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 1k4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHXIXANWQS IDELQDIASD LPRFIHALDE LSRRLGLNIT PLTADHISLR DATA SEQUENCE CHQNATAERW RRGFEQCGEL LSENXINGRP ICLFKLHEPV QVAHWQFSIV DATA SEQUENCE ELPWPGEKRY PHEGWEHIEI VLPGDPETLN ARALALLSDE GLSLPGISVK DATA SEQUENCE TSXXXXXXXR LPNPTLAVTD GKTTIKFHPW SIEEIVASEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 7 N N 2.927 121.686 118.700 0.099 0.000 2.530 7 N HA 0.127 4.865 4.740 -0.003 0.000 0.277 7 N C 1.520 177.086 175.510 0.094 0.000 1.168 7 N CA -0.046 53.074 53.050 0.117 0.000 0.979 7 N CB 0.617 39.119 38.487 0.025 0.000 1.141 7 N HN 0.930 nan 8.380 nan 0.000 0.459 8 W N 3.720 125.054 121.300 0.056 0.000 2.350 8 W HA -0.149 4.508 4.660 -0.004 0.000 0.289 8 W C 0.655 177.174 176.519 -0.001 0.000 1.215 8 W CA 0.559 57.919 57.345 0.024 0.000 1.236 8 W CB -0.630 28.885 29.460 0.093 0.000 1.130 8 W HN 0.606 nan 8.180 nan 0.000 0.541 9 Q N 0.685 119.983 119.800 -0.838 0.000 2.515 9 Q HA -0.031 4.307 4.340 -0.003 0.000 0.212 9 Q C 1.862 177.654 176.000 -0.346 0.000 0.970 9 Q CA 1.118 56.434 55.803 -0.811 0.000 0.941 9 Q CB 0.059 28.257 28.738 -0.900 0.000 0.998 9 Q HN 0.196 nan 8.270 nan 0.000 0.518 10 S N -0.118 115.461 115.700 -0.202 0.000 2.511 10 S HA 0.128 4.596 4.470 -0.003 0.000 0.214 10 S C 0.520 175.076 174.600 -0.073 0.000 0.997 10 S CA -0.163 57.971 58.200 -0.110 0.000 0.908 10 S CB 0.526 63.688 63.200 -0.063 0.000 0.803 10 S HN 0.180 nan 8.310 nan 0.000 0.504 11 I N 3.207 123.735 120.570 -0.069 0.000 2.416 11 I HA 0.145 4.314 4.170 -0.003 0.000 0.288 11 I C 0.936 177.018 176.117 -0.059 0.000 1.051 11 I CA -0.328 60.940 61.300 -0.054 0.000 1.375 11 I CB 0.436 38.401 38.000 -0.059 0.000 1.407 11 I HN 0.009 nan 8.210 nan 0.000 0.516 12 D N 4.645 125.017 120.400 -0.046 0.000 2.116 12 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 12 D C 1.552 177.829 176.300 -0.039 0.000 0.998 12 D CA 1.668 55.644 54.000 -0.040 0.000 0.836 12 D CB 0.221 41.001 40.800 -0.032 0.000 0.951 12 D HN 0.539 nan 8.370 nan 0.000 0.449 13 E N -0.262 119.909 120.200 -0.048 0.000 2.401 13 E HA -0.025 4.324 4.350 -0.003 0.000 0.199 13 E C 1.389 177.982 176.600 -0.011 0.000 1.023 13 E CA 0.343 56.719 56.400 -0.040 0.000 0.859 13 E CB 0.006 29.670 29.700 -0.060 0.000 0.780 13 E HN 0.330 nan 8.360 nan 0.000 0.523 14 L N 0.095 121.280 121.223 -0.064 0.000 2.857 14 L HA 0.172 4.510 4.340 -0.003 0.000 0.249 14 L C 1.484 178.349 176.870 -0.008 0.000 1.172 14 L CA -0.077 54.711 54.840 -0.087 0.000 0.980 14 L CB 0.134 42.090 42.059 -0.171 0.000 1.299 14 L HN 0.043 nan 8.230 nan 0.000 0.535 15 Q N 0.970 120.767 119.800 -0.005 0.000 2.135 15 Q HA -0.229 4.109 4.340 -0.003 0.000 0.204 15 Q C 1.682 177.704 176.000 0.037 0.000 0.981 15 Q CA 2.001 57.803 55.803 -0.002 0.000 0.856 15 Q CB -0.031 28.700 28.738 -0.012 0.000 0.902 15 Q HN 0.627 nan 8.270 nan 0.000 0.425 16 D N 0.982 121.418 120.400 0.060 0.000 2.117 16 D HA -0.195 4.444 4.640 -0.003 0.000 0.197 16 D C 1.889 178.229 176.300 0.067 0.000 0.987 16 D CA 1.347 55.392 54.000 0.075 0.000 0.829 16 D CB -0.619 40.240 40.800 0.098 0.000 0.961 16 D HN 0.542 nan 8.370 nan 0.000 0.460 17 I N -2.028 118.536 120.570 -0.010 0.000 2.676 17 I HA 0.112 4.280 4.170 -0.003 0.000 0.259 17 I C 2.372 178.744 176.117 0.425 0.000 1.194 17 I CA 0.855 62.097 61.300 -0.097 0.000 1.473 17 I CB -0.398 37.170 38.000 -0.720 0.000 1.096 17 I HN -0.013 nan 8.210 nan 0.000 0.443 18 A N 1.342 124.383 122.820 0.368 0.000 1.898 18 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 18 A C 2.447 180.171 177.584 0.233 0.000 1.181 18 A CA 1.961 54.172 52.037 0.291 0.000 0.620 18 A CB -0.780 18.150 19.000 -0.117 0.000 0.819 18 A HN 0.485 nan 8.150 nan 0.000 0.442 19 S N -0.558 115.242 115.700 0.166 0.000 2.453 19 S HA -0.103 4.365 4.470 -0.003 0.000 0.231 19 S C 1.524 176.250 174.600 0.211 0.000 1.005 19 S CA 1.280 59.567 58.200 0.144 0.000 0.949 19 S CB -0.257 63.001 63.200 0.097 0.000 0.774 19 S HN 0.704 nan 8.310 nan 0.000 0.510 20 D N 0.644 121.216 120.400 0.287 0.000 2.347 20 D HA 0.061 4.699 4.640 -0.003 0.000 0.213 20 D C 1.649 178.253 176.300 0.507 0.000 0.985 20 D CA 0.064 54.279 54.000 0.359 0.000 0.879 20 D CB -0.090 40.889 40.800 0.299 0.000 0.919 20 D HN 0.134 nan 8.370 nan 0.000 0.526 21 L N 0.842 122.385 121.223 0.534 0.000 2.017 21 L HA 0.021 4.359 4.340 -0.003 0.000 0.208 21 L C -0.934 176.104 176.870 0.279 0.000 1.073 21 L CA 1.861 56.924 54.840 0.371 0.000 0.745 21 L CB -1.249 41.005 42.059 0.325 0.000 0.894 21 L HN 0.015 nan 8.230 nan 0.000 0.432 22 P HA -0.215 nan 4.420 nan 0.000 0.216 22 P C 1.565 178.982 177.300 0.196 0.000 1.153 22 P CA 1.514 64.721 63.100 0.178 0.000 0.858 22 P CB -0.181 31.601 31.700 0.137 0.000 0.789 23 R N -1.170 119.460 120.500 0.216 0.000 2.083 23 R HA -0.188 4.150 4.340 -0.003 0.000 0.237 23 R C 2.125 178.588 176.300 0.273 0.000 1.137 23 R CA 1.567 57.785 56.100 0.197 0.000 0.951 23 R CB -1.041 29.365 30.300 0.176 0.000 0.851 23 R HN 0.090 nan 8.270 nan 0.000 0.434 24 F N 1.426 121.465 119.950 0.149 0.000 2.186 24 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 24 F C 2.013 177.864 175.800 0.085 0.000 1.090 24 F CA 0.981 59.052 58.000 0.120 0.000 1.307 24 F CB -0.142 38.924 39.000 0.109 0.000 1.019 24 F HN -0.015 nan 8.300 nan 0.000 0.489 25 I N -0.012 120.613 120.570 0.092 0.000 2.163 25 I HA -0.336 3.832 4.170 -0.003 0.000 0.243 25 I C 2.640 178.748 176.117 -0.014 0.000 1.085 25 I CA 1.821 63.117 61.300 -0.006 0.000 1.347 25 I CB -1.771 36.270 38.000 0.069 0.000 1.044 25 I HN 0.298 nan 8.210 nan 0.000 0.408 26 H N 1.711 120.772 119.070 -0.014 0.000 2.321 26 H HA -0.124 4.430 4.556 -0.002 0.000 0.300 26 H C 2.127 177.429 175.328 -0.043 0.000 1.087 26 H CA 1.984 58.023 56.048 -0.013 0.000 1.319 26 H CB 0.186 29.959 29.762 0.018 0.000 1.379 26 H HN 0.246 nan 8.280 nan 0.000 0.501 27 A N 1.442 124.346 122.820 0.140 0.000 1.892 27 A HA -0.151 4.168 4.320 -0.003 0.000 0.218 27 A C 2.961 180.473 177.584 -0.120 0.000 1.188 27 A CA 1.668 53.737 52.037 0.054 0.000 0.631 27 A CB -1.011 18.031 19.000 0.069 0.000 0.822 27 A HN 0.452 nan 8.150 nan 0.000 0.447 28 L N -0.791 120.265 121.223 -0.279 0.000 2.093 28 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 28 L C 2.500 179.297 176.870 -0.122 0.000 1.085 28 L CA 1.622 56.315 54.840 -0.246 0.000 0.755 28 L CB -0.542 41.316 42.059 -0.336 0.000 0.904 28 L HN 0.516 nan 8.230 nan 0.000 0.435 29 D N 0.039 120.349 120.400 -0.150 0.000 2.097 29 D HA -0.235 4.404 4.640 -0.003 0.000 0.195 29 D C 1.968 178.175 176.300 -0.156 0.000 0.989 29 D CA 1.335 55.247 54.000 -0.146 0.000 0.827 29 D CB 0.352 41.039 40.800 -0.188 0.000 0.966 29 D HN 0.189 nan 8.370 nan 0.000 0.456 30 E N 0.407 120.472 120.200 -0.225 0.000 2.051 30 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 30 E C 2.123 178.685 176.600 -0.063 0.000 0.991 30 E CA 0.439 56.739 56.400 -0.165 0.000 0.799 30 E CB -0.576 29.020 29.700 -0.174 0.000 0.748 30 E HN 0.229 nan 8.360 nan 0.000 0.449 31 L N 0.175 121.373 121.223 -0.042 0.000 2.042 31 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 31 L C 2.142 179.021 176.870 0.015 0.000 1.076 31 L CA 1.990 56.829 54.840 -0.000 0.000 0.749 31 L CB -0.821 41.242 42.059 0.006 0.000 0.893 31 L HN 0.029 nan 8.230 nan 0.000 0.432 32 S N -0.638 115.068 115.700 0.010 0.000 2.382 32 S HA -0.194 4.274 4.470 -0.003 0.000 0.228 32 S C 2.048 176.658 174.600 0.018 0.000 1.027 32 S CA 1.374 59.597 58.200 0.039 0.000 0.991 32 S CB -0.394 62.834 63.200 0.046 0.000 0.823 32 S HN 0.488 nan 8.310 nan 0.000 0.469 33 R N 1.234 121.726 120.500 -0.013 0.000 2.066 33 R HA 0.013 4.351 4.340 -0.003 0.000 0.232 33 R C 2.377 178.675 176.300 -0.004 0.000 1.131 33 R CA 1.153 57.242 56.100 -0.018 0.000 0.955 33 R CB -0.099 30.177 30.300 -0.041 0.000 0.851 33 R HN 0.270 nan 8.270 nan 0.000 0.432 34 R N 0.151 120.652 120.500 0.001 0.000 2.096 34 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 34 R C 2.199 178.510 176.300 0.019 0.000 1.127 34 R CA 1.306 57.413 56.100 0.011 0.000 0.968 34 R CB -0.233 30.076 30.300 0.016 0.000 0.861 34 R HN 0.278 nan 8.270 nan 0.000 0.440 35 L N -0.268 120.973 121.223 0.030 0.000 2.554 35 L HA 0.142 4.481 4.340 -0.003 0.000 0.226 35 L C 1.025 177.916 176.870 0.035 0.000 1.137 35 L CA 0.381 55.246 54.840 0.042 0.000 0.863 35 L CB -0.093 42.008 42.059 0.070 0.000 0.985 35 L HN 0.450 nan 8.230 nan 0.000 0.451 36 G N 1.252 110.067 108.800 0.025 0.000 2.249 36 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.273 36 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.273 36 G C 0.050 174.967 174.900 0.028 0.000 1.036 36 G CA -0.005 45.105 45.100 0.017 0.000 0.824 36 G HN 0.272 nan 8.290 nan 0.000 0.504 37 L N 0.546 121.799 121.223 0.051 0.000 2.265 37 L HA 0.335 4.673 4.340 -0.003 0.000 0.288 37 L C 0.324 177.235 176.870 0.069 0.000 1.058 37 L CA -0.909 53.981 54.840 0.084 0.000 0.809 37 L CB 0.827 42.981 42.059 0.157 0.000 1.179 37 L HN 0.212 nan 8.230 nan 0.000 0.429 38 N N 5.110 123.844 118.700 0.057 0.000 2.406 38 N HA 0.130 4.868 4.740 -0.003 0.000 0.251 38 N C 0.772 176.321 175.510 0.065 0.000 1.069 38 N CA 0.076 53.141 53.050 0.025 0.000 0.947 38 N CB 1.082 39.571 38.487 0.003 0.000 1.111 38 N HN 0.630 nan 8.380 nan 0.000 0.497 39 I N 1.929 122.515 120.570 0.027 0.000 2.406 39 I HA -0.198 3.971 4.170 -0.003 0.000 0.249 39 I C 1.802 177.903 176.117 -0.027 0.000 1.122 39 I CA 0.655 61.993 61.300 0.063 0.000 1.431 39 I CB -0.082 37.849 38.000 -0.116 0.000 1.087 39 I HN 0.474 nan 8.210 nan 0.000 0.424 40 T N 1.925 116.322 114.554 -0.261 0.000 2.649 40 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 40 T C -0.354 174.252 174.700 -0.158 0.000 1.036 40 T CA 1.833 63.656 62.100 -0.462 0.000 1.157 40 T CB -1.421 67.232 68.868 -0.357 0.000 0.861 40 T HN 0.370 nan 8.240 nan 0.000 0.445 41 P HA 0.202 nan 4.420 nan 0.000 0.245 41 P C 0.102 177.495 177.300 0.155 0.000 1.206 41 P CA 0.241 63.373 63.100 0.054 0.000 0.781 41 P CB -0.142 31.574 31.700 0.027 0.000 0.994 42 L N 0.507 121.891 121.223 0.268 0.000 2.380 42 L HA 0.191 4.529 4.340 -0.003 0.000 0.273 42 L C 0.477 177.595 176.870 0.413 0.000 1.138 42 L CA -0.013 55.040 54.840 0.355 0.000 0.832 42 L CB 0.184 42.531 42.059 0.479 0.000 1.124 42 L HN -0.212 nan 8.230 nan 0.000 0.454 43 T N 2.761 117.447 114.554 0.220 0.000 2.749 43 T HA 0.407 4.755 4.350 -0.003 0.000 0.295 43 T C 0.372 175.034 174.700 -0.063 0.000 0.936 43 T CA -0.517 61.651 62.100 0.112 0.000 1.060 43 T CB 1.155 70.058 68.868 0.058 0.000 0.904 43 T HN 0.686 nan 8.240 nan 0.000 0.500 44 A N 2.857 125.498 122.820 -0.300 0.000 2.401 44 A HA 0.388 4.706 4.320 -0.003 0.000 0.259 44 A C 0.935 178.350 177.584 -0.282 0.000 1.103 44 A CA -0.448 51.181 52.037 -0.680 0.000 0.789 44 A CB 0.278 18.328 19.000 -1.584 0.000 1.035 44 A HN 0.901 nan 8.150 nan 0.000 0.491 45 D N 0.012 120.378 120.400 -0.056 0.000 3.012 45 D HA 0.175 4.813 4.640 -0.003 0.000 0.284 45 D C 0.351 176.823 176.300 0.286 0.000 1.259 45 D CA 1.543 55.615 54.000 0.121 0.000 1.036 45 D CB 0.236 41.178 40.800 0.237 0.000 1.167 45 D HN 0.863 nan 8.370 nan 0.000 0.429 46 H N -1.601 117.588 119.070 0.199 0.000 3.008 46 H HA 0.534 5.088 4.556 -0.002 0.000 0.354 46 H C -1.441 173.697 175.328 -0.316 0.000 1.252 46 H CA -1.090 55.004 56.048 0.076 0.000 1.117 46 H CB 0.979 30.727 29.762 -0.022 0.000 1.857 46 H HN 0.082 nan 8.280 nan 0.000 0.547 47 I N 1.482 121.776 120.570 -0.461 0.000 2.493 47 I HA 0.591 4.759 4.170 -0.003 0.000 0.298 47 I C -1.024 174.885 176.117 -0.348 0.000 0.998 47 I CA -0.481 60.358 61.300 -0.768 0.000 1.137 47 I CB 1.683 39.006 38.000 -1.128 0.000 1.310 47 I HN 0.751 nan 8.210 nan 0.000 0.445 48 S N 6.886 122.299 115.700 -0.478 0.000 2.513 48 S HA 0.635 5.103 4.470 -0.003 0.000 0.299 48 S C -0.555 173.842 174.600 -0.339 0.000 1.087 48 S CA -0.623 57.320 58.200 -0.428 0.000 1.012 48 S CB 1.830 64.515 63.200 -0.859 0.000 1.044 48 S HN 0.450 nan 8.310 nan 0.000 0.485 49 L N 2.232 123.258 121.223 -0.329 0.000 2.365 49 L HA 0.711 5.049 4.340 -0.003 0.000 0.267 49 L C 0.116 176.827 176.870 -0.265 0.000 1.033 49 L CA -0.971 53.603 54.840 -0.443 0.000 0.802 49 L CB 0.725 42.366 42.059 -0.697 0.000 1.267 49 L HN 0.353 nan 8.230 nan 0.000 0.457 50 R N 0.462 120.837 120.500 -0.209 0.000 2.651 50 R HA 0.601 4.939 4.340 -0.003 0.000 0.278 50 R C -1.446 174.851 176.300 -0.006 0.000 1.010 50 R CA -0.573 55.410 56.100 -0.195 0.000 0.896 50 R CB 1.779 31.774 30.300 -0.509 0.000 1.211 50 R HN 0.908 nan 8.270 nan 0.000 0.456 51 C N 0.366 119.641 119.300 -0.042 0.000 3.171 51 C HA 0.617 5.076 4.460 -0.003 0.000 0.308 51 C C 1.140 176.060 174.990 -0.116 0.000 1.334 51 C CA -0.697 58.205 59.018 -0.193 0.000 1.473 51 C CB 1.851 29.288 27.740 -0.505 0.000 1.866 51 C HN 1.041 nan 8.230 nan 0.000 0.465 52 H N -1.164 117.837 119.070 -0.114 0.000 2.986 52 H HA 0.267 4.821 4.556 -0.003 0.000 0.267 52 H C -0.513 174.755 175.328 -0.100 0.000 1.072 52 H CA -0.050 55.969 56.048 -0.049 0.000 1.202 52 H CB 0.204 29.965 29.762 -0.001 0.000 1.535 52 H HN 0.649 nan 8.280 nan 0.000 0.522 53 Q N 1.598 121.118 119.800 -0.468 0.000 2.312 53 Q HA 0.242 4.580 4.340 -0.003 0.000 0.263 53 Q C 0.386 176.175 176.000 -0.353 0.000 0.995 53 Q CA -0.608 54.999 55.803 -0.326 0.000 0.853 53 Q CB 2.125 30.622 28.738 -0.401 0.000 1.300 53 Q HN 0.236 nan 8.270 nan 0.000 0.448 54 N N 1.296 119.876 118.700 -0.201 0.000 2.166 54 N HA -0.140 4.598 4.740 -0.003 0.000 0.186 54 N C 1.368 176.724 175.510 -0.258 0.000 1.019 54 N CA 1.389 54.331 53.050 -0.180 0.000 0.856 54 N CB 0.013 38.529 38.487 0.048 0.000 0.993 54 N HN 0.666 nan 8.380 nan 0.000 0.426 55 A N 0.470 123.153 122.820 -0.229 0.000 1.933 55 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 55 A C 2.369 179.712 177.584 -0.402 0.000 1.175 55 A CA 1.862 53.757 52.037 -0.237 0.000 0.628 55 A CB -0.971 17.916 19.000 -0.189 0.000 0.814 55 A HN 0.281 nan 8.150 nan 0.000 0.444 56 T N 0.230 114.436 114.554 -0.580 0.000 2.746 56 T HA -0.009 4.339 4.350 -0.003 0.000 0.267 56 T C 2.249 176.302 174.700 -1.078 0.000 1.039 56 T CA 1.550 63.094 62.100 -0.928 0.000 1.142 56 T CB -0.446 67.750 68.868 -1.119 0.000 0.866 56 T HN 0.602 nan 8.240 nan 0.000 0.444 57 A N 1.797 124.051 122.820 -0.942 0.000 1.902 57 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 57 A C 2.321 179.513 177.584 -0.654 0.000 1.181 57 A CA 1.343 52.765 52.037 -1.024 0.000 0.623 57 A CB -0.420 17.415 19.000 -1.942 0.000 0.818 57 A HN 0.331 nan 8.150 nan 0.000 0.443 58 E N -0.432 119.535 120.200 -0.387 0.000 2.077 58 E HA -0.215 4.134 4.350 -0.003 0.000 0.193 58 E C 2.171 178.732 176.600 -0.065 0.000 0.989 58 E CA 1.356 57.739 56.400 -0.029 0.000 0.800 58 E CB -0.402 29.320 29.700 0.036 0.000 0.746 58 E HN 0.712 nan 8.360 nan 0.000 0.452 59 R N -0.019 120.360 120.500 -0.203 0.000 2.073 59 R HA -0.153 4.185 4.340 -0.003 0.000 0.234 59 R C 2.154 178.414 176.300 -0.066 0.000 1.134 59 R CA 1.589 57.589 56.100 -0.167 0.000 0.952 59 R CB -0.207 29.927 30.300 -0.276 0.000 0.850 59 R HN 0.166 nan 8.270 nan 0.000 0.433 60 W N 1.048 122.208 121.300 -0.234 0.000 2.363 60 W HA -0.055 4.603 4.660 -0.003 0.000 0.296 60 W C 2.317 178.720 176.519 -0.193 0.000 1.212 60 W CA 0.707 57.875 57.345 -0.296 0.000 1.260 60 W CB -0.783 28.539 29.460 -0.231 0.000 1.131 60 W HN 0.251 nan 8.180 nan 0.000 0.530 61 R N 0.548 121.162 120.500 0.189 0.000 2.073 61 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 61 R C 2.330 178.673 176.300 0.071 0.000 1.134 61 R CA 1.340 57.579 56.100 0.231 0.000 0.952 61 R CB -0.198 30.358 30.300 0.426 0.000 0.850 61 R HN -0.081 nan 8.270 nan 0.000 0.433 62 R N -0.374 120.156 120.500 0.050 0.000 2.105 62 R HA -0.080 4.258 4.340 -0.003 0.000 0.239 62 R C 2.214 178.481 176.300 -0.055 0.000 1.135 62 R CA 1.451 57.559 56.100 0.013 0.000 0.967 62 R CB -0.894 29.409 30.300 0.006 0.000 0.861 62 R HN 0.430 nan 8.270 nan 0.000 0.442 63 G N 0.147 108.869 108.800 -0.130 0.000 2.404 63 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.215 63 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.215 63 G C 1.156 175.871 174.900 -0.308 0.000 1.174 63 G CA 0.190 45.149 45.100 -0.235 0.000 0.780 63 G HN 0.168 nan 8.290 nan 0.000 0.537 64 F N 1.267 121.051 119.950 -0.277 0.000 2.293 64 F HA 0.099 4.624 4.527 -0.003 0.000 0.300 64 F C 2.566 178.097 175.800 -0.449 0.000 1.086 64 F CA 0.853 58.555 58.000 -0.497 0.000 1.375 64 F CB -0.111 38.247 39.000 -1.069 0.000 1.045 64 F HN 0.213 nan 8.300 nan 0.000 0.516 65 E N -0.435 119.672 120.200 -0.156 0.000 2.516 65 E HA -0.133 4.215 4.350 -0.003 0.000 0.199 65 E C 1.587 178.210 176.600 0.038 0.000 1.069 65 E CA 0.282 56.683 56.400 0.001 0.000 0.876 65 E CB -0.151 29.601 29.700 0.087 0.000 0.843 65 E HN 0.582 nan 8.360 nan 0.000 0.530 66 Q N -1.008 118.797 119.800 0.009 0.000 2.352 66 Q HA 0.025 4.363 4.340 -0.003 0.000 0.212 66 Q C 1.524 177.573 176.000 0.081 0.000 0.888 66 Q CA 0.506 56.336 55.803 0.045 0.000 0.934 66 Q CB 0.774 29.522 28.738 0.017 0.000 1.093 66 Q HN 0.388 nan 8.270 nan 0.000 0.523 67 C N -3.287 116.040 119.300 0.045 0.000 3.512 67 C HA 0.759 5.217 4.460 -0.003 0.000 0.276 67 C C 0.788 175.638 174.990 -0.234 0.000 1.592 67 C CA -0.335 58.713 59.018 0.049 0.000 1.803 67 C CB -0.123 27.704 27.740 0.145 0.000 2.996 67 C HN 0.281 nan 8.230 nan 0.000 0.590 68 G N 0.131 108.777 108.800 -0.257 0.000 2.619 68 G HA2 0.648 4.606 3.960 -0.003 0.000 0.305 68 G HA3 0.648 4.606 3.960 -0.003 0.000 0.305 68 G C -2.256 172.632 174.900 -0.020 0.000 1.330 68 G CA -0.449 44.461 45.100 -0.317 0.000 0.789 68 G HN 0.310 nan 8.290 nan 0.000 0.487 69 E N -0.935 119.342 120.200 0.128 0.000 2.340 69 E HA 0.437 4.785 4.350 -0.003 0.000 0.273 69 E C -1.352 175.383 176.600 0.225 0.000 0.891 69 E CA -0.907 55.619 56.400 0.210 0.000 0.757 69 E CB 3.067 32.852 29.700 0.142 0.000 1.231 69 E HN 0.360 nan 8.360 nan 0.000 0.439 70 L N 3.252 124.545 121.223 0.116 0.000 2.418 70 L HA 0.101 4.440 4.340 -0.003 0.000 0.274 70 L C 0.098 176.865 176.870 -0.171 0.000 1.135 70 L CA 0.638 55.344 54.840 -0.224 0.000 0.870 70 L CB 0.179 42.098 42.059 -0.234 0.000 1.154 70 L HN 0.730 nan 8.230 nan 0.000 0.462 71 L N 2.981 124.065 121.223 -0.232 0.000 2.168 71 L HA 0.200 4.539 4.340 -0.003 0.000 0.203 71 L C 0.513 177.287 176.870 -0.160 0.000 1.078 71 L CA 0.740 55.492 54.840 -0.148 0.000 0.780 71 L CB -0.058 41.923 42.059 -0.130 0.000 0.939 71 L HN 0.865 nan 8.230 nan 0.000 0.451 72 S N -1.303 114.262 115.700 -0.225 0.000 2.565 72 S HA 0.390 4.859 4.470 -0.003 0.000 0.274 72 S C -1.066 173.398 174.600 -0.226 0.000 1.144 72 S CA -0.896 57.193 58.200 -0.186 0.000 0.849 72 S CB 2.405 65.521 63.200 -0.141 0.000 1.103 72 S HN 0.148 nan 8.310 nan 0.000 0.455 73 E N 1.210 121.305 120.200 -0.176 0.000 2.281 73 E HA 0.500 4.848 4.350 -0.003 0.000 0.266 73 E C -1.322 175.200 176.600 -0.130 0.000 0.893 73 E CA -0.559 55.739 56.400 -0.171 0.000 0.798 73 E CB 0.928 30.518 29.700 -0.184 0.000 1.245 73 E HN 0.668 nan 8.360 nan 0.000 0.410 77 N N 3.893 122.607 118.700 0.025 0.000 2.727 77 N HA -0.221 4.517 4.740 -0.003 0.000 0.249 77 N C 1.072 176.600 175.510 0.030 0.000 1.048 77 N CA 0.818 53.886 53.050 0.031 0.000 0.714 77 N CB -0.465 38.050 38.487 0.046 0.000 0.959 77 N HN 1.254 nan 8.380 nan 0.000 0.544 78 G N -0.501 108.307 108.800 0.013 0.000 2.179 78 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.260 78 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.260 78 G C 0.044 174.947 174.900 0.005 0.000 0.977 78 G CA 0.888 45.992 45.100 0.007 0.000 0.641 78 G HN 0.785 nan 8.290 nan 0.000 0.533 79 R N -0.632 119.875 120.500 0.013 0.000 2.698 79 R HA 0.780 5.118 4.340 -0.003 0.000 0.275 79 R C -3.121 173.164 176.300 -0.025 0.000 1.001 79 R CA -2.166 53.941 56.100 0.012 0.000 0.896 79 R CB 1.024 31.396 30.300 0.120 0.000 1.218 79 R HN 0.104 nan 8.270 nan 0.000 0.462 80 P HA 0.310 nan 4.420 nan 0.000 0.277 80 P C -0.685 176.630 177.300 0.025 0.000 1.240 80 P CA -0.300 62.684 63.100 -0.192 0.000 0.798 80 P CB 1.026 32.405 31.700 -0.535 0.000 0.979 81 I N 1.858 122.439 120.570 0.018 0.000 2.468 81 I HA 0.238 4.406 4.170 -0.003 0.000 0.285 81 I C -0.184 175.939 176.117 0.010 0.000 1.039 81 I CA -0.673 60.687 61.300 0.099 0.000 1.074 81 I CB 1.720 39.752 38.000 0.053 0.000 1.228 81 I HN 0.226 nan 8.210 nan 0.000 0.436 82 C N 6.640 125.985 119.300 0.074 0.000 2.365 82 C HA 0.621 5.079 4.460 -0.003 0.000 0.351 82 C C 0.122 174.982 174.990 -0.217 0.000 1.240 82 C CA -0.521 58.424 59.018 -0.123 0.000 2.062 82 C CB 0.944 28.657 27.740 -0.045 0.000 2.387 82 C HN 0.549 nan 8.230 nan 0.000 0.537 83 L N 3.053 124.040 121.223 -0.394 0.000 2.343 83 L HA 0.539 4.877 4.340 -0.003 0.000 0.278 83 L C -0.940 175.658 176.870 -0.454 0.000 0.996 83 L CA -0.066 54.572 54.840 -0.337 0.000 0.831 83 L CB 0.797 42.689 42.059 -0.278 0.000 1.232 83 L HN 0.543 nan 8.230 nan 0.000 0.413 84 F N 2.374 122.190 119.950 -0.223 0.000 2.469 84 F HA 0.447 4.972 4.527 -0.003 0.000 0.332 84 F C 0.277 175.970 175.800 -0.179 0.000 1.103 84 F CA -0.680 57.200 58.000 -0.199 0.000 0.979 84 F CB 1.852 40.677 39.000 -0.292 0.000 1.137 84 F HN 0.253 nan 8.300 nan 0.000 0.463 85 K N 4.718 125.165 120.400 0.077 0.000 2.263 85 K HA 0.550 4.869 4.320 -0.003 0.000 0.272 85 K C -1.150 175.457 176.600 0.012 0.000 1.033 85 K CA -0.391 55.915 56.287 0.031 0.000 0.884 85 K CB 0.646 33.164 32.500 0.031 0.000 1.107 85 K HN 0.646 nan 8.250 nan 0.000 0.460 86 L N 4.293 125.512 121.223 -0.007 0.000 2.399 86 L HA 0.260 4.598 4.340 -0.003 0.000 0.266 86 L C 1.178 178.059 176.870 0.017 0.000 1.114 86 L CA -0.613 54.201 54.840 -0.044 0.000 0.804 86 L CB 0.908 42.982 42.059 0.026 0.000 1.146 86 L HN 0.829 nan 8.230 nan 0.000 0.451 87 H N -0.523 118.624 119.070 0.128 0.000 2.423 87 H HA 0.040 4.594 4.556 -0.003 0.000 0.297 87 H C -0.150 175.248 175.328 0.116 0.000 1.075 87 H CA 0.691 56.804 56.048 0.108 0.000 1.342 87 H CB 0.315 30.140 29.762 0.104 0.000 1.395 87 H HN 0.554 nan 8.280 nan 0.000 0.530 88 E N 1.102 121.455 120.200 0.254 0.000 2.266 88 E HA 0.230 4.578 4.350 -0.003 0.000 0.268 88 E C -2.498 174.234 176.600 0.220 0.000 0.879 88 E CA -2.266 54.271 56.400 0.228 0.000 0.762 88 E CB 2.615 32.465 29.700 0.250 0.000 1.199 88 E HN 0.074 nan 8.360 nan 0.000 0.422 89 P HA 0.100 nan 4.420 nan 0.000 0.276 89 P C -0.412 176.982 177.300 0.157 0.000 1.252 89 P CA -0.430 62.746 63.100 0.127 0.000 0.802 89 P CB 0.873 32.631 31.700 0.096 0.000 1.035 90 V N 2.007 121.910 119.914 -0.019 0.000 2.368 90 V HA 0.122 4.241 4.120 -0.003 0.000 0.266 90 V C 0.678 176.835 176.094 0.105 0.000 1.045 90 V CA -0.085 62.141 62.300 -0.124 0.000 0.899 90 V CB 0.205 31.688 31.823 -0.566 0.000 1.006 90 V HN 0.539 nan 8.190 nan 0.000 0.470 91 Q N 4.635 124.559 119.800 0.206 0.000 2.295 91 Q HA 0.415 4.754 4.340 -0.003 0.000 0.259 91 Q C -0.935 175.163 176.000 0.163 0.000 0.976 91 Q CA 0.179 56.084 55.803 0.170 0.000 0.923 91 Q CB 1.311 30.147 28.738 0.162 0.000 1.185 91 Q HN 0.570 nan 8.270 nan 0.000 0.410 92 V N 4.773 124.808 119.914 0.202 0.000 2.398 92 V HA 0.694 4.812 4.120 -0.003 0.000 0.282 92 V C 0.316 176.502 176.094 0.154 0.000 1.014 92 V CA 0.189 62.630 62.300 0.237 0.000 0.838 92 V CB -0.001 32.101 31.823 0.465 0.000 1.018 92 V HN 1.089 nan 8.190 nan 0.000 0.432 93 A N 4.348 127.198 122.820 0.051 0.000 5.382 93 A HA -0.326 3.992 4.320 -0.003 0.000 0.307 93 A C 1.277 178.822 177.584 -0.065 0.000 1.937 93 A CA 2.026 54.041 52.037 -0.038 0.000 0.715 93 A CB -1.488 17.428 19.000 -0.139 0.000 1.293 93 A HN 1.868 nan 8.150 nan 0.000 0.374 94 H N -2.329 116.594 119.070 -0.244 0.000 2.548 94 H HA 0.285 4.840 4.556 -0.003 0.000 0.268 94 H C 0.619 175.875 175.328 -0.121 0.000 0.975 94 H CA 0.397 56.320 56.048 -0.207 0.000 1.195 94 H CB -0.023 29.559 29.762 -0.299 0.000 1.397 94 H HN 0.533 nan 8.280 nan 0.000 0.572 95 W N 2.178 123.080 121.300 -0.665 0.000 2.202 95 W HA 0.329 4.988 4.660 -0.003 0.000 0.332 95 W C -0.275 176.011 176.519 -0.390 0.000 1.263 95 W CA -0.580 56.382 57.345 -0.639 0.000 1.223 95 W CB 0.677 29.637 29.460 -0.833 0.000 1.128 95 W HN 0.316 nan 8.180 nan 0.000 0.573 96 Q N 2.477 122.182 119.800 -0.158 0.000 2.454 96 Q HA 0.220 4.558 4.340 -0.003 0.000 0.255 96 Q C -1.149 174.733 176.000 -0.196 0.000 1.034 96 Q CA -0.590 55.160 55.803 -0.089 0.000 0.736 96 Q CB 0.764 29.491 28.738 -0.019 0.000 1.210 96 Q HN 0.165 nan 8.270 nan 0.000 0.500 97 F N 0.741 120.651 119.950 -0.066 0.000 2.438 97 F HA 0.101 4.625 4.527 -0.004 0.000 0.360 97 F C 1.282 177.020 175.800 -0.103 0.000 1.118 97 F CA 0.214 58.139 58.000 -0.125 0.000 1.164 97 F CB 1.224 40.097 39.000 -0.213 0.000 1.131 97 F HN 0.441 nan 8.300 nan 0.000 0.527 98 S N 3.098 118.847 115.700 0.081 0.000 2.524 98 S HA 0.290 4.759 4.470 -0.003 0.000 0.216 98 S C 0.560 175.180 174.600 0.033 0.000 0.987 98 S CA 0.152 58.382 58.200 0.050 0.000 0.909 98 S CB -0.025 63.203 63.200 0.046 0.000 0.781 98 S HN 0.344 nan 8.310 nan 0.000 0.521 99 I N 1.722 122.328 120.570 0.061 0.000 2.406 99 I HA 0.397 4.565 4.170 -0.003 0.000 0.290 99 I C -1.018 175.082 176.117 -0.029 0.000 0.999 99 I CA -0.648 60.660 61.300 0.013 0.000 1.124 99 I CB 2.019 40.041 38.000 0.037 0.000 1.289 99 I HN -0.183 nan 8.210 nan 0.000 0.441 100 V N 5.438 125.263 119.914 -0.149 0.000 2.495 100 V HA 0.313 4.431 4.120 -0.003 0.000 0.298 100 V C -0.143 175.810 176.094 -0.235 0.000 1.031 100 V CA -0.688 61.469 62.300 -0.239 0.000 0.871 100 V CB 1.891 33.404 31.823 -0.517 0.000 0.988 100 V HN 0.731 nan 8.190 nan 0.000 0.432 101 E N 3.809 123.907 120.200 -0.171 0.000 2.174 101 E HA 0.508 4.856 4.350 -0.003 0.000 0.282 101 E C -1.408 175.123 176.600 -0.115 0.000 0.992 101 E CA -0.742 55.563 56.400 -0.158 0.000 0.803 101 E CB 1.542 31.167 29.700 -0.124 0.000 1.090 101 E HN 0.537 nan 8.360 nan 0.000 0.396 102 L N 7.856 129.074 121.223 -0.010 0.000 2.366 102 L HA 0.508 4.846 4.340 -0.003 0.000 0.266 102 L C -2.699 174.293 176.870 0.204 0.000 1.010 102 L CA -2.140 52.759 54.840 0.098 0.000 0.879 102 L CB 1.470 43.683 42.059 0.257 0.000 1.228 102 L HN 0.381 nan 8.230 nan 0.000 0.439 103 P HA 0.151 nan 4.420 nan 0.000 0.294 103 P C -0.486 176.953 177.300 0.233 0.000 1.294 103 P CA -0.558 62.672 63.100 0.218 0.000 0.827 103 P CB 0.905 32.675 31.700 0.116 0.000 0.992 104 W N 3.078 124.399 121.300 0.035 0.000 2.093 104 W HA 0.137 4.796 4.660 -0.003 0.000 0.352 104 W C -1.917 174.620 176.519 0.030 0.000 1.294 104 W CA -1.481 55.878 57.345 0.023 0.000 1.290 104 W CB 0.110 29.579 29.460 0.015 0.000 1.149 104 W HN 0.261 nan 8.180 nan 0.000 0.606 105 P HA -0.015 nan 4.420 nan 0.000 0.262 105 P C 0.110 177.513 177.300 0.172 0.000 1.182 105 P CA 0.696 63.871 63.100 0.126 0.000 0.761 105 P CB 0.425 32.173 31.700 0.079 0.000 0.795 106 G N 1.981 110.886 108.800 0.175 0.000 3.122 106 G HA2 0.188 4.146 3.960 -0.003 0.000 0.180 106 G HA3 0.188 4.146 3.960 -0.003 0.000 0.180 106 G C 0.728 175.704 174.900 0.126 0.000 1.279 106 G CA -0.167 45.025 45.100 0.153 0.000 0.987 106 G HN 0.362 nan 8.290 nan 0.000 0.589 107 E N -0.065 120.198 120.200 0.104 0.000 2.031 107 E HA -0.078 4.270 4.350 -0.003 0.000 0.193 107 E C 1.249 177.880 176.600 0.051 0.000 0.994 107 E CA 0.989 57.430 56.400 0.067 0.000 0.800 107 E CB -0.079 29.653 29.700 0.052 0.000 0.752 107 E HN 0.338 nan 8.360 nan 0.000 0.447 108 K N 0.800 121.232 120.400 0.054 0.000 2.368 108 K HA 0.090 4.408 4.320 -0.003 0.000 0.282 108 K C -0.757 175.826 176.600 -0.029 0.000 1.035 108 K CA -0.208 56.048 56.287 -0.051 0.000 0.973 108 K CB 0.485 32.888 32.500 -0.162 0.000 0.957 108 K HN -0.012 nan 8.250 nan 0.000 0.474 109 R N 4.119 124.567 120.500 -0.086 0.000 2.198 109 R HA 0.149 4.487 4.340 -0.003 0.000 0.339 109 R C -1.079 175.182 176.300 -0.066 0.000 1.020 109 R CA -0.538 55.561 56.100 -0.001 0.000 0.864 109 R CB 0.478 30.767 30.300 -0.018 0.000 1.105 109 R HN 0.471 nan 8.270 nan 0.000 0.463 110 Y N 3.708 124.055 120.300 0.078 0.000 2.383 110 Y HA 0.205 4.753 4.550 -0.004 0.000 0.344 110 Y C -1.360 174.604 175.900 0.106 0.000 0.986 110 Y CA -2.438 55.722 58.100 0.099 0.000 1.175 110 Y CB 1.052 39.589 38.460 0.128 0.000 1.152 110 Y HN 0.498 nan 8.280 nan 0.000 0.511 111 P HA -0.175 nan 4.420 nan 0.000 0.218 111 P C 0.042 177.474 177.300 0.220 0.000 1.149 111 P CA 1.376 64.529 63.100 0.087 0.000 0.817 111 P CB 0.209 31.945 31.700 0.058 0.000 0.785 112 H N 0.963 120.149 119.070 0.194 0.000 2.562 112 H HA 0.190 4.745 4.556 -0.002 0.000 0.314 112 H C -0.404 175.032 175.328 0.180 0.000 1.079 112 H CA -0.313 55.840 56.048 0.176 0.000 1.349 112 H CB 0.697 30.546 29.762 0.145 0.000 1.432 112 H HN 0.058 nan 8.280 nan 0.000 0.479 113 E N 3.889 123.861 120.200 -0.380 0.000 2.081 113 E HA 0.425 4.773 4.350 -0.003 0.000 0.281 113 E C -0.114 176.259 176.600 -0.379 0.000 0.986 113 E CA -0.497 55.764 56.400 -0.231 0.000 0.796 113 E CB 1.525 31.069 29.700 -0.260 0.000 1.085 113 E HN 0.905 nan 8.360 nan 0.000 0.398 114 G N 2.676 111.335 108.800 -0.235 0.000 2.344 114 G HA2 0.018 3.976 3.960 -0.003 0.000 0.282 114 G HA3 0.018 3.976 3.960 -0.003 0.000 0.282 114 G C -1.704 172.890 174.900 -0.510 0.000 1.281 114 G CA -1.195 43.626 45.100 -0.464 0.000 0.877 114 G HN 0.420 nan 8.290 nan 0.000 0.494 115 W N 1.042 122.139 121.300 -0.338 0.000 2.223 115 W HA 0.502 5.161 4.660 -0.003 0.000 0.334 115 W C 1.297 177.418 176.519 -0.662 0.000 1.334 115 W CA 0.679 57.538 57.345 -0.810 0.000 1.246 115 W CB 0.934 29.527 29.460 -1.445 0.000 1.184 115 W HN 0.687 nan 8.180 nan 0.000 0.563 116 E N 1.374 121.359 120.200 -0.357 0.000 2.502 116 E HA -0.032 4.316 4.350 -0.003 0.000 0.206 116 E C -0.458 176.322 176.600 0.300 0.000 0.821 116 E CA 0.604 57.023 56.400 0.030 0.000 1.354 116 E CB 0.440 30.125 29.700 -0.025 0.000 1.336 116 E HN 0.722 nan 8.360 nan 0.000 0.675 117 H N -0.768 118.351 119.070 0.081 0.000 3.014 117 H HA 0.584 5.137 4.556 -0.003 0.000 0.337 117 H C -0.580 174.738 175.328 -0.016 0.000 1.320 117 H CA -0.825 55.309 56.048 0.144 0.000 1.128 117 H CB 0.826 30.596 29.762 0.013 0.000 1.862 117 H HN 0.022 nan 8.280 nan 0.000 0.536 118 I N -1.411 119.163 120.570 0.006 0.000 2.892 118 I HA 0.678 4.846 4.170 -0.003 0.000 0.306 118 I C -1.078 174.880 176.117 -0.265 0.000 1.078 118 I CA -1.032 60.062 61.300 -0.343 0.000 1.032 118 I CB 2.769 40.518 38.000 -0.419 0.000 1.229 118 I HN 0.646 nan 8.210 nan 0.000 0.435 119 E N 4.295 124.235 120.200 -0.433 0.000 2.234 119 E HA 0.540 4.888 4.350 -0.003 0.000 0.266 119 E C -1.297 175.185 176.600 -0.196 0.000 0.877 119 E CA -0.844 55.346 56.400 -0.350 0.000 0.758 119 E CB 2.917 32.315 29.700 -0.504 0.000 1.170 119 E HN 0.391 nan 8.360 nan 0.000 0.415 120 I N 2.490 122.955 120.570 -0.174 0.000 2.460 120 I HA 0.291 4.460 4.170 -0.003 0.000 0.298 120 I C -0.005 176.197 176.117 0.142 0.000 0.989 120 I CA -0.924 60.337 61.300 -0.065 0.000 1.173 120 I CB 1.681 39.621 38.000 -0.100 0.000 1.338 120 I HN 0.270 nan 8.210 nan 0.000 0.456 121 V N 6.913 126.873 119.914 0.076 0.000 2.407 121 V HA 0.354 4.472 4.120 -0.003 0.000 0.278 121 V C 0.205 176.314 176.094 0.024 0.000 1.037 121 V CA -0.537 61.757 62.300 -0.010 0.000 0.900 121 V CB 1.592 33.366 31.823 -0.082 0.000 0.983 121 V HN 0.399 nan 8.190 nan 0.000 0.459 122 L N 7.325 128.545 121.223 -0.005 0.000 2.335 122 L HA 0.404 4.742 4.340 -0.003 0.000 0.268 122 L C -2.357 174.439 176.870 -0.123 0.000 1.037 122 L CA -1.608 53.222 54.840 -0.017 0.000 0.895 122 L CB 1.408 43.476 42.059 0.015 0.000 1.266 122 L HN 0.446 nan 8.230 nan 0.000 0.439 123 P HA 0.268 nan 4.420 nan 0.000 0.266 123 P C 0.391 177.594 177.300 -0.162 0.000 1.193 123 P CA 0.245 63.242 63.100 -0.171 0.000 0.770 123 P CB 0.991 32.633 31.700 -0.097 0.000 0.836 124 G N 1.429 110.104 108.800 -0.208 0.000 2.302 124 G HA2 0.079 4.037 3.960 -0.003 0.000 0.264 124 G HA3 0.079 4.037 3.960 -0.003 0.000 0.264 124 G C -1.652 173.138 174.900 -0.183 0.000 1.335 124 G CA -0.665 44.344 45.100 -0.152 0.000 0.982 124 G HN 0.574 nan 8.290 nan 0.000 0.473 125 D N 0.756 121.085 120.400 -0.118 0.000 2.325 125 D HA 0.571 5.209 4.640 -0.003 0.000 0.251 125 D C -0.957 175.283 176.300 -0.101 0.000 1.196 125 D CA -1.863 52.084 54.000 -0.089 0.000 0.866 125 D CB 1.707 42.483 40.800 -0.041 0.000 1.101 125 D HN -0.001 nan 8.370 nan 0.000 0.476 126 P HA -0.151 nan 4.420 nan 0.000 0.217 126 P C 0.850 178.143 177.300 -0.010 0.000 1.148 126 P CA 0.864 63.923 63.100 -0.069 0.000 0.828 126 P CB 0.262 31.986 31.700 0.039 0.000 0.783 127 E N -1.058 119.144 120.200 0.003 0.000 2.265 127 E HA -0.109 4.239 4.350 -0.003 0.000 0.196 127 E C 1.461 178.059 176.600 -0.003 0.000 0.996 127 E CA 1.670 58.076 56.400 0.011 0.000 0.832 127 E CB -0.955 28.753 29.700 0.014 0.000 0.756 127 E HN 0.418 nan 8.360 nan 0.000 0.491 128 T N -1.755 112.786 114.554 -0.021 0.000 3.129 128 T HA 0.164 4.512 4.350 -0.003 0.000 0.267 128 T C 1.499 176.176 174.700 -0.039 0.000 1.018 128 T CA -0.401 61.682 62.100 -0.028 0.000 0.903 128 T CB 0.109 68.957 68.868 -0.034 0.000 1.067 128 T HN -0.038 nan 8.240 nan 0.000 0.549 129 L N 2.304 123.505 121.223 -0.038 0.000 1.990 129 L HA -0.137 4.201 4.340 -0.003 0.000 0.213 129 L C 1.820 178.673 176.870 -0.029 0.000 1.072 129 L CA 2.062 56.879 54.840 -0.038 0.000 0.755 129 L CB -1.284 40.765 42.059 -0.017 0.000 0.889 129 L HN 0.251 nan 8.230 nan 0.000 0.432 130 N N 0.632 119.329 118.700 -0.006 0.000 2.061 130 N HA -0.174 4.564 4.740 -0.003 0.000 0.193 130 N C 1.858 177.346 175.510 -0.038 0.000 1.030 130 N CA 1.855 54.902 53.050 -0.006 0.000 0.856 130 N CB -0.424 38.069 38.487 0.011 0.000 1.023 130 N HN 0.506 nan 8.380 nan 0.000 0.424 131 A N 1.490 124.287 122.820 -0.037 0.000 1.902 131 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 131 A C 2.276 179.816 177.584 -0.073 0.000 1.181 131 A CA 1.186 53.195 52.037 -0.046 0.000 0.623 131 A CB -0.396 18.584 19.000 -0.034 0.000 0.818 131 A HN 0.249 nan 8.150 nan 0.000 0.443 132 R N -0.641 119.808 120.500 -0.086 0.000 2.092 132 R HA -0.011 4.328 4.340 -0.003 0.000 0.231 132 R C 2.449 178.636 176.300 -0.189 0.000 1.119 132 R CA 1.055 57.087 56.100 -0.113 0.000 0.970 132 R CB -0.386 29.854 30.300 -0.100 0.000 0.864 132 R HN 0.515 nan 8.270 nan 0.000 0.440 133 A N 1.242 123.917 122.820 -0.241 0.000 1.898 133 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 133 A C 2.142 179.506 177.584 -0.365 0.000 1.181 133 A CA 0.984 52.729 52.037 -0.487 0.000 0.620 133 A CB -0.480 18.248 19.000 -0.453 0.000 0.819 133 A HN 0.161 nan 8.150 nan 0.000 0.442 134 L N -0.652 120.459 121.223 -0.186 0.000 2.131 134 L HA -0.203 4.136 4.340 -0.003 0.000 0.210 134 L C 2.952 179.760 176.870 -0.102 0.000 1.092 134 L CA 0.959 55.733 54.840 -0.110 0.000 0.759 134 L CB -0.453 41.571 42.059 -0.059 0.000 0.903 134 L HN 0.445 nan 8.230 nan 0.000 0.435 135 A N -0.277 122.476 122.820 -0.112 0.000 2.067 135 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 135 A C 2.149 179.679 177.584 -0.090 0.000 1.158 135 A CA 0.983 52.969 52.037 -0.085 0.000 0.661 135 A CB -0.452 18.502 19.000 -0.077 0.000 0.801 135 A HN 0.407 nan 8.150 nan 0.000 0.452 136 L N -0.547 120.592 121.223 -0.139 0.000 2.492 136 L HA 0.128 4.466 4.340 -0.003 0.000 0.223 136 L C 0.079 176.911 176.870 -0.063 0.000 1.132 136 L CA -0.006 54.764 54.840 -0.117 0.000 0.850 136 L CB -0.294 41.644 42.059 -0.201 0.000 0.966 136 L HN 0.274 nan 8.230 nan 0.000 0.454 137 L N -0.055 121.131 121.223 -0.061 0.000 2.307 137 L HA 0.271 4.609 4.340 -0.003 0.000 0.282 137 L C 0.746 177.610 176.870 -0.010 0.000 1.051 137 L CA -0.479 54.353 54.840 -0.013 0.000 0.804 137 L CB 1.416 43.475 42.059 -0.001 0.000 1.197 137 L HN 0.065 nan 8.230 nan 0.000 0.431 138 S N 0.234 115.936 115.700 0.002 0.000 2.593 138 S HA 0.074 4.542 4.470 -0.003 0.000 0.269 138 S C 0.598 175.199 174.600 0.001 0.000 1.334 138 S CA -0.719 57.481 58.200 -0.000 0.000 1.015 138 S CB 1.118 64.320 63.200 0.003 0.000 0.912 138 S HN 0.610 nan 8.310 nan 0.000 0.541 139 D N 1.011 121.410 120.400 -0.001 0.000 2.117 139 D HA -0.155 4.484 4.640 -0.003 0.000 0.197 139 D C 1.733 178.036 176.300 0.004 0.000 0.987 139 D CA 1.668 55.668 54.000 0.000 0.000 0.829 139 D CB -0.330 40.469 40.800 -0.002 0.000 0.961 139 D HN 0.907 nan 8.370 nan 0.000 0.460 140 E N 0.804 121.007 120.200 0.004 0.000 2.051 140 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 140 E C 2.194 178.801 176.600 0.011 0.000 0.991 140 E CA 1.420 57.824 56.400 0.007 0.000 0.799 140 E CB -0.271 29.432 29.700 0.005 0.000 0.748 140 E HN 0.214 nan 8.360 nan 0.000 0.449 141 G N 1.390 110.198 108.800 0.013 0.000 2.459 141 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 141 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 141 G C 1.616 176.530 174.900 0.022 0.000 1.183 141 G CA 0.898 46.010 45.100 0.020 0.000 0.776 141 G HN 0.244 nan 8.290 nan 0.000 0.552 142 L N 1.498 122.732 121.223 0.019 0.000 2.127 142 L HA -0.102 4.236 4.340 -0.003 0.000 0.211 142 L C 3.058 179.938 176.870 0.017 0.000 1.089 142 L CA 1.534 56.386 54.840 0.020 0.000 0.757 142 L CB -0.281 41.786 42.059 0.013 0.000 0.899 142 L HN 0.436 nan 8.230 nan 0.000 0.434 143 S N -1.167 114.541 115.700 0.014 0.000 2.558 143 S HA 0.137 4.605 4.470 -0.003 0.000 0.217 143 S C 0.790 175.398 174.600 0.014 0.000 0.975 143 S CA -0.328 57.880 58.200 0.012 0.000 0.912 143 S CB -0.399 62.806 63.200 0.009 0.000 0.776 143 S HN 0.185 nan 8.310 nan 0.000 0.526 144 L N 3.405 124.637 121.223 0.016 0.000 2.456 144 L HA 0.276 4.614 4.340 -0.003 0.000 0.272 144 L C -1.897 174.984 176.870 0.019 0.000 1.189 144 L CA -1.733 53.118 54.840 0.017 0.000 0.846 144 L CB 0.016 42.087 42.059 0.019 0.000 1.111 144 L HN 0.122 nan 8.230 nan 0.000 0.475 145 P HA 0.095 nan 4.420 nan 0.000 0.274 145 P C 0.620 177.933 177.300 0.022 0.000 1.231 145 P CA 0.359 63.470 63.100 0.018 0.000 0.790 145 P CB 1.323 33.033 31.700 0.016 0.000 0.951 146 G N 1.522 110.336 108.800 0.022 0.000 2.284 146 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.247 146 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.247 146 G C 0.188 175.107 174.900 0.031 0.000 1.012 146 G CA -0.214 44.902 45.100 0.027 0.000 0.618 146 G HN 0.502 nan 8.290 nan 0.000 0.521 147 I N 2.353 122.941 120.570 0.031 0.000 2.365 147 I HA 0.575 4.743 4.170 -0.003 0.000 0.291 147 I C 0.760 176.897 176.117 0.034 0.000 1.004 147 I CA -0.136 61.186 61.300 0.036 0.000 1.311 147 I CB 1.034 39.056 38.000 0.036 0.000 1.401 147 I HN 0.527 nan 8.210 nan 0.000 0.491 148 S N 5.687 121.410 115.700 0.039 0.000 2.595 148 S HA 0.859 5.327 4.470 -0.003 0.000 0.281 148 S C -0.896 173.729 174.600 0.042 0.000 1.117 148 S CA -0.719 57.502 58.200 0.035 0.000 0.873 148 S CB 2.381 65.599 63.200 0.030 0.000 1.108 148 S HN 0.225 nan 8.310 nan 0.000 0.477 149 V N 1.635 121.573 119.914 0.039 0.000 2.789 149 V HA 0.812 4.930 4.120 -0.003 0.000 0.311 149 V C -0.596 175.521 176.094 0.038 0.000 1.073 149 V CA -0.779 61.549 62.300 0.046 0.000 0.921 149 V CB 1.782 33.632 31.823 0.046 0.000 1.009 149 V HN 1.191 nan 8.190 nan 0.000 0.426 150 K N 0.803 121.228 120.400 0.041 0.000 2.555 150 K HA 0.837 5.155 4.320 -0.003 0.000 0.279 150 K C -0.906 175.717 176.600 0.039 0.000 0.986 150 K CA -0.789 55.518 56.287 0.034 0.000 0.880 150 K CB 2.304 34.820 32.500 0.026 0.000 1.474 150 K HN 0.660 nan 8.250 nan 0.000 0.433 151 T N -1.678 112.897 114.554 0.034 0.000 2.949 151 T HA 0.526 4.874 4.350 -0.003 0.000 0.287 151 T C 0.309 175.029 174.700 0.034 0.000 1.034 151 T CA -0.704 61.419 62.100 0.039 0.000 1.018 151 T CB 1.320 70.210 68.868 0.038 0.000 1.135 151 T HN 0.738 nan 8.240 nan 0.000 0.532 161 L N 0.572 121.693 121.223 -0.170 0.000 2.362 161 L HA 0.675 5.013 4.340 -0.003 0.000 0.271 161 L C -2.180 174.706 176.870 0.028 0.000 1.002 161 L CA -2.302 52.423 54.840 -0.191 0.000 0.818 161 L CB 2.470 44.113 42.059 -0.693 0.000 1.298 161 L HN 0.564 nan 8.230 nan 0.000 0.420 162 P HA 0.063 nan 4.420 nan 0.000 0.267 162 P C -0.760 176.758 177.300 0.363 0.000 1.209 162 P CA 0.083 63.313 63.100 0.217 0.000 0.763 162 P CB 0.371 32.191 31.700 0.201 0.000 0.816 163 N N 3.357 122.222 118.700 0.275 0.000 2.735 163 N HA 0.194 4.932 4.740 -0.003 0.000 0.312 163 N C -2.424 173.229 175.510 0.238 0.000 1.843 163 N CA -2.179 51.078 53.050 0.344 0.000 0.945 163 N CB 0.060 38.751 38.487 0.338 0.000 1.299 163 N HN 0.192 nan 8.380 nan 0.000 0.489 164 P HA 0.082 nan 4.420 nan 0.000 0.264 164 P C -0.852 176.538 177.300 0.150 0.000 1.193 164 P CA 0.254 63.432 63.100 0.130 0.000 0.763 164 P CB 0.862 32.618 31.700 0.094 0.000 0.810 165 T N 4.562 119.188 114.554 0.119 0.000 2.840 165 T HA 0.285 4.633 4.350 -0.003 0.000 0.287 165 T C -0.345 174.413 174.700 0.096 0.000 0.991 165 T CA -0.597 61.571 62.100 0.113 0.000 0.964 165 T CB 0.885 69.776 68.868 0.039 0.000 0.954 165 T HN 0.281 nan 8.240 nan 0.000 0.438 166 L N 3.765 125.078 121.223 0.150 0.000 2.275 166 L HA 0.804 5.142 4.340 -0.003 0.000 0.288 166 L C -0.420 176.560 176.870 0.183 0.000 1.046 166 L CA -0.471 54.464 54.840 0.157 0.000 0.805 166 L CB 0.445 42.608 42.059 0.172 0.000 1.193 166 L HN 0.809 nan 8.230 nan 0.000 0.426 167 A N 5.401 128.282 122.820 0.102 0.000 2.343 167 A HA 0.626 4.944 4.320 -0.003 0.000 0.316 167 A C -1.191 176.443 177.584 0.082 0.000 1.104 167 A CA -0.498 51.571 52.037 0.053 0.000 0.768 167 A CB 1.769 20.751 19.000 -0.030 0.000 1.213 167 A HN 0.562 nan 8.150 nan 0.000 0.456 168 V N 2.275 122.249 119.914 0.100 0.000 2.555 168 V HA 0.878 4.996 4.120 -0.003 0.000 0.302 168 V C -0.147 175.989 176.094 0.070 0.000 1.038 168 V CA 0.427 62.789 62.300 0.103 0.000 0.887 168 V CB 1.836 33.756 31.823 0.162 0.000 0.991 168 V HN 1.236 nan 8.190 nan 0.000 0.434 169 T N 2.866 117.458 114.554 0.064 0.000 2.816 169 T HA 0.413 4.761 4.350 -0.003 0.000 0.299 169 T C -0.404 174.333 174.700 0.062 0.000 1.230 169 T CA 0.172 62.311 62.100 0.065 0.000 1.007 169 T CB 1.914 70.822 68.868 0.067 0.000 1.289 169 T HN 0.881 nan 8.240 nan 0.000 0.508 170 D N -0.363 120.078 120.400 0.068 0.000 2.433 170 D HA 0.310 4.948 4.640 -0.003 0.000 0.211 170 D C 1.264 177.601 176.300 0.060 0.000 1.114 170 D CA 0.804 54.840 54.000 0.060 0.000 0.837 170 D CB 0.296 41.132 40.800 0.061 0.000 0.984 170 D HN 1.049 nan 8.370 nan 0.000 0.505 171 G N 1.636 110.478 108.800 0.069 0.000 2.481 171 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.200 171 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.200 171 G C 1.051 176.007 174.900 0.093 0.000 1.012 171 G CA 0.289 45.427 45.100 0.064 0.000 0.676 171 G HN 0.464 nan 8.290 nan 0.000 0.488 172 K N -0.711 119.762 120.400 0.122 0.000 2.550 172 K HA 0.274 4.592 4.320 -0.003 0.000 0.205 172 K C 0.094 176.827 176.600 0.222 0.000 1.429 172 K CA 0.502 56.895 56.287 0.176 0.000 0.997 172 K CB 0.867 33.455 32.500 0.147 0.000 1.328 172 K HN 0.192 nan 8.250 nan 0.000 0.546 173 T N 2.190 116.857 114.554 0.188 0.000 2.794 173 T HA 0.401 4.749 4.350 -0.003 0.000 0.280 173 T C -0.844 173.956 174.700 0.166 0.000 0.987 173 T CA -0.191 62.042 62.100 0.222 0.000 0.993 173 T CB 1.895 70.857 68.868 0.156 0.000 0.939 173 T HN 0.024 nan 8.240 nan 0.000 0.449 174 T N 3.253 117.925 114.554 0.197 0.000 2.900 174 T HA 0.647 4.995 4.350 -0.003 0.000 0.295 174 T C -0.587 174.152 174.700 0.065 0.000 1.044 174 T CA -0.546 61.619 62.100 0.108 0.000 0.995 174 T CB 1.061 69.966 68.868 0.061 0.000 1.072 174 T HN 0.423 nan 8.240 nan 0.000 0.473 175 I N 2.634 123.187 120.570 -0.029 0.000 2.447 175 I HA 0.439 4.607 4.170 -0.003 0.000 0.287 175 I C -0.208 175.733 176.117 -0.293 0.000 1.023 175 I CA -0.797 60.403 61.300 -0.167 0.000 1.083 175 I CB 1.717 39.622 38.000 -0.159 0.000 1.245 175 I HN 0.307 nan 8.210 nan 0.000 0.434 176 K N 5.636 125.797 120.400 -0.399 0.000 2.281 176 K HA 0.727 5.045 4.320 -0.003 0.000 0.242 176 K C -1.459 174.817 176.600 -0.539 0.000 0.971 176 K CA -0.696 55.385 56.287 -0.344 0.000 0.834 176 K CB 2.362 34.714 32.500 -0.247 0.000 1.181 176 K HN 0.239 nan 8.250 nan 0.000 0.435 177 F N 0.685 120.656 119.950 0.034 0.000 2.556 177 F HA 0.389 4.914 4.527 -0.004 0.000 0.314 177 F C 0.148 176.054 175.800 0.176 0.000 1.106 177 F CA -0.658 57.401 58.000 0.099 0.000 0.911 177 F CB 1.747 40.781 39.000 0.056 0.000 1.190 177 F HN 0.676 nan 8.300 nan 0.000 0.448 178 H N -0.120 119.041 119.070 0.151 0.000 2.990 178 H HA 0.445 4.999 4.556 -0.004 0.000 0.336 178 H C -2.835 172.481 175.328 -0.021 0.000 1.306 178 H CA -2.386 53.709 56.048 0.080 0.000 1.118 178 H CB 2.021 31.848 29.762 0.109 0.000 1.856 178 H HN 0.167 nan 8.280 nan 0.000 0.538 179 P HA 0.013 nan 4.420 nan 0.000 0.225 179 P C -0.918 175.807 177.300 -0.959 0.000 1.156 179 P CA 0.930 63.621 63.100 -0.683 0.000 0.787 179 P CB 0.154 31.320 31.700 -0.891 0.000 0.802 180 W N -0.713 120.372 121.300 -0.357 0.000 2.882 180 W HA 0.488 5.147 4.660 -0.001 0.000 0.345 180 W C 0.293 176.585 176.519 -0.377 0.000 1.125 180 W CA -0.748 56.434 57.345 -0.271 0.000 1.167 180 W CB 0.579 29.974 29.460 -0.109 0.000 1.431 180 W HN -0.378 nan 8.180 nan 0.000 0.543 181 S N 0.662 116.436 115.700 0.122 0.000 2.652 181 S HA 0.322 4.790 4.470 -0.003 0.000 0.270 181 S C 0.791 175.489 174.600 0.163 0.000 1.243 181 S CA -0.589 57.674 58.200 0.106 0.000 0.999 181 S CB 0.838 64.092 63.200 0.091 0.000 0.973 181 S HN 0.410 nan 8.310 nan 0.000 0.544 182 I N 1.292 121.960 120.570 0.162 0.000 2.226 182 I HA -0.117 4.052 4.170 -0.003 0.000 0.245 182 I C 2.370 178.511 176.117 0.039 0.000 1.100 182 I CA 1.507 62.863 61.300 0.094 0.000 1.374 182 I CB -1.843 36.168 38.000 0.018 0.000 1.057 182 I HN 0.743 nan 8.210 nan 0.000 0.413 183 E N 0.777 121.001 120.200 0.039 0.000 2.153 183 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 183 E C 2.082 178.687 176.600 0.009 0.000 0.988 183 E CA 1.085 57.495 56.400 0.017 0.000 0.811 183 E CB -0.158 29.556 29.700 0.025 0.000 0.746 183 E HN 0.530 nan 8.360 nan 0.000 0.466 184 E N 0.194 120.416 120.200 0.036 0.000 2.072 184 E HA -0.100 4.248 4.350 -0.003 0.000 0.190 184 E C 2.039 178.587 176.600 -0.087 0.000 0.982 184 E CA 0.714 57.120 56.400 0.010 0.000 0.803 184 E CB -0.055 29.722 29.700 0.127 0.000 0.755 184 E HN 0.264 nan 8.360 nan 0.000 0.453 185 I N 0.653 121.191 120.570 -0.053 0.000 2.226 185 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 185 I C 2.297 178.355 176.117 -0.099 0.000 1.100 185 I CA 0.739 61.973 61.300 -0.110 0.000 1.374 185 I CB -0.192 37.801 38.000 -0.012 0.000 1.057 185 I HN 0.002 nan 8.210 nan 0.000 0.413 186 V N 1.102 120.979 119.914 -0.063 0.000 2.343 186 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 186 V C 2.722 178.774 176.094 -0.070 0.000 1.051 186 V CA 2.066 64.328 62.300 -0.064 0.000 1.036 186 V CB -0.957 30.835 31.823 -0.051 0.000 0.654 186 V HN 0.506 nan 8.190 nan 0.000 0.451 187 A N 0.687 123.466 122.820 -0.069 0.000 1.902 187 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 187 A C 2.522 180.049 177.584 -0.095 0.000 1.181 187 A CA 2.122 54.117 52.037 -0.069 0.000 0.623 187 A CB -0.816 18.151 19.000 -0.056 0.000 0.818 187 A HN 0.706 nan 8.150 nan 0.000 0.443 188 S N 0.663 116.278 115.700 -0.142 0.000 2.440 188 S HA -0.153 4.315 4.470 -0.003 0.000 0.238 188 S C 0.648 175.174 174.600 -0.125 0.000 1.010 188 S CA 1.068 59.164 58.200 -0.173 0.000 0.972 188 S CB -0.460 62.574 63.200 -0.278 0.000 0.774 188 S HN 0.765 nan 8.310 nan 0.000 0.501 189 E N 0.730 120.869 120.200 -0.101 0.000 2.795 189 E HA 0.467 4.815 4.350 -0.003 0.000 0.226 189 E C -0.809 175.753 176.600 -0.063 0.000 1.088 189 E CA -0.656 55.697 56.400 -0.078 0.000 0.812 189 E CB 0.524 30.178 29.700 -0.076 0.000 1.328 189 E HN 0.451 nan 8.360 nan 0.000 0.410 190 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 190 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 190 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 190 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 190 Q HN 0.000 nan 8.270 nan 0.000 0.481