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 3juy_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS HFTVHWVRQA PGQRFEWMGW DATA SEQUENCE INPYNGNKEF SAKFQDRVTF TADTSANTAY MELRSLRSAD TAVYYcARVG DATA SEQUENCE EWGWDDSPYD NYYMDVWGKG TTVIVSXXXX XXXXXXXXXX XXEIVLTQAP DATA SEQUENCE GTLSLSPGER ATFScRSSHS IRSRRVAWYQ HKPGQAPRLV IHGVSNRASG DATA SEQUENCE ISDRFSGSGS GTDFTLTITR VEPEDFALYY cQVYGASSYT FGQGTKLER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.023 176.000 0.039 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 V N 1.553 121.478 119.914 0.018 0.000 2.617 2 V HA 0.242 4.362 4.120 0.000 0.000 0.304 2 V C 0.184 176.296 176.094 0.031 0.000 1.040 2 V CA 0.956 63.269 62.300 0.022 0.000 1.149 2 V CB 0.226 31.956 31.823 -0.155 0.000 0.914 2 V HN 0.725 nan 8.190 nan 0.000 0.487 3 Q N 4.498 124.350 119.800 0.087 0.000 2.320 3 Q HA 0.607 4.947 4.340 0.000 0.000 0.272 3 Q C -2.024 174.025 176.000 0.082 0.000 1.023 3 Q CA -0.698 55.142 55.803 0.062 0.000 0.855 3 Q CB 1.943 30.711 28.738 0.049 0.000 1.367 3 Q HN 0.706 nan 8.270 nan 0.000 0.406 4 L N 3.720 124.975 121.223 0.053 0.000 2.342 4 L HA 0.592 4.932 4.340 0.000 0.000 0.276 4 L C -1.087 175.803 176.870 0.033 0.000 0.997 4 L CA -0.924 53.939 54.840 0.040 0.000 0.838 4 L CB 1.983 44.040 42.059 -0.004 0.000 1.224 4 L HN 0.436 nan 8.230 nan 0.000 0.416 5 V N 3.844 123.772 119.914 0.023 0.000 2.347 5 V HA 0.344 4.464 4.120 0.000 0.000 0.280 5 V C 0.053 176.161 176.094 0.025 0.000 1.021 5 V CA -0.548 61.768 62.300 0.026 0.000 0.847 5 V CB 1.467 33.300 31.823 0.017 0.000 0.990 5 V HN 0.731 nan 8.190 nan 0.000 0.444 6 Q N 2.095 121.921 119.800 0.044 0.000 2.180 6 Q HA 0.533 4.873 4.340 0.000 0.000 0.241 6 Q C 0.399 176.434 176.000 0.059 0.000 0.970 6 Q CA -0.613 55.228 55.803 0.063 0.000 0.919 6 Q CB 1.674 30.464 28.738 0.087 0.000 1.222 6 Q HN 0.846 nan 8.270 nan 0.000 0.482 7 S N -0.455 115.289 115.700 0.073 0.000 2.633 7 S HA 0.457 4.927 4.470 0.000 0.000 0.257 7 S C 0.402 175.032 174.600 0.050 0.000 1.265 7 S CA -0.596 57.639 58.200 0.059 0.000 0.980 7 S CB 0.273 63.513 63.200 0.067 0.000 1.017 7 S HN 0.693 nan 8.310 nan 0.000 0.577 8 G N -0.794 108.028 108.800 0.038 0.000 2.476 8 G HA2 0.570 4.530 3.960 0.000 0.000 0.286 8 G HA3 0.570 4.530 3.960 0.000 0.000 0.286 8 G C 0.041 174.957 174.900 0.027 0.000 1.177 8 G CA -0.601 44.518 45.100 0.031 0.000 0.870 8 G HN 1.078 nan 8.290 nan 0.000 0.528 9 A N 0.478 123.313 122.820 0.026 0.000 2.507 9 A HA 0.487 4.807 4.320 0.000 0.000 0.235 9 A C 0.370 177.964 177.584 0.016 0.000 1.070 9 A CA 0.296 52.348 52.037 0.025 0.000 0.768 9 A CB 0.175 19.191 19.000 0.025 0.000 1.011 9 A HN 0.672 nan 8.150 nan 0.000 0.502 10 E N 0.006 120.214 120.200 0.013 0.000 2.383 10 E HA 0.494 4.844 4.350 0.000 0.000 0.275 10 E C -1.626 174.979 176.600 0.007 0.000 0.918 10 E CA -0.910 55.493 56.400 0.004 0.000 0.764 10 E CB 2.135 31.828 29.700 -0.011 0.000 1.252 10 E HN 0.347 nan 8.360 nan 0.000 0.449 11 V N 2.433 122.349 119.914 0.004 0.000 2.427 11 V HA 0.397 4.517 4.120 0.000 0.000 0.286 11 V C -0.202 175.890 176.094 -0.002 0.000 1.034 11 V CA -0.634 61.669 62.300 0.005 0.000 0.893 11 V CB 1.161 32.987 31.823 0.006 0.000 0.982 11 V HN 0.481 nan 8.190 nan 0.000 0.452 12 K N 3.650 124.049 120.400 -0.001 0.000 2.422 12 K HA 0.536 4.856 4.320 0.000 0.000 0.251 12 K C -0.751 175.847 176.600 -0.003 0.000 0.933 12 K CA -0.828 55.454 56.287 -0.008 0.000 0.798 12 K CB 2.858 35.348 32.500 -0.017 0.000 1.238 12 K HN 0.578 nan 8.250 nan 0.000 0.428 13 K N 1.915 122.310 120.400 -0.007 0.000 2.168 13 K HA 0.303 4.623 4.320 0.000 0.000 0.258 13 K C -2.294 174.302 176.600 -0.006 0.000 1.010 13 K CA -1.652 54.631 56.287 -0.005 0.000 0.929 13 K CB -0.049 32.446 32.500 -0.008 0.000 0.998 13 K HN 0.200 nan 8.250 nan 0.000 0.479 14 P HA -0.042 nan 4.420 nan 0.000 0.269 14 P C 0.659 177.953 177.300 -0.011 0.000 1.215 14 P CA 0.669 63.767 63.100 -0.004 0.000 0.780 14 P CB 0.568 32.268 31.700 -0.001 0.000 0.898 15 G N 0.436 109.228 108.800 -0.014 0.000 2.336 15 G HA2 -0.238 3.722 3.960 0.000 0.000 0.233 15 G HA3 -0.238 3.722 3.960 0.000 0.000 0.233 15 G C 0.603 175.486 174.900 -0.028 0.000 1.053 15 G CA 0.167 45.255 45.100 -0.021 0.000 0.625 15 G HN 0.851 nan 8.290 nan 0.000 0.511 16 A N 0.238 123.041 122.820 -0.028 0.000 2.387 16 A HA 0.713 5.033 4.320 0.000 0.000 0.251 16 A C 0.969 178.523 177.584 -0.050 0.000 1.113 16 A CA 1.371 53.385 52.037 -0.038 0.000 0.794 16 A CB 0.243 19.222 19.000 -0.035 0.000 1.069 16 A HN 2.094 nan 8.150 nan 0.000 0.506 17 S N -1.719 113.943 115.700 -0.064 0.000 2.638 17 S HA 0.713 5.183 4.470 0.000 0.000 0.302 17 S C -0.754 173.786 174.600 -0.099 0.000 1.096 17 S CA -0.339 57.809 58.200 -0.087 0.000 0.953 17 S CB 1.404 64.547 63.200 -0.095 0.000 1.107 17 S HN 1.898 nan 8.310 nan 0.000 0.503 18 V N 0.662 120.493 119.914 -0.137 0.000 2.686 18 V HA 0.731 4.851 4.120 0.000 0.000 0.306 18 V C -1.395 174.589 176.094 -0.184 0.000 1.065 18 V CA -0.675 61.533 62.300 -0.153 0.000 0.894 18 V CB 1.821 33.531 31.823 -0.188 0.000 1.004 18 V HN 1.102 nan 8.190 nan 0.000 0.424 19 K N 5.399 125.719 120.400 -0.134 0.000 2.394 19 K HA 0.742 5.062 4.320 0.000 0.000 0.260 19 K C -1.723 174.841 176.600 -0.060 0.000 0.967 19 K CA -0.525 55.694 56.287 -0.114 0.000 0.855 19 K CB 1.875 34.334 32.500 -0.068 0.000 1.101 19 K HN 0.584 nan 8.250 nan 0.000 0.433 20 V N 3.720 123.575 119.914 -0.099 0.000 2.398 20 V HA 0.327 4.447 4.120 0.000 0.000 0.286 20 V C -0.018 176.158 176.094 0.136 0.000 1.026 20 V CA -0.647 61.659 62.300 0.009 0.000 0.868 20 V CB 1.333 33.163 31.823 0.011 0.000 0.982 20 V HN 0.941 nan 8.190 nan 0.000 0.443 21 S N 3.616 119.419 115.700 0.172 0.000 2.690 21 S HA 0.669 5.139 4.470 0.000 0.000 0.291 21 S C -0.517 174.164 174.600 0.135 0.000 1.138 21 S CA -0.666 57.582 58.200 0.080 0.000 1.013 21 S CB 1.789 64.979 63.200 -0.017 0.000 1.053 21 S HN 0.981 nan 8.310 nan 0.000 0.539 22 c N 2.703 121.315 118.600 0.020 0.000 2.892 22 c HA 0.545 5.115 4.570 0.000 0.000 0.360 22 c C -0.833 173.221 174.090 -0.060 0.000 1.054 22 c CA -0.247 56.095 56.329 0.021 0.000 1.326 22 c CB -0.024 42.487 42.510 0.002 0.000 1.806 22 c HN 1.071 nan 8.230 nan 0.000 0.490 23 Q N 4.417 124.178 119.800 -0.065 0.000 2.290 23 Q HA 0.735 5.075 4.340 0.000 0.000 0.259 23 Q C -0.308 175.666 176.000 -0.042 0.000 0.941 23 Q CA -0.170 55.572 55.803 -0.101 0.000 0.912 23 Q CB 1.642 30.322 28.738 -0.097 0.000 1.244 23 Q HN 0.949 nan 8.270 nan 0.000 0.441 24 A N 3.158 125.952 122.820 -0.044 0.000 2.306 24 A HA 0.704 5.024 4.320 0.000 0.000 0.314 24 A C -0.697 176.834 177.584 -0.089 0.000 1.164 24 A CA -0.311 51.741 52.037 0.025 0.000 0.822 24 A CB 1.122 20.211 19.000 0.148 0.000 1.130 24 A HN 0.852 nan 8.150 nan 0.000 0.496 25 S N 0.400 116.085 115.700 -0.025 0.000 2.570 25 S HA 0.765 5.235 4.470 0.000 0.000 0.286 25 S C 0.370 174.995 174.600 0.042 0.000 1.099 25 S CA 0.002 58.172 58.200 -0.051 0.000 0.913 25 S CB 1.475 64.663 63.200 -0.021 0.000 1.085 25 S HN 2.577 nan 8.310 nan 0.000 0.480 26 G N 0.285 109.097 108.800 0.019 0.000 2.144 26 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 26 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 26 G C -0.344 174.682 174.900 0.210 0.000 0.988 26 G CA 0.561 45.723 45.100 0.103 0.000 0.659 26 G HN 2.119 nan 8.290 nan 0.000 0.522 27 Y N -3.172 117.118 120.300 -0.016 0.000 2.852 27 Y HA 0.722 5.272 4.550 -0.000 0.000 0.350 27 Y C -0.410 175.523 175.900 0.055 0.000 1.272 27 Y CA -1.460 56.637 58.100 -0.004 0.000 1.086 27 Y CB 0.487 38.882 38.460 -0.109 0.000 1.408 27 Y HN 0.162 nan 8.280 nan 0.000 0.447 28 R N 1.958 122.548 120.500 0.151 0.000 2.242 28 R HA 0.216 4.556 4.340 0.000 0.000 0.334 28 R C 0.261 176.623 176.300 0.105 0.000 1.071 28 R CA -0.314 55.795 56.100 0.014 0.000 0.922 28 R CB 0.081 30.300 30.300 -0.136 0.000 1.023 28 R HN 0.802 nan 8.270 nan 0.000 0.458 29 F N 3.211 123.026 119.950 -0.224 0.000 2.202 29 F HA -0.203 4.323 4.527 -0.000 0.000 0.301 29 F C 1.894 177.793 175.800 0.165 0.000 1.082 29 F CA 2.081 59.989 58.000 -0.154 0.000 1.313 29 F CB 0.184 39.076 39.000 -0.180 0.000 1.024 29 F HN 0.541 nan 8.300 nan 0.000 0.495 30 S N -2.143 113.622 115.700 0.108 0.000 2.593 30 S HA -0.034 4.436 4.470 0.000 0.000 0.217 30 S C 1.147 175.875 174.600 0.213 0.000 0.966 30 S CA 0.269 58.537 58.200 0.114 0.000 0.914 30 S CB -0.755 62.648 63.200 0.338 0.000 0.776 30 S HN 0.465 nan 8.310 nan 0.000 0.523 31 H N 0.229 119.275 119.070 -0.039 0.000 2.551 31 H HA 0.487 5.043 4.556 -0.000 0.000 0.271 31 H C -1.018 173.933 175.328 -0.628 0.000 0.984 31 H CA -0.966 54.883 56.048 -0.332 0.000 1.164 31 H CB -0.057 29.494 29.762 -0.350 0.000 1.437 31 H HN 0.431 nan 8.280 nan 0.000 0.550 32 F N -0.261 119.645 119.950 -0.072 0.000 2.562 32 F HA 0.258 4.785 4.527 0.000 0.000 0.319 32 F C 0.442 176.046 175.800 -0.327 0.000 1.154 32 F CA -0.950 56.927 58.000 -0.205 0.000 0.931 32 F CB 1.485 40.371 39.000 -0.189 0.000 1.198 32 F HN -0.285 nan 8.300 nan 0.000 0.444 33 T N 2.868 117.249 114.554 -0.288 0.000 2.940 33 T HA 0.288 4.638 4.350 0.000 0.000 0.309 33 T C -0.180 174.246 174.700 -0.456 0.000 1.056 33 T CA -0.052 61.789 62.100 -0.432 0.000 1.137 33 T CB 0.679 69.058 68.868 -0.813 0.000 0.976 33 T HN 0.259 nan 8.240 nan 0.000 0.547 34 V N 5.204 124.902 119.914 -0.360 0.000 2.384 34 V HA 0.248 4.368 4.120 0.000 0.000 0.287 34 V C 0.265 176.116 176.094 -0.406 0.000 1.020 34 V CA -0.871 61.206 62.300 -0.373 0.000 0.850 34 V CB 0.994 32.670 31.823 -0.244 0.000 0.987 34 V HN 0.829 nan 8.190 nan 0.000 0.436 35 H N 2.660 121.494 119.070 -0.395 0.000 2.551 35 H HA 0.262 4.819 4.556 0.000 0.000 0.358 35 H C -1.099 173.955 175.328 -0.456 0.000 1.151 35 H CA -0.018 55.873 56.048 -0.263 0.000 1.374 35 H CB 1.200 30.798 29.762 -0.273 0.000 1.473 35 H HN 0.600 nan 8.280 nan 0.000 0.574 36 W N 1.384 122.626 121.300 -0.097 0.000 2.587 36 W HA 0.472 5.132 4.660 -0.000 0.000 0.324 36 W C -0.815 175.677 176.519 -0.045 0.000 1.040 36 W CA -0.363 56.948 57.345 -0.056 0.000 1.222 36 W CB 1.466 30.943 29.460 0.028 0.000 1.381 36 W HN 0.143 nan 8.180 nan 0.000 0.483 37 V N 3.637 123.709 119.914 0.264 0.000 2.971 37 V HA 0.629 4.749 4.120 0.000 0.000 0.309 37 V C -0.467 175.806 176.094 0.298 0.000 1.130 37 V CA -1.316 61.121 62.300 0.229 0.000 0.964 37 V CB 2.222 34.131 31.823 0.143 0.000 1.029 37 V HN 0.596 nan 8.190 nan 0.000 0.427 38 R N 2.669 123.265 120.500 0.160 0.000 2.836 38 R HA 0.830 5.170 4.340 0.000 0.000 0.269 38 R C -1.335 174.945 176.300 -0.033 0.000 1.010 38 R CA -0.900 55.170 56.100 -0.050 0.000 0.930 38 R CB 2.399 32.371 30.300 -0.547 0.000 1.218 38 R HN 0.641 nan 8.270 nan 0.000 0.473 39 Q N 1.652 121.354 119.800 -0.163 0.000 2.294 39 Q HA 0.483 4.823 4.340 0.000 0.000 0.264 39 Q C -1.552 174.324 176.000 -0.206 0.000 0.992 39 Q CA -0.587 55.055 55.803 -0.268 0.000 0.747 39 Q CB 2.199 30.606 28.738 -0.551 0.000 1.262 39 Q HN 0.830 nan 8.270 nan 0.000 0.452 40 A N 4.911 127.644 122.820 -0.144 0.000 2.388 40 A HA 0.556 4.876 4.320 0.000 0.000 0.257 40 A C -2.300 175.242 177.584 -0.069 0.000 1.095 40 A CA -1.260 50.728 52.037 -0.081 0.000 0.791 40 A CB -0.060 18.925 19.000 -0.025 0.000 1.029 40 A HN 0.589 nan 8.150 nan 0.000 0.489 41 P HA 0.025 nan 4.420 nan 0.000 0.259 41 P C 0.940 178.230 177.300 -0.017 0.000 1.155 41 P CA 2.262 65.347 63.100 -0.025 0.000 0.759 41 P CB 0.137 31.833 31.700 -0.006 0.000 0.753 42 G N 1.915 110.706 108.800 -0.015 0.000 2.390 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.299 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.299 42 G C -0.101 174.804 174.900 0.008 0.000 1.002 42 G CA -0.068 45.035 45.100 0.005 0.000 0.979 42 G HN 0.546 nan 8.290 nan 0.000 0.513 43 Q N -1.406 118.381 119.800 -0.021 0.000 2.528 43 Q HA 0.500 4.840 4.340 0.000 0.000 0.289 43 Q C 0.545 176.520 176.000 -0.042 0.000 1.091 43 Q CA -1.082 54.716 55.803 -0.008 0.000 0.797 43 Q CB 1.435 30.168 28.738 -0.008 0.000 1.466 43 Q HN 0.435 nan 8.270 nan 0.000 0.436 44 R N -0.064 120.445 120.500 0.016 0.000 2.694 44 R HA 0.212 4.552 4.340 0.000 0.000 0.268 44 R C -0.122 176.089 176.300 -0.148 0.000 1.061 44 R CA -0.068 56.042 56.100 0.017 0.000 1.133 44 R CB 0.246 30.639 30.300 0.155 0.000 1.020 44 R HN 0.365 nan 8.270 nan 0.000 0.475 45 F N 1.063 120.787 119.950 -0.377 0.000 2.602 45 F HA -0.071 4.456 4.527 0.000 0.000 0.367 45 F C 1.003 176.630 175.800 -0.287 0.000 1.126 45 F CA 0.995 58.616 58.000 -0.633 0.000 1.321 45 F CB 0.430 38.405 39.000 -1.709 0.000 1.094 45 F HN 0.409 nan 8.300 nan 0.000 0.594 46 E N 3.802 124.073 120.200 0.119 0.000 2.244 46 E HA 0.119 4.469 4.350 0.000 0.000 0.260 46 E C -1.623 175.208 176.600 0.385 0.000 0.884 46 E CA -0.861 55.718 56.400 0.298 0.000 0.777 46 E CB 0.715 30.571 29.700 0.260 0.000 1.197 46 E HN 0.578 nan 8.360 nan 0.000 0.416 47 W N 6.554 128.052 121.300 0.330 0.000 2.253 47 W HA 0.157 4.817 4.660 -0.000 0.000 0.322 47 W C 0.124 176.814 176.519 0.285 0.000 1.342 47 W CA 0.092 57.598 57.345 0.268 0.000 1.218 47 W CB 0.680 30.310 29.460 0.285 0.000 1.205 47 W HN 0.709 nan 8.180 nan 0.000 0.551 48 M N 4.625 123.926 119.600 -0.499 0.000 2.615 48 M HA 0.357 4.837 4.480 0.000 0.000 0.262 48 M C 0.930 176.764 176.300 -0.777 0.000 1.198 48 M CA 0.986 55.967 55.300 -0.531 0.000 1.165 48 M CB 0.207 32.544 32.600 -0.439 0.000 1.310 48 M HN 0.568 nan 8.290 nan 0.000 0.494 49 G N -0.043 107.916 108.800 -1.402 0.000 2.350 49 G HA2 0.212 4.172 3.960 0.000 0.000 0.304 49 G HA3 0.212 4.172 3.960 0.000 0.000 0.304 49 G C -2.430 172.126 174.900 -0.573 0.000 1.421 49 G CA -1.007 43.414 45.100 -1.133 0.000 0.934 49 G HN 0.372 nan 8.290 nan 0.000 0.632 50 W N -0.261 120.836 121.300 -0.338 0.000 2.902 50 W HA 0.846 5.506 4.660 -0.000 0.000 0.346 50 W C -1.357 174.875 176.519 -0.479 0.000 1.139 50 W CA -1.616 55.471 57.345 -0.429 0.000 1.139 50 W CB 1.638 30.876 29.460 -0.370 0.000 1.439 50 W HN 0.727 nan 8.180 nan 0.000 0.558 51 I N 2.748 123.377 120.570 0.098 0.000 2.608 51 I HA 0.343 4.513 4.170 0.000 0.000 0.295 51 I C -1.286 174.984 176.117 0.255 0.000 1.049 51 I CA -0.710 60.703 61.300 0.189 0.000 1.063 51 I CB 2.052 40.129 38.000 0.129 0.000 1.248 51 I HN 0.451 nan 8.210 nan 0.000 0.424 52 N N 8.368 127.255 118.700 0.312 0.000 2.501 52 N HA 0.459 5.199 4.740 0.000 0.000 0.245 52 N C -2.301 173.281 175.510 0.120 0.000 0.974 52 N CA -2.537 50.600 53.050 0.146 0.000 0.941 52 N CB 1.775 40.383 38.487 0.202 0.000 1.122 52 N HN 0.303 nan 8.380 nan 0.000 0.507 53 P HA -0.041 nan 4.420 nan 0.000 0.229 53 P C 0.869 178.246 177.300 0.127 0.000 1.160 53 P CA 0.535 63.686 63.100 0.085 0.000 0.777 53 P CB 0.038 31.694 31.700 -0.073 0.000 0.814 54 Y N 2.649 122.944 120.300 -0.009 0.000 2.200 54 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 54 Y C 1.445 177.358 175.900 0.021 0.000 1.137 54 Y CA 2.101 60.200 58.100 -0.002 0.000 1.163 54 Y CB -0.404 38.010 38.460 -0.077 0.000 0.988 54 Y HN 0.052 nan 8.280 nan 0.000 0.518 55 N N -2.257 116.454 118.700 0.018 0.000 2.143 55 N HA 0.208 4.948 4.740 0.000 0.000 0.222 55 N C 1.194 176.728 175.510 0.041 0.000 1.264 55 N CA 0.681 53.709 53.050 -0.037 0.000 0.897 55 N CB 0.483 38.989 38.487 0.031 0.000 1.092 55 N HN 0.293 nan 8.380 nan 0.000 0.516 56 G N 0.137 108.992 108.800 0.091 0.000 2.176 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 56 G C -0.369 174.610 174.900 0.132 0.000 0.979 56 G CA -0.033 45.132 45.100 0.110 0.000 0.641 56 G HN 0.439 nan 8.290 nan 0.000 0.530 57 N N 1.146 119.950 118.700 0.174 0.000 2.356 57 N HA 0.339 5.079 4.740 0.000 0.000 0.252 57 N C 0.285 175.879 175.510 0.140 0.000 1.241 57 N CA 0.847 54.019 53.050 0.204 0.000 0.861 57 N CB 0.464 39.170 38.487 0.366 0.000 1.075 57 N HN 0.573 nan 8.380 nan 0.000 0.461 58 K N 1.129 121.446 120.400 -0.138 0.000 2.469 58 K HA 0.385 4.705 4.320 0.000 0.000 0.254 58 K C -0.902 175.168 176.600 -0.883 0.000 0.939 58 K CA -0.687 55.303 56.287 -0.496 0.000 0.812 58 K CB 2.005 34.283 32.500 -0.369 0.000 1.301 58 K HN 0.330 nan 8.250 nan 0.000 0.433 59 E N 1.745 121.130 120.200 -1.359 0.000 2.248 59 E HA 0.463 4.813 4.350 0.000 0.000 0.267 59 E C -1.761 174.391 176.600 -0.745 0.000 0.877 59 E CA -0.559 55.238 56.400 -1.004 0.000 0.759 59 E CB 0.882 29.765 29.700 -1.362 0.000 1.182 59 E HN 0.342 nan 8.360 nan 0.000 0.418 60 F N 1.927 121.842 119.950 -0.058 0.000 2.507 60 F HA 0.377 4.904 4.527 0.000 0.000 0.325 60 F C 0.569 176.389 175.800 0.033 0.000 1.116 60 F CA -1.068 56.920 58.000 -0.020 0.000 0.930 60 F CB 2.178 41.200 39.000 0.036 0.000 1.146 60 F HN 0.303 nan 8.300 nan 0.000 0.447 61 S N 1.944 117.698 115.700 0.091 0.000 2.552 61 S HA 0.231 4.702 4.470 0.000 0.000 0.289 61 S C 1.209 175.970 174.600 0.269 0.000 1.304 61 S CA 0.139 58.507 58.200 0.280 0.000 1.063 61 S CB 0.884 64.275 63.200 0.317 0.000 0.848 61 S HN 0.818 nan 8.310 nan 0.000 0.499 62 A N 5.006 127.957 122.820 0.220 0.000 1.972 62 A HA -0.101 4.220 4.320 0.000 0.000 0.219 62 A C 2.081 179.665 177.584 -0.000 0.000 1.169 62 A CA 1.773 53.873 52.037 0.105 0.000 0.635 62 A CB -0.588 18.466 19.000 0.091 0.000 0.810 62 A HN 0.938 nan 8.150 nan 0.000 0.446 63 K N -1.707 118.657 120.400 -0.060 0.000 2.211 63 K HA -0.124 4.196 4.320 0.000 0.000 0.204 63 K C 0.537 176.770 176.600 -0.612 0.000 1.047 63 K CA 1.561 57.620 56.287 -0.380 0.000 0.935 63 K CB -0.177 31.984 32.500 -0.566 0.000 0.728 63 K HN 0.541 nan 8.250 nan 0.000 0.452 64 F N -0.738 119.219 119.950 0.011 0.000 2.746 64 F HA 0.147 4.674 4.527 0.000 0.000 0.320 64 F C 2.062 177.774 175.800 -0.147 0.000 1.097 64 F CA -0.532 57.442 58.000 -0.042 0.000 1.195 64 F CB 0.219 39.214 39.000 -0.008 0.000 1.056 64 F HN -0.051 nan 8.300 nan 0.000 0.562 65 Q N 1.420 121.201 119.800 -0.031 0.000 2.135 65 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 65 Q C 1.397 177.183 176.000 -0.357 0.000 0.981 65 Q CA 2.046 57.665 55.803 -0.308 0.000 0.856 65 Q CB -0.287 28.336 28.738 -0.191 0.000 0.902 65 Q HN 0.314 nan 8.270 nan 0.000 0.425 66 D N 0.011 120.290 120.400 -0.200 0.000 2.144 66 D HA -0.115 4.525 4.640 0.000 0.000 0.199 66 D C 1.158 177.349 176.300 -0.180 0.000 0.984 66 D CA 1.048 54.943 54.000 -0.175 0.000 0.834 66 D CB 0.152 40.882 40.800 -0.117 0.000 0.955 66 D HN 0.254 nan 8.370 nan 0.000 0.465 67 R N -0.915 119.497 120.500 -0.146 0.000 2.437 67 R HA 0.292 4.632 4.340 0.000 0.000 0.257 67 R C -0.231 175.968 176.300 -0.169 0.000 0.927 67 R CA -0.161 55.868 56.100 -0.119 0.000 1.078 67 R CB 1.899 32.176 30.300 -0.038 0.000 1.161 67 R HN -0.069 nan 8.270 nan 0.000 0.529 68 V N -0.184 119.568 119.914 -0.271 0.000 2.823 68 V HA 0.537 4.657 4.120 0.000 0.000 0.312 68 V C -1.224 174.565 176.094 -0.509 0.000 1.072 68 V CA -0.485 61.579 62.300 -0.394 0.000 0.937 68 V CB 2.364 33.935 31.823 -0.420 0.000 1.013 68 V HN 0.017 nan 8.190 nan 0.000 0.430 69 T N 5.940 120.171 114.554 -0.537 0.000 2.937 69 T HA 0.618 4.968 4.350 0.000 0.000 0.297 69 T C -1.229 173.210 174.700 -0.435 0.000 0.991 69 T CA -0.224 61.651 62.100 -0.376 0.000 0.990 69 T CB 0.323 69.068 68.868 -0.204 0.000 0.991 69 T HN 0.389 nan 8.240 nan 0.000 0.440 70 F N 3.682 123.689 119.950 0.095 0.000 2.404 70 F HA 0.627 5.154 4.527 0.000 0.000 0.339 70 F C 1.301 177.162 175.800 0.101 0.000 1.105 70 F CA -0.553 57.465 58.000 0.031 0.000 1.087 70 F CB 1.946 40.969 39.000 0.038 0.000 1.143 70 F HN 0.596 nan 8.300 nan 0.000 0.491 71 T N -0.152 114.605 114.554 0.338 0.000 2.865 71 T HA 0.918 5.268 4.350 0.000 0.000 0.294 71 T C -1.036 173.915 174.700 0.420 0.000 1.119 71 T CA -1.074 61.208 62.100 0.305 0.000 1.007 71 T CB 1.894 70.875 68.868 0.187 0.000 1.225 71 T HN 0.843 nan 8.240 nan 0.000 0.515 72 A N 0.332 123.378 122.820 0.378 0.000 2.539 72 A HA 0.752 5.072 4.320 0.000 0.000 0.296 72 A C -1.740 176.049 177.584 0.342 0.000 1.073 72 A CA -0.659 51.637 52.037 0.432 0.000 0.700 72 A CB 1.937 21.213 19.000 0.460 0.000 1.296 72 A HN 0.837 nan 8.150 nan 0.000 0.405 73 D N 1.308 121.869 120.400 0.268 0.000 2.363 73 D HA 0.266 4.906 4.640 0.000 0.000 0.258 73 D C 1.130 177.420 176.300 -0.018 0.000 1.259 73 D CA 0.480 54.572 54.000 0.153 0.000 0.921 73 D CB 1.181 42.121 40.800 0.233 0.000 1.201 73 D HN 0.543 nan 8.370 nan 0.000 0.524 74 T N -0.200 114.403 114.554 0.082 0.000 2.951 74 T HA -0.158 4.192 4.350 0.000 0.000 0.268 74 T C 1.855 176.531 174.700 -0.040 0.000 1.073 74 T CA 1.752 63.894 62.100 0.071 0.000 1.134 74 T CB -0.093 68.951 68.868 0.294 0.000 0.884 74 T HN 0.197 nan 8.240 nan 0.000 0.479 75 S N 1.736 117.426 115.700 -0.016 0.000 2.382 75 S HA 0.103 4.573 4.470 0.000 0.000 0.228 75 S C 2.321 176.870 174.600 -0.083 0.000 1.027 75 S CA 0.958 59.140 58.200 -0.030 0.000 0.991 75 S CB -0.892 62.304 63.200 -0.007 0.000 0.823 75 S HN 0.770 nan 8.310 nan 0.000 0.469 76 A N 0.831 123.582 122.820 -0.115 0.000 2.218 76 A HA 0.326 4.646 4.320 0.000 0.000 0.209 76 A C 0.864 178.269 177.584 -0.298 0.000 1.168 76 A CA 0.407 52.358 52.037 -0.142 0.000 0.804 76 A CB -0.630 18.335 19.000 -0.058 0.000 0.834 76 A HN 0.549 nan 8.150 nan 0.000 0.482 77 N N -0.567 117.820 118.700 -0.521 0.000 2.747 77 N HA -0.116 4.624 4.740 0.000 0.000 0.249 77 N C -0.643 174.213 175.510 -1.091 0.000 1.107 77 N CA 1.584 54.062 53.050 -0.953 0.000 0.707 77 N CB -1.773 36.440 38.487 -0.457 0.000 1.054 77 N HN 0.431 nan 8.380 nan 0.000 0.555 78 T N -0.446 113.565 114.554 -0.905 0.000 2.861 78 T HA 0.799 5.149 4.350 0.000 0.000 0.287 78 T C -0.121 174.387 174.700 -0.320 0.000 1.003 78 T CA -0.146 61.633 62.100 -0.534 0.000 0.977 78 T CB 2.060 70.667 68.868 -0.434 0.000 0.996 78 T HN 0.299 nan 8.240 nan 0.000 0.448 79 A N 2.808 125.568 122.820 -0.100 0.000 2.337 79 A HA 0.849 5.170 4.320 0.000 0.000 0.329 79 A C -1.563 176.067 177.584 0.077 0.000 1.146 79 A CA -0.609 51.566 52.037 0.229 0.000 0.800 79 A CB 0.662 19.937 19.000 0.458 0.000 1.220 79 A HN 0.807 nan 8.150 nan 0.000 0.472 80 Y N 0.952 121.476 120.300 0.373 0.000 2.524 80 Y HA 0.716 5.266 4.550 -0.000 0.000 0.344 80 Y C 0.124 175.968 175.900 -0.092 0.000 1.012 80 Y CA -0.872 57.324 58.100 0.161 0.000 1.068 80 Y CB 2.280 40.774 38.460 0.056 0.000 1.249 80 Y HN 0.613 nan 8.280 nan 0.000 0.468 81 M N 2.808 122.205 119.600 -0.340 0.000 2.324 81 M HA 0.370 4.850 4.480 0.000 0.000 0.288 81 M C -1.943 174.073 176.300 -0.473 0.000 1.097 81 M CA -0.353 54.520 55.300 -0.711 0.000 0.928 81 M CB 2.214 33.747 32.600 -1.778 0.000 1.648 81 M HN 0.950 nan 8.290 nan 0.000 0.460 82 E N 4.142 124.096 120.200 -0.412 0.000 2.234 82 E HA 0.582 4.932 4.350 0.000 0.000 0.266 82 E C -2.173 174.231 176.600 -0.326 0.000 0.877 82 E CA -0.747 55.466 56.400 -0.312 0.000 0.758 82 E CB 2.223 31.793 29.700 -0.218 0.000 1.170 82 E HN 0.626 nan 8.360 nan 0.000 0.415 83 L N 5.125 126.181 121.223 -0.279 0.000 2.333 83 L HA 0.507 4.847 4.340 0.000 0.000 0.280 83 L C -0.611 176.168 176.870 -0.150 0.000 1.004 83 L CA -0.391 54.320 54.840 -0.215 0.000 0.820 83 L CB 1.185 43.109 42.059 -0.224 0.000 1.247 83 L HN 0.648 nan 8.230 nan 0.000 0.416 84 R N 2.198 122.627 120.500 -0.118 0.000 2.700 84 R HA 0.705 5.045 4.340 0.000 0.000 0.253 84 R C -0.103 176.162 176.300 -0.060 0.000 1.091 84 R CA 0.004 56.050 56.100 -0.091 0.000 1.104 84 R CB 0.804 31.047 30.300 -0.094 0.000 1.202 84 R HN 0.638 nan 8.270 nan 0.000 0.532 85 S N -0.323 115.347 115.700 -0.051 0.000 3.614 85 S HA -0.132 4.338 4.470 0.000 0.000 0.360 85 S C 0.352 174.941 174.600 -0.018 0.000 1.023 85 S CA 0.510 58.689 58.200 -0.034 0.000 1.114 85 S CB -1.854 61.325 63.200 -0.035 0.000 0.907 85 S HN 0.479 nan 8.310 nan 0.000 0.470 86 L N 1.138 122.349 121.223 -0.019 0.000 2.573 86 L HA 0.081 4.421 4.340 0.000 0.000 0.290 86 L C 1.139 178.015 176.870 0.011 0.000 1.247 86 L CA 0.777 55.618 54.840 0.002 0.000 0.876 86 L CB 0.051 42.104 42.059 -0.009 0.000 1.123 86 L HN 0.591 nan 8.230 nan 0.000 0.505 87 R N 0.711 121.228 120.500 0.030 0.000 2.885 87 R HA 0.464 4.804 4.340 0.000 0.000 0.260 87 R C 0.505 176.829 176.300 0.040 0.000 1.107 87 R CA -0.805 55.310 56.100 0.026 0.000 0.978 87 R CB 1.013 31.325 30.300 0.020 0.000 1.227 87 R HN 0.332 nan 8.270 nan 0.000 0.473 88 S N 0.261 115.980 115.700 0.032 0.000 2.372 88 S HA -0.233 4.237 4.470 0.000 0.000 0.227 88 S C 1.730 176.359 174.600 0.049 0.000 1.044 88 S CA 2.112 60.333 58.200 0.036 0.000 1.050 88 S CB -0.554 62.662 63.200 0.026 0.000 0.901 88 S HN 0.674 nan 8.310 nan 0.000 0.447 89 A N 0.734 123.584 122.820 0.050 0.000 2.264 89 A HA -0.022 4.298 4.320 0.000 0.000 0.207 89 A C 1.110 178.752 177.584 0.097 0.000 1.196 89 A CA 0.753 52.826 52.037 0.060 0.000 0.778 89 A CB -0.217 18.812 19.000 0.048 0.000 0.779 89 A HN 0.333 nan 8.150 nan 0.000 0.483 90 D N -0.683 119.786 120.400 0.115 0.000 2.369 90 D HA 0.035 4.675 4.640 0.000 0.000 0.211 90 D C -0.013 176.406 176.300 0.200 0.000 1.077 90 D CA 0.390 54.503 54.000 0.188 0.000 0.842 90 D CB 0.149 41.055 40.800 0.177 0.000 0.947 90 D HN 0.180 nan 8.370 nan 0.000 0.509 91 T N 1.627 116.254 114.554 0.121 0.000 2.829 91 T HA 0.422 4.772 4.350 0.000 0.000 0.293 91 T C 0.214 174.953 174.700 0.065 0.000 0.970 91 T CA 0.128 62.290 62.100 0.103 0.000 1.168 91 T CB 0.817 69.721 68.868 0.059 0.000 0.911 91 T HN 0.143 nan 8.240 nan 0.000 0.535 92 A N 3.136 125.996 122.820 0.067 0.000 2.515 92 A HA 0.623 4.943 4.320 0.000 0.000 0.292 92 A C -1.217 176.308 177.584 -0.099 0.000 1.065 92 A CA -0.849 51.124 52.037 -0.106 0.000 0.641 92 A CB 0.859 19.647 19.000 -0.353 0.000 1.306 92 A HN 0.566 nan 8.150 nan 0.000 0.441 93 V N 0.882 120.681 119.914 -0.192 0.000 2.407 93 V HA 0.463 4.583 4.120 0.000 0.000 0.278 93 V C -1.104 174.750 176.094 -0.399 0.000 1.037 93 V CA -0.201 61.968 62.300 -0.219 0.000 0.900 93 V CB 0.472 32.156 31.823 -0.232 0.000 0.983 93 V HN 0.641 nan 8.190 nan 0.000 0.459 94 Y N 4.177 124.351 120.300 -0.210 0.000 2.328 94 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 94 Y C -0.297 175.540 175.900 -0.105 0.000 1.008 94 Y CA -0.490 57.589 58.100 -0.036 0.000 1.129 94 Y CB 1.164 39.678 38.460 0.091 0.000 1.185 94 Y HN 0.540 nan 8.280 nan 0.000 0.476 95 Y N 1.660 122.157 120.300 0.328 0.000 2.468 95 Y HA 0.559 5.109 4.550 -0.000 0.000 0.342 95 Y C 0.129 175.963 175.900 -0.110 0.000 1.021 95 Y CA -1.379 56.830 58.100 0.182 0.000 1.079 95 Y CB 1.355 39.993 38.460 0.297 0.000 1.226 95 Y HN 0.704 nan 8.280 nan 0.000 0.460 96 c N 0.626 119.063 118.600 -0.272 0.000 2.365 96 c HA 1.016 5.586 4.570 0.000 0.000 0.349 96 c C -0.125 173.636 174.090 -0.548 0.000 1.191 96 c CA -0.813 55.021 56.329 -0.825 0.000 2.114 96 c CB 0.363 42.153 42.510 -1.201 0.000 2.367 96 c HN 1.023 nan 8.230 nan 0.000 0.530 97 A N 2.494 124.916 122.820 -0.663 0.000 2.488 97 A HA 0.768 5.088 4.320 0.000 0.000 0.295 97 A C -0.690 176.582 177.584 -0.519 0.000 1.045 97 A CA -0.511 51.099 52.037 -0.710 0.000 0.703 97 A CB 1.084 19.354 19.000 -1.216 0.000 1.271 97 A HN 1.037 nan 8.150 nan 0.000 0.400 98 R N 1.932 122.162 120.500 -0.450 0.000 2.404 98 R HA 0.562 4.902 4.340 0.000 0.000 0.291 98 R C 0.388 176.435 176.300 -0.421 0.000 1.025 98 R CA -0.225 55.628 56.100 -0.412 0.000 0.991 98 R CB 1.079 31.101 30.300 -0.463 0.000 1.053 98 R HN 0.943 nan 8.270 nan 0.000 0.479 99 V N 1.567 121.221 119.914 -0.433 0.000 3.503 99 V HA 0.433 4.553 4.120 0.000 0.000 0.300 99 V C 0.774 176.617 176.094 -0.418 0.000 1.099 99 V CA -0.088 61.915 62.300 -0.494 0.000 1.117 99 V CB 0.251 31.657 31.823 -0.695 0.000 1.122 99 V HN 0.842 nan 8.190 nan 0.000 0.476 100 G N -0.304 108.103 108.800 -0.655 0.000 2.599 100 G HA2 0.396 4.356 3.960 0.000 0.000 0.264 100 G HA3 0.396 4.356 3.960 0.000 0.000 0.264 100 G C -0.338 174.528 174.900 -0.057 0.000 1.200 100 G CA -0.494 44.317 45.100 -0.481 0.000 0.896 100 G HN 1.051 nan 8.290 nan 0.000 0.536 101 E N -0.793 119.468 120.200 0.101 0.000 2.366 101 E HA 0.146 4.496 4.350 0.000 0.000 0.266 101 E C -0.543 176.167 176.600 0.183 0.000 1.051 101 E CA -0.732 55.828 56.400 0.268 0.000 0.884 101 E CB 0.678 30.538 29.700 0.267 0.000 1.006 101 E HN 0.469 nan 8.360 nan 0.000 0.417 102 W N 3.641 124.945 121.300 0.008 0.000 2.251 102 W HA 0.302 4.963 4.660 0.001 0.000 0.327 102 W C 0.106 176.691 176.519 0.110 0.000 1.361 102 W CA -0.174 57.168 57.345 -0.005 0.000 1.234 102 W CB 0.506 29.905 29.460 -0.102 0.000 1.212 102 W HN 0.484 nan 8.180 nan 0.000 0.557 103 G N 5.344 113.722 108.800 -0.703 0.000 2.377 103 G HA2 0.117 4.077 3.960 0.000 0.000 0.299 103 G HA3 0.117 4.077 3.960 0.000 0.000 0.299 103 G C -0.410 173.772 174.900 -1.197 0.000 1.150 103 G CA -0.672 44.069 45.100 -0.598 0.000 0.847 103 G HN 0.827 nan 8.290 nan 0.000 0.501 104 W N -0.005 120.760 121.300 -0.892 0.000 2.424 104 W HA 0.061 4.722 4.660 0.001 0.000 0.264 104 W C 1.865 178.124 176.519 -0.433 0.000 1.229 104 W CA 1.380 58.313 57.345 -0.686 0.000 1.208 104 W CB -0.162 29.166 29.460 -0.221 0.000 1.127 104 W HN 0.701 nan 8.180 nan 0.000 0.588 105 D N -1.583 118.701 120.400 -0.194 0.000 2.503 105 D HA 0.079 4.719 4.640 0.000 0.000 0.218 105 D C 0.049 176.293 176.300 -0.093 0.000 1.183 105 D CA -0.207 53.751 54.000 -0.070 0.000 0.827 105 D CB -0.175 40.618 40.800 -0.012 0.000 1.034 105 D HN -0.141 nan 8.370 nan 0.000 0.510 106 D N 1.204 121.456 120.400 -0.247 0.000 2.414 106 D HA 0.302 4.942 4.640 0.000 0.000 0.242 106 D C 0.486 176.801 176.300 0.025 0.000 1.129 106 D CA 0.375 54.292 54.000 -0.137 0.000 0.885 106 D CB 1.566 42.187 40.800 -0.300 0.000 1.198 106 D HN 0.303 nan 8.370 nan 0.000 0.437 107 S N 2.152 117.874 115.700 0.035 0.000 2.672 107 S HA 0.441 4.911 4.470 0.000 0.000 0.276 107 S C -2.403 172.213 174.600 0.026 0.000 1.207 107 S CA -1.423 56.804 58.200 0.046 0.000 1.002 107 S CB 0.854 64.075 63.200 0.034 0.000 0.998 107 S HN 0.263 nan 8.310 nan 0.000 0.542 108 P HA 0.012 nan 4.420 nan 0.000 0.255 108 P C -0.579 176.665 177.300 -0.095 0.000 1.161 108 P CA 0.908 63.909 63.100 -0.165 0.000 0.768 108 P CB -0.403 31.257 31.700 -0.066 0.000 0.746 109 Y N 0.588 120.767 120.300 -0.202 0.000 4.950 109 Y HA -0.216 4.335 4.550 0.000 0.000 0.263 109 Y C 1.351 177.248 175.900 -0.004 0.000 0.909 109 Y CA 0.768 58.678 58.100 -0.317 0.000 1.862 109 Y CB -2.649 35.597 38.460 -0.357 0.000 1.328 109 Y HN 0.342 nan 8.280 nan 0.000 0.547 110 D N 0.736 121.231 120.400 0.159 0.000 2.350 110 D HA -0.058 4.582 4.640 0.000 0.000 0.216 110 D C 1.559 178.100 176.300 0.401 0.000 0.968 110 D CA 1.463 55.630 54.000 0.279 0.000 0.894 110 D CB -0.240 40.657 40.800 0.162 0.000 0.909 110 D HN 0.756 nan 8.370 nan 0.000 0.520 111 N N -0.533 118.294 118.700 0.212 0.000 2.235 111 N HA -0.109 4.631 4.740 0.000 0.000 0.209 111 N C 0.257 175.576 175.510 -0.317 0.000 1.122 111 N CA -0.157 52.838 53.050 -0.092 0.000 0.845 111 N CB -0.353 38.099 38.487 -0.058 0.000 1.004 111 N HN 0.073 nan 8.380 nan 0.000 0.499 112 Y N 1.577 121.782 120.300 -0.158 0.000 2.537 112 Y HA 0.173 4.723 4.550 -0.000 0.000 0.303 112 Y C 0.107 175.946 175.900 -0.102 0.000 1.176 112 Y CA -1.713 56.357 58.100 -0.049 0.000 1.273 112 Y CB -1.110 37.503 38.460 0.255 0.000 1.110 112 Y HN 0.073 nan 8.280 nan 0.000 0.518 113 Y N -2.233 117.865 120.300 -0.336 0.000 2.296 113 Y HA 0.409 4.959 4.550 0.000 0.000 0.343 113 Y C 0.143 175.860 175.900 -0.305 0.000 1.292 113 Y CA -1.822 55.905 58.100 -0.622 0.000 1.490 113 Y CB 0.305 38.204 38.460 -0.935 0.000 1.359 113 Y HN -0.119 nan 8.280 nan 0.000 0.599 114 M N 2.158 121.728 119.600 -0.050 0.000 2.319 114 M HA 0.116 4.596 4.480 0.000 0.000 0.343 114 M C 0.255 176.577 176.300 0.037 0.000 1.364 114 M CA 0.068 55.193 55.300 -0.292 0.000 1.292 114 M CB 0.165 32.248 32.600 -0.861 0.000 1.432 114 M HN 0.796 nan 8.290 nan 0.000 0.448 115 D N 1.923 122.275 120.400 -0.080 0.000 2.162 115 D HA 0.028 4.668 4.640 0.000 0.000 0.203 115 D C -0.444 175.867 176.300 0.018 0.000 0.967 115 D CA 0.884 54.922 54.000 0.062 0.000 0.840 115 D CB 0.709 41.452 40.800 -0.095 0.000 0.972 115 D HN 0.335 nan 8.370 nan 0.000 0.482 116 V N 0.698 120.527 119.914 -0.142 0.000 2.623 116 V HA 0.365 4.485 4.120 0.000 0.000 0.304 116 V C -1.165 174.861 176.094 -0.114 0.000 1.054 116 V CA -0.961 61.299 62.300 -0.066 0.000 0.882 116 V CB 1.600 33.321 31.823 -0.170 0.000 1.002 116 V HN 0.029 nan 8.190 nan 0.000 0.424 117 W N 1.932 123.144 121.300 -0.146 0.000 2.570 117 W HA 0.754 5.414 4.660 0.000 0.000 0.337 117 W C 0.800 177.274 176.519 -0.074 0.000 1.067 117 W CA -0.356 56.897 57.345 -0.154 0.000 1.229 117 W CB 1.500 30.823 29.460 -0.229 0.000 1.355 117 W HN 0.777 nan 8.180 nan 0.000 0.555 118 G N 1.201 110.112 108.800 0.186 0.000 2.599 118 G HA2 0.148 4.108 3.960 0.000 0.000 0.264 118 G HA3 0.148 4.108 3.960 0.000 0.000 0.264 118 G C 0.492 175.566 174.900 0.290 0.000 1.200 118 G CA -0.567 44.632 45.100 0.166 0.000 0.896 118 G HN 0.566 nan 8.290 nan 0.000 0.536 119 K N -0.059 120.464 120.400 0.205 0.000 2.362 119 K HA 0.119 4.439 4.320 0.000 0.000 0.200 119 K C 1.236 177.977 176.600 0.235 0.000 1.046 119 K CA 0.876 57.297 56.287 0.224 0.000 0.952 119 K CB -0.169 32.414 32.500 0.137 0.000 0.753 119 K HN 0.979 nan 8.250 nan 0.000 0.466 120 G N 1.112 109.982 108.800 0.118 0.000 2.675 120 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 120 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 120 G C -0.496 174.346 174.900 -0.097 0.000 1.215 120 G CA -0.437 44.519 45.100 -0.239 0.000 0.777 120 G HN 0.120 nan 8.290 nan 0.000 0.638 121 T N -1.122 113.384 114.554 -0.081 0.000 2.841 121 T HA 0.710 5.060 4.350 0.000 0.000 0.285 121 T C 0.137 174.866 174.700 0.048 0.000 0.991 121 T CA 0.173 62.285 62.100 0.020 0.000 0.966 121 T CB 1.830 70.743 68.868 0.074 0.000 0.962 121 T HN 1.024 nan 8.240 nan 0.000 0.438 122 T N 3.492 118.068 114.554 0.037 0.000 2.794 122 T HA 0.489 4.839 4.350 0.000 0.000 0.296 122 T C -0.144 174.608 174.700 0.087 0.000 0.949 122 T CA -0.408 61.728 62.100 0.060 0.000 1.101 122 T CB 0.726 69.614 68.868 0.033 0.000 0.905 122 T HN 0.640 nan 8.240 nan 0.000 0.516 123 V N 5.571 125.571 119.914 0.143 0.000 2.407 123 V HA 0.431 4.551 4.120 0.000 0.000 0.291 123 V C -0.138 176.016 176.094 0.099 0.000 1.018 123 V CA -0.780 61.585 62.300 0.107 0.000 0.842 123 V CB 1.360 33.243 31.823 0.100 0.000 0.996 123 V HN 0.787 nan 8.190 nan 0.000 0.426 124 I N 5.430 126.034 120.570 0.056 0.000 2.339 124 I HA 0.457 4.627 4.170 0.000 0.000 0.290 124 I C -0.491 175.647 176.117 0.035 0.000 0.994 124 I CA -0.712 60.616 61.300 0.046 0.000 1.191 124 I CB 1.951 39.971 38.000 0.032 0.000 1.343 124 I HN 0.252 nan 8.210 nan 0.000 0.458 125 V N 5.379 125.317 119.914 0.040 0.000 2.398 125 V HA 0.224 4.344 4.120 0.000 0.000 0.286 125 V C 0.539 176.647 176.094 0.023 0.000 1.026 125 V CA -0.356 61.961 62.300 0.029 0.000 0.868 125 V CB 1.607 33.452 31.823 0.036 0.000 0.982 125 V HN 0.885 nan 8.190 nan 0.000 0.443 144 I N 1.336 121.763 120.570 -0.239 0.000 2.556 144 I HA 0.220 4.390 4.170 0.000 0.000 0.284 144 I C 0.201 176.318 176.117 0.001 0.000 1.114 144 I CA -0.770 60.420 61.300 -0.183 0.000 1.418 144 I CB 1.200 39.076 38.000 -0.206 0.000 1.394 144 I HN 0.219 nan 8.210 nan 0.000 0.552 145 V N 7.659 127.621 119.914 0.079 0.000 2.513 145 V HA 0.413 4.533 4.120 0.000 0.000 0.299 145 V C 0.008 176.164 176.094 0.103 0.000 1.035 145 V CA -0.607 61.752 62.300 0.099 0.000 0.889 145 V CB 1.877 33.769 31.823 0.113 0.000 0.988 145 V HN 0.441 nan 8.190 nan 0.000 0.440 146 L N 4.270 125.555 121.223 0.104 0.000 2.313 146 L HA 0.590 4.930 4.340 0.000 0.000 0.283 146 L C -0.057 176.890 176.870 0.130 0.000 1.013 146 L CA -0.204 54.699 54.840 0.104 0.000 0.816 146 L CB 1.906 44.004 42.059 0.066 0.000 1.236 146 L HN 0.534 nan 8.230 nan 0.000 0.419 147 T N 2.601 117.235 114.554 0.133 0.000 2.792 147 T HA 0.388 4.738 4.350 0.000 0.000 0.280 147 T C -0.400 174.395 174.700 0.158 0.000 0.990 147 T CA -0.555 61.629 62.100 0.140 0.000 0.960 147 T CB 1.663 70.604 68.868 0.122 0.000 0.939 147 T HN 0.486 nan 8.240 nan 0.000 0.439 148 Q N 1.224 121.129 119.800 0.174 0.000 2.226 148 Q HA 0.817 5.157 4.340 0.000 0.000 0.256 148 Q C -0.763 175.350 176.000 0.189 0.000 0.962 148 Q CA -1.018 54.911 55.803 0.211 0.000 0.887 148 Q CB 2.111 30.993 28.738 0.241 0.000 1.282 148 Q HN 0.761 nan 8.270 nan 0.000 0.449 149 A N 1.811 124.755 122.820 0.207 0.000 2.604 149 A HA 0.712 5.032 4.320 0.000 0.000 0.295 149 A C -2.767 174.910 177.584 0.155 0.000 1.067 149 A CA -1.333 50.798 52.037 0.157 0.000 0.683 149 A CB 1.319 20.387 19.000 0.114 0.000 1.281 149 A HN 0.426 nan 8.150 nan 0.000 0.407 150 P HA 0.333 nan 4.420 nan 0.000 0.276 150 P C 1.164 178.539 177.300 0.124 0.000 1.252 150 P CA 0.285 63.441 63.100 0.092 0.000 0.802 150 P CB 0.746 32.477 31.700 0.051 0.000 1.035 151 G N -0.024 108.838 108.800 0.104 0.000 2.432 151 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 151 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 151 G C 0.030 174.997 174.900 0.112 0.000 1.135 151 G CA 0.949 46.113 45.100 0.107 0.000 0.767 151 G HN 0.572 nan 8.290 nan 0.000 0.550 152 T N -1.179 113.434 114.554 0.099 0.000 2.864 152 T HA 0.558 4.908 4.350 0.000 0.000 0.299 152 T C -1.730 173.021 174.700 0.084 0.000 1.166 152 T CA -0.456 61.704 62.100 0.101 0.000 1.007 152 T CB 2.428 71.342 68.868 0.076 0.000 1.219 152 T HN 0.281 nan 8.240 nan 0.000 0.506 153 L N 1.589 122.866 121.223 0.090 0.000 2.752 153 L HA 0.626 4.966 4.340 0.000 0.000 0.257 153 L C -0.902 176.007 176.870 0.066 0.000 0.968 153 L CA -0.210 54.657 54.840 0.044 0.000 0.953 153 L CB 1.633 43.691 42.059 -0.001 0.000 1.286 153 L HN 0.641 nan 8.230 nan 0.000 0.443 154 S N 5.577 121.303 115.700 0.044 0.000 2.457 154 S HA 0.916 5.386 4.470 0.000 0.000 0.289 154 S C -0.706 173.924 174.600 0.050 0.000 1.163 154 S CA -0.302 57.932 58.200 0.057 0.000 1.078 154 S CB 0.334 63.551 63.200 0.030 0.000 0.987 154 S HN 0.632 nan 8.310 nan 0.000 0.482 155 L N 2.843 124.129 121.223 0.105 0.000 2.568 155 L HA 0.525 4.865 4.340 0.000 0.000 0.257 155 L C -0.641 176.323 176.870 0.157 0.000 1.024 155 L CA -0.920 53.979 54.840 0.098 0.000 0.854 155 L CB 2.503 44.604 42.059 0.069 0.000 1.460 155 L HN 0.506 nan 8.230 nan 0.000 0.409 156 S N 0.430 116.194 115.700 0.106 0.000 2.509 156 S HA 0.524 4.994 4.470 0.000 0.000 0.297 156 S C -2.626 172.058 174.600 0.140 0.000 1.118 156 S CA -1.338 56.932 58.200 0.117 0.000 1.074 156 S CB 1.563 64.791 63.200 0.048 0.000 1.038 156 S HN 0.312 nan 8.310 nan 0.000 0.498 157 P HA 0.141 nan 4.420 nan 0.000 0.259 157 P C 1.001 178.328 177.300 0.046 0.000 1.163 157 P CA 1.280 64.463 63.100 0.139 0.000 0.760 157 P CB 0.030 31.822 31.700 0.152 0.000 0.762 158 G N 2.394 111.191 108.800 -0.003 0.000 2.491 158 G HA2 -0.163 3.797 3.960 0.000 0.000 0.203 158 G HA3 -0.163 3.797 3.960 0.000 0.000 0.203 158 G C 0.067 174.936 174.900 -0.052 0.000 1.052 158 G CA -0.401 44.682 45.100 -0.028 0.000 0.675 158 G HN 0.533 nan 8.290 nan 0.000 0.504 159 E N 0.889 121.062 120.200 -0.046 0.000 2.416 159 E HA 0.448 4.798 4.350 0.000 0.000 0.254 159 E C 0.579 177.111 176.600 -0.114 0.000 1.241 159 E CA -0.363 55.996 56.400 -0.068 0.000 0.969 159 E CB 0.660 30.329 29.700 -0.052 0.000 0.999 159 E HN 0.416 nan 8.360 nan 0.000 0.481 160 R N 0.331 120.753 120.500 -0.130 0.000 2.297 160 R HA 0.468 4.808 4.340 0.000 0.000 0.308 160 R C -1.313 174.850 176.300 -0.229 0.000 1.029 160 R CA -0.310 55.684 56.100 -0.176 0.000 0.929 160 R CB 0.884 31.091 30.300 -0.154 0.000 1.046 160 R HN 0.522 nan 8.270 nan 0.000 0.461 161 A N 3.065 125.698 122.820 -0.311 0.000 2.317 161 A HA 0.542 4.862 4.320 0.000 0.000 0.327 161 A C -0.924 176.304 177.584 -0.593 0.000 1.178 161 A CA -0.508 51.238 52.037 -0.486 0.000 0.817 161 A CB 1.717 20.386 19.000 -0.551 0.000 1.189 161 A HN 0.714 nan 8.150 nan 0.000 0.489 162 T N 2.488 116.613 114.554 -0.714 0.000 2.949 162 T HA 0.530 4.880 4.350 0.000 0.000 0.300 162 T C -1.107 173.226 174.700 -0.613 0.000 0.988 162 T CA 0.028 61.807 62.100 -0.535 0.000 0.993 162 T CB 0.083 68.782 68.868 -0.281 0.000 0.984 162 T HN 0.359 nan 8.240 nan 0.000 0.442 163 F N 1.550 121.382 119.950 -0.196 0.000 2.421 163 F HA 0.649 5.176 4.527 0.000 0.000 0.337 163 F C 0.920 176.751 175.800 0.050 0.000 1.105 163 F CA -0.771 57.172 58.000 -0.096 0.000 1.049 163 F CB 1.588 40.452 39.000 -0.226 0.000 1.139 163 F HN 0.359 nan 8.300 nan 0.000 0.479 164 S N 1.163 117.076 115.700 0.356 0.000 2.578 164 S HA 0.657 5.127 4.470 0.000 0.000 0.301 164 S C -1.296 173.591 174.600 0.478 0.000 1.091 164 S CA -0.744 57.668 58.200 0.354 0.000 1.032 164 S CB 1.955 65.275 63.200 0.199 0.000 1.064 164 S HN 0.789 nan 8.310 nan 0.000 0.508 165 c N 3.132 122.000 118.600 0.446 0.000 2.599 165 c HA 0.656 5.227 4.570 0.000 0.000 0.354 165 c C -0.960 173.314 174.090 0.307 0.000 1.092 165 c CA -0.752 55.780 56.329 0.339 0.000 1.280 165 c CB -0.009 42.645 42.510 0.240 0.000 1.829 165 c HN 1.079 nan 8.230 nan 0.000 0.454 166 R N 3.877 124.508 120.500 0.218 0.000 2.387 166 R HA 0.749 5.089 4.340 0.000 0.000 0.314 166 R C -0.370 176.040 176.300 0.184 0.000 0.958 166 R CA -0.161 56.050 56.100 0.185 0.000 0.846 166 R CB 1.572 31.946 30.300 0.124 0.000 1.147 166 R HN 0.566 nan 8.270 nan 0.000 0.447 167 S N 1.265 117.096 115.700 0.218 0.000 2.617 167 S HA 0.152 4.622 4.470 0.000 0.000 0.283 167 S C 0.955 175.653 174.600 0.164 0.000 1.189 167 S CA -0.331 57.983 58.200 0.190 0.000 1.036 167 S CB 1.282 64.624 63.200 0.236 0.000 1.014 167 S HN 0.784 nan 8.310 nan 0.000 0.522 168 S N 2.485 118.295 115.700 0.184 0.000 2.425 168 S HA 0.098 4.568 4.470 0.000 0.000 0.225 168 S C 0.358 175.062 174.600 0.174 0.000 1.024 168 S CA 0.501 58.810 58.200 0.182 0.000 0.951 168 S CB -0.531 62.800 63.200 0.219 0.000 0.796 168 S HN 0.821 nan 8.310 nan 0.000 0.498 169 H N 1.265 120.362 119.070 0.045 0.000 2.595 169 H HA 0.649 5.205 4.556 0.000 0.000 0.346 169 H C -0.238 175.123 175.328 0.055 0.000 1.181 169 H CA -0.956 55.114 56.048 0.036 0.000 1.242 169 H CB 1.009 30.781 29.762 0.017 0.000 1.652 169 H HN 0.055 nan 8.280 nan 0.000 0.548 170 S N 1.592 117.387 115.700 0.158 0.000 2.531 170 S HA 0.128 4.598 4.470 0.000 0.000 0.279 170 S C 0.452 175.134 174.600 0.137 0.000 1.305 170 S CA -0.448 57.832 58.200 0.133 0.000 1.058 170 S CB 0.048 63.294 63.200 0.076 0.000 0.899 170 S HN 0.340 nan 8.310 nan 0.000 0.493 171 I N 5.315 125.994 120.570 0.181 0.000 2.261 171 I HA 0.115 4.285 4.170 0.000 0.000 0.285 171 I C 1.790 177.957 176.117 0.083 0.000 1.113 171 I CA -0.100 61.249 61.300 0.083 0.000 1.377 171 I CB -0.681 37.307 38.000 -0.020 0.000 1.530 171 I HN 0.735 nan 8.210 nan 0.000 0.607 172 R N 1.813 122.345 120.500 0.053 0.000 2.117 172 R HA -0.169 4.171 4.340 0.000 0.000 0.243 172 R C 1.677 177.982 176.300 0.009 0.000 1.143 172 R CA 1.791 57.913 56.100 0.037 0.000 0.968 172 R CB -0.880 29.434 30.300 0.023 0.000 0.863 172 R HN 0.526 nan 8.270 nan 0.000 0.444 173 S N 0.551 116.228 115.700 -0.037 0.000 2.515 173 S HA 0.027 4.497 4.470 0.000 0.000 0.231 173 S C 0.743 175.294 174.600 -0.080 0.000 0.987 173 S CA 0.280 58.440 58.200 -0.066 0.000 0.936 173 S CB -0.257 62.873 63.200 -0.117 0.000 0.766 173 S HN 0.416 nan 8.310 nan 0.000 0.528 174 R N 0.372 120.829 120.500 -0.072 0.000 3.651 174 R HA -0.114 4.226 4.340 0.000 0.000 0.292 174 R C -0.776 175.412 176.300 -0.187 0.000 1.161 174 R CA 0.621 56.679 56.100 -0.070 0.000 0.787 174 R CB -1.638 28.665 30.300 0.004 0.000 1.249 174 R HN 0.504 nan 8.270 nan 0.000 0.476 175 R N 0.894 121.161 120.500 -0.389 0.000 3.436 175 R HA 0.242 4.582 4.340 0.000 0.000 0.247 175 R C -0.457 175.348 176.300 -0.824 0.000 1.434 175 R CA -0.191 55.400 56.100 -0.849 0.000 1.543 175 R CB 0.945 30.539 30.300 -1.176 0.000 1.289 175 R HN -0.112 nan 8.270 nan 0.000 0.664 176 V N 1.054 120.748 119.914 -0.366 0.000 2.513 176 V HA 0.726 4.846 4.120 0.000 0.000 0.299 176 V C -0.029 176.063 176.094 -0.003 0.000 1.035 176 V CA -0.828 61.283 62.300 -0.314 0.000 0.889 176 V CB 1.746 33.184 31.823 -0.641 0.000 0.988 176 V HN 0.591 nan 8.190 nan 0.000 0.440 177 A N 3.600 126.354 122.820 -0.110 0.000 2.498 177 A HA 0.919 5.239 4.320 0.000 0.000 0.298 177 A C -2.025 175.260 177.584 -0.499 0.000 1.075 177 A CA -0.600 51.299 52.037 -0.230 0.000 0.714 177 A CB 1.414 20.229 19.000 -0.308 0.000 1.299 177 A HN 0.781 nan 8.150 nan 0.000 0.407 178 W N 0.064 121.090 121.300 -0.458 0.000 2.785 178 W HA 0.678 5.338 4.660 -0.000 0.000 0.333 178 W C -1.231 174.988 176.519 -0.500 0.000 1.062 178 W CA 0.030 57.196 57.345 -0.297 0.000 1.233 178 W CB 1.620 31.018 29.460 -0.103 0.000 1.413 178 W HN 0.620 nan 8.180 nan 0.000 0.489 179 Y N 1.066 121.531 120.300 0.276 0.000 2.485 179 Y HA 0.409 4.959 4.550 -0.000 0.000 0.345 179 Y C -0.019 175.870 175.900 -0.018 0.000 0.998 179 Y CA -1.349 56.797 58.100 0.075 0.000 1.059 179 Y CB 2.093 40.526 38.460 -0.045 0.000 1.234 179 Y HN 0.280 nan 8.280 nan 0.000 0.461 180 Q N 2.694 122.458 119.800 -0.061 0.000 2.293 180 Q HA 0.315 4.655 4.340 0.000 0.000 0.261 180 Q C -1.720 174.173 176.000 -0.179 0.000 0.960 180 Q CA -0.596 54.974 55.803 -0.390 0.000 0.882 180 Q CB 1.137 29.657 28.738 -0.364 0.000 1.275 180 Q HN 0.890 nan 8.270 nan 0.000 0.445 181 H N 3.714 122.613 119.070 -0.285 0.000 2.924 181 H HA 0.339 4.895 4.556 0.000 0.000 0.333 181 H C -1.210 174.068 175.328 -0.083 0.000 0.979 181 H CA -0.775 55.194 56.048 -0.133 0.000 1.326 181 H CB 1.073 30.863 29.762 0.046 0.000 1.600 181 H HN 0.520 nan 8.280 nan 0.000 0.520 182 K N 6.536 126.895 120.400 -0.067 0.000 2.347 182 K HA 0.287 4.607 4.320 0.000 0.000 0.262 182 K C -2.843 173.596 176.600 -0.269 0.000 1.052 182 K CA -2.016 54.180 56.287 -0.152 0.000 0.946 182 K CB 1.560 34.044 32.500 -0.025 0.000 1.220 182 K HN 0.356 nan 8.250 nan 0.000 0.450 183 P HA -0.088 nan 4.420 nan 0.000 0.264 183 P C 0.872 178.130 177.300 -0.070 0.000 1.183 183 P CA 0.941 63.816 63.100 -0.374 0.000 0.763 183 P CB 0.822 32.378 31.700 -0.241 0.000 0.807 184 G N 1.914 110.753 108.800 0.066 0.000 2.784 184 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 184 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 184 G C 0.002 174.986 174.900 0.140 0.000 1.300 184 G CA -0.435 44.719 45.100 0.089 0.000 0.863 184 G HN 0.571 nan 8.290 nan 0.000 0.541 185 Q N 1.005 120.885 119.800 0.134 0.000 2.407 185 Q HA 0.622 4.963 4.340 0.000 0.000 0.214 185 Q C 0.401 176.524 176.000 0.204 0.000 1.043 185 Q CA 0.005 55.893 55.803 0.141 0.000 0.983 185 Q CB 1.026 29.820 28.738 0.093 0.000 1.211 185 Q HN 0.967 nan 8.270 nan 0.000 0.564 186 A N 1.689 124.577 122.820 0.115 0.000 2.363 186 A HA 0.401 4.721 4.320 0.000 0.000 0.270 186 A C -2.179 175.283 177.584 -0.204 0.000 1.121 186 A CA -1.378 50.671 52.037 0.021 0.000 0.800 186 A CB -0.321 18.733 19.000 0.089 0.000 1.052 186 A HN 0.361 nan 8.150 nan 0.000 0.493 187 P HA 0.080 nan 4.420 nan 0.000 0.264 187 P C -0.447 176.484 177.300 -0.615 0.000 1.179 187 P CA 0.564 63.063 63.100 -1.001 0.000 0.763 187 P CB 0.341 30.630 31.700 -2.352 0.000 0.806 188 R N 1.828 122.157 120.500 -0.285 0.000 2.514 188 R HA 0.480 4.820 4.340 0.000 0.000 0.301 188 R C -0.426 175.920 176.300 0.077 0.000 0.962 188 R CA -1.264 54.796 56.100 -0.067 0.000 0.882 188 R CB 1.189 31.447 30.300 -0.070 0.000 1.143 188 R HN 0.367 nan 8.270 nan 0.000 0.452 189 L N 3.234 124.576 121.223 0.198 0.000 2.410 189 L HA 0.080 4.420 4.340 0.000 0.000 0.273 189 L C 0.164 176.994 176.870 -0.067 0.000 1.152 189 L CA 0.532 55.439 54.840 0.113 0.000 0.855 189 L CB 1.239 43.396 42.059 0.163 0.000 1.129 189 L HN 0.553 nan 8.230 nan 0.000 0.463 190 V N 5.051 124.874 119.914 -0.151 0.000 2.743 190 V HA 0.292 4.412 4.120 0.000 0.000 0.237 190 V C 0.315 176.321 176.094 -0.147 0.000 1.113 190 V CA 0.248 62.434 62.300 -0.189 0.000 1.141 190 V CB 0.415 32.129 31.823 -0.182 0.000 0.873 190 V HN 0.576 nan 8.190 nan 0.000 0.486 191 I N 1.201 121.710 120.570 -0.103 0.000 2.498 191 I HA 0.454 4.624 4.170 0.000 0.000 0.290 191 I C -0.699 175.323 176.117 -0.159 0.000 1.032 191 I CA -0.387 60.854 61.300 -0.098 0.000 1.073 191 I CB 1.319 39.351 38.000 0.052 0.000 1.251 191 I HN 0.580 nan 8.210 nan 0.000 0.426 192 H N 1.750 120.642 119.070 -0.296 0.000 2.731 192 H HA 0.720 5.276 4.556 0.000 0.000 0.368 192 H C 0.599 175.839 175.328 -0.147 0.000 1.168 192 H CA -0.488 55.312 56.048 -0.414 0.000 1.181 192 H CB 1.636 30.687 29.762 -1.185 0.000 1.743 192 H HN 0.807 nan 8.280 nan 0.000 0.547 193 G N 0.450 109.337 108.800 0.145 0.000 2.273 193 G HA2 -0.273 3.688 3.960 0.000 0.000 0.280 193 G HA3 -0.273 3.688 3.960 0.000 0.000 0.280 193 G C 0.729 175.634 174.900 0.008 0.000 1.047 193 G CA 0.595 45.760 45.100 0.108 0.000 0.869 193 G HN 1.419 nan 8.290 nan 0.000 0.502 194 V N -2.075 117.855 119.914 0.026 0.000 0.456 194 V HA -0.423 3.697 4.120 0.000 0.000 0.092 194 V C 2.398 178.550 176.094 0.096 0.000 2.503 194 V CA 3.710 66.067 62.300 0.095 0.000 3.694 194 V CB -1.767 30.138 31.823 0.137 0.000 0.970 194 V HN 2.056 nan 8.190 nan 0.000 1.019 195 S N -2.230 113.466 115.700 -0.007 0.000 2.687 195 S HA 0.254 4.724 4.470 0.000 0.000 0.247 195 S C 0.199 174.722 174.600 -0.129 0.000 1.050 195 S CA -0.010 58.168 58.200 -0.037 0.000 1.063 195 S CB 0.263 63.456 63.200 -0.011 0.000 1.039 195 S HN 0.618 nan 8.310 nan 0.000 0.580 196 N N 3.236 121.775 118.700 -0.268 0.000 2.411 196 N HA 0.184 4.924 4.740 0.000 0.000 0.259 196 N C -0.471 174.785 175.510 -0.424 0.000 1.103 196 N CA -0.009 52.793 53.050 -0.413 0.000 0.954 196 N CB 1.059 39.112 38.487 -0.724 0.000 1.085 196 N HN 0.401 nan 8.380 nan 0.000 0.485 197 R N 1.794 122.159 120.500 -0.224 0.000 2.298 197 R HA 0.327 4.667 4.340 0.000 0.000 0.310 197 R C -0.166 176.070 176.300 -0.106 0.000 1.068 197 R CA -0.477 55.538 56.100 -0.142 0.000 0.957 197 R CB 0.452 30.711 30.300 -0.068 0.000 1.003 197 R HN 0.556 nan 8.270 nan 0.000 0.454 198 A N 3.369 126.149 122.820 -0.067 0.000 2.386 198 A HA 0.205 4.525 4.320 0.000 0.000 0.248 198 A C -0.069 177.513 177.584 -0.003 0.000 1.082 198 A CA -0.311 51.742 52.037 0.027 0.000 0.789 198 A CB 0.370 19.388 19.000 0.030 0.000 1.025 198 A HN 0.926 nan 8.150 nan 0.000 0.490 199 S N 0.478 116.189 115.700 0.019 0.000 2.558 199 S HA 0.389 4.859 4.470 0.000 0.000 0.293 199 S C 1.261 175.852 174.600 -0.015 0.000 1.292 199 S CA 0.140 58.341 58.200 0.002 0.000 1.063 199 S CB 0.311 63.516 63.200 0.008 0.000 0.831 199 S HN 2.476 nan 8.310 nan 0.000 0.499 200 G N 1.294 110.085 108.800 -0.016 0.000 2.162 200 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 200 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 200 G C 0.001 174.881 174.900 -0.034 0.000 0.976 200 G CA 0.068 45.157 45.100 -0.018 0.000 0.655 200 G HN 0.663 nan 8.290 nan 0.000 0.533 201 I N 1.701 122.241 120.570 -0.050 0.000 2.342 201 I HA 0.421 4.591 4.170 0.000 0.000 0.291 201 I C 1.259 177.378 176.117 0.003 0.000 1.010 201 I CA -0.563 60.684 61.300 -0.088 0.000 1.308 201 I CB 1.090 38.986 38.000 -0.174 0.000 1.400 201 I HN 0.212 nan 8.210 nan 0.000 0.488 202 S N 4.410 120.161 115.700 0.085 0.000 2.569 202 S HA -0.057 4.413 4.470 0.000 0.000 0.274 202 S C 1.387 176.085 174.600 0.164 0.000 1.353 202 S CA -0.134 58.157 58.200 0.153 0.000 1.023 202 S CB 0.442 63.776 63.200 0.223 0.000 0.876 202 S HN 0.677 nan 8.310 nan 0.000 0.540 203 D N 2.938 123.388 120.400 0.084 0.000 2.309 203 D HA -0.156 4.484 4.640 0.000 0.000 0.212 203 D C 1.545 177.860 176.300 0.024 0.000 0.968 203 D CA 0.941 54.967 54.000 0.043 0.000 0.882 203 D CB -0.320 40.486 40.800 0.009 0.000 0.918 203 D HN 0.636 nan 8.370 nan 0.000 0.503 204 R N -0.736 119.776 120.500 0.018 0.000 2.189 204 R HA 0.047 4.387 4.340 0.000 0.000 0.223 204 R C 0.212 176.365 176.300 -0.245 0.000 1.092 204 R CA 0.370 56.385 56.100 -0.142 0.000 0.989 204 R CB -0.246 29.912 30.300 -0.238 0.000 0.876 204 R HN 0.174 nan 8.270 nan 0.000 0.457 205 F N 0.733 120.639 119.950 -0.073 0.000 2.404 205 F HA 0.244 4.772 4.527 0.000 0.000 0.339 205 F C 0.519 176.257 175.800 -0.103 0.000 1.105 205 F CA -0.439 57.505 58.000 -0.093 0.000 1.087 205 F CB 1.674 40.626 39.000 -0.080 0.000 1.143 205 F HN -0.122 nan 8.300 nan 0.000 0.491 206 S N 1.209 116.925 115.700 0.027 0.000 2.550 206 S HA 0.898 5.368 4.470 0.000 0.000 0.270 206 S C -0.794 173.759 174.600 -0.078 0.000 1.145 206 S CA -0.789 57.398 58.200 -0.023 0.000 0.852 206 S CB 1.585 64.760 63.200 -0.042 0.000 1.119 206 S HN 0.934 nan 8.310 nan 0.000 0.465 207 G N 0.200 108.964 108.800 -0.061 0.000 2.600 207 G HA2 0.869 4.829 3.960 0.000 0.000 0.303 207 G HA3 0.869 4.829 3.960 0.000 0.000 0.303 207 G C -0.681 174.242 174.900 0.037 0.000 1.253 207 G CA -0.416 44.654 45.100 -0.049 0.000 0.974 207 G HN 1.918 nan 8.290 nan 0.000 0.483 208 S N -1.984 113.790 115.700 0.123 0.000 2.643 208 S HA 0.905 5.375 4.470 0.000 0.000 0.266 208 S C -0.155 174.570 174.600 0.208 0.000 1.130 208 S CA 0.262 58.539 58.200 0.130 0.000 0.817 208 S CB 1.349 64.576 63.200 0.044 0.000 1.107 208 S HN 2.667 nan 8.310 nan 0.000 0.471 209 G N -0.024 108.848 108.800 0.121 0.000 2.325 209 G HA2 0.543 4.503 3.960 0.000 0.000 0.285 209 G HA3 0.543 4.503 3.960 0.000 0.000 0.285 209 G C -0.654 174.189 174.900 -0.096 0.000 1.303 209 G CA 0.486 45.557 45.100 -0.048 0.000 0.970 209 G HN 2.546 nan 8.290 nan 0.000 0.490 210 S N -2.471 112.954 115.700 -0.458 0.000 2.633 210 S HA 0.757 5.227 4.470 0.000 0.000 0.271 210 S C 1.244 175.623 174.600 -0.368 0.000 1.112 210 S CA 0.744 58.808 58.200 -0.226 0.000 0.828 210 S CB 1.050 64.219 63.200 -0.053 0.000 1.086 210 S HN 2.975 nan 8.310 nan 0.000 0.461 211 G N 1.312 110.084 108.800 -0.048 0.000 4.982 211 G HA2 -0.381 3.579 3.960 0.000 0.000 0.351 211 G HA3 -0.381 3.579 3.960 0.000 0.000 0.351 211 G C 0.893 175.807 174.900 0.022 0.000 1.462 211 G CA 1.728 46.826 45.100 -0.003 0.000 1.248 211 G HN 1.736 nan 8.290 nan 0.000 0.842 212 T N -0.014 114.426 114.554 -0.190 0.000 2.992 212 T HA 0.285 4.635 4.350 0.000 0.000 0.255 212 T C -0.332 174.270 174.700 -0.164 0.000 0.938 212 T CA 0.550 62.621 62.100 -0.048 0.000 0.895 212 T CB 0.499 69.355 68.868 -0.020 0.000 1.221 212 T HN 0.477 nan 8.240 nan 0.000 0.512 213 D N 0.638 120.709 120.400 -0.548 0.000 2.629 213 D HA 0.518 5.158 4.640 0.000 0.000 0.250 213 D C -1.404 174.475 176.300 -0.702 0.000 1.126 213 D CA -0.199 53.581 54.000 -0.367 0.000 0.852 213 D CB 1.793 42.497 40.800 -0.161 0.000 1.335 213 D HN 0.146 nan 8.370 nan 0.000 0.518 214 F N 0.200 120.249 119.950 0.164 0.000 2.588 214 F HA 0.478 5.005 4.527 0.000 0.000 0.314 214 F C 0.563 176.575 175.800 0.355 0.000 1.069 214 F CA -0.743 57.403 58.000 0.245 0.000 0.931 214 F CB 2.331 41.494 39.000 0.271 0.000 1.260 214 F HN 0.044 nan 8.300 nan 0.000 0.465 215 T N 0.223 115.050 114.554 0.454 0.000 2.933 215 T HA 0.684 5.034 4.350 0.000 0.000 0.305 215 T C -1.738 172.889 174.700 -0.121 0.000 1.092 215 T CA -0.737 61.488 62.100 0.207 0.000 1.008 215 T CB 1.719 70.624 68.868 0.062 0.000 1.102 215 T HN 0.601 nan 8.240 nan 0.000 0.469 216 L N 2.324 123.192 121.223 -0.592 0.000 2.317 216 L HA 0.816 5.156 4.340 0.000 0.000 0.281 216 L C -0.507 176.206 176.870 -0.261 0.000 1.024 216 L CA 0.190 54.565 54.840 -0.775 0.000 0.810 216 L CB 1.824 42.989 42.059 -1.491 0.000 1.240 216 L HN 1.002 nan 8.230 nan 0.000 0.427 217 T N 5.973 120.403 114.554 -0.206 0.000 2.861 217 T HA 0.623 4.973 4.350 0.000 0.000 0.287 217 T C -0.452 174.100 174.700 -0.247 0.000 1.003 217 T CA -0.208 61.777 62.100 -0.192 0.000 0.977 217 T CB 1.187 69.954 68.868 -0.169 0.000 0.996 217 T HN 0.441 nan 8.240 nan 0.000 0.448 218 I N 2.794 123.169 120.570 -0.325 0.000 2.382 218 I HA 0.235 4.405 4.170 0.000 0.000 0.286 218 I C 1.845 177.754 176.117 -0.346 0.000 1.002 218 I CA -0.858 60.147 61.300 -0.493 0.000 1.135 218 I CB 1.788 39.422 38.000 -0.610 0.000 1.288 218 I HN 0.823 nan 8.210 nan 0.000 0.448 219 T N 3.292 117.672 114.554 -0.290 0.000 2.643 219 T HA -0.032 4.318 4.350 0.000 0.000 0.264 219 T C 0.950 175.540 174.700 -0.184 0.000 1.045 219 T CA 0.897 62.877 62.100 -0.200 0.000 1.155 219 T CB -0.038 68.738 68.868 -0.153 0.000 0.863 219 T HN 0.524 nan 8.240 nan 0.000 0.420 220 R N 0.527 120.914 120.500 -0.188 0.000 2.534 220 R HA 0.647 4.987 4.340 0.000 0.000 0.301 220 R C -1.509 174.680 176.300 -0.185 0.000 0.961 220 R CA -0.758 55.250 56.100 -0.153 0.000 0.871 220 R CB 2.516 32.754 30.300 -0.103 0.000 1.170 220 R HN 0.104 nan 8.270 nan 0.000 0.446 221 V N 3.892 123.705 119.914 -0.169 0.000 2.488 221 V HA 0.087 4.207 4.120 0.000 0.000 0.277 221 V C 0.510 176.522 176.094 -0.136 0.000 1.046 221 V CA -0.171 62.004 62.300 -0.209 0.000 0.986 221 V CB 1.014 32.702 31.823 -0.225 0.000 0.989 221 V HN 0.636 nan 8.190 nan 0.000 0.475 222 E N 6.425 126.538 120.200 -0.144 0.000 2.280 222 E HA 0.289 4.639 4.350 0.000 0.000 0.264 222 E C -1.888 174.679 176.600 -0.055 0.000 1.064 222 E CA -1.976 54.394 56.400 -0.049 0.000 0.900 222 E CB 0.956 30.650 29.700 -0.010 0.000 1.123 222 E HN 0.308 nan 8.360 nan 0.000 0.418 223 P HA -0.134 nan 4.420 nan 0.000 0.222 223 P C 0.799 178.264 177.300 0.275 0.000 1.147 223 P CA 1.057 64.373 63.100 0.359 0.000 0.790 223 P CB 0.223 32.081 31.700 0.262 0.000 0.780 224 E N -0.942 119.330 120.200 0.120 0.000 2.511 224 E HA -0.075 4.275 4.350 0.000 0.000 0.196 224 E C 0.215 176.868 176.600 0.088 0.000 1.066 224 E CA 0.721 57.189 56.400 0.114 0.000 0.871 224 E CB -0.561 29.195 29.700 0.092 0.000 0.863 224 E HN 0.300 nan 8.360 nan 0.000 0.520 225 D N 0.316 120.682 120.400 -0.057 0.000 2.379 225 D HA 0.081 4.721 4.640 0.000 0.000 0.208 225 D C -0.265 176.018 176.300 -0.028 0.000 1.065 225 D CA -0.072 53.911 54.000 -0.029 0.000 0.848 225 D CB -0.094 40.610 40.800 -0.159 0.000 0.949 225 D HN 0.126 nan 8.370 nan 0.000 0.509 226 F N 1.617 121.685 119.950 0.196 0.000 2.494 226 F HA 0.432 4.959 4.527 0.000 0.000 0.369 226 F C 0.968 176.854 175.800 0.145 0.000 1.098 226 F CA -0.257 57.853 58.000 0.183 0.000 1.154 226 F CB 0.493 39.559 39.000 0.111 0.000 1.103 226 F HN -0.160 nan 8.300 nan 0.000 0.549 227 A N 3.007 126.008 122.820 0.301 0.000 2.483 227 A HA 0.739 5.059 4.320 0.000 0.000 0.306 227 A C -1.563 176.056 177.584 0.058 0.000 1.137 227 A CA -0.944 51.143 52.037 0.084 0.000 0.626 227 A CB 0.701 19.645 19.000 -0.092 0.000 1.352 227 A HN 0.488 nan 8.150 nan 0.000 0.508 228 L N 0.133 121.297 121.223 -0.098 0.000 2.375 228 L HA 0.558 4.898 4.340 0.000 0.000 0.271 228 L C -1.245 175.385 176.870 -0.400 0.000 1.107 228 L CA -0.288 54.473 54.840 -0.132 0.000 0.806 228 L CB 0.863 42.837 42.059 -0.142 0.000 1.146 228 L HN 0.672 nan 8.230 nan 0.000 0.447 229 Y N 1.090 121.220 120.300 -0.283 0.000 2.361 229 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 229 Y C -0.952 174.836 175.900 -0.186 0.000 0.965 229 Y CA -0.535 57.443 58.100 -0.202 0.000 1.091 229 Y CB 1.532 39.719 38.460 -0.455 0.000 1.182 229 Y HN 0.279 nan 8.280 nan 0.000 0.450 230 Y N 2.255 122.776 120.300 0.368 0.000 2.376 230 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 230 Y C 0.266 176.262 175.900 0.160 0.000 0.965 230 Y CA -1.277 57.023 58.100 0.332 0.000 1.078 230 Y CB 1.278 39.992 38.460 0.424 0.000 1.193 230 Y HN 0.750 nan 8.280 nan 0.000 0.452 231 c N 2.021 120.572 118.600 -0.080 0.000 2.362 231 c HA 0.812 5.382 4.570 0.000 0.000 0.363 231 c C -0.490 173.437 174.090 -0.271 0.000 1.220 231 c CA -0.487 55.411 56.329 -0.718 0.000 2.379 231 c CB 1.315 42.974 42.510 -1.418 0.000 2.351 231 c HN 0.914 nan 8.230 nan 0.000 0.582 232 Q N 0.691 120.258 119.800 -0.388 0.000 2.353 232 Q HA 0.561 4.901 4.340 0.000 0.000 0.275 232 Q C -2.073 173.777 176.000 -0.250 0.000 1.029 232 Q CA -0.418 55.196 55.803 -0.315 0.000 0.848 232 Q CB 2.533 31.068 28.738 -0.339 0.000 1.390 232 Q HN 0.790 nan 8.270 nan 0.000 0.401 233 V N 4.903 124.667 119.914 -0.251 0.000 2.370 233 V HA 0.448 4.568 4.120 0.000 0.000 0.279 233 V C -0.860 175.099 176.094 -0.225 0.000 1.029 233 V CA -0.338 61.794 62.300 -0.280 0.000 0.870 233 V CB 0.513 32.165 31.823 -0.284 0.000 0.984 233 V HN 0.669 nan 8.190 nan 0.000 0.451 234 Y N 3.147 123.289 120.300 -0.264 0.000 2.621 234 Y HA 1.045 5.595 4.550 -0.000 0.000 0.334 234 Y C 0.379 176.037 175.900 -0.403 0.000 1.074 234 Y CA -0.399 57.516 58.100 -0.308 0.000 1.149 234 Y CB 1.998 40.472 38.460 0.023 0.000 1.302 234 Y HN 0.758 nan 8.280 nan 0.000 0.501 235 G N -0.626 107.874 108.800 -0.500 0.000 2.474 235 G HA2 0.419 4.379 3.960 0.000 0.000 0.234 235 G HA3 0.419 4.379 3.960 0.000 0.000 0.234 235 G C -0.241 174.391 174.900 -0.445 0.000 1.204 235 G CA -0.327 44.512 45.100 -0.435 0.000 0.939 235 G HN 1.021 nan 8.290 nan 0.000 0.491 236 A N -0.717 121.738 122.820 -0.608 0.000 1.887 236 A HA 0.411 4.731 4.320 0.000 0.000 0.212 236 A C 2.146 179.651 177.584 -0.131 0.000 1.198 236 A CA 2.753 54.281 52.037 -0.848 0.000 0.628 236 A CB -0.407 17.855 19.000 -1.230 0.000 0.847 236 A HN 1.719 nan 8.150 nan 0.000 0.449 237 S N -1.395 114.182 115.700 -0.206 0.000 2.733 237 S HA 0.333 4.803 4.470 0.000 0.000 0.247 237 S C 0.217 174.744 174.600 -0.121 0.000 1.043 237 S CA 0.610 58.820 58.200 0.016 0.000 1.066 237 S CB -0.328 62.903 63.200 0.052 0.000 1.045 237 S HN 1.107 nan 8.310 nan 0.000 0.586 238 S N 0.369 115.752 115.700 -0.527 0.000 2.540 238 S HA 0.791 5.261 4.470 0.000 0.000 0.275 238 S C -1.796 172.265 174.600 -0.898 0.000 1.123 238 S CA -0.590 57.346 58.200 -0.440 0.000 0.907 238 S CB 1.103 64.177 63.200 -0.209 0.000 1.081 238 S HN 0.283 nan 8.310 nan 0.000 0.476 239 Y N 0.810 120.925 120.300 -0.307 0.000 2.396 239 Y HA 0.649 5.199 4.550 -0.000 0.000 0.332 239 Y C 0.027 175.895 175.900 -0.053 0.000 1.034 239 Y CA -0.624 57.307 58.100 -0.281 0.000 1.057 239 Y CB 2.501 40.658 38.460 -0.504 0.000 1.220 239 Y HN 0.912 nan 8.280 nan 0.000 0.440 240 T N -0.136 114.413 114.554 -0.007 0.000 2.912 240 T HA 0.786 5.136 4.350 0.000 0.000 0.299 240 T C -1.115 173.582 174.700 -0.004 0.000 1.052 240 T CA -0.821 61.351 62.100 0.120 0.000 0.996 240 T CB 1.548 70.472 68.868 0.093 0.000 1.070 240 T HN 0.209 nan 8.240 nan 0.000 0.465 241 F N 0.549 120.593 119.950 0.156 0.000 2.507 241 F HA 0.729 5.256 4.527 0.000 0.000 0.327 241 F C 1.174 177.083 175.800 0.182 0.000 1.068 241 F CA -0.619 57.483 58.000 0.170 0.000 0.965 241 F CB 1.582 40.711 39.000 0.215 0.000 1.192 241 F HN 0.972 nan 8.300 nan 0.000 0.476 242 G N 0.402 109.433 108.800 0.384 0.000 2.616 242 G HA2 0.271 4.231 3.960 0.000 0.000 0.268 242 G HA3 0.271 4.231 3.960 0.000 0.000 0.268 242 G C 0.401 175.561 174.900 0.433 0.000 1.213 242 G CA -0.443 44.846 45.100 0.316 0.000 0.926 242 G HN 0.652 nan 8.290 nan 0.000 0.523 243 Q N -0.199 119.794 119.800 0.322 0.000 2.435 243 Q HA 0.239 4.579 4.340 0.000 0.000 0.207 243 Q C 0.782 176.983 176.000 0.335 0.000 0.956 243 Q CA 0.972 56.965 55.803 0.316 0.000 0.917 243 Q CB -0.158 28.703 28.738 0.205 0.000 0.997 243 Q HN 1.799 nan 8.270 nan 0.000 0.497 244 G N 0.230 109.166 108.800 0.227 0.000 2.697 244 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 244 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 244 G C -0.995 173.895 174.900 -0.016 0.000 1.179 244 G CA -0.301 44.701 45.100 -0.164 0.000 0.765 244 G HN 0.165 nan 8.290 nan 0.000 0.649 245 T N 2.264 116.824 114.554 0.009 0.000 2.812 245 T HA 0.529 4.879 4.350 0.000 0.000 0.282 245 T C 0.246 175.061 174.700 0.192 0.000 0.990 245 T CA -0.583 61.623 62.100 0.176 0.000 0.960 245 T CB 1.614 70.708 68.868 0.377 0.000 0.948 245 T HN 0.668 nan 8.240 nan 0.000 0.438 246 K N 3.314 123.820 120.400 0.177 0.000 2.248 246 K HA 0.347 4.667 4.320 0.000 0.000 0.281 246 K C -0.711 176.054 176.600 0.274 0.000 1.054 246 K CA -0.750 55.651 56.287 0.190 0.000 0.903 246 K CB 0.474 33.047 32.500 0.121 0.000 1.077 246 K HN 0.311 nan 8.250 nan 0.000 0.474 247 L N 6.606 128.052 121.223 0.371 0.000 2.397 247 L HA 0.162 4.502 4.340 0.000 0.000 0.263 247 L C -0.425 176.710 176.870 0.442 0.000 1.136 247 L CA 0.001 55.086 54.840 0.408 0.000 1.019 247 L CB 0.141 42.493 42.059 0.489 0.000 1.352 247 L HN 0.580 nan 8.230 nan 0.000 0.420 248 E N 3.261 123.638 120.200 0.295 0.000 2.313 248 E HA 0.324 4.674 4.350 0.000 0.000 0.272 248 E C -0.133 176.522 176.600 0.091 0.000 1.038 248 E CA -0.931 55.576 56.400 0.180 0.000 0.863 248 E CB 1.317 31.057 29.700 0.067 0.000 1.060 248 E HN 0.404 nan 8.360 nan 0.000 0.402 249 R N 0.000 120.265 120.500 -0.392 0.000 2.786 249 R HA 0.000 4.340 4.340 0.000 0.000 0.208 249 R CA 0.000 55.683 56.100 -0.695 0.000 0.921 249 R CB 0.000 29.720 30.300 -0.967 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535