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 3q3j_1_B DATA FIRST_RESID 13 DATA SEQUENCE RCKLVLVGDV QCGKTAMLQV LAKDCYPETY VPTVFENYTA CLETXXQRVE DATA SEQUENCE LSLWDTSGSP YYDNVRPLCY SDSDAVLLCF DISRPETVDS ALKKWRTEIL DATA SEQUENCE DYCPSTRVLL IGCKTDLRTD LSTLMELSHQ KQAPISYEQG CAIAKQLGAE DATA SEQUENCE IYLEGSAFTS EKSIHSIFRT ASMLCLN 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.335 176.300 0.059 0.000 0.893 13 R CA 0.000 56.130 56.100 0.049 0.000 0.921 13 R CB 0.000 30.328 30.300 0.047 0.000 0.687 14 C N 3.196 122.540 119.300 0.073 0.000 2.431 14 C HA 0.837 5.305 4.460 0.014 0.000 0.321 14 C C -0.431 174.629 174.990 0.117 0.000 1.202 14 C CA -0.797 58.272 59.018 0.085 0.000 1.398 14 C CB 1.064 28.854 27.740 0.083 0.000 2.047 14 C HN 1.051 nan 8.230 nan 0.000 0.465 15 K N 6.249 126.723 120.400 0.123 0.000 2.263 15 K HA 0.701 5.030 4.320 0.014 0.000 0.272 15 K C -1.369 175.331 176.600 0.167 0.000 1.033 15 K CA -0.387 56.003 56.287 0.171 0.000 0.884 15 K CB 0.583 33.166 32.500 0.139 0.000 1.107 15 K HN 0.806 nan 8.250 nan 0.000 0.460 16 L N 4.406 125.766 121.223 0.229 0.000 2.341 16 L HA 0.510 4.858 4.340 0.014 0.000 0.278 16 L C -0.831 176.201 176.870 0.269 0.000 1.005 16 L CA -1.347 53.626 54.840 0.221 0.000 0.818 16 L CB 2.030 44.243 42.059 0.256 0.000 1.259 16 L HN 0.318 nan 8.230 nan 0.000 0.418 17 V N 4.043 124.084 119.914 0.210 0.000 2.417 17 V HA 0.392 4.520 4.120 0.014 0.000 0.291 17 V C -0.222 175.975 176.094 0.172 0.000 1.024 17 V CA -0.545 61.880 62.300 0.208 0.000 0.861 17 V CB 1.965 33.861 31.823 0.122 0.000 0.985 17 V HN 0.410 nan 8.190 nan 0.000 0.436 18 L N 6.305 127.623 121.223 0.158 0.000 2.275 18 L HA 0.702 5.050 4.340 0.014 0.000 0.288 18 L C -0.033 176.836 176.870 -0.002 0.000 1.046 18 L CA 0.153 55.044 54.840 0.085 0.000 0.805 18 L CB 1.668 43.789 42.059 0.103 0.000 1.193 18 L HN 0.646 nan 8.230 nan 0.000 0.426 19 V N 0.282 120.129 119.914 -0.112 0.000 3.040 19 V HA 1.133 5.261 4.120 0.014 0.000 0.312 19 V C -0.133 175.541 176.094 -0.699 0.000 1.115 19 V CA -0.177 61.891 62.300 -0.388 0.000 0.998 19 V CB 1.581 33.217 31.823 -0.313 0.000 1.042 19 V HN 0.968 nan 8.190 nan 0.000 0.433 20 G N 0.986 109.032 108.800 -1.255 0.000 2.350 20 G HA2 0.325 4.293 3.960 0.014 0.000 0.304 20 G HA3 0.325 4.293 3.960 0.014 0.000 0.304 20 G C -1.658 173.095 174.900 -0.245 0.000 1.421 20 G CA -0.631 43.863 45.100 -1.011 0.000 0.934 20 G HN 0.928 nan 8.290 nan 0.000 0.632 21 D N -0.195 120.339 120.400 0.222 0.000 2.390 21 D HA 0.339 4.987 4.640 0.014 0.000 0.236 21 D C 1.538 177.963 176.300 0.208 0.000 1.189 21 D CA 0.554 54.789 54.000 0.391 0.000 0.887 21 D CB 1.183 42.185 40.800 0.336 0.000 1.198 21 D HN 1.056 nan 8.370 nan 0.000 0.444 22 V N -0.179 119.864 119.914 0.215 0.000 2.901 22 V HA -0.038 4.090 4.120 0.014 0.000 0.307 22 V C 0.682 176.756 176.094 -0.033 0.000 1.084 22 V CA -0.282 62.096 62.300 0.128 0.000 1.184 22 V CB 0.111 32.025 31.823 0.152 0.000 0.941 22 V HN 0.729 nan 8.190 nan 0.000 0.493 23 Q N 0.496 120.175 119.800 -0.202 0.000 2.439 23 Q HA -0.284 4.064 4.340 0.014 0.000 0.247 23 Q C 1.290 177.205 176.000 -0.140 0.000 0.899 23 Q CA 1.181 56.759 55.803 -0.376 0.000 1.201 23 Q CB -2.443 25.977 28.738 -0.531 0.000 1.608 23 Q HN 1.298 nan 8.270 nan 0.000 0.563 24 C N -2.541 116.735 119.300 -0.040 0.000 2.481 24 C HA 0.468 4.936 4.460 0.014 0.000 0.275 24 C C 1.633 176.613 174.990 -0.017 0.000 1.419 24 C CA 0.646 59.662 59.018 -0.004 0.000 1.773 24 C CB -0.306 27.458 27.740 0.040 0.000 1.862 24 C HN 0.985 nan 8.230 nan 0.000 0.530 25 G N 0.503 109.296 108.800 -0.011 0.000 2.151 25 G HA2 -0.148 3.820 3.960 0.014 0.000 0.140 25 G HA3 -0.148 3.820 3.960 0.014 0.000 0.140 25 G C 0.672 175.582 174.900 0.018 0.000 1.020 25 G CA 0.227 45.332 45.100 0.009 0.000 0.688 25 G HN 0.537 nan 8.290 nan 0.000 0.500 26 K N -0.137 120.273 120.400 0.018 0.000 2.001 26 K HA -0.027 4.301 4.320 0.014 0.000 0.208 26 K C 2.517 179.127 176.600 0.016 0.000 1.048 26 K CA 1.858 58.161 56.287 0.025 0.000 0.932 26 K CB -0.310 32.206 32.500 0.027 0.000 0.715 26 K HN 0.253 nan 8.250 nan 0.000 0.437 27 T N 1.247 115.815 114.554 0.024 0.000 2.788 27 T HA -0.117 4.241 4.350 0.014 0.000 0.268 27 T C 2.020 176.678 174.700 -0.069 0.000 1.044 27 T CA 1.245 63.341 62.100 -0.007 0.000 1.139 27 T CB -0.281 68.614 68.868 0.046 0.000 0.867 27 T HN 0.334 nan 8.240 nan 0.000 0.454 28 A N 1.684 124.480 122.820 -0.041 0.000 1.883 28 A HA -0.126 4.202 4.320 0.014 0.000 0.217 28 A C 2.357 179.953 177.584 0.021 0.000 1.186 28 A CA 1.654 53.668 52.037 -0.038 0.000 0.624 28 A CB -0.713 18.293 19.000 0.010 0.000 0.822 28 A HN 0.438 nan 8.150 nan 0.000 0.444 29 M N -0.782 118.834 119.600 0.026 0.000 2.086 29 M HA -0.129 4.359 4.480 0.014 0.000 0.261 29 M C 2.172 178.399 176.300 -0.122 0.000 1.067 29 M CA 1.501 56.823 55.300 0.037 0.000 1.116 29 M CB -0.552 32.124 32.600 0.127 0.000 1.348 29 M HN 0.401 nan 8.290 nan 0.000 0.407 30 L N -0.521 120.542 121.223 -0.265 0.000 2.093 30 L HA -0.213 4.135 4.340 0.014 0.000 0.208 30 L C 2.509 178.959 176.870 -0.700 0.000 1.085 30 L CA 1.215 55.686 54.840 -0.615 0.000 0.755 30 L CB -0.717 40.841 42.059 -0.836 0.000 0.904 30 L HN 0.396 nan 8.230 nan 0.000 0.435 31 Q N -0.470 119.046 119.800 -0.473 0.000 2.084 31 Q HA -0.168 4.180 4.340 0.014 0.000 0.202 31 Q C 2.383 178.306 176.000 -0.129 0.000 0.978 31 Q CA 1.431 57.077 55.803 -0.261 0.000 0.844 31 Q CB -0.126 28.541 28.738 -0.119 0.000 0.898 31 Q HN 0.363 nan 8.270 nan 0.000 0.426 32 V N 0.849 120.723 119.914 -0.067 0.000 2.307 32 V HA -0.240 3.889 4.120 0.014 0.000 0.245 32 V C 2.151 178.230 176.094 -0.024 0.000 1.045 32 V CA 1.370 63.683 62.300 0.022 0.000 1.024 32 V CB -0.511 31.374 31.823 0.103 0.000 0.651 32 V HN 0.296 nan 8.190 nan 0.000 0.449 33 L N 0.734 121.861 121.223 -0.160 0.000 1.994 33 L HA -0.106 4.242 4.340 0.014 0.000 0.208 33 L C 2.284 179.004 176.870 -0.249 0.000 1.071 33 L CA 2.708 57.361 54.840 -0.311 0.000 0.745 33 L CB -0.789 40.919 42.059 -0.584 0.000 0.892 33 L HN 0.225 nan 8.230 nan 0.000 0.431 34 A N -2.006 120.656 122.820 -0.263 0.000 1.997 34 A HA -0.007 4.322 4.320 0.014 0.000 0.212 34 A C 2.097 179.656 177.584 -0.042 0.000 1.178 34 A CA 0.967 52.915 52.037 -0.150 0.000 0.698 34 A CB -0.076 18.850 19.000 -0.122 0.000 0.842 34 A HN 0.309 nan 8.150 nan 0.000 0.458 35 K N -0.477 119.898 120.400 -0.041 0.000 2.373 35 K HA 0.203 4.532 4.320 0.014 0.000 0.200 35 K C -0.618 175.994 176.600 0.019 0.000 1.054 35 K CA 0.218 56.513 56.287 0.012 0.000 1.065 35 K CB -0.112 32.410 32.500 0.037 0.000 0.886 35 K HN 0.582 nan 8.250 nan 0.000 0.546 36 D N -0.223 120.192 120.400 0.024 0.000 2.803 36 D HA -0.167 4.481 4.640 0.014 0.000 0.233 36 D C -0.697 175.634 176.300 0.051 0.000 1.182 36 D CA 0.665 54.693 54.000 0.047 0.000 0.726 36 D CB -1.492 39.333 40.800 0.041 0.000 0.987 36 D HN 0.396 nan 8.370 nan 0.000 0.412 37 C N 2.062 121.401 119.300 0.065 0.000 2.947 37 C HA 0.441 4.909 4.460 0.014 0.000 0.401 37 C C -1.421 173.644 174.990 0.125 0.000 1.019 37 C CA -1.110 57.956 59.018 0.081 0.000 1.230 37 C CB 0.735 28.502 27.740 0.044 0.000 1.644 37 C HN 0.415 nan 8.230 nan 0.000 0.523 38 Y N 7.846 128.171 120.300 0.041 0.000 2.331 38 Y HA 0.652 5.210 4.550 0.013 0.000 0.338 38 Y C -1.899 174.039 175.900 0.062 0.000 0.992 38 Y CA -1.817 56.322 58.100 0.065 0.000 1.121 38 Y CB 1.320 39.853 38.460 0.123 0.000 1.184 38 Y HN 0.628 nan 8.280 nan 0.000 0.469 39 P HA 0.239 nan 4.420 nan 0.000 0.274 39 P C 0.113 177.044 177.300 -0.614 0.000 1.504 39 P CA 0.243 63.083 63.100 -0.434 0.000 1.011 39 P CB 1.060 32.590 31.700 -0.285 0.000 1.366 40 E N 2.576 122.609 120.200 -0.278 0.000 2.110 40 E HA -0.053 4.305 4.350 0.014 0.000 0.193 40 E C 1.314 177.867 176.600 -0.079 0.000 0.988 40 E CA 1.795 58.145 56.400 -0.083 0.000 0.804 40 E CB -1.271 28.486 29.700 0.095 0.000 0.745 40 E HN 0.683 nan 8.360 nan 0.000 0.458 41 T N -0.215 114.302 114.554 -0.061 0.000 2.771 41 T HA 0.480 4.838 4.350 0.014 0.000 0.291 41 T C -0.249 174.457 174.700 0.011 0.000 0.954 41 T CA -0.681 61.411 62.100 -0.014 0.000 1.045 41 T CB 0.043 68.900 68.868 -0.018 0.000 0.917 41 T HN 0.321 nan 8.240 nan 0.000 0.484 42 Y N 4.140 124.395 120.300 -0.075 0.000 2.587 42 Y HA 0.459 5.017 4.550 0.013 0.000 0.344 42 Y C -0.149 175.725 175.900 -0.045 0.000 1.061 42 Y CA -1.144 56.919 58.100 -0.062 0.000 1.370 42 Y CB -0.359 38.077 38.460 -0.040 0.000 1.163 42 Y HN 0.625 nan 8.280 nan 0.000 0.527 43 V N 8.716 128.395 119.914 -0.392 0.000 2.334 43 V HA 0.478 4.606 4.120 0.014 0.000 0.281 43 V C -2.414 173.320 176.094 -0.600 0.000 1.016 43 V CA -2.486 59.526 62.300 -0.480 0.000 0.832 43 V CB 0.593 32.286 31.823 -0.218 0.000 0.999 43 V HN 0.622 nan 8.190 nan 0.000 0.439 44 P HA 0.251 nan 4.420 nan 0.000 0.263 44 P C 0.252 177.491 177.300 -0.103 0.000 1.195 44 P CA 0.304 63.191 63.100 -0.354 0.000 0.762 44 P CB 0.330 31.908 31.700 -0.203 0.000 0.799 45 T N 1.980 116.545 114.554 0.019 0.000 2.899 45 T HA 0.168 4.526 4.350 0.014 0.000 0.295 45 T C 1.466 176.132 174.700 -0.057 0.000 1.033 45 T CA -0.498 61.595 62.100 -0.011 0.000 1.084 45 T CB 0.896 69.793 68.868 0.049 0.000 0.979 45 T HN 0.003 nan 8.240 nan 0.000 0.532 46 V N 1.123 120.913 119.914 -0.208 0.000 2.607 46 V HA 0.398 4.526 4.120 0.014 0.000 0.228 46 V C -0.000 176.011 176.094 -0.138 0.000 1.106 46 V CA 0.671 62.698 62.300 -0.455 0.000 1.141 46 V CB -0.311 31.172 31.823 -0.568 0.000 0.808 46 V HN 0.917 nan 8.190 nan 0.000 0.501 47 F N -0.873 118.966 119.950 -0.186 0.000 2.662 47 F HA 0.918 5.453 4.527 0.013 0.000 0.312 47 F C -0.931 174.806 175.800 -0.106 0.000 1.113 47 F CA -0.974 56.981 58.000 -0.075 0.000 0.951 47 F CB 1.915 40.919 39.000 0.008 0.000 1.344 47 F HN 0.060 nan 8.300 nan 0.000 0.462 48 E N 0.713 120.933 120.200 0.034 0.000 2.423 48 E HA 0.366 4.724 4.350 0.014 0.000 0.280 48 E C -2.219 174.155 176.600 -0.378 0.000 1.030 48 E CA -0.842 55.411 56.400 -0.245 0.000 0.812 48 E CB 2.009 31.553 29.700 -0.260 0.000 1.313 48 E HN 0.804 nan 8.360 nan 0.000 0.456 49 N N 1.821 120.124 118.700 -0.662 0.000 2.249 49 N HA 0.335 5.083 4.740 0.014 0.000 0.296 49 N C -1.517 173.574 175.510 -0.698 0.000 1.051 49 N CA -0.197 52.382 53.050 -0.786 0.000 0.815 49 N CB 0.938 38.742 38.487 -1.139 0.000 1.487 49 N HN 0.370 nan 8.380 nan 0.000 0.475 50 Y N -0.081 120.026 120.300 -0.322 0.000 2.562 50 Y HA 0.397 4.954 4.550 0.012 0.000 0.343 50 Y C 0.416 176.198 175.900 -0.197 0.000 1.025 50 Y CA -0.665 57.299 58.100 -0.226 0.000 1.082 50 Y CB 2.110 40.449 38.460 -0.203 0.000 1.264 50 Y HN 0.397 nan 8.280 nan 0.000 0.478 51 T N -0.453 114.106 114.554 0.008 0.000 2.824 51 T HA 0.924 5.282 4.350 0.014 0.000 0.282 51 T C -0.649 174.033 174.700 -0.030 0.000 0.993 51 T CA -0.737 61.349 62.100 -0.023 0.000 0.967 51 T CB 1.440 70.286 68.868 -0.036 0.000 0.960 51 T HN 0.865 nan 8.240 nan 0.000 0.441 52 A N 1.527 124.313 122.820 -0.057 0.000 2.479 52 A HA 0.907 5.235 4.320 0.014 0.000 0.296 52 A C -0.079 177.477 177.584 -0.047 0.000 1.121 52 A CA -0.894 51.092 52.037 -0.084 0.000 0.743 52 A CB 1.052 19.939 19.000 -0.188 0.000 1.323 52 A HN 1.735 nan 8.150 nan 0.000 0.415 53 C N 0.237 119.516 119.300 -0.034 0.000 2.712 53 C HA 0.971 5.440 4.460 0.014 0.000 0.308 53 C C -0.915 174.079 174.990 0.007 0.000 1.201 53 C CA -0.809 58.206 59.018 -0.005 0.000 1.554 53 C CB -0.025 27.718 27.740 0.006 0.000 2.117 53 C HN 1.756 nan 8.230 nan 0.000 0.480 54 L N -1.696 119.541 121.223 0.025 0.000 2.775 54 L HA 1.022 5.370 4.340 0.014 0.000 0.263 54 L C -0.559 176.338 176.870 0.046 0.000 1.017 54 L CA -0.665 54.203 54.840 0.048 0.000 0.891 54 L CB 0.799 42.892 42.059 0.057 0.000 1.482 54 L HN 1.071 nan 8.230 nan 0.000 0.410 55 E N -0.306 119.925 120.200 0.051 0.000 2.179 55 E HA 0.817 5.175 4.350 0.014 0.000 0.275 55 E C -0.039 176.588 176.600 0.044 0.000 0.945 55 E CA -0.108 56.317 56.400 0.041 0.000 0.792 55 E CB 0.898 30.619 29.700 0.034 0.000 1.125 55 E HN 1.322 nan 8.360 nan 0.000 0.397 60 R N 0.289 120.803 120.500 0.023 0.000 2.390 60 R HA 0.725 5.073 4.340 0.014 0.000 0.291 60 R C -0.151 176.165 176.300 0.027 0.000 1.070 60 R CA -0.064 56.050 56.100 0.025 0.000 1.014 60 R CB 0.745 31.057 30.300 0.021 0.000 1.007 60 R HN 0.197 nan 8.270 nan 0.000 0.466 61 V N 1.313 121.245 119.914 0.031 0.000 2.588 61 V HA 0.703 4.831 4.120 0.014 0.000 0.304 61 V C 0.236 176.349 176.094 0.031 0.000 1.042 61 V CA -0.715 61.605 62.300 0.034 0.000 0.877 61 V CB 1.635 33.483 31.823 0.043 0.000 0.996 61 V HN 1.111 nan 8.190 nan 0.000 0.425 62 E N 4.840 125.059 120.200 0.032 0.000 2.174 62 E HA 0.734 5.092 4.350 0.014 0.000 0.282 62 E C -0.953 175.671 176.600 0.039 0.000 0.992 62 E CA -0.482 55.934 56.400 0.028 0.000 0.803 62 E CB 1.416 31.132 29.700 0.026 0.000 1.090 62 E HN 0.700 nan 8.360 nan 0.000 0.396 63 L N 2.027 123.268 121.223 0.030 0.000 2.296 63 L HA 0.510 4.858 4.340 0.014 0.000 0.286 63 L C 0.509 177.406 176.870 0.045 0.000 1.023 63 L CA -0.896 53.973 54.840 0.048 0.000 0.812 63 L CB 2.142 44.219 42.059 0.029 0.000 1.223 63 L HN 0.528 nan 8.230 nan 0.000 0.421 64 S N 4.983 120.741 115.700 0.097 0.000 2.420 64 S HA 0.596 5.074 4.470 0.014 0.000 0.313 64 S C -0.585 174.125 174.600 0.183 0.000 1.079 64 S CA -0.610 57.657 58.200 0.111 0.000 1.104 64 S CB 0.131 63.447 63.200 0.192 0.000 0.969 64 S HN 0.438 nan 8.310 nan 0.000 0.471 65 L N 5.169 126.438 121.223 0.076 0.000 2.287 65 L HA 0.547 4.895 4.340 0.014 0.000 0.287 65 L C -1.065 175.862 176.870 0.096 0.000 1.022 65 L CA -0.710 54.210 54.840 0.134 0.000 0.814 65 L CB 1.003 43.069 42.059 0.011 0.000 1.217 65 L HN 0.644 nan 8.230 nan 0.000 0.420 66 W N 2.344 123.704 121.300 0.100 0.000 2.349 66 W HA 0.322 4.986 4.660 0.007 0.000 0.309 66 W C 0.054 176.631 176.519 0.097 0.000 1.083 66 W CA -0.189 57.208 57.345 0.087 0.000 1.224 66 W CB 1.226 30.704 29.460 0.031 0.000 1.256 66 W HN 0.311 nan 8.180 nan 0.000 0.461 67 D N 2.087 122.649 120.400 0.269 0.000 2.168 67 D HA 0.452 5.100 4.640 0.014 0.000 0.246 67 D C -0.235 176.189 176.300 0.206 0.000 1.050 67 D CA -0.042 54.085 54.000 0.212 0.000 0.857 67 D CB 1.292 42.230 40.800 0.230 0.000 1.169 67 D HN 0.301 nan 8.370 nan 0.000 0.453 68 T N -0.341 114.302 114.554 0.149 0.000 2.916 68 T HA 0.495 4.853 4.350 0.014 0.000 0.292 68 T C -0.036 174.747 174.700 0.138 0.000 1.055 68 T CA -0.921 61.261 62.100 0.138 0.000 1.009 68 T CB 1.355 70.264 68.868 0.069 0.000 1.118 68 T HN 0.148 nan 8.240 nan 0.000 0.497 69 S N -0.077 115.727 115.700 0.173 0.000 2.549 69 S HA 0.414 4.892 4.470 0.014 0.000 0.279 69 S C 1.562 176.359 174.600 0.329 0.000 1.321 69 S CA -0.092 58.262 58.200 0.256 0.000 1.054 69 S CB -0.052 63.372 63.200 0.372 0.000 0.899 69 S HN 1.063 nan 8.310 nan 0.000 0.497 70 G N 2.963 111.960 108.800 0.328 0.000 2.848 70 G HA2 0.074 4.043 3.960 0.014 0.000 0.208 70 G HA3 0.074 4.043 3.960 0.014 0.000 0.208 70 G C 0.508 175.703 174.900 0.493 0.000 1.152 70 G CA 0.022 45.393 45.100 0.452 0.000 0.789 70 G HN 0.692 nan 8.290 nan 0.000 0.531 71 S N 0.410 116.359 115.700 0.415 0.000 2.562 71 S HA 0.404 4.882 4.470 0.014 0.000 0.275 71 S C -0.955 173.817 174.600 0.285 0.000 1.281 71 S CA -1.423 56.973 58.200 0.327 0.000 1.045 71 S CB 1.705 65.091 63.200 0.310 0.000 0.962 71 S HN -0.064 nan 8.310 nan 0.000 0.503 72 P HA -0.109 nan 4.420 nan 0.000 0.219 72 P C 0.965 178.324 177.300 0.098 0.000 1.146 72 P CA 0.955 64.119 63.100 0.107 0.000 0.808 72 P CB -0.141 31.596 31.700 0.060 0.000 0.779 73 Y N -0.507 119.755 120.300 -0.064 0.000 2.181 73 Y HA -0.229 4.329 4.550 0.013 0.000 0.284 73 Y C 1.235 176.944 175.900 -0.318 0.000 1.179 73 Y CA 1.761 59.711 58.100 -0.250 0.000 1.179 73 Y CB -0.682 37.522 38.460 -0.426 0.000 0.973 73 Y HN -0.041 nan 8.280 nan 0.000 0.519 74 Y N -0.169 120.256 120.300 0.207 0.000 2.658 74 Y HA 0.133 4.692 4.550 0.015 0.000 0.276 74 Y C 1.388 177.341 175.900 0.089 0.000 1.167 74 Y CA -0.756 57.425 58.100 0.135 0.000 1.230 74 Y CB -0.354 38.237 38.460 0.218 0.000 1.144 74 Y HN 0.078 nan 8.280 nan 0.000 0.529 75 D N 0.077 120.570 120.400 0.155 0.000 2.221 75 D HA -0.174 4.474 4.640 0.014 0.000 0.204 75 D C 1.338 177.680 176.300 0.070 0.000 0.982 75 D CA 1.224 55.293 54.000 0.116 0.000 0.857 75 D CB 0.116 40.957 40.800 0.068 0.000 0.934 75 D HN 0.342 nan 8.370 nan 0.000 0.475 76 N N -0.325 118.404 118.700 0.048 0.000 2.424 76 N HA -0.051 4.697 4.740 0.014 0.000 0.178 76 N C 1.638 177.139 175.510 -0.015 0.000 1.060 76 N CA 0.114 53.170 53.050 0.009 0.000 0.901 76 N CB 0.629 39.116 38.487 -0.001 0.000 0.979 76 N HN 0.111 nan 8.380 nan 0.000 0.451 77 V N 0.511 120.444 119.914 0.032 0.000 3.085 77 V HA 0.112 4.241 4.120 0.014 0.000 0.245 77 V C 2.330 178.339 176.094 -0.141 0.000 1.114 77 V CA 0.499 62.774 62.300 -0.041 0.000 1.108 77 V CB 0.037 31.884 31.823 0.041 0.000 0.798 77 V HN 0.062 nan 8.190 nan 0.000 0.471 78 R N 0.832 121.295 120.500 -0.061 0.000 2.105 78 R HA -0.125 4.223 4.340 0.014 0.000 0.239 78 R C -0.446 175.625 176.300 -0.382 0.000 1.135 78 R CA 2.236 58.250 56.100 -0.143 0.000 0.967 78 R CB -1.239 29.083 30.300 0.037 0.000 0.861 78 R HN 0.455 nan 8.270 nan 0.000 0.442 79 P HA -0.109 nan 4.420 nan 0.000 0.222 79 P C 0.798 177.895 177.300 -0.338 0.000 1.147 79 P CA 1.082 63.935 63.100 -0.412 0.000 0.790 79 P CB -0.033 31.142 31.700 -0.876 0.000 0.780 80 L N -1.851 119.170 121.223 -0.337 0.000 2.456 80 L HA -0.129 4.220 4.340 0.014 0.000 0.224 80 L C 1.816 178.438 176.870 -0.414 0.000 1.148 80 L CA 0.844 55.501 54.840 -0.306 0.000 0.825 80 L CB -0.872 41.017 42.059 -0.283 0.000 0.937 80 L HN 0.086 nan 8.230 nan 0.000 0.450 81 C N -1.597 117.387 119.300 -0.527 0.000 2.514 81 C HA -0.040 4.429 4.460 0.014 0.000 0.271 81 C C 2.405 177.038 174.990 -0.596 0.000 1.399 81 C CA -0.298 58.312 59.018 -0.680 0.000 1.765 81 C CB -0.833 26.603 27.740 -0.507 0.000 1.893 81 C HN 0.452 nan 8.230 nan 0.000 0.531 82 Y N 0.975 121.110 120.300 -0.275 0.000 2.439 82 Y HA 0.034 4.591 4.550 0.012 0.000 0.292 82 Y C 1.895 177.686 175.900 -0.183 0.000 1.130 82 Y CA 0.613 58.609 58.100 -0.173 0.000 1.254 82 Y CB -0.786 37.636 38.460 -0.063 0.000 1.000 82 Y HN 0.133 nan 8.280 nan 0.000 0.554 83 S N 1.222 116.868 115.700 -0.090 0.000 2.626 83 S HA -0.079 4.400 4.470 0.014 0.000 0.303 83 S C 0.180 174.716 174.600 -0.106 0.000 1.256 83 S CA 0.045 58.190 58.200 -0.092 0.000 1.069 83 S CB -0.336 62.780 63.200 -0.141 0.000 0.807 83 S HN 0.533 nan 8.310 nan 0.000 0.500 84 D N 1.613 121.987 120.400 -0.044 0.000 2.911 84 D HA -0.147 4.501 4.640 0.014 0.000 0.227 84 D C 0.134 176.422 176.300 -0.020 0.000 1.164 84 D CA 1.473 55.456 54.000 -0.028 0.000 0.782 84 D CB -2.026 38.755 40.800 -0.032 0.000 1.094 84 D HN 0.638 nan 8.370 nan 0.000 0.425 85 S N -0.936 114.757 115.700 -0.012 0.000 2.565 85 S HA 0.292 4.770 4.470 0.014 0.000 0.274 85 S C 0.944 175.568 174.600 0.039 0.000 1.309 85 S CA -0.655 57.555 58.200 0.016 0.000 1.043 85 S CB 2.087 65.311 63.200 0.042 0.000 0.939 85 S HN -0.003 nan 8.310 nan 0.000 0.504 86 D N 1.423 121.855 120.400 0.054 0.000 2.249 86 D HA 0.238 4.887 4.640 0.014 0.000 0.205 86 D C 0.657 176.988 176.300 0.053 0.000 0.962 86 D CA 1.008 55.038 54.000 0.051 0.000 0.860 86 D CB 0.262 41.096 40.800 0.057 0.000 0.955 86 D HN 0.758 nan 8.370 nan 0.000 0.505 87 A N 0.146 123.007 122.820 0.069 0.000 2.604 87 A HA 0.492 4.820 4.320 0.014 0.000 0.295 87 A C -1.216 176.423 177.584 0.091 0.000 1.067 87 A CA -0.570 51.506 52.037 0.065 0.000 0.683 87 A CB 1.719 20.750 19.000 0.051 0.000 1.281 87 A HN -0.101 nan 8.150 nan 0.000 0.407 88 V N 1.672 121.638 119.914 0.086 0.000 2.398 88 V HA 0.413 4.541 4.120 0.014 0.000 0.286 88 V C -0.839 175.300 176.094 0.075 0.000 1.026 88 V CA -0.375 61.994 62.300 0.116 0.000 0.868 88 V CB 1.190 33.093 31.823 0.133 0.000 0.982 88 V HN 0.655 nan 8.190 nan 0.000 0.443 89 L N 6.044 127.309 121.223 0.069 0.000 2.270 89 L HA 0.391 4.739 4.340 0.014 0.000 0.286 89 L C -0.304 176.569 176.870 0.005 0.000 1.059 89 L CA -0.085 54.765 54.840 0.017 0.000 0.839 89 L CB 1.091 43.145 42.059 -0.007 0.000 1.221 89 L HN 0.490 nan 8.230 nan 0.000 0.431 90 L N 4.775 126.008 121.223 0.017 0.000 2.295 90 L HA 0.363 4.711 4.340 0.014 0.000 0.288 90 L C -0.373 176.518 176.870 0.034 0.000 1.079 90 L CA 0.171 55.013 54.840 0.003 0.000 0.830 90 L CB 0.190 42.294 42.059 0.076 0.000 1.200 90 L HN 0.602 nan 8.230 nan 0.000 0.438 91 C N 5.787 125.057 119.300 -0.049 0.000 2.366 91 C HA 0.775 5.243 4.460 0.014 0.000 0.345 91 C C -0.000 175.044 174.990 0.090 0.000 1.209 91 C CA -0.646 58.355 59.018 -0.028 0.000 2.050 91 C CB 0.277 27.967 27.740 -0.082 0.000 2.359 91 C HN 0.804 nan 8.230 nan 0.000 0.527 92 F N -0.028 119.932 119.950 0.017 0.000 2.662 92 F HA 0.649 5.184 4.527 0.013 0.000 0.312 92 F C -1.038 174.797 175.800 0.059 0.000 1.113 92 F CA -1.064 56.964 58.000 0.046 0.000 0.951 92 F CB 0.936 39.982 39.000 0.076 0.000 1.344 92 F HN 0.373 nan 8.300 nan 0.000 0.462 93 D N 2.208 122.712 120.400 0.173 0.000 2.373 93 D HA 0.233 4.882 4.640 0.014 0.000 0.227 93 D C 0.952 177.374 176.300 0.202 0.000 1.091 93 D CA -0.486 53.558 54.000 0.072 0.000 0.840 93 D CB 1.260 42.109 40.800 0.082 0.000 1.060 93 D HN 0.677 nan 8.370 nan 0.000 0.502 94 I N 2.086 122.711 120.570 0.091 0.000 2.567 94 I HA -0.139 4.039 4.170 0.014 0.000 0.257 94 I C 1.606 177.827 176.117 0.174 0.000 1.184 94 I CA 1.462 62.897 61.300 0.224 0.000 1.451 94 I CB -0.765 37.329 38.000 0.156 0.000 1.089 94 I HN 0.279 nan 8.210 nan 0.000 0.441 95 S N 0.297 116.067 115.700 0.117 0.000 2.562 95 S HA 0.178 4.656 4.470 0.014 0.000 0.221 95 S C 0.980 175.633 174.600 0.088 0.000 0.975 95 S CA -0.320 57.933 58.200 0.089 0.000 0.918 95 S CB -0.348 62.889 63.200 0.061 0.000 0.772 95 S HN 0.593 nan 8.310 nan 0.000 0.531 96 R N 1.024 121.593 120.500 0.116 0.000 2.487 96 R HA 0.320 4.668 4.340 0.014 0.000 0.288 96 R C -2.706 173.665 176.300 0.118 0.000 1.394 96 R CA -1.777 54.383 56.100 0.100 0.000 1.155 96 R CB 1.467 31.818 30.300 0.086 0.000 1.156 96 R HN 0.120 nan 8.270 nan 0.000 0.553 97 P HA -0.219 nan 4.420 nan 0.000 0.222 97 P C 1.047 178.367 177.300 0.033 0.000 1.147 97 P CA 0.986 64.114 63.100 0.047 0.000 0.790 97 P CB 0.317 32.030 31.700 0.022 0.000 0.780 98 E N -0.145 120.085 120.200 0.050 0.000 2.209 98 E HA -0.201 4.157 4.350 0.014 0.000 0.196 98 E C 1.410 178.059 176.600 0.081 0.000 0.993 98 E CA 2.082 58.513 56.400 0.052 0.000 0.819 98 E CB -1.720 28.012 29.700 0.052 0.000 0.745 98 E HN 0.340 nan 8.360 nan 0.000 0.477 99 T N -1.427 113.199 114.554 0.120 0.000 3.023 99 T HA 0.053 4.411 4.350 0.014 0.000 0.266 99 T C 2.064 176.854 174.700 0.151 0.000 1.093 99 T CA 0.697 62.912 62.100 0.190 0.000 1.129 99 T CB -0.170 68.849 68.868 0.251 0.000 0.899 99 T HN 0.035 nan 8.240 nan 0.000 0.491 100 V N 1.919 121.828 119.914 -0.007 0.000 2.453 100 V HA -0.067 4.061 4.120 0.014 0.000 0.247 100 V C 2.524 178.572 176.094 -0.077 0.000 1.048 100 V CA 1.964 64.137 62.300 -0.212 0.000 1.049 100 V CB -0.651 30.946 31.823 -0.376 0.000 0.672 100 V HN 0.532 nan 8.190 nan 0.000 0.457 101 D N 0.024 120.410 120.400 -0.024 0.000 2.104 101 D HA -0.173 4.476 4.640 0.014 0.000 0.194 101 D C 2.275 178.595 176.300 0.033 0.000 0.994 101 D CA 1.836 55.834 54.000 -0.004 0.000 0.830 101 D CB -0.015 40.786 40.800 0.001 0.000 0.959 101 D HN 0.370 nan 8.370 nan 0.000 0.452 102 S N -0.266 115.488 115.700 0.089 0.000 2.368 102 S HA -0.170 4.308 4.470 0.014 0.000 0.225 102 S C 2.108 176.851 174.600 0.238 0.000 1.030 102 S CA 1.011 59.283 58.200 0.120 0.000 0.999 102 S CB -0.535 62.802 63.200 0.228 0.000 0.844 102 S HN 0.476 nan 8.310 nan 0.000 0.459 103 A N 1.573 124.592 122.820 0.332 0.000 1.883 103 A HA -0.071 4.257 4.320 0.014 0.000 0.217 103 A C 2.089 179.780 177.584 0.178 0.000 1.186 103 A CA 1.382 53.618 52.037 0.331 0.000 0.624 103 A CB -0.780 18.318 19.000 0.162 0.000 0.822 103 A HN 0.474 nan 8.150 nan 0.000 0.444 104 L N -1.678 119.586 121.223 0.069 0.000 2.291 104 L HA -0.105 4.243 4.340 0.014 0.000 0.214 104 L C 2.294 179.177 176.870 0.021 0.000 1.120 104 L CA 1.231 56.086 54.840 0.025 0.000 0.799 104 L CB -0.216 41.833 42.059 -0.017 0.000 0.925 104 L HN 0.375 nan 8.230 nan 0.000 0.446 105 K N -0.547 119.862 120.400 0.016 0.000 2.758 105 K HA 0.059 4.387 4.320 0.014 0.000 0.247 105 K C 1.817 178.380 176.600 -0.062 0.000 1.155 105 K CA -0.303 55.970 56.287 -0.025 0.000 1.011 105 K CB -0.089 32.388 32.500 -0.038 0.000 1.633 105 K HN -0.163 nan 8.250 nan 0.000 0.438 106 K N 0.698 121.003 120.400 -0.159 0.000 2.020 106 K HA -0.188 4.140 4.320 0.014 0.000 0.212 106 K C 1.913 178.331 176.600 -0.304 0.000 1.050 106 K CA 1.970 58.054 56.287 -0.338 0.000 0.929 106 K CB -0.139 31.978 32.500 -0.639 0.000 0.714 106 K HN 0.261 nan 8.250 nan 0.000 0.443 107 W N 0.684 122.028 121.300 0.074 0.000 2.409 107 W HA 0.014 4.682 4.660 0.014 0.000 0.299 107 W C 2.526 179.081 176.519 0.059 0.000 1.203 107 W CA 0.370 57.772 57.345 0.094 0.000 1.298 107 W CB -0.179 29.348 29.460 0.112 0.000 1.127 107 W HN 0.123 nan 8.180 nan 0.000 0.528 108 R N 0.407 121.041 120.500 0.223 0.000 2.083 108 R HA -0.170 4.178 4.340 0.014 0.000 0.237 108 R C 1.763 178.096 176.300 0.055 0.000 1.137 108 R CA 2.321 58.489 56.100 0.114 0.000 0.951 108 R CB -0.850 29.488 30.300 0.064 0.000 0.851 108 R HN 0.086 nan 8.270 nan 0.000 0.434 109 T N 0.571 115.138 114.554 0.022 0.000 2.746 109 T HA -0.159 4.199 4.350 0.014 0.000 0.267 109 T C 1.647 176.330 174.700 -0.028 0.000 1.039 109 T CA 1.608 63.693 62.100 -0.025 0.000 1.142 109 T CB -0.197 68.640 68.868 -0.051 0.000 0.866 109 T HN 0.464 nan 8.240 nan 0.000 0.444 110 E N 0.618 120.843 120.200 0.042 0.000 2.077 110 E HA -0.098 4.260 4.350 0.014 0.000 0.193 110 E C 2.142 178.790 176.600 0.080 0.000 0.989 110 E CA 0.926 57.409 56.400 0.138 0.000 0.800 110 E CB -0.233 29.654 29.700 0.313 0.000 0.746 110 E HN 0.476 nan 8.360 nan 0.000 0.452 111 I N 0.828 121.424 120.570 0.044 0.000 2.179 111 I HA -0.302 3.876 4.170 0.014 0.000 0.242 111 I C 2.391 178.435 176.117 -0.122 0.000 1.088 111 I CA 0.973 62.203 61.300 -0.117 0.000 1.357 111 I CB -0.201 37.783 38.000 -0.026 0.000 1.051 111 I HN 0.223 nan 8.210 nan 0.000 0.409 112 L N 0.126 121.304 121.223 -0.076 0.000 2.191 112 L HA -0.228 4.120 4.340 0.014 0.000 0.212 112 L C 1.949 178.730 176.870 -0.148 0.000 1.103 112 L CA 1.074 55.860 54.840 -0.090 0.000 0.769 112 L CB -0.560 41.459 42.059 -0.065 0.000 0.908 112 L HN 0.283 nan 8.230 nan 0.000 0.438 113 D N -1.236 119.026 120.400 -0.230 0.000 2.162 113 D HA -0.125 4.523 4.640 0.014 0.000 0.203 113 D C 1.766 177.761 176.300 -0.509 0.000 0.967 113 D CA 1.400 55.143 54.000 -0.429 0.000 0.840 113 D CB 0.177 40.578 40.800 -0.665 0.000 0.972 113 D HN 0.307 nan 8.370 nan 0.000 0.482 114 Y N -0.603 119.633 120.300 -0.107 0.000 2.558 114 Y HA 0.158 4.716 4.550 0.013 0.000 0.273 114 Y C 1.258 177.064 175.900 -0.157 0.000 1.100 114 Y CA -0.261 57.775 58.100 -0.107 0.000 1.276 114 Y CB 0.491 38.915 38.460 -0.059 0.000 1.196 114 Y HN 0.005 nan 8.280 nan 0.000 0.527 115 C N -1.305 117.925 119.300 -0.117 0.000 3.421 115 C HA 0.432 4.901 4.460 0.014 0.000 0.194 115 C C -1.823 173.113 174.990 -0.091 0.000 1.418 115 C CA -1.957 56.999 59.018 -0.104 0.000 1.226 115 C CB 0.199 27.850 27.740 -0.148 0.000 1.875 115 C HN 0.099 nan 8.230 nan 0.000 0.561 116 P HA -0.041 nan 4.420 nan 0.000 0.221 116 P C 1.331 178.610 177.300 -0.035 0.000 1.150 116 P CA 1.374 64.441 63.100 -0.055 0.000 0.800 116 P CB 0.215 31.883 31.700 -0.054 0.000 0.787 117 S N -1.350 114.334 115.700 -0.027 0.000 2.575 117 S HA 0.064 4.542 4.470 0.014 0.000 0.215 117 S C 0.760 175.355 174.600 -0.008 0.000 0.966 117 S CA 0.273 58.464 58.200 -0.015 0.000 0.911 117 S CB -0.477 62.717 63.200 -0.010 0.000 0.780 117 S HN 0.210 nan 8.310 nan 0.000 0.514 118 T N 3.768 118.314 114.554 -0.013 0.000 2.832 118 T HA 0.224 4.582 4.350 0.014 0.000 0.296 118 T C 0.289 174.992 174.700 0.005 0.000 0.968 118 T CA -0.583 61.517 62.100 -0.000 0.000 1.107 118 T CB 0.604 69.472 68.868 -0.000 0.000 0.916 118 T HN 0.466 nan 8.240 nan 0.000 0.517 119 R N 1.577 122.086 120.500 0.015 0.000 2.623 119 R HA 0.388 4.736 4.340 0.014 0.000 0.271 119 R C -1.144 175.170 176.300 0.025 0.000 1.043 119 R CA -0.413 55.698 56.100 0.018 0.000 1.083 119 R CB 0.203 30.515 30.300 0.019 0.000 0.974 119 R HN 0.320 nan 8.270 nan 0.000 0.436 120 V N 5.255 125.185 119.914 0.026 0.000 2.495 120 V HA 0.351 4.479 4.120 0.014 0.000 0.298 120 V C -0.039 176.074 176.094 0.032 0.000 1.031 120 V CA -0.912 61.410 62.300 0.035 0.000 0.871 120 V CB 1.614 33.463 31.823 0.042 0.000 0.988 120 V HN 0.633 nan 8.190 nan 0.000 0.432 121 L N 5.083 126.320 121.223 0.024 0.000 2.313 121 L HA 0.547 4.895 4.340 0.014 0.000 0.283 121 L C -0.628 176.261 176.870 0.032 0.000 1.013 121 L CA -0.713 54.131 54.840 0.008 0.000 0.816 121 L CB 1.697 43.728 42.059 -0.046 0.000 1.236 121 L HN 0.449 nan 8.230 nan 0.000 0.419 122 L N 5.324 126.599 121.223 0.087 0.000 2.281 122 L HA 0.454 4.802 4.340 0.014 0.000 0.285 122 L C -0.507 176.439 176.870 0.127 0.000 1.074 122 L CA 0.188 55.146 54.840 0.197 0.000 0.817 122 L CB 0.578 42.833 42.059 0.327 0.000 1.168 122 L HN 0.321 nan 8.230 nan 0.000 0.434 123 I N 5.352 125.960 120.570 0.063 0.000 2.410 123 I HA 0.397 4.575 4.170 0.014 0.000 0.286 123 I C 0.570 176.485 176.117 -0.337 0.000 1.009 123 I CA -0.447 60.744 61.300 -0.183 0.000 1.111 123 I CB 1.107 38.990 38.000 -0.194 0.000 1.262 123 I HN 0.676 nan 8.210 nan 0.000 0.443 124 G N 5.135 113.650 108.800 -0.476 0.000 2.338 124 G HA2 0.482 4.451 3.960 0.014 0.000 0.298 124 G HA3 0.482 4.451 3.960 0.014 0.000 0.298 124 G C -0.520 174.139 174.900 -0.402 0.000 1.140 124 G CA -0.109 44.545 45.100 -0.743 0.000 0.860 124 G HN 0.671 nan 8.290 nan 0.000 0.470 125 C N 1.227 120.305 119.300 -0.371 0.000 2.454 125 C HA 0.656 5.124 4.460 0.014 0.000 0.336 125 C C 0.522 175.470 174.990 -0.071 0.000 1.189 125 C CA -0.795 58.130 59.018 -0.155 0.000 1.877 125 C CB 1.318 28.993 27.740 -0.108 0.000 2.348 125 C HN 0.963 nan 8.230 nan 0.000 0.508 126 K N -0.235 120.168 120.400 0.004 0.000 3.167 126 K HA -0.187 4.142 4.320 0.014 0.000 0.272 126 K C 0.944 177.576 176.600 0.053 0.000 1.137 126 K CA 0.766 57.083 56.287 0.050 0.000 0.800 126 K CB -2.158 30.369 32.500 0.045 0.000 1.253 126 K HN 1.040 nan 8.250 nan 0.000 0.497 127 T N -1.161 113.420 114.554 0.044 0.000 2.897 127 T HA -0.228 4.130 4.350 0.014 0.000 0.271 127 T C 1.586 176.324 174.700 0.063 0.000 1.084 127 T CA 1.645 63.781 62.100 0.060 0.000 1.123 127 T CB -0.320 68.581 68.868 0.056 0.000 0.865 127 T HN 0.519 nan 8.240 nan 0.000 0.496 128 D N 1.979 122.420 120.400 0.069 0.000 2.182 128 D HA -0.147 4.501 4.640 0.014 0.000 0.201 128 D C 1.992 178.342 176.300 0.084 0.000 0.986 128 D CA 0.827 54.873 54.000 0.076 0.000 0.847 128 D CB -0.533 40.336 40.800 0.115 0.000 0.942 128 D HN 0.432 nan 8.370 nan 0.000 0.467 129 L N 0.051 121.325 121.223 0.086 0.000 2.549 129 L HA -0.008 4.340 4.340 0.014 0.000 0.229 129 L C 2.622 179.529 176.870 0.062 0.000 1.158 129 L CA 0.314 55.198 54.840 0.073 0.000 0.842 129 L CB -0.306 41.790 42.059 0.062 0.000 0.952 129 L HN -0.070 nan 8.230 nan 0.000 0.452 130 R N -0.181 120.356 120.500 0.062 0.000 2.193 130 R HA -0.103 4.246 4.340 0.014 0.000 0.229 130 R C 1.780 178.107 176.300 0.044 0.000 1.110 130 R CA 1.692 57.825 56.100 0.056 0.000 0.988 130 R CB -0.227 30.109 30.300 0.061 0.000 0.871 130 R HN 0.440 nan 8.270 nan 0.000 0.458 131 T N -3.354 111.226 114.554 0.043 0.000 3.085 131 T HA 0.070 4.428 4.350 0.014 0.000 0.264 131 T C -0.173 174.550 174.700 0.038 0.000 1.019 131 T CA -0.504 61.616 62.100 0.034 0.000 0.910 131 T CB 0.237 69.121 68.868 0.027 0.000 1.059 131 T HN -0.094 nan 8.240 nan 0.000 0.542 132 D N 1.111 121.539 120.400 0.046 0.000 2.339 132 D HA 0.549 5.197 4.640 0.014 0.000 0.241 132 D C 1.684 178.007 176.300 0.039 0.000 1.183 132 D CA -0.042 53.987 54.000 0.049 0.000 0.859 132 D CB 0.971 41.806 40.800 0.059 0.000 1.067 132 D HN 0.145 nan 8.370 nan 0.000 0.484 133 L N 3.146 124.391 121.223 0.036 0.000 2.013 133 L HA -0.166 4.182 4.340 0.014 0.000 0.212 133 L C 2.451 179.342 176.870 0.034 0.000 1.073 133 L CA 2.497 57.355 54.840 0.030 0.000 0.753 133 L CB -1.691 40.385 42.059 0.029 0.000 0.890 133 L HN 0.616 nan 8.230 nan 0.000 0.432 134 S N -2.028 113.695 115.700 0.039 0.000 2.383 134 S HA -0.211 4.267 4.470 0.014 0.000 0.227 134 S C 2.230 176.857 174.600 0.046 0.000 1.026 134 S CA 2.008 60.234 58.200 0.044 0.000 0.981 134 S CB -0.568 62.656 63.200 0.040 0.000 0.818 134 S HN 0.766 nan 8.310 nan 0.000 0.472 135 T N 2.994 117.572 114.554 0.040 0.000 2.708 135 T HA 0.002 4.361 4.350 0.014 0.000 0.266 135 T C 1.719 176.440 174.700 0.036 0.000 1.037 135 T CA 1.552 63.675 62.100 0.039 0.000 1.146 135 T CB -0.452 68.440 68.868 0.039 0.000 0.865 135 T HN 0.329 nan 8.240 nan 0.000 0.435 136 L N 0.130 121.371 121.223 0.029 0.000 2.012 136 L HA -0.100 4.248 4.340 0.014 0.000 0.210 136 L C 2.689 179.556 176.870 -0.006 0.000 1.073 136 L CA 0.997 55.846 54.840 0.014 0.000 0.748 136 L CB -0.473 41.593 42.059 0.012 0.000 0.891 136 L HN 0.253 nan 8.230 nan 0.000 0.431 137 M N -0.775 118.828 119.600 0.005 0.000 2.319 137 M HA -0.142 4.346 4.480 0.014 0.000 0.265 137 M C 2.302 178.629 176.300 0.045 0.000 1.068 137 M CA 1.134 56.419 55.300 -0.024 0.000 1.118 137 M CB -0.774 31.849 32.600 0.038 0.000 1.395 137 M HN 0.158 nan 8.290 nan 0.000 0.435 138 E N 0.372 120.632 120.200 0.099 0.000 2.047 138 E HA -0.092 4.267 4.350 0.014 0.000 0.191 138 E C 2.214 178.866 176.600 0.087 0.000 0.987 138 E CA 0.891 57.371 56.400 0.134 0.000 0.799 138 E CB -0.434 29.318 29.700 0.086 0.000 0.752 138 E HN 0.645 nan 8.360 nan 0.000 0.449 139 L N 0.493 121.741 121.223 0.041 0.000 2.042 139 L HA -0.158 4.190 4.340 0.014 0.000 0.210 139 L C 2.801 179.670 176.870 -0.002 0.000 1.076 139 L CA 1.711 56.566 54.840 0.026 0.000 0.749 139 L CB -0.405 41.667 42.059 0.022 0.000 0.893 139 L HN 0.255 nan 8.230 nan 0.000 0.432 140 S N -1.469 114.193 115.700 -0.062 0.000 2.382 140 S HA -0.200 4.278 4.470 0.014 0.000 0.228 140 S C 1.723 176.243 174.600 -0.133 0.000 1.027 140 S CA 1.140 59.262 58.200 -0.131 0.000 0.991 140 S CB -0.425 62.639 63.200 -0.226 0.000 0.823 140 S HN 0.544 nan 8.310 nan 0.000 0.469 141 H N 0.821 119.898 119.070 0.013 0.000 2.524 141 H HA 0.129 4.693 4.556 0.014 0.000 0.282 141 H C 1.662 176.997 175.328 0.011 0.000 1.016 141 H CA 0.679 56.734 56.048 0.011 0.000 1.270 141 H CB 0.100 29.869 29.762 0.011 0.000 1.394 141 H HN 0.402 nan 8.280 nan 0.000 0.568 142 Q N 0.464 120.326 119.800 0.104 0.000 2.247 142 Q HA 0.079 4.427 4.340 0.014 0.000 0.204 142 Q C -0.235 175.788 176.000 0.039 0.000 0.872 142 Q CA -0.073 55.769 55.803 0.066 0.000 0.951 142 Q CB 0.598 29.371 28.738 0.058 0.000 1.099 142 Q HN 0.278 nan 8.270 nan 0.000 0.501 143 K N 0.593 121.009 120.400 0.027 0.000 3.096 143 K HA -0.249 4.079 4.320 0.014 0.000 0.266 143 K C -0.404 176.202 176.600 0.010 0.000 1.043 143 K CA 0.642 56.937 56.287 0.013 0.000 0.758 143 K CB -1.503 31.006 32.500 0.015 0.000 1.260 143 K HN 0.355 nan 8.250 nan 0.000 0.481 144 Q N -1.042 118.765 119.800 0.010 0.000 2.892 144 Q HA 0.872 5.220 4.340 0.014 0.000 0.307 144 Q C -1.039 174.966 176.000 0.010 0.000 1.039 144 Q CA -0.730 55.081 55.803 0.013 0.000 0.792 144 Q CB 2.514 31.266 28.738 0.023 0.000 1.504 144 Q HN 0.292 nan 8.270 nan 0.000 0.487 145 A N 0.302 123.133 122.820 0.018 0.000 2.601 145 A HA 0.696 5.024 4.320 0.014 0.000 0.291 145 A C -2.843 174.765 177.584 0.039 0.000 1.075 145 A CA -1.170 50.880 52.037 0.021 0.000 0.671 145 A CB 0.986 19.995 19.000 0.015 0.000 1.277 145 A HN 0.380 nan 8.150 nan 0.000 0.417 146 P HA 0.339 nan 4.420 nan 0.000 0.271 146 P C -0.350 177.001 177.300 0.084 0.000 1.216 146 P CA -0.224 62.921 63.100 0.075 0.000 0.776 146 P CB 0.229 31.973 31.700 0.074 0.000 0.881 147 I N 1.655 122.300 120.570 0.125 0.000 2.598 147 I HA -0.009 4.169 4.170 0.014 0.000 0.284 147 I C 1.304 177.504 176.117 0.138 0.000 1.140 147 I CA 0.480 61.859 61.300 0.131 0.000 1.420 147 I CB -0.528 37.628 38.000 0.261 0.000 1.387 147 I HN 0.423 nan 8.210 nan 0.000 0.553 148 S N 6.235 121.986 115.700 0.085 0.000 2.652 148 S HA 0.173 4.651 4.470 0.014 0.000 0.270 148 S C 1.031 175.705 174.600 0.125 0.000 1.243 148 S CA -0.429 57.837 58.200 0.110 0.000 0.999 148 S CB 1.003 64.248 63.200 0.076 0.000 0.973 148 S HN 0.577 nan 8.310 nan 0.000 0.544 149 Y N 1.204 121.560 120.300 0.092 0.000 2.128 149 Y HA -0.141 4.417 4.550 0.013 0.000 0.284 149 Y C 2.367 178.271 175.900 0.007 0.000 1.154 149 Y CA 2.337 60.523 58.100 0.143 0.000 1.149 149 Y CB -0.363 38.197 38.460 0.166 0.000 0.976 149 Y HN 0.784 nan 8.280 nan 0.000 0.505 150 E N -0.000 120.228 120.200 0.047 0.000 2.110 150 E HA -0.299 4.059 4.350 0.014 0.000 0.193 150 E C 2.116 178.607 176.600 -0.182 0.000 0.988 150 E CA 1.522 57.888 56.400 -0.057 0.000 0.804 150 E CB -0.300 29.424 29.700 0.041 0.000 0.745 150 E HN 0.679 nan 8.360 nan 0.000 0.458 151 Q N 0.181 119.881 119.800 -0.168 0.000 2.123 151 Q HA -0.083 4.265 4.340 0.014 0.000 0.199 151 Q C 2.189 177.969 176.000 -0.368 0.000 0.966 151 Q CA 1.345 57.029 55.803 -0.200 0.000 0.845 151 Q CB -0.187 28.475 28.738 -0.126 0.000 0.907 151 Q HN 0.265 nan 8.270 nan 0.000 0.439 152 G N 0.278 108.708 108.800 -0.616 0.000 2.440 152 G HA2 -0.291 3.677 3.960 0.014 0.000 0.218 152 G HA3 -0.291 3.677 3.960 0.014 0.000 0.218 152 G C 1.460 175.729 174.900 -1.053 0.000 1.154 152 G CA 1.042 45.372 45.100 -1.283 0.000 0.767 152 G HN 0.475 nan 8.290 nan 0.000 0.552 153 C N 0.882 119.710 119.300 -0.786 0.000 2.425 153 C HA 0.178 4.647 4.460 0.014 0.000 0.277 153 C C 3.531 178.391 174.990 -0.216 0.000 1.280 153 C CA 0.810 59.614 59.018 -0.356 0.000 1.744 153 C CB -0.974 26.590 27.740 -0.293 0.000 1.989 153 C HN 0.571 nan 8.230 nan 0.000 0.491 154 A N 0.419 123.104 122.820 -0.224 0.000 1.898 154 A HA -0.060 4.268 4.320 0.014 0.000 0.216 154 A C 1.991 179.492 177.584 -0.138 0.000 1.181 154 A CA 1.399 53.349 52.037 -0.145 0.000 0.620 154 A CB -0.544 18.379 19.000 -0.128 0.000 0.819 154 A HN 0.577 nan 8.150 nan 0.000 0.442 155 I N -0.068 120.387 120.570 -0.192 0.000 2.226 155 I HA -0.279 3.899 4.170 0.014 0.000 0.245 155 I C 2.953 179.012 176.117 -0.096 0.000 1.100 155 I CA 1.026 62.227 61.300 -0.165 0.000 1.374 155 I CB -0.304 37.544 38.000 -0.254 0.000 1.057 155 I HN 0.346 nan 8.210 nan 0.000 0.413 156 A N 1.108 123.880 122.820 -0.079 0.000 1.908 156 A HA -0.288 4.041 4.320 0.014 0.000 0.218 156 A C 2.629 180.208 177.584 -0.007 0.000 1.181 156 A CA 2.726 54.766 52.037 0.005 0.000 0.627 156 A CB -0.985 18.055 19.000 0.067 0.000 0.818 156 A HN 0.377 nan 8.150 nan 0.000 0.445 157 K N -1.637 118.745 120.400 -0.031 0.000 2.009 157 K HA -0.121 4.207 4.320 0.014 0.000 0.210 157 K C 2.502 179.088 176.600 -0.023 0.000 1.049 157 K CA 2.634 58.907 56.287 -0.023 0.000 0.929 157 K CB -1.763 30.718 32.500 -0.032 0.000 0.714 157 K HN 0.890 nan 8.250 nan 0.000 0.440 158 Q N 0.602 120.380 119.800 -0.036 0.000 2.096 158 Q HA 0.030 4.378 4.340 0.014 0.000 0.204 158 Q C 2.409 178.397 176.000 -0.021 0.000 0.982 158 Q CA 1.825 57.608 55.803 -0.033 0.000 0.850 158 Q CB -0.750 27.960 28.738 -0.047 0.000 0.901 158 Q HN 0.651 nan 8.270 nan 0.000 0.422 159 L N -1.432 119.782 121.223 -0.015 0.000 2.217 159 L HA 0.153 4.501 4.340 0.014 0.000 0.211 159 L C 1.939 178.813 176.870 0.006 0.000 1.107 159 L CA 0.772 55.613 54.840 0.002 0.000 0.783 159 L CB -0.020 42.050 42.059 0.018 0.000 0.919 159 L HN 0.727 nan 8.230 nan 0.000 0.442 160 G N -0.359 108.444 108.800 0.005 0.000 2.132 160 G HA2 -0.237 3.731 3.960 0.014 0.000 0.234 160 G HA3 -0.237 3.731 3.960 0.014 0.000 0.234 160 G C 0.329 175.240 174.900 0.017 0.000 0.989 160 G CA -0.016 45.088 45.100 0.008 0.000 0.676 160 G HN 0.530 nan 8.290 nan 0.000 0.522 161 A N -0.250 122.586 122.820 0.027 0.000 2.445 161 A HA 0.601 4.929 4.320 0.014 0.000 0.242 161 A C 1.239 178.843 177.584 0.034 0.000 1.075 161 A CA 1.036 53.097 52.037 0.039 0.000 0.777 161 A CB 0.398 19.437 19.000 0.064 0.000 1.013 161 A HN 0.802 nan 8.150 nan 0.000 0.493 162 E N 0.459 120.677 120.200 0.031 0.000 2.208 162 E HA 0.101 4.460 4.350 0.014 0.000 0.193 162 E C 0.559 177.177 176.600 0.031 0.000 0.988 162 E CA 1.163 57.578 56.400 0.025 0.000 0.828 162 E CB -0.044 29.668 29.700 0.019 0.000 0.763 162 E HN 0.594 nan 8.360 nan 0.000 0.478 163 I N -1.421 119.174 120.570 0.041 0.000 2.984 163 I HA 0.379 4.557 4.170 0.014 0.000 0.303 163 I C -1.916 174.259 176.117 0.097 0.000 1.381 163 I CA -1.335 59.996 61.300 0.053 0.000 0.988 163 I CB 2.078 40.090 38.000 0.020 0.000 1.307 163 I HN 0.147 nan 8.210 nan 0.000 0.460 164 Y N 6.658 126.944 120.300 -0.024 0.000 2.331 164 Y HA 0.764 5.323 4.550 0.014 0.000 0.338 164 Y C -1.642 174.256 175.900 -0.003 0.000 0.992 164 Y CA -0.464 57.617 58.100 -0.031 0.000 1.121 164 Y CB 1.068 39.468 38.460 -0.101 0.000 1.184 164 Y HN 0.359 nan 8.280 nan 0.000 0.469 165 L N 6.007 126.796 121.223 -0.723 0.000 2.371 165 L HA 0.638 4.987 4.340 0.014 0.000 0.262 165 L C -1.115 175.285 176.870 -0.783 0.000 1.006 165 L CA -0.959 53.539 54.840 -0.571 0.000 0.818 165 L CB 2.569 44.446 42.059 -0.304 0.000 1.354 165 L HN 0.719 nan 8.230 nan 0.000 0.415 166 E N 0.410 120.350 120.200 -0.433 0.000 2.429 166 E HA 0.889 5.248 4.350 0.014 0.000 0.276 166 E C -0.915 175.611 176.600 -0.124 0.000 0.953 166 E CA -0.988 55.242 56.400 -0.283 0.000 0.787 166 E CB 2.804 32.432 29.700 -0.121 0.000 1.307 166 E HN 0.652 nan 8.360 nan 0.000 0.458 167 G N -0.152 108.598 108.800 -0.085 0.000 2.554 167 G HA2 0.458 4.427 3.960 0.014 0.000 0.306 167 G HA3 0.458 4.427 3.960 0.014 0.000 0.306 167 G C -1.567 173.332 174.900 -0.002 0.000 1.320 167 G CA -0.349 44.733 45.100 -0.031 0.000 0.800 167 G HN 0.499 nan 8.290 nan 0.000 0.481 168 S N -0.807 114.905 115.700 0.019 0.000 2.652 168 S HA 0.550 5.028 4.470 0.014 0.000 0.252 168 S C 1.134 175.769 174.600 0.058 0.000 1.219 168 S CA 0.721 58.948 58.200 0.045 0.000 1.151 168 S CB 0.719 63.937 63.200 0.031 0.000 1.080 168 S HN 1.709 nan 8.310 nan 0.000 0.481 169 A N 4.224 127.114 122.820 0.117 0.000 1.948 169 A HA -0.022 4.306 4.320 0.014 0.000 0.220 169 A C 1.606 179.236 177.584 0.078 0.000 1.177 169 A CA 1.564 53.705 52.037 0.174 0.000 0.636 169 A CB -0.712 18.465 19.000 0.295 0.000 0.815 169 A HN 0.895 nan 8.150 nan 0.000 0.449 170 F N 1.568 121.375 119.950 -0.239 0.000 2.163 170 F HA -0.080 4.455 4.527 0.013 0.000 0.297 170 F C 2.376 177.921 175.800 -0.425 0.000 1.094 170 F CA 2.202 59.764 58.000 -0.730 0.000 1.290 170 F CB -0.419 38.298 39.000 -0.472 0.000 1.017 170 F HN 0.315 nan 8.300 nan 0.000 0.483 171 T N -4.157 110.198 114.554 -0.331 0.000 2.985 171 T HA 0.259 4.618 4.350 0.014 0.000 0.254 171 T C 0.593 175.166 174.700 -0.213 0.000 1.021 171 T CA 0.409 62.274 62.100 -0.391 0.000 0.957 171 T CB -0.200 68.495 68.868 -0.289 0.000 1.047 171 T HN 0.096 nan 8.240 nan 0.000 0.511 172 S N 0.440 116.067 115.700 -0.122 0.000 2.620 172 S HA 0.534 5.012 4.470 0.014 0.000 0.244 172 S C 0.937 175.525 174.600 -0.019 0.000 1.192 172 S CA 0.346 58.503 58.200 -0.070 0.000 1.148 172 S CB 0.735 63.906 63.200 -0.048 0.000 1.106 172 S HN 0.454 nan 8.310 nan 0.000 0.474 173 E N 2.592 122.779 120.200 -0.022 0.000 2.077 173 E HA -0.130 4.229 4.350 0.014 0.000 0.193 173 E C 1.907 178.556 176.600 0.081 0.000 0.989 173 E CA 1.794 58.219 56.400 0.041 0.000 0.800 173 E CB -0.721 28.983 29.700 0.006 0.000 0.746 173 E HN 0.583 nan 8.360 nan 0.000 0.452 174 K N 0.521 120.916 120.400 -0.007 0.000 2.147 174 K HA -0.130 4.198 4.320 0.014 0.000 0.205 174 K C 2.809 179.451 176.600 0.071 0.000 1.049 174 K CA 1.400 57.686 56.287 -0.002 0.000 0.936 174 K CB -0.691 31.777 32.500 -0.053 0.000 0.722 174 K HN 0.802 nan 8.250 nan 0.000 0.446 175 S N 0.807 116.534 115.700 0.045 0.000 2.399 175 S HA -0.127 4.351 4.470 0.014 0.000 0.231 175 S C 1.891 176.537 174.600 0.077 0.000 1.022 175 S CA 1.392 59.615 58.200 0.038 0.000 0.983 175 S CB -0.377 62.828 63.200 0.009 0.000 0.803 175 S HN 0.297 nan 8.310 nan 0.000 0.480 176 I N 1.986 122.637 120.570 0.135 0.000 2.333 176 I HA -0.050 4.128 4.170 0.014 0.000 0.246 176 I C 2.634 178.915 176.117 0.273 0.000 1.106 176 I CA 1.150 62.570 61.300 0.199 0.000 1.411 176 I CB -1.942 36.171 38.000 0.189 0.000 1.082 176 I HN 0.433 nan 8.210 nan 0.000 0.420 177 H N 0.085 119.228 119.070 0.122 0.000 2.319 177 H HA -0.163 4.402 4.556 0.014 0.000 0.299 177 H C 2.475 177.872 175.328 0.115 0.000 1.092 177 H CA 2.055 58.172 56.048 0.116 0.000 1.302 177 H CB 0.120 29.911 29.762 0.050 0.000 1.373 177 H HN 0.238 nan 8.280 nan 0.000 0.497 178 S N 0.264 116.073 115.700 0.180 0.000 2.399 178 S HA -0.094 4.385 4.470 0.014 0.000 0.231 178 S C 2.283 176.895 174.600 0.019 0.000 1.022 178 S CA 0.628 58.878 58.200 0.083 0.000 0.983 178 S CB -0.280 62.946 63.200 0.043 0.000 0.803 178 S HN 0.259 nan 8.310 nan 0.000 0.480 179 I N 0.041 120.599 120.570 -0.021 0.000 2.226 179 I HA -0.162 4.017 4.170 0.014 0.000 0.245 179 I C 1.745 177.678 176.117 -0.307 0.000 1.100 179 I CA 1.445 62.616 61.300 -0.214 0.000 1.374 179 I CB -0.327 37.462 38.000 -0.351 0.000 1.057 179 I HN 0.314 nan 8.210 nan 0.000 0.413 180 F N 0.140 120.064 119.950 -0.043 0.000 2.335 180 F HA -0.014 4.520 4.527 0.012 0.000 0.296 180 F C 2.615 178.400 175.800 -0.026 0.000 1.091 180 F CA 0.773 58.745 58.000 -0.047 0.000 1.399 180 F CB -0.417 38.530 39.000 -0.089 0.000 1.067 180 F HN -0.126 nan 8.300 nan 0.000 0.520 181 R N 0.139 120.717 120.500 0.130 0.000 2.083 181 R HA -0.154 4.195 4.340 0.014 0.000 0.237 181 R C 1.944 178.268 176.300 0.039 0.000 1.137 181 R CA 2.123 58.272 56.100 0.082 0.000 0.951 181 R CB -0.572 29.776 30.300 0.080 0.000 0.851 181 R HN 0.157 nan 8.270 nan 0.000 0.434 182 T N 0.515 115.071 114.554 0.003 0.000 2.777 182 T HA -0.064 4.294 4.350 0.014 0.000 0.266 182 T C 1.794 176.477 174.700 -0.028 0.000 1.040 182 T CA 1.217 63.306 62.100 -0.018 0.000 1.141 182 T CB -0.258 68.585 68.868 -0.041 0.000 0.868 182 T HN 0.455 nan 8.240 nan 0.000 0.444 183 A N 1.574 124.355 122.820 -0.065 0.000 1.883 183 A HA -0.119 4.210 4.320 0.014 0.000 0.217 183 A C 2.600 180.193 177.584 0.015 0.000 1.186 183 A CA 2.053 54.057 52.037 -0.056 0.000 0.624 183 A CB -0.921 17.998 19.000 -0.135 0.000 0.822 183 A HN 0.457 nan 8.150 nan 0.000 0.444 184 S N -1.103 114.627 115.700 0.049 0.000 2.368 184 S HA -0.194 4.285 4.470 0.014 0.000 0.225 184 S C 2.436 177.061 174.600 0.041 0.000 1.030 184 S CA 2.344 60.581 58.200 0.062 0.000 0.999 184 S CB -0.668 62.577 63.200 0.075 0.000 0.844 184 S HN 0.829 nan 8.310 nan 0.000 0.459 185 M N 1.228 120.847 119.600 0.031 0.000 2.117 185 M HA 0.204 4.692 4.480 0.014 0.000 0.262 185 M C 2.320 178.632 176.300 0.020 0.000 1.065 185 M CA 1.532 56.847 55.300 0.025 0.000 1.114 185 M CB -1.872 30.740 32.600 0.021 0.000 1.361 185 M HN 0.356 nan 8.290 nan 0.000 0.408 186 L N -0.239 120.993 121.223 0.015 0.000 2.131 186 L HA -0.243 4.105 4.340 0.014 0.000 0.210 186 L C 2.726 179.608 176.870 0.019 0.000 1.092 186 L CA 1.287 56.135 54.840 0.014 0.000 0.759 186 L CB -0.722 41.340 42.059 0.006 0.000 0.903 186 L HN 0.699 nan 8.230 nan 0.000 0.435 187 C N -0.672 118.643 119.300 0.026 0.000 2.464 187 C HA 0.002 4.470 4.460 0.014 0.000 0.278 187 C C 2.810 177.818 174.990 0.030 0.000 1.375 187 C CA 0.786 59.823 59.018 0.031 0.000 1.761 187 C CB -0.890 26.876 27.740 0.043 0.000 1.944 187 C HN 0.549 nan 8.230 nan 0.000 0.509 188 L N -0.071 121.169 121.223 0.029 0.000 2.554 188 L HA 0.347 4.695 4.340 0.014 0.000 0.226 188 L C 0.873 177.756 176.870 0.022 0.000 1.137 188 L CA 1.590 56.446 54.840 0.026 0.000 0.863 188 L CB -2.308 39.767 42.059 0.027 0.000 0.985 188 L HN 0.679 nan 8.230 nan 0.000 0.451 189 N N 0.000 118.712 118.700 0.020 0.000 1.763 189 N HA 0.000 4.748 4.740 0.014 0.000 0.220 189 N CA 0.000 53.060 53.050 0.017 0.000 0.885 189 N CB 0.000 38.497 38.487 0.016 0.000 1.341 189 N HN 0.000 nan 8.380 nan 0.000 0.667