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 2cjt_1_B DATA FIRST_RESID -2 DATA SEQUENCE GGVMSLLCVG VKKAKFDGAQ EKFNTYVTLK VQNVKSTTIA VRGSQPSWEQ DATA SEQUENCE DFMFEINRLD LGLTVEVWNK GLIWDTMVGT VWIPLRTIRQ SNEEGPGEWL DATA SEQUENCE TLDSXXXXXX XXXXGTKDPT FHRILLDAHF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.901 174.900 0.002 0.000 0.946 -2 G CA 0.000 45.104 45.100 0.006 0.000 0.502 -1 G N -1.429 107.371 108.800 0.000 0.000 2.547 -1 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 -1 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 -1 G C 0.206 175.103 174.900 -0.005 0.000 1.211 -1 G CA 0.042 45.137 45.100 -0.008 0.000 0.950 -1 G HN 1.386 nan 8.290 nan 0.000 0.504 0 V N 1.411 121.317 119.914 -0.013 0.000 2.963 0 V HA 0.264 4.384 4.120 -0.000 0.000 0.306 0 V C 0.641 176.731 176.094 -0.006 0.000 1.077 0 V CA -0.545 61.750 62.300 -0.010 0.000 1.124 0 V CB 1.259 33.072 31.823 -0.017 0.000 0.987 0 V HN 0.686 nan 8.190 nan 0.000 0.487 1 M N 5.246 124.851 119.600 0.008 0.000 2.146 1 M HA 0.372 4.852 4.480 -0.000 0.000 0.357 1 M C -0.344 175.975 176.300 0.031 0.000 1.261 1 M CA 0.516 55.832 55.300 0.027 0.000 1.106 1 M CB 0.704 33.325 32.600 0.036 0.000 1.612 1 M HN 0.790 nan 8.290 nan 0.000 0.470 2 S N 5.207 120.939 115.700 0.053 0.000 2.568 2 S HA 0.676 5.146 4.470 -0.000 0.000 0.302 2 S C -0.583 174.141 174.600 0.206 0.000 1.082 2 S CA -0.798 57.465 58.200 0.104 0.000 1.009 2 S CB 1.840 65.060 63.200 0.034 0.000 1.069 2 S HN 0.734 nan 8.310 nan 0.000 0.500 3 L N 2.483 123.826 121.223 0.200 0.000 2.265 3 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 3 L C -0.699 176.262 176.870 0.153 0.000 1.058 3 L CA -0.716 54.216 54.840 0.153 0.000 0.809 3 L CB 0.761 42.855 42.059 0.058 0.000 1.179 3 L HN 0.420 nan 8.230 nan 0.000 0.429 4 L N 4.778 126.033 121.223 0.054 0.000 2.261 4 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 4 L C -0.380 176.394 176.870 -0.159 0.000 1.059 4 L CA 0.118 54.797 54.840 -0.269 0.000 0.816 4 L CB 0.997 42.863 42.059 -0.322 0.000 1.191 4 L HN 0.681 nan 8.230 nan 0.000 0.431 5 C N 6.181 125.275 119.300 -0.344 0.000 2.273 5 C HA 0.724 5.184 4.460 -0.000 0.000 0.328 5 C C -0.207 174.637 174.990 -0.243 0.000 1.275 5 C CA -0.529 58.289 59.018 -0.333 0.000 1.704 5 C CB -0.029 27.336 27.740 -0.626 0.000 2.326 5 C HN 0.641 nan 8.230 nan 0.000 0.517 6 V N 6.019 125.924 119.914 -0.015 0.000 2.409 6 V HA 0.652 4.772 4.120 -0.000 0.000 0.291 6 V C 0.757 176.934 176.094 0.139 0.000 1.020 6 V CA -0.196 62.151 62.300 0.079 0.000 0.848 6 V CB 1.524 33.453 31.823 0.176 0.000 0.990 6 V HN 1.055 nan 8.190 nan 0.000 0.430 7 G N 3.456 112.316 108.800 0.100 0.000 2.468 7 G HA2 0.518 4.478 3.960 -0.000 0.000 0.320 7 G HA3 0.518 4.478 3.960 -0.000 0.000 0.320 7 G C -0.637 174.320 174.900 0.095 0.000 1.137 7 G CA -0.362 44.796 45.100 0.097 0.000 0.984 7 G HN 0.549 nan 8.290 nan 0.000 0.462 8 V N 4.749 124.760 119.914 0.162 0.000 2.356 8 V HA 0.135 4.254 4.120 -0.000 0.000 0.258 8 V C 0.723 176.939 176.094 0.203 0.000 1.065 8 V CA -0.457 61.933 62.300 0.151 0.000 0.935 8 V CB 0.760 32.678 31.823 0.158 0.000 1.061 8 V HN 0.653 nan 8.190 nan 0.000 0.484 9 K N 4.243 124.722 120.400 0.131 0.000 2.057 9 K HA 0.203 4.523 4.320 -0.000 0.000 0.209 9 K C 0.553 177.268 176.600 0.192 0.000 1.028 9 K CA 0.932 57.277 56.287 0.096 0.000 0.950 9 K CB 0.094 32.559 32.500 -0.060 0.000 0.784 9 K HN 0.775 nan 8.250 nan 0.000 0.448 10 K N -1.344 119.144 120.400 0.148 0.000 2.617 10 K HA 0.679 4.999 4.320 -0.000 0.000 0.293 10 K C -1.612 175.053 176.600 0.109 0.000 1.034 10 K CA -0.928 55.399 56.287 0.068 0.000 0.884 10 K CB 1.528 33.992 32.500 -0.060 0.000 1.541 10 K HN 0.055 nan 8.250 nan 0.000 0.409 11 A N 0.604 123.405 122.820 -0.031 0.000 2.485 11 A HA 0.743 5.063 4.320 -0.000 0.000 0.292 11 A C -1.618 175.795 177.584 -0.285 0.000 1.147 11 A CA -0.808 51.171 52.037 -0.097 0.000 0.750 11 A CB 2.040 20.931 19.000 -0.181 0.000 1.331 11 A HN 0.641 nan 8.150 nan 0.000 0.419 12 K N 1.041 121.266 120.400 -0.292 0.000 2.613 12 K HA 0.580 4.900 4.320 -0.000 0.000 0.248 12 K C -1.990 174.431 176.600 -0.299 0.000 0.959 12 K CA -0.306 55.798 56.287 -0.305 0.000 0.855 12 K CB 0.710 33.134 32.500 -0.127 0.000 1.143 12 K HN 0.476 nan 8.250 nan 0.000 0.437 13 F N 1.384 121.271 119.950 -0.104 0.000 2.458 13 F HA 0.247 4.774 4.527 -0.000 0.000 0.330 13 F C 0.572 176.375 175.800 0.005 0.000 1.082 13 F CA -1.239 56.666 58.000 -0.159 0.000 0.995 13 F CB 1.115 39.464 39.000 -1.085 0.000 1.170 13 F HN 0.416 nan 8.300 nan 0.000 0.478 14 D N 1.491 122.169 120.400 0.463 0.000 2.468 14 D HA 0.505 5.145 4.640 -0.000 0.000 0.218 14 D C 0.097 176.627 176.300 0.383 0.000 1.155 14 D CA 0.467 54.631 54.000 0.272 0.000 0.924 14 D CB 0.074 40.941 40.800 0.111 0.000 1.029 14 D HN 0.769 nan 8.370 nan 0.000 0.515 15 G N 0.907 109.915 108.800 0.345 0.000 2.315 15 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 15 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 15 G C -1.267 173.864 174.900 0.386 0.000 1.300 15 G CA -0.251 45.109 45.100 0.434 0.000 0.843 15 G HN 0.459 nan 8.290 nan 0.000 0.527 16 A N -0.362 122.648 122.820 0.315 0.000 2.371 16 A HA 0.576 4.895 4.320 -0.000 0.000 0.257 16 A C 1.428 179.177 177.584 0.276 0.000 1.089 16 A CA 0.921 53.086 52.037 0.213 0.000 0.794 16 A CB 0.930 19.999 19.000 0.115 0.000 1.029 16 A HN 1.042 nan 8.150 nan 0.000 0.488 17 Q N 0.631 120.546 119.800 0.192 0.000 2.096 17 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 17 Q C 1.625 177.722 176.000 0.163 0.000 0.993 17 Q CA 2.274 58.185 55.803 0.180 0.000 0.862 17 Q CB -0.132 28.668 28.738 0.103 0.000 0.915 17 Q HN 0.904 nan 8.270 nan 0.000 0.416 18 E N -0.371 119.885 120.200 0.093 0.000 2.478 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 18 E C 0.953 177.544 176.600 -0.015 0.000 1.046 18 E CA 0.657 57.082 56.400 0.041 0.000 0.870 18 E CB 0.103 29.814 29.700 0.018 0.000 0.818 18 E HN 0.284 nan 8.360 nan 0.000 0.527 19 K N 0.204 120.572 120.400 -0.053 0.000 2.393 19 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 19 K C -0.354 175.892 176.600 -0.590 0.000 1.026 19 K CA 0.080 56.168 56.287 -0.331 0.000 1.064 19 K CB 0.301 32.524 32.500 -0.461 0.000 0.833 19 K HN 0.071 nan 8.250 nan 0.000 0.521 20 F N 0.585 120.526 119.950 -0.016 0.000 2.539 20 F HA 0.315 4.841 4.527 -0.000 0.000 0.318 20 F C -0.011 175.815 175.800 0.043 0.000 1.135 20 F CA -0.920 57.056 58.000 -0.041 0.000 0.915 20 F CB 1.568 40.544 39.000 -0.041 0.000 1.176 20 F HN -0.159 nan 8.300 nan 0.000 0.440 21 N N 2.124 120.947 118.700 0.205 0.000 2.675 21 N HA 0.252 4.992 4.740 -0.000 0.000 0.254 21 N C -1.462 174.215 175.510 0.278 0.000 1.224 21 N CA -0.185 52.994 53.050 0.215 0.000 0.777 21 N CB 0.941 39.510 38.487 0.137 0.000 1.256 21 N HN 0.723 nan 8.380 nan 0.000 0.531 22 T N -0.275 114.514 114.554 0.392 0.000 2.912 22 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 22 T C -0.568 174.529 174.700 0.662 0.000 1.030 22 T CA -0.509 61.854 62.100 0.438 0.000 1.020 22 T CB 1.423 70.580 68.868 0.481 0.000 1.056 22 T HN 0.365 nan 8.240 nan 0.000 0.480 23 Y N -0.827 119.722 120.300 0.415 0.000 2.609 23 Y HA 0.806 5.356 4.550 -0.000 0.000 0.342 23 Y C -1.592 174.295 175.900 -0.021 0.000 1.058 23 Y CA -1.757 56.468 58.100 0.207 0.000 1.055 23 Y CB 0.961 39.521 38.460 0.168 0.000 1.292 23 Y HN 0.519 nan 8.280 nan 0.000 0.476 24 V N 1.809 121.633 119.914 -0.150 0.000 2.448 24 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 24 V C -0.469 175.626 176.094 0.002 0.000 1.025 24 V CA -0.559 61.600 62.300 -0.234 0.000 0.859 24 V CB 1.521 32.987 31.823 -0.594 0.000 0.988 24 V HN 0.949 nan 8.190 nan 0.000 0.431 25 T N 6.432 121.052 114.554 0.110 0.000 2.794 25 T HA 0.642 4.991 4.350 -0.000 0.000 0.280 25 T C -0.367 174.310 174.700 -0.037 0.000 0.987 25 T CA -0.292 61.858 62.100 0.083 0.000 0.993 25 T CB 0.864 69.888 68.868 0.260 0.000 0.939 25 T HN 0.369 nan 8.240 nan 0.000 0.449 26 L N 4.007 125.147 121.223 -0.139 0.000 2.287 26 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 26 L C 0.135 176.894 176.870 -0.186 0.000 1.022 26 L CA -0.739 53.991 54.840 -0.184 0.000 0.814 26 L CB 1.080 43.002 42.059 -0.229 0.000 1.217 26 L HN 0.399 nan 8.230 nan 0.000 0.420 27 K N 3.603 123.888 120.400 -0.192 0.000 2.376 27 K HA 0.765 5.085 4.320 -0.000 0.000 0.257 27 K C -1.371 175.072 176.600 -0.262 0.000 0.939 27 K CA -0.688 55.497 56.287 -0.169 0.000 0.809 27 K CB 3.175 35.654 32.500 -0.034 0.000 1.121 27 K HN 0.273 nan 8.250 nan 0.000 0.425 28 V N 2.835 122.556 119.914 -0.321 0.000 3.000 28 V HA 0.133 4.253 4.120 -0.000 0.000 0.300 28 V C -1.040 174.954 176.094 -0.167 0.000 1.251 28 V CA -0.305 61.821 62.300 -0.289 0.000 0.972 28 V CB 1.833 33.345 31.823 -0.517 0.000 1.065 28 V HN 0.963 nan 8.190 nan 0.000 0.431 29 Q N 4.067 123.826 119.800 -0.067 0.000 2.439 29 Q HA -0.262 4.078 4.340 -0.000 0.000 0.325 29 Q C 0.647 176.650 176.000 0.004 0.000 1.372 29 Q CA 1.375 57.171 55.803 -0.011 0.000 0.909 29 Q CB -1.158 27.586 28.738 0.010 0.000 1.167 29 Q HN 1.274 nan 8.270 nan 0.000 0.418 30 N N -2.227 116.475 118.700 0.002 0.000 2.828 30 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 30 N C -0.602 174.921 175.510 0.021 0.000 1.044 30 N CA 1.347 54.406 53.050 0.015 0.000 0.851 30 N CB -0.753 37.748 38.487 0.023 0.000 1.136 30 N HN 0.657 nan 8.380 nan 0.000 0.572 31 V N -3.299 116.624 119.914 0.016 0.000 3.158 31 V HA 0.906 5.026 4.120 -0.000 0.000 0.315 31 V C -0.130 175.982 176.094 0.030 0.000 1.148 31 V CA -0.290 62.041 62.300 0.052 0.000 1.042 31 V CB 2.188 34.086 31.823 0.125 0.000 1.101 31 V HN 0.381 nan 8.190 nan 0.000 0.448 32 K N 0.375 120.827 120.400 0.086 0.000 2.557 32 K HA 0.780 5.100 4.320 -0.000 0.000 0.261 32 K C -1.462 175.208 176.600 0.116 0.000 0.932 32 K CA -0.443 55.882 56.287 0.064 0.000 0.829 32 K CB 2.155 34.669 32.500 0.024 0.000 1.358 32 K HN 0.765 nan 8.250 nan 0.000 0.430 33 S N 0.694 116.442 115.700 0.079 0.000 2.569 33 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 33 S C -1.309 173.179 174.600 -0.185 0.000 1.111 33 S CA -0.675 57.518 58.200 -0.012 0.000 0.887 33 S CB 2.183 65.371 63.200 -0.020 0.000 1.095 33 S HN 0.635 nan 8.310 nan 0.000 0.476 34 T N 1.876 116.378 114.554 -0.088 0.000 2.916 34 T HA 0.564 4.913 4.350 -0.000 0.000 0.298 34 T C 0.174 174.942 174.700 0.112 0.000 1.031 34 T CA -0.794 61.278 62.100 -0.045 0.000 0.993 34 T CB 1.673 70.512 68.868 -0.048 0.000 1.045 34 T HN 0.755 nan 8.240 nan 0.000 0.454 35 T N 0.486 115.110 114.554 0.117 0.000 2.726 35 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 35 T C 0.955 175.762 174.700 0.178 0.000 1.013 35 T CA -0.910 61.311 62.100 0.203 0.000 0.996 35 T CB -0.013 68.820 68.868 -0.059 0.000 1.016 35 T HN 0.681 nan 8.240 nan 0.000 0.529 36 I N -0.609 120.117 120.570 0.260 0.000 3.004 36 I HA 0.584 4.754 4.170 -0.000 0.000 0.287 36 I C 0.427 176.802 176.117 0.429 0.000 1.144 36 I CA -1.217 60.237 61.300 0.257 0.000 1.353 36 I CB 0.051 38.184 38.000 0.223 0.000 1.417 36 I HN 0.815 nan 8.210 nan 0.000 0.602 37 A N 4.446 127.481 122.820 0.358 0.000 2.354 37 A HA 0.643 4.963 4.320 -0.000 0.000 0.269 37 A C -0.334 177.461 177.584 0.352 0.000 1.109 37 A CA -0.419 51.890 52.037 0.453 0.000 0.800 37 A CB 0.697 19.904 19.000 0.345 0.000 1.045 37 A HN 0.593 nan 8.150 nan 0.000 0.489 38 V N 2.638 122.768 119.914 0.359 0.000 2.638 38 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 38 V C -0.021 176.149 176.094 0.127 0.000 1.052 38 V CA -0.818 61.558 62.300 0.128 0.000 0.885 38 V CB 1.774 33.502 31.823 -0.157 0.000 0.999 38 V HN 1.058 nan 8.190 nan 0.000 0.424 39 R N 2.876 123.429 120.500 0.088 0.000 2.390 39 R HA 0.723 5.063 4.340 -0.000 0.000 0.291 39 R C 0.179 176.534 176.300 0.091 0.000 1.070 39 R CA 1.115 57.279 56.100 0.106 0.000 1.014 39 R CB 0.666 31.012 30.300 0.076 0.000 1.007 39 R HN 1.405 nan 8.270 nan 0.000 0.466 40 G N 1.291 110.191 108.800 0.165 0.000 2.355 40 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.619 40 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.619 40 G C -0.143 174.893 174.900 0.227 0.000 1.337 40 G CA -0.206 44.986 45.100 0.154 0.000 0.993 40 G HN 0.797 nan 8.290 nan 0.000 0.599 41 S N -1.501 114.297 115.700 0.162 0.000 2.558 41 S HA 0.228 4.698 4.470 -0.000 0.000 0.217 41 S C 0.818 175.346 174.600 -0.120 0.000 0.975 41 S CA 1.118 59.386 58.200 0.113 0.000 0.912 41 S CB 0.242 63.514 63.200 0.119 0.000 0.776 41 S HN 0.621 nan 8.310 nan 0.000 0.526 42 Q N 2.141 121.857 119.800 -0.140 0.000 2.719 42 Q HA 0.305 4.645 4.340 -0.000 0.000 0.376 42 Q C -2.821 173.019 176.000 -0.266 0.000 0.856 42 Q CA -1.650 54.020 55.803 -0.221 0.000 1.038 42 Q CB 1.477 30.145 28.738 -0.117 0.000 1.418 42 Q HN 0.440 nan 8.270 nan 0.000 0.395 43 P HA -0.015 nan 4.420 nan 0.000 0.268 43 P C -0.319 176.525 177.300 -0.760 0.000 1.205 43 P CA 0.249 63.002 63.100 -0.579 0.000 0.771 43 P CB 1.402 32.670 31.700 -0.719 0.000 0.858 44 S N 2.682 118.008 115.700 -0.624 0.000 2.478 44 S HA 0.406 4.876 4.470 -0.000 0.000 0.312 44 S C 0.370 174.714 174.600 -0.427 0.000 1.094 44 S CA -0.766 57.179 58.200 -0.425 0.000 1.081 44 S CB 0.192 63.279 63.200 -0.188 0.000 1.007 44 S HN 0.444 nan 8.310 nan 0.000 0.475 45 W N 1.560 122.883 121.300 0.040 0.000 2.728 45 W HA 0.221 4.881 4.660 -0.000 0.000 0.270 45 W C 0.248 176.784 176.519 0.029 0.000 1.150 45 W CA -0.134 57.247 57.345 0.059 0.000 1.518 45 W CB -0.455 29.070 29.460 0.109 0.000 1.069 45 W HN 0.614 nan 8.180 nan 0.000 0.590 46 E N 1.213 121.559 120.200 0.244 0.000 2.210 46 E HA -0.254 4.096 4.350 -0.000 0.000 0.201 46 E C -0.235 176.416 176.600 0.084 0.000 1.339 46 E CA 1.000 57.472 56.400 0.119 0.000 0.699 46 E CB -1.831 27.902 29.700 0.055 0.000 1.126 46 E HN 0.490 nan 8.360 nan 0.000 0.355 47 Q N 0.814 120.677 119.800 0.105 0.000 2.340 47 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 47 Q C -1.029 174.874 176.000 -0.163 0.000 1.031 47 Q CA -0.760 54.999 55.803 -0.073 0.000 0.804 47 Q CB 1.271 29.954 28.738 -0.092 0.000 1.286 47 Q HN -0.067 nan 8.270 nan 0.000 0.448 48 D N 3.108 123.323 120.400 -0.309 0.000 2.193 48 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 48 D C -0.936 175.007 176.300 -0.595 0.000 1.034 48 D CA 0.137 53.983 54.000 -0.256 0.000 0.902 48 D CB 0.914 41.629 40.800 -0.141 0.000 1.182 48 D HN 0.338 nan 8.370 nan 0.000 0.436 49 F N 0.552 120.423 119.950 -0.133 0.000 2.563 49 F HA 0.458 4.985 4.527 -0.000 0.000 0.316 49 F C 0.038 175.603 175.800 -0.390 0.000 1.076 49 F CA -1.086 56.740 58.000 -0.289 0.000 0.921 49 F CB 1.802 40.630 39.000 -0.286 0.000 1.209 49 F HN 0.022 nan 8.300 nan 0.000 0.462 50 M N 3.017 122.390 119.600 -0.380 0.000 2.383 50 M HA 0.627 5.107 4.480 -0.000 0.000 0.325 50 M C -1.859 174.070 176.300 -0.618 0.000 1.092 50 M CA -0.594 54.497 55.300 -0.348 0.000 0.961 50 M CB 1.159 33.643 32.600 -0.193 0.000 1.672 50 M HN 0.392 nan 8.290 nan 0.000 0.438 51 F N 1.626 121.572 119.950 -0.006 0.000 2.540 51 F HA 0.462 4.989 4.527 -0.000 0.000 0.317 51 F C -0.037 175.776 175.800 0.022 0.000 1.104 51 F CA -0.734 57.268 58.000 0.004 0.000 0.913 51 F CB 1.665 40.653 39.000 -0.019 0.000 1.170 51 F HN 0.467 nan 8.300 nan 0.000 0.450 52 E N 3.860 124.178 120.200 0.197 0.000 2.089 52 E HA 0.336 4.686 4.350 -0.000 0.000 0.284 52 E C -0.769 175.926 176.600 0.159 0.000 1.023 52 E CA -0.342 56.145 56.400 0.144 0.000 0.819 52 E CB 0.954 30.709 29.700 0.092 0.000 1.076 52 E HN 0.251 nan 8.360 nan 0.000 0.396 53 I N 3.637 124.313 120.570 0.177 0.000 2.354 53 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 53 I C 0.498 176.672 176.117 0.095 0.000 0.989 53 I CA -0.731 60.670 61.300 0.168 0.000 1.188 53 I CB 1.114 39.306 38.000 0.320 0.000 1.342 53 I HN 0.510 nan 8.210 nan 0.000 0.457 54 N N 5.453 124.189 118.700 0.060 0.000 2.194 54 N HA 0.142 4.882 4.740 -0.000 0.000 0.231 54 N C -0.175 175.340 175.510 0.008 0.000 1.247 54 N CA -0.599 52.466 53.050 0.025 0.000 0.884 54 N CB 0.663 39.166 38.487 0.028 0.000 1.146 54 N HN 0.659 nan 8.380 nan 0.000 0.516 55 R N -0.750 119.757 120.500 0.012 0.000 2.604 55 R HA 0.376 4.716 4.340 -0.000 0.000 0.270 55 R C -1.075 175.226 176.300 0.002 0.000 1.052 55 R CA -0.853 55.248 56.100 0.001 0.000 0.902 55 R CB 0.699 31.008 30.300 0.015 0.000 1.233 55 R HN -0.036 nan 8.270 nan 0.000 0.455 56 L N 1.497 122.709 121.223 -0.019 0.000 2.769 56 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 56 L C -0.127 176.754 176.870 0.017 0.000 1.163 56 L CA -0.125 54.701 54.840 -0.023 0.000 0.962 56 L CB -0.020 41.986 42.059 -0.089 0.000 1.258 56 L HN 0.749 nan 8.230 nan 0.000 0.513 57 D N 0.053 120.474 120.400 0.035 0.000 2.387 57 D HA 0.390 5.030 4.640 -0.000 0.000 0.251 57 D C 0.922 177.281 176.300 0.098 0.000 1.141 57 D CA -0.358 53.682 54.000 0.066 0.000 0.987 57 D CB 1.666 42.502 40.800 0.060 0.000 1.116 57 D HN -0.060 nan 8.370 nan 0.000 0.491 58 L N -1.829 119.498 121.223 0.172 0.000 7.692 58 L HA -0.097 4.242 4.340 -0.000 0.000 0.063 58 L C 0.735 177.713 176.870 0.179 0.000 1.303 58 L CA 0.934 55.957 54.840 0.305 0.000 1.475 58 L CB -1.862 40.338 42.059 0.235 0.000 2.877 58 L HN 0.890 nan 8.230 nan 0.000 1.176 59 G N -1.150 107.728 108.800 0.130 0.000 2.687 59 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 59 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 59 G C -2.196 172.517 174.900 -0.312 0.000 1.420 59 G CA -0.388 44.457 45.100 -0.426 0.000 0.796 59 G HN 0.592 nan 8.290 nan 0.000 0.485 60 L N 0.940 121.865 121.223 -0.496 0.000 2.257 60 L HA 0.662 5.002 4.340 -0.000 0.000 0.290 60 L C 0.170 176.878 176.870 -0.271 0.000 1.044 60 L CA -0.204 54.428 54.840 -0.346 0.000 0.810 60 L CB 1.121 42.974 42.059 -0.344 0.000 1.193 60 L HN 0.401 nan 8.230 nan 0.000 0.425 61 T N 4.854 119.357 114.554 -0.085 0.000 2.771 61 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 61 T C -0.366 174.319 174.700 -0.024 0.000 0.954 61 T CA -0.329 61.804 62.100 0.056 0.000 1.045 61 T CB 1.057 70.018 68.868 0.154 0.000 0.917 61 T HN 0.368 nan 8.240 nan 0.000 0.484 62 V N 4.441 124.349 119.914 -0.010 0.000 2.357 62 V HA 0.377 4.496 4.120 -0.000 0.000 0.284 62 V C 0.009 176.089 176.094 -0.022 0.000 1.018 62 V CA -0.771 61.505 62.300 -0.040 0.000 0.841 62 V CB 1.322 33.113 31.823 -0.052 0.000 0.991 62 V HN 0.851 nan 8.190 nan 0.000 0.437 63 E N 3.379 123.567 120.200 -0.021 0.000 2.187 63 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 63 E C -1.322 175.194 176.600 -0.140 0.000 0.896 63 E CA -0.692 55.653 56.400 -0.092 0.000 0.766 63 E CB 2.751 32.480 29.700 0.047 0.000 1.142 63 E HN 0.441 nan 8.360 nan 0.000 0.408 64 V N 3.246 123.003 119.914 -0.262 0.000 2.384 64 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 64 V C -0.997 174.847 176.094 -0.417 0.000 1.020 64 V CA -0.785 61.393 62.300 -0.203 0.000 0.850 64 V CB 0.353 32.184 31.823 0.014 0.000 0.987 64 V HN 0.620 nan 8.190 nan 0.000 0.436 65 W N 2.710 123.760 121.300 -0.418 0.000 2.573 65 W HA 0.496 5.156 4.660 -0.000 0.000 0.326 65 W C 0.274 176.540 176.519 -0.422 0.000 1.049 65 W CA -0.499 56.539 57.345 -0.511 0.000 1.220 65 W CB 1.242 30.162 29.460 -0.900 0.000 1.373 65 W HN 0.364 nan 8.180 nan 0.000 0.507 66 N N 3.407 122.129 118.700 0.038 0.000 2.408 66 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 66 N C -0.524 175.063 175.510 0.128 0.000 1.064 66 N CA -0.299 52.782 53.050 0.052 0.000 0.952 66 N CB 0.678 39.147 38.487 -0.031 0.000 1.093 66 N HN 0.349 nan 8.380 nan 0.000 0.490 67 K N 1.891 122.397 120.400 0.176 0.000 2.379 67 K HA 0.392 4.712 4.320 -0.000 0.000 0.284 67 K C 0.084 176.721 176.600 0.061 0.000 1.044 67 K CA -0.365 56.056 56.287 0.224 0.000 0.974 67 K CB 0.290 32.970 32.500 0.299 0.000 0.962 67 K HN 0.611 nan 8.250 nan 0.000 0.474 68 G N 2.676 111.472 108.800 -0.007 0.000 2.630 68 G HA2 0.256 4.215 3.960 -0.000 0.000 0.296 68 G HA3 0.256 4.215 3.960 -0.000 0.000 0.296 68 G C -0.011 174.805 174.900 -0.139 0.000 1.285 68 G CA -0.826 44.176 45.100 -0.163 0.000 0.958 68 G HN 0.633 nan 8.290 nan 0.000 0.479 69 L N -0.043 121.064 121.223 -0.193 0.000 2.027 69 L HA 0.208 4.548 4.340 -0.000 0.000 0.206 69 L C 2.151 178.957 176.870 -0.107 0.000 1.074 69 L CA 1.776 56.538 54.840 -0.129 0.000 0.745 69 L CB -0.229 41.752 42.059 -0.130 0.000 0.898 69 L HN 0.596 nan 8.230 nan 0.000 0.433 70 I N -3.007 117.460 120.570 -0.172 0.000 3.790 70 I HA 0.079 4.249 4.170 -0.000 0.000 0.305 70 I C -0.268 175.975 176.117 0.212 0.000 1.253 70 I CA -0.065 61.242 61.300 0.011 0.000 1.355 70 I CB 0.199 38.226 38.000 0.045 0.000 1.137 70 I HN 0.341 nan 8.210 nan 0.000 0.435 71 W N -0.207 121.104 121.300 0.018 0.000 3.118 71 W HA 0.622 5.282 4.660 0.000 0.000 0.328 71 W C -1.863 174.687 176.519 0.052 0.000 1.239 71 W CA -0.958 56.401 57.345 0.023 0.000 1.176 71 W CB 0.336 29.815 29.460 0.031 0.000 1.433 71 W HN -0.340 nan 8.180 nan 0.000 0.562 72 D N 1.034 121.606 120.400 0.287 0.000 2.228 72 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 72 D C -0.750 175.862 176.300 0.520 0.000 0.995 72 D CA -0.372 53.793 54.000 0.276 0.000 0.903 72 D CB 2.041 42.954 40.800 0.188 0.000 1.205 72 D HN 0.356 nan 8.370 nan 0.000 0.459 73 T N 1.082 115.928 114.554 0.487 0.000 2.812 73 T HA 0.314 4.663 4.350 -0.000 0.000 0.282 73 T C 0.203 175.029 174.700 0.210 0.000 0.990 73 T CA -0.635 61.703 62.100 0.396 0.000 0.960 73 T CB 1.125 70.137 68.868 0.239 0.000 0.948 73 T HN 0.241 nan 8.240 nan 0.000 0.438 74 M N 4.474 124.009 119.600 -0.109 0.000 2.238 74 M HA 0.187 4.667 4.480 -0.000 0.000 0.350 74 M C 0.432 176.532 176.300 -0.334 0.000 1.321 74 M CA 0.072 54.954 55.300 -0.697 0.000 1.097 74 M CB 0.520 32.458 32.600 -1.103 0.000 1.713 74 M HN 0.472 nan 8.290 nan 0.000 0.455 75 V N 4.415 124.127 119.914 -0.337 0.000 2.379 75 V HA 0.293 4.413 4.120 -0.000 0.000 0.243 75 V C 1.139 177.170 176.094 -0.105 0.000 1.035 75 V CA 1.434 63.613 62.300 -0.203 0.000 1.035 75 V CB -0.323 31.323 31.823 -0.296 0.000 0.673 75 V HN 1.058 nan 8.190 nan 0.000 0.457 76 G N -1.573 107.129 108.800 -0.164 0.000 2.349 76 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 76 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 76 G C -1.278 173.552 174.900 -0.118 0.000 1.380 76 G CA -0.057 44.993 45.100 -0.083 0.000 0.811 76 G HN 0.007 nan 8.290 nan 0.000 0.519 77 T N -1.051 113.474 114.554 -0.049 0.000 2.901 77 T HA 0.790 5.140 4.350 -0.000 0.000 0.293 77 T C -1.292 173.436 174.700 0.047 0.000 1.084 77 T CA -0.559 61.527 62.100 -0.024 0.000 1.008 77 T CB 2.037 70.886 68.868 -0.031 0.000 1.170 77 T HN 1.337 nan 8.240 nan 0.000 0.509 78 V N 1.189 121.142 119.914 0.066 0.000 3.012 78 V HA 0.768 4.888 4.120 -0.000 0.000 0.307 78 V C -2.137 174.054 176.094 0.162 0.000 1.166 78 V CA -0.834 61.531 62.300 0.109 0.000 0.974 78 V CB 2.291 34.164 31.823 0.083 0.000 1.040 78 V HN 0.945 nan 8.190 nan 0.000 0.428 79 W N 6.641 127.934 121.300 -0.012 0.000 2.532 79 W HA 0.807 5.467 4.660 -0.000 0.000 0.321 79 W C -1.173 175.339 176.519 -0.012 0.000 1.037 79 W CA -0.686 56.649 57.345 -0.018 0.000 1.220 79 W CB 1.573 31.026 29.460 -0.013 0.000 1.361 79 W HN 0.491 nan 8.180 nan 0.000 0.468 80 I N 9.185 129.360 120.570 -0.659 0.000 2.411 80 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 80 I C -1.834 173.672 176.117 -1.018 0.000 1.012 80 I CA -2.305 58.641 61.300 -0.591 0.000 1.119 80 I CB 1.597 39.396 38.000 -0.336 0.000 1.261 80 I HN 0.133 nan 8.210 nan 0.000 0.448 81 P HA 0.080 nan 4.420 nan 0.000 0.268 81 P C 0.790 177.885 177.300 -0.342 0.000 1.204 81 P CA -0.034 62.596 63.100 -0.783 0.000 0.768 81 P CB 1.135 32.649 31.700 -0.309 0.000 0.842 82 L N 2.449 123.548 121.223 -0.207 0.000 2.093 82 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 82 L C 2.741 179.681 176.870 0.115 0.000 1.085 82 L CA 1.462 56.316 54.840 0.023 0.000 0.755 82 L CB -0.587 41.540 42.059 0.113 0.000 0.904 82 L HN 0.453 nan 8.230 nan 0.000 0.435 83 R N 0.367 120.885 120.500 0.031 0.000 2.193 83 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 83 R C 1.755 178.076 176.300 0.036 0.000 1.110 83 R CA 1.715 57.828 56.100 0.021 0.000 0.988 83 R CB -0.023 30.284 30.300 0.012 0.000 0.871 83 R HN 0.440 nan 8.270 nan 0.000 0.458 84 T N -2.269 112.306 114.554 0.034 0.000 3.105 84 T HA 0.301 4.651 4.350 -0.000 0.000 0.253 84 T C 0.767 175.502 174.700 0.059 0.000 1.047 84 T CA -0.422 61.701 62.100 0.038 0.000 0.944 84 T CB -0.087 68.792 68.868 0.018 0.000 1.016 84 T HN 0.007 nan 8.240 nan 0.000 0.544 85 I N 3.811 124.445 120.570 0.107 0.000 2.710 85 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 85 I C 1.135 177.366 176.117 0.189 0.000 1.181 85 I CA -0.584 60.785 61.300 0.114 0.000 1.430 85 I CB 0.574 38.599 38.000 0.042 0.000 1.367 85 I HN 0.350 nan 8.210 nan 0.000 0.577 86 R N 6.251 126.825 120.500 0.124 0.000 2.623 86 R HA 0.077 4.417 4.340 -0.000 0.000 0.271 86 R C -0.808 175.612 176.300 0.201 0.000 1.043 86 R CA -0.276 55.901 56.100 0.128 0.000 1.083 86 R CB 0.314 30.662 30.300 0.079 0.000 0.974 86 R HN 0.577 nan 8.270 nan 0.000 0.436 87 Q N 1.989 121.892 119.800 0.171 0.000 2.421 87 Q HA 0.243 4.583 4.340 -0.000 0.000 0.242 87 Q C -0.965 175.115 176.000 0.133 0.000 1.024 87 Q CA -0.266 55.646 55.803 0.182 0.000 0.891 87 Q CB 1.571 30.375 28.738 0.110 0.000 1.222 87 Q HN 0.695 nan 8.270 nan 0.000 0.483 88 S N 1.468 117.270 115.700 0.169 0.000 2.543 88 S HA 0.221 4.690 4.470 -0.000 0.000 0.274 88 S C -0.373 174.333 174.600 0.176 0.000 1.149 88 S CA -0.754 57.510 58.200 0.107 0.000 0.866 88 S CB 0.758 63.975 63.200 0.029 0.000 1.111 88 S HN 0.746 nan 8.310 nan 0.000 0.457 89 N N 2.155 120.915 118.700 0.100 0.000 2.398 89 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 89 N C 0.137 175.640 175.510 -0.012 0.000 1.122 89 N CA -0.037 53.082 53.050 0.116 0.000 0.866 89 N CB 0.042 38.573 38.487 0.074 0.000 0.970 89 N HN 0.742 nan 8.380 nan 0.000 0.462 90 E N 1.127 121.225 120.200 -0.170 0.000 2.167 90 E HA 0.031 4.381 4.350 -0.000 0.000 0.284 90 E C -0.816 175.480 176.600 -0.507 0.000 1.016 90 E CA -0.561 55.703 56.400 -0.226 0.000 0.817 90 E CB 0.686 30.298 29.700 -0.147 0.000 1.080 90 E HN 0.312 nan 8.360 nan 0.000 0.397 91 E N 3.026 123.031 120.200 -0.326 0.000 2.414 91 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 91 E C -0.379 176.104 176.600 -0.196 0.000 1.000 91 E CA 0.058 56.307 56.400 -0.251 0.000 0.914 91 E CB 0.614 30.280 29.700 -0.057 0.000 0.948 91 E HN 0.598 nan 8.360 nan 0.000 0.444 92 G N 3.359 112.065 108.800 -0.157 0.000 2.597 92 G HA2 0.338 4.298 3.960 -0.000 0.000 0.317 92 G HA3 0.338 4.298 3.960 -0.000 0.000 0.317 92 G C -1.917 172.950 174.900 -0.055 0.000 1.230 92 G CA -1.067 43.977 45.100 -0.094 0.000 0.996 92 G HN 0.560 nan 8.290 nan 0.000 0.490 93 P HA 0.171 nan 4.420 nan 0.000 0.236 93 P C 0.866 178.110 177.300 -0.094 0.000 1.177 93 P CA 1.123 64.192 63.100 -0.051 0.000 0.773 93 P CB 0.478 32.160 31.700 -0.030 0.000 0.878 94 G N 0.254 108.998 108.800 -0.095 0.000 2.662 94 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 94 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 94 G C -1.338 173.467 174.900 -0.159 0.000 1.271 94 G CA -0.818 44.195 45.100 -0.145 0.000 0.816 94 G HN 0.228 nan 8.290 nan 0.000 0.608 95 E N -0.825 119.280 120.200 -0.159 0.000 2.227 95 E HA 0.469 4.818 4.350 -0.000 0.000 0.268 95 E C -0.756 175.740 176.600 -0.174 0.000 0.907 95 E CA -0.722 55.616 56.400 -0.105 0.000 0.786 95 E CB 1.550 31.241 29.700 -0.015 0.000 1.191 95 E HN 0.477 nan 8.360 nan 0.000 0.411 96 W N 3.026 124.330 121.300 0.007 0.000 2.356 96 W HA 0.236 4.895 4.660 -0.000 0.000 0.311 96 W C -0.407 176.118 176.519 0.011 0.000 1.328 96 W CA -0.187 57.164 57.345 0.009 0.000 1.251 96 W CB 0.337 29.795 29.460 -0.002 0.000 1.280 96 W HN 0.167 nan 8.180 nan 0.000 0.524 97 L N 4.043 125.396 121.223 0.218 0.000 2.333 97 L HA 0.399 4.739 4.340 -0.000 0.000 0.280 97 L C 0.256 177.235 176.870 0.181 0.000 1.004 97 L CA -0.881 54.048 54.840 0.148 0.000 0.820 97 L CB 1.572 43.678 42.059 0.080 0.000 1.247 97 L HN 0.211 nan 8.230 nan 0.000 0.416 98 T N 4.288 118.931 114.554 0.148 0.000 2.834 98 T HA 0.333 4.683 4.350 -0.000 0.000 0.298 98 T C 0.312 175.111 174.700 0.165 0.000 0.966 98 T CA -0.302 61.893 62.100 0.158 0.000 1.141 98 T CB 0.291 69.217 68.868 0.096 0.000 0.905 98 T HN 0.264 nan 8.240 nan 0.000 0.535 99 L N 3.067 124.412 121.223 0.202 0.000 2.397 99 L HA 0.272 4.612 4.340 -0.000 0.000 0.271 99 L C 0.806 177.771 176.870 0.158 0.000 1.148 99 L CA -0.706 54.236 54.840 0.171 0.000 0.825 99 L CB 0.367 42.546 42.059 0.201 0.000 1.117 99 L HN 0.565 nan 8.230 nan 0.000 0.456 100 D N 1.803 122.268 120.400 0.108 0.000 2.295 100 D HA 0.117 4.757 4.640 -0.000 0.000 0.248 100 D C 0.054 176.383 176.300 0.049 0.000 1.154 100 D CA 0.019 54.069 54.000 0.084 0.000 0.857 100 D CB 1.372 42.208 40.800 0.060 0.000 1.117 100 D HN 0.449 nan 8.370 nan 0.000 0.468 113 T N -0.459 114.092 114.554 -0.006 0.000 3.129 113 T HA 0.426 4.776 4.350 -0.000 0.000 0.267 113 T C 0.431 175.128 174.700 -0.005 0.000 1.018 113 T CA 0.030 62.128 62.100 -0.003 0.000 0.903 113 T CB 0.166 69.033 68.868 -0.001 0.000 1.067 113 T HN 0.301 nan 8.240 nan 0.000 0.549 114 K N 2.063 122.456 120.400 -0.011 0.000 2.218 114 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 114 K C -0.713 175.875 176.600 -0.021 0.000 1.022 114 K CA -0.777 55.501 56.287 -0.015 0.000 0.946 114 K CB 0.471 32.959 32.500 -0.021 0.000 1.000 114 K HN 0.149 nan 8.250 nan 0.000 0.468 115 D N 4.193 124.583 120.400 -0.018 0.000 2.458 115 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 115 D C -2.036 174.225 176.300 -0.066 0.000 1.146 115 D CA -1.147 52.842 54.000 -0.019 0.000 0.877 115 D CB 0.277 41.074 40.800 -0.005 0.000 1.176 115 D HN 0.270 nan 8.370 nan 0.000 0.461 116 P HA 0.029 nan 4.420 nan 0.000 0.269 116 P C -0.511 176.566 177.300 -0.371 0.000 1.215 116 P CA -0.196 62.743 63.100 -0.269 0.000 0.780 116 P CB 0.568 32.116 31.700 -0.254 0.000 0.898 117 T N 2.784 117.000 114.554 -0.563 0.000 2.779 117 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 117 T C -0.588 173.596 174.700 -0.860 0.000 0.987 117 T CA 0.001 61.795 62.100 -0.509 0.000 0.966 117 T CB 0.108 68.782 68.868 -0.322 0.000 0.933 117 T HN 0.136 nan 8.240 nan 0.000 0.442 118 F N 2.876 122.651 119.950 -0.291 0.000 2.507 118 F HA 0.415 4.942 4.527 -0.000 0.000 0.328 118 F C 0.461 176.098 175.800 -0.272 0.000 1.136 118 F CA -1.040 56.813 58.000 -0.245 0.000 0.930 118 F CB 1.413 40.356 39.000 -0.094 0.000 1.166 118 F HN 0.495 nan 8.300 nan 0.000 0.436 119 H N 2.691 121.923 119.070 0.270 0.000 2.499 119 H HA 0.713 5.269 4.556 -0.000 0.000 0.340 119 H C -0.393 175.086 175.328 0.253 0.000 1.148 119 H CA -0.870 55.342 56.048 0.274 0.000 1.215 119 H CB 1.928 31.888 29.762 0.331 0.000 1.529 119 H HN 0.587 nan 8.280 nan 0.000 0.510 120 R N 1.231 121.945 120.500 0.356 0.000 2.725 120 R HA 0.583 4.923 4.340 -0.000 0.000 0.277 120 R C -0.787 175.721 176.300 0.346 0.000 0.987 120 R CA -0.838 55.464 56.100 0.336 0.000 0.901 120 R CB 2.743 33.245 30.300 0.336 0.000 1.207 120 R HN 0.494 nan 8.270 nan 0.000 0.463 121 I N 2.145 122.892 120.570 0.295 0.000 2.569 121 I HA 0.339 4.509 4.170 -0.000 0.000 0.296 121 I C -1.392 174.656 176.117 -0.115 0.000 1.028 121 I CA -1.345 60.036 61.300 0.135 0.000 1.082 121 I CB 1.878 39.942 38.000 0.106 0.000 1.264 121 I HN 0.472 nan 8.210 nan 0.000 0.429 122 L N 8.353 129.281 121.223 -0.493 0.000 2.255 122 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 122 L C -1.536 175.118 176.870 -0.359 0.000 1.046 122 L CA -0.012 54.320 54.840 -0.845 0.000 0.816 122 L CB 1.060 42.266 42.059 -1.422 0.000 1.197 122 L HN 0.607 nan 8.230 nan 0.000 0.427 123 L N 4.490 125.557 121.223 -0.260 0.000 2.464 123 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 123 L C -1.359 175.454 176.870 -0.095 0.000 0.965 123 L CA -0.353 54.415 54.840 -0.121 0.000 0.833 123 L CB 2.004 44.014 42.059 -0.082 0.000 1.296 123 L HN 0.623 nan 8.230 nan 0.000 0.405 124 D N 3.398 123.772 120.400 -0.042 0.000 2.181 124 D HA 0.827 5.467 4.640 -0.000 0.000 0.248 124 D C -1.193 175.125 176.300 0.029 0.000 1.020 124 D CA 0.029 54.031 54.000 0.003 0.000 0.891 124 D CB 2.099 42.921 40.800 0.036 0.000 1.187 124 D HN 0.791 nan 8.370 nan 0.000 0.443 125 A N 2.649 125.496 122.820 0.044 0.000 2.517 125 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 125 A C -1.706 175.910 177.584 0.052 0.000 1.050 125 A CA -0.814 51.214 52.037 -0.016 0.000 0.694 125 A CB 0.958 19.891 19.000 -0.113 0.000 1.277 125 A HN 0.859 nan 8.150 nan 0.000 0.400 126 H N -0.990 117.989 119.070 -0.151 0.000 3.086 126 H HA 0.703 5.259 4.556 -0.000 0.000 0.353 126 H C -1.803 173.442 175.328 -0.138 0.000 1.134 126 H CA -0.853 55.135 56.048 -0.100 0.000 1.248 126 H CB 0.575 30.323 29.762 -0.023 0.000 1.878 126 H HN 0.356 nan 8.280 nan 0.000 0.527 127 F N 2.079 122.057 119.950 0.046 0.000 2.396 127 F HA 0.352 4.879 4.527 -0.000 0.000 0.343 127 F C 0.739 176.570 175.800 0.051 0.000 1.104 127 F CA 0.064 58.070 58.000 0.011 0.000 1.161 127 F CB 1.247 40.256 39.000 0.015 0.000 1.146 127 F HN 0.833 nan 8.300 nan 0.000 0.522 128 E N 0.000 120.344 120.200 0.241 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 56.496 56.400 0.161 0.000 0.976 128 E CB 0.000 29.788 29.700 0.147 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440