -0.543 18.460 19.000 0.005 0.000 0.828 121 A HN 0.865 nan 8.150 nan 0.000 0.476 122 T N -1.619 112.911 114.554 -0.040 0.000 3.000 122 T HA 0.171 4.521 4.350 0.000 0.000 0.248 122 T C 0.350 174.838 174.700 -0.355 0.000 1.034 122 T CA 0.033 62.022 62.100 -0.186 0.000 1.060 122 T CB -0.121 68.617 68.868 -0.216 0.000 0.983 122 T HN 0.502 nan 8.240 nan 0.000 0.482 123 H N 1.957 121.034 119.070 0.011 0.000 2.524 123 H HA 0.394 4.950 4.556 0.000 0.000 0.353 123 H C 0.136 175.477 175.328 0.023 0.000 1.136 123 H CA -0.342 55.706 56.048 0.001 0.000 1.193 123 H CB 1.706 31.463 29.762 -0.007 0.000 1.558 123 H HN 0.339 nan 8.280 nan 0.000 0.515 124 T N -0.670 113.959 114.554 0.124 0.000 2.860 124 T HA 0.301 4.652 4.350 0.000 0.000 0.299 124 T C 1.191 175.961 174.700 0.117 0.000 1.045 124 T CA -0.756 61.413 62.100 0.115 0.000 1.071 124 T CB 0.542 69.471 68.868 0.103 0.000 0.985 124 T HN 0.385 nan 8.240 nan 0.000 0.537 125 V N 0.602 120.569 119.914 0.088 0.000 3.799 125 V HA 0.423 4.543 4.120 0.000 0.000 0.273 125 V C 0.627 176.811 176.094 0.151 0.000 0.973 125 V CA -1.070 61.268 62.300 0.064 0.000 0.979 125 V CB -0.262 31.484 31.823 -0.129 0.000 1.242 125 V HN 0.898 nan 8.190 nan 0.000 0.426 126 R N 0.872 121.485 120.500 0.188 0.000 2.755 126 R HA 0.503 4.844 4.340 0.000 0.000 0.268 126 R C 0.215 176.645 176.300 0.216 0.000 1.295 126 R CA 0.136 56.380 56.100 0.241 0.000 1.379 126 R CB 0.581 31.029 30.300 0.248 0.000 1.170 126 R HN 0.982 nan 8.270 nan 0.000 0.584 127 G N 0.550 109.465 108.800 0.192 0.000 2.451 127 G HA2 0.474 4.434 3.960 0.000 0.000 0.303 127 G HA3 0.474 4.434 3.960 0.000 0.000 0.303 127 G C -0.666 174.256 174.900 0.037 0.000 1.166 127 G CA -0.297 44.825 45.100 0.036 0.000 0.884 127 G HN 0.209 nan 8.290 nan 0.000 0.514 128 V N 1.205 120.990 119.914 -0.215 0.000 2.567 128 V HA 0.362 4.482 4.120 0.000 0.000 0.298 128 V C -1.261 174.653 176.094 -0.300 0.000 1.047 128 V CA -0.635 61.626 62.300 -0.065 0.000 0.880 128 V CB 1.281 33.087 31.823 -0.029 0.000 1.009 128 V HN 0.607 nan 8.190 nan 0.000 0.429 129 F N 4.889 124.830 119.950 -0.014 0.000 2.436 129 F HA 0.626 5.153 4.527 0.000 0.000 0.340 129 F C 0.156 175.886 175.800 -0.116 0.000 1.113 129 F CA -0.776 57.207 58.000 -0.028 0.000 1.022 129 F CB 1.648 40.702 39.000 0.091 0.000 1.128 129 F HN 0.208 nan 8.300 nan 0.000 0.466 130 I N 4.911 125.493 120.570 0.019 0.000 2.330 130 I HA 0.374 4.545 4.170 0.000 0.000 0.289 130 I C -0.543 175.491 176.117 -0.138 0.000 1.001 130 I CA -0.616 60.672 61.300 -0.019 0.000 1.193 130 I CB 1.160 39.217 38.000 0.094 0.000 1.345 130 I HN 0.181 nan 8.210 nan 0.000 0.461 131 V N 5.963 125.618 119.914 -0.432 0.000 2.540 131 V HA 0.299 4.420 4.120 0.000 0.000 0.302 131 V C -0.077 175.586 176.094 -0.718 0.000 1.035 131 V CA -0.720 61.187 62.300 -0.656 0.000 0.873 131 V CB 2.258 33.245 31.823 -1.393 0.000 0.992 131 V HN 0.801 nan 8.190 nan 0.000 0.428 132 D N 4.057 123.906 120.400 -0.919 0.000 2.506 132 D HA 0.410 5.051 4.640 0.000 0.000 0.272 132 D C 1.070 176.809 176.300 -0.936 0.000 1.214 132 D CA -0.085 52.855 54.000 -1.766 0.000 1.067 132 D CB 1.208 40.860 40.800 -1.914 0.000 1.117 132 D HN 0.493 nan 8.370 nan 0.000 0.578 133 A N -0.800 121.493 122.820 -0.877 0.000 2.209 133 A HA -0.048 4.272 4.320 0.000 0.000 0.212 133 A C 1.866 179.375 177.584 -0.125 0.000 1.158 133 A CA 0.570 52.466 52.037 -0.234 0.000 0.742 133 A CB -0.628 18.381 19.000 0.015 0.000 0.790 133 A HN 0.478 nan 8.150 nan 0.000 0.472 134 R N -1.286 119.100 120.500 -0.190 0.000 2.317 134 R HA 0.218 4.558 4.340 0.000 0.000 0.208 134 R C 1.181 177.448 176.300 -0.056 0.000 0.914 134 R CA 0.533 56.578 56.100 -0.092 0.000 1.060 134 R CB 0.029 30.270 30.300 -0.097 0.000 1.015 134 R HN 0.595 nan 8.270 nan 0.000 0.498 135 G N 0.720 109.481 108.800 -0.066 0.000 2.160 135 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 135 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 135 G C -0.026 174.882 174.900 0.013 0.000 1.008 135 G CA 0.106 45.229 45.100 0.038 0.000 0.724 135 G HN 0.155 nan 8.290 nan 0.000 0.514 136 V N 1.632 121.480 119.914 -0.110 0.000 2.427 136 V HA 0.466 4.586 4.120 0.000 0.000 0.286 136 V C 1.143 177.172 176.094 -0.109 0.000 1.034 136 V CA -0.897 61.359 62.300 -0.074 0.000 0.893 136 V CB 1.656 33.414 31.823 -0.107 0.000 0.982 136 V HN 0.316 nan 8.190 nan 0.000 0.452 137 I N 6.043 126.620 120.570 0.012 0.000 2.598 137 I HA 0.148 4.318 4.170 0.000 0.000 0.284 137 I C 1.183 177.301 176.117 0.002 0.000 1.140 137 I CA 0.025 61.359 61.300 0.058 0.000 1.420 137 I CB 0.425 38.543 38.000 0.197 0.000 1.387 137 I HN 0.633 nan 8.210 nan 0.000 0.553 138 R N 3.393 123.880 120.500 -0.021 0.000 2.250 138 R HA 0.312 4.653 4.340 0.000 0.000 0.194 138 R C 0.198 176.517 176.300 0.032 0.000 0.927 138 R CA 0.401 56.501 56.100 -0.000 0.000 1.052 138 R CB 0.517 30.826 30.300 0.016 0.000 1.055 138 R HN 0.594 nan 8.270 nan 0.000 0.537 142 Y N 1.419 121.775 120.300 0.092 0.000 2.447 142 Y HA 0.522 5.072 4.550 0.000 0.000 0.325 142 Y C -0.543 175.428 175.900 0.119 0.000 0.976 142 Y CA -0.514 57.631 58.100 0.075 0.000 1.280 142 Y CB 1.208 39.671 38.460 0.005 0.000 1.104 142 Y HN 0.276 nan 8.280 nan 0.000 0.486 143 Y N 5.161 125.514 120.300 0.090 0.000 2.335 143 Y HA 0.374 4.925 4.550 0.000 0.000 0.323 143 Y C -1.885 174.052 175.900 0.061 0.000 1.224 143 Y CA -2.348 55.795 58.100 0.072 0.000 1.241 143 Y CB 0.900 39.402 38.460 0.071 0.000 1.235 143 Y HN 0.358 nan 8.280 nan 0.000 0.492 147 L N 1.816 123.124 121.223 0.141 0.000 2.406 147 L HA 0.721 5.062 4.340 0.000 0.000 0.272 147 L C 0.015 177.009 176.870 0.207 0.000 0.980 147 L CA -0.550 54.393 54.840 0.172 0.000 0.831 147 L CB 1.605 43.797 42.059 0.222 0.000 1.253 147 L HN 0.204 nan 8.230 nan 0.000 0.406 148 G N 3.791 112.672 108.800 0.135 0.000 2.503 148 G HA2 0.363 4.323 3.960 0.000 0.000 0.257 148 G HA3 0.363 4.323 3.960 0.000 0.000 0.257 148 G C -0.108 174.776 174.900 -0.027 0.000 1.214 148 G CA -0.472 44.670 45.100 0.070 0.000 0.839 148 G HN 0.686 nan 8.290 nan 0.000 0.559 149 R N -0.803 119.536 120.500 -0.268 0.000 2.738 149 R HA 0.283 4.623 4.340 0.000 0.000 0.275 149 R C -0.383 175.721 176.300 -0.326 0.000 1.121 149 R CA -0.585 55.150 56.100 -0.608 0.000 1.207 149 R CB 0.443 30.308 30.300 -0.726 0.000 1.141 149 R HN 0.329 nan 8.270 nan 0.000 0.571 150 L N 1.781 122.830 121.223 -0.290 0.000 2.297 150 L HA 0.163 4.504 4.340 0.000 0.000 0.277 150 L C 0.378 177.081 176.870 -0.279 0.000 1.040 150 L CA 0.032 54.762 54.840 -0.182 0.000 0.867 150 L CB 1.563 43.592 42.059 -0.050 0.000 1.244 150 L HN 0.495 nan 8.230 nan 0.000 0.433 151 V N 3.104 122.780 119.914 -0.397 0.000 2.594 151 V HA -0.161 3.959 4.120 0.000 0.000 0.253 151 V C 1.503 177.389 176.094 -0.347 0.000 1.069 151 V CA 1.592 63.570 62.300 -0.537 0.000 1.082 151 V CB -0.652 30.669 31.823 -0.838 0.000 0.680 151 V HN 0.747 nan 8.190 nan 0.000 0.469 152 D N -0.030 120.214 120.400 -0.260 0.000 2.264 152 D HA -0.141 4.499 4.640 0.000 0.000 0.208 152 D C 2.154 178.336 176.300 -0.198 0.000 0.966 152 D CA 1.040 54.893 54.000 -0.245 0.000 0.864 152 D CB 0.098 40.829 40.800 -0.115 0.000 0.933 152 D HN 0.551 nan 8.370 nan 0.000 0.499 153 E N 0.778 120.901 120.200 -0.128 0.000 2.216 153 E HA -0.043 4.307 4.350 0.000 0.000 0.192 153 E C 1.961 178.521 176.600 -0.066 0.000 0.988 153 E CA 0.477 56.842 56.400 -0.058 0.000 0.834 153 E CB -0.222 29.474 29.700 -0.005 0.000 0.772 153 E HN 0.268 nan 8.360 nan 0.000 0.479 154 I N -0.001 120.515 120.570 -0.090 0.000 2.406 154 I HA -0.168 4.002 4.170 0.000 0.000 0.249 154 I C 2.122 178.217 176.117 -0.037 0.000 1.122 154 I CA 0.513 61.818 61.300 0.008 0.000 1.431 154 I CB -0.119 37.937 38.000 0.092 0.000 1.087 154 I HN 0.150 nan 8.210 nan 0.000 0.424 155 L N 0.389 121.415 121.223 -0.328 0.000 2.046 155 L HA -0.206 4.134 4.340 0.000 0.000 0.208 155 L C 2.800 179.377 176.870 -0.489 0.000 1.077 155 L CA 1.342 55.697 54.840 -0.807 0.000 0.747 155 L CB -0.490 40.550 42.059 -1.699 0.000 0.896 155 L HN 0.209 nan 8.230 nan 0.000 0.432 156 R N 0.508 120.876 120.500 -0.221 0.000 2.081 156 R HA -0.166 4.174 4.340 0.000 0.000 0.235 156 R C 2.282 178.636 176.300 0.089 0.000 1.131 156 R CA 1.461 57.635 56.100 0.123 0.000 0.960 156 R CB -0.226 30.171 30.300 0.163 0.000 0.856 156 R HN 0.303 nan 8.270 nan 0.000 0.436 157 I N 0.749 121.337 120.570 0.030 0.000 2.226 157 I HA -0.263 3.908 4.170 0.000 0.000 0.245 157 I C 2.378 178.504 176.117 0.016 0.000 1.100 157 I CA 1.326 62.655 61.300 0.047 0.000 1.374 157 I CB -0.156 37.876 38.000 0.053 0.000 1.057 157 I HN 0.149 nan 8.210 nan 0.000 0.413 158 V N -0.931 118.969 119.914 -0.023 0.000 2.358 158 V HA -0.204 3.916 4.120 0.000 0.000 0.246 158 V C 2.543 178.488 176.094 -0.249 0.000 1.047 158 V CA 1.753 63.977 62.300 -0.128 0.000 1.035 158 V CB -0.849 30.910 31.823 -0.106 0.000 0.658 158 V HN 0.257 nan 8.190 nan 0.000 0.452 159 K N 2.234 122.558 120.400 -0.126 0.000 2.032 159 K HA -0.024 4.296 4.320 0.000 0.000 0.209 159 K C 2.094 178.658 176.600 -0.060 0.000 1.048 159 K CA 2.284 58.541 56.287 -0.050 0.000 0.927 159 K CB -1.200 31.420 32.500 0.200 0.000 0.712 159 K HN 0.568 nan 8.250 nan 0.000 0.441 160 A N 0.343 123.160 122.820 -0.006 0.000 1.930 160 A HA -0.061 4.260 4.320 0.000 0.000 0.217 160 A C 2.052 179.544 177.584 -0.153 0.000 1.175 160 A CA 1.261 53.228 52.037 -0.117 0.000 0.627 160 A CB -0.536 18.454 19.000 -0.016 0.000 0.815 160 A HN 0.286 nan 8.150 nan 0.000 0.443 161 L N 0.010 121.185 121.223 -0.081 0.000 2.046 161 L HA -0.122 4.218 4.340 0.000 0.000 0.208 161 L C 2.320 179.166 176.870 -0.040 0.000 1.077 161 L CA 1.912 56.754 54.840 0.003 0.000 0.747 161 L CB -0.913 41.231 42.059 0.141 0.000 0.896 161 L HN 0.375 nan 8.230 nan 0.000 0.432 162 K N -0.969 119.274 120.400 -0.262 0.000 2.057 162 K HA -0.133 4.188 4.320 0.000 0.000 0.206 162 K C 2.133 178.659 176.600 -0.123 0.000 1.050 162 K CA 1.000 57.124 56.287 -0.272 0.000 0.935 162 K CB -0.203 32.005 32.500 -0.485 0.000 0.715 162 K HN 0.238 nan 8.250 nan 0.000 0.439 163 L N 0.022 121.153 121.223 -0.153 0.000 2.017 163 L HA -0.151 4.190 4.340 0.000 0.000 0.208 163 L C 2.506 179.294 176.870 -0.137 0.000 1.073 163 L CA 1.500 56.253 54.840 -0.145 0.000 0.745 163 L CB -0.731 41.195 42.059 -0.223 0.000 0.894 163 L HN 0.371 nan 8.230 nan 0.000 0.432 164 G N -0.851 107.852 108.800 -0.163 0.000 2.432 164 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 164 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 164 G C 1.108 175.981 174.900 -0.046 0.000 1.135 164 G CA 0.733 45.755 45.100 -0.131 0.000 0.767 164 G HN 0.304 nan 8.290 nan 0.000 0.550 165 D N 0.639 121.045 120.400 0.009 0.000 2.097 165 D HA -0.107 4.533 4.640 0.000 0.000 0.197 165 D C 2.929 179.254 176.300 0.043 0.000 0.984 165 D CA 1.551 55.588 54.000 0.063 0.000 0.826 165 D CB -0.385 40.509 40.800 0.157 0.000 0.973 165 D HN 0.427 nan 8.370 nan 0.000 0.460 166 S N -0.209 115.507 115.700 0.027 0.000 2.423 166 S HA -0.083 4.387 4.470 0.000 0.000 0.231 166 S C 1.517 176.123 174.600 0.009 0.000 1.014 166 S CA 0.501 58.714 58.200 0.022 0.000 0.965 166 S CB 0.001 63.211 63.200 0.017 0.000 0.785 166 S HN 0.039 nan 8.310 nan 0.000 0.495 167 L N 0.723 121.939 121.223 -0.011 0.000 2.640 167 L HA 0.457 4.797 4.340 0.000 0.000 0.230 167 L C 0.429 177.297 176.870 -0.003 0.000 1.123 167 L CA 0.331 55.167 54.840 -0.007 0.000 0.900 167 L CB -1.209 40.833 42.059 -0.027 0.000 1.146 167 L HN 0.256 nan 8.230 nan 0.000 0.484 168 K N 0.445 120.843 120.400 -0.003 0.000 3.278 168 K HA -0.217 4.103 4.320 0.000 0.000 0.270 168 K C -0.177 176.408 176.600 -0.025 0.000 0.955 168 K CA 0.497 56.782 56.287 -0.003 0.000 0.723 168 K CB -0.909 31.600 32.500 0.014 0.000 1.382 168 K HN 0.094 nan 8.250 nan 0.000 0.461 169 R N -0.266 120.202 120.500 -0.053 0.000 2.795 169 R HA 0.691 5.031 4.340 0.000 0.000 0.275 169 R C -0.209 176.029 176.300 -0.102 0.000 0.981 169 R CA -0.530 55.521 56.100 -0.081 0.000 0.917 169 R CB 1.855 32.094 30.300 -0.102 0.000 1.202 169 R HN 0.228 nan 8.270 nan 0.000 0.469 170 A N 1.424 124.183 122.820 -0.103 0.000 2.264 170 A HA 0.614 4.934 4.320 0.000 0.000 0.304 170 A C -0.413 177.072 177.584 -0.166 0.000 1.100 170 A CA -0.502 51.468 52.037 -0.110 0.000 0.839 170 A CB 0.902 19.848 19.000 -0.089 0.000 1.121 170 A HN 0.334 nan 8.150 nan 0.000 0.496 171 V N 3.175 122.986 119.914 -0.172 0.000 2.417 171 V HA 0.414 4.534 4.120 0.000 0.000 0.291 171 V C -1.896 174.146 176.094 -0.087 0.000 1.024 171 V CA -1.164 60.994 62.300 -0.236 0.000 0.861 171 V CB 1.339 32.993 31.823 -0.281 0.000 0.985 171 V HN 0.939 nan 8.190 nan 0.000 0.436 172 P HA 0.288 nan 4.420 nan 0.000 0.274 172 P C -0.320 177.033 177.300 0.088 0.000 1.246 172 P CA -0.264 62.852 63.100 0.028 0.000 0.795 172 P CB 0.866 32.596 31.700 0.050 0.000 1.006 173 A N 1.722 124.571 122.820 0.049 0.000 2.565 173 A HA 0.025 4.345 4.320 0.000 0.000 0.237 173 A C 0.792 178.425 177.584 0.081 0.000 1.053 173 A CA 0.661 52.732 52.037 0.057 0.000 0.755 173 A CB -0.908 18.111 19.000 0.030 0.000 0.980 173 A HN 0.740 nan 8.150 nan 0.000 0.506 174 D N -0.753 119.698 120.400 0.086 0.000 3.076 174 D HA -0.177 4.463 4.640 0.000 0.000 0.218 174 D C -0.198 176.135 176.300 0.056 0.000 1.156 174 D CA 1.513 55.546 54.000 0.054 0.000 0.921 174 D CB -1.881 38.925 40.800 0.011 0.000 1.113 174 D HN 0.810 nan 8.370 nan 0.000 0.418 175 W N 3.017 124.302 121.300 -0.025 0.000 2.231 175 W HA 0.175 4.835 4.660 0.001 0.000 0.341 175 W C -1.453 175.053 176.519 -0.021 0.000 1.298 175 W CA -0.667 56.662 57.345 -0.028 0.000 1.266 175 W CB 0.496 29.942 29.460 -0.025 0.000 1.172 175 W HN -0.124 nan 8.180 nan 0.000 0.568 176 P HA 0.017 nan 4.420 nan 0.000 0.256 176 P C -0.497 176.396 177.300 -0.677 0.000 1.384 176 P CA 0.614 62.742 63.100 -1.620 0.000 0.879 176 P CB 0.232 30.876 31.700 -1.760 0.000 1.403 177 N N 0.799 119.274 118.700 -0.375 0.000 2.610 177 N HA 0.057 4.797 4.740 0.000 0.000 0.309 177 N C -0.003 175.436 175.510 -0.118 0.000 1.536 177 N CA -0.175 52.747 53.050 -0.213 0.000 0.954 177 N CB -0.171 38.217 38.487 -0.164 0.000 1.310 177 N HN 0.231 nan 8.380 nan 0.000 0.502 178 N N 0.898 119.546 118.700 -0.087 0.000 2.479 178 N HA -0.002 4.739 4.740 0.000 0.000 0.257 178 N C 0.536 176.011 175.510 -0.058 0.000 1.232 178 N CA 0.301 53.332 53.050 -0.031 0.000 0.920 178 N CB 1.249 39.745 38.487 0.015 0.000 1.105 178 N HN 0.168 nan 8.380 nan 0.000 0.444 179 E N 2.258 122.430 120.200 -0.046 0.000 2.274 179 E HA -0.028 4.322 4.350 0.000 0.000 0.194 179 E C 1.261 177.817 176.600 -0.074 0.000 0.996 179 E CA 0.806 57.175 56.400 -0.052 0.000 0.840 179 E CB 0.296 29.976 29.700 -0.034 0.000 0.772 179 E HN 0.648 nan 8.360 nan 0.000 0.491 180 I N 0.222 120.734 120.570 -0.097 0.000 2.556 180 I HA -0.024 4.146 4.170 0.000 0.000 0.251 180 I C 1.945 177.894 176.117 -0.280 0.000 1.105 180 I CA 0.713 61.913 61.300 -0.167 0.000 1.436 180 I CB 0.187 38.089 38.000 -0.162 0.000 1.139 180 I HN 0.084 nan 8.210 nan 0.000 0.438 181 I N -2.129 118.242 120.570 -0.331 0.000 4.050 181 I HA 0.557 4.727 4.170 0.000 0.000 0.327 181 I C 1.175 177.179 176.117 -0.189 0.000 1.473 181 I CA -0.060 60.950 61.300 -0.484 0.000 1.124 181 I CB 0.152 37.462 38.000 -1.149 0.000 1.129 181 I HN 0.243 nan 8.210 nan 0.000 0.428 182 G N 3.845 112.579 108.800 -0.110 0.000 2.646 182 G HA2 -0.408 3.552 3.960 0.000 0.000 0.324 182 G HA3 -0.408 3.552 3.960 0.000 0.000 0.324 182 G C 0.722 175.589 174.900 -0.055 0.000 1.195 182 G CA 0.974 46.031 45.100 -0.072 0.000 0.976 182 G HN 0.790 nan 8.290 nan 0.000 0.546 183 E N 1.697 121.893 120.200 -0.006 0.000 2.476 183 E HA 0.426 4.777 4.350 0.000 0.000 0.196 183 E C 1.208 178.080 176.600 0.455 0.000 1.029 183 E CA 0.294 56.729 56.400 0.058 0.000 0.896 183 E CB 0.010 29.674 29.700 -0.061 0.000 1.012 183 E HN 0.895 nan 8.360 nan 0.000 0.475 184 G N 1.470 110.458 108.800 0.312 0.000 2.554 184 G HA2 0.327 4.287 3.960 0.000 0.000 0.238 184 G HA3 0.327 4.287 3.960 0.000 0.000 0.238 184 G C -0.445 174.644 174.900 0.315 0.000 1.259 184 G CA -0.283 45.042 45.100 0.375 0.000 0.843 184 G HN 0.150 nan 8.290 nan 0.000 0.582 185 L N 0.539 121.921 121.223 0.265 0.000 2.341 185 L HA 0.504 4.845 4.340 0.000 0.000 0.267 185 L C -0.090 176.854 176.870 0.123 0.000 1.009 185 L CA -0.937 53.934 54.840 0.051 0.000 0.819 185 L CB 2.233 44.250 42.059 -0.070 0.000 1.323 185 L HN 0.342 nan 8.230 nan 0.000 0.425 186 I N 1.491 122.066 120.570 0.008 0.000 2.385 186 I HA 0.228 4.398 4.170 0.000 0.000 0.294 186 I C -0.268 175.812 176.117 -0.063 0.000 0.988 186 I CA -0.699 60.608 61.300 0.011 0.000 1.265 186 I CB 1.874 39.820 38.000 -0.089 0.000 1.388 186 I HN 0.165 nan 8.210 nan 0.000 0.480 187 V N 8.305 128.150 119.914 -0.115 0.000 2.455 187 V HA 0.177 4.297 4.120 0.000 0.000 0.273 187 V C -1.962 174.067 176.094 -0.109 0.000 1.045 187 V CA -1.617 60.556 62.300 -0.213 0.000 0.976 187 V CB 0.452 31.963 31.823 -0.519 0.000 0.993 187 V HN 0.591 nan 8.190 nan 0.000 0.475 188 P HA 0.107 nan 4.420 nan 0.000 0.264 188 P C -2.410 174.906 177.300 0.026 0.000 1.183 188 P CA -0.947 62.141 63.100 -0.020 0.000 0.763 188 P CB -0.421 31.276 31.700 -0.005 0.000 0.807 189 P HA 0.144 nan 4.420 nan 0.000 0.266 189 P C -2.465 174.968 177.300 0.222 0.000 1.195 189 P CA -1.021 62.179 63.100 0.166 0.000 0.768 189 P CB -0.834 30.973 31.700 0.179 0.000 0.838 190 P HA 0.061 nan 4.420 nan 0.000 0.268 190 P C 0.653 178.118 177.300 0.276 0.000 1.208 190 P CA 0.368 63.634 63.100 0.277 0.000 0.777 190 P CB 0.159 32.072 31.700 0.356 0.000 0.875 191 T N -3.775 110.871 114.554 0.153 0.000 3.170 191 T HA 0.258 4.608 4.350 0.000 0.000 0.288 191 T C 0.166 174.899 174.700 0.055 0.000 0.992 191 T CA -0.235 61.940 62.100 0.125 0.000 0.909 191 T CB -0.534 68.387 68.868 0.088 0.000 1.133 191 T HN 0.519 nan 8.240 nan 0.000 0.530 192 T N -1.792 112.769 114.554 0.011 0.000 2.900 192 T HA 0.491 4.841 4.350 0.000 0.000 0.303 192 T C 0.518 175.144 174.700 -0.124 0.000 1.142 192 T CA -0.806 61.268 62.100 -0.043 0.000 1.007 192 T CB 2.340 71.194 68.868 -0.023 0.000 1.156 192 T HN -0.047 nan 8.240 nan 0.000 0.490 193 E N 0.579 120.686 120.200 -0.155 0.000 2.085 193 E HA -0.188 4.162 4.350 0.000 0.000 0.194 193 E C 1.077 177.583 176.600 -0.158 0.000 0.994 193 E CA 1.557 57.825 56.400 -0.219 0.000 0.801 193 E CB -0.041 29.563 29.700 -0.161 0.000 0.743 193 E HN 0.626 nan 8.360 nan 0.000 0.453 194 D N 0.509 120.856 120.400 -0.088 0.000 2.144 194 D HA -0.124 4.516 4.640 0.000 0.000 0.200 194 D C 1.959 178.239 176.300 -0.034 0.000 0.978 194 D CA 0.801 54.769 54.000 -0.053 0.000 0.833 194 D CB -0.174 40.609 40.800 -0.028 0.000 0.961 194 D HN 0.171 nan 8.370 nan 0.000 0.470 195 Q N 0.076 119.863 119.800 -0.022 0.000 2.124 195 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 195 Q C 2.109 178.131 176.000 0.037 0.000 0.977 195 Q CA 1.213 57.031 55.803 0.024 0.000 0.850 195 Q CB -0.014 28.753 28.738 0.049 0.000 0.901 195 Q HN 0.198 nan 8.270 nan 0.000 0.429 196 A N 0.853 123.649 122.820 -0.040 0.000 1.877 196 A HA -0.224 4.096 4.320 0.000 0.000 0.216 196 A C 2.040 179.633 177.584 0.015 0.000 1.186 196 A CA 1.563 53.585 52.037 -0.024 0.000 0.620 196 A CB -0.466 18.169 19.000 -0.609 0.000 0.822 196 A HN 0.176 nan 8.150 nan 0.000 0.443 197 R N -0.375 120.083 120.500 -0.070 0.000 2.094 197 R HA -0.133 4.207 4.340 0.000 0.000 0.239 197 R C 2.379 178.691 176.300 0.020 0.000 1.137 197 R CA 1.807 57.892 56.100 -0.025 0.000 0.943 197 R CB -0.610 29.662 30.300 -0.046 0.000 0.850 197 R HN 0.501 nan 8.270 nan 0.000 0.433 198 A N 0.657 123.490 122.820 0.022 0.000 1.933 198 A HA -0.107 4.214 4.320 0.000 0.000 0.218 198 A C 1.357 178.979 177.584 0.063 0.000 1.175 198 A CA 0.764 52.822 52.037 0.035 0.000 0.628 198 A CB -0.401 18.619 19.000 0.033 0.000 0.814 198 A HN 0.090 nan 8.150 nan 0.000 0.444 202 S N 0.923 116.616 115.700 -0.012 0.000 2.419 202 S HA -0.065 4.405 4.470 0.000 0.000 0.235 202 S C 1.871 176.420 174.600 -0.084 0.000 1.019 202 S CA 1.374 59.543 58.200 -0.052 0.000 0.982 202 S CB -0.467 62.690 63.200 -0.072 0.000 0.789 202 S HN 0.594 nan 8.310 nan 0.000 0.490 203 G N 1.707 110.470 108.800 -0.062 0.000 2.296 203 G HA2 -0.362 3.598 3.960 0.000 0.000 0.282 203 G HA3 -0.362 3.598 3.960 0.000 0.000 0.282 203 G C 0.536 175.339 174.900 -0.161 0.000 1.014 203 G CA 0.759 45.812 45.100 -0.079 0.000 0.812 203 G HN 0.839 nan 8.290 nan 0.000 0.508 204 Q N -1.791 117.841 119.800 -0.280 0.000 2.451 204 Q HA 0.316 4.656 4.340 0.000 0.000 0.206 204 Q C 0.483 176.095 176.000 -0.647 0.000 0.947 204 Q CA 0.546 56.049 55.803 -0.500 0.000 0.937 204 Q CB 0.239 28.531 28.738 -0.743 0.000 1.025 204 Q HN 0.679 nan 8.270 nan 0.000 0.511 205 Y N 0.014 120.244 120.300 -0.117 0.000 2.570 205 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 205 Y C 0.224 175.932 175.900 -0.319 0.000 1.014 205 Y CA -1.625 56.353 58.100 -0.203 0.000 1.063 205 Y CB 1.262 39.629 38.460 -0.156 0.000 1.272 205 Y HN -0.224 nan 8.280 nan 0.000 0.477 206 R N 0.902 121.184 120.500 -0.363 0.000 2.694 206 R HA 0.445 4.785 4.340 0.000 0.000 0.268 206 R C -0.505 175.397 176.300 -0.664 0.000 1.061 206 R CA 0.049 55.714 56.100 -0.724 0.000 1.133 206 R CB 0.898 30.329 30.300 -1.448 0.000 1.020 206 R HN 0.645 nan 8.270 nan 0.000 0.475 207 S N 1.158 116.602 115.700 -0.426 0.000 2.543 207 S HA 0.276 4.746 4.470 0.000 0.000 0.274 207 S C -0.700 173.845 174.600 -0.092 0.000 1.149 207 S CA -0.718 57.397 58.200 -0.143 0.000 0.866 207 S CB 1.209 64.369 63.200 -0.068 0.000 1.111 207 S HN 0.364 nan 8.310 nan 0.000 0.457 208 L N 2.403 123.525 121.223 -0.168 0.000 2.642 208 L HA 0.617 4.957 4.340 0.000 0.000 0.233 208 L C 0.305 176.976 176.870 -0.331 0.000 1.077 208 L CA 1.044 55.706 54.840 -0.298 0.000 0.879 208 L CB -0.033 41.645 42.059 -0.635 0.000 1.151 208 L HN 0.806 nan 8.230 nan 0.000 0.495 209 D N -2.837 117.309 120.400 -0.424 0.000 2.692 209 D HA 0.059 4.699 4.640 0.000 0.000 0.290 209 D C 0.505 176.549 176.300 -0.428 0.000 1.281 209 D CA -0.412 53.296 54.000 -0.486 0.000 0.804 209 D CB 0.396 40.690 40.800 -0.843 0.000 1.331 209 D HN -0.009 nan 8.370 nan 0.000 0.432 210 W N 1.084 122.321 121.300 -0.104 0.000 2.421 210 W HA -0.023 4.637 4.660 0.000 0.000 0.270 210 W C 0.910 177.474 176.519 0.075 0.000 1.233 210 W CA 0.457 57.819 57.345 0.028 0.000 1.226 210 W CB -0.712 28.822 29.460 0.123 0.000 1.121 210 W HN 0.495 nan 8.180 nan 0.000 0.579 211 W N -1.573 119.314 121.300 -0.689 0.000 3.239 211 W HA 0.368 5.028 4.660 0.000 0.000 0.348 211 W C -0.504 175.918 176.519 -0.162 0.000 1.183 211 W CA -1.188 55.854 57.345 -0.504 0.000 1.819 211 W CB -1.648 27.205 29.460 -1.012 0.000 1.091 211 W HN -0.154 nan 8.180 nan 0.000 0.629 212 F N 2.369 121.892 119.950 -0.710 0.000 2.564 212 F HA 0.459 4.986 4.527 0.000 0.000 0.361 212 F C -0.723 174.988 175.800 -0.148 0.000 1.161 212 F CA -0.305 57.396 58.000 -0.498 0.000 1.198 212 F CB 0.228 38.647 39.000 -0.968 0.000 1.424 212 F HN -0.315 nan 8.300 nan 0.000 0.517 213 C N 2.645 122.116 119.300 0.284 0.000 2.529 213 C HA 0.743 5.203 4.460 0.000 0.000 0.329 213 C C -0.877 174.281 174.990 0.281 0.000 1.194 213 C CA -0.590 58.543 59.018 0.192 0.000 1.779 213 C CB 0.912 28.631 27.740 -0.035 0.000 2.322 213 C HN 0.949 nan 8.230 nan 0.000 0.500 214 W N 2.139 123.435 121.300 -0.007 0.000 3.005 214 W HA 0.724 5.384 4.660 0.000 0.000 0.343 214 W C -1.615 174.944 176.519 0.067 0.000 1.243 214 W CA -0.569 56.773 57.345 -0.005 0.000 1.186 214 W CB 0.492 30.015 29.460 0.104 0.000 1.453 214 W HN 0.682 nan 8.180 nan 0.000 0.575 215 D N -0.694 119.820 120.400 0.189 0.000 3.057 215 D HA 0.517 5.157 4.640 0.000 0.000 0.328 215 D C -0.794 175.675 176.300 0.281 0.000 1.317 215 D CA -0.138 53.917 54.000 0.091 0.000 0.973 215 D CB 0.994 41.891 40.800 0.161 0.000 1.424 215 D HN 0.595 nan 8.370 nan 0.000 0.569 216 T N -2.739 111.931 114.554 0.194 0.000 3.542 216 T HA 0.420 4.770 4.350 0.000 0.000 0.276 216 T C -2.042 172.745 174.700 0.144 0.000 1.412 216 T CA -0.843 61.382 62.100 0.209 0.000 1.664 216 T CB 0.860 69.847 68.868 0.199 0.000 0.863 216 T HN 0.300 nan 8.240 nan 0.000 0.661 217 P HA 0.282 nan 4.420 nan 0.000 0.241 217 P C 0.604 177.953 177.300 0.082 0.000 1.191 217 P CA -0.069 63.084 63.100 0.089 0.000 0.771 217 P CB -0.001 31.744 31.700 0.075 0.000 0.929 218 A N 0.535 123.422 122.820 0.112 0.000 2.440 218 A HA 0.276 4.596 4.320 0.000 0.000 0.251 218 A C 0.661 178.306 177.584 0.102 0.000 1.089 218 A CA -0.108 51.999 52.037 0.117 0.000 0.779 218 A CB -0.217 18.925 19.000 0.235 0.000 1.022 218 A HN 0.161 nan 8.150 nan 0.000 0.492 219 S N -0.221 115.522 115.700 0.072 0.000 2.558 219 S HA 0.001 4.471 4.470 0.000 0.000 0.287 219 S C 1.671 176.298 174.600 0.045 0.000 1.321 219 S CA 0.374 58.602 58.200 0.047 0.000 1.048 219 S CB 0.190 63.409 63.200 0.031 0.000 0.844 219 S HN 0.824 nan 8.310 nan 0.000 0.512 220 R N 2.474 122.987 120.500 0.023 0.000 2.120 220 R HA -0.100 4.241 4.340 0.000 0.000 0.234 220 R C 1.083 177.374 176.300 -0.016 0.000 1.123 220 R CA 2.155 58.257 56.100 0.004 0.000 0.975 220 R CB -0.256 30.041 30.300 -0.006 0.000 0.866 220 R HN 0.604 nan 8.270 nan 0.000 0.446 221 D N 0.504 120.896 120.400 -0.014 0.000 2.149 221 D HA -0.113 4.527 4.640 0.000 0.000 0.201 221 D C 1.216 177.491 176.300 -0.041 0.000 0.972 221 D CA 1.123 55.103 54.000 -0.034 0.000 0.835 221 D CB -0.262 40.521 40.800 -0.028 0.000 0.966 221 D HN 0.279 nan 8.370 nan 0.000 0.476 222 D N 0.099 120.497 120.400 -0.003 0.000 2.117 222 D HA -0.085 4.555 4.640 0.000 0.000 0.198 222 D C 2.228 178.550 176.300 0.036 0.000 0.982 222 D CA 0.446 54.462 54.000 0.026 0.000 0.828 222 D CB -0.050 40.795 40.800 0.075 0.000 0.967 222 D HN 0.064 nan 8.370 nan 0.000 0.464 223 V N 1.249 121.184 119.914 0.035 0.000 2.453 223 V HA -0.139 3.981 4.120 0.000 0.000 0.247 223 V C 2.438 178.419 176.094 -0.188 0.000 1.048 223 V CA 1.241 63.503 62.300 -0.063 0.000 1.049 223 V CB -0.218 31.572 31.823 -0.055 0.000 0.672 223 V HN 0.109 nan 8.190 nan 0.000 0.457 224 E N 0.138 120.252 120.200 -0.144 0.000 2.150 224 E HA -0.234 4.116 4.350 0.000 0.000 0.193 224 E C 2.214 178.660 176.600 -0.257 0.000 0.985 224 E CA 1.364 57.656 56.400 -0.180 0.000 0.814 224 E CB 0.080 29.703 29.700 -0.127 0.000 0.752 224 E HN 0.781 nan 8.360 nan 0.000 0.466 225 E N 0.075 120.113 120.200 -0.270 0.000 2.072 225 E HA -0.146 4.204 4.350 0.000 0.000 0.191 225 E C 1.955 178.078 176.600 -0.796 0.000 0.985 225 E CA 1.151 57.291 56.400 -0.433 0.000 0.801 225 E CB -0.103 29.407 29.700 -0.316 0.000 0.750 225 E HN 0.183 nan 8.360 nan 0.000 0.452 226 A N 1.184 123.665 122.820 -0.565 0.000 1.933 226 A HA -0.172 4.148 4.320 0.000 0.000 0.218 226 A C 2.238 179.547 177.584 -0.458 0.000 1.175 226 A CA 1.544 53.264 52.037 -0.529 0.000 0.628 226 A CB -0.534 18.375 19.000 -0.153 0.000 0.814 226 A HN 0.221 nan 8.150 nan 0.000 0.444 227 R N -0.798 119.460 120.500 -0.403 0.000 2.189 227 R HA -0.001 4.339 4.340 0.000 0.000 0.218 227 R C 2.302 178.453 176.300 -0.249 0.000 1.074 227 R CA 0.853 56.772 56.100 -0.302 0.000 0.991 227 R CB -0.151 29.985 30.300 -0.274 0.000 0.883 227 R HN 0.498 nan 8.270 nan 0.000 0.457 228 R N -0.931 119.374 120.500 -0.324 0.000 2.092 228 R HA -0.124 4.216 4.340 0.000 0.000 0.231 228 R C 1.848 178.068 176.300 -0.133 0.000 1.119 228 R CA 1.542 57.501 56.100 -0.234 0.000 0.970 228 R CB -0.195 29.950 30.300 -0.258 0.000 0.864 228 R HN 0.393 nan 8.270 nan 0.000 0.440 229 Y N 0.661 120.891 120.300 -0.116 0.000 2.181 229 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 229 Y C 2.309 178.144 175.900 -0.107 0.000 1.146 229 Y CA 0.562 58.587 58.100 -0.125 0.000 1.164 229 Y CB -0.234 38.143 38.460 -0.138 0.000 0.982 229 Y HN 0.002 nan 8.280 nan 0.000 0.515 230 L N -0.253 121.005 121.223 0.058 0.000 2.056 230 L HA -0.188 4.152 4.340 0.000 0.000 0.207 230 L C 2.539 179.394 176.870 -0.025 0.000 1.078 230 L CA 1.214 56.054 54.840 -0.000 0.000 0.749 230 L CB -0.532 41.502 42.059 -0.041 0.000 0.901 230 L HN 0.152 nan 8.230 nan 0.000 0.433 231 R N -0.132 120.339 120.500 -0.048 0.000 2.081 231 R HA -0.176 4.165 4.340 0.000 0.000 0.235 231 R C 2.426 178.708 176.300 -0.030 0.000 1.131 231 R CA 1.374 57.446 56.100 -0.047 0.000 0.960 231 R CB -0.354 29.909 30.300 -0.062 0.000 0.856 231 R HN 0.315 nan 8.270 nan 0.000 0.436 232 R N 0.814 121.303 120.500 -0.018 0.000 2.075 232 R HA -0.098 4.242 4.340 0.000 0.000 0.232 232 R C 2.187 178.477 176.300 -0.016 0.000 1.126 232 R CA 1.466 57.559 56.100 -0.012 0.000 0.963 232 R CB -0.246 30.057 30.300 0.005 0.000 0.858 232 R HN 0.194 nan 8.270 nan 0.000 0.435 233 A N 0.775 123.585 122.820 -0.016 0.000 1.908 233 A HA -0.143 4.177 4.320 0.000 0.000 0.218 233 A C 2.338 179.909 177.584 -0.022 0.000 1.181 233 A CA 1.852 53.873 52.037 -0.026 0.000 0.627 233 A CB -0.797 18.187 19.000 -0.026 0.000 0.818 233 A HN 0.562 nan 8.150 nan 0.000 0.445 234 A N -0.779 122.029 122.820 -0.020 0.000 2.014 234 A HA 0.035 4.355 4.320 0.000 0.000 0.218 234 A C 1.202 178.776 177.584 -0.017 0.000 1.163 234 A CA 0.732 52.758 52.037 -0.019 0.000 0.652 234 A CB -0.253 18.733 19.000 -0.023 0.000 0.808 234 A HN 0.606 nan 8.150 nan 0.000 0.449 235 E N 0.936 121.125 120.200 -0.018 0.000 2.290 235 E HA 0.177 4.527 4.350 0.000 0.000 0.277 235 E C -0.282 176.312 176.600 -0.010 0.000 1.035 235 E CA -0.407 55.984 56.400 -0.015 0.000 0.873 235 E CB 0.384 30.075 29.700 -0.016 0.000 1.029 235 E HN 0.307 nan 8.360 nan 0.000 0.419 236 K N 5.359 125.755 120.400 -0.007 0.000 2.412 236 K HA 0.162 4.482 4.320 0.000 0.000 0.281 236 K C -2.237 174.363 176.600 0.001 0.000 1.027 236 K CA -1.407 54.879 56.287 -0.002 0.000 0.989 236 K CB 0.484 32.984 32.500 -0.001 0.000 0.935 236 K HN 0.288 nan 8.250 nan 0.000 0.475 237 P HA -0.022 nan 4.420 nan 0.000 0.268 237 P C -0.269 177.038 177.300 0.013 0.000 1.204 237 P CA -0.002 63.104 63.100 0.010 0.000 0.768 237 P CB 1.193 32.904 31.700 0.018 0.000 0.842 238 A N 4.594 127.421 122.820 0.011 0.000 1.883 238 A HA -0.154 4.166 4.320 0.000 0.000 0.217 238 A C 0.739 178.335 177.584 0.019 0.000 1.186 238 A CA 1.502 53.546 52.037 0.011 0.000 0.624 238 A CB -0.571 18.434 19.000 0.008 0.000 0.822 238 A HN 0.654 nan 8.150 nan 0.000 0.444 239 K N -0.917 119.497 120.400 0.024 0.000 2.469 239 K HA 0.690 5.011 4.320 0.000 0.000 0.254 239 K C -1.310 175.318 176.600 0.046 0.000 0.939 239 K CA -0.815 55.492 56.287 0.034 0.000 0.812 239 K CB 1.645 34.163 32.500 0.031 0.000 1.301 239 K HN 0.136 nan 8.250 nan 0.000 0.433 240 L N 3.139 124.402 121.223 0.067 0.000 2.395 240 L HA 0.206 4.547 4.340 0.000 0.000 0.269 240 L C 1.393 178.326 176.870 0.106 0.000 1.133 240 L CA -0.648 54.247 54.840 0.092 0.000 0.812 240 L CB 0.638 42.769 42.059 0.120 0.000 1.125 240 L HN 0.627 nan 8.230 nan 0.000 0.452 241 L N 1.768 123.056 121.223 0.108 0.000 2.291 241 L HA -0.200 4.140 4.340 0.000 0.000 0.214 241 L C 2.042 178.986 176.870 0.122 0.000 1.120 241 L CA 0.904 55.798 54.840 0.090 0.000 0.799 241 L CB -0.419 41.688 42.059 0.079 0.000 0.925 241 L HN 0.646 nan 8.230 nan 0.000 0.446 242 Y N 1.332 121.659 120.300 0.044 0.000 2.274 242 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 242 Y C 2.279 178.202 175.900 0.039 0.000 1.145 242 Y CA 1.534 59.666 58.100 0.054 0.000 1.203 242 Y CB -0.047 38.449 38.460 0.060 0.000 0.984 242 Y HN 0.216 nan 8.280 nan 0.000 0.533 243 E N 0.210 120.499 120.200 0.147 0.000 2.051 243 E HA -0.219 4.132 4.350 0.000 0.000 0.192 243 E C 1.919 178.473 176.600 -0.077 0.000 0.991 243 E CA 1.804 58.228 56.400 0.040 0.000 0.799 243 E CB -0.082 29.671 29.700 0.088 0.000 0.748 243 E HN 0.691 nan 8.360 nan 0.000 0.449 244 E N 1.308 121.473 120.200 -0.059 0.000 2.005 244 E HA 0.006 4.356 4.350 0.000 0.000 0.191 244 E C 1.170 177.692 176.600 -0.131 0.000 0.987 244 E CA 0.390 56.745 56.400 -0.075 0.000 0.814 244 E CB -0.307 29.361 29.700 -0.053 0.000 0.772 244 E HN 0.182 nan 8.360 nan 0.000 0.453 245 A N 0.000 122.738 122.820 -0.137 0.000 2.254 245 A HA 0.000 4.320 4.320 0.000 0.000 0.244 245 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 245 A CB 0.000 18.922 19.000 -0.130 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486