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 1loc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.119 62.100 0.031 0.000 1.349 1 T CB 0.000 68.886 68.868 0.029 0.000 0.612 2 E N 1.434 121.665 120.200 0.051 0.000 2.263 2 E HA 0.644 4.995 4.350 0.001 0.000 0.268 2 E C -0.796 175.847 176.600 0.073 0.000 0.884 2 E CA -0.936 55.506 56.400 0.070 0.000 0.766 2 E CB 2.124 31.884 29.700 0.101 0.000 1.196 2 E HN 0.751 nan 8.360 nan 0.000 0.416 3 T N -0.655 113.942 114.554 0.072 0.000 2.893 3 T HA 0.655 5.006 4.350 0.001 0.000 0.291 3 T C -0.338 174.413 174.700 0.085 0.000 1.028 3 T CA -0.724 61.420 62.100 0.074 0.000 0.995 3 T CB 1.888 70.791 68.868 0.058 0.000 1.051 3 T HN 0.185 nan 8.240 nan 0.000 0.470 4 T N 2.130 116.740 114.554 0.093 0.000 2.881 4 T HA 0.721 5.071 4.350 0.001 0.000 0.290 4 T C -0.831 173.920 174.700 0.084 0.000 1.000 4 T CA -0.697 61.472 62.100 0.116 0.000 0.978 4 T CB 1.583 70.541 68.868 0.151 0.000 0.997 4 T HN 0.791 nan 8.240 nan 0.000 0.443 5 S N 2.366 118.119 115.700 0.088 0.000 2.546 5 S HA 0.914 5.384 4.470 0.001 0.000 0.274 5 S C -1.289 173.366 174.600 0.091 0.000 1.121 5 S CA -0.986 57.221 58.200 0.011 0.000 0.887 5 S CB 1.380 64.580 63.200 -0.001 0.000 1.094 5 S HN 0.770 nan 8.310 nan 0.000 0.474 6 F N -0.949 118.912 119.950 -0.149 0.000 2.719 6 F HA 0.851 5.379 4.527 0.001 0.000 0.309 6 F C -0.893 174.831 175.800 -0.126 0.000 1.138 6 F CA -0.847 57.064 58.000 -0.149 0.000 0.943 6 F CB 0.978 39.804 39.000 -0.290 0.000 1.304 6 F HN 0.614 nan 8.300 nan 0.000 0.445 7 S N 1.636 117.388 115.700 0.086 0.000 2.546 7 S HA 0.878 5.348 4.470 0.001 0.000 0.274 7 S C -1.467 173.168 174.600 0.059 0.000 1.121 7 S CA -0.733 57.465 58.200 -0.004 0.000 0.887 7 S CB 1.870 65.033 63.200 -0.062 0.000 1.094 7 S HN 0.854 nan 8.310 nan 0.000 0.474 8 I N 2.021 122.574 120.570 -0.027 0.000 2.540 8 I HA 0.284 4.454 4.170 0.001 0.000 0.280 8 I C 0.372 176.313 176.117 -0.293 0.000 1.083 8 I CA -0.427 60.737 61.300 -0.226 0.000 1.080 8 I CB 2.157 39.875 38.000 -0.469 0.000 1.205 8 I HN 0.778 nan 8.210 nan 0.000 0.459 9 T N 3.083 117.523 114.554 -0.189 0.000 3.065 9 T HA 0.122 4.473 4.350 0.001 0.000 0.252 9 T C 0.350 174.993 174.700 -0.095 0.000 1.099 9 T CA 0.965 62.998 62.100 -0.110 0.000 1.063 9 T CB -0.069 68.766 68.868 -0.055 0.000 0.948 9 T HN 0.272 nan 8.240 nan 0.000 0.506 10 K N 0.613 120.910 120.400 -0.172 0.000 2.619 10 K HA 0.426 4.746 4.320 0.001 0.000 0.251 10 K C -1.811 174.719 176.600 -0.117 0.000 0.987 10 K CA -0.456 55.802 56.287 -0.047 0.000 0.844 10 K CB 0.739 33.237 32.500 -0.002 0.000 1.237 10 K HN -0.075 nan 8.250 nan 0.000 0.447 11 F N 1.257 121.251 119.950 0.073 0.000 2.375 11 F HA 0.653 5.180 4.527 0.001 0.000 0.333 11 F C 1.365 177.209 175.800 0.073 0.000 1.104 11 F CA 0.247 58.299 58.000 0.087 0.000 1.149 11 F CB 1.774 40.832 39.000 0.096 0.000 1.190 11 F HN 0.555 nan 8.300 nan 0.000 0.533 12 G N 1.385 110.334 108.800 0.249 0.000 2.685 12 G HA2 0.476 4.436 3.960 0.001 0.000 0.298 12 G HA3 0.476 4.436 3.960 0.001 0.000 0.298 12 G C -2.277 172.716 174.900 0.154 0.000 1.277 12 G CA -1.379 43.815 45.100 0.157 0.000 0.986 12 G HN 0.363 nan 8.290 nan 0.000 0.487 13 P HA 0.001 nan 4.420 nan 0.000 0.223 13 P C -0.177 177.171 177.300 0.081 0.000 1.151 13 P CA 0.973 64.123 63.100 0.083 0.000 0.787 13 P CB 0.524 32.261 31.700 0.061 0.000 0.788 14 D N 0.269 120.726 120.400 0.095 0.000 2.462 14 D HA 0.186 4.826 4.640 0.001 0.000 0.249 14 D C -0.654 175.731 176.300 0.142 0.000 1.117 14 D CA -0.375 53.684 54.000 0.098 0.000 0.900 14 D CB 0.131 40.971 40.800 0.067 0.000 1.039 14 D HN -0.266 nan 8.370 nan 0.000 0.516 15 Q N 2.288 122.226 119.800 0.230 0.000 2.706 15 Q HA 0.205 4.545 4.340 0.001 0.000 0.250 15 Q C 0.562 176.696 176.000 0.223 0.000 1.120 15 Q CA -0.141 55.817 55.803 0.258 0.000 0.972 15 Q CB 0.623 29.607 28.738 0.410 0.000 1.173 15 Q HN 0.407 nan 8.270 nan 0.000 0.522 16 Q N 0.534 120.408 119.800 0.124 0.000 2.437 16 Q HA -0.096 4.244 4.340 0.001 0.000 0.210 16 Q C 0.414 176.400 176.000 -0.024 0.000 0.972 16 Q CA 0.963 56.804 55.803 0.062 0.000 0.903 16 Q CB 0.284 29.044 28.738 0.035 0.000 0.967 16 Q HN 0.613 nan 8.270 nan 0.000 0.486 17 N N -0.353 118.317 118.700 -0.050 0.000 2.268 17 N HA 0.050 4.790 4.740 0.001 0.000 0.204 17 N C -0.477 174.878 175.510 -0.259 0.000 1.124 17 N CA 0.093 53.037 53.050 -0.177 0.000 0.838 17 N CB 0.297 38.706 38.487 -0.130 0.000 0.994 17 N HN 0.009 nan 8.380 nan 0.000 0.489 18 L N 0.702 121.794 121.223 -0.218 0.000 2.342 18 L HA 0.557 4.897 4.340 0.001 0.000 0.271 18 L C -0.298 176.272 176.870 -0.501 0.000 1.008 18 L CA -0.864 53.742 54.840 -0.390 0.000 0.818 18 L CB 2.113 43.885 42.059 -0.479 0.000 1.296 18 L HN -0.007 nan 8.230 nan 0.000 0.427 19 I N 2.465 122.743 120.570 -0.486 0.000 2.336 19 I HA 0.323 4.494 4.170 0.001 0.000 0.292 19 I C -0.925 174.934 176.117 -0.431 0.000 0.991 19 I CA -0.325 60.777 61.300 -0.331 0.000 1.227 19 I CB 0.883 38.766 38.000 -0.195 0.000 1.366 19 I HN 0.286 nan 8.210 nan 0.000 0.466 20 F N 4.725 124.677 119.950 0.003 0.000 2.421 20 F HA 0.501 5.029 4.527 0.001 0.000 0.337 20 F C 0.346 176.156 175.800 0.018 0.000 1.105 20 F CA -0.341 57.671 58.000 0.020 0.000 1.049 20 F CB 1.236 40.260 39.000 0.040 0.000 1.139 20 F HN 0.382 nan 8.300 nan 0.000 0.479 21 Q N 1.020 120.929 119.800 0.182 0.000 2.423 21 Q HA 0.602 4.943 4.340 0.001 0.000 0.278 21 Q C 0.431 176.495 176.000 0.108 0.000 1.097 21 Q CA -0.547 55.320 55.803 0.107 0.000 0.809 21 Q CB 2.620 31.390 28.738 0.053 0.000 1.391 21 Q HN 0.876 nan 8.270 nan 0.000 0.428 22 G N 1.856 110.698 108.800 0.070 0.000 2.591 22 G HA2 -0.312 3.649 3.960 0.001 0.000 0.298 22 G HA3 -0.312 3.649 3.960 0.001 0.000 0.298 22 G C -0.128 174.821 174.900 0.082 0.000 1.195 22 G CA 0.494 45.630 45.100 0.061 0.000 0.989 22 G HN 0.728 nan 8.290 nan 0.000 0.551 23 D N 2.093 122.551 120.400 0.096 0.000 2.388 23 D HA 0.376 5.017 4.640 0.001 0.000 0.221 23 D C 1.249 177.675 176.300 0.210 0.000 1.133 23 D CA 0.819 54.891 54.000 0.120 0.000 0.831 23 D CB -0.156 40.706 40.800 0.102 0.000 0.962 23 D HN 0.698 nan 8.370 nan 0.000 0.502 24 G N 0.774 109.699 108.800 0.209 0.000 2.442 24 G HA2 0.380 4.341 3.960 0.001 0.000 0.249 24 G HA3 0.380 4.341 3.960 0.001 0.000 0.249 24 G C -0.564 174.472 174.900 0.226 0.000 1.263 24 G CA -0.041 45.199 45.100 0.233 0.000 0.846 24 G HN 0.131 nan 8.290 nan 0.000 0.555 25 Y N -1.866 118.366 120.300 -0.112 0.000 2.713 25 Y HA 0.690 5.241 4.550 0.001 0.000 0.335 25 Y C -0.452 175.268 175.900 -0.299 0.000 1.222 25 Y CA -1.499 56.307 58.100 -0.491 0.000 1.061 25 Y CB 0.528 38.783 38.460 -0.340 0.000 1.314 25 Y HN 0.478 nan 8.280 nan 0.000 0.453 26 T N 1.876 116.226 114.554 -0.339 0.000 2.829 26 T HA 0.637 4.988 4.350 0.001 0.000 0.282 26 T C -0.906 173.752 174.700 -0.071 0.000 0.990 26 T CA -0.228 61.763 62.100 -0.182 0.000 1.028 26 T CB 1.245 70.139 68.868 0.044 0.000 0.951 26 T HN 0.826 nan 8.240 nan 0.000 0.460 27 T N 2.036 116.527 114.554 -0.105 0.000 3.047 27 T HA 0.381 4.731 4.350 0.001 0.000 0.340 27 T C -1.180 173.529 174.700 0.015 0.000 1.421 27 T CA -0.674 61.442 62.100 0.026 0.000 1.090 27 T CB 0.555 69.513 68.868 0.150 0.000 1.292 27 T HN 0.540 nan 8.240 nan 0.000 0.480 28 K N 3.001 123.433 120.400 0.054 0.000 3.096 28 K HA -0.134 4.187 4.320 0.001 0.000 0.266 28 K C 0.376 177.015 176.600 0.065 0.000 1.043 28 K CA 1.329 57.647 56.287 0.052 0.000 0.758 28 K CB -1.239 31.284 32.500 0.039 0.000 1.260 28 K HN 0.745 nan 8.250 nan 0.000 0.481 29 E N -2.922 117.335 120.200 0.095 0.000 3.496 29 E HA -0.269 4.082 4.350 0.001 0.000 0.300 29 E C -0.181 176.547 176.600 0.213 0.000 0.877 29 E CA 1.426 57.912 56.400 0.144 0.000 1.050 29 E CB -0.996 28.770 29.700 0.109 0.000 1.532 29 E HN 0.644 nan 8.360 nan 0.000 0.447 30 R N -0.038 120.534 120.500 0.121 0.000 2.803 30 R HA 0.563 4.904 4.340 0.001 0.000 0.276 30 R C -0.307 175.877 176.300 -0.194 0.000 0.978 30 R CA -1.075 55.044 56.100 0.031 0.000 0.939 30 R CB 1.323 31.608 30.300 -0.024 0.000 1.179 30 R HN -0.035 nan 8.270 nan 0.000 0.472 31 L N 1.812 122.725 121.223 -0.516 0.000 2.260 31 L HA 0.340 4.680 4.340 0.001 0.000 0.289 31 L C -0.402 176.248 176.870 -0.366 0.000 1.057 31 L CA 0.276 54.742 54.840 -0.623 0.000 0.811 31 L CB 1.279 42.686 42.059 -1.087 0.000 1.184 31 L HN 0.709 nan 8.230 nan 0.000 0.429 32 T N 3.174 117.487 114.554 -0.403 0.000 2.758 32 T HA 0.426 4.776 4.350 0.001 0.000 0.285 32 T C 1.080 175.650 174.700 -0.216 0.000 0.981 32 T CA -0.662 61.237 62.100 -0.335 0.000 0.965 32 T CB 0.724 69.316 68.868 -0.460 0.000 0.927 32 T HN 0.645 nan 8.240 nan 0.000 0.448 33 L N 2.529 123.715 121.223 -0.061 0.000 2.162 33 L HA 0.244 4.584 4.340 0.001 0.000 0.205 33 L C 1.241 178.153 176.870 0.069 0.000 1.086 33 L CA 0.497 55.362 54.840 0.042 0.000 0.778 33 L CB 0.029 42.155 42.059 0.111 0.000 0.928 33 L HN 0.670 nan 8.230 nan 0.000 0.446 34 T N -0.281 114.306 114.554 0.055 0.000 2.952 34 T HA 0.333 4.684 4.350 0.001 0.000 0.305 34 T C -0.580 174.160 174.700 0.066 0.000 1.064 34 T CA -0.689 61.459 62.100 0.080 0.000 1.008 34 T CB 2.334 71.258 68.868 0.093 0.000 1.078 34 T HN -0.057 nan 8.240 nan 0.000 0.459 35 K N 1.095 121.552 120.400 0.094 0.000 2.127 35 K HA 0.698 5.019 4.320 0.001 0.000 0.240 35 K C 0.157 176.798 176.600 0.069 0.000 1.024 35 K CA -0.712 55.627 56.287 0.086 0.000 0.918 35 K CB 0.566 33.132 32.500 0.111 0.000 1.108 35 K HN 0.578 nan 8.250 nan 0.000 0.485 36 A N 1.600 124.456 122.820 0.060 0.000 2.915 36 A HA 0.338 4.658 4.320 0.001 0.000 0.292 36 A C -0.721 176.892 177.584 0.048 0.000 1.632 36 A CA -0.182 51.888 52.037 0.055 0.000 1.337 36 A CB -0.413 18.617 19.000 0.050 0.000 1.111 36 A HN 0.296 nan 8.150 nan 0.000 0.569 37 V N 2.706 122.648 119.914 0.047 0.000 3.087 37 V HA 0.365 4.485 4.120 0.001 0.000 0.306 37 V C 0.039 176.153 176.094 0.032 0.000 1.187 37 V CA -0.918 61.405 62.300 0.038 0.000 0.999 37 V CB 2.393 34.243 31.823 0.045 0.000 1.049 37 V HN 0.960 nan 8.190 nan 0.000 0.431 38 R N 1.896 122.409 120.500 0.022 0.000 2.637 38 R HA 0.348 4.688 4.340 0.001 0.000 0.269 38 R C 0.396 176.705 176.300 0.015 0.000 1.089 38 R CA 0.117 56.225 56.100 0.013 0.000 1.177 38 R CB 0.058 30.361 30.300 0.005 0.000 1.091 38 R HN 0.869 nan 8.270 nan 0.000 0.540 39 N N -0.681 118.025 118.700 0.009 0.000 2.727 39 N HA -0.206 4.535 4.740 0.001 0.000 0.249 39 N C -0.939 174.585 175.510 0.023 0.000 1.048 39 N CA 1.078 54.136 53.050 0.013 0.000 0.714 39 N CB -0.952 37.541 38.487 0.010 0.000 0.959 39 N HN 0.725 nan 8.380 nan 0.000 0.544 40 T N -3.861 110.713 114.554 0.033 0.000 2.930 40 T HA 0.778 5.128 4.350 0.001 0.000 0.290 40 T C -0.298 174.432 174.700 0.050 0.000 1.052 40 T CA -0.814 61.312 62.100 0.043 0.000 1.017 40 T CB 2.596 71.497 68.868 0.055 0.000 1.137 40 T HN -0.078 nan 8.240 nan 0.000 0.511 41 V N 0.641 120.585 119.914 0.049 0.000 2.638 41 V HA 0.840 4.961 4.120 0.001 0.000 0.306 41 V C 0.351 176.482 176.094 0.061 0.000 1.052 41 V CA -0.563 61.765 62.300 0.046 0.000 0.885 41 V CB 1.693 33.529 31.823 0.021 0.000 0.999 41 V HN 1.379 nan 8.190 nan 0.000 0.424 42 G N 4.090 112.935 108.800 0.075 0.000 2.662 42 G HA2 0.789 4.750 3.960 0.001 0.000 0.302 42 G HA3 0.789 4.750 3.960 0.001 0.000 0.302 42 G C -1.188 173.770 174.900 0.096 0.000 1.389 42 G CA -0.769 44.389 45.100 0.097 0.000 0.998 42 G HN 0.558 nan 8.290 nan 0.000 0.502 43 R N 0.043 120.607 120.500 0.108 0.000 2.808 43 R HA 0.819 5.159 4.340 0.001 0.000 0.272 43 R C -1.123 175.236 176.300 0.098 0.000 0.995 43 R CA -0.981 55.184 56.100 0.108 0.000 0.917 43 R CB 2.677 33.038 30.300 0.102 0.000 1.217 43 R HN 0.759 nan 8.270 nan 0.000 0.471 44 A N 2.505 125.344 122.820 0.033 0.000 2.455 44 A HA 0.664 4.985 4.320 0.001 0.000 0.300 44 A C -1.164 176.332 177.584 -0.147 0.000 1.040 44 A CA -0.694 51.272 52.037 -0.118 0.000 0.697 44 A CB 1.271 20.176 19.000 -0.158 0.000 1.265 44 A HN 0.531 nan 8.150 nan 0.000 0.407 45 L N 1.646 122.745 121.223 -0.206 0.000 2.342 45 L HA 0.450 4.791 4.340 0.001 0.000 0.271 45 L C -0.489 176.279 176.870 -0.169 0.000 1.008 45 L CA -0.987 53.736 54.840 -0.195 0.000 0.818 45 L CB 1.630 43.587 42.059 -0.171 0.000 1.296 45 L HN 0.797 nan 8.230 nan 0.000 0.427 46 Y N 1.040 121.191 120.300 -0.249 0.000 2.497 46 Y HA -0.053 4.497 4.550 0.001 0.000 0.334 46 Y C 1.546 177.289 175.900 -0.262 0.000 1.199 46 Y CA 0.045 57.954 58.100 -0.319 0.000 1.425 46 Y CB 1.312 39.561 38.460 -0.351 0.000 1.291 46 Y HN 0.762 nan 8.280 nan 0.000 0.562 47 S N 1.531 116.717 115.700 -0.856 0.000 2.382 47 S HA -0.110 4.361 4.470 0.001 0.000 0.228 47 S C 1.052 175.332 174.600 -0.532 0.000 1.027 47 S CA 0.750 58.583 58.200 -0.612 0.000 0.991 47 S CB -0.501 62.389 63.200 -0.516 0.000 0.823 47 S HN 0.560 nan 8.310 nan 0.000 0.469 48 S N 3.112 118.399 115.700 -0.688 0.000 2.545 48 S HA 0.434 4.905 4.470 0.001 0.000 0.275 48 S C -2.664 171.873 174.600 -0.103 0.000 1.299 48 S CA -1.687 56.349 58.200 -0.274 0.000 1.048 48 S CB 0.071 63.190 63.200 -0.135 0.000 0.938 48 S HN 0.128 nan 8.310 nan 0.000 0.496 49 P HA 0.151 nan 4.420 nan 0.000 0.264 49 P C -0.640 176.659 177.300 -0.002 0.000 1.183 49 P CA -0.016 63.050 63.100 -0.056 0.000 0.763 49 P CB 0.163 31.811 31.700 -0.086 0.000 0.807 50 I N -0.485 120.092 120.570 0.013 0.000 2.530 50 I HA 0.382 4.553 4.170 0.001 0.000 0.297 50 I C -0.487 175.667 176.117 0.063 0.000 1.011 50 I CA -0.670 60.663 61.300 0.055 0.000 1.107 50 I CB 1.758 39.803 38.000 0.076 0.000 1.285 50 I HN 0.303 nan 8.210 nan 0.000 0.436 51 H N 5.242 124.311 119.070 -0.002 0.000 3.004 51 H HA 0.281 4.837 4.556 0.001 0.000 0.267 51 H C 0.570 175.911 175.328 0.022 0.000 1.165 51 H CA -0.344 55.691 56.048 -0.023 0.000 1.450 51 H CB 1.101 30.853 29.762 -0.017 0.000 1.488 51 H HN 0.813 nan 8.280 nan 0.000 0.478 52 I N 6.331 127.012 120.570 0.185 0.000 2.852 52 I HA 0.040 4.211 4.170 0.001 0.000 0.264 52 I C -0.243 176.041 176.117 0.279 0.000 1.179 52 I CA 0.272 61.689 61.300 0.196 0.000 1.480 52 I CB 0.217 38.317 38.000 0.167 0.000 1.111 52 I HN 0.544 nan 8.210 nan 0.000 0.441 53 W N -0.540 120.787 121.300 0.044 0.000 3.074 53 W HA 0.488 5.148 4.660 0.001 0.000 0.332 53 W C -1.884 174.595 176.519 -0.068 0.000 1.253 53 W CA -1.136 56.201 57.345 -0.013 0.000 1.180 53 W CB 0.327 29.811 29.460 0.040 0.000 1.445 53 W HN -0.131 nan 8.180 nan 0.000 0.573 54 D N 0.537 120.992 120.400 0.091 0.000 2.502 54 D HA 0.327 4.968 4.640 0.001 0.000 0.249 54 D C 0.981 177.373 176.300 0.153 0.000 1.092 54 D CA -0.295 53.670 54.000 -0.058 0.000 0.839 54 D CB 2.345 43.064 40.800 -0.136 0.000 1.264 54 D HN 0.346 nan 8.370 nan 0.000 0.511 55 S N 3.531 119.234 115.700 0.005 0.000 2.428 55 S HA -0.096 4.375 4.470 0.001 0.000 0.230 55 S C 1.499 176.183 174.600 0.140 0.000 1.014 55 S CA 0.419 58.735 58.200 0.194 0.000 0.957 55 S CB -0.074 63.176 63.200 0.084 0.000 0.784 55 S HN 0.445 nan 8.310 nan 0.000 0.499 56 K N 1.370 121.816 120.400 0.077 0.000 2.025 56 K HA -0.055 4.266 4.320 0.001 0.000 0.207 56 K C 2.430 179.073 176.600 0.071 0.000 1.049 56 K CA 1.830 58.156 56.287 0.064 0.000 0.933 56 K CB -0.717 31.809 32.500 0.044 0.000 0.714 56 K HN 0.717 nan 8.250 nan 0.000 0.438 57 T N -3.074 111.523 114.554 0.072 0.000 3.065 57 T HA 0.186 4.536 4.350 0.001 0.000 0.252 57 T C 1.436 176.190 174.700 0.091 0.000 1.099 57 T CA 0.628 62.768 62.100 0.067 0.000 1.063 57 T CB 0.446 69.343 68.868 0.048 0.000 0.948 57 T HN 0.379 nan 8.240 nan 0.000 0.506 58 G N 2.015 110.903 108.800 0.146 0.000 2.189 58 G HA2 -0.280 3.681 3.960 0.001 0.000 0.267 58 G HA3 -0.280 3.681 3.960 0.001 0.000 0.267 58 G C 0.027 175.017 174.900 0.150 0.000 0.975 58 G CA 0.015 45.213 45.100 0.164 0.000 0.644 58 G HN 0.622 nan 8.290 nan 0.000 0.537 59 N N 0.021 118.800 118.700 0.131 0.000 2.492 59 N HA 0.426 5.166 4.740 0.001 0.000 0.260 59 N C 0.272 175.886 175.510 0.173 0.000 1.215 59 N CA 0.743 53.861 53.050 0.113 0.000 0.923 59 N CB 2.158 40.685 38.487 0.067 0.000 1.092 59 N HN 0.872 nan 8.380 nan 0.000 0.448 60 V N -0.788 119.231 119.914 0.174 0.000 2.823 60 V HA 0.817 4.938 4.120 0.001 0.000 0.312 60 V C -0.237 175.994 176.094 0.229 0.000 1.072 60 V CA -0.938 61.510 62.300 0.247 0.000 0.937 60 V CB 1.540 33.522 31.823 0.264 0.000 1.013 60 V HN 0.749 nan 8.190 nan 0.000 0.430 61 A N 4.200 127.178 122.820 0.263 0.000 2.351 61 A HA 0.532 4.853 4.320 0.001 0.000 0.257 61 A C 0.204 178.001 177.584 0.355 0.000 1.087 61 A CA -0.504 51.689 52.037 0.261 0.000 0.798 61 A CB -0.063 19.093 19.000 0.260 0.000 1.033 61 A HN 0.946 nan 8.150 nan 0.000 0.488 62 N N 0.342 119.188 118.700 0.243 0.000 2.498 62 N HA 0.647 5.387 4.740 0.001 0.000 0.287 62 N C -0.961 174.709 175.510 0.267 0.000 1.097 62 N CA 0.277 53.442 53.050 0.192 0.000 0.973 62 N CB 1.257 39.785 38.487 0.067 0.000 1.153 62 N HN 0.586 nan 8.380 nan 0.000 0.472 63 F N -1.251 118.814 119.950 0.191 0.000 2.645 63 F HA 0.733 5.261 4.527 0.001 0.000 0.310 63 F C -1.130 174.720 175.800 0.084 0.000 1.102 63 F CA -1.130 56.940 58.000 0.116 0.000 0.952 63 F CB 1.064 40.137 39.000 0.121 0.000 1.326 63 F HN 0.122 nan 8.300 nan 0.000 0.456 64 V N 0.836 120.912 119.914 0.270 0.000 2.808 64 V HA 0.758 4.879 4.120 0.001 0.000 0.308 64 V C -1.428 174.728 176.094 0.105 0.000 1.099 64 V CA 0.028 62.407 62.300 0.133 0.000 0.920 64 V CB 2.099 33.930 31.823 0.014 0.000 1.014 64 V HN 1.232 nan 8.190 nan 0.000 0.425 65 T N 4.152 118.731 114.554 0.041 0.000 2.900 65 T HA 0.815 5.166 4.350 0.001 0.000 0.295 65 T C -0.737 173.903 174.700 -0.100 0.000 1.044 65 T CA 0.150 62.201 62.100 -0.082 0.000 0.995 65 T CB 1.514 70.242 68.868 -0.234 0.000 1.072 65 T HN 1.248 nan 8.240 nan 0.000 0.473 66 S N 2.707 118.361 115.700 -0.078 0.000 2.595 66 S HA 0.953 5.424 4.470 0.001 0.000 0.281 66 S C -1.233 173.399 174.600 0.053 0.000 1.117 66 S CA -0.880 57.242 58.200 -0.131 0.000 0.873 66 S CB 1.558 64.676 63.200 -0.137 0.000 1.108 66 S HN 0.894 nan 8.310 nan 0.000 0.477 67 F N -1.864 118.081 119.950 -0.008 0.000 2.719 67 F HA 0.818 5.345 4.527 0.001 0.000 0.309 67 F C -0.776 175.079 175.800 0.091 0.000 1.138 67 F CA -0.691 57.349 58.000 0.066 0.000 0.943 67 F CB 1.239 40.311 39.000 0.119 0.000 1.304 67 F HN 0.789 nan 8.300 nan 0.000 0.445 68 T N 0.716 115.465 114.554 0.325 0.000 2.863 68 T HA 0.845 5.195 4.350 0.001 0.000 0.285 68 T C -1.230 173.643 174.700 0.287 0.000 1.009 68 T CA -0.541 61.673 62.100 0.190 0.000 0.989 68 T CB 1.623 70.520 68.868 0.049 0.000 1.004 68 T HN 1.275 nan 8.240 nan 0.000 0.455 69 F N 1.059 121.013 119.950 0.007 0.000 2.626 69 F HA 0.868 5.395 4.527 0.001 0.000 0.311 69 F C -2.039 173.696 175.800 -0.109 0.000 1.088 69 F CA -1.389 56.542 58.000 -0.115 0.000 0.949 69 F CB 1.174 39.933 39.000 -0.402 0.000 1.322 69 F HN 0.493 nan 8.300 nan 0.000 0.461 70 V N 3.134 123.002 119.914 -0.077 0.000 2.709 70 V HA 0.500 4.621 4.120 0.001 0.000 0.308 70 V C -0.530 175.586 176.094 0.037 0.000 1.062 70 V CA -0.756 61.484 62.300 -0.100 0.000 0.901 70 V CB 1.977 33.776 31.823 -0.040 0.000 1.003 70 V HN 0.780 nan 8.190 nan 0.000 0.425 71 I N 3.165 123.779 120.570 0.073 0.000 2.362 71 I HA 0.445 4.615 4.170 0.001 0.000 0.289 71 I C -1.094 175.077 176.117 0.089 0.000 0.994 71 I CA -0.169 61.220 61.300 0.148 0.000 1.158 71 I CB 1.772 39.938 38.000 0.277 0.000 1.315 71 I HN 0.633 nan 8.210 nan 0.000 0.451 72 D N 6.007 126.451 120.400 0.073 0.000 2.505 72 D HA 0.652 5.292 4.640 0.001 0.000 0.250 72 D C -0.855 175.481 176.300 0.059 0.000 1.164 72 D CA -0.099 53.932 54.000 0.051 0.000 0.870 72 D CB 1.460 42.281 40.800 0.036 0.000 1.160 72 D HN 0.588 nan 8.370 nan 0.000 0.549 73 A N 4.053 126.908 122.820 0.058 0.000 2.354 73 A HA 0.682 5.003 4.320 0.001 0.000 0.321 73 A C -1.638 175.979 177.584 0.054 0.000 1.125 73 A CA -1.181 50.894 52.037 0.064 0.000 0.799 73 A CB 1.235 20.280 19.000 0.076 0.000 1.293 73 A HN 0.521 nan 8.150 nan 0.000 0.452 74 P HA -0.109 nan 4.420 nan 0.000 0.218 74 P C -0.140 177.193 177.300 0.054 0.000 1.148 74 P CA 1.781 64.911 63.100 0.050 0.000 0.822 74 P CB -0.182 31.547 31.700 0.049 0.000 0.784 75 N N -3.767 114.976 118.700 0.073 0.000 3.227 75 N HA 0.113 4.854 4.740 0.001 0.000 0.241 75 N C -0.029 175.543 175.510 0.102 0.000 1.480 75 N CA -0.702 52.402 53.050 0.091 0.000 0.886 75 N CB -0.221 38.337 38.487 0.117 0.000 1.406 75 N HN -0.431 nan 8.380 nan 0.000 0.514 76 S N -1.114 114.644 115.700 0.097 0.000 2.547 76 S HA 0.028 4.499 4.470 0.001 0.000 0.235 76 S C 0.243 174.842 174.600 -0.002 0.000 0.980 76 S CA 0.651 58.857 58.200 0.010 0.000 0.941 76 S CB -0.638 62.516 63.200 -0.076 0.000 0.763 76 S HN 0.505 nan 8.310 nan 0.000 0.532 77 Y N 1.155 121.462 120.300 0.013 0.000 2.464 77 Y HA 0.267 4.818 4.550 0.001 0.000 0.288 77 Y C 0.835 176.770 175.900 0.058 0.000 1.133 77 Y CA -0.001 58.114 58.100 0.024 0.000 1.223 77 Y CB 0.224 38.697 38.460 0.022 0.000 1.187 77 Y HN 0.119 nan 8.280 nan 0.000 0.539 78 N N 1.456 120.304 118.700 0.247 0.000 2.767 78 N HA 0.300 5.041 4.740 0.001 0.000 0.238 78 N C -1.338 174.271 175.510 0.164 0.000 1.083 78 N CA 0.224 53.390 53.050 0.192 0.000 0.964 78 N CB 1.599 40.167 38.487 0.136 0.000 1.252 78 N HN -0.130 nan 8.380 nan 0.000 0.512 79 V N 0.674 120.704 119.914 0.194 0.000 2.638 79 V HA 0.892 5.013 4.120 0.001 0.000 0.306 79 V C -0.254 175.976 176.094 0.226 0.000 1.052 79 V CA -0.762 61.640 62.300 0.171 0.000 0.885 79 V CB 1.649 33.552 31.823 0.135 0.000 0.999 79 V HN 0.656 nan 8.190 nan 0.000 0.424 80 A N 2.649 125.565 122.820 0.160 0.000 2.586 80 A HA 0.644 4.965 4.320 0.001 0.000 0.290 80 A C -0.167 177.483 177.584 0.110 0.000 1.086 80 A CA -0.341 51.781 52.037 0.143 0.000 0.665 80 A CB 1.569 20.500 19.000 -0.115 0.000 1.279 80 A HN 0.650 nan 8.150 nan 0.000 0.423 81 D N -0.389 120.084 120.400 0.123 0.000 2.324 81 D HA 0.394 5.035 4.640 0.001 0.000 0.212 81 D C 0.904 177.362 176.300 0.264 0.000 0.984 81 D CA 1.890 55.995 54.000 0.174 0.000 0.885 81 D CB 1.052 41.924 40.800 0.119 0.000 0.996 81 D HN 1.296 nan 8.370 nan 0.000 0.505 82 G N 0.238 109.203 108.800 0.274 0.000 2.346 82 G HA2 0.177 4.137 3.960 0.001 0.000 0.294 82 G HA3 0.177 4.137 3.960 0.001 0.000 0.294 82 G C -1.983 173.134 174.900 0.363 0.000 1.294 82 G CA -0.730 44.585 45.100 0.357 0.000 0.962 82 G HN 0.094 nan 8.290 nan 0.000 0.508 83 F N -0.100 119.968 119.950 0.196 0.000 2.601 83 F HA 0.833 5.361 4.527 0.001 0.000 0.309 83 F C -0.562 175.363 175.800 0.209 0.000 1.089 83 F CA -0.314 57.759 58.000 0.122 0.000 0.940 83 F CB 2.517 41.511 39.000 -0.009 0.000 1.273 83 F HN 0.711 nan 8.300 nan 0.000 0.450 84 T N 5.165 119.389 114.554 -0.550 0.000 2.909 84 T HA 0.469 4.820 4.350 0.001 0.000 0.299 84 T C -1.947 172.488 174.700 -0.441 0.000 1.073 84 T CA -0.354 61.567 62.100 -0.299 0.000 0.999 84 T CB 1.118 69.924 68.868 -0.103 0.000 1.098 84 T HN 0.486 nan 8.240 nan 0.000 0.477 85 F N 5.733 125.533 119.950 -0.250 0.000 2.420 85 F HA 0.764 5.291 4.527 0.001 0.000 0.342 85 F C -1.164 174.635 175.800 -0.003 0.000 1.113 85 F CA -1.407 56.475 58.000 -0.196 0.000 1.059 85 F CB 0.503 39.496 39.000 -0.011 0.000 1.128 85 F HN 0.562 nan 8.300 nan 0.000 0.475 86 F N 4.636 124.013 119.950 -0.955 0.000 2.664 86 F HA 0.829 5.356 4.527 0.001 0.000 0.317 86 F C -2.011 173.337 175.800 -0.755 0.000 1.108 86 F CA -1.712 55.897 58.000 -0.650 0.000 0.957 86 F CB 1.249 39.995 39.000 -0.424 0.000 1.365 86 F HN 0.259 nan 8.300 nan 0.000 0.475 87 I N 2.038 122.438 120.570 -0.284 0.000 2.478 87 I HA 0.788 4.959 4.170 0.001 0.000 0.287 87 I C -0.543 175.559 176.117 -0.025 0.000 1.042 87 I CA -0.715 60.430 61.300 -0.259 0.000 1.067 87 I CB 1.606 39.500 38.000 -0.177 0.000 1.233 87 I HN 1.046 nan 8.210 nan 0.000 0.431 88 A N 6.261 129.072 122.820 -0.014 0.000 2.583 88 A HA 0.918 5.238 4.320 0.001 0.000 0.289 88 A C -2.854 174.732 177.584 0.004 0.000 1.151 88 A CA -1.468 50.599 52.037 0.049 0.000 0.695 88 A CB 0.833 19.933 19.000 0.166 0.000 1.290 88 A HN 0.439 nan 8.150 nan 0.000 0.419 89 P HA 0.140 nan 4.420 nan 0.000 0.267 89 P C 1.060 178.342 177.300 -0.030 0.000 1.195 89 P CA -0.211 62.880 63.100 -0.016 0.000 0.773 89 P CB 0.422 32.111 31.700 -0.018 0.000 0.837 90 V N 1.347 121.233 119.914 -0.046 0.000 2.392 90 V HA -0.229 3.892 4.120 0.001 0.000 0.249 90 V C 1.395 177.457 176.094 -0.053 0.000 1.059 90 V CA 2.484 64.749 62.300 -0.059 0.000 1.051 90 V CB -1.093 30.688 31.823 -0.070 0.000 0.658 90 V HN 0.731 nan 8.190 nan 0.000 0.455 91 D N -1.134 119.239 120.400 -0.045 0.000 2.336 91 D HA 0.007 4.648 4.640 0.001 0.000 0.228 91 D C 0.873 177.150 176.300 -0.038 0.000 1.120 91 D CA 0.040 54.014 54.000 -0.043 0.000 0.839 91 D CB -0.632 40.142 40.800 -0.042 0.000 0.932 91 D HN 0.291 nan 8.370 nan 0.000 0.509 92 T N 0.318 114.855 114.554 -0.028 0.000 2.946 92 T HA 0.078 4.429 4.350 0.001 0.000 0.312 92 T C -0.103 174.575 174.700 -0.037 0.000 1.066 92 T CA 0.310 62.392 62.100 -0.029 0.000 1.138 92 T CB 0.365 69.251 68.868 0.030 0.000 1.014 92 T HN 0.107 nan 8.240 nan 0.000 0.544 93 K N 4.415 124.772 120.400 -0.071 0.000 2.443 93 K HA 0.476 4.796 4.320 0.001 0.000 0.251 93 K C -2.716 173.815 176.600 -0.115 0.000 0.972 93 K CA -2.317 53.928 56.287 -0.070 0.000 0.833 93 K CB 1.891 34.354 32.500 -0.061 0.000 1.317 93 K HN 0.319 nan 8.250 nan 0.000 0.441 94 P HA -0.053 nan 4.420 nan 0.000 0.264 94 P C -0.570 176.642 177.300 -0.146 0.000 1.183 94 P CA 0.212 63.232 63.100 -0.133 0.000 0.763 94 P CB 0.639 32.294 31.700 -0.075 0.000 0.807 95 Q N 0.888 120.574 119.800 -0.190 0.000 3.036 95 Q HA 0.312 4.653 4.340 0.001 0.000 0.195 95 Q C 0.147 176.068 176.000 -0.131 0.000 1.139 95 Q CA -0.201 55.498 55.803 -0.174 0.000 0.544 95 Q CB -0.533 28.067 28.738 -0.231 0.000 4.824 95 Q HN 0.292 nan 8.270 nan 0.000 0.325 96 T N 1.121 115.588 114.554 -0.144 0.000 2.930 96 T HA 0.374 4.724 4.350 0.001 0.000 0.306 96 T C 0.421 175.137 174.700 0.026 0.000 1.045 96 T CA 0.072 62.112 62.100 -0.100 0.000 1.134 96 T CB 0.571 69.256 68.868 -0.305 0.000 0.961 96 T HN 0.544 nan 8.240 nan 0.000 0.545 97 G N 0.471 109.309 108.800 0.063 0.000 2.509 97 G HA2 0.567 4.528 3.960 0.001 0.000 0.269 97 G HA3 0.567 4.528 3.960 0.001 0.000 0.269 97 G C 0.867 175.865 174.900 0.163 0.000 1.416 97 G CA -0.131 45.022 45.100 0.088 0.000 1.052 97 G HN 1.113 nan 8.290 nan 0.000 0.542 98 G N -0.600 108.268 108.800 0.113 0.000 2.634 98 G HA2 -0.036 3.925 3.960 0.001 0.000 0.309 98 G HA3 -0.036 3.925 3.960 0.001 0.000 0.309 98 G C 1.604 176.594 174.900 0.150 0.000 1.265 98 G CA 1.205 46.363 45.100 0.097 0.000 0.998 98 G HN 1.827 nan 8.290 nan 0.000 0.551 99 G N -1.329 107.576 108.800 0.175 0.000 2.499 99 G HA2 -0.056 3.905 3.960 0.001 0.000 0.221 99 G HA3 -0.056 3.905 3.960 0.001 0.000 0.221 99 G C 1.412 176.434 174.900 0.204 0.000 1.109 99 G CA 1.791 47.039 45.100 0.247 0.000 0.749 99 G HN 0.666 nan 8.290 nan 0.000 0.568 100 Y N -0.198 120.230 120.300 0.213 0.000 2.529 100 Y HA 0.345 4.896 4.550 0.001 0.000 0.290 100 Y C 1.563 177.489 175.900 0.044 0.000 1.177 100 Y CA -0.344 57.801 58.100 0.075 0.000 1.305 100 Y CB -0.011 38.453 38.460 0.006 0.000 1.047 100 Y HN 0.012 nan 8.280 nan 0.000 0.522 101 L N -0.535 120.792 121.223 0.173 0.000 4.367 101 L HA -0.376 3.964 4.340 0.001 0.000 0.424 101 L C 1.501 178.355 176.870 -0.026 0.000 1.152 101 L CA 0.795 55.687 54.840 0.085 0.000 0.974 101 L CB -2.052 40.061 42.059 0.091 0.000 2.012 101 L HN 0.516 nan 8.230 nan 0.000 0.922 102 G N -1.220 107.558 108.800 -0.037 0.000 2.168 102 G HA2 -0.317 3.643 3.960 0.001 0.000 0.263 102 G HA3 -0.317 3.643 3.960 0.001 0.000 0.263 102 G C 0.572 175.275 174.900 -0.330 0.000 0.977 102 G CA 0.826 45.843 45.100 -0.139 0.000 0.659 102 G HN 0.962 nan 8.290 nan 0.000 0.533 103 V N -4.906 114.753 119.914 -0.425 0.000 3.473 103 V HA 0.735 4.855 4.120 0.001 0.000 0.253 103 V C 0.833 176.386 176.094 -0.902 0.000 1.340 103 V CA 0.350 62.158 62.300 -0.820 0.000 1.103 103 V CB -0.194 30.950 31.823 -1.132 0.000 0.881 103 V HN 0.242 nan 8.190 nan 0.000 0.451 104 F N 0.630 120.493 119.950 -0.145 0.000 2.654 104 F HA 0.675 5.203 4.527 0.001 0.000 0.334 104 F C 0.959 176.638 175.800 -0.201 0.000 1.078 104 F CA -1.107 56.809 58.000 -0.139 0.000 0.986 104 F CB 1.277 40.221 39.000 -0.093 0.000 1.362 104 F HN -0.274 nan 8.300 nan 0.000 0.498 105 N N -0.801 117.868 118.700 -0.051 0.000 2.168 105 N HA 0.122 4.862 4.740 0.001 0.000 0.216 105 N C -0.641 174.604 175.510 -0.442 0.000 1.259 105 N CA 0.349 53.172 53.050 -0.379 0.000 0.902 105 N CB 1.455 39.807 38.487 -0.224 0.000 1.079 105 N HN 0.408 nan 8.380 nan 0.000 0.507 106 S N -0.376 115.253 115.700 -0.119 0.000 2.588 106 S HA 0.258 4.728 4.470 0.001 0.000 0.269 106 S C -0.029 174.542 174.600 -0.048 0.000 1.157 106 S CA -0.581 57.611 58.200 -0.012 0.000 0.824 106 S CB 1.215 64.385 63.200 -0.049 0.000 1.126 106 S HN 0.162 nan 8.310 nan 0.000 0.464 107 K N 0.605 120.972 120.400 -0.055 0.000 2.361 107 K HA 0.239 4.559 4.320 0.001 0.000 0.196 107 K C -0.377 176.194 176.600 -0.049 0.000 1.039 107 K CA 0.210 56.417 56.287 -0.133 0.000 1.001 107 K CB -0.221 32.276 32.500 -0.005 0.000 0.795 107 K HN 0.354 nan 8.250 nan 0.000 0.495 108 D N 1.362 121.756 120.400 -0.011 0.000 2.345 108 D HA -0.016 4.625 4.640 0.001 0.000 0.247 108 D C -0.943 175.359 176.300 0.004 0.000 1.108 108 D CA -0.265 53.748 54.000 0.021 0.000 0.894 108 D CB 0.420 41.237 40.800 0.029 0.000 1.203 108 D HN 0.108 nan 8.370 nan 0.000 0.430 109 Y N 1.656 121.920 120.300 -0.060 0.000 2.526 109 Y HA 0.149 4.700 4.550 0.001 0.000 0.330 109 Y C -0.218 175.656 175.900 -0.043 0.000 1.156 109 Y CA 0.229 58.288 58.100 -0.068 0.000 1.419 109 Y CB 0.590 39.020 38.460 -0.050 0.000 1.250 109 Y HN 0.149 nan 8.280 nan 0.000 0.540 110 D N 5.379 125.448 120.400 -0.551 0.000 2.575 110 D HA 0.144 4.785 4.640 0.001 0.000 0.250 110 D C 0.142 176.160 176.300 -0.470 0.000 1.279 110 D CA -0.699 53.107 54.000 -0.324 0.000 0.925 110 D CB 1.141 41.837 40.800 -0.173 0.000 1.261 110 D HN 0.714 nan 8.370 nan 0.000 0.567 111 K N 1.195 121.422 120.400 -0.289 0.000 2.283 111 K HA -0.064 4.257 4.320 0.001 0.000 0.202 111 K C 1.086 177.637 176.600 -0.082 0.000 1.048 111 K CA 0.864 57.055 56.287 -0.159 0.000 0.948 111 K CB -0.153 32.395 32.500 0.079 0.000 0.742 111 K HN 0.179 nan 8.250 nan 0.000 0.458 112 T N 1.018 115.531 114.554 -0.069 0.000 2.929 112 T HA -0.155 4.196 4.350 0.001 0.000 0.271 112 T C 1.901 176.574 174.700 -0.046 0.000 1.085 112 T CA 1.513 63.588 62.100 -0.042 0.000 1.125 112 T CB -0.229 68.616 68.868 -0.039 0.000 0.874 112 T HN 0.489 nan 8.240 nan 0.000 0.494 113 S N 0.869 116.529 115.700 -0.066 0.000 2.368 113 S HA -0.154 4.316 4.470 0.001 0.000 0.224 113 S C 1.135 175.728 174.600 -0.012 0.000 1.029 113 S CA 1.244 59.425 58.200 -0.031 0.000 0.988 113 S CB -0.366 62.838 63.200 0.007 0.000 0.838 113 S HN 0.582 nan 8.310 nan 0.000 0.462 114 Q N 0.707 120.505 119.800 -0.004 0.000 2.457 114 Q HA -0.129 4.212 4.340 0.001 0.000 0.283 114 Q C -0.870 175.158 176.000 0.046 0.000 1.234 114 Q CA 0.876 56.696 55.803 0.029 0.000 0.877 114 Q CB -2.170 26.588 28.738 0.033 0.000 1.250 114 Q HN 0.502 nan 8.270 nan 0.000 0.481 115 T N -0.279 114.323 114.554 0.081 0.000 2.848 115 T HA 0.609 4.959 4.350 0.001 0.000 0.285 115 T C -0.853 173.974 174.700 0.211 0.000 0.995 115 T CA -0.549 61.606 62.100 0.092 0.000 0.970 115 T CB 2.257 71.081 68.868 -0.074 0.000 0.976 115 T HN 0.177 nan 8.240 nan 0.000 0.441 116 V N 2.002 122.011 119.914 0.158 0.000 2.604 116 V HA 0.961 5.082 4.120 0.001 0.000 0.305 116 V C -1.054 175.148 176.094 0.179 0.000 1.043 116 V CA -0.557 61.860 62.300 0.196 0.000 0.888 116 V CB 1.138 33.038 31.823 0.128 0.000 0.995 116 V HN 1.185 nan 8.190 nan 0.000 0.429 117 A N 5.042 128.007 122.820 0.241 0.000 2.539 117 A HA 0.874 5.195 4.320 0.001 0.000 0.296 117 A C -1.376 176.306 177.584 0.163 0.000 1.073 117 A CA -0.599 51.550 52.037 0.187 0.000 0.700 117 A CB 2.285 21.390 19.000 0.175 0.000 1.296 117 A HN 1.205 nan 8.150 nan 0.000 0.405 118 V N 2.423 122.421 119.914 0.139 0.000 2.357 118 V HA 0.425 4.546 4.120 0.001 0.000 0.284 118 V C -0.068 175.930 176.094 -0.160 0.000 1.018 118 V CA -0.325 61.983 62.300 0.014 0.000 0.841 118 V CB 0.987 32.881 31.823 0.118 0.000 0.991 118 V HN 1.015 nan 8.190 nan 0.000 0.437 119 E N 4.130 124.173 120.200 -0.262 0.000 2.222 119 E HA 0.719 5.070 4.350 0.001 0.000 0.267 119 E C -1.621 174.659 176.600 -0.535 0.000 0.963 119 E CA -0.800 55.464 56.400 -0.227 0.000 0.837 119 E CB 1.992 31.703 29.700 0.018 0.000 1.183 119 E HN 0.395 nan 8.360 nan 0.000 0.403 120 F N 1.162 121.154 119.950 0.070 0.000 2.676 120 F HA 0.237 4.765 4.527 0.001 0.000 0.371 120 F C -0.573 175.402 175.800 0.291 0.000 1.141 120 F CA -0.941 57.093 58.000 0.056 0.000 1.133 120 F CB 1.410 40.394 39.000 -0.028 0.000 1.376 120 F HN 0.418 nan 8.300 nan 0.000 0.491 121 D N 1.453 122.040 120.400 0.311 0.000 2.274 121 D HA 0.205 4.846 4.640 0.001 0.000 0.239 121 D C 0.959 177.406 176.300 0.246 0.000 1.104 121 D CA -0.037 54.091 54.000 0.212 0.000 0.840 121 D CB 1.681 42.459 40.800 -0.038 0.000 1.100 121 D HN 0.548 nan 8.370 nan 0.000 0.477 122 T N 0.736 115.480 114.554 0.317 0.000 3.040 122 T HA 0.200 4.550 4.350 0.001 0.000 0.250 122 T C 0.418 175.275 174.700 0.263 0.000 1.058 122 T CA -0.335 61.910 62.100 0.242 0.000 0.988 122 T CB -0.066 68.956 68.868 0.257 0.000 0.993 122 T HN 0.237 nan 8.240 nan 0.000 0.519 123 F N 2.034 122.068 119.950 0.140 0.000 2.529 123 F HA 0.545 5.072 4.527 0.001 0.000 0.320 123 F C -1.112 174.793 175.800 0.175 0.000 1.118 123 F CA -2.275 55.807 58.000 0.136 0.000 0.915 123 F CB 1.496 40.558 39.000 0.103 0.000 1.161 123 F HN 0.088 nan 8.300 nan 0.000 0.445 124 Y N 5.928 125.911 120.300 -0.529 0.000 2.624 124 Y HA 0.299 4.850 4.550 0.001 0.000 0.354 124 Y C -0.870 174.737 175.900 -0.489 0.000 1.051 124 Y CA -0.798 57.066 58.100 -0.394 0.000 1.377 124 Y CB -0.388 37.861 38.460 -0.353 0.000 1.168 124 Y HN 0.509 nan 8.280 nan 0.000 0.525 125 N N 3.516 121.874 118.700 -0.569 0.000 2.439 125 N HA 0.113 4.853 4.740 0.001 0.000 0.249 125 N C 1.025 175.856 175.510 -1.132 0.000 1.003 125 N CA 0.147 52.714 53.050 -0.805 0.000 0.942 125 N CB 1.173 39.116 38.487 -0.907 0.000 1.115 125 N HN 0.657 nan 8.380 nan 0.000 0.505 126 T N -1.207 112.667 114.554 -1.133 0.000 2.929 126 T HA -0.178 4.172 4.350 0.001 0.000 0.271 126 T C 1.702 176.137 174.700 -0.441 0.000 1.085 126 T CA 0.887 62.491 62.100 -0.826 0.000 1.125 126 T CB -0.153 68.399 68.868 -0.527 0.000 0.874 126 T HN 0.445 nan 8.240 nan 0.000 0.494 127 A N 0.485 123.001 122.820 -0.507 0.000 2.168 127 A HA 0.255 4.576 4.320 0.001 0.000 0.215 127 A C 1.746 179.329 177.584 -0.001 0.000 1.152 127 A CA 0.959 52.873 52.037 -0.205 0.000 0.716 127 A CB -0.811 18.145 19.000 -0.072 0.000 0.794 127 A HN 1.017 nan 8.150 nan 0.000 0.465 128 W N -3.069 118.216 121.300 -0.024 0.000 1.607 128 W HA 0.392 5.052 4.660 0.001 0.000 0.182 128 W C -0.922 175.615 176.519 0.030 0.000 0.797 128 W CA -0.554 56.791 57.345 -0.001 0.000 0.869 128 W CB -0.037 29.410 29.460 -0.021 0.000 0.804 128 W HN -0.145 nan 8.180 nan 0.000 0.549 129 D N 3.069 123.447 120.400 -0.036 0.000 2.344 129 D HA 0.222 4.863 4.640 0.001 0.000 0.244 129 D C -2.161 174.213 176.300 0.123 0.000 1.134 129 D CA -1.441 52.647 54.000 0.147 0.000 0.930 129 D CB 0.553 41.490 40.800 0.229 0.000 1.175 129 D HN -0.279 nan 8.370 nan 0.000 0.437 130 P HA -0.010 nan 4.420 nan 0.000 0.260 130 P C 0.370 177.607 177.300 -0.104 0.000 1.172 130 P CA 0.297 63.336 63.100 -0.101 0.000 0.760 130 P CB 0.426 31.984 31.700 -0.237 0.000 0.773 131 S N 2.263 117.923 115.700 -0.068 0.000 2.442 131 S HA -0.160 4.311 4.470 0.001 0.000 0.236 131 S C 1.431 175.882 174.600 -0.248 0.000 1.007 131 S CA 1.411 59.557 58.200 -0.090 0.000 0.965 131 S CB -0.795 62.390 63.200 -0.026 0.000 0.773 131 S HN 0.663 nan 8.310 nan 0.000 0.504 132 N N 1.361 119.917 118.700 -0.241 0.000 2.550 132 N HA 0.096 4.837 4.740 0.001 0.000 0.186 132 N C 1.155 176.429 175.510 -0.394 0.000 1.110 132 N CA 0.906 53.811 53.050 -0.242 0.000 0.912 132 N CB -0.847 37.554 38.487 -0.144 0.000 0.968 132 N HN 0.381 nan 8.380 nan 0.000 0.448 133 G N -0.787 107.586 108.800 -0.712 0.000 2.162 133 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 133 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 133 G C -0.755 173.944 174.900 -0.334 0.000 0.976 133 G CA 0.276 44.825 45.100 -0.918 0.000 0.655 133 G HN 0.463 nan 8.290 nan 0.000 0.533 134 D N 0.290 120.594 120.400 -0.159 0.000 2.339 134 D HA 0.414 5.054 4.640 0.001 0.000 0.245 134 D C 1.232 177.660 176.300 0.213 0.000 1.115 134 D CA -0.258 53.745 54.000 0.004 0.000 0.917 134 D CB 0.535 41.357 40.800 0.036 0.000 1.192 134 D HN 0.369 nan 8.370 nan 0.000 0.428 135 R N 1.574 122.147 120.500 0.123 0.000 2.694 135 R HA 0.278 4.618 4.340 0.001 0.000 0.268 135 R C 0.258 176.746 176.300 0.314 0.000 1.061 135 R CA -0.066 56.097 56.100 0.104 0.000 1.133 135 R CB 0.465 30.675 30.300 -0.151 0.000 1.020 135 R HN 0.666 nan 8.270 nan 0.000 0.475 136 H N -0.489 118.890 119.070 0.516 0.000 2.987 136 H HA 0.302 4.858 4.556 0.001 0.000 0.316 136 H C -0.998 174.569 175.328 0.398 0.000 1.380 136 H CA -0.866 55.455 56.048 0.456 0.000 1.160 136 H CB 0.714 30.619 29.762 0.238 0.000 1.865 136 H HN 0.358 nan 8.280 nan 0.000 0.521 137 I N 0.936 121.675 120.570 0.282 0.000 2.428 137 I HA 0.581 4.752 4.170 0.001 0.000 0.296 137 I C 0.623 176.777 176.117 0.062 0.000 0.985 137 I CA -0.247 61.036 61.300 -0.029 0.000 1.260 137 I CB 1.758 39.694 38.000 -0.107 0.000 1.389 137 I HN 0.772 nan 8.210 nan 0.000 0.484 138 G N 5.796 114.577 108.800 -0.031 0.000 2.696 138 G HA2 0.711 4.671 3.960 0.001 0.000 0.295 138 G HA3 0.711 4.671 3.960 0.001 0.000 0.295 138 G C -1.392 173.507 174.900 -0.001 0.000 1.398 138 G CA -0.487 44.649 45.100 0.060 0.000 0.920 138 G HN 0.437 nan 8.290 nan 0.000 0.492 139 I N 1.314 121.905 120.570 0.035 0.000 2.378 139 I HA 0.340 4.510 4.170 0.001 0.000 0.291 139 I C -1.170 174.977 176.117 0.050 0.000 0.992 139 I CA -0.731 60.599 61.300 0.050 0.000 1.154 139 I CB 2.151 40.187 38.000 0.060 0.000 1.315 139 I HN 0.213 nan 8.210 nan 0.000 0.448 140 D N 5.992 126.432 120.400 0.067 0.000 2.502 140 D HA 0.401 5.041 4.640 0.001 0.000 0.249 140 D C -0.804 175.510 176.300 0.023 0.000 1.092 140 D CA -0.159 53.836 54.000 -0.008 0.000 0.839 140 D CB 2.651 43.462 40.800 0.018 0.000 1.264 140 D HN 0.213 nan 8.370 nan 0.000 0.511 141 V N 1.450 121.334 119.914 -0.049 0.000 2.419 141 V HA 0.424 4.545 4.120 0.001 0.000 0.287 141 V C -0.231 175.810 176.094 -0.088 0.000 1.017 141 V CA -0.603 61.714 62.300 0.028 0.000 0.844 141 V CB 0.850 32.735 31.823 0.104 0.000 1.011 141 V HN 0.591 nan 8.190 nan 0.000 0.429 142 N N 2.421 121.039 118.700 -0.137 0.000 2.782 142 N HA -0.167 4.574 4.740 0.001 0.000 0.251 142 N C -0.113 175.064 175.510 -0.555 0.000 1.101 142 N CA 1.563 54.450 53.050 -0.271 0.000 0.764 142 N CB -1.423 36.722 38.487 -0.569 0.000 1.122 142 N HN 1.287 nan 8.380 nan 0.000 0.561 143 S N -1.052 114.008 115.700 -1.066 0.000 2.565 143 S HA 0.484 4.955 4.470 0.001 0.000 0.274 143 S C 0.220 174.082 174.600 -1.229 0.000 1.144 143 S CA -0.663 57.028 58.200 -0.848 0.000 0.849 143 S CB 0.931 63.913 63.200 -0.362 0.000 1.103 143 S HN 0.019 nan 8.310 nan 0.000 0.455 144 I N 2.632 122.744 120.570 -0.762 0.000 3.251 144 I HA 0.340 4.511 4.170 0.001 0.000 0.277 144 I C 0.813 176.658 176.117 -0.453 0.000 1.268 144 I CA 0.758 61.715 61.300 -0.572 0.000 1.449 144 I CB -0.278 37.344 38.000 -0.630 0.000 1.083 144 I HN 0.569 nan 8.210 nan 0.000 0.464 145 K N 1.225 121.420 120.400 -0.342 0.000 2.285 145 K HA 0.220 4.540 4.320 0.001 0.000 0.286 145 K C -0.085 176.482 176.600 -0.055 0.000 1.072 145 K CA -0.187 56.053 56.287 -0.078 0.000 0.913 145 K CB 0.540 33.041 32.500 0.002 0.000 1.067 145 K HN 0.092 nan 8.250 nan 0.000 0.479 146 S N 3.894 119.607 115.700 0.023 0.000 2.572 146 S HA 0.029 4.500 4.470 0.001 0.000 0.279 146 S C 1.589 176.198 174.600 0.015 0.000 1.341 146 S CA -0.523 57.688 58.200 0.019 0.000 1.043 146 S CB 0.474 63.718 63.200 0.073 0.000 0.887 146 S HN 0.715 nan 8.310 nan 0.000 0.516 147 I N -0.250 120.328 120.570 0.014 0.000 2.928 147 I HA 0.200 4.370 4.170 0.001 0.000 0.266 147 I C 0.605 176.734 176.117 0.020 0.000 1.234 147 I CA 0.714 62.024 61.300 0.017 0.000 1.483 147 I CB -0.151 37.862 38.000 0.022 0.000 1.097 147 I HN 0.520 nan 8.210 nan 0.000 0.455 148 N N 0.025 118.742 118.700 0.028 0.000 2.935 148 N HA 0.351 5.091 4.740 0.001 0.000 0.248 148 N C -1.252 174.281 175.510 0.039 0.000 1.276 148 N CA -0.193 52.874 53.050 0.028 0.000 0.906 148 N CB 1.887 40.391 38.487 0.028 0.000 1.564 148 N HN 0.229 nan 8.380 nan 0.000 0.500 149 T N -0.864 113.714 114.554 0.040 0.000 2.868 149 T HA 0.482 4.833 4.350 0.001 0.000 0.306 149 T C -1.357 173.394 174.700 0.084 0.000 1.224 149 T CA -0.835 61.308 62.100 0.071 0.000 1.012 149 T CB 2.245 71.124 68.868 0.019 0.000 1.221 149 T HN 0.422 nan 8.240 nan 0.000 0.499 150 K N 1.067 121.550 120.400 0.139 0.000 2.443 150 K HA 0.582 4.903 4.320 0.001 0.000 0.252 150 K C -0.584 176.157 176.600 0.234 0.000 0.933 150 K CA -0.601 55.772 56.287 0.143 0.000 0.792 150 K CB 2.048 34.622 32.500 0.122 0.000 1.185 150 K HN 0.725 nan 8.250 nan 0.000 0.425 151 S N 2.517 118.343 115.700 0.210 0.000 2.562 151 S HA 0.189 4.660 4.470 0.001 0.000 0.281 151 S C -1.049 173.759 174.600 0.347 0.000 1.333 151 S CA -0.286 58.071 58.200 0.261 0.000 1.052 151 S CB 0.197 63.488 63.200 0.151 0.000 0.884 151 S HN 0.573 nan 8.310 nan 0.000 0.506 152 W N 2.085 123.479 121.300 0.157 0.000 2.998 152 W HA 0.653 5.313 4.660 0.001 0.000 0.335 152 W C -1.288 175.324 176.519 0.155 0.000 1.110 152 W CA -1.176 56.273 57.345 0.172 0.000 1.230 152 W CB 0.640 30.233 29.460 0.222 0.000 1.405 152 W HN 0.639 nan 8.180 nan 0.000 0.493 153 A N 7.074 129.842 122.820 -0.087 0.000 2.252 153 A HA 0.475 4.795 4.320 0.001 0.000 0.309 153 A C -0.767 176.510 177.584 -0.512 0.000 1.285 153 A CA -0.719 51.153 52.037 -0.275 0.000 0.900 153 A CB 0.377 19.318 19.000 -0.098 0.000 1.157 153 A HN 0.870 nan 8.150 nan 0.000 0.536 154 L N 2.622 123.403 121.223 -0.736 0.000 2.453 154 L HA 0.131 4.472 4.340 0.001 0.000 0.272 154 L C -0.140 176.551 176.870 -0.298 0.000 1.182 154 L CA 0.445 54.944 54.840 -0.569 0.000 0.858 154 L CB 0.673 42.418 42.059 -0.524 0.000 1.120 154 L HN 0.767 nan 8.230 nan 0.000 0.474 155 Q N 4.243 123.879 119.800 -0.273 0.000 2.425 155 Q HA 0.183 4.523 4.340 0.001 0.000 0.254 155 Q C -0.659 175.232 176.000 -0.182 0.000 1.032 155 Q CA -0.595 54.984 55.803 -0.374 0.000 0.798 155 Q CB 1.151 29.392 28.738 -0.829 0.000 1.210 155 Q HN 0.519 nan 8.270 nan 0.000 0.491 156 N N 0.863 119.495 118.700 -0.114 0.000 2.447 156 N HA 0.072 4.812 4.740 0.001 0.000 0.263 156 N C 0.978 176.467 175.510 -0.035 0.000 1.226 156 N CA 1.810 54.835 53.050 -0.041 0.000 0.906 156 N CB 0.547 39.015 38.487 -0.032 0.000 1.060 156 N HN 0.796 nan 8.380 nan 0.000 0.468 157 G N 1.863 110.660 108.800 -0.004 0.000 2.184 157 G HA2 -0.257 3.704 3.960 0.001 0.000 0.264 157 G HA3 -0.257 3.704 3.960 0.001 0.000 0.264 157 G C -0.201 174.689 174.900 -0.017 0.000 0.975 157 G CA 0.388 45.485 45.100 -0.005 0.000 0.642 157 G HN 0.586 nan 8.290 nan 0.000 0.536 158 K N 1.482 121.866 120.400 -0.026 0.000 2.110 158 K HA 0.424 4.745 4.320 0.001 0.000 0.263 158 K C 0.714 177.332 176.600 0.030 0.000 0.975 158 K CA -0.483 55.797 56.287 -0.012 0.000 0.895 158 K CB 1.159 33.610 32.500 -0.081 0.000 1.060 158 K HN 0.726 nan 8.250 nan 0.000 0.448 159 E N 0.749 120.956 120.200 0.011 0.000 2.313 159 E HA 0.494 4.845 4.350 0.001 0.000 0.276 159 E C -0.765 175.795 176.600 -0.066 0.000 1.031 159 E CA -0.819 55.540 56.400 -0.069 0.000 0.857 159 E CB 1.114 30.783 29.700 -0.052 0.000 1.040 159 E HN 0.453 nan 8.360 nan 0.000 0.408 160 A N 3.524 126.125 122.820 -0.366 0.000 2.342 160 A HA 0.393 4.714 4.320 0.001 0.000 0.323 160 A C -0.783 176.572 177.584 -0.382 0.000 1.125 160 A CA -0.909 50.800 52.037 -0.546 0.000 0.785 160 A CB 0.782 19.180 19.000 -1.003 0.000 1.221 160 A HN 0.712 nan 8.150 nan 0.000 0.463 161 N N 0.361 118.886 118.700 -0.291 0.000 2.422 161 N HA 0.518 5.258 4.740 0.001 0.000 0.266 161 N C -1.060 174.280 175.510 -0.283 0.000 1.007 161 N CA -0.013 52.905 53.050 -0.219 0.000 0.941 161 N CB 1.580 39.974 38.487 -0.155 0.000 1.115 161 N HN 0.362 nan 8.380 nan 0.000 0.492 162 V N 2.932 122.591 119.914 -0.424 0.000 2.555 162 V HA 0.487 4.608 4.120 0.001 0.000 0.302 162 V C -0.450 175.321 176.094 -0.539 0.000 1.038 162 V CA -0.749 61.217 62.300 -0.557 0.000 0.887 162 V CB 1.881 33.104 31.823 -0.999 0.000 0.991 162 V HN 0.266 nan 8.190 nan 0.000 0.434 163 V N 6.150 125.881 119.914 -0.305 0.000 2.487 163 V HA 0.561 4.681 4.120 0.001 0.000 0.298 163 V C -0.432 175.584 176.094 -0.130 0.000 1.028 163 V CA -0.387 61.788 62.300 -0.209 0.000 0.860 163 V CB 1.806 33.549 31.823 -0.133 0.000 0.991 163 V HN 0.688 nan 8.190 nan 0.000 0.427 164 I N 4.003 124.517 120.570 -0.093 0.000 2.436 164 I HA 0.804 4.975 4.170 0.001 0.000 0.289 164 I C 0.056 176.174 176.117 0.001 0.000 1.010 164 I CA -0.482 60.819 61.300 0.001 0.000 1.098 164 I CB 1.957 39.996 38.000 0.066 0.000 1.266 164 I HN 0.700 nan 8.210 nan 0.000 0.434 165 A N 6.166 128.958 122.820 -0.046 0.000 2.386 165 A HA 0.806 5.126 4.320 0.001 0.000 0.311 165 A C -1.604 175.848 177.584 -0.221 0.000 1.068 165 A CA -0.403 51.549 52.037 -0.141 0.000 0.743 165 A CB 1.440 20.373 19.000 -0.111 0.000 1.258 165 A HN 0.568 nan 8.150 nan 0.000 0.429 166 F N 2.850 122.425 119.950 -0.626 0.000 2.518 166 F HA 0.536 5.064 4.527 0.001 0.000 0.323 166 F C -0.543 175.051 175.800 -0.343 0.000 1.129 166 F CA -0.763 56.899 58.000 -0.563 0.000 0.920 166 F CB 1.746 40.149 39.000 -0.994 0.000 1.160 166 F HN 0.547 nan 8.300 nan 0.000 0.440 167 N N 4.631 122.804 118.700 -0.878 0.000 2.476 167 N HA 0.350 5.091 4.740 0.001 0.000 0.257 167 N C 0.376 175.411 175.510 -0.791 0.000 0.970 167 N CA 0.281 52.972 53.050 -0.598 0.000 0.938 167 N CB 1.904 40.165 38.487 -0.376 0.000 1.144 167 N HN 0.837 nan 8.380 nan 0.000 0.500 168 A N 3.779 126.340 122.820 -0.432 0.000 1.972 168 A HA -0.049 4.271 4.320 0.001 0.000 0.219 168 A C 2.026 179.529 177.584 -0.134 0.000 1.169 168 A CA 1.803 53.735 52.037 -0.175 0.000 0.635 168 A CB -0.534 18.503 19.000 0.061 0.000 0.810 168 A HN 0.745 nan 8.150 nan 0.000 0.446 169 A N -0.304 122.432 122.820 -0.139 0.000 1.877 169 A HA -0.093 4.228 4.320 0.001 0.000 0.216 169 A C 2.285 179.802 177.584 -0.112 0.000 1.186 169 A CA 2.377 54.357 52.037 -0.096 0.000 0.620 169 A CB -1.068 17.881 19.000 -0.086 0.000 0.822 169 A HN 0.789 nan 8.150 nan 0.000 0.443 170 T N -4.401 110.052 114.554 -0.169 0.000 3.069 170 T HA 0.125 4.476 4.350 0.001 0.000 0.252 170 T C 0.515 175.108 174.700 -0.179 0.000 1.053 170 T CA 0.333 62.341 62.100 -0.153 0.000 0.964 170 T CB -0.227 68.554 68.868 -0.146 0.000 1.005 170 T HN 0.413 nan 8.240 nan 0.000 0.532 171 N N 0.582 119.117 118.700 -0.276 0.000 2.696 171 N HA -0.131 4.609 4.740 0.001 0.000 0.249 171 N C -0.382 174.972 175.510 -0.261 0.000 1.090 171 N CA 0.477 53.366 53.050 -0.268 0.000 0.716 171 N CB -1.643 36.864 38.487 0.032 0.000 1.020 171 N HN 0.503 nan 8.380 nan 0.000 0.548 172 V N 0.796 120.475 119.914 -0.392 0.000 2.472 172 V HA 0.514 4.634 4.120 0.001 0.000 0.290 172 V C -0.082 175.885 176.094 -0.213 0.000 1.037 172 V CA -0.844 61.335 62.300 -0.200 0.000 0.908 172 V CB 1.833 33.567 31.823 -0.148 0.000 0.985 172 V HN 0.180 nan 8.190 nan 0.000 0.454 173 L N 6.121 127.366 121.223 0.035 0.000 2.296 173 L HA 0.690 5.030 4.340 0.001 0.000 0.286 173 L C -0.017 176.879 176.870 0.043 0.000 1.023 173 L CA 0.636 55.553 54.840 0.130 0.000 0.812 173 L CB 1.842 44.064 42.059 0.272 0.000 1.223 173 L HN 0.757 nan 8.230 nan 0.000 0.421 174 T N 4.194 118.754 114.554 0.011 0.000 2.841 174 T HA 0.705 5.056 4.350 0.001 0.000 0.283 174 T C -0.949 173.760 174.700 0.015 0.000 1.000 174 T CA -0.462 61.637 62.100 -0.002 0.000 0.977 174 T CB 1.718 70.564 68.868 -0.036 0.000 0.979 174 T HN 0.317 nan 8.240 nan 0.000 0.446 175 V N 2.207 122.133 119.914 0.020 0.000 2.588 175 V HA 0.753 4.873 4.120 0.001 0.000 0.304 175 V C -0.297 175.804 176.094 0.012 0.000 1.042 175 V CA -0.736 61.583 62.300 0.031 0.000 0.877 175 V CB 1.974 33.822 31.823 0.042 0.000 0.996 175 V HN 0.888 nan 8.190 nan 0.000 0.425 176 S N 5.041 120.736 115.700 -0.009 0.000 2.594 176 S HA 0.712 5.182 4.470 0.001 0.000 0.296 176 S C -1.359 173.208 174.600 -0.055 0.000 1.124 176 S CA -0.486 57.697 58.200 -0.027 0.000 1.011 176 S CB 1.283 64.455 63.200 -0.047 0.000 1.016 176 S HN 0.642 nan 8.310 nan 0.000 0.485 177 L N 5.148 126.338 121.223 -0.056 0.000 2.322 177 L HA 0.771 5.111 4.340 0.001 0.000 0.281 177 L C -0.841 175.928 176.870 -0.169 0.000 1.014 177 L CA 0.188 54.942 54.840 -0.143 0.000 0.815 177 L CB 1.096 43.057 42.059 -0.163 0.000 1.247 177 L HN 0.714 nan 8.230 nan 0.000 0.421 178 T N 5.110 119.526 114.554 -0.231 0.000 2.848 178 T HA 0.535 4.886 4.350 0.001 0.000 0.285 178 T C -1.125 173.436 174.700 -0.230 0.000 0.995 178 T CA -0.161 61.843 62.100 -0.160 0.000 0.970 178 T CB 1.018 69.837 68.868 -0.082 0.000 0.976 178 T HN 0.343 nan 8.240 nan 0.000 0.441 179 Y N 1.974 122.279 120.300 0.008 0.000 2.342 179 Y HA 0.492 5.043 4.550 0.001 0.000 0.334 179 Y C -1.459 174.435 175.900 -0.009 0.000 1.067 179 Y CA -2.111 55.985 58.100 -0.007 0.000 1.128 179 Y CB 0.158 38.629 38.460 0.019 0.000 1.200 179 Y HN 0.530 nan 8.280 nan 0.000 0.464 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.145 63.100 0.076 0.000 0.800 180 P CB 0.000 31.730 31.700 0.050 0.000 0.726