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 1h8d_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GXXXXXXXXX XXXcXSSVLI DATA SEQUENCE VVC 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 5.841 125.789 119.914 0.057 0.000 2.439 17 V HA 0.423 4.503 4.120 -0.067 0.000 0.282 17 V C 0.896 177.023 176.094 0.054 0.000 1.039 17 V CA -0.246 62.086 62.300 0.052 0.000 0.913 17 V CB 1.203 33.058 31.823 0.053 0.000 0.983 17 V HN 0.864 nan 8.190 nan 0.000 0.460 18 E N 1.700 121.926 120.200 0.043 0.000 2.637 18 E HA -0.176 4.134 4.350 -0.067 0.000 0.265 18 E C 0.551 177.178 176.600 0.046 0.000 1.073 18 E CA 0.963 57.388 56.400 0.042 0.000 0.778 18 E CB -1.116 28.612 29.700 0.047 0.000 1.362 18 E HN 1.001 nan 8.360 nan 0.000 0.413 19 G N -0.066 108.756 108.800 0.037 0.000 2.736 19 G HA2 0.703 4.623 3.960 -0.067 0.000 0.229 19 G HA3 0.703 4.623 3.960 -0.067 0.000 0.229 19 G C -0.077 174.832 174.900 0.015 0.000 1.380 19 G CA 0.372 45.489 45.100 0.028 0.000 1.040 19 G HN 0.350 nan 8.290 nan 0.000 0.568 20 S N -1.210 114.491 115.700 0.003 0.000 2.618 20 S HA 0.494 4.923 4.470 -0.067 0.000 0.277 20 S C -1.599 172.993 174.600 -0.012 0.000 1.138 20 S CA -0.833 57.367 58.200 0.000 0.000 0.844 20 S CB 2.029 65.233 63.200 0.006 0.000 1.127 20 S HN 0.346 nan 8.310 nan 0.000 0.474 21 D N 1.768 122.166 120.400 -0.002 0.000 2.455 21 D HA 0.484 5.084 4.640 -0.067 0.000 0.241 21 D C 0.644 176.954 176.300 0.017 0.000 1.138 21 D CA 0.504 54.506 54.000 0.004 0.000 0.877 21 D CB 0.797 41.619 40.800 0.038 0.000 1.187 21 D HN 0.867 nan 8.370 nan 0.000 0.451 22 A N 2.860 125.692 122.820 0.020 0.000 2.406 22 A HA 0.153 4.433 4.320 -0.067 0.000 0.243 22 A C 0.548 178.179 177.584 0.079 0.000 1.082 22 A CA -0.264 51.783 52.037 0.017 0.000 0.786 22 A CB 0.251 19.240 19.000 -0.019 0.000 1.029 22 A HN 0.559 nan 8.150 nan 0.000 0.495 23 E N 0.361 120.550 120.200 -0.019 0.000 2.349 23 E HA 0.242 4.551 4.350 -0.067 0.000 0.262 23 E C -0.261 176.252 176.600 -0.145 0.000 1.088 23 E CA -0.640 55.720 56.400 -0.066 0.000 0.899 23 E CB 0.547 30.205 29.700 -0.071 0.000 1.044 23 E HN 0.457 nan 8.360 nan 0.000 0.420 24 I N 2.015 122.452 120.570 -0.221 0.000 2.668 24 I HA -0.032 4.098 4.170 -0.067 0.000 0.285 24 I C 1.459 177.503 176.117 -0.121 0.000 1.168 24 I CA 1.052 62.210 61.300 -0.237 0.000 1.424 24 I CB -0.583 37.313 38.000 -0.173 0.000 1.377 24 I HN 0.913 nan 8.210 nan 0.000 0.560 25 G N 5.513 114.263 108.800 -0.083 0.000 2.153 25 G HA2 -0.344 3.576 3.960 -0.067 0.000 0.252 25 G HA3 -0.344 3.576 3.960 -0.067 0.000 0.252 25 G C 0.963 175.697 174.900 -0.277 0.000 0.994 25 G CA 0.594 45.610 45.100 -0.141 0.000 0.698 25 G HN 0.625 nan 8.290 nan 0.000 0.521 26 M N -0.127 119.308 119.600 -0.275 0.000 2.319 26 M HA 0.213 4.653 4.480 -0.067 0.000 0.265 26 M C 1.428 177.357 176.300 -0.618 0.000 1.068 26 M CA 1.854 56.940 55.300 -0.355 0.000 1.118 26 M CB 0.277 32.730 32.600 -0.246 0.000 1.395 26 M HN 0.336 nan 8.290 nan 0.000 0.435 27 S N 0.355 115.648 115.700 -0.678 0.000 2.235 27 S HA 0.331 4.760 4.470 -0.067 0.000 0.152 27 S C -2.035 171.925 174.600 -1.067 0.000 1.649 27 S CA -1.238 56.316 58.200 -1.077 0.000 1.277 27 S CB 0.576 63.410 63.200 -0.609 0.000 1.299 27 S HN 0.206 nan 8.310 nan 0.000 0.388 28 P HA 0.056 nan 4.420 nan 0.000 0.237 28 P C 0.715 177.848 177.300 -0.279 0.000 1.178 28 P CA 0.290 63.081 63.100 -0.514 0.000 0.766 28 P CB -0.315 31.162 31.700 -0.372 0.000 0.876 29 W N -0.861 120.427 121.300 -0.019 0.000 3.290 29 W HA 0.409 5.033 4.660 -0.059 0.000 0.287 29 W C 0.602 177.149 176.519 0.046 0.000 1.288 29 W CA -0.662 56.686 57.345 0.006 0.000 1.725 29 W CB -1.452 28.003 29.460 -0.007 0.000 1.103 29 W HN -0.156 nan 8.180 nan 0.000 0.670 30 Q N 1.953 121.765 119.800 0.019 0.000 2.300 30 Q HA 0.293 4.592 4.340 -0.067 0.000 0.280 30 Q C -0.736 175.407 176.000 0.239 0.000 1.033 30 Q CA 0.302 56.178 55.803 0.122 0.000 0.903 30 Q CB 0.946 29.655 28.738 -0.049 0.000 1.195 30 Q HN 0.110 nan 8.270 nan 0.000 0.386 31 V N 5.417 125.507 119.914 0.293 0.000 2.604 31 V HA 0.404 4.484 4.120 -0.067 0.000 0.305 31 V C -0.406 175.913 176.094 0.375 0.000 1.043 31 V CA -0.834 61.642 62.300 0.293 0.000 0.888 31 V CB 1.867 33.825 31.823 0.227 0.000 0.995 31 V HN 0.908 nan 8.190 nan 0.000 0.429 32 M N 5.386 125.154 119.600 0.279 0.000 2.157 32 M HA 0.537 4.976 4.480 -0.067 0.000 0.354 32 M C -1.358 175.029 176.300 0.146 0.000 1.170 32 M CA -0.510 54.899 55.300 0.182 0.000 1.060 32 M CB 0.850 33.320 32.600 -0.217 0.000 1.615 32 M HN 0.536 nan 8.290 nan 0.000 0.460 33 L N 6.067 127.390 121.223 0.166 0.000 2.278 33 L HA 0.364 4.664 4.340 -0.067 0.000 0.287 33 L C -1.025 175.947 176.870 0.171 0.000 1.072 33 L CA -0.170 54.756 54.840 0.143 0.000 0.819 33 L CB 0.396 42.519 42.059 0.106 0.000 1.176 33 L HN 0.676 nan 8.230 nan 0.000 0.435 34 F N 4.419 124.362 119.950 -0.012 0.000 2.449 34 F HA 0.445 4.943 4.527 -0.048 0.000 0.342 34 F C 0.624 176.409 175.800 -0.024 0.000 1.127 34 F CA -0.616 57.365 58.000 -0.032 0.000 0.975 34 F CB 1.107 40.076 39.000 -0.052 0.000 1.146 34 F HN 0.457 nan 8.300 nan 0.000 0.444 35 R N 2.246 122.456 120.500 -0.484 0.000 2.811 35 R HA 0.253 4.552 4.340 -0.067 0.000 0.237 35 R C -0.287 175.669 176.300 -0.574 0.000 1.231 35 R CA -0.374 55.486 56.100 -0.400 0.000 1.070 35 R CB 0.692 30.813 30.300 -0.298 0.000 1.126 35 R HN 0.617 nan 8.270 nan 0.000 0.540 36 S N 1.463 117.065 115.700 -0.163 0.000 2.455 36 S HA 0.223 4.653 4.470 -0.067 0.000 0.278 36 S C -1.948 172.586 174.600 -0.110 0.000 1.216 36 S CA -1.533 56.593 58.200 -0.123 0.000 1.055 36 S CB 0.445 63.600 63.200 -0.075 0.000 0.939 36 S HN 0.354 nan 8.310 nan 0.000 0.494 37 P HA 0.114 nan 4.420 nan 0.000 0.272 37 P C -0.852 176.321 177.300 -0.213 0.000 1.230 37 P CA -0.344 62.684 63.100 -0.121 0.000 0.788 37 P CB 0.371 32.017 31.700 -0.089 0.000 0.949 38 Q N 1.458 121.132 119.800 -0.210 0.000 2.286 38 Q HA 0.155 4.455 4.340 -0.067 0.000 0.265 38 Q C 0.362 176.158 176.000 -0.339 0.000 1.080 38 Q CA 0.395 55.965 55.803 -0.388 0.000 0.906 38 Q CB 0.351 29.042 28.738 -0.078 0.000 1.227 38 Q HN 0.518 nan 8.270 nan 0.000 0.409 39 E N 1.749 121.601 120.200 -0.580 0.000 2.416 39 E HA 0.286 4.595 4.350 -0.067 0.000 0.280 39 E C -1.510 174.977 176.600 -0.188 0.000 1.055 39 E CA -1.030 55.229 56.400 -0.235 0.000 0.825 39 E CB 0.658 30.276 29.700 -0.136 0.000 1.312 39 E HN 0.297 nan 8.360 nan 0.000 0.452 40 L N 2.094 123.322 121.223 0.008 0.000 2.418 40 L HA 0.220 4.519 4.340 -0.067 0.000 0.274 40 L C 0.066 176.955 176.870 0.032 0.000 1.135 40 L CA 0.094 54.977 54.840 0.072 0.000 0.870 40 L CB 0.733 42.850 42.059 0.098 0.000 1.154 40 L HN 0.855 nan 8.230 nan 0.000 0.462 41 L N 5.205 126.450 121.223 0.037 0.000 2.200 41 L HA 0.262 4.561 4.340 -0.067 0.000 0.200 41 L C 0.542 177.445 176.870 0.054 0.000 1.072 41 L CA 0.921 55.774 54.840 0.021 0.000 0.787 41 L CB 0.525 42.584 42.059 0.001 0.000 0.957 41 L HN 0.851 nan 8.230 nan 0.000 0.459 42 c N -2.408 116.248 118.600 0.093 0.000 3.165 42 c HA 0.563 5.092 4.570 -0.067 0.000 0.345 42 c C 0.271 174.464 174.090 0.173 0.000 1.367 42 c CA -0.451 55.941 56.329 0.105 0.000 1.205 42 c CB 0.494 43.025 42.510 0.035 0.000 1.447 42 c HN 0.445 nan 8.230 nan 0.000 0.451 43 G N 0.731 109.641 108.800 0.183 0.000 2.535 43 G HA2 0.948 4.868 3.960 -0.067 0.000 0.303 43 G HA3 0.948 4.868 3.960 -0.067 0.000 0.303 43 G C -0.276 174.737 174.900 0.188 0.000 1.237 43 G CA 0.263 45.502 45.100 0.231 0.000 0.986 43 G HN 2.232 nan 8.290 nan 0.000 0.494 44 A N -1.138 121.810 122.820 0.215 0.000 2.483 44 A HA 0.802 5.082 4.320 -0.067 0.000 0.294 44 A C -0.453 177.269 177.584 0.230 0.000 1.077 44 A CA 0.185 52.342 52.037 0.202 0.000 0.633 44 A CB 0.812 19.924 19.000 0.186 0.000 1.318 44 A HN 2.150 nan 8.150 nan 0.000 0.455 45 S N -0.737 115.100 115.700 0.228 0.000 2.564 45 S HA 0.706 5.135 4.470 -0.067 0.000 0.274 45 S C -1.289 173.455 174.600 0.240 0.000 1.124 45 S CA -0.593 57.761 58.200 0.257 0.000 0.869 45 S CB 1.453 64.797 63.200 0.240 0.000 1.105 45 S HN 1.875 nan 8.310 nan 0.000 0.472 46 L N 2.834 124.215 121.223 0.263 0.000 2.265 46 L HA 0.563 4.862 4.340 -0.067 0.000 0.288 46 L C 0.500 177.479 176.870 0.183 0.000 1.058 46 L CA -0.381 54.595 54.840 0.227 0.000 0.809 46 L CB 0.520 42.707 42.059 0.214 0.000 1.179 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.087 121.768 120.570 0.185 0.000 4.139 47 I HA 0.416 4.546 4.170 -0.067 0.000 0.335 47 I C 0.328 176.539 176.117 0.157 0.000 1.327 47 I CA 0.260 61.640 61.300 0.134 0.000 1.112 47 I CB 0.070 38.145 38.000 0.124 0.000 1.058 47 I HN 0.599 nan 8.210 nan 0.000 0.396 48 S N 0.496 116.341 115.700 0.242 0.000 2.694 48 S HA 0.179 4.608 4.470 -0.067 0.000 0.273 48 S C -0.200 174.637 174.600 0.394 0.000 1.180 48 S CA 0.017 58.402 58.200 0.308 0.000 0.864 48 S CB 0.820 64.209 63.200 0.314 0.000 1.198 48 S HN 0.246 nan 8.310 nan 0.000 0.499 49 D N -0.148 120.479 120.400 0.378 0.000 2.371 49 D HA 0.077 4.676 4.640 -0.067 0.000 0.221 49 D C 1.113 177.486 176.300 0.122 0.000 0.986 49 D CA 0.460 54.599 54.000 0.232 0.000 0.899 49 D CB -0.093 40.625 40.800 -0.136 0.000 0.902 49 D HN 0.419 nan 8.370 nan 0.000 0.530 50 R N -1.548 119.025 120.500 0.122 0.000 2.541 50 R HA 0.176 4.476 4.340 -0.067 0.000 0.332 50 R C -0.830 175.326 176.300 -0.239 0.000 0.951 50 R CA -0.225 55.826 56.100 -0.081 0.000 1.136 50 R CB 0.569 30.761 30.300 -0.180 0.000 1.449 50 R HN 0.102 nan 8.270 nan 0.000 0.531 51 W N 0.335 121.696 121.300 0.101 0.000 2.785 51 W HA 0.491 5.111 4.660 -0.067 0.000 0.333 51 W C -0.501 176.085 176.519 0.112 0.000 1.062 51 W CA -0.679 56.723 57.345 0.095 0.000 1.233 51 W CB 1.855 31.353 29.460 0.064 0.000 1.413 51 W HN -0.398 nan 8.180 nan 0.000 0.489 52 V N 4.530 124.662 119.914 0.363 0.000 2.656 52 V HA 0.458 4.538 4.120 -0.067 0.000 0.307 52 V C -0.973 175.297 176.094 0.294 0.000 1.051 52 V CA -1.055 61.411 62.300 0.277 0.000 0.893 52 V CB 1.671 33.617 31.823 0.204 0.000 0.999 52 V HN 0.353 nan 8.190 nan 0.000 0.426 53 L N 4.109 125.483 121.223 0.252 0.000 2.317 53 L HA 0.905 5.204 4.340 -0.067 0.000 0.281 53 L C -0.064 176.932 176.870 0.210 0.000 1.024 53 L CA 0.884 55.868 54.840 0.241 0.000 0.810 53 L CB 1.893 44.082 42.059 0.217 0.000 1.240 53 L HN 0.866 nan 8.230 nan 0.000 0.427 54 T N 2.706 117.377 114.554 0.194 0.000 2.671 54 T HA 0.786 5.096 4.350 -0.067 0.000 0.300 54 T C -1.378 173.383 174.700 0.101 0.000 1.238 54 T CA -0.055 62.129 62.100 0.140 0.000 1.020 54 T CB 1.124 70.058 68.868 0.109 0.000 1.503 54 T HN 0.876 nan 8.240 nan 0.000 0.497 55 A N 0.760 123.599 122.820 0.030 0.000 2.363 55 A HA 0.696 4.975 4.320 -0.067 0.000 0.270 55 A C 1.541 179.044 177.584 -0.135 0.000 1.121 55 A CA 0.317 52.338 52.037 -0.025 0.000 0.800 55 A CB 0.153 19.126 19.000 -0.045 0.000 1.052 55 A HN 1.219 nan 8.150 nan 0.000 0.493 56 A N 1.450 124.130 122.820 -0.233 0.000 1.940 56 A HA -0.191 4.089 4.320 -0.067 0.000 0.219 56 A C 1.836 179.187 177.584 -0.388 0.000 1.176 56 A CA 1.893 53.651 52.037 -0.466 0.000 0.631 56 A CB -1.000 17.320 19.000 -1.133 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.446 57 H N -1.508 117.416 119.070 -0.243 0.000 2.521 57 H HA -0.078 4.438 4.556 -0.067 0.000 0.286 57 H C 1.820 177.167 175.328 0.033 0.000 1.034 57 H CA 1.414 57.485 56.048 0.038 0.000 1.278 57 H CB -0.872 29.001 29.762 0.185 0.000 1.386 57 H HN 0.425 nan 8.280 nan 0.000 0.567 58 c N 1.251 119.571 118.600 -0.466 0.000 2.432 58 c HA 0.142 4.672 4.570 -0.067 0.000 0.280 58 c C 1.598 175.627 174.090 -0.101 0.000 1.353 58 c CA 0.008 56.168 56.329 -0.281 0.000 1.766 58 c CB -0.786 41.594 42.510 -0.217 0.000 1.924 58 c HN 0.347 nan 8.230 nan 0.000 0.509 59 L N -0.553 120.622 121.223 -0.080 0.000 2.331 59 L HA 0.417 4.717 4.340 -0.067 0.000 0.268 59 L C 0.436 177.293 176.870 -0.022 0.000 1.015 59 L CA -0.052 54.764 54.840 -0.039 0.000 0.807 59 L CB 1.032 43.075 42.059 -0.027 0.000 1.293 59 L HN -0.062 nan 8.230 nan 0.000 0.451 60 T N -1.251 113.279 114.554 -0.040 0.000 2.912 60 T HA 0.153 4.463 4.350 -0.067 0.000 0.280 60 T C 0.841 175.516 174.700 -0.042 0.000 0.989 60 T CA -0.333 61.741 62.100 -0.044 0.000 0.995 60 T CB 1.226 70.068 68.868 -0.043 0.000 1.077 60 T HN 0.637 nan 8.240 nan 0.000 0.531 61 E N 1.473 121.642 120.200 -0.050 0.000 2.097 61 E HA -0.131 4.178 4.350 -0.067 0.000 0.196 61 E C 1.690 178.271 176.600 -0.033 0.000 1.000 61 E CA 1.600 57.972 56.400 -0.046 0.000 0.804 61 E CB -0.133 29.529 29.700 -0.063 0.000 0.740 61 E HN 0.476 nan 8.360 nan 0.000 0.454 62 N N 0.620 119.300 118.700 -0.034 0.000 2.571 62 N HA -0.065 4.635 4.740 -0.067 0.000 0.189 62 N C 0.191 175.685 175.510 -0.026 0.000 1.154 62 N CA 0.561 53.595 53.050 -0.027 0.000 0.907 62 N CB 0.139 38.609 38.487 -0.028 0.000 0.977 62 N HN 0.162 nan 8.380 nan 0.000 0.449 63 D N -0.160 120.222 120.400 -0.031 0.000 2.348 63 D HA 0.081 4.680 4.640 -0.067 0.000 0.211 63 D C 0.657 176.932 176.300 -0.041 0.000 0.998 63 D CA 0.320 54.296 54.000 -0.039 0.000 0.873 63 D CB 0.379 41.152 40.800 -0.044 0.000 0.925 63 D HN 0.323 nan 8.370 nan 0.000 0.524 64 L N -2.696 118.516 121.223 -0.018 0.000 2.397 64 L HA 0.628 4.928 4.340 -0.067 0.000 0.251 64 L C -1.186 175.711 176.870 0.046 0.000 1.064 64 L CA -1.141 53.701 54.840 0.003 0.000 0.859 64 L CB 1.794 43.856 42.059 0.006 0.000 1.468 64 L HN -0.345 nan 8.230 nan 0.000 0.411 65 L N 0.557 121.843 121.223 0.105 0.000 2.371 65 L HA 0.729 5.029 4.340 -0.067 0.000 0.262 65 L C -1.007 175.939 176.870 0.127 0.000 1.006 65 L CA -1.144 53.769 54.840 0.121 0.000 0.818 65 L CB 2.474 44.638 42.059 0.176 0.000 1.354 65 L HN 0.411 nan 8.230 nan 0.000 0.415 66 V N 2.145 122.113 119.914 0.090 0.000 2.398 66 V HA 0.460 4.540 4.120 -0.067 0.000 0.286 66 V C -0.314 175.818 176.094 0.064 0.000 1.026 66 V CA -0.482 61.872 62.300 0.090 0.000 0.868 66 V CB 1.615 33.490 31.823 0.087 0.000 0.982 66 V HN 0.642 nan 8.190 nan 0.000 0.443 67 R N 5.941 126.467 120.500 0.043 0.000 2.360 67 R HA 0.690 4.990 4.340 -0.067 0.000 0.318 67 R C -1.124 175.198 176.300 0.037 0.000 0.950 67 R CA -0.431 55.660 56.100 -0.015 0.000 0.837 67 R CB 1.737 31.948 30.300 -0.149 0.000 1.165 67 R HN 0.581 nan 8.270 nan 0.000 0.458 68 I N 0.598 121.203 120.570 0.058 0.000 2.530 68 I HA 0.439 4.569 4.170 -0.067 0.000 0.297 68 I C 0.968 177.141 176.117 0.093 0.000 1.011 68 I CA -0.648 60.716 61.300 0.107 0.000 1.107 68 I CB 2.125 40.201 38.000 0.126 0.000 1.285 68 I HN 0.887 nan 8.210 nan 0.000 0.436 69 G N 3.340 112.213 108.800 0.122 0.000 2.132 69 G HA2 -0.212 3.707 3.960 -0.067 0.000 0.234 69 G HA3 -0.212 3.707 3.960 -0.067 0.000 0.234 69 G C 0.086 175.036 174.900 0.083 0.000 0.989 69 G CA -0.337 44.833 45.100 0.116 0.000 0.676 69 G HN 0.597 nan 8.290 nan 0.000 0.522 70 K N -1.216 119.271 120.400 0.144 0.000 2.126 70 K HA 0.592 4.872 4.320 -0.067 0.000 0.257 70 K C 0.756 177.577 176.600 0.367 0.000 1.007 70 K CA -0.175 56.206 56.287 0.155 0.000 0.928 70 K CB 1.151 33.653 32.500 0.003 0.000 1.013 70 K HN 0.347 nan 8.250 nan 0.000 0.473 71 H N -0.450 118.730 119.070 0.184 0.000 1.920 71 H HA 0.108 4.611 4.556 -0.089 0.000 0.186 71 H C 0.105 175.619 175.328 0.309 0.000 0.924 71 H CA 0.207 56.385 56.048 0.217 0.000 1.039 71 H CB 0.229 30.017 29.762 0.043 0.000 1.126 71 H HN 0.476 nan 8.280 nan 0.000 0.379 72 S N 0.862 116.588 115.700 0.043 0.000 2.560 72 S HA 0.039 4.469 4.470 -0.067 0.000 0.284 72 S C 1.502 176.040 174.600 -0.103 0.000 1.327 72 S CA 0.004 58.183 58.200 -0.034 0.000 1.055 72 S CB 0.710 63.886 63.200 -0.040 0.000 0.868 72 S HN 0.549 nan 8.310 nan 0.000 0.506 73 R N 1.927 122.365 120.500 -0.103 0.000 2.062 73 R HA -0.074 4.226 4.340 -0.067 0.000 0.231 73 R C 2.107 178.215 176.300 -0.321 0.000 1.136 73 R CA 2.165 58.036 56.100 -0.381 0.000 0.948 73 R CB -0.828 29.431 30.300 -0.067 0.000 0.845 73 R HN 0.860 nan 8.270 nan 0.000 0.430 74 T N -2.040 112.425 114.554 -0.149 0.000 3.037 74 T HA 0.051 4.361 4.350 -0.067 0.000 0.252 74 T C 1.028 175.672 174.700 -0.093 0.000 1.073 74 T CA -0.099 61.941 62.100 -0.099 0.000 1.091 74 T CB -0.165 68.683 68.868 -0.032 0.000 0.935 74 T HN 0.080 nan 8.240 nan 0.000 0.488 75 R N 0.284 120.730 120.500 -0.091 0.000 2.641 75 R HA 0.373 4.673 4.340 -0.067 0.000 0.269 75 R C -0.122 176.137 176.300 -0.067 0.000 1.074 75 R CA -0.748 55.317 56.100 -0.059 0.000 1.133 75 R CB -0.641 29.626 30.300 -0.056 0.000 1.029 75 R HN 0.524 nan 8.270 nan 0.000 0.488 76 Y N 2.084 122.305 120.300 -0.131 0.000 2.488 76 Y HA 0.586 5.110 4.550 -0.043 0.000 0.385 76 Y C 0.413 176.246 175.900 -0.113 0.000 1.371 76 Y CA -0.928 57.086 58.100 -0.144 0.000 1.712 76 Y CB 0.748 39.136 38.460 -0.119 0.000 1.715 76 Y HN 0.863 nan 8.280 nan 0.000 0.607 77 R N 1.384 121.452 120.500 -0.719 0.000 2.633 77 R HA 0.206 4.505 4.340 -0.067 0.000 0.256 77 R C -1.088 175.058 176.300 -0.258 0.000 1.131 77 R CA -0.149 55.662 56.100 -0.481 0.000 0.994 77 R CB 0.401 30.603 30.300 -0.163 0.000 1.261 77 R HN 0.843 nan 8.270 nan 0.000 0.446 78 N N 2.031 120.628 118.700 -0.171 0.000 2.965 78 N HA -0.196 4.504 4.740 -0.067 0.000 0.232 78 N C -0.001 175.442 175.510 -0.113 0.000 0.913 78 N CA 2.050 55.044 53.050 -0.093 0.000 0.981 78 N CB -1.081 37.366 38.487 -0.067 0.000 1.077 78 N HN 0.648 nan 8.380 nan 0.000 0.589 79 I N -0.411 120.039 120.570 -0.200 0.000 3.669 79 I HA 0.039 4.168 4.170 -0.067 0.000 0.255 79 I C 0.884 176.908 176.117 -0.155 0.000 1.144 79 I CA -0.238 60.912 61.300 -0.250 0.000 1.447 79 I CB 0.074 37.792 38.000 -0.470 0.000 1.622 79 I HN 0.122 nan 8.210 nan 0.000 0.435 80 E N 3.479 123.553 120.200 -0.210 0.000 2.392 80 E HA 0.228 4.537 4.350 -0.067 0.000 0.259 80 E C -0.807 175.762 176.600 -0.052 0.000 1.108 80 E CA -0.333 55.994 56.400 -0.121 0.000 0.916 80 E CB 0.805 30.405 29.700 -0.168 0.000 0.989 80 E HN -0.039 nan 8.360 nan 0.000 0.432 81 K N 2.595 123.002 120.400 0.012 0.000 2.426 81 K HA 0.440 4.719 4.320 -0.067 0.000 0.254 81 K C -0.675 175.954 176.600 0.049 0.000 0.936 81 K CA -0.611 55.704 56.287 0.047 0.000 0.801 81 K CB 1.691 34.232 32.500 0.067 0.000 1.139 81 K HN 0.562 nan 8.250 nan 0.000 0.424 82 I N 1.760 122.364 120.570 0.057 0.000 2.336 82 I HA 0.252 4.382 4.170 -0.067 0.000 0.292 82 I C -0.060 176.080 176.117 0.038 0.000 0.991 82 I CA -0.436 60.889 61.300 0.042 0.000 1.227 82 I CB 1.630 39.654 38.000 0.039 0.000 1.366 82 I HN 0.321 nan 8.210 nan 0.000 0.466 83 S N 6.852 122.576 115.700 0.039 0.000 2.513 83 S HA 0.634 5.064 4.470 -0.067 0.000 0.299 83 S C -0.335 174.280 174.600 0.024 0.000 1.087 83 S CA -0.798 57.420 58.200 0.030 0.000 1.012 83 S CB 2.066 65.287 63.200 0.034 0.000 1.044 83 S HN 0.458 nan 8.310 nan 0.000 0.485 84 M N 2.434 122.039 119.600 0.008 0.000 2.409 84 M HA 0.446 4.885 4.480 -0.067 0.000 0.329 84 M C -0.873 175.417 176.300 -0.017 0.000 1.180 84 M CA -0.495 54.805 55.300 -0.000 0.000 1.053 84 M CB 0.683 33.279 32.600 -0.007 0.000 1.586 84 M HN 0.366 nan 8.290 nan 0.000 0.461 85 L N 1.637 122.848 121.223 -0.020 0.000 2.292 85 L HA 0.199 4.499 4.340 -0.067 0.000 0.284 85 L C 1.230 178.063 176.870 -0.062 0.000 1.065 85 L CA -0.013 54.803 54.840 -0.040 0.000 0.806 85 L CB 1.025 43.068 42.059 -0.027 0.000 1.175 85 L HN 0.850 nan 8.230 nan 0.000 0.431 86 E N 2.637 122.782 120.200 -0.091 0.000 2.102 86 E HA -0.038 4.272 4.350 -0.067 0.000 0.190 86 E C 0.072 176.600 176.600 -0.119 0.000 0.971 86 E CA 0.697 57.040 56.400 -0.096 0.000 0.821 86 E CB 0.629 30.263 29.700 -0.109 0.000 0.777 86 E HN 0.441 nan 8.360 nan 0.000 0.460 87 K N -0.001 120.309 120.400 -0.149 0.000 2.557 87 K HA 0.383 4.663 4.320 -0.067 0.000 0.261 87 K C -1.847 174.597 176.600 -0.260 0.000 0.932 87 K CA -0.357 55.775 56.287 -0.259 0.000 0.829 87 K CB 1.396 33.668 32.500 -0.379 0.000 1.358 87 K HN 0.015 nan 8.250 nan 0.000 0.430 88 I N 4.051 124.432 120.570 -0.315 0.000 2.392 88 I HA 0.398 4.527 4.170 -0.067 0.000 0.295 88 I C -0.929 174.991 176.117 -0.328 0.000 0.985 88 I CA -0.876 60.329 61.300 -0.159 0.000 1.221 88 I CB 1.067 39.025 38.000 -0.070 0.000 1.366 88 I HN 0.543 nan 8.210 nan 0.000 0.467 89 Y N 6.235 126.632 120.300 0.161 0.000 2.332 89 Y HA 0.523 5.032 4.550 -0.068 0.000 0.326 89 Y C -0.156 175.971 175.900 0.379 0.000 0.978 89 Y CA -0.571 57.673 58.100 0.239 0.000 1.205 89 Y CB 1.149 39.759 38.460 0.251 0.000 1.131 89 Y HN 0.295 nan 8.280 nan 0.000 0.462 90 I N 3.180 123.983 120.570 0.388 0.000 2.428 90 I HA 0.176 4.306 4.170 -0.067 0.000 0.296 90 I C 0.413 176.627 176.117 0.160 0.000 0.985 90 I CA -0.961 60.485 61.300 0.243 0.000 1.260 90 I CB 0.886 38.978 38.000 0.152 0.000 1.389 90 I HN 0.603 nan 8.210 nan 0.000 0.484 91 H N 8.220 127.078 119.070 -0.352 0.000 3.034 91 H HA 0.022 4.537 4.556 -0.068 0.000 0.324 91 H C -1.641 173.578 175.328 -0.182 0.000 1.015 91 H CA -0.909 54.684 56.048 -0.758 0.000 1.429 91 H CB 1.293 30.525 29.762 -0.882 0.000 1.429 91 H HN 0.359 nan 8.280 nan 0.000 0.585 92 P HA -0.078 nan 4.420 nan 0.000 0.222 92 P C 0.446 177.855 177.300 0.182 0.000 1.147 92 P CA 1.150 64.299 63.100 0.083 0.000 0.790 92 P CB 0.303 32.028 31.700 0.042 0.000 0.780 93 R N -1.449 119.274 120.500 0.370 0.000 2.586 93 R HA 0.132 4.431 4.340 -0.067 0.000 0.336 93 R C 0.171 176.518 176.300 0.077 0.000 1.060 93 R CA -0.716 55.489 56.100 0.175 0.000 1.079 93 R CB -0.380 29.997 30.300 0.128 0.000 1.317 93 R HN 0.125 nan 8.270 nan 0.000 0.568 94 Y N 2.356 122.672 120.300 0.027 0.000 2.729 94 Y HA -0.048 4.462 4.550 -0.066 0.000 0.331 94 Y C 0.001 175.891 175.900 -0.017 0.000 1.208 94 Y CA -0.555 57.539 58.100 -0.010 0.000 1.521 94 Y CB 0.119 38.630 38.460 0.085 0.000 1.233 94 Y HN -0.075 nan 8.280 nan 0.000 0.539 95 N N 8.663 127.165 118.700 -0.331 0.000 2.801 95 N HA 0.038 4.737 4.740 -0.067 0.000 0.235 95 N C -0.418 174.713 175.510 -0.631 0.000 1.069 95 N CA -0.629 52.114 53.050 -0.511 0.000 0.946 95 N CB -0.190 38.116 38.487 -0.302 0.000 1.212 95 N HN 0.811 nan 8.380 nan 0.000 0.509 96 W N 3.514 124.293 121.300 -0.868 0.000 2.423 96 W HA 0.208 4.827 4.660 -0.067 0.000 0.447 96 W C 0.818 177.151 176.519 -0.311 0.000 0.711 96 W CA -0.659 56.317 57.345 -0.615 0.000 2.283 96 W CB -0.797 28.326 29.460 -0.562 0.000 0.914 96 W HN 0.517 nan 8.180 nan 0.000 0.641 97 E N 3.064 123.082 120.200 -0.303 0.000 2.351 97 E HA -0.375 3.934 4.350 -0.067 0.000 0.249 97 E C 1.218 177.654 176.600 -0.275 0.000 1.062 97 E CA 3.290 59.540 56.400 -0.250 0.000 1.066 97 E CB -0.171 29.387 29.700 -0.236 0.000 0.955 97 E HN 0.453 nan 8.360 nan 0.000 0.504 98 N N -1.100 117.430 118.700 -0.284 0.000 2.184 98 N HA 0.053 4.753 4.740 -0.067 0.000 0.234 98 N C -0.120 175.196 175.510 -0.323 0.000 1.282 98 N CA 0.061 52.887 53.050 -0.372 0.000 0.877 98 N CB 0.716 39.028 38.487 -0.291 0.000 1.184 98 N HN 0.232 nan 8.380 nan 0.000 0.510 99 L N 0.495 121.610 121.223 -0.182 0.000 4.040 99 L HA -0.197 4.102 4.340 -0.067 0.000 0.410 99 L C -0.493 176.453 176.870 0.126 0.000 1.187 99 L CA 0.220 55.085 54.840 0.041 0.000 0.956 99 L CB -2.395 39.693 42.059 0.049 0.000 2.022 99 L HN 0.373 nan 8.230 nan 0.000 0.897 100 D N 1.210 121.622 120.400 0.021 0.000 2.488 100 D HA 0.176 4.775 4.640 -0.067 0.000 0.238 100 D C 0.936 177.270 176.300 0.055 0.000 1.138 100 D CA 0.539 54.557 54.000 0.030 0.000 0.873 100 D CB 0.339 41.110 40.800 -0.048 0.000 1.183 100 D HN 0.288 nan 8.370 nan 0.000 0.458 101 R N 1.556 122.056 120.500 -0.000 0.000 3.336 101 R HA -0.210 4.089 4.340 -0.067 0.000 0.260 101 R C -0.723 175.576 176.300 -0.002 0.000 1.032 101 R CA 0.463 56.483 56.100 -0.134 0.000 0.693 101 R CB -1.648 28.365 30.300 -0.478 0.000 1.134 101 R HN 0.415 nan 8.270 nan 0.000 0.433 102 D N 1.401 121.864 120.400 0.104 0.000 2.551 102 D HA 0.318 4.918 4.640 -0.067 0.000 0.223 102 D C -0.207 176.096 176.300 0.004 0.000 1.144 102 D CA 0.174 54.225 54.000 0.086 0.000 1.025 102 D CB 0.109 41.052 40.800 0.239 0.000 1.085 102 D HN 0.394 nan 8.370 nan 0.000 0.506 103 I N 0.958 121.473 120.570 -0.091 0.000 2.752 103 I HA 0.663 4.793 4.170 -0.067 0.000 0.295 103 I C -1.780 174.343 176.117 0.011 0.000 1.219 103 I CA -0.615 60.693 61.300 0.013 0.000 1.030 103 I CB 1.760 39.810 38.000 0.084 0.000 1.259 103 I HN 0.254 nan 8.210 nan 0.000 0.423 104 A N 7.037 129.970 122.820 0.188 0.000 2.594 104 A HA 0.809 5.088 4.320 -0.067 0.000 0.295 104 A C -2.091 175.748 177.584 0.426 0.000 1.071 104 A CA -0.506 51.723 52.037 0.321 0.000 0.685 104 A CB 1.689 20.780 19.000 0.151 0.000 1.285 104 A HN 0.617 nan 8.150 nan 0.000 0.405 105 L N 2.039 123.586 121.223 0.541 0.000 2.333 105 L HA 0.801 5.101 4.340 -0.067 0.000 0.269 105 L C -0.130 177.045 176.870 0.509 0.000 1.010 105 L CA -0.580 54.555 54.840 0.491 0.000 0.818 105 L CB 1.980 44.287 42.059 0.413 0.000 1.306 105 L HN 0.868 nan 8.230 nan 0.000 0.430 106 M N 1.330 121.195 119.600 0.442 0.000 2.326 106 M HA 0.504 4.944 4.480 -0.067 0.000 0.292 106 M C -1.316 175.030 176.300 0.078 0.000 1.081 106 M CA -0.749 54.707 55.300 0.261 0.000 0.919 106 M CB 2.174 34.856 32.600 0.136 0.000 1.634 106 M HN 0.408 nan 8.290 nan 0.000 0.451 107 K N 3.854 124.142 120.400 -0.187 0.000 2.227 107 K HA 0.638 4.918 4.320 -0.067 0.000 0.280 107 K C -1.104 175.297 176.600 -0.332 0.000 1.041 107 K CA -0.554 55.328 56.287 -0.674 0.000 0.905 107 K CB 1.162 33.118 32.500 -0.906 0.000 1.068 107 K HN 0.855 nan 8.250 nan 0.000 0.470 108 L N 4.610 125.651 121.223 -0.304 0.000 2.436 108 L HA 0.154 4.453 4.340 -0.067 0.000 0.265 108 L C 1.478 178.262 176.870 -0.144 0.000 1.168 108 L CA -0.301 54.447 54.840 -0.154 0.000 0.815 108 L CB 0.729 42.733 42.059 -0.092 0.000 1.109 108 L HN 0.723 nan 8.230 nan 0.000 0.462 109 K N 1.029 121.377 120.400 -0.087 0.000 2.097 109 K HA -0.040 4.239 4.320 -0.067 0.000 0.206 109 K C 0.040 176.603 176.600 -0.061 0.000 1.049 109 K CA 1.372 57.618 56.287 -0.069 0.000 0.933 109 K CB 0.092 32.565 32.500 -0.044 0.000 0.717 109 K HN 0.494 nan 8.250 nan 0.000 0.442 110 K N 0.377 120.745 120.400 -0.053 0.000 2.477 110 K HA 0.299 4.578 4.320 -0.067 0.000 0.255 110 K C -2.793 173.781 176.600 -0.044 0.000 0.952 110 K CA -2.192 54.069 56.287 -0.043 0.000 0.826 110 K CB 2.058 34.542 32.500 -0.027 0.000 1.331 110 K HN -0.165 nan 8.250 nan 0.000 0.437 111 P HA -0.001 nan 4.420 nan 0.000 0.271 111 P C -0.440 176.837 177.300 -0.039 0.000 1.216 111 P CA -0.305 62.764 63.100 -0.051 0.000 0.771 111 P CB 0.889 32.544 31.700 -0.076 0.000 0.864 112 V N 3.126 123.038 119.914 -0.005 0.000 2.607 112 V HA 0.491 4.570 4.120 -0.067 0.000 0.289 112 V C 0.154 176.240 176.094 -0.014 0.000 1.053 112 V CA -0.611 61.712 62.300 0.038 0.000 0.996 112 V CB 0.916 32.815 31.823 0.126 0.000 0.995 112 V HN 0.765 nan 8.190 nan 0.000 0.476 113 A N 6.645 129.474 122.820 0.014 0.000 2.409 113 A HA 0.613 4.893 4.320 -0.067 0.000 0.262 113 A C -0.399 177.286 177.584 0.168 0.000 1.113 113 A CA -0.323 51.704 52.037 -0.018 0.000 0.790 113 A CB -0.081 18.924 19.000 0.009 0.000 1.046 113 A HN 0.672 nan 8.150 nan 0.000 0.496 114 F N 1.667 121.644 119.950 0.046 0.000 2.410 114 F HA 0.504 4.989 4.527 -0.070 0.000 0.334 114 F C 1.288 177.130 175.800 0.071 0.000 1.134 114 F CA -0.117 57.922 58.000 0.065 0.000 1.227 114 F CB 0.895 39.931 39.000 0.060 0.000 1.194 114 F HN 0.762 nan 8.300 nan 0.000 0.571 115 S N -0.234 115.626 115.700 0.267 0.000 2.790 115 S HA 0.346 4.776 4.470 -0.067 0.000 0.292 115 S C 0.120 174.697 174.600 -0.038 0.000 1.197 115 S CA -0.741 57.528 58.200 0.115 0.000 0.851 115 S CB 1.260 64.546 63.200 0.143 0.000 1.217 115 S HN 0.343 nan 8.310 nan 0.000 0.526 116 D N -0.006 120.222 120.400 -0.286 0.000 2.263 116 D HA 0.042 4.642 4.640 -0.067 0.000 0.208 116 D C 0.778 176.696 176.300 -0.636 0.000 0.971 116 D CA 1.477 55.140 54.000 -0.561 0.000 0.867 116 D CB -0.278 39.992 40.800 -0.885 0.000 0.929 116 D HN 0.602 nan 8.370 nan 0.000 0.492 117 Y N -0.687 119.597 120.300 -0.027 0.000 2.444 117 Y HA 0.367 4.898 4.550 -0.032 0.000 0.249 117 Y C 0.712 176.592 175.900 -0.034 0.000 1.134 117 Y CA -0.181 57.886 58.100 -0.054 0.000 1.261 117 Y CB 0.804 39.241 38.460 -0.039 0.000 1.143 117 Y HN -0.199 nan 8.280 nan 0.000 0.523 118 I N 0.399 121.035 120.570 0.109 0.000 2.497 118 I HA 0.335 4.465 4.170 -0.067 0.000 0.284 118 I C -1.293 174.857 176.117 0.055 0.000 1.060 118 I CA -0.501 60.870 61.300 0.117 0.000 1.071 118 I CB 1.629 39.750 38.000 0.202 0.000 1.216 118 I HN 0.051 nan 8.210 nan 0.000 0.442 119 H N 7.160 126.129 119.070 -0.170 0.000 3.085 119 H HA 0.455 4.970 4.556 -0.069 0.000 0.356 119 H C -2.948 172.285 175.328 -0.158 0.000 1.178 119 H CA -1.084 54.739 56.048 -0.374 0.000 1.214 119 H CB 3.176 32.822 29.762 -0.194 0.000 1.881 119 H HN 0.193 nan 8.280 nan 0.000 0.538 120 P HA 0.125 nan 4.420 nan 0.000 0.281 120 P C -0.659 176.686 177.300 0.074 0.000 1.249 120 P CA -0.392 62.636 63.100 -0.121 0.000 0.810 120 P CB 1.843 33.404 31.700 -0.232 0.000 1.008 121 V N 2.479 122.353 119.914 -0.068 0.000 2.863 121 V HA 0.208 4.288 4.120 -0.067 0.000 0.307 121 V C 0.043 175.954 176.094 -0.305 0.000 1.061 121 V CA -0.343 61.642 62.300 -0.524 0.000 1.024 121 V CB 1.131 32.350 31.823 -1.007 0.000 1.049 121 V HN 0.691 nan 8.190 nan 0.000 0.471 122 C N 5.200 124.269 119.300 -0.387 0.000 2.520 122 C HA 0.491 4.910 4.460 -0.067 0.000 0.376 122 C C 0.166 175.104 174.990 -0.086 0.000 1.268 122 C CA -0.808 58.034 59.018 -0.294 0.000 2.414 122 C CB 0.067 27.382 27.740 -0.708 0.000 2.521 122 C HN 0.706 nan 8.230 nan 0.000 0.618 123 L N 4.083 125.354 121.223 0.079 0.000 2.322 123 L HA 0.435 4.735 4.340 -0.067 0.000 0.279 123 L C -1.933 175.161 176.870 0.373 0.000 1.036 123 L CA -1.454 53.510 54.840 0.207 0.000 0.807 123 L CB 1.345 43.492 42.059 0.147 0.000 1.226 123 L HN 0.446 nan 8.230 nan 0.000 0.433 124 P HA 0.099 nan 4.420 nan 0.000 0.272 124 P C -1.482 175.935 177.300 0.195 0.000 1.223 124 P CA -0.344 62.862 63.100 0.176 0.000 0.784 124 P CB 0.904 32.650 31.700 0.076 0.000 0.923 125 D N 0.441 120.836 120.400 -0.009 0.000 2.487 125 D HA 0.218 4.818 4.640 -0.067 0.000 0.262 125 D C 1.356 177.361 176.300 -0.490 0.000 1.130 125 D CA -0.860 53.133 54.000 -0.011 0.000 1.038 125 D CB 0.649 41.458 40.800 0.015 0.000 1.142 125 D HN 0.240 nan 8.370 nan 0.000 0.575 126 R N -0.334 119.795 120.500 -0.619 0.000 2.091 126 R HA -0.167 4.133 4.340 -0.067 0.000 0.238 126 R C 1.607 177.541 176.300 -0.609 0.000 1.136 126 R CA 1.701 57.179 56.100 -1.035 0.000 0.959 126 R CB -0.096 29.985 30.300 -0.365 0.000 0.856 126 R HN 0.604 nan 8.270 nan 0.000 0.437 127 E N -0.093 119.895 120.200 -0.353 0.000 2.216 127 E HA -0.048 4.261 4.350 -0.067 0.000 0.192 127 E C 0.276 176.699 176.600 -0.295 0.000 0.988 127 E CA 0.563 56.805 56.400 -0.263 0.000 0.834 127 E CB -0.638 28.959 29.700 -0.172 0.000 0.772 127 E HN 0.116 nan 8.360 nan 0.000 0.479 128 T N 2.965 117.305 114.554 -0.358 0.000 2.758 128 T HA 0.169 4.479 4.350 -0.067 0.000 0.281 128 T C 1.113 175.595 174.700 -0.364 0.000 0.963 128 T CA 0.581 62.425 62.100 -0.426 0.000 1.201 128 T CB -0.004 68.497 68.868 -0.612 0.000 0.906 128 T HN 0.291 nan 8.240 nan 0.000 0.528 129 L N 1.016 122.125 121.223 -0.191 0.000 2.614 129 L HA -0.153 4.146 4.340 -0.067 0.000 0.457 129 L C 0.670 177.385 176.870 -0.259 0.000 0.720 129 L CA 0.524 55.294 54.840 -0.116 0.000 2.903 129 L CB -1.058 40.957 42.059 -0.074 0.000 0.873 129 L HN 0.524 nan 8.230 nan 0.000 0.686 130 L N 2.648 123.669 121.223 -0.337 0.000 2.391 130 L HA 0.198 4.497 4.340 -0.067 0.000 0.249 130 L C 0.331 176.945 176.870 -0.427 0.000 1.308 130 L CA 0.579 55.166 54.840 -0.422 0.000 1.209 130 L CB -0.061 41.729 42.059 -0.450 0.000 1.401 130 L HN 0.222 nan 8.230 nan 0.000 0.416 131 Q N 1.139 120.623 119.800 -0.527 0.000 2.375 131 Q HA 0.587 4.886 4.340 -0.067 0.000 0.271 131 Q C -0.266 175.527 176.000 -0.345 0.000 1.074 131 Q CA -0.870 54.606 55.803 -0.545 0.000 0.808 131 Q CB 2.844 30.999 28.738 -0.971 0.000 1.327 131 Q HN 0.504 nan 8.270 nan 0.000 0.441 132 A N 0.779 123.472 122.820 -0.212 0.000 2.567 132 A HA 0.387 4.666 4.320 -0.067 0.000 0.240 132 A C 1.232 178.816 177.584 0.001 0.000 1.053 132 A CA 1.274 53.249 52.037 -0.104 0.000 0.755 132 A CB -0.664 18.284 19.000 -0.088 0.000 0.978 132 A HN 1.075 nan 8.150 nan 0.000 0.507 133 G N 0.816 109.640 108.800 0.041 0.000 2.299 133 G HA2 -0.247 3.672 3.960 -0.067 0.000 0.237 133 G HA3 -0.247 3.672 3.960 -0.067 0.000 0.237 133 G C 0.155 175.169 174.900 0.189 0.000 1.027 133 G CA 0.405 45.569 45.100 0.106 0.000 0.619 133 G HN 0.824 nan 8.290 nan 0.000 0.513 134 Y N 2.164 122.426 120.300 -0.063 0.000 2.511 134 Y HA 0.490 4.999 4.550 -0.068 0.000 0.332 134 Y C 1.251 177.125 175.900 -0.042 0.000 1.177 134 Y CA -0.217 57.847 58.100 -0.060 0.000 1.422 134 Y CB 0.560 38.971 38.460 -0.082 0.000 1.271 134 Y HN 0.155 nan 8.280 nan 0.000 0.550 135 K N 1.823 122.254 120.400 0.052 0.000 2.110 135 K HA 0.643 4.923 4.320 -0.067 0.000 0.263 135 K C 0.340 176.918 176.600 -0.038 0.000 0.975 135 K CA -0.543 55.751 56.287 0.011 0.000 0.895 135 K CB 1.407 33.892 32.500 -0.024 0.000 1.060 135 K HN 0.855 nan 8.250 nan 0.000 0.448 136 G N 0.983 109.676 108.800 -0.177 0.000 3.013 136 G HA2 0.535 4.454 3.960 -0.067 0.000 0.278 136 G HA3 0.535 4.454 3.960 -0.067 0.000 0.278 136 G C -1.354 173.167 174.900 -0.632 0.000 1.353 136 G CA -0.624 44.068 45.100 -0.680 0.000 1.043 136 G HN 0.511 nan 8.290 nan 0.000 0.523 137 R N -0.874 119.234 120.500 -0.653 0.000 2.561 137 R HA 0.579 4.879 4.340 -0.067 0.000 0.297 137 R C -1.068 175.073 176.300 -0.265 0.000 0.969 137 R CA -0.586 55.343 56.100 -0.285 0.000 0.879 137 R CB 1.962 32.229 30.300 -0.055 0.000 1.178 137 R HN 0.617 nan 8.270 nan 0.000 0.445 138 V N 0.586 120.443 119.914 -0.095 0.000 2.555 138 V HA 0.788 4.867 4.120 -0.067 0.000 0.302 138 V C -0.535 175.569 176.094 0.018 0.000 1.038 138 V CA -0.458 61.874 62.300 0.054 0.000 0.887 138 V CB 1.645 33.596 31.823 0.213 0.000 0.991 138 V HN 0.924 nan 8.190 nan 0.000 0.434 139 T N 0.631 115.190 114.554 0.009 0.000 2.906 139 T HA 0.996 5.306 4.350 -0.067 0.000 0.295 139 T C -0.013 174.607 174.700 -0.133 0.000 1.061 139 T CA -0.201 61.838 62.100 -0.102 0.000 1.000 139 T CB 1.604 70.373 68.868 -0.164 0.000 1.103 139 T HN 2.045 nan 8.240 nan 0.000 0.486 140 G N -0.231 108.402 108.800 -0.278 0.000 2.328 140 G HA2 0.404 4.324 3.960 -0.067 0.000 0.295 140 G HA3 0.404 4.324 3.960 -0.067 0.000 0.295 140 G C -1.299 173.406 174.900 -0.326 0.000 1.413 140 G CA -0.847 44.087 45.100 -0.276 0.000 0.817 140 G HN 0.664 nan 8.290 nan 0.000 0.546 141 W N 1.142 122.463 121.300 0.036 0.000 3.102 141 W HA 0.379 4.999 4.660 -0.066 0.000 0.401 141 W C 1.112 177.651 176.519 0.034 0.000 1.070 141 W CA -0.142 57.215 57.345 0.021 0.000 1.921 141 W CB 0.772 30.243 29.460 0.018 0.000 1.118 141 W HN 0.812 nan 8.180 nan 0.000 0.647 142 G N 1.479 110.397 108.800 0.197 0.000 2.665 142 G HA2 -0.008 3.912 3.960 -0.067 0.000 0.266 142 G HA3 -0.008 3.912 3.960 -0.067 0.000 0.266 142 G C 0.323 175.291 174.900 0.114 0.000 1.267 142 G CA -0.431 44.758 45.100 0.149 0.000 0.969 142 G HN -0.086 nan 8.290 nan 0.000 0.524 143 N N -0.818 117.939 118.700 0.094 0.000 2.416 143 N HA 0.029 4.729 4.740 -0.067 0.000 0.246 143 N C 1.356 176.904 175.510 0.064 0.000 1.260 143 N CA -0.192 52.903 53.050 0.075 0.000 0.897 143 N CB 1.122 39.648 38.487 0.066 0.000 1.110 143 N HN 0.321 nan 8.380 nan 0.000 0.439 144 L N 0.141 121.397 121.223 0.054 0.000 2.509 144 L HA 0.120 4.420 4.340 -0.067 0.000 0.222 144 L C 0.488 177.383 176.870 0.041 0.000 1.123 144 L CA 0.908 55.775 54.840 0.045 0.000 0.856 144 L CB -0.034 42.048 42.059 0.038 0.000 0.985 144 L HN 0.326 nan 8.230 nan 0.000 0.456 145 K N -0.760 119.665 120.400 0.042 0.000 2.532 145 K HA 0.129 4.409 4.320 -0.067 0.000 0.265 145 K C 0.177 176.801 176.600 0.040 0.000 0.948 145 K CA -0.481 55.828 56.287 0.037 0.000 0.842 145 K CB 2.592 35.111 32.500 0.031 0.000 1.392 145 K HN -0.223 nan 8.250 nan 0.000 0.436 146 E N 0.594 120.817 120.200 0.038 0.000 2.110 146 E HA -0.128 4.181 4.350 -0.067 0.000 0.193 146 E C 0.253 176.875 176.600 0.036 0.000 0.988 146 E CA 1.354 57.778 56.400 0.040 0.000 0.804 146 E CB 0.425 30.147 29.700 0.037 0.000 0.745 146 E HN 0.458 nan 8.360 nan 0.000 0.458 151 Q N 1.561 121.390 119.800 0.048 0.000 2.306 151 Q HA 0.561 4.861 4.340 -0.067 0.000 0.265 151 Q C -2.559 173.478 176.000 0.063 0.000 1.022 151 Q CA -1.808 54.033 55.803 0.063 0.000 0.853 151 Q CB 2.794 31.571 28.738 0.066 0.000 1.327 151 Q HN 0.323 nan 8.270 nan 0.000 0.449 152 P HA 0.020 nan 4.420 nan 0.000 0.277 152 P C -0.028 177.319 177.300 0.079 0.000 1.240 152 P CA -0.163 62.980 63.100 0.073 0.000 0.798 152 P CB 1.786 33.533 31.700 0.080 0.000 0.979 153 S N 1.450 117.176 115.700 0.044 0.000 2.387 153 S HA 0.022 4.451 4.470 -0.067 0.000 0.226 153 S C 0.874 175.485 174.600 0.018 0.000 1.026 153 S CA 1.010 59.226 58.200 0.027 0.000 0.972 153 S CB -0.482 62.725 63.200 0.011 0.000 0.814 153 S HN 0.478 nan 8.310 nan 0.000 0.477 154 V N -0.970 118.936 119.914 -0.013 0.000 3.130 154 V HA 0.674 4.753 4.120 -0.067 0.000 0.310 154 V C -0.347 175.684 176.094 -0.106 0.000 1.158 154 V CA -1.514 60.702 62.300 -0.139 0.000 1.029 154 V CB 1.137 32.641 31.823 -0.532 0.000 1.057 154 V HN 0.239 nan 8.190 nan 0.000 0.436 155 L N 2.809 123.893 121.223 -0.232 0.000 2.653 155 L HA 0.182 4.481 4.340 -0.067 0.000 0.288 155 L C 0.253 176.919 176.870 -0.340 0.000 1.243 155 L CA 1.356 55.829 54.840 -0.612 0.000 0.906 155 L CB -0.186 41.512 42.059 -0.602 0.000 1.154 155 L HN 0.851 nan 8.230 nan 0.000 0.498 156 Q N 3.927 123.533 119.800 -0.323 0.000 2.257 156 Q HA 0.672 4.971 4.340 -0.067 0.000 0.262 156 Q C -1.076 174.830 176.000 -0.157 0.000 0.997 156 Q CA -0.663 55.041 55.803 -0.165 0.000 0.873 156 Q CB 2.232 30.914 28.738 -0.094 0.000 1.312 156 Q HN 0.521 nan 8.270 nan 0.000 0.450 157 V N 0.753 120.613 119.914 -0.090 0.000 2.841 157 V HA 0.687 4.767 4.120 -0.067 0.000 0.310 157 V C -0.784 175.298 176.094 -0.020 0.000 1.090 157 V CA -0.827 61.431 62.300 -0.070 0.000 0.930 157 V CB 2.346 34.121 31.823 -0.079 0.000 1.014 157 V HN 0.510 nan 8.190 nan 0.000 0.425 158 V N 3.228 123.142 119.914 -0.000 0.000 2.932 158 V HA 0.612 4.691 4.120 -0.067 0.000 0.307 158 V C -1.396 174.715 176.094 0.028 0.000 1.147 158 V CA -0.523 61.799 62.300 0.037 0.000 0.951 158 V CB 2.676 34.542 31.823 0.071 0.000 1.031 158 V HN 0.952 nan 8.190 nan 0.000 0.426 159 N N 5.642 124.372 118.700 0.050 0.000 2.421 159 N HA 0.740 5.439 4.740 -0.067 0.000 0.285 159 N C -1.194 174.336 175.510 0.034 0.000 1.027 159 N CA -0.173 52.888 53.050 0.020 0.000 0.918 159 N CB 1.786 40.299 38.487 0.044 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.454 123.649 121.223 -0.046 0.000 2.445 160 L HA 0.532 4.832 4.340 -0.067 0.000 0.262 160 L C -2.455 174.347 176.870 -0.114 0.000 0.974 160 L CA -1.920 52.837 54.840 -0.139 0.000 0.822 160 L CB 3.150 45.214 42.059 0.007 0.000 1.339 160 L HN 0.261 nan 8.230 nan 0.000 0.409 161 P HA 0.243 nan 4.420 nan 0.000 0.279 161 P C -0.369 176.909 177.300 -0.037 0.000 1.239 161 P CA -0.223 62.806 63.100 -0.117 0.000 0.789 161 P CB 1.039 32.629 31.700 -0.182 0.000 0.933 162 I N 2.099 122.679 120.570 0.016 0.000 2.752 162 I HA 0.029 4.158 4.170 -0.067 0.000 0.287 162 I C 0.693 176.747 176.117 -0.104 0.000 1.188 162 I CA 0.132 61.398 61.300 -0.056 0.000 1.427 162 I CB 0.388 38.305 38.000 -0.138 0.000 1.365 162 I HN 0.065 nan 8.210 nan 0.000 0.585 163 V N 5.459 125.275 119.914 -0.163 0.000 2.630 163 V HA 0.192 4.272 4.120 -0.067 0.000 0.305 163 V C -0.090 175.887 176.094 -0.196 0.000 1.046 163 V CA -0.868 61.291 62.300 -0.235 0.000 0.934 163 V CB 1.811 33.345 31.823 -0.482 0.000 1.003 163 V HN 0.648 nan 8.190 nan 0.000 0.451 164 E N 1.931 122.034 120.200 -0.162 0.000 2.452 164 E HA 0.030 4.340 4.350 -0.067 0.000 0.261 164 E C 1.090 177.628 176.600 -0.104 0.000 0.987 164 E CA 0.252 56.584 56.400 -0.112 0.000 0.926 164 E CB 0.305 29.956 29.700 -0.080 0.000 0.934 164 E HN 0.506 nan 8.360 nan 0.000 0.452 165 R N 4.117 124.583 120.500 -0.057 0.000 2.091 165 R HA -0.127 4.172 4.340 -0.067 0.000 0.238 165 R C -0.873 175.428 176.300 0.002 0.000 1.136 165 R CA 1.495 57.587 56.100 -0.014 0.000 0.959 165 R CB -0.772 29.539 30.300 0.018 0.000 0.856 165 R HN 0.449 nan 8.270 nan 0.000 0.437 166 P HA -0.098 nan 4.420 nan 0.000 0.218 166 P C 1.175 178.482 177.300 0.012 0.000 1.149 166 P CA 0.947 64.055 63.100 0.013 0.000 0.817 166 P CB 0.100 31.804 31.700 0.007 0.000 0.785 167 V N -0.738 119.156 119.914 -0.033 0.000 2.358 167 V HA -0.251 3.829 4.120 -0.067 0.000 0.246 167 V C 2.501 178.557 176.094 -0.063 0.000 1.047 167 V CA 1.847 64.113 62.300 -0.057 0.000 1.035 167 V CB -1.444 30.295 31.823 -0.140 0.000 0.658 167 V HN 0.199 nan 8.190 nan 0.000 0.452 168 c N -0.067 118.466 118.600 -0.112 0.000 2.413 168 c HA -0.179 4.350 4.570 -0.067 0.000 0.276 168 c C 2.760 176.995 174.090 0.243 0.000 1.236 168 c CA 1.072 57.401 56.329 0.001 0.000 1.735 168 c CB -0.997 41.492 42.510 -0.034 0.000 2.031 168 c HN 0.525 nan 8.230 nan 0.000 0.474 169 K N 0.461 120.965 120.400 0.174 0.000 2.097 169 K HA -0.138 4.142 4.320 -0.067 0.000 0.206 169 K C 1.270 177.962 176.600 0.152 0.000 1.049 169 K CA 1.450 57.842 56.287 0.174 0.000 0.933 169 K CB -0.258 32.310 32.500 0.113 0.000 0.717 169 K HN 0.449 nan 8.250 nan 0.000 0.442 170 D N -0.147 120.330 120.400 0.128 0.000 2.363 170 D HA -0.057 4.543 4.640 -0.067 0.000 0.220 170 D C 1.549 177.943 176.300 0.156 0.000 0.994 170 D CA 0.692 54.763 54.000 0.117 0.000 0.890 170 D CB 0.179 41.033 40.800 0.090 0.000 0.906 170 D HN 0.167 nan 8.370 nan 0.000 0.530 171 S N -1.763 114.074 115.700 0.228 0.000 2.548 171 S HA 0.077 4.507 4.470 -0.067 0.000 0.215 171 S C 0.916 175.665 174.600 0.248 0.000 0.976 171 S CA -0.150 58.218 58.200 0.281 0.000 0.908 171 S CB 0.563 64.045 63.200 0.471 0.000 0.781 171 S HN 0.051 nan 8.310 nan 0.000 0.519 172 T N 0.071 114.756 114.554 0.217 0.000 2.864 172 T HA 0.493 4.803 4.350 -0.067 0.000 0.299 172 T C -0.115 174.642 174.700 0.095 0.000 1.166 172 T CA -0.814 61.393 62.100 0.179 0.000 1.007 172 T CB 1.649 70.664 68.868 0.246 0.000 1.219 172 T HN 0.128 nan 8.240 nan 0.000 0.506 173 R N 1.147 121.673 120.500 0.043 0.000 2.300 173 R HA 0.290 4.589 4.340 -0.067 0.000 0.199 173 R C 0.621 176.889 176.300 -0.055 0.000 0.920 173 R CA -0.133 55.965 56.100 -0.003 0.000 1.046 173 R CB 0.152 30.442 30.300 -0.017 0.000 0.984 173 R HN 0.460 nan 8.270 nan 0.000 0.493 174 I N 2.042 122.552 120.570 -0.099 0.000 2.754 174 I HA -0.015 4.115 4.170 -0.067 0.000 0.285 174 I C 0.848 176.896 176.117 -0.116 0.000 1.166 174 I CA 0.026 61.196 61.300 -0.216 0.000 1.417 174 I CB 0.327 38.021 38.000 -0.510 0.000 1.382 174 I HN 0.037 nan 8.210 nan 0.000 0.588 175 R N 5.892 126.317 120.500 -0.125 0.000 2.296 175 R HA 0.264 4.563 4.340 -0.067 0.000 0.323 175 R C -0.702 175.586 176.300 -0.021 0.000 1.067 175 R CA -0.525 55.540 56.100 -0.058 0.000 0.946 175 R CB 0.344 30.602 30.300 -0.070 0.000 0.991 175 R HN 0.360 nan 8.270 nan 0.000 0.448 176 I N 4.256 124.857 120.570 0.051 0.000 2.440 176 I HA 0.168 4.298 4.170 -0.067 0.000 0.294 176 I C 1.010 177.191 176.117 0.107 0.000 0.995 176 I CA -0.106 61.272 61.300 0.130 0.000 1.306 176 I CB 1.180 39.313 38.000 0.222 0.000 1.407 176 I HN 0.751 nan 8.210 nan 0.000 0.501 177 T N 0.214 114.842 114.554 0.123 0.000 2.927 177 T HA 0.373 4.683 4.350 -0.067 0.000 0.286 177 T C 0.527 175.296 174.700 0.116 0.000 1.040 177 T CA -0.617 61.534 62.100 0.086 0.000 1.010 177 T CB 1.693 70.591 68.868 0.049 0.000 1.177 177 T HN 0.408 nan 8.240 nan 0.000 0.546 178 D N 0.402 120.848 120.400 0.077 0.000 2.350 178 D HA -0.005 4.594 4.640 -0.067 0.000 0.216 178 D C 1.163 177.515 176.300 0.088 0.000 0.968 178 D CA 0.607 54.654 54.000 0.079 0.000 0.894 178 D CB -0.141 40.671 40.800 0.020 0.000 0.909 178 D HN 0.462 nan 8.370 nan 0.000 0.520 179 N N -0.147 118.604 118.700 0.084 0.000 2.383 179 N HA 0.060 4.760 4.740 -0.067 0.000 0.192 179 N C 0.205 175.850 175.510 0.225 0.000 1.141 179 N CA 0.266 53.379 53.050 0.105 0.000 0.851 179 N CB 0.455 38.958 38.487 0.027 0.000 0.976 179 N HN 0.291 nan 8.380 nan 0.000 0.465 180 M N 0.072 119.830 119.600 0.264 0.000 2.644 180 M HA 0.477 4.917 4.480 -0.067 0.000 0.304 180 M C -1.066 175.419 176.300 0.308 0.000 1.215 180 M CA -1.056 54.397 55.300 0.256 0.000 0.871 180 M CB 2.417 35.204 32.600 0.312 0.000 1.740 180 M HN -0.064 nan 8.290 nan 0.000 0.464 181 F N -0.152 119.849 119.950 0.085 0.000 2.626 181 F HA 0.884 5.370 4.527 -0.068 0.000 0.311 181 F C -0.947 174.703 175.800 -0.249 0.000 1.088 181 F CA -1.484 56.467 58.000 -0.082 0.000 0.949 181 F CB 0.804 39.681 39.000 -0.203 0.000 1.322 181 F HN 0.818 nan 8.300 nan 0.000 0.461 182 c N 1.774 120.230 118.600 -0.240 0.000 2.562 182 c HA 1.027 5.557 4.570 -0.067 0.000 0.332 182 c C -0.506 173.453 174.090 -0.218 0.000 1.201 182 c CA -0.046 55.923 56.329 -0.601 0.000 1.803 182 c CB 0.750 42.452 42.510 -1.347 0.000 2.328 182 c HN 1.562 nan 8.230 nan 0.000 0.500 183 A N 1.488 124.232 122.820 -0.126 0.000 2.520 183 A HA 0.720 5.000 4.320 -0.067 0.000 0.298 183 A C -1.518 176.150 177.584 0.140 0.000 1.051 183 A CA -0.441 51.596 52.037 -0.001 0.000 0.690 183 A CB 0.611 19.610 19.000 -0.003 0.000 1.281 183 A HN 0.896 nan 8.150 nan 0.000 0.402 184 Y N 1.146 121.561 120.300 0.191 0.000 2.326 184 Y HA 0.261 4.770 4.550 -0.068 0.000 0.333 184 Y C 1.499 177.519 175.900 0.201 0.000 1.240 184 Y CA 0.292 58.493 58.100 0.169 0.000 1.365 184 Y CB 1.099 39.614 38.460 0.091 0.000 1.289 184 Y HN 0.740 nan 8.280 nan 0.000 0.548 185 K N 1.291 121.922 120.400 0.386 0.000 2.459 185 K HA 0.021 4.301 4.320 -0.067 0.000 0.193 185 K C 0.021 176.723 176.600 0.169 0.000 1.030 185 K CA 0.115 56.576 56.287 0.290 0.000 1.026 185 K CB -0.014 32.642 32.500 0.260 0.000 0.809 185 K HN 0.594 nan 8.250 nan 0.000 0.504 186 K N 1.003 121.192 120.400 -0.351 0.000 2.239 186 K HA -0.266 4.014 4.320 -0.067 0.000 0.548 186 K C -0.197 176.204 176.600 -0.333 0.000 2.173 186 K CA 1.144 57.113 56.287 -0.530 0.000 1.637 186 K CB -0.079 31.715 32.500 -1.176 0.000 1.787 186 K HN 0.212 nan 8.250 nan 0.000 0.739 187 R N -0.557 119.865 120.500 -0.130 0.000 2.922 187 R HA 0.782 5.082 4.340 -0.067 0.000 0.256 187 R C -0.388 176.031 176.300 0.199 0.000 1.138 187 R CA -0.729 55.421 56.100 0.083 0.000 0.995 187 R CB 2.208 32.528 30.300 0.034 0.000 1.226 187 R HN 0.855 nan 8.270 nan 0.000 0.481 188 G N 0.813 109.716 108.800 0.171 0.000 2.351 188 G HA2 0.263 4.182 3.960 -0.067 0.000 0.472 188 G HA3 0.263 4.182 3.960 -0.067 0.000 0.472 188 G C -2.057 172.931 174.900 0.147 0.000 1.570 188 G CA -0.667 44.529 45.100 0.160 0.000 0.921 188 G HN 0.571 nan 8.290 nan 0.000 0.674 189 D N -0.578 119.894 120.400 0.121 0.000 2.742 189 D HA 0.710 5.309 4.640 -0.067 0.000 0.262 189 D C 0.342 176.711 176.300 0.115 0.000 1.240 189 D CA 0.644 54.717 54.000 0.121 0.000 0.752 189 D CB 1.603 42.453 40.800 0.084 0.000 1.290 189 D HN 1.241 nan 8.370 nan 0.000 0.420 190 A N 0.352 123.248 122.820 0.126 0.000 2.366 190 A HA 0.599 4.879 4.320 -0.067 0.000 0.249 190 A C 0.225 177.856 177.584 0.077 0.000 1.084 190 A CA -0.060 52.039 52.037 0.103 0.000 0.794 190 A CB 0.416 19.471 19.000 0.092 0.000 1.034 190 A HN 0.652 nan 8.150 nan 0.000 0.491 191 c N -0.713 117.936 118.600 0.081 0.000 3.311 191 c HA 0.496 5.026 4.570 -0.067 0.000 0.366 191 c C -0.463 173.682 174.090 0.092 0.000 1.694 191 c CA -0.642 55.735 56.329 0.079 0.000 1.244 191 c CB 0.738 43.291 42.510 0.071 0.000 2.038 191 c HN 0.935 nan 8.230 nan 0.000 0.436 192 E N 0.614 120.868 120.200 0.090 0.000 2.480 192 E HA 0.353 4.663 4.350 -0.067 0.000 0.258 192 E C 0.913 177.578 176.600 0.108 0.000 0.984 192 E CA 1.322 57.781 56.400 0.099 0.000 0.930 192 E CB 0.179 29.929 29.700 0.084 0.000 0.936 192 E HN 1.180 nan 8.360 nan 0.000 0.466 193 G N 3.912 112.784 108.800 0.120 0.000 2.232 193 G HA2 -0.235 3.684 3.960 -0.067 0.000 0.226 193 G HA3 -0.235 3.684 3.960 -0.067 0.000 0.226 193 G C 0.614 175.607 174.900 0.156 0.000 0.996 193 G CA 0.110 45.292 45.100 0.135 0.000 0.626 193 G HN 0.581 nan 8.290 nan 0.000 0.509 194 D N 1.049 121.532 120.400 0.138 0.000 2.333 194 D HA 0.185 4.785 4.640 -0.067 0.000 0.208 194 D C 1.439 177.820 176.300 0.134 0.000 0.984 194 D CA 0.756 54.836 54.000 0.134 0.000 0.873 194 D CB 0.079 40.946 40.800 0.111 0.000 0.935 194 D HN 0.372 nan 8.370 nan 0.000 0.521 195 S N -0.579 115.201 115.700 0.133 0.000 2.558 195 S HA 0.286 4.716 4.470 -0.067 0.000 0.287 195 S C 1.579 176.228 174.600 0.082 0.000 1.321 195 S CA 0.836 59.113 58.200 0.129 0.000 1.048 195 S CB 0.976 64.285 63.200 0.181 0.000 0.844 195 S HN 0.473 nan 8.310 nan 0.000 0.512 196 G N 1.654 110.504 108.800 0.082 0.000 2.253 196 G HA2 -0.195 3.725 3.960 -0.067 0.000 0.251 196 G HA3 -0.195 3.725 3.960 -0.067 0.000 0.251 196 G C 0.442 175.431 174.900 0.148 0.000 0.998 196 G CA 0.034 45.184 45.100 0.084 0.000 0.621 196 G HN 1.130 nan 8.290 nan 0.000 0.524 197 G N 0.770 109.670 108.800 0.166 0.000 2.616 197 G HA2 0.614 4.533 3.960 -0.067 0.000 0.268 197 G HA3 0.614 4.533 3.960 -0.067 0.000 0.268 197 G C -2.205 172.834 174.900 0.232 0.000 1.213 197 G CA -0.279 44.935 45.100 0.189 0.000 0.926 197 G HN 0.373 nan 8.290 nan 0.000 0.523 198 P HA 0.314 nan 4.420 nan 0.000 0.290 198 P C -1.487 175.999 177.300 0.309 0.000 1.275 198 P CA -0.602 62.660 63.100 0.270 0.000 0.841 198 P CB 1.658 33.503 31.700 0.242 0.000 1.042 199 F N 4.728 124.786 119.950 0.179 0.000 2.332 199 F HA 0.379 4.866 4.527 -0.067 0.000 0.368 199 F C -0.459 175.420 175.800 0.132 0.000 1.110 199 F CA -0.640 57.424 58.000 0.108 0.000 1.087 199 F CB 0.589 39.568 39.000 -0.034 0.000 1.235 199 F HN 0.143 nan 8.300 nan 0.000 0.470 200 V N 4.467 124.352 119.914 -0.047 0.000 2.881 200 V HA 0.720 4.800 4.120 -0.067 0.000 0.316 200 V C -0.648 175.505 176.094 0.099 0.000 1.070 200 V CA -0.925 61.446 62.300 0.118 0.000 0.976 200 V CB 2.059 34.007 31.823 0.208 0.000 1.038 200 V HN 0.800 nan 8.190 nan 0.000 0.446 201 M N 2.616 122.350 119.600 0.224 0.000 2.446 201 M HA 0.524 4.964 4.480 -0.067 0.000 0.294 201 M C -0.924 175.338 176.300 -0.064 0.000 1.158 201 M CA -0.556 54.795 55.300 0.085 0.000 0.899 201 M CB 2.766 35.395 32.600 0.048 0.000 1.687 201 M HN 0.795 nan 8.290 nan 0.000 0.455 202 K N 1.436 121.530 120.400 -0.510 0.000 2.281 202 K HA 0.358 4.638 4.320 -0.067 0.000 0.272 202 K C 0.295 176.661 176.600 -0.391 0.000 1.048 202 K CA -0.141 55.614 56.287 -0.886 0.000 0.898 202 K CB 1.439 32.958 32.500 -1.636 0.000 1.128 202 K HN 0.761 nan 8.250 nan 0.000 0.460 203 S N 4.015 119.616 115.700 -0.164 0.000 2.172 203 S HA -0.210 4.219 4.470 -0.067 0.000 0.183 203 S C 0.956 175.477 174.600 -0.133 0.000 1.393 203 S CA 1.542 59.690 58.200 -0.087 0.000 2.441 203 S CB -0.443 62.789 63.200 0.054 0.000 0.372 203 S HN 1.051 nan 8.310 nan 0.000 0.349 204 N N 0.865 119.561 118.700 -0.007 0.000 2.339 204 N HA -0.375 4.324 4.740 -0.067 0.000 0.233 204 N C -0.337 175.167 175.510 -0.011 0.000 1.347 204 N CA 1.160 54.216 53.050 0.010 0.000 0.817 204 N CB -1.673 36.846 38.487 0.054 0.000 1.269 204 N HN 0.673 nan 8.380 nan 0.000 0.608 205 N N -0.802 117.866 118.700 -0.054 0.000 2.735 205 N HA -0.169 4.530 4.740 -0.067 0.000 0.248 205 N C -0.918 174.517 175.510 -0.125 0.000 1.083 205 N CA 1.293 54.277 53.050 -0.110 0.000 0.703 205 N CB -0.805 37.639 38.487 -0.072 0.000 1.005 205 N HN 0.644 nan 8.380 nan 0.000 0.550 206 R N -0.781 119.648 120.500 -0.119 0.000 2.711 206 R HA 0.368 4.668 4.340 -0.067 0.000 0.284 206 R C -0.383 175.756 176.300 -0.268 0.000 0.968 206 R CA -0.591 55.417 56.100 -0.153 0.000 0.924 206 R CB 0.902 31.084 30.300 -0.197 0.000 1.162 206 R HN 0.045 nan 8.270 nan 0.000 0.465 207 W N 1.944 123.118 121.300 -0.210 0.000 2.287 207 W HA 0.239 4.862 4.660 -0.061 0.000 0.313 207 W C -0.382 175.813 176.519 -0.539 0.000 1.267 207 W CA 0.127 57.313 57.345 -0.266 0.000 1.201 207 W CB 0.409 29.704 29.460 -0.276 0.000 1.196 207 W HN 0.393 nan 8.180 nan 0.000 0.536 208 Y N 1.316 121.619 120.300 0.005 0.000 2.409 208 Y HA 0.199 4.709 4.550 -0.066 0.000 0.343 208 Y C 0.177 176.069 175.900 -0.012 0.000 0.973 208 Y CA -1.333 56.743 58.100 -0.040 0.000 1.064 208 Y CB 1.803 40.252 38.460 -0.020 0.000 1.207 208 Y HN 0.312 nan 8.280 nan 0.000 0.452 209 Q N 3.663 123.526 119.800 0.105 0.000 2.389 209 Q HA 0.185 4.484 4.340 -0.067 0.000 0.244 209 Q C 0.092 176.238 176.000 0.244 0.000 1.056 209 Q CA -0.342 55.543 55.803 0.135 0.000 0.908 209 Q CB 0.546 29.322 28.738 0.063 0.000 1.273 209 Q HN 0.763 nan 8.270 nan 0.000 0.471 210 M N 1.747 121.534 119.600 0.311 0.000 2.435 210 M HA 0.243 4.683 4.480 -0.067 0.000 0.265 210 M C 0.793 177.328 176.300 0.392 0.000 1.104 210 M CA 0.573 56.044 55.300 0.284 0.000 1.140 210 M CB -0.077 32.637 32.600 0.189 0.000 1.372 210 M HN 0.547 nan 8.290 nan 0.000 0.456 211 G N 0.193 109.285 108.800 0.486 0.000 2.680 211 G HA2 0.732 4.652 3.960 -0.067 0.000 0.290 211 G HA3 0.732 4.652 3.960 -0.067 0.000 0.290 211 G C -1.401 173.714 174.900 0.358 0.000 1.355 211 G CA -0.607 44.734 45.100 0.402 0.000 0.903 211 G HN 0.136 nan 8.290 nan 0.000 0.474 212 I N 0.595 121.336 120.570 0.285 0.000 2.465 212 I HA 0.249 4.379 4.170 -0.067 0.000 0.291 212 I C 0.024 176.275 176.117 0.224 0.000 1.014 212 I CA -1.055 60.403 61.300 0.262 0.000 1.093 212 I CB 2.335 40.454 38.000 0.197 0.000 1.267 212 I HN 0.114 nan 8.210 nan 0.000 0.431 213 V N 5.103 125.153 119.914 0.226 0.000 2.475 213 V HA -0.069 4.011 4.120 -0.067 0.000 0.292 213 V C 0.982 177.075 176.094 -0.002 0.000 1.003 213 V CA 0.817 63.107 62.300 -0.017 0.000 1.120 213 V CB 0.624 32.500 31.823 0.088 0.000 0.937 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.434 121.055 115.700 -0.131 0.000 2.748 214 S HA 0.289 4.719 4.470 -0.067 0.000 0.241 214 S C 0.005 174.739 174.600 0.224 0.000 1.064 214 S CA 0.004 58.287 58.200 0.139 0.000 0.892 214 S CB 0.502 63.783 63.200 0.134 0.000 0.810 214 S HN 0.886 nan 8.310 nan 0.000 0.555 215 W N -0.368 120.880 121.300 -0.086 0.000 3.059 215 W HA 0.607 5.227 4.660 -0.068 0.000 0.329 215 W C -0.839 175.676 176.519 -0.007 0.000 1.246 215 W CA -0.731 56.565 57.345 -0.080 0.000 1.190 215 W CB 0.344 29.718 29.460 -0.143 0.000 1.423 215 W HN 0.361 nan 8.180 nan 0.000 0.571 216 G N 0.495 109.485 108.800 0.317 0.000 2.698 216 G HA2 0.433 4.353 3.960 -0.067 0.000 0.293 216 G HA3 0.433 4.353 3.960 -0.067 0.000 0.293 216 G C -2.040 173.045 174.900 0.308 0.000 1.437 216 G CA -0.772 44.463 45.100 0.225 0.000 0.852 216 G HN 0.696 nan 8.290 nan 0.000 0.499 220 c N 0.665 119.295 118.600 0.050 0.000 2.975 220 c HA 0.802 5.332 4.570 -0.067 0.000 0.234 220 c C 0.345 174.457 174.090 0.036 0.000 1.666 220 c CA -0.570 55.788 56.329 0.048 0.000 1.534 220 c CB -1.713 40.829 42.510 0.053 0.000 2.642 220 c HN 0.578 nan 8.230 nan 0.000 0.516 221 R N 0.076 120.568 120.500 -0.014 0.000 2.833 221 R HA 0.153 4.453 4.340 -0.067 0.000 0.259 221 R C -2.134 174.127 176.300 -0.064 0.000 1.047 221 R CA -0.725 55.362 56.100 -0.022 0.000 0.916 221 R CB 0.746 31.042 30.300 -0.007 0.000 1.259 221 R HN 0.142 nan 8.270 nan 0.000 0.482 222 D N 0.612 120.985 120.400 -0.045 0.000 2.458 222 D HA 0.245 4.844 4.640 -0.067 0.000 0.243 222 D C 1.339 177.589 176.300 -0.083 0.000 1.146 222 D CA 2.141 56.106 54.000 -0.058 0.000 0.877 222 D CB 0.979 41.768 40.800 -0.018 0.000 1.176 222 D HN 0.751 nan 8.370 nan 0.000 0.461 223 G N 1.834 110.543 108.800 -0.151 0.000 2.179 223 G HA2 -0.243 3.676 3.960 -0.067 0.000 0.260 223 G HA3 -0.243 3.676 3.960 -0.067 0.000 0.260 223 G C 0.384 175.156 174.900 -0.214 0.000 0.977 223 G CA 0.132 45.159 45.100 -0.120 0.000 0.641 223 G HN 0.415 nan 8.290 nan 0.000 0.533 224 K N -0.575 119.609 120.400 -0.360 0.000 2.238 224 K HA 0.797 5.077 4.320 -0.067 0.000 0.239 224 K C -0.756 175.456 176.600 -0.647 0.000 0.987 224 K CA -0.652 55.484 56.287 -0.250 0.000 0.857 224 K CB 1.507 33.981 32.500 -0.043 0.000 1.154 224 K HN 0.220 nan 8.250 nan 0.000 0.439 225 Y N -1.555 118.780 120.300 0.058 0.000 2.581 225 Y HA 0.427 4.937 4.550 -0.068 0.000 0.345 225 Y C 0.729 176.535 175.900 -0.155 0.000 1.036 225 Y CA -1.137 56.913 58.100 -0.084 0.000 1.042 225 Y CB 2.044 40.362 38.460 -0.236 0.000 1.289 225 Y HN 0.690 nan 8.280 nan 0.000 0.471 226 G N 0.964 109.738 108.800 -0.044 0.000 2.415 226 G HA2 0.479 4.399 3.960 -0.067 0.000 0.269 226 G HA3 0.479 4.399 3.960 -0.067 0.000 0.269 226 G C -1.502 173.039 174.900 -0.598 0.000 1.209 226 G CA -0.157 44.809 45.100 -0.223 0.000 0.835 226 G HN 0.316 nan 8.290 nan 0.000 0.534 227 F N 0.275 119.670 119.950 -0.926 0.000 2.443 227 F HA 0.560 5.046 4.527 -0.068 0.000 0.335 227 F C -0.430 174.685 175.800 -1.141 0.000 1.104 227 F CA -0.435 56.949 58.000 -1.028 0.000 1.013 227 F CB 2.078 40.057 39.000 -1.700 0.000 1.136 227 F HN 0.323 nan 8.300 nan 0.000 0.470 228 Y N 0.006 119.917 120.300 -0.648 0.000 2.462 228 Y HA 0.398 4.907 4.550 -0.069 0.000 0.346 228 Y C 0.175 175.798 175.900 -0.461 0.000 0.976 228 Y CA -1.316 56.385 58.100 -0.664 0.000 1.044 228 Y CB 1.805 39.448 38.460 -1.362 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.549 117.086 114.554 -0.029 0.000 2.916 229 T HA -0.049 4.261 4.350 -0.067 0.000 0.303 229 T C -0.264 174.559 174.700 0.205 0.000 1.025 229 T CA 0.017 62.181 62.100 0.107 0.000 1.142 229 T CB -0.118 68.837 68.868 0.144 0.000 0.947 229 T HN 0.447 nan 8.240 nan 0.000 0.544 230 H N 4.144 123.333 119.070 0.198 0.000 2.969 230 H HA 0.215 4.731 4.556 -0.067 0.000 0.269 230 H C 0.943 176.417 175.328 0.243 0.000 1.223 230 H CA -0.748 55.498 56.048 0.330 0.000 1.400 230 H CB -0.085 29.855 29.762 0.297 0.000 1.500 230 H HN 0.378 nan 8.280 nan 0.000 0.486 231 V N 5.932 126.121 119.914 0.458 0.000 2.332 231 V HA -0.284 3.796 4.120 -0.067 0.000 0.248 231 V C 2.215 178.512 176.094 0.338 0.000 1.055 231 V CA 1.937 64.447 62.300 0.349 0.000 1.038 231 V CB -0.927 31.080 31.823 0.306 0.000 0.651 231 V HN 0.628 nan 8.190 nan 0.000 0.450 232 F N 1.140 121.304 119.950 0.357 0.000 2.126 232 F HA -0.163 4.323 4.527 -0.068 0.000 0.299 232 F C 2.550 178.432 175.800 0.136 0.000 1.096 232 F CA 1.700 59.840 58.000 0.233 0.000 1.255 232 F CB -0.331 38.799 39.000 0.216 0.000 0.997 232 F HN -0.068 nan 8.300 nan 0.000 0.479 233 R N 0.100 120.498 120.500 -0.170 0.000 2.193 233 R HA -0.045 4.254 4.340 -0.067 0.000 0.229 233 R C 1.495 177.657 176.300 -0.231 0.000 1.110 233 R CA 1.148 57.021 56.100 -0.378 0.000 0.988 233 R CB -0.328 29.716 30.300 -0.427 0.000 0.871 233 R HN 0.377 nan 8.270 nan 0.000 0.458 234 L N -0.307 120.874 121.223 -0.071 0.000 2.769 234 L HA 0.147 4.446 4.340 -0.067 0.000 0.240 234 L C 1.840 178.789 176.870 0.131 0.000 1.163 234 L CA -0.053 54.834 54.840 0.078 0.000 0.962 234 L CB 0.208 42.357 42.059 0.150 0.000 1.258 234 L HN -0.054 nan 8.230 nan 0.000 0.513 235 K N 0.496 120.859 120.400 -0.062 0.000 2.211 235 K HA -0.137 4.143 4.320 -0.067 0.000 0.203 235 K C 2.230 178.813 176.600 -0.028 0.000 1.050 235 K CA 0.810 57.080 56.287 -0.030 0.000 0.945 235 K CB 0.243 32.694 32.500 -0.082 0.000 0.732 235 K HN -0.022 nan 8.250 nan 0.000 0.451 236 K N -0.299 120.072 120.400 -0.049 0.000 2.063 236 K HA -0.179 4.100 4.320 -0.067 0.000 0.208 236 K C 1.381 178.003 176.600 0.038 0.000 1.048 236 K CA 1.648 57.926 56.287 -0.014 0.000 0.928 236 K CB -0.692 31.801 32.500 -0.011 0.000 0.713 236 K HN 0.584 nan 8.250 nan 0.000 0.442 237 W N 0.991 122.268 121.300 -0.039 0.000 2.381 237 W HA -0.038 4.581 4.660 -0.069 0.000 0.301 237 W C 1.635 178.110 176.519 -0.073 0.000 1.205 237 W CA 1.225 58.545 57.345 -0.042 0.000 1.285 237 W CB -0.327 29.146 29.460 0.023 0.000 1.133 237 W HN 0.120 nan 8.180 nan 0.000 0.521 238 I N 0.554 121.046 120.570 -0.130 0.000 2.163 238 I HA -0.381 3.748 4.170 -0.067 0.000 0.243 238 I C 2.536 178.359 176.117 -0.489 0.000 1.085 238 I CA 2.062 63.120 61.300 -0.404 0.000 1.347 238 I CB -0.841 37.101 38.000 -0.097 0.000 1.044 238 I HN 0.082 nan 8.210 nan 0.000 0.408 239 Q N 1.440 121.064 119.800 -0.293 0.000 2.084 239 Q HA -0.254 4.045 4.340 -0.067 0.000 0.202 239 Q C 2.119 177.925 176.000 -0.323 0.000 0.978 239 Q CA 1.895 57.537 55.803 -0.268 0.000 0.844 239 Q CB -0.215 28.434 28.738 -0.148 0.000 0.898 239 Q HN 0.317 nan 8.270 nan 0.000 0.426 240 K N -0.935 119.275 120.400 -0.318 0.000 2.063 240 K HA -0.147 4.132 4.320 -0.067 0.000 0.208 240 K C 1.804 178.159 176.600 -0.409 0.000 1.048 240 K CA 1.634 57.739 56.287 -0.304 0.000 0.928 240 K CB -0.126 32.239 32.500 -0.226 0.000 0.713 240 K HN 0.163 nan 8.250 nan 0.000 0.442 241 V N 1.395 120.944 119.914 -0.608 0.000 2.307 241 V HA -0.235 3.845 4.120 -0.067 0.000 0.245 241 V C 2.281 178.045 176.094 -0.549 0.000 1.045 241 V CA 1.780 63.729 62.300 -0.584 0.000 1.024 241 V CB -0.306 30.920 31.823 -0.995 0.000 0.651 241 V HN 0.331 nan 8.190 nan 0.000 0.449 242 I N 0.040 120.155 120.570 -0.758 0.000 2.315 242 I HA -0.191 3.938 4.170 -0.067 0.000 0.248 242 I C 2.220 178.136 176.117 -0.335 0.000 1.117 242 I CA 1.389 62.235 61.300 -0.757 0.000 1.404 242 I CB -0.470 36.976 38.000 -0.924 0.000 1.071 242 I HN 0.303 nan 8.210 nan 0.000 0.419 243 D N 0.391 120.607 120.400 -0.306 0.000 2.117 243 D HA -0.236 4.364 4.640 -0.067 0.000 0.197 243 D C 2.095 178.261 176.300 -0.223 0.000 0.987 243 D CA 1.202 55.077 54.000 -0.209 0.000 0.829 243 D CB -0.175 40.512 40.800 -0.189 0.000 0.961 243 D HN 0.385 nan 8.370 nan 0.000 0.460 244 Q N -1.080 118.507 119.800 -0.356 0.000 2.137 244 Q HA -0.033 4.267 4.340 -0.067 0.000 0.198 244 Q C 1.099 176.746 176.000 -0.587 0.000 0.960 244 Q CA 0.886 56.357 55.803 -0.552 0.000 0.847 244 Q CB 0.074 28.290 28.738 -0.869 0.000 0.915 244 Q HN 0.270 nan 8.270 nan 0.000 0.448 245 F N -0.343 119.589 119.950 -0.031 0.000 2.678 245 F HA 0.367 4.854 4.527 -0.067 0.000 0.305 245 F C 1.020 176.961 175.800 0.235 0.000 1.090 245 F CA 0.085 58.151 58.000 0.111 0.000 1.272 245 F CB 0.966 40.046 39.000 0.133 0.000 1.060 245 F HN 0.196 nan 8.300 nan 0.000 0.576 262 S N -1.739 113.920 115.700 -0.067 0.000 0.000 262 S HA 1.213 5.643 4.470 -0.067 0.000 0.000 262 S C -0.267 nan 174.600 nan 0.000 0.000 262 S CA 0.143 nan 58.200 nan 0.000 0.000 262 S CB -0.568 nan 63.200 nan 0.000 0.000 262 S HN 2.735 nan 8.310 nan 0.000 0.000 263 V N -2.324 nan 119.914 nan 0.000 0.000 263 V HA 1.150 5.229 4.120 -0.067 0.000 0.000 263 V C -0.299 nan 176.094 nan 0.000 0.000 263 V CA 0.092 nan 62.300 nan 0.000 0.000 263 V CB 0.179 nan 31.823 nan 0.000 0.000 263 V HN 2.894 nan 8.190 nan 0.000 0.000 264 L N -1.434 nan 121.223 nan 0.000 0.000 264 L HA 1.241 5.541 4.340 -0.067 0.000 0.000 264 L C -0.076 nan 176.870 nan 0.000 0.000 264 L CA -0.026 nan 54.840 nan 0.000 0.000 264 L CB 0.277 nan 42.059 nan 0.000 0.000 264 L HN 2.973 nan 8.230 nan 0.000 0.000 265 I N -2.814 nan 120.570 nan 0.000 0.000 265 I HA 1.213 5.342 4.170 -0.067 0.000 0.000 265 I C 0.045 nan 176.117 nan 0.000 0.000 265 I CA -0.371 nan 61.300 nan 0.000 0.000 265 I CB 0.445 nan 38.000 nan 0.000 0.000 265 I HN 2.953 nan 8.210 nan 0.000 0.000 266 V N -1.394 nan 119.914 nan 0.000 0.000 266 V HA 1.206 5.286 4.120 -0.067 0.000 0.000 266 V C -0.122 nan 176.094 nan 0.000 0.000 266 V CA -0.123 nan 62.300 nan 0.000 0.000 266 V CB 0.493 nan 31.823 nan 0.000 0.000 266 V HN 2.960 nan 8.190 nan 0.000 0.000 267 V N -2.383 nan 119.914 nan 0.000 0.000 267 V HA 1.075 5.155 4.120 -0.067 0.000 0.000 267 V C 0.113 nan 176.094 nan 0.000 0.000 267 V CA -0.159 nan 62.300 nan 0.000 0.000 267 V CB 0.726 nan 31.823 nan 0.000 0.000 267 V HN 3.268 nan 8.190 nan 0.000 0.000 268 C N 0.000 nan 119.300 nan 0.000 2.653 268 C HA 0.000 4.420 4.460 -0.067 0.000 0.325 268 C CA 0.000 nan 59.018 nan 0.000 1.963 268 C CB 0.000 nan 27.740 nan 0.000 2.134 268 C HN 0.000 nan 8.230 nan 0.000 0.568