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 3hei_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.492 176.600 -0.180 0.000 1.382 1 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 1 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 2 V N 2.860 122.596 119.914 -0.297 0.000 2.409 2 V HA 0.292 4.411 4.120 -0.000 0.000 0.291 2 V C -0.142 175.905 176.094 -0.077 0.000 1.020 2 V CA -0.794 61.320 62.300 -0.309 0.000 0.848 2 V CB 1.675 33.096 31.823 -0.669 0.000 0.990 2 V HN 0.454 nan 8.190 nan 0.000 0.430 3 V N 6.886 126.823 119.914 0.040 0.000 2.455 3 V HA 0.217 4.337 4.120 -0.000 0.000 0.273 3 V C 0.947 177.160 176.094 0.200 0.000 1.045 3 V CA 0.143 62.538 62.300 0.157 0.000 0.976 3 V CB 1.215 33.106 31.823 0.114 0.000 0.993 3 V HN 0.756 nan 8.190 nan 0.000 0.475 4 L N 4.939 126.326 121.223 0.273 0.000 2.408 4 L HA 0.373 4.713 4.340 -0.000 0.000 0.215 4 L C 0.093 177.099 176.870 0.227 0.000 1.081 4 L CA 0.605 55.604 54.840 0.266 0.000 0.840 4 L CB 0.387 42.650 42.059 0.341 0.000 1.002 4 L HN 0.495 nan 8.230 nan 0.000 0.468 5 L N -0.704 120.679 121.223 0.268 0.000 2.549 5 L HA 0.546 4.886 4.340 -0.000 0.000 0.259 5 L C -2.138 174.922 176.870 0.316 0.000 0.934 5 L CA -0.217 54.796 54.840 0.289 0.000 0.865 5 L CB 2.159 44.413 42.059 0.324 0.000 1.352 5 L HN -0.209 nan 8.230 nan 0.000 0.410 6 D N 2.932 123.515 120.400 0.305 0.000 2.323 6 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 6 D C 0.097 176.561 176.300 0.273 0.000 1.347 6 D CA -0.317 53.849 54.000 0.276 0.000 0.988 6 D CB 0.720 41.624 40.800 0.172 0.000 1.314 6 D HN 0.426 nan 8.370 nan 0.000 0.564 7 F N 3.984 124.058 119.950 0.208 0.000 2.113 7 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 7 F C 1.912 177.708 175.800 -0.008 0.000 1.103 7 F CA 1.968 60.008 58.000 0.067 0.000 1.248 7 F CB -0.020 38.998 39.000 0.029 0.000 0.999 7 F HN 0.390 nan 8.300 nan 0.000 0.475 8 A N 0.768 123.561 122.820 -0.045 0.000 1.940 8 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 8 A C 2.392 179.866 177.584 -0.184 0.000 1.176 8 A CA 1.852 53.782 52.037 -0.178 0.000 0.631 8 A CB -1.651 17.373 19.000 0.041 0.000 0.814 8 A HN 0.565 nan 8.150 nan 0.000 0.446 9 A N -0.467 122.304 122.820 -0.082 0.000 2.070 9 A HA 0.215 4.535 4.320 -0.000 0.000 0.220 9 A C 2.247 179.760 177.584 -0.118 0.000 1.159 9 A CA 1.708 53.706 52.037 -0.065 0.000 0.656 9 A CB -0.691 18.308 19.000 -0.002 0.000 0.800 9 A HN 1.083 nan 8.150 nan 0.000 0.453 10 A N -1.378 121.322 122.820 -0.201 0.000 2.206 10 A HA 0.392 4.712 4.320 -0.000 0.000 0.211 10 A C 1.774 179.177 177.584 -0.303 0.000 1.158 10 A CA 1.119 53.026 52.037 -0.218 0.000 0.761 10 A CB -1.025 17.841 19.000 -0.223 0.000 0.801 10 A HN 1.859 nan 8.150 nan 0.000 0.473 11 G N -1.690 106.905 108.800 -0.342 0.000 2.273 11 G HA2 0.124 4.084 3.960 -0.000 0.000 0.280 11 G HA3 0.124 4.084 3.960 -0.000 0.000 0.280 11 G C 1.465 175.983 174.900 -0.638 0.000 1.047 11 G CA 0.879 45.802 45.100 -0.295 0.000 0.869 11 G HN 2.046 nan 8.290 nan 0.000 0.502 12 G N -1.067 107.121 108.800 -1.020 0.000 2.205 12 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.261 12 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.261 12 G C 0.813 175.262 174.900 -0.751 0.000 0.980 12 G CA 1.126 45.288 45.100 -1.563 0.000 0.632 12 G HN 0.905 nan 8.290 nan 0.000 0.533 13 E N -0.449 119.465 120.200 -0.477 0.000 2.502 13 E HA 0.286 4.636 4.350 -0.000 0.000 0.194 13 E C 0.919 177.424 176.600 -0.158 0.000 1.062 13 E CA -0.104 56.147 56.400 -0.249 0.000 0.867 13 E CB 0.420 30.019 29.700 -0.170 0.000 0.888 13 E HN 0.495 nan 8.360 nan 0.000 0.510 14 L N 1.243 122.345 121.223 -0.202 0.000 2.272 14 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 14 L C -0.108 176.728 176.870 -0.056 0.000 1.032 14 L CA -0.581 54.207 54.840 -0.088 0.000 0.810 14 L CB 1.160 43.141 42.059 -0.130 0.000 1.205 14 L HN -0.054 nan 8.230 nan 0.000 0.422 15 G N 4.388 113.249 108.800 0.101 0.000 2.468 15 G HA2 0.348 4.308 3.960 -0.000 0.000 0.315 15 G HA3 0.348 4.308 3.960 -0.000 0.000 0.315 15 G C -1.424 173.722 174.900 0.410 0.000 1.203 15 G CA -0.344 44.883 45.100 0.213 0.000 0.962 15 G HN 0.444 nan 8.290 nan 0.000 0.476 16 W N 2.202 123.649 121.300 0.246 0.000 2.449 16 W HA 0.447 5.107 4.660 -0.000 0.000 0.331 16 W C 0.372 176.883 176.519 -0.014 0.000 1.119 16 W CA -1.690 55.689 57.345 0.056 0.000 1.240 16 W CB 1.331 30.697 29.460 -0.156 0.000 1.251 16 W HN 0.362 nan 8.180 nan 0.000 0.576 17 L N 3.685 125.019 121.223 0.185 0.000 2.490 17 L HA 0.215 4.555 4.340 -0.000 0.000 0.274 17 L C 0.650 177.484 176.870 -0.061 0.000 1.201 17 L CA 0.711 55.577 54.840 0.043 0.000 0.869 17 L CB 0.366 42.396 42.059 -0.048 0.000 1.123 17 L HN 0.514 nan 8.230 nan 0.000 0.484 18 T N 0.929 115.493 114.554 0.016 0.000 2.885 18 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 18 T C -0.898 173.861 174.700 0.098 0.000 1.019 18 T CA -0.742 61.382 62.100 0.040 0.000 1.010 18 T CB 1.600 70.550 68.868 0.137 0.000 1.022 18 T HN 0.784 nan 8.240 nan 0.000 0.466 19 H N 1.018 120.099 119.070 0.018 0.000 2.974 19 H HA 0.557 5.113 4.556 -0.000 0.000 0.366 19 H C -3.091 172.347 175.328 0.183 0.000 1.155 19 H CA -1.620 54.474 56.048 0.078 0.000 1.186 19 H CB 2.178 31.943 29.762 0.004 0.000 1.799 19 H HN 0.453 nan 8.280 nan 0.000 0.541 20 P HA 0.014 nan 4.420 nan 0.000 0.272 20 P C -1.008 176.215 177.300 -0.129 0.000 1.223 20 P CA -0.190 62.552 63.100 -0.598 0.000 0.784 20 P CB 0.212 31.678 31.700 -0.389 0.000 0.923 21 Y N 1.943 122.179 120.300 -0.107 0.000 2.805 21 Y HA 0.174 4.724 4.550 -0.000 0.000 0.331 21 Y C 1.595 177.497 175.900 0.004 0.000 1.241 21 Y CA 1.437 59.536 58.100 -0.001 0.000 1.546 21 Y CB -0.772 37.701 38.460 0.022 0.000 1.248 21 Y HN 0.823 nan 8.280 nan 0.000 0.559 22 G N 4.004 112.344 108.800 -0.765 0.000 2.200 22 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 22 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 22 G C 0.256 174.981 174.900 -0.291 0.000 0.993 22 G CA 0.676 45.389 45.100 -0.645 0.000 0.701 22 G HN 0.665 nan 8.290 nan 0.000 0.524 23 K N -0.671 119.624 120.400 -0.175 0.000 2.221 23 K HA 0.651 4.971 4.320 -0.000 0.000 0.243 23 K C 1.009 177.583 176.600 -0.043 0.000 0.968 23 K CA 0.050 56.276 56.287 -0.102 0.000 0.846 23 K CB 1.664 34.112 32.500 -0.087 0.000 1.141 23 K HN 1.108 nan 8.250 nan 0.000 0.434 24 G N 0.967 109.730 108.800 -0.060 0.000 2.503 24 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 24 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 24 G C -1.205 173.681 174.900 -0.024 0.000 1.179 24 G CA -0.435 44.618 45.100 -0.079 0.000 0.944 24 G HN 0.574 nan 8.290 nan 0.000 0.580 25 W N 2.193 123.497 121.300 0.008 0.000 2.181 25 W HA 0.553 5.213 4.660 -0.000 0.000 0.335 25 W C 0.412 177.007 176.519 0.127 0.000 1.310 25 W CA 0.492 57.868 57.345 0.052 0.000 1.226 25 W CB 0.497 29.962 29.460 0.010 0.000 1.155 25 W HN 0.438 nan 8.180 nan 0.000 0.565 26 D N 1.678 122.329 120.400 0.419 0.000 2.671 26 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 26 D C -1.315 175.168 176.300 0.306 0.000 1.114 26 D CA -0.889 53.304 54.000 0.322 0.000 0.858 26 D CB 2.684 43.574 40.800 0.150 0.000 1.544 26 D HN 0.091 nan 8.370 nan 0.000 0.471 27 L N 2.674 123.975 121.223 0.131 0.000 2.361 27 L HA 0.251 4.591 4.340 -0.000 0.000 0.278 27 L C -0.743 176.108 176.870 -0.032 0.000 1.113 27 L CA 0.252 54.959 54.840 -0.223 0.000 0.849 27 L CB 0.156 42.070 42.059 -0.242 0.000 1.155 27 L HN 0.246 nan 8.230 nan 0.000 0.452 28 M N 4.252 123.835 119.600 -0.029 0.000 2.598 28 M HA 0.487 4.967 4.480 -0.000 0.000 0.317 28 M C -0.554 175.701 176.300 -0.075 0.000 1.179 28 M CA -0.399 54.892 55.300 -0.014 0.000 0.936 28 M CB 1.850 34.451 32.600 0.001 0.000 1.713 28 M HN 0.550 nan 8.290 nan 0.000 0.460 29 Q N 1.089 120.800 119.800 -0.148 0.000 2.342 29 Q HA 0.634 4.974 4.340 -0.000 0.000 0.267 29 Q C -0.875 174.985 176.000 -0.232 0.000 1.038 29 Q CA -0.736 54.855 55.803 -0.353 0.000 0.832 29 Q CB 2.692 31.195 28.738 -0.391 0.000 1.323 29 Q HN 0.554 nan 8.270 nan 0.000 0.448 30 N N 0.810 119.358 118.700 -0.252 0.000 2.934 30 N HA 0.508 5.248 4.740 -0.000 0.000 0.253 30 N C -1.479 173.943 175.510 -0.146 0.000 1.466 30 N CA -0.502 52.460 53.050 -0.147 0.000 0.858 30 N CB 1.744 40.177 38.487 -0.090 0.000 1.459 30 N HN 0.411 nan 8.380 nan 0.000 0.532 31 I N 1.526 122.039 120.570 -0.094 0.000 2.378 31 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 31 I C -0.373 175.711 176.117 -0.055 0.000 0.992 31 I CA -0.373 60.880 61.300 -0.077 0.000 1.154 31 I CB 1.732 39.695 38.000 -0.061 0.000 1.315 31 I HN 0.333 nan 8.210 nan 0.000 0.448 32 M N 6.760 126.331 119.600 -0.047 0.000 2.253 32 M HA 0.373 4.853 4.480 -0.000 0.000 0.314 32 M C -0.110 176.174 176.300 -0.026 0.000 1.019 32 M CA -0.132 55.148 55.300 -0.033 0.000 0.932 32 M CB 0.963 33.547 32.600 -0.026 0.000 1.606 32 M HN 0.569 nan 8.290 nan 0.000 0.430 33 N N 4.027 122.713 118.700 -0.023 0.000 2.714 33 N HA -0.170 4.570 4.740 -0.000 0.000 0.253 33 N C -0.955 174.543 175.510 -0.021 0.000 1.024 33 N CA 1.374 54.412 53.050 -0.020 0.000 0.726 33 N CB -0.742 37.735 38.487 -0.016 0.000 0.908 33 N HN 1.026 nan 8.380 nan 0.000 0.542 34 D N -2.545 117.841 120.400 -0.023 0.000 2.983 34 D HA -0.229 4.411 4.640 -0.000 0.000 0.225 34 D C -0.234 176.051 176.300 -0.025 0.000 1.174 34 D CA 1.107 55.093 54.000 -0.023 0.000 0.831 34 D CB -0.792 39.997 40.800 -0.019 0.000 1.104 34 D HN 0.396 nan 8.370 nan 0.000 0.421 35 M N 0.067 119.650 119.600 -0.029 0.000 2.393 35 M HA 0.369 4.849 4.480 -0.000 0.000 0.316 35 M C -2.422 173.850 176.300 -0.046 0.000 1.087 35 M CA -2.041 53.241 55.300 -0.029 0.000 0.937 35 M CB 2.189 34.776 32.600 -0.020 0.000 1.668 35 M HN -0.327 nan 8.290 nan 0.000 0.438 36 P HA 0.414 nan 4.420 nan 0.000 0.276 36 P C -1.207 176.029 177.300 -0.107 0.000 1.235 36 P CA -0.212 62.827 63.100 -0.102 0.000 0.772 36 P CB 0.135 31.785 31.700 -0.083 0.000 0.871 37 I N 0.270 120.725 120.570 -0.192 0.000 3.042 37 I HA 0.601 4.770 4.170 -0.000 0.000 0.310 37 I C -1.162 174.754 176.117 -0.335 0.000 1.117 37 I CA -1.519 59.701 61.300 -0.133 0.000 1.003 37 I CB 2.058 40.030 38.000 -0.046 0.000 1.228 37 I HN 0.108 nan 8.210 nan 0.000 0.443 38 Y N 3.436 123.679 120.300 -0.095 0.000 2.509 38 Y HA 0.807 5.357 4.550 -0.000 0.000 0.341 38 Y C 0.087 176.031 175.900 0.073 0.000 1.038 38 Y CA -0.771 57.279 58.100 -0.084 0.000 1.089 38 Y CB 2.194 40.520 38.460 -0.224 0.000 1.241 38 Y HN 0.664 nan 8.280 nan 0.000 0.468 39 M N 0.705 120.431 119.600 0.209 0.000 2.471 39 M HA 0.498 4.978 4.480 -0.000 0.000 0.284 39 M C -2.440 173.848 176.300 -0.020 0.000 1.203 39 M CA -0.909 54.496 55.300 0.176 0.000 0.915 39 M CB 2.217 34.890 32.600 0.122 0.000 1.734 39 M HN 0.585 nan 8.290 nan 0.000 0.485 40 Y N 0.891 121.192 120.300 0.002 0.000 2.327 40 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 40 Y C 0.266 176.317 175.900 0.251 0.000 1.035 40 Y CA 0.153 58.293 58.100 0.066 0.000 1.165 40 Y CB 1.744 40.118 38.460 -0.143 0.000 1.181 40 Y HN 0.788 nan 8.280 nan 0.000 0.494 41 S N 3.519 119.485 115.700 0.444 0.000 2.538 41 S HA 0.760 5.230 4.470 -0.000 0.000 0.288 41 S C -1.778 172.839 174.600 0.028 0.000 1.108 41 S CA -0.613 57.711 58.200 0.208 0.000 0.971 41 S CB 1.348 64.612 63.200 0.105 0.000 1.041 41 S HN 0.495 nan 8.310 nan 0.000 0.483 42 V N 4.203 123.926 119.914 -0.317 0.000 2.888 42 V HA 0.750 4.870 4.120 -0.000 0.000 0.309 42 V C -0.996 174.894 176.094 -0.339 0.000 1.114 42 V CA -0.419 61.602 62.300 -0.464 0.000 0.940 42 V CB 1.869 33.051 31.823 -1.067 0.000 1.021 42 V HN 1.075 nan 8.190 nan 0.000 0.426 43 c N 5.509 123.953 118.600 -0.259 0.000 3.181 43 c HA 0.422 4.992 4.570 -0.000 0.000 0.216 43 c C 0.297 174.227 174.090 -0.267 0.000 1.834 43 c CA -0.615 55.572 56.329 -0.237 0.000 1.208 43 c CB -1.362 41.050 42.510 -0.162 0.000 2.103 43 c HN 0.938 nan 8.230 nan 0.000 0.579 44 N N 0.984 119.533 118.700 -0.252 0.000 3.303 44 N HA 0.117 4.857 4.740 -0.000 0.000 0.304 44 N C 1.364 176.741 175.510 -0.222 0.000 1.302 44 N CA -0.129 52.793 53.050 -0.213 0.000 1.213 44 N CB 0.759 39.142 38.487 -0.173 0.000 1.481 44 N HN 0.651 nan 8.380 nan 0.000 0.546 45 V N -2.062 117.662 119.914 -0.317 0.000 3.354 45 V HA 0.082 4.202 4.120 -0.000 0.000 0.258 45 V C 1.731 177.689 176.094 -0.226 0.000 1.159 45 V CA 0.551 62.662 62.300 -0.315 0.000 1.125 45 V CB -0.058 31.413 31.823 -0.587 0.000 0.774 45 V HN 0.424 nan 8.190 nan 0.000 0.464 46 M N 1.725 121.196 119.600 -0.215 0.000 2.388 46 M HA 0.231 4.711 4.480 -0.000 0.000 0.265 46 M C 1.099 177.346 176.300 -0.088 0.000 1.088 46 M CA 0.625 55.846 55.300 -0.131 0.000 1.134 46 M CB -0.579 31.950 32.600 -0.118 0.000 1.384 46 M HN 0.630 nan 8.290 nan 0.000 0.447 47 S N 0.002 115.644 115.700 -0.096 0.000 2.585 47 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 47 S C 0.849 175.412 174.600 -0.061 0.000 1.241 47 S CA -0.644 57.514 58.200 -0.070 0.000 1.041 47 S CB 1.302 64.459 63.200 -0.073 0.000 0.987 47 S HN 0.381 nan 8.310 nan 0.000 0.512 48 G N 1.197 109.973 108.800 -0.040 0.000 2.268 48 G HA2 0.090 4.050 3.960 -0.000 0.000 0.330 48 G HA3 0.090 4.050 3.960 -0.000 0.000 0.330 48 G C -0.470 174.415 174.900 -0.024 0.000 1.413 48 G CA -0.436 44.648 45.100 -0.026 0.000 1.094 48 G HN 0.785 nan 8.290 nan 0.000 0.581 49 D N 0.595 120.990 120.400 -0.009 0.000 2.488 49 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 49 D C 0.303 176.603 176.300 -0.000 0.000 1.138 49 D CA 0.663 54.664 54.000 0.002 0.000 0.873 49 D CB 0.807 41.617 40.800 0.018 0.000 1.183 49 D HN 0.080 nan 8.370 nan 0.000 0.458 50 Q N 1.326 121.126 119.800 0.001 0.000 2.342 50 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 50 Q C -0.937 175.088 176.000 0.040 0.000 1.038 50 Q CA -0.520 55.279 55.803 -0.005 0.000 0.832 50 Q CB 2.337 31.042 28.738 -0.055 0.000 1.323 50 Q HN 0.348 nan 8.270 nan 0.000 0.448 51 D N 1.947 122.396 120.400 0.082 0.000 2.586 51 D HA 0.189 4.829 4.640 -0.000 0.000 0.254 51 D C -1.218 175.252 176.300 0.282 0.000 1.248 51 D CA -0.235 53.876 54.000 0.185 0.000 0.843 51 D CB 0.287 41.238 40.800 0.252 0.000 1.332 51 D HN 0.286 nan 8.370 nan 0.000 0.523 52 N N 1.898 120.697 118.700 0.165 0.000 2.408 52 N HA 0.340 5.080 4.740 -0.000 0.000 0.280 52 N C -0.786 174.963 175.510 0.399 0.000 1.002 52 N CA -0.248 52.958 53.050 0.259 0.000 0.907 52 N CB 1.089 39.584 38.487 0.013 0.000 1.161 52 N HN 0.212 nan 8.380 nan 0.000 0.488 53 W N 1.631 123.104 121.300 0.289 0.000 2.606 53 W HA 0.553 5.213 4.660 -0.000 0.000 0.332 53 W C -0.306 176.149 176.519 -0.108 0.000 1.052 53 W CA -0.725 56.685 57.345 0.109 0.000 1.223 53 W CB 1.064 30.483 29.460 -0.068 0.000 1.383 53 W HN 0.228 nan 8.180 nan 0.000 0.524 54 L N 3.951 125.053 121.223 -0.200 0.000 2.406 54 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 54 L C -0.807 175.848 176.870 -0.358 0.000 0.980 54 L CA -1.018 53.546 54.840 -0.460 0.000 0.831 54 L CB 1.360 42.752 42.059 -1.112 0.000 1.253 54 L HN 0.479 nan 8.230 nan 0.000 0.406 55 R N 2.591 122.856 120.500 -0.393 0.000 2.599 55 R HA 0.603 4.943 4.340 -0.000 0.000 0.295 55 R C -0.487 175.501 176.300 -0.521 0.000 0.963 55 R CA -0.108 55.749 56.100 -0.405 0.000 0.883 55 R CB 1.627 31.669 30.300 -0.430 0.000 1.171 55 R HN 0.879 nan 8.270 nan 0.000 0.450 56 T N 0.845 114.973 114.554 -0.711 0.000 2.748 56 T HA 0.072 4.422 4.350 -0.000 0.000 0.304 56 T C 0.674 175.211 174.700 -0.271 0.000 1.041 56 T CA -0.741 60.655 62.100 -1.173 0.000 1.033 56 T CB 0.349 68.725 68.868 -0.819 0.000 0.995 56 T HN 0.710 nan 8.240 nan 0.000 0.536 57 N N -0.412 118.249 118.700 -0.064 0.000 2.340 57 N HA -0.068 4.672 4.740 -0.000 0.000 0.236 57 N C -0.547 175.070 175.510 0.178 0.000 1.296 57 N CA -0.511 52.693 53.050 0.258 0.000 0.896 57 N CB 0.148 38.831 38.487 0.328 0.000 1.127 57 N HN 0.837 nan 8.380 nan 0.000 0.442 58 W N 0.993 122.228 121.300 -0.108 0.000 2.251 58 W HA 0.286 4.946 4.660 0.000 0.000 0.327 58 W C -0.865 175.403 176.519 -0.419 0.000 1.361 58 W CA -0.365 56.618 57.345 -0.603 0.000 1.234 58 W CB 0.317 29.485 29.460 -0.486 0.000 1.212 58 W HN 0.202 nan 8.180 nan 0.000 0.557 59 V N 8.545 127.795 119.914 -1.107 0.000 2.417 59 V HA 0.114 4.234 4.120 -0.000 0.000 0.291 59 V C -0.620 174.711 176.094 -1.273 0.000 1.024 59 V CA -1.171 60.529 62.300 -1.001 0.000 0.861 59 V CB 0.801 31.864 31.823 -1.267 0.000 0.985 59 V HN 0.350 nan 8.190 nan 0.000 0.436 60 Y N 4.762 124.562 120.300 -0.833 0.000 2.402 60 Y HA 0.259 4.809 4.550 -0.000 0.000 0.333 60 Y C 1.420 177.103 175.900 -0.361 0.000 1.076 60 Y CA 0.043 57.739 58.100 -0.674 0.000 1.299 60 Y CB 0.687 38.978 38.460 -0.282 0.000 1.197 60 Y HN 0.692 nan 8.280 nan 0.000 0.517 61 R N 4.278 124.347 120.500 -0.718 0.000 2.119 61 R HA 0.119 4.458 4.340 -0.000 0.000 0.222 61 R C 1.537 177.584 176.300 -0.423 0.000 1.088 61 R CA 1.126 57.021 56.100 -0.341 0.000 0.984 61 R CB -0.552 29.599 30.300 -0.248 0.000 0.884 61 R HN 1.147 nan 8.270 nan 0.000 0.447 62 G N 1.237 109.532 108.800 -0.841 0.000 2.634 62 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.318 62 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.318 62 G C 0.268 174.983 174.900 -0.309 0.000 1.207 62 G CA 0.725 45.564 45.100 -0.435 0.000 0.987 62 G HN 0.609 nan 8.290 nan 0.000 0.547 63 E N 1.106 121.140 120.200 -0.277 0.000 2.548 63 E HA 0.578 4.928 4.350 -0.000 0.000 0.206 63 E C 0.938 177.177 176.600 -0.602 0.000 1.005 63 E CA 0.285 56.492 56.400 -0.321 0.000 0.951 63 E CB 0.510 30.118 29.700 -0.154 0.000 1.035 63 E HN 1.040 nan 8.360 nan 0.000 0.470 64 A N 1.580 123.857 122.820 -0.904 0.000 2.511 64 A HA -0.011 4.309 4.320 -0.000 0.000 0.242 64 A C 0.806 178.138 177.584 -0.421 0.000 1.069 64 A CA 0.141 51.630 52.037 -0.913 0.000 0.763 64 A CB 0.479 19.131 19.000 -0.581 0.000 1.001 64 A HN 0.328 nan 8.150 nan 0.000 0.498 65 E N 0.786 120.810 120.200 -0.293 0.000 2.306 65 E HA 0.084 4.434 4.350 -0.000 0.000 0.201 65 E C 0.784 177.255 176.600 -0.214 0.000 0.874 65 E CA -0.016 56.261 56.400 -0.205 0.000 0.972 65 E CB 0.312 29.930 29.700 -0.137 0.000 0.957 65 E HN 0.701 nan 8.360 nan 0.000 0.492 66 R N 1.369 121.761 120.500 -0.180 0.000 2.562 66 R HA 0.416 4.756 4.340 -0.000 0.000 0.298 66 R C -0.837 175.290 176.300 -0.290 0.000 0.961 66 R CA -0.453 55.485 56.100 -0.270 0.000 0.881 66 R CB 0.940 31.098 30.300 -0.236 0.000 1.159 66 R HN 0.047 nan 8.270 nan 0.000 0.450 67 I N 0.108 120.383 120.570 -0.492 0.000 2.603 67 I HA 0.564 4.734 4.170 -0.000 0.000 0.300 67 I C -1.269 174.459 176.117 -0.649 0.000 1.017 67 I CA -0.981 60.068 61.300 -0.418 0.000 1.098 67 I CB 1.690 39.394 38.000 -0.493 0.000 1.279 67 I HN 0.366 nan 8.210 nan 0.000 0.437 68 F N 4.917 124.580 119.950 -0.477 0.000 2.482 68 F HA 0.650 5.177 4.527 -0.000 0.000 0.331 68 F C -0.196 175.394 175.800 -0.351 0.000 1.115 68 F CA -0.589 57.096 58.000 -0.525 0.000 0.955 68 F CB 1.869 40.303 39.000 -0.943 0.000 1.136 68 F HN 0.270 nan 8.300 nan 0.000 0.452 69 I N 2.724 123.295 120.570 0.001 0.000 2.411 69 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 69 I C -0.663 175.592 176.117 0.229 0.000 1.012 69 I CA -0.488 60.887 61.300 0.124 0.000 1.119 69 I CB 1.751 39.786 38.000 0.059 0.000 1.261 69 I HN 0.577 nan 8.210 nan 0.000 0.448 70 E N 8.000 128.395 120.200 0.325 0.000 2.145 70 E HA 0.570 4.920 4.350 -0.000 0.000 0.270 70 E C -1.580 175.222 176.600 0.335 0.000 0.906 70 E CA -0.621 55.975 56.400 0.327 0.000 0.761 70 E CB 1.417 31.327 29.700 0.349 0.000 1.116 70 E HN 0.548 nan 8.360 nan 0.000 0.408 71 L N 3.822 125.257 121.223 0.354 0.000 2.334 71 L HA 0.568 4.908 4.340 -0.000 0.000 0.276 71 L C -0.143 177.017 176.870 0.484 0.000 1.014 71 L CA -0.919 54.171 54.840 0.417 0.000 0.815 71 L CB 1.622 43.950 42.059 0.448 0.000 1.268 71 L HN 0.370 nan 8.230 nan 0.000 0.428 72 K N 3.730 124.387 120.400 0.428 0.000 2.397 72 K HA 0.737 5.056 4.320 -0.000 0.000 0.253 72 K C -1.340 175.478 176.600 0.364 0.000 0.932 72 K CA -0.515 55.952 56.287 0.299 0.000 0.795 72 K CB 2.357 34.958 32.500 0.168 0.000 1.159 72 K HN 0.494 nan 8.250 nan 0.000 0.424 73 F N -1.750 118.274 119.950 0.123 0.000 2.719 73 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 73 F C -0.717 175.138 175.800 0.092 0.000 1.138 73 F CA -1.077 56.985 58.000 0.104 0.000 0.943 73 F CB 1.218 40.312 39.000 0.156 0.000 1.304 73 F HN 0.397 nan 8.300 nan 0.000 0.445 74 T N -0.376 114.272 114.554 0.155 0.000 2.940 74 T HA 0.877 5.227 4.350 -0.000 0.000 0.288 74 T C -1.311 173.534 174.700 0.242 0.000 1.033 74 T CA -0.887 61.257 62.100 0.073 0.000 1.033 74 T CB 1.855 70.734 68.868 0.018 0.000 1.079 74 T HN 0.844 nan 8.240 nan 0.000 0.496 75 V N 1.016 121.045 119.914 0.191 0.000 2.808 75 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 75 V C -0.310 175.875 176.094 0.152 0.000 1.099 75 V CA -1.055 61.386 62.300 0.235 0.000 0.920 75 V CB 2.143 34.156 31.823 0.316 0.000 1.014 75 V HN 1.015 nan 8.190 nan 0.000 0.425 76 R N 1.991 122.597 120.500 0.176 0.000 2.474 76 R HA 0.362 4.702 4.340 -0.000 0.000 0.295 76 R C -0.350 176.008 176.300 0.097 0.000 0.980 76 R CA -0.621 55.566 56.100 0.145 0.000 0.934 76 R CB 1.108 31.568 30.300 0.266 0.000 1.101 76 R HN 0.819 nan 8.270 nan 0.000 0.469 77 D N 2.829 123.219 120.400 -0.017 0.000 2.434 77 D HA -0.048 4.592 4.640 -0.000 0.000 0.252 77 D C 0.641 176.850 176.300 -0.152 0.000 1.185 77 D CA 0.040 54.006 54.000 -0.057 0.000 0.886 77 D CB 0.806 41.557 40.800 -0.081 0.000 1.148 77 D HN 0.579 nan 8.370 nan 0.000 0.483 78 c N 3.542 122.144 118.600 0.002 0.000 2.409 78 c HA -0.131 4.439 4.570 -0.000 0.000 0.284 78 c C 2.151 176.209 174.090 -0.053 0.000 1.354 78 c CA 0.400 56.772 56.329 0.071 0.000 1.787 78 c CB -1.309 41.282 42.510 0.134 0.000 1.900 78 c HN 0.703 nan 8.230 nan 0.000 0.520 79 N N 0.973 119.608 118.700 -0.108 0.000 2.381 79 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 79 N C 1.387 176.778 175.510 -0.198 0.000 1.025 79 N CA 1.304 54.292 53.050 -0.103 0.000 0.888 79 N CB -0.108 38.336 38.487 -0.072 0.000 0.965 79 N HN 0.632 nan 8.380 nan 0.000 0.438 80 S N -0.048 115.388 115.700 -0.439 0.000 2.743 80 S HA 0.116 4.585 4.470 -0.000 0.000 0.230 80 S C 0.048 174.318 174.600 -0.551 0.000 0.950 80 S CA -0.326 57.580 58.200 -0.490 0.000 0.976 80 S CB -0.725 62.181 63.200 -0.489 0.000 0.779 80 S HN 0.152 nan 8.310 nan 0.000 0.487 81 F N 1.867 121.808 119.950 -0.015 0.000 2.387 81 F HA 0.391 4.918 4.527 -0.000 0.000 0.332 81 F C -1.769 174.014 175.800 -0.028 0.000 1.174 81 F CA -2.553 55.431 58.000 -0.027 0.000 1.257 81 F CB 0.616 39.603 39.000 -0.023 0.000 1.569 81 F HN 0.075 nan 8.300 nan 0.000 0.554 82 P HA -0.288 nan 4.420 nan 0.000 0.223 82 P C 1.534 178.855 177.300 0.035 0.000 1.153 82 P CA 1.729 64.849 63.100 0.032 0.000 0.826 82 P CB 0.107 31.816 31.700 0.015 0.000 0.752 83 G N -2.511 106.323 108.800 0.058 0.000 2.559 83 G HA2 0.314 4.273 3.960 -0.000 0.000 0.209 83 G HA3 0.314 4.273 3.960 -0.000 0.000 0.209 83 G C 1.159 176.095 174.900 0.061 0.000 1.151 83 G CA 0.788 45.916 45.100 0.046 0.000 0.824 83 G HN 0.433 nan 8.290 nan 0.000 0.543 84 G N -1.657 107.209 108.800 0.110 0.000 2.485 84 G HA2 0.377 4.337 3.960 -0.000 0.000 0.181 84 G HA3 0.377 4.337 3.960 -0.000 0.000 0.181 84 G C 0.474 175.501 174.900 0.212 0.000 0.999 84 G CA 0.798 45.978 45.100 0.134 0.000 0.721 84 G HN 1.926 nan 8.290 nan 0.000 0.486 85 A N -0.248 122.662 122.820 0.150 0.000 1.554 85 A HA 0.292 4.612 4.320 -0.000 0.000 0.210 85 A C 1.711 179.330 177.584 0.059 0.000 1.250 85 A CA 1.669 53.751 52.037 0.075 0.000 0.617 85 A CB -1.777 17.254 19.000 0.050 0.000 1.224 85 A HN 2.166 nan 8.150 nan 0.000 0.190 86 S N 1.395 117.113 115.700 0.030 0.000 2.389 86 S HA -0.177 4.292 4.470 -0.000 0.000 0.231 86 S C 1.210 175.829 174.600 0.032 0.000 1.052 86 S CA 2.479 60.696 58.200 0.028 0.000 1.053 86 S CB -0.365 62.844 63.200 0.015 0.000 0.886 86 S HN 2.437 nan 8.310 nan 0.000 0.456 87 S N -0.151 115.564 115.700 0.025 0.000 2.399 87 S HA 0.484 4.954 4.470 -0.000 0.000 0.198 87 S C -0.437 174.178 174.600 0.025 0.000 1.294 87 S CA -0.724 57.490 58.200 0.023 0.000 1.237 87 S CB -0.314 62.894 63.200 0.013 0.000 1.286 87 S HN 0.531 nan 8.310 nan 0.000 0.404 88 c N 2.768 121.396 118.600 0.047 0.000 2.365 88 c HA 0.831 5.401 4.570 -0.000 0.000 0.349 88 c C -0.631 173.502 174.090 0.072 0.000 1.191 88 c CA -0.254 56.114 56.329 0.064 0.000 2.114 88 c CB 0.540 43.130 42.510 0.134 0.000 2.367 88 c HN 0.723 nan 8.230 nan 0.000 0.530 89 K N 3.356 123.801 120.400 0.075 0.000 2.400 89 K HA 0.434 4.754 4.320 -0.000 0.000 0.246 89 K C -0.696 175.970 176.600 0.109 0.000 0.995 89 K CA -0.433 55.901 56.287 0.079 0.000 0.840 89 K CB 1.369 33.908 32.500 0.065 0.000 1.293 89 K HN 0.720 nan 8.250 nan 0.000 0.445 90 E N 0.529 120.796 120.200 0.112 0.000 2.887 90 E HA 0.086 4.436 4.350 -0.000 0.000 0.206 90 E C -0.655 176.044 176.600 0.164 0.000 0.983 90 E CA -0.116 56.369 56.400 0.142 0.000 1.141 90 E CB 1.106 30.878 29.700 0.120 0.000 1.061 90 E HN 0.710 nan 8.360 nan 0.000 0.468 91 T N -2.037 112.608 114.554 0.152 0.000 2.865 91 T HA 0.719 5.069 4.350 -0.000 0.000 0.294 91 T C -0.545 174.293 174.700 0.229 0.000 1.119 91 T CA -0.958 61.220 62.100 0.130 0.000 1.007 91 T CB 1.409 70.293 68.868 0.027 0.000 1.225 91 T HN 0.107 nan 8.240 nan 0.000 0.515 92 F N -1.083 118.862 119.950 -0.008 0.000 2.692 92 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 92 F C -1.232 174.572 175.800 0.007 0.000 1.123 92 F CA -1.318 56.694 58.000 0.019 0.000 0.961 92 F CB 1.269 40.324 39.000 0.090 0.000 1.383 92 F HN 0.472 nan 8.300 nan 0.000 0.483 93 N N 1.246 120.016 118.700 0.117 0.000 2.319 93 N HA 0.558 5.298 4.740 -0.000 0.000 0.305 93 N C -1.921 173.613 175.510 0.039 0.000 1.103 93 N CA -0.510 52.510 53.050 -0.050 0.000 0.815 93 N CB 2.469 40.969 38.487 0.021 0.000 1.288 93 N HN 0.774 nan 8.380 nan 0.000 0.493 94 L N 2.098 123.226 121.223 -0.157 0.000 2.313 94 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 94 L C -1.591 175.164 176.870 -0.192 0.000 1.013 94 L CA -0.375 54.412 54.840 -0.088 0.000 0.816 94 L CB 0.540 42.545 42.059 -0.091 0.000 1.236 94 L HN 0.424 nan 8.230 nan 0.000 0.419 95 Y N 4.085 124.365 120.300 -0.034 0.000 2.633 95 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 95 Y C -0.680 175.419 175.900 0.332 0.000 1.045 95 Y CA -0.403 57.817 58.100 0.200 0.000 1.098 95 Y CB 1.908 40.571 38.460 0.338 0.000 1.296 95 Y HN 0.636 nan 8.280 nan 0.000 0.494 96 Y N -0.884 119.659 120.300 0.404 0.000 2.644 96 Y HA 0.982 5.532 4.550 -0.000 0.000 0.338 96 Y C -1.612 174.345 175.900 0.095 0.000 1.119 96 Y CA -1.744 56.533 58.100 0.297 0.000 1.060 96 Y CB 1.547 40.052 38.460 0.076 0.000 1.294 96 Y HN 0.707 nan 8.280 nan 0.000 0.472 97 A N 1.234 123.922 122.820 -0.220 0.000 2.547 97 A HA 0.577 4.897 4.320 -0.000 0.000 0.297 97 A C -1.663 175.906 177.584 -0.026 0.000 1.056 97 A CA -0.923 50.791 52.037 -0.538 0.000 0.688 97 A CB 1.691 19.939 19.000 -1.252 0.000 1.282 97 A HN 0.790 nan 8.150 nan 0.000 0.400 98 E N 0.601 120.789 120.200 -0.020 0.000 2.222 98 E HA 0.718 5.068 4.350 -0.000 0.000 0.272 98 E C -0.314 176.385 176.600 0.166 0.000 0.982 98 E CA -0.463 56.021 56.400 0.139 0.000 0.842 98 E CB 1.900 31.666 29.700 0.111 0.000 1.144 98 E HN 0.862 nan 8.360 nan 0.000 0.397 99 S N 0.418 116.266 115.700 0.247 0.000 2.567 99 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 99 S C -0.523 174.258 174.600 0.301 0.000 1.152 99 S CA -0.883 57.483 58.200 0.277 0.000 0.835 99 S CB 1.311 64.728 63.200 0.360 0.000 1.115 99 S HN 0.414 nan 8.310 nan 0.000 0.459 100 D N 0.769 121.266 120.400 0.162 0.000 2.340 100 D HA 0.248 4.888 4.640 -0.000 0.000 0.220 100 D C 0.575 176.876 176.300 0.003 0.000 1.039 100 D CA 0.601 54.701 54.000 0.166 0.000 0.866 100 D CB 0.055 40.903 40.800 0.080 0.000 0.913 100 D HN 0.633 nan 8.370 nan 0.000 0.523 101 L N -2.466 118.543 121.223 -0.356 0.000 2.469 101 L HA 0.555 4.895 4.340 -0.000 0.000 0.256 101 L C -1.001 175.001 176.870 -1.447 0.000 1.006 101 L CA -1.119 53.171 54.840 -0.917 0.000 0.832 101 L CB 2.398 44.081 42.059 -0.626 0.000 1.421 101 L HN -0.434 nan 8.230 nan 0.000 0.410 102 D N 0.374 119.832 120.400 -1.570 0.000 2.312 102 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 102 D C -0.284 175.697 176.300 -0.530 0.000 1.150 102 D CA 0.273 53.620 54.000 -1.088 0.000 0.870 102 D CB 0.846 41.194 40.800 -0.754 0.000 1.153 102 D HN 0.544 nan 8.370 nan 0.000 0.457 103 Y N 2.482 122.789 120.300 0.012 0.000 2.457 103 Y HA 0.275 4.824 4.550 -0.000 0.000 0.263 103 Y C 1.815 177.738 175.900 0.038 0.000 1.164 103 Y CA 0.263 58.373 58.100 0.017 0.000 1.274 103 Y CB 0.179 38.663 38.460 0.040 0.000 1.097 103 Y HN 0.680 nan 8.280 nan 0.000 0.523 104 G N 0.720 109.628 108.800 0.180 0.000 2.550 104 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.277 104 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.277 104 G C 1.199 176.189 174.900 0.150 0.000 1.190 104 G CA 0.750 45.934 45.100 0.140 0.000 0.971 104 G HN 0.401 nan 8.290 nan 0.000 0.559 105 T N -0.833 113.788 114.554 0.112 0.000 3.160 105 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 105 T C 0.822 175.581 174.700 0.100 0.000 1.147 105 T CA 1.066 63.226 62.100 0.100 0.000 1.064 105 T CB -0.420 68.494 68.868 0.077 0.000 0.949 105 T HN 0.630 nan 8.240 nan 0.000 0.526 106 N N 1.330 120.089 118.700 0.097 0.000 2.497 106 N HA 0.444 5.184 4.740 -0.000 0.000 0.271 106 N C -1.367 174.189 175.510 0.076 0.000 1.142 106 N CA -0.469 52.610 53.050 0.047 0.000 0.965 106 N CB 0.381 38.864 38.487 -0.008 0.000 1.077 106 N HN 0.341 nan 8.380 nan 0.000 0.462 107 F N 2.138 121.982 119.950 -0.177 0.000 2.617 107 F HA 0.286 4.813 4.527 -0.000 0.000 0.325 107 F C -1.523 174.070 175.800 -0.344 0.000 1.179 107 F CA -0.713 57.132 58.000 -0.258 0.000 0.965 107 F CB 1.239 40.068 39.000 -0.285 0.000 1.232 107 F HN 0.298 nan 8.300 nan 0.000 0.461 108 Q N 6.704 125.957 119.800 -0.912 0.000 2.339 108 Q HA 0.285 4.625 4.340 -0.000 0.000 0.268 108 Q C 0.267 175.656 176.000 -1.017 0.000 1.027 108 Q CA -0.643 54.659 55.803 -0.835 0.000 0.759 108 Q CB 2.034 30.485 28.738 -0.478 0.000 1.244 108 Q HN 0.826 nan 8.270 nan 0.000 0.464 109 K N 1.178 120.807 120.400 -1.284 0.000 2.147 109 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 109 K C 1.804 178.097 176.600 -0.511 0.000 1.049 109 K CA 0.941 56.482 56.287 -1.243 0.000 0.936 109 K CB 0.214 31.917 32.500 -1.328 0.000 0.722 109 K HN 0.401 nan 8.250 nan 0.000 0.446 110 R N 1.481 121.738 120.500 -0.405 0.000 2.119 110 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 110 R C 1.881 178.088 176.300 -0.155 0.000 1.146 110 R CA 1.453 57.418 56.100 -0.224 0.000 0.962 110 R CB -0.317 29.853 30.300 -0.216 0.000 0.863 110 R HN 0.199 nan 8.270 nan 0.000 0.442 111 L N 0.185 121.295 121.223 -0.189 0.000 2.551 111 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 111 L C 0.150 176.818 176.870 -0.338 0.000 1.153 111 L CA -0.077 54.620 54.840 -0.238 0.000 0.851 111 L CB -0.079 41.797 42.059 -0.305 0.000 0.959 111 L HN 0.003 nan 8.230 nan 0.000 0.451 112 F N -0.426 119.415 119.950 -0.182 0.000 2.385 112 F HA 0.258 4.785 4.527 -0.000 0.000 0.336 112 F C 0.783 176.638 175.800 0.092 0.000 1.100 112 F CA -0.274 57.704 58.000 -0.038 0.000 1.116 112 F CB 1.203 40.212 39.000 0.015 0.000 1.166 112 F HN -0.309 nan 8.300 nan 0.000 0.511 113 T N 2.788 117.422 114.554 0.133 0.000 2.823 113 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 113 T C -0.490 174.338 174.700 0.212 0.000 0.998 113 T CA -0.956 61.202 62.100 0.096 0.000 0.994 113 T CB 1.338 70.074 68.868 -0.220 0.000 0.960 113 T HN 0.453 nan 8.240 nan 0.000 0.448 114 K N 3.073 123.472 120.400 -0.001 0.000 2.350 114 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 114 K C 0.516 177.002 176.600 -0.191 0.000 1.027 114 K CA -0.441 55.529 56.287 -0.527 0.000 0.969 114 K CB 0.282 32.398 32.500 -0.640 0.000 0.954 114 K HN 0.288 nan 8.250 nan 0.000 0.474 115 I N 1.600 122.047 120.570 -0.205 0.000 2.512 115 I HA 0.169 4.339 4.170 -0.000 0.000 0.247 115 I C 0.430 176.450 176.117 -0.162 0.000 1.094 115 I CA 0.788 62.019 61.300 -0.116 0.000 1.427 115 I CB -0.920 37.011 38.000 -0.115 0.000 1.149 115 I HN 0.761 nan 8.210 nan 0.000 0.438 116 D N -1.655 118.614 120.400 -0.218 0.000 2.755 116 D HA 0.168 4.808 4.640 -0.000 0.000 0.277 116 D C -1.021 175.137 176.300 -0.237 0.000 1.261 116 D CA -0.279 53.606 54.000 -0.192 0.000 0.759 116 D CB 1.378 42.089 40.800 -0.148 0.000 1.279 116 D HN -0.200 nan 8.370 nan 0.000 0.420 117 T N 1.520 115.957 114.554 -0.196 0.000 2.832 117 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 117 T C 0.055 174.592 174.700 -0.272 0.000 0.968 117 T CA -0.334 61.640 62.100 -0.210 0.000 1.107 117 T CB 0.177 68.971 68.868 -0.123 0.000 0.916 117 T HN 0.129 nan 8.240 nan 0.000 0.517 118 I N 3.004 123.284 120.570 -0.483 0.000 2.377 118 I HA 0.637 4.807 4.170 -0.000 0.000 0.293 118 I C 0.272 176.142 176.117 -0.412 0.000 0.987 118 I CA -1.028 59.918 61.300 -0.590 0.000 1.185 118 I CB 0.863 38.109 38.000 -1.257 0.000 1.341 118 I HN 0.643 nan 8.210 nan 0.000 0.455 119 A N 8.821 131.581 122.820 -0.100 0.000 2.414 119 A HA 0.885 5.205 4.320 -0.000 0.000 0.306 119 A C -2.715 175.054 177.584 0.307 0.000 1.054 119 A CA -1.357 50.737 52.037 0.095 0.000 0.724 119 A CB 1.792 20.823 19.000 0.052 0.000 1.267 119 A HN 0.485 nan 8.150 nan 0.000 0.418 120 P HA 0.240 nan 4.420 nan 0.000 0.281 120 P C -0.525 176.855 177.300 0.133 0.000 1.252 120 P CA -0.013 63.278 63.100 0.317 0.000 0.778 120 P CB 1.191 33.051 31.700 0.268 0.000 0.895 121 D N 0.949 121.389 120.400 0.067 0.000 2.178 121 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 121 D C 0.247 176.550 176.300 0.005 0.000 0.974 121 D CA 1.616 55.634 54.000 0.031 0.000 0.841 121 D CB 0.272 41.081 40.800 0.014 0.000 0.953 121 D HN 0.443 nan 8.370 nan 0.000 0.478 122 E N 0.318 120.503 120.200 -0.025 0.000 2.279 122 E HA 0.248 4.598 4.350 -0.000 0.000 0.252 122 E C -0.668 175.905 176.600 -0.045 0.000 0.894 122 E CA -0.699 55.674 56.400 -0.044 0.000 0.785 122 E CB 2.181 31.835 29.700 -0.077 0.000 1.237 122 E HN 0.039 nan 8.360 nan 0.000 0.418 123 I N 1.782 122.341 120.570 -0.018 0.000 2.519 123 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 123 I C 0.111 176.204 176.117 -0.041 0.000 1.047 123 I CA 0.343 61.644 61.300 0.001 0.000 1.381 123 I CB 1.026 39.039 38.000 0.022 0.000 1.417 123 I HN 0.201 nan 8.210 nan 0.000 0.540 124 T N 7.068 121.602 114.554 -0.034 0.000 2.832 124 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 124 T C -0.223 174.461 174.700 -0.025 0.000 0.968 124 T CA -0.397 61.666 62.100 -0.062 0.000 1.107 124 T CB 0.644 69.478 68.868 -0.056 0.000 0.916 124 T HN 0.485 nan 8.240 nan 0.000 0.517 125 V N 0.941 120.840 119.914 -0.026 0.000 3.103 125 V HA 0.616 4.736 4.120 -0.000 0.000 0.318 125 V C 1.540 177.675 176.094 0.067 0.000 1.114 125 V CA -0.756 61.540 62.300 -0.006 0.000 1.020 125 V CB 1.321 33.133 31.823 -0.020 0.000 1.085 125 V HN 0.740 nan 8.190 nan 0.000 0.446 126 S N 1.172 116.894 115.700 0.038 0.000 2.365 126 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 126 S C 1.931 176.630 174.600 0.165 0.000 1.039 126 S CA 2.657 60.907 58.200 0.082 0.000 1.033 126 S CB -0.656 62.534 63.200 -0.016 0.000 0.887 126 S HN 1.373 nan 8.310 nan 0.000 0.447 127 S N 0.661 116.417 115.700 0.093 0.000 2.474 127 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 127 S C 1.280 175.942 174.600 0.104 0.000 0.997 127 S CA 0.980 59.234 58.200 0.089 0.000 0.949 127 S CB -0.477 62.754 63.200 0.052 0.000 0.766 127 S HN 0.471 nan 8.310 nan 0.000 0.517 128 D N 1.141 121.595 120.400 0.090 0.000 2.218 128 D HA 0.017 4.657 4.640 -0.000 0.000 0.204 128 D C 1.256 177.528 176.300 -0.047 0.000 0.976 128 D CA 0.715 54.722 54.000 0.012 0.000 0.853 128 D CB -0.403 40.337 40.800 -0.100 0.000 0.939 128 D HN 0.460 nan 8.370 nan 0.000 0.481 129 F N 1.076 121.033 119.950 0.012 0.000 2.134 129 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 129 F C 2.419 178.230 175.800 0.018 0.000 1.097 129 F CA 0.910 58.919 58.000 0.015 0.000 1.264 129 F CB -0.012 38.993 39.000 0.008 0.000 1.001 129 F HN -0.166 nan 8.300 nan 0.000 0.479 130 E N -0.011 120.300 120.200 0.185 0.000 2.208 130 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 130 E C 2.113 178.751 176.600 0.062 0.000 0.988 130 E CA 0.863 57.328 56.400 0.107 0.000 0.828 130 E CB -0.541 29.209 29.700 0.083 0.000 0.763 130 E HN 0.264 nan 8.360 nan 0.000 0.478 131 A N 0.614 123.469 122.820 0.058 0.000 2.168 131 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 131 A C 0.366 177.961 177.584 0.019 0.000 1.152 131 A CA 0.346 52.405 52.037 0.037 0.000 0.716 131 A CB -0.429 18.607 19.000 0.061 0.000 0.794 131 A HN 0.217 nan 8.150 nan 0.000 0.465 132 R N -0.377 120.129 120.500 0.009 0.000 3.301 132 R HA -0.220 4.120 4.340 -0.000 0.000 0.249 132 R C -0.231 176.077 176.300 0.013 0.000 0.964 132 R CA 0.984 57.069 56.100 -0.024 0.000 0.653 132 R CB -2.563 27.727 30.300 -0.017 0.000 1.043 132 R HN 0.866 nan 8.270 nan 0.000 0.454 133 H N 0.058 119.060 119.070 -0.113 0.000 2.640 133 H HA 0.343 4.899 4.556 -0.000 0.000 0.297 133 H C -0.304 174.948 175.328 -0.127 0.000 1.073 133 H CA -0.881 55.108 56.048 -0.097 0.000 1.305 133 H CB 0.805 30.525 29.762 -0.070 0.000 1.404 133 H HN -0.024 nan 8.280 nan 0.000 0.459 134 V N 6.914 126.887 119.914 0.098 0.000 2.385 134 V HA 0.102 4.222 4.120 -0.000 0.000 0.269 134 V C 0.055 176.101 176.094 -0.080 0.000 1.043 134 V CA -0.360 61.911 62.300 -0.048 0.000 0.906 134 V CB 1.024 32.831 31.823 -0.026 0.000 0.995 134 V HN 0.761 nan 8.190 nan 0.000 0.467 135 K N 4.975 125.254 120.400 -0.202 0.000 2.356 135 K HA 0.395 4.715 4.320 -0.000 0.000 0.243 135 K C -0.877 175.624 176.600 -0.165 0.000 1.072 135 K CA -0.689 55.463 56.287 -0.226 0.000 1.014 135 K CB 1.151 33.462 32.500 -0.315 0.000 1.523 135 K HN 0.433 nan 8.250 nan 0.000 0.455 136 L N 3.714 124.864 121.223 -0.122 0.000 2.278 136 L HA 0.196 4.536 4.340 -0.000 0.000 0.287 136 L C -0.337 176.403 176.870 -0.216 0.000 1.072 136 L CA -0.019 54.734 54.840 -0.146 0.000 0.819 136 L CB 0.252 42.269 42.059 -0.070 0.000 1.176 136 L HN 0.428 nan 8.230 nan 0.000 0.435 137 N N 3.735 122.170 118.700 -0.442 0.000 2.493 137 N HA 0.459 5.199 4.740 -0.000 0.000 0.275 137 N C -1.177 174.089 175.510 -0.407 0.000 1.186 137 N CA -0.396 52.320 53.050 -0.557 0.000 0.978 137 N CB 2.070 39.898 38.487 -1.098 0.000 1.184 137 N HN 0.314 nan 8.380 nan 0.000 0.487 138 V N 1.276 121.107 119.914 -0.139 0.000 2.525 138 V HA 0.325 4.445 4.120 -0.000 0.000 0.299 138 V C -0.426 175.793 176.094 0.209 0.000 1.034 138 V CA -0.697 61.654 62.300 0.084 0.000 0.863 138 V CB 1.925 33.793 31.823 0.074 0.000 0.999 138 V HN 0.529 nan 8.190 nan 0.000 0.423 139 E N 2.896 123.320 120.200 0.374 0.000 2.266 139 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 139 E C -1.038 175.709 176.600 0.245 0.000 0.879 139 E CA -0.567 56.014 56.400 0.302 0.000 0.762 139 E CB 3.385 33.294 29.700 0.348 0.000 1.199 139 E HN 0.794 nan 8.360 nan 0.000 0.422 140 E N 2.061 122.371 120.200 0.182 0.000 2.248 140 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 140 E C -0.828 175.838 176.600 0.109 0.000 0.877 140 E CA -0.729 55.777 56.400 0.178 0.000 0.759 140 E CB 1.214 31.046 29.700 0.219 0.000 1.182 140 E HN 0.164 nan 8.360 nan 0.000 0.418 141 R N 0.931 121.467 120.500 0.061 0.000 2.867 141 R HA 0.544 4.884 4.340 -0.000 0.000 0.268 141 R C -0.891 175.320 176.300 -0.149 0.000 1.014 141 R CA -0.822 55.255 56.100 -0.039 0.000 0.946 141 R CB 1.703 31.955 30.300 -0.081 0.000 1.208 141 R HN 0.711 nan 8.270 nan 0.000 0.477 142 S N -0.976 114.553 115.700 -0.286 0.000 2.599 142 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 142 S C -0.635 173.661 174.600 -0.507 0.000 1.105 142 S CA -0.672 57.183 58.200 -0.575 0.000 0.899 142 S CB 1.946 64.555 63.200 -0.984 0.000 1.100 142 S HN 0.267 nan 8.310 nan 0.000 0.482 143 V N -0.638 118.911 119.914 -0.609 0.000 2.932 143 V HA 0.988 5.108 4.120 -0.000 0.000 0.307 143 V C 0.290 176.064 176.094 -0.533 0.000 1.147 143 V CA -0.040 61.917 62.300 -0.571 0.000 0.951 143 V CB 1.146 32.449 31.823 -0.867 0.000 1.031 143 V HN 1.585 nan 8.190 nan 0.000 0.426 144 G N 2.338 110.905 108.800 -0.388 0.000 2.356 144 G HA2 0.730 4.690 3.960 -0.000 0.000 0.294 144 G HA3 0.730 4.690 3.960 -0.000 0.000 0.294 144 G C -3.441 171.347 174.900 -0.187 0.000 1.423 144 G CA -0.601 44.321 45.100 -0.298 0.000 0.806 144 G HN 0.703 nan 8.290 nan 0.000 0.527 145 P HA 0.599 nan 4.420 nan 0.000 0.288 145 P C -0.515 176.705 177.300 -0.134 0.000 1.267 145 P CA -0.486 62.530 63.100 -0.141 0.000 0.815 145 P CB 1.615 33.257 31.700 -0.096 0.000 0.989 146 L N 1.947 123.070 121.223 -0.167 0.000 2.360 146 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 146 L C 1.316 178.128 176.870 -0.096 0.000 1.057 146 L CA -0.302 54.458 54.840 -0.133 0.000 0.803 146 L CB 1.585 43.522 42.059 -0.204 0.000 1.207 146 L HN 0.557 nan 8.230 nan 0.000 0.445 147 T N -3.063 111.459 114.554 -0.053 0.000 2.993 147 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 147 T C 0.716 175.398 174.700 -0.031 0.000 0.939 147 T CA -0.505 61.567 62.100 -0.046 0.000 0.886 147 T CB 0.342 69.193 68.868 -0.028 0.000 1.209 147 T HN 0.408 nan 8.240 nan 0.000 0.518 148 R N 1.291 121.786 120.500 -0.008 0.000 2.549 148 R HA 0.531 4.870 4.340 -0.000 0.000 0.259 148 R C 0.851 177.145 176.300 -0.010 0.000 1.095 148 R CA -0.804 55.309 56.100 0.020 0.000 1.148 148 R CB 1.030 31.371 30.300 0.068 0.000 1.181 148 R HN 0.010 nan 8.270 nan 0.000 0.571 149 K N 0.042 120.468 120.400 0.044 0.000 2.147 149 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 149 K C 1.035 177.496 176.600 -0.231 0.000 1.049 149 K CA 1.483 57.776 56.287 0.009 0.000 0.936 149 K CB 0.065 32.715 32.500 0.249 0.000 0.722 149 K HN 0.714 nan 8.250 nan 0.000 0.446 150 G N -0.324 108.323 108.800 -0.255 0.000 2.721 150 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 150 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 150 G C -1.485 173.107 174.900 -0.513 0.000 1.383 150 G CA -0.856 43.668 45.100 -0.960 0.000 0.788 150 G HN 0.124 nan 8.290 nan 0.000 0.500 151 F N -2.319 117.159 119.950 -0.786 0.000 2.685 151 F HA 0.847 5.374 4.527 -0.000 0.000 0.315 151 F C -1.827 173.724 175.800 -0.415 0.000 1.126 151 F CA -1.936 55.849 58.000 -0.357 0.000 0.950 151 F CB 1.277 40.199 39.000 -0.130 0.000 1.360 151 F HN 0.490 nan 8.300 nan 0.000 0.469 152 Y N 0.861 121.284 120.300 0.204 0.000 2.562 152 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 152 Y C -0.892 175.233 175.900 0.374 0.000 1.025 152 Y CA -1.230 57.000 58.100 0.217 0.000 1.082 152 Y CB 1.833 40.513 38.460 0.366 0.000 1.264 152 Y HN 0.430 nan 8.280 nan 0.000 0.478 153 L N 1.595 123.027 121.223 0.349 0.000 2.330 153 L HA 0.876 5.215 4.340 -0.000 0.000 0.271 153 L C -0.352 176.450 176.870 -0.114 0.000 1.013 153 L CA -0.924 53.980 54.840 0.107 0.000 0.816 153 L CB 1.561 43.512 42.059 -0.180 0.000 1.287 153 L HN 0.783 nan 8.230 nan 0.000 0.435 154 A N 1.476 124.127 122.820 -0.282 0.000 2.556 154 A HA 0.870 5.190 4.320 -0.000 0.000 0.294 154 A C -1.725 175.427 177.584 -0.720 0.000 1.091 154 A CA -0.398 51.352 52.037 -0.478 0.000 0.704 154 A CB 1.200 20.061 19.000 -0.231 0.000 1.300 154 A HN 0.374 nan 8.150 nan 0.000 0.406 155 F N 0.459 120.303 119.950 -0.177 0.000 2.518 155 F HA 0.576 5.103 4.527 -0.000 0.000 0.323 155 F C 0.272 175.955 175.800 -0.196 0.000 1.129 155 F CA -0.291 57.642 58.000 -0.112 0.000 0.920 155 F CB 2.334 41.128 39.000 -0.343 0.000 1.160 155 F HN 0.634 nan 8.300 nan 0.000 0.440 156 Q N 2.975 122.769 119.800 -0.009 0.000 2.333 156 Q HA 0.276 4.616 4.340 -0.000 0.000 0.265 156 Q C -1.667 174.397 176.000 0.107 0.000 0.989 156 Q CA -0.762 54.798 55.803 -0.405 0.000 0.842 156 Q CB 1.703 29.916 28.738 -0.875 0.000 1.262 156 Q HN 0.750 nan 8.270 nan 0.000 0.451 157 D N 3.722 124.210 120.400 0.147 0.000 2.198 157 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 157 D C 0.463 176.745 176.300 -0.031 0.000 1.079 157 D CA -0.526 53.488 54.000 0.025 0.000 0.854 157 D CB 0.865 41.462 40.800 -0.338 0.000 1.148 157 D HN 0.668 nan 8.370 nan 0.000 0.456 158 I N 0.700 121.272 120.570 0.003 0.000 3.974 158 I HA 0.579 4.749 4.170 -0.000 0.000 0.334 158 I C 0.809 176.923 176.117 -0.005 0.000 1.437 158 I CA -0.484 60.824 61.300 0.014 0.000 1.113 158 I CB 0.424 38.452 38.000 0.046 0.000 1.063 158 I HN 0.526 nan 8.210 nan 0.000 0.400 159 G N 1.226 109.999 108.800 -0.044 0.000 2.321 159 G HA2 0.226 4.186 3.960 -0.000 0.000 0.177 159 G HA3 0.226 4.186 3.960 -0.000 0.000 0.177 159 G C -0.159 174.715 174.900 -0.044 0.000 1.072 159 G CA -0.255 44.811 45.100 -0.057 0.000 0.768 159 G HN 0.729 nan 8.290 nan 0.000 0.481 160 A N -0.999 121.785 122.820 -0.060 0.000 2.284 160 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 160 A C 0.266 177.808 177.584 -0.071 0.000 1.120 160 A CA -0.220 51.811 52.037 -0.011 0.000 0.900 160 A CB 1.708 20.739 19.000 0.051 0.000 1.319 160 A HN 1.594 nan 8.150 nan 0.000 0.494 161 c N 1.100 119.718 118.600 0.029 0.000 2.437 161 c HA 0.689 5.259 4.570 -0.000 0.000 0.307 161 c C -1.059 173.063 174.090 0.053 0.000 1.093 161 c CA -0.216 56.125 56.329 0.021 0.000 1.463 161 c CB -1.371 41.256 42.510 0.195 0.000 1.926 161 c HN 0.591 nan 8.230 nan 0.000 0.420 162 V N 4.885 124.765 119.914 -0.058 0.000 2.709 162 V HA 0.853 4.973 4.120 -0.000 0.000 0.308 162 V C 0.102 176.195 176.094 -0.001 0.000 1.062 162 V CA -0.351 61.939 62.300 -0.018 0.000 0.901 162 V CB 1.872 33.596 31.823 -0.165 0.000 1.003 162 V HN 0.970 nan 8.190 nan 0.000 0.425 163 A N 4.216 127.092 122.820 0.093 0.000 2.318 163 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 163 A C -1.202 176.471 177.584 0.148 0.000 1.159 163 A CA -0.509 51.601 52.037 0.121 0.000 0.799 163 A CB 1.182 20.240 19.000 0.097 0.000 1.194 163 A HN 0.801 nan 8.150 nan 0.000 0.479 164 L N 4.017 125.308 121.223 0.113 0.000 2.259 164 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 164 L C 0.296 177.198 176.870 0.053 0.000 1.051 164 L CA -0.057 54.796 54.840 0.021 0.000 0.824 164 L CB 0.483 42.376 42.059 -0.277 0.000 1.206 164 L HN 0.760 nan 8.230 nan 0.000 0.429 165 L N 2.199 123.514 121.223 0.153 0.000 2.513 165 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 165 L C 0.518 177.593 176.870 0.342 0.000 1.096 165 L CA 0.360 55.340 54.840 0.232 0.000 0.857 165 L CB 0.046 42.204 42.059 0.165 0.000 1.026 165 L HN 0.676 nan 8.230 nan 0.000 0.469 166 S N -0.293 115.579 115.700 0.286 0.000 2.562 166 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 166 S C -1.213 173.578 174.600 0.319 0.000 1.160 166 S CA -0.369 58.039 58.200 0.347 0.000 0.933 166 S CB 2.031 65.385 63.200 0.256 0.000 1.100 166 S HN -0.174 nan 8.310 nan 0.000 0.468 167 V N 5.212 125.369 119.914 0.405 0.000 2.532 167 V HA 0.579 4.699 4.120 -0.000 0.000 0.294 167 V C -0.292 176.069 176.094 0.444 0.000 1.036 167 V CA -0.653 61.907 62.300 0.434 0.000 0.876 167 V CB 1.545 33.707 31.823 0.566 0.000 1.012 167 V HN 0.814 nan 8.190 nan 0.000 0.432 168 R N 3.814 124.548 120.500 0.389 0.000 2.439 168 R HA 0.816 5.155 4.340 -0.000 0.000 0.310 168 R C -1.858 174.698 176.300 0.425 0.000 0.955 168 R CA -0.378 55.946 56.100 0.373 0.000 0.853 168 R CB 2.064 32.544 30.300 0.300 0.000 1.171 168 R HN 0.492 nan 8.270 nan 0.000 0.449 169 V N 6.198 126.358 119.914 0.410 0.000 2.448 169 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 169 V C -1.039 175.299 176.094 0.407 0.000 1.025 169 V CA -0.581 61.934 62.300 0.359 0.000 0.859 169 V CB 1.134 33.166 31.823 0.348 0.000 0.988 169 V HN 0.808 nan 8.190 nan 0.000 0.431 170 Y N 3.823 124.268 120.300 0.242 0.000 2.655 170 Y HA 0.847 5.397 4.550 -0.000 0.000 0.336 170 Y C -1.121 174.973 175.900 0.323 0.000 1.154 170 Y CA -1.815 56.411 58.100 0.210 0.000 1.055 170 Y CB 1.510 40.021 38.460 0.085 0.000 1.295 170 Y HN 0.649 nan 8.280 nan 0.000 0.465 171 Y N -0.570 119.860 120.300 0.217 0.000 2.598 171 Y HA 0.811 5.361 4.550 -0.000 0.000 0.340 171 Y C -1.230 174.809 175.900 0.232 0.000 1.038 171 Y CA -1.809 56.403 58.100 0.187 0.000 1.100 171 Y CB 1.748 40.272 38.460 0.108 0.000 1.281 171 Y HN 0.576 nan 8.280 nan 0.000 0.488 172 K N 1.487 122.053 120.400 0.276 0.000 2.123 172 K HA 0.359 4.679 4.320 -0.000 0.000 0.259 172 K C -0.050 176.636 176.600 0.143 0.000 0.960 172 K CA -0.926 55.420 56.287 0.098 0.000 0.872 172 K CB 2.018 34.511 32.500 -0.011 0.000 1.079 172 K HN 0.734 nan 8.250 nan 0.000 0.440 173 K N 0.330 120.760 120.400 0.050 0.000 2.262 173 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 173 K C 0.651 177.290 176.600 0.065 0.000 1.049 173 K CA 0.405 56.735 56.287 0.073 0.000 0.979 173 K CB 0.184 32.696 32.500 0.020 0.000 0.773 173 K HN 0.473 nan 8.250 nan 0.000 0.474 174 C N 0.000 119.323 119.300 0.039 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.038 59.018 0.033 0.000 1.963 174 C CB 0.000 27.747 27.740 0.011 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568