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 1lod_1_E 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 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.122 62.100 0.036 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 E N 0.671 120.903 120.200 0.053 0.000 2.304 2 E HA 0.634 4.993 4.350 0.015 0.000 0.277 2 E C -1.335 175.308 176.600 0.071 0.000 0.898 2 E CA -0.780 55.663 56.400 0.072 0.000 0.764 2 E CB 2.601 32.366 29.700 0.109 0.000 1.216 2 E HN 0.470 nan 8.360 nan 0.000 0.419 3 T N 1.204 115.801 114.554 0.072 0.000 2.912 3 T HA 0.534 4.893 4.350 0.015 0.000 0.299 3 T C -1.178 173.571 174.700 0.083 0.000 1.052 3 T CA -0.373 61.770 62.100 0.072 0.000 0.996 3 T CB 1.873 70.774 68.868 0.056 0.000 1.070 3 T HN 0.320 nan 8.240 nan 0.000 0.465 4 T N 2.567 117.175 114.554 0.090 0.000 2.921 4 T HA 0.696 5.055 4.350 0.015 0.000 0.297 4 T C -1.081 173.669 174.700 0.083 0.000 1.013 4 T CA -0.679 61.490 62.100 0.115 0.000 0.990 4 T CB 1.453 70.410 68.868 0.149 0.000 1.023 4 T HN 0.557 nan 8.240 nan 0.000 0.447 5 S N 2.346 118.096 115.700 0.084 0.000 2.564 5 S HA 0.948 5.427 4.470 0.015 0.000 0.274 5 S C -1.278 173.374 174.600 0.086 0.000 1.124 5 S CA -1.035 57.166 58.200 0.002 0.000 0.869 5 S CB 1.540 64.730 63.200 -0.016 0.000 1.105 5 S HN 0.794 nan 8.310 nan 0.000 0.472 6 F N -1.300 118.561 119.950 -0.148 0.000 2.741 6 F HA 0.856 5.391 4.527 0.014 0.000 0.311 6 F C -0.984 174.746 175.800 -0.117 0.000 1.149 6 F CA -0.869 57.042 58.000 -0.147 0.000 0.930 6 F CB 1.032 39.852 39.000 -0.300 0.000 1.312 6 F HN 0.683 nan 8.300 nan 0.000 0.450 7 S N 1.323 117.068 115.700 0.074 0.000 2.536 7 S HA 0.850 5.329 4.470 0.015 0.000 0.271 7 S C -1.588 173.038 174.600 0.044 0.000 1.134 7 S CA -0.673 57.516 58.200 -0.019 0.000 0.897 7 S CB 1.651 64.817 63.200 -0.057 0.000 1.094 7 S HN 0.872 nan 8.310 nan 0.000 0.473 8 I N 2.666 123.215 120.570 -0.035 0.000 2.503 8 I HA 0.281 4.460 4.170 0.015 0.000 0.282 8 I C 0.533 176.486 176.117 -0.274 0.000 1.059 8 I CA -0.539 60.632 61.300 -0.215 0.000 1.081 8 I CB 2.146 39.867 38.000 -0.465 0.000 1.210 8 I HN 0.772 nan 8.210 nan 0.000 0.450 9 T N 3.618 118.066 114.554 -0.177 0.000 3.067 9 T HA 0.033 4.392 4.350 0.015 0.000 0.261 9 T C 0.454 175.089 174.700 -0.108 0.000 1.110 9 T CA 1.067 63.105 62.100 -0.104 0.000 1.113 9 T CB -0.023 68.812 68.868 -0.056 0.000 0.917 9 T HN 0.463 nan 8.240 nan 0.000 0.499 10 K N 0.324 120.611 120.400 -0.189 0.000 2.575 10 K HA 0.358 4.687 4.320 0.015 0.000 0.255 10 K C -1.834 174.674 176.600 -0.154 0.000 0.953 10 K CA -0.603 55.638 56.287 -0.077 0.000 0.840 10 K CB 0.827 33.322 32.500 -0.009 0.000 1.303 10 K HN -0.102 nan 8.250 nan 0.000 0.438 11 F N 1.539 121.534 119.950 0.075 0.000 2.375 11 F HA 0.535 5.070 4.527 0.015 0.000 0.333 11 F C 1.288 177.132 175.800 0.074 0.000 1.104 11 F CA 0.522 58.576 58.000 0.089 0.000 1.149 11 F CB 1.715 40.773 39.000 0.098 0.000 1.190 11 F HN 0.595 nan 8.300 nan 0.000 0.533 12 G N 1.655 110.603 108.800 0.246 0.000 2.644 12 G HA2 0.450 4.419 3.960 0.015 0.000 0.307 12 G HA3 0.450 4.419 3.960 0.015 0.000 0.307 12 G C -2.173 172.822 174.900 0.157 0.000 1.250 12 G CA -1.415 43.779 45.100 0.157 0.000 0.996 12 G HN 0.367 nan 8.290 nan 0.000 0.489 13 P HA -0.038 nan 4.420 nan 0.000 0.218 13 P C -0.136 177.211 177.300 0.079 0.000 1.148 13 P CA 1.192 64.342 63.100 0.083 0.000 0.822 13 P CB 0.164 31.901 31.700 0.061 0.000 0.784 14 D N -0.075 120.380 120.400 0.091 0.000 2.446 14 D HA 0.184 4.832 4.640 0.015 0.000 0.251 14 D C -0.596 175.790 176.300 0.143 0.000 1.137 14 D CA -0.746 53.316 54.000 0.102 0.000 0.890 14 D CB 0.717 41.559 40.800 0.069 0.000 1.071 14 D HN -0.183 nan 8.370 nan 0.000 0.528 15 Q N 1.712 121.650 119.800 0.231 0.000 2.673 15 Q HA 0.161 4.510 4.340 0.015 0.000 0.224 15 Q C 0.813 176.947 176.000 0.224 0.000 1.226 15 Q CA -0.083 55.874 55.803 0.257 0.000 1.019 15 Q CB 0.822 29.806 28.738 0.409 0.000 1.312 15 Q HN 0.399 nan 8.270 nan 0.000 0.566 16 Q N 0.845 120.717 119.800 0.120 0.000 2.364 16 Q HA -0.100 4.249 4.340 0.015 0.000 0.207 16 Q C 0.598 176.578 176.000 -0.034 0.000 0.970 16 Q CA 1.007 56.843 55.803 0.055 0.000 0.888 16 Q CB 0.273 29.027 28.738 0.026 0.000 0.951 16 Q HN 0.645 nan 8.270 nan 0.000 0.469 17 N N -0.129 118.537 118.700 -0.057 0.000 2.370 17 N HA 0.011 4.760 4.740 0.015 0.000 0.198 17 N C -0.443 174.901 175.510 -0.277 0.000 1.156 17 N CA 0.190 53.126 53.050 -0.190 0.000 0.839 17 N CB 0.216 38.624 38.487 -0.132 0.000 0.989 17 N HN 0.023 nan 8.380 nan 0.000 0.468 18 L N 0.664 121.748 121.223 -0.232 0.000 2.342 18 L HA 0.559 4.908 4.340 0.015 0.000 0.271 18 L C -0.322 176.195 176.870 -0.590 0.000 1.008 18 L CA -0.985 53.608 54.840 -0.413 0.000 0.818 18 L CB 2.045 43.852 42.059 -0.420 0.000 1.296 18 L HN -0.009 nan 8.230 nan 0.000 0.427 19 I N 2.616 122.835 120.570 -0.585 0.000 2.339 19 I HA 0.319 4.498 4.170 0.015 0.000 0.290 19 I C -0.920 174.863 176.117 -0.556 0.000 0.994 19 I CA -0.349 60.690 61.300 -0.435 0.000 1.191 19 I CB 0.948 38.796 38.000 -0.254 0.000 1.343 19 I HN 0.283 nan 8.210 nan 0.000 0.458 20 F N 4.816 124.758 119.950 -0.014 0.000 2.404 20 F HA 0.499 5.036 4.527 0.016 0.000 0.339 20 F C 0.383 176.185 175.800 0.003 0.000 1.105 20 F CA -0.327 57.675 58.000 0.003 0.000 1.087 20 F CB 1.143 40.158 39.000 0.024 0.000 1.143 20 F HN 0.380 nan 8.300 nan 0.000 0.491 21 Q N 0.887 120.783 119.800 0.159 0.000 2.423 21 Q HA 0.610 4.959 4.340 0.015 0.000 0.278 21 Q C 0.359 176.415 176.000 0.093 0.000 1.097 21 Q CA -0.560 55.297 55.803 0.090 0.000 0.809 21 Q CB 2.626 31.386 28.738 0.037 0.000 1.391 21 Q HN 0.895 nan 8.270 nan 0.000 0.428 22 G N 1.669 110.505 108.800 0.060 0.000 2.566 22 G HA2 -0.298 3.671 3.960 0.015 0.000 0.280 22 G HA3 -0.298 3.671 3.960 0.015 0.000 0.280 22 G C -0.143 174.804 174.900 0.079 0.000 1.225 22 G CA 0.277 45.409 45.100 0.054 0.000 0.966 22 G HN 0.770 nan 8.290 nan 0.000 0.560 23 D N 2.096 122.549 120.400 0.089 0.000 2.319 23 D HA 0.262 4.911 4.640 0.015 0.000 0.230 23 D C 1.458 177.871 176.300 0.188 0.000 1.094 23 D CA 0.858 54.927 54.000 0.115 0.000 0.856 23 D CB -0.378 40.486 40.800 0.108 0.000 0.915 23 D HN 0.725 nan 8.370 nan 0.000 0.517 24 G N 1.076 109.985 108.800 0.182 0.000 2.340 24 G HA2 0.253 4.222 3.960 0.015 0.000 0.245 24 G HA3 0.253 4.222 3.960 0.015 0.000 0.245 24 G C -0.495 174.500 174.900 0.158 0.000 1.294 24 G CA 0.151 45.374 45.100 0.205 0.000 0.896 24 G HN 0.145 nan 8.290 nan 0.000 0.522 25 Y N -1.094 119.109 120.300 -0.160 0.000 2.705 25 Y HA 0.806 5.365 4.550 0.015 0.000 0.332 25 Y C -0.397 175.307 175.900 -0.327 0.000 1.221 25 Y CA -1.520 56.301 58.100 -0.464 0.000 1.059 25 Y CB 0.970 39.245 38.460 -0.309 0.000 1.298 25 Y HN 0.495 nan 8.280 nan 0.000 0.459 26 T N 0.152 114.549 114.554 -0.260 0.000 2.885 26 T HA 0.498 4.857 4.350 0.015 0.000 0.285 26 T C 0.038 174.735 174.700 -0.004 0.000 1.019 26 T CA -0.032 61.977 62.100 -0.152 0.000 1.010 26 T CB 1.698 70.552 68.868 -0.024 0.000 1.022 26 T HN 0.897 nan 8.240 nan 0.000 0.466 27 T N 2.279 116.826 114.554 -0.013 0.000 3.111 27 T HA 0.346 4.705 4.350 0.015 0.000 0.236 27 T C -0.127 174.624 174.700 0.086 0.000 0.984 27 T CA 0.049 62.189 62.100 0.068 0.000 1.195 27 T CB 0.026 68.895 68.868 0.001 0.000 0.929 27 T HN 0.603 nan 8.240 nan 0.000 0.431 28 K N 0.845 121.298 120.400 0.090 0.000 2.473 28 K HA -0.053 4.276 4.320 0.015 0.000 0.378 28 K C -0.784 175.874 176.600 0.097 0.000 1.508 28 K CA 0.415 56.755 56.287 0.088 0.000 1.218 28 K CB -0.368 32.172 32.500 0.066 0.000 1.434 28 K HN 0.281 nan 8.250 nan 0.000 0.454 29 E N 0.202 120.478 120.200 0.127 0.000 4.586 29 E HA -0.293 4.066 4.350 0.015 0.000 0.271 29 E C -0.494 176.251 176.600 0.241 0.000 0.767 29 E CA 1.949 58.441 56.400 0.153 0.000 1.491 29 E CB -0.594 29.167 29.700 0.101 0.000 1.758 29 E HN 0.711 nan 8.360 nan 0.000 0.398 30 R N 0.188 120.795 120.500 0.178 0.000 2.740 30 R HA 0.572 4.921 4.340 0.015 0.000 0.282 30 R C -1.088 175.147 176.300 -0.109 0.000 0.969 30 R CA -1.011 55.153 56.100 0.106 0.000 0.918 30 R CB 1.606 31.913 30.300 0.011 0.000 1.175 30 R HN -0.023 nan 8.270 nan 0.000 0.464 31 L N 1.841 122.804 121.223 -0.433 0.000 2.255 31 L HA 0.316 4.665 4.340 0.015 0.000 0.289 31 L C -0.325 176.339 176.870 -0.343 0.000 1.046 31 L CA 0.295 54.781 54.840 -0.590 0.000 0.816 31 L CB 1.327 42.728 42.059 -1.096 0.000 1.197 31 L HN 0.689 nan 8.230 nan 0.000 0.427 32 T N 3.952 118.271 114.554 -0.391 0.000 2.767 32 T HA 0.428 4.787 4.350 0.015 0.000 0.284 32 T C 0.981 175.552 174.700 -0.215 0.000 0.973 32 T CA -0.593 61.314 62.100 -0.322 0.000 0.996 32 T CB 0.729 69.328 68.868 -0.449 0.000 0.927 32 T HN 0.668 nan 8.240 nan 0.000 0.456 33 L N 2.944 124.138 121.223 -0.048 0.000 2.298 33 L HA 0.305 4.654 4.340 0.015 0.000 0.209 33 L C 1.087 177.997 176.870 0.067 0.000 1.084 33 L CA 0.250 55.117 54.840 0.046 0.000 0.816 33 L CB 0.169 42.300 42.059 0.121 0.000 0.967 33 L HN 0.655 nan 8.230 nan 0.000 0.460 34 T N 0.047 114.638 114.554 0.062 0.000 2.993 34 T HA 0.306 4.665 4.350 0.015 0.000 0.312 34 T C -0.746 173.997 174.700 0.071 0.000 1.115 34 T CA -0.765 61.385 62.100 0.084 0.000 1.027 34 T CB 2.332 71.261 68.868 0.102 0.000 1.116 34 T HN -0.139 nan 8.240 nan 0.000 0.464 35 K N 1.427 121.881 120.400 0.091 0.000 2.098 35 K HA 0.621 4.950 4.320 0.015 0.000 0.257 35 K C 0.128 176.772 176.600 0.073 0.000 0.999 35 K CA -0.674 55.664 56.287 0.085 0.000 0.924 35 K CB 1.182 33.749 32.500 0.112 0.000 1.028 35 K HN 0.675 nan 8.250 nan 0.000 0.466 36 A N 2.177 125.035 122.820 0.064 0.000 2.899 36 A HA 0.297 4.626 4.320 0.015 0.000 0.287 36 A C -0.256 177.359 177.584 0.051 0.000 1.715 36 A CA -0.196 51.876 52.037 0.059 0.000 1.393 36 A CB -0.478 18.553 19.000 0.053 0.000 1.070 36 A HN 0.315 nan 8.150 nan 0.000 0.587 37 V N 2.163 122.107 119.914 0.051 0.000 3.007 37 V HA 0.441 4.570 4.120 0.015 0.000 0.311 37 V C 0.216 176.332 176.094 0.037 0.000 1.120 37 V CA -0.949 61.377 62.300 0.042 0.000 0.980 37 V CB 2.207 34.058 31.823 0.047 0.000 1.033 37 V HN 0.943 nan 8.190 nan 0.000 0.429 38 R N 2.344 122.860 120.500 0.027 0.000 2.490 38 R HA 0.311 4.660 4.340 0.015 0.000 0.280 38 R C 0.458 176.768 176.300 0.017 0.000 1.077 38 R CA 0.540 56.650 56.100 0.017 0.000 1.065 38 R CB -0.039 30.269 30.300 0.014 0.000 1.003 38 R HN 0.810 nan 8.270 nan 0.000 0.470 39 N N 1.139 119.846 118.700 0.011 0.000 2.705 39 N HA -0.230 4.519 4.740 0.015 0.000 0.255 39 N C -1.312 174.212 175.510 0.024 0.000 1.008 39 N CA 1.307 54.366 53.050 0.015 0.000 0.742 39 N CB -0.853 37.642 38.487 0.013 0.000 0.906 39 N HN 0.797 nan 8.380 nan 0.000 0.541 40 T N -3.710 110.864 114.554 0.033 0.000 2.930 40 T HA 0.804 5.163 4.350 0.015 0.000 0.290 40 T C -0.146 174.581 174.700 0.044 0.000 1.052 40 T CA -0.854 61.270 62.100 0.040 0.000 1.017 40 T CB 2.576 71.475 68.868 0.052 0.000 1.137 40 T HN -0.071 nan 8.240 nan 0.000 0.511 41 V N 0.195 120.134 119.914 0.042 0.000 2.760 41 V HA 0.860 4.989 4.120 0.015 0.000 0.309 41 V C 0.243 176.367 176.094 0.051 0.000 1.077 41 V CA -0.633 61.688 62.300 0.036 0.000 0.910 41 V CB 1.923 33.752 31.823 0.010 0.000 1.008 41 V HN 1.393 nan 8.190 nan 0.000 0.424 42 G N 3.633 112.469 108.800 0.060 0.000 2.701 42 G HA2 0.799 4.768 3.960 0.015 0.000 0.300 42 G HA3 0.799 4.768 3.960 0.015 0.000 0.300 42 G C -1.268 173.677 174.900 0.075 0.000 1.410 42 G CA -0.735 44.416 45.100 0.085 0.000 1.014 42 G HN 0.564 nan 8.290 nan 0.000 0.509 43 R N -0.101 120.453 120.500 0.091 0.000 2.799 43 R HA 0.841 5.190 4.340 0.015 0.000 0.270 43 R C -1.267 175.082 176.300 0.081 0.000 1.010 43 R CA -1.041 55.110 56.100 0.085 0.000 0.916 43 R CB 2.655 33.003 30.300 0.079 0.000 1.228 43 R HN 0.896 nan 8.270 nan 0.000 0.469 44 A N 2.063 124.891 122.820 0.012 0.000 2.491 44 A HA 0.594 4.923 4.320 0.015 0.000 0.293 44 A C -1.424 176.051 177.584 -0.182 0.000 1.047 44 A CA -0.639 51.324 52.037 -0.124 0.000 0.735 44 A CB 1.178 20.121 19.000 -0.095 0.000 1.281 44 A HN 0.502 nan 8.150 nan 0.000 0.398 45 L N 1.576 122.647 121.223 -0.254 0.000 2.354 45 L HA 0.512 4.861 4.340 0.015 0.000 0.269 45 L C -0.513 176.227 176.870 -0.217 0.000 1.005 45 L CA -0.996 53.695 54.840 -0.248 0.000 0.819 45 L CB 1.710 43.631 42.059 -0.230 0.000 1.311 45 L HN 0.769 nan 8.230 nan 0.000 0.423 46 Y N 0.773 120.896 120.300 -0.295 0.000 2.442 46 Y HA 0.011 4.569 4.550 0.014 0.000 0.330 46 Y C 1.534 177.255 175.900 -0.299 0.000 1.129 46 Y CA -0.057 57.825 58.100 -0.364 0.000 1.365 46 Y CB 1.439 39.630 38.460 -0.449 0.000 1.233 46 Y HN 0.765 nan 8.280 nan 0.000 0.529 47 S N 1.788 116.984 115.700 -0.840 0.000 2.400 47 S HA -0.129 4.350 4.470 0.015 0.000 0.232 47 S C 1.064 175.321 174.600 -0.571 0.000 1.025 47 S CA 0.847 58.676 58.200 -0.619 0.000 0.993 47 S CB -0.519 62.357 63.200 -0.540 0.000 0.808 47 S HN 0.570 nan 8.310 nan 0.000 0.478 48 S N 3.074 118.315 115.700 -0.764 0.000 2.523 48 S HA 0.459 4.938 4.470 0.015 0.000 0.275 48 S C -2.618 171.916 174.600 -0.109 0.000 1.281 48 S CA -1.713 56.307 58.200 -0.300 0.000 1.050 48 S CB 0.090 63.212 63.200 -0.131 0.000 0.937 48 S HN 0.156 nan 8.310 nan 0.000 0.492 49 P HA 0.139 nan 4.420 nan 0.000 0.266 49 P C -0.642 176.654 177.300 -0.006 0.000 1.186 49 P CA 0.040 63.102 63.100 -0.064 0.000 0.767 49 P CB 0.153 31.797 31.700 -0.094 0.000 0.820 50 I N -1.686 118.885 120.570 0.002 0.000 2.646 50 I HA 0.418 4.597 4.170 0.015 0.000 0.299 50 I C -0.482 175.671 176.117 0.059 0.000 1.036 50 I CA -0.698 60.630 61.300 0.047 0.000 1.074 50 I CB 2.009 40.039 38.000 0.051 0.000 1.258 50 I HN 0.298 nan 8.210 nan 0.000 0.430 51 H N 4.725 123.777 119.070 -0.030 0.000 2.911 51 H HA 0.337 4.904 4.556 0.018 0.000 0.273 51 H C 0.386 175.702 175.328 -0.021 0.000 1.157 51 H CA -0.379 55.635 56.048 -0.057 0.000 1.402 51 H CB 1.311 31.048 29.762 -0.041 0.000 1.463 51 H HN 0.821 nan 8.280 nan 0.000 0.475 52 I N 6.328 126.944 120.570 0.077 0.000 3.035 52 I HA 0.053 4.232 4.170 0.015 0.000 0.271 52 I C -0.325 175.896 176.117 0.174 0.000 1.190 52 I CA 0.168 61.526 61.300 0.096 0.000 1.472 52 I CB 0.240 38.291 38.000 0.086 0.000 1.116 52 I HN 0.535 nan 8.210 nan 0.000 0.443 53 W N -0.774 120.494 121.300 -0.054 0.000 3.005 53 W HA 0.482 5.146 4.660 0.007 0.000 0.343 53 W C -1.929 174.509 176.519 -0.135 0.000 1.243 53 W CA -1.094 56.202 57.345 -0.082 0.000 1.186 53 W CB 0.226 29.688 29.460 0.003 0.000 1.453 53 W HN -0.158 nan 8.180 nan 0.000 0.575 54 D N 0.294 120.743 120.400 0.083 0.000 2.629 54 D HA 0.328 4.977 4.640 0.015 0.000 0.250 54 D C 0.989 177.416 176.300 0.211 0.000 1.126 54 D CA -0.270 53.713 54.000 -0.027 0.000 0.852 54 D CB 2.346 43.104 40.800 -0.070 0.000 1.335 54 D HN 0.350 nan 8.370 nan 0.000 0.518 55 S N 3.456 119.207 115.700 0.085 0.000 2.423 55 S HA -0.138 4.341 4.470 0.015 0.000 0.231 55 S C 1.412 176.125 174.600 0.189 0.000 1.014 55 S CA 0.507 58.880 58.200 0.289 0.000 0.965 55 S CB -0.093 63.203 63.200 0.160 0.000 0.785 55 S HN 0.389 nan 8.310 nan 0.000 0.495 56 K N 1.591 122.060 120.400 0.113 0.000 2.366 56 K HA 0.103 4.432 4.320 0.015 0.000 0.198 56 K C 1.932 178.583 176.600 0.086 0.000 1.044 56 K CA 1.375 57.713 56.287 0.086 0.000 0.973 56 K CB -0.752 31.784 32.500 0.059 0.000 0.767 56 K HN 0.791 nan 8.250 nan 0.000 0.475 57 T N -4.992 109.623 114.554 0.102 0.000 2.964 57 T HA 0.274 4.633 4.350 0.015 0.000 0.250 57 T C 1.443 176.204 174.700 0.101 0.000 0.982 57 T CA 0.540 62.691 62.100 0.085 0.000 0.959 57 T CB 0.554 69.462 68.868 0.068 0.000 1.141 57 T HN 0.187 nan 8.240 nan 0.000 0.494 58 G N 2.104 110.997 108.800 0.155 0.000 2.176 58 G HA2 -0.246 3.723 3.960 0.015 0.000 0.253 58 G HA3 -0.246 3.723 3.960 0.015 0.000 0.253 58 G C -0.159 174.827 174.900 0.144 0.000 0.979 58 G CA -0.111 45.083 45.100 0.156 0.000 0.641 58 G HN 0.634 nan 8.290 nan 0.000 0.530 59 N N -0.095 118.686 118.700 0.134 0.000 2.492 59 N HA 0.454 5.203 4.740 0.015 0.000 0.260 59 N C 0.227 175.843 175.510 0.175 0.000 1.215 59 N CA 0.579 53.699 53.050 0.117 0.000 0.923 59 N CB 1.968 40.500 38.487 0.076 0.000 1.092 59 N HN 0.875 nan 8.380 nan 0.000 0.448 60 V N -0.208 119.814 119.914 0.181 0.000 2.823 60 V HA 0.843 4.972 4.120 0.015 0.000 0.312 60 V C -0.205 176.032 176.094 0.239 0.000 1.072 60 V CA -0.941 61.511 62.300 0.253 0.000 0.937 60 V CB 1.501 33.480 31.823 0.261 0.000 1.013 60 V HN 0.786 nan 8.190 nan 0.000 0.430 61 A N 4.575 127.547 122.820 0.253 0.000 2.366 61 A HA 0.486 4.815 4.320 0.015 0.000 0.249 61 A C 0.234 178.046 177.584 0.381 0.000 1.084 61 A CA -0.421 51.770 52.037 0.257 0.000 0.794 61 A CB -0.047 19.093 19.000 0.233 0.000 1.034 61 A HN 0.947 nan 8.150 nan 0.000 0.491 62 N N -0.043 118.825 118.700 0.280 0.000 2.487 62 N HA 0.674 5.423 4.740 0.015 0.000 0.292 62 N C -0.999 174.701 175.510 0.316 0.000 1.108 62 N CA 0.241 53.438 53.050 0.245 0.000 0.956 62 N CB 1.423 39.965 38.487 0.092 0.000 1.176 62 N HN 0.604 nan 8.380 nan 0.000 0.484 63 F N -1.344 118.724 119.950 0.196 0.000 2.686 63 F HA 0.710 5.244 4.527 0.012 0.000 0.311 63 F C -1.344 174.509 175.800 0.089 0.000 1.128 63 F CA -1.049 57.022 58.000 0.118 0.000 0.946 63 F CB 0.967 40.041 39.000 0.123 0.000 1.336 63 F HN 0.145 nan 8.300 nan 0.000 0.457 64 V N 0.699 120.738 119.914 0.209 0.000 2.971 64 V HA 0.836 4.965 4.120 0.015 0.000 0.309 64 V C -1.495 174.669 176.094 0.116 0.000 1.130 64 V CA 0.089 62.428 62.300 0.065 0.000 0.964 64 V CB 2.214 34.026 31.823 -0.018 0.000 1.029 64 V HN 1.275 nan 8.190 nan 0.000 0.427 65 T N 3.587 118.162 114.554 0.035 0.000 2.923 65 T HA 0.776 5.135 4.350 0.015 0.000 0.311 65 T C -0.993 173.670 174.700 -0.062 0.000 1.183 65 T CA 0.191 62.265 62.100 -0.042 0.000 1.020 65 T CB 1.553 70.344 68.868 -0.128 0.000 1.165 65 T HN 1.381 nan 8.240 nan 0.000 0.482 66 S N 2.788 118.471 115.700 -0.029 0.000 2.569 66 S HA 0.957 5.436 4.470 0.015 0.000 0.280 66 S C -1.215 173.447 174.600 0.103 0.000 1.111 66 S CA -0.872 57.274 58.200 -0.089 0.000 0.887 66 S CB 1.477 64.608 63.200 -0.114 0.000 1.095 66 S HN 0.905 nan 8.310 nan 0.000 0.476 67 F N -1.799 118.143 119.950 -0.012 0.000 2.693 67 F HA 0.811 5.346 4.527 0.014 0.000 0.309 67 F C -0.841 174.997 175.800 0.064 0.000 1.129 67 F CA -0.960 57.074 58.000 0.057 0.000 0.948 67 F CB 1.113 40.182 39.000 0.115 0.000 1.315 67 F HN 0.671 nan 8.300 nan 0.000 0.447 68 T N 0.557 115.273 114.554 0.271 0.000 2.829 68 T HA 0.803 5.162 4.350 0.015 0.000 0.280 68 T C -1.032 173.815 174.700 0.246 0.000 0.999 68 T CA -0.543 61.636 62.100 0.132 0.000 0.983 68 T CB 1.753 70.650 68.868 0.048 0.000 0.968 68 T HN 0.984 nan 8.240 nan 0.000 0.446 69 F N 0.278 120.175 119.950 -0.087 0.000 2.650 69 F HA 0.914 5.450 4.527 0.015 0.000 0.320 69 F C -1.918 173.790 175.800 -0.153 0.000 1.091 69 F CA -1.618 56.278 58.000 -0.174 0.000 0.962 69 F CB 1.154 39.885 39.000 -0.450 0.000 1.363 69 F HN 0.468 nan 8.300 nan 0.000 0.482 70 V N 2.655 122.489 119.914 -0.134 0.000 2.709 70 V HA 0.500 4.629 4.120 0.015 0.000 0.308 70 V C -0.572 175.530 176.094 0.012 0.000 1.062 70 V CA -0.733 61.486 62.300 -0.135 0.000 0.901 70 V CB 1.952 33.749 31.823 -0.044 0.000 1.003 70 V HN 0.744 nan 8.190 nan 0.000 0.425 71 I N 3.163 123.761 120.570 0.047 0.000 2.441 71 I HA 0.512 4.691 4.170 0.015 0.000 0.295 71 I C -1.076 175.087 176.117 0.078 0.000 0.994 71 I CA -0.288 61.097 61.300 0.142 0.000 1.144 71 I CB 2.027 40.184 38.000 0.262 0.000 1.314 71 I HN 0.648 nan 8.210 nan 0.000 0.445 72 D N 5.337 125.779 120.400 0.070 0.000 2.386 72 D HA 0.571 5.220 4.640 0.015 0.000 0.247 72 D C -0.889 175.436 176.300 0.042 0.000 1.336 72 D CA -0.089 53.934 54.000 0.038 0.000 0.976 72 D CB 1.275 42.093 40.800 0.029 0.000 1.257 72 D HN 0.603 nan 8.370 nan 0.000 0.570 73 A N 3.768 126.606 122.820 0.029 0.000 2.306 73 A HA 0.637 4.966 4.320 0.015 0.000 0.330 73 A C -1.419 176.172 177.584 0.011 0.000 1.146 73 A CA -1.193 50.861 52.037 0.029 0.000 0.827 73 A CB 0.931 19.946 19.000 0.026 0.000 1.178 73 A HN 0.536 nan 8.150 nan 0.000 0.490 74 P HA -0.137 nan 4.420 nan 0.000 0.222 74 P C -0.209 177.095 177.300 0.007 0.000 1.142 74 P CA 1.657 64.769 63.100 0.021 0.000 0.788 74 P CB -0.306 31.416 31.700 0.037 0.000 0.767 75 N N -3.401 115.285 118.700 -0.025 0.000 3.348 75 N HA 0.101 4.850 4.740 0.015 0.000 0.233 75 N C -0.098 175.280 175.510 -0.221 0.000 1.440 75 N CA -0.591 52.396 53.050 -0.106 0.000 0.887 75 N CB -0.184 38.289 38.487 -0.023 0.000 1.410 75 N HN -0.289 nan 8.380 nan 0.000 0.502 76 S N -1.519 113.887 115.700 -0.490 0.000 2.701 76 S HA 0.110 4.589 4.470 0.015 0.000 0.220 76 S C 0.009 174.295 174.600 -0.524 0.000 0.954 76 S CA 0.080 57.989 58.200 -0.485 0.000 0.936 76 S CB -0.865 62.042 63.200 -0.488 0.000 0.777 76 S HN 0.571 nan 8.310 nan 0.000 0.518 77 Y N 1.090 121.400 120.300 0.017 0.000 2.558 77 Y HA 0.380 4.939 4.550 0.015 0.000 0.273 77 Y C 0.812 176.748 175.900 0.061 0.000 1.100 77 Y CA -0.772 57.342 58.100 0.023 0.000 1.276 77 Y CB -0.185 38.284 38.460 0.016 0.000 1.196 77 Y HN 0.251 nan 8.280 nan 0.000 0.527 78 N N 1.457 120.250 118.700 0.156 0.000 3.091 78 N HA 0.340 5.089 4.740 0.015 0.000 0.255 78 N C -1.314 174.278 175.510 0.137 0.000 1.204 78 N CA 0.191 53.340 53.050 0.165 0.000 0.990 78 N CB 1.714 40.287 38.487 0.144 0.000 1.260 78 N HN -0.103 nan 8.380 nan 0.000 0.502 79 V N 0.458 120.478 119.914 0.177 0.000 2.531 79 V HA 0.896 5.025 4.120 0.015 0.000 0.301 79 V C -0.172 176.077 176.094 0.258 0.000 1.034 79 V CA -0.822 61.575 62.300 0.162 0.000 0.865 79 V CB 1.555 33.443 31.823 0.108 0.000 0.995 79 V HN 0.548 nan 8.190 nan 0.000 0.424 80 A N 2.573 125.503 122.820 0.185 0.000 2.610 80 A HA 0.689 5.018 4.320 0.015 0.000 0.291 80 A C -0.190 177.471 177.584 0.129 0.000 1.086 80 A CA -0.349 51.788 52.037 0.166 0.000 0.677 80 A CB 1.778 20.731 19.000 -0.078 0.000 1.278 80 A HN 0.651 nan 8.150 nan 0.000 0.414 81 D N -0.375 120.108 120.400 0.139 0.000 2.392 81 D HA 0.401 5.050 4.640 0.015 0.000 0.206 81 D C 0.857 177.321 176.300 0.273 0.000 1.046 81 D CA 1.786 55.897 54.000 0.185 0.000 0.865 81 D CB 1.119 41.986 40.800 0.112 0.000 0.969 81 D HN 1.301 nan 8.370 nan 0.000 0.509 82 G N 0.383 109.359 108.800 0.293 0.000 2.334 82 G HA2 0.143 4.112 3.960 0.015 0.000 0.315 82 G HA3 0.143 4.112 3.960 0.015 0.000 0.315 82 G C -1.817 173.314 174.900 0.385 0.000 1.284 82 G CA -0.626 44.703 45.100 0.381 0.000 0.985 82 G HN 0.104 nan 8.290 nan 0.000 0.504 83 F N -0.387 119.691 119.950 0.212 0.000 2.654 83 F HA 0.822 5.358 4.527 0.015 0.000 0.308 83 F C -0.736 175.177 175.800 0.189 0.000 1.108 83 F CA -0.203 57.876 58.000 0.131 0.000 0.957 83 F CB 2.276 41.299 39.000 0.039 0.000 1.309 83 F HN 0.761 nan 8.300 nan 0.000 0.446 84 T N 4.481 118.608 114.554 -0.712 0.000 2.912 84 T HA 0.461 4.820 4.350 0.015 0.000 0.299 84 T C -1.974 172.465 174.700 -0.435 0.000 1.052 84 T CA -0.368 61.523 62.100 -0.348 0.000 0.996 84 T CB 1.215 69.977 68.868 -0.177 0.000 1.070 84 T HN 0.524 nan 8.240 nan 0.000 0.465 85 F N 5.779 125.618 119.950 -0.186 0.000 2.420 85 F HA 0.758 5.293 4.527 0.013 0.000 0.342 85 F C -1.176 174.650 175.800 0.042 0.000 1.113 85 F CA -1.233 56.672 58.000 -0.158 0.000 1.059 85 F CB 0.491 39.485 39.000 -0.010 0.000 1.128 85 F HN 0.562 nan 8.300 nan 0.000 0.475 86 F N 4.880 124.313 119.950 -0.862 0.000 2.629 86 F HA 0.809 5.345 4.527 0.015 0.000 0.316 86 F C -1.945 173.403 175.800 -0.753 0.000 1.081 86 F CA -1.725 55.893 58.000 -0.637 0.000 0.954 86 F CB 1.195 39.937 39.000 -0.430 0.000 1.337 86 F HN 0.272 nan 8.300 nan 0.000 0.474 87 I N 2.174 122.564 120.570 -0.299 0.000 2.436 87 I HA 0.785 4.963 4.170 0.015 0.000 0.289 87 I C -0.468 175.621 176.117 -0.046 0.000 1.010 87 I CA -0.754 60.381 61.300 -0.276 0.000 1.098 87 I CB 1.545 39.433 38.000 -0.187 0.000 1.266 87 I HN 1.031 nan 8.210 nan 0.000 0.434 88 A N 6.625 129.416 122.820 -0.048 0.000 2.583 88 A HA 0.891 5.219 4.320 0.015 0.000 0.289 88 A C -2.834 174.735 177.584 -0.024 0.000 1.151 88 A CA -1.407 50.642 52.037 0.020 0.000 0.695 88 A CB 0.888 19.971 19.000 0.138 0.000 1.290 88 A HN 0.436 nan 8.150 nan 0.000 0.419 89 P HA 0.145 nan 4.420 nan 0.000 0.267 89 P C 1.052 178.320 177.300 -0.052 0.000 1.195 89 P CA -0.198 62.880 63.100 -0.036 0.000 0.773 89 P CB 0.440 32.119 31.700 -0.034 0.000 0.837 90 V N 1.354 121.228 119.914 -0.066 0.000 2.453 90 V HA -0.216 3.913 4.120 0.015 0.000 0.252 90 V C 1.316 177.365 176.094 -0.075 0.000 1.068 90 V CA 2.487 64.739 62.300 -0.080 0.000 1.070 90 V CB -1.003 30.767 31.823 -0.087 0.000 0.664 90 V HN 0.735 nan 8.190 nan 0.000 0.461 91 D N -1.417 118.945 120.400 -0.063 0.000 2.427 91 D HA 0.029 4.678 4.640 0.015 0.000 0.224 91 D C 0.828 177.097 176.300 -0.052 0.000 1.157 91 D CA -0.048 53.917 54.000 -0.059 0.000 0.828 91 D CB -0.503 40.264 40.800 -0.055 0.000 0.974 91 D HN 0.258 nan 8.370 nan 0.000 0.498 92 T N 0.798 115.325 114.554 -0.044 0.000 2.891 92 T HA 0.024 4.383 4.350 0.015 0.000 0.296 92 T C 0.060 174.733 174.700 -0.045 0.000 1.025 92 T CA 0.237 62.314 62.100 -0.039 0.000 1.149 92 T CB 0.255 69.132 68.868 0.015 0.000 1.007 92 T HN -0.024 nan 8.240 nan 0.000 0.528 93 K N 4.877 125.235 120.400 -0.070 0.000 2.295 93 K HA 0.493 4.822 4.320 0.015 0.000 0.239 93 K C -2.631 173.907 176.600 -0.103 0.000 0.991 93 K CA -2.441 53.806 56.287 -0.068 0.000 0.845 93 K CB 1.350 33.813 32.500 -0.061 0.000 1.197 93 K HN 0.357 nan 8.250 nan 0.000 0.441 94 P HA 0.059 nan 4.420 nan 0.000 0.268 94 P C -0.107 177.108 177.300 -0.141 0.000 1.204 94 P CA 0.096 63.117 63.100 -0.131 0.000 0.768 94 P CB 0.644 32.296 31.700 -0.081 0.000 0.842 95 Q N 0.981 120.667 119.800 -0.191 0.000 2.681 95 Q HA 0.287 4.636 4.340 0.015 0.000 0.174 95 Q C 0.219 176.145 176.000 -0.124 0.000 1.063 95 Q CA -0.150 55.551 55.803 -0.170 0.000 0.880 95 Q CB -0.610 27.995 28.738 -0.223 0.000 3.009 95 Q HN 0.313 nan 8.270 nan 0.000 0.427 96 T N 0.950 115.430 114.554 -0.123 0.000 2.930 96 T HA 0.352 4.711 4.350 0.015 0.000 0.306 96 T C 0.514 175.243 174.700 0.047 0.000 1.045 96 T CA 0.087 62.148 62.100 -0.066 0.000 1.134 96 T CB 0.543 69.282 68.868 -0.214 0.000 0.961 96 T HN 0.551 nan 8.240 nan 0.000 0.545 97 G N 0.594 109.437 108.800 0.070 0.000 2.504 97 G HA2 0.535 4.504 3.960 0.015 0.000 0.257 97 G HA3 0.535 4.504 3.960 0.015 0.000 0.257 97 G C 0.930 175.929 174.900 0.165 0.000 1.451 97 G CA -0.104 45.049 45.100 0.088 0.000 1.059 97 G HN 1.144 nan 8.290 nan 0.000 0.550 98 G N -0.672 108.191 108.800 0.105 0.000 2.622 98 G HA2 -0.030 3.939 3.960 0.015 0.000 0.307 98 G HA3 -0.030 3.939 3.960 0.015 0.000 0.307 98 G C 1.481 176.446 174.900 0.109 0.000 1.226 98 G CA 1.119 46.269 45.100 0.082 0.000 0.997 98 G HN 1.803 nan 8.290 nan 0.000 0.551 99 G N -1.355 107.522 108.800 0.128 0.000 2.679 99 G HA2 0.214 4.183 3.960 0.015 0.000 0.212 99 G HA3 0.214 4.183 3.960 0.015 0.000 0.212 99 G C 1.274 176.226 174.900 0.087 0.000 1.137 99 G CA 1.460 46.686 45.100 0.210 0.000 0.787 99 G HN 0.579 nan 8.290 nan 0.000 0.534 100 Y N -0.419 119.967 120.300 0.143 0.000 2.511 100 Y HA 0.326 4.885 4.550 0.014 0.000 0.279 100 Y C 1.677 177.581 175.900 0.008 0.000 1.157 100 Y CA -0.459 57.637 58.100 -0.006 0.000 1.300 100 Y CB 0.144 38.577 38.460 -0.045 0.000 1.052 100 Y HN 0.012 nan 8.280 nan 0.000 0.529 101 L N -0.484 120.813 121.223 0.125 0.000 4.429 101 L HA -0.350 3.999 4.340 0.015 0.000 0.422 101 L C 1.377 178.204 176.870 -0.071 0.000 1.149 101 L CA 0.767 55.633 54.840 0.043 0.000 0.972 101 L CB -1.902 40.185 42.059 0.048 0.000 2.059 101 L HN 0.479 nan 8.230 nan 0.000 0.870 102 G N -1.804 106.953 108.800 -0.072 0.000 2.148 102 G HA2 -0.273 3.696 3.960 0.015 0.000 0.254 102 G HA3 -0.273 3.696 3.960 0.015 0.000 0.254 102 G C 0.414 175.102 174.900 -0.354 0.000 0.981 102 G CA 0.352 45.352 45.100 -0.166 0.000 0.670 102 G HN 0.343 nan 8.290 nan 0.000 0.528 103 V N -1.562 118.095 119.914 -0.429 0.000 3.480 103 V HA 0.521 4.650 4.120 0.015 0.000 0.263 103 V C 0.479 176.027 176.094 -0.910 0.000 1.442 103 V CA 0.867 62.664 62.300 -0.839 0.000 1.053 103 V CB 0.182 31.368 31.823 -1.061 0.000 0.846 103 V HN 0.222 nan 8.190 nan 0.000 0.440 104 F N -0.276 119.569 119.950 -0.175 0.000 2.679 104 F HA 0.548 5.083 4.527 0.014 0.000 0.341 104 F C 1.001 176.678 175.800 -0.205 0.000 1.095 104 F CA -0.834 57.068 58.000 -0.163 0.000 1.004 104 F CB 1.157 40.081 39.000 -0.127 0.000 1.388 104 F HN -0.266 nan 8.300 nan 0.000 0.505 105 N N -0.878 117.794 118.700 -0.046 0.000 2.168 105 N HA 0.082 4.831 4.740 0.015 0.000 0.216 105 N C -0.589 174.599 175.510 -0.538 0.000 1.259 105 N CA 0.370 53.182 53.050 -0.396 0.000 0.902 105 N CB 1.196 39.529 38.487 -0.256 0.000 1.079 105 N HN 0.518 nan 8.380 nan 0.000 0.507 106 S N -0.263 115.314 115.700 -0.205 0.000 2.638 106 S HA 0.312 4.791 4.470 0.015 0.000 0.274 106 S C 0.499 175.084 174.600 -0.024 0.000 1.157 106 S CA -0.699 57.467 58.200 -0.056 0.000 0.826 106 S CB 2.183 65.349 63.200 -0.057 0.000 1.139 106 S HN 0.112 nan 8.310 nan 0.000 0.474 107 K N 0.006 120.421 120.400 0.026 0.000 2.432 107 K HA 0.109 4.438 4.320 0.015 0.000 0.196 107 K C -0.386 176.206 176.600 -0.013 0.000 1.038 107 K CA 0.499 56.763 56.287 -0.039 0.000 0.986 107 K CB -0.312 32.298 32.500 0.183 0.000 0.782 107 K HN 0.544 nan 8.250 nan 0.000 0.485 108 D N 1.025 121.430 120.400 0.009 0.000 2.264 108 D HA -0.010 4.639 4.640 0.015 0.000 0.249 108 D C -0.975 175.338 176.300 0.022 0.000 1.070 108 D CA -0.453 53.570 54.000 0.038 0.000 0.912 108 D CB 0.702 41.531 40.800 0.049 0.000 1.193 108 D HN 0.075 nan 8.370 nan 0.000 0.427 109 Y N 1.753 122.022 120.300 -0.051 0.000 2.713 109 Y HA -0.018 4.541 4.550 0.014 0.000 0.341 109 Y C 0.008 175.889 175.900 -0.031 0.000 1.167 109 Y CA 0.143 58.211 58.100 -0.053 0.000 1.503 109 Y CB 0.218 38.657 38.460 -0.036 0.000 1.199 109 Y HN 0.104 nan 8.280 nan 0.000 0.525 110 D N 5.625 125.787 120.400 -0.396 0.000 2.454 110 D HA 0.099 4.748 4.640 0.015 0.000 0.225 110 D C 0.699 176.765 176.300 -0.390 0.000 1.081 110 D CA -0.661 53.186 54.000 -0.256 0.000 0.864 110 D CB 0.935 41.646 40.800 -0.149 0.000 1.040 110 D HN 0.650 nan 8.370 nan 0.000 0.517 111 K N 1.152 121.393 120.400 -0.265 0.000 2.360 111 K HA -0.170 4.159 4.320 0.015 0.000 0.201 111 K C 1.255 177.799 176.600 -0.094 0.000 1.046 111 K CA 1.889 58.079 56.287 -0.162 0.000 0.940 111 K CB -0.666 31.878 32.500 0.074 0.000 0.748 111 K HN 0.295 nan 8.250 nan 0.000 0.465 112 T N -3.425 111.081 114.554 -0.080 0.000 3.148 112 T HA 0.088 4.447 4.350 0.015 0.000 0.253 112 T C 1.867 176.533 174.700 -0.055 0.000 1.134 112 T CA 0.514 62.585 62.100 -0.047 0.000 1.051 112 T CB -0.123 68.723 68.868 -0.037 0.000 0.959 112 T HN 0.249 nan 8.240 nan 0.000 0.525 113 S N 1.690 117.342 115.700 -0.080 0.000 2.348 113 S HA -0.153 4.326 4.470 0.015 0.000 0.221 113 S C 1.189 175.767 174.600 -0.036 0.000 1.033 113 S CA 1.460 59.628 58.200 -0.053 0.000 1.010 113 S CB -0.628 62.562 63.200 -0.016 0.000 0.891 113 S HN 0.739 nan 8.310 nan 0.000 0.442 114 Q N 0.580 120.367 119.800 -0.023 0.000 2.435 114 Q HA -0.140 4.209 4.340 0.015 0.000 0.286 114 Q C -0.824 175.187 176.000 0.018 0.000 1.229 114 Q CA 0.764 56.575 55.803 0.013 0.000 0.884 114 Q CB -2.154 26.598 28.738 0.023 0.000 1.245 114 Q HN 0.425 nan 8.270 nan 0.000 0.488 115 T N 0.147 114.721 114.554 0.033 0.000 2.824 115 T HA 0.577 4.936 4.350 0.015 0.000 0.282 115 T C -0.259 174.531 174.700 0.150 0.000 0.993 115 T CA -0.475 61.636 62.100 0.019 0.000 0.967 115 T CB 1.875 70.629 68.868 -0.188 0.000 0.960 115 T HN 0.275 nan 8.240 nan 0.000 0.441 116 V N 0.498 120.488 119.914 0.127 0.000 2.540 116 V HA 1.024 5.153 4.120 0.015 0.000 0.302 116 V C -0.391 175.808 176.094 0.176 0.000 1.035 116 V CA -1.023 61.388 62.300 0.186 0.000 0.873 116 V CB 1.005 32.911 31.823 0.138 0.000 0.992 116 V HN 1.093 nan 8.190 nan 0.000 0.428 117 A N 4.078 127.045 122.820 0.245 0.000 2.413 117 A HA 0.913 5.242 4.320 0.015 0.000 0.307 117 A C -0.825 176.870 177.584 0.185 0.000 1.087 117 A CA -0.788 51.365 52.037 0.193 0.000 0.750 117 A CB 2.215 21.308 19.000 0.155 0.000 1.296 117 A HN 1.296 nan 8.150 nan 0.000 0.423 118 V N 2.555 122.580 119.914 0.185 0.000 2.347 118 V HA 0.404 4.532 4.120 0.015 0.000 0.280 118 V C -0.058 175.983 176.094 -0.089 0.000 1.021 118 V CA -0.304 62.041 62.300 0.075 0.000 0.847 118 V CB 1.056 32.997 31.823 0.198 0.000 0.990 118 V HN 1.025 nan 8.190 nan 0.000 0.444 119 E N 4.244 124.291 120.200 -0.256 0.000 2.221 119 E HA 0.692 5.051 4.350 0.015 0.000 0.268 119 E C -1.657 174.572 176.600 -0.619 0.000 0.933 119 E CA -0.794 55.460 56.400 -0.243 0.000 0.809 119 E CB 2.061 31.738 29.700 -0.039 0.000 1.190 119 E HN 0.388 nan 8.360 nan 0.000 0.406 120 F N 1.286 121.276 119.950 0.067 0.000 2.552 120 F HA 0.230 4.766 4.527 0.014 0.000 0.369 120 F C -0.568 175.392 175.800 0.266 0.000 1.112 120 F CA -0.932 57.079 58.000 0.019 0.000 1.129 120 F CB 1.379 40.377 39.000 -0.005 0.000 1.360 120 F HN 0.431 nan 8.300 nan 0.000 0.473 121 D N 1.516 122.072 120.400 0.260 0.000 2.317 121 D HA 0.185 4.834 4.640 0.015 0.000 0.234 121 D C 0.961 177.471 176.300 0.350 0.000 1.112 121 D CA -0.042 54.076 54.000 0.196 0.000 0.840 121 D CB 1.453 42.133 40.800 -0.199 0.000 1.078 121 D HN 0.528 nan 8.370 nan 0.000 0.486 122 T N 0.836 115.632 114.554 0.403 0.000 3.069 122 T HA 0.222 4.581 4.350 0.015 0.000 0.252 122 T C 0.276 175.173 174.700 0.329 0.000 1.053 122 T CA -0.443 61.850 62.100 0.322 0.000 0.964 122 T CB -0.240 68.809 68.868 0.301 0.000 1.005 122 T HN 0.224 nan 8.240 nan 0.000 0.532 123 F N 1.846 121.920 119.950 0.206 0.000 2.561 123 F HA 0.560 5.095 4.527 0.015 0.000 0.313 123 F C -1.291 174.646 175.800 0.229 0.000 1.126 123 F CA -2.246 55.866 58.000 0.187 0.000 0.918 123 F CB 1.496 40.579 39.000 0.137 0.000 1.199 123 F HN 0.089 nan 8.300 nan 0.000 0.444 124 Y N 5.479 125.463 120.300 -0.526 0.000 2.436 124 Y HA 0.360 4.919 4.550 0.015 0.000 0.336 124 Y C -0.992 174.659 175.900 -0.416 0.000 1.049 124 Y CA -0.608 57.276 58.100 -0.361 0.000 1.294 124 Y CB 0.239 38.479 38.460 -0.367 0.000 1.179 124 Y HN 0.577 nan 8.280 nan 0.000 0.520 125 N N 3.466 121.765 118.700 -0.667 0.000 2.524 125 N HA 0.129 4.878 4.740 0.015 0.000 0.261 125 N C 0.762 175.566 175.510 -1.176 0.000 0.998 125 N CA -0.016 52.566 53.050 -0.780 0.000 0.915 125 N CB 1.391 39.302 38.487 -0.959 0.000 1.187 125 N HN 0.698 nan 8.380 nan 0.000 0.507 126 T N -0.963 112.907 114.554 -1.139 0.000 2.803 126 T HA -0.232 4.127 4.350 0.015 0.000 0.269 126 T C 1.846 176.221 174.700 -0.542 0.000 1.052 126 T CA 1.206 62.753 62.100 -0.921 0.000 1.136 126 T CB -0.189 68.376 68.868 -0.506 0.000 0.864 126 T HN 0.415 nan 8.240 nan 0.000 0.467 127 A N 0.837 123.295 122.820 -0.603 0.000 2.019 127 A HA 0.102 4.431 4.320 0.015 0.000 0.219 127 A C 1.944 179.413 177.584 -0.192 0.000 1.164 127 A CA 1.477 53.292 52.037 -0.370 0.000 0.644 127 A CB -0.864 17.906 19.000 -0.384 0.000 0.805 127 A HN 1.040 nan 8.150 nan 0.000 0.449 128 W N -2.763 118.492 121.300 -0.075 0.000 2.120 128 W HA 0.407 5.076 4.660 0.016 0.000 0.227 128 W C -0.861 175.667 176.519 0.014 0.000 0.910 128 W CA -0.538 56.793 57.345 -0.024 0.000 1.111 128 W CB -0.064 29.379 29.460 -0.028 0.000 0.887 128 W HN -0.153 nan 8.180 nan 0.000 0.598 129 D N 3.145 123.493 120.400 -0.086 0.000 2.362 129 D HA 0.174 4.823 4.640 0.015 0.000 0.242 129 D C -2.149 174.245 176.300 0.157 0.000 1.132 129 D CA -1.402 52.693 54.000 0.158 0.000 0.907 129 D CB 0.499 41.406 40.800 0.177 0.000 1.195 129 D HN -0.274 nan 8.370 nan 0.000 0.429 130 P HA -0.053 nan 4.420 nan 0.000 0.261 130 P C 0.649 177.965 177.300 0.027 0.000 1.173 130 P CA 0.261 63.342 63.100 -0.032 0.000 0.760 130 P CB 0.416 31.995 31.700 -0.202 0.000 0.783 131 S N 2.682 118.400 115.700 0.030 0.000 2.400 131 S HA -0.243 4.236 4.470 0.015 0.000 0.232 131 S C 1.358 175.860 174.600 -0.163 0.000 1.025 131 S CA 1.541 59.747 58.200 0.010 0.000 0.993 131 S CB -1.195 62.015 63.200 0.017 0.000 0.808 131 S HN 0.603 nan 8.310 nan 0.000 0.478 132 N N 2.013 120.610 118.700 -0.172 0.000 2.585 132 N HA 0.126 4.875 4.740 0.015 0.000 0.188 132 N C 1.286 176.582 175.510 -0.357 0.000 1.102 132 N CA 0.869 53.794 53.050 -0.207 0.000 0.920 132 N CB -1.113 37.296 38.487 -0.131 0.000 0.963 132 N HN 0.604 nan 8.380 nan 0.000 0.447 133 G N -0.976 107.431 108.800 -0.656 0.000 2.168 133 G HA2 -0.329 3.640 3.960 0.015 0.000 0.263 133 G HA3 -0.329 3.640 3.960 0.015 0.000 0.263 133 G C -0.574 174.090 174.900 -0.393 0.000 0.977 133 G CA 0.346 44.863 45.100 -0.971 0.000 0.659 133 G HN 0.538 nan 8.290 nan 0.000 0.533 134 D N 0.121 120.396 120.400 -0.208 0.000 2.372 134 D HA 0.471 5.120 4.640 0.015 0.000 0.243 134 D C 1.244 177.658 176.300 0.190 0.000 1.121 134 D CA -0.148 53.834 54.000 -0.030 0.000 0.898 134 D CB 0.434 41.236 40.800 0.003 0.000 1.202 134 D HN 0.333 nan 8.370 nan 0.000 0.428 135 R N 2.106 122.738 120.500 0.219 0.000 2.694 135 R HA 0.313 4.662 4.340 0.015 0.000 0.268 135 R C -0.035 176.637 176.300 0.620 0.000 1.061 135 R CA -0.106 56.208 56.100 0.357 0.000 1.133 135 R CB 0.509 30.805 30.300 -0.007 0.000 1.020 135 R HN 0.675 nan 8.270 nan 0.000 0.475 136 H N -0.427 118.998 119.070 0.592 0.000 2.987 136 H HA 0.306 4.871 4.556 0.015 0.000 0.316 136 H C -1.128 174.435 175.328 0.393 0.000 1.380 136 H CA -0.912 55.432 56.048 0.493 0.000 1.160 136 H CB 0.617 30.540 29.762 0.268 0.000 1.865 136 H HN 0.378 nan 8.280 nan 0.000 0.521 137 I N 0.868 121.576 120.570 0.230 0.000 2.412 137 I HA 0.602 4.781 4.170 0.015 0.000 0.296 137 I C 0.534 176.644 176.117 -0.010 0.000 0.987 137 I CA -0.391 60.832 61.300 -0.128 0.000 1.180 137 I CB 1.925 39.819 38.000 -0.176 0.000 1.340 137 I HN 0.776 nan 8.210 nan 0.000 0.455 138 G N 6.124 114.866 108.800 -0.096 0.000 2.612 138 G HA2 0.709 4.678 3.960 0.015 0.000 0.298 138 G HA3 0.709 4.678 3.960 0.015 0.000 0.298 138 G C -1.133 173.758 174.900 -0.015 0.000 1.336 138 G CA -0.516 44.602 45.100 0.030 0.000 0.953 138 G HN 0.453 nan 8.290 nan 0.000 0.482 139 I N 1.981 122.572 120.570 0.035 0.000 2.328 139 I HA 0.217 4.396 4.170 0.015 0.000 0.287 139 I C -0.901 175.255 176.117 0.064 0.000 1.012 139 I CA -0.720 60.615 61.300 0.058 0.000 1.195 139 I CB 1.486 39.530 38.000 0.073 0.000 1.350 139 I HN 0.242 nan 8.210 nan 0.000 0.464 140 D N 6.486 126.933 120.400 0.079 0.000 2.232 140 D HA 0.316 4.965 4.640 0.015 0.000 0.242 140 D C -0.438 175.909 176.300 0.078 0.000 1.093 140 D CA -0.096 53.917 54.000 0.022 0.000 0.845 140 D CB 2.706 43.519 40.800 0.022 0.000 1.124 140 D HN 0.179 nan 8.370 nan 0.000 0.467 141 V N 2.854 122.772 119.914 0.006 0.000 2.419 141 V HA 0.292 4.421 4.120 0.015 0.000 0.287 141 V C -0.333 175.744 176.094 -0.028 0.000 1.017 141 V CA -0.591 61.754 62.300 0.074 0.000 0.844 141 V CB 0.631 32.531 31.823 0.129 0.000 1.011 141 V HN 0.584 nan 8.190 nan 0.000 0.429 142 N N 3.002 121.672 118.700 -0.049 0.000 2.741 142 N HA -0.165 4.584 4.740 0.015 0.000 0.251 142 N C -0.163 175.090 175.510 -0.428 0.000 1.112 142 N CA 1.601 54.521 53.050 -0.217 0.000 0.750 142 N CB -1.303 36.793 38.487 -0.652 0.000 1.119 142 N HN 1.187 nan 8.380 nan 0.000 0.561 143 S N -1.093 114.098 115.700 -0.848 0.000 2.586 143 S HA 0.436 4.915 4.470 0.015 0.000 0.277 143 S C 0.134 173.956 174.600 -1.298 0.000 1.131 143 S CA -0.677 57.023 58.200 -0.833 0.000 0.848 143 S CB 0.783 63.784 63.200 -0.331 0.000 1.091 143 S HN 0.022 nan 8.310 nan 0.000 0.453 144 I N 2.763 122.788 120.570 -0.908 0.000 3.444 144 I HA 0.312 4.491 4.170 0.015 0.000 0.287 144 I C 0.763 176.590 176.117 -0.483 0.000 1.302 144 I CA 0.732 61.595 61.300 -0.729 0.000 1.368 144 I CB -0.387 37.171 38.000 -0.737 0.000 1.048 144 I HN 0.552 nan 8.210 nan 0.000 0.487 145 K N 1.053 121.258 120.400 -0.325 0.000 2.266 145 K HA 0.279 4.608 4.320 0.015 0.000 0.274 145 K C -0.076 176.499 176.600 -0.040 0.000 1.090 145 K CA -0.276 55.978 56.287 -0.054 0.000 0.925 145 K CB 0.445 32.962 32.500 0.029 0.000 1.225 145 K HN 0.110 nan 8.250 nan 0.000 0.458 146 S N 4.077 119.793 115.700 0.027 0.000 2.561 146 S HA -0.058 4.421 4.470 0.015 0.000 0.294 146 S C 1.555 176.181 174.600 0.044 0.000 1.294 146 S CA -0.207 58.017 58.200 0.040 0.000 1.055 146 S CB 0.161 63.425 63.200 0.108 0.000 0.819 146 S HN 0.724 nan 8.310 nan 0.000 0.503 147 I N -0.408 120.186 120.570 0.041 0.000 2.761 147 I HA 0.177 4.356 4.170 0.015 0.000 0.261 147 I C 0.695 176.841 176.117 0.048 0.000 1.198 147 I CA 0.665 61.991 61.300 0.043 0.000 1.482 147 I CB -0.225 37.803 38.000 0.046 0.000 1.100 147 I HN 0.525 nan 8.210 nan 0.000 0.445 148 N N 0.124 118.859 118.700 0.058 0.000 2.446 148 N HA 0.403 5.151 4.740 0.015 0.000 0.272 148 N C -0.986 174.572 175.510 0.079 0.000 1.127 148 N CA -0.360 52.726 53.050 0.059 0.000 0.896 148 N CB 1.863 40.381 38.487 0.052 0.000 1.658 148 N HN 0.221 nan 8.380 nan 0.000 0.483 149 T N -0.738 113.869 114.554 0.088 0.000 2.865 149 T HA 0.665 5.024 4.350 0.015 0.000 0.294 149 T C -1.158 173.610 174.700 0.113 0.000 1.119 149 T CA -0.755 61.424 62.100 0.130 0.000 1.007 149 T CB 2.147 71.112 68.868 0.161 0.000 1.225 149 T HN 0.474 nan 8.240 nan 0.000 0.515 150 K N 0.429 120.923 120.400 0.156 0.000 2.535 150 K HA 0.582 4.911 4.320 0.015 0.000 0.251 150 K C -0.915 175.830 176.600 0.242 0.000 0.942 150 K CA -0.361 56.017 56.287 0.151 0.000 0.798 150 K CB 2.109 34.681 32.500 0.121 0.000 1.267 150 K HN 0.687 nan 8.250 nan 0.000 0.434 151 S N 2.890 118.722 115.700 0.221 0.000 2.572 151 S HA 0.359 4.838 4.470 0.015 0.000 0.279 151 S C -1.090 173.744 174.600 0.390 0.000 1.341 151 S CA -0.246 58.121 58.200 0.278 0.000 1.043 151 S CB 0.052 63.347 63.200 0.158 0.000 0.887 151 S HN 0.600 nan 8.310 nan 0.000 0.516 152 W N 1.737 123.150 121.300 0.188 0.000 2.998 152 W HA 0.657 5.327 4.660 0.016 0.000 0.335 152 W C -1.341 175.287 176.519 0.182 0.000 1.110 152 W CA -1.127 56.338 57.345 0.201 0.000 1.230 152 W CB 0.690 30.304 29.460 0.258 0.000 1.405 152 W HN 0.656 nan 8.180 nan 0.000 0.493 153 A N 6.885 129.656 122.820 -0.081 0.000 2.260 153 A HA 0.522 4.851 4.320 0.015 0.000 0.314 153 A C -1.017 176.248 177.584 -0.532 0.000 1.257 153 A CA -0.790 51.070 52.037 -0.295 0.000 0.871 153 A CB 0.593 19.529 19.000 -0.106 0.000 1.166 153 A HN 0.890 nan 8.150 nan 0.000 0.522 154 L N 2.689 123.464 121.223 -0.746 0.000 2.410 154 L HA 0.150 4.499 4.340 0.015 0.000 0.273 154 L C -0.079 176.609 176.870 -0.303 0.000 1.152 154 L CA 0.170 54.647 54.840 -0.604 0.000 0.855 154 L CB 0.708 42.438 42.059 -0.549 0.000 1.129 154 L HN 0.767 nan 8.230 nan 0.000 0.463 155 Q N 4.282 123.924 119.800 -0.264 0.000 2.430 155 Q HA 0.148 4.497 4.340 0.015 0.000 0.245 155 Q C -0.458 175.442 176.000 -0.167 0.000 1.021 155 Q CA -0.586 54.991 55.803 -0.377 0.000 0.867 155 Q CB 0.862 29.127 28.738 -0.788 0.000 1.210 155 Q HN 0.500 nan 8.270 nan 0.000 0.487 156 N N 1.040 119.656 118.700 -0.141 0.000 2.412 156 N HA -0.019 4.730 4.740 0.015 0.000 0.254 156 N C 1.039 176.513 175.510 -0.061 0.000 1.232 156 N CA 1.865 54.867 53.050 -0.081 0.000 0.880 156 N CB 0.585 39.009 38.487 -0.105 0.000 1.076 156 N HN 0.804 nan 8.380 nan 0.000 0.458 157 G N 2.055 110.841 108.800 -0.025 0.000 2.212 157 G HA2 -0.295 3.674 3.960 0.015 0.000 0.266 157 G HA3 -0.295 3.674 3.960 0.015 0.000 0.266 157 G C 0.015 174.904 174.900 -0.017 0.000 0.978 157 G CA 0.665 45.754 45.100 -0.019 0.000 0.632 157 G HN 0.642 nan 8.290 nan 0.000 0.537 158 K N 1.365 121.759 120.400 -0.010 0.000 2.110 158 K HA 0.443 4.772 4.320 0.015 0.000 0.263 158 K C 0.459 177.085 176.600 0.043 0.000 0.975 158 K CA -0.534 55.765 56.287 0.020 0.000 0.895 158 K CB 0.987 33.491 32.500 0.007 0.000 1.060 158 K HN 0.523 nan 8.250 nan 0.000 0.448 159 E N 1.166 121.371 120.200 0.008 0.000 2.313 159 E HA 0.367 4.726 4.350 0.015 0.000 0.276 159 E C -0.952 175.558 176.600 -0.149 0.000 1.031 159 E CA -0.668 55.675 56.400 -0.095 0.000 0.857 159 E CB 1.278 30.938 29.700 -0.067 0.000 1.040 159 E HN 0.484 nan 8.360 nan 0.000 0.408 160 A N 3.895 126.433 122.820 -0.470 0.000 2.342 160 A HA 0.388 4.717 4.320 0.015 0.000 0.323 160 A C -0.645 176.661 177.584 -0.463 0.000 1.125 160 A CA -0.880 50.735 52.037 -0.703 0.000 0.785 160 A CB 0.690 18.993 19.000 -1.162 0.000 1.221 160 A HN 0.751 nan 8.150 nan 0.000 0.463 161 N N 0.757 119.251 118.700 -0.344 0.000 2.400 161 N HA 0.542 5.291 4.740 0.015 0.000 0.288 161 N C -1.214 174.105 175.510 -0.319 0.000 1.024 161 N CA -0.538 52.360 53.050 -0.252 0.000 0.894 161 N CB 2.139 40.522 38.487 -0.174 0.000 1.173 161 N HN 0.347 nan 8.380 nan 0.000 0.487 162 V N 2.251 121.888 119.914 -0.461 0.000 2.680 162 V HA 0.464 4.593 4.120 0.015 0.000 0.309 162 V C -0.245 175.541 176.094 -0.512 0.000 1.052 162 V CA -0.706 61.259 62.300 -0.558 0.000 0.908 162 V CB 2.166 33.407 31.823 -0.970 0.000 1.001 162 V HN 0.316 nan 8.190 nan 0.000 0.431 163 V N 5.414 125.148 119.914 -0.301 0.000 2.588 163 V HA 0.573 4.702 4.120 0.015 0.000 0.304 163 V C -0.565 175.442 176.094 -0.144 0.000 1.042 163 V CA -0.399 61.773 62.300 -0.214 0.000 0.877 163 V CB 1.920 33.660 31.823 -0.138 0.000 0.996 163 V HN 0.684 nan 8.190 nan 0.000 0.425 164 I N 3.779 124.282 120.570 -0.112 0.000 2.436 164 I HA 0.832 5.011 4.170 0.015 0.000 0.289 164 I C 0.011 176.084 176.117 -0.074 0.000 1.010 164 I CA -0.534 60.743 61.300 -0.039 0.000 1.098 164 I CB 2.005 40.020 38.000 0.025 0.000 1.266 164 I HN 0.696 nan 8.210 nan 0.000 0.434 165 A N 5.850 128.601 122.820 -0.116 0.000 2.414 165 A HA 0.820 5.149 4.320 0.015 0.000 0.306 165 A C -1.666 175.746 177.584 -0.286 0.000 1.054 165 A CA -0.409 51.497 52.037 -0.218 0.000 0.724 165 A CB 1.544 20.453 19.000 -0.151 0.000 1.267 165 A HN 0.569 nan 8.150 nan 0.000 0.418 166 F N 2.432 121.979 119.950 -0.672 0.000 2.518 166 F HA 0.465 4.999 4.527 0.011 0.000 0.323 166 F C -0.323 175.289 175.800 -0.314 0.000 1.129 166 F CA -0.609 57.059 58.000 -0.552 0.000 0.920 166 F CB 1.647 40.098 39.000 -0.915 0.000 1.160 166 F HN 0.631 nan 8.300 nan 0.000 0.440 167 N N 4.794 123.010 118.700 -0.805 0.000 2.469 167 N HA 0.389 5.138 4.740 0.015 0.000 0.253 167 N C 0.334 175.394 175.510 -0.749 0.000 0.970 167 N CA 0.173 52.898 53.050 -0.541 0.000 0.940 167 N CB 1.859 40.132 38.487 -0.357 0.000 1.128 167 N HN 0.845 nan 8.380 nan 0.000 0.503 168 A N 3.617 126.208 122.820 -0.382 0.000 2.015 168 A HA -0.040 4.289 4.320 0.015 0.000 0.219 168 A C 2.062 179.573 177.584 -0.122 0.000 1.163 168 A CA 1.526 53.473 52.037 -0.150 0.000 0.646 168 A CB -0.386 18.697 19.000 0.139 0.000 0.806 168 A HN 0.770 nan 8.150 nan 0.000 0.448 169 A N -0.327 122.415 122.820 -0.129 0.000 1.972 169 A HA -0.068 4.261 4.320 0.015 0.000 0.219 169 A C 2.244 179.764 177.584 -0.107 0.000 1.169 169 A CA 2.338 54.323 52.037 -0.087 0.000 0.635 169 A CB -0.801 18.153 19.000 -0.076 0.000 0.810 169 A HN 0.764 nan 8.150 nan 0.000 0.446 170 T N -5.353 109.097 114.554 -0.174 0.000 2.985 170 T HA 0.147 4.506 4.350 0.015 0.000 0.254 170 T C 0.526 175.131 174.700 -0.158 0.000 1.021 170 T CA 0.388 62.402 62.100 -0.144 0.000 0.957 170 T CB -0.129 68.656 68.868 -0.139 0.000 1.047 170 T HN 0.426 nan 8.240 nan 0.000 0.511 171 N N 0.967 119.498 118.700 -0.282 0.000 2.747 171 N HA -0.114 4.635 4.740 0.015 0.000 0.249 171 N C -0.640 174.720 175.510 -0.251 0.000 1.107 171 N CA 0.550 53.431 53.050 -0.283 0.000 0.707 171 N CB -1.699 36.819 38.487 0.052 0.000 1.054 171 N HN 0.442 nan 8.380 nan 0.000 0.555 172 V N 1.141 120.833 119.914 -0.370 0.000 2.432 172 V HA 0.391 4.520 4.120 0.015 0.000 0.275 172 V C 0.613 176.585 176.094 -0.204 0.000 1.043 172 V CA -0.748 61.439 62.300 -0.188 0.000 0.925 172 V CB 1.766 33.502 31.823 -0.146 0.000 0.985 172 V HN 0.184 nan 8.190 nan 0.000 0.466 173 L N 5.282 126.524 121.223 0.032 0.000 2.275 173 L HA 0.687 5.036 4.340 0.015 0.000 0.288 173 L C 0.176 177.069 176.870 0.038 0.000 1.046 173 L CA 0.783 55.699 54.840 0.127 0.000 0.805 173 L CB 1.646 43.866 42.059 0.268 0.000 1.193 173 L HN 0.772 nan 8.230 nan 0.000 0.426 174 T N 4.607 119.160 114.554 -0.001 0.000 2.841 174 T HA 0.622 4.981 4.350 0.015 0.000 0.283 174 T C -1.141 173.562 174.700 0.004 0.000 1.000 174 T CA -0.437 61.657 62.100 -0.011 0.000 0.977 174 T CB 1.763 70.603 68.868 -0.047 0.000 0.979 174 T HN 0.543 nan 8.240 nan 0.000 0.446 175 V N 2.723 122.646 119.914 0.014 0.000 2.709 175 V HA 0.906 5.035 4.120 0.015 0.000 0.308 175 V C -0.946 175.153 176.094 0.010 0.000 1.062 175 V CA -0.471 61.842 62.300 0.023 0.000 0.901 175 V CB 1.917 33.775 31.823 0.057 0.000 1.003 175 V HN 1.056 nan 8.190 nan 0.000 0.425 176 S N 7.298 122.989 115.700 -0.014 0.000 2.548 176 S HA 0.870 5.349 4.470 0.015 0.000 0.286 176 S C -1.244 173.325 174.600 -0.053 0.000 1.098 176 S CA -0.806 57.381 58.200 -0.021 0.000 0.930 176 S CB 1.863 65.041 63.200 -0.036 0.000 1.070 176 S HN 1.583 nan 8.310 nan 0.000 0.480 177 L N 1.097 122.286 121.223 -0.056 0.000 2.386 177 L HA 0.882 5.231 4.340 0.015 0.000 0.271 177 L C -1.086 175.694 176.870 -0.149 0.000 0.993 177 L CA -0.113 54.637 54.840 -0.150 0.000 0.819 177 L CB 1.339 43.310 42.059 -0.146 0.000 1.294 177 L HN 0.893 nan 8.230 nan 0.000 0.414 178 T N 4.456 118.874 114.554 -0.226 0.000 2.886 178 T HA 0.591 4.950 4.350 0.015 0.000 0.292 178 T C -1.303 173.260 174.700 -0.230 0.000 1.012 178 T CA -0.123 61.893 62.100 -0.140 0.000 0.982 178 T CB 0.997 69.814 68.868 -0.085 0.000 1.018 178 T HN 0.408 nan 8.240 nan 0.000 0.451 179 Y N 2.919 123.216 120.300 -0.004 0.000 2.387 179 Y HA 0.494 5.053 4.550 0.016 0.000 0.336 179 Y C -1.266 174.625 175.900 -0.015 0.000 1.067 179 Y CA -2.011 56.079 58.100 -0.017 0.000 1.114 179 Y CB 0.597 39.062 38.460 0.008 0.000 1.208 179 Y HN 0.498 nan 8.280 nan 0.000 0.458 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.141 63.100 0.068 0.000 0.800 180 P CB 0.000 31.727 31.700 0.044 0.000 0.726