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 1ht1_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.120 62.100 0.033 0.000 1.349 1 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 2 T N 2.209 116.777 114.554 0.023 0.000 3.293 2 T HA 0.547 4.897 4.350 -0.000 0.000 0.320 2 T C -1.142 173.562 174.700 0.007 0.000 0.995 2 T CA -0.687 61.423 62.100 0.017 0.000 1.041 2 T CB 0.817 69.707 68.868 0.038 0.000 1.058 2 T HN 0.704 nan 8.240 nan 0.000 0.453 3 I N 3.593 124.160 120.570 -0.005 0.000 2.378 3 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 3 I C -0.277 175.836 176.117 -0.007 0.000 0.992 3 I CA -0.991 60.310 61.300 0.001 0.000 1.154 3 I CB 1.529 39.537 38.000 0.013 0.000 1.315 3 I HN 0.355 nan 8.210 nan 0.000 0.448 4 V N 4.947 124.852 119.914 -0.015 0.000 2.531 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 4 V C -0.045 176.038 176.094 -0.018 0.000 1.034 4 V CA -0.509 61.779 62.300 -0.021 0.000 0.865 4 V CB 2.044 33.846 31.823 -0.035 0.000 0.995 4 V HN 0.819 nan 8.190 nan 0.000 0.424 5 S N 3.668 119.363 115.700 -0.008 0.000 2.500 5 S HA 0.905 5.375 4.470 -0.000 0.000 0.301 5 S C -0.975 173.628 174.600 0.004 0.000 1.092 5 S CA -0.372 57.827 58.200 -0.001 0.000 1.030 5 S CB 1.632 64.837 63.200 0.008 0.000 1.031 5 S HN 0.507 nan 8.310 nan 0.000 0.483 6 V N 4.006 123.926 119.914 0.010 0.000 3.130 6 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 6 V C -0.508 175.610 176.094 0.041 0.000 1.158 6 V CA -1.017 61.294 62.300 0.019 0.000 1.029 6 V CB 2.318 34.147 31.823 0.009 0.000 1.057 6 V HN 0.869 nan 8.190 nan 0.000 0.436 7 R N 1.921 122.451 120.500 0.049 0.000 2.512 7 R HA 0.619 4.959 4.340 -0.000 0.000 0.291 7 R C -1.314 175.024 176.300 0.063 0.000 1.097 7 R CA -0.587 55.560 56.100 0.080 0.000 0.940 7 R CB 1.539 31.895 30.300 0.093 0.000 1.198 7 R HN 0.850 nan 8.270 nan 0.000 0.429 8 R N 3.322 123.858 120.500 0.060 0.000 2.566 8 R HA 0.212 4.552 4.340 -0.000 0.000 0.271 8 R C -1.007 175.270 176.300 -0.038 0.000 1.071 8 R CA -0.615 55.496 56.100 0.019 0.000 0.915 8 R CB 1.193 31.504 30.300 0.017 0.000 1.228 8 R HN 0.830 nan 8.270 nan 0.000 0.449 9 N N 1.827 120.471 118.700 -0.094 0.000 2.671 9 N HA -0.179 4.561 4.740 -0.000 0.000 0.261 9 N C 0.314 175.554 175.510 -0.449 0.000 1.053 9 N CA 1.488 54.410 53.050 -0.214 0.000 0.732 9 N CB -1.197 37.166 38.487 -0.206 0.000 0.887 9 N HN 1.071 nan 8.380 nan 0.000 0.546 10 G N 0.038 108.556 108.800 -0.470 0.000 2.341 10 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.292 10 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.292 10 G C -0.512 173.724 174.900 -1.106 0.000 1.021 10 G CA 0.846 45.239 45.100 -1.178 0.000 0.905 10 G HN 0.885 nan 8.290 nan 0.000 0.508 11 H N -1.946 116.875 119.070 -0.416 0.000 2.877 11 H HA 0.638 5.194 4.556 -0.000 0.000 0.347 11 H C -0.632 174.723 175.328 0.044 0.000 1.042 11 H CA -0.493 55.470 56.048 -0.142 0.000 1.276 11 H CB 1.899 31.595 29.762 -0.111 0.000 1.681 11 H HN 0.366 nan 8.280 nan 0.000 0.521 12 V N 4.299 124.357 119.914 0.240 0.000 2.823 12 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 12 V C -0.789 175.349 176.094 0.073 0.000 1.072 12 V CA -0.622 61.775 62.300 0.161 0.000 0.937 12 V CB 1.915 33.847 31.823 0.182 0.000 1.013 12 V HN 0.626 nan 8.190 nan 0.000 0.430 13 V N 4.231 124.167 119.914 0.037 0.000 3.159 13 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 13 V C -1.146 174.945 176.094 -0.004 0.000 1.190 13 V CA -0.765 61.535 62.300 -0.000 0.000 1.037 13 V CB 2.245 34.051 31.823 -0.027 0.000 1.060 13 V HN 0.776 nan 8.190 nan 0.000 0.437 14 I N 1.693 122.253 120.570 -0.017 0.000 2.548 14 I HA 0.813 4.983 4.170 -0.000 0.000 0.287 14 I C -0.210 175.891 176.117 -0.026 0.000 1.103 14 I CA -0.663 60.629 61.300 -0.013 0.000 1.049 14 I CB 1.909 39.907 38.000 -0.003 0.000 1.232 14 I HN 1.095 nan 8.210 nan 0.000 0.429 15 A N 4.281 127.079 122.820 -0.037 0.000 2.414 15 A HA 0.982 5.302 4.320 -0.000 0.000 0.306 15 A C -0.480 177.085 177.584 -0.031 0.000 1.054 15 A CA -0.534 51.465 52.037 -0.063 0.000 0.724 15 A CB 1.954 20.868 19.000 -0.143 0.000 1.267 15 A HN 0.828 nan 8.150 nan 0.000 0.418 16 G N 0.604 109.408 108.800 0.007 0.000 2.672 16 G HA2 0.619 4.579 3.960 -0.000 0.000 0.292 16 G HA3 0.619 4.579 3.960 -0.000 0.000 0.292 16 G C -1.183 173.804 174.900 0.144 0.000 1.375 16 G CA -0.290 44.845 45.100 0.057 0.000 0.890 16 G HN 0.851 nan 8.290 nan 0.000 0.476 17 D N -1.334 119.159 120.400 0.155 0.000 2.539 17 D HA 0.529 5.169 4.640 -0.000 0.000 0.276 17 D C 0.707 177.163 176.300 0.261 0.000 1.206 17 D CA -0.158 53.974 54.000 0.220 0.000 1.081 17 D CB 1.659 42.539 40.800 0.134 0.000 1.142 17 D HN 0.697 nan 8.370 nan 0.000 0.595 18 G N -1.112 107.869 108.800 0.301 0.000 3.969 18 G HA2 0.043 4.003 3.960 -0.000 0.000 0.291 18 G HA3 0.043 4.003 3.960 -0.000 0.000 0.291 18 G C 0.087 175.015 174.900 0.047 0.000 1.016 18 G CA -0.313 44.915 45.100 0.214 0.000 0.819 18 G HN 0.473 nan 8.290 nan 0.000 0.493 19 Q N 1.093 120.929 119.800 0.061 0.000 2.279 19 Q HA 0.644 4.984 4.340 -0.000 0.000 0.256 19 Q C -0.527 175.493 176.000 0.034 0.000 0.937 19 Q CA -0.411 55.416 55.803 0.040 0.000 0.933 19 Q CB 1.252 30.029 28.738 0.065 0.000 1.189 19 Q HN 0.169 nan 8.270 nan 0.000 0.417 20 A N 3.578 126.411 122.820 0.022 0.000 2.331 20 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 20 A C -0.798 176.812 177.584 0.042 0.000 1.138 20 A CA -0.521 51.527 52.037 0.018 0.000 0.790 20 A CB 1.620 20.623 19.000 0.005 0.000 1.206 20 A HN 0.737 nan 8.150 nan 0.000 0.470 21 T N 1.704 116.291 114.554 0.056 0.000 2.885 21 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 21 T C -0.843 173.890 174.700 0.054 0.000 1.019 21 T CA -0.348 61.807 62.100 0.091 0.000 1.010 21 T CB 1.419 70.420 68.868 0.222 0.000 1.022 21 T HN 0.614 nan 8.240 nan 0.000 0.466 22 L N 2.002 123.261 121.223 0.060 0.000 2.446 22 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 22 L C 0.705 177.608 176.870 0.054 0.000 0.975 22 L CA 0.344 55.207 54.840 0.039 0.000 0.848 22 L CB 0.411 42.486 42.059 0.027 0.000 1.225 22 L HN 0.974 nan 8.230 nan 0.000 0.410 23 G N 3.979 112.813 108.800 0.056 0.000 2.574 23 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.301 23 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.301 23 G C 0.414 175.380 174.900 0.109 0.000 1.166 23 G CA 0.515 45.654 45.100 0.066 0.000 0.971 23 G HN 0.650 nan 8.290 nan 0.000 0.542 24 N N 2.040 120.787 118.700 0.078 0.000 2.282 24 N HA 0.316 5.056 4.740 -0.000 0.000 0.240 24 N C 0.347 175.884 175.510 0.045 0.000 1.182 24 N CA 1.076 54.167 53.050 0.068 0.000 0.874 24 N CB 0.998 39.509 38.487 0.040 0.000 1.126 24 N HN 1.085 nan 8.380 nan 0.000 0.516 25 T N -3.094 111.491 114.554 0.053 0.000 2.896 25 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 25 T C -0.327 174.399 174.700 0.043 0.000 1.108 25 T CA -0.639 61.482 62.100 0.035 0.000 1.004 25 T CB 1.916 70.798 68.868 0.023 0.000 1.159 25 T HN -0.232 nan 8.240 nan 0.000 0.499 26 V N 4.033 123.964 119.914 0.030 0.000 2.461 26 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 26 V C 1.558 177.663 176.094 0.017 0.000 1.047 26 V CA -0.532 61.785 62.300 0.029 0.000 0.955 26 V CB 0.825 32.659 31.823 0.018 0.000 0.988 26 V HN 1.065 nan 8.190 nan 0.000 0.471 27 M N 3.802 123.412 119.600 0.018 0.000 2.191 27 M HA 0.160 4.640 4.480 -0.000 0.000 0.262 27 M C 0.927 177.224 176.300 -0.005 0.000 1.083 27 M CA 1.598 56.903 55.300 0.008 0.000 1.154 27 M CB 0.300 32.907 32.600 0.012 0.000 1.344 27 M HN 0.596 nan 8.290 nan 0.000 0.431 28 K N -1.129 119.264 120.400 -0.012 0.000 2.477 28 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 28 K C -0.075 176.491 176.600 -0.057 0.000 0.952 28 K CA -0.199 56.065 56.287 -0.038 0.000 0.826 28 K CB 1.897 34.375 32.500 -0.038 0.000 1.331 28 K HN 0.139 nan 8.250 nan 0.000 0.437 29 G N 1.425 110.161 108.800 -0.106 0.000 3.192 29 G HA2 0.011 3.971 3.960 -0.000 0.000 0.239 29 G HA3 0.011 3.971 3.960 -0.000 0.000 0.239 29 G C -0.044 174.660 174.900 -0.327 0.000 1.084 29 G CA -0.265 44.755 45.100 -0.133 0.000 0.784 29 G HN 0.795 nan 8.290 nan 0.000 0.540 30 N N 0.098 118.515 118.700 -0.472 0.000 2.553 30 N HA 0.234 4.974 4.740 -0.000 0.000 0.298 30 N C -0.633 174.549 175.510 -0.546 0.000 1.596 30 N CA -0.433 51.978 53.050 -1.065 0.000 0.910 30 N CB 1.386 39.236 38.487 -1.062 0.000 1.336 30 N HN -0.136 nan 8.380 nan 0.000 0.497 31 V N 1.295 121.092 119.914 -0.194 0.000 2.529 31 V HA -0.001 4.119 4.120 -0.000 0.000 0.292 31 V C 0.764 176.964 176.094 0.175 0.000 1.028 31 V CA -0.149 62.158 62.300 0.013 0.000 1.074 31 V CB 0.627 32.468 31.823 0.030 0.000 0.958 31 V HN 0.409 nan 8.190 nan 0.000 0.481 32 K N 4.954 125.491 120.400 0.227 0.000 2.338 32 K HA 0.182 4.502 4.320 -0.000 0.000 0.290 32 K C 0.678 177.492 176.600 0.358 0.000 1.069 32 K CA 0.015 56.482 56.287 0.300 0.000 0.941 32 K CB 0.203 32.851 32.500 0.245 0.000 1.023 32 K HN 0.630 nan 8.250 nan 0.000 0.477 33 K N 2.304 122.888 120.400 0.306 0.000 2.358 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 33 K C -0.692 176.146 176.600 0.397 0.000 1.030 33 K CA -0.153 56.325 56.287 0.319 0.000 1.097 33 K CB 1.082 33.585 32.500 0.005 0.000 0.862 33 K HN 0.223 nan 8.250 nan 0.000 0.534 34 V N 2.608 122.670 119.914 0.247 0.000 2.482 34 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 34 V C -0.090 176.012 176.094 0.014 0.000 1.026 34 V CA -0.913 61.457 62.300 0.116 0.000 0.856 34 V CB 1.504 33.362 31.823 0.058 0.000 1.001 34 V HN 0.201 nan 8.190 nan 0.000 0.424 35 R N 3.578 123.997 120.500 -0.135 0.000 3.149 35 R HA 0.811 5.151 4.340 -0.000 0.000 0.213 35 R C -0.642 175.529 176.300 -0.216 0.000 1.639 35 R CA -1.078 54.893 56.100 -0.214 0.000 0.930 35 R CB 1.159 31.218 30.300 -0.402 0.000 2.313 35 R HN 0.465 nan 8.270 nan 0.000 0.533 36 R N -0.244 120.107 120.500 -0.248 0.000 2.629 36 R HA 0.515 4.855 4.340 -0.000 0.000 0.266 36 R C -1.215 174.982 176.300 -0.172 0.000 1.051 36 R CA -0.467 55.534 56.100 -0.166 0.000 0.895 36 R CB 1.948 32.192 30.300 -0.093 0.000 1.246 36 R HN 0.350 nan 8.270 nan 0.000 0.459 37 L N 0.463 121.636 121.223 -0.084 0.000 2.223 37 L HA 0.490 4.830 4.340 -0.000 0.000 0.243 37 L C -0.570 176.361 176.870 0.103 0.000 1.105 37 L CA -1.171 53.663 54.840 -0.010 0.000 0.943 37 L CB 0.476 42.559 42.059 0.040 0.000 1.542 37 L HN 0.654 nan 8.230 nan 0.000 0.437 38 Y N 2.791 123.067 120.300 -0.040 0.000 2.975 38 Y HA -0.319 4.231 4.550 -0.000 0.000 0.194 38 Y C 0.332 176.210 175.900 -0.037 0.000 1.437 38 Y CA 0.639 58.712 58.100 -0.044 0.000 0.863 38 Y CB -1.476 36.950 38.460 -0.057 0.000 1.368 38 Y HN 0.725 nan 8.280 nan 0.000 0.365 39 N N 2.231 120.839 118.700 -0.153 0.000 2.678 39 N HA -0.220 4.520 4.740 -0.000 0.000 0.268 39 N C -0.551 174.914 175.510 -0.075 0.000 1.010 39 N CA 1.428 54.385 53.050 -0.156 0.000 0.784 39 N CB -0.778 37.547 38.487 -0.271 0.000 0.905 39 N HN 0.610 nan 8.380 nan 0.000 0.552 40 D N -1.457 118.924 120.400 -0.031 0.000 2.706 40 D HA -0.230 4.410 4.640 -0.000 0.000 0.230 40 D C 0.725 177.035 176.300 0.017 0.000 1.184 40 D CA 1.268 55.262 54.000 -0.011 0.000 0.628 40 D CB -0.282 40.506 40.800 -0.021 0.000 1.019 40 D HN 0.706 nan 8.370 nan 0.000 0.415 41 K N -1.308 119.130 120.400 0.064 0.000 2.403 41 K HA 0.168 4.488 4.320 -0.000 0.000 0.199 41 K C 0.517 177.172 176.600 0.092 0.000 1.199 41 K CA 0.023 56.369 56.287 0.098 0.000 0.924 41 K CB 1.143 33.757 32.500 0.189 0.000 1.137 41 K HN -0.034 nan 8.250 nan 0.000 0.510 42 V N 4.680 124.662 119.914 0.113 0.000 2.394 42 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 42 V C 0.008 176.119 176.094 0.028 0.000 1.031 42 V CA -0.852 61.496 62.300 0.079 0.000 0.881 42 V CB 0.992 32.888 31.823 0.121 0.000 0.982 42 V HN 0.195 nan 8.190 nan 0.000 0.451 43 I N 2.480 123.053 120.570 0.004 0.000 2.676 43 I HA 1.028 5.198 4.170 -0.000 0.000 0.309 43 I C -0.082 175.988 176.117 -0.078 0.000 0.990 43 I CA -0.533 60.739 61.300 -0.047 0.000 1.168 43 I CB 1.979 39.962 38.000 -0.028 0.000 1.343 43 I HN 0.642 nan 8.210 nan 0.000 0.482 44 A N 2.569 125.297 122.820 -0.152 0.000 2.612 44 A HA 0.883 5.203 4.320 -0.000 0.000 0.293 44 A C -0.694 176.830 177.584 -0.099 0.000 1.075 44 A CA -0.188 51.749 52.037 -0.167 0.000 0.680 44 A CB 1.263 20.040 19.000 -0.372 0.000 1.279 44 A HN 1.212 nan 8.150 nan 0.000 0.411 45 G N -0.768 108.076 108.800 0.074 0.000 2.642 45 G HA2 0.952 4.912 3.960 -0.000 0.000 0.293 45 G HA3 0.952 4.912 3.960 -0.000 0.000 0.293 45 G C -1.162 174.017 174.900 0.465 0.000 1.341 45 G CA -0.202 45.032 45.100 0.223 0.000 0.916 45 G HN 1.981 nan 8.290 nan 0.000 0.474 46 F N -1.472 118.575 119.950 0.162 0.000 2.719 46 F HA 0.839 5.366 4.527 0.000 0.000 0.309 46 F C -0.889 174.968 175.800 0.095 0.000 1.138 46 F CA -2.037 56.056 58.000 0.155 0.000 0.943 46 F CB 1.438 40.575 39.000 0.229 0.000 1.304 46 F HN 0.937 nan 8.300 nan 0.000 0.445 47 A N 1.924 124.617 122.820 -0.212 0.000 2.310 47 A HA 0.945 5.265 4.320 -0.000 0.000 0.304 47 A C -0.013 177.470 177.584 -0.168 0.000 1.231 47 A CA 0.042 51.898 52.037 -0.302 0.000 0.799 47 A CB 0.234 19.165 19.000 -0.116 0.000 1.162 47 A HN 2.430 nan 8.150 nan 0.000 0.486 48 G N 0.608 109.258 108.800 -0.250 0.000 2.351 48 G HA2 0.534 4.494 3.960 -0.000 0.000 0.279 48 G HA3 0.534 4.494 3.960 -0.000 0.000 0.279 48 G C 0.076 175.053 174.900 0.129 0.000 1.297 48 G CA 0.013 45.122 45.100 0.015 0.000 0.886 48 G HN 1.458 nan 8.290 nan 0.000 0.493 49 G N -0.692 108.212 108.800 0.173 0.000 2.432 49 G HA2 0.450 4.410 3.960 -0.000 0.000 0.239 49 G HA3 0.450 4.410 3.960 -0.000 0.000 0.239 49 G C 1.146 176.223 174.900 0.296 0.000 1.291 49 G CA 0.958 46.166 45.100 0.180 0.000 0.863 49 G HN 1.022 nan 8.290 nan 0.000 0.560 50 T N 2.011 116.720 114.554 0.259 0.000 2.929 50 T HA -0.073 4.277 4.350 -0.000 0.000 0.271 50 T C 2.552 177.364 174.700 0.187 0.000 1.085 50 T CA 1.579 63.847 62.100 0.279 0.000 1.125 50 T CB 0.022 69.020 68.868 0.217 0.000 0.874 50 T HN 0.639 nan 8.240 nan 0.000 0.494 51 A N 1.820 124.719 122.820 0.131 0.000 1.887 51 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 51 A C 2.088 179.701 177.584 0.048 0.000 1.198 51 A CA 0.816 52.909 52.037 0.093 0.000 0.628 51 A CB -0.378 18.655 19.000 0.054 0.000 0.847 51 A HN 0.330 nan 8.150 nan 0.000 0.449 52 D N 0.780 121.199 120.400 0.031 0.000 2.172 52 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 52 D C 2.132 178.306 176.300 -0.209 0.000 0.999 52 D CA 1.565 55.538 54.000 -0.045 0.000 0.856 52 D CB -0.229 40.584 40.800 0.023 0.000 0.934 52 D HN 0.447 nan 8.370 nan 0.000 0.453 53 A N 1.361 124.047 122.820 -0.223 0.000 1.824 53 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 53 A C 1.803 179.173 177.584 -0.356 0.000 1.209 53 A CA 0.780 52.446 52.037 -0.618 0.000 0.614 53 A CB -1.251 17.255 19.000 -0.824 0.000 0.852 53 A HN 0.158 nan 8.150 nan 0.000 0.447 54 F N 1.249 121.094 119.950 -0.174 0.000 2.668 54 F HA -0.065 4.462 4.527 -0.000 0.000 0.293 54 F C 1.579 177.334 175.800 -0.075 0.000 1.258 54 F CA 1.481 59.443 58.000 -0.062 0.000 1.480 54 F CB -0.168 38.816 39.000 -0.028 0.000 1.122 54 F HN 0.233 nan 8.300 nan 0.000 0.611 55 T N -1.998 112.563 114.554 0.012 0.000 3.115 55 T HA 0.146 4.496 4.350 -0.000 0.000 0.256 55 T C 1.833 176.442 174.700 -0.152 0.000 0.970 55 T CA -0.048 62.038 62.100 -0.024 0.000 1.010 55 T CB 0.023 68.865 68.868 -0.044 0.000 1.151 55 T HN 0.071 nan 8.240 nan 0.000 0.479 56 L N 0.332 121.338 121.223 -0.362 0.000 2.313 56 L HA 0.161 4.501 4.340 -0.000 0.000 0.214 56 L C 1.750 178.391 176.870 -0.381 0.000 1.119 56 L CA 0.978 55.505 54.840 -0.522 0.000 0.809 56 L CB -0.285 41.240 42.059 -0.890 0.000 0.933 56 L HN 0.200 nan 8.230 nan 0.000 0.449 57 F N -0.086 119.735 119.950 -0.215 0.000 2.387 57 F HA -0.015 4.512 4.527 -0.000 0.000 0.294 57 F C 2.471 178.231 175.800 -0.066 0.000 1.093 57 F CA 0.341 58.243 58.000 -0.163 0.000 1.420 57 F CB -0.355 38.466 39.000 -0.299 0.000 1.086 57 F HN 0.025 nan 8.300 nan 0.000 0.531 58 E N 0.139 120.394 120.200 0.092 0.000 2.028 58 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 58 E C 2.184 178.838 176.600 0.089 0.000 0.988 58 E CA 1.209 57.659 56.400 0.084 0.000 0.799 58 E CB -0.465 29.303 29.700 0.113 0.000 0.755 58 E HN 0.210 nan 8.360 nan 0.000 0.447 59 L N 0.909 122.170 121.223 0.063 0.000 1.989 59 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 59 L C 2.147 179.077 176.870 0.100 0.000 1.071 59 L CA 1.719 56.593 54.840 0.055 0.000 0.749 59 L CB -1.002 41.062 42.059 0.008 0.000 0.890 59 L HN 0.064 nan 8.230 nan 0.000 0.431 60 F N 1.059 120.992 119.950 -0.029 0.000 2.120 60 F HA -0.251 4.276 4.527 0.000 0.000 0.300 60 F C 2.360 178.169 175.800 0.015 0.000 1.095 60 F CA 2.195 60.188 58.000 -0.012 0.000 1.249 60 F CB -0.397 38.618 39.000 0.025 0.000 0.995 60 F HN 0.351 nan 8.300 nan 0.000 0.480 61 E N -0.226 120.022 120.200 0.080 0.000 2.058 61 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 61 E C 2.353 178.966 176.600 0.022 0.000 0.997 61 E CA 1.519 57.945 56.400 0.044 0.000 0.801 61 E CB -0.341 29.421 29.700 0.102 0.000 0.746 61 E HN 0.460 nan 8.360 nan 0.000 0.450 62 R N 0.673 121.190 120.500 0.029 0.000 2.120 62 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 62 R C 2.243 178.550 176.300 0.012 0.000 1.123 62 R CA 0.764 56.885 56.100 0.035 0.000 0.975 62 R CB 0.006 30.330 30.300 0.040 0.000 0.866 62 R HN -0.033 nan 8.270 nan 0.000 0.446 63 K N 0.728 121.093 120.400 -0.058 0.000 2.209 63 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 63 K C 1.981 178.508 176.600 -0.122 0.000 1.048 63 K CA 0.969 57.203 56.287 -0.088 0.000 0.940 63 K CB -0.090 32.301 32.500 -0.181 0.000 0.729 63 K HN 0.272 nan 8.250 nan 0.000 0.451 64 L N 0.718 121.784 121.223 -0.262 0.000 2.179 64 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 64 L C 1.918 178.773 176.870 -0.024 0.000 1.096 64 L CA 0.878 55.511 54.840 -0.346 0.000 0.779 64 L CB -0.241 41.340 42.059 -0.796 0.000 0.922 64 L HN 0.196 nan 8.230 nan 0.000 0.443 65 E N -0.031 120.243 120.200 0.124 0.000 2.338 65 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 65 E C 1.714 178.370 176.600 0.093 0.000 1.007 65 E CA 0.868 57.370 56.400 0.171 0.000 0.849 65 E CB 0.010 29.782 29.700 0.120 0.000 0.774 65 E HN 0.570 nan 8.360 nan 0.000 0.506 66 M N -0.191 119.475 119.600 0.110 0.000 2.371 66 M HA 0.095 4.575 4.480 -0.000 0.000 0.246 66 M C -0.341 175.862 176.300 -0.162 0.000 1.103 66 M CA 0.339 55.662 55.300 0.038 0.000 1.010 66 M CB 0.418 33.088 32.600 0.117 0.000 1.457 66 M HN 0.005 nan 8.290 nan 0.000 0.486 67 H N -0.334 118.703 119.070 -0.055 0.000 2.806 67 H HA 0.204 4.760 4.556 -0.000 0.000 0.218 67 H C -0.773 174.531 175.328 -0.040 0.000 1.392 67 H CA -0.723 55.286 56.048 -0.064 0.000 1.358 67 H CB -0.028 29.674 29.762 -0.099 0.000 1.944 67 H HN 0.111 nan 8.280 nan 0.000 0.530 68 Q N 1.284 121.124 119.800 0.066 0.000 2.345 68 Q HA -0.270 4.070 4.340 -0.000 0.000 0.292 68 Q C 1.337 177.378 176.000 0.068 0.000 1.167 68 Q CA 1.203 57.058 55.803 0.086 0.000 0.995 68 Q CB -0.609 28.167 28.738 0.064 0.000 1.125 68 Q HN 1.099 nan 8.270 nan 0.000 0.304 69 G N 1.301 110.087 108.800 -0.023 0.000 2.448 69 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.257 69 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.257 69 G C 0.165 174.952 174.900 -0.188 0.000 0.997 69 G CA 0.732 45.706 45.100 -0.211 0.000 0.635 69 G HN 0.837 nan 8.290 nan 0.000 0.556 70 H N 2.467 121.456 119.070 -0.135 0.000 3.342 70 H HA 0.134 4.690 4.556 -0.000 0.000 0.233 70 H C 1.679 176.914 175.328 -0.155 0.000 0.967 70 H CA 0.533 56.521 56.048 -0.099 0.000 1.404 70 H CB -0.126 29.618 29.762 -0.029 0.000 1.560 70 H HN 0.243 nan 8.280 nan 0.000 0.510 71 L N 5.933 127.014 121.223 -0.237 0.000 1.924 71 L HA -0.290 4.050 4.340 -0.000 0.000 0.234 71 L C 2.328 179.217 176.870 0.031 0.000 1.090 71 L CA 2.102 56.863 54.840 -0.131 0.000 0.816 71 L CB -1.090 40.900 42.059 -0.115 0.000 0.901 71 L HN 0.557 nan 8.230 nan 0.000 0.433 72 V N 0.192 120.110 119.914 0.007 0.000 2.285 72 V HA -0.448 3.672 4.120 -0.000 0.000 0.259 72 V C 2.700 178.912 176.094 0.197 0.000 1.088 72 V CA 2.809 65.194 62.300 0.141 0.000 1.098 72 V CB -1.365 30.564 31.823 0.175 0.000 0.738 72 V HN 0.539 nan 8.190 nan 0.000 0.461 73 K N 0.540 121.129 120.400 0.315 0.000 2.009 73 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 73 K C 2.356 178.812 176.600 -0.239 0.000 1.049 73 K CA 2.101 58.352 56.287 -0.060 0.000 0.929 73 K CB -0.943 31.361 32.500 -0.326 0.000 0.714 73 K HN 0.566 nan 8.250 nan 0.000 0.440 74 A N 0.869 123.506 122.820 -0.305 0.000 1.940 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 74 A C 2.351 179.876 177.584 -0.097 0.000 1.176 74 A CA 2.347 54.124 52.037 -0.433 0.000 0.631 74 A CB -0.635 18.031 19.000 -0.558 0.000 0.814 74 A HN 0.412 nan 8.150 nan 0.000 0.446 75 A N -0.517 122.391 122.820 0.148 0.000 1.898 75 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 75 A C 2.225 179.916 177.584 0.178 0.000 1.181 75 A CA 1.809 54.082 52.037 0.394 0.000 0.620 75 A CB -0.903 18.282 19.000 0.308 0.000 0.819 75 A HN 0.456 nan 8.150 nan 0.000 0.442 76 V N -0.002 119.959 119.914 0.079 0.000 2.307 76 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 76 V C 2.467 178.580 176.094 0.032 0.000 1.045 76 V CA 1.942 64.271 62.300 0.049 0.000 1.024 76 V CB -0.833 31.000 31.823 0.017 0.000 0.651 76 V HN 0.474 nan 8.190 nan 0.000 0.449 77 E N -0.049 120.125 120.200 -0.042 0.000 2.204 77 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 77 E C 1.976 178.598 176.600 0.036 0.000 0.990 77 E CA 1.053 57.428 56.400 -0.043 0.000 0.821 77 E CB -0.208 29.377 29.700 -0.193 0.000 0.750 77 E HN 0.502 nan 8.360 nan 0.000 0.477 78 L N 0.695 121.973 121.223 0.092 0.000 1.982 78 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 78 L C 2.218 179.202 176.870 0.191 0.000 1.078 78 L CA 2.277 57.213 54.840 0.160 0.000 0.749 78 L CB -1.044 41.193 42.059 0.297 0.000 0.894 78 L HN 0.015 nan 8.230 nan 0.000 0.436 79 A N -0.669 122.286 122.820 0.224 0.000 2.148 79 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 79 A C 2.357 180.062 177.584 0.202 0.000 1.161 79 A CA 2.100 54.311 52.037 0.290 0.000 0.662 79 A CB -0.775 18.347 19.000 0.203 0.000 0.799 79 A HN 0.585 nan 8.150 nan 0.000 0.466 80 K N -0.224 120.260 120.400 0.140 0.000 1.973 80 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 80 K C 1.516 178.183 176.600 0.112 0.000 1.047 80 K CA 1.759 58.103 56.287 0.096 0.000 0.937 80 K CB -0.247 32.294 32.500 0.067 0.000 0.721 80 K HN 0.461 nan 8.250 nan 0.000 0.440 81 D N -0.179 120.296 120.400 0.125 0.000 2.097 81 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 81 D C 1.626 178.043 176.300 0.195 0.000 0.989 81 D CA 0.845 54.920 54.000 0.125 0.000 0.827 81 D CB -0.381 40.481 40.800 0.103 0.000 0.966 81 D HN 0.410 nan 8.370 nan 0.000 0.456 82 W N 2.770 124.073 121.300 0.006 0.000 2.401 82 W HA -0.188 4.472 4.660 -0.000 0.000 0.264 82 W C 1.817 178.332 176.519 -0.007 0.000 1.209 82 W CA 1.162 58.504 57.345 -0.005 0.000 1.170 82 W CB -0.111 29.341 29.460 -0.013 0.000 1.134 82 W HN 0.122 nan 8.180 nan 0.000 0.587 83 R N -2.951 117.609 120.500 0.100 0.000 2.476 83 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 83 R C 1.290 177.592 176.300 0.004 0.000 0.941 83 R CA 0.821 56.901 56.100 -0.033 0.000 1.088 83 R CB -0.173 30.087 30.300 -0.068 0.000 1.216 83 R HN -0.079 nan 8.270 nan 0.000 0.533 84 T N 0.299 114.882 114.554 0.048 0.000 3.205 84 T HA -0.025 4.325 4.350 -0.000 0.000 0.238 84 T C 0.181 174.908 174.700 0.045 0.000 0.974 84 T CA 0.124 62.247 62.100 0.038 0.000 1.246 84 T CB -0.155 68.737 68.868 0.041 0.000 1.007 84 T HN 0.195 nan 8.240 nan 0.000 0.414 85 D N 2.228 122.665 120.400 0.063 0.000 2.536 85 D HA -0.062 4.578 4.640 -0.000 0.000 0.260 85 D C 1.074 177.407 176.300 0.055 0.000 1.270 85 D CA 0.155 54.190 54.000 0.058 0.000 0.934 85 D CB 0.446 41.287 40.800 0.068 0.000 1.129 85 D HN 0.176 nan 8.370 nan 0.000 0.533 86 R N 3.064 123.587 120.500 0.038 0.000 2.265 86 R HA -0.283 4.057 4.340 -0.000 0.000 0.256 86 R C 2.264 178.588 176.300 0.039 0.000 1.120 86 R CA 2.579 58.698 56.100 0.031 0.000 0.956 86 R CB -0.238 30.076 30.300 0.024 0.000 0.925 86 R HN 0.583 nan 8.270 nan 0.000 0.448 87 M N -0.642 118.985 119.600 0.044 0.000 2.074 87 M HA -0.129 4.351 4.480 -0.000 0.000 0.258 87 M C 2.163 178.508 176.300 0.076 0.000 1.083 87 M CA 1.188 56.517 55.300 0.049 0.000 1.128 87 M CB -0.373 32.251 32.600 0.041 0.000 1.301 87 M HN 0.067 nan 8.290 nan 0.000 0.417 88 L N 0.686 121.964 121.223 0.092 0.000 2.230 88 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 88 L C 2.395 179.411 176.870 0.244 0.000 1.090 88 L CA 1.873 56.804 54.840 0.152 0.000 0.771 88 L CB -0.657 41.497 42.059 0.158 0.000 0.892 88 L HN 0.219 nan 8.230 nan 0.000 0.438 89 R N -0.729 119.862 120.500 0.152 0.000 2.083 89 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 89 R C 2.059 178.407 176.300 0.080 0.000 1.137 89 R CA 1.814 57.968 56.100 0.091 0.000 0.951 89 R CB -0.362 29.957 30.300 0.031 0.000 0.851 89 R HN 0.258 nan 8.270 nan 0.000 0.434 90 K N 0.665 121.112 120.400 0.078 0.000 2.360 90 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 90 K C 0.432 177.097 176.600 0.108 0.000 1.046 90 K CA 0.560 56.886 56.287 0.065 0.000 0.940 90 K CB -0.272 32.258 32.500 0.050 0.000 0.748 90 K HN 0.091 nan 8.250 nan 0.000 0.465 91 L N 1.880 123.218 121.223 0.192 0.000 2.490 91 L HA -0.013 4.327 4.340 -0.000 0.000 0.274 91 L C 0.190 177.266 176.870 0.342 0.000 1.201 91 L CA 0.542 55.542 54.840 0.267 0.000 0.869 91 L CB 0.306 42.563 42.059 0.330 0.000 1.123 91 L HN 0.182 nan 8.230 nan 0.000 0.484 92 E N 2.432 122.783 120.200 0.253 0.000 2.234 92 E HA 0.805 5.155 4.350 -0.000 0.000 0.266 92 E C -0.890 175.870 176.600 0.266 0.000 0.877 92 E CA -0.574 55.958 56.400 0.220 0.000 0.758 92 E CB 2.305 32.061 29.700 0.093 0.000 1.170 92 E HN 0.702 nan 8.360 nan 0.000 0.415 93 A N 2.719 125.746 122.820 0.344 0.000 2.361 93 A HA 0.504 4.824 4.320 -0.000 0.000 0.297 93 A C -2.048 175.737 177.584 0.334 0.000 1.036 93 A CA -0.744 51.468 52.037 0.292 0.000 0.589 93 A CB 0.844 19.987 19.000 0.239 0.000 1.418 93 A HN 0.456 nan 8.150 nan 0.000 0.539 94 L N 0.992 122.355 121.223 0.233 0.000 2.529 94 L HA 0.358 4.698 4.340 -0.000 0.000 0.258 94 L C -1.559 175.415 176.870 0.173 0.000 1.032 94 L CA -0.471 54.487 54.840 0.196 0.000 0.899 94 L CB 1.214 43.329 42.059 0.094 0.000 1.174 94 L HN 0.607 nan 8.230 nan 0.000 0.458 95 L N 2.807 124.123 121.223 0.154 0.000 2.331 95 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 95 L C 0.598 177.519 176.870 0.085 0.000 1.106 95 L CA 0.338 55.242 54.840 0.108 0.000 0.824 95 L CB 1.155 43.170 42.059 -0.074 0.000 1.142 95 L HN 0.522 nan 8.230 nan 0.000 0.443 96 A N 3.628 126.513 122.820 0.108 0.000 2.303 96 A HA 0.788 5.108 4.320 -0.000 0.000 0.320 96 A C -0.909 176.686 177.584 0.018 0.000 1.192 96 A CA -0.582 51.486 52.037 0.052 0.000 0.821 96 A CB 1.513 20.548 19.000 0.060 0.000 1.188 96 A HN 0.485 nan 8.150 nan 0.000 0.492 97 V N 1.532 121.432 119.914 -0.023 0.000 2.841 97 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 97 V C -0.613 175.482 176.094 0.002 0.000 1.090 97 V CA 0.275 62.550 62.300 -0.043 0.000 0.930 97 V CB 2.001 33.726 31.823 -0.164 0.000 1.014 97 V HN 1.813 nan 8.190 nan 0.000 0.425 98 A N 4.730 127.559 122.820 0.015 0.000 2.488 98 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 98 A C -1.245 176.346 177.584 0.012 0.000 1.045 98 A CA -0.530 51.517 52.037 0.015 0.000 0.703 98 A CB 1.505 20.514 19.000 0.016 0.000 1.271 98 A HN 0.880 nan 8.150 nan 0.000 0.400 99 D N 1.026 121.417 120.400 -0.015 0.000 2.621 99 D HA 0.260 4.900 4.640 -0.000 0.000 0.255 99 D C 0.792 177.018 176.300 -0.124 0.000 1.122 99 D CA 0.041 54.014 54.000 -0.045 0.000 1.096 99 D CB 0.387 41.150 40.800 -0.061 0.000 1.282 99 D HN 0.620 nan 8.370 nan 0.000 0.619 100 E N -0.335 119.742 120.200 -0.205 0.000 2.160 100 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 100 E C 1.231 177.534 176.600 -0.494 0.000 0.991 100 E CA 1.270 57.356 56.400 -0.525 0.000 0.810 100 E CB -0.512 28.877 29.700 -0.520 0.000 0.742 100 E HN 0.372 nan 8.360 nan 0.000 0.466 101 T N 0.664 115.050 114.554 -0.280 0.000 2.542 101 T HA 0.086 4.436 4.350 -0.000 0.000 0.257 101 T C 0.833 175.436 174.700 -0.163 0.000 1.111 101 T CA 1.538 63.507 62.100 -0.218 0.000 1.203 101 T CB -0.147 68.597 68.868 -0.207 0.000 0.866 101 T HN 0.462 nan 8.240 nan 0.000 0.399 102 A N 0.138 122.887 122.820 -0.119 0.000 2.535 102 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 102 A C -1.087 176.477 177.584 -0.032 0.000 1.248 102 A CA -0.542 51.458 52.037 -0.063 0.000 0.686 102 A CB 1.165 20.135 19.000 -0.051 0.000 1.315 102 A HN 0.496 nan 8.150 nan 0.000 0.460 103 S N -0.934 114.761 115.700 -0.008 0.000 2.570 103 S HA 0.882 5.352 4.470 -0.000 0.000 0.286 103 S C -0.993 173.614 174.600 0.011 0.000 1.099 103 S CA -0.326 57.878 58.200 0.006 0.000 0.913 103 S CB 1.428 64.636 63.200 0.014 0.000 1.085 103 S HN 2.216 nan 8.310 nan 0.000 0.480 104 L N -1.796 119.435 121.223 0.013 0.000 2.866 104 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 104 L C -1.718 175.160 176.870 0.013 0.000 0.986 104 L CA -0.975 53.874 54.840 0.016 0.000 0.925 104 L CB 0.403 42.477 42.059 0.024 0.000 1.484 104 L HN 0.752 nan 8.230 nan 0.000 0.414 105 I N 1.776 122.359 120.570 0.021 0.000 2.488 105 I HA 0.599 4.769 4.170 -0.000 0.000 0.299 105 I C -0.493 175.654 176.117 0.051 0.000 0.984 105 I CA -0.534 60.785 61.300 0.032 0.000 1.250 105 I CB 1.586 39.603 38.000 0.029 0.000 1.389 105 I HN 0.468 nan 8.210 nan 0.000 0.488 106 I N 3.826 124.451 120.570 0.092 0.000 2.499 106 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 106 I C -0.189 176.105 176.117 0.295 0.000 1.048 106 I CA -0.462 60.945 61.300 0.179 0.000 1.062 106 I CB 2.247 40.361 38.000 0.189 0.000 1.238 106 I HN 0.577 nan 8.210 nan 0.000 0.426 107 T N 0.849 115.475 114.554 0.120 0.000 2.912 107 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 107 T C 1.197 175.417 174.700 -0.800 0.000 1.030 107 T CA -0.337 61.677 62.100 -0.143 0.000 1.020 107 T CB 1.887 70.670 68.868 -0.142 0.000 1.056 107 T HN 0.731 nan 8.240 nan 0.000 0.480 108 G N 1.153 109.088 108.800 -1.442 0.000 2.549 108 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.222 108 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.222 108 G C 1.150 175.472 174.900 -0.962 0.000 1.100 108 G CA 0.653 44.553 45.100 -1.999 0.000 0.739 108 G HN 0.896 nan 8.290 nan 0.000 0.577 109 N N 0.143 118.517 118.700 -0.543 0.000 2.550 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.186 109 N C 1.749 177.129 175.510 -0.217 0.000 1.110 109 N CA 0.347 53.218 53.050 -0.298 0.000 0.912 109 N CB 0.003 38.374 38.487 -0.192 0.000 0.968 109 N HN 0.425 nan 8.380 nan 0.000 0.448 110 G N 0.919 109.582 108.800 -0.230 0.000 2.175 110 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 110 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 110 G C -0.441 174.455 174.900 -0.006 0.000 0.982 110 G CA -0.205 44.857 45.100 -0.063 0.000 0.641 110 G HN 0.261 nan 8.290 nan 0.000 0.527 111 D N 0.166 120.546 120.400 -0.034 0.000 2.399 111 D HA 0.467 5.107 4.640 -0.000 0.000 0.241 111 D C 0.543 176.863 176.300 0.033 0.000 1.133 111 D CA 0.322 54.319 54.000 -0.005 0.000 0.890 111 D CB 1.638 42.423 40.800 -0.025 0.000 1.201 111 D HN 0.370 nan 8.370 nan 0.000 0.432 112 V N 1.784 121.719 119.914 0.035 0.000 2.407 112 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 112 V C -0.104 176.009 176.094 0.032 0.000 1.018 112 V CA -0.855 61.474 62.300 0.048 0.000 0.842 112 V CB 1.659 33.516 31.823 0.057 0.000 0.996 112 V HN 0.210 nan 8.190 nan 0.000 0.426 113 V N 4.407 124.338 119.914 0.028 0.000 2.487 113 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 113 V C -0.317 175.788 176.094 0.017 0.000 1.028 113 V CA -0.501 61.810 62.300 0.018 0.000 0.860 113 V CB 1.835 33.664 31.823 0.010 0.000 0.991 113 V HN 0.964 nan 8.190 nan 0.000 0.427 114 Q N 6.459 126.267 119.800 0.014 0.000 2.431 114 Q HA 0.431 4.771 4.340 -0.000 0.000 0.249 114 Q C -2.355 173.650 176.000 0.008 0.000 1.025 114 Q CA -1.629 54.181 55.803 0.012 0.000 0.835 114 Q CB 1.662 30.408 28.738 0.013 0.000 1.207 114 Q HN 0.599 nan 8.270 nan 0.000 0.490 115 P HA 0.032 nan 4.420 nan 0.000 0.271 115 P C 0.151 177.454 177.300 0.005 0.000 1.218 115 P CA -0.034 63.069 63.100 0.004 0.000 0.780 115 P CB 1.320 33.022 31.700 0.002 0.000 0.901 116 E N 1.837 122.039 120.200 0.003 0.000 2.464 116 E HA -0.266 4.084 4.350 -0.000 0.000 0.250 116 E C 0.585 177.190 176.600 0.007 0.000 1.063 116 E CA 2.076 58.478 56.400 0.005 0.000 1.155 116 E CB -0.372 29.330 29.700 0.003 0.000 1.041 116 E HN 0.544 nan 8.360 nan 0.000 0.495 117 N N 0.453 119.159 118.700 0.008 0.000 2.598 117 N HA 0.049 4.789 4.740 -0.000 0.000 0.309 117 N C -1.052 174.468 175.510 0.016 0.000 1.645 117 N CA 0.178 53.236 53.050 0.012 0.000 0.936 117 N CB 1.124 39.618 38.487 0.012 0.000 1.323 117 N HN 0.087 nan 8.380 nan 0.000 0.497 118 D N 0.466 120.874 120.400 0.015 0.000 3.039 118 D HA -0.191 4.449 4.640 -0.000 0.000 0.222 118 D C -0.150 176.160 176.300 0.016 0.000 1.179 118 D CA 0.718 54.729 54.000 0.017 0.000 0.880 118 D CB -0.856 39.960 40.800 0.026 0.000 1.115 118 D HN 0.324 nan 8.370 nan 0.000 0.416 119 L N 0.828 122.057 121.223 0.011 0.000 2.276 119 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 119 L C -0.159 176.712 176.870 0.002 0.000 1.061 119 L CA -0.218 54.627 54.840 0.007 0.000 0.807 119 L CB 0.734 42.795 42.059 0.004 0.000 1.177 119 L HN 0.038 nan 8.230 nan 0.000 0.429 120 I N 4.823 125.393 120.570 0.001 0.000 2.608 120 I HA 0.745 4.915 4.170 -0.000 0.000 0.295 120 I C -0.449 175.663 176.117 -0.009 0.000 1.049 120 I CA -0.787 60.512 61.300 -0.002 0.000 1.063 120 I CB 2.050 40.053 38.000 0.005 0.000 1.248 120 I HN 0.726 nan 8.210 nan 0.000 0.424 121 A N 7.380 130.190 122.820 -0.017 0.000 2.741 121 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 121 A C -0.689 176.872 177.584 -0.037 0.000 1.153 121 A CA -0.405 51.615 52.037 -0.028 0.000 0.816 121 A CB 0.332 19.309 19.000 -0.040 0.000 1.396 121 A HN 0.701 nan 8.150 nan 0.000 0.407 122 I N -0.546 120.009 120.570 -0.025 0.000 2.947 122 I HA 0.985 5.155 4.170 -0.000 0.000 0.314 122 I C 0.540 176.636 176.117 -0.035 0.000 1.028 122 I CA -0.383 60.901 61.300 -0.027 0.000 1.077 122 I CB 1.951 39.948 38.000 -0.005 0.000 1.274 122 I HN 1.466 nan 8.210 nan 0.000 0.485 123 G N 2.277 111.053 108.800 -0.040 0.000 2.662 123 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 123 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 123 G C 0.310 175.183 174.900 -0.045 0.000 1.271 123 G CA -0.107 44.969 45.100 -0.040 0.000 0.816 123 G HN 1.363 nan 8.290 nan 0.000 0.608 124 S N -0.865 114.823 115.700 -0.019 0.000 2.440 124 S HA 0.051 4.521 4.470 -0.000 0.000 0.238 124 S C 2.238 176.855 174.600 0.029 0.000 1.010 124 S CA 2.023 60.235 58.200 0.020 0.000 0.972 124 S CB -0.109 63.145 63.200 0.091 0.000 0.774 124 S HN 2.181 nan 8.310 nan 0.000 0.501 125 G N 0.287 109.110 108.800 0.038 0.000 3.088 125 G HA2 0.431 4.391 3.960 -0.000 0.000 0.217 125 G HA3 0.431 4.391 3.960 -0.000 0.000 0.217 125 G C 1.151 175.971 174.900 -0.134 0.000 1.159 125 G CA 0.193 45.332 45.100 0.065 0.000 0.760 125 G HN 0.583 nan 8.290 nan 0.000 0.550 126 G N 2.246 110.955 108.800 -0.151 0.000 2.672 126 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 126 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 126 G C 0.045 174.818 174.900 -0.212 0.000 1.238 126 G CA 1.454 46.465 45.100 -0.147 0.000 0.791 126 G HN 0.389 nan 8.290 nan 0.000 0.606 127 P HA -0.115 nan 4.420 nan 0.000 0.215 127 P C 1.303 178.448 177.300 -0.258 0.000 1.153 127 P CA 1.277 64.188 63.100 -0.315 0.000 0.853 127 P CB -0.177 31.305 31.700 -0.363 0.000 0.788 128 Y N -0.041 120.266 120.300 0.013 0.000 2.207 128 Y HA -0.094 4.457 4.550 -0.000 0.000 0.287 128 Y C 2.562 178.467 175.900 0.008 0.000 1.156 128 Y CA 0.570 58.678 58.100 0.012 0.000 1.182 128 Y CB -2.003 36.466 38.460 0.015 0.000 0.979 128 Y HN -0.076 nan 8.280 nan 0.000 0.521 129 A N -0.006 122.850 122.820 0.060 0.000 1.898 129 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 129 A C 2.296 179.888 177.584 0.014 0.000 1.181 129 A CA 1.653 53.712 52.037 0.037 0.000 0.620 129 A CB -0.862 18.142 19.000 0.007 0.000 0.819 129 A HN 0.521 nan 8.150 nan 0.000 0.442 130 Q N -0.372 119.419 119.800 -0.015 0.000 2.061 130 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 130 Q C 2.200 178.204 176.000 0.007 0.000 0.984 130 Q CA 1.912 57.707 55.803 -0.013 0.000 0.846 130 Q CB -0.397 28.321 28.738 -0.033 0.000 0.902 130 Q HN 0.584 nan 8.270 nan 0.000 0.421 131 A N 0.710 123.542 122.820 0.020 0.000 1.892 131 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 131 A C 2.268 179.875 177.584 0.038 0.000 1.188 131 A CA 2.039 54.099 52.037 0.037 0.000 0.631 131 A CB -1.088 17.953 19.000 0.068 0.000 0.822 131 A HN 0.595 nan 8.150 nan 0.000 0.447 132 A N -0.584 122.265 122.820 0.047 0.000 1.929 132 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 132 A C 2.483 180.082 177.584 0.024 0.000 1.176 132 A CA 1.781 53.842 52.037 0.039 0.000 0.628 132 A CB -0.912 18.117 19.000 0.049 0.000 0.816 132 A HN 1.008 nan 8.150 nan 0.000 0.444 133 A N 0.076 122.906 122.820 0.017 0.000 1.877 133 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 133 A C 2.185 179.775 177.584 0.009 0.000 1.186 133 A CA 2.014 54.056 52.037 0.009 0.000 0.620 133 A CB -0.490 18.512 19.000 0.002 0.000 0.822 133 A HN 0.479 nan 8.150 nan 0.000 0.443 134 R N -0.031 120.475 120.500 0.010 0.000 2.083 134 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 134 R C 2.245 178.552 176.300 0.011 0.000 1.137 134 R CA 2.024 58.130 56.100 0.010 0.000 0.951 134 R CB -0.757 29.549 30.300 0.009 0.000 0.851 134 R HN 0.426 nan 8.270 nan 0.000 0.434 135 A N 0.459 123.288 122.820 0.015 0.000 1.859 135 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 135 A C 2.025 179.616 177.584 0.012 0.000 1.198 135 A CA 1.725 53.770 52.037 0.015 0.000 0.629 135 A CB -0.885 18.126 19.000 0.019 0.000 0.830 135 A HN 0.307 nan 8.150 nan 0.000 0.446 136 L N -1.226 120.004 121.223 0.012 0.000 1.989 136 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 136 L C 2.414 179.289 176.870 0.008 0.000 1.071 136 L CA 1.716 56.562 54.840 0.009 0.000 0.749 136 L CB -1.152 40.913 42.059 0.009 0.000 0.890 136 L HN 0.410 nan 8.230 nan 0.000 0.431 137 L N -0.602 120.626 121.223 0.008 0.000 2.187 137 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 137 L C 2.175 179.049 176.870 0.006 0.000 1.100 137 L CA 1.699 56.543 54.840 0.007 0.000 0.765 137 L CB -0.483 41.580 42.059 0.008 0.000 0.904 137 L HN 0.399 nan 8.230 nan 0.000 0.437 138 E N -1.830 118.374 120.200 0.007 0.000 2.476 138 E HA 0.109 4.459 4.350 -0.000 0.000 0.199 138 E C 0.519 177.122 176.600 0.005 0.000 1.021 138 E CA 0.069 56.472 56.400 0.006 0.000 0.907 138 E CB 0.266 29.970 29.700 0.007 0.000 0.974 138 E HN 0.454 nan 8.360 nan 0.000 0.489 139 N N 0.697 119.401 118.700 0.006 0.000 2.240 139 N HA 0.044 4.784 4.740 -0.000 0.000 0.240 139 N C -0.560 174.953 175.510 0.005 0.000 1.277 139 N CA 0.358 53.411 53.050 0.005 0.000 0.873 139 N CB 1.654 40.145 38.487 0.007 0.000 1.222 139 N HN 0.076 nan 8.380 nan 0.000 0.507 140 T N -2.873 111.684 114.554 0.004 0.000 2.840 140 T HA 0.304 4.654 4.350 -0.000 0.000 0.317 140 T C -0.052 174.650 174.700 0.002 0.000 1.401 140 T CA -0.541 61.561 62.100 0.003 0.000 1.028 140 T CB 2.181 71.052 68.868 0.005 0.000 1.317 140 T HN -0.310 nan 8.240 nan 0.000 0.495 141 E N 0.913 121.113 120.200 0.001 0.000 2.476 141 E HA 0.252 4.602 4.350 -0.000 0.000 0.191 141 E C 0.762 177.363 176.600 0.001 0.000 1.064 141 E CA -0.148 56.251 56.400 -0.001 0.000 0.866 141 E CB -0.257 29.441 29.700 -0.003 0.000 0.952 141 E HN 0.581 nan 8.360 nan 0.000 0.492 142 L N 1.570 122.795 121.223 0.003 0.000 2.503 142 L HA -0.052 4.288 4.340 -0.000 0.000 0.287 142 L C 1.008 177.883 176.870 0.009 0.000 1.252 142 L CA 0.228 55.071 54.840 0.006 0.000 0.835 142 L CB -0.132 41.930 42.059 0.005 0.000 1.099 142 L HN 0.009 nan 8.230 nan 0.000 0.516 143 S N 0.490 116.199 115.700 0.015 0.000 2.632 143 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 143 S C 0.981 175.596 174.600 0.024 0.000 1.260 143 S CA -0.358 57.860 58.200 0.031 0.000 1.010 143 S CB 1.663 64.891 63.200 0.046 0.000 0.965 143 S HN 0.701 nan 8.310 nan 0.000 0.534 144 A N 1.948 124.794 122.820 0.043 0.000 1.903 144 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 144 A C 2.250 179.833 177.584 -0.002 0.000 1.191 144 A CA 2.125 54.180 52.037 0.030 0.000 0.638 144 A CB -1.000 18.038 19.000 0.063 0.000 0.823 144 A HN 0.972 nan 8.150 nan 0.000 0.451 145 R N -0.317 120.171 120.500 -0.019 0.000 2.070 145 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 145 R C 2.072 178.346 176.300 -0.044 0.000 1.137 145 R CA 1.891 57.962 56.100 -0.049 0.000 0.945 145 R CB -0.434 29.822 30.300 -0.074 0.000 0.845 145 R HN 0.651 nan 8.270 nan 0.000 0.430 146 E N 0.151 120.336 120.200 -0.026 0.000 2.171 146 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 146 E C 1.952 178.538 176.600 -0.023 0.000 0.997 146 E CA 1.264 57.652 56.400 -0.021 0.000 0.810 146 E CB 0.007 29.703 29.700 -0.007 0.000 0.738 146 E HN 0.342 nan 8.360 nan 0.000 0.467 147 I N 0.875 121.434 120.570 -0.018 0.000 2.072 147 I HA -0.253 3.917 4.170 -0.000 0.000 0.235 147 I C 2.547 178.644 176.117 -0.034 0.000 1.058 147 I CA 1.376 62.667 61.300 -0.016 0.000 1.320 147 I CB -1.571 36.425 38.000 -0.007 0.000 1.047 147 I HN 0.063 nan 8.210 nan 0.000 0.397 148 A N 0.448 123.240 122.820 -0.046 0.000 1.940 148 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 148 A C 2.196 179.702 177.584 -0.130 0.000 1.190 148 A CA 1.888 53.880 52.037 -0.075 0.000 0.647 148 A CB -0.615 18.340 19.000 -0.076 0.000 0.821 148 A HN 0.491 nan 8.150 nan 0.000 0.457 149 E N -0.088 120.029 120.200 -0.138 0.000 1.998 149 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 149 E C 2.054 178.586 176.600 -0.114 0.000 1.003 149 E CA 1.552 57.835 56.400 -0.194 0.000 0.829 149 E CB -0.480 29.156 29.700 -0.108 0.000 0.777 149 E HN 0.675 nan 8.360 nan 0.000 0.460 150 K N 0.680 121.057 120.400 -0.040 0.000 2.059 150 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 150 K C 2.186 178.791 176.600 0.007 0.000 1.050 150 K CA 1.567 57.856 56.287 0.004 0.000 0.927 150 K CB -0.289 32.216 32.500 0.009 0.000 0.714 150 K HN 0.116 nan 8.250 nan 0.000 0.447 151 A N 1.569 124.381 122.820 -0.013 0.000 1.865 151 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 151 A C 2.164 179.749 177.584 0.002 0.000 1.191 151 A CA 1.316 53.354 52.037 0.001 0.000 0.623 151 A CB -0.758 18.236 19.000 -0.010 0.000 0.826 151 A HN 0.256 nan 8.150 nan 0.000 0.444 152 L N -0.618 120.574 121.223 -0.051 0.000 2.043 152 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 152 L C 2.156 179.046 176.870 0.034 0.000 1.075 152 L CA 2.030 56.839 54.840 -0.052 0.000 0.752 152 L CB -0.537 41.375 42.059 -0.246 0.000 0.891 152 L HN 0.387 nan 8.230 nan 0.000 0.432 153 D N -0.203 120.247 120.400 0.083 0.000 2.084 153 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 153 D C 2.221 178.594 176.300 0.122 0.000 0.990 153 D CA 1.075 55.178 54.000 0.171 0.000 0.826 153 D CB -0.112 40.832 40.800 0.240 0.000 0.971 153 D HN 0.176 nan 8.370 nan 0.000 0.453 154 I N 1.314 121.941 120.570 0.096 0.000 2.145 154 I HA -0.311 3.859 4.170 -0.000 0.000 0.244 154 I C 2.417 178.585 176.117 0.084 0.000 1.075 154 I CA 1.153 62.505 61.300 0.086 0.000 1.332 154 I CB -1.352 36.692 38.000 0.073 0.000 1.033 154 I HN -0.082 nan 8.210 nan 0.000 0.410 155 A N 1.209 124.084 122.820 0.092 0.000 1.842 155 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 155 A C 2.529 180.150 177.584 0.060 0.000 1.206 155 A CA 2.306 54.425 52.037 0.136 0.000 0.630 155 A CB -1.599 17.472 19.000 0.119 0.000 0.839 155 A HN 0.437 nan 8.150 nan 0.000 0.447 156 G N -0.665 108.101 108.800 -0.056 0.000 2.532 156 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.222 156 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.222 156 G C 1.035 175.904 174.900 -0.053 0.000 1.102 156 G CA 1.382 46.353 45.100 -0.214 0.000 0.742 156 G HN 0.542 nan 8.290 nan 0.000 0.577 157 D N 0.086 120.524 120.400 0.064 0.000 2.213 157 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 157 D C 2.396 178.697 176.300 0.002 0.000 0.961 157 D CA 0.298 54.373 54.000 0.124 0.000 0.853 157 D CB 0.172 41.048 40.800 0.127 0.000 0.967 157 D HN 0.263 nan 8.370 nan 0.000 0.496 158 I N 0.427 120.954 120.570 -0.072 0.000 2.556 158 I HA -0.027 4.143 4.170 -0.000 0.000 0.251 158 I C 1.226 177.200 176.117 -0.239 0.000 1.105 158 I CA 0.112 61.269 61.300 -0.238 0.000 1.436 158 I CB -0.842 36.843 38.000 -0.526 0.000 1.139 158 I HN -0.026 nan 8.210 nan 0.000 0.438 159 C N 2.374 121.616 119.300 -0.097 0.000 2.566 159 C HA 0.207 4.667 4.460 -0.000 0.000 0.393 159 C C 1.993 176.967 174.990 -0.028 0.000 1.309 159 C CA -0.507 58.535 59.018 0.040 0.000 1.801 159 C CB -0.800 27.088 27.740 0.246 0.000 2.493 159 C HN 0.299 nan 8.230 nan 0.000 0.575 160 I N 4.860 125.345 120.570 -0.142 0.000 2.916 160 I HA -0.017 4.153 4.170 -0.000 0.000 0.267 160 I C 0.859 176.738 176.117 -0.397 0.000 1.263 160 I CA 1.368 62.481 61.300 -0.312 0.000 1.471 160 I CB -0.302 37.412 38.000 -0.477 0.000 1.089 160 I HN 0.777 nan 8.210 nan 0.000 0.468 161 Y N -0.971 119.353 120.300 0.040 0.000 2.555 161 Y HA 0.337 4.887 4.550 -0.000 0.000 0.259 161 Y C 0.557 176.473 175.900 0.026 0.000 1.179 161 Y CA -0.410 57.709 58.100 0.031 0.000 1.230 161 Y CB -0.003 38.476 38.460 0.031 0.000 1.146 161 Y HN -0.149 nan 8.280 nan 0.000 0.526 162 T N 1.259 115.880 114.554 0.112 0.000 2.881 162 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 162 T C -0.344 174.353 174.700 -0.004 0.000 1.000 162 T CA -0.947 61.191 62.100 0.064 0.000 0.978 162 T CB 1.466 70.373 68.868 0.065 0.000 0.997 162 T HN 0.240 nan 8.240 nan 0.000 0.443 163 N N 0.656 119.352 118.700 -0.007 0.000 2.776 163 N HA 0.364 5.104 4.740 -0.000 0.000 0.319 163 N C -0.237 175.152 175.510 -0.202 0.000 1.316 163 N CA -0.706 52.339 53.050 -0.008 0.000 0.890 163 N CB 0.172 38.711 38.487 0.087 0.000 1.165 163 N HN 0.519 nan 8.380 nan 0.000 0.596 164 H N -2.435 116.636 119.070 0.001 0.000 2.486 164 H HA 0.335 4.891 4.556 -0.000 0.000 0.284 164 H C -1.187 173.921 175.328 -0.366 0.000 1.103 164 H CA -0.643 55.311 56.048 -0.157 0.000 1.089 164 H CB -0.381 29.319 29.762 -0.104 0.000 1.603 164 H HN 0.395 nan 8.280 nan 0.000 0.557 165 F N 2.319 122.132 119.950 -0.229 0.000 2.404 165 F HA 0.324 4.851 4.527 -0.000 0.000 0.345 165 F C -0.262 175.435 175.800 -0.172 0.000 1.110 165 F CA -0.572 57.314 58.000 -0.190 0.000 1.130 165 F CB 0.439 39.410 39.000 -0.048 0.000 1.129 165 F HN 0.144 nan 8.300 nan 0.000 0.500 166 H N 2.638 121.312 119.070 -0.661 0.000 2.737 166 H HA 0.574 5.130 4.556 -0.000 0.000 0.358 166 H C -0.806 174.178 175.328 -0.573 0.000 1.187 166 H CA -1.391 54.396 56.048 -0.435 0.000 1.221 166 H CB 1.914 31.535 29.762 -0.236 0.000 1.799 166 H HN 0.503 nan 8.280 nan 0.000 0.568 167 T N 2.319 116.818 114.554 -0.092 0.000 3.566 167 T HA 0.331 4.681 4.350 -0.000 0.000 0.330 167 T C -0.524 174.156 174.700 -0.033 0.000 0.877 167 T CA -0.467 61.593 62.100 -0.066 0.000 1.030 167 T CB 0.060 68.956 68.868 0.046 0.000 1.033 167 T HN 0.217 nan 8.240 nan 0.000 0.463 168 I N 2.211 122.750 120.570 -0.052 0.000 2.562 168 I HA 0.583 4.753 4.170 -0.000 0.000 0.301 168 I C 0.059 176.150 176.117 -0.044 0.000 1.003 168 I CA -0.729 60.538 61.300 -0.055 0.000 1.127 168 I CB 1.446 39.400 38.000 -0.076 0.000 1.304 168 I HN 0.302 nan 8.210 nan 0.000 0.446 169 E N 4.418 124.594 120.200 -0.041 0.000 2.279 169 E HA 0.309 4.659 4.350 -0.000 0.000 0.252 169 E C -0.745 175.832 176.600 -0.038 0.000 0.894 169 E CA -0.394 55.983 56.400 -0.038 0.000 0.785 169 E CB 2.017 31.695 29.700 -0.038 0.000 1.237 169 E HN 0.619 nan 8.360 nan 0.000 0.418 170 E N 2.104 122.274 120.200 -0.051 0.000 2.849 170 E HA 0.597 4.947 4.350 -0.000 0.000 0.257 170 E C -0.972 175.612 176.600 -0.027 0.000 1.306 170 E CA -0.718 55.643 56.400 -0.065 0.000 1.058 170 E CB 0.798 30.418 29.700 -0.135 0.000 1.249 170 E HN 0.144 nan 8.360 nan 0.000 0.638 171 L N 0.294 121.506 121.223 -0.019 0.000 2.735 171 L HA 0.255 4.595 4.340 -0.000 0.000 0.258 171 L C -1.666 175.309 176.870 0.175 0.000 0.920 171 L CA 0.018 54.910 54.840 0.088 0.000 0.958 171 L CB 1.907 44.055 42.059 0.148 0.000 1.499 171 L HN 0.423 nan 8.230 nan 0.000 0.441 172 S N 2.580 118.402 115.700 0.203 0.000 2.532 172 S HA 0.801 5.271 4.470 -0.000 0.000 0.301 172 S C -0.546 174.216 174.600 0.270 0.000 1.083 172 S CA 0.033 58.393 58.200 0.266 0.000 1.025 172 S CB 1.633 64.975 63.200 0.236 0.000 1.056 172 S HN 0.722 nan 8.310 nan 0.000 0.494 173 Y N -0.091 120.265 120.300 0.094 0.000 3.032 173 Y HA 0.488 5.038 4.550 -0.000 0.000 0.232 173 Y C -0.347 175.552 175.900 -0.000 0.000 1.107 173 Y CA -0.785 57.337 58.100 0.037 0.000 1.355 173 Y CB -0.642 37.837 38.460 0.032 0.000 1.413 173 Y HN 0.491 nan 8.280 nan 0.000 0.447 174 K N 0.000 120.227 120.400 -0.288 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 174 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543