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 1bqp_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP N 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 0.000 174.709 174.700 0.014 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 E N 1.420 121.628 120.200 0.014 0.000 2.307 2 E HA 0.535 4.907 4.350 0.038 0.000 0.280 2 E C -1.157 175.468 176.600 0.041 0.000 0.900 2 E CA -0.657 55.762 56.400 0.031 0.000 0.790 2 E CB 2.046 31.764 29.700 0.030 0.000 1.261 2 E HN 0.806 nan 8.360 nan 0.000 0.405 3 T N -0.463 114.122 114.554 0.052 0.000 2.906 3 T HA 0.713 5.086 4.350 0.038 0.000 0.295 3 T C -0.397 174.344 174.700 0.068 0.000 1.075 3 T CA -0.523 61.611 62.100 0.056 0.000 1.005 3 T CB 2.164 71.057 68.868 0.043 0.000 1.136 3 T HN 0.156 nan 8.240 nan 0.000 0.498 4 T N 1.721 116.316 114.554 0.069 0.000 2.933 4 T HA 0.766 5.139 4.350 0.038 0.000 0.305 4 T C -1.128 173.594 174.700 0.037 0.000 1.092 4 T CA -0.689 61.464 62.100 0.088 0.000 1.008 4 T CB 1.789 70.735 68.868 0.130 0.000 1.102 4 T HN 0.923 nan 8.240 nan 0.000 0.469 5 S N 1.799 117.523 115.700 0.040 0.000 2.570 5 S HA 0.922 5.415 4.470 0.038 0.000 0.270 5 S C -1.518 173.088 174.600 0.010 0.000 1.149 5 S CA -1.091 57.064 58.200 -0.075 0.000 0.837 5 S CB 1.599 64.766 63.200 -0.056 0.000 1.124 5 S HN 0.866 nan 8.310 nan 0.000 0.465 6 F N -0.308 119.554 119.950 -0.147 0.000 2.725 6 F HA 0.825 5.373 4.527 0.036 0.000 0.309 6 F C -2.355 173.379 175.800 -0.111 0.000 1.132 6 F CA -1.239 56.677 58.000 -0.140 0.000 0.957 6 F CB 0.924 39.757 39.000 -0.279 0.000 1.286 6 F HN 0.624 nan 8.300 nan 0.000 0.440 7 L N 3.520 124.843 121.223 0.167 0.000 2.470 7 L HA 0.765 5.128 4.340 0.038 0.000 0.268 7 L C -1.909 175.027 176.870 0.110 0.000 0.964 7 L CA -0.487 54.392 54.840 0.066 0.000 0.839 7 L CB 1.968 44.018 42.059 -0.014 0.000 1.276 7 L HN 0.718 nan 8.230 nan 0.000 0.403 8 I N 4.564 125.168 120.570 0.056 0.000 2.466 8 I HA 0.271 4.464 4.170 0.038 0.000 0.279 8 I C 0.959 176.930 176.117 -0.243 0.000 1.033 8 I CA -0.169 61.054 61.300 -0.129 0.000 1.123 8 I CB 1.959 39.793 38.000 -0.276 0.000 1.237 8 I HN 0.794 nan 8.210 nan 0.000 0.460 9 T N 1.158 115.613 114.554 -0.166 0.000 3.067 9 T HA 0.120 4.492 4.350 0.038 0.000 0.261 9 T C 0.600 175.199 174.700 -0.168 0.000 1.110 9 T CA 0.542 62.563 62.100 -0.131 0.000 1.113 9 T CB 0.146 68.977 68.868 -0.062 0.000 0.917 9 T HN 0.367 nan 8.240 nan 0.000 0.499 10 K N -0.022 120.232 120.400 -0.243 0.000 2.561 10 K HA 0.533 4.875 4.320 0.038 0.000 0.254 10 K C -1.827 174.643 176.600 -0.218 0.000 0.942 10 K CA -0.754 55.435 56.287 -0.162 0.000 0.818 10 K CB 1.206 33.684 32.500 -0.037 0.000 1.306 10 K HN 0.074 nan 8.250 nan 0.000 0.435 11 F N 1.640 121.634 119.950 0.073 0.000 2.375 11 F HA 0.430 4.979 4.527 0.037 0.000 0.333 11 F C 0.986 176.827 175.800 0.068 0.000 1.104 11 F CA 0.033 58.082 58.000 0.082 0.000 1.149 11 F CB 1.541 40.596 39.000 0.091 0.000 1.190 11 F HN 0.508 nan 8.300 nan 0.000 0.533 12 S N 1.242 117.103 115.700 0.269 0.000 2.648 12 S HA 0.522 5.015 4.470 0.038 0.000 0.305 12 S C -2.432 172.265 174.600 0.163 0.000 1.094 12 S CA -1.591 56.710 58.200 0.168 0.000 0.983 12 S CB 2.161 65.432 63.200 0.118 0.000 1.101 12 S HN 0.282 nan 8.310 nan 0.000 0.514 13 P HA 0.088 nan 4.420 nan 0.000 0.226 13 P C -0.150 177.198 177.300 0.081 0.000 1.153 13 P CA 0.986 64.134 63.100 0.081 0.000 0.777 13 P CB -0.023 31.714 31.700 0.061 0.000 0.794 14 D N -0.389 120.070 120.400 0.097 0.000 3.133 14 D HA 0.080 4.743 4.640 0.038 0.000 0.288 14 D C -0.212 176.165 176.300 0.129 0.000 1.346 14 D CA -0.267 53.789 54.000 0.094 0.000 0.934 14 D CB -0.589 40.251 40.800 0.067 0.000 1.042 14 D HN -0.202 nan 8.370 nan 0.000 0.506 15 Q N 0.962 120.882 119.800 0.199 0.000 2.835 15 Q HA 0.159 4.522 4.340 0.038 0.000 0.235 15 Q C 0.832 176.942 176.000 0.183 0.000 1.313 15 Q CA 0.057 55.997 55.803 0.230 0.000 1.053 15 Q CB 0.313 29.272 28.738 0.367 0.000 1.443 15 Q HN 0.325 nan 8.270 nan 0.000 0.576 16 Q N 0.402 120.261 119.800 0.098 0.000 2.500 16 Q HA -0.100 4.263 4.340 0.038 0.000 0.213 16 Q C 0.445 176.419 176.000 -0.043 0.000 0.974 16 Q CA 0.902 56.729 55.803 0.041 0.000 0.918 16 Q CB 0.240 28.992 28.738 0.024 0.000 0.980 16 Q HN 0.576 nan 8.270 nan 0.000 0.505 17 N N -0.253 118.406 118.700 -0.069 0.000 2.314 17 N HA 0.057 4.820 4.740 0.038 0.000 0.200 17 N C -0.533 174.784 175.510 -0.321 0.000 1.135 17 N CA 0.107 53.030 53.050 -0.212 0.000 0.835 17 N CB 0.301 38.687 38.487 -0.167 0.000 0.989 17 N HN 0.018 nan 8.380 nan 0.000 0.478 18 L N 0.703 121.774 121.223 -0.253 0.000 2.362 18 L HA 0.554 4.917 4.340 0.038 0.000 0.271 18 L C -0.494 176.076 176.870 -0.499 0.000 1.002 18 L CA -0.847 53.736 54.840 -0.429 0.000 0.818 18 L CB 2.158 43.884 42.059 -0.556 0.000 1.298 18 L HN 0.008 nan 8.230 nan 0.000 0.420 19 I N 3.098 123.370 120.570 -0.497 0.000 2.339 19 I HA 0.336 4.529 4.170 0.038 0.000 0.290 19 I C -0.870 174.993 176.117 -0.423 0.000 0.994 19 I CA -0.321 60.785 61.300 -0.322 0.000 1.191 19 I CB 0.891 38.766 38.000 -0.208 0.000 1.343 19 I HN 0.332 nan 8.210 nan 0.000 0.458 20 F N 4.601 124.536 119.950 -0.025 0.000 2.422 20 F HA 0.511 5.062 4.527 0.040 0.000 0.333 20 F C 0.323 176.121 175.800 -0.003 0.000 1.095 20 F CA -0.387 57.609 58.000 -0.006 0.000 1.038 20 F CB 1.324 40.334 39.000 0.016 0.000 1.156 20 F HN 0.375 nan 8.300 nan 0.000 0.483 21 Q N 0.937 120.851 119.800 0.190 0.000 2.423 21 Q HA 0.593 4.955 4.340 0.038 0.000 0.278 21 Q C 0.321 176.382 176.000 0.102 0.000 1.097 21 Q CA -0.557 55.308 55.803 0.102 0.000 0.809 21 Q CB 2.574 31.338 28.738 0.043 0.000 1.391 21 Q HN 0.906 nan 8.270 nan 0.000 0.428 22 G N 1.829 110.666 108.800 0.062 0.000 2.574 22 G HA2 -0.325 3.658 3.960 0.038 0.000 0.286 22 G HA3 -0.325 3.658 3.960 0.038 0.000 0.286 22 G C -0.131 174.812 174.900 0.072 0.000 1.212 22 G CA 0.458 45.589 45.100 0.052 0.000 0.979 22 G HN 0.723 nan 8.290 nan 0.000 0.557 23 D N 1.963 122.415 120.400 0.087 0.000 2.325 23 D HA 0.396 5.058 4.640 0.038 0.000 0.225 23 D C 1.349 177.784 176.300 0.225 0.000 1.096 23 D CA 0.937 55.003 54.000 0.111 0.000 0.844 23 D CB -0.338 40.522 40.800 0.101 0.000 0.925 23 D HN 0.744 nan 8.370 nan 0.000 0.513 24 G N 0.611 109.541 108.800 0.217 0.000 2.441 24 G HA2 0.391 4.374 3.960 0.038 0.000 0.243 24 G HA3 0.391 4.374 3.960 0.038 0.000 0.243 24 G C -0.470 174.536 174.900 0.178 0.000 1.281 24 G CA -0.100 45.158 45.100 0.264 0.000 0.854 24 G HN 0.238 nan 8.290 nan 0.000 0.560 25 Y N -1.225 118.935 120.300 -0.233 0.000 2.713 25 Y HA 0.716 5.288 4.550 0.037 0.000 0.335 25 Y C -0.288 175.379 175.900 -0.388 0.000 1.222 25 Y CA -1.191 56.506 58.100 -0.670 0.000 1.061 25 Y CB 0.894 39.104 38.460 -0.416 0.000 1.314 25 Y HN 0.725 nan 8.280 nan 0.000 0.453 26 T N -0.537 113.773 114.554 -0.406 0.000 2.885 26 T HA 0.741 5.114 4.350 0.038 0.000 0.285 26 T C -0.113 174.543 174.700 -0.073 0.000 1.019 26 T CA 0.006 61.986 62.100 -0.199 0.000 1.010 26 T CB 1.819 70.717 68.868 0.049 0.000 1.022 26 T HN 1.135 nan 8.240 nan 0.000 0.466 27 T N -0.697 113.823 114.554 -0.057 0.000 2.708 27 T HA 0.563 4.935 4.350 0.038 0.000 0.256 27 T C -0.209 174.532 174.700 0.069 0.000 0.946 27 T CA -1.059 61.061 62.100 0.033 0.000 1.039 27 T CB 0.719 69.597 68.868 0.016 0.000 1.557 27 T HN 0.751 nan 8.240 nan 0.000 0.576 28 K N 0.646 121.088 120.400 0.070 0.000 2.276 28 K HA 0.298 4.640 4.320 0.038 0.000 0.283 28 K C -0.048 176.609 176.600 0.094 0.000 1.044 28 K CA 0.114 56.450 56.287 0.081 0.000 0.944 28 K CB 0.264 32.802 32.500 0.062 0.000 1.012 28 K HN 0.783 nan 8.250 nan 0.000 0.472 29 E N 0.274 120.550 120.200 0.127 0.000 4.979 29 E HA -0.274 4.099 4.350 0.038 0.000 0.189 29 E C -0.925 175.824 176.600 0.248 0.000 1.006 29 E CA 2.304 58.793 56.400 0.148 0.000 2.188 29 E CB -0.875 28.883 29.700 0.097 0.000 1.757 29 E HN 0.796 nan 8.360 nan 0.000 0.479 30 K N 0.054 120.567 120.400 0.187 0.000 2.400 30 K HA 0.647 4.989 4.320 0.038 0.000 0.246 30 K C -0.913 175.636 176.600 -0.085 0.000 0.995 30 K CA -1.074 55.309 56.287 0.160 0.000 0.840 30 K CB 1.968 34.509 32.500 0.068 0.000 1.293 30 K HN 0.023 nan 8.250 nan 0.000 0.445 31 L N 1.287 122.303 121.223 -0.344 0.000 2.280 31 L HA 0.373 4.736 4.340 0.038 0.000 0.287 31 L C -1.177 175.508 176.870 -0.309 0.000 1.023 31 L CA 0.294 54.821 54.840 -0.522 0.000 0.819 31 L CB 1.434 42.902 42.059 -0.985 0.000 1.212 31 L HN 0.755 nan 8.230 nan 0.000 0.420 32 T N 6.671 120.980 114.554 -0.408 0.000 2.744 32 T HA 0.304 4.677 4.350 0.038 0.000 0.291 32 T C 1.070 175.666 174.700 -0.173 0.000 0.957 32 T CA -0.396 61.493 62.100 -0.352 0.000 1.002 32 T CB 1.150 69.602 68.868 -0.693 0.000 0.919 32 T HN 0.415 nan 8.240 nan 0.000 0.468 33 L N 2.996 124.214 121.223 -0.009 0.000 2.221 33 L HA 0.249 4.612 4.340 0.038 0.000 0.202 33 L C 1.537 178.473 176.870 0.111 0.000 1.074 33 L CA 1.229 56.121 54.840 0.086 0.000 0.795 33 L CB -0.803 41.350 42.059 0.157 0.000 0.960 33 L HN 0.829 nan 8.230 nan 0.000 0.458 34 T N -3.141 111.477 114.554 0.108 0.000 2.889 34 T HA 0.467 4.840 4.350 0.038 0.000 0.315 34 T C -0.377 174.390 174.700 0.112 0.000 1.291 34 T CA -0.882 61.290 62.100 0.120 0.000 1.028 34 T CB 2.550 71.487 68.868 0.114 0.000 1.235 34 T HN -0.111 nan 8.240 nan 0.000 0.491 35 K N 0.501 120.972 120.400 0.118 0.000 2.148 35 K HA 0.729 5.071 4.320 0.038 0.000 0.239 35 K C 0.351 177.001 176.600 0.083 0.000 1.018 35 K CA -0.874 55.475 56.287 0.104 0.000 0.923 35 K CB 0.880 33.446 32.500 0.109 0.000 1.117 35 K HN 0.784 nan 8.250 nan 0.000 0.477 36 A N 1.530 124.393 122.820 0.071 0.000 3.063 36 A HA 0.270 4.613 4.320 0.038 0.000 0.263 36 A C -0.340 177.274 177.584 0.051 0.000 1.736 36 A CA -0.333 51.742 52.037 0.063 0.000 1.408 36 A CB -1.200 17.834 19.000 0.057 0.000 1.108 36 A HN 0.380 nan 8.150 nan 0.000 0.621 37 V N -0.916 119.029 119.914 0.051 0.000 2.925 37 V HA 0.660 4.802 4.120 0.038 0.000 0.311 37 V C -0.300 175.814 176.094 0.033 0.000 1.104 37 V CA -1.359 60.964 62.300 0.038 0.000 0.954 37 V CB 1.542 33.386 31.823 0.036 0.000 1.022 37 V HN 0.727 nan 8.190 nan 0.000 0.427 38 K N 1.517 121.931 120.400 0.022 0.000 2.258 38 K HA 0.383 4.726 4.320 0.038 0.000 0.264 38 K C 0.167 176.776 176.600 0.014 0.000 1.007 38 K CA 0.411 56.706 56.287 0.013 0.000 0.941 38 K CB -0.136 32.367 32.500 0.005 0.000 0.966 38 K HN 0.861 nan 8.250 nan 0.000 0.480 39 N N 0.136 118.841 118.700 0.009 0.000 2.688 39 N HA -0.216 4.547 4.740 0.038 0.000 0.258 39 N C -1.212 174.312 175.510 0.023 0.000 1.016 39 N CA 1.117 54.175 53.050 0.015 0.000 0.747 39 N CB -1.097 37.397 38.487 0.011 0.000 0.895 39 N HN 0.899 nan 8.380 nan 0.000 0.543 40 T N -3.857 110.717 114.554 0.033 0.000 2.907 40 T HA 0.811 5.184 4.350 0.038 0.000 0.290 40 T C -0.462 174.266 174.700 0.047 0.000 1.066 40 T CA -0.841 61.283 62.100 0.040 0.000 1.012 40 T CB 2.648 71.546 68.868 0.051 0.000 1.184 40 T HN 0.167 nan 8.240 nan 0.000 0.522 41 V N -0.440 119.502 119.914 0.047 0.000 2.891 41 V HA 0.850 4.992 4.120 0.038 0.000 0.304 41 V C -0.700 175.429 176.094 0.058 0.000 1.171 41 V CA 0.112 62.440 62.300 0.045 0.000 0.943 41 V CB 1.696 33.530 31.823 0.018 0.000 1.037 41 V HN 1.557 nan 8.190 nan 0.000 0.427 42 G N 5.331 114.174 108.800 0.071 0.000 2.701 42 G HA2 0.814 4.796 3.960 0.038 0.000 0.300 42 G HA3 0.814 4.796 3.960 0.038 0.000 0.300 42 G C -1.441 173.512 174.900 0.087 0.000 1.410 42 G CA -0.854 44.304 45.100 0.097 0.000 1.014 42 G HN 0.836 nan 8.290 nan 0.000 0.509 43 R N -0.160 120.400 120.500 0.100 0.000 2.808 43 R HA 0.827 5.190 4.340 0.038 0.000 0.272 43 R C -1.049 175.298 176.300 0.077 0.000 0.995 43 R CA -0.884 55.271 56.100 0.091 0.000 0.917 43 R CB 2.713 33.063 30.300 0.083 0.000 1.217 43 R HN 0.812 nan 8.270 nan 0.000 0.471 44 A N 2.405 125.213 122.820 -0.021 0.000 2.437 44 A HA 0.642 4.984 4.320 0.038 0.000 0.293 44 A C -1.405 176.035 177.584 -0.241 0.000 1.038 44 A CA -0.613 51.297 52.037 -0.212 0.000 0.708 44 A CB 1.058 19.925 19.000 -0.221 0.000 1.251 44 A HN 0.513 nan 8.150 nan 0.000 0.409 45 L N 1.593 122.641 121.223 -0.292 0.000 2.354 45 L HA 0.463 4.826 4.340 0.038 0.000 0.269 45 L C -0.429 176.298 176.870 -0.238 0.000 1.005 45 L CA -0.866 53.821 54.840 -0.255 0.000 0.819 45 L CB 1.999 43.938 42.059 -0.200 0.000 1.311 45 L HN 0.816 nan 8.230 nan 0.000 0.423 46 Y N 0.821 120.939 120.300 -0.304 0.000 2.511 46 Y HA -0.076 4.496 4.550 0.036 0.000 0.332 46 Y C 1.624 177.365 175.900 -0.265 0.000 1.177 46 Y CA 0.348 58.237 58.100 -0.352 0.000 1.422 46 Y CB 1.404 39.653 38.460 -0.352 0.000 1.271 46 Y HN 0.810 nan 8.280 nan 0.000 0.550 47 S N 1.887 117.090 115.700 -0.827 0.000 2.442 47 S HA -0.117 4.376 4.470 0.038 0.000 0.236 47 S C 0.806 175.122 174.600 -0.474 0.000 1.007 47 S CA 0.636 58.499 58.200 -0.561 0.000 0.965 47 S CB -0.231 62.687 63.200 -0.469 0.000 0.773 47 S HN 0.484 nan 8.310 nan 0.000 0.504 48 S N 2.606 117.929 115.700 -0.629 0.000 2.462 48 S HA 0.582 5.074 4.470 0.038 0.000 0.294 48 S C -2.837 171.735 174.600 -0.046 0.000 1.144 48 S CA -1.823 56.228 58.200 -0.247 0.000 1.088 48 S CB 0.546 63.664 63.200 -0.137 0.000 1.009 48 S HN 0.111 nan 8.310 nan 0.000 0.484 49 P HA 0.272 nan 4.420 nan 0.000 0.269 49 P C -1.035 176.279 177.300 0.022 0.000 1.209 49 P CA -0.111 62.969 63.100 -0.033 0.000 0.776 49 P CB 0.373 32.032 31.700 -0.068 0.000 0.876 50 I N 1.317 121.903 120.570 0.027 0.000 2.493 50 I HA 0.225 4.418 4.170 0.038 0.000 0.298 50 I C 0.427 176.586 176.117 0.070 0.000 0.998 50 I CA -0.426 60.914 61.300 0.066 0.000 1.137 50 I CB 1.275 39.308 38.000 0.055 0.000 1.310 50 I HN 0.361 nan 8.210 nan 0.000 0.445 51 H N 5.547 124.611 119.070 -0.011 0.000 2.872 51 H HA 0.229 4.808 4.556 0.039 0.000 0.273 51 H C 0.827 176.157 175.328 0.003 0.000 1.205 51 H CA -0.230 55.796 56.048 -0.037 0.000 1.342 51 H CB 0.866 30.608 29.762 -0.034 0.000 1.469 51 H HN 0.635 nan 8.280 nan 0.000 0.487 52 I N 6.192 126.900 120.570 0.230 0.000 2.584 52 I HA -0.003 4.190 4.170 0.038 0.000 0.255 52 I C -0.161 176.149 176.117 0.321 0.000 1.145 52 I CA 0.423 61.853 61.300 0.217 0.000 1.462 52 I CB 0.187 38.301 38.000 0.190 0.000 1.102 52 I HN 0.562 nan 8.210 nan 0.000 0.433 53 W N -0.795 120.591 121.300 0.143 0.000 3.146 53 W HA 0.466 5.125 4.660 -0.002 0.000 0.319 53 W C -1.883 174.695 176.519 0.097 0.000 1.258 53 W CA -1.206 56.176 57.345 0.061 0.000 1.189 53 W CB 0.384 29.895 29.460 0.085 0.000 1.412 53 W HN -0.157 nan 8.180 nan 0.000 0.567 54 D N 1.782 122.287 120.400 0.176 0.000 2.492 54 D HA 0.227 4.890 4.640 0.038 0.000 0.248 54 D C 1.595 178.015 176.300 0.201 0.000 1.101 54 D CA -0.415 53.614 54.000 0.049 0.000 0.840 54 D CB 1.571 42.353 40.800 -0.031 0.000 1.209 54 D HN 0.333 nan 8.370 nan 0.000 0.524 55 R N 3.568 124.079 120.500 0.019 0.000 2.091 55 R HA -0.179 4.184 4.340 0.038 0.000 0.238 55 R C 1.306 177.714 176.300 0.179 0.000 1.136 55 R CA 1.475 57.714 56.100 0.231 0.000 0.959 55 R CB -0.862 29.488 30.300 0.084 0.000 0.856 55 R HN 0.504 nan 8.270 nan 0.000 0.437 56 E N 1.101 121.361 120.200 0.099 0.000 2.048 56 E HA -0.179 4.194 4.350 0.038 0.000 0.202 56 E C 1.858 178.511 176.600 0.089 0.000 1.021 56 E CA 3.094 59.541 56.400 0.079 0.000 0.825 56 E CB -0.347 29.386 29.700 0.055 0.000 0.756 56 E HN 0.659 nan 8.360 nan 0.000 0.454 57 T N -4.333 110.278 114.554 0.095 0.000 3.051 57 T HA 0.240 4.612 4.350 0.038 0.000 0.255 57 T C 1.603 176.374 174.700 0.117 0.000 1.085 57 T CA 0.703 62.855 62.100 0.088 0.000 1.109 57 T CB 0.110 69.017 68.868 0.066 0.000 0.921 57 T HN 0.430 nan 8.240 nan 0.000 0.488 58 G N 1.747 110.659 108.800 0.186 0.000 2.143 58 G HA2 -0.237 3.746 3.960 0.038 0.000 0.249 58 G HA3 -0.237 3.746 3.960 0.038 0.000 0.249 58 G C -0.090 174.931 174.900 0.202 0.000 0.981 58 G CA -0.113 45.120 45.100 0.222 0.000 0.665 58 G HN 0.604 nan 8.290 nan 0.000 0.528 59 N N -0.364 118.449 118.700 0.189 0.000 2.503 59 N HA 0.536 5.299 4.740 0.038 0.000 0.267 59 N C 0.134 175.786 175.510 0.236 0.000 1.214 59 N CA 0.099 53.243 53.050 0.157 0.000 0.959 59 N CB 1.752 40.296 38.487 0.094 0.000 1.142 59 N HN 0.171 nan 8.380 nan 0.000 0.455 60 V N 0.511 120.555 119.914 0.216 0.000 2.735 60 V HA 0.612 4.755 4.120 0.038 0.000 0.310 60 V C 0.149 176.411 176.094 0.279 0.000 1.061 60 V CA -1.150 61.329 62.300 0.299 0.000 0.913 60 V CB 1.676 33.679 31.823 0.299 0.000 1.005 60 V HN 0.776 nan 8.190 nan 0.000 0.428 61 A N 3.371 126.379 122.820 0.312 0.000 2.351 61 A HA 0.524 4.867 4.320 0.038 0.000 0.257 61 A C 0.070 177.908 177.584 0.423 0.000 1.087 61 A CA -0.434 51.782 52.037 0.297 0.000 0.798 61 A CB 0.115 19.274 19.000 0.264 0.000 1.033 61 A HN 0.820 nan 8.150 nan 0.000 0.488 62 N N 0.688 119.560 118.700 0.287 0.000 2.421 62 N HA 0.614 5.377 4.740 0.038 0.000 0.285 62 N C -1.075 174.605 175.510 0.283 0.000 1.027 62 N CA 0.168 53.349 53.050 0.218 0.000 0.918 62 N CB 1.371 39.894 38.487 0.059 0.000 1.152 62 N HN 0.591 nan 8.380 nan 0.000 0.485 63 F N -0.676 119.394 119.950 0.199 0.000 2.629 63 F HA 0.827 5.377 4.527 0.038 0.000 0.316 63 F C -1.121 174.721 175.800 0.069 0.000 1.081 63 F CA -0.950 57.115 58.000 0.108 0.000 0.954 63 F CB 1.014 40.080 39.000 0.110 0.000 1.337 63 F HN 0.055 nan 8.300 nan 0.000 0.474 64 V N 0.661 120.729 119.914 0.257 0.000 2.932 64 V HA 0.744 4.887 4.120 0.038 0.000 0.307 64 V C -0.919 175.226 176.094 0.085 0.000 1.147 64 V CA -0.436 61.917 62.300 0.088 0.000 0.951 64 V CB 1.944 33.759 31.823 -0.013 0.000 1.031 64 V HN 1.144 nan 8.190 nan 0.000 0.426 65 T N 2.033 116.592 114.554 0.009 0.000 2.916 65 T HA 0.725 5.098 4.350 0.038 0.000 0.305 65 T C -1.178 173.483 174.700 -0.065 0.000 1.119 65 T CA -0.202 61.856 62.100 -0.069 0.000 1.008 65 T CB 1.882 70.631 68.868 -0.198 0.000 1.129 65 T HN 0.720 nan 8.240 nan 0.000 0.480 66 S N 2.192 117.882 115.700 -0.017 0.000 2.549 66 S HA 0.931 5.424 4.470 0.038 0.000 0.280 66 S C -1.587 173.084 174.600 0.118 0.000 1.109 66 S CA -0.681 57.469 58.200 -0.083 0.000 0.905 66 S CB 0.986 64.126 63.200 -0.099 0.000 1.081 66 S HN 0.712 nan 8.310 nan 0.000 0.477 67 F N -1.318 118.641 119.950 0.014 0.000 2.693 67 F HA 0.739 5.289 4.527 0.038 0.000 0.309 67 F C -0.832 175.026 175.800 0.096 0.000 1.129 67 F CA -0.836 57.219 58.000 0.092 0.000 0.948 67 F CB 1.063 40.170 39.000 0.177 0.000 1.315 67 F HN 0.318 nan 8.300 nan 0.000 0.447 68 T N 2.839 117.569 114.554 0.294 0.000 2.807 68 T HA 0.688 5.061 4.350 0.038 0.000 0.279 68 T C -1.180 173.681 174.700 0.268 0.000 0.993 68 T CA -0.475 61.707 62.100 0.138 0.000 0.970 68 T CB 1.013 69.917 68.868 0.061 0.000 0.950 68 T HN 0.665 nan 8.240 nan 0.000 0.441 69 F N 1.085 121.003 119.950 -0.054 0.000 2.603 69 F HA 0.938 5.489 4.527 0.040 0.000 0.317 69 F C -1.548 174.170 175.800 -0.137 0.000 1.066 69 F CA -1.259 56.638 58.000 -0.173 0.000 0.941 69 F CB 1.238 39.896 39.000 -0.570 0.000 1.291 69 F HN 0.278 nan 8.300 nan 0.000 0.472 70 V N 3.056 122.936 119.914 -0.057 0.000 2.760 70 V HA 0.484 4.627 4.120 0.038 0.000 0.309 70 V C -0.604 175.536 176.094 0.077 0.000 1.077 70 V CA -0.753 61.514 62.300 -0.054 0.000 0.910 70 V CB 2.009 33.833 31.823 0.001 0.000 1.008 70 V HN 0.775 nan 8.190 nan 0.000 0.424 71 I N 3.910 124.550 120.570 0.117 0.000 2.406 71 I HA 0.470 4.663 4.170 0.038 0.000 0.290 71 I C -0.514 175.677 176.117 0.123 0.000 0.999 71 I CA -0.420 60.988 61.300 0.180 0.000 1.124 71 I CB 1.746 39.924 38.000 0.297 0.000 1.289 71 I HN 0.533 nan 8.210 nan 0.000 0.441 72 N N 5.768 124.530 118.700 0.104 0.000 2.524 72 N HA 0.518 5.281 4.740 0.038 0.000 0.261 72 N C -1.006 174.552 175.510 0.079 0.000 0.998 72 N CA -0.280 52.816 53.050 0.076 0.000 0.915 72 N CB 2.237 40.759 38.487 0.058 0.000 1.187 72 N HN 0.625 nan 8.380 nan 0.000 0.507 73 A N 3.433 126.299 122.820 0.076 0.000 2.287 73 A HA 0.497 4.840 4.320 0.038 0.000 0.317 73 A C -1.256 176.357 177.584 0.048 0.000 1.220 73 A CA -1.253 50.830 52.037 0.075 0.000 0.835 73 A CB 1.013 20.071 19.000 0.097 0.000 1.180 73 A HN 0.384 nan 8.150 nan 0.000 0.500 74 P HA -0.106 nan 4.420 nan 0.000 0.218 74 P C 0.007 177.306 177.300 -0.001 0.000 1.149 74 P CA 0.932 64.043 63.100 0.018 0.000 0.817 74 P CB 0.233 31.946 31.700 0.020 0.000 0.785 75 N N 0.255 118.963 118.700 0.014 0.000 2.564 75 N HA 0.092 4.855 4.740 0.038 0.000 0.248 75 N C 0.884 176.411 175.510 0.028 0.000 0.986 75 N CA -0.013 53.030 53.050 -0.012 0.000 0.921 75 N CB 1.178 39.672 38.487 0.012 0.000 1.136 75 N HN -0.114 nan 8.380 nan 0.000 0.509 76 S N 2.674 118.365 115.700 -0.015 0.000 2.493 76 S HA -0.100 4.393 4.470 0.038 0.000 0.243 76 S C 1.231 176.082 174.600 0.418 0.000 0.991 76 S CA 0.695 58.970 58.200 0.125 0.000 0.957 76 S CB -0.410 62.848 63.200 0.096 0.000 0.756 76 S HN 0.697 nan 8.310 nan 0.000 0.521 77 Y N 0.722 121.037 120.300 0.026 0.000 2.509 77 Y HA 0.294 4.866 4.550 0.038 0.000 0.270 77 Y C 0.331 176.270 175.900 0.064 0.000 1.103 77 Y CA -0.629 57.489 58.100 0.030 0.000 1.278 77 Y CB 0.213 38.685 38.460 0.019 0.000 1.087 77 Y HN 0.247 nan 8.280 nan 0.000 0.542 78 N N 1.100 119.944 118.700 0.240 0.000 2.936 78 N HA 0.275 5.038 4.740 0.038 0.000 0.243 78 N C -1.287 174.345 175.510 0.202 0.000 1.149 78 N CA 0.064 53.243 53.050 0.215 0.000 0.914 78 N CB 1.393 39.977 38.487 0.161 0.000 1.179 78 N HN -0.166 nan 8.380 nan 0.000 0.502 79 V N 0.376 120.437 119.914 0.246 0.000 2.495 79 V HA 0.980 5.123 4.120 0.038 0.000 0.298 79 V C -0.091 176.187 176.094 0.306 0.000 1.031 79 V CA -0.851 61.584 62.300 0.226 0.000 0.871 79 V CB 1.379 33.315 31.823 0.188 0.000 0.988 79 V HN 0.584 nan 8.190 nan 0.000 0.432 80 A N 2.677 125.626 122.820 0.214 0.000 2.597 80 A HA 0.642 4.985 4.320 0.038 0.000 0.292 80 A C -0.276 177.386 177.584 0.130 0.000 1.057 80 A CA -0.357 51.786 52.037 0.177 0.000 0.674 80 A CB 1.695 20.627 19.000 -0.114 0.000 1.278 80 A HN 0.664 nan 8.150 nan 0.000 0.416 81 D N -0.348 120.139 120.400 0.145 0.000 2.422 81 D HA 0.410 5.073 4.640 0.038 0.000 0.218 81 D C 0.810 177.277 176.300 0.279 0.000 1.047 81 D CA 1.690 55.801 54.000 0.185 0.000 0.885 81 D CB 1.358 42.227 40.800 0.117 0.000 1.035 81 D HN 1.293 nan 8.370 nan 0.000 0.502 82 G N 0.351 109.326 108.800 0.291 0.000 2.362 82 G HA2 0.228 4.210 3.960 0.038 0.000 0.288 82 G HA3 0.228 4.210 3.960 0.038 0.000 0.288 82 G C -2.059 173.080 174.900 0.398 0.000 1.305 82 G CA -0.784 44.541 45.100 0.375 0.000 0.910 82 G HN 0.074 nan 8.290 nan 0.000 0.518 83 F N 0.552 120.633 119.950 0.218 0.000 2.601 83 F HA 0.826 5.378 4.527 0.041 0.000 0.309 83 F C -0.131 175.790 175.800 0.203 0.000 1.089 83 F CA 0.361 58.440 58.000 0.131 0.000 0.940 83 F CB 2.462 41.458 39.000 -0.007 0.000 1.273 83 F HN 1.187 nan 8.300 nan 0.000 0.450 84 T N 1.845 116.065 114.554 -0.557 0.000 2.883 84 T HA 0.596 4.968 4.350 0.038 0.000 0.301 84 T C -1.773 172.618 174.700 -0.515 0.000 1.158 84 T CA -0.635 61.278 62.100 -0.311 0.000 1.007 84 T CB 1.632 70.463 68.868 -0.061 0.000 1.186 84 T HN 0.743 nan 8.240 nan 0.000 0.499 85 F N 3.767 123.557 119.950 -0.267 0.000 2.444 85 F HA 0.755 5.306 4.527 0.041 0.000 0.342 85 F C -1.396 174.372 175.800 -0.054 0.000 1.121 85 F CA -1.704 56.116 58.000 -0.300 0.000 0.997 85 F CB 1.007 39.909 39.000 -0.163 0.000 1.130 85 F HN 0.759 nan 8.300 nan 0.000 0.454 86 F N 4.822 124.181 119.950 -0.985 0.000 2.620 86 F HA 0.833 5.379 4.527 0.032 0.000 0.320 86 F C -1.809 173.517 175.800 -0.791 0.000 1.069 86 F CA -1.796 55.795 58.000 -0.681 0.000 0.953 86 F CB 1.283 40.002 39.000 -0.469 0.000 1.322 86 F HN 0.257 nan 8.300 nan 0.000 0.479 87 I N 2.086 122.485 120.570 -0.285 0.000 2.439 87 I HA 0.751 4.944 4.170 0.038 0.000 0.285 87 I C -0.484 175.614 176.117 -0.032 0.000 1.021 87 I CA -0.720 60.430 61.300 -0.250 0.000 1.091 87 I CB 1.448 39.351 38.000 -0.162 0.000 1.242 87 I HN 1.018 nan 8.210 nan 0.000 0.439 88 A N 6.855 129.672 122.820 -0.005 0.000 2.552 88 A HA 0.947 5.290 4.320 0.038 0.000 0.288 88 A C -2.841 174.736 177.584 -0.011 0.000 1.193 88 A CA -1.457 50.595 52.037 0.025 0.000 0.713 88 A CB 0.982 20.037 19.000 0.091 0.000 1.305 88 A HN 0.425 nan 8.150 nan 0.000 0.424 89 P HA 0.270 nan 4.420 nan 0.000 0.269 89 P C 1.041 178.317 177.300 -0.041 0.000 1.215 89 P CA -0.372 62.710 63.100 -0.029 0.000 0.780 89 P CB 0.565 32.246 31.700 -0.031 0.000 0.898 90 V N 1.259 121.141 119.914 -0.053 0.000 2.317 90 V HA -0.258 3.885 4.120 0.038 0.000 0.251 90 V C 1.270 177.329 176.094 -0.059 0.000 1.065 90 V CA 2.520 64.782 62.300 -0.063 0.000 1.049 90 V CB -1.151 30.628 31.823 -0.074 0.000 0.651 90 V HN 0.721 nan 8.190 nan 0.000 0.450 91 D N -1.021 119.347 120.400 -0.054 0.000 2.370 91 D HA 0.022 4.685 4.640 0.038 0.000 0.230 91 D C 0.806 177.075 176.300 -0.052 0.000 1.143 91 D CA 0.022 53.991 54.000 -0.052 0.000 0.834 91 D CB -0.657 40.113 40.800 -0.050 0.000 0.944 91 D HN 0.307 nan 8.370 nan 0.000 0.504 92 T N 0.524 115.050 114.554 -0.047 0.000 2.905 92 T HA 0.073 4.446 4.350 0.038 0.000 0.299 92 T C -0.056 174.608 174.700 -0.061 0.000 1.024 92 T CA 0.176 62.243 62.100 -0.054 0.000 1.151 92 T CB 0.254 69.116 68.868 -0.010 0.000 0.987 92 T HN 0.123 nan 8.240 nan 0.000 0.535 93 K N 4.938 125.282 120.400 -0.093 0.000 2.395 93 K HA 0.480 4.823 4.320 0.038 0.000 0.247 93 K C -2.789 173.728 176.600 -0.138 0.000 0.973 93 K CA -2.344 53.889 56.287 -0.090 0.000 0.828 93 K CB 1.555 34.011 32.500 -0.073 0.000 1.272 93 K HN 0.300 nan 8.250 nan 0.000 0.439 94 P HA -0.052 nan 4.420 nan 0.000 0.265 94 P C -0.441 176.766 177.300 -0.156 0.000 1.187 94 P CA 0.291 63.299 63.100 -0.153 0.000 0.766 94 P CB 0.596 32.242 31.700 -0.091 0.000 0.820 95 Q N 0.761 120.444 119.800 -0.194 0.000 2.997 95 Q HA 0.310 4.673 4.340 0.038 0.000 0.195 95 Q C 0.064 175.990 176.000 -0.123 0.000 1.138 95 Q CA -0.128 55.572 55.803 -0.172 0.000 0.552 95 Q CB -0.554 28.051 28.738 -0.222 0.000 4.881 95 Q HN 0.292 nan 8.270 nan 0.000 0.330 96 T N 1.279 115.757 114.554 -0.126 0.000 2.901 96 T HA 0.381 4.754 4.350 0.038 0.000 0.301 96 T C 0.485 175.224 174.700 0.065 0.000 1.012 96 T CA 0.030 62.081 62.100 -0.083 0.000 1.135 96 T CB 0.615 69.299 68.868 -0.307 0.000 0.936 96 T HN 0.536 nan 8.240 nan 0.000 0.539 97 G N 1.259 110.106 108.800 0.079 0.000 2.485 97 G HA2 0.518 4.501 3.960 0.038 0.000 0.260 97 G HA3 0.518 4.501 3.960 0.038 0.000 0.260 97 G C 0.968 175.980 174.900 0.186 0.000 1.459 97 G CA -0.120 45.042 45.100 0.103 0.000 1.060 97 G HN 1.130 nan 8.290 nan 0.000 0.546 98 G N -0.616 108.254 108.800 0.117 0.000 2.651 98 G HA2 -0.048 3.935 3.960 0.038 0.000 0.315 98 G HA3 -0.048 3.935 3.960 0.038 0.000 0.315 98 G C 1.548 176.517 174.900 0.115 0.000 1.258 98 G CA 1.201 46.356 45.100 0.092 0.000 1.002 98 G HN 1.808 nan 8.290 nan 0.000 0.551 99 G N -1.221 107.645 108.800 0.110 0.000 2.535 99 G HA2 0.119 4.101 3.960 0.038 0.000 0.218 99 G HA3 0.119 4.101 3.960 0.038 0.000 0.218 99 G C 1.333 176.261 174.900 0.047 0.000 1.122 99 G CA 1.561 46.758 45.100 0.162 0.000 0.769 99 G HN 0.643 nan 8.290 nan 0.000 0.549 100 Y N -1.017 119.394 120.300 0.186 0.000 2.511 100 Y HA 0.229 4.802 4.550 0.038 0.000 0.279 100 Y C 1.399 177.328 175.900 0.048 0.000 1.157 100 Y CA -0.587 57.546 58.100 0.055 0.000 1.300 100 Y CB 0.511 38.972 38.460 0.002 0.000 1.052 100 Y HN -0.061 nan 8.280 nan 0.000 0.529 101 L N -0.332 120.982 121.223 0.152 0.000 4.625 101 L HA -0.305 4.058 4.340 0.038 0.000 0.428 101 L C 1.490 178.337 176.870 -0.038 0.000 1.129 101 L CA 1.362 56.246 54.840 0.074 0.000 0.978 101 L CB -2.050 40.058 42.059 0.082 0.000 2.043 101 L HN 0.511 nan 8.230 nan 0.000 0.847 102 G N -1.888 106.890 108.800 -0.037 0.000 2.162 102 G HA2 -0.251 3.732 3.960 0.038 0.000 0.260 102 G HA3 -0.251 3.732 3.960 0.038 0.000 0.260 102 G C 0.724 175.417 174.900 -0.345 0.000 0.976 102 G CA 0.839 45.850 45.100 -0.148 0.000 0.655 102 G HN 1.369 nan 8.290 nan 0.000 0.533 103 V N -4.705 114.954 119.914 -0.425 0.000 3.562 103 V HA 0.764 4.907 4.120 0.038 0.000 0.270 103 V C 0.609 176.191 176.094 -0.852 0.000 1.418 103 V CA 0.189 62.004 62.300 -0.808 0.000 1.033 103 V CB -0.207 30.922 31.823 -1.158 0.000 0.820 103 V HN 0.324 nan 8.190 nan 0.000 0.441 104 F N 0.648 120.503 119.950 -0.159 0.000 2.640 104 F HA 0.666 5.212 4.527 0.033 0.000 0.324 104 F C 0.769 176.470 175.800 -0.166 0.000 1.077 104 F CA -1.056 56.858 58.000 -0.144 0.000 0.965 104 F CB 1.548 40.477 39.000 -0.118 0.000 1.351 104 F HN -0.261 nan 8.300 nan 0.000 0.487 105 N N -0.397 118.288 118.700 -0.024 0.000 2.143 105 N HA 0.126 4.889 4.740 0.038 0.000 0.222 105 N C -0.833 174.434 175.510 -0.405 0.000 1.264 105 N CA 0.244 53.078 53.050 -0.359 0.000 0.897 105 N CB 1.191 39.529 38.487 -0.247 0.000 1.092 105 N HN 0.571 nan 8.380 nan 0.000 0.516 106 S N -1.473 114.154 115.700 -0.122 0.000 2.636 106 S HA 0.642 5.134 4.470 0.038 0.000 0.268 106 S C -0.298 174.250 174.600 -0.086 0.000 1.159 106 S CA -0.474 57.713 58.200 -0.023 0.000 0.815 106 S CB 1.473 64.646 63.200 -0.045 0.000 1.130 106 S HN -0.045 nan 8.310 nan 0.000 0.471 107 A N -0.233 122.543 122.820 -0.073 0.000 2.308 107 A HA 0.519 4.862 4.320 0.038 0.000 0.217 107 A C 0.024 177.572 177.584 -0.060 0.000 1.216 107 A CA 0.053 51.993 52.037 -0.161 0.000 0.864 107 A CB -0.426 18.583 19.000 0.015 0.000 0.902 107 A HN 0.714 nan 8.150 nan 0.000 0.499 108 E N -0.924 119.261 120.200 -0.025 0.000 2.191 108 E HA 0.398 4.771 4.350 0.038 0.000 0.278 108 E C -0.829 175.785 176.600 0.023 0.000 0.972 108 E CA -0.730 55.684 56.400 0.024 0.000 0.804 108 E CB 0.748 30.471 29.700 0.039 0.000 1.110 108 E HN 0.342 nan 8.360 nan 0.000 0.394 109 Y N 2.206 122.467 120.300 -0.065 0.000 2.721 109 Y HA -0.006 4.564 4.550 0.033 0.000 0.329 109 Y C -0.208 175.671 175.900 -0.035 0.000 1.211 109 Y CA 0.771 58.834 58.100 -0.063 0.000 1.512 109 Y CB 0.449 38.883 38.460 -0.044 0.000 1.249 109 Y HN 0.398 nan 8.280 nan 0.000 0.549 110 D N 5.649 125.886 120.400 -0.272 0.000 2.420 110 D HA 0.194 4.857 4.640 0.038 0.000 0.255 110 D C 0.306 176.464 176.300 -0.237 0.000 1.185 110 D CA -0.486 53.429 54.000 -0.140 0.000 0.904 110 D CB 1.054 41.795 40.800 -0.098 0.000 1.102 110 D HN 0.616 nan 8.370 nan 0.000 0.534 111 K N 0.426 120.797 120.400 -0.049 0.000 2.113 111 K HA -0.152 4.191 4.320 0.038 0.000 0.208 111 K C 1.825 178.414 176.600 -0.019 0.000 1.047 111 K CA 1.859 58.155 56.287 0.016 0.000 0.928 111 K CB -0.005 32.584 32.500 0.149 0.000 0.716 111 K HN 0.500 nan 8.250 nan 0.000 0.446 112 T N -2.014 112.530 114.554 -0.017 0.000 3.035 112 T HA -0.050 4.323 4.350 0.038 0.000 0.268 112 T C 1.777 176.455 174.700 -0.036 0.000 1.109 112 T CA 1.327 63.417 62.100 -0.017 0.000 1.119 112 T CB -0.330 68.530 68.868 -0.013 0.000 0.900 112 T HN 0.035 nan 8.240 nan 0.000 0.503 113 T N 1.909 116.429 114.554 -0.057 0.000 2.867 113 T HA -0.038 4.334 4.350 0.038 0.000 0.268 113 T C 0.800 175.467 174.700 -0.055 0.000 1.057 113 T CA 0.824 62.889 62.100 -0.058 0.000 1.136 113 T CB -0.492 68.367 68.868 -0.016 0.000 0.874 113 T HN 0.596 nan 8.240 nan 0.000 0.466 114 Q N 1.069 120.846 119.800 -0.038 0.000 2.439 114 Q HA -0.134 4.228 4.340 0.038 0.000 0.325 114 Q C -0.929 175.068 176.000 -0.006 0.000 1.372 114 Q CA 0.261 56.060 55.803 -0.006 0.000 0.909 114 Q CB -2.042 26.706 28.738 0.015 0.000 1.167 114 Q HN 0.398 nan 8.270 nan 0.000 0.418 115 T N -0.086 114.469 114.554 0.002 0.000 2.879 115 T HA 0.544 4.917 4.350 0.038 0.000 0.290 115 T C -0.300 174.468 174.700 0.114 0.000 0.993 115 T CA -0.567 61.525 62.100 -0.013 0.000 0.975 115 T CB 2.092 70.814 68.868 -0.243 0.000 0.981 115 T HN 0.066 nan 8.240 nan 0.000 0.439 116 V N 2.585 122.558 119.914 0.099 0.000 2.459 116 V HA 0.894 5.037 4.120 0.038 0.000 0.295 116 V C -0.048 176.146 176.094 0.166 0.000 1.029 116 V CA -0.557 61.840 62.300 0.162 0.000 0.874 116 V CB 1.384 33.281 31.823 0.124 0.000 0.985 116 V HN 1.119 nan 8.190 nan 0.000 0.438 117 A N 4.267 127.234 122.820 0.244 0.000 2.498 117 A HA 0.888 5.231 4.320 0.038 0.000 0.298 117 A C -1.268 176.443 177.584 0.212 0.000 1.075 117 A CA -0.568 51.593 52.037 0.206 0.000 0.714 117 A CB 2.109 21.197 19.000 0.146 0.000 1.299 117 A HN 0.591 nan 8.150 nan 0.000 0.407 118 V N 2.272 122.315 119.914 0.216 0.000 2.384 118 V HA 0.452 4.595 4.120 0.038 0.000 0.287 118 V C -0.088 175.993 176.094 -0.023 0.000 1.020 118 V CA -0.363 62.008 62.300 0.119 0.000 0.850 118 V CB 1.201 33.167 31.823 0.240 0.000 0.987 118 V HN 1.017 nan 8.190 nan 0.000 0.436 119 E N 3.932 124.017 120.200 -0.193 0.000 2.202 119 E HA 0.653 5.026 4.350 0.038 0.000 0.272 119 E C -1.570 174.655 176.600 -0.625 0.000 0.951 119 E CA -0.719 55.557 56.400 -0.206 0.000 0.813 119 E CB 1.782 31.484 29.700 0.002 0.000 1.151 119 E HN 0.431 nan 8.360 nan 0.000 0.398 120 F N 1.551 121.552 119.950 0.084 0.000 2.449 120 F HA 0.210 4.760 4.527 0.037 0.000 0.344 120 F C -0.287 175.690 175.800 0.294 0.000 1.180 120 F CA -0.953 57.070 58.000 0.039 0.000 1.209 120 F CB 0.994 39.966 39.000 -0.047 0.000 1.440 120 F HN 0.454 nan 8.300 nan 0.000 0.526 121 D N 1.449 121.972 120.400 0.206 0.000 2.325 121 D HA 0.094 4.757 4.640 0.038 0.000 0.251 121 D C 1.162 177.639 176.300 0.295 0.000 1.196 121 D CA 0.217 54.312 54.000 0.159 0.000 0.866 121 D CB 1.353 42.029 40.800 -0.206 0.000 1.101 121 D HN 0.527 nan 8.370 nan 0.000 0.476 122 T N 0.928 115.709 114.554 0.378 0.000 3.040 122 T HA 0.166 4.538 4.350 0.038 0.000 0.250 122 T C 0.507 175.397 174.700 0.318 0.000 1.058 122 T CA -0.340 61.951 62.100 0.319 0.000 0.988 122 T CB -0.043 69.019 68.868 0.325 0.000 0.993 122 T HN 0.238 nan 8.240 nan 0.000 0.519 123 F N 2.141 122.202 119.950 0.185 0.000 2.493 123 F HA 0.544 5.093 4.527 0.037 0.000 0.329 123 F C -0.904 175.003 175.800 0.178 0.000 1.126 123 F CA -2.277 55.818 58.000 0.160 0.000 0.937 123 F CB 1.446 40.516 39.000 0.117 0.000 1.146 123 F HN 0.118 nan 8.300 nan 0.000 0.442 124 Y N 5.907 125.881 120.300 -0.543 0.000 2.531 124 Y HA 0.282 4.855 4.550 0.038 0.000 0.347 124 Y C -0.849 174.780 175.900 -0.452 0.000 1.024 124 Y CA -0.485 57.384 58.100 -0.384 0.000 1.306 124 Y CB -0.077 38.166 38.460 -0.361 0.000 1.149 124 Y HN 0.529 nan 8.280 nan 0.000 0.527 125 N N 5.527 123.723 118.700 -0.839 0.000 2.609 125 N HA 0.387 5.149 4.740 0.038 0.000 0.234 125 N C 0.784 175.464 175.510 -1.384 0.000 1.001 125 N CA 0.259 52.690 53.050 -1.031 0.000 0.926 125 N CB 1.460 39.137 38.487 -1.350 0.000 1.130 125 N HN 0.803 nan 8.380 nan 0.000 0.510 126 A N 2.319 124.351 122.820 -1.312 0.000 1.971 126 A HA -0.293 4.050 4.320 0.038 0.000 0.222 126 A C 2.195 179.470 177.584 -0.515 0.000 1.182 126 A CA 2.280 53.772 52.037 -0.909 0.000 0.649 126 A CB -0.780 17.969 19.000 -0.419 0.000 0.818 126 A HN 0.662 nan 8.150 nan 0.000 0.458 127 A N -2.000 120.490 122.820 -0.549 0.000 2.070 127 A HA 0.042 4.385 4.320 0.038 0.000 0.220 127 A C 1.660 179.209 177.584 -0.058 0.000 1.159 127 A CA 1.686 53.571 52.037 -0.253 0.000 0.656 127 A CB -0.659 18.257 19.000 -0.139 0.000 0.800 127 A HN 1.366 nan 8.150 nan 0.000 0.453 128 W N -2.712 118.530 121.300 -0.096 0.000 2.166 128 W HA 0.390 5.077 4.660 0.044 0.000 0.196 128 W C -0.917 175.581 176.519 -0.034 0.000 0.895 128 W CA -0.448 56.865 57.345 -0.053 0.000 1.069 128 W CB -0.005 29.425 29.460 -0.050 0.000 0.798 128 W HN -0.141 nan 8.180 nan 0.000 0.647 129 D N 3.318 123.612 120.400 -0.177 0.000 2.362 129 D HA 0.185 4.847 4.640 0.038 0.000 0.242 129 D C -2.112 174.255 176.300 0.112 0.000 1.132 129 D CA -1.286 52.745 54.000 0.052 0.000 0.907 129 D CB 0.526 41.359 40.800 0.054 0.000 1.195 129 D HN -0.246 nan 8.370 nan 0.000 0.429 130 P HA -0.056 nan 4.420 nan 0.000 0.263 130 P C 0.704 178.020 177.300 0.027 0.000 1.175 130 P CA 0.234 63.307 63.100 -0.045 0.000 0.761 130 P CB 0.418 31.994 31.700 -0.206 0.000 0.794 131 S N 1.908 117.609 115.700 0.001 0.000 2.474 131 S HA -0.182 4.310 4.470 0.038 0.000 0.235 131 S C 1.288 175.779 174.600 -0.181 0.000 0.997 131 S CA 1.134 59.304 58.200 -0.050 0.000 0.949 131 S CB -1.087 62.102 63.200 -0.019 0.000 0.766 131 S HN 0.557 nan 8.310 nan 0.000 0.517 132 N N 1.778 120.387 118.700 -0.151 0.000 2.573 132 N HA -0.083 4.680 4.740 0.038 0.000 0.187 132 N C 0.623 175.975 175.510 -0.263 0.000 1.107 132 N CA 0.601 53.553 53.050 -0.164 0.000 0.918 132 N CB -0.792 37.639 38.487 -0.093 0.000 0.966 132 N HN 0.530 nan 8.380 nan 0.000 0.448 133 R N -1.652 118.596 120.500 -0.419 0.000 4.000 133 R HA -0.142 4.220 4.340 0.038 0.000 0.362 133 R C -1.069 175.091 176.300 -0.233 0.000 1.183 133 R CA 1.162 56.874 56.100 -0.646 0.000 1.011 133 R CB -2.168 27.613 30.300 -0.865 0.000 1.501 133 R HN 0.391 nan 8.270 nan 0.000 0.553 134 D N 1.128 121.476 120.400 -0.087 0.000 2.341 134 D HA 0.123 4.786 4.640 0.038 0.000 0.245 134 D C 0.730 177.163 176.300 0.222 0.000 1.106 134 D CA -0.064 53.953 54.000 0.028 0.000 0.905 134 D CB 0.583 41.415 40.800 0.053 0.000 1.202 134 D HN 0.060 nan 8.370 nan 0.000 0.426 135 R N 1.366 121.965 120.500 0.165 0.000 2.694 135 R HA 0.226 4.589 4.340 0.038 0.000 0.268 135 R C 0.367 176.939 176.300 0.454 0.000 1.061 135 R CA -0.050 56.193 56.100 0.238 0.000 1.133 135 R CB 0.529 30.791 30.300 -0.063 0.000 1.020 135 R HN 0.641 nan 8.270 nan 0.000 0.475 136 H N -0.626 118.751 119.070 0.511 0.000 2.967 136 H HA 0.337 4.916 4.556 0.037 0.000 0.318 136 H C -1.105 174.462 175.328 0.399 0.000 1.375 136 H CA -0.911 55.426 56.048 0.482 0.000 1.132 136 H CB 0.748 30.669 29.762 0.265 0.000 1.848 136 H HN 0.364 nan 8.280 nan 0.000 0.524 137 I N 0.799 121.504 120.570 0.225 0.000 2.392 137 I HA 0.580 4.772 4.170 0.038 0.000 0.295 137 I C 0.565 176.699 176.117 0.030 0.000 0.985 137 I CA -0.220 60.999 61.300 -0.134 0.000 1.221 137 I CB 1.852 39.754 38.000 -0.164 0.000 1.366 137 I HN 0.780 nan 8.210 nan 0.000 0.467 138 G N 5.964 114.727 108.800 -0.061 0.000 2.659 138 G HA2 0.697 4.680 3.960 0.038 0.000 0.296 138 G HA3 0.697 4.680 3.960 0.038 0.000 0.296 138 G C -1.236 173.674 174.900 0.017 0.000 1.369 138 G CA -0.501 44.642 45.100 0.072 0.000 0.937 138 G HN 0.441 nan 8.290 nan 0.000 0.485 139 I N 1.938 122.543 120.570 0.057 0.000 2.330 139 I HA 0.228 4.421 4.170 0.038 0.000 0.286 139 I C -0.951 175.209 176.117 0.072 0.000 1.025 139 I CA -0.701 60.643 61.300 0.074 0.000 1.197 139 I CB 1.481 39.530 38.000 0.082 0.000 1.358 139 I HN 0.230 nan 8.210 nan 0.000 0.467 140 D N 6.545 127.001 120.400 0.093 0.000 2.198 140 D HA 0.399 5.061 4.640 0.038 0.000 0.245 140 D C -0.453 175.899 176.300 0.086 0.000 1.079 140 D CA -0.163 53.855 54.000 0.029 0.000 0.854 140 D CB 2.568 43.412 40.800 0.074 0.000 1.148 140 D HN 0.042 nan 8.370 nan 0.000 0.456 141 V N 2.807 122.703 119.914 -0.030 0.000 2.398 141 V HA 0.213 4.355 4.120 0.038 0.000 0.282 141 V C 0.240 176.232 176.094 -0.170 0.000 1.014 141 V CA -0.912 61.406 62.300 0.031 0.000 0.838 141 V CB 0.430 32.328 31.823 0.125 0.000 1.018 141 V HN 0.688 nan 8.190 nan 0.000 0.432 142 N N 1.705 120.329 118.700 -0.126 0.000 2.714 142 N HA -0.194 4.568 4.740 0.038 0.000 0.250 142 N C 0.011 175.181 175.510 -0.566 0.000 1.117 142 N CA 1.182 54.032 53.050 -0.334 0.000 0.719 142 N CB -0.369 37.546 38.487 -0.954 0.000 1.081 142 N HN 0.772 nan 8.380 nan 0.000 0.557 143 S N -1.219 113.875 115.700 -1.009 0.000 2.558 143 S HA 0.422 4.914 4.470 0.038 0.000 0.277 143 S C -0.037 173.738 174.600 -1.375 0.000 1.143 143 S CA -0.818 56.834 58.200 -0.913 0.000 0.865 143 S CB 1.142 64.106 63.200 -0.393 0.000 1.102 143 S HN 0.133 nan 8.310 nan 0.000 0.454 144 I N 2.824 122.797 120.570 -0.995 0.000 3.111 144 I HA 0.323 4.516 4.170 0.038 0.000 0.272 144 I C 0.871 176.601 176.117 -0.646 0.000 1.268 144 I CA 0.834 61.634 61.300 -0.833 0.000 1.467 144 I CB -0.299 37.145 38.000 -0.926 0.000 1.087 144 I HN 0.587 nan 8.210 nan 0.000 0.467 145 K N 1.166 121.285 120.400 -0.469 0.000 2.250 145 K HA 0.241 4.584 4.320 0.038 0.000 0.280 145 K C -0.013 176.534 176.600 -0.089 0.000 1.098 145 K CA -0.202 55.996 56.287 -0.148 0.000 0.916 145 K CB 0.354 32.835 32.500 -0.032 0.000 1.209 145 K HN 0.121 nan 8.250 nan 0.000 0.461 146 S N 2.205 117.903 115.700 -0.003 0.000 2.558 146 S HA -0.102 4.391 4.470 0.038 0.000 0.291 146 S C 1.224 175.842 174.600 0.029 0.000 1.306 146 S CA -0.533 57.681 58.200 0.022 0.000 1.056 146 S CB 1.519 64.779 63.200 0.101 0.000 0.836 146 S HN 0.578 nan 8.310 nan 0.000 0.504 147 V N 1.672 121.606 119.914 0.033 0.000 2.719 147 V HA 0.055 4.198 4.120 0.038 0.000 0.252 147 V C 0.389 176.510 176.094 0.044 0.000 1.065 147 V CA 1.529 63.854 62.300 0.041 0.000 1.086 147 V CB -0.385 31.470 31.823 0.053 0.000 0.700 147 V HN 0.841 nan 8.190 nan 0.000 0.467 148 N N -0.743 117.990 118.700 0.054 0.000 2.504 148 N HA 0.424 5.187 4.740 0.038 0.000 0.268 148 N C -0.948 174.606 175.510 0.074 0.000 1.184 148 N CA 0.305 53.388 53.050 0.055 0.000 0.875 148 N CB 2.211 40.728 38.487 0.051 0.000 1.630 148 N HN 0.307 nan 8.380 nan 0.000 0.486 149 T N -1.233 113.367 114.554 0.076 0.000 2.864 149 T HA 0.744 5.117 4.350 0.038 0.000 0.299 149 T C -1.125 173.644 174.700 0.116 0.000 1.166 149 T CA -0.700 61.472 62.100 0.120 0.000 1.007 149 T CB 2.283 71.212 68.868 0.102 0.000 1.219 149 T HN 0.448 nan 8.240 nan 0.000 0.506 150 K N 0.747 121.250 120.400 0.172 0.000 2.535 150 K HA 0.619 4.961 4.320 0.038 0.000 0.250 150 K C -0.552 176.208 176.600 0.266 0.000 0.948 150 K CA -0.353 56.035 56.287 0.169 0.000 0.796 150 K CB 2.088 34.672 32.500 0.139 0.000 1.216 150 K HN 0.727 nan 8.250 nan 0.000 0.432 151 S N 2.759 118.598 115.700 0.231 0.000 2.568 151 S HA 0.294 4.786 4.470 0.038 0.000 0.282 151 S C -1.083 173.741 174.600 0.372 0.000 1.338 151 S CA -0.033 58.333 58.200 0.277 0.000 1.045 151 S CB 0.071 63.366 63.200 0.158 0.000 0.873 151 S HN 0.577 nan 8.310 nan 0.000 0.516 152 W N 2.942 124.349 121.300 0.178 0.000 3.097 152 W HA 0.580 5.263 4.660 0.039 0.000 0.335 152 W C -1.922 174.710 176.519 0.189 0.000 1.114 152 W CA -1.017 56.445 57.345 0.195 0.000 1.231 152 W CB 0.713 30.316 29.460 0.239 0.000 1.388 152 W HN 0.278 nan 8.180 nan 0.000 0.485 153 K N 5.530 125.868 120.400 -0.104 0.000 2.264 153 K HA 0.353 4.696 4.320 0.038 0.000 0.277 153 K C -0.461 175.815 176.600 -0.539 0.000 1.067 153 K CA -0.722 55.383 56.287 -0.304 0.000 0.900 153 K CB 0.783 33.223 32.500 -0.100 0.000 1.124 153 K HN 0.566 nan 8.250 nan 0.000 0.469 154 L N 2.542 123.247 121.223 -0.863 0.000 2.499 154 L HA 0.028 4.391 4.340 0.038 0.000 0.273 154 L C -0.510 176.184 176.870 -0.294 0.000 1.195 154 L CA 0.969 55.432 54.840 -0.628 0.000 0.882 154 L CB 0.292 42.001 42.059 -0.583 0.000 1.133 154 L HN 0.593 nan 8.230 nan 0.000 0.483 155 Q N 5.090 124.717 119.800 -0.288 0.000 2.506 155 Q HA 0.230 4.592 4.340 0.038 0.000 0.242 155 Q C -0.448 175.446 176.000 -0.177 0.000 1.060 155 Q CA -0.209 55.338 55.803 -0.427 0.000 0.826 155 Q CB 0.416 28.568 28.738 -0.976 0.000 1.169 155 Q HN 0.755 nan 8.270 nan 0.000 0.521 156 N N 0.996 119.645 118.700 -0.086 0.000 2.301 156 N HA -0.121 4.642 4.740 0.038 0.000 0.267 156 N C 0.900 176.404 175.510 -0.009 0.000 1.304 156 N CA 1.122 54.166 53.050 -0.009 0.000 0.851 156 N CB 0.260 38.748 38.487 0.003 0.000 1.070 156 N HN 0.895 nan 8.380 nan 0.000 0.483 157 G N 1.970 110.785 108.800 0.026 0.000 2.184 157 G HA2 -0.245 3.737 3.960 0.038 0.000 0.264 157 G HA3 -0.245 3.737 3.960 0.038 0.000 0.264 157 G C -0.142 174.765 174.900 0.012 0.000 0.975 157 G CA 0.145 45.257 45.100 0.020 0.000 0.642 157 G HN 0.639 nan 8.290 nan 0.000 0.536 158 E N 0.902 121.109 120.200 0.010 0.000 2.319 158 E HA 0.401 4.774 4.350 0.038 0.000 0.268 158 E C 0.273 176.924 176.600 0.086 0.000 1.050 158 E CA -0.432 55.987 56.400 0.033 0.000 0.878 158 E CB 0.863 30.534 29.700 -0.047 0.000 1.066 158 E HN 0.569 nan 8.360 nan 0.000 0.406 159 E N 0.538 120.772 120.200 0.058 0.000 2.259 159 E HA 0.375 4.748 4.350 0.038 0.000 0.281 159 E C -0.794 175.755 176.600 -0.087 0.000 1.037 159 E CA -0.334 56.043 56.400 -0.039 0.000 0.854 159 E CB 1.101 30.786 29.700 -0.026 0.000 1.051 159 E HN 0.410 nan 8.360 nan 0.000 0.409 160 A N 4.462 127.032 122.820 -0.417 0.000 2.318 160 A HA 0.383 4.726 4.320 0.038 0.000 0.324 160 A C -0.649 176.642 177.584 -0.488 0.000 1.170 160 A CA -0.945 50.679 52.037 -0.688 0.000 0.810 160 A CB 0.697 18.953 19.000 -1.239 0.000 1.198 160 A HN 0.564 nan 8.150 nan 0.000 0.484 161 N N 1.429 119.915 118.700 -0.358 0.000 2.425 161 N HA 0.489 5.252 4.740 0.038 0.000 0.268 161 N C -0.880 174.431 175.510 -0.332 0.000 0.991 161 N CA -0.140 52.748 53.050 -0.270 0.000 0.931 161 N CB 1.892 40.273 38.487 -0.178 0.000 1.130 161 N HN 0.321 nan 8.380 nan 0.000 0.493 162 V N 1.720 121.350 119.914 -0.473 0.000 2.715 162 V HA 0.566 4.709 4.120 0.038 0.000 0.310 162 V C -0.072 175.688 176.094 -0.558 0.000 1.054 162 V CA -0.767 61.185 62.300 -0.579 0.000 0.928 162 V CB 2.328 33.535 31.823 -1.026 0.000 1.007 162 V HN 0.290 nan 8.190 nan 0.000 0.437 163 V N 5.067 124.783 119.914 -0.331 0.000 2.569 163 V HA 0.527 4.670 4.120 0.038 0.000 0.301 163 V C -0.701 175.314 176.094 -0.132 0.000 1.044 163 V CA -0.262 61.907 62.300 -0.219 0.000 0.874 163 V CB 1.814 33.551 31.823 -0.143 0.000 1.002 163 V HN 0.693 nan 8.190 nan 0.000 0.424 164 I N 4.006 124.516 120.570 -0.099 0.000 2.406 164 I HA 0.848 5.041 4.170 0.038 0.000 0.290 164 I C 0.152 176.237 176.117 -0.052 0.000 0.999 164 I CA -0.430 60.856 61.300 -0.024 0.000 1.124 164 I CB 1.967 39.985 38.000 0.031 0.000 1.289 164 I HN 0.720 nan 8.210 nan 0.000 0.441 165 A N 6.175 128.941 122.820 -0.090 0.000 2.454 165 A HA 0.817 5.159 4.320 0.038 0.000 0.302 165 A C -1.664 175.772 177.584 -0.247 0.000 1.079 165 A CA -0.452 51.473 52.037 -0.186 0.000 0.731 165 A CB 1.611 20.531 19.000 -0.133 0.000 1.299 165 A HN 0.613 nan 8.150 nan 0.000 0.413 166 F N 2.412 121.979 119.950 -0.639 0.000 2.536 166 F HA 0.481 5.034 4.527 0.043 0.000 0.322 166 F C -0.511 175.093 175.800 -0.327 0.000 1.144 166 F CA -0.609 57.055 58.000 -0.560 0.000 0.924 166 F CB 1.570 39.997 39.000 -0.955 0.000 1.181 166 F HN 0.553 nan 8.300 nan 0.000 0.438 167 N N 4.805 122.947 118.700 -0.930 0.000 2.462 167 N HA 0.291 5.054 4.740 0.038 0.000 0.242 167 N C 0.520 175.412 175.510 -1.030 0.000 1.010 167 N CA 0.385 53.018 53.050 -0.695 0.000 0.939 167 N CB 1.821 40.058 38.487 -0.417 0.000 1.127 167 N HN 0.864 nan 8.380 nan 0.000 0.509 168 A N 3.525 125.959 122.820 -0.644 0.000 2.070 168 A HA -0.025 4.318 4.320 0.038 0.000 0.220 168 A C 1.922 179.397 177.584 -0.182 0.000 1.159 168 A CA 1.607 53.467 52.037 -0.295 0.000 0.656 168 A CB -0.294 18.776 19.000 0.117 0.000 0.800 168 A HN 0.710 nan 8.150 nan 0.000 0.453 169 A N -0.534 122.171 122.820 -0.193 0.000 1.970 169 A HA 0.028 4.371 4.320 0.038 0.000 0.216 169 A C 2.208 179.714 177.584 -0.130 0.000 1.170 169 A CA 2.034 54.001 52.037 -0.117 0.000 0.645 169 A CB -0.651 18.291 19.000 -0.097 0.000 0.816 169 A HN 0.674 nan 8.150 nan 0.000 0.447 170 T N -5.109 109.321 114.554 -0.206 0.000 3.001 170 T HA 0.132 4.504 4.350 0.038 0.000 0.251 170 T C 0.677 175.274 174.700 -0.171 0.000 1.040 170 T CA 0.418 62.417 62.100 -0.167 0.000 0.985 170 T CB -0.041 68.727 68.868 -0.167 0.000 1.011 170 T HN 0.360 nan 8.240 nan 0.000 0.509 171 N N 0.467 118.991 118.700 -0.293 0.000 2.800 171 N HA -0.120 4.642 4.740 0.038 0.000 0.250 171 N C -0.613 174.865 175.510 -0.052 0.000 1.078 171 N CA 0.474 53.457 53.050 -0.113 0.000 0.804 171 N CB -1.680 36.856 38.487 0.082 0.000 1.135 171 N HN 0.418 nan 8.380 nan 0.000 0.565 172 V N 1.495 121.247 119.914 -0.271 0.000 2.432 172 V HA 0.395 4.538 4.120 0.038 0.000 0.275 172 V C 0.395 176.440 176.094 -0.081 0.000 1.043 172 V CA -0.654 61.577 62.300 -0.115 0.000 0.925 172 V CB 1.742 33.491 31.823 -0.124 0.000 0.985 172 V HN 0.154 nan 8.190 nan 0.000 0.466 173 L N 5.717 127.006 121.223 0.111 0.000 2.287 173 L HA 0.676 5.039 4.340 0.038 0.000 0.287 173 L C 0.073 176.981 176.870 0.064 0.000 1.022 173 L CA 0.595 55.532 54.840 0.163 0.000 0.814 173 L CB 1.745 43.957 42.059 0.255 0.000 1.217 173 L HN 0.713 nan 8.230 nan 0.000 0.420 174 T N 4.358 118.922 114.554 0.018 0.000 2.829 174 T HA 0.712 5.085 4.350 0.038 0.000 0.280 174 T C -0.810 173.899 174.700 0.016 0.000 0.999 174 T CA -0.459 61.644 62.100 0.006 0.000 0.983 174 T CB 1.693 70.544 68.868 -0.028 0.000 0.968 174 T HN 0.329 nan 8.240 nan 0.000 0.446 175 V N 2.474 122.404 119.914 0.026 0.000 2.604 175 V HA 0.729 4.871 4.120 0.038 0.000 0.305 175 V C -0.368 175.738 176.094 0.019 0.000 1.043 175 V CA -0.766 61.557 62.300 0.039 0.000 0.888 175 V CB 2.043 33.900 31.823 0.057 0.000 0.995 175 V HN 0.989 nan 8.190 nan 0.000 0.429 176 S N 4.667 120.367 115.700 -0.000 0.000 2.571 176 S HA 0.744 5.237 4.470 0.038 0.000 0.284 176 S C -0.943 173.628 174.600 -0.048 0.000 1.128 176 S CA -0.482 57.706 58.200 -0.019 0.000 0.970 176 S CB 1.912 65.088 63.200 -0.040 0.000 1.039 176 S HN 0.698 nan 8.310 nan 0.000 0.485 177 L N 2.498 123.691 121.223 -0.051 0.000 2.365 177 L HA 0.798 5.161 4.340 0.038 0.000 0.273 177 L C -1.178 175.598 176.870 -0.157 0.000 1.000 177 L CA 0.005 54.761 54.840 -0.140 0.000 0.819 177 L CB 2.014 43.983 42.059 -0.151 0.000 1.284 177 L HN 0.671 nan 8.230 nan 0.000 0.418 178 T N 2.785 117.195 114.554 -0.240 0.000 2.928 178 T HA 0.467 4.839 4.350 0.038 0.000 0.296 178 T C -1.357 173.215 174.700 -0.213 0.000 1.000 178 T CA -0.308 61.699 62.100 -0.154 0.000 0.989 178 T CB 0.938 69.753 68.868 -0.089 0.000 1.005 178 T HN 0.259 nan 8.240 nan 0.000 0.442 179 Y N 2.578 122.883 120.300 0.008 0.000 2.387 179 Y HA 0.372 4.945 4.550 0.038 0.000 0.330 179 Y C -1.443 174.453 175.900 -0.006 0.000 1.133 179 Y CA -2.030 56.069 58.100 -0.002 0.000 1.152 179 Y CB 1.008 39.490 38.460 0.037 0.000 1.215 179 Y HN 0.470 nan 8.280 nan 0.000 0.466 180 P HA -0.129 nan 4.420 nan 0.000 0.215 180 P C -0.362 176.984 177.300 0.077 0.000 1.157 180 P CA 1.541 64.693 63.100 0.087 0.000 0.868 180 P CB 0.295 32.034 31.700 0.065 0.000 0.788 181 N N 0.000 118.747 118.700 0.078 0.000 1.763 181 N HA 0.000 4.763 4.740 0.038 0.000 0.220 181 N CA 0.000 53.074 53.050 0.040 0.000 0.885 181 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667