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 2v9x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 3.755 124.259 120.500 0.007 0.000 2.536 2 R HA 0.634 4.974 4.340 -0.000 0.000 0.279 2 R C -0.734 175.568 176.300 0.003 0.000 1.001 2 R CA -0.728 55.379 56.100 0.012 0.000 1.027 2 R CB 1.095 31.399 30.300 0.006 0.000 1.096 2 R HN 0.770 nan 8.270 nan 0.000 0.502 3 L N 2.741 123.955 121.223 -0.014 0.000 2.455 3 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 3 L C 1.019 177.897 176.870 0.013 0.000 1.174 3 L CA -0.492 54.324 54.840 -0.039 0.000 0.869 3 L CB 0.027 41.990 42.059 -0.161 0.000 1.130 3 L HN 0.720 nan 8.230 nan 0.000 0.474 4 C N 0.552 119.865 119.300 0.021 0.000 2.580 4 C HA 0.162 4.622 4.460 -0.000 0.000 0.371 4 C C 1.712 176.727 174.990 0.041 0.000 1.308 4 C CA -0.475 58.563 59.018 0.032 0.000 2.428 4 C CB 0.689 28.449 27.740 0.033 0.000 2.529 4 C HN 0.954 nan 8.230 nan 0.000 0.657 5 D N 1.521 121.947 120.400 0.044 0.000 2.154 5 D HA -0.330 4.310 4.640 -0.000 0.000 0.190 5 D C 1.860 178.190 176.300 0.050 0.000 1.003 5 D CA 2.361 56.391 54.000 0.049 0.000 0.849 5 D CB -0.604 40.222 40.800 0.043 0.000 0.942 5 D HN 0.840 nan 8.370 nan 0.000 0.446 6 R N 0.810 121.340 120.500 0.050 0.000 2.083 6 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 6 R C 1.538 177.886 176.300 0.081 0.000 1.137 6 R CA 1.942 58.076 56.100 0.056 0.000 0.951 6 R CB -0.372 29.959 30.300 0.051 0.000 0.851 6 R HN 0.064 nan 8.270 nan 0.000 0.434 7 D N 0.137 120.591 120.400 0.091 0.000 2.224 7 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 7 D C 1.901 178.290 176.300 0.148 0.000 0.965 7 D CA 1.140 55.234 54.000 0.156 0.000 0.852 7 D CB -0.039 40.848 40.800 0.145 0.000 0.947 7 D HN 0.359 nan 8.370 nan 0.000 0.494 8 I N 1.136 121.726 120.570 0.034 0.000 2.179 8 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 8 I C 2.237 178.383 176.117 0.049 0.000 1.088 8 I CA 1.173 62.457 61.300 -0.025 0.000 1.357 8 I CB -0.191 37.811 38.000 0.004 0.000 1.051 8 I HN -0.040 nan 8.210 nan 0.000 0.409 9 E N 0.880 121.119 120.200 0.065 0.000 2.085 9 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 9 E C 2.330 178.981 176.600 0.085 0.000 0.994 9 E CA 1.356 57.794 56.400 0.062 0.000 0.801 9 E CB -0.222 29.508 29.700 0.051 0.000 0.743 9 E HN 0.540 nan 8.360 nan 0.000 0.453 10 A N 0.645 123.540 122.820 0.125 0.000 1.902 10 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 10 A C 1.664 179.323 177.584 0.125 0.000 1.181 10 A CA 1.125 53.231 52.037 0.115 0.000 0.623 10 A CB -0.887 18.192 19.000 0.130 0.000 0.818 10 A HN 0.315 nan 8.150 nan 0.000 0.443 11 W N 0.092 121.357 121.300 -0.058 0.000 2.363 11 W HA -0.038 4.622 4.660 -0.000 0.000 0.296 11 W C 2.063 178.528 176.519 -0.090 0.000 1.212 11 W CA 1.074 58.369 57.345 -0.082 0.000 1.260 11 W CB -0.722 28.663 29.460 -0.126 0.000 1.131 11 W HN 0.230 nan 8.180 nan 0.000 0.530 12 L N -0.342 120.954 121.223 0.122 0.000 2.027 12 L HA -0.216 4.123 4.340 -0.000 0.000 0.206 12 L C 2.128 179.011 176.870 0.023 0.000 1.074 12 L CA 1.369 56.234 54.840 0.042 0.000 0.745 12 L CB -0.858 41.213 42.059 0.020 0.000 0.898 12 L HN -0.128 nan 8.230 nan 0.000 0.433 13 D N -0.074 120.340 120.400 0.022 0.000 2.117 13 D HA -0.233 4.406 4.640 -0.000 0.000 0.197 13 D C 1.987 178.275 176.300 -0.019 0.000 0.987 13 D CA 1.194 55.196 54.000 0.002 0.000 0.829 13 D CB -0.053 40.750 40.800 0.005 0.000 0.961 13 D HN 0.337 nan 8.370 nan 0.000 0.460 14 E N -0.321 119.855 120.200 -0.039 0.000 2.478 14 E HA 0.009 4.359 4.350 -0.000 0.000 0.198 14 E C 1.110 177.668 176.600 -0.070 0.000 1.046 14 E CA 0.648 57.000 56.400 -0.080 0.000 0.870 14 E CB -0.121 29.483 29.700 -0.159 0.000 0.818 14 E HN 0.292 nan 8.360 nan 0.000 0.527 15 G N 1.005 109.783 108.800 -0.036 0.000 2.155 15 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 15 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 15 G C 0.928 175.814 174.900 -0.023 0.000 0.983 15 G CA 0.604 45.689 45.100 -0.024 0.000 0.676 15 G HN 0.270 nan 8.290 nan 0.000 0.528 16 R N -1.099 119.379 120.500 -0.037 0.000 2.066 16 R HA 0.107 4.447 4.340 -0.000 0.000 0.232 16 R C 1.384 177.748 176.300 0.108 0.000 1.131 16 R CA 1.380 57.472 56.100 -0.014 0.000 0.955 16 R CB -0.161 30.051 30.300 -0.148 0.000 0.851 16 R HN 0.559 nan 8.270 nan 0.000 0.432 17 L N 0.497 121.801 121.223 0.135 0.000 2.334 17 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 17 L C -0.548 176.326 176.870 0.008 0.000 1.013 17 L CA -0.429 54.442 54.840 0.053 0.000 0.816 17 L CB 2.047 44.078 42.059 -0.048 0.000 1.278 17 L HN 0.091 nan 8.230 nan 0.000 0.431 18 S N 4.243 119.943 115.700 -0.000 0.000 2.548 18 S HA 0.828 5.298 4.470 -0.000 0.000 0.286 18 S C -0.854 173.757 174.600 0.018 0.000 1.098 18 S CA -0.701 57.501 58.200 0.003 0.000 0.930 18 S CB 1.268 64.473 63.200 0.007 0.000 1.070 18 S HN 0.570 nan 8.310 nan 0.000 0.480 19 I N 2.475 123.058 120.570 0.022 0.000 2.478 19 I HA 0.440 4.609 4.170 -0.000 0.000 0.287 19 I C -1.071 175.068 176.117 0.036 0.000 1.042 19 I CA -0.671 60.658 61.300 0.047 0.000 1.067 19 I CB 2.031 40.069 38.000 0.062 0.000 1.233 19 I HN 0.626 nan 8.210 nan 0.000 0.431 20 N N 7.324 126.046 118.700 0.036 0.000 2.399 20 N HA 0.403 5.142 4.740 -0.000 0.000 0.284 20 N C -2.754 172.772 175.510 0.026 0.000 1.025 20 N CA -1.270 51.794 53.050 0.024 0.000 0.885 20 N CB 2.612 41.108 38.487 0.015 0.000 1.339 20 N HN 0.248 nan 8.380 nan 0.000 0.487 21 P HA 0.087 nan 4.420 nan 0.000 0.271 21 P C -0.163 177.153 177.300 0.027 0.000 1.218 21 P CA -0.253 62.859 63.100 0.021 0.000 0.780 21 P CB 1.375 33.087 31.700 0.020 0.000 0.901 22 R N 3.562 124.076 120.500 0.023 0.000 2.370 22 R HA 0.236 4.576 4.340 -0.000 0.000 0.309 22 R C -2.027 174.290 176.300 0.029 0.000 1.059 22 R CA -1.311 54.805 56.100 0.026 0.000 0.981 22 R CB -0.462 29.850 30.300 0.021 0.000 0.972 22 R HN 0.351 nan 8.270 nan 0.000 0.437 23 P HA 0.159 nan 4.420 nan 0.000 0.275 23 P C -2.465 174.855 177.300 0.033 0.000 1.228 23 P CA -1.125 61.997 63.100 0.037 0.000 0.786 23 P CB 0.442 32.171 31.700 0.048 0.000 0.927 24 P HA 0.020 nan 4.420 nan 0.000 0.274 24 P C 0.886 178.203 177.300 0.029 0.000 1.256 24 P CA -0.230 62.886 63.100 0.026 0.000 0.795 24 P CB 0.738 32.452 31.700 0.023 0.000 1.038 25 V N 0.911 120.841 119.914 0.026 0.000 2.453 25 V HA -0.253 3.866 4.120 -0.000 0.000 0.252 25 V C 2.263 178.373 176.094 0.027 0.000 1.068 25 V CA 2.130 64.446 62.300 0.027 0.000 1.070 25 V CB -1.342 30.495 31.823 0.023 0.000 0.664 25 V HN 0.567 nan 8.190 nan 0.000 0.461 26 E N -0.252 119.962 120.200 0.025 0.000 2.265 26 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 26 E C 2.140 178.757 176.600 0.027 0.000 0.996 26 E CA 0.690 57.105 56.400 0.024 0.000 0.832 26 E CB -0.123 29.589 29.700 0.021 0.000 0.756 26 E HN 0.425 nan 8.360 nan 0.000 0.491 27 R N -0.177 120.342 120.500 0.032 0.000 2.362 27 R HA 0.269 4.608 4.340 -0.000 0.000 0.227 27 R C -0.002 176.325 176.300 0.045 0.000 0.905 27 R CA 0.096 56.218 56.100 0.037 0.000 1.067 27 R CB 0.571 30.894 30.300 0.039 0.000 1.078 27 R HN 0.186 nan 8.270 nan 0.000 0.516 28 I N 2.593 123.190 120.570 0.044 0.000 2.390 28 I HA 0.180 4.350 4.170 -0.000 0.000 0.283 28 I C -0.964 175.179 176.117 0.044 0.000 1.016 28 I CA -0.809 60.523 61.300 0.053 0.000 1.151 28 I CB 1.281 39.314 38.000 0.055 0.000 1.293 28 I HN 0.066 nan 8.210 nan 0.000 0.458 29 N N 3.796 122.523 118.700 0.044 0.000 2.598 29 N HA 0.728 5.468 4.740 -0.000 0.000 0.263 29 N C 0.105 175.635 175.510 0.033 0.000 1.254 29 N CA -0.233 52.838 53.050 0.035 0.000 0.863 29 N CB 1.514 40.018 38.487 0.028 0.000 1.586 29 N HN 0.622 nan 8.380 nan 0.000 0.491 30 G N 0.721 109.538 108.800 0.028 0.000 2.677 30 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.321 30 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.321 30 G C 0.449 175.366 174.900 0.028 0.000 1.181 30 G CA 1.339 46.453 45.100 0.023 0.000 0.965 30 G HN 1.731 nan 8.290 nan 0.000 0.548 31 A N 0.357 123.193 122.820 0.026 0.000 2.610 31 A HA 0.714 5.033 4.320 -0.000 0.000 0.291 31 A C 0.589 178.198 177.584 0.041 0.000 1.116 31 A CA 1.551 53.607 52.037 0.032 0.000 0.963 31 A CB 0.063 19.072 19.000 0.014 0.000 1.220 31 A HN 2.132 nan 8.150 nan 0.000 0.530 32 T N -3.189 111.394 114.554 0.049 0.000 2.883 32 T HA 0.638 4.987 4.350 -0.000 0.000 0.301 32 T C -1.031 173.718 174.700 0.082 0.000 1.158 32 T CA -0.662 61.466 62.100 0.047 0.000 1.007 32 T CB 1.718 70.595 68.868 0.014 0.000 1.186 32 T HN 0.231 nan 8.240 nan 0.000 0.499 33 V N 1.897 121.872 119.914 0.102 0.000 2.448 33 V HA 0.422 4.541 4.120 -0.000 0.000 0.295 33 V C -0.527 175.608 176.094 0.069 0.000 1.025 33 V CA -0.876 61.490 62.300 0.111 0.000 0.859 33 V CB 1.559 33.498 31.823 0.194 0.000 0.988 33 V HN 0.927 nan 8.190 nan 0.000 0.431 34 D N 3.161 123.595 120.400 0.057 0.000 2.350 34 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 34 D C 0.016 176.346 176.300 0.049 0.000 1.119 34 D CA 0.213 54.240 54.000 0.045 0.000 0.886 34 D CB 1.967 42.790 40.800 0.039 0.000 1.195 34 D HN 0.492 nan 8.370 nan 0.000 0.437 35 V N 0.015 119.956 119.914 0.044 0.000 2.919 35 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 35 V C -0.003 176.118 176.094 0.045 0.000 1.077 35 V CA -1.040 61.286 62.300 0.044 0.000 0.977 35 V CB 2.219 34.063 31.823 0.036 0.000 1.039 35 V HN 0.338 nan 8.190 nan 0.000 0.441 36 R N 1.287 121.812 120.500 0.042 0.000 2.828 36 R HA 0.685 5.025 4.340 -0.000 0.000 0.264 36 R C -1.255 175.072 176.300 0.045 0.000 1.022 36 R CA -1.018 55.110 56.100 0.045 0.000 1.021 36 R CB 1.960 32.283 30.300 0.038 0.000 1.163 36 R HN 0.694 nan 8.270 nan 0.000 0.494 37 L N 1.304 122.565 121.223 0.064 0.000 2.331 37 L HA 0.325 4.664 4.340 -0.000 0.000 0.278 37 L C 0.463 177.346 176.870 0.021 0.000 1.106 37 L CA 0.541 55.422 54.840 0.070 0.000 0.824 37 L CB 1.145 43.293 42.059 0.149 0.000 1.142 37 L HN 0.760 nan 8.230 nan 0.000 0.443 38 G N 2.915 111.679 108.800 -0.060 0.000 2.489 38 G HA2 0.080 4.040 3.960 -0.000 0.000 0.271 38 G HA3 0.080 4.040 3.960 -0.000 0.000 0.271 38 G C 0.342 175.183 174.900 -0.099 0.000 1.427 38 G CA 0.212 45.258 45.100 -0.089 0.000 1.057 38 G HN 0.848 nan 8.290 nan 0.000 0.532 39 N N -1.372 117.272 118.700 -0.092 0.000 2.238 39 N HA 0.096 4.835 4.740 -0.000 0.000 0.235 39 N C -0.308 175.197 175.510 -0.009 0.000 1.209 39 N CA -0.188 52.884 53.050 0.037 0.000 0.879 39 N CB 0.597 39.151 38.487 0.111 0.000 1.136 39 N HN 0.320 nan 8.380 nan 0.000 0.517 40 K N 0.456 120.659 120.400 -0.329 0.000 2.244 40 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 40 K C -1.303 174.921 176.600 -0.627 0.000 0.951 40 K CA -0.443 55.694 56.287 -0.250 0.000 0.826 40 K CB 1.374 33.775 32.500 -0.165 0.000 1.108 40 K HN -0.088 nan 8.250 nan 0.000 0.433 41 F N 0.582 120.496 119.950 -0.059 0.000 2.620 41 F HA 0.580 5.107 4.527 -0.000 0.000 0.320 41 F C -0.072 175.692 175.800 -0.060 0.000 1.069 41 F CA -0.966 56.953 58.000 -0.135 0.000 0.953 41 F CB 2.099 40.930 39.000 -0.281 0.000 1.322 41 F HN 0.202 nan 8.300 nan 0.000 0.479 42 R N 0.083 120.642 120.500 0.097 0.000 2.651 42 R HA 0.652 4.992 4.340 -0.000 0.000 0.278 42 R C -1.043 175.253 176.300 -0.006 0.000 1.010 42 R CA -0.564 55.543 56.100 0.013 0.000 0.896 42 R CB 2.401 32.629 30.300 -0.121 0.000 1.211 42 R HN 0.912 nan 8.270 nan 0.000 0.456 43 T N -0.968 113.578 114.554 -0.012 0.000 2.841 43 T HA 0.643 4.993 4.350 -0.000 0.000 0.276 43 T C -0.561 173.972 174.700 -0.279 0.000 1.003 43 T CA -0.598 61.516 62.100 0.024 0.000 0.995 43 T CB 0.932 69.953 68.868 0.254 0.000 1.260 43 T HN 0.208 nan 8.240 nan 0.000 0.581 44 F N -0.016 120.017 119.950 0.138 0.000 2.508 44 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 44 F C 0.782 176.638 175.800 0.093 0.000 1.090 44 F CA -1.139 56.921 58.000 0.099 0.000 0.945 44 F CB 2.007 41.065 39.000 0.097 0.000 1.156 44 F HN 0.341 nan 8.300 nan 0.000 0.463 45 R N 1.301 121.930 120.500 0.215 0.000 2.332 45 R HA 0.286 4.626 4.340 -0.000 0.000 0.306 45 R C 1.010 177.342 176.300 0.054 0.000 1.117 45 R CA -0.355 55.822 56.100 0.128 0.000 1.108 45 R CB 1.019 31.331 30.300 0.020 0.000 1.126 45 R HN 1.005 nan 8.270 nan 0.000 0.548 46 G N 1.931 110.809 108.800 0.131 0.000 2.443 46 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.219 46 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.219 46 G C 1.227 176.157 174.900 0.050 0.000 1.131 46 G CA 0.322 45.478 45.100 0.094 0.000 0.775 46 G HN 0.713 nan 8.290 nan 0.000 0.547 47 H N 0.581 119.691 119.070 0.068 0.000 2.546 47 H HA -0.038 4.518 4.556 -0.000 0.000 0.277 47 H C 1.922 177.280 175.328 0.049 0.000 1.004 47 H CA 1.563 57.643 56.048 0.053 0.000 1.231 47 H CB -0.684 29.104 29.762 0.044 0.000 1.382 47 H HN 0.390 nan 8.280 nan 0.000 0.580 48 T N -2.331 112.005 114.554 -0.363 0.000 3.081 48 T HA 0.545 4.894 4.350 -0.000 0.000 0.255 48 T C 0.796 175.448 174.700 -0.080 0.000 1.113 48 T CA 0.132 62.093 62.100 -0.232 0.000 1.082 48 T CB 0.149 68.847 68.868 -0.284 0.000 0.939 48 T HN 0.569 nan 8.240 nan 0.000 0.506 49 A N -0.413 122.384 122.820 -0.038 0.000 2.594 49 A HA 0.873 5.192 4.320 -0.000 0.000 0.295 49 A C 0.909 178.527 177.584 0.057 0.000 1.071 49 A CA -0.353 51.680 52.037 -0.006 0.000 0.685 49 A CB 0.710 19.681 19.000 -0.048 0.000 1.285 49 A HN 0.281 nan 8.150 nan 0.000 0.405 50 A N 0.584 123.474 122.820 0.117 0.000 1.975 50 A HA 0.586 4.906 4.320 -0.000 0.000 0.215 50 A C 0.476 178.269 177.584 0.348 0.000 1.170 50 A CA 1.691 53.865 52.037 0.228 0.000 0.656 50 A CB -0.404 18.782 19.000 0.310 0.000 0.821 50 A HN 1.942 nan 8.150 nan 0.000 0.449 51 F N -3.950 116.011 119.950 0.017 0.000 2.858 51 F HA 0.664 5.191 4.527 -0.000 0.000 0.319 51 F C -1.613 174.200 175.800 0.021 0.000 1.166 51 F CA -1.591 56.418 58.000 0.016 0.000 0.899 51 F CB 0.790 39.797 39.000 0.012 0.000 1.332 51 F HN -0.169 nan 8.300 nan 0.000 0.461 52 I N 1.831 122.373 120.570 -0.048 0.000 2.389 52 I HA 0.259 4.428 4.170 -0.000 0.000 0.288 52 I C -1.197 174.920 176.117 0.001 0.000 0.999 52 I CA -0.512 60.696 61.300 -0.152 0.000 1.129 52 I CB 1.499 39.487 38.000 -0.020 0.000 1.288 52 I HN 0.505 nan 8.210 nan 0.000 0.444 53 D N 7.030 127.353 120.400 -0.128 0.000 2.468 53 D HA 0.218 4.858 4.640 -0.000 0.000 0.218 53 D C 0.974 177.304 176.300 0.051 0.000 1.155 53 D CA -0.038 54.017 54.000 0.093 0.000 0.924 53 D CB 0.866 41.729 40.800 0.105 0.000 1.029 53 D HN 0.464 nan 8.370 nan 0.000 0.515 54 L N 2.064 123.331 121.223 0.074 0.000 2.042 54 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 54 L C 1.768 178.664 176.870 0.043 0.000 1.076 54 L CA 1.222 56.094 54.840 0.053 0.000 0.749 54 L CB -0.361 41.733 42.059 0.059 0.000 0.893 54 L HN 0.378 nan 8.230 nan 0.000 0.432 55 S N -0.905 114.824 115.700 0.049 0.000 2.526 55 S HA 0.343 4.813 4.470 -0.000 0.000 0.245 55 S C 0.529 175.152 174.600 0.038 0.000 1.103 55 S CA -0.361 57.862 58.200 0.039 0.000 1.095 55 S CB 0.018 63.240 63.200 0.037 0.000 0.826 55 S HN 0.226 nan 8.310 nan 0.000 0.468 56 G N 1.853 110.676 108.800 0.038 0.000 2.535 56 G HA2 0.550 4.510 3.960 -0.000 0.000 0.282 56 G HA3 0.550 4.510 3.960 -0.000 0.000 0.282 56 G C -2.831 172.080 174.900 0.019 0.000 1.350 56 G CA -1.839 43.282 45.100 0.036 0.000 1.039 56 G HN 0.337 nan 8.290 nan 0.000 0.509 57 P HA 0.128 nan 4.420 nan 0.000 0.264 57 P C 0.683 177.981 177.300 -0.002 0.000 1.193 57 P CA -0.158 62.946 63.100 0.007 0.000 0.763 57 P CB 1.114 32.819 31.700 0.007 0.000 0.810 58 K N 3.436 123.834 120.400 -0.003 0.000 2.089 58 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 58 K C 0.959 177.552 176.600 -0.011 0.000 1.048 58 K CA 2.478 58.761 56.287 -0.007 0.000 0.926 58 K CB -0.276 32.219 32.500 -0.008 0.000 0.714 58 K HN 0.496 nan 8.250 nan 0.000 0.448 59 D N -0.165 120.228 120.400 -0.011 0.000 2.144 59 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 59 D C 1.425 177.713 176.300 -0.020 0.000 0.978 59 D CA 1.258 55.250 54.000 -0.013 0.000 0.833 59 D CB -0.222 40.572 40.800 -0.010 0.000 0.961 59 D HN 0.452 nan 8.370 nan 0.000 0.470 60 E N 0.301 120.487 120.200 -0.023 0.000 2.072 60 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 60 E C 2.276 178.840 176.600 -0.060 0.000 0.982 60 E CA 0.765 57.141 56.400 -0.041 0.000 0.803 60 E CB 0.059 29.736 29.700 -0.038 0.000 0.755 60 E HN 0.146 nan 8.360 nan 0.000 0.453 61 V N 0.880 120.765 119.914 -0.048 0.000 2.343 61 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 61 V C 2.403 178.477 176.094 -0.034 0.000 1.051 61 V CA 1.923 64.194 62.300 -0.048 0.000 1.036 61 V CB -0.521 31.289 31.823 -0.022 0.000 0.654 61 V HN 0.249 nan 8.190 nan 0.000 0.451 62 S N -0.208 115.478 115.700 -0.023 0.000 2.382 62 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 62 S C 2.073 176.661 174.600 -0.020 0.000 1.027 62 S CA 1.601 59.791 58.200 -0.015 0.000 0.991 62 S CB -0.279 62.913 63.200 -0.013 0.000 0.823 62 S HN 0.621 nan 8.310 nan 0.000 0.469 63 A N 0.919 123.722 122.820 -0.029 0.000 1.929 63 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 63 A C 2.400 179.959 177.584 -0.041 0.000 1.176 63 A CA 1.489 53.508 52.037 -0.031 0.000 0.628 63 A CB -1.157 17.824 19.000 -0.031 0.000 0.816 63 A HN 0.686 nan 8.150 nan 0.000 0.444 64 A N -0.058 122.725 122.820 -0.061 0.000 1.902 64 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 64 A C 2.144 179.706 177.584 -0.036 0.000 1.181 64 A CA 1.427 53.418 52.037 -0.076 0.000 0.623 64 A CB -0.588 18.330 19.000 -0.136 0.000 0.818 64 A HN 0.455 nan 8.150 nan 0.000 0.443 65 L N -0.413 120.800 121.223 -0.017 0.000 2.046 65 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 65 L C 2.008 178.882 176.870 0.006 0.000 1.077 65 L CA 1.466 56.314 54.840 0.014 0.000 0.747 65 L CB -0.633 41.440 42.059 0.025 0.000 0.896 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 D N -0.289 120.107 120.400 -0.006 0.000 2.178 66 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 66 D C 2.329 178.621 176.300 -0.014 0.000 0.974 66 D CA 0.944 54.939 54.000 -0.008 0.000 0.841 66 D CB -0.099 40.696 40.800 -0.009 0.000 0.953 66 D HN 0.216 nan 8.370 nan 0.000 0.478 67 R N 0.299 120.787 120.500 -0.021 0.000 2.075 67 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 67 R C 2.339 178.617 176.300 -0.036 0.000 1.126 67 R CA 1.171 57.250 56.100 -0.035 0.000 0.963 67 R CB -0.102 30.169 30.300 -0.049 0.000 0.858 67 R HN 0.239 nan 8.270 nan 0.000 0.435 68 V N -1.814 118.098 119.914 -0.004 0.000 2.951 68 V HA 0.104 4.224 4.120 -0.000 0.000 0.255 68 V C 0.856 176.975 176.094 0.043 0.000 1.088 68 V CA 0.444 62.770 62.300 0.043 0.000 1.109 68 V CB -0.044 31.851 31.823 0.119 0.000 0.724 68 V HN 0.005 nan 8.190 nan 0.000 0.471 69 M N 2.907 122.498 119.600 -0.016 0.000 2.185 69 M HA 0.399 4.879 4.480 -0.000 0.000 0.357 69 M C 0.653 176.910 176.300 -0.073 0.000 1.260 69 M CA 0.298 55.530 55.300 -0.113 0.000 1.124 69 M CB 0.818 33.352 32.600 -0.111 0.000 1.600 69 M HN 0.632 nan 8.290 nan 0.000 0.467 70 S N 2.067 117.715 115.700 -0.087 0.000 2.589 70 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 70 S C -0.082 174.510 174.600 -0.014 0.000 1.342 70 S CA -0.668 57.522 58.200 -0.017 0.000 1.005 70 S CB 0.555 63.768 63.200 0.021 0.000 0.909 70 S HN 0.604 nan 8.310 nan 0.000 0.555 71 D N 0.843 121.253 120.400 0.017 0.000 2.368 71 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 71 D C 0.271 176.594 176.300 0.038 0.000 1.169 71 D CA 0.010 54.024 54.000 0.023 0.000 0.906 71 D CB 0.180 41.000 40.800 0.033 0.000 1.187 71 D HN 0.754 nan 8.370 nan 0.000 0.435 72 E N 0.294 120.516 120.200 0.036 0.000 2.415 72 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 72 E C -0.425 176.232 176.600 0.096 0.000 0.995 72 E CA -0.120 56.312 56.400 0.052 0.000 0.915 72 E CB 0.416 30.134 29.700 0.030 0.000 0.951 72 E HN 0.260 nan 8.360 nan 0.000 0.449 73 I N 4.626 125.292 120.570 0.159 0.000 2.336 73 I HA 0.169 4.338 4.170 -0.000 0.000 0.292 73 I C -0.692 175.575 176.117 0.251 0.000 0.991 73 I CA -0.669 60.761 61.300 0.217 0.000 1.227 73 I CB 1.533 39.724 38.000 0.318 0.000 1.366 73 I HN 0.222 nan 8.210 nan 0.000 0.466 74 V N 7.520 127.546 119.914 0.188 0.000 2.409 74 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 74 V C 0.076 176.276 176.094 0.177 0.000 1.020 74 V CA -0.642 61.763 62.300 0.175 0.000 0.848 74 V CB 1.623 33.508 31.823 0.103 0.000 0.990 74 V HN 0.474 nan 8.190 nan 0.000 0.430 75 L N 4.394 125.750 121.223 0.222 0.000 2.305 75 L HA 0.438 4.777 4.340 -0.000 0.000 0.281 75 L C 0.343 177.281 176.870 0.113 0.000 1.085 75 L CA -0.584 54.354 54.840 0.164 0.000 0.813 75 L CB 0.824 42.998 42.059 0.192 0.000 1.157 75 L HN 0.584 nan 8.230 nan 0.000 0.436 76 D N 2.112 122.560 120.400 0.080 0.000 2.369 76 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 76 D C 0.311 176.645 176.300 0.056 0.000 1.271 76 D CA -0.205 53.831 54.000 0.060 0.000 0.942 76 D CB 0.542 41.370 40.800 0.047 0.000 1.129 76 D HN 0.479 nan 8.370 nan 0.000 0.476 77 E N -0.534 119.692 120.200 0.044 0.000 2.366 77 E HA 0.274 4.623 4.350 -0.000 0.000 0.266 77 E C 0.802 177.421 176.600 0.031 0.000 1.051 77 E CA 0.008 56.431 56.400 0.038 0.000 0.884 77 E CB 1.005 30.724 29.700 0.032 0.000 1.006 77 E HN 0.635 nan 8.360 nan 0.000 0.417 78 G N 2.744 111.560 108.800 0.026 0.000 2.268 78 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.240 78 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.240 78 G C 0.088 174.996 174.900 0.012 0.000 1.010 78 G CA 0.366 45.478 45.100 0.019 0.000 0.618 78 G HN 0.588 nan 8.290 nan 0.000 0.516 79 E N 0.933 121.142 120.200 0.015 0.000 2.313 79 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 79 E C 0.332 176.898 176.600 -0.055 0.000 1.038 79 E CA 0.142 56.541 56.400 -0.001 0.000 0.863 79 E CB 1.405 31.119 29.700 0.022 0.000 1.060 79 E HN 0.646 nan 8.360 nan 0.000 0.402 80 A N 2.783 125.509 122.820 -0.157 0.000 2.340 80 A HA 0.449 4.769 4.320 -0.000 0.000 0.331 80 A C -1.174 176.142 177.584 -0.446 0.000 1.140 80 A CA -0.560 51.262 52.037 -0.359 0.000 0.801 80 A CB 0.531 19.147 19.000 -0.640 0.000 1.234 80 A HN 0.608 nan 8.150 nan 0.000 0.469 81 F N 1.824 121.406 119.950 -0.613 0.000 2.411 81 F HA 0.551 5.077 4.527 -0.000 0.000 0.350 81 F C -0.977 174.467 175.800 -0.593 0.000 1.114 81 F CA -0.154 57.466 58.000 -0.634 0.000 1.135 81 F CB 0.573 38.949 39.000 -1.041 0.000 1.120 81 F HN 0.514 nan 8.300 nan 0.000 0.495 82 Y N 7.222 127.172 120.300 -0.584 0.000 2.454 82 Y HA 0.359 4.908 4.550 -0.000 0.000 0.345 82 Y C -0.425 175.219 175.900 -0.427 0.000 0.970 82 Y CA -0.766 57.079 58.100 -0.425 0.000 1.204 82 Y CB 0.896 39.124 38.460 -0.387 0.000 1.122 82 Y HN 0.450 nan 8.280 nan 0.000 0.514 83 L N 5.751 126.932 121.223 -0.070 0.000 2.282 83 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 83 L C -0.232 176.565 176.870 -0.121 0.000 1.075 83 L CA -0.113 54.759 54.840 0.055 0.000 0.839 83 L CB -0.402 41.721 42.059 0.107 0.000 1.219 83 L HN 0.555 nan 8.230 nan 0.000 0.434 84 H N 4.970 124.053 119.070 0.023 0.000 2.551 84 H HA 0.293 4.849 4.556 -0.000 0.000 0.358 84 H C -2.185 173.105 175.328 -0.063 0.000 1.151 84 H CA -1.715 54.321 56.048 -0.019 0.000 1.374 84 H CB 0.800 30.549 29.762 -0.022 0.000 1.473 84 H HN 0.413 nan 8.280 nan 0.000 0.574 85 P HA -0.032 nan 4.420 nan 0.000 0.264 85 P C 0.839 178.085 177.300 -0.091 0.000 1.183 85 P CA 1.260 64.315 63.100 -0.075 0.000 0.763 85 P CB 0.339 32.022 31.700 -0.029 0.000 0.807 86 G N 1.214 109.851 108.800 -0.272 0.000 2.179 86 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 86 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 86 G C 0.010 174.910 174.900 -0.001 0.000 0.977 86 G CA -0.239 44.787 45.100 -0.123 0.000 0.641 86 G HN 0.517 nan 8.290 nan 0.000 0.533 87 E N -0.369 119.796 120.200 -0.060 0.000 2.191 87 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 87 E C -0.355 176.379 176.600 0.222 0.000 0.972 87 E CA -0.867 55.615 56.400 0.137 0.000 0.804 87 E CB 2.194 32.007 29.700 0.188 0.000 1.110 87 E HN 0.275 nan 8.360 nan 0.000 0.394 88 L N 1.975 123.397 121.223 0.331 0.000 2.295 88 L HA 0.637 4.977 4.340 -0.000 0.000 0.285 88 L C -0.965 176.214 176.870 0.514 0.000 1.035 88 L CA -0.262 54.815 54.840 0.396 0.000 0.806 88 L CB 1.258 43.438 42.059 0.202 0.000 1.214 88 L HN 0.585 nan 8.230 nan 0.000 0.426 89 A N 5.360 128.478 122.820 0.497 0.000 2.539 89 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 89 A C -1.500 176.239 177.584 0.259 0.000 1.073 89 A CA -0.684 51.621 52.037 0.447 0.000 0.700 89 A CB 1.186 20.440 19.000 0.424 0.000 1.296 89 A HN 0.669 nan 8.150 nan 0.000 0.405 90 L N 1.095 122.381 121.223 0.105 0.000 2.325 90 L HA 0.763 5.103 4.340 -0.000 0.000 0.279 90 L C 0.557 177.312 176.870 -0.191 0.000 1.054 90 L CA -0.266 54.531 54.840 -0.072 0.000 0.804 90 L CB 1.526 43.528 42.059 -0.094 0.000 1.200 90 L HN 0.949 nan 8.230 nan 0.000 0.436 91 A N 2.638 125.217 122.820 -0.400 0.000 2.525 91 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 91 A C -1.498 175.798 177.584 -0.480 0.000 1.268 91 A CA -0.543 51.145 52.037 -0.581 0.000 0.712 91 A CB 2.084 20.739 19.000 -0.575 0.000 1.320 91 A HN 0.398 nan 8.150 nan 0.000 0.456 92 V N 0.034 119.673 119.914 -0.458 0.000 2.971 92 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 92 V C 0.032 176.002 176.094 -0.206 0.000 1.130 92 V CA 0.194 62.323 62.300 -0.285 0.000 0.964 92 V CB 2.353 34.043 31.823 -0.222 0.000 1.029 92 V HN 1.546 nan 8.190 nan 0.000 0.427 93 T N 3.186 117.665 114.554 -0.125 0.000 2.918 93 T HA 0.228 4.577 4.350 -0.000 0.000 0.302 93 T C 0.981 175.656 174.700 -0.041 0.000 1.045 93 T CA 0.073 62.137 62.100 -0.061 0.000 1.114 93 T CB 1.102 69.953 68.868 -0.029 0.000 0.965 93 T HN 0.705 nan 8.240 nan 0.000 0.540 94 L N 0.780 121.992 121.223 -0.018 0.000 2.046 94 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 94 L C 0.786 177.660 176.870 0.008 0.000 1.077 94 L CA 1.699 56.536 54.840 -0.006 0.000 0.747 94 L CB -1.129 40.936 42.059 0.010 0.000 0.896 94 L HN 0.773 nan 8.230 nan 0.000 0.432 95 E N -0.304 119.909 120.200 0.021 0.000 2.331 95 E HA 0.271 4.620 4.350 -0.000 0.000 0.272 95 E C -0.172 176.460 176.600 0.052 0.000 1.036 95 E CA 0.035 56.457 56.400 0.037 0.000 0.864 95 E CB 0.957 30.688 29.700 0.051 0.000 1.035 95 E HN 0.158 nan 8.360 nan 0.000 0.408 96 S N 1.647 117.380 115.700 0.054 0.000 2.554 96 S HA 0.521 4.990 4.470 -0.000 0.000 0.278 96 S C -0.722 173.938 174.600 0.100 0.000 1.242 96 S CA -0.725 57.520 58.200 0.075 0.000 1.051 96 S CB 0.499 63.717 63.200 0.030 0.000 0.986 96 S HN 0.260 nan 8.310 nan 0.000 0.502 97 V N 3.830 123.846 119.914 0.170 0.000 2.604 97 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 97 V C -0.305 175.903 176.094 0.189 0.000 1.043 97 V CA -0.700 61.719 62.300 0.199 0.000 0.888 97 V CB 2.142 34.127 31.823 0.270 0.000 0.995 97 V HN 0.937 nan 8.190 nan 0.000 0.429 98 T N 5.776 120.402 114.554 0.120 0.000 2.840 98 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 98 T C -0.617 174.145 174.700 0.103 0.000 0.991 98 T CA -0.334 61.810 62.100 0.074 0.000 0.964 98 T CB 0.916 69.787 68.868 0.006 0.000 0.954 98 T HN 0.364 nan 8.240 nan 0.000 0.438 99 L N 5.424 126.731 121.223 0.141 0.000 2.334 99 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 99 L C -2.005 174.934 176.870 0.114 0.000 1.014 99 L CA -2.424 52.495 54.840 0.131 0.000 0.815 99 L CB 1.929 44.078 42.059 0.150 0.000 1.268 99 L HN 0.350 nan 8.230 nan 0.000 0.428 100 P HA 0.133 nan 4.420 nan 0.000 0.277 100 P C 0.093 177.462 177.300 0.115 0.000 1.271 100 P CA -0.453 62.717 63.100 0.117 0.000 0.795 100 P CB 1.029 32.819 31.700 0.151 0.000 1.101 101 A N 0.505 123.381 122.820 0.094 0.000 2.121 101 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 101 A C 1.121 178.762 177.584 0.094 0.000 1.154 101 A CA 1.614 53.702 52.037 0.085 0.000 0.679 101 A CB -1.139 17.898 19.000 0.063 0.000 0.795 101 A HN 0.654 nan 8.150 nan 0.000 0.458 102 D N -1.635 118.843 120.400 0.129 0.000 2.501 102 D HA 0.361 5.001 4.640 -0.000 0.000 0.226 102 D C -0.295 176.106 176.300 0.168 0.000 1.198 102 D CA -0.208 53.880 54.000 0.146 0.000 0.830 102 D CB -0.012 40.885 40.800 0.162 0.000 1.014 102 D HN 0.206 nan 8.370 nan 0.000 0.496 103 L N 0.318 121.616 121.223 0.125 0.000 2.422 103 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 103 L C -1.539 175.336 176.870 0.009 0.000 0.984 103 L CA -1.111 53.764 54.840 0.057 0.000 0.819 103 L CB 2.393 44.473 42.059 0.035 0.000 1.330 103 L HN -0.107 nan 8.230 nan 0.000 0.410 104 V N 3.565 123.448 119.914 -0.052 0.000 2.628 104 V HA 0.963 5.083 4.120 -0.000 0.000 0.306 104 V C -0.008 175.870 176.094 -0.360 0.000 1.045 104 V CA 0.165 62.320 62.300 -0.242 0.000 0.905 104 V CB 1.804 33.441 31.823 -0.310 0.000 0.997 104 V HN 0.876 nan 8.190 nan 0.000 0.436 105 G N 4.125 112.572 108.800 -0.588 0.000 2.454 105 G HA2 0.679 4.639 3.960 -0.000 0.000 0.329 105 G HA3 0.679 4.639 3.960 -0.000 0.000 0.329 105 G C -2.025 172.220 174.900 -1.092 0.000 1.177 105 G CA -0.675 44.015 45.100 -0.683 0.000 0.951 105 G HN 0.747 nan 8.290 nan 0.000 0.485 106 W N 0.570 121.583 121.300 -0.479 0.000 2.968 106 W HA 0.464 5.124 4.660 -0.000 0.000 0.337 106 W C -0.709 175.608 176.519 -0.336 0.000 1.060 106 W CA -0.816 56.261 57.345 -0.445 0.000 1.240 106 W CB 2.125 31.362 29.460 -0.371 0.000 1.370 106 W HN 0.463 nan 8.180 nan 0.000 0.459 107 L N 4.990 126.188 121.223 -0.042 0.000 2.292 107 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 107 L C -0.511 176.454 176.870 0.158 0.000 1.065 107 L CA 0.452 55.291 54.840 -0.002 0.000 0.806 107 L CB 0.300 42.321 42.059 -0.063 0.000 1.175 107 L HN 0.308 nan 8.230 nan 0.000 0.431 108 D N 3.077 123.554 120.400 0.128 0.000 2.423 108 D HA 0.564 5.203 4.640 -0.000 0.000 0.235 108 D C -0.069 176.311 176.300 0.133 0.000 1.011 108 D CA -0.284 53.811 54.000 0.159 0.000 0.963 108 D CB 1.764 42.617 40.800 0.090 0.000 1.349 108 D HN 0.713 nan 8.370 nan 0.000 0.508 109 G N -0.320 108.548 108.800 0.113 0.000 2.509 109 G HA2 0.526 4.485 3.960 -0.000 0.000 0.269 109 G HA3 0.526 4.485 3.960 -0.000 0.000 0.269 109 G C -0.415 174.515 174.900 0.051 0.000 1.416 109 G CA -0.562 44.586 45.100 0.081 0.000 1.052 109 G HN 0.252 nan 8.290 nan 0.000 0.542 110 R N -0.643 119.879 120.500 0.037 0.000 2.562 110 R HA 0.377 4.717 4.340 -0.000 0.000 0.298 110 R C 0.975 177.281 176.300 0.009 0.000 0.961 110 R CA -0.455 55.658 56.100 0.022 0.000 0.881 110 R CB 1.890 32.203 30.300 0.021 0.000 1.159 110 R HN 0.509 nan 8.270 nan 0.000 0.450 111 S N 1.053 116.756 115.700 0.005 0.000 2.387 111 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 111 S C 1.520 176.117 174.600 -0.005 0.000 1.035 111 S CA 2.029 60.228 58.200 -0.002 0.000 1.014 111 S CB 0.033 63.231 63.200 -0.002 0.000 0.836 111 S HN 0.654 nan 8.310 nan 0.000 0.466 112 S N 0.911 116.609 115.700 -0.003 0.000 2.400 112 S HA 0.024 4.494 4.470 -0.000 0.000 0.232 112 S C 1.654 176.245 174.600 -0.014 0.000 1.025 112 S CA 1.197 59.393 58.200 -0.008 0.000 0.993 112 S CB -0.295 62.902 63.200 -0.006 0.000 0.808 112 S HN 0.475 nan 8.310 nan 0.000 0.478 113 L N 0.435 121.649 121.223 -0.014 0.000 2.202 113 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 113 L C 2.730 179.585 176.870 -0.026 0.000 1.083 113 L CA 0.802 55.627 54.840 -0.026 0.000 0.790 113 L CB -0.648 41.395 42.059 -0.025 0.000 0.942 113 L HN 0.277 nan 8.230 nan 0.000 0.452 114 A N 0.590 123.401 122.820 -0.015 0.000 1.908 114 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 114 A C 2.293 179.868 177.584 -0.015 0.000 1.181 114 A CA 1.413 53.441 52.037 -0.014 0.000 0.627 114 A CB -0.491 18.502 19.000 -0.012 0.000 0.818 114 A HN 0.323 nan 8.150 nan 0.000 0.445 115 R N -0.785 119.706 120.500 -0.015 0.000 2.328 115 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 115 R C 0.839 177.128 176.300 -0.018 0.000 1.056 115 R CA 0.762 56.853 56.100 -0.014 0.000 1.016 115 R CB -0.272 30.021 30.300 -0.012 0.000 0.872 115 R HN 0.509 nan 8.270 nan 0.000 0.471 116 L N -1.435 119.773 121.223 -0.024 0.000 2.693 116 L HA 0.304 4.643 4.340 -0.000 0.000 0.235 116 L C 1.023 177.871 176.870 -0.037 0.000 1.127 116 L CA 0.157 54.978 54.840 -0.032 0.000 0.914 116 L CB 0.921 42.956 42.059 -0.040 0.000 1.193 116 L HN 0.338 nan 8.230 nan 0.000 0.502 117 G N 0.903 109.686 108.800 -0.029 0.000 2.159 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 117 G C -0.174 174.710 174.900 -0.027 0.000 0.986 117 G CA -0.248 44.837 45.100 -0.025 0.000 0.651 117 G HN 0.124 nan 8.290 nan 0.000 0.523 118 L N 2.317 123.517 121.223 -0.038 0.000 2.325 118 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 118 L C 0.712 177.592 176.870 0.017 0.000 1.089 118 L CA -0.232 54.585 54.840 -0.038 0.000 0.836 118 L CB 0.304 42.303 42.059 -0.100 0.000 1.184 118 L HN 0.233 nan 8.230 nan 0.000 0.444 119 M N 5.510 125.155 119.600 0.075 0.000 2.188 119 M HA 0.215 4.694 4.480 -0.000 0.000 0.357 119 M C 1.043 177.452 176.300 0.181 0.000 1.204 119 M CA -0.492 54.847 55.300 0.064 0.000 1.095 119 M CB 1.495 34.134 32.600 0.065 0.000 1.604 119 M HN 0.579 nan 8.290 nan 0.000 0.464 120 V N -0.499 119.489 119.914 0.124 0.000 3.650 120 V HA 0.175 4.295 4.120 -0.000 0.000 0.271 120 V C -0.005 176.164 176.094 0.125 0.000 1.281 120 V CA 0.692 63.149 62.300 0.261 0.000 1.120 120 V CB -1.305 30.678 31.823 0.266 0.000 0.856 120 V HN 1.035 nan 8.190 nan 0.000 0.443 121 H N -2.902 116.203 119.070 0.058 0.000 2.990 121 H HA 0.765 5.321 4.556 -0.000 0.000 0.343 121 H C -1.360 173.971 175.328 0.006 0.000 1.270 121 H CA -0.908 55.141 56.048 0.001 0.000 1.118 121 H CB 1.838 31.592 29.762 -0.013 0.000 1.861 121 H HN -0.180 nan 8.280 nan 0.000 0.544 122 V N 2.531 122.525 119.914 0.132 0.000 2.361 122 V HA 0.203 4.322 4.120 -0.000 0.000 0.252 122 V C 0.485 176.656 176.094 0.127 0.000 0.986 122 V CA 0.375 62.702 62.300 0.044 0.000 1.033 122 V CB -0.283 31.541 31.823 0.002 0.000 1.282 122 V HN 1.342 nan 8.190 nan 0.000 0.514 123 T N -0.982 113.730 114.554 0.263 0.000 6.387 123 T HA -0.226 4.124 4.350 -0.000 0.000 0.290 123 T C 0.124 174.903 174.700 0.132 0.000 1.901 123 T CA 1.201 63.406 62.100 0.175 0.000 3.035 123 T CB -1.807 67.099 68.868 0.063 0.000 1.917 123 T HN 1.744 nan 8.240 nan 0.000 1.121 124 A N 1.258 124.148 122.820 0.118 0.000 2.360 124 A HA 0.761 5.080 4.320 -0.000 0.000 0.309 124 A C 0.254 177.793 177.584 -0.075 0.000 1.311 124 A CA -0.109 51.946 52.037 0.030 0.000 0.805 124 A CB 0.378 19.369 19.000 -0.015 0.000 1.144 124 A HN 1.189 nan 8.150 nan 0.000 0.486 125 H N 0.217 119.098 119.070 -0.315 0.000 3.052 125 H HA 0.418 4.974 4.556 -0.000 0.000 0.257 125 H C 0.319 175.491 175.328 -0.260 0.000 1.193 125 H CA -0.455 55.333 56.048 -0.433 0.000 1.072 125 H CB 0.197 29.467 29.762 -0.820 0.000 1.685 125 H HN 0.489 nan 8.280 nan 0.000 0.630 126 R N 1.827 122.034 120.500 -0.488 0.000 2.297 126 R HA 0.275 4.615 4.340 -0.000 0.000 0.308 126 R C -0.886 174.966 176.300 -0.746 0.000 1.029 126 R CA -0.732 54.873 56.100 -0.825 0.000 0.929 126 R CB 0.649 30.515 30.300 -0.724 0.000 1.046 126 R HN 0.233 nan 8.270 nan 0.000 0.461 127 I N 4.278 124.346 120.570 -0.836 0.000 2.330 127 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 127 I C 0.038 175.821 176.117 -0.557 0.000 1.001 127 I CA -0.660 60.193 61.300 -0.745 0.000 1.193 127 I CB 1.159 38.782 38.000 -0.629 0.000 1.345 127 I HN 0.544 nan 8.210 nan 0.000 0.461 128 D N 8.226 128.365 120.400 -0.435 0.000 2.339 128 D HA 0.213 4.852 4.640 -0.000 0.000 0.245 128 D C -2.170 174.114 176.300 -0.026 0.000 1.115 128 D CA -0.845 53.027 54.000 -0.214 0.000 0.917 128 D CB 1.108 41.841 40.800 -0.112 0.000 1.192 128 D HN 0.244 nan 8.370 nan 0.000 0.428 129 P HA 0.020 nan 4.420 nan 0.000 0.266 129 P C 0.772 178.163 177.300 0.152 0.000 1.195 129 P CA 0.279 63.423 63.100 0.074 0.000 0.768 129 P CB 0.581 32.318 31.700 0.062 0.000 0.838 130 G N 1.470 110.362 108.800 0.153 0.000 2.179 130 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.260 130 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.260 130 G C 0.009 175.034 174.900 0.208 0.000 0.977 130 G CA -0.237 44.960 45.100 0.161 0.000 0.641 130 G HN 0.647 nan 8.290 nan 0.000 0.533 131 W N 1.228 122.552 121.300 0.040 0.000 2.181 131 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 131 W C -0.188 176.339 176.519 0.014 0.000 1.310 131 W CA 0.664 58.001 57.345 -0.014 0.000 1.226 131 W CB 1.249 30.609 29.460 -0.167 0.000 1.155 131 W HN 0.343 nan 8.180 nan 0.000 0.565 132 S N 3.573 118.634 115.700 -1.065 0.000 2.614 132 S HA 0.727 5.197 4.470 -0.000 0.000 0.275 132 S C -0.453 173.479 174.600 -1.114 0.000 1.161 132 S CA 0.354 58.085 58.200 -0.782 0.000 0.969 132 S CB 0.821 63.805 63.200 -0.359 0.000 1.059 132 S HN 1.147 nan 8.310 nan 0.000 0.482 133 G N 2.085 110.566 108.800 -0.533 0.000 2.359 133 G HA2 0.168 4.127 3.960 -0.000 0.000 0.314 133 G HA3 0.168 4.127 3.960 -0.000 0.000 0.314 133 G C -0.721 174.314 174.900 0.226 0.000 1.364 133 G CA -0.468 44.509 45.100 -0.206 0.000 0.978 133 G HN 0.947 nan 8.290 nan 0.000 0.615 134 C N -0.177 119.219 119.300 0.159 0.000 2.676 134 C HA 0.516 4.976 4.460 -0.000 0.000 0.416 134 C C 1.142 176.277 174.990 0.241 0.000 1.299 134 C CA 0.066 59.179 59.018 0.159 0.000 2.048 134 C CB -0.632 27.141 27.740 0.055 0.000 2.713 134 C HN 0.520 nan 8.230 nan 0.000 0.624 135 I N 2.433 123.054 120.570 0.085 0.000 2.331 135 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 135 I C -0.021 176.018 176.117 -0.131 0.000 0.998 135 I CA -0.034 61.227 61.300 -0.066 0.000 1.267 135 I CB 0.978 38.884 38.000 -0.156 0.000 1.386 135 I HN 0.336 nan 8.210 nan 0.000 0.476 136 V N 7.663 127.468 119.914 -0.182 0.000 2.530 136 V HA 0.275 4.395 4.120 -0.000 0.000 0.282 136 V C 0.166 176.099 176.094 -0.267 0.000 1.048 136 V CA -0.347 61.819 62.300 -0.223 0.000 0.997 136 V CB 1.163 32.856 31.823 -0.216 0.000 0.987 136 V HN 0.436 nan 8.190 nan 0.000 0.477 137 L N 5.032 126.049 121.223 -0.343 0.000 2.317 137 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 137 L C -0.344 176.261 176.870 -0.441 0.000 1.024 137 L CA -0.599 53.983 54.840 -0.432 0.000 0.810 137 L CB 1.585 43.216 42.059 -0.714 0.000 1.240 137 L HN 0.604 nan 8.230 nan 0.000 0.427 138 D N 3.923 124.170 120.400 -0.255 0.000 2.454 138 D HA 0.295 4.935 4.640 -0.000 0.000 0.225 138 D C -0.605 175.701 176.300 0.010 0.000 1.081 138 D CA -0.145 53.800 54.000 -0.092 0.000 0.864 138 D CB 0.996 41.809 40.800 0.022 0.000 1.040 138 D HN 0.214 nan 8.370 nan 0.000 0.517 139 F N 1.696 121.713 119.950 0.110 0.000 2.410 139 F HA 0.261 4.788 4.527 -0.000 0.000 0.348 139 F C -0.034 175.888 175.800 0.203 0.000 1.106 139 F CA -0.885 57.188 58.000 0.121 0.000 1.163 139 F CB 1.014 40.073 39.000 0.099 0.000 1.129 139 F HN 0.296 nan 8.300 nan 0.000 0.516 140 Y N 3.670 124.123 120.300 0.255 0.000 2.373 140 Y HA 0.301 4.851 4.550 -0.000 0.000 0.336 140 Y C -0.922 175.031 175.900 0.088 0.000 0.979 140 Y CA -1.341 56.844 58.100 0.142 0.000 1.080 140 Y CB 1.175 39.681 38.460 0.077 0.000 1.190 140 Y HN 0.497 nan 8.280 nan 0.000 0.446 141 N N 2.797 121.220 118.700 -0.462 0.000 2.462 141 N HA 0.110 4.849 4.740 -0.000 0.000 0.242 141 N C -0.015 175.185 175.510 -0.516 0.000 1.010 141 N CA 0.251 53.092 53.050 -0.347 0.000 0.939 141 N CB 1.064 39.418 38.487 -0.222 0.000 1.127 141 N HN 0.650 nan 8.380 nan 0.000 0.509 142 S N 0.954 116.523 115.700 -0.217 0.000 2.575 142 S HA 0.252 4.722 4.470 -0.000 0.000 0.215 142 S C 1.008 175.589 174.600 -0.032 0.000 0.966 142 S CA -0.320 57.855 58.200 -0.042 0.000 0.911 142 S CB -0.017 63.276 63.200 0.154 0.000 0.780 142 S HN 0.432 nan 8.310 nan 0.000 0.514 143 G N 1.207 109.967 108.800 -0.065 0.000 2.510 143 G HA2 0.446 4.406 3.960 -0.000 0.000 0.280 143 G HA3 0.446 4.406 3.960 -0.000 0.000 0.280 143 G C 0.440 175.317 174.900 -0.039 0.000 1.386 143 G CA -0.668 44.407 45.100 -0.042 0.000 1.047 143 G HN 0.128 nan 8.290 nan 0.000 0.527 144 K N -1.264 119.119 120.400 -0.028 0.000 2.352 144 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 144 K C 0.216 176.806 176.600 -0.018 0.000 1.038 144 K CA 0.092 56.369 56.287 -0.018 0.000 1.023 144 K CB 0.186 32.679 32.500 -0.011 0.000 0.840 144 K HN 0.168 nan 8.250 nan 0.000 0.519 145 L N 1.652 122.857 121.223 -0.029 0.000 2.346 145 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 145 L C -2.503 174.333 176.870 -0.057 0.000 1.007 145 L CA -2.226 52.595 54.840 -0.031 0.000 0.818 145 L CB 1.716 43.757 42.059 -0.030 0.000 1.284 145 L HN -0.195 nan 8.230 nan 0.000 0.424 146 P HA 0.101 nan 4.420 nan 0.000 0.266 146 P C -1.199 176.031 177.300 -0.117 0.000 1.195 146 P CA 0.193 63.184 63.100 -0.182 0.000 0.768 146 P CB 0.300 31.810 31.700 -0.316 0.000 0.838 147 L N 1.953 123.098 121.223 -0.131 0.000 2.313 147 L HA 0.617 4.956 4.340 -0.000 0.000 0.283 147 L C 0.382 177.179 176.870 -0.122 0.000 1.013 147 L CA -1.100 53.676 54.840 -0.106 0.000 0.816 147 L CB 1.759 43.741 42.059 -0.129 0.000 1.236 147 L HN 0.299 nan 8.230 nan 0.000 0.419 148 A N 5.610 128.355 122.820 -0.124 0.000 2.310 148 A HA 0.634 4.953 4.320 -0.000 0.000 0.300 148 A C -0.353 177.097 177.584 -0.223 0.000 1.269 148 A CA -0.330 51.535 52.037 -0.288 0.000 0.909 148 A CB -0.014 18.838 19.000 -0.246 0.000 1.144 148 A HN 0.669 nan 8.150 nan 0.000 0.540 149 L N 3.405 124.496 121.223 -0.219 0.000 2.295 149 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 149 L C 0.384 177.213 176.870 -0.070 0.000 1.035 149 L CA -0.327 54.446 54.840 -0.112 0.000 0.806 149 L CB 1.261 43.279 42.059 -0.068 0.000 1.214 149 L HN 0.717 nan 8.230 nan 0.000 0.426 150 R N 3.024 123.520 120.500 -0.007 0.000 2.599 150 R HA 0.454 4.794 4.340 -0.000 0.000 0.295 150 R C -2.572 173.789 176.300 0.101 0.000 0.963 150 R CA -2.024 54.093 56.100 0.029 0.000 0.883 150 R CB 1.821 32.117 30.300 -0.006 0.000 1.171 150 R HN 0.284 nan 8.270 nan 0.000 0.450 151 P HA -0.052 nan 4.420 nan 0.000 0.264 151 P C 0.635 177.981 177.300 0.076 0.000 1.183 151 P CA 1.139 64.317 63.100 0.131 0.000 0.763 151 P CB 0.607 32.383 31.700 0.128 0.000 0.807 152 G N 1.920 110.759 108.800 0.064 0.000 2.213 152 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 152 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 152 G C 0.243 175.169 174.900 0.043 0.000 0.991 152 G CA 0.241 45.369 45.100 0.046 0.000 0.629 152 G HN 0.664 nan 8.290 nan 0.000 0.517 153 M N 0.784 120.413 119.600 0.049 0.000 2.245 153 M HA 0.657 5.136 4.480 -0.000 0.000 0.330 153 M C 0.464 176.791 176.300 0.044 0.000 1.098 153 M CA -0.189 55.134 55.300 0.038 0.000 1.172 153 M CB 0.520 33.137 32.600 0.028 0.000 1.467 153 M HN 0.026 nan 8.290 nan 0.000 0.454 154 L N 2.826 124.070 121.223 0.035 0.000 2.418 154 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 154 L C 0.571 177.468 176.870 0.046 0.000 1.135 154 L CA -0.061 54.802 54.840 0.039 0.000 0.870 154 L CB 0.704 42.781 42.059 0.030 0.000 1.154 154 L HN 0.841 nan 8.230 nan 0.000 0.462 155 I N 1.235 121.845 120.570 0.066 0.000 4.471 155 I HA 0.420 4.590 4.170 -0.000 0.000 0.326 155 I C 0.689 176.865 176.117 0.100 0.000 1.300 155 I CA 0.298 61.656 61.300 0.097 0.000 1.237 155 I CB 0.840 38.941 38.000 0.168 0.000 1.195 155 I HN 0.613 nan 8.210 nan 0.000 0.427 156 G N 0.068 108.913 108.800 0.074 0.000 2.427 156 G HA2 0.708 4.667 3.960 -0.000 0.000 0.306 156 G HA3 0.708 4.667 3.960 -0.000 0.000 0.306 156 G C -1.941 172.986 174.900 0.044 0.000 1.280 156 G CA -0.057 45.084 45.100 0.068 0.000 0.837 156 G HN 0.329 nan 8.290 nan 0.000 0.482 157 A N -0.759 122.081 122.820 0.034 0.000 2.515 157 A HA 0.823 5.143 4.320 -0.000 0.000 0.298 157 A C -1.265 176.299 177.584 -0.033 0.000 1.059 157 A CA -0.494 51.550 52.037 0.011 0.000 0.698 157 A CB 1.425 20.434 19.000 0.014 0.000 1.289 157 A HN 0.873 nan 8.150 nan 0.000 0.404 158 L N 2.012 123.185 121.223 -0.082 0.000 2.329 158 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 158 L C 0.470 177.102 176.870 -0.397 0.000 1.014 158 L CA -0.505 54.175 54.840 -0.268 0.000 0.814 158 L CB 2.156 44.030 42.059 -0.309 0.000 1.257 158 L HN 0.902 nan 8.230 nan 0.000 0.424 159 S N 1.321 116.720 115.700 -0.502 0.000 2.677 159 S HA 0.823 5.293 4.470 -0.000 0.000 0.304 159 S C -0.956 173.157 174.600 -0.812 0.000 1.108 159 S CA -0.683 57.244 58.200 -0.455 0.000 0.944 159 S CB 1.865 64.994 63.200 -0.117 0.000 1.127 159 S HN 0.288 nan 8.310 nan 0.000 0.511 160 F N -0.113 119.836 119.950 -0.002 0.000 2.569 160 F HA 0.582 5.108 4.527 -0.000 0.000 0.312 160 F C -0.039 175.714 175.800 -0.078 0.000 1.109 160 F CA -0.527 57.420 58.000 -0.088 0.000 0.919 160 F CB 2.227 41.090 39.000 -0.229 0.000 1.211 160 F HN 0.756 nan 8.300 nan 0.000 0.446 161 E N 4.216 124.490 120.200 0.123 0.000 2.218 161 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 161 E C -2.784 173.838 176.600 0.036 0.000 0.879 161 E CA -2.586 53.875 56.400 0.102 0.000 0.762 161 E CB 2.098 31.955 29.700 0.262 0.000 1.166 161 E HN 0.162 nan 8.360 nan 0.000 0.415 162 P HA 0.001 nan 4.420 nan 0.000 0.266 162 P C -0.618 176.731 177.300 0.082 0.000 1.195 162 P CA 0.273 63.402 63.100 0.047 0.000 0.768 162 P CB 0.501 32.256 31.700 0.092 0.000 0.838 163 L N 1.611 122.891 121.223 0.095 0.000 2.439 163 L HA 0.170 4.510 4.340 -0.000 0.000 0.259 163 L C 1.879 178.799 176.870 0.083 0.000 1.129 163 L CA -0.174 54.718 54.840 0.086 0.000 0.803 163 L CB 0.512 42.618 42.059 0.078 0.000 1.161 163 L HN 0.422 nan 8.230 nan 0.000 0.462 164 S N -0.572 115.169 115.700 0.069 0.000 2.442 164 S HA 0.032 4.502 4.470 -0.000 0.000 0.236 164 S C 0.666 175.302 174.600 0.059 0.000 1.007 164 S CA 0.525 58.761 58.200 0.060 0.000 0.965 164 S CB -0.265 62.965 63.200 0.050 0.000 0.773 164 S HN 0.894 nan 8.310 nan 0.000 0.504 165 G N 0.664 109.501 108.800 0.062 0.000 2.606 165 G HA2 0.549 4.509 3.960 -0.000 0.000 0.300 165 G HA3 0.549 4.509 3.960 -0.000 0.000 0.300 165 G C -3.476 171.462 174.900 0.064 0.000 1.360 165 G CA -1.201 43.934 45.100 0.059 0.000 0.783 165 G HN 0.082 nan 8.290 nan 0.000 0.484 166 P HA 0.420 nan 4.420 nan 0.000 0.271 166 P C 0.116 177.446 177.300 0.050 0.000 1.216 166 P CA 0.159 63.293 63.100 0.058 0.000 0.776 166 P CB 1.145 32.872 31.700 0.045 0.000 0.881 167 A N 3.314 126.167 122.820 0.054 0.000 2.477 167 A HA 0.137 4.456 4.320 -0.000 0.000 0.246 167 A C 1.503 179.111 177.584 0.040 0.000 1.078 167 A CA -0.306 51.760 52.037 0.049 0.000 0.770 167 A CB -0.146 18.888 19.000 0.056 0.000 1.011 167 A HN 0.404 nan 8.150 nan 0.000 0.494 168 V N 2.691 122.625 119.914 0.034 0.000 2.591 168 V HA -0.024 4.096 4.120 -0.000 0.000 0.249 168 V C 1.375 177.483 176.094 0.023 0.000 1.053 168 V CA 1.537 63.852 62.300 0.025 0.000 1.068 168 V CB -0.575 31.260 31.823 0.021 0.000 0.689 168 V HN 0.782 nan 8.190 nan 0.000 0.462 169 R N 0.915 121.433 120.500 0.029 0.000 2.724 169 R HA 0.291 4.631 4.340 -0.000 0.000 0.284 169 R C -2.542 173.786 176.300 0.047 0.000 1.481 169 R CA -1.316 54.800 56.100 0.026 0.000 1.652 169 R CB 0.930 31.241 30.300 0.019 0.000 1.175 169 R HN 0.371 nan 8.270 nan 0.000 0.613 170 P HA -0.023 nan 4.420 nan 0.000 0.276 170 P C 0.201 177.575 177.300 0.124 0.000 1.261 170 P CA -0.410 62.750 63.100 0.100 0.000 0.800 170 P CB 0.855 32.608 31.700 0.089 0.000 1.066 171 Y N 1.603 121.939 120.300 0.059 0.000 2.165 171 Y HA -0.246 4.303 4.550 -0.000 0.000 0.286 171 Y C 2.246 178.170 175.900 0.039 0.000 1.155 171 Y CA 2.508 60.656 58.100 0.080 0.000 1.164 171 Y CB -0.578 37.986 38.460 0.174 0.000 0.978 171 Y HN 0.390 nan 8.280 nan 0.000 0.513 172 N N 0.167 118.930 118.700 0.104 0.000 2.520 172 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 172 N C 1.246 176.729 175.510 -0.044 0.000 1.068 172 N CA 1.188 54.241 53.050 0.005 0.000 0.911 172 N CB -0.458 38.038 38.487 0.015 0.000 0.961 172 N HN 0.401 nan 8.380 nan 0.000 0.446 173 R N -0.434 120.044 120.500 -0.038 0.000 2.397 173 R HA 0.243 4.583 4.340 -0.000 0.000 0.241 173 R C 0.067 176.322 176.300 -0.074 0.000 0.914 173 R CA -0.318 55.754 56.100 -0.047 0.000 1.071 173 R CB 0.633 30.921 30.300 -0.019 0.000 1.116 173 R HN 0.098 nan 8.270 nan 0.000 0.524 174 R N 1.471 121.899 120.500 -0.121 0.000 2.267 174 R HA -0.002 4.338 4.340 -0.000 0.000 0.319 174 R C 0.941 177.145 176.300 -0.159 0.000 1.067 174 R CA -0.063 55.956 56.100 -0.135 0.000 0.936 174 R CB 0.931 31.123 30.300 -0.179 0.000 1.006 174 R HN 0.291 nan 8.270 nan 0.000 0.452 175 E N 1.815 121.950 120.200 -0.109 0.000 2.106 175 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 175 E C 0.485 177.015 176.600 -0.116 0.000 0.984 175 E CA 1.524 57.864 56.400 -0.099 0.000 0.806 175 E CB 0.019 29.678 29.700 -0.068 0.000 0.750 175 E HN 0.600 nan 8.360 nan 0.000 0.458 176 D N 1.225 121.557 120.400 -0.114 0.000 2.325 176 D HA 0.127 4.767 4.640 -0.000 0.000 0.225 176 D C 0.057 176.263 176.300 -0.156 0.000 1.096 176 D CA 0.019 53.953 54.000 -0.110 0.000 0.844 176 D CB -0.065 40.693 40.800 -0.070 0.000 0.925 176 D HN 0.291 nan 8.370 nan 0.000 0.513 177 A N 0.727 123.390 122.820 -0.262 0.000 2.488 177 A HA 0.175 4.494 4.320 -0.000 0.000 0.249 177 A C 1.087 178.505 177.584 -0.277 0.000 1.083 177 A CA -0.314 51.466 52.037 -0.428 0.000 0.768 177 A CB 0.478 18.862 19.000 -1.027 0.000 1.017 177 A HN 0.122 nan 8.150 nan 0.000 0.496 178 K N 1.184 121.477 120.400 -0.178 0.000 2.242 178 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 178 K C -0.161 176.232 176.600 -0.346 0.000 1.050 178 K CA 1.231 57.283 56.287 -0.391 0.000 0.981 178 K CB 0.159 32.178 32.500 -0.801 0.000 0.795 178 K HN 0.828 nan 8.250 nan 0.000 0.477 179 Y N 0.872 121.393 120.300 0.369 0.000 2.660 179 Y HA 0.249 4.799 4.550 -0.000 0.000 0.254 179 Y C -0.332 175.790 175.900 0.371 0.000 1.176 179 Y CA -0.821 57.515 58.100 0.394 0.000 1.195 179 Y CB 0.405 39.138 38.460 0.455 0.000 1.190 179 Y HN -0.260 nan 8.280 nan 0.000 0.535 180 R N 1.718 122.428 120.500 0.351 0.000 2.486 180 R HA -0.105 4.234 4.340 -0.000 0.000 0.303 180 R C 0.092 176.342 176.300 -0.083 0.000 0.958 180 R CA 0.817 56.952 56.100 0.058 0.000 1.077 180 R CB -0.406 29.878 30.300 -0.028 0.000 0.921 180 R HN 0.562 nan 8.270 nan 0.000 0.406 181 N N 0.696 119.224 118.700 -0.286 0.000 2.754 181 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 181 N C -0.411 175.046 175.510 -0.089 0.000 1.093 181 N CA 0.607 53.529 53.050 -0.213 0.000 0.699 181 N CB -0.637 37.770 38.487 -0.134 0.000 1.016 181 N HN 0.695 nan 8.380 nan 0.000 0.552 182 Q N 0.537 120.314 119.800 -0.038 0.000 2.352 182 Q HA 0.090 4.430 4.340 -0.000 0.000 0.260 182 Q C 0.414 176.441 176.000 0.045 0.000 0.976 182 Q CA 0.322 56.177 55.803 0.088 0.000 0.881 182 Q CB 0.921 29.817 28.738 0.263 0.000 1.235 182 Q HN 0.479 nan 8.270 nan 0.000 0.419 183 Q N 2.017 121.836 119.800 0.032 0.000 2.459 183 Q HA 0.273 4.612 4.340 -0.000 0.000 0.260 183 Q C 0.302 176.296 176.000 -0.010 0.000 0.828 183 Q CA 0.446 56.253 55.803 0.006 0.000 0.987 183 Q CB 1.169 29.903 28.738 -0.007 0.000 1.216 183 Q HN 0.840 nan 8.270 nan 0.000 0.558 184 G N -0.059 108.733 108.800 -0.013 0.000 2.736 184 G HA2 0.545 4.505 3.960 -0.000 0.000 0.229 184 G HA3 0.545 4.505 3.960 -0.000 0.000 0.229 184 G C -0.827 174.034 174.900 -0.065 0.000 1.380 184 G CA -0.226 44.848 45.100 -0.044 0.000 1.040 184 G HN 0.197 nan 8.290 nan 0.000 0.568 185 A N 0.059 122.821 122.820 -0.096 0.000 2.981 185 A HA 0.490 4.810 4.320 -0.000 0.000 0.280 185 A C 0.146 177.689 177.584 -0.069 0.000 1.743 185 A CA -0.231 51.732 52.037 -0.123 0.000 1.430 185 A CB -0.782 18.120 19.000 -0.163 0.000 1.085 185 A HN 0.457 nan 8.150 nan 0.000 0.597 186 V N 2.366 122.260 119.914 -0.033 0.000 2.508 186 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 186 V C 1.160 177.266 176.094 0.020 0.000 1.041 186 V CA 0.154 62.470 62.300 0.027 0.000 1.016 186 V CB 0.525 32.414 31.823 0.111 0.000 0.984 186 V HN 0.908 nan 8.190 nan 0.000 0.478 187 A N 4.412 127.252 122.820 0.034 0.000 2.366 187 A HA 0.412 4.732 4.320 -0.000 0.000 0.250 187 A C 0.848 178.517 177.584 0.142 0.000 1.099 187 A CA 0.125 52.187 52.037 0.041 0.000 0.794 187 A CB 0.201 19.207 19.000 0.010 0.000 1.056 187 A HN 0.944 nan 8.150 nan 0.000 0.499 188 S N -0.779 115.011 115.700 0.149 0.000 2.558 188 S HA 0.057 4.527 4.470 -0.000 0.000 0.293 188 S C 0.696 175.425 174.600 0.216 0.000 1.292 188 S CA 0.192 58.524 58.200 0.220 0.000 1.063 188 S CB -0.084 63.221 63.200 0.175 0.000 0.831 188 S HN 0.545 nan 8.310 nan 0.000 0.499 189 R N 3.585 124.241 120.500 0.261 0.000 2.696 189 R HA 0.253 4.592 4.340 -0.000 0.000 0.355 189 R C 1.090 177.407 176.300 0.028 0.000 1.138 189 R CA -0.288 55.848 56.100 0.061 0.000 1.059 189 R CB -0.117 30.107 30.300 -0.126 0.000 1.380 189 R HN 0.654 nan 8.270 nan 0.000 0.578 190 I N 2.497 123.117 120.570 0.085 0.000 2.399 190 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 190 I C 1.742 177.875 176.117 0.027 0.000 1.146 190 I CA 1.735 63.073 61.300 0.064 0.000 1.412 190 I CB -0.009 38.038 38.000 0.078 0.000 1.076 190 I HN 0.282 nan 8.210 nan 0.000 0.432 191 D N 0.035 120.446 120.400 0.018 0.000 2.309 191 D HA -0.224 4.416 4.640 -0.000 0.000 0.212 191 D C 1.425 177.718 176.300 -0.012 0.000 0.968 191 D CA 0.929 54.930 54.000 0.001 0.000 0.882 191 D CB -0.527 40.272 40.800 -0.002 0.000 0.918 191 D HN 0.341 nan 8.370 nan 0.000 0.503 192 K N 0.394 120.777 120.400 -0.027 0.000 2.426 192 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 192 K C 0.362 176.942 176.600 -0.034 0.000 1.028 192 K CA -0.142 56.119 56.287 -0.043 0.000 1.047 192 K CB -0.036 32.415 32.500 -0.082 0.000 0.821 192 K HN 0.167 nan 8.250 nan 0.000 0.513 193 D N 0.000 120.390 120.400 -0.016 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 193 D CB 0.000 40.808 40.800 0.013 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683