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 3puf_1_E DATA FIRST_RESID 13 DATA SEQUENCE MRQHVFLVSE YLKDXXXXMK NGLMFVKLVN PCSGEGAIYL FNMCLQQLFE DATA SEQUENCE VKVFKEKHHS WFINQSVQSG GLLHFATPVD PLFLLLHYLI KADKEGKFQP DATA SEQUENCE LDQVVVDNVF PNCILLLKLP GLEKLLHHVT XXXXXXXXXX XKYYKYSKEK DATA SEQUENCE TLKWLEKKVN QTVAALKTNN VXXXXXXXXX XXXXXXXXXX XKEEDYIRYA DATA SEQUENCE HGLISDYIPK ELSDDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.286 176.300 -0.024 0.000 1.140 13 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 13 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 14 R N 1.963 122.425 120.500 -0.063 0.000 2.535 14 R HA 0.678 5.024 4.340 0.009 0.000 0.274 14 R C -1.764 174.378 176.300 -0.264 0.000 1.090 14 R CA -0.375 55.638 56.100 -0.144 0.000 0.930 14 R CB 2.002 32.215 30.300 -0.145 0.000 1.223 14 R HN 0.815 nan 8.270 nan 0.000 0.441 15 Q N 2.603 122.232 119.800 -0.286 0.000 2.337 15 Q HA 0.385 4.731 4.340 0.009 0.000 0.266 15 Q C -1.073 174.698 176.000 -0.382 0.000 1.023 15 Q CA -0.996 54.640 55.803 -0.279 0.000 0.829 15 Q CB 2.234 30.897 28.738 -0.126 0.000 1.306 15 Q HN 0.524 nan 8.270 nan 0.000 0.449 16 H N 1.271 120.324 119.070 -0.027 0.000 2.504 16 H HA 0.282 4.844 4.556 0.010 0.000 0.322 16 H C -0.716 174.595 175.328 -0.028 0.000 1.055 16 H CA -0.424 55.597 56.048 -0.045 0.000 1.231 16 H CB 1.240 30.958 29.762 -0.073 0.000 1.417 16 H HN 0.274 nan 8.280 nan 0.000 0.472 17 V N 5.679 125.595 119.914 0.003 0.000 2.364 17 V HA 0.173 4.299 4.120 0.009 0.000 0.272 17 V C -0.120 175.920 176.094 -0.091 0.000 1.036 17 V CA -0.251 61.957 62.300 -0.154 0.000 0.880 17 V CB -0.196 31.298 31.823 -0.549 0.000 0.991 17 V HN 0.482 nan 8.190 nan 0.000 0.460 18 F N 4.358 124.230 119.950 -0.131 0.000 2.508 18 F HA 0.602 5.133 4.527 0.008 0.000 0.325 18 F C 0.063 175.774 175.800 -0.149 0.000 1.090 18 F CA -0.700 57.236 58.000 -0.106 0.000 0.945 18 F CB 2.052 41.015 39.000 -0.062 0.000 1.156 18 F HN 0.223 nan 8.300 nan 0.000 0.463 19 L N 5.206 126.411 121.223 -0.030 0.000 2.387 19 L HA 0.437 4.783 4.340 0.009 0.000 0.259 19 L C -0.826 176.111 176.870 0.111 0.000 1.050 19 L CA -0.540 54.282 54.840 -0.031 0.000 0.922 19 L CB 0.598 42.549 42.059 -0.180 0.000 1.280 19 L HN 0.326 nan 8.230 nan 0.000 0.449 20 V N 0.330 120.305 119.914 0.101 0.000 3.134 20 V HA 0.328 4.453 4.120 0.009 0.000 0.313 20 V C 0.741 176.850 176.094 0.025 0.000 1.069 20 V CA -0.513 61.813 62.300 0.044 0.000 1.048 20 V CB 1.861 33.666 31.823 -0.029 0.000 1.119 20 V HN 0.621 nan 8.190 nan 0.000 0.461 21 S N -0.268 115.424 115.700 -0.014 0.000 2.593 21 S HA 0.117 4.592 4.470 0.009 0.000 0.269 21 S C 1.092 175.690 174.600 -0.003 0.000 1.334 21 S CA -0.199 58.013 58.200 0.021 0.000 1.015 21 S CB 0.635 63.862 63.200 0.046 0.000 0.912 21 S HN 0.790 nan 8.310 nan 0.000 0.541 22 E N 1.401 121.610 120.200 0.014 0.000 2.031 22 E HA -0.154 4.201 4.350 0.009 0.000 0.193 22 E C 2.192 178.788 176.600 -0.007 0.000 0.994 22 E CA 1.934 58.337 56.400 0.004 0.000 0.800 22 E CB -0.543 29.166 29.700 0.014 0.000 0.752 22 E HN 0.867 nan 8.360 nan 0.000 0.447 23 Y N 0.861 121.162 120.300 0.001 0.000 2.333 23 Y HA 0.018 4.573 4.550 0.009 0.000 0.290 23 Y C 2.586 178.472 175.900 -0.022 0.000 1.144 23 Y CA 1.395 59.494 58.100 -0.002 0.000 1.228 23 Y CB -1.509 36.960 38.460 0.015 0.000 0.985 23 Y HN 0.179 nan 8.280 nan 0.000 0.542 24 L N 1.567 122.762 121.223 -0.047 0.000 2.261 24 L HA -0.131 4.214 4.340 0.009 0.000 0.216 24 L C 2.365 179.184 176.870 -0.085 0.000 1.114 24 L CA 2.863 57.648 54.840 -0.092 0.000 0.777 24 L CB -1.864 40.090 42.059 -0.175 0.000 0.910 24 L HN 0.773 nan 8.230 nan 0.000 0.440 25 K N 1.381 121.744 120.400 -0.063 0.000 2.211 25 K HA -0.088 4.238 4.320 0.009 0.000 0.204 25 K C 0.618 177.190 176.600 -0.045 0.000 1.047 25 K CA 1.306 57.560 56.287 -0.055 0.000 0.935 25 K CB -0.633 31.843 32.500 -0.040 0.000 0.728 25 K HN 0.858 nan 8.250 nan 0.000 0.452 32 K N 1.040 121.437 120.400 -0.004 0.000 2.383 32 K HA 0.731 5.056 4.320 0.009 0.000 0.286 32 K C 0.904 177.500 176.600 -0.005 0.000 1.051 32 K CA 0.986 57.269 56.287 -0.006 0.000 0.974 32 K CB -1.020 31.477 32.500 -0.003 0.000 0.968 32 K HN 2.892 nan 8.250 nan 0.000 0.475 33 N N 1.064 119.757 118.700 -0.012 0.000 2.671 33 N HA -0.114 4.631 4.740 0.009 0.000 0.261 33 N C 1.466 176.969 175.510 -0.010 0.000 1.053 33 N CA 1.627 54.668 53.050 -0.015 0.000 0.732 33 N CB -1.741 36.742 38.487 -0.008 0.000 0.887 33 N HN 1.626 nan 8.380 nan 0.000 0.546 34 G N -0.974 107.816 108.800 -0.018 0.000 2.484 34 G HA2 0.328 4.293 3.960 0.009 0.000 0.218 34 G HA3 0.328 4.293 3.960 0.009 0.000 0.218 34 G C 0.588 175.480 174.900 -0.014 0.000 1.130 34 G CA 0.920 46.015 45.100 -0.007 0.000 0.784 34 G HN 0.643 nan 8.290 nan 0.000 0.543 35 L N 0.818 122.004 121.223 -0.061 0.000 2.334 35 L HA 0.700 5.045 4.340 0.009 0.000 0.275 35 L C 0.157 176.957 176.870 -0.116 0.000 1.036 35 L CA -0.303 54.464 54.840 -0.120 0.000 0.807 35 L CB 1.264 43.190 42.059 -0.222 0.000 1.231 35 L HN 0.367 nan 8.230 nan 0.000 0.438 36 M N 1.414 120.931 119.600 -0.138 0.000 2.365 36 M HA 0.478 4.963 4.480 0.009 0.000 0.288 36 M C -1.875 174.349 176.300 -0.126 0.000 1.152 36 M CA -0.610 54.640 55.300 -0.084 0.000 0.948 36 M CB 2.126 34.749 32.600 0.039 0.000 1.729 36 M HN 0.083 nan 8.290 nan 0.000 0.487 37 F N 1.924 121.906 119.950 0.053 0.000 2.420 37 F HA 0.688 5.219 4.527 0.008 0.000 0.352 37 F C 0.033 175.904 175.800 0.119 0.000 1.108 37 F CA -0.431 57.619 58.000 0.085 0.000 1.162 37 F CB 1.658 40.676 39.000 0.029 0.000 1.118 37 F HN 0.459 nan 8.300 nan 0.000 0.510 38 V N 4.559 124.678 119.914 0.341 0.000 2.735 38 V HA 0.416 4.541 4.120 0.009 0.000 0.310 38 V C -0.847 175.447 176.094 0.333 0.000 1.061 38 V CA -1.052 61.411 62.300 0.272 0.000 0.913 38 V CB 2.105 34.039 31.823 0.185 0.000 1.005 38 V HN 0.708 nan 8.190 nan 0.000 0.428 39 K N 5.599 126.179 120.400 0.299 0.000 2.253 39 K HA 0.671 4.996 4.320 0.009 0.000 0.277 39 K C -1.277 175.609 176.600 0.477 0.000 1.053 39 K CA -0.312 56.205 56.287 0.383 0.000 0.892 39 K CB 0.686 33.389 32.500 0.339 0.000 1.102 39 K HN 0.617 nan 8.250 nan 0.000 0.469 40 L N 3.071 124.532 121.223 0.398 0.000 2.303 40 L HA 0.492 4.838 4.340 0.009 0.000 0.256 40 L C -0.278 176.395 176.870 -0.327 0.000 1.034 40 L CA -1.572 53.315 54.840 0.078 0.000 0.832 40 L CB 1.809 43.832 42.059 -0.060 0.000 1.403 40 L HN 0.338 nan 8.230 nan 0.000 0.419 41 V N -1.320 118.203 119.914 -0.650 0.000 2.811 41 V HA 0.208 4.334 4.120 0.009 0.000 0.302 41 V C -0.111 175.796 176.094 -0.311 0.000 1.063 41 V CA -0.510 61.357 62.300 -0.721 0.000 1.088 41 V CB 0.698 32.043 31.823 -0.798 0.000 0.982 41 V HN 0.760 nan 8.190 nan 0.000 0.485 42 N N 4.203 122.742 118.700 -0.269 0.000 2.408 42 N HA 0.407 5.153 4.740 0.009 0.000 0.257 42 N C -1.842 173.533 175.510 -0.225 0.000 1.064 42 N CA -1.743 51.230 53.050 -0.129 0.000 0.952 42 N CB 1.589 40.010 38.487 -0.110 0.000 1.093 42 N HN 0.474 nan 8.380 nan 0.000 0.490 43 P HA -0.070 nan 4.420 nan 0.000 0.223 43 P C 1.137 178.426 177.300 -0.020 0.000 1.151 43 P CA 0.418 63.458 63.100 -0.099 0.000 0.787 43 P CB 0.151 31.907 31.700 0.094 0.000 0.788 44 C N -0.480 118.783 119.300 -0.062 0.000 2.453 44 C HA -0.075 4.391 4.460 0.009 0.000 0.277 44 C C 2.704 177.661 174.990 -0.055 0.000 1.262 44 C CA 1.963 60.936 59.018 -0.076 0.000 1.718 44 C CB -1.335 26.302 27.740 -0.171 0.000 2.031 44 C HN 0.318 nan 8.230 nan 0.000 0.480 45 S N -1.347 114.309 115.700 -0.074 0.000 2.826 45 S HA 0.516 4.991 4.470 0.009 0.000 0.193 45 S C 1.272 175.847 174.600 -0.041 0.000 0.838 45 S CA 1.074 59.244 58.200 -0.050 0.000 0.844 45 S CB 0.025 63.191 63.200 -0.055 0.000 0.816 45 S HN 1.391 nan 8.310 nan 0.000 0.626 46 G N -0.051 108.692 108.800 -0.094 0.000 2.665 46 G HA2 0.348 4.313 3.960 0.009 0.000 0.220 46 G HA3 0.348 4.313 3.960 0.009 0.000 0.220 46 G C -0.183 174.667 174.900 -0.084 0.000 1.002 46 G CA 0.428 45.460 45.100 -0.114 0.000 0.893 46 G HN 0.933 nan 8.290 nan 0.000 0.586 47 E N 0.164 120.318 120.200 -0.076 0.000 2.285 47 E HA 0.843 5.198 4.350 0.009 0.000 0.254 47 E C 0.794 177.380 176.600 -0.024 0.000 1.011 47 E CA -0.408 55.999 56.400 0.012 0.000 0.873 47 E CB 0.297 30.014 29.700 0.027 0.000 1.229 47 E HN 1.531 nan 8.360 nan 0.000 0.422 48 G N -1.139 107.769 108.800 0.179 0.000 2.398 48 G HA2 0.575 4.540 3.960 0.009 0.000 0.246 48 G HA3 0.575 4.540 3.960 0.009 0.000 0.246 48 G C -0.024 174.937 174.900 0.102 0.000 1.289 48 G CA 0.751 46.008 45.100 0.261 0.000 0.869 48 G HN 1.409 nan 8.290 nan 0.000 0.543 49 A N 2.615 125.497 122.820 0.105 0.000 2.488 49 A HA 0.591 4.917 4.320 0.009 0.000 0.298 49 A C -0.435 177.178 177.584 0.048 0.000 1.044 49 A CA -0.703 51.342 52.037 0.013 0.000 0.693 49 A CB 1.214 20.168 19.000 -0.076 0.000 1.272 49 A HN 0.583 nan 8.150 nan 0.000 0.402 50 I N 1.888 122.441 120.570 -0.029 0.000 2.474 50 I HA 0.332 4.507 4.170 0.009 0.000 0.287 50 I C -0.522 175.549 176.117 -0.077 0.000 1.048 50 I CA 0.222 61.569 61.300 0.078 0.000 1.383 50 I CB -0.292 37.776 38.000 0.113 0.000 1.412 50 I HN 0.618 nan 8.210 nan 0.000 0.531 51 Y N 4.924 125.389 120.300 0.276 0.000 2.576 51 Y HA 0.554 5.110 4.550 0.010 0.000 0.346 51 Y C -0.397 175.695 175.900 0.320 0.000 1.018 51 Y CA -1.035 57.240 58.100 0.292 0.000 1.050 51 Y CB 2.187 40.793 38.460 0.243 0.000 1.280 51 Y HN 0.385 nan 8.280 nan 0.000 0.474 52 L N 2.864 124.352 121.223 0.440 0.000 2.319 52 L HA 0.539 4.884 4.340 0.009 0.000 0.281 52 L C -1.828 175.210 176.870 0.281 0.000 1.005 52 L CA -0.424 54.513 54.840 0.161 0.000 0.828 52 L CB 0.412 42.407 42.059 -0.106 0.000 1.227 52 L HN 0.542 nan 8.230 nan 0.000 0.415 53 F N 4.727 124.719 119.950 0.071 0.000 2.427 53 F HA 0.471 5.004 4.527 0.010 0.000 0.346 53 F C -0.021 175.800 175.800 0.036 0.000 1.120 53 F CA -0.422 57.636 58.000 0.096 0.000 1.033 53 F CB 1.079 40.117 39.000 0.063 0.000 1.126 53 F HN 0.639 nan 8.300 nan 0.000 0.462 54 N N 5.555 124.024 118.700 -0.385 0.000 2.485 54 N HA 0.317 5.063 4.740 0.009 0.000 0.243 54 N C 0.648 175.984 175.510 -0.289 0.000 0.987 54 N CA 0.138 53.055 53.050 -0.222 0.000 0.940 54 N CB 1.438 39.858 38.487 -0.111 0.000 1.122 54 N HN 0.776 nan 8.380 nan 0.000 0.509 55 M N 2.078 121.702 119.600 0.041 0.000 2.132 55 M HA -0.023 4.463 4.480 0.009 0.000 0.263 55 M C 2.774 179.109 176.300 0.058 0.000 1.065 55 M CA 2.144 57.552 55.300 0.180 0.000 1.122 55 M CB -2.042 30.683 32.600 0.209 0.000 1.365 55 M HN 0.897 nan 8.290 nan 0.000 0.411 56 C N 0.461 119.767 119.300 0.010 0.000 2.403 56 C HA 0.343 4.808 4.460 0.009 0.000 0.279 56 C C 2.545 177.528 174.990 -0.013 0.000 1.269 56 C CA 2.961 61.978 59.018 -0.001 0.000 1.774 56 C CB -1.672 26.061 27.740 -0.011 0.000 1.993 56 C HN 1.344 nan 8.230 nan 0.000 0.496 57 L N -2.272 118.926 121.223 -0.043 0.000 3.086 57 L HA 0.423 4.769 4.340 0.009 0.000 0.274 57 L C 0.970 177.790 176.870 -0.083 0.000 1.184 57 L CA 0.927 55.739 54.840 -0.047 0.000 1.002 57 L CB -1.017 41.020 42.059 -0.037 0.000 1.383 57 L HN 0.533 nan 8.230 nan 0.000 0.582 58 Q N 0.218 119.936 119.800 -0.137 0.000 2.449 58 Q HA -0.216 4.129 4.340 0.009 0.000 0.351 58 Q C -0.420 175.375 176.000 -0.340 0.000 1.456 58 Q CA 0.940 56.619 55.803 -0.207 0.000 0.951 58 Q CB -1.341 27.408 28.738 0.018 0.000 1.153 58 Q HN 0.913 nan 8.270 nan 0.000 0.341 59 Q N 0.247 119.697 119.800 -0.583 0.000 2.345 59 Q HA 0.812 5.157 4.340 0.009 0.000 0.268 59 Q C -1.162 174.526 176.000 -0.520 0.000 1.054 59 Q CA -0.705 54.844 55.803 -0.424 0.000 0.835 59 Q CB 1.814 30.450 28.738 -0.169 0.000 1.339 59 Q HN 0.427 nan 8.270 nan 0.000 0.447 60 L N 2.497 123.525 121.223 -0.324 0.000 2.362 60 L HA 0.694 5.039 4.340 0.009 0.000 0.275 60 L C -1.802 174.967 176.870 -0.169 0.000 0.998 60 L CA -0.074 54.727 54.840 -0.064 0.000 0.820 60 L CB 0.997 43.087 42.059 0.051 0.000 1.270 60 L HN 0.601 nan 8.230 nan 0.000 0.415 61 F N 1.651 121.703 119.950 0.171 0.000 2.588 61 F HA 0.552 5.084 4.527 0.009 0.000 0.314 61 F C -0.395 175.609 175.800 0.341 0.000 1.069 61 F CA -0.646 57.475 58.000 0.203 0.000 0.931 61 F CB 2.078 41.158 39.000 0.134 0.000 1.260 61 F HN 0.500 nan 8.300 nan 0.000 0.465 62 E N 0.533 121.009 120.200 0.461 0.000 2.183 62 E HA 0.663 5.018 4.350 0.009 0.000 0.271 62 E C -1.719 175.006 176.600 0.208 0.000 0.919 62 E CA -0.960 55.596 56.400 0.259 0.000 0.781 62 E CB 2.147 31.977 29.700 0.216 0.000 1.140 62 E HN 0.301 nan 8.360 nan 0.000 0.402 63 V N 3.724 123.692 119.914 0.089 0.000 2.364 63 V HA 0.268 4.393 4.120 0.009 0.000 0.272 63 V C -0.032 176.110 176.094 0.081 0.000 1.036 63 V CA -0.645 61.764 62.300 0.181 0.000 0.880 63 V CB 0.673 32.671 31.823 0.293 0.000 0.991 63 V HN 0.612 nan 8.190 nan 0.000 0.460 64 K N 3.635 124.118 120.400 0.138 0.000 2.221 64 K HA 0.695 5.021 4.320 0.009 0.000 0.258 64 K C -0.766 175.912 176.600 0.131 0.000 0.944 64 K CA -0.555 55.786 56.287 0.090 0.000 0.823 64 K CB 2.604 35.150 32.500 0.076 0.000 1.113 64 K HN 0.579 nan 8.250 nan 0.000 0.431 65 V N -0.020 119.900 119.914 0.010 0.000 2.555 65 V HA 0.530 4.655 4.120 0.009 0.000 0.302 65 V C -0.546 175.575 176.094 0.045 0.000 1.038 65 V CA -1.105 61.142 62.300 -0.088 0.000 0.887 65 V CB 1.266 32.862 31.823 -0.377 0.000 0.991 65 V HN 0.639 nan 8.190 nan 0.000 0.434 66 F N 3.995 123.950 119.950 0.008 0.000 2.421 66 F HA 0.683 5.215 4.527 0.009 0.000 0.358 66 F C 0.051 175.799 175.800 -0.087 0.000 1.115 66 F CA -0.152 57.859 58.000 0.017 0.000 1.160 66 F CB 0.889 39.972 39.000 0.139 0.000 1.123 66 F HN 0.696 nan 8.300 nan 0.000 0.508 67 K N 6.202 126.145 120.400 -0.762 0.000 2.507 67 K HA 0.450 4.775 4.320 0.009 0.000 0.252 67 K C -1.569 174.608 176.600 -0.705 0.000 0.943 67 K CA -0.561 55.338 56.287 -0.647 0.000 0.808 67 K CB 1.477 33.781 32.500 -0.328 0.000 1.142 67 K HN 0.956 nan 8.250 nan 0.000 0.426 68 E N 2.399 122.215 120.200 -0.640 0.000 2.343 68 E HA 0.357 4.712 4.350 0.009 0.000 0.278 68 E C -1.042 175.476 176.600 -0.137 0.000 0.910 68 E CA -0.710 55.488 56.400 -0.337 0.000 0.757 68 E CB 1.585 31.121 29.700 -0.273 0.000 1.218 68 E HN 0.520 nan 8.360 nan 0.000 0.435 69 K N 2.312 122.597 120.400 -0.192 0.000 2.414 69 K HA 0.065 4.390 4.320 0.009 0.000 0.272 69 K C -0.793 175.561 176.600 -0.411 0.000 0.993 69 K CA 0.116 56.159 56.287 -0.407 0.000 0.964 69 K CB 0.186 32.323 32.500 -0.604 0.000 0.925 69 K HN 0.592 nan 8.250 nan 0.000 0.487 70 H N 1.728 120.729 119.070 -0.116 0.000 2.905 70 H HA -0.183 4.378 4.556 0.009 0.000 0.331 70 H C -0.700 174.384 175.328 -0.408 0.000 1.078 70 H CA 0.589 56.511 56.048 -0.210 0.000 1.084 70 H CB -1.684 27.950 29.762 -0.214 0.000 1.617 70 H HN 0.578 nan 8.280 nan 0.000 0.383 71 H N -0.041 118.981 119.070 -0.080 0.000 3.046 71 H HA 0.551 5.112 4.556 0.009 0.000 0.363 71 H C -0.467 174.747 175.328 -0.190 0.000 1.203 71 H CA -0.407 55.549 56.048 -0.154 0.000 1.169 71 H CB 2.469 32.123 29.762 -0.180 0.000 1.851 71 H HN 0.346 nan 8.280 nan 0.000 0.546 72 S N 1.115 116.740 115.700 -0.125 0.000 2.537 72 S HA 0.284 4.759 4.470 0.009 0.000 0.270 72 S C -1.245 173.218 174.600 -0.228 0.000 1.142 72 S CA -0.858 57.252 58.200 -0.151 0.000 0.870 72 S CB 1.707 64.835 63.200 -0.120 0.000 1.112 72 S HN 0.418 nan 8.310 nan 0.000 0.466 73 W N 1.528 122.819 121.300 -0.014 0.000 2.516 73 W HA 0.677 5.342 4.660 0.008 0.000 0.343 73 W C -0.805 175.770 176.519 0.093 0.000 1.094 73 W CA -0.596 56.757 57.345 0.014 0.000 1.250 73 W CB 0.761 30.253 29.460 0.053 0.000 1.308 73 W HN 0.411 nan 8.180 nan 0.000 0.588 74 F N 3.141 123.297 119.950 0.343 0.000 2.434 74 F HA 0.433 4.966 4.527 0.009 0.000 0.355 74 F C -0.407 175.485 175.800 0.154 0.000 1.115 74 F CA -1.951 56.161 58.000 0.187 0.000 1.010 74 F CB 0.542 39.622 39.000 0.134 0.000 1.234 74 F HN -0.024 nan 8.300 nan 0.000 0.439 75 I N 5.618 126.343 120.570 0.258 0.000 2.307 75 I HA 0.235 4.410 4.170 0.009 0.000 0.289 75 I C 0.812 176.962 176.117 0.054 0.000 1.021 75 I CA 0.001 61.360 61.300 0.097 0.000 1.224 75 I CB 0.357 38.362 38.000 0.008 0.000 1.376 75 I HN 0.539 nan 8.210 nan 0.000 0.470 76 N N 4.315 123.038 118.700 0.038 0.000 1.691 76 N HA -0.302 4.443 4.740 0.009 0.000 0.146 76 N C 0.450 175.940 175.510 -0.034 0.000 0.436 76 N CA 1.640 54.691 53.050 0.003 0.000 1.237 76 N CB -0.450 38.032 38.487 -0.009 0.000 1.356 76 N HN 0.607 nan 8.380 nan 0.000 0.422 77 Q N 1.589 121.363 119.800 -0.043 0.000 2.302 77 Q HA 0.358 4.703 4.340 0.009 0.000 0.332 77 Q C -0.109 175.853 176.000 -0.062 0.000 0.913 77 Q CA -0.027 55.730 55.803 -0.076 0.000 1.098 77 Q CB 0.530 29.232 28.738 -0.060 0.000 1.236 77 Q HN 0.571 nan 8.270 nan 0.000 0.436 78 S N -1.847 113.833 115.700 -0.033 0.000 2.720 78 S HA 0.805 5.281 4.470 0.009 0.000 0.287 78 S C -0.487 174.180 174.600 0.112 0.000 1.168 78 S CA -0.725 57.486 58.200 0.019 0.000 0.832 78 S CB 2.102 65.320 63.200 0.030 0.000 1.166 78 S HN -0.069 nan 8.310 nan 0.000 0.493 79 V N 1.405 121.420 119.914 0.167 0.000 2.638 79 V HA 0.653 4.778 4.120 0.009 0.000 0.306 79 V C -1.191 175.028 176.094 0.208 0.000 1.052 79 V CA -0.496 61.982 62.300 0.297 0.000 0.885 79 V CB 1.537 33.547 31.823 0.311 0.000 0.999 79 V HN 0.929 nan 8.190 nan 0.000 0.424 80 Q N 2.231 122.180 119.800 0.249 0.000 2.368 80 Q HA 0.395 4.740 4.340 0.009 0.000 0.263 80 Q C 1.044 177.149 176.000 0.175 0.000 1.009 80 Q CA 0.229 56.155 55.803 0.206 0.000 0.818 80 Q CB 1.869 30.768 28.738 0.267 0.000 1.239 80 Q HN 0.942 nan 8.270 nan 0.000 0.464 81 S N 2.178 117.944 115.700 0.109 0.000 2.383 81 S HA -0.156 4.319 4.470 0.009 0.000 0.229 81 S C 1.605 176.242 174.600 0.062 0.000 1.030 81 S CA 1.124 59.365 58.200 0.069 0.000 1.002 81 S CB -0.839 62.390 63.200 0.048 0.000 0.829 81 S HN 0.743 nan 8.310 nan 0.000 0.467 82 G N 1.763 110.622 108.800 0.097 0.000 2.900 82 G HA2 0.146 4.111 3.960 0.009 0.000 0.212 82 G HA3 0.146 4.111 3.960 0.009 0.000 0.212 82 G C 1.343 176.278 174.900 0.058 0.000 1.359 82 G CA 1.182 46.344 45.100 0.103 0.000 0.800 82 G HN 1.731 nan 8.290 nan 0.000 0.680 83 G N -1.448 107.413 108.800 0.102 0.000 2.195 83 G HA2 -0.228 3.737 3.960 0.009 0.000 0.246 83 G HA3 -0.228 3.737 3.960 0.009 0.000 0.246 83 G C 0.486 175.313 174.900 -0.121 0.000 0.984 83 G CA 0.369 45.255 45.100 -0.357 0.000 0.633 83 G HN 0.838 nan 8.290 nan 0.000 0.525 84 L N 0.286 121.612 121.223 0.173 0.000 2.456 84 L HA 0.650 4.995 4.340 0.009 0.000 0.272 84 L C 0.392 177.503 176.870 0.401 0.000 1.189 84 L CA -0.644 54.295 54.840 0.164 0.000 0.846 84 L CB 0.691 42.748 42.059 -0.002 0.000 1.111 84 L HN 0.137 nan 8.230 nan 0.000 0.475 85 L N 3.060 124.455 121.223 0.287 0.000 2.372 85 L HA 0.425 4.770 4.340 0.009 0.000 0.274 85 L C -0.326 176.428 176.870 -0.192 0.000 0.988 85 L CA -0.012 54.915 54.840 0.144 0.000 0.833 85 L CB 0.906 43.083 42.059 0.197 0.000 1.236 85 L HN 0.432 nan 8.230 nan 0.000 0.410 86 H N 4.704 123.495 119.070 -0.465 0.000 2.511 86 H HA 0.386 4.947 4.556 0.008 0.000 0.346 86 H C -1.243 173.681 175.328 -0.674 0.000 1.128 86 H CA -0.025 55.653 56.048 -0.617 0.000 1.342 86 H CB 1.200 30.121 29.762 -1.401 0.000 1.470 86 H HN 0.458 nan 8.280 nan 0.000 0.546 87 F N 0.149 120.095 119.950 -0.007 0.000 2.539 87 F HA 0.314 4.846 4.527 0.008 0.000 0.328 87 F C 0.111 176.027 175.800 0.193 0.000 1.148 87 F CA -0.826 57.233 58.000 0.100 0.000 0.940 87 F CB 1.510 40.556 39.000 0.076 0.000 1.194 87 F HN 0.561 nan 8.300 nan 0.000 0.438 88 A N 2.747 125.800 122.820 0.387 0.000 2.923 88 A HA 0.450 4.775 4.320 0.009 0.000 0.306 88 A C 0.202 177.984 177.584 0.330 0.000 1.542 88 A CA -0.214 52.018 52.037 0.324 0.000 1.225 88 A CB -0.309 18.793 19.000 0.170 0.000 1.147 88 A HN 0.606 nan 8.150 nan 0.000 0.542 89 T N 2.722 117.521 114.554 0.409 0.000 2.867 89 T HA 0.584 4.940 4.350 0.009 0.000 0.282 89 T C -2.865 172.098 174.700 0.438 0.000 1.000 89 T CA -2.044 60.293 62.100 0.396 0.000 1.042 89 T CB 0.791 69.812 68.868 0.256 0.000 0.973 89 T HN 0.284 nan 8.240 nan 0.000 0.465 90 P HA 0.327 nan 4.420 nan 0.000 0.271 90 P C -1.226 176.080 177.300 0.010 0.000 1.218 90 P CA -0.397 62.663 63.100 -0.067 0.000 0.780 90 P CB 0.760 32.334 31.700 -0.210 0.000 0.901 91 V N 1.980 121.889 119.914 -0.008 0.000 2.735 91 V HA 0.317 4.443 4.120 0.009 0.000 0.310 91 V C -0.857 175.277 176.094 0.067 0.000 1.061 91 V CA -0.831 61.520 62.300 0.085 0.000 0.913 91 V CB 2.047 34.016 31.823 0.243 0.000 1.005 91 V HN 0.420 nan 8.190 nan 0.000 0.428 92 D N 6.509 127.002 120.400 0.155 0.000 2.343 92 D HA 0.362 5.007 4.640 0.009 0.000 0.255 92 D C -1.680 174.691 176.300 0.118 0.000 1.187 92 D CA -1.498 52.574 54.000 0.120 0.000 0.875 92 D CB 1.963 42.858 40.800 0.158 0.000 1.136 92 D HN 0.331 nan 8.370 nan 0.000 0.469 93 P HA -0.120 nan 4.420 nan 0.000 0.225 93 P C 1.483 178.743 177.300 -0.067 0.000 1.148 93 P CA 0.206 63.300 63.100 -0.010 0.000 0.779 93 P CB 0.240 31.917 31.700 -0.039 0.000 0.780 94 L N -1.472 119.622 121.223 -0.214 0.000 1.990 94 L HA -0.180 4.165 4.340 0.009 0.000 0.213 94 L C 2.210 178.919 176.870 -0.269 0.000 1.072 94 L CA 2.080 56.662 54.840 -0.431 0.000 0.755 94 L CB -1.833 39.665 42.059 -0.936 0.000 0.889 94 L HN 0.013 nan 8.230 nan 0.000 0.432 95 F N -1.015 118.976 119.950 0.068 0.000 2.154 95 F HA -0.271 4.259 4.527 0.006 0.000 0.301 95 F C 2.464 178.313 175.800 0.083 0.000 1.087 95 F CA 0.765 58.849 58.000 0.140 0.000 1.274 95 F CB -0.844 38.281 39.000 0.209 0.000 1.009 95 F HN 0.030 nan 8.300 nan 0.000 0.485 96 L N -0.477 120.871 121.223 0.209 0.000 2.072 96 L HA -0.128 4.218 4.340 0.009 0.000 0.205 96 L C 2.294 179.253 176.870 0.148 0.000 1.079 96 L CA 1.349 56.261 54.840 0.120 0.000 0.752 96 L CB -0.990 41.083 42.059 0.023 0.000 0.906 96 L HN 0.138 nan 8.230 nan 0.000 0.436 97 L N -0.795 120.465 121.223 0.062 0.000 2.017 97 L HA -0.213 4.133 4.340 0.009 0.000 0.208 97 L C 2.676 179.570 176.870 0.040 0.000 1.073 97 L CA 1.331 56.193 54.840 0.037 0.000 0.745 97 L CB -1.330 40.675 42.059 -0.089 0.000 0.894 97 L HN 0.199 nan 8.230 nan 0.000 0.432 98 L N -0.711 120.503 121.223 -0.014 0.000 2.034 98 L HA -0.326 4.020 4.340 0.009 0.000 0.217 98 L C 2.651 179.475 176.870 -0.077 0.000 1.077 98 L CA 1.977 56.788 54.840 -0.049 0.000 0.769 98 L CB -0.686 41.387 42.059 0.022 0.000 0.890 98 L HN 0.375 nan 8.230 nan 0.000 0.435 99 H N -1.864 117.141 119.070 -0.108 0.000 2.289 99 H HA -0.264 4.311 4.556 0.031 0.000 0.296 99 H C 1.978 177.130 175.328 -0.294 0.000 1.091 99 H CA 2.386 58.296 56.048 -0.230 0.000 1.274 99 H CB -0.286 29.285 29.762 -0.320 0.000 1.364 99 H HN 0.397 nan 8.280 nan 0.000 0.490 100 Y N -1.064 119.194 120.300 -0.070 0.000 2.439 100 Y HA -0.037 4.507 4.550 -0.011 0.000 0.292 100 Y C 2.185 178.000 175.900 -0.142 0.000 1.130 100 Y CA 0.368 58.402 58.100 -0.109 0.000 1.254 100 Y CB -0.073 38.372 38.460 -0.026 0.000 1.000 100 Y HN 0.200 nan 8.280 nan 0.000 0.554 101 L N -0.567 120.627 121.223 -0.049 0.000 2.109 101 L HA -0.141 4.204 4.340 0.009 0.000 0.207 101 L C 2.042 178.775 176.870 -0.229 0.000 1.086 101 L CA 1.481 56.263 54.840 -0.097 0.000 0.760 101 L CB -0.587 41.418 42.059 -0.090 0.000 0.910 101 L HN 0.179 nan 8.230 nan 0.000 0.437 102 I N -0.396 119.920 120.570 -0.423 0.000 2.252 102 I HA -0.268 3.907 4.170 0.009 0.000 0.245 102 I C 2.827 178.811 176.117 -0.222 0.000 1.102 102 I CA 1.426 62.470 61.300 -0.427 0.000 1.385 102 I CB -0.740 36.989 38.000 -0.451 0.000 1.064 102 I HN 0.211 nan 8.210 nan 0.000 0.414 103 K N 1.075 121.332 120.400 -0.238 0.000 2.147 103 K HA 0.012 4.338 4.320 0.009 0.000 0.205 103 K C 2.163 178.729 176.600 -0.057 0.000 1.049 103 K CA 1.661 57.852 56.287 -0.160 0.000 0.936 103 K CB -1.186 31.200 32.500 -0.190 0.000 0.722 103 K HN 0.504 nan 8.250 nan 0.000 0.446 104 A N 1.210 124.013 122.820 -0.028 0.000 2.081 104 A HA 0.089 4.414 4.320 0.009 0.000 0.214 104 A C 2.041 179.644 177.584 0.031 0.000 1.158 104 A CA 1.444 53.490 52.037 0.016 0.000 0.724 104 A CB -0.263 18.759 19.000 0.037 0.000 0.826 104 A HN 0.725 nan 8.150 nan 0.000 0.463 105 D N -0.115 120.305 120.400 0.034 0.000 2.149 105 D HA -0.211 4.435 4.640 0.009 0.000 0.198 105 D C 1.795 178.134 176.300 0.065 0.000 0.990 105 D CA 1.729 55.785 54.000 0.092 0.000 0.839 105 D CB -0.040 40.868 40.800 0.179 0.000 0.948 105 D HN 0.440 nan 8.370 nan 0.000 0.460 106 K N 0.010 120.430 120.400 0.033 0.000 1.967 106 K HA -0.053 4.272 4.320 0.009 0.000 0.212 106 K C 0.948 177.563 176.600 0.025 0.000 1.044 106 K CA 1.566 57.869 56.287 0.026 0.000 0.942 106 K CB -0.361 32.145 32.500 0.009 0.000 0.726 106 K HN 0.244 nan 8.250 nan 0.000 0.440 107 E N 1.323 121.535 120.200 0.020 0.000 2.081 107 E HA 0.318 4.673 4.350 0.009 0.000 0.270 107 E C 0.467 177.081 176.600 0.024 0.000 1.180 107 E CA 0.183 56.595 56.400 0.020 0.000 0.926 107 E CB -1.139 28.571 29.700 0.017 0.000 1.035 107 E HN 0.541 nan 8.360 nan 0.000 0.418 108 G N 1.416 110.230 108.800 0.023 0.000 2.601 108 G HA2 -0.127 3.839 3.960 0.009 0.000 0.261 108 G HA3 -0.127 3.839 3.960 0.009 0.000 0.261 108 G C 0.151 175.070 174.900 0.031 0.000 1.289 108 G CA 0.445 45.559 45.100 0.023 0.000 0.920 108 G HN 1.080 nan 8.290 nan 0.000 0.571 109 K N -2.657 117.759 120.400 0.028 0.000 2.548 109 K HA 0.709 5.034 4.320 0.009 0.000 0.282 109 K C 0.274 176.891 176.600 0.028 0.000 1.006 109 K CA 0.722 57.029 56.287 0.034 0.000 0.892 109 K CB 1.024 33.541 32.500 0.028 0.000 1.499 109 K HN 2.307 nan 8.250 nan 0.000 0.433 110 F N 1.092 121.062 119.950 0.032 0.000 2.351 110 F HA -0.145 4.387 4.527 0.009 0.000 0.299 110 F C -0.833 174.984 175.800 0.028 0.000 1.069 110 F CA 0.572 58.585 58.000 0.021 0.000 1.077 110 F CB -1.749 37.245 39.000 -0.011 0.000 1.431 110 F HN 0.206 nan 8.300 nan 0.000 0.798 111 Q N 3.106 122.941 119.800 0.059 0.000 2.365 111 Q HA 0.595 4.940 4.340 0.009 0.000 0.269 111 Q C -2.679 173.379 176.000 0.096 0.000 1.061 111 Q CA -1.680 54.158 55.803 0.059 0.000 0.816 111 Q CB 2.786 31.555 28.738 0.052 0.000 1.325 111 Q HN 0.524 nan 8.270 nan 0.000 0.446 112 P HA 0.081 nan 4.420 nan 0.000 0.274 112 P C 0.929 178.274 177.300 0.075 0.000 1.246 112 P CA -0.547 62.622 63.100 0.115 0.000 0.795 112 P CB 0.745 32.485 31.700 0.066 0.000 1.006 113 L N 1.095 122.351 121.223 0.055 0.000 2.089 113 L HA -0.257 4.089 4.340 0.009 0.000 0.213 113 L C 2.517 179.361 176.870 -0.044 0.000 1.079 113 L CA 2.717 57.535 54.840 -0.037 0.000 0.758 113 L CB -2.540 39.465 42.059 -0.090 0.000 0.891 113 L HN 0.521 nan 8.230 nan 0.000 0.433 114 D N -0.541 119.845 120.400 -0.024 0.000 2.133 114 D HA -0.255 4.390 4.640 0.009 0.000 0.192 114 D C 1.974 178.255 176.300 -0.033 0.000 1.001 114 D CA 2.073 56.054 54.000 -0.031 0.000 0.844 114 D CB -0.379 40.412 40.800 -0.015 0.000 0.944 114 D HN 0.640 nan 8.370 nan 0.000 0.447 115 Q N -0.947 118.845 119.800 -0.014 0.000 2.396 115 Q HA 0.454 4.800 4.340 0.009 0.000 0.209 115 Q C 2.583 178.581 176.000 -0.003 0.000 0.906 115 Q CA 0.719 56.518 55.803 -0.007 0.000 0.927 115 Q CB 0.645 29.387 28.738 0.006 0.000 1.069 115 Q HN 0.567 nan 8.270 nan 0.000 0.523 116 V N 0.253 120.165 119.914 -0.004 0.000 2.488 116 V HA 0.002 4.127 4.120 0.009 0.000 0.246 116 V C 1.258 177.347 176.094 -0.009 0.000 1.046 116 V CA 1.115 63.422 62.300 0.011 0.000 1.053 116 V CB 0.151 31.986 31.823 0.021 0.000 0.679 116 V HN 0.081 nan 8.190 nan 0.000 0.458 117 V N 3.064 122.914 119.914 -0.106 0.000 2.184 117 V HA 0.478 4.603 4.120 0.009 0.000 0.262 117 V C -0.233 175.663 176.094 -0.330 0.000 1.209 117 V CA -0.403 61.712 62.300 -0.309 0.000 1.070 117 V CB 0.129 31.752 31.823 -0.333 0.000 1.244 117 V HN 0.487 nan 8.190 nan 0.000 0.477 118 V N -0.640 119.144 119.914 -0.216 0.000 2.789 118 V HA 0.822 4.947 4.120 0.009 0.000 0.311 118 V C -1.112 175.019 176.094 0.061 0.000 1.073 118 V CA -0.586 61.660 62.300 -0.090 0.000 0.921 118 V CB 2.620 34.434 31.823 -0.015 0.000 1.009 118 V HN 0.505 nan 8.190 nan 0.000 0.426 119 D N 2.801 123.255 120.400 0.089 0.000 2.861 119 D HA 0.238 4.883 4.640 0.009 0.000 0.216 119 D C 0.079 176.468 176.300 0.149 0.000 1.323 119 D CA -0.353 53.786 54.000 0.232 0.000 0.917 119 D CB 2.480 43.540 40.800 0.433 0.000 1.582 119 D HN 0.638 nan 8.370 nan 0.000 0.576 120 N N 2.083 120.857 118.700 0.123 0.000 2.216 120 N HA -0.082 4.663 4.740 0.009 0.000 0.183 120 N C 1.655 177.189 175.510 0.040 0.000 1.017 120 N CA 1.047 54.136 53.050 0.065 0.000 0.861 120 N CB 0.519 39.036 38.487 0.050 0.000 0.986 120 N HN 0.268 nan 8.380 nan 0.000 0.428 121 V N -0.180 119.778 119.914 0.073 0.000 2.379 121 V HA -0.041 4.084 4.120 0.009 0.000 0.245 121 V C 0.415 176.333 176.094 -0.293 0.000 1.044 121 V CA 1.158 63.410 62.300 -0.080 0.000 1.036 121 V CB -0.444 31.390 31.823 0.017 0.000 0.664 121 V HN 0.085 nan 8.190 nan 0.000 0.453 122 F N 1.405 121.405 119.950 0.083 0.000 2.453 122 F HA 0.417 4.945 4.527 0.002 0.000 0.358 122 F C -1.673 174.157 175.800 0.048 0.000 1.129 122 F CA -1.889 56.159 58.000 0.080 0.000 1.200 122 F CB 1.155 40.227 39.000 0.119 0.000 1.431 122 F HN 0.033 nan 8.300 nan 0.000 0.503 123 P HA -0.091 nan 4.420 nan 0.000 0.242 123 P C 0.452 177.761 177.300 0.015 0.000 1.197 123 P CA 0.928 64.055 63.100 0.045 0.000 0.765 123 P CB 0.288 31.994 31.700 0.010 0.000 0.936 124 N N 0.063 118.792 118.700 0.048 0.000 2.449 124 N HA -0.024 4.721 4.740 0.009 0.000 0.191 124 N C 1.414 176.885 175.510 -0.066 0.000 1.161 124 N CA 0.424 53.468 53.050 -0.009 0.000 0.863 124 N CB -0.316 38.189 38.487 0.031 0.000 0.980 124 N HN 0.341 nan 8.380 nan 0.000 0.458 125 C N -0.455 118.805 119.300 -0.068 0.000 2.449 125 C HA 0.112 4.578 4.460 0.009 0.000 0.283 125 C C 2.314 177.168 174.990 -0.226 0.000 1.453 125 C CA -0.458 58.453 59.018 -0.178 0.000 1.779 125 C CB -1.220 26.311 27.740 -0.349 0.000 1.779 125 C HN 0.246 nan 8.230 nan 0.000 0.546 126 I N 1.498 121.960 120.570 -0.181 0.000 2.394 126 I HA -0.108 4.067 4.170 0.009 0.000 0.251 126 I C 2.510 178.515 176.117 -0.186 0.000 1.136 126 I CA 1.239 62.438 61.300 -0.167 0.000 1.425 126 I CB -1.327 36.597 38.000 -0.126 0.000 1.079 126 I HN 0.369 nan 8.210 nan 0.000 0.425 127 L N 0.098 121.165 121.223 -0.259 0.000 2.261 127 L HA -0.210 4.135 4.340 0.009 0.000 0.216 127 L C 2.533 179.260 176.870 -0.238 0.000 1.114 127 L CA 0.819 55.411 54.840 -0.414 0.000 0.777 127 L CB -0.529 41.053 42.059 -0.795 0.000 0.910 127 L HN 0.186 nan 8.230 nan 0.000 0.440 128 L N -1.028 120.101 121.223 -0.156 0.000 2.093 128 L HA -0.206 4.139 4.340 0.009 0.000 0.208 128 L C 2.253 179.084 176.870 -0.065 0.000 1.085 128 L CA 1.447 56.241 54.840 -0.076 0.000 0.755 128 L CB -0.450 41.544 42.059 -0.109 0.000 0.904 128 L HN 0.134 nan 8.230 nan 0.000 0.435 129 L N -0.913 120.253 121.223 -0.095 0.000 2.201 129 L HA -0.184 4.162 4.340 0.009 0.000 0.212 129 L C 2.211 179.058 176.870 -0.040 0.000 1.105 129 L CA 1.460 56.252 54.840 -0.080 0.000 0.775 129 L CB -0.577 41.429 42.059 -0.089 0.000 0.913 129 L HN 0.124 nan 8.230 nan 0.000 0.440 130 K N 0.057 120.445 120.400 -0.020 0.000 2.486 130 K HA 0.094 4.419 4.320 0.009 0.000 0.194 130 K C 0.772 177.429 176.600 0.095 0.000 1.033 130 K CA 0.047 56.355 56.287 0.035 0.000 1.004 130 K CB -0.350 32.172 32.500 0.036 0.000 0.798 130 K HN 0.265 nan 8.250 nan 0.000 0.495 131 L N 2.580 123.855 121.223 0.087 0.000 2.461 131 L HA 0.190 4.535 4.340 0.009 0.000 0.272 131 L C -1.936 174.949 176.870 0.024 0.000 1.197 131 L CA -1.433 53.452 54.840 0.075 0.000 0.836 131 L CB -1.011 41.076 42.059 0.047 0.000 1.105 131 L HN -0.017 nan 8.230 nan 0.000 0.477 132 P HA 0.423 nan 4.420 nan 0.000 0.278 132 P C 0.625 177.922 177.300 -0.004 0.000 1.238 132 P CA 1.000 64.101 63.100 0.002 0.000 0.794 132 P CB 1.161 32.859 31.700 -0.003 0.000 0.955 133 G N 1.775 110.577 108.800 0.003 0.000 2.323 133 G HA2 -0.291 3.675 3.960 0.009 0.000 0.292 133 G HA3 -0.291 3.675 3.960 0.009 0.000 0.292 133 G C 0.551 175.453 174.900 0.002 0.000 1.040 133 G CA 0.240 45.346 45.100 0.011 0.000 0.942 133 G HN 0.540 nan 8.290 nan 0.000 0.506 134 L N 0.059 121.271 121.223 -0.019 0.000 2.043 134 L HA -0.029 4.317 4.340 0.009 0.000 0.212 134 L C 2.623 179.451 176.870 -0.070 0.000 1.075 134 L CA 3.054 57.858 54.840 -0.060 0.000 0.752 134 L CB -0.232 41.778 42.059 -0.081 0.000 0.891 134 L HN 0.595 nan 8.230 nan 0.000 0.432 135 E N -0.488 119.702 120.200 -0.015 0.000 2.058 135 E HA -0.311 4.044 4.350 0.009 0.000 0.194 135 E C 2.284 178.940 176.600 0.093 0.000 0.997 135 E CA 1.958 58.376 56.400 0.029 0.000 0.801 135 E CB -0.051 29.701 29.700 0.088 0.000 0.746 135 E HN 0.527 nan 8.360 nan 0.000 0.450 136 K N 0.703 121.192 120.400 0.149 0.000 2.063 136 K HA -0.150 4.175 4.320 0.009 0.000 0.208 136 K C 2.064 178.791 176.600 0.212 0.000 1.048 136 K CA 1.527 57.949 56.287 0.224 0.000 0.928 136 K CB -0.843 31.732 32.500 0.126 0.000 0.713 136 K HN 0.036 nan 8.250 nan 0.000 0.442 137 L N 0.464 121.741 121.223 0.090 0.000 2.027 137 L HA 0.045 4.390 4.340 0.009 0.000 0.206 137 L C 2.640 179.507 176.870 -0.005 0.000 1.074 137 L CA 1.372 56.224 54.840 0.021 0.000 0.745 137 L CB -1.144 40.855 42.059 -0.100 0.000 0.898 137 L HN 0.320 nan 8.230 nan 0.000 0.433 138 L N -1.429 119.747 121.223 -0.079 0.000 2.187 138 L HA -0.257 4.089 4.340 0.009 0.000 0.213 138 L C 2.481 179.337 176.870 -0.024 0.000 1.100 138 L CA 0.873 55.627 54.840 -0.143 0.000 0.765 138 L CB -0.580 41.266 42.059 -0.355 0.000 0.904 138 L HN 0.340 nan 8.230 nan 0.000 0.437 139 H N -1.281 117.804 119.070 0.025 0.000 2.353 139 H HA -0.203 4.360 4.556 0.011 0.000 0.298 139 H C 2.249 177.526 175.328 -0.085 0.000 1.103 139 H CA 1.854 57.888 56.048 -0.024 0.000 1.293 139 H CB 0.056 29.762 29.762 -0.094 0.000 1.372 139 H HN 0.395 nan 8.280 nan 0.000 0.501 140 H N -1.255 117.822 119.070 0.012 0.000 2.421 140 H HA -0.069 4.491 4.556 0.007 0.000 0.298 140 H C 1.961 177.236 175.328 -0.088 0.000 1.087 140 H CA 1.500 57.507 56.048 -0.068 0.000 1.330 140 H CB 0.342 29.920 29.762 -0.306 0.000 1.388 140 H HN 0.257 nan 8.280 nan 0.000 0.526 141 V N 0.198 120.101 119.914 -0.018 0.000 3.048 141 V HA -0.039 4.087 4.120 0.009 0.000 0.241 141 V C 1.414 177.532 176.094 0.040 0.000 1.129 141 V CA 0.996 63.294 62.300 -0.003 0.000 1.128 141 V CB 0.624 32.399 31.823 -0.080 0.000 0.849 141 V HN 0.420 nan 8.190 nan 0.000 0.475 155 Y N 3.001 123.248 120.300 -0.087 0.000 2.511 155 Y HA 0.401 4.956 4.550 0.009 0.000 0.332 155 Y C -1.077 174.707 175.900 -0.193 0.000 1.177 155 Y CA 0.377 58.442 58.100 -0.058 0.000 1.422 155 Y CB 0.227 38.654 38.460 -0.055 0.000 1.271 155 Y HN 0.525 nan 8.280 nan 0.000 0.550 156 Y N 1.441 121.726 120.300 -0.024 0.000 2.477 156 Y HA 0.614 5.166 4.550 0.003 0.000 0.347 156 Y C 0.144 176.044 175.900 -0.001 0.000 0.981 156 Y CA -0.681 57.404 58.100 -0.025 0.000 1.033 156 Y CB 2.219 40.659 38.460 -0.032 0.000 1.245 156 Y HN 0.920 nan 8.280 nan 0.000 0.455 157 K N 1.963 122.460 120.400 0.161 0.000 2.468 157 K HA 0.482 4.807 4.320 0.009 0.000 0.252 157 K C -1.855 174.832 176.600 0.144 0.000 0.932 157 K CA -0.985 55.377 56.287 0.124 0.000 0.794 157 K CB 1.124 33.657 32.500 0.056 0.000 1.241 157 K HN 0.750 nan 8.250 nan 0.000 0.428 158 Y N 2.317 122.641 120.300 0.040 0.000 2.442 158 Y HA 0.365 4.922 4.550 0.011 0.000 0.330 158 Y C 0.449 176.366 175.900 0.028 0.000 1.129 158 Y CA 0.701 58.818 58.100 0.028 0.000 1.365 158 Y CB 0.853 39.324 38.460 0.018 0.000 1.233 158 Y HN 0.622 nan 8.280 nan 0.000 0.529 159 S N 3.925 119.227 115.700 -0.663 0.000 2.707 159 S HA 0.427 4.902 4.470 0.009 0.000 0.312 159 S C 0.460 174.598 174.600 -0.770 0.000 1.116 159 S CA -0.436 57.424 58.200 -0.567 0.000 1.078 159 S CB 1.479 64.543 63.200 -0.226 0.000 0.997 159 S HN 0.959 nan 8.310 nan 0.000 0.477 160 K N 2.201 122.167 120.400 -0.723 0.000 2.103 160 K HA -0.023 4.302 4.320 0.009 0.000 0.207 160 K C 2.210 178.746 176.600 -0.107 0.000 1.048 160 K CA 2.145 58.228 56.287 -0.341 0.000 0.930 160 K CB -1.913 30.527 32.500 -0.101 0.000 0.716 160 K HN 0.979 nan 8.250 nan 0.000 0.444 161 E N 0.499 120.640 120.200 -0.098 0.000 2.051 161 E HA -0.135 4.220 4.350 0.009 0.000 0.192 161 E C 2.499 179.107 176.600 0.013 0.000 0.991 161 E CA 2.454 58.840 56.400 -0.024 0.000 0.799 161 E CB -1.247 28.437 29.700 -0.027 0.000 0.748 161 E HN 0.798 nan 8.360 nan 0.000 0.449 162 K N 0.391 120.788 120.400 -0.005 0.000 2.057 162 K HA -0.098 4.227 4.320 0.009 0.000 0.206 162 K C 2.593 179.277 176.600 0.141 0.000 1.050 162 K CA 1.993 58.312 56.287 0.053 0.000 0.935 162 K CB -1.510 31.005 32.500 0.024 0.000 0.715 162 K HN 0.479 nan 8.250 nan 0.000 0.439 163 T N 1.575 116.212 114.554 0.139 0.000 2.684 163 T HA -0.110 4.246 4.350 0.009 0.000 0.267 163 T C 2.073 176.968 174.700 0.326 0.000 1.036 163 T CA 1.510 63.779 62.100 0.281 0.000 1.148 163 T CB -0.330 68.727 68.868 0.314 0.000 0.863 163 T HN 0.349 nan 8.240 nan 0.000 0.436 164 L N 0.959 122.305 121.223 0.205 0.000 2.083 164 L HA -0.121 4.224 4.340 0.009 0.000 0.209 164 L C 3.225 180.182 176.870 0.145 0.000 1.083 164 L CA 1.796 56.734 54.840 0.163 0.000 0.752 164 L CB -0.738 41.389 42.059 0.114 0.000 0.899 164 L HN 0.308 nan 8.230 nan 0.000 0.433 165 K N -0.601 119.890 120.400 0.152 0.000 2.097 165 K HA -0.260 4.066 4.320 0.009 0.000 0.205 165 K C 1.647 178.354 176.600 0.178 0.000 1.050 165 K CA 1.523 57.891 56.287 0.136 0.000 0.938 165 K CB -1.534 31.039 32.500 0.121 0.000 0.718 165 K HN 0.578 nan 8.250 nan 0.000 0.442 166 W N 0.660 122.006 121.300 0.078 0.000 2.409 166 W HA 0.037 4.703 4.660 0.011 0.000 0.299 166 W C 1.609 178.152 176.519 0.040 0.000 1.203 166 W CA 1.174 58.567 57.345 0.079 0.000 1.298 166 W CB -0.077 29.436 29.460 0.088 0.000 1.127 166 W HN 0.152 nan 8.180 nan 0.000 0.528 167 L N 1.221 122.350 121.223 -0.156 0.000 2.083 167 L HA -0.175 4.171 4.340 0.009 0.000 0.209 167 L C 2.969 179.706 176.870 -0.222 0.000 1.083 167 L CA 2.216 56.853 54.840 -0.338 0.000 0.752 167 L CB -1.656 40.397 42.059 -0.009 0.000 0.899 167 L HN 0.244 nan 8.230 nan 0.000 0.433 168 E N 0.826 120.978 120.200 -0.079 0.000 2.085 168 E HA -0.276 4.079 4.350 0.009 0.000 0.194 168 E C 2.397 178.948 176.600 -0.081 0.000 0.994 168 E CA 2.081 58.459 56.400 -0.037 0.000 0.801 168 E CB -0.898 28.811 29.700 0.014 0.000 0.743 168 E HN 0.573 nan 8.360 nan 0.000 0.453 169 K N 1.057 121.383 120.400 -0.122 0.000 2.097 169 K HA -0.032 4.293 4.320 0.009 0.000 0.205 169 K C 2.283 178.759 176.600 -0.208 0.000 1.050 169 K CA 1.513 57.726 56.287 -0.124 0.000 0.938 169 K CB -0.315 32.142 32.500 -0.071 0.000 0.718 169 K HN 0.284 nan 8.250 nan 0.000 0.442 170 K N 0.342 120.508 120.400 -0.389 0.000 2.057 170 K HA -0.026 4.300 4.320 0.009 0.000 0.206 170 K C 2.171 178.652 176.600 -0.198 0.000 1.050 170 K CA 1.310 57.367 56.287 -0.383 0.000 0.935 170 K CB -0.513 31.604 32.500 -0.639 0.000 0.715 170 K HN 0.233 nan 8.250 nan 0.000 0.439 171 V N 2.541 122.365 119.914 -0.150 0.000 2.343 171 V HA -0.252 3.873 4.120 0.009 0.000 0.247 171 V C 1.837 177.897 176.094 -0.056 0.000 1.051 171 V CA 1.734 63.990 62.300 -0.073 0.000 1.036 171 V CB -0.561 31.252 31.823 -0.017 0.000 0.654 171 V HN 0.303 nan 8.190 nan 0.000 0.451 172 N N -0.202 118.466 118.700 -0.053 0.000 2.289 172 N HA -0.188 4.557 4.740 0.009 0.000 0.184 172 N C 1.840 177.327 175.510 -0.037 0.000 1.016 172 N CA 1.274 54.306 53.050 -0.030 0.000 0.872 172 N CB -0.281 38.194 38.487 -0.021 0.000 0.973 172 N HN 0.636 nan 8.380 nan 0.000 0.433 173 Q N 0.219 119.981 119.800 -0.063 0.000 2.062 173 Q HA -0.088 4.257 4.340 0.009 0.000 0.196 173 Q C 1.873 177.838 176.000 -0.058 0.000 0.967 173 Q CA 1.741 57.509 55.803 -0.058 0.000 0.832 173 Q CB -0.026 28.666 28.738 -0.077 0.000 0.899 173 Q HN 0.517 nan 8.270 nan 0.000 0.442 174 T N -2.019 112.490 114.554 -0.075 0.000 2.821 174 T HA -0.083 4.272 4.350 0.009 0.000 0.267 174 T C 1.849 176.487 174.700 -0.102 0.000 1.046 174 T CA 1.105 63.156 62.100 -0.083 0.000 1.139 174 T CB -0.652 68.164 68.868 -0.088 0.000 0.871 174 T HN 0.138 nan 8.240 nan 0.000 0.454 175 V N 1.543 121.399 119.914 -0.097 0.000 2.594 175 V HA 0.016 4.142 4.120 0.009 0.000 0.253 175 V C 2.921 178.964 176.094 -0.085 0.000 1.069 175 V CA 1.713 63.935 62.300 -0.129 0.000 1.082 175 V CB -1.152 30.643 31.823 -0.046 0.000 0.680 175 V HN 0.726 nan 8.190 nan 0.000 0.469 176 A N -0.814 121.985 122.820 -0.034 0.000 1.970 176 A HA 0.167 4.492 4.320 0.009 0.000 0.216 176 A C 2.330 179.905 177.584 -0.015 0.000 1.170 176 A CA 1.463 53.501 52.037 0.001 0.000 0.645 176 A CB -0.564 18.439 19.000 0.004 0.000 0.816 176 A HN 0.658 nan 8.150 nan 0.000 0.447 177 A N -0.191 122.602 122.820 -0.044 0.000 1.929 177 A HA 0.082 4.408 4.320 0.009 0.000 0.216 177 A C 2.061 179.608 177.584 -0.061 0.000 1.176 177 A CA 1.213 53.224 52.037 -0.043 0.000 0.628 177 A CB -0.511 18.460 19.000 -0.048 0.000 0.816 177 A HN 0.429 nan 8.150 nan 0.000 0.444 178 L N -0.434 120.716 121.223 -0.122 0.000 2.141 178 L HA -0.161 4.184 4.340 0.009 0.000 0.209 178 L C 3.145 179.951 176.870 -0.107 0.000 1.094 178 L CA 1.584 56.316 54.840 -0.180 0.000 0.763 178 L CB -0.473 41.358 42.059 -0.380 0.000 0.908 178 L HN 0.489 nan 8.230 nan 0.000 0.437 179 K N -0.238 120.145 120.400 -0.029 0.000 2.097 179 K HA -0.118 4.207 4.320 0.009 0.000 0.205 179 K C 1.990 178.639 176.600 0.081 0.000 1.050 179 K CA 1.950 58.323 56.287 0.143 0.000 0.938 179 K CB -1.582 31.035 32.500 0.196 0.000 0.718 179 K HN 0.377 nan 8.250 nan 0.000 0.442 180 T N -0.141 114.434 114.554 0.035 0.000 2.995 180 T HA 0.079 4.435 4.350 0.009 0.000 0.269 180 T C 1.408 176.119 174.700 0.018 0.000 1.091 180 T CA 0.847 62.962 62.100 0.025 0.000 1.128 180 T CB -0.567 68.309 68.868 0.013 0.000 0.891 180 T HN 0.880 nan 8.240 nan 0.000 0.492 181 N N 1.076 119.781 118.700 0.008 0.000 2.823 181 N HA 0.373 5.119 4.740 0.009 0.000 0.324 181 N C -0.348 175.170 175.510 0.014 0.000 1.336 181 N CA -0.777 52.273 53.050 0.001 0.000 0.861 181 N CB 0.223 38.699 38.487 -0.019 0.000 1.157 181 N HN 0.232 nan 8.380 nan 0.000 0.585 182 N N -0.889 117.815 118.700 0.006 0.000 2.509 182 N HA 0.605 5.350 4.740 0.009 0.000 0.287 182 N C -0.749 174.769 175.510 0.013 0.000 1.121 182 N CA 0.358 53.419 53.050 0.018 0.000 0.977 182 N CB 1.124 39.617 38.487 0.011 0.000 1.167 182 N HN 0.882 nan 8.380 nan 0.000 0.476 205 E N 0.821 120.928 120.200 -0.154 0.000 2.204 205 E HA -0.136 4.219 4.350 0.009 0.000 0.194 205 E C 2.259 178.875 176.600 0.026 0.000 0.989 205 E CA 1.786 58.131 56.400 -0.091 0.000 0.824 205 E CB 0.230 29.893 29.700 -0.061 0.000 0.756 205 E HN 0.916 nan 8.360 nan 0.000 0.477 206 E N 1.261 121.469 120.200 0.013 0.000 2.107 206 E HA -0.153 4.203 4.350 0.009 0.000 0.191 206 E C 1.833 178.468 176.600 0.058 0.000 0.982 206 E CA 1.588 58.006 56.400 0.030 0.000 0.809 206 E CB -1.318 28.387 29.700 0.009 0.000 0.756 206 E HN 0.526 nan 8.360 nan 0.000 0.459 207 D N -1.396 119.045 120.400 0.069 0.000 2.219 207 D HA -0.078 4.568 4.640 0.009 0.000 0.205 207 D C 1.881 178.292 176.300 0.185 0.000 0.970 207 D CA 0.958 55.017 54.000 0.099 0.000 0.851 207 D CB -0.746 40.104 40.800 0.084 0.000 0.943 207 D HN 0.671 nan 8.370 nan 0.000 0.488 208 Y N 0.091 120.393 120.300 0.004 0.000 2.274 208 Y HA -0.099 4.457 4.550 0.009 0.000 0.290 208 Y C 2.440 178.348 175.900 0.013 0.000 1.145 208 Y CA 0.426 58.530 58.100 0.007 0.000 1.203 208 Y CB 0.225 38.687 38.460 0.003 0.000 0.984 208 Y HN 0.188 nan 8.280 nan 0.000 0.533 209 I N -0.473 120.185 120.570 0.147 0.000 2.233 209 I HA -0.228 3.947 4.170 0.009 0.000 0.243 209 I C 2.241 178.405 176.117 0.078 0.000 1.093 209 I CA 1.296 62.646 61.300 0.084 0.000 1.380 209 I CB -1.097 36.940 38.000 0.061 0.000 1.067 209 I HN 0.201 nan 8.210 nan 0.000 0.413 210 R N 0.360 120.899 120.500 0.066 0.000 2.092 210 R HA -0.170 4.175 4.340 0.009 0.000 0.231 210 R C 2.506 178.857 176.300 0.085 0.000 1.119 210 R CA 1.778 57.917 56.100 0.064 0.000 0.970 210 R CB -1.168 29.148 30.300 0.027 0.000 0.864 210 R HN 0.572 nan 8.270 nan 0.000 0.440 211 Y N -0.349 119.982 120.300 0.053 0.000 2.242 211 Y HA 0.053 4.608 4.550 0.009 0.000 0.291 211 Y C 2.533 178.430 175.900 -0.004 0.000 1.137 211 Y CA 1.335 59.444 58.100 0.016 0.000 1.181 211 Y CB -0.782 37.670 38.460 -0.014 0.000 0.989 211 Y HN 0.290 nan 8.280 nan 0.000 0.527 212 A N -1.269 121.544 122.820 -0.010 0.000 1.968 212 A HA -0.125 4.201 4.320 0.009 0.000 0.217 212 A C 2.115 179.712 177.584 0.022 0.000 1.169 212 A CA 1.415 53.438 52.037 -0.023 0.000 0.638 212 A CB -1.174 17.802 19.000 -0.039 0.000 0.812 212 A HN 0.841 nan 8.150 nan 0.000 0.446 213 H N -0.108 118.951 119.070 -0.018 0.000 2.357 213 H HA -0.090 4.472 4.556 0.009 0.000 0.301 213 H C 2.247 177.575 175.328 0.000 0.000 1.082 213 H CA 1.726 57.772 56.048 -0.003 0.000 1.342 213 H CB -0.339 29.426 29.762 0.005 0.000 1.389 213 H HN 0.409 nan 8.280 nan 0.000 0.511 214 G N 1.018 109.862 108.800 0.073 0.000 2.422 214 G HA2 -0.211 3.755 3.960 0.009 0.000 0.218 214 G HA3 -0.211 3.755 3.960 0.009 0.000 0.218 214 G C 1.983 176.855 174.900 -0.048 0.000 1.146 214 G CA 0.564 45.674 45.100 0.018 0.000 0.769 214 G HN 0.387 nan 8.290 nan 0.000 0.547 215 L N -0.333 120.868 121.223 -0.035 0.000 2.056 215 L HA 0.087 4.433 4.340 0.009 0.000 0.207 215 L C 2.720 179.602 176.870 0.020 0.000 1.078 215 L CA 0.772 55.600 54.840 -0.019 0.000 0.749 215 L CB -0.111 41.942 42.059 -0.010 0.000 0.901 215 L HN 0.183 nan 8.230 nan 0.000 0.433 216 I N -0.926 119.627 120.570 -0.028 0.000 2.315 216 I HA -0.270 3.906 4.170 0.009 0.000 0.248 216 I C 2.549 178.641 176.117 -0.041 0.000 1.117 216 I CA 1.371 62.661 61.300 -0.018 0.000 1.404 216 I CB -0.177 37.779 38.000 -0.074 0.000 1.071 216 I HN 0.321 nan 8.210 nan 0.000 0.419 217 S N -0.841 114.764 115.700 -0.159 0.000 2.500 217 S HA -0.181 4.294 4.470 0.009 0.000 0.239 217 S C 1.515 176.042 174.600 -0.122 0.000 0.989 217 S CA 1.054 59.166 58.200 -0.147 0.000 0.951 217 S CB -0.407 62.683 63.200 -0.182 0.000 0.759 217 S HN 0.404 nan 8.310 nan 0.000 0.523 218 D N -0.247 120.043 120.400 -0.183 0.000 2.319 218 D HA 0.170 4.815 4.640 0.009 0.000 0.230 218 D C -0.303 175.601 176.300 -0.661 0.000 1.094 218 D CA 0.278 54.058 54.000 -0.366 0.000 0.856 218 D CB 0.172 40.725 40.800 -0.412 0.000 0.915 218 D HN 0.585 nan 8.370 nan 0.000 0.517 219 Y N -1.028 119.136 120.300 -0.227 0.000 2.590 219 Y HA 0.101 4.655 4.550 0.007 0.000 0.263 219 Y C 0.545 176.407 175.900 -0.064 0.000 1.069 219 Y CA -0.350 57.564 58.100 -0.310 0.000 1.242 219 Y CB 0.641 38.545 38.460 -0.927 0.000 1.357 219 Y HN -0.137 nan 8.280 nan 0.000 0.556 220 I N -2.749 117.886 120.570 0.108 0.000 2.646 220 I HA 0.778 4.953 4.170 0.009 0.000 0.299 220 I C -2.922 173.243 176.117 0.079 0.000 1.036 220 I CA -3.382 58.015 61.300 0.161 0.000 1.074 220 I CB 1.245 39.374 38.000 0.215 0.000 1.258 220 I HN -0.256 nan 8.210 nan 0.000 0.430 221 P HA 0.359 nan 4.420 nan 0.000 0.272 221 P C 1.142 178.468 177.300 0.043 0.000 1.230 221 P CA 0.431 63.563 63.100 0.054 0.000 0.788 221 P CB 0.505 32.236 31.700 0.052 0.000 0.949 222 K N 1.384 121.801 120.400 0.029 0.000 2.074 222 K HA -0.240 4.085 4.320 0.009 0.000 0.209 222 K C 1.708 178.333 176.600 0.042 0.000 1.048 222 K CA 2.049 58.354 56.287 0.029 0.000 0.926 222 K CB -1.609 30.903 32.500 0.020 0.000 0.713 222 K HN 0.497 nan 8.250 nan 0.000 0.444 223 E N -0.685 119.541 120.200 0.042 0.000 2.418 223 E HA 0.165 4.521 4.350 0.009 0.000 0.197 223 E C 1.657 178.300 176.600 0.072 0.000 1.026 223 E CA 0.362 56.793 56.400 0.050 0.000 0.862 223 E CB 0.119 29.843 29.700 0.040 0.000 0.799 223 E HN 0.562 nan 8.360 nan 0.000 0.518 224 L N -1.379 119.894 121.223 0.082 0.000 2.537 224 L HA 0.143 4.488 4.340 0.009 0.000 0.224 224 L C 2.168 179.105 176.870 0.111 0.000 1.065 224 L CA 0.841 55.749 54.840 0.112 0.000 0.860 224 L CB -0.058 42.079 42.059 0.129 0.000 1.086 224 L HN 0.121 nan 8.230 nan 0.000 0.482 225 S N 0.166 115.916 115.700 0.084 0.000 2.402 225 S HA -0.250 4.226 4.470 0.009 0.000 0.229 225 S C 1.742 176.425 174.600 0.138 0.000 1.021 225 S CA 1.573 59.811 58.200 0.064 0.000 0.974 225 S CB -0.405 62.812 63.200 0.027 0.000 0.800 225 S HN 0.612 nan 8.310 nan 0.000 0.484 226 D N 0.909 121.380 120.400 0.118 0.000 2.264 226 D HA -0.099 4.547 4.640 0.009 0.000 0.208 226 D C -0.682 175.694 176.300 0.127 0.000 0.966 226 D CA 0.467 54.537 54.000 0.116 0.000 0.864 226 D CB -0.468 40.376 40.800 0.075 0.000 0.933 226 D HN 0.305 nan 8.370 nan 0.000 0.499 227 D N 0.962 121.446 120.400 0.140 0.000 2.325 227 D HA 0.354 5.000 4.640 0.009 0.000 0.251 227 D C 0.482 176.898 176.300 0.193 0.000 1.196 227 D CA -0.020 54.059 54.000 0.132 0.000 0.866 227 D CB 1.587 42.459 40.800 0.121 0.000 1.101 227 D HN 0.249 nan 8.370 nan 0.000 0.476 228 L N 0.000 121.295 121.223 0.121 0.000 2.949 228 L HA 0.000 4.345 4.340 0.009 0.000 0.249 228 L CA 0.000 54.890 54.840 0.083 0.000 0.813 228 L CB 0.000 41.944 42.059 -0.192 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502