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 1rlk_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKMVIAVRK DLDMGKGKIA AQVAHAAVTC AIRSMKINRD VFNEWYDEGQ DATA SEQUENCE RKIVVKVNDL DEIMEIKRMA DSMGIVNEIV QDRGYTQVEP GTITCIGLGP DATA SEQUENCE DEEEKLDKIT GKYKLL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.142 176.094 0.080 0.000 1.182 2 V CA 0.000 62.333 62.300 0.055 0.000 1.235 2 V CB 0.000 31.845 31.823 0.037 0.000 1.184 3 K N 2.726 123.198 120.400 0.120 0.000 2.276 3 K HA 0.562 4.882 4.320 0.000 0.000 0.283 3 K C -0.397 176.372 176.600 0.281 0.000 1.044 3 K CA 0.032 56.420 56.287 0.168 0.000 0.944 3 K CB 1.070 33.697 32.500 0.211 0.000 1.012 3 K HN 0.272 nan 8.250 nan 0.000 0.472 4 K N 2.018 122.527 120.400 0.182 0.000 2.443 4 K HA 0.426 4.746 4.320 0.000 0.000 0.251 4 K C -0.349 176.261 176.600 0.016 0.000 0.972 4 K CA -0.868 55.555 56.287 0.227 0.000 0.833 4 K CB 2.612 35.198 32.500 0.144 0.000 1.317 4 K HN 0.519 nan 8.250 nan 0.000 0.441 5 M N 1.531 121.192 119.600 0.101 0.000 2.404 5 M HA 0.376 4.856 4.480 0.000 0.000 0.338 5 M C -1.340 174.986 176.300 0.043 0.000 1.150 5 M CA -0.764 54.498 55.300 -0.063 0.000 1.016 5 M CB 1.549 34.087 32.600 -0.103 0.000 1.672 5 M HN 0.292 nan 8.290 nan 0.000 0.448 6 V N 5.277 125.191 119.914 0.000 0.000 2.555 6 V HA 0.561 4.681 4.120 0.000 0.000 0.302 6 V C -0.792 175.306 176.094 0.006 0.000 1.038 6 V CA -0.659 61.655 62.300 0.022 0.000 0.887 6 V CB 1.870 33.705 31.823 0.020 0.000 0.991 6 V HN 0.782 nan 8.190 nan 0.000 0.434 7 I N 3.328 123.907 120.570 0.015 0.000 2.436 7 I HA 0.729 4.899 4.170 0.000 0.000 0.289 7 I C 0.205 176.307 176.117 -0.026 0.000 1.010 7 I CA -0.368 60.928 61.300 -0.006 0.000 1.098 7 I CB 1.944 39.952 38.000 0.013 0.000 1.266 7 I HN 0.677 nan 8.210 nan 0.000 0.434 8 A N 6.217 128.998 122.820 -0.064 0.000 2.288 8 A HA 0.835 5.155 4.320 0.000 0.000 0.320 8 A C -0.646 176.874 177.584 -0.107 0.000 1.217 8 A CA -0.554 51.414 52.037 -0.116 0.000 0.840 8 A CB 0.804 19.676 19.000 -0.213 0.000 1.179 8 A HN 0.461 nan 8.150 nan 0.000 0.504 9 V N 3.681 123.541 119.914 -0.090 0.000 2.459 9 V HA 0.354 4.474 4.120 0.000 0.000 0.295 9 V C 0.437 176.490 176.094 -0.069 0.000 1.029 9 V CA -0.741 61.522 62.300 -0.062 0.000 0.874 9 V CB 1.541 33.345 31.823 -0.031 0.000 0.985 9 V HN 0.972 nan 8.190 nan 0.000 0.438 10 R N 2.952 123.417 120.500 -0.058 0.000 2.489 10 R HA 0.135 4.475 4.340 0.000 0.000 0.287 10 R C 1.040 177.325 176.300 -0.025 0.000 1.053 10 R CA -0.140 55.932 56.100 -0.045 0.000 1.036 10 R CB 0.657 30.936 30.300 -0.035 0.000 0.966 10 R HN 0.834 nan 8.270 nan 0.000 0.432 11 K N 1.036 121.426 120.400 -0.017 0.000 2.352 11 K HA -0.022 4.298 4.320 0.000 0.000 0.194 11 K C 0.417 177.019 176.600 0.003 0.000 1.038 11 K CA 0.475 56.760 56.287 -0.003 0.000 1.023 11 K CB 0.399 32.901 32.500 0.004 0.000 0.840 11 K HN 0.493 nan 8.250 nan 0.000 0.519 12 D N 1.327 121.728 120.400 0.002 0.000 2.349 12 D HA -0.072 4.568 4.640 0.000 0.000 0.224 12 D C 1.298 177.604 176.300 0.009 0.000 1.029 12 D CA 0.215 54.219 54.000 0.007 0.000 0.879 12 D CB 0.010 40.814 40.800 0.007 0.000 0.906 12 D HN 0.312 nan 8.370 nan 0.000 0.528 13 L N -0.366 120.861 121.223 0.007 0.000 2.607 13 L HA 0.115 4.455 4.340 0.000 0.000 0.228 13 L C 0.226 177.105 176.870 0.015 0.000 1.123 13 L CA 0.122 54.969 54.840 0.012 0.000 0.890 13 L CB -0.297 41.765 42.059 0.006 0.000 1.103 13 L HN -0.058 nan 8.230 nan 0.000 0.468 14 D N 0.417 120.824 120.400 0.013 0.000 2.835 14 D HA -0.218 4.422 4.640 0.000 0.000 0.230 14 D C 0.184 176.491 176.300 0.012 0.000 1.130 14 D CA 0.569 54.577 54.000 0.014 0.000 0.738 14 D CB -0.709 40.102 40.800 0.019 0.000 1.090 14 D HN 0.163 nan 8.370 nan 0.000 0.433 15 M N 0.630 120.235 119.600 0.008 0.000 2.200 15 M HA 0.389 4.869 4.480 0.000 0.000 0.355 15 M C 1.521 177.825 176.300 0.007 0.000 1.283 15 M CA 0.314 55.618 55.300 0.006 0.000 1.124 15 M CB 1.170 33.772 32.600 0.003 0.000 1.625 15 M HN 0.249 nan 8.290 nan 0.000 0.463 16 G N 1.954 110.758 108.800 0.007 0.000 2.634 16 G HA2 0.110 4.070 3.960 0.000 0.000 0.255 16 G HA3 0.110 4.070 3.960 0.000 0.000 0.255 16 G C 0.555 175.460 174.900 0.007 0.000 1.205 16 G CA -0.461 44.643 45.100 0.007 0.000 0.884 16 G HN 0.848 nan 8.290 nan 0.000 0.549 17 K N -0.042 120.363 120.400 0.008 0.000 2.074 17 K HA -0.119 4.201 4.320 0.000 0.000 0.209 17 K C 2.639 179.245 176.600 0.009 0.000 1.048 17 K CA 1.625 57.917 56.287 0.009 0.000 0.926 17 K CB -0.378 32.127 32.500 0.008 0.000 0.713 17 K HN 0.526 nan 8.250 nan 0.000 0.444 18 G N 1.025 109.830 108.800 0.008 0.000 2.402 18 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 18 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 18 G C 1.414 176.320 174.900 0.009 0.000 1.162 18 G CA 0.918 46.023 45.100 0.008 0.000 0.777 18 G HN 0.246 nan 8.290 nan 0.000 0.539 19 K N 0.132 120.536 120.400 0.007 0.000 2.057 19 K HA 0.023 4.343 4.320 0.000 0.000 0.207 19 K C 2.422 179.029 176.600 0.013 0.000 1.049 19 K CA 0.993 57.284 56.287 0.007 0.000 0.931 19 K CB -0.295 32.206 32.500 0.001 0.000 0.714 19 K HN 0.356 nan 8.250 nan 0.000 0.440 20 I N 0.895 121.472 120.570 0.012 0.000 2.163 20 I HA -0.298 3.872 4.170 0.000 0.000 0.243 20 I C 2.463 178.593 176.117 0.021 0.000 1.085 20 I CA 1.298 62.606 61.300 0.014 0.000 1.347 20 I CB -0.432 37.575 38.000 0.010 0.000 1.044 20 I HN 0.307 nan 8.210 nan 0.000 0.408 21 A N 0.717 123.550 122.820 0.021 0.000 1.883 21 A HA -0.227 4.093 4.320 0.000 0.000 0.217 21 A C 2.534 180.140 177.584 0.036 0.000 1.186 21 A CA 2.098 54.152 52.037 0.027 0.000 0.624 21 A CB -0.939 18.075 19.000 0.022 0.000 0.822 21 A HN 0.457 nan 8.150 nan 0.000 0.444 22 A N -1.264 121.575 122.820 0.031 0.000 1.902 22 A HA -0.171 4.149 4.320 0.000 0.000 0.217 22 A C 2.131 179.756 177.584 0.068 0.000 1.181 22 A CA 1.673 53.732 52.037 0.037 0.000 0.623 22 A CB -0.428 18.584 19.000 0.020 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 Q N -0.308 119.530 119.800 0.063 0.000 2.079 23 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 23 Q C 2.340 178.385 176.000 0.076 0.000 0.974 23 Q CA 1.493 57.345 55.803 0.082 0.000 0.840 23 Q CB -0.887 27.874 28.738 0.039 0.000 0.898 23 Q HN 0.474 nan 8.270 nan 0.000 0.430 24 V N 1.574 121.520 119.914 0.054 0.000 2.343 24 V HA -0.260 3.860 4.120 0.000 0.000 0.247 24 V C 2.416 178.560 176.094 0.084 0.000 1.051 24 V CA 1.806 64.138 62.300 0.053 0.000 1.036 24 V CB -1.113 30.738 31.823 0.045 0.000 0.654 24 V HN 0.330 nan 8.190 nan 0.000 0.451 25 A N -1.121 121.754 122.820 0.093 0.000 1.933 25 A HA -0.301 4.019 4.320 0.000 0.000 0.218 25 A C 2.131 179.806 177.584 0.151 0.000 1.175 25 A CA 2.155 54.257 52.037 0.108 0.000 0.628 25 A CB -0.939 18.108 19.000 0.078 0.000 0.814 25 A HN 0.763 nan 8.150 nan 0.000 0.444 26 H N -0.607 118.480 119.070 0.028 0.000 2.319 26 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 26 H C 2.349 177.691 175.328 0.022 0.000 1.092 26 H CA 1.176 57.236 56.048 0.020 0.000 1.302 26 H CB -0.015 29.751 29.762 0.006 0.000 1.373 26 H HN 0.473 nan 8.280 nan 0.000 0.497 27 A N 0.899 123.772 122.820 0.088 0.000 1.908 27 A HA -0.150 4.170 4.320 0.000 0.000 0.218 27 A C 2.545 180.159 177.584 0.051 0.000 1.181 27 A CA 1.615 53.651 52.037 -0.002 0.000 0.627 27 A CB -1.064 17.921 19.000 -0.026 0.000 0.818 27 A HN 0.617 nan 8.150 nan 0.000 0.445 28 A N -0.767 122.114 122.820 0.102 0.000 1.930 28 A HA 0.075 4.395 4.320 0.000 0.000 0.217 28 A C 2.225 179.912 177.584 0.171 0.000 1.175 28 A CA 1.596 53.720 52.037 0.146 0.000 0.627 28 A CB -0.820 18.299 19.000 0.199 0.000 0.815 28 A HN 0.352 nan 8.150 nan 0.000 0.443 29 V N -0.259 119.752 119.914 0.162 0.000 2.295 29 V HA -0.222 3.898 4.120 0.000 0.000 0.246 29 V C 2.766 178.926 176.094 0.109 0.000 1.049 29 V CA 2.527 64.916 62.300 0.148 0.000 1.024 29 V CB -1.170 30.728 31.823 0.124 0.000 0.648 29 V HN 0.598 nan 8.190 nan 0.000 0.447 30 T N -1.271 113.346 114.554 0.105 0.000 2.777 30 T HA -0.206 4.144 4.350 0.000 0.000 0.266 30 T C 1.957 176.664 174.700 0.012 0.000 1.040 30 T CA 1.862 63.996 62.100 0.058 0.000 1.141 30 T CB -0.477 68.423 68.868 0.054 0.000 0.868 30 T HN 0.516 nan 8.240 nan 0.000 0.444 31 C N 1.583 120.885 119.300 0.003 0.000 2.429 31 C HA 0.105 4.565 4.460 0.000 0.000 0.277 31 C C 3.217 178.181 174.990 -0.043 0.000 1.262 31 C CA 0.368 59.360 59.018 -0.044 0.000 1.733 31 C CB -1.389 26.303 27.740 -0.079 0.000 2.010 31 C HN 0.656 nan 8.230 nan 0.000 0.483 32 A N 0.336 123.178 122.820 0.037 0.000 1.873 32 A HA -0.081 4.239 4.320 0.000 0.000 0.215 32 A C 2.034 179.591 177.584 -0.045 0.000 1.186 32 A CA 1.470 53.604 52.037 0.161 0.000 0.616 32 A CB -0.552 18.729 19.000 0.469 0.000 0.823 32 A HN 0.576 nan 8.150 nan 0.000 0.442 33 I N -1.041 119.493 120.570 -0.060 0.000 2.202 33 I HA -0.239 3.931 4.170 0.000 0.000 0.242 33 I C 2.730 178.744 176.117 -0.172 0.000 1.091 33 I CA 1.685 62.892 61.300 -0.154 0.000 1.368 33 I CB -0.319 37.638 38.000 -0.071 0.000 1.058 33 I HN 0.391 nan 8.210 nan 0.000 0.410 34 R N 0.784 121.221 120.500 -0.105 0.000 2.091 34 R HA -0.167 4.173 4.340 0.000 0.000 0.238 34 R C 2.341 178.572 176.300 -0.114 0.000 1.136 34 R CA 2.018 58.062 56.100 -0.094 0.000 0.959 34 R CB -0.123 30.140 30.300 -0.063 0.000 0.856 34 R HN 0.184 nan 8.270 nan 0.000 0.437 35 S N 0.457 116.086 115.700 -0.118 0.000 2.402 35 S HA -0.129 4.341 4.470 0.000 0.000 0.229 35 S C 1.723 176.239 174.600 -0.141 0.000 1.021 35 S CA 1.290 59.443 58.200 -0.078 0.000 0.974 35 S CB -0.136 63.060 63.200 -0.008 0.000 0.800 35 S HN 0.385 nan 8.310 nan 0.000 0.484 36 M N 1.151 120.485 119.600 -0.444 0.000 2.213 36 M HA -0.135 4.345 4.480 0.000 0.000 0.263 36 M C 1.733 177.867 176.300 -0.276 0.000 1.062 36 M CA 1.439 56.339 55.300 -0.666 0.000 1.105 36 M CB -0.087 31.867 32.600 -1.077 0.000 1.385 36 M HN 0.154 nan 8.290 nan 0.000 0.417 37 K N 0.207 120.487 120.400 -0.200 0.000 2.021 37 K HA -0.061 4.259 4.320 0.000 0.000 0.205 37 K C 1.809 178.367 176.600 -0.069 0.000 1.047 37 K CA 1.756 57.974 56.287 -0.115 0.000 0.943 37 K CB -0.186 32.256 32.500 -0.097 0.000 0.725 37 K HN 0.545 nan 8.250 nan 0.000 0.439 38 I N -3.074 117.461 120.570 -0.059 0.000 3.941 38 I HA 0.172 4.342 4.170 0.000 0.000 0.321 38 I C 0.319 176.428 176.117 -0.013 0.000 1.284 38 I CA 0.314 61.595 61.300 -0.032 0.000 1.226 38 I CB 0.422 38.403 38.000 -0.032 0.000 1.045 38 I HN -0.090 nan 8.210 nan 0.000 0.420 39 N N 1.409 120.106 118.700 -0.004 0.000 2.646 39 N HA 0.172 4.912 4.740 0.000 0.000 0.296 39 N C 0.867 176.430 175.510 0.088 0.000 1.886 39 N CA -0.208 52.860 53.050 0.031 0.000 0.855 39 N CB 0.321 38.822 38.487 0.023 0.000 1.336 39 N HN 0.114 nan 8.380 nan 0.000 0.496 40 R N 0.310 120.856 120.500 0.077 0.000 2.083 40 R HA -0.030 4.310 4.340 0.000 0.000 0.237 40 R C 0.735 177.158 176.300 0.205 0.000 1.137 40 R CA 2.002 58.183 56.100 0.136 0.000 0.951 40 R CB -0.170 30.176 30.300 0.077 0.000 0.851 40 R HN 0.223 nan 8.270 nan 0.000 0.434 41 D N -0.512 119.967 120.400 0.131 0.000 2.144 41 D HA -0.127 4.513 4.640 0.000 0.000 0.199 41 D C 1.898 178.278 176.300 0.133 0.000 0.984 41 D CA 1.500 55.571 54.000 0.117 0.000 0.834 41 D CB -0.210 40.636 40.800 0.076 0.000 0.955 41 D HN 0.157 nan 8.370 nan 0.000 0.465 42 V N 0.862 120.856 119.914 0.134 0.000 2.453 42 V HA -0.177 3.943 4.120 0.000 0.000 0.247 42 V C 2.107 178.323 176.094 0.203 0.000 1.048 42 V CA 0.986 63.364 62.300 0.130 0.000 1.049 42 V CB -0.565 31.307 31.823 0.082 0.000 0.672 42 V HN 0.079 nan 8.190 nan 0.000 0.457 43 F N 1.966 121.985 119.950 0.115 0.000 2.102 43 F HA -0.185 4.343 4.527 0.001 0.000 0.298 43 F C 2.288 178.279 175.800 0.317 0.000 1.105 43 F CA 1.996 60.124 58.000 0.214 0.000 1.239 43 F CB -0.425 38.652 39.000 0.128 0.000 0.991 43 F HN 0.152 nan 8.300 nan 0.000 0.474 44 N N 0.784 119.553 118.700 0.115 0.000 2.104 44 N HA -0.227 4.513 4.740 0.000 0.000 0.190 44 N C 1.939 177.453 175.510 0.006 0.000 1.024 44 N CA 1.632 54.684 53.050 0.003 0.000 0.853 44 N CB -0.608 37.962 38.487 0.138 0.000 1.008 44 N HN 0.613 nan 8.380 nan 0.000 0.424 45 E N -0.432 119.809 120.200 0.069 0.000 2.028 45 E HA -0.193 4.157 4.350 0.000 0.000 0.191 45 E C 1.874 178.520 176.600 0.076 0.000 0.988 45 E CA 0.880 57.319 56.400 0.066 0.000 0.799 45 E CB -0.263 29.487 29.700 0.082 0.000 0.755 45 E HN 0.364 nan 8.360 nan 0.000 0.447 46 W N 0.679 121.931 121.300 -0.081 0.000 2.302 46 W HA -0.332 4.327 4.660 -0.001 0.000 0.320 46 W C 2.109 178.546 176.519 -0.136 0.000 1.241 46 W CA 2.435 59.725 57.345 -0.091 0.000 1.264 46 W CB -0.967 28.450 29.460 -0.071 0.000 1.154 46 W HN 0.273 nan 8.180 nan 0.000 0.483 47 Y N 1.251 121.320 120.300 -0.385 0.000 2.242 47 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 47 Y C 2.104 177.759 175.900 -0.409 0.000 1.137 47 Y CA 2.440 60.157 58.100 -0.637 0.000 1.181 47 Y CB -0.564 37.445 38.460 -0.752 0.000 0.989 47 Y HN -0.121 nan 8.280 nan 0.000 0.527 48 D N -0.194 120.088 120.400 -0.196 0.000 2.317 48 D HA -0.085 4.555 4.640 0.000 0.000 0.211 48 D C 1.281 177.460 176.300 -0.201 0.000 0.966 48 D CA 0.987 54.889 54.000 -0.164 0.000 0.876 48 D CB -0.098 40.677 40.800 -0.042 0.000 0.927 48 D HN 0.528 nan 8.370 nan 0.000 0.519 49 E N -0.508 119.563 120.200 -0.215 0.000 2.465 49 E HA 0.253 4.603 4.350 0.000 0.000 0.191 49 E C 0.774 177.210 176.600 -0.273 0.000 1.053 49 E CA 0.073 56.362 56.400 -0.185 0.000 0.869 49 E CB 0.470 30.109 29.700 -0.102 0.000 0.977 49 E HN 0.215 nan 8.360 nan 0.000 0.483 50 G N 2.292 110.832 108.800 -0.434 0.000 2.135 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.183 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.183 50 G C 0.131 174.661 174.900 -0.616 0.000 1.004 50 G CA -0.073 44.744 45.100 -0.471 0.000 0.677 50 G HN 0.385 nan 8.290 nan 0.000 0.512 51 Q N -0.685 118.507 119.800 -1.013 0.000 2.406 51 Q HA -0.260 4.080 4.340 0.000 0.000 0.339 51 Q C 0.449 176.010 176.000 -0.732 0.000 1.337 51 Q CA 1.296 56.059 55.803 -1.734 0.000 0.985 51 Q CB -1.213 26.495 28.738 -1.717 0.000 1.216 51 Q HN 0.677 nan 8.270 nan 0.000 0.415 52 R N 1.386 121.683 120.500 -0.338 0.000 2.585 52 R HA 0.213 4.553 4.340 0.000 0.000 0.275 52 R C -0.048 176.425 176.300 0.289 0.000 1.018 52 R CA 0.493 56.602 56.100 0.015 0.000 1.072 52 R CB 0.423 30.745 30.300 0.036 0.000 0.953 52 R HN 0.393 nan 8.270 nan 0.000 0.419 53 K N 2.538 123.051 120.400 0.188 0.000 2.422 53 K HA 0.492 4.812 4.320 0.000 0.000 0.251 53 K C -0.462 176.209 176.600 0.118 0.000 0.933 53 K CA -0.614 55.795 56.287 0.204 0.000 0.798 53 K CB 2.099 34.717 32.500 0.198 0.000 1.238 53 K HN 0.379 nan 8.250 nan 0.000 0.428 54 I N 2.501 123.133 120.570 0.102 0.000 2.378 54 I HA 0.292 4.462 4.170 0.000 0.000 0.291 54 I C -0.725 175.428 176.117 0.059 0.000 0.992 54 I CA -1.143 60.200 61.300 0.071 0.000 1.154 54 I CB 1.849 39.889 38.000 0.066 0.000 1.315 54 I HN 0.168 nan 8.210 nan 0.000 0.448 55 V N 7.132 127.075 119.914 0.048 0.000 2.378 55 V HA 0.416 4.536 4.120 0.000 0.000 0.288 55 V C 0.074 176.187 176.094 0.032 0.000 1.016 55 V CA -0.667 61.654 62.300 0.035 0.000 0.840 55 V CB 1.545 33.388 31.823 0.033 0.000 0.994 55 V HN 0.535 nan 8.190 nan 0.000 0.431 56 V N 2.617 122.545 119.914 0.023 0.000 2.994 56 V HA 0.790 4.910 4.120 0.000 0.000 0.318 56 V C -0.388 175.700 176.094 -0.009 0.000 1.085 56 V CA -1.012 61.307 62.300 0.032 0.000 0.998 56 V CB 1.908 33.777 31.823 0.077 0.000 1.063 56 V HN 0.928 nan 8.190 nan 0.000 0.447 57 K N 1.700 122.104 120.400 0.006 0.000 2.259 57 K HA 0.868 5.188 4.320 0.000 0.000 0.249 57 K C -0.850 175.721 176.600 -0.050 0.000 0.942 57 K CA -0.686 55.587 56.287 -0.024 0.000 0.816 57 K CB 2.173 34.676 32.500 0.006 0.000 1.155 57 K HN 1.135 nan 8.250 nan 0.000 0.428 58 V N -0.801 119.046 119.914 -0.111 0.000 3.001 58 V HA 0.357 4.477 4.120 0.000 0.000 0.314 58 V C 0.093 176.164 176.094 -0.039 0.000 1.099 58 V CA -1.031 61.185 62.300 -0.139 0.000 0.989 58 V CB 1.827 33.411 31.823 -0.398 0.000 1.040 58 V HN 0.857 nan 8.190 nan 0.000 0.434 59 N N 1.691 120.400 118.700 0.014 0.000 2.300 59 N HA 0.052 4.792 4.740 0.000 0.000 0.179 59 N C 0.022 175.536 175.510 0.006 0.000 1.016 59 N CA 1.674 54.738 53.050 0.024 0.000 0.876 59 N CB -0.209 38.308 38.487 0.049 0.000 0.979 59 N HN 1.062 nan 8.380 nan 0.000 0.432 60 D N -2.458 117.939 120.400 -0.005 0.000 2.779 60 D HA 0.044 4.684 4.640 0.000 0.000 0.331 60 D C 0.527 176.815 176.300 -0.019 0.000 1.331 60 D CA -0.713 53.283 54.000 -0.007 0.000 0.866 60 D CB 0.527 41.332 40.800 0.007 0.000 1.409 60 D HN -0.213 nan 8.370 nan 0.000 0.486 61 L N 0.483 121.698 121.223 -0.013 0.000 2.046 61 L HA -0.045 4.295 4.340 0.000 0.000 0.208 61 L C 1.284 178.146 176.870 -0.014 0.000 1.077 61 L CA 2.048 56.878 54.840 -0.017 0.000 0.747 61 L CB -0.948 41.106 42.059 -0.009 0.000 0.896 61 L HN 0.447 nan 8.230 nan 0.000 0.432 62 D N -0.435 119.964 120.400 -0.001 0.000 2.133 62 D HA -0.194 4.446 4.640 0.000 0.000 0.195 62 D C 1.964 178.273 176.300 0.015 0.000 0.997 62 D CA 1.344 55.350 54.000 0.009 0.000 0.840 62 D CB 0.079 40.890 40.800 0.019 0.000 0.947 62 D HN 0.462 nan 8.370 nan 0.000 0.452 63 E N 0.662 120.869 120.200 0.012 0.000 2.072 63 E HA -0.113 4.237 4.350 0.000 0.000 0.191 63 E C 2.435 179.002 176.600 -0.054 0.000 0.985 63 E CA 0.166 56.576 56.400 0.016 0.000 0.801 63 E CB -0.213 29.482 29.700 -0.008 0.000 0.750 63 E HN 0.326 nan 8.360 nan 0.000 0.452 64 I N 1.130 121.649 120.570 -0.085 0.000 2.145 64 I HA -0.275 3.895 4.170 0.000 0.000 0.244 64 I C 2.220 178.309 176.117 -0.047 0.000 1.075 64 I CA 1.337 62.585 61.300 -0.086 0.000 1.332 64 I CB -0.849 37.107 38.000 -0.073 0.000 1.033 64 I HN 0.149 nan 8.210 nan 0.000 0.410 65 M N -0.326 119.259 119.600 -0.024 0.000 2.319 65 M HA -0.129 4.351 4.480 0.000 0.000 0.265 65 M C 2.109 178.411 176.300 0.002 0.000 1.068 65 M CA 1.152 56.445 55.300 -0.012 0.000 1.118 65 M CB -1.224 31.372 32.600 -0.007 0.000 1.395 65 M HN 0.175 nan 8.290 nan 0.000 0.435 66 E N 1.123 121.334 120.200 0.018 0.000 2.072 66 E HA -0.064 4.286 4.350 0.000 0.000 0.191 66 E C 1.903 178.530 176.600 0.045 0.000 0.985 66 E CA 1.153 57.578 56.400 0.041 0.000 0.801 66 E CB -0.251 29.495 29.700 0.076 0.000 0.750 66 E HN 0.488 nan 8.360 nan 0.000 0.452 67 I N 0.410 121.004 120.570 0.039 0.000 2.163 67 I HA -0.295 3.875 4.170 0.000 0.000 0.243 67 I C 2.350 178.471 176.117 0.008 0.000 1.085 67 I CA 1.429 62.749 61.300 0.033 0.000 1.347 67 I CB -0.337 37.653 38.000 -0.017 0.000 1.044 67 I HN 0.103 nan 8.210 nan 0.000 0.408 68 K N 1.501 121.896 120.400 -0.009 0.000 2.020 68 K HA -0.260 4.060 4.320 0.000 0.000 0.212 68 K C 2.237 178.834 176.600 -0.006 0.000 1.050 68 K CA 1.814 58.093 56.287 -0.015 0.000 0.929 68 K CB -0.421 32.067 32.500 -0.020 0.000 0.714 68 K HN 0.080 nan 8.250 nan 0.000 0.443 69 R N -0.165 120.336 120.500 0.001 0.000 2.096 69 R HA -0.164 4.176 4.340 0.000 0.000 0.240 69 R C 2.291 178.595 176.300 0.006 0.000 1.139 69 R CA 2.351 58.453 56.100 0.004 0.000 0.952 69 R CB -0.259 30.046 30.300 0.009 0.000 0.854 69 R HN 0.338 nan 8.270 nan 0.000 0.436 70 M N -0.363 119.245 119.600 0.013 0.000 2.132 70 M HA -0.076 4.404 4.480 0.000 0.000 0.263 70 M C 2.521 178.825 176.300 0.007 0.000 1.065 70 M CA 1.574 56.883 55.300 0.014 0.000 1.122 70 M CB -0.294 32.322 32.600 0.027 0.000 1.365 70 M HN 0.307 nan 8.290 nan 0.000 0.411 71 A N 0.753 123.574 122.820 0.003 0.000 1.877 71 A HA -0.196 4.124 4.320 0.000 0.000 0.216 71 A C 1.773 179.350 177.584 -0.010 0.000 1.186 71 A CA 2.016 54.049 52.037 -0.006 0.000 0.620 71 A CB -0.771 18.220 19.000 -0.014 0.000 0.822 71 A HN 0.392 nan 8.150 nan 0.000 0.443 72 D N -0.538 119.856 120.400 -0.010 0.000 2.123 72 D HA -0.106 4.534 4.640 0.000 0.000 0.196 72 D C 2.218 178.514 176.300 -0.008 0.000 0.992 72 D CA 1.559 55.553 54.000 -0.011 0.000 0.833 72 D CB -0.454 40.340 40.800 -0.010 0.000 0.954 72 D HN 0.358 nan 8.370 nan 0.000 0.455 73 S N -0.356 115.342 115.700 -0.004 0.000 2.383 73 S HA -0.088 4.382 4.470 0.000 0.000 0.229 73 S C 1.807 176.405 174.600 -0.003 0.000 1.030 73 S CA 0.904 59.102 58.200 -0.003 0.000 1.002 73 S CB -0.060 63.140 63.200 0.000 0.000 0.829 73 S HN 0.214 nan 8.310 nan 0.000 0.467 74 M N -0.140 119.458 119.600 -0.004 0.000 2.495 74 M HA 0.201 4.681 4.480 0.000 0.000 0.237 74 M C 1.222 177.518 176.300 -0.007 0.000 1.131 74 M CA 0.531 55.828 55.300 -0.004 0.000 1.032 74 M CB 0.328 32.926 32.600 -0.003 0.000 1.513 74 M HN 0.432 nan 8.290 nan 0.000 0.488 75 G N 2.385 111.179 108.800 -0.010 0.000 2.198 75 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 75 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 75 G C -0.122 174.767 174.900 -0.017 0.000 1.042 75 G CA -0.161 44.932 45.100 -0.012 0.000 0.791 75 G HN 0.476 nan 8.290 nan 0.000 0.502 76 I N 0.493 121.051 120.570 -0.020 0.000 2.353 76 I HA 0.283 4.453 4.170 0.000 0.000 0.293 76 I C 1.183 177.277 176.117 -0.038 0.000 0.992 76 I CA -1.105 60.177 61.300 -0.030 0.000 1.268 76 I CB 1.632 39.615 38.000 -0.028 0.000 1.387 76 I HN -0.092 nan 8.210 nan 0.000 0.478 77 V N 6.513 126.398 119.914 -0.048 0.000 2.617 77 V HA -0.055 4.065 4.120 0.000 0.000 0.304 77 V C 0.019 176.077 176.094 -0.061 0.000 1.040 77 V CA 0.424 62.691 62.300 -0.056 0.000 1.149 77 V CB -0.184 31.597 31.823 -0.069 0.000 0.914 77 V HN 1.019 nan 8.190 nan 0.000 0.487 78 N N 2.504 121.172 118.700 -0.054 0.000 2.484 78 N HA 0.654 5.394 4.740 0.000 0.000 0.269 78 N C -1.424 174.052 175.510 -0.056 0.000 1.237 78 N CA -1.038 51.979 53.050 -0.055 0.000 0.838 78 N CB 2.368 40.828 38.487 -0.046 0.000 1.593 78 N HN 0.515 nan 8.380 nan 0.000 0.485 79 E N 1.288 121.449 120.200 -0.065 0.000 2.281 79 E HA 0.428 4.778 4.350 0.000 0.000 0.266 79 E C -1.556 174.987 176.600 -0.096 0.000 0.893 79 E CA -0.467 55.887 56.400 -0.077 0.000 0.798 79 E CB 1.116 30.767 29.700 -0.081 0.000 1.245 79 E HN 0.633 nan 8.360 nan 0.000 0.410 80 I N 4.107 124.622 120.570 -0.091 0.000 2.496 80 I HA 0.183 4.353 4.170 0.000 0.000 0.285 80 I C -0.338 175.689 176.117 -0.151 0.000 1.080 80 I CA -0.439 60.801 61.300 -0.100 0.000 1.404 80 I CB 0.940 38.898 38.000 -0.071 0.000 1.403 80 I HN 0.316 nan 8.210 nan 0.000 0.539 81 V N 7.029 126.836 119.914 -0.179 0.000 2.483 81 V HA 0.341 4.461 4.120 0.000 0.000 0.295 81 V C -0.242 175.759 176.094 -0.156 0.000 1.035 81 V CA -0.547 61.581 62.300 -0.287 0.000 0.896 81 V CB 1.718 33.334 31.823 -0.345 0.000 0.986 81 V HN 0.686 nan 8.190 nan 0.000 0.447 82 Q N 2.489 122.217 119.800 -0.119 0.000 2.353 82 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 82 Q C -0.929 175.091 176.000 0.035 0.000 1.045 82 Q CA -0.901 54.884 55.803 -0.029 0.000 0.811 82 Q CB 2.504 31.233 28.738 -0.016 0.000 1.305 82 Q HN 0.920 nan 8.270 nan 0.000 0.447 83 D N 0.972 121.383 120.400 0.019 0.000 2.398 83 D HA 0.067 4.707 4.640 0.000 0.000 0.264 83 D C -0.048 176.247 176.300 -0.007 0.000 1.263 83 D CA -0.452 53.561 54.000 0.021 0.000 1.037 83 D CB 0.543 41.333 40.800 -0.017 0.000 1.101 83 D HN 0.491 nan 8.370 nan 0.000 0.551 84 R N -1.053 119.424 120.500 -0.039 0.000 2.582 84 R HA 0.516 4.856 4.340 0.000 0.000 0.271 84 R C 0.716 176.953 176.300 -0.104 0.000 1.078 84 R CA -0.766 55.301 56.100 -0.055 0.000 1.127 84 R CB 0.052 30.317 30.300 -0.059 0.000 1.038 84 R HN 0.448 nan 8.270 nan 0.000 0.500 85 G N 0.480 109.237 108.800 -0.071 0.000 2.653 85 G HA2 0.043 4.003 3.960 0.000 0.000 0.265 85 G HA3 0.043 4.003 3.960 0.000 0.000 0.265 85 G C -0.302 174.508 174.900 -0.150 0.000 1.237 85 G CA -0.789 44.269 45.100 -0.070 0.000 0.946 85 G HN 0.745 nan 8.290 nan 0.000 0.522 86 Y N -0.771 119.533 120.300 0.006 0.000 2.516 86 Y HA 0.109 4.659 4.550 0.000 0.000 0.291 86 Y C 1.563 177.466 175.900 0.004 0.000 1.131 86 Y CA 0.857 58.960 58.100 0.005 0.000 1.281 86 Y CB 0.396 38.858 38.460 0.004 0.000 1.013 86 Y HN 0.194 nan 8.280 nan 0.000 0.554 87 T N -0.021 114.611 114.554 0.130 0.000 2.792 87 T HA 0.096 4.446 4.350 0.000 0.000 0.280 87 T C 0.579 175.303 174.700 0.039 0.000 0.990 87 T CA -0.612 61.534 62.100 0.076 0.000 0.960 87 T CB 1.917 70.827 68.868 0.070 0.000 0.939 87 T HN -0.082 nan 8.240 nan 0.000 0.439 88 Q N 2.548 122.364 119.800 0.028 0.000 2.170 88 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 88 Q C 1.879 177.887 176.000 0.013 0.000 0.976 88 Q CA 1.629 57.440 55.803 0.014 0.000 0.858 88 Q CB -0.608 28.137 28.738 0.011 0.000 0.907 88 Q HN 0.637 nan 8.270 nan 0.000 0.433 89 V N 0.187 120.112 119.914 0.017 0.000 2.453 89 V HA -0.092 4.028 4.120 0.000 0.000 0.247 89 V C 0.759 176.862 176.094 0.016 0.000 1.048 89 V CA 1.272 63.581 62.300 0.015 0.000 1.049 89 V CB -0.471 31.361 31.823 0.014 0.000 0.672 89 V HN 0.277 nan 8.190 nan 0.000 0.457 90 E N 1.274 121.487 120.200 0.022 0.000 2.318 90 E HA 0.289 4.639 4.350 0.000 0.000 0.265 90 E C -2.297 174.315 176.600 0.020 0.000 1.069 90 E CA -1.909 54.505 56.400 0.023 0.000 0.893 90 E CB 0.497 30.216 29.700 0.032 0.000 1.076 90 E HN 0.282 nan 8.360 nan 0.000 0.414 91 P HA 0.097 nan 4.420 nan 0.000 0.274 91 P C -0.336 176.973 177.300 0.014 0.000 1.231 91 P CA -0.274 62.835 63.100 0.014 0.000 0.790 91 P CB 1.001 32.708 31.700 0.011 0.000 0.951 92 G N 0.684 109.487 108.800 0.005 0.000 2.606 92 G HA2 0.378 4.338 3.960 0.000 0.000 0.262 92 G HA3 0.378 4.338 3.960 0.000 0.000 0.262 92 G C -0.584 174.316 174.900 -0.001 0.000 1.394 92 G CA -0.421 44.675 45.100 -0.007 0.000 1.044 92 G HN 0.450 nan 8.290 nan 0.000 0.553 93 T N 0.625 115.174 114.554 -0.009 0.000 2.919 93 T HA 0.248 4.598 4.350 0.000 0.000 0.302 93 T C 0.559 175.251 174.700 -0.013 0.000 1.031 93 T CA 0.157 62.257 62.100 -0.001 0.000 1.127 93 T CB 0.764 69.635 68.868 0.004 0.000 0.952 93 T HN 0.212 nan 8.240 nan 0.000 0.540 94 I N 3.480 124.041 120.570 -0.015 0.000 2.517 94 I HA 0.058 4.228 4.170 0.000 0.000 0.285 94 I C 1.760 177.859 176.117 -0.031 0.000 1.106 94 I CA -0.016 61.266 61.300 -0.030 0.000 1.402 94 I CB 0.886 38.867 38.000 -0.031 0.000 1.399 94 I HN 0.875 nan 8.210 nan 0.000 0.535 95 T N 1.446 115.977 114.554 -0.040 0.000 3.038 95 T HA 0.148 4.498 4.350 0.000 0.000 0.244 95 T C 0.467 175.140 174.700 -0.046 0.000 1.016 95 T CA 0.138 62.218 62.100 -0.033 0.000 1.098 95 T CB 0.143 68.999 68.868 -0.021 0.000 0.954 95 T HN 0.740 nan 8.240 nan 0.000 0.469 96 C N -0.361 118.902 119.300 -0.062 0.000 3.295 96 C HA 0.840 5.300 4.460 0.000 0.000 0.341 96 C C -1.630 173.309 174.990 -0.085 0.000 1.418 96 C CA -1.783 57.193 59.018 -0.070 0.000 1.240 96 C CB 0.844 28.552 27.740 -0.053 0.000 1.562 96 C HN 0.610 nan 8.230 nan 0.000 0.457 97 I N 1.360 121.879 120.570 -0.084 0.000 2.569 97 I HA 0.679 4.849 4.170 0.000 0.000 0.290 97 I C 0.189 176.265 176.117 -0.068 0.000 1.088 97 I CA -0.048 61.202 61.300 -0.082 0.000 1.047 97 I CB 1.878 39.830 38.000 -0.079 0.000 1.237 97 I HN 1.227 nan 8.210 nan 0.000 0.421 98 G N 7.495 116.256 108.800 -0.065 0.000 2.400 98 G HA2 0.670 4.630 3.960 0.000 0.000 0.301 98 G HA3 0.670 4.630 3.960 0.000 0.000 0.301 98 G C -1.254 173.609 174.900 -0.060 0.000 1.154 98 G CA -0.575 44.494 45.100 -0.052 0.000 0.852 98 G HN 0.554 nan 8.290 nan 0.000 0.511 99 L N 1.413 122.598 121.223 -0.064 0.000 2.410 99 L HA 0.779 5.119 4.340 0.000 0.000 0.270 99 L C 0.667 177.465 176.870 -0.120 0.000 0.983 99 L CA -0.318 54.478 54.840 -0.074 0.000 0.822 99 L CB 1.775 43.805 42.059 -0.048 0.000 1.285 99 L HN 1.129 nan 8.230 nan 0.000 0.409 100 G N 3.113 111.827 108.800 -0.144 0.000 2.512 100 G HA2 -0.119 3.841 3.960 0.000 0.000 0.210 100 G HA3 -0.119 3.841 3.960 0.000 0.000 0.210 100 G C -3.114 171.583 174.900 -0.339 0.000 1.295 100 G CA -0.830 44.139 45.100 -0.219 0.000 0.934 100 G HN 0.459 nan 8.290 nan 0.000 0.554 101 P HA 0.398 nan 4.420 nan 0.000 0.272 101 P C -0.615 176.523 177.300 -0.269 0.000 1.223 101 P CA 0.468 63.183 63.100 -0.643 0.000 0.784 101 P CB 1.583 32.555 31.700 -1.213 0.000 0.923 102 D N -0.097 120.202 120.400 -0.169 0.000 2.921 102 D HA 0.160 4.800 4.640 0.000 0.000 0.329 102 D C -0.860 175.429 176.300 -0.018 0.000 1.293 102 D CA -0.498 53.462 54.000 -0.067 0.000 0.964 102 D CB 1.286 42.052 40.800 -0.056 0.000 1.435 102 D HN 0.308 nan 8.370 nan 0.000 0.548 103 E N 1.138 121.338 120.200 -0.000 0.000 2.324 103 E HA 0.049 4.399 4.350 0.000 0.000 0.271 103 E C 0.603 177.213 176.600 0.016 0.000 1.028 103 E CA 0.103 56.513 56.400 0.016 0.000 0.890 103 E CB 1.608 31.316 29.700 0.015 0.000 1.004 103 E HN 0.390 nan 8.360 nan 0.000 0.431 104 E N 3.384 123.601 120.200 0.028 0.000 2.097 104 E HA -0.331 4.019 4.350 0.000 0.000 0.196 104 E C 1.751 178.364 176.600 0.022 0.000 1.000 104 E CA 1.867 58.285 56.400 0.030 0.000 0.804 104 E CB 0.167 29.890 29.700 0.038 0.000 0.740 104 E HN 0.591 nan 8.360 nan 0.000 0.454 105 E N 0.708 120.919 120.200 0.018 0.000 2.077 105 E HA -0.231 4.119 4.350 0.000 0.000 0.193 105 E C 2.007 178.614 176.600 0.011 0.000 0.989 105 E CA 1.562 57.970 56.400 0.014 0.000 0.800 105 E CB -0.055 29.652 29.700 0.012 0.000 0.746 105 E HN 0.138 nan 8.360 nan 0.000 0.452 106 K N -0.057 120.349 120.400 0.009 0.000 2.002 106 K HA -0.106 4.214 4.320 0.000 0.000 0.209 106 K C 2.207 178.812 176.600 0.008 0.000 1.048 106 K CA 1.480 57.770 56.287 0.006 0.000 0.930 106 K CB -0.168 32.333 32.500 0.002 0.000 0.714 106 K HN 0.203 nan 8.250 nan 0.000 0.438 107 L N 0.960 122.189 121.223 0.009 0.000 2.083 107 L HA -0.215 4.125 4.340 0.000 0.000 0.209 107 L C 1.864 178.750 176.870 0.027 0.000 1.083 107 L CA 1.050 55.899 54.840 0.014 0.000 0.752 107 L CB -0.397 41.668 42.059 0.009 0.000 0.899 107 L HN 0.204 nan 8.230 nan 0.000 0.433 108 D N 0.240 120.654 120.400 0.025 0.000 2.219 108 D HA -0.139 4.501 4.640 0.000 0.000 0.205 108 D C 2.075 178.385 176.300 0.017 0.000 0.970 108 D CA 0.899 54.914 54.000 0.025 0.000 0.851 108 D CB -0.035 40.776 40.800 0.018 0.000 0.943 108 D HN 0.311 nan 8.370 nan 0.000 0.488 109 K N 0.062 120.469 120.400 0.013 0.000 2.281 109 K HA -0.071 4.249 4.320 0.000 0.000 0.203 109 K C 1.945 178.553 176.600 0.013 0.000 1.046 109 K CA 0.675 56.966 56.287 0.006 0.000 0.938 109 K CB 0.259 32.762 32.500 0.006 0.000 0.737 109 K HN 0.251 nan 8.250 nan 0.000 0.458 110 I N -0.360 120.231 120.570 0.035 0.000 2.947 110 I HA -0.124 4.046 4.170 0.000 0.000 0.263 110 I C 1.959 178.160 176.117 0.139 0.000 1.130 110 I CA 0.979 62.321 61.300 0.068 0.000 1.448 110 I CB 0.214 38.252 38.000 0.062 0.000 1.222 110 I HN 0.122 nan 8.210 nan 0.000 0.453 111 T N -2.340 112.303 114.554 0.148 0.000 3.023 111 T HA 0.189 4.539 4.350 0.000 0.000 0.253 111 T C 1.821 176.632 174.700 0.185 0.000 1.038 111 T CA 0.435 62.710 62.100 0.293 0.000 0.962 111 T CB 0.149 69.143 68.868 0.209 0.000 1.018 111 T HN 0.290 nan 8.240 nan 0.000 0.521 112 G N 3.124 111.955 108.800 0.051 0.000 2.479 112 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 112 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 112 G C 1.517 176.388 174.900 -0.049 0.000 1.115 112 G CA 0.963 46.069 45.100 0.010 0.000 0.757 112 G HN 0.743 nan 8.290 nan 0.000 0.560 113 K N -0.993 119.296 120.400 -0.185 0.000 2.296 113 K HA 0.053 4.373 4.320 0.000 0.000 0.200 113 K C -0.021 176.391 176.600 -0.313 0.000 1.048 113 K CA 0.144 56.247 56.287 -0.306 0.000 0.966 113 K CB -0.119 32.103 32.500 -0.462 0.000 0.754 113 K HN 0.299 nan 8.250 nan 0.000 0.466 114 Y N 2.646 122.948 120.300 0.003 0.000 2.301 114 Y HA 0.203 4.754 4.550 0.000 0.000 0.325 114 Y C 0.328 176.231 175.900 0.006 0.000 1.203 114 Y CA -1.023 57.079 58.100 0.004 0.000 1.255 114 Y CB 0.772 39.234 38.460 0.004 0.000 1.232 114 Y HN -0.192 nan 8.280 nan 0.000 0.501 115 K N 3.099 123.599 120.400 0.166 0.000 2.401 115 K HA 0.153 4.473 4.320 0.000 0.000 0.278 115 K C -0.470 176.182 176.600 0.087 0.000 1.018 115 K CA -0.239 56.105 56.287 0.095 0.000 0.981 115 K CB 0.410 32.954 32.500 0.073 0.000 0.933 115 K HN 0.549 nan 8.250 nan 0.000 0.477 116 L N 3.578 124.838 121.223 0.062 0.000 2.514 116 L HA -0.053 4.287 4.340 0.000 0.000 0.280 116 L C 0.804 177.698 176.870 0.039 0.000 1.223 116 L CA -0.310 54.560 54.840 0.049 0.000 0.864 116 L CB -0.166 41.916 42.059 0.039 0.000 1.118 116 L HN 0.489 nan 8.230 nan 0.000 0.494 117 L N 0.000 121.242 121.223 0.032 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.854 54.840 0.024 0.000 0.813 117 L CB 0.000 42.070 42.059 0.018 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502