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 3ofq_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.686 177.584 0.170 0.000 1.274 1 A CA 0.000 52.151 52.037 0.190 0.000 0.836 1 A CB 0.000 19.203 19.000 0.338 0.000 0.831 2 K N 0.672 121.137 120.400 0.109 0.000 2.569 2 K HA 0.259 4.579 4.320 0.000 0.000 0.193 2 K C 0.916 177.568 176.600 0.086 0.000 1.026 2 K CA 0.386 56.727 56.287 0.089 0.000 1.093 2 K CB 0.099 32.632 32.500 0.056 0.000 0.849 2 K HN 0.553 nan 8.250 nan 0.000 0.509 3 L N -0.285 121.001 121.223 0.104 0.000 2.769 3 L HA 0.091 4.431 4.340 0.000 0.000 0.240 3 L C 1.355 178.319 176.870 0.156 0.000 1.163 3 L CA 0.465 55.365 54.840 0.100 0.000 0.962 3 L CB -0.421 41.632 42.059 -0.011 0.000 1.258 3 L HN 0.317 nan 8.230 nan 0.000 0.513 4 H N 0.913 119.952 119.070 -0.051 0.000 2.321 4 H HA -0.151 4.405 4.556 0.000 0.000 0.300 4 H C 1.312 176.515 175.328 -0.208 0.000 1.087 4 H CA 1.968 57.791 56.048 -0.374 0.000 1.319 4 H CB 0.388 29.871 29.762 -0.466 0.000 1.379 4 H HN 0.128 nan 8.280 nan 0.000 0.501 5 D N -0.869 119.470 120.400 -0.102 0.000 2.363 5 D HA -0.113 4.527 4.640 0.000 0.000 0.226 5 D C 1.021 177.358 176.300 0.063 0.000 1.020 5 D CA 0.177 54.129 54.000 -0.081 0.000 0.892 5 D CB -0.511 40.279 40.800 -0.016 0.000 0.900 5 D HN 0.440 nan 8.370 nan 0.000 0.531 6 Y N -0.184 120.124 120.300 0.013 0.000 2.736 6 Y HA -0.192 4.358 4.550 0.000 0.000 0.298 6 Y C 0.571 176.567 175.900 0.159 0.000 1.156 6 Y CA 0.754 58.910 58.100 0.093 0.000 1.384 6 Y CB -0.487 38.059 38.460 0.143 0.000 0.976 6 Y HN -0.002 nan 8.280 nan 0.000 0.556 7 Y N 0.983 121.242 120.300 -0.068 0.000 2.718 7 Y HA 0.297 4.847 4.550 0.000 0.000 0.322 7 Y C 0.015 175.815 175.900 -0.166 0.000 1.122 7 Y CA -0.369 57.657 58.100 -0.124 0.000 1.348 7 Y CB -0.403 37.962 38.460 -0.159 0.000 1.174 7 Y HN -0.015 nan 8.280 nan 0.000 0.523 8 K N 0.149 120.449 120.400 -0.167 0.000 3.564 8 K HA 0.066 4.386 4.320 0.000 0.000 0.154 8 K C -0.853 175.662 176.600 -0.141 0.000 1.056 8 K CA 0.192 56.375 56.287 -0.173 0.000 0.786 8 K CB 0.127 32.561 32.500 -0.110 0.000 0.802 8 K HN 0.106 nan 8.250 nan 0.000 0.451 9 D N 0.697 120.983 120.400 -0.190 0.000 2.469 9 D HA -0.001 4.639 4.640 0.000 0.000 0.213 9 D C 0.815 177.024 176.300 -0.152 0.000 1.135 9 D CA 0.320 54.234 54.000 -0.143 0.000 0.834 9 D CB 0.706 41.423 40.800 -0.138 0.000 1.009 9 D HN 0.624 nan 8.370 nan 0.000 0.507 10 E N -1.394 118.687 120.200 -0.197 0.000 1.570 10 E HA 0.003 4.353 4.350 0.000 0.000 0.194 10 E C -0.167 176.300 176.600 -0.222 0.000 0.858 10 E CA 0.008 56.303 56.400 -0.174 0.000 1.097 10 E CB 0.053 29.659 29.700 -0.157 0.000 3.858 10 E HN -0.091 nan 8.360 nan 0.000 0.680 11 V N 1.815 121.545 119.914 -0.308 0.000 3.214 11 V HA 0.129 4.249 4.120 0.000 0.000 0.306 11 V C 1.719 177.584 176.094 -0.382 0.000 1.078 11 V CA 0.147 62.198 62.300 -0.416 0.000 1.077 11 V CB 1.490 32.939 31.823 -0.623 0.000 1.121 11 V HN 0.273 nan 8.190 nan 0.000 0.468 12 V N -0.113 119.536 119.914 -0.441 0.000 1.829 12 V HA -0.319 3.801 4.120 0.000 0.000 0.077 12 V C 1.580 177.564 176.094 -0.183 0.000 0.722 12 V CA 2.159 64.275 62.300 -0.308 0.000 1.573 12 V CB -1.836 29.832 31.823 -0.259 0.000 1.665 12 V HN 0.991 nan 8.190 nan 0.000 0.866 13 K N -0.047 120.249 120.400 -0.174 0.000 2.202 13 K HA 0.172 4.492 4.320 0.000 0.000 0.201 13 K C 1.361 177.913 176.600 -0.081 0.000 1.051 13 K CA 0.694 56.918 56.287 -0.104 0.000 0.977 13 K CB -0.001 32.441 32.500 -0.097 0.000 0.792 13 K HN 0.357 nan 8.250 nan 0.000 0.469 14 K N 0.678 121.006 120.400 -0.120 0.000 2.577 14 K HA 0.269 4.589 4.320 0.000 0.000 0.210 14 K C 0.526 177.048 176.600 -0.130 0.000 1.048 14 K CA 0.251 56.484 56.287 -0.090 0.000 1.188 14 K CB 0.443 32.882 32.500 -0.100 0.000 0.910 14 K HN 0.136 nan 8.250 nan 0.000 0.483 15 L N -1.534 119.591 121.223 -0.163 0.000 2.885 15 L HA 0.207 4.547 4.340 0.000 0.000 0.251 15 L C 1.696 178.436 176.870 -0.216 0.000 1.071 15 L CA -0.002 54.670 54.840 -0.278 0.000 0.956 15 L CB 0.043 41.905 42.059 -0.329 0.000 1.483 15 L HN 0.022 nan 8.230 nan 0.000 0.525 16 M N 0.038 119.612 119.600 -0.043 0.000 2.508 16 M HA 0.079 4.559 4.480 0.000 0.000 0.238 16 M C 1.418 177.830 176.300 0.187 0.000 1.210 16 M CA 1.506 56.861 55.300 0.091 0.000 1.231 16 M CB -0.624 31.986 32.600 0.018 0.000 1.201 16 M HN 0.164 nan 8.290 nan 0.000 0.491 17 T N -0.946 113.659 114.554 0.085 0.000 3.467 17 T HA 0.149 4.499 4.350 0.000 0.000 0.232 17 T C 0.714 175.468 174.700 0.090 0.000 0.876 17 T CA -0.096 62.046 62.100 0.070 0.000 0.939 17 T CB -0.041 68.839 68.868 0.021 0.000 1.165 17 T HN 0.379 nan 8.240 nan 0.000 0.615 18 E N 0.531 120.842 120.200 0.186 0.000 2.182 18 E HA 0.143 4.493 4.350 0.000 0.000 0.195 18 E C -0.136 176.638 176.600 0.291 0.000 0.933 18 E CA 0.049 56.572 56.400 0.206 0.000 0.940 18 E CB 0.377 30.201 29.700 0.207 0.000 0.945 18 E HN 0.484 nan 8.360 nan 0.000 0.477 19 F N 1.853 121.913 119.950 0.184 0.000 2.841 19 F HA 0.344 4.871 4.527 0.000 0.000 0.358 19 F C -0.673 174.868 175.800 -0.432 0.000 1.261 19 F CA -0.232 57.736 58.000 -0.053 0.000 1.233 19 F CB -0.016 39.005 39.000 0.035 0.000 1.008 19 F HN 0.074 nan 8.300 nan 0.000 0.507 20 N N 1.879 120.368 118.700 -0.352 0.000 2.681 20 N HA -0.249 4.491 4.740 0.000 0.000 0.265 20 N C -2.162 173.018 175.510 -0.549 0.000 1.157 20 N CA 0.644 53.441 53.050 -0.422 0.000 0.674 20 N CB -1.727 36.451 38.487 -0.515 0.000 0.887 20 N HN 0.399 nan 8.380 nan 0.000 0.557 21 Y N 0.821 121.109 120.300 -0.020 0.000 2.361 21 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 21 Y C 1.153 177.045 175.900 -0.013 0.000 0.965 21 Y CA -1.008 57.090 58.100 -0.004 0.000 1.091 21 Y CB 1.691 40.162 38.460 0.017 0.000 1.182 21 Y HN 0.165 nan 8.280 nan 0.000 0.450 22 N N 0.137 118.903 118.700 0.110 0.000 2.460 22 N HA 0.001 4.741 4.740 0.000 0.000 0.193 22 N C 0.231 175.777 175.510 0.060 0.000 1.080 22 N CA 0.220 53.306 53.050 0.060 0.000 0.869 22 N CB 0.561 39.059 38.487 0.020 0.000 1.201 22 N HN 0.433 nan 8.380 nan 0.000 0.457 23 S N 0.759 116.504 115.700 0.074 0.000 2.533 23 S HA 0.116 4.586 4.470 0.000 0.000 0.282 23 S C 1.596 176.232 174.600 0.059 0.000 1.304 23 S CA -0.341 57.895 58.200 0.061 0.000 1.063 23 S CB 0.739 63.978 63.200 0.065 0.000 0.881 23 S HN -0.034 nan 8.310 nan 0.000 0.493 24 V N 5.951 125.891 119.914 0.043 0.000 2.982 24 V HA -0.171 3.949 4.120 0.000 0.000 0.265 24 V C 1.409 177.532 176.094 0.048 0.000 1.122 24 V CA 1.689 64.011 62.300 0.038 0.000 1.143 24 V CB -0.682 31.159 31.823 0.031 0.000 0.726 24 V HN 0.808 nan 8.190 nan 0.000 0.507 25 M N -1.688 117.945 119.600 0.055 0.000 2.338 25 M HA 0.146 4.626 4.480 0.000 0.000 0.276 25 M C 1.769 178.109 176.300 0.066 0.000 1.057 25 M CA 0.617 55.954 55.300 0.061 0.000 1.079 25 M CB -0.140 32.494 32.600 0.058 0.000 1.547 25 M HN 0.145 nan 8.290 nan 0.000 0.549 26 Q N 1.925 121.771 119.800 0.077 0.000 2.561 26 Q HA -0.004 4.336 4.340 0.000 0.000 0.217 26 Q C -0.244 175.794 176.000 0.063 0.000 0.980 26 Q CA 0.352 56.219 55.803 0.106 0.000 0.927 26 Q CB 0.067 28.903 28.738 0.163 0.000 0.980 26 Q HN 0.434 nan 8.270 nan 0.000 0.525 27 V N -0.328 119.596 119.914 0.017 0.000 2.432 27 V HA 0.414 4.534 4.120 0.000 0.000 0.271 27 V C -2.491 173.612 176.094 0.015 0.000 1.046 27 V CA -2.404 59.861 62.300 -0.059 0.000 0.945 27 V CB 0.774 32.575 31.823 -0.038 0.000 0.992 27 V HN 0.032 nan 8.190 nan 0.000 0.471 28 P HA 0.218 nan 4.420 nan 0.000 0.263 28 P C -0.399 176.978 177.300 0.128 0.000 1.276 28 P CA 0.244 63.370 63.100 0.044 0.000 0.986 28 P CB -0.077 31.626 31.700 0.006 0.000 1.105 29 R N 2.850 123.425 120.500 0.124 0.000 2.419 29 R HA 0.200 4.540 4.340 0.000 0.000 0.305 29 R C 0.507 176.865 176.300 0.097 0.000 1.242 29 R CA -0.729 55.433 56.100 0.103 0.000 1.105 29 R CB -0.109 30.240 30.300 0.082 0.000 1.116 29 R HN 0.318 nan 8.270 nan 0.000 0.523 30 V N -0.111 119.875 119.914 0.121 0.000 3.098 30 V HA -0.048 4.072 4.120 0.000 0.000 0.298 30 V C 0.635 176.794 176.094 0.107 0.000 1.200 30 V CA 0.233 62.602 62.300 0.116 0.000 1.321 30 V CB 0.833 32.760 31.823 0.172 0.000 0.947 30 V HN 0.851 nan 8.190 nan 0.000 0.513 31 E N 1.280 121.502 120.200 0.036 0.000 4.154 31 E HA 0.211 4.561 4.350 0.000 0.000 0.122 31 E C 0.040 176.598 176.600 -0.069 0.000 1.451 31 E CA -0.112 56.275 56.400 -0.021 0.000 0.817 31 E CB -0.020 29.679 29.700 -0.001 0.000 2.055 31 E HN 0.814 nan 8.360 nan 0.000 0.676 32 K N 1.863 122.225 120.400 -0.063 0.000 2.257 32 K HA -0.130 4.190 4.320 0.000 0.000 0.239 32 K C -0.697 175.869 176.600 -0.056 0.000 1.372 32 K CA 0.409 56.657 56.287 -0.065 0.000 1.332 32 K CB -1.509 30.966 32.500 -0.041 0.000 0.739 32 K HN 0.229 nan 8.250 nan 0.000 0.534 33 I N 2.747 123.274 120.570 -0.071 0.000 2.359 33 I HA 0.128 4.298 4.170 0.000 0.000 0.294 33 I C 0.984 177.069 176.117 -0.054 0.000 0.987 33 I CA -0.873 60.410 61.300 -0.028 0.000 1.225 33 I CB 1.874 39.895 38.000 0.035 0.000 1.366 33 I HN 0.357 nan 8.210 nan 0.000 0.466 34 T N 3.995 118.536 114.554 -0.022 0.000 3.286 34 T HA 0.403 4.753 4.350 0.000 0.000 0.237 34 T C 0.265 174.945 174.700 -0.034 0.000 0.969 34 T CA -0.045 62.030 62.100 -0.042 0.000 1.298 34 T CB 0.044 68.896 68.868 -0.026 0.000 1.053 34 T HN 0.362 nan 8.240 nan 0.000 0.402 35 L N 0.856 122.088 121.223 0.015 0.000 2.935 35 L HA -0.135 4.205 4.340 0.000 0.000 0.340 35 L C 0.390 177.269 176.870 0.015 0.000 1.039 35 L CA 1.165 56.026 54.840 0.035 0.000 1.216 35 L CB -0.945 41.138 42.059 0.041 0.000 1.046 35 L HN 0.644 nan 8.230 nan 0.000 0.445 36 N N -1.618 117.097 118.700 0.025 0.000 2.636 36 N HA 0.286 5.026 4.740 0.000 0.000 0.385 36 N C -0.796 174.731 175.510 0.027 0.000 0.550 36 N CA 0.509 53.569 53.050 0.016 0.000 1.910 36 N CB 0.014 38.508 38.487 0.011 0.000 0.994 36 N HN 1.073 nan 8.380 nan 0.000 2.005 37 M N 0.063 119.682 119.600 0.032 0.000 4.047 37 M HA 0.107 4.587 4.480 0.000 0.000 0.157 37 M C -1.241 175.075 176.300 0.027 0.000 1.532 37 M CA 0.467 55.788 55.300 0.035 0.000 1.097 37 M CB -1.031 31.593 32.600 0.040 0.000 1.346 37 M HN 0.573 nan 8.290 nan 0.000 0.190 38 G N 2.879 111.696 108.800 0.028 0.000 2.437 38 G HA2 0.601 4.561 3.960 0.000 0.000 0.319 38 G HA3 0.601 4.561 3.960 0.000 0.000 0.319 38 G C 0.272 175.194 174.900 0.037 0.000 1.158 38 G CA -0.231 44.885 45.100 0.027 0.000 0.899 38 G HN 0.691 nan 8.290 nan 0.000 0.502 39 V N 1.386 121.332 119.914 0.054 0.000 3.048 39 V HA 0.200 4.321 4.120 0.000 0.000 0.241 39 V C 2.562 178.721 176.094 0.108 0.000 1.129 39 V CA 1.547 63.893 62.300 0.075 0.000 1.128 39 V CB -0.608 31.272 31.823 0.096 0.000 0.849 39 V HN 1.237 nan 8.190 nan 0.000 0.475 40 G N 2.074 110.937 108.800 0.105 0.000 2.684 40 G HA2 -0.456 3.504 3.960 0.000 0.000 0.358 40 G HA3 -0.456 3.504 3.960 0.000 0.000 0.358 40 G C 1.173 176.163 174.900 0.150 0.000 1.164 40 G CA 1.496 46.647 45.100 0.084 0.000 0.935 40 G HN 0.555 nan 8.290 nan 0.000 0.574 41 E N 1.706 121.975 120.200 0.115 0.000 1.984 41 E HA -0.014 4.336 4.350 0.000 0.000 0.203 41 E C 2.442 179.137 176.600 0.158 0.000 0.998 41 E CA 2.188 58.665 56.400 0.128 0.000 0.865 41 E CB -1.274 28.476 29.700 0.083 0.000 0.806 41 E HN 2.074 nan 8.360 nan 0.000 0.504 42 A N 1.815 124.687 122.820 0.088 0.000 4.529 42 A HA -0.453 3.867 4.320 0.000 0.000 0.369 42 A C 1.841 179.443 177.584 0.030 0.000 1.648 42 A CA 4.173 56.233 52.037 0.038 0.000 0.786 42 A CB -1.829 17.172 19.000 0.001 0.000 1.518 42 A HN 1.152 nan 8.150 nan 0.000 0.515 43 I N -2.900 117.674 120.570 0.007 0.000 4.725 43 I HA -0.452 3.718 4.170 0.000 0.000 0.048 43 I C 2.018 178.105 176.117 -0.051 0.000 0.627 43 I CA 3.935 65.231 61.300 -0.006 0.000 0.644 43 I CB -1.721 36.411 38.000 0.220 0.000 0.612 43 I HN 2.039 nan 8.210 nan 0.000 0.159 44 A N -1.178 121.643 122.820 0.002 0.000 1.930 44 A HA -0.154 4.166 4.320 0.000 0.000 0.217 44 A C 1.903 179.470 177.584 -0.028 0.000 1.175 44 A CA 2.483 54.516 52.037 -0.006 0.000 0.627 44 A CB -0.725 18.282 19.000 0.011 0.000 0.815 44 A HN 0.828 nan 8.150 nan 0.000 0.443 45 D N -2.638 117.743 120.400 -0.032 0.000 2.527 45 D HA -0.021 4.619 4.640 0.000 0.000 0.249 45 D C 1.344 177.608 176.300 -0.059 0.000 1.029 45 D CA 1.235 55.213 54.000 -0.035 0.000 0.951 45 D CB 0.060 40.848 40.800 -0.020 0.000 1.093 45 D HN 0.040 nan 8.370 nan 0.000 0.464 46 K N -0.715 119.642 120.400 -0.072 0.000 3.564 46 K HA -0.242 4.078 4.320 0.000 0.000 0.278 46 K C 0.918 177.484 176.600 -0.056 0.000 1.048 46 K CA 1.347 57.580 56.287 -0.092 0.000 1.109 46 K CB -1.229 31.187 32.500 -0.140 0.000 1.405 46 K HN 0.148 nan 8.250 nan 0.000 0.452 47 K N 1.615 121.990 120.400 -0.041 0.000 2.555 47 K HA 0.065 4.385 4.320 0.000 0.000 0.193 47 K C 1.800 178.389 176.600 -0.019 0.000 1.032 47 K CA 0.957 57.227 56.287 -0.028 0.000 1.004 47 K CB -0.299 32.187 32.500 -0.024 0.000 0.804 47 K HN 0.596 nan 8.250 nan 0.000 0.496 48 L N -2.665 118.547 121.223 -0.018 0.000 2.102 48 L HA 0.049 4.389 4.340 0.000 0.000 0.202 48 L C 1.130 177.997 176.870 -0.006 0.000 1.076 48 L CA 0.538 55.374 54.840 -0.008 0.000 0.761 48 L CB -0.497 41.562 42.059 -0.000 0.000 0.921 48 L HN -0.095 nan 8.230 nan 0.000 0.444 49 L N -0.381 120.836 121.223 -0.011 0.000 2.529 49 L HA 0.091 4.431 4.340 0.000 0.000 0.223 49 L C 1.860 178.722 176.870 -0.014 0.000 1.113 49 L CA 0.846 55.682 54.840 -0.007 0.000 0.861 49 L CB -1.401 40.656 42.059 -0.003 0.000 1.012 49 L HN 0.295 nan 8.230 nan 0.000 0.461 50 D N 1.235 121.621 120.400 -0.023 0.000 2.224 50 D HA -0.132 4.508 4.640 0.000 0.000 0.205 50 D C 1.093 177.382 176.300 -0.018 0.000 0.965 50 D CA 0.885 54.870 54.000 -0.025 0.000 0.852 50 D CB 0.394 41.175 40.800 -0.032 0.000 0.947 50 D HN 0.292 nan 8.370 nan 0.000 0.494 51 N N -1.034 117.657 118.700 -0.014 0.000 2.184 51 N HA 0.232 4.973 4.740 0.000 0.000 0.206 51 N C 0.810 176.316 175.510 -0.007 0.000 1.151 51 N CA 0.298 53.341 53.050 -0.011 0.000 0.878 51 N CB 0.995 39.475 38.487 -0.011 0.000 1.014 51 N HN 0.042 nan 8.380 nan 0.000 0.512 52 A N 0.114 122.931 122.820 -0.004 0.000 2.063 52 A HA 0.456 4.776 4.320 0.000 0.000 0.211 52 A C 2.006 179.594 177.584 0.006 0.000 1.177 52 A CA 0.776 52.815 52.037 0.002 0.000 0.759 52 A CB -0.228 18.776 19.000 0.007 0.000 0.857 52 A HN 0.194 nan 8.150 nan 0.000 0.468 53 A N -0.218 122.603 122.820 0.002 0.000 2.119 53 A HA 0.337 4.657 4.320 0.000 0.000 0.217 53 A C 2.123 179.707 177.584 0.000 0.000 1.153 53 A CA 1.495 53.533 52.037 0.002 0.000 0.692 53 A CB -0.466 18.532 19.000 -0.004 0.000 0.799 53 A HN 0.875 nan 8.150 nan 0.000 0.458 54 A N -0.806 122.013 122.820 -0.002 0.000 2.081 54 A HA 0.083 4.403 4.320 0.000 0.000 0.214 54 A C 1.500 179.085 177.584 0.001 0.000 1.158 54 A CA 1.151 53.186 52.037 -0.003 0.000 0.724 54 A CB -0.166 18.830 19.000 -0.008 0.000 0.826 54 A HN 0.315 nan 8.150 nan 0.000 0.463 55 D N -0.557 119.844 120.400 0.002 0.000 2.363 55 D HA -0.031 4.609 4.640 0.000 0.000 0.220 55 D C 1.521 177.834 176.300 0.021 0.000 0.994 55 D CA 0.215 54.216 54.000 0.001 0.000 0.890 55 D CB 0.197 40.995 40.800 -0.004 0.000 0.906 55 D HN 0.306 nan 8.370 nan 0.000 0.530 56 L N -0.054 121.188 121.223 0.031 0.000 2.307 56 L HA 0.216 4.556 4.340 0.000 0.000 0.211 56 L C 1.714 178.614 176.870 0.051 0.000 1.099 56 L CA 0.731 55.605 54.840 0.056 0.000 0.816 56 L CB -0.553 41.532 42.059 0.043 0.000 0.952 56 L HN -0.082 nan 8.230 nan 0.000 0.455 57 A N -0.361 122.474 122.820 0.025 0.000 2.209 57 A HA 0.095 4.415 4.320 0.000 0.000 0.212 57 A C 2.319 179.923 177.584 0.033 0.000 1.158 57 A CA 1.113 53.160 52.037 0.016 0.000 0.742 57 A CB -0.397 18.604 19.000 0.001 0.000 0.790 57 A HN 0.497 nan 8.150 nan 0.000 0.472 58 A N 0.618 123.462 122.820 0.040 0.000 1.854 58 A HA -0.000 4.320 4.320 0.000 0.000 0.214 58 A C 1.901 179.552 177.584 0.111 0.000 1.192 58 A CA 1.390 53.453 52.037 0.043 0.000 0.611 58 A CB -0.552 18.445 19.000 -0.004 0.000 0.832 58 A HN 0.497 nan 8.150 nan 0.000 0.442 59 I N -0.310 120.369 120.570 0.181 0.000 2.830 59 I HA -0.039 4.131 4.170 0.000 0.000 0.263 59 I C 1.101 177.408 176.117 0.317 0.000 1.230 59 I CA 0.860 62.376 61.300 0.360 0.000 1.480 59 I CB -0.063 38.240 38.000 0.506 0.000 1.095 59 I HN 0.248 nan 8.210 nan 0.000 0.455 60 S N 1.467 117.252 115.700 0.142 0.000 2.528 60 S HA 0.435 4.905 4.470 0.000 0.000 0.303 60 S C 0.901 175.505 174.600 0.006 0.000 1.123 60 S CA -0.681 57.526 58.200 0.012 0.000 1.138 60 S CB 0.613 63.785 63.200 -0.046 0.000 0.984 60 S HN 0.376 nan 8.310 nan 0.000 0.474 61 G N 4.033 112.846 108.800 0.022 0.000 3.337 61 G HA2 0.169 4.129 3.960 0.000 0.000 0.226 61 G HA3 0.169 4.129 3.960 0.000 0.000 0.226 61 G C 0.397 175.279 174.900 -0.030 0.000 1.295 61 G CA 0.014 45.122 45.100 0.013 0.000 1.427 61 G HN 0.633 nan 8.290 nan 0.000 0.535 62 Q N -0.477 119.293 119.800 -0.051 0.000 3.274 62 Q HA 0.475 4.815 4.340 0.000 0.000 0.303 62 Q C -0.678 175.294 176.000 -0.048 0.000 1.005 62 Q CA -0.975 54.788 55.803 -0.067 0.000 0.831 62 Q CB 0.575 29.247 28.738 -0.111 0.000 1.538 62 Q HN -0.031 nan 8.270 nan 0.000 0.481 63 K N 1.910 122.279 120.400 -0.051 0.000 2.530 63 K HA 0.426 4.746 4.320 0.000 0.000 0.230 63 K C -2.566 174.010 176.600 -0.040 0.000 1.002 63 K CA -1.870 54.394 56.287 -0.038 0.000 1.014 63 K CB 0.253 32.733 32.500 -0.034 0.000 1.286 63 K HN 0.279 nan 8.250 nan 0.000 0.480 64 P HA 0.018 nan 4.420 nan 0.000 0.265 64 P C 0.369 177.654 177.300 -0.026 0.000 1.193 64 P CA -0.107 62.974 63.100 -0.031 0.000 0.765 64 P CB 0.464 32.152 31.700 -0.020 0.000 0.823 65 L N 1.814 123.022 121.223 -0.026 0.000 2.946 65 L HA 0.455 4.795 4.340 0.000 0.000 0.189 65 L C 1.024 177.885 176.870 -0.015 0.000 1.249 65 L CA -0.253 54.574 54.840 -0.021 0.000 1.098 65 L CB -0.171 41.874 42.059 -0.023 0.000 2.064 65 L HN 0.141 nan 8.230 nan 0.000 0.522 66 I N -0.644 119.919 120.570 -0.012 0.000 4.032 66 I HA 0.079 4.249 4.170 0.000 0.000 0.313 66 I C 0.113 176.230 176.117 -0.001 0.000 1.272 66 I CA 1.337 62.632 61.300 -0.008 0.000 1.307 66 I CB 0.328 38.322 38.000 -0.010 0.000 1.155 66 I HN 1.017 nan 8.210 nan 0.000 0.431 67 T N 0.559 115.111 114.554 -0.003 0.000 1.137 67 T HA -0.205 4.145 4.350 0.000 0.000 0.704 67 T C 0.124 174.831 174.700 0.012 0.000 0.977 67 T CA 0.342 62.442 62.100 -0.000 0.000 3.728 67 T CB -1.657 67.209 68.868 -0.003 0.000 2.113 67 T HN 0.278 nan 8.240 nan 0.000 0.377 68 K N 2.527 122.934 120.400 0.011 0.000 2.181 68 K HA 0.773 5.093 4.320 0.000 0.000 0.239 68 K C 1.417 178.033 176.600 0.025 0.000 1.073 68 K CA 0.224 56.526 56.287 0.024 0.000 0.839 68 K CB -0.133 32.377 32.500 0.017 0.000 1.116 68 K HN 0.998 nan 8.250 nan 0.000 0.518 69 A N -0.046 122.794 122.820 0.034 0.000 3.037 69 A HA 0.439 4.759 4.320 0.000 0.000 0.192 69 A C 0.937 178.511 177.584 -0.016 0.000 2.048 69 A CA 0.680 52.720 52.037 0.006 0.000 0.928 69 A CB 0.249 19.250 19.000 0.002 0.000 1.895 69 A HN 0.701 nan 8.150 nan 0.000 0.777 70 R N -3.452 117.027 120.500 -0.035 0.000 4.881 70 R HA 0.115 4.455 4.340 0.000 0.000 0.095 70 R C 1.798 178.077 176.300 -0.035 0.000 0.840 70 R CA 0.274 56.354 56.100 -0.033 0.000 0.670 70 R CB -0.701 29.573 30.300 -0.042 0.000 0.923 70 R HN 0.431 nan 8.270 nan 0.000 0.368 71 K N 1.323 121.693 120.400 -0.049 0.000 2.013 71 K HA -0.187 4.133 4.320 0.000 0.000 0.225 71 K C 0.857 177.441 176.600 -0.026 0.000 1.056 71 K CA 2.880 59.143 56.287 -0.039 0.000 0.971 71 K CB -0.611 31.857 32.500 -0.053 0.000 0.731 71 K HN 0.457 nan 8.250 nan 0.000 0.450 72 S N -3.276 112.403 115.700 -0.035 0.000 2.857 72 S HA -0.124 4.346 4.470 0.000 0.000 0.268 72 S C 0.104 174.704 174.600 0.000 0.000 1.297 72 S CA 0.903 59.093 58.200 -0.017 0.000 1.280 72 S CB -1.617 61.580 63.200 -0.004 0.000 1.562 72 S HN 0.131 nan 8.310 nan 0.000 0.661 73 V N 1.550 121.466 119.914 0.004 0.000 2.955 73 V HA 0.744 4.864 4.120 0.000 0.000 0.379 73 V C 0.523 176.649 176.094 0.053 0.000 1.288 73 V CA 0.389 62.702 62.300 0.022 0.000 1.358 73 V CB -0.141 31.691 31.823 0.016 0.000 1.406 73 V HN 0.741 nan 8.190 nan 0.000 0.569 74 A N -0.011 122.854 122.820 0.075 0.000 2.355 74 A HA 0.761 5.081 4.320 0.000 0.000 0.324 74 A C 1.150 178.852 177.584 0.196 0.000 1.117 74 A CA 0.107 52.267 52.037 0.204 0.000 0.785 74 A CB 1.670 20.802 19.000 0.221 0.000 1.254 74 A HN 0.417 nan 8.150 nan 0.000 0.453 75 G N -0.145 108.760 108.800 0.175 0.000 3.042 75 G HA2 0.263 4.223 3.960 0.000 0.000 0.212 75 G HA3 0.263 4.223 3.960 0.000 0.000 0.212 75 G C 0.732 175.624 174.900 -0.013 0.000 1.166 75 G CA 0.128 45.236 45.100 0.013 0.000 0.767 75 G HN 0.565 nan 8.290 nan 0.000 0.546 76 F N 0.725 120.644 119.950 -0.051 0.000 1.978 76 F HA 0.174 4.701 4.527 0.000 0.000 0.296 76 F C 2.046 177.811 175.800 -0.058 0.000 1.251 76 F CA 1.271 59.237 58.000 -0.056 0.000 1.166 76 F CB 0.043 38.993 39.000 -0.084 0.000 0.965 76 F HN 0.018 nan 8.300 nan 0.000 0.498 77 K N -0.887 119.599 120.400 0.144 0.000 2.625 77 K HA 0.348 4.668 4.320 0.000 0.000 0.190 77 K C -0.766 175.706 176.600 -0.214 0.000 1.174 77 K CA 0.017 56.311 56.287 0.012 0.000 1.103 77 K CB 0.031 32.584 32.500 0.089 0.000 0.900 77 K HN 0.122 nan 8.250 nan 0.000 0.540 78 I N 2.126 122.584 120.570 -0.187 0.000 2.529 78 I HA 0.198 4.368 4.170 0.000 0.000 0.284 78 I C 0.654 176.704 176.117 -0.113 0.000 1.082 78 I CA 0.068 61.200 61.300 -0.280 0.000 1.406 78 I CB 0.778 38.641 38.000 -0.228 0.000 1.405 78 I HN 0.154 nan 8.210 nan 0.000 0.548 79 R N 3.297 123.745 120.500 -0.087 0.000 3.270 79 R HA 0.267 4.607 4.340 0.000 0.000 0.252 79 R C 0.294 176.598 176.300 0.007 0.000 1.331 79 R CA -0.816 55.284 56.100 -0.000 0.000 1.028 79 R CB 0.224 30.558 30.300 0.056 0.000 1.450 79 R HN 0.321 nan 8.270 nan 0.000 0.471 80 Q N 0.619 120.435 119.800 0.028 0.000 1.994 80 Q HA 0.072 4.413 4.340 0.000 0.000 0.198 80 Q C 1.133 177.160 176.000 0.045 0.000 0.976 80 Q CA 2.083 57.901 55.803 0.025 0.000 0.828 80 Q CB -0.733 28.018 28.738 0.021 0.000 0.894 80 Q HN 0.678 nan 8.270 nan 0.000 0.432 81 G N -1.405 107.436 108.800 0.068 0.000 2.608 81 G HA2 0.027 3.987 3.960 0.000 0.000 0.212 81 G HA3 0.027 3.987 3.960 0.000 0.000 0.212 81 G C -1.039 173.970 174.900 0.181 0.000 1.572 81 G CA 0.168 45.321 45.100 0.088 0.000 1.064 81 G HN 0.443 nan 8.290 nan 0.000 0.556 82 Y N -0.008 120.288 120.300 -0.006 0.000 2.823 82 Y HA -0.154 4.396 4.550 0.000 0.000 0.067 82 Y C -1.926 173.966 175.900 -0.013 0.000 1.990 82 Y CA -0.328 57.768 58.100 -0.007 0.000 1.150 82 Y CB -1.731 36.725 38.460 -0.005 0.000 1.811 82 Y HN 0.425 nan 8.280 nan 0.000 0.302 83 P HA 0.054 nan 4.420 nan 0.000 0.271 83 P C 0.691 178.092 177.300 0.168 0.000 1.228 83 P CA 0.417 63.573 63.100 0.094 0.000 0.797 83 P CB 0.998 32.701 31.700 0.005 0.000 0.914 84 I N -1.882 118.741 120.570 0.089 0.000 4.864 84 I HA 0.374 4.544 4.170 0.000 0.000 0.337 84 I C 0.679 176.819 176.117 0.039 0.000 1.283 84 I CA 0.838 62.180 61.300 0.071 0.000 1.350 84 I CB 0.560 38.579 38.000 0.031 0.000 1.412 84 I HN 0.673 nan 8.210 nan 0.000 0.487 85 G N 0.051 108.867 108.800 0.026 0.000 2.566 85 G HA2 0.358 4.318 3.960 0.000 0.000 0.138 85 G HA3 0.358 4.318 3.960 0.000 0.000 0.138 85 G C -1.341 173.562 174.900 0.006 0.000 1.133 85 G CA 0.197 45.307 45.100 0.016 0.000 1.037 85 G HN 0.750 nan 8.290 nan 0.000 0.491 86 C N -0.211 119.089 119.300 0.001 0.000 2.965 86 C HA 0.515 4.975 4.460 0.000 0.000 0.382 86 C C 1.032 176.013 174.990 -0.015 0.000 0.998 86 C CA -0.208 58.804 59.018 -0.009 0.000 1.289 86 C CB -0.194 27.541 27.740 -0.009 0.000 1.592 86 C HN 1.219 nan 8.230 nan 0.000 0.507 87 K N 1.812 122.199 120.400 -0.022 0.000 1.971 87 K HA 0.078 4.398 4.320 0.000 0.000 0.221 87 K C 0.713 177.281 176.600 -0.053 0.000 1.050 87 K CA 1.812 58.080 56.287 -0.031 0.000 0.967 87 K CB -0.463 32.017 32.500 -0.034 0.000 0.733 87 K HN 1.397 nan 8.250 nan 0.000 0.445 88 V N 1.889 121.764 119.914 -0.065 0.000 6.341 88 V HA -0.155 3.965 4.120 0.000 0.000 0.328 88 V C -0.428 175.587 176.094 -0.131 0.000 0.496 88 V CA 0.777 63.020 62.300 -0.095 0.000 0.895 88 V CB -2.607 29.153 31.823 -0.105 0.000 0.869 88 V HN 0.568 nan 8.190 nan 0.000 0.630 89 T N 5.417 119.905 114.554 -0.111 0.000 2.849 89 T HA 0.190 4.540 4.350 0.000 0.000 0.289 89 T C 0.264 174.861 174.700 -0.173 0.000 1.010 89 T CA 0.012 62.038 62.100 -0.123 0.000 1.161 89 T CB 0.267 69.078 68.868 -0.096 0.000 0.989 89 T HN 0.345 nan 8.240 nan 0.000 0.523 90 L N 4.223 125.321 121.223 -0.207 0.000 2.375 90 L HA 0.616 4.956 4.340 0.000 0.000 0.271 90 L C 0.634 177.355 176.870 -0.248 0.000 1.107 90 L CA 0.012 54.692 54.840 -0.266 0.000 0.806 90 L CB 0.750 42.617 42.059 -0.320 0.000 1.146 90 L HN 0.703 nan 8.230 nan 0.000 0.447 91 R N 1.429 121.750 120.500 -0.298 0.000 3.321 91 R HA 0.450 4.790 4.340 0.000 0.000 0.285 91 R C -0.286 175.761 176.300 -0.422 0.000 1.149 91 R CA 0.546 56.435 56.100 -0.353 0.000 1.191 91 R CB 0.884 31.046 30.300 -0.229 0.000 1.276 91 R HN 0.903 nan 8.270 nan 0.000 0.429 92 G N 3.243 111.590 108.800 -0.755 0.000 2.445 92 G HA2 -0.240 3.720 3.960 0.000 0.000 0.212 92 G HA3 -0.240 3.720 3.960 0.000 0.000 0.212 92 G C 0.417 175.029 174.900 -0.479 0.000 1.217 92 G CA 0.015 44.690 45.100 -0.708 0.000 1.002 92 G HN 0.493 nan 8.290 nan 0.000 0.574 93 E N 0.360 120.495 120.200 -0.109 0.000 2.037 93 E HA -0.189 4.161 4.350 0.000 0.000 0.214 93 E C 2.192 178.814 176.600 0.036 0.000 1.041 93 E CA 1.628 58.062 56.400 0.058 0.000 0.872 93 E CB -0.247 29.480 29.700 0.046 0.000 0.785 93 E HN 0.345 nan 8.360 nan 0.000 0.476 94 R N 0.103 120.592 120.500 -0.018 0.000 3.457 94 R HA 0.075 4.415 4.340 0.000 0.000 0.218 94 R C 1.424 177.713 176.300 -0.018 0.000 1.833 94 R CA 0.288 56.394 56.100 0.009 0.000 1.554 94 R CB -0.708 29.575 30.300 -0.029 0.000 1.143 94 R HN 0.337 nan 8.270 nan 0.000 0.557 95 M N -2.309 117.260 119.600 -0.051 0.000 2.741 95 M HA 0.069 4.549 4.480 0.000 0.000 0.211 95 M C 0.615 176.958 176.300 0.071 0.000 1.811 95 M CA 0.176 55.414 55.300 -0.102 0.000 1.185 95 M CB 0.139 32.449 32.600 -0.484 0.000 1.320 95 M HN 0.147 nan 8.290 nan 0.000 0.583 96 W N 1.981 123.354 121.300 0.122 0.000 2.363 96 W HA -0.124 4.536 4.660 0.000 0.000 0.296 96 W C 2.120 178.699 176.519 0.101 0.000 1.212 96 W CA 1.467 58.881 57.345 0.115 0.000 1.260 96 W CB -0.872 28.663 29.460 0.125 0.000 1.131 96 W HN 0.467 nan 8.180 nan 0.000 0.530 97 E N 0.415 120.800 120.200 0.308 0.000 2.442 97 E HA -0.140 4.210 4.350 0.000 0.000 0.195 97 E C 1.784 178.467 176.600 0.139 0.000 1.030 97 E CA 0.364 56.866 56.400 0.169 0.000 0.869 97 E CB -0.682 29.105 29.700 0.146 0.000 0.857 97 E HN 0.245 nan 8.360 nan 0.000 0.505 98 F N 0.448 120.432 119.950 0.056 0.000 2.293 98 F HA 0.003 4.530 4.527 0.000 0.000 0.297 98 F C 1.738 177.578 175.800 0.067 0.000 1.089 98 F CA 0.703 58.727 58.000 0.041 0.000 1.377 98 F CB -0.344 38.669 39.000 0.023 0.000 1.051 98 F HN 0.020 nan 8.300 nan 0.000 0.511 99 F N 1.710 121.526 119.950 -0.223 0.000 2.558 99 F HA 0.063 4.590 4.527 0.000 0.000 0.298 99 F C 2.049 177.671 175.800 -0.297 0.000 1.119 99 F CA 0.958 58.755 58.000 -0.338 0.000 1.451 99 F CB -0.784 38.126 39.000 -0.150 0.000 1.091 99 F HN 0.138 nan 8.300 nan 0.000 0.563 100 E N 0.373 120.375 120.200 -0.331 0.000 2.438 100 E HA -0.057 4.294 4.350 0.000 0.000 0.192 100 E C 1.405 177.791 176.600 -0.358 0.000 1.110 100 E CA 0.031 56.201 56.400 -0.382 0.000 0.893 100 E CB -0.033 29.545 29.700 -0.204 0.000 0.990 100 E HN 0.486 nan 8.360 nan 0.000 0.490 101 R N -0.585 119.654 120.500 -0.434 0.000 2.369 101 R HA 0.194 4.534 4.340 0.000 0.000 0.210 101 R C 0.045 176.094 176.300 -0.419 0.000 0.881 101 R CA -0.303 55.584 56.100 -0.355 0.000 1.031 101 R CB 0.805 30.922 30.300 -0.305 0.000 1.184 101 R HN 0.082 nan 8.270 nan 0.000 0.581 102 L N 2.231 123.120 121.223 -0.556 0.000 2.276 102 L HA 0.219 4.559 4.340 0.000 0.000 0.286 102 L C 0.111 176.659 176.870 -0.536 0.000 1.061 102 L CA -0.221 54.321 54.840 -0.496 0.000 0.807 102 L CB 0.728 42.552 42.059 -0.392 0.000 1.177 102 L HN 0.166 nan 8.230 nan 0.000 0.429 103 I N 3.131 123.472 120.570 -0.381 0.000 6.173 103 I HA -0.295 3.875 4.170 0.000 0.000 0.126 103 I C 0.620 176.559 176.117 -0.298 0.000 1.821 103 I CA 0.760 61.853 61.300 -0.344 0.000 2.040 103 I CB -1.775 35.992 38.000 -0.388 0.000 3.448 103 I HN 0.857 nan 8.210 nan 0.000 0.170 104 T N -1.147 113.256 114.554 -0.251 0.000 3.442 104 T HA 0.463 4.813 4.350 0.000 0.000 0.135 104 T C 1.019 175.634 174.700 -0.141 0.000 0.806 104 T CA 0.388 62.369 62.100 -0.198 0.000 0.810 104 T CB 0.414 69.149 68.868 -0.222 0.000 1.131 104 T HN 0.179 nan 8.240 nan 0.000 0.264 105 I N 1.033 121.529 120.570 -0.123 0.000 4.082 105 I HA 0.430 4.600 4.170 0.000 0.000 0.337 105 I C 1.806 177.895 176.117 -0.047 0.000 1.352 105 I CA 0.121 61.380 61.300 -0.069 0.000 1.097 105 I CB 0.369 38.345 38.000 -0.041 0.000 1.048 105 I HN 0.332 nan 8.210 nan 0.000 0.393 106 A N 0.760 123.525 122.820 -0.092 0.000 2.229 106 A HA 0.143 4.463 4.320 0.000 0.000 0.211 106 A C 1.937 179.465 177.584 -0.094 0.000 1.193 106 A CA 0.635 52.622 52.037 -0.084 0.000 0.879 106 A CB -0.032 18.851 19.000 -0.196 0.000 0.911 106 A HN 0.226 nan 8.150 nan 0.000 0.492 107 V N -3.725 116.133 119.914 -0.093 0.000 3.590 107 V HA 0.140 4.260 4.120 0.000 0.000 0.265 107 V C -0.866 175.249 176.094 0.035 0.000 1.239 107 V CA 0.408 62.709 62.300 0.002 0.000 1.117 107 V CB -0.904 30.904 31.823 -0.026 0.000 0.818 107 V HN 0.162 nan 8.190 nan 0.000 0.451 108 P HA -0.141 nan 4.420 nan 0.000 0.216 108 P C 0.792 178.112 177.300 0.033 0.000 1.153 108 P CA 1.301 64.391 63.100 -0.017 0.000 0.858 108 P CB -0.167 31.516 31.700 -0.028 0.000 0.789 109 R N 1.182 121.701 120.500 0.031 0.000 2.488 109 R HA 0.055 4.395 4.340 0.000 0.000 0.306 109 R C 0.472 176.812 176.300 0.067 0.000 1.271 109 R CA -0.058 56.061 56.100 0.032 0.000 1.022 109 R CB -0.697 29.608 30.300 0.008 0.000 1.054 109 R HN 0.234 nan 8.270 nan 0.000 0.500 110 I N 0.441 121.071 120.570 0.099 0.000 2.472 110 I HA 0.183 4.353 4.170 0.000 0.000 0.290 110 I C 0.492 176.607 176.117 -0.005 0.000 1.016 110 I CA -0.545 60.840 61.300 0.142 0.000 1.348 110 I CB 1.467 39.625 38.000 0.263 0.000 1.417 110 I HN 0.391 nan 8.210 nan 0.000 0.521 111 R N 2.565 122.987 120.500 -0.130 0.000 2.161 111 R HA 0.133 4.473 4.340 0.000 0.000 0.213 111 R C -0.338 175.898 176.300 -0.107 0.000 1.055 111 R CA 0.689 56.711 56.100 -0.130 0.000 0.996 111 R CB -0.068 30.120 30.300 -0.187 0.000 0.901 111 R HN 0.764 nan 8.270 nan 0.000 0.456 112 D N -2.451 117.874 120.400 -0.125 0.000 4.476 112 D HA 0.014 4.654 4.640 0.000 0.000 0.114 112 D C -0.663 175.626 176.300 -0.018 0.000 0.602 112 D CA -0.196 53.772 54.000 -0.053 0.000 0.653 112 D CB -0.893 39.873 40.800 -0.058 0.000 1.615 112 D HN -0.072 nan 8.370 nan 0.000 0.382 113 F N 0.931 120.873 119.950 -0.012 0.000 2.460 113 F HA 0.145 4.672 4.527 0.000 0.000 0.292 113 F C 2.206 178.004 175.800 -0.003 0.000 1.280 113 F CA 1.621 59.613 58.000 -0.013 0.000 1.306 113 F CB 0.479 39.462 39.000 -0.029 0.000 1.316 113 F HN 0.061 nan 8.300 nan 0.000 0.523 114 R N -1.282 119.424 120.500 0.343 0.000 1.904 114 R HA -0.082 4.258 4.340 0.000 0.000 0.259 114 R C -0.563 175.831 176.300 0.156 0.000 0.534 114 R CA 0.576 56.770 56.100 0.158 0.000 1.597 114 R CB -1.612 28.754 30.300 0.111 0.000 1.413 114 R HN 1.002 nan 8.270 nan 0.000 0.415 115 G N 1.516 110.445 108.800 0.214 0.000 2.460 115 G HA2 0.447 4.407 3.960 0.000 0.000 0.299 115 G HA3 0.447 4.407 3.960 0.000 0.000 0.299 115 G C -0.551 174.471 174.900 0.204 0.000 1.592 115 G CA -0.362 44.851 45.100 0.188 0.000 1.008 115 G HN 0.051 nan 8.290 nan 0.000 0.513 116 L N 1.360 122.756 121.223 0.287 0.000 2.448 116 L HA 0.738 5.078 4.340 0.000 0.000 0.184 116 L C 1.091 178.067 176.870 0.178 0.000 1.310 116 L CA 0.685 55.646 54.840 0.201 0.000 2.940 116 L CB 0.064 42.306 42.059 0.304 0.000 2.857 116 L HN 0.497 nan 8.230 nan 0.000 1.053 117 S N -2.457 113.382 115.700 0.233 0.000 2.536 117 S HA 0.716 5.186 4.470 0.000 0.000 0.271 117 S C -0.488 174.366 174.600 0.423 0.000 1.134 117 S CA -0.139 58.213 58.200 0.254 0.000 0.897 117 S CB 1.548 64.859 63.200 0.184 0.000 1.094 117 S HN 0.657 nan 8.310 nan 0.000 0.473 118 A N 2.988 126.045 122.820 0.394 0.000 2.635 118 A HA 0.387 4.707 4.320 0.000 0.000 0.279 118 A C -0.265 177.532 177.584 0.355 0.000 1.122 118 A CA -0.390 51.953 52.037 0.511 0.000 0.965 118 A CB -0.047 19.103 19.000 0.249 0.000 1.221 118 A HN 0.647 nan 8.150 nan 0.000 0.566 119 K N 0.194 120.739 120.400 0.242 0.000 2.268 119 K HA 0.656 4.977 4.320 0.000 0.000 0.276 119 K C -0.337 176.318 176.600 0.091 0.000 1.080 119 K CA -0.071 56.300 56.287 0.141 0.000 0.910 119 K CB 1.018 33.584 32.500 0.110 0.000 1.163 119 K HN 0.043 nan 8.250 nan 0.000 0.465 120 S N 4.094 119.769 115.700 -0.041 0.000 2.486 120 S HA 0.243 4.713 4.470 0.000 0.000 0.184 120 S C -1.276 173.102 174.600 -0.370 0.000 0.774 120 S CA -1.060 57.039 58.200 -0.167 0.000 0.995 120 S CB -0.613 62.493 63.200 -0.156 0.000 1.427 120 S HN 0.558 nan 8.310 nan 0.000 0.398 121 F N 2.281 122.059 119.950 -0.288 0.000 2.399 121 F HA 0.981 5.508 4.527 0.000 0.000 0.328 121 F C 0.302 176.003 175.800 -0.166 0.000 1.084 121 F CA -0.293 57.556 58.000 -0.251 0.000 1.053 121 F CB 0.845 39.760 39.000 -0.143 0.000 1.209 121 F HN 0.324 nan 8.300 nan 0.000 0.502 122 D N 0.847 121.126 120.400 -0.201 0.000 4.991 122 D HA 0.301 4.941 4.640 0.000 0.000 0.326 122 D C 0.492 176.763 176.300 -0.048 0.000 1.824 122 D CA 0.319 54.180 54.000 -0.232 0.000 0.989 122 D CB 0.113 40.769 40.800 -0.240 0.000 1.588 122 D HN 0.694 nan 8.370 nan 0.000 0.697 123 G N -0.276 108.499 108.800 -0.042 0.000 2.485 123 G HA2 0.178 4.138 3.960 0.000 0.000 0.192 123 G HA3 0.178 4.138 3.960 0.000 0.000 0.192 123 G C -0.196 174.716 174.900 0.021 0.000 1.368 123 G CA -0.131 44.970 45.100 0.003 0.000 0.685 123 G HN 0.095 nan 8.290 nan 0.000 0.608 124 R N 1.016 121.523 120.500 0.012 0.000 3.559 124 R HA 0.476 4.816 4.340 0.000 0.000 0.273 124 R C 0.141 176.461 176.300 0.033 0.000 1.423 124 R CA 0.223 56.339 56.100 0.027 0.000 1.581 124 R CB 0.548 30.860 30.300 0.020 0.000 1.338 124 R HN 0.619 nan 8.270 nan 0.000 0.667 125 G N 2.175 111.010 108.800 0.058 0.000 2.587 125 G HA2 -0.232 3.728 3.960 0.000 0.000 0.274 125 G HA3 -0.232 3.728 3.960 0.000 0.000 0.274 125 G C -0.288 174.652 174.900 0.065 0.000 1.046 125 G CA -0.592 44.560 45.100 0.086 0.000 1.308 125 G HN 0.589 nan 8.290 nan 0.000 0.529 126 N N 0.152 118.884 118.700 0.052 0.000 2.480 126 N HA 0.146 4.886 4.740 0.000 0.000 0.281 126 N C -0.386 175.087 175.510 -0.061 0.000 1.381 126 N CA -0.258 52.774 53.050 -0.029 0.000 0.903 126 N CB 0.423 38.842 38.487 -0.114 0.000 1.274 126 N HN 0.531 nan 8.380 nan 0.000 0.505 127 Y N 1.041 121.350 120.300 0.015 0.000 2.667 127 Y HA 0.168 4.718 4.550 0.000 0.000 0.340 127 Y C 0.694 176.640 175.900 0.075 0.000 1.303 127 Y CA 0.016 58.156 58.100 0.066 0.000 1.769 127 Y CB 0.023 38.530 38.460 0.078 0.000 1.804 127 Y HN -0.153 nan 8.280 nan 0.000 0.451 128 S N 3.748 119.536 115.700 0.148 0.000 2.528 128 S HA 0.203 4.673 4.470 0.000 0.000 0.277 128 S C 0.542 175.255 174.600 0.188 0.000 1.297 128 S CA -0.686 57.598 58.200 0.139 0.000 1.052 128 S CB 0.172 63.411 63.200 0.065 0.000 0.917 128 S HN 0.657 nan 8.310 nan 0.000 0.492 129 M N 1.888 121.613 119.600 0.208 0.000 3.371 129 M HA 0.446 4.926 4.480 0.000 0.000 0.212 129 M C 0.412 176.775 176.300 0.106 0.000 1.200 129 M CA -0.794 54.622 55.300 0.192 0.000 1.211 129 M CB -0.235 32.512 32.600 0.244 0.000 1.210 129 M HN 0.493 nan 8.290 nan 0.000 0.601 130 G N 1.723 110.573 108.800 0.082 0.000 2.428 130 G HA2 0.317 4.277 3.960 0.000 0.000 0.290 130 G HA3 0.317 4.277 3.960 0.000 0.000 0.290 130 G C 0.990 175.908 174.900 0.029 0.000 0.996 130 G CA -0.224 44.907 45.100 0.052 0.000 1.406 130 G HN 0.754 nan 8.290 nan 0.000 0.445 131 V N 1.982 121.906 119.914 0.017 0.000 2.363 131 V HA -0.335 3.785 4.120 0.000 0.000 0.254 131 V C 2.134 178.222 176.094 -0.011 0.000 1.074 131 V CA 2.266 64.558 62.300 -0.013 0.000 1.069 131 V CB -0.896 30.921 31.823 -0.011 0.000 0.659 131 V HN 0.950 nan 8.190 nan 0.000 0.455 132 R N -0.663 119.843 120.500 0.010 0.000 3.953 132 R HA -0.205 4.135 4.340 0.000 0.000 0.448 132 R C 0.343 176.648 176.300 0.009 0.000 1.016 132 R CA 1.649 57.754 56.100 0.009 0.000 1.398 132 R CB -0.988 29.312 30.300 -0.000 0.000 2.021 132 R HN 0.725 nan 8.270 nan 0.000 0.538 133 E N 0.629 120.835 120.200 0.010 0.000 2.616 133 E HA 0.009 4.359 4.350 0.000 0.000 0.347 133 E C -1.095 175.526 176.600 0.035 0.000 1.058 133 E CA -0.143 56.268 56.400 0.018 0.000 0.668 133 E CB 0.423 30.122 29.700 -0.002 0.000 1.401 133 E HN 0.290 nan 8.360 nan 0.000 0.400 134 Q N 1.012 120.867 119.800 0.092 0.000 2.469 134 Q HA 0.239 4.579 4.340 0.000 0.000 0.279 134 Q C 0.258 176.377 176.000 0.198 0.000 1.097 134 Q CA 0.405 56.331 55.803 0.204 0.000 0.951 134 Q CB 0.267 29.256 28.738 0.417 0.000 1.297 134 Q HN 0.350 nan 8.270 nan 0.000 0.465 135 I N 1.674 122.438 120.570 0.325 0.000 2.833 135 I HA 0.223 4.393 4.170 0.000 0.000 0.286 135 I C -0.002 176.221 176.117 0.176 0.000 1.287 135 I CA -0.372 61.033 61.300 0.175 0.000 1.046 135 I CB 0.013 38.059 38.000 0.077 0.000 1.612 135 I HN 0.679 nan 8.210 nan 0.000 0.585 136 I N 2.420 122.949 120.570 -0.069 0.000 4.872 136 I HA -0.402 3.768 4.170 0.000 0.000 0.039 136 I C 1.055 176.801 176.117 -0.619 0.000 0.634 136 I CA 1.847 62.906 61.300 -0.402 0.000 0.359 136 I CB -2.009 35.614 38.000 -0.627 0.000 0.407 136 I HN 0.724 nan 8.210 nan 0.000 0.151 137 F N -0.213 119.568 119.950 -0.282 0.000 1.408 137 F HA -0.152 4.375 4.527 0.000 0.000 0.094 137 F C -2.325 173.512 175.800 0.061 0.000 0.204 137 F CA -0.646 57.291 58.000 -0.106 0.000 0.334 137 F CB -2.621 36.339 39.000 -0.068 0.000 0.737 137 F HN 0.301 nan 8.300 nan 0.000 0.661 138 P HA -0.028 nan 4.420 nan 0.000 0.261 138 P C -0.201 177.173 177.300 0.123 0.000 1.133 138 P CA 1.226 64.456 63.100 0.216 0.000 0.756 138 P CB 0.387 32.205 31.700 0.196 0.000 0.726 139 E N 2.049 122.314 120.200 0.108 0.000 2.398 139 E HA 0.178 4.528 4.350 0.000 0.000 0.280 139 E C -0.779 175.793 176.600 -0.047 0.000 1.122 139 E CA -0.648 55.766 56.400 0.024 0.000 0.873 139 E CB 0.963 30.670 29.700 0.012 0.000 1.294 139 E HN 0.199 nan 8.360 nan 0.000 0.435 140 I N 2.637 123.174 120.570 -0.055 0.000 2.213 140 I HA 0.121 4.291 4.170 0.000 0.000 0.295 140 I C -0.500 175.547 176.117 -0.117 0.000 1.172 140 I CA 0.316 61.566 61.300 -0.083 0.000 1.443 140 I CB -0.312 37.658 38.000 -0.050 0.000 1.491 140 I HN 0.355 nan 8.210 nan 0.000 0.652 141 D N 3.634 123.904 120.400 -0.217 0.000 3.358 141 D HA -0.176 4.464 4.640 0.000 0.000 0.249 141 D C 0.119 176.321 176.300 -0.162 0.000 1.025 141 D CA 0.412 54.268 54.000 -0.240 0.000 0.981 141 D CB -0.692 40.029 40.800 -0.132 0.000 0.973 141 D HN 0.596 nan 8.370 nan 0.000 0.421 142 Y N -0.888 119.371 120.300 -0.069 0.000 2.473 142 Y HA 0.358 4.908 4.550 0.000 0.000 0.329 142 Y C 1.321 177.177 175.900 -0.073 0.000 1.207 142 Y CA -0.401 57.641 58.100 -0.097 0.000 1.266 142 Y CB -0.219 38.158 38.460 -0.138 0.000 1.091 142 Y HN -0.012 nan 8.280 nan 0.000 0.501 143 D N 0.568 121.043 120.400 0.124 0.000 2.369 143 D HA -0.003 4.637 4.640 0.000 0.000 0.211 143 D C 1.757 178.080 176.300 0.039 0.000 1.077 143 D CA 0.448 54.508 54.000 0.099 0.000 0.842 143 D CB 0.371 41.202 40.800 0.051 0.000 0.947 143 D HN 0.548 nan 8.370 nan 0.000 0.509 144 K N 0.260 120.672 120.400 0.019 0.000 2.029 144 K HA 0.056 4.376 4.320 0.000 0.000 0.205 144 K C 1.428 178.031 176.600 0.005 0.000 1.042 144 K CA 1.056 57.346 56.287 0.003 0.000 0.949 144 K CB -1.167 31.327 32.500 -0.010 0.000 0.740 144 K HN -0.022 nan 8.250 nan 0.000 0.442 145 V N -0.072 119.844 119.914 0.003 0.000 1.417 145 V HA -0.337 3.783 4.120 0.000 0.000 0.104 145 V C -0.414 175.677 176.094 -0.006 0.000 1.796 145 V CA 1.532 63.827 62.300 -0.008 0.000 2.527 145 V CB -1.287 30.530 31.823 -0.009 0.000 0.909 145 V HN 0.648 nan 8.190 nan 0.000 0.284 146 D N -1.027 119.370 120.400 -0.005 0.000 3.225 146 D HA 0.439 5.079 4.640 0.000 0.000 0.294 146 D C 0.505 176.806 176.300 0.002 0.000 1.306 146 D CA -0.003 53.997 54.000 -0.001 0.000 1.019 146 D CB 0.316 41.116 40.800 0.000 0.000 1.344 146 D HN 0.978 nan 8.370 nan 0.000 0.615 147 R N 1.085 121.588 120.500 0.005 0.000 4.054 147 R HA 0.285 4.625 4.340 0.000 0.000 0.227 147 R C 0.119 176.425 176.300 0.009 0.000 1.902 147 R CA -0.175 55.929 56.100 0.007 0.000 1.590 147 R CB -1.550 28.755 30.300 0.009 0.000 1.245 147 R HN 0.451 nan 8.270 nan 0.000 0.647 148 V N -2.071 117.848 119.914 0.007 0.000 3.532 148 V HA -0.181 3.939 4.120 0.000 0.000 0.505 148 V C -1.202 174.904 176.094 0.020 0.000 0.682 148 V CA 0.175 62.482 62.300 0.011 0.000 2.056 148 V CB -0.244 31.586 31.823 0.011 0.000 2.484 148 V HN 0.605 nan 8.190 nan 0.000 0.509 149 R N 3.507 124.025 120.500 0.030 0.000 3.084 149 R HA 1.028 5.368 4.340 0.000 0.000 0.234 149 R C 0.419 176.755 176.300 0.060 0.000 1.433 149 R CA -0.161 55.965 56.100 0.043 0.000 1.053 149 R CB 1.627 31.954 30.300 0.046 0.000 1.449 149 R HN 2.545 nan 8.270 nan 0.000 0.505 150 G N 0.146 108.987 108.800 0.069 0.000 2.340 150 G HA2 0.393 4.353 3.960 0.000 0.000 0.300 150 G HA3 0.393 4.353 3.960 0.000 0.000 0.300 150 G C -1.788 173.150 174.900 0.063 0.000 1.488 150 G CA -0.591 44.552 45.100 0.072 0.000 0.878 150 G HN 0.418 nan 8.290 nan 0.000 0.618 151 L N -1.681 119.580 121.223 0.063 0.000 2.765 151 L HA 0.791 5.131 4.340 0.000 0.000 0.263 151 L C -1.431 175.470 176.870 0.051 0.000 1.068 151 L CA -1.061 53.812 54.840 0.055 0.000 0.903 151 L CB 1.195 43.293 42.059 0.065 0.000 1.512 151 L HN 0.751 nan 8.230 nan 0.000 0.404 152 D N 0.938 121.364 120.400 0.043 0.000 2.255 152 D HA 0.583 5.223 4.640 0.000 0.000 0.249 152 D C -0.270 176.064 176.300 0.057 0.000 1.078 152 D CA -0.137 53.888 54.000 0.042 0.000 0.896 152 D CB 2.168 42.982 40.800 0.024 0.000 1.194 152 D HN 0.568 nan 8.370 nan 0.000 0.429 153 I N 0.871 121.484 120.570 0.070 0.000 2.497 153 I HA 0.210 4.380 4.170 0.000 0.000 0.284 153 I C -0.415 175.754 176.117 0.086 0.000 1.060 153 I CA -0.655 60.701 61.300 0.093 0.000 1.071 153 I CB 2.001 40.079 38.000 0.130 0.000 1.216 153 I HN 0.186 nan 8.210 nan 0.000 0.442 154 T N 5.069 119.659 114.554 0.060 0.000 2.940 154 T HA 0.543 4.893 4.350 0.000 0.000 0.288 154 T C 0.802 175.523 174.700 0.034 0.000 1.033 154 T CA -0.312 61.814 62.100 0.044 0.000 1.033 154 T CB 2.535 71.412 68.868 0.014 0.000 1.079 154 T HN 0.343 nan 8.240 nan 0.000 0.496 155 I N -0.024 120.560 120.570 0.023 0.000 3.445 155 I HA 0.132 4.302 4.170 0.000 0.000 0.288 155 I C 0.775 176.888 176.117 -0.006 0.000 1.198 155 I CA 0.127 61.423 61.300 -0.008 0.000 1.417 155 I CB -0.491 37.492 38.000 -0.027 0.000 1.205 155 I HN 0.763 nan 8.210 nan 0.000 0.448 156 T N 2.648 117.207 114.554 0.008 0.000 2.781 156 T HA -0.122 4.228 4.350 0.000 0.000 0.476 156 T C 0.254 174.963 174.700 0.015 0.000 0.785 156 T CA 0.848 62.953 62.100 0.007 0.000 2.497 156 T CB -1.768 67.096 68.868 -0.006 0.000 1.663 156 T HN 0.643 nan 8.240 nan 0.000 0.547 157 T N -1.626 112.947 114.554 0.030 0.000 2.952 157 T HA 0.660 5.010 4.350 0.000 0.000 0.286 157 T C 1.354 176.080 174.700 0.044 0.000 1.024 157 T CA -0.326 61.800 62.100 0.042 0.000 1.029 157 T CB 1.790 70.690 68.868 0.054 0.000 1.094 157 T HN 0.543 nan 8.240 nan 0.000 0.515 158 T N -1.107 113.477 114.554 0.050 0.000 3.509 158 T HA 0.378 4.728 4.350 0.000 0.000 0.250 158 T C 0.758 175.489 174.700 0.052 0.000 1.076 158 T CA -0.320 61.809 62.100 0.049 0.000 0.966 158 T CB -1.083 67.818 68.868 0.054 0.000 1.046 158 T HN 0.955 nan 8.240 nan 0.000 0.591 159 A N 1.877 124.727 122.820 0.051 0.000 2.404 159 A HA 0.453 4.773 4.320 0.000 0.000 0.273 159 A C 1.393 179.015 177.584 0.063 0.000 1.144 159 A CA -0.811 51.258 52.037 0.054 0.000 0.806 159 A CB 0.408 19.440 19.000 0.053 0.000 1.080 159 A HN 0.605 nan 8.150 nan 0.000 0.509 160 K N 2.026 122.472 120.400 0.076 0.000 2.103 160 K HA -0.050 4.270 4.320 0.000 0.000 0.207 160 K C 0.866 177.507 176.600 0.069 0.000 1.048 160 K CA 1.711 58.042 56.287 0.074 0.000 0.930 160 K CB -0.270 32.284 32.500 0.090 0.000 0.716 160 K HN 0.458 nan 8.250 nan 0.000 0.444 161 S N -0.915 114.831 115.700 0.077 0.000 2.599 161 S HA 0.254 4.724 4.470 0.000 0.000 0.294 161 S C -0.451 174.201 174.600 0.087 0.000 1.094 161 S CA -0.910 57.334 58.200 0.073 0.000 0.931 161 S CB 1.520 64.761 63.200 0.067 0.000 1.093 161 S HN 0.146 nan 8.310 nan 0.000 0.488 162 D N 1.426 121.888 120.400 0.103 0.000 2.347 162 D HA -0.001 4.639 4.640 0.000 0.000 0.213 162 D C 1.564 177.984 176.300 0.200 0.000 0.985 162 D CA 0.417 54.524 54.000 0.177 0.000 0.879 162 D CB 0.047 40.925 40.800 0.129 0.000 0.919 162 D HN 0.795 nan 8.370 nan 0.000 0.526 163 E N 1.058 121.319 120.200 0.102 0.000 2.114 163 E HA -0.246 4.104 4.350 0.000 0.000 0.199 163 E C 0.922 177.526 176.600 0.006 0.000 1.008 163 E CA 1.255 57.678 56.400 0.038 0.000 0.810 163 E CB 0.191 29.886 29.700 -0.009 0.000 0.739 163 E HN 0.161 nan 8.360 nan 0.000 0.456 164 E N -0.971 119.244 120.200 0.025 0.000 2.478 164 E HA 0.062 4.412 4.350 0.000 0.000 0.194 164 E C 1.560 178.150 176.600 -0.016 0.000 1.045 164 E CA 0.469 56.868 56.400 -0.002 0.000 0.868 164 E CB 0.265 29.983 29.700 0.031 0.000 0.885 164 E HN 0.411 nan 8.360 nan 0.000 0.505 165 G N 2.105 110.927 108.800 0.037 0.000 2.442 165 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 165 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 165 G C 1.482 176.286 174.900 -0.160 0.000 1.141 165 G CA 0.874 45.982 45.100 0.014 0.000 0.763 165 G HN 0.281 nan 8.290 nan 0.000 0.554 166 R N 0.347 120.696 120.500 -0.252 0.000 2.237 166 R HA 0.285 4.625 4.340 0.000 0.000 0.219 166 R C 2.389 178.634 176.300 -0.093 0.000 1.080 166 R CA 1.120 57.073 56.100 -0.245 0.000 0.995 166 R CB -0.373 29.698 30.300 -0.381 0.000 0.875 166 R HN 0.267 nan 8.270 nan 0.000 0.462 167 A N 1.225 123.984 122.820 -0.101 0.000 2.030 167 A HA 0.108 4.428 4.320 0.000 0.000 0.215 167 A C 1.971 179.473 177.584 -0.136 0.000 1.164 167 A CA 0.257 52.233 52.037 -0.101 0.000 0.697 167 A CB 0.027 18.970 19.000 -0.096 0.000 0.827 167 A HN 0.164 nan 8.150 nan 0.000 0.457 168 L N -0.901 120.253 121.223 -0.116 0.000 2.240 168 L HA 0.029 4.369 4.340 0.000 0.000 0.211 168 L C 1.238 177.999 176.870 -0.182 0.000 1.106 168 L CA 0.886 55.654 54.840 -0.119 0.000 0.793 168 L CB -0.263 41.784 42.059 -0.022 0.000 0.927 168 L HN 0.215 nan 8.230 nan 0.000 0.446 169 L N -0.833 120.332 121.223 -0.096 0.000 2.653 169 L HA 0.216 4.556 4.340 0.000 0.000 0.232 169 L C 1.889 178.786 176.870 0.045 0.000 1.169 169 L CA 0.478 55.324 54.840 0.009 0.000 0.951 169 L CB -1.218 40.785 42.059 -0.094 0.000 1.181 169 L HN 0.115 nan 8.230 nan 0.000 0.460 170 A N -0.851 121.920 122.820 -0.082 0.000 2.095 170 A HA 0.298 4.618 4.320 0.000 0.000 0.212 170 A C 2.395 179.878 177.584 -0.169 0.000 1.162 170 A CA 0.910 52.904 52.037 -0.072 0.000 0.753 170 A CB -0.095 18.854 19.000 -0.086 0.000 0.840 170 A HN 0.298 nan 8.150 nan 0.000 0.468 171 A N -0.178 122.414 122.820 -0.381 0.000 1.898 171 A HA 0.258 4.578 4.320 0.000 0.000 0.216 171 A C 0.378 177.759 177.584 -0.337 0.000 1.181 171 A CA 0.685 52.395 52.037 -0.546 0.000 0.620 171 A CB -0.427 18.032 19.000 -0.901 0.000 0.819 171 A HN 0.481 nan 8.150 nan 0.000 0.442 172 F N 0.088 120.182 119.950 0.239 0.000 2.427 172 F HA 0.441 4.968 4.527 0.000 0.000 0.348 172 F C -0.384 175.567 175.800 0.250 0.000 1.125 172 F CA -2.424 55.766 58.000 0.318 0.000 0.989 172 F CB 0.275 39.591 39.000 0.526 0.000 1.165 172 F HN -0.093 nan 8.300 nan 0.000 0.442 173 D N 3.142 123.714 120.400 0.287 0.000 2.433 173 D HA -0.074 4.566 4.640 0.000 0.000 0.274 173 D C -0.891 175.509 176.300 0.167 0.000 1.344 173 D CA 0.717 54.822 54.000 0.176 0.000 0.989 173 D CB -0.124 40.727 40.800 0.086 0.000 1.116 173 D HN 0.354 nan 8.370 nan 0.000 0.533 174 F N 5.256 125.216 119.950 0.016 0.000 2.408 174 F HA 0.313 4.840 4.527 0.000 0.000 0.344 174 F C -1.095 174.577 175.800 -0.213 0.000 1.112 174 F CA -1.997 55.903 58.000 -0.166 0.000 1.096 174 F CB 1.276 40.002 39.000 -0.457 0.000 1.129 174 F HN 0.304 nan 8.300 nan 0.000 0.486 175 P HA -0.237 nan 4.420 nan 0.000 0.213 175 P C 0.962 178.350 177.300 0.146 0.000 1.176 175 P CA 1.561 64.568 63.100 -0.155 0.000 0.919 175 P CB 0.120 31.729 31.700 -0.151 0.000 0.791 176 F N -1.911 118.211 119.950 0.287 0.000 3.078 176 F HA -0.302 4.225 4.527 0.000 0.000 0.250 176 F C 1.238 177.155 175.800 0.195 0.000 1.463 176 F CA 1.169 59.339 58.000 0.285 0.000 1.788 176 F CB -1.115 38.024 39.000 0.232 0.000 0.886 176 F HN 0.061 nan 8.300 nan 0.000 0.305 177 R N 0.824 121.570 120.500 0.409 0.000 2.808 177 R HA 0.285 4.625 4.340 0.000 0.000 0.254 177 R C -1.054 175.341 176.300 0.159 0.000 1.145 177 R CA -0.881 55.358 56.100 0.232 0.000 1.066 177 R CB 1.682 32.101 30.300 0.198 0.000 1.268 177 R HN 0.390 nan 8.270 nan 0.000 0.447 178 K N 0.000 120.470 120.400 0.117 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.332 56.287 0.076 0.000 0.838 178 K CB 0.000 32.535 32.500 0.058 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543