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 2faw_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVYIVEVLNE FPHDPYAFTQ GLVYAENDTL FESTGLYGRS SVRQVALQTG DATA SEQUENCE KVENIHKMDD SYFGEGLTLL NEKLYQVVWL KNIGFIYDRR TLSNIKNFTH DATA SEQUENCE QMKDGWGLAT DGKILYGSDG TSILYEIDPH TFKLIKKHNV KYNGHRVIRL DATA SEQUENCE NELEYINGEV WANIWQTDcI ARISAKDGTL LGWILLPNLR KKLIDEGFRD DATA SEQUENCE IDVLNGIAWD QENKRIFVTG KLWPKLFEIK LHLVRHRIPD GYIERHcLNL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.181 176.300 -0.199 0.000 0.893 5 R CA 0.000 56.026 56.100 -0.124 0.000 0.921 5 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 6 V N 2.305 121.979 119.914 -0.400 0.000 2.555 6 V HA 0.580 4.700 4.120 -0.001 0.000 0.302 6 V C -1.376 174.351 176.094 -0.612 0.000 1.038 6 V CA -0.557 61.560 62.300 -0.304 0.000 0.887 6 V CB 1.524 33.245 31.823 -0.171 0.000 0.991 6 V HN 0.241 nan 8.190 nan 0.000 0.434 7 Y N 4.149 124.406 120.300 -0.070 0.000 2.446 7 Y HA 0.734 5.284 4.550 -0.000 0.000 0.345 7 Y C 0.327 176.200 175.900 -0.046 0.000 0.984 7 Y CA -0.913 57.142 58.100 -0.075 0.000 1.058 7 Y CB 1.747 40.134 38.460 -0.121 0.000 1.220 7 Y HN 0.642 nan 8.280 nan 0.000 0.455 8 I N 0.568 121.216 120.570 0.129 0.000 3.076 8 I HA 0.901 5.070 4.170 -0.001 0.000 0.313 8 I C -0.623 175.592 176.117 0.164 0.000 1.053 8 I CA -1.445 59.916 61.300 0.102 0.000 1.048 8 I CB 1.783 39.811 38.000 0.048 0.000 1.264 8 I HN 0.344 nan 8.210 nan 0.000 0.498 9 V N -0.372 119.619 119.914 0.128 0.000 2.735 9 V HA 0.596 4.715 4.120 -0.001 0.000 0.310 9 V C -0.672 175.511 176.094 0.148 0.000 1.061 9 V CA -0.532 61.857 62.300 0.149 0.000 0.913 9 V CB 1.560 33.439 31.823 0.094 0.000 1.005 9 V HN 0.986 nan 8.190 nan 0.000 0.428 10 E N 2.889 123.225 120.200 0.227 0.000 2.179 10 E HA 0.589 4.939 4.350 -0.001 0.000 0.275 10 E C -1.234 175.447 176.600 0.135 0.000 0.945 10 E CA -0.814 55.689 56.400 0.171 0.000 0.792 10 E CB 2.217 32.092 29.700 0.292 0.000 1.125 10 E HN 0.730 nan 8.360 nan 0.000 0.397 11 V N 6.601 126.571 119.914 0.094 0.000 2.508 11 V HA 0.026 4.145 4.120 -0.001 0.000 0.281 11 V C 1.195 177.374 176.094 0.142 0.000 1.041 11 V CA 0.198 62.584 62.300 0.144 0.000 1.016 11 V CB 0.931 32.848 31.823 0.157 0.000 0.984 11 V HN 0.810 nan 8.190 nan 0.000 0.478 12 L N 3.658 124.975 121.223 0.156 0.000 2.298 12 L HA 0.312 4.652 4.340 -0.001 0.000 0.209 12 L C 0.577 177.496 176.870 0.081 0.000 1.084 12 L CA 0.642 55.551 54.840 0.115 0.000 0.816 12 L CB 0.090 42.215 42.059 0.110 0.000 0.967 12 L HN 0.641 nan 8.230 nan 0.000 0.460 13 N N -0.358 118.396 118.700 0.089 0.000 2.504 13 N HA 0.285 5.024 4.740 -0.001 0.000 0.268 13 N C -1.362 174.046 175.510 -0.169 0.000 1.184 13 N CA -0.441 52.523 53.050 -0.143 0.000 0.875 13 N CB 2.287 40.578 38.487 -0.327 0.000 1.630 13 N HN -0.013 nan 8.380 nan 0.000 0.486 14 E N 0.858 120.819 120.200 -0.397 0.000 2.212 14 E HA 0.565 4.914 4.350 -0.001 0.000 0.268 14 E C -1.040 175.149 176.600 -0.684 0.000 0.902 14 E CA -0.484 55.689 56.400 -0.377 0.000 0.779 14 E CB 1.889 31.475 29.700 -0.190 0.000 1.172 14 E HN 0.295 nan 8.360 nan 0.000 0.409 15 F N 1.248 121.119 119.950 -0.131 0.000 2.577 15 F HA 0.381 4.908 4.527 -0.000 0.000 0.318 15 F C -2.300 173.429 175.800 -0.120 0.000 1.065 15 F CA -2.663 55.283 58.000 -0.089 0.000 0.929 15 F CB 1.501 40.452 39.000 -0.081 0.000 1.237 15 F HN 0.204 nan 8.300 nan 0.000 0.468 16 P HA 0.055 nan 4.420 nan 0.000 0.268 16 P C -1.105 176.246 177.300 0.085 0.000 1.204 16 P CA 0.269 63.394 63.100 0.041 0.000 0.768 16 P CB 0.391 32.111 31.700 0.034 0.000 0.842 17 H N 2.229 121.266 119.070 -0.055 0.000 2.637 17 H HA 0.194 4.749 4.556 -0.001 0.000 0.363 17 H C -0.695 174.621 175.328 -0.019 0.000 1.131 17 H CA -0.769 55.257 56.048 -0.037 0.000 1.183 17 H CB 1.533 31.279 29.762 -0.027 0.000 1.637 17 H HN 0.292 nan 8.280 nan 0.000 0.531 18 D N 5.872 125.912 120.400 -0.601 0.000 2.479 18 D HA -0.032 4.608 4.640 -0.001 0.000 0.257 18 D C -1.619 174.500 176.300 -0.301 0.000 1.230 18 D CA -1.400 52.386 54.000 -0.358 0.000 0.912 18 D CB 1.190 41.801 40.800 -0.315 0.000 1.130 18 D HN 0.403 nan 8.370 nan 0.000 0.515 19 P HA -0.079 nan 4.420 nan 0.000 0.242 19 P C 0.332 177.439 177.300 -0.321 0.000 1.197 19 P CA 0.610 63.639 63.100 -0.119 0.000 0.765 19 P CB -0.069 31.562 31.700 -0.114 0.000 0.936 20 Y N -0.146 120.162 120.300 0.013 0.000 2.458 20 Y HA 0.394 4.943 4.550 -0.001 0.000 0.256 20 Y C 1.365 177.296 175.900 0.051 0.000 1.159 20 Y CA -0.390 57.739 58.100 0.048 0.000 1.261 20 Y CB -0.021 38.448 38.460 0.015 0.000 1.119 20 Y HN -0.116 nan 8.280 nan 0.000 0.524 21 A N 0.343 123.200 122.820 0.061 0.000 2.310 21 A HA 0.229 4.549 4.320 -0.001 0.000 0.300 21 A C -0.866 176.839 177.584 0.202 0.000 1.269 21 A CA -0.271 51.810 52.037 0.074 0.000 0.909 21 A CB -0.662 18.279 19.000 -0.100 0.000 1.144 21 A HN 0.324 nan 8.150 nan 0.000 0.540 22 F N 3.733 123.685 119.950 0.004 0.000 2.567 22 F HA 0.202 4.728 4.527 -0.001 0.000 0.352 22 F C 0.742 176.529 175.800 -0.023 0.000 1.229 22 F CA 0.143 58.136 58.000 -0.012 0.000 1.228 22 F CB 0.096 39.041 39.000 -0.092 0.000 1.568 22 F HN 0.509 nan 8.300 nan 0.000 0.634 23 T N 4.949 119.447 114.554 -0.095 0.000 2.829 23 T HA 0.016 4.365 4.350 -0.001 0.000 0.293 23 T C 0.920 175.537 174.700 -0.138 0.000 0.970 23 T CA -0.006 62.048 62.100 -0.075 0.000 1.168 23 T CB 0.700 69.474 68.868 -0.156 0.000 0.911 23 T HN 0.531 nan 8.240 nan 0.000 0.535 24 Q N 1.366 121.141 119.800 -0.041 0.000 2.211 24 Q HA 0.247 4.587 4.340 -0.001 0.000 0.242 24 Q C 0.788 176.797 176.000 0.015 0.000 0.825 24 Q CA 0.054 55.835 55.803 -0.036 0.000 0.951 24 Q CB 1.556 30.312 28.738 0.030 0.000 1.130 24 Q HN 0.777 nan 8.270 nan 0.000 0.496 25 G N 1.051 109.876 108.800 0.041 0.000 2.740 25 G HA2 0.570 4.529 3.960 -0.001 0.000 0.296 25 G HA3 0.570 4.529 3.960 -0.001 0.000 0.296 25 G C -2.058 172.894 174.900 0.087 0.000 1.439 25 G CA -0.292 44.860 45.100 0.087 0.000 1.066 25 G HN -0.024 nan 8.290 nan 0.000 0.527 26 L N 2.267 123.555 121.223 0.108 0.000 2.470 26 L HA 0.801 5.140 4.340 -0.001 0.000 0.268 26 L C -1.131 175.839 176.870 0.168 0.000 0.964 26 L CA -0.678 54.230 54.840 0.113 0.000 0.839 26 L CB 2.305 44.408 42.059 0.074 0.000 1.276 26 L HN 0.417 nan 8.230 nan 0.000 0.403 27 V N 4.357 124.386 119.914 0.191 0.000 2.709 27 V HA 0.413 4.532 4.120 -0.001 0.000 0.308 27 V C -1.407 174.826 176.094 0.231 0.000 1.062 27 V CA -0.713 61.732 62.300 0.242 0.000 0.901 27 V CB 2.001 33.995 31.823 0.285 0.000 1.003 27 V HN 0.637 nan 8.190 nan 0.000 0.425 28 Y N 3.262 123.652 120.300 0.150 0.000 2.331 28 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 28 Y C 0.511 176.480 175.900 0.114 0.000 0.992 28 Y CA 0.223 58.373 58.100 0.085 0.000 1.121 28 Y CB 1.763 40.290 38.460 0.111 0.000 1.184 28 Y HN 0.744 nan 8.280 nan 0.000 0.469 29 A N 4.287 126.834 122.820 -0.455 0.000 2.054 29 A HA 0.386 4.706 4.320 -0.001 0.000 0.221 29 A C -0.010 177.409 177.584 -0.274 0.000 1.587 29 A CA 0.980 52.941 52.037 -0.126 0.000 0.664 29 A CB -0.011 19.053 19.000 0.106 0.000 1.248 29 A HN 0.720 nan 8.150 nan 0.000 0.527 30 E N -2.097 117.804 120.200 -0.499 0.000 2.432 30 E HA 0.153 4.503 4.350 -0.001 0.000 0.279 30 E C -1.466 174.974 176.600 -0.267 0.000 1.099 30 E CA -0.571 55.694 56.400 -0.225 0.000 0.859 30 E CB -0.253 29.432 29.700 -0.025 0.000 1.402 30 E HN 0.230 nan 8.360 nan 0.000 0.451 31 N N 1.074 119.747 118.700 -0.045 0.000 2.727 31 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 31 N C -0.893 174.546 175.510 -0.119 0.000 1.048 31 N CA 1.591 54.609 53.050 -0.053 0.000 0.714 31 N CB -1.322 37.122 38.487 -0.073 0.000 0.959 31 N HN 0.707 nan 8.380 nan 0.000 0.544 32 D N -2.315 118.039 120.400 -0.076 0.000 2.772 32 D HA -0.159 4.480 4.640 -0.001 0.000 0.233 32 D C -0.677 175.417 176.300 -0.344 0.000 1.143 32 D CA 1.678 55.596 54.000 -0.136 0.000 0.700 32 D CB -1.316 39.419 40.800 -0.109 0.000 1.076 32 D HN 0.461 nan 8.370 nan 0.000 0.430 33 T N 0.404 114.632 114.554 -0.544 0.000 2.779 33 T HA 0.645 4.994 4.350 -0.001 0.000 0.280 33 T C 0.626 174.891 174.700 -0.725 0.000 0.987 33 T CA -0.631 61.126 62.100 -0.572 0.000 0.966 33 T CB 1.432 70.000 68.868 -0.500 0.000 0.933 33 T HN 0.015 nan 8.240 nan 0.000 0.442 34 L N 2.629 123.488 121.223 -0.607 0.000 2.334 34 L HA 0.712 5.051 4.340 -0.001 0.000 0.270 34 L C -0.852 175.654 176.870 -0.605 0.000 1.018 34 L CA -1.047 53.527 54.840 -0.443 0.000 0.811 34 L CB 1.196 43.089 42.059 -0.276 0.000 1.271 34 L HN 0.519 nan 8.230 nan 0.000 0.443 35 F N 0.061 119.957 119.950 -0.090 0.000 2.522 35 F HA 0.534 5.061 4.527 0.001 0.000 0.324 35 F C -0.004 175.781 175.800 -0.024 0.000 1.077 35 F CA -0.550 57.414 58.000 -0.059 0.000 0.944 35 F CB 2.001 40.976 39.000 -0.041 0.000 1.175 35 F HN 0.377 nan 8.300 nan 0.000 0.468 36 E N 0.813 121.108 120.200 0.158 0.000 2.308 36 E HA 0.444 4.794 4.350 -0.001 0.000 0.275 36 E C -1.665 174.977 176.600 0.071 0.000 0.890 36 E CA -0.590 55.868 56.400 0.098 0.000 0.754 36 E CB 1.971 31.715 29.700 0.073 0.000 1.207 36 E HN 0.498 nan 8.360 nan 0.000 0.426 37 S N 2.534 118.272 115.700 0.064 0.000 2.451 37 S HA 0.495 4.964 4.470 -0.001 0.000 0.301 37 S C -0.569 174.047 174.600 0.028 0.000 1.116 37 S CA -0.344 57.875 58.200 0.032 0.000 1.093 37 S CB 0.951 64.188 63.200 0.062 0.000 1.017 37 S HN 0.537 nan 8.310 nan 0.000 0.482 38 T N 2.058 116.613 114.554 0.000 0.000 2.918 38 T HA 0.814 5.164 4.350 -0.001 0.000 0.286 38 T C 0.592 175.242 174.700 -0.084 0.000 1.026 38 T CA -0.514 61.586 62.100 -0.000 0.000 1.031 38 T CB 1.364 70.238 68.868 0.011 0.000 1.046 38 T HN 0.672 nan 8.240 nan 0.000 0.479 39 G N 0.888 109.615 108.800 -0.122 0.000 2.857 39 G HA2 0.690 4.649 3.960 -0.001 0.000 0.217 39 G HA3 0.690 4.649 3.960 -0.001 0.000 0.217 39 G C -0.671 173.648 174.900 -0.969 0.000 1.357 39 G CA -1.448 43.239 45.100 -0.689 0.000 1.033 39 G HN 1.235 nan 8.290 nan 0.000 0.571 40 L N -1.367 118.556 121.223 -2.167 0.000 1.096 40 L HA -0.159 4.180 4.340 -0.001 0.000 0.399 40 L C -1.112 175.330 176.870 -0.714 0.000 1.003 40 L CA -0.736 53.350 54.840 -1.255 0.000 1.217 40 L CB -0.769 40.878 42.059 -0.688 0.000 0.817 40 L HN 0.603 nan 8.230 nan 0.000 0.447 41 Y N 2.371 122.553 120.300 -0.197 0.000 2.632 41 Y HA 0.306 4.855 4.550 -0.001 0.000 0.329 41 Y C 1.509 177.368 175.900 -0.068 0.000 1.174 41 Y CA 1.578 59.667 58.100 -0.019 0.000 1.469 41 Y CB 0.636 39.168 38.460 0.119 0.000 1.242 41 Y HN 0.787 nan 8.280 nan 0.000 0.540 42 G N 2.619 111.475 108.800 0.093 0.000 2.195 42 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.246 42 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.246 42 G C 1.084 175.965 174.900 -0.032 0.000 0.984 42 G CA 0.341 45.457 45.100 0.025 0.000 0.633 42 G HN 0.636 nan 8.290 nan 0.000 0.525 43 R N -0.073 120.377 120.500 -0.084 0.000 2.531 43 R HA 0.313 4.653 4.340 -0.001 0.000 0.316 43 R C 0.533 176.758 176.300 -0.125 0.000 0.955 43 R CA 0.355 56.395 56.100 -0.099 0.000 1.120 43 R CB 0.653 30.891 30.300 -0.104 0.000 1.361 43 R HN 0.266 nan 8.270 nan 0.000 0.534 44 S N 0.903 116.517 115.700 -0.144 0.000 2.564 44 S HA 0.285 4.755 4.470 -0.001 0.000 0.278 44 S C -0.010 174.537 174.600 -0.089 0.000 1.333 44 S CA -0.159 57.956 58.200 -0.141 0.000 1.048 44 S CB 1.329 64.460 63.200 -0.115 0.000 0.900 44 S HN 0.353 nan 8.310 nan 0.000 0.505 45 S N 1.111 116.765 115.700 -0.078 0.000 2.588 45 S HA 0.665 5.134 4.470 -0.001 0.000 0.269 45 S C -1.332 173.222 174.600 -0.078 0.000 1.157 45 S CA -0.861 57.294 58.200 -0.074 0.000 0.824 45 S CB 0.951 64.108 63.200 -0.072 0.000 1.126 45 S HN 0.378 nan 8.310 nan 0.000 0.464 46 V N 1.624 121.471 119.914 -0.112 0.000 2.495 46 V HA 0.691 4.811 4.120 -0.001 0.000 0.298 46 V C -0.313 175.742 176.094 -0.066 0.000 1.031 46 V CA -0.597 61.593 62.300 -0.183 0.000 0.871 46 V CB 1.608 33.066 31.823 -0.608 0.000 0.988 46 V HN 0.929 nan 8.190 nan 0.000 0.432 47 R N 2.871 123.379 120.500 0.015 0.000 2.686 47 R HA 0.535 4.874 4.340 -0.001 0.000 0.283 47 R C -1.011 175.322 176.300 0.055 0.000 0.978 47 R CA -0.755 55.358 56.100 0.021 0.000 0.897 47 R CB 2.519 32.803 30.300 -0.027 0.000 1.192 47 R HN 0.716 nan 8.270 nan 0.000 0.457 48 Q N 2.244 122.013 119.800 -0.051 0.000 2.278 48 Q HA 0.445 4.785 4.340 -0.001 0.000 0.257 48 Q C -1.297 174.512 176.000 -0.319 0.000 0.928 48 Q CA -0.565 54.999 55.803 -0.398 0.000 0.932 48 Q CB 1.512 30.072 28.738 -0.298 0.000 1.221 48 Q HN 0.393 nan 8.270 nan 0.000 0.434 49 V N 2.521 122.192 119.914 -0.405 0.000 2.588 49 V HA 0.574 4.694 4.120 -0.001 0.000 0.304 49 V C -0.467 175.443 176.094 -0.306 0.000 1.042 49 V CA -1.014 61.125 62.300 -0.270 0.000 0.877 49 V CB 1.623 33.333 31.823 -0.189 0.000 0.996 49 V HN 0.918 nan 8.190 nan 0.000 0.425 50 A N 3.416 126.098 122.820 -0.230 0.000 2.451 50 A HA 0.452 4.772 4.320 -0.001 0.000 0.266 50 A C 0.960 178.399 177.584 -0.243 0.000 1.119 50 A CA -0.157 51.747 52.037 -0.222 0.000 0.786 50 A CB 0.261 19.172 19.000 -0.149 0.000 1.061 50 A HN 1.049 nan 8.150 nan 0.000 0.503 51 L N 2.236 123.258 121.223 -0.334 0.000 2.012 51 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 51 L C 2.152 178.768 176.870 -0.425 0.000 1.073 51 L CA 2.215 56.749 54.840 -0.509 0.000 0.748 51 L CB -0.455 41.185 42.059 -0.698 0.000 0.891 51 L HN 0.735 nan 8.230 nan 0.000 0.431 52 Q N -0.618 119.049 119.800 -0.221 0.000 2.167 52 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 52 Q C 2.060 178.148 176.000 0.147 0.000 0.970 52 Q CA 2.046 57.886 55.803 0.062 0.000 0.855 52 Q CB -0.465 28.318 28.738 0.074 0.000 0.911 52 Q HN 0.817 nan 8.270 nan 0.000 0.438 53 T N -5.556 109.011 114.554 0.022 0.000 2.971 53 T HA 0.349 4.699 4.350 -0.001 0.000 0.252 53 T C 1.354 176.055 174.700 0.003 0.000 1.022 53 T CA 0.612 62.727 62.100 0.025 0.000 0.980 53 T CB 0.651 69.515 68.868 -0.007 0.000 1.044 53 T HN 0.309 nan 8.240 nan 0.000 0.501 54 G N 2.143 110.923 108.800 -0.034 0.000 2.175 54 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.265 54 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.265 54 G C 0.009 174.862 174.900 -0.078 0.000 0.979 54 G CA 0.561 45.631 45.100 -0.050 0.000 0.663 54 G HN 0.879 nan 8.290 nan 0.000 0.533 55 K N 0.628 120.984 120.400 -0.074 0.000 2.412 55 K HA 0.408 4.728 4.320 -0.001 0.000 0.281 55 K C 0.539 177.081 176.600 -0.096 0.000 1.027 55 K CA -0.519 55.725 56.287 -0.073 0.000 0.989 55 K CB 0.563 33.027 32.500 -0.060 0.000 0.935 55 K HN 0.011 nan 8.250 nan 0.000 0.475 56 V N 5.665 125.527 119.914 -0.087 0.000 2.415 56 V HA 0.010 4.129 4.120 -0.001 0.000 0.267 56 V C 0.880 176.925 176.094 -0.082 0.000 1.042 56 V CA 0.261 62.506 62.300 -0.091 0.000 1.000 56 V CB 0.815 32.593 31.823 -0.075 0.000 1.015 56 V HN 0.932 nan 8.190 nan 0.000 0.478 57 E N 3.206 123.345 120.200 -0.102 0.000 2.276 57 E HA 0.084 4.434 4.350 -0.001 0.000 0.193 57 E C 0.453 177.019 176.600 -0.058 0.000 0.983 57 E CA 0.265 56.613 56.400 -0.086 0.000 0.861 57 E CB 0.370 29.999 29.700 -0.119 0.000 0.817 57 E HN 0.647 nan 8.360 nan 0.000 0.485 58 N N 0.085 118.753 118.700 -0.053 0.000 2.331 58 N HA 0.398 5.138 4.740 -0.001 0.000 0.280 58 N C -1.964 173.545 175.510 -0.003 0.000 1.155 58 N CA -0.549 52.495 53.050 -0.010 0.000 0.822 58 N CB 1.857 40.361 38.487 0.029 0.000 1.619 58 N HN -0.017 nan 8.380 nan 0.000 0.476 59 I N 1.330 121.904 120.570 0.007 0.000 2.656 59 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 59 I C -1.483 174.649 176.117 0.024 0.000 1.144 59 I CA -0.737 60.562 61.300 -0.002 0.000 1.038 59 I CB 1.550 39.530 38.000 -0.034 0.000 1.244 59 I HN 0.726 nan 8.210 nan 0.000 0.420 60 H N 6.920 125.938 119.070 -0.087 0.000 2.541 60 H HA 0.378 4.934 4.556 -0.001 0.000 0.316 60 H C -0.948 174.329 175.328 -0.084 0.000 1.043 60 H CA -0.534 55.467 56.048 -0.078 0.000 1.232 60 H CB 1.104 30.779 29.762 -0.145 0.000 1.406 60 H HN 0.482 nan 8.280 nan 0.000 0.469 61 K N 6.389 126.485 120.400 -0.506 0.000 2.312 61 K HA 0.206 4.526 4.320 -0.001 0.000 0.287 61 K C -0.335 175.938 176.600 -0.544 0.000 1.062 61 K CA -0.461 55.603 56.287 -0.372 0.000 0.934 61 K CB 0.541 32.909 32.500 -0.220 0.000 1.027 61 K HN 0.669 nan 8.250 nan 0.000 0.478 62 M N 2.398 121.847 119.600 -0.252 0.000 2.163 62 M HA 0.048 4.527 4.480 -0.001 0.000 0.305 62 M C 0.241 176.548 176.300 0.012 0.000 1.166 62 M CA -0.259 54.998 55.300 -0.071 0.000 1.132 62 M CB 0.416 33.034 32.600 0.030 0.000 1.413 62 M HN 0.694 nan 8.290 nan 0.000 0.478 63 D N 0.449 120.952 120.400 0.172 0.000 2.449 63 D HA -0.068 4.572 4.640 -0.001 0.000 0.236 63 D C 0.386 176.714 176.300 0.046 0.000 1.149 63 D CA 0.243 54.296 54.000 0.087 0.000 0.878 63 D CB 0.698 41.528 40.800 0.049 0.000 1.198 63 D HN 0.433 nan 8.370 nan 0.000 0.446 64 D N 0.624 121.022 120.400 -0.004 0.000 2.263 64 D HA -0.139 4.501 4.640 -0.001 0.000 0.208 64 D C 1.792 178.128 176.300 0.060 0.000 0.971 64 D CA 0.928 54.945 54.000 0.028 0.000 0.867 64 D CB -0.201 40.597 40.800 -0.003 0.000 0.929 64 D HN 0.404 nan 8.370 nan 0.000 0.492 65 S N -0.945 114.697 115.700 -0.097 0.000 2.522 65 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 65 S C 0.472 175.101 174.600 0.048 0.000 0.986 65 S CA -0.101 58.002 58.200 -0.162 0.000 0.929 65 S CB -0.225 62.752 63.200 -0.372 0.000 0.769 65 S HN 0.024 nan 8.310 nan 0.000 0.529 66 Y N 0.759 121.266 120.300 0.345 0.000 2.361 66 Y HA 0.586 5.134 4.550 -0.002 0.000 0.332 66 Y C -0.563 175.510 175.900 0.289 0.000 1.101 66 Y CA -2.285 56.022 58.100 0.345 0.000 1.137 66 Y CB 0.711 39.258 38.460 0.145 0.000 1.207 66 Y HN 0.206 nan 8.280 nan 0.000 0.463 67 F N 2.382 122.488 119.950 0.261 0.000 2.311 67 F HA 0.568 5.094 4.527 -0.002 0.000 0.371 67 F C 0.767 176.609 175.800 0.070 0.000 1.083 67 F CA -0.953 56.987 58.000 -0.100 0.000 1.113 67 F CB 0.356 39.174 39.000 -0.304 0.000 1.349 67 F HN 0.649 nan 8.300 nan 0.000 0.470 68 G N 4.722 113.573 108.800 0.086 0.000 2.321 68 G HA2 0.202 4.162 3.960 -0.001 0.000 0.237 68 G HA3 0.202 4.162 3.960 -0.001 0.000 0.237 68 G C -0.152 174.877 174.900 0.215 0.000 1.282 68 G CA -0.149 45.019 45.100 0.113 0.000 0.886 68 G HN 0.631 nan 8.290 nan 0.000 0.528 69 E N 0.810 121.136 120.200 0.210 0.000 3.530 69 E HA 0.405 4.754 4.350 -0.001 0.000 0.175 69 E C 1.137 177.827 176.600 0.149 0.000 0.861 69 E CA -0.338 56.163 56.400 0.168 0.000 1.136 69 E CB -0.131 29.679 29.700 0.183 0.000 1.859 69 E HN 0.579 nan 8.360 nan 0.000 0.369 70 G N 0.752 109.655 108.800 0.171 0.000 2.559 70 G HA2 0.340 4.300 3.960 -0.001 0.000 0.235 70 G HA3 0.340 4.300 3.960 -0.001 0.000 0.235 70 G C -0.789 174.237 174.900 0.210 0.000 1.266 70 G CA 0.121 45.329 45.100 0.180 0.000 0.847 70 G HN 0.100 nan 8.290 nan 0.000 0.583 71 L N 0.321 121.664 121.223 0.199 0.000 2.482 71 L HA 0.756 5.095 4.340 -0.001 0.000 0.263 71 L C -0.123 176.877 176.870 0.216 0.000 0.957 71 L CA -0.363 54.606 54.840 0.215 0.000 0.836 71 L CB 2.518 44.675 42.059 0.164 0.000 1.324 71 L HN 0.764 nan 8.230 nan 0.000 0.406 72 T N 3.324 118.026 114.554 0.245 0.000 2.841 72 T HA 0.708 5.058 4.350 -0.001 0.000 0.296 72 T C -2.081 172.749 174.700 0.217 0.000 1.166 72 T CA -0.444 61.784 62.100 0.213 0.000 1.007 72 T CB 1.292 70.271 68.868 0.186 0.000 1.253 72 T HN 0.652 nan 8.240 nan 0.000 0.511 73 L N 3.438 124.760 121.223 0.164 0.000 2.349 73 L HA 0.900 5.240 4.340 -0.001 0.000 0.278 73 L C -1.858 175.086 176.870 0.124 0.000 0.996 73 L CA -0.666 54.244 54.840 0.117 0.000 0.825 73 L CB 1.299 43.386 42.059 0.048 0.000 1.243 73 L HN 0.590 nan 8.230 nan 0.000 0.412 74 L N 5.229 126.559 121.223 0.178 0.000 2.476 74 L HA 0.543 4.883 4.340 -0.001 0.000 0.269 74 L C -0.256 176.702 176.870 0.146 0.000 0.965 74 L CA 0.113 55.011 54.840 0.098 0.000 0.845 74 L CB 1.547 43.556 42.059 -0.084 0.000 1.259 74 L HN 0.786 nan 8.230 nan 0.000 0.403 75 N N 4.029 122.769 118.700 0.065 0.000 2.725 75 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 75 N C -0.354 175.189 175.510 0.055 0.000 1.031 75 N CA 0.771 53.853 53.050 0.053 0.000 0.720 75 N CB -0.522 37.995 38.487 0.049 0.000 0.930 75 N HN 0.793 nan 8.380 nan 0.000 0.543 76 E N -3.142 117.079 120.200 0.035 0.000 3.496 76 E HA -0.242 4.107 4.350 -0.001 0.000 0.300 76 E C -0.520 176.062 176.600 -0.030 0.000 0.877 76 E CA 1.390 57.789 56.400 -0.000 0.000 1.050 76 E CB -0.897 28.806 29.700 0.005 0.000 1.532 76 E HN 0.659 nan 8.360 nan 0.000 0.447 77 K N 0.133 120.542 120.400 0.014 0.000 2.316 77 K HA 0.606 4.925 4.320 -0.001 0.000 0.251 77 K C 0.002 176.584 176.600 -0.030 0.000 0.934 77 K CA -0.659 55.593 56.287 -0.058 0.000 0.802 77 K CB 1.745 34.175 32.500 -0.116 0.000 1.171 77 K HN -0.116 nan 8.250 nan 0.000 0.426 78 L N 3.372 124.524 121.223 -0.118 0.000 2.292 78 L HA 0.385 4.724 4.340 -0.001 0.000 0.284 78 L C -0.892 175.991 176.870 0.020 0.000 1.065 78 L CA -0.660 54.180 54.840 0.001 0.000 0.806 78 L CB 0.358 42.370 42.059 -0.078 0.000 1.175 78 L HN 0.502 nan 8.230 nan 0.000 0.431 79 Y N 2.380 122.792 120.300 0.185 0.000 2.341 79 Y HA 0.467 5.017 4.550 -0.001 0.000 0.337 79 Y C 0.090 176.209 175.900 0.365 0.000 1.014 79 Y CA -0.395 57.880 58.100 0.291 0.000 1.111 79 Y CB 1.659 40.212 38.460 0.154 0.000 1.194 79 Y HN 0.487 nan 8.280 nan 0.000 0.462 80 Q N 3.185 123.340 119.800 0.592 0.000 2.372 80 Q HA 0.688 5.028 4.340 -0.001 0.000 0.273 80 Q C -1.568 174.688 176.000 0.426 0.000 1.078 80 Q CA -0.949 55.135 55.803 0.469 0.000 0.806 80 Q CB 2.443 31.479 28.738 0.495 0.000 1.332 80 Q HN 0.667 nan 8.270 nan 0.000 0.435 81 V N 0.169 120.285 119.914 0.338 0.000 3.177 81 V HA 0.923 5.042 4.120 -0.001 0.000 0.319 81 V C -0.209 176.056 176.094 0.285 0.000 1.125 81 V CA -0.591 61.869 62.300 0.267 0.000 1.029 81 V CB 1.435 33.390 31.823 0.220 0.000 1.119 81 V HN 0.624 nan 8.190 nan 0.000 0.452 82 V N -3.295 116.804 119.914 0.308 0.000 3.114 82 V HA 0.636 4.756 4.120 -0.001 0.000 0.308 82 V C -1.027 175.324 176.094 0.429 0.000 1.168 82 V CA -0.772 61.744 62.300 0.359 0.000 1.015 82 V CB 1.675 33.709 31.823 0.353 0.000 1.050 82 V HN 1.209 nan 8.190 nan 0.000 0.433 83 W N 4.373 125.793 121.300 0.200 0.000 2.253 83 W HA 0.644 5.304 4.660 -0.001 0.000 0.322 83 W C 0.778 177.396 176.519 0.165 0.000 1.342 83 W CA -0.702 56.686 57.345 0.073 0.000 1.218 83 W CB 0.217 29.519 29.460 -0.263 0.000 1.205 83 W HN 0.858 nan 8.180 nan 0.000 0.551 84 L N 3.190 124.350 121.223 -0.106 0.000 4.496 84 L HA -0.333 4.006 4.340 -0.001 0.000 0.419 84 L C 0.113 176.954 176.870 -0.049 0.000 1.139 84 L CA 0.829 55.509 54.840 -0.266 0.000 0.975 84 L CB -1.769 39.889 42.059 -0.669 0.000 2.099 84 L HN 0.524 nan 8.230 nan 0.000 0.818 85 K N -0.654 119.793 120.400 0.079 0.000 2.443 85 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 85 K C 0.287 176.879 176.600 -0.014 0.000 0.972 85 K CA -0.735 55.579 56.287 0.045 0.000 0.833 85 K CB 1.329 33.904 32.500 0.125 0.000 1.317 85 K HN -0.120 nan 8.250 nan 0.000 0.441 86 N N 0.395 118.972 118.700 -0.206 0.000 2.230 86 N HA 0.184 4.924 4.740 -0.001 0.000 0.202 86 N C -0.408 174.688 175.510 -0.691 0.000 1.119 86 N CA -0.094 52.583 53.050 -0.621 0.000 0.851 86 N CB 0.354 38.539 38.487 -0.502 0.000 0.990 86 N HN 0.401 nan 8.380 nan 0.000 0.497 87 I N 0.596 120.924 120.570 -0.402 0.000 2.575 87 I HA 0.311 4.481 4.170 -0.001 0.000 0.285 87 I C 0.412 176.113 176.117 -0.695 0.000 1.085 87 I CA -0.261 60.702 61.300 -0.561 0.000 1.403 87 I CB 0.587 38.297 38.000 -0.483 0.000 1.409 87 I HN 0.027 nan 8.210 nan 0.000 0.557 88 G N 5.919 113.908 108.800 -1.353 0.000 2.498 88 G HA2 0.631 4.591 3.960 -0.001 0.000 0.312 88 G HA3 0.631 4.591 3.960 -0.001 0.000 0.312 88 G C -1.610 172.434 174.900 -1.428 0.000 1.230 88 G CA -0.466 43.567 45.100 -1.779 0.000 0.968 88 G HN 0.447 nan 8.290 nan 0.000 0.481 89 F N -0.083 119.560 119.950 -0.511 0.000 2.495 89 F HA 0.590 5.117 4.527 0.001 0.000 0.327 89 F C 0.289 175.878 175.800 -0.351 0.000 1.103 89 F CA -0.674 57.043 58.000 -0.472 0.000 0.949 89 F CB 2.422 41.105 39.000 -0.529 0.000 1.142 89 F HN 0.100 nan 8.300 nan 0.000 0.457 90 I N 3.101 123.437 120.570 -0.391 0.000 2.404 90 I HA 0.383 4.553 4.170 -0.001 0.000 0.293 90 I C -1.255 174.481 176.117 -0.635 0.000 0.992 90 I CA -0.837 60.189 61.300 -0.458 0.000 1.149 90 I CB 1.557 39.303 38.000 -0.423 0.000 1.315 90 I HN 0.481 nan 8.210 nan 0.000 0.446 91 Y N 2.928 123.095 120.300 -0.221 0.000 2.446 91 Y HA 0.252 4.803 4.550 0.003 0.000 0.345 91 Y C 0.164 175.948 175.900 -0.194 0.000 0.984 91 Y CA -0.980 57.002 58.100 -0.197 0.000 1.058 91 Y CB 1.336 39.671 38.460 -0.209 0.000 1.220 91 Y HN 0.472 nan 8.280 nan 0.000 0.455 92 D N 2.869 123.274 120.400 0.009 0.000 2.417 92 D HA -0.006 4.634 4.640 -0.001 0.000 0.250 92 D C 1.012 177.295 176.300 -0.028 0.000 1.166 92 D CA -0.062 53.927 54.000 -0.017 0.000 0.881 92 D CB 0.955 41.757 40.800 0.002 0.000 1.164 92 D HN 0.871 nan 8.370 nan 0.000 0.467 93 R N 4.053 124.490 120.500 -0.104 0.000 2.148 93 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 93 R C 2.133 178.448 176.300 0.025 0.000 1.103 93 R CA 0.823 56.787 56.100 -0.227 0.000 0.983 93 R CB -0.131 29.947 30.300 -0.369 0.000 0.874 93 R HN 0.358 nan 8.270 nan 0.000 0.451 94 R N 1.178 121.708 120.500 0.050 0.000 2.075 94 R HA -0.056 4.283 4.340 -0.001 0.000 0.226 94 R C 1.515 177.866 176.300 0.084 0.000 1.114 94 R CA 1.909 58.060 56.100 0.086 0.000 0.972 94 R CB -0.069 30.262 30.300 0.052 0.000 0.869 94 R HN 0.461 nan 8.270 nan 0.000 0.437 95 T N -2.283 112.311 114.554 0.066 0.000 3.014 95 T HA 0.220 4.570 4.350 -0.001 0.000 0.250 95 T C 1.201 175.955 174.700 0.090 0.000 1.060 95 T CA 0.272 62.413 62.100 0.069 0.000 1.040 95 T CB 0.118 69.020 68.868 0.057 0.000 0.971 95 T HN 0.326 nan 8.240 nan 0.000 0.497 96 L N 1.667 122.942 121.223 0.087 0.000 4.429 96 L HA -0.192 4.148 4.340 -0.001 0.000 0.422 96 L C 0.513 177.475 176.870 0.153 0.000 1.149 96 L CA 0.357 55.248 54.840 0.085 0.000 0.972 96 L CB -2.689 39.408 42.059 0.064 0.000 2.059 96 L HN 0.676 nan 8.230 nan 0.000 0.870 97 S N -0.476 115.300 115.700 0.127 0.000 2.549 97 S HA 0.130 4.600 4.470 -0.001 0.000 0.279 97 S C 0.450 175.070 174.600 0.034 0.000 1.321 97 S CA -0.391 57.870 58.200 0.102 0.000 1.054 97 S CB 1.477 64.718 63.200 0.068 0.000 0.899 97 S HN 0.399 nan 8.310 nan 0.000 0.497 98 N N 2.834 121.479 118.700 -0.092 0.000 2.400 98 N HA 0.086 4.826 4.740 -0.001 0.000 0.267 98 N C 0.987 176.381 175.510 -0.195 0.000 1.208 98 N CA -0.369 52.462 53.050 -0.365 0.000 0.951 98 N CB 0.121 38.430 38.487 -0.297 0.000 1.227 98 N HN 0.837 nan 8.380 nan 0.000 0.488 99 I N 0.354 120.799 120.570 -0.208 0.000 3.035 99 I HA 0.290 4.460 4.170 -0.001 0.000 0.271 99 I C 0.476 176.524 176.117 -0.114 0.000 1.190 99 I CA 0.272 61.503 61.300 -0.115 0.000 1.472 99 I CB 0.162 38.111 38.000 -0.085 0.000 1.116 99 I HN 0.276 nan 8.210 nan 0.000 0.443 100 K N 0.910 121.206 120.400 -0.173 0.000 2.568 100 K HA 0.423 4.743 4.320 -0.001 0.000 0.273 100 K C -1.563 174.899 176.600 -0.230 0.000 0.951 100 K CA -0.720 55.481 56.287 -0.142 0.000 0.854 100 K CB 1.941 34.401 32.500 -0.065 0.000 1.424 100 K HN -0.020 nan 8.250 nan 0.000 0.427 101 N N 1.138 119.685 118.700 -0.253 0.000 2.457 101 N HA 0.598 5.338 4.740 -0.001 0.000 0.290 101 N C -1.083 174.217 175.510 -0.349 0.000 1.232 101 N CA -0.369 52.425 53.050 -0.427 0.000 0.852 101 N CB 0.968 39.118 38.487 -0.561 0.000 1.313 101 N HN 0.477 nan 8.380 nan 0.000 0.522 102 F N -2.215 117.326 119.950 -0.681 0.000 2.692 102 F HA 0.781 5.306 4.527 -0.004 0.000 0.320 102 F C -0.222 175.267 175.800 -0.519 0.000 1.123 102 F CA -1.049 56.460 58.000 -0.818 0.000 0.961 102 F CB 1.213 39.069 39.000 -1.906 0.000 1.383 102 F HN 0.346 nan 8.300 nan 0.000 0.483 103 T N -1.323 113.092 114.554 -0.232 0.000 2.908 103 T HA 0.757 5.106 4.350 -0.001 0.000 0.290 103 T C -1.177 173.562 174.700 0.065 0.000 1.034 103 T CA -0.528 61.415 62.100 -0.262 0.000 1.010 103 T CB 1.650 70.393 68.868 -0.207 0.000 1.068 103 T HN 1.111 nan 8.240 nan 0.000 0.481 104 H N -0.076 119.038 119.070 0.073 0.000 2.869 104 H HA 0.630 5.186 4.556 -0.000 0.000 0.342 104 H C -0.023 175.315 175.328 0.016 0.000 1.250 104 H CA -1.143 54.994 56.048 0.148 0.000 1.217 104 H CB 1.204 31.099 29.762 0.222 0.000 1.917 104 H HN 0.540 nan 8.280 nan 0.000 0.586 105 Q N 0.250 120.141 119.800 0.151 0.000 2.172 105 Q HA 0.286 4.626 4.340 -0.001 0.000 0.217 105 Q C -0.204 175.802 176.000 0.010 0.000 0.832 105 Q CA -0.250 55.583 55.803 0.050 0.000 1.010 105 Q CB 0.488 29.271 28.738 0.076 0.000 1.133 105 Q HN 0.501 nan 8.270 nan 0.000 0.489 106 M N -0.059 119.552 119.600 0.019 0.000 2.114 106 M HA 0.123 4.603 4.480 -0.001 0.000 0.293 106 M C 0.876 177.171 176.300 -0.009 0.000 1.201 106 M CA 0.404 55.478 55.300 -0.377 0.000 1.107 106 M CB 0.518 32.697 32.600 -0.703 0.000 1.405 106 M HN -0.097 nan 8.290 nan 0.000 0.486 107 K N -0.113 120.297 120.400 0.018 0.000 2.459 107 K HA 0.037 4.357 4.320 -0.001 0.000 0.193 107 K C -0.358 176.292 176.600 0.082 0.000 1.030 107 K CA 0.463 56.786 56.287 0.059 0.000 1.026 107 K CB 0.202 32.744 32.500 0.071 0.000 0.809 107 K HN 0.466 nan 8.250 nan 0.000 0.504 108 D N -2.115 118.369 120.400 0.142 0.000 2.764 108 D HA 0.173 4.812 4.640 -0.001 0.000 0.293 108 D C -1.494 175.022 176.300 0.360 0.000 1.287 108 D CA -0.490 53.667 54.000 0.261 0.000 0.768 108 D CB 1.250 42.213 40.800 0.273 0.000 1.288 108 D HN -0.029 nan 8.370 nan 0.000 0.426 109 G N 0.686 109.780 108.800 0.491 0.000 2.671 109 G HA2 0.468 4.427 3.960 -0.001 0.000 0.318 109 G HA3 0.468 4.427 3.960 -0.001 0.000 0.318 109 G C -0.506 174.740 174.900 0.577 0.000 1.250 109 G CA -0.355 44.974 45.100 0.381 0.000 1.028 109 G HN 0.254 nan 8.290 nan 0.000 0.501 110 W N 2.727 124.068 121.300 0.069 0.000 3.531 110 W HA 0.479 5.137 4.660 -0.002 0.000 0.243 110 W C 1.351 177.903 176.519 0.056 0.000 1.079 110 W CA 0.822 58.188 57.345 0.035 0.000 2.370 110 W CB -0.255 29.209 29.460 0.007 0.000 1.270 110 W HN 0.623 nan 8.180 nan 0.000 0.576 111 G N 0.765 109.788 108.800 0.371 0.000 2.434 111 G HA2 0.643 4.602 3.960 -0.001 0.000 0.330 111 G HA3 0.643 4.602 3.960 -0.001 0.000 0.330 111 G C -1.647 173.389 174.900 0.227 0.000 1.155 111 G CA -0.487 44.767 45.100 0.258 0.000 0.917 111 G HN 0.005 nan 8.290 nan 0.000 0.493 112 L N 0.192 121.545 121.223 0.217 0.000 2.422 112 L HA 0.779 5.119 4.340 -0.001 0.000 0.264 112 L C 0.064 177.066 176.870 0.220 0.000 0.984 112 L CA -0.822 54.148 54.840 0.216 0.000 0.819 112 L CB 2.303 44.499 42.059 0.229 0.000 1.330 112 L HN 0.784 nan 8.230 nan 0.000 0.410 113 A N 1.091 124.060 122.820 0.248 0.000 2.567 113 A HA 0.916 5.235 4.320 -0.001 0.000 0.289 113 A C -1.063 176.688 177.584 0.278 0.000 1.177 113 A CA -0.547 51.649 52.037 0.265 0.000 0.694 113 A CB 2.337 21.499 19.000 0.270 0.000 1.292 113 A HN 0.515 nan 8.150 nan 0.000 0.425 114 T N -0.741 113.966 114.554 0.255 0.000 2.942 114 T HA 0.460 4.810 4.350 -0.001 0.000 0.327 114 T C -1.182 173.458 174.700 -0.100 0.000 1.360 114 T CA 0.259 62.409 62.100 0.082 0.000 1.055 114 T CB 1.363 70.200 68.868 -0.052 0.000 1.261 114 T HN 0.821 nan 8.240 nan 0.000 0.485 115 D N 1.426 121.591 120.400 -0.392 0.000 2.328 115 D HA 0.273 4.912 4.640 -0.001 0.000 0.221 115 D C 1.508 177.613 176.300 -0.324 0.000 1.072 115 D CA 0.758 54.197 54.000 -0.935 0.000 0.850 115 D CB -0.201 39.954 40.800 -1.074 0.000 0.922 115 D HN 1.186 nan 8.370 nan 0.000 0.516 116 G N 0.349 109.038 108.800 -0.185 0.000 2.175 116 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.244 116 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.244 116 G C 1.043 175.868 174.900 -0.125 0.000 0.982 116 G CA 0.505 45.546 45.100 -0.098 0.000 0.641 116 G HN 0.468 nan 8.290 nan 0.000 0.527 117 K N -0.645 119.647 120.400 -0.181 0.000 2.410 117 K HA 0.460 4.780 4.320 -0.001 0.000 0.204 117 K C 1.252 177.705 176.600 -0.245 0.000 1.268 117 K CA 0.789 56.969 56.287 -0.179 0.000 0.896 117 K CB 0.494 32.905 32.500 -0.147 0.000 1.401 117 K HN 0.616 nan 8.250 nan 0.000 0.479 118 I N -0.951 119.429 120.570 -0.316 0.000 2.982 118 I HA 0.412 4.582 4.170 -0.001 0.000 0.312 118 I C -0.713 175.116 176.117 -0.479 0.000 1.041 118 I CA -1.288 59.770 61.300 -0.403 0.000 1.053 118 I CB 1.279 39.021 38.000 -0.430 0.000 1.248 118 I HN -0.163 nan 8.210 nan 0.000 0.471 119 L N 2.535 123.480 121.223 -0.463 0.000 2.334 119 L HA 0.418 4.758 4.340 -0.001 0.000 0.277 119 L C -1.096 175.535 176.870 -0.397 0.000 1.075 119 L CA -0.464 54.158 54.840 -0.364 0.000 0.804 119 L CB 0.782 42.649 42.059 -0.320 0.000 1.174 119 L HN 0.496 nan 8.230 nan 0.000 0.438 120 Y N 0.470 120.768 120.300 -0.004 0.000 2.387 120 Y HA 0.667 5.217 4.550 0.000 0.000 0.336 120 Y C 0.665 176.634 175.900 0.115 0.000 1.067 120 Y CA -0.567 57.585 58.100 0.085 0.000 1.114 120 Y CB 2.109 40.634 38.460 0.109 0.000 1.208 120 Y HN 0.542 nan 8.280 nan 0.000 0.458 121 G N 0.698 109.693 108.800 0.326 0.000 2.571 121 G HA2 0.608 4.567 3.960 -0.001 0.000 0.304 121 G HA3 0.608 4.567 3.960 -0.001 0.000 0.304 121 G C -1.358 173.760 174.900 0.363 0.000 1.314 121 G CA -0.902 44.343 45.100 0.241 0.000 0.975 121 G HN 0.642 nan 8.290 nan 0.000 0.485 122 S N -0.594 115.270 115.700 0.273 0.000 2.599 122 S HA 0.725 5.194 4.470 -0.001 0.000 0.287 122 S C -0.757 173.940 174.600 0.161 0.000 1.105 122 S CA -0.539 57.830 58.200 0.281 0.000 0.899 122 S CB 2.536 65.884 63.200 0.246 0.000 1.100 122 S HN 0.692 nan 8.310 nan 0.000 0.482 123 D N -1.779 118.599 120.400 -0.036 0.000 2.651 123 D HA 0.295 4.935 4.640 -0.001 0.000 0.280 123 D C 1.090 176.600 176.300 -1.318 0.000 1.496 123 D CA 0.154 53.923 54.000 -0.386 0.000 0.792 123 D CB -0.340 40.384 40.800 -0.127 0.000 1.144 123 D HN 1.314 nan 8.370 nan 0.000 0.470 124 G N 0.395 108.368 108.800 -1.380 0.000 2.179 124 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 124 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 124 G C 0.682 175.166 174.900 -0.693 0.000 0.977 124 G CA 0.883 44.818 45.100 -1.941 0.000 0.641 124 G HN 0.874 nan 8.290 nan 0.000 0.533 125 T N -1.658 112.678 114.554 -0.364 0.000 2.865 125 T HA 0.584 4.933 4.350 -0.001 0.000 0.302 125 T C 1.745 176.416 174.700 -0.049 0.000 1.078 125 T CA 0.990 63.018 62.100 -0.119 0.000 0.942 125 T CB 1.061 69.915 68.868 -0.022 0.000 1.387 125 T HN 1.116 nan 8.240 nan 0.000 0.557 126 S N -0.727 114.972 115.700 -0.002 0.000 2.605 126 S HA 0.230 4.699 4.470 -0.001 0.000 0.217 126 S C 0.443 175.034 174.600 -0.014 0.000 0.958 126 S CA -0.642 57.575 58.200 0.027 0.000 0.919 126 S CB -0.512 62.723 63.200 0.059 0.000 0.780 126 S HN 0.546 nan 8.310 nan 0.000 0.507 127 I N 2.875 123.397 120.570 -0.080 0.000 2.325 127 I HA 0.377 4.547 4.170 -0.001 0.000 0.291 127 I C -0.206 175.784 176.117 -0.212 0.000 1.019 127 I CA -1.360 59.782 61.300 -0.264 0.000 1.302 127 I CB 0.788 38.413 38.000 -0.626 0.000 1.401 127 I HN 0.249 nan 8.210 nan 0.000 0.485 128 L N 9.205 130.381 121.223 -0.078 0.000 2.260 128 L HA 0.339 4.679 4.340 -0.001 0.000 0.289 128 L C -0.939 175.991 176.870 0.101 0.000 1.057 128 L CA -0.048 54.856 54.840 0.107 0.000 0.811 128 L CB 0.120 42.280 42.059 0.167 0.000 1.184 128 L HN 0.268 nan 8.230 nan 0.000 0.429 129 Y N 3.268 123.690 120.300 0.203 0.000 2.308 129 Y HA 0.395 4.946 4.550 0.000 0.000 0.329 129 Y C 0.363 176.350 175.900 0.145 0.000 1.111 129 Y CA -0.443 57.739 58.100 0.136 0.000 1.179 129 Y CB 1.009 39.518 38.460 0.081 0.000 1.201 129 Y HN 0.518 nan 8.280 nan 0.000 0.483 130 E N 4.329 124.641 120.200 0.187 0.000 2.134 130 E HA 0.441 4.791 4.350 -0.001 0.000 0.278 130 E C -1.059 175.523 176.600 -0.029 0.000 0.959 130 E CA -0.377 56.005 56.400 -0.029 0.000 0.783 130 E CB 1.484 31.149 29.700 -0.058 0.000 1.095 130 E HN 0.503 nan 8.360 nan 0.000 0.399 131 I N 2.080 122.583 120.570 -0.113 0.000 2.433 131 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 131 I C 0.018 176.012 176.117 -0.203 0.000 1.001 131 I CA -0.836 60.416 61.300 -0.081 0.000 1.119 131 I CB 1.691 39.683 38.000 -0.014 0.000 1.289 131 I HN 0.387 nan 8.210 nan 0.000 0.438 132 D N 8.576 128.862 120.400 -0.190 0.000 2.371 132 D HA 0.097 4.737 4.640 -0.001 0.000 0.256 132 D C -1.639 174.374 176.300 -0.479 0.000 1.193 132 D CA -1.526 52.310 54.000 -0.273 0.000 0.881 132 D CB 1.685 42.366 40.800 -0.198 0.000 1.143 132 D HN 0.258 nan 8.370 nan 0.000 0.473 133 P HA -0.099 nan 4.420 nan 0.000 0.237 133 P C 0.906 177.627 177.300 -0.966 0.000 1.178 133 P CA 0.870 63.501 63.100 -0.781 0.000 0.766 133 P CB 0.245 31.601 31.700 -0.572 0.000 0.876 134 H N 0.150 118.754 119.070 -0.777 0.000 2.406 134 H HA 0.025 4.580 4.556 -0.001 0.000 0.304 134 H C 1.571 176.543 175.328 -0.593 0.000 1.042 134 H CA 1.779 57.480 56.048 -0.578 0.000 1.360 134 H CB 0.443 30.031 29.762 -0.289 0.000 1.448 134 H HN 0.068 nan 8.280 nan 0.000 0.553 135 T N -2.409 111.820 114.554 -0.542 0.000 3.051 135 T HA -0.003 4.346 4.350 -0.001 0.000 0.255 135 T C 0.655 175.280 174.700 -0.125 0.000 1.085 135 T CA 0.364 62.269 62.100 -0.324 0.000 1.109 135 T CB -0.378 68.393 68.868 -0.162 0.000 0.921 135 T HN 0.324 nan 8.240 nan 0.000 0.488 136 F N 1.000 120.901 119.950 -0.082 0.000 3.034 136 F HA -0.168 4.357 4.527 -0.004 0.000 0.286 136 F C 0.351 176.161 175.800 0.015 0.000 0.804 136 F CA 0.238 58.214 58.000 -0.041 0.000 1.161 136 F CB -2.399 36.629 39.000 0.047 0.000 1.317 136 F HN 0.275 nan 8.300 nan 0.000 0.453 137 K N 0.569 121.014 120.400 0.074 0.000 2.098 137 K HA 0.656 4.976 4.320 -0.001 0.000 0.258 137 K C 0.323 176.949 176.600 0.044 0.000 0.973 137 K CA -1.027 55.299 56.287 0.065 0.000 0.898 137 K CB 1.154 33.669 32.500 0.024 0.000 1.057 137 K HN 0.030 nan 8.250 nan 0.000 0.447 138 L N 3.079 124.346 121.223 0.073 0.000 2.490 138 L HA -0.013 4.326 4.340 -0.001 0.000 0.274 138 L C 1.155 178.035 176.870 0.016 0.000 1.201 138 L CA 0.262 55.148 54.840 0.078 0.000 0.869 138 L CB 0.062 42.205 42.059 0.140 0.000 1.123 138 L HN 0.650 nan 8.230 nan 0.000 0.484 139 I N 1.266 121.827 120.570 -0.014 0.000 2.729 139 I HA 0.075 4.244 4.170 -0.001 0.000 0.256 139 I C 0.869 176.953 176.117 -0.054 0.000 1.115 139 I CA 0.752 62.025 61.300 -0.045 0.000 1.446 139 I CB 0.172 38.127 38.000 -0.076 0.000 1.176 139 I HN 0.555 nan 8.210 nan 0.000 0.446 140 K N 0.730 121.085 120.400 -0.074 0.000 2.551 140 K HA 0.437 4.757 4.320 -0.001 0.000 0.269 140 K C -1.389 175.087 176.600 -0.208 0.000 0.949 140 K CA -0.701 55.481 56.287 -0.175 0.000 0.849 140 K CB 2.357 34.682 32.500 -0.292 0.000 1.411 140 K HN -0.180 nan 8.250 nan 0.000 0.432 141 K N 2.423 122.654 120.400 -0.283 0.000 2.413 141 K HA 0.312 4.631 4.320 -0.001 0.000 0.257 141 K C -1.162 175.219 176.600 -0.365 0.000 0.946 141 K CA -0.819 55.270 56.287 -0.328 0.000 0.823 141 K CB 1.230 33.574 32.500 -0.260 0.000 1.109 141 K HN 0.492 nan 8.250 nan 0.000 0.427 142 H N 1.999 120.992 119.070 -0.129 0.000 2.594 142 H HA 0.087 4.643 4.556 -0.001 0.000 0.304 142 H C -0.273 174.997 175.328 -0.097 0.000 1.068 142 H CA -0.300 55.706 56.048 -0.070 0.000 1.308 142 H CB 0.909 30.661 29.762 -0.017 0.000 1.409 142 H HN 0.457 nan 8.280 nan 0.000 0.460 143 N N 3.866 122.585 118.700 0.031 0.000 2.466 143 N HA 0.016 4.756 4.740 -0.001 0.000 0.263 143 N C -0.473 175.067 175.510 0.050 0.000 1.178 143 N CA -0.189 52.869 53.050 0.014 0.000 0.983 143 N CB 0.519 39.011 38.487 0.008 0.000 1.331 143 N HN 0.251 nan 8.380 nan 0.000 0.500 144 V N 4.239 124.182 119.914 0.049 0.000 2.439 144 V HA 0.141 4.261 4.120 -0.001 0.000 0.271 144 V C 0.409 176.565 176.094 0.104 0.000 1.040 144 V CA 0.172 62.507 62.300 0.059 0.000 1.002 144 V CB 0.366 32.210 31.823 0.035 0.000 1.000 144 V HN 0.424 nan 8.190 nan 0.000 0.477 145 K N 4.300 124.775 120.400 0.124 0.000 2.435 145 K HA 0.591 4.911 4.320 -0.001 0.000 0.251 145 K C -1.634 175.135 176.600 0.282 0.000 0.954 145 K CA -0.956 55.438 56.287 0.178 0.000 0.820 145 K CB 3.083 35.643 32.500 0.100 0.000 1.292 145 K HN 0.589 nan 8.250 nan 0.000 0.436 146 Y N 1.740 122.171 120.300 0.219 0.000 2.354 146 Y HA 0.184 4.734 4.550 -0.001 0.000 0.330 146 Y C -0.732 175.323 175.900 0.257 0.000 1.011 146 Y CA -0.755 57.514 58.100 0.282 0.000 1.099 146 Y CB 1.026 39.798 38.460 0.519 0.000 1.179 146 Y HN 0.739 nan 8.280 nan 0.000 0.442 147 N N 4.254 122.680 118.700 -0.457 0.000 2.716 147 N HA -0.206 4.534 4.740 -0.001 0.000 0.250 147 N C 1.004 176.342 175.510 -0.287 0.000 1.033 147 N CA 1.918 54.738 53.050 -0.384 0.000 0.727 147 N CB -1.206 36.995 38.487 -0.477 0.000 0.950 147 N HN 1.514 nan 8.380 nan 0.000 0.541 148 G N -1.808 106.878 108.800 -0.190 0.000 2.234 148 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 148 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 148 G C -0.113 174.665 174.900 -0.203 0.000 0.987 148 G CA 0.574 45.545 45.100 -0.214 0.000 0.625 148 G HN 0.696 nan 8.290 nan 0.000 0.532 149 H N 0.861 119.965 119.070 0.057 0.000 2.548 149 H HA 0.417 4.972 4.556 -0.001 0.000 0.331 149 H C 0.931 176.338 175.328 0.132 0.000 1.093 149 H CA -0.466 55.640 56.048 0.096 0.000 1.367 149 H CB 0.666 30.506 29.762 0.131 0.000 1.455 149 H HN 0.261 nan 8.280 nan 0.000 0.519 150 R N 1.458 122.088 120.500 0.216 0.000 2.484 150 R HA 0.077 4.417 4.340 -0.001 0.000 0.293 150 R C -0.230 176.201 176.300 0.218 0.000 1.023 150 R CA -0.189 56.014 56.100 0.171 0.000 1.037 150 R CB 0.374 30.745 30.300 0.118 0.000 0.951 150 R HN 0.300 nan 8.270 nan 0.000 0.418 151 V N 6.908 126.958 119.914 0.227 0.000 2.313 151 V HA 0.108 4.228 4.120 -0.001 0.000 0.252 151 V C 0.748 176.953 176.094 0.184 0.000 1.112 151 V CA -0.146 62.313 62.300 0.267 0.000 0.984 151 V CB -0.805 31.210 31.823 0.320 0.000 1.157 151 V HN 0.580 nan 8.190 nan 0.000 0.493 152 I N 1.699 122.367 120.570 0.163 0.000 3.244 152 I HA 0.557 4.727 4.170 -0.001 0.000 0.314 152 I C 1.116 177.330 176.117 0.161 0.000 1.043 152 I CA -0.864 60.505 61.300 0.114 0.000 1.099 152 I CB 0.262 38.320 38.000 0.096 0.000 1.449 152 I HN 0.468 nan 8.210 nan 0.000 0.625 153 R N 0.043 120.603 120.500 0.101 0.000 3.875 153 R HA -0.117 4.223 4.340 -0.001 0.000 0.321 153 R C -0.696 175.838 176.300 0.390 0.000 1.196 153 R CA 0.325 56.607 56.100 0.304 0.000 0.868 153 R CB -2.093 28.534 30.300 0.544 0.000 1.333 153 R HN 0.563 nan 8.270 nan 0.000 0.522 154 L N 0.873 122.214 121.223 0.197 0.000 2.628 154 L HA -0.066 4.273 4.340 -0.001 0.000 0.274 154 L C 1.290 178.385 176.870 0.375 0.000 1.209 154 L CA 0.500 55.478 54.840 0.230 0.000 0.930 154 L CB 0.030 42.172 42.059 0.138 0.000 1.183 154 L HN 0.229 nan 8.230 nan 0.000 0.492 155 N N 1.518 120.464 118.700 0.410 0.000 2.426 155 N HA 0.116 4.856 4.740 -0.001 0.000 0.171 155 N C -0.262 175.419 175.510 0.285 0.000 1.643 155 N CA -0.434 52.902 53.050 0.476 0.000 1.131 155 N CB 0.427 39.151 38.487 0.394 0.000 1.641 155 N HN 0.455 nan 8.380 nan 0.000 0.302 156 E N 1.176 121.484 120.200 0.179 0.000 2.414 156 E HA 0.100 4.449 4.350 -0.001 0.000 0.263 156 E C -0.624 176.077 176.600 0.167 0.000 1.000 156 E CA 0.284 56.770 56.400 0.143 0.000 0.914 156 E CB 0.276 30.022 29.700 0.076 0.000 0.948 156 E HN 0.322 nan 8.360 nan 0.000 0.444 157 L N 2.729 124.055 121.223 0.172 0.000 2.319 157 L HA 0.499 4.839 4.340 -0.001 0.000 0.267 157 L C -0.284 176.679 176.870 0.154 0.000 1.011 157 L CA -0.829 54.113 54.840 0.169 0.000 0.818 157 L CB 1.839 44.011 42.059 0.188 0.000 1.316 157 L HN 0.433 nan 8.230 nan 0.000 0.432 158 E N 0.517 120.787 120.200 0.117 0.000 2.311 158 E HA 0.233 4.583 4.350 -0.001 0.000 0.281 158 E C -1.803 174.755 176.600 -0.069 0.000 0.905 158 E CA -0.559 55.878 56.400 0.061 0.000 0.778 158 E CB 1.424 31.137 29.700 0.021 0.000 1.240 158 E HN 0.317 nan 8.360 nan 0.000 0.410 159 Y N 5.584 125.798 120.300 -0.144 0.000 2.393 159 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 159 Y C -0.675 174.975 175.900 -0.415 0.000 1.029 159 Y CA -0.192 57.747 58.100 -0.268 0.000 1.239 159 Y CB 0.427 38.823 38.460 -0.107 0.000 1.170 159 Y HN 0.505 nan 8.280 nan 0.000 0.515 160 I N 6.582 126.418 120.570 -1.225 0.000 2.503 160 I HA 0.160 4.329 4.170 -0.001 0.000 0.282 160 I C -0.651 174.683 176.117 -1.305 0.000 1.059 160 I CA -0.978 59.380 61.300 -1.570 0.000 1.081 160 I CB 1.291 37.951 38.000 -2.234 0.000 1.210 160 I HN 0.695 nan 8.210 nan 0.000 0.450 161 N N 5.034 123.146 118.700 -0.979 0.000 2.714 161 N HA -0.190 4.549 4.740 -0.001 0.000 0.253 161 N C 0.950 176.133 175.510 -0.546 0.000 1.024 161 N CA 1.420 54.130 53.050 -0.566 0.000 0.726 161 N CB -0.813 37.391 38.487 -0.473 0.000 0.908 161 N HN 1.189 nan 8.380 nan 0.000 0.542 162 G N -1.171 107.169 108.800 -0.767 0.000 2.184 162 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 162 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 162 G C -0.152 174.508 174.900 -0.401 0.000 0.975 162 G CA 0.820 45.715 45.100 -0.343 0.000 0.642 162 G HN 0.606 nan 8.290 nan 0.000 0.536 163 E N -0.824 118.973 120.200 -0.671 0.000 2.244 163 E HA 0.615 4.964 4.350 -0.001 0.000 0.266 163 E C -0.648 175.668 176.600 -0.473 0.000 0.914 163 E CA -1.020 55.142 56.400 -0.396 0.000 0.794 163 E CB 2.784 32.404 29.700 -0.133 0.000 1.210 163 E HN 0.067 nan 8.360 nan 0.000 0.414 164 V N 2.309 122.066 119.914 -0.263 0.000 2.370 164 V HA 0.235 4.354 4.120 -0.001 0.000 0.283 164 V C -0.989 175.161 176.094 0.093 0.000 1.023 164 V CA -0.728 61.458 62.300 -0.190 0.000 0.857 164 V CB 0.421 32.059 31.823 -0.308 0.000 0.985 164 V HN 0.563 nan 8.190 nan 0.000 0.443 165 W N 3.081 124.237 121.300 -0.241 0.000 2.417 165 W HA 0.766 5.425 4.660 -0.001 0.000 0.317 165 W C 0.149 176.608 176.519 -0.100 0.000 1.121 165 W CA -1.216 56.010 57.345 -0.199 0.000 1.208 165 W CB 1.538 30.879 29.460 -0.199 0.000 1.253 165 W HN 0.595 nan 8.180 nan 0.000 0.533 166 A N 3.547 126.437 122.820 0.116 0.000 2.359 166 A HA 0.535 4.854 4.320 -0.001 0.000 0.303 166 A C -0.464 177.198 177.584 0.130 0.000 1.066 166 A CA -0.897 51.215 52.037 0.125 0.000 0.730 166 A CB 0.491 19.548 19.000 0.095 0.000 1.211 166 A HN 0.684 nan 8.150 nan 0.000 0.439 167 N N 0.925 119.723 118.700 0.164 0.000 2.407 167 N HA 0.244 4.984 4.740 -0.001 0.000 0.250 167 N C -0.400 175.257 175.510 0.245 0.000 1.236 167 N CA 0.395 53.550 53.050 0.175 0.000 0.879 167 N CB 0.456 39.033 38.487 0.149 0.000 1.088 167 N HN 0.469 nan 8.380 nan 0.000 0.450 168 I N 2.375 123.105 120.570 0.267 0.000 2.307 168 I HA 0.092 4.262 4.170 -0.001 0.000 0.289 168 I C -0.144 176.184 176.117 0.353 0.000 1.021 168 I CA -0.866 60.630 61.300 0.328 0.000 1.224 168 I CB -0.122 38.069 38.000 0.318 0.000 1.376 168 I HN 0.580 nan 8.210 nan 0.000 0.470 169 W N 7.717 129.153 121.300 0.227 0.000 2.343 169 W HA 0.012 4.673 4.660 0.001 0.000 0.337 169 W C 0.997 177.582 176.519 0.109 0.000 1.320 169 W CA 0.784 58.215 57.345 0.143 0.000 1.290 169 W CB 0.381 29.963 29.460 0.205 0.000 1.206 169 W HN 0.644 nan 8.180 nan 0.000 0.565 170 Q N 0.729 120.296 119.800 -0.388 0.000 2.360 170 Q HA -0.210 4.130 4.340 -0.001 0.000 0.192 170 Q C 0.305 176.211 176.000 -0.156 0.000 0.615 170 Q CA 1.687 57.219 55.803 -0.451 0.000 1.355 170 Q CB -2.350 26.036 28.738 -0.587 0.000 1.324 170 Q HN 0.741 nan 8.270 nan 0.000 0.885 171 T N -3.482 111.054 114.554 -0.030 0.000 2.910 171 T HA 0.577 4.927 4.350 -0.001 0.000 0.287 171 T C 0.222 174.957 174.700 0.060 0.000 1.050 171 T CA -0.639 61.467 62.100 0.010 0.000 1.011 171 T CB 1.674 70.558 68.868 0.027 0.000 1.195 171 T HN -0.116 nan 8.240 nan 0.000 0.540 172 D N 0.575 121.018 120.400 0.072 0.000 2.587 172 D HA 0.281 4.921 4.640 -0.001 0.000 0.233 172 D C -0.299 176.064 176.300 0.105 0.000 1.213 172 D CA -0.087 53.977 54.000 0.106 0.000 0.827 172 D CB -0.381 40.484 40.800 0.108 0.000 1.006 172 D HN 0.456 nan 8.370 nan 0.000 0.490 173 c N 0.599 119.270 118.600 0.119 0.000 2.435 173 c HA 0.604 5.174 4.570 -0.001 0.000 0.333 173 c C 0.425 174.643 174.090 0.213 0.000 1.202 173 c CA -0.789 55.647 56.329 0.178 0.000 1.830 173 c CB 1.370 43.988 42.510 0.181 0.000 2.326 173 c HN 0.176 nan 8.230 nan 0.000 0.507 174 I N 2.238 122.917 120.570 0.181 0.000 2.436 174 I HA 0.504 4.673 4.170 -0.001 0.000 0.289 174 I C 0.283 176.336 176.117 -0.107 0.000 1.010 174 I CA -0.143 61.188 61.300 0.052 0.000 1.098 174 I CB 1.471 39.447 38.000 -0.041 0.000 1.266 174 I HN 0.777 nan 8.210 nan 0.000 0.434 175 A N 6.936 129.593 122.820 -0.271 0.000 2.328 175 A HA 0.595 4.915 4.320 -0.001 0.000 0.284 175 A C -0.149 177.041 177.584 -0.657 0.000 1.160 175 A CA -0.471 51.056 52.037 -0.851 0.000 0.818 175 A CB 0.332 18.830 19.000 -0.837 0.000 1.087 175 A HN 0.726 nan 8.150 nan 0.000 0.504 176 R N 1.903 121.923 120.500 -0.800 0.000 2.229 176 R HA 0.525 4.865 4.340 -0.001 0.000 0.328 176 R C -1.147 174.900 176.300 -0.423 0.000 1.009 176 R CA 0.016 55.708 56.100 -0.679 0.000 0.864 176 R CB 0.949 30.777 30.300 -0.786 0.000 1.085 176 R HN 0.676 nan 8.270 nan 0.000 0.453 177 I N 1.221 121.639 120.570 -0.254 0.000 2.465 177 I HA 0.130 4.300 4.170 -0.001 0.000 0.291 177 I C 0.352 176.345 176.117 -0.206 0.000 1.014 177 I CA -0.666 60.496 61.300 -0.229 0.000 1.093 177 I CB 2.144 40.027 38.000 -0.196 0.000 1.267 177 I HN 0.498 nan 8.210 nan 0.000 0.431 178 S N 4.274 119.858 115.700 -0.194 0.000 2.525 178 S HA 0.172 4.642 4.470 -0.001 0.000 0.285 178 S C 1.226 175.660 174.600 -0.278 0.000 1.283 178 S CA -0.007 58.082 58.200 -0.184 0.000 1.072 178 S CB 0.934 64.058 63.200 -0.126 0.000 0.867 178 S HN 0.748 nan 8.310 nan 0.000 0.492 179 A N 5.020 127.710 122.820 -0.217 0.000 2.209 179 A HA 0.040 4.360 4.320 -0.001 0.000 0.212 179 A C 2.044 179.580 177.584 -0.081 0.000 1.158 179 A CA 0.914 52.849 52.037 -0.170 0.000 0.742 179 A CB -0.284 18.754 19.000 0.064 0.000 0.790 179 A HN 0.892 nan 8.150 nan 0.000 0.472 180 K N 0.269 120.625 120.400 -0.074 0.000 2.029 180 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 180 K C 0.340 177.016 176.600 0.128 0.000 1.042 180 K CA 1.693 58.010 56.287 0.050 0.000 0.949 180 K CB 0.022 32.538 32.500 0.028 0.000 0.740 180 K HN 0.503 nan 8.250 nan 0.000 0.442 181 D N -2.509 117.905 120.400 0.024 0.000 2.539 181 D HA 0.169 4.809 4.640 -0.001 0.000 0.232 181 D C 0.726 177.108 176.300 0.137 0.000 1.256 181 D CA 0.408 54.507 54.000 0.165 0.000 0.810 181 D CB 0.637 41.491 40.800 0.090 0.000 1.090 181 D HN 0.424 nan 8.370 nan 0.000 0.519 182 G N 0.214 108.907 108.800 -0.179 0.000 2.155 182 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.257 182 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.257 182 G C 0.483 175.346 174.900 -0.061 0.000 0.983 182 G CA 0.457 45.477 45.100 -0.133 0.000 0.676 182 G HN 0.434 nan 8.290 nan 0.000 0.528 183 T N 1.590 116.112 114.554 -0.054 0.000 2.934 183 T HA 0.269 4.619 4.350 -0.001 0.000 0.306 183 T C 0.694 175.346 174.700 -0.081 0.000 1.042 183 T CA -0.079 62.000 62.100 -0.035 0.000 1.145 183 T CB 0.792 69.645 68.868 -0.026 0.000 0.982 183 T HN 0.225 nan 8.240 nan 0.000 0.544 184 L N 5.774 126.966 121.223 -0.051 0.000 2.433 184 L HA 0.164 4.503 4.340 -0.001 0.000 0.284 184 L C 0.981 177.772 176.870 -0.131 0.000 1.120 184 L CA 0.441 55.190 54.840 -0.151 0.000 0.879 184 L CB -0.450 41.593 42.059 -0.026 0.000 1.232 184 L HN 0.772 nan 8.230 nan 0.000 0.454 185 L N 4.031 125.134 121.223 -0.200 0.000 2.341 185 L HA 0.208 4.548 4.340 -0.001 0.000 0.214 185 L C 1.003 177.808 176.870 -0.107 0.000 1.115 185 L CA 0.394 55.158 54.840 -0.126 0.000 0.820 185 L CB -0.029 41.948 42.059 -0.135 0.000 0.944 185 L HN 0.751 nan 8.230 nan 0.000 0.452 186 G N -1.878 106.770 108.800 -0.253 0.000 2.556 186 G HA2 0.312 4.271 3.960 -0.001 0.000 0.294 186 G HA3 0.312 4.271 3.960 -0.001 0.000 0.294 186 G C -2.452 172.201 174.900 -0.412 0.000 1.516 186 G CA -0.714 44.314 45.100 -0.120 0.000 0.824 186 G HN -0.068 nan 8.290 nan 0.000 0.535 187 W N 0.682 121.939 121.300 -0.071 0.000 2.529 187 W HA 0.693 5.353 4.660 -0.001 0.000 0.321 187 W C 0.108 176.598 176.519 -0.048 0.000 1.047 187 W CA -0.766 56.494 57.345 -0.141 0.000 1.216 187 W CB 1.946 31.285 29.460 -0.201 0.000 1.357 187 W HN 0.281 nan 8.180 nan 0.000 0.489 188 I N 4.933 125.580 120.570 0.128 0.000 2.354 188 I HA 0.317 4.487 4.170 -0.001 0.000 0.292 188 I C -0.370 175.819 176.117 0.121 0.000 0.989 188 I CA -0.845 60.489 61.300 0.057 0.000 1.188 188 I CB 0.731 38.607 38.000 -0.207 0.000 1.342 188 I HN 0.096 nan 8.210 nan 0.000 0.457 189 L N 7.326 128.614 121.223 0.108 0.000 2.282 189 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 189 L C -0.278 176.634 176.870 0.071 0.000 1.033 189 L CA -0.499 54.395 54.840 0.090 0.000 0.807 189 L CB 1.314 43.416 42.059 0.073 0.000 1.209 189 L HN 0.577 nan 8.230 nan 0.000 0.423 190 L N 4.771 126.038 121.223 0.075 0.000 3.288 190 L HA 0.244 4.583 4.340 -0.001 0.000 0.293 190 L C -1.507 175.403 176.870 0.066 0.000 1.294 190 L CA -0.504 54.376 54.840 0.068 0.000 1.006 190 L CB 0.243 42.358 42.059 0.094 0.000 1.407 190 L HN 0.348 nan 8.230 nan 0.000 0.592 191 P HA -0.129 nan 4.420 nan 0.000 0.222 191 P C 0.866 178.169 177.300 0.005 0.000 1.147 191 P CA 1.223 64.350 63.100 0.045 0.000 0.790 191 P CB 0.057 31.774 31.700 0.030 0.000 0.780 192 N N 0.724 119.409 118.700 -0.025 0.000 2.309 192 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 192 N C 1.833 177.250 175.510 -0.155 0.000 1.018 192 N CA 0.952 53.960 53.050 -0.071 0.000 0.876 192 N CB -1.375 37.072 38.487 -0.067 0.000 0.972 192 N HN 0.251 nan 8.380 nan 0.000 0.434 193 L N 0.299 121.411 121.223 -0.185 0.000 2.023 193 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 193 L C 2.969 179.597 176.870 -0.404 0.000 1.073 193 L CA 1.096 55.682 54.840 -0.423 0.000 0.745 193 L CB -0.458 41.435 42.059 -0.276 0.000 0.900 193 L HN 0.137 nan 8.230 nan 0.000 0.435 194 R N 0.859 121.218 120.500 -0.234 0.000 2.092 194 R HA -0.210 4.129 4.340 -0.001 0.000 0.231 194 R C 2.365 178.525 176.300 -0.234 0.000 1.119 194 R CA 1.678 57.540 56.100 -0.397 0.000 0.970 194 R CB -0.020 30.302 30.300 0.036 0.000 0.864 194 R HN 0.162 nan 8.270 nan 0.000 0.440 195 K N 0.817 121.145 120.400 -0.119 0.000 2.032 195 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 195 K C 1.757 178.311 176.600 -0.076 0.000 1.048 195 K CA 1.827 58.070 56.287 -0.073 0.000 0.927 195 K CB 0.065 32.539 32.500 -0.044 0.000 0.712 195 K HN 0.063 nan 8.250 nan 0.000 0.441 196 K N 0.299 120.642 120.400 -0.094 0.000 2.148 196 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 196 K C 2.112 178.715 176.600 0.005 0.000 1.050 196 K CA 1.180 57.441 56.287 -0.044 0.000 0.942 196 K CB -0.076 32.396 32.500 -0.046 0.000 0.724 196 K HN 0.161 nan 8.250 nan 0.000 0.446 197 L N 0.738 121.930 121.223 -0.053 0.000 2.046 197 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 197 L C 2.300 179.241 176.870 0.119 0.000 1.077 197 L CA 1.227 56.096 54.840 0.047 0.000 0.747 197 L CB -0.349 41.528 42.059 -0.302 0.000 0.896 197 L HN 0.164 nan 8.230 nan 0.000 0.432 198 I N -0.284 120.275 120.570 -0.019 0.000 2.286 198 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 198 I C 1.976 178.086 176.117 -0.011 0.000 1.115 198 I CA 1.105 62.403 61.300 -0.004 0.000 1.392 198 I CB -0.331 37.651 38.000 -0.030 0.000 1.065 198 I HN 0.250 nan 8.210 nan 0.000 0.418 199 D N 0.742 121.135 120.400 -0.011 0.000 2.218 199 D HA -0.173 4.467 4.640 -0.001 0.000 0.204 199 D C 1.891 178.175 176.300 -0.027 0.000 0.976 199 D CA 1.098 55.087 54.000 -0.018 0.000 0.853 199 D CB -0.144 40.648 40.800 -0.012 0.000 0.939 199 D HN 0.424 nan 8.370 nan 0.000 0.481 200 E N -0.814 119.385 120.200 -0.000 0.000 2.481 200 E HA 0.162 4.512 4.350 -0.001 0.000 0.195 200 E C 1.161 177.594 176.600 -0.277 0.000 1.047 200 E CA 0.421 56.790 56.400 -0.050 0.000 0.867 200 E CB 0.386 30.162 29.700 0.127 0.000 0.858 200 E HN 0.302 nan 8.360 nan 0.000 0.513 201 G N 0.774 109.429 108.800 -0.243 0.000 2.184 201 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.206 201 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.206 201 G C -0.005 174.677 174.900 -0.364 0.000 0.995 201 G CA -0.566 44.346 45.100 -0.314 0.000 0.651 201 G HN 0.171 nan 8.290 nan 0.000 0.511 202 F N 2.130 122.046 119.950 -0.056 0.000 2.626 202 F HA 0.473 5.000 4.527 -0.000 0.000 0.353 202 F C 1.806 177.561 175.800 -0.074 0.000 1.230 202 F CA -0.307 57.652 58.000 -0.069 0.000 1.298 202 F CB 0.311 39.247 39.000 -0.107 0.000 1.670 202 F HN 0.034 nan 8.300 nan 0.000 0.633 203 R N 0.524 121.059 120.500 0.059 0.000 2.193 203 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 203 R C 1.144 177.475 176.300 0.052 0.000 1.055 203 R CA 1.164 57.284 56.100 0.033 0.000 0.995 203 R CB 0.003 30.306 30.300 0.005 0.000 0.893 203 R HN 0.431 nan 8.270 nan 0.000 0.459 204 D N 0.787 121.233 120.400 0.076 0.000 2.424 204 D HA -0.007 4.633 4.640 -0.001 0.000 0.220 204 D C 0.621 176.990 176.300 0.115 0.000 1.150 204 D CA -0.368 53.683 54.000 0.086 0.000 0.831 204 D CB -0.399 40.450 40.800 0.082 0.000 0.981 204 D HN 0.248 nan 8.370 nan 0.000 0.500 205 I N -2.309 118.326 120.570 0.108 0.000 2.948 205 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 205 I C 0.439 176.700 176.117 0.239 0.000 1.226 205 I CA -0.216 61.179 61.300 0.158 0.000 1.413 205 I CB 0.760 38.750 38.000 -0.016 0.000 1.352 205 I HN -0.193 nan 8.210 nan 0.000 0.597 206 D N 3.068 123.666 120.400 0.330 0.000 2.399 206 D HA 0.332 4.972 4.640 -0.001 0.000 0.288 206 D C -0.371 176.143 176.300 0.356 0.000 1.197 206 D CA -0.207 53.950 54.000 0.261 0.000 1.081 206 D CB 1.614 42.522 40.800 0.179 0.000 1.139 206 D HN 0.514 nan 8.370 nan 0.000 0.554 207 V N -0.206 119.782 119.914 0.123 0.000 2.997 207 V HA 0.345 4.465 4.120 -0.001 0.000 0.311 207 V C 0.344 176.383 176.094 -0.092 0.000 1.066 207 V CA -0.976 61.395 62.300 0.118 0.000 1.039 207 V CB 1.040 32.854 31.823 -0.015 0.000 1.081 207 V HN 0.400 nan 8.190 nan 0.000 0.467 208 L N 3.258 124.462 121.223 -0.031 0.000 2.578 208 L HA 0.362 4.702 4.340 -0.001 0.000 0.279 208 L C -0.184 176.493 176.870 -0.322 0.000 1.227 208 L CA 1.243 55.833 54.840 -0.418 0.000 0.900 208 L CB -0.634 41.403 42.059 -0.036 0.000 1.144 208 L HN 1.104 nan 8.230 nan 0.000 0.496 209 N N 2.954 121.365 118.700 -0.482 0.000 2.827 209 N HA 0.608 5.348 4.740 -0.001 0.000 0.248 209 N C -1.077 174.272 175.510 -0.268 0.000 1.074 209 N CA 0.282 53.181 53.050 -0.252 0.000 1.042 209 N CB 1.483 39.838 38.487 -0.220 0.000 1.684 209 N HN 0.968 nan 8.380 nan 0.000 0.542 210 G N 1.977 110.712 108.800 -0.109 0.000 3.400 210 G HA2 0.124 4.083 3.960 -0.001 0.000 0.679 210 G HA3 0.124 4.083 3.960 -0.001 0.000 0.679 210 G C -1.477 173.435 174.900 0.019 0.000 1.239 210 G CA -0.662 44.402 45.100 -0.061 0.000 1.049 210 G HN 0.549 nan 8.290 nan 0.000 0.539 211 I N 1.580 122.211 120.570 0.101 0.000 2.499 211 I HA 0.756 4.926 4.170 -0.001 0.000 0.288 211 I C 0.325 176.557 176.117 0.191 0.000 1.048 211 I CA -0.840 60.560 61.300 0.167 0.000 1.062 211 I CB 2.204 40.322 38.000 0.197 0.000 1.238 211 I HN 1.014 nan 8.210 nan 0.000 0.426 212 A N 6.520 129.497 122.820 0.262 0.000 2.414 212 A HA 0.654 4.973 4.320 -0.001 0.000 0.306 212 A C -1.843 175.958 177.584 0.362 0.000 1.054 212 A CA -0.498 51.739 52.037 0.333 0.000 0.724 212 A CB 1.867 21.098 19.000 0.385 0.000 1.267 212 A HN 0.855 nan 8.150 nan 0.000 0.418 213 W N 3.204 124.536 121.300 0.052 0.000 2.656 213 W HA 0.509 5.168 4.660 -0.001 0.000 0.327 213 W C -1.810 174.646 176.519 -0.106 0.000 1.041 213 W CA -0.415 56.839 57.345 -0.152 0.000 1.229 213 W CB 1.775 31.070 29.460 -0.274 0.000 1.397 213 W HN 0.737 nan 8.180 nan 0.000 0.479 214 D N 4.728 124.488 120.400 -1.067 0.000 2.472 214 D HA 0.061 4.700 4.640 -0.001 0.000 0.234 214 D C 0.825 176.193 176.300 -1.554 0.000 1.088 214 D CA -0.022 53.202 54.000 -1.293 0.000 0.882 214 D CB 1.547 41.398 40.800 -1.582 0.000 1.037 214 D HN 0.599 nan 8.370 nan 0.000 0.520 215 Q N 2.785 121.860 119.800 -1.210 0.000 2.084 215 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 215 Q C 1.171 176.870 176.000 -0.500 0.000 0.978 215 Q CA 1.302 56.569 55.803 -0.894 0.000 0.844 215 Q CB 0.323 28.969 28.738 -0.153 0.000 0.898 215 Q HN 0.587 nan 8.270 nan 0.000 0.426 216 E N -0.012 119.988 120.200 -0.334 0.000 2.070 216 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 216 E C 1.239 177.705 176.600 -0.223 0.000 1.004 216 E CA 1.106 57.396 56.400 -0.184 0.000 0.805 216 E CB 0.029 29.678 29.700 -0.085 0.000 0.744 216 E HN 0.415 nan 8.360 nan 0.000 0.451 217 N N 0.011 118.503 118.700 -0.346 0.000 2.205 217 N HA 0.000 4.740 4.740 -0.001 0.000 0.201 217 N C -0.688 174.602 175.510 -0.366 0.000 1.128 217 N CA 0.143 53.024 53.050 -0.282 0.000 0.867 217 N CB 0.807 39.158 38.487 -0.227 0.000 0.996 217 N HN -0.056 nan 8.380 nan 0.000 0.503 218 K N 1.008 121.041 120.400 -0.612 0.000 3.419 218 K HA -0.203 4.117 4.320 -0.001 0.000 0.272 218 K C -0.517 175.745 176.600 -0.563 0.000 0.973 218 K CA 0.622 56.498 56.287 -0.685 0.000 0.749 218 K CB -1.766 30.680 32.500 -0.090 0.000 1.403 218 K HN 0.442 nan 8.250 nan 0.000 0.456 219 R N 0.233 120.191 120.500 -0.903 0.000 2.599 219 R HA 0.585 4.925 4.340 -0.001 0.000 0.295 219 R C 0.298 176.152 176.300 -0.743 0.000 0.963 219 R CA -0.896 54.769 56.100 -0.725 0.000 0.883 219 R CB 1.310 31.083 30.300 -0.877 0.000 1.171 219 R HN 0.116 nan 8.270 nan 0.000 0.450 220 I N 3.391 123.682 120.570 -0.466 0.000 2.354 220 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 220 I C -0.836 175.017 176.117 -0.440 0.000 0.989 220 I CA -0.501 60.680 61.300 -0.199 0.000 1.188 220 I CB 0.896 38.937 38.000 0.069 0.000 1.342 220 I HN 0.325 nan 8.210 nan 0.000 0.457 221 F N 5.882 125.919 119.950 0.144 0.000 2.508 221 F HA 0.709 5.235 4.527 -0.001 0.000 0.325 221 F C 0.026 175.926 175.800 0.166 0.000 1.090 221 F CA -0.922 57.174 58.000 0.160 0.000 0.945 221 F CB 1.971 41.024 39.000 0.088 0.000 1.156 221 F HN 0.123 nan 8.300 nan 0.000 0.463 222 V N -0.946 119.211 119.914 0.405 0.000 3.007 222 V HA 0.945 5.064 4.120 -0.001 0.000 0.311 222 V C -0.681 175.544 176.094 0.217 0.000 1.120 222 V CA -0.405 62.047 62.300 0.253 0.000 0.980 222 V CB 1.411 33.375 31.823 0.234 0.000 1.033 222 V HN 0.886 nan 8.190 nan 0.000 0.429 223 T N 0.626 115.134 114.554 -0.077 0.000 2.606 223 T HA 0.912 5.262 4.350 -0.001 0.000 0.289 223 T C -0.290 173.816 174.700 -0.989 0.000 1.113 223 T CA 0.112 62.041 62.100 -0.284 0.000 1.106 223 T CB 1.397 69.996 68.868 -0.449 0.000 1.611 223 T HN 2.013 nan 8.240 nan 0.000 0.471 224 G N 0.483 108.434 108.800 -1.414 0.000 2.649 224 G HA2 0.577 4.537 3.960 -0.001 0.000 0.290 224 G HA3 0.577 4.537 3.960 -0.001 0.000 0.290 224 G C -1.850 172.390 174.900 -1.100 0.000 1.426 224 G CA -0.804 43.082 45.100 -2.024 0.000 0.794 224 G HN 0.730 nan 8.290 nan 0.000 0.483 225 K N 0.737 120.700 120.400 -0.729 0.000 2.297 225 K HA 0.452 4.771 4.320 -0.001 0.000 0.286 225 K C 0.456 177.068 176.600 0.019 0.000 1.053 225 K CA -0.280 55.735 56.287 -0.455 0.000 0.940 225 K CB 0.905 32.769 32.500 -1.060 0.000 1.019 225 K HN 0.514 nan 8.250 nan 0.000 0.475 226 L N 0.103 121.425 121.223 0.166 0.000 4.696 226 L HA -0.213 4.127 4.340 -0.001 0.000 0.425 226 L C -0.434 176.621 176.870 0.310 0.000 1.115 226 L CA 0.306 55.268 54.840 0.204 0.000 0.996 226 L CB -1.483 40.686 42.059 0.183 0.000 2.077 226 L HN 0.679 nan 8.230 nan 0.000 0.792 227 W N 2.321 123.645 121.300 0.040 0.000 2.216 227 W HA 0.275 4.935 4.660 0.000 0.000 0.326 227 W C -0.962 175.541 176.519 -0.028 0.000 1.319 227 W CA -1.660 55.668 57.345 -0.029 0.000 1.213 227 W CB -0.213 29.229 29.460 -0.031 0.000 1.171 227 W HN -0.136 nan 8.180 nan 0.000 0.557 228 P HA -0.022 nan 4.420 nan 0.000 0.249 228 P C -0.352 176.831 177.300 -0.194 0.000 1.229 228 P CA 0.891 63.804 63.100 -0.312 0.000 0.788 228 P CB 0.662 31.772 31.700 -0.985 0.000 1.072 229 K N -0.103 120.211 120.400 -0.144 0.000 2.469 229 K HA 0.550 4.870 4.320 -0.001 0.000 0.254 229 K C -1.072 175.379 176.600 -0.248 0.000 0.939 229 K CA -0.961 55.146 56.287 -0.300 0.000 0.812 229 K CB 2.662 34.729 32.500 -0.723 0.000 1.301 229 K HN -0.097 nan 8.250 nan 0.000 0.433 230 L N 2.394 123.486 121.223 -0.218 0.000 2.329 230 L HA 0.597 4.937 4.340 -0.001 0.000 0.279 230 L C -1.597 175.222 176.870 -0.085 0.000 1.014 230 L CA -0.595 54.197 54.840 -0.080 0.000 0.814 230 L CB 0.677 42.758 42.059 0.035 0.000 1.257 230 L HN 0.467 nan 8.230 nan 0.000 0.424 231 F N 2.607 122.791 119.950 0.389 0.000 2.469 231 F HA 0.412 4.939 4.527 -0.001 0.000 0.332 231 F C 0.138 176.235 175.800 0.494 0.000 1.103 231 F CA -0.536 57.692 58.000 0.381 0.000 0.979 231 F CB 1.706 40.875 39.000 0.282 0.000 1.137 231 F HN 0.449 nan 8.300 nan 0.000 0.463 232 E N 4.926 125.543 120.200 0.696 0.000 2.200 232 E HA 0.531 4.880 4.350 -0.001 0.000 0.283 232 E C -0.970 175.793 176.600 0.273 0.000 1.015 232 E CA -0.431 56.230 56.400 0.435 0.000 0.819 232 E CB 0.863 30.852 29.700 0.482 0.000 1.081 232 E HN 0.658 nan 8.360 nan 0.000 0.397 233 I N 0.736 121.399 120.570 0.155 0.000 2.957 233 I HA 0.589 4.758 4.170 -0.001 0.000 0.310 233 I C -0.857 175.308 176.117 0.081 0.000 1.063 233 I CA -1.190 60.198 61.300 0.147 0.000 1.033 233 I CB 1.937 40.036 38.000 0.165 0.000 1.230 233 I HN 0.309 nan 8.210 nan 0.000 0.447 234 K N 3.260 123.706 120.400 0.076 0.000 2.345 234 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 234 K C -1.557 175.010 176.600 -0.055 0.000 0.934 234 K CA -0.700 55.578 56.287 -0.015 0.000 0.801 234 K CB 1.756 34.223 32.500 -0.055 0.000 1.137 234 K HN 0.574 nan 8.250 nan 0.000 0.424 235 L N 4.022 125.180 121.223 -0.108 0.000 2.417 235 L HA 0.245 4.584 4.340 -0.001 0.000 0.268 235 L C -0.121 176.606 176.870 -0.238 0.000 1.158 235 L CA 0.319 55.109 54.840 -0.084 0.000 0.819 235 L CB 0.690 42.638 42.059 -0.186 0.000 1.112 235 L HN 0.592 nan 8.230 nan 0.000 0.458 236 H N 3.225 122.392 119.070 0.162 0.000 2.658 236 H HA 0.253 4.809 4.556 -0.001 0.000 0.337 236 H C -0.780 174.628 175.328 0.133 0.000 1.009 236 H CA -1.084 55.042 56.048 0.130 0.000 1.231 236 H CB 1.998 31.792 29.762 0.053 0.000 1.508 236 H HN 0.368 nan 8.280 nan 0.000 0.517 237 L N 4.114 125.449 121.223 0.185 0.000 2.559 237 L HA -0.020 4.319 4.340 -0.001 0.000 0.274 237 L C -0.238 176.523 176.870 -0.182 0.000 1.205 237 L CA 0.076 54.811 54.840 -0.175 0.000 0.907 237 L CB 0.312 42.278 42.059 -0.154 0.000 1.153 237 L HN 0.336 nan 8.230 nan 0.000 0.490 238 V N 7.761 127.477 119.914 -0.331 0.000 2.446 238 V HA 0.110 4.229 4.120 -0.001 0.000 0.276 238 V C 1.368 177.243 176.094 -0.365 0.000 1.030 238 V CA 0.108 62.169 62.300 -0.397 0.000 1.033 238 V CB 0.270 31.772 31.823 -0.535 0.000 0.993 238 V HN 0.832 nan 8.190 nan 0.000 0.477 239 R N 2.227 122.564 120.500 -0.272 0.000 2.140 239 R HA 0.063 4.403 4.340 -0.001 0.000 0.213 239 R C 0.697 176.913 176.300 -0.140 0.000 1.059 239 R CA 0.291 56.295 56.100 -0.159 0.000 1.000 239 R CB -0.114 30.146 30.300 -0.068 0.000 0.910 239 R HN 0.963 nan 8.270 nan 0.000 0.455 240 H N 0.479 119.499 119.070 -0.082 0.000 2.679 240 H HA 0.118 4.673 4.556 -0.001 0.000 0.369 240 H C -0.031 175.242 175.328 -0.092 0.000 1.178 240 H CA -0.985 55.015 56.048 -0.081 0.000 1.419 240 H CB 0.411 30.122 29.762 -0.084 0.000 1.458 240 H HN -0.123 nan 8.280 nan 0.000 0.605 241 R N 2.155 122.743 120.500 0.147 0.000 2.446 241 R HA 0.118 4.457 4.340 -0.001 0.000 0.314 241 R C -0.926 175.434 176.300 0.101 0.000 1.003 241 R CA -0.228 55.915 56.100 0.070 0.000 1.018 241 R CB -0.310 30.016 30.300 0.042 0.000 0.945 241 R HN 0.628 nan 8.270 nan 0.000 0.419 242 I N 8.405 128.968 120.570 -0.011 0.000 2.396 242 I HA 0.194 4.364 4.170 -0.001 0.000 0.289 242 I C -1.696 174.423 176.117 0.003 0.000 1.056 242 I CA -2.107 59.149 61.300 -0.074 0.000 1.365 242 I CB 1.051 38.967 38.000 -0.140 0.000 1.407 242 I HN 0.583 nan 8.210 nan 0.000 0.509 243 P HA -0.037 nan 4.420 nan 0.000 0.266 243 P C -0.669 176.711 177.300 0.135 0.000 1.186 243 P CA -0.080 63.075 63.100 0.091 0.000 0.767 243 P CB 0.306 32.093 31.700 0.144 0.000 0.820 244 D N 1.444 121.904 120.400 0.100 0.000 2.488 244 D HA 0.181 4.821 4.640 -0.001 0.000 0.238 244 D C 1.627 177.996 176.300 0.116 0.000 1.138 244 D CA 1.862 55.921 54.000 0.098 0.000 0.873 244 D CB 0.081 40.919 40.800 0.063 0.000 1.183 244 D HN 0.673 nan 8.370 nan 0.000 0.458 245 G N 1.972 110.845 108.800 0.121 0.000 2.184 245 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.264 245 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.264 245 G C 0.901 175.848 174.900 0.079 0.000 0.975 245 G CA 0.728 45.876 45.100 0.081 0.000 0.642 245 G HN 0.590 nan 8.290 nan 0.000 0.536 246 Y N 1.011 121.338 120.300 0.046 0.000 2.114 246 Y HA -0.030 4.520 4.550 -0.001 0.000 0.284 246 Y C 2.698 178.618 175.900 0.034 0.000 1.143 246 Y CA 2.164 60.317 58.100 0.088 0.000 1.135 246 Y CB -0.114 38.375 38.460 0.048 0.000 0.980 246 Y HN 0.279 nan 8.280 nan 0.000 0.499 247 I N 0.501 121.119 120.570 0.079 0.000 2.315 247 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 247 I C 2.048 177.927 176.117 -0.397 0.000 1.117 247 I CA 1.445 62.541 61.300 -0.340 0.000 1.404 247 I CB -1.340 36.223 38.000 -0.729 0.000 1.071 247 I HN 0.313 nan 8.210 nan 0.000 0.419 248 E N 0.501 120.609 120.200 -0.152 0.000 2.085 248 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 248 E C 2.357 178.792 176.600 -0.275 0.000 0.994 248 E CA 1.249 57.529 56.400 -0.201 0.000 0.801 248 E CB -0.252 29.352 29.700 -0.160 0.000 0.743 248 E HN 0.318 nan 8.360 nan 0.000 0.453 249 R N -0.480 119.842 120.500 -0.297 0.000 2.062 249 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 249 R C 2.068 178.049 176.300 -0.533 0.000 1.136 249 R CA 1.445 57.286 56.100 -0.432 0.000 0.948 249 R CB -0.043 29.923 30.300 -0.556 0.000 0.845 249 R HN 0.349 nan 8.270 nan 0.000 0.430 250 H N -1.759 117.034 119.070 -0.462 0.000 2.497 250 H HA 0.051 4.606 4.556 -0.001 0.000 0.282 250 H C 1.854 176.984 175.328 -0.330 0.000 1.003 250 H CA 1.136 56.933 56.048 -0.419 0.000 1.307 250 H CB 0.451 29.865 29.762 -0.580 0.000 1.437 250 H HN 0.334 nan 8.280 nan 0.000 0.544 251 c N -0.077 118.324 118.600 -0.332 0.000 2.689 251 c HA 0.206 4.776 4.570 -0.001 0.000 0.336 251 c C 2.411 176.326 174.090 -0.292 0.000 1.304 251 c CA -0.128 55.954 56.329 -0.412 0.000 1.860 251 c CB -0.045 41.834 42.510 -1.053 0.000 2.405 251 c HN 0.333 nan 8.230 nan 0.000 0.557 252 L N 0.666 121.712 121.223 -0.296 0.000 2.616 252 L HA 0.209 4.548 4.340 -0.001 0.000 0.229 252 L C 0.020 176.814 176.870 -0.127 0.000 1.110 252 L CA 0.162 54.911 54.840 -0.152 0.000 0.884 252 L CB -0.373 41.596 42.059 -0.150 0.000 1.115 252 L HN 0.276 nan 8.230 nan 0.000 0.481 253 N N 1.366 119.961 118.700 -0.175 0.000 2.714 253 N HA -0.220 4.520 4.740 -0.001 0.000 0.252 253 N C -0.240 175.187 175.510 -0.138 0.000 1.014 253 N CA 1.043 53.999 53.050 -0.158 0.000 0.735 253 N CB -1.059 37.364 38.487 -0.106 0.000 0.924 253 N HN 0.280 nan 8.380 nan 0.000 0.540 254 L N 0.000 121.116 121.223 -0.179 0.000 2.949 254 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 254 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 254 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502