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 2yz3_1_A DATA FIRST_RESID 12 DATA SEQUENCE EYPTVSEIPV GEVRLYQIAD GVWSHIATQS FDGAVYPSNG LIVRDGDELL DATA SEQUENCE LIDTAWGAKN TAALLAEIEK QIGLPVTRAV STHFHDDRVG GVDVLRAAGV DATA SEQUENCE ATYASPSTRR LAEVEGNEIP THSLEGLSSS GDAVRFGPVE LFYPGAAHST DATA SEQUENCE DNLVVYVPSA SVLYGGCAIY ELSRTSAGNV ADADLAEWPT SIERIQQHYP DATA SEQUENCE EAQFVIPGHG LPGGLDLLKH TTNVV 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.738 176.600 0.229 0.000 1.382 12 E CA 0.000 56.516 56.400 0.194 0.000 0.976 12 E CB 0.000 29.849 29.700 0.249 0.000 0.812 13 Y N 4.481 124.804 120.300 0.038 0.000 2.526 13 Y HA 0.257 4.808 4.550 0.000 0.000 0.330 13 Y C -2.241 173.623 175.900 -0.059 0.000 1.156 13 Y CA -1.426 56.559 58.100 -0.192 0.000 1.419 13 Y CB 0.592 38.831 38.460 -0.369 0.000 1.250 13 Y HN -0.001 nan 8.280 nan 0.000 0.540 14 P HA 0.077 nan 4.420 nan 0.000 0.265 14 P C -0.723 176.522 177.300 -0.092 0.000 1.193 14 P CA -0.050 62.940 63.100 -0.183 0.000 0.765 14 P CB 0.517 32.087 31.700 -0.217 0.000 0.823 15 T N -1.462 113.090 114.554 -0.004 0.000 2.948 15 T HA 0.205 4.555 4.350 0.000 0.000 0.285 15 T C 1.023 175.743 174.700 0.032 0.000 1.019 15 T CA -0.726 61.399 62.100 0.041 0.000 1.013 15 T CB 0.990 69.887 68.868 0.048 0.000 1.117 15 T HN 0.108 nan 8.240 nan 0.000 0.533 16 V N 1.313 121.257 119.914 0.049 0.000 2.392 16 V HA -0.140 3.980 4.120 0.000 0.000 0.249 16 V C 2.494 178.594 176.094 0.010 0.000 1.059 16 V CA 2.775 65.098 62.300 0.039 0.000 1.051 16 V CB -1.022 30.825 31.823 0.039 0.000 0.658 16 V HN 1.094 nan 8.190 nan 0.000 0.455 17 S N -1.438 114.264 115.700 0.004 0.000 2.603 17 S HA 0.051 4.521 4.470 0.000 0.000 0.220 17 S C 1.359 175.957 174.600 -0.002 0.000 0.967 17 S CA 0.798 58.995 58.200 -0.006 0.000 0.920 17 S CB -0.193 63.004 63.200 -0.006 0.000 0.773 17 S HN 0.808 nan 8.310 nan 0.000 0.529 18 E N 0.461 120.662 120.200 0.002 0.000 2.476 18 E HA 0.320 4.670 4.350 0.000 0.000 0.199 18 E C -0.345 176.254 176.600 -0.001 0.000 1.021 18 E CA 0.106 56.507 56.400 0.001 0.000 0.907 18 E CB 0.374 30.076 29.700 0.003 0.000 0.974 18 E HN 0.592 nan 8.360 nan 0.000 0.489 19 I N 2.467 123.037 120.570 0.000 0.000 2.437 19 I HA 0.271 4.441 4.170 0.000 0.000 0.279 19 I C -2.544 173.571 176.117 -0.002 0.000 1.028 19 I CA -2.526 58.775 61.300 0.002 0.000 1.142 19 I CB 1.340 39.346 38.000 0.011 0.000 1.266 19 I HN -0.300 nan 8.210 nan 0.000 0.461 20 P HA 0.022 nan 4.420 nan 0.000 0.267 20 P C -0.147 177.142 177.300 -0.018 0.000 1.200 20 P CA -0.201 62.889 63.100 -0.016 0.000 0.772 20 P CB 0.551 32.242 31.700 -0.014 0.000 0.855 21 V N 3.110 123.004 119.914 -0.032 0.000 2.493 21 V HA 0.259 4.379 4.120 0.000 0.000 0.292 21 V C 1.620 177.694 176.094 -0.034 0.000 1.016 21 V CA 2.104 64.377 62.300 -0.045 0.000 1.097 21 V CB -0.437 31.344 31.823 -0.071 0.000 0.947 21 V HN 1.057 nan 8.190 nan 0.000 0.479 22 G N 4.020 112.805 108.800 -0.025 0.000 2.284 22 G HA2 -0.139 3.821 3.960 0.000 0.000 0.201 22 G HA3 -0.139 3.821 3.960 0.000 0.000 0.201 22 G C 0.023 174.918 174.900 -0.008 0.000 0.998 22 G CA -0.092 44.998 45.100 -0.018 0.000 0.651 22 G HN 0.607 nan 8.290 nan 0.000 0.489 23 E N -0.314 119.884 120.200 -0.003 0.000 2.227 23 E HA 0.669 5.019 4.350 0.000 0.000 0.268 23 E C -0.719 175.890 176.600 0.015 0.000 0.990 23 E CA -0.753 55.647 56.400 0.001 0.000 0.856 23 E CB 2.749 32.448 29.700 -0.002 0.000 1.159 23 E HN 0.130 nan 8.360 nan 0.000 0.401 24 V N 2.324 122.245 119.914 0.013 0.000 2.709 24 V HA 0.439 4.559 4.120 0.000 0.000 0.308 24 V C -0.489 175.620 176.094 0.023 0.000 1.062 24 V CA -1.018 61.300 62.300 0.030 0.000 0.901 24 V CB 1.798 33.632 31.823 0.018 0.000 1.003 24 V HN 0.557 nan 8.190 nan 0.000 0.425 25 R N 3.501 124.023 120.500 0.036 0.000 2.732 25 R HA 0.756 5.096 4.340 0.000 0.000 0.278 25 R C -1.186 175.154 176.300 0.067 0.000 0.976 25 R CA -0.758 55.360 56.100 0.029 0.000 0.963 25 R CB 1.991 32.288 30.300 -0.004 0.000 1.150 25 R HN 0.577 nan 8.270 nan 0.000 0.478 26 L N 1.729 123.001 121.223 0.081 0.000 2.346 26 L HA 0.490 4.830 4.340 0.000 0.000 0.276 26 L C -1.046 175.977 176.870 0.254 0.000 1.006 26 L CA -1.069 53.858 54.840 0.146 0.000 0.817 26 L CB 1.628 43.706 42.059 0.033 0.000 1.272 26 L HN 0.524 nan 8.230 nan 0.000 0.421 27 Y N 2.290 122.706 120.300 0.195 0.000 2.329 27 Y HA 0.307 4.857 4.550 0.000 0.000 0.328 27 Y C -0.137 175.917 175.900 0.257 0.000 0.992 27 Y CA -0.771 57.443 58.100 0.189 0.000 1.151 27 Y CB 1.791 40.312 38.460 0.101 0.000 1.150 27 Y HN 0.582 nan 8.280 nan 0.000 0.450 28 Q N 5.633 125.328 119.800 -0.176 0.000 2.286 28 Q HA 0.270 4.610 4.340 0.000 0.000 0.267 28 Q C -0.282 175.420 176.000 -0.498 0.000 1.028 28 Q CA 0.526 56.088 55.803 -0.402 0.000 0.901 28 Q CB 0.548 29.056 28.738 -0.383 0.000 1.183 28 Q HN 0.946 nan 8.270 nan 0.000 0.392 29 I N 2.250 122.588 120.570 -0.387 0.000 3.526 29 I HA 0.387 4.557 4.170 0.000 0.000 0.294 29 I C 0.427 176.198 176.117 -0.577 0.000 1.229 29 I CA 0.274 61.371 61.300 -0.338 0.000 1.408 29 I CB 0.345 38.211 38.000 -0.223 0.000 1.127 29 I HN 0.668 nan 8.210 nan 0.000 0.439 30 A N 1.189 123.675 122.820 -0.557 0.000 2.549 30 A HA 0.395 4.715 4.320 0.000 0.000 0.291 30 A C -1.821 175.456 177.584 -0.511 0.000 1.034 30 A CA -0.790 50.955 52.037 -0.486 0.000 0.655 30 A CB 0.613 19.306 19.000 -0.510 0.000 1.299 30 A HN 0.168 nan 8.150 nan 0.000 0.427 31 D N -0.185 119.976 120.400 -0.400 0.000 2.304 31 D HA 0.495 5.135 4.640 0.000 0.000 0.250 31 D C 0.995 177.025 176.300 -0.451 0.000 1.107 31 D CA 0.785 54.500 54.000 -0.475 0.000 0.885 31 D CB 1.197 41.819 40.800 -0.297 0.000 1.192 31 D HN 2.055 nan 8.370 nan 0.000 0.436 32 G N 0.839 109.231 108.800 -0.679 0.000 2.179 32 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 32 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 32 G C -0.188 174.497 174.900 -0.358 0.000 0.990 32 G CA 0.067 44.955 45.100 -0.355 0.000 0.646 32 G HN 0.810 nan 8.290 nan 0.000 0.517 33 V N 1.217 120.726 119.914 -0.675 0.000 2.488 33 V HA 0.684 4.804 4.120 0.000 0.000 0.293 33 V C -0.227 175.634 176.094 -0.389 0.000 1.027 33 V CA -0.978 61.117 62.300 -0.342 0.000 0.862 33 V CB 1.187 32.838 31.823 -0.286 0.000 1.008 33 V HN 0.310 nan 8.190 nan 0.000 0.428 34 W N 1.763 123.048 121.300 -0.025 0.000 2.902 34 W HA 0.714 5.374 4.660 0.000 0.000 0.346 34 W C 0.124 176.682 176.519 0.064 0.000 1.139 34 W CA -0.775 56.589 57.345 0.031 0.000 1.139 34 W CB 2.445 31.930 29.460 0.041 0.000 1.439 34 W HN 0.543 nan 8.180 nan 0.000 0.558 35 S N 0.059 116.000 115.700 0.401 0.000 2.532 35 S HA 0.604 5.074 4.470 0.000 0.000 0.301 35 S C -1.100 173.641 174.600 0.234 0.000 1.083 35 S CA -0.670 57.672 58.200 0.238 0.000 1.025 35 S CB 1.740 65.123 63.200 0.305 0.000 1.056 35 S HN 0.474 nan 8.310 nan 0.000 0.494 36 H N -0.206 118.961 119.070 0.162 0.000 2.492 36 H HA 0.807 5.363 4.556 0.000 0.000 0.345 36 H C -1.281 174.102 175.328 0.092 0.000 1.136 36 H CA -1.118 54.989 56.048 0.098 0.000 1.202 36 H CB 0.634 30.426 29.762 0.051 0.000 1.524 36 H HN 0.506 nan 8.280 nan 0.000 0.506 37 I N 2.108 122.780 120.570 0.169 0.000 2.436 37 I HA 0.690 4.860 4.170 0.000 0.000 0.289 37 I C -0.179 176.022 176.117 0.141 0.000 1.010 37 I CA -0.508 60.858 61.300 0.109 0.000 1.098 37 I CB 1.635 39.606 38.000 -0.048 0.000 1.266 37 I HN 0.985 nan 8.210 nan 0.000 0.434 38 A N 3.401 126.336 122.820 0.191 0.000 2.483 38 A HA 1.011 5.332 4.320 0.000 0.000 0.286 38 A C -0.585 177.115 177.584 0.193 0.000 1.207 38 A CA -0.519 51.622 52.037 0.173 0.000 0.764 38 A CB 1.665 20.789 19.000 0.206 0.000 1.341 38 A HN 0.666 nan 8.150 nan 0.000 0.428 39 T N -1.490 113.137 114.554 0.121 0.000 2.906 39 T HA 0.733 5.083 4.350 0.000 0.000 0.295 39 T C -0.835 173.807 174.700 -0.098 0.000 1.061 39 T CA -0.649 61.495 62.100 0.075 0.000 1.000 39 T CB 1.824 70.711 68.868 0.032 0.000 1.103 39 T HN 0.942 nan 8.240 nan 0.000 0.486 40 Q N 0.876 120.501 119.800 -0.290 0.000 2.472 40 Q HA 0.559 4.899 4.340 0.000 0.000 0.281 40 Q C -1.180 174.513 176.000 -0.511 0.000 0.997 40 Q CA -0.506 54.911 55.803 -0.644 0.000 0.828 40 Q CB 2.214 30.012 28.738 -1.567 0.000 1.443 40 Q HN 1.033 nan 8.270 nan 0.000 0.390 41 S N 1.512 117.013 115.700 -0.332 0.000 2.562 41 S HA 0.776 5.246 4.470 0.000 0.000 0.275 41 S C -0.694 173.940 174.600 0.057 0.000 1.281 41 S CA -0.480 57.663 58.200 -0.094 0.000 1.045 41 S CB 0.671 63.825 63.200 -0.076 0.000 0.962 41 S HN 0.560 nan 8.310 nan 0.000 0.503 42 F N 2.198 122.217 119.950 0.114 0.000 2.941 42 F HA 0.330 4.857 4.527 0.000 0.000 0.359 42 F C -0.335 175.584 175.800 0.200 0.000 1.231 42 F CA -0.327 57.795 58.000 0.203 0.000 1.089 42 F CB 0.881 40.087 39.000 0.343 0.000 1.407 42 F HN 0.848 nan 8.300 nan 0.000 0.538 43 D N 4.600 124.872 120.400 -0.215 0.000 2.705 43 D HA -0.139 4.501 4.640 0.000 0.000 0.240 43 D C 0.961 177.259 176.300 -0.003 0.000 1.137 43 D CA 2.086 55.979 54.000 -0.178 0.000 0.677 43 D CB -0.994 39.630 40.800 -0.292 0.000 1.049 43 D HN 1.476 nan 8.370 nan 0.000 0.427 44 G N -1.800 107.003 108.800 0.005 0.000 2.195 44 G HA2 0.111 4.071 3.960 0.000 0.000 0.246 44 G HA3 0.111 4.071 3.960 0.000 0.000 0.246 44 G C 0.405 175.309 174.900 0.007 0.000 0.984 44 G CA 0.751 45.855 45.100 0.007 0.000 0.633 44 G HN 1.554 nan 8.290 nan 0.000 0.525 45 A N -0.785 122.061 122.820 0.042 0.000 2.498 45 A HA 0.851 5.171 4.320 0.000 0.000 0.298 45 A C -0.441 177.029 177.584 -0.189 0.000 1.075 45 A CA -0.138 51.834 52.037 -0.109 0.000 0.714 45 A CB 2.151 21.028 19.000 -0.205 0.000 1.299 45 A HN 1.170 nan 8.150 nan 0.000 0.407 46 V N 1.798 121.531 119.914 -0.301 0.000 2.439 46 V HA 0.450 4.570 4.120 0.000 0.000 0.282 46 V C -1.008 174.868 176.094 -0.363 0.000 1.039 46 V CA 0.062 62.224 62.300 -0.230 0.000 0.913 46 V CB 0.452 32.190 31.823 -0.141 0.000 0.983 46 V HN 0.746 nan 8.190 nan 0.000 0.460 47 Y N 5.594 125.925 120.300 0.051 0.000 2.536 47 Y HA 0.583 5.133 4.550 0.000 0.000 0.347 47 Y C -2.237 173.809 175.900 0.242 0.000 1.000 47 Y CA -2.650 55.540 58.100 0.151 0.000 1.051 47 Y CB 2.331 40.918 38.460 0.212 0.000 1.259 47 Y HN 0.418 nan 8.280 nan 0.000 0.468 48 P HA 0.277 nan 4.420 nan 0.000 0.279 48 P C -0.916 176.694 177.300 0.516 0.000 1.252 48 P CA -0.450 62.862 63.100 0.353 0.000 0.811 48 P CB 2.128 33.973 31.700 0.241 0.000 1.035 49 S N 0.491 116.422 115.700 0.385 0.000 2.546 49 S HA 0.433 4.903 4.470 0.000 0.000 0.272 49 S C -1.080 173.571 174.600 0.086 0.000 1.140 49 S CA -0.706 57.620 58.200 0.210 0.000 0.920 49 S CB 0.449 63.866 63.200 0.360 0.000 1.083 49 S HN 0.426 nan 8.310 nan 0.000 0.476 50 N N 0.914 119.570 118.700 -0.072 0.000 2.430 50 N HA 0.782 5.522 4.740 0.000 0.000 0.298 50 N C -0.114 175.325 175.510 -0.118 0.000 1.130 50 N CA -0.878 52.149 53.050 -0.039 0.000 0.894 50 N CB 1.792 40.310 38.487 0.050 0.000 1.209 50 N HN 0.665 nan 8.380 nan 0.000 0.503 51 G N -0.074 108.426 108.800 -0.500 0.000 2.766 51 G HA2 0.685 4.645 3.960 0.000 0.000 0.288 51 G HA3 0.685 4.645 3.960 0.000 0.000 0.288 51 G C -1.946 172.565 174.900 -0.648 0.000 1.408 51 G CA -0.291 44.331 45.100 -0.798 0.000 0.852 51 G HN 0.347 nan 8.290 nan 0.000 0.487 52 L N -0.599 120.340 121.223 -0.473 0.000 2.354 52 L HA 0.799 5.139 4.340 0.000 0.000 0.264 52 L C -0.921 175.968 176.870 0.032 0.000 1.008 52 L CA -0.812 53.888 54.840 -0.233 0.000 0.819 52 L CB 2.090 43.861 42.059 -0.479 0.000 1.339 52 L HN 0.464 nan 8.230 nan 0.000 0.420 53 I N 3.532 124.197 120.570 0.159 0.000 2.533 53 I HA 0.561 4.731 4.170 0.000 0.000 0.290 53 I C -1.266 175.034 176.117 0.305 0.000 1.056 53 I CA -0.810 60.620 61.300 0.217 0.000 1.057 53 I CB 2.131 40.251 38.000 0.201 0.000 1.240 53 I HN 0.146 nan 8.210 nan 0.000 0.423 54 V N 5.733 125.777 119.914 0.216 0.000 2.525 54 V HA 0.402 4.522 4.120 0.000 0.000 0.299 54 V C 0.099 176.316 176.094 0.205 0.000 1.034 54 V CA -0.780 61.638 62.300 0.196 0.000 0.863 54 V CB 1.914 33.785 31.823 0.079 0.000 0.999 54 V HN 0.706 nan 8.190 nan 0.000 0.423 55 R N 2.524 123.187 120.500 0.273 0.000 2.484 55 R HA 0.127 4.467 4.340 0.000 0.000 0.293 55 R C -0.660 175.696 176.300 0.093 0.000 1.023 55 R CA 0.170 56.394 56.100 0.207 0.000 1.037 55 R CB 0.344 30.779 30.300 0.224 0.000 0.951 55 R HN 0.812 nan 8.270 nan 0.000 0.418 56 D N 3.977 124.415 120.400 0.063 0.000 2.517 56 D HA 0.275 4.915 4.640 0.000 0.000 0.301 56 D C 0.620 176.927 176.300 0.012 0.000 1.202 56 D CA 0.692 54.706 54.000 0.024 0.000 0.910 56 D CB 0.529 41.334 40.800 0.008 0.000 1.021 56 D HN 0.797 nan 8.370 nan 0.000 0.499 57 G N 3.285 112.095 108.800 0.016 0.000 2.557 57 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 57 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 57 G C 0.626 175.536 174.900 0.017 0.000 1.162 57 G CA 0.455 45.560 45.100 0.009 0.000 0.964 57 G HN 0.536 nan 8.290 nan 0.000 0.541 58 D N 1.992 122.397 120.400 0.008 0.000 2.368 58 D HA 0.270 4.910 4.640 0.000 0.000 0.218 58 D C 0.681 176.985 176.300 0.007 0.000 1.112 58 D CA 0.818 54.823 54.000 0.009 0.000 0.834 58 D CB 0.396 41.198 40.800 0.003 0.000 0.953 58 D HN 0.724 nan 8.370 nan 0.000 0.505 59 E N -0.243 119.962 120.200 0.009 0.000 2.393 59 E HA 0.656 5.006 4.350 0.000 0.000 0.265 59 E C -0.720 175.891 176.600 0.017 0.000 0.941 59 E CA -0.986 55.418 56.400 0.007 0.000 0.801 59 E CB 2.366 32.068 29.700 0.003 0.000 1.313 59 E HN -0.043 nan 8.360 nan 0.000 0.435 60 L N 1.496 122.727 121.223 0.013 0.000 2.362 60 L HA 0.499 4.839 4.340 0.000 0.000 0.271 60 L C -1.240 175.655 176.870 0.040 0.000 1.002 60 L CA -1.130 53.725 54.840 0.025 0.000 0.818 60 L CB 1.538 43.584 42.059 -0.022 0.000 1.298 60 L HN 0.297 nan 8.230 nan 0.000 0.420 61 L N 3.397 124.658 121.223 0.064 0.000 2.296 61 L HA 0.576 4.916 4.340 0.000 0.000 0.286 61 L C -1.057 175.859 176.870 0.076 0.000 1.023 61 L CA -0.302 54.588 54.840 0.083 0.000 0.812 61 L CB 1.554 43.672 42.059 0.098 0.000 1.223 61 L HN 0.472 nan 8.230 nan 0.000 0.421 62 L N 6.173 127.441 121.223 0.076 0.000 2.309 62 L HA 0.591 4.931 4.340 0.000 0.000 0.282 62 L C -0.963 175.934 176.870 0.043 0.000 1.036 62 L CA -0.116 54.762 54.840 0.062 0.000 0.806 62 L CB 1.195 43.280 42.059 0.043 0.000 1.220 62 L HN 0.480 nan 8.230 nan 0.000 0.429 63 I N 5.244 125.815 120.570 0.002 0.000 2.359 63 I HA 0.389 4.559 4.170 0.000 0.000 0.284 63 I C -0.681 175.416 176.117 -0.033 0.000 1.018 63 I CA -0.257 60.975 61.300 -0.114 0.000 1.173 63 I CB 0.267 38.025 38.000 -0.404 0.000 1.326 63 I HN 0.662 nan 8.210 nan 0.000 0.462 64 D N 2.327 122.746 120.400 0.032 0.000 10.788 64 D HA -0.132 4.508 4.640 0.000 0.000 0.346 64 D C 0.340 176.735 176.300 0.160 0.000 3.133 64 D CA 0.620 54.667 54.000 0.080 0.000 2.671 64 D CB 0.252 41.097 40.800 0.075 0.000 1.209 64 D HN 0.670 nan 8.370 nan 0.000 0.941 65 T N -2.401 112.212 114.554 0.099 0.000 2.732 65 T HA 0.583 4.933 4.350 0.000 0.000 0.287 65 T C 0.975 175.782 174.700 0.177 0.000 0.993 65 T CA 0.011 62.160 62.100 0.081 0.000 0.966 65 T CB 1.271 70.180 68.868 0.067 0.000 1.047 65 T HN 0.647 nan 8.240 nan 0.000 0.527 66 A N -0.254 122.635 122.820 0.115 0.000 2.640 66 A HA 0.366 4.686 4.320 0.000 0.000 0.282 66 A C 0.386 178.169 177.584 0.331 0.000 1.357 66 A CA -0.580 51.581 52.037 0.207 0.000 0.946 66 A CB -1.436 17.605 19.000 0.068 0.000 1.065 66 A HN 0.913 nan 8.150 nan 0.000 0.541 67 W N -1.117 120.226 121.300 0.071 0.000 5.432 67 W HA -0.062 4.598 4.660 0.000 0.000 0.413 67 W C 0.270 176.824 176.519 0.059 0.000 1.618 67 W CA 1.365 58.753 57.345 0.071 0.000 0.942 67 W CB -1.430 28.089 29.460 0.098 0.000 2.830 67 W HN 1.656 nan 8.180 nan 0.000 1.362 68 G N -0.578 108.388 108.800 0.277 0.000 2.317 68 G HA2 0.510 4.470 3.960 0.000 0.000 0.445 68 G HA3 0.510 4.470 3.960 0.000 0.000 0.445 68 G C 0.314 175.266 174.900 0.086 0.000 1.486 68 G CA 0.329 45.517 45.100 0.147 0.000 0.991 68 G HN 1.145 nan 8.290 nan 0.000 0.660 69 A N 0.662 123.516 122.820 0.057 0.000 1.858 69 A HA 0.057 4.377 4.320 0.000 0.000 0.216 69 A C 2.212 179.807 177.584 0.018 0.000 1.190 69 A CA 2.467 54.524 52.037 0.033 0.000 0.617 69 A CB -0.443 18.572 19.000 0.026 0.000 0.827 69 A HN 1.004 nan 8.150 nan 0.000 0.443 70 K N -0.123 120.284 120.400 0.011 0.000 2.057 70 K HA -0.148 4.172 4.320 0.000 0.000 0.207 70 K C 1.835 178.436 176.600 0.001 0.000 1.049 70 K CA 1.666 57.953 56.287 0.000 0.000 0.931 70 K CB -0.312 32.183 32.500 -0.007 0.000 0.714 70 K HN 0.657 nan 8.250 nan 0.000 0.440 71 N N -0.717 117.989 118.700 0.012 0.000 2.120 71 N HA -0.120 4.620 4.740 0.000 0.000 0.188 71 N C 1.438 176.951 175.510 0.004 0.000 1.024 71 N CA 1.660 54.721 53.050 0.019 0.000 0.852 71 N CB -0.054 38.467 38.487 0.056 0.000 1.003 71 N HN 0.175 nan 8.380 nan 0.000 0.424 72 T N 0.609 115.167 114.554 0.008 0.000 2.833 72 T HA -0.068 4.282 4.350 0.000 0.000 0.269 72 T C 1.998 176.674 174.700 -0.039 0.000 1.054 72 T CA 1.044 63.128 62.100 -0.026 0.000 1.135 72 T CB -0.192 68.674 68.868 -0.004 0.000 0.869 72 T HN 0.314 nan 8.240 nan 0.000 0.466 73 A N 1.433 124.240 122.820 -0.022 0.000 1.898 73 A HA 0.238 4.558 4.320 0.000 0.000 0.216 73 A C 2.645 180.208 177.584 -0.034 0.000 1.181 73 A CA 1.605 53.627 52.037 -0.025 0.000 0.620 73 A CB -1.039 17.952 19.000 -0.015 0.000 0.819 73 A HN 0.490 nan 8.150 nan 0.000 0.442 74 A N -0.491 122.312 122.820 -0.029 0.000 1.972 74 A HA -0.010 4.310 4.320 0.000 0.000 0.219 74 A C 2.105 179.659 177.584 -0.049 0.000 1.169 74 A CA 1.683 53.701 52.037 -0.031 0.000 0.635 74 A CB -0.558 18.430 19.000 -0.019 0.000 0.810 74 A HN 0.693 nan 8.150 nan 0.000 0.446 75 L N -0.140 121.041 121.223 -0.069 0.000 1.994 75 L HA -0.105 4.235 4.340 0.000 0.000 0.208 75 L C 2.265 179.065 176.870 -0.117 0.000 1.071 75 L CA 1.792 56.562 54.840 -0.118 0.000 0.745 75 L CB -0.593 41.342 42.059 -0.206 0.000 0.892 75 L HN 0.393 nan 8.230 nan 0.000 0.431 76 L N -0.411 120.754 121.223 -0.098 0.000 2.042 76 L HA -0.202 4.138 4.340 0.000 0.000 0.210 76 L C 2.706 179.530 176.870 -0.076 0.000 1.076 76 L CA 1.269 56.057 54.840 -0.085 0.000 0.749 76 L CB -1.065 40.957 42.059 -0.061 0.000 0.893 76 L HN 0.414 nan 8.230 nan 0.000 0.432 77 A N -0.122 122.662 122.820 -0.061 0.000 1.902 77 A HA -0.250 4.070 4.320 0.000 0.000 0.217 77 A C 2.211 179.758 177.584 -0.062 0.000 1.181 77 A CA 1.909 53.915 52.037 -0.052 0.000 0.623 77 A CB -0.454 18.523 19.000 -0.039 0.000 0.818 77 A HN 0.375 nan 8.150 nan 0.000 0.443 78 E N 0.114 120.273 120.200 -0.067 0.000 2.150 78 E HA -0.087 4.263 4.350 0.000 0.000 0.193 78 E C 1.668 178.203 176.600 -0.109 0.000 0.985 78 E CA 1.083 57.439 56.400 -0.072 0.000 0.814 78 E CB -0.353 29.311 29.700 -0.060 0.000 0.752 78 E HN 0.649 nan 8.360 nan 0.000 0.466 79 I N 0.272 120.762 120.570 -0.134 0.000 2.252 79 I HA -0.210 3.960 4.170 0.000 0.000 0.245 79 I C 2.305 178.326 176.117 -0.161 0.000 1.102 79 I CA 1.345 62.530 61.300 -0.190 0.000 1.385 79 I CB -0.190 37.698 38.000 -0.187 0.000 1.064 79 I HN 0.152 nan 8.210 nan 0.000 0.414 80 E N 1.595 121.728 120.200 -0.111 0.000 2.110 80 E HA -0.280 4.070 4.350 0.000 0.000 0.193 80 E C 2.108 178.662 176.600 -0.076 0.000 0.988 80 E CA 1.615 57.965 56.400 -0.085 0.000 0.804 80 E CB -0.142 29.521 29.700 -0.061 0.000 0.745 80 E HN 0.278 nan 8.360 nan 0.000 0.458 81 K N -0.424 119.932 120.400 -0.073 0.000 2.116 81 K HA -0.089 4.231 4.320 0.000 0.000 0.203 81 K C 2.033 178.596 176.600 -0.061 0.000 1.052 81 K CA 1.282 57.534 56.287 -0.057 0.000 0.952 81 K CB 0.038 32.510 32.500 -0.046 0.000 0.729 81 K HN 0.195 nan 8.250 nan 0.000 0.446 82 Q N -0.564 119.181 119.800 -0.091 0.000 2.391 82 Q HA 0.147 4.487 4.340 0.000 0.000 0.211 82 Q C 1.724 177.652 176.000 -0.120 0.000 0.908 82 Q CA 0.499 56.247 55.803 -0.091 0.000 0.920 82 Q CB 0.665 29.339 28.738 -0.106 0.000 1.056 82 Q HN 0.337 nan 8.270 nan 0.000 0.523 83 I N -2.183 118.276 120.570 -0.185 0.000 3.971 83 I HA 0.193 4.363 4.170 0.000 0.000 0.303 83 I C 1.203 177.251 176.117 -0.114 0.000 1.233 83 I CA 0.562 61.740 61.300 -0.203 0.000 1.346 83 I CB 0.743 38.472 38.000 -0.452 0.000 1.273 83 I HN 0.223 nan 8.210 nan 0.000 0.448 84 G N 2.382 111.117 108.800 -0.109 0.000 2.162 84 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 84 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 84 G C 0.132 174.998 174.900 -0.057 0.000 0.976 84 G CA 0.116 45.176 45.100 -0.067 0.000 0.655 84 G HN 0.245 nan 8.290 nan 0.000 0.533 85 L N 1.420 122.599 121.223 -0.073 0.000 2.330 85 L HA 0.566 4.906 4.340 0.000 0.000 0.271 85 L C -1.648 175.190 176.870 -0.053 0.000 1.013 85 L CA -2.441 52.370 54.840 -0.048 0.000 0.816 85 L CB 1.931 43.969 42.059 -0.034 0.000 1.287 85 L HN -0.063 nan 8.230 nan 0.000 0.435 86 P HA 0.099 nan 4.420 nan 0.000 0.275 86 P C -0.792 176.496 177.300 -0.020 0.000 1.227 86 P CA -0.262 62.822 63.100 -0.026 0.000 0.781 86 P CB 1.444 33.137 31.700 -0.012 0.000 0.906 87 V N 3.505 123.407 119.914 -0.019 0.000 2.385 87 V HA 0.114 4.234 4.120 0.000 0.000 0.269 87 V C 1.779 177.888 176.094 0.025 0.000 1.043 87 V CA 0.463 62.761 62.300 -0.003 0.000 0.906 87 V CB 0.407 32.222 31.823 -0.014 0.000 0.995 87 V HN 0.801 nan 8.190 nan 0.000 0.467 88 T N 2.379 116.959 114.554 0.044 0.000 3.015 88 T HA 0.312 4.662 4.350 0.000 0.000 0.250 88 T C 0.723 175.499 174.700 0.126 0.000 1.057 88 T CA -0.019 62.121 62.100 0.066 0.000 1.066 88 T CB 0.387 69.282 68.868 0.046 0.000 0.959 88 T HN 0.502 nan 8.240 nan 0.000 0.488 89 R N 0.148 120.734 120.500 0.145 0.000 2.740 89 R HA 0.803 5.143 4.340 0.000 0.000 0.273 89 R C -1.695 174.742 176.300 0.228 0.000 0.998 89 R CA -0.773 55.481 56.100 0.257 0.000 0.900 89 R CB 2.413 32.872 30.300 0.265 0.000 1.223 89 R HN 0.304 nan 8.270 nan 0.000 0.466 90 A N 1.514 124.508 122.820 0.291 0.000 2.486 90 A HA 0.697 5.017 4.320 0.000 0.000 0.300 90 A C -1.332 176.358 177.584 0.177 0.000 1.048 90 A CA -0.630 51.516 52.037 0.181 0.000 0.696 90 A CB 1.934 21.009 19.000 0.125 0.000 1.278 90 A HN 0.329 nan 8.150 nan 0.000 0.405 91 V N 1.433 121.378 119.914 0.052 0.000 2.531 91 V HA 0.539 4.659 4.120 0.000 0.000 0.301 91 V C 0.082 176.173 176.094 -0.005 0.000 1.034 91 V CA -0.506 61.779 62.300 -0.026 0.000 0.865 91 V CB 1.918 33.630 31.823 -0.186 0.000 0.995 91 V HN 0.874 nan 8.190 nan 0.000 0.424 92 S N 2.061 117.765 115.700 0.006 0.000 2.480 92 S HA 0.286 4.756 4.470 0.000 0.000 0.286 92 S C 1.191 175.794 174.600 0.005 0.000 1.180 92 S CA -0.090 58.107 58.200 -0.005 0.000 1.075 92 S CB 1.547 64.741 63.200 -0.010 0.000 0.996 92 S HN 0.990 nan 8.310 nan 0.000 0.487 93 T N -0.634 113.932 114.554 0.020 0.000 3.067 93 T HA 0.058 4.408 4.350 0.000 0.000 0.261 93 T C 0.530 175.321 174.700 0.152 0.000 1.110 93 T CA 0.470 62.631 62.100 0.101 0.000 1.113 93 T CB -0.381 68.616 68.868 0.214 0.000 0.917 93 T HN 0.871 nan 8.240 nan 0.000 0.499 94 H N -1.217 117.862 119.070 0.016 0.000 2.932 94 H HA 0.238 4.794 4.556 0.000 0.000 0.307 94 H C -0.026 175.321 175.328 0.032 0.000 1.391 94 H CA -0.766 55.293 56.048 0.018 0.000 1.130 94 H CB 0.056 29.797 29.762 -0.034 0.000 1.836 94 H HN 0.047 nan 8.280 nan 0.000 0.522 95 F N 0.222 120.181 119.950 0.015 0.000 2.748 95 F HA 0.262 4.789 4.527 0.000 0.000 0.299 95 F C 0.369 176.207 175.800 0.064 0.000 1.154 95 F CA -0.147 57.849 58.000 -0.006 0.000 1.446 95 F CB -1.029 37.977 39.000 0.009 0.000 1.112 95 F HN 0.438 nan 8.300 nan 0.000 0.584 96 H N 1.024 119.764 119.070 -0.550 0.000 2.757 96 H HA -0.034 4.522 4.556 0.000 0.000 0.370 96 H C 0.869 176.018 175.328 -0.298 0.000 1.172 96 H CA -0.006 55.748 56.048 -0.490 0.000 1.426 96 H CB 0.506 30.104 29.762 -0.274 0.000 1.438 96 H HN 0.067 nan 8.280 nan 0.000 0.612 97 D N 0.996 121.384 120.400 -0.021 0.000 2.265 97 D HA -0.149 4.491 4.640 0.000 0.000 0.208 97 D C 1.259 177.506 176.300 -0.089 0.000 0.977 97 D CA 1.102 55.134 54.000 0.053 0.000 0.871 97 D CB -0.161 40.801 40.800 0.270 0.000 0.925 97 D HN 0.653 nan 8.370 nan 0.000 0.485 98 D N -0.662 119.398 120.400 -0.567 0.000 2.349 98 D HA -0.080 4.560 4.640 0.000 0.000 0.224 98 D C 1.503 177.607 176.300 -0.326 0.000 1.029 98 D CA 0.275 53.800 54.000 -0.792 0.000 0.879 98 D CB 0.146 40.117 40.800 -1.382 0.000 0.906 98 D HN 0.094 nan 8.370 nan 0.000 0.528 99 R N 0.063 120.391 120.500 -0.286 0.000 2.276 99 R HA 0.141 4.481 4.340 0.000 0.000 0.195 99 R C 2.109 178.354 176.300 -0.092 0.000 0.908 99 R CA 0.951 56.912 56.100 -0.232 0.000 1.083 99 R CB -0.040 29.975 30.300 -0.475 0.000 1.182 99 R HN 0.280 nan 8.270 nan 0.000 0.608 100 V N -2.193 117.685 119.914 -0.060 0.000 3.635 100 V HA 0.455 4.575 4.120 0.000 0.000 0.266 100 V C 0.967 177.089 176.094 0.047 0.000 1.316 100 V CA 0.303 62.607 62.300 0.006 0.000 1.060 100 V CB 0.066 31.905 31.823 0.026 0.000 0.820 100 V HN 0.072 nan 8.190 nan 0.000 0.447 101 G N 0.759 109.606 108.800 0.078 0.000 2.327 101 G HA2 0.445 4.405 3.960 0.000 0.000 0.278 101 G HA3 0.445 4.405 3.960 0.000 0.000 0.278 101 G C 1.069 176.035 174.900 0.111 0.000 1.145 101 G CA 0.674 45.852 45.100 0.131 0.000 1.097 101 G HN 1.610 nan 8.290 nan 0.000 0.430 102 G N 0.484 109.329 108.800 0.075 0.000 2.205 102 G HA2 -0.172 3.788 3.960 0.000 0.000 0.180 102 G HA3 -0.172 3.788 3.960 0.000 0.000 0.180 102 G C 1.254 176.173 174.900 0.031 0.000 1.004 102 G CA 0.440 45.572 45.100 0.052 0.000 0.670 102 G HN 1.763 nan 8.290 nan 0.000 0.496 103 V N -1.531 118.401 119.914 0.030 0.000 2.759 103 V HA 0.034 4.154 4.120 0.000 0.000 0.256 103 V C 1.986 178.085 176.094 0.008 0.000 1.080 103 V CA 2.461 64.772 62.300 0.018 0.000 1.101 103 V CB -0.277 31.554 31.823 0.013 0.000 0.698 103 V HN 0.166 nan 8.190 nan 0.000 0.477 104 D N 0.862 121.268 120.400 0.011 0.000 2.149 104 D HA -0.064 4.576 4.640 0.000 0.000 0.201 104 D C 2.253 178.555 176.300 0.004 0.000 0.972 104 D CA 1.535 55.537 54.000 0.004 0.000 0.835 104 D CB -0.142 40.663 40.800 0.009 0.000 0.966 104 D HN 0.455 nan 8.370 nan 0.000 0.476 105 V N 1.018 120.936 119.914 0.007 0.000 2.427 105 V HA -0.172 3.948 4.120 0.000 0.000 0.248 105 V C 2.572 178.666 176.094 0.001 0.000 1.051 105 V CA 0.968 63.270 62.300 0.003 0.000 1.048 105 V CB -0.341 31.484 31.823 0.002 0.000 0.666 105 V HN 0.208 nan 8.190 nan 0.000 0.456 106 L N -0.476 120.750 121.223 0.004 0.000 2.046 106 L HA -0.186 4.154 4.340 0.000 0.000 0.208 106 L C 2.714 179.592 176.870 0.012 0.000 1.077 106 L CA 1.794 56.639 54.840 0.008 0.000 0.747 106 L CB -0.587 41.482 42.059 0.017 0.000 0.896 106 L HN 0.258 nan 8.230 nan 0.000 0.432 107 R N 0.366 120.869 120.500 0.006 0.000 2.073 107 R HA -0.173 4.167 4.340 0.000 0.000 0.234 107 R C 2.316 178.618 176.300 0.003 0.000 1.134 107 R CA 1.571 57.671 56.100 0.001 0.000 0.952 107 R CB -0.291 29.999 30.300 -0.017 0.000 0.850 107 R HN 0.329 nan 8.270 nan 0.000 0.433 108 A N 0.136 122.956 122.820 0.000 0.000 2.070 108 A HA -0.038 4.282 4.320 0.000 0.000 0.220 108 A C 1.998 179.583 177.584 0.002 0.000 1.159 108 A CA 1.528 53.566 52.037 0.000 0.000 0.656 108 A CB -0.425 18.574 19.000 -0.001 0.000 0.800 108 A HN 0.513 nan 8.150 nan 0.000 0.453 109 A N -1.970 120.852 122.820 0.003 0.000 2.251 109 A HA 0.439 4.759 4.320 0.000 0.000 0.209 109 A C 1.672 179.261 177.584 0.009 0.000 1.187 109 A CA 1.066 53.104 52.037 0.002 0.000 0.823 109 A CB -0.771 18.227 19.000 -0.004 0.000 0.846 109 A HN 1.791 nan 8.150 nan 0.000 0.486 110 G N -1.549 107.260 108.800 0.016 0.000 2.157 110 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 110 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 110 G C 0.134 175.061 174.900 0.045 0.000 0.982 110 G CA 0.068 45.184 45.100 0.027 0.000 0.650 110 G HN 0.775 nan 8.290 nan 0.000 0.527 111 V N 1.421 121.364 119.914 0.048 0.000 2.488 111 V HA 0.637 4.757 4.120 0.000 0.000 0.277 111 V C 1.009 177.169 176.094 0.111 0.000 1.046 111 V CA -0.089 62.258 62.300 0.078 0.000 0.986 111 V CB 1.259 33.122 31.823 0.066 0.000 0.989 111 V HN 1.103 nan 8.190 nan 0.000 0.475 112 A N 4.447 127.377 122.820 0.182 0.000 2.404 112 A HA 0.569 4.889 4.320 0.000 0.000 0.273 112 A C 0.683 178.434 177.584 0.279 0.000 1.144 112 A CA -0.220 51.961 52.037 0.242 0.000 0.806 112 A CB -0.046 19.154 19.000 0.333 0.000 1.080 112 A HN 0.958 nan 8.150 nan 0.000 0.509 113 T N 0.577 115.184 114.554 0.089 0.000 2.875 113 T HA 0.680 5.030 4.350 0.000 0.000 0.284 113 T C -0.657 173.992 174.700 -0.084 0.000 0.995 113 T CA -0.282 61.867 62.100 0.082 0.000 1.060 113 T CB 0.616 69.487 68.868 0.006 0.000 0.967 113 T HN 0.404 nan 8.240 nan 0.000 0.476 114 Y N 0.365 120.704 120.300 0.066 0.000 2.570 114 Y HA 0.784 5.334 4.550 0.000 0.000 0.345 114 Y C 0.200 176.066 175.900 -0.057 0.000 1.014 114 Y CA -1.041 57.066 58.100 0.013 0.000 1.063 114 Y CB 2.385 40.784 38.460 -0.103 0.000 1.272 114 Y HN 1.208 nan 8.280 nan 0.000 0.477 115 A N 0.369 123.248 122.820 0.099 0.000 2.583 115 A HA 0.594 4.914 4.320 0.000 0.000 0.292 115 A C -0.801 176.788 177.584 0.010 0.000 1.045 115 A CA -0.572 51.481 52.037 0.026 0.000 0.672 115 A CB 0.512 19.523 19.000 0.017 0.000 1.283 115 A HN 0.922 nan 8.150 nan 0.000 0.419 116 S N 0.886 116.570 115.700 -0.026 0.000 2.584 116 S HA 0.437 4.907 4.470 0.000 0.000 0.270 116 S C -1.648 172.918 174.600 -0.056 0.000 1.346 116 S CA -0.171 57.994 58.200 -0.057 0.000 1.018 116 S CB 0.456 63.580 63.200 -0.127 0.000 0.899 116 S HN 0.418 nan 8.310 nan 0.000 0.542 117 P HA -0.049 nan 4.420 nan 0.000 0.218 117 P C 1.695 178.944 177.300 -0.086 0.000 1.149 117 P CA 1.122 64.187 63.100 -0.058 0.000 0.817 117 P CB -0.146 31.523 31.700 -0.052 0.000 0.785 118 S N -1.163 114.462 115.700 -0.126 0.000 2.348 118 S HA -0.155 4.315 4.470 0.000 0.000 0.221 118 S C 1.974 176.493 174.600 -0.134 0.000 1.033 118 S CA 2.161 60.266 58.200 -0.159 0.000 1.010 118 S CB -1.347 61.706 63.200 -0.244 0.000 0.891 118 S HN 0.120 nan 8.310 nan 0.000 0.442 119 T N 2.254 116.753 114.554 -0.092 0.000 2.746 119 T HA -0.047 4.303 4.350 0.000 0.000 0.267 119 T C 1.924 176.621 174.700 -0.004 0.000 1.039 119 T CA 1.318 63.409 62.100 -0.015 0.000 1.142 119 T CB -0.253 68.634 68.868 0.031 0.000 0.866 119 T HN 0.446 nan 8.240 nan 0.000 0.444 120 R N 0.904 121.390 120.500 -0.024 0.000 2.096 120 R HA -0.032 4.308 4.340 0.000 0.000 0.235 120 R C 2.624 178.903 176.300 -0.035 0.000 1.127 120 R CA 1.094 57.183 56.100 -0.018 0.000 0.968 120 R CB -0.215 30.067 30.300 -0.030 0.000 0.861 120 R HN 0.255 nan 8.270 nan 0.000 0.440 121 R N 1.543 122.002 120.500 -0.069 0.000 2.200 121 R HA 0.022 4.362 4.340 0.000 0.000 0.208 121 R C 1.720 177.942 176.300 -0.129 0.000 1.033 121 R CA 1.137 57.187 56.100 -0.083 0.000 1.000 121 R CB -0.507 29.742 30.300 -0.085 0.000 0.906 121 R HN 0.282 nan 8.270 nan 0.000 0.462 122 L N 0.838 121.935 121.223 -0.209 0.000 2.291 122 L HA 0.067 4.407 4.340 0.000 0.000 0.214 122 L C 2.488 179.170 176.870 -0.313 0.000 1.120 122 L CA 1.028 55.592 54.840 -0.461 0.000 0.799 122 L CB -0.226 41.347 42.059 -0.809 0.000 0.925 122 L HN 0.293 nan 8.230 nan 0.000 0.446 123 A N -0.303 122.518 122.820 0.001 0.000 1.943 123 A HA -0.162 4.158 4.320 0.000 0.000 0.213 123 A C 2.137 179.789 177.584 0.113 0.000 1.181 123 A CA 1.054 53.217 52.037 0.210 0.000 0.653 123 A CB -0.204 18.911 19.000 0.192 0.000 0.833 123 A HN 0.396 nan 8.150 nan 0.000 0.451 124 E N 0.585 120.807 120.200 0.036 0.000 2.110 124 E HA -0.151 4.199 4.350 0.000 0.000 0.193 124 E C 1.713 178.326 176.600 0.021 0.000 0.988 124 E CA 1.969 58.382 56.400 0.021 0.000 0.804 124 E CB -0.284 29.413 29.700 -0.006 0.000 0.745 124 E HN 0.475 nan 8.360 nan 0.000 0.458 125 V N -1.389 118.523 119.914 -0.003 0.000 2.871 125 V HA 0.002 4.122 4.120 0.000 0.000 0.256 125 V C 1.976 178.096 176.094 0.042 0.000 1.082 125 V CA 1.834 64.133 62.300 -0.002 0.000 1.105 125 V CB -0.337 31.459 31.823 -0.045 0.000 0.713 125 V HN 0.218 nan 8.190 nan 0.000 0.473 126 E N 0.743 121.003 120.200 0.099 0.000 2.472 126 E HA 0.310 4.660 4.350 0.000 0.000 0.196 126 E C 1.573 178.262 176.600 0.148 0.000 1.033 126 E CA 0.642 57.147 56.400 0.175 0.000 0.886 126 E CB 0.168 30.092 29.700 0.373 0.000 0.944 126 E HN 0.764 nan 8.360 nan 0.000 0.492 127 G N 1.083 109.953 108.800 0.116 0.000 2.132 127 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 127 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 127 G C -0.111 174.851 174.900 0.104 0.000 0.989 127 G CA 0.213 45.368 45.100 0.092 0.000 0.676 127 G HN 0.189 nan 8.290 nan 0.000 0.522 128 N N 0.583 119.366 118.700 0.138 0.000 2.364 128 N HA 0.446 5.186 4.740 0.000 0.000 0.264 128 N C 0.537 176.103 175.510 0.094 0.000 1.263 128 N CA -0.292 52.837 53.050 0.132 0.000 0.959 128 N CB 0.337 38.929 38.487 0.175 0.000 1.204 128 N HN 0.516 nan 8.380 nan 0.000 0.550 129 E N -0.014 120.234 120.200 0.080 0.000 2.383 129 E HA 0.237 4.587 4.350 0.000 0.000 0.264 129 E C -0.436 176.191 176.600 0.046 0.000 1.050 129 E CA 0.035 56.466 56.400 0.052 0.000 0.896 129 E CB 0.624 30.351 29.700 0.046 0.000 0.982 129 E HN 0.325 nan 8.360 nan 0.000 0.424 130 I N 4.123 124.704 120.570 0.019 0.000 2.382 130 I HA 0.232 4.402 4.170 0.000 0.000 0.286 130 I C -2.280 173.819 176.117 -0.030 0.000 1.002 130 I CA -2.193 59.109 61.300 0.003 0.000 1.135 130 I CB 1.378 39.373 38.000 -0.007 0.000 1.288 130 I HN 0.246 nan 8.210 nan 0.000 0.448 131 P HA 0.054 nan 4.420 nan 0.000 0.265 131 P C 0.703 177.919 177.300 -0.141 0.000 1.187 131 P CA 0.152 63.214 63.100 -0.063 0.000 0.766 131 P CB 0.593 32.278 31.700 -0.025 0.000 0.820 132 T N 0.738 115.140 114.554 -0.254 0.000 2.708 132 T HA -0.094 4.256 4.350 0.000 0.000 0.266 132 T C 0.701 175.073 174.700 -0.546 0.000 1.037 132 T CA 1.397 63.230 62.100 -0.445 0.000 1.146 132 T CB -0.467 67.999 68.868 -0.670 0.000 0.865 132 T HN 0.464 nan 8.240 nan 0.000 0.435 133 H N 0.734 119.624 119.070 -0.300 0.000 2.472 133 H HA 0.533 5.089 4.556 0.000 0.000 0.335 133 H C -0.335 174.922 175.328 -0.119 0.000 1.136 133 H CA -0.424 55.448 56.048 -0.293 0.000 1.264 133 H CB 1.031 30.385 29.762 -0.680 0.000 1.486 133 H HN 0.074 nan 8.280 nan 0.000 0.517 134 S N 2.036 117.796 115.700 0.101 0.000 2.508 134 S HA 0.308 4.778 4.470 0.000 0.000 0.284 134 S C 0.327 175.020 174.600 0.154 0.000 1.192 134 S CA -0.754 57.498 58.200 0.087 0.000 1.070 134 S CB 0.535 63.762 63.200 0.045 0.000 1.004 134 S HN 0.293 nan 8.310 nan 0.000 0.493 135 L N 3.472 124.763 121.223 0.113 0.000 2.257 135 L HA 0.366 4.706 4.340 0.000 0.000 0.290 135 L C 0.588 177.493 176.870 0.059 0.000 1.044 135 L CA -0.272 54.632 54.840 0.106 0.000 0.810 135 L CB 0.771 42.842 42.059 0.020 0.000 1.193 135 L HN 0.620 nan 8.230 nan 0.000 0.425 136 E N 1.812 122.060 120.200 0.080 0.000 2.371 136 E HA 0.346 4.696 4.350 0.000 0.000 0.257 136 E C 0.818 177.446 176.600 0.046 0.000 1.134 136 E CA 0.386 56.817 56.400 0.052 0.000 0.919 136 E CB 0.734 30.471 29.700 0.061 0.000 1.025 136 E HN 0.783 nan 8.360 nan 0.000 0.438 137 G N 1.157 109.975 108.800 0.030 0.000 2.198 137 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 137 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 137 G C 0.238 175.153 174.900 0.025 0.000 1.042 137 G CA 0.311 45.431 45.100 0.033 0.000 0.791 137 G HN 0.385 nan 8.290 nan 0.000 0.502 138 L N 0.114 121.333 121.223 -0.007 0.000 3.606 138 L HA 0.198 4.538 4.340 0.000 0.000 0.336 138 L C 2.011 178.830 176.870 -0.085 0.000 1.300 138 L CA 0.592 55.421 54.840 -0.018 0.000 1.050 138 L CB 0.430 42.471 42.059 -0.030 0.000 1.439 138 L HN 0.268 nan 8.230 nan 0.000 0.621 139 S N -1.893 113.764 115.700 -0.073 0.000 2.481 139 S HA 0.095 4.565 4.470 0.000 0.000 0.231 139 S C 0.854 175.455 174.600 0.002 0.000 0.996 139 S CA 0.010 58.144 58.200 -0.110 0.000 0.942 139 S CB -0.029 63.127 63.200 -0.072 0.000 0.768 139 S HN 0.239 nan 8.310 nan 0.000 0.520 140 S N 1.703 117.460 115.700 0.094 0.000 2.513 140 S HA 0.528 4.998 4.470 0.000 0.000 0.299 140 S C -0.298 174.366 174.600 0.107 0.000 1.087 140 S CA -0.781 57.492 58.200 0.122 0.000 1.012 140 S CB 1.759 64.979 63.200 0.033 0.000 1.044 140 S HN 0.362 nan 8.310 nan 0.000 0.485 141 S N 1.685 117.365 115.700 -0.034 0.000 2.626 141 S HA 0.353 4.823 4.470 0.000 0.000 0.303 141 S C 1.469 175.891 174.600 -0.296 0.000 1.256 141 S CA 0.611 58.593 58.200 -0.363 0.000 1.069 141 S CB -0.091 62.932 63.200 -0.296 0.000 0.807 141 S HN 1.381 nan 8.310 nan 0.000 0.500 142 G N 2.669 111.151 108.800 -0.530 0.000 2.234 142 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 142 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 142 G C -0.298 174.450 174.900 -0.254 0.000 0.997 142 G CA -0.130 44.776 45.100 -0.323 0.000 0.623 142 G HN 0.655 nan 8.290 nan 0.000 0.514 143 D N 1.366 121.616 120.400 -0.250 0.000 2.399 143 D HA 0.586 5.226 4.640 0.000 0.000 0.241 143 D C 0.557 176.836 176.300 -0.036 0.000 1.133 143 D CA 1.376 55.327 54.000 -0.081 0.000 0.890 143 D CB 1.390 42.179 40.800 -0.018 0.000 1.201 143 D HN 1.002 nan 8.370 nan 0.000 0.432 144 A N 0.953 123.838 122.820 0.108 0.000 2.486 144 A HA 0.673 4.993 4.320 0.000 0.000 0.300 144 A C -0.785 176.907 177.584 0.180 0.000 1.048 144 A CA -0.677 51.497 52.037 0.228 0.000 0.696 144 A CB 1.583 20.794 19.000 0.353 0.000 1.278 144 A HN 0.390 nan 8.150 nan 0.000 0.405 145 V N -0.968 119.063 119.914 0.196 0.000 3.049 145 V HA 0.928 5.048 4.120 0.000 0.000 0.309 145 V C -0.631 175.584 176.094 0.202 0.000 1.148 145 V CA -1.064 61.337 62.300 0.169 0.000 0.990 145 V CB 1.660 33.569 31.823 0.143 0.000 1.039 145 V HN 1.120 nan 8.190 nan 0.000 0.430 146 R N 1.774 122.382 120.500 0.180 0.000 2.486 146 R HA 0.719 5.059 4.340 0.000 0.000 0.286 146 R C -1.506 174.931 176.300 0.229 0.000 0.999 146 R CA -0.798 55.412 56.100 0.184 0.000 0.993 146 R CB 1.356 31.729 30.300 0.121 0.000 1.084 146 R HN 0.860 nan 8.270 nan 0.000 0.487 147 F N 4.739 124.701 119.950 0.020 0.000 3.094 147 F HA 0.421 4.948 4.527 0.000 0.000 0.385 147 F C 0.488 176.263 175.800 -0.041 0.000 1.231 147 F CA 0.640 58.616 58.000 -0.040 0.000 1.207 147 F CB 1.005 39.965 39.000 -0.067 0.000 1.703 147 F HN 0.829 nan 8.300 nan 0.000 0.610 148 G N 5.770 114.415 108.800 -0.258 0.000 2.583 148 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 148 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 148 G C -1.678 173.199 174.900 -0.038 0.000 1.203 148 G CA 0.058 45.045 45.100 -0.188 0.000 0.987 148 G HN 0.450 nan 8.290 nan 0.000 0.554 149 P HA 0.199 nan 4.420 nan 0.000 0.242 149 P C 0.686 178.020 177.300 0.057 0.000 1.197 149 P CA 1.780 64.894 63.100 0.023 0.000 0.765 149 P CB -0.265 31.444 31.700 0.016 0.000 0.936 150 V N -3.448 116.528 119.914 0.102 0.000 3.155 150 V HA 0.652 4.772 4.120 0.000 0.000 0.313 150 V C -0.900 175.314 176.094 0.200 0.000 1.162 150 V CA -1.417 60.965 62.300 0.137 0.000 1.048 150 V CB 2.475 34.373 31.823 0.125 0.000 1.092 150 V HN -0.103 nan 8.190 nan 0.000 0.447 151 E N 0.889 121.235 120.200 0.243 0.000 2.210 151 E HA 0.624 4.974 4.350 0.000 0.000 0.266 151 E C -1.656 175.127 176.600 0.305 0.000 0.883 151 E CA -0.842 55.733 56.400 0.293 0.000 0.761 151 E CB 2.028 31.947 29.700 0.365 0.000 1.156 151 E HN 0.790 nan 8.360 nan 0.000 0.412 152 L N 4.335 125.728 121.223 0.283 0.000 2.322 152 L HA 0.573 4.913 4.340 0.000 0.000 0.279 152 L C -0.619 176.477 176.870 0.378 0.000 1.036 152 L CA -0.918 54.080 54.840 0.264 0.000 0.807 152 L CB 0.942 43.082 42.059 0.135 0.000 1.226 152 L HN 0.520 nan 8.230 nan 0.000 0.433 153 F N 2.808 122.883 119.950 0.208 0.000 2.547 153 F HA 0.383 4.910 4.527 0.000 0.000 0.316 153 F C -1.214 174.692 175.800 0.177 0.000 1.121 153 F CA -0.797 57.314 58.000 0.185 0.000 0.911 153 F CB 1.509 40.685 39.000 0.293 0.000 1.179 153 F HN 0.305 nan 8.300 nan 0.000 0.443 154 Y N 9.372 129.261 120.300 -0.686 0.000 2.593 154 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 154 Y C -2.083 173.279 175.900 -0.897 0.000 0.986 154 Y CA -3.225 54.550 58.100 -0.541 0.000 1.262 154 Y CB 1.048 39.315 38.460 -0.322 0.000 1.098 154 Y HN 0.422 nan 8.280 nan 0.000 0.506 155 P HA 0.186 nan 4.420 nan 0.000 0.241 155 P C 0.322 177.185 177.300 -0.728 0.000 1.191 155 P CA 1.442 64.135 63.100 -0.678 0.000 0.771 155 P CB 0.525 32.219 31.700 -0.010 0.000 0.929 156 G N -0.221 107.779 108.800 -1.335 0.000 2.462 156 G HA2 0.164 4.124 3.960 0.000 0.000 0.685 156 G HA3 0.164 4.124 3.960 0.000 0.000 0.685 156 G C -0.729 173.911 174.900 -0.433 0.000 1.295 156 G CA -0.525 44.029 45.100 -0.910 0.000 0.941 156 G HN 0.283 nan 8.290 nan 0.000 0.554 157 A N -0.296 122.430 122.820 -0.156 0.000 2.511 157 A HA 0.863 5.183 4.320 0.000 0.000 0.242 157 A C 1.050 178.511 177.584 -0.206 0.000 1.069 157 A CA 1.972 53.951 52.037 -0.098 0.000 0.763 157 A CB 0.432 19.408 19.000 -0.040 0.000 1.001 157 A HN 2.663 nan 8.150 nan 0.000 0.498 158 A N 1.085 123.677 122.820 -0.380 0.000 1.905 158 A HA 0.413 4.733 4.320 0.000 0.000 0.173 158 A C 1.338 178.165 177.584 -1.262 0.000 1.379 158 A CA 0.714 52.228 52.037 -0.871 0.000 2.322 158 A CB -0.794 17.580 19.000 -1.043 0.000 2.641 158 A HN 1.110 nan 8.150 nan 0.000 1.109 159 H N 1.312 119.388 119.070 -1.656 0.000 2.352 159 H HA 0.063 4.619 4.556 0.000 0.000 0.299 159 H C 0.823 175.822 175.328 -0.548 0.000 1.097 159 H CA 2.292 57.617 56.048 -1.205 0.000 1.311 159 H CB 0.014 29.338 29.762 -0.730 0.000 1.377 159 H HN 0.637 nan 8.280 nan 0.000 0.504 160 S N -2.529 112.909 115.700 -0.437 0.000 2.651 160 S HA 0.235 4.705 4.470 0.000 0.000 0.279 160 S C 1.021 175.546 174.600 -0.125 0.000 1.148 160 S CA -0.239 57.818 58.200 -0.237 0.000 0.837 160 S CB 1.340 64.444 63.200 -0.159 0.000 1.138 160 S HN 0.350 nan 8.310 nan 0.000 0.478 161 T N -2.000 112.525 114.554 -0.048 0.000 3.055 161 T HA 0.014 4.364 4.350 0.000 0.000 0.265 161 T C 0.799 175.535 174.700 0.060 0.000 1.111 161 T CA 1.223 63.323 62.100 -0.001 0.000 1.118 161 T CB -0.642 68.210 68.868 -0.028 0.000 0.909 161 T HN 0.770 nan 8.240 nan 0.000 0.501 162 D N 1.367 121.776 120.400 0.014 0.000 2.398 162 D HA 0.010 4.650 4.640 0.000 0.000 0.210 162 D C 0.035 176.375 176.300 0.065 0.000 1.094 162 D CA -0.582 53.389 54.000 -0.048 0.000 0.839 162 D CB -0.905 39.859 40.800 -0.061 0.000 0.963 162 D HN 0.510 nan 8.370 nan 0.000 0.506 163 N N 1.295 120.071 118.700 0.125 0.000 2.412 163 N HA 0.079 4.819 4.740 0.000 0.000 0.258 163 N C -0.255 175.380 175.510 0.209 0.000 1.236 163 N CA 0.085 53.210 53.050 0.125 0.000 0.882 163 N CB 0.576 39.039 38.487 -0.040 0.000 1.066 163 N HN 0.160 nan 8.380 nan 0.000 0.465 164 L N 0.821 122.157 121.223 0.188 0.000 2.322 164 L HA 0.692 5.032 4.340 0.000 0.000 0.269 164 L C 0.218 177.214 176.870 0.209 0.000 1.012 164 L CA -1.590 53.373 54.840 0.205 0.000 0.815 164 L CB 1.631 43.785 42.059 0.158 0.000 1.295 164 L HN 0.551 nan 8.230 nan 0.000 0.438 165 V N -0.373 119.700 119.914 0.266 0.000 2.919 165 V HA 0.787 4.907 4.120 0.000 0.000 0.316 165 V C -0.540 175.723 176.094 0.281 0.000 1.077 165 V CA -0.644 61.813 62.300 0.261 0.000 0.977 165 V CB 2.109 34.093 31.823 0.268 0.000 1.039 165 V HN 0.441 nan 8.190 nan 0.000 0.441 166 V N 2.956 123.034 119.914 0.274 0.000 2.680 166 V HA 0.553 4.673 4.120 0.000 0.000 0.309 166 V C -1.212 174.961 176.094 0.132 0.000 1.052 166 V CA -0.503 61.925 62.300 0.213 0.000 0.908 166 V CB 1.692 33.624 31.823 0.183 0.000 1.001 166 V HN 0.979 nan 8.190 nan 0.000 0.431 167 Y N 2.842 123.086 120.300 -0.093 0.000 2.425 167 Y HA 0.691 5.242 4.550 0.000 0.000 0.344 167 Y C -0.581 175.294 175.900 -0.042 0.000 0.969 167 Y CA -0.761 57.222 58.100 -0.195 0.000 1.052 167 Y CB 2.180 40.293 38.460 -0.579 0.000 1.215 167 Y HN 0.401 nan 8.280 nan 0.000 0.451 168 V N 8.957 128.634 119.914 -0.394 0.000 2.311 168 V HA 0.237 4.357 4.120 0.000 0.000 0.275 168 V C -2.068 173.822 176.094 -0.341 0.000 1.022 168 V CA -1.592 60.567 62.300 -0.234 0.000 0.830 168 V CB 1.047 32.746 31.823 -0.208 0.000 1.012 168 V HN 0.757 nan 8.190 nan 0.000 0.452 169 P HA -0.163 nan 4.420 nan 0.000 0.214 169 P C 1.874 179.184 177.300 0.017 0.000 1.163 169 P CA 1.764 64.937 63.100 0.123 0.000 0.883 169 P CB 0.122 31.938 31.700 0.194 0.000 0.788 170 S N -1.330 114.364 115.700 -0.010 0.000 2.537 170 S HA 0.018 4.488 4.470 0.000 0.000 0.240 170 S C 1.521 176.085 174.600 -0.059 0.000 0.981 170 S CA 1.076 59.263 58.200 -0.023 0.000 0.948 170 S CB -0.957 62.227 63.200 -0.027 0.000 0.759 170 S HN 0.155 nan 8.310 nan 0.000 0.531 171 A N -0.405 122.349 122.820 -0.110 0.000 2.600 171 A HA 0.662 4.982 4.320 0.000 0.000 0.252 171 A C 1.000 178.526 177.584 -0.097 0.000 1.200 171 A CA 0.309 52.269 52.037 -0.128 0.000 0.981 171 A CB -0.111 18.764 19.000 -0.208 0.000 1.207 171 A HN 0.678 nan 8.150 nan 0.000 0.577 172 S N -0.582 115.010 115.700 -0.180 0.000 3.533 172 S HA -0.144 4.326 4.470 0.000 0.000 0.347 172 S C 0.124 174.615 174.600 -0.183 0.000 1.101 172 S CA 0.831 58.922 58.200 -0.181 0.000 1.009 172 S CB -1.860 61.398 63.200 0.096 0.000 0.916 172 S HN 0.709 nan 8.310 nan 0.000 0.496 173 V N 1.874 121.568 119.914 -0.366 0.000 2.383 173 V HA 0.514 4.634 4.120 0.000 0.000 0.275 173 V C 0.065 175.990 176.094 -0.281 0.000 1.036 173 V CA -0.576 61.620 62.300 -0.173 0.000 0.889 173 V CB 1.496 33.204 31.823 -0.192 0.000 0.985 173 V HN 0.389 nan 8.190 nan 0.000 0.459 174 L N 6.832 128.040 121.223 -0.025 0.000 2.276 174 L HA 0.468 4.808 4.340 0.000 0.000 0.286 174 L C -0.921 176.015 176.870 0.110 0.000 1.024 174 L CA -0.430 54.450 54.840 0.067 0.000 0.826 174 L CB 0.899 43.057 42.059 0.166 0.000 1.211 174 L HN 0.637 nan 8.230 nan 0.000 0.422 175 Y N 4.353 124.645 120.300 -0.013 0.000 2.454 175 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 175 Y C 1.100 177.018 175.900 0.030 0.000 0.970 175 Y CA -0.039 58.062 58.100 0.003 0.000 1.204 175 Y CB 1.446 39.901 38.460 -0.010 0.000 1.122 175 Y HN 0.758 nan 8.280 nan 0.000 0.514 176 G N 3.405 112.052 108.800 -0.256 0.000 2.712 176 G HA2 0.330 4.290 3.960 0.000 0.000 0.212 176 G HA3 0.330 4.290 3.960 0.000 0.000 0.212 176 G C 0.835 175.569 174.900 -0.277 0.000 1.142 176 G CA 0.371 45.372 45.100 -0.164 0.000 0.789 176 G HN 1.262 nan 8.290 nan 0.000 0.535 177 G N -0.810 107.571 108.800 -0.698 0.000 2.645 177 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 177 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 177 G C 0.860 175.619 174.900 -0.236 0.000 1.322 177 G CA 0.049 44.861 45.100 -0.480 0.000 0.898 177 G HN 0.643 nan 8.290 nan 0.000 0.573 178 C N 1.194 120.391 119.300 -0.172 0.000 2.546 178 C HA 0.479 4.939 4.460 0.000 0.000 0.275 178 C C 2.820 177.701 174.990 -0.182 0.000 1.393 178 C CA 1.029 59.893 59.018 -0.257 0.000 1.703 178 C CB -1.591 25.822 27.740 -0.545 0.000 1.710 178 C HN 1.135 nan 8.230 nan 0.000 0.581 179 A N -0.009 122.759 122.820 -0.086 0.000 2.081 179 A HA 0.261 4.581 4.320 0.000 0.000 0.214 179 A C 0.712 178.466 177.584 0.283 0.000 1.158 179 A CA 0.923 52.937 52.037 -0.039 0.000 0.724 179 A CB 0.004 18.913 19.000 -0.151 0.000 0.826 179 A HN 0.435 nan 8.150 nan 0.000 0.463 180 I N -0.062 120.636 120.570 0.214 0.000 2.377 180 I HA 0.307 4.477 4.170 0.000 0.000 0.293 180 I C -0.754 175.601 176.117 0.397 0.000 0.987 180 I CA -0.954 60.490 61.300 0.240 0.000 1.185 180 I CB 0.449 38.513 38.000 0.106 0.000 1.341 180 I HN 0.224 nan 8.210 nan 0.000 0.455 181 Y N 3.799 124.183 120.300 0.140 0.000 2.352 181 Y HA 0.249 4.799 4.550 0.000 0.000 0.326 181 Y C 0.973 176.960 175.900 0.147 0.000 1.166 181 Y CA -1.127 57.053 58.100 0.133 0.000 1.182 181 Y CB 1.765 40.292 38.460 0.111 0.000 1.216 181 Y HN 0.568 nan 8.280 nan 0.000 0.474 182 E N 1.158 121.498 120.200 0.234 0.000 2.391 182 E HA 0.009 4.359 4.350 0.000 0.000 0.255 182 E C 0.354 177.023 176.600 0.115 0.000 1.187 182 E CA -0.535 55.935 56.400 0.117 0.000 0.941 182 E CB 0.846 30.574 29.700 0.047 0.000 1.010 182 E HN 0.573 nan 8.360 nan 0.000 0.458 183 L N 2.098 123.280 121.223 -0.069 0.000 2.017 183 L HA -0.195 4.145 4.340 0.000 0.000 0.208 183 L C 2.376 179.090 176.870 -0.260 0.000 1.073 183 L CA 2.617 57.251 54.840 -0.342 0.000 0.745 183 L CB -0.896 41.013 42.059 -0.251 0.000 0.894 183 L HN 0.832 nan 8.230 nan 0.000 0.432 184 S N -1.112 114.547 115.700 -0.069 0.000 2.507 184 S HA -0.154 4.316 4.470 0.000 0.000 0.235 184 S C 1.378 176.023 174.600 0.075 0.000 0.988 184 S CA -0.022 58.175 58.200 -0.004 0.000 0.944 184 S CB -0.604 62.600 63.200 0.007 0.000 0.762 184 S HN 0.427 nan 8.310 nan 0.000 0.526 185 R N 2.124 122.714 120.500 0.150 0.000 2.248 185 R HA 0.203 4.543 4.340 0.000 0.000 0.328 185 R C 0.587 177.053 176.300 0.276 0.000 1.067 185 R CA 0.619 56.822 56.100 0.171 0.000 0.924 185 R CB 0.333 30.695 30.300 0.103 0.000 1.013 185 R HN 0.442 nan 8.270 nan 0.000 0.454 186 T N -0.897 113.756 114.554 0.164 0.000 3.044 186 T HA 0.117 4.467 4.350 0.000 0.000 0.260 186 T C 0.264 175.007 174.700 0.072 0.000 1.019 186 T CA -0.155 62.028 62.100 0.138 0.000 0.921 186 T CB 0.197 69.130 68.868 0.108 0.000 1.053 186 T HN 0.432 nan 8.240 nan 0.000 0.533 187 S N -0.242 115.505 115.700 0.078 0.000 2.599 187 S HA 0.830 5.300 4.470 0.000 0.000 0.294 187 S C 1.307 175.973 174.600 0.109 0.000 1.094 187 S CA -0.468 57.767 58.200 0.059 0.000 0.931 187 S CB 1.682 64.910 63.200 0.047 0.000 1.093 187 S HN 0.180 nan 8.310 nan 0.000 0.488 188 A N 1.802 124.677 122.820 0.091 0.000 1.898 188 A HA 0.464 4.784 4.320 0.000 0.000 0.216 188 A C 1.721 179.404 177.584 0.165 0.000 1.181 188 A CA 1.509 53.640 52.037 0.158 0.000 0.620 188 A CB -1.743 17.284 19.000 0.044 0.000 0.819 188 A HN 2.475 nan 8.150 nan 0.000 0.442 189 G N -0.604 108.245 108.800 0.082 0.000 2.528 189 G HA2 -0.325 3.635 3.960 0.000 0.000 0.262 189 G HA3 -0.325 3.635 3.960 0.000 0.000 0.262 189 G C 0.007 174.957 174.900 0.084 0.000 1.200 189 G CA 0.186 45.315 45.100 0.049 0.000 0.951 189 G HN 1.008 nan 8.290 nan 0.000 0.566 190 N N 0.206 118.944 118.700 0.064 0.000 2.442 190 N HA 0.414 5.154 4.740 0.000 0.000 0.265 190 N C 0.737 176.324 175.510 0.129 0.000 1.138 190 N CA 0.540 53.648 53.050 0.097 0.000 0.956 190 N CB 0.873 39.411 38.487 0.085 0.000 1.067 190 N HN 1.406 nan 8.380 nan 0.000 0.474 191 V N 1.251 121.239 119.914 0.124 0.000 3.070 191 V HA 0.475 4.595 4.120 0.000 0.000 0.355 191 V C 1.200 177.343 176.094 0.081 0.000 1.400 191 V CA 0.021 62.399 62.300 0.130 0.000 1.170 191 V CB -0.169 31.792 31.823 0.230 0.000 1.169 191 V HN 0.588 nan 8.190 nan 0.000 0.554 192 A N 0.509 123.375 122.820 0.077 0.000 1.908 192 A HA -0.165 4.155 4.320 0.000 0.000 0.218 192 A C 1.675 179.309 177.584 0.083 0.000 1.181 192 A CA 2.365 54.451 52.037 0.082 0.000 0.627 192 A CB -0.406 18.651 19.000 0.095 0.000 0.818 192 A HN 0.577 nan 8.150 nan 0.000 0.445 193 D N -0.486 119.966 120.400 0.086 0.000 2.328 193 D HA 0.392 5.032 4.640 0.000 0.000 0.221 193 D C 0.611 176.898 176.300 -0.021 0.000 1.072 193 D CA 0.698 54.762 54.000 0.107 0.000 0.850 193 D CB 0.160 41.142 40.800 0.304 0.000 0.922 193 D HN 0.455 nan 8.370 nan 0.000 0.516 194 A N 0.430 123.219 122.820 -0.052 0.000 2.256 194 A HA 0.347 4.667 4.320 0.000 0.000 0.318 194 A C -0.162 177.427 177.584 0.009 0.000 1.103 194 A CA -0.468 51.518 52.037 -0.084 0.000 0.860 194 A CB 1.129 20.125 19.000 -0.006 0.000 1.182 194 A HN -0.095 nan 8.150 nan 0.000 0.501 195 D N 1.099 121.506 120.400 0.012 0.000 2.438 195 D HA 0.359 4.999 4.640 0.000 0.000 0.257 195 D C 0.810 177.198 176.300 0.147 0.000 1.148 195 D CA -0.265 53.765 54.000 0.051 0.000 0.902 195 D CB 0.467 41.273 40.800 0.009 0.000 1.062 195 D HN 0.394 nan 8.370 nan 0.000 0.518 196 L N 2.267 123.595 121.223 0.176 0.000 2.042 196 L HA -0.161 4.179 4.340 0.000 0.000 0.210 196 L C 2.516 179.468 176.870 0.137 0.000 1.076 196 L CA 1.528 56.491 54.840 0.204 0.000 0.749 196 L CB -0.298 41.828 42.059 0.112 0.000 0.893 196 L HN 0.398 nan 8.230 nan 0.000 0.432 197 A N -0.592 122.278 122.820 0.083 0.000 1.940 197 A HA -0.186 4.134 4.320 0.000 0.000 0.219 197 A C 2.200 179.822 177.584 0.064 0.000 1.176 197 A CA 1.593 53.662 52.037 0.053 0.000 0.631 197 A CB -0.266 18.754 19.000 0.033 0.000 0.814 197 A HN 0.371 nan 8.150 nan 0.000 0.446 198 E N -1.680 118.567 120.200 0.079 0.000 2.318 198 E HA -0.089 4.261 4.350 0.000 0.000 0.193 198 E C 1.640 178.313 176.600 0.122 0.000 0.998 198 E CA -0.010 56.428 56.400 0.063 0.000 0.859 198 E CB -0.349 29.361 29.700 0.018 0.000 0.812 198 E HN 0.794 nan 8.360 nan 0.000 0.492 199 W N 3.428 124.697 121.300 -0.051 0.000 2.290 199 W HA -0.193 4.467 4.660 -0.000 0.000 0.328 199 W C -0.957 175.524 176.519 -0.064 0.000 1.272 199 W CA 2.000 59.308 57.345 -0.061 0.000 1.262 199 W CB -1.809 27.605 29.460 -0.077 0.000 1.151 199 W HN 0.094 nan 8.180 nan 0.000 0.473 200 P HA -0.158 nan 4.420 nan 0.000 0.217 200 P C 1.478 178.828 177.300 0.082 0.000 1.148 200 P CA 2.773 65.924 63.100 0.085 0.000 0.828 200 P CB -0.383 31.316 31.700 -0.002 0.000 0.783 201 T N -0.647 113.950 114.554 0.072 0.000 2.857 201 T HA -0.036 4.314 4.350 0.000 0.000 0.266 201 T C 2.138 176.860 174.700 0.036 0.000 1.048 201 T CA 1.404 63.527 62.100 0.038 0.000 1.139 201 T CB -0.605 68.273 68.868 0.017 0.000 0.874 201 T HN 0.141 nan 8.240 nan 0.000 0.455 202 S N 1.083 116.807 115.700 0.040 0.000 2.383 202 S HA 0.095 4.565 4.470 0.000 0.000 0.227 202 S C 2.017 176.665 174.600 0.080 0.000 1.026 202 S CA 0.648 58.848 58.200 0.000 0.000 0.981 202 S CB -0.319 62.833 63.200 -0.081 0.000 0.818 202 S HN 0.414 nan 8.310 nan 0.000 0.472 203 I N 1.153 121.804 120.570 0.134 0.000 2.315 203 I HA -0.138 4.032 4.170 0.000 0.000 0.248 203 I C 2.640 178.819 176.117 0.104 0.000 1.117 203 I CA 1.116 62.504 61.300 0.146 0.000 1.404 203 I CB -0.247 37.854 38.000 0.169 0.000 1.071 203 I HN 0.220 nan 8.210 nan 0.000 0.419 204 E N 1.369 121.615 120.200 0.076 0.000 2.110 204 E HA -0.187 4.163 4.350 0.000 0.000 0.193 204 E C 2.234 178.868 176.600 0.056 0.000 0.988 204 E CA 1.330 57.761 56.400 0.051 0.000 0.804 204 E CB -0.047 29.673 29.700 0.033 0.000 0.745 204 E HN 0.233 nan 8.360 nan 0.000 0.458 205 R N -0.194 120.355 120.500 0.082 0.000 2.120 205 R HA -0.079 4.261 4.340 0.000 0.000 0.234 205 R C 2.387 178.754 176.300 0.111 0.000 1.123 205 R CA 1.431 57.605 56.100 0.122 0.000 0.975 205 R CB -0.349 30.056 30.300 0.175 0.000 0.866 205 R HN 0.325 nan 8.270 nan 0.000 0.446 206 I N 0.350 121.007 120.570 0.145 0.000 2.202 206 I HA -0.267 3.903 4.170 0.000 0.000 0.242 206 I C 2.650 178.792 176.117 0.042 0.000 1.091 206 I CA 1.046 62.406 61.300 0.100 0.000 1.368 206 I CB -0.308 37.811 38.000 0.197 0.000 1.058 206 I HN 0.093 nan 8.210 nan 0.000 0.410 207 Q N 1.496 121.327 119.800 0.052 0.000 2.030 207 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 207 Q C 2.113 178.098 176.000 -0.024 0.000 0.986 207 Q CA 1.948 57.767 55.803 0.027 0.000 0.843 207 Q CB -0.348 28.406 28.738 0.027 0.000 0.904 207 Q HN 0.467 nan 8.270 nan 0.000 0.420 208 Q N -1.386 118.395 119.800 -0.031 0.000 2.291 208 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 208 Q C 1.946 177.864 176.000 -0.137 0.000 0.976 208 Q CA 1.250 57.018 55.803 -0.058 0.000 0.875 208 Q CB -0.129 28.596 28.738 -0.021 0.000 0.927 208 Q HN 0.588 nan 8.270 nan 0.000 0.450 209 H N -1.422 117.416 119.070 -0.386 0.000 2.486 209 H HA 0.014 4.570 4.556 0.000 0.000 0.287 209 H C -0.164 174.595 175.328 -0.949 0.000 1.010 209 H CA 0.631 56.226 56.048 -0.754 0.000 1.324 209 H CB 0.649 29.639 29.762 -1.288 0.000 1.446 209 H HN 0.174 nan 8.280 nan 0.000 0.537 210 Y N 0.315 120.407 120.300 -0.348 0.000 2.562 210 Y HA 0.268 4.818 4.550 0.000 0.000 0.363 210 Y C -2.007 173.783 175.900 -0.182 0.000 0.991 210 Y CA -1.967 55.886 58.100 -0.412 0.000 1.121 210 Y CB 1.122 39.285 38.460 -0.494 0.000 1.159 210 Y HN 0.165 nan 8.280 nan 0.000 0.651 211 P HA -0.043 nan 4.420 nan 0.000 0.241 211 P C 0.541 177.854 177.300 0.021 0.000 1.191 211 P CA 1.054 64.144 63.100 -0.017 0.000 0.771 211 P CB 0.536 32.203 31.700 -0.054 0.000 0.929 212 E N -0.503 119.729 120.200 0.052 0.000 2.451 212 E HA 0.262 4.612 4.350 0.000 0.000 0.194 212 E C 0.509 177.213 176.600 0.173 0.000 1.027 212 E CA -0.381 56.072 56.400 0.089 0.000 0.914 212 E CB -0.007 29.745 29.700 0.087 0.000 1.054 212 E HN 0.108 nan 8.360 nan 0.000 0.461 213 A N 1.190 124.141 122.820 0.218 0.000 2.488 213 A HA 0.078 4.398 4.320 0.000 0.000 0.249 213 A C 1.092 178.729 177.584 0.089 0.000 1.083 213 A CA 0.039 52.236 52.037 0.266 0.000 0.768 213 A CB 0.557 19.742 19.000 0.309 0.000 1.017 213 A HN 0.135 nan 8.150 nan 0.000 0.496 214 Q N 1.035 120.863 119.800 0.047 0.000 2.349 214 Q HA 0.274 4.614 4.340 0.000 0.000 0.209 214 Q C -1.052 174.637 176.000 -0.518 0.000 0.920 214 Q CA 0.670 56.339 55.803 -0.224 0.000 0.901 214 Q CB 0.308 28.934 28.738 -0.188 0.000 1.021 214 Q HN 0.773 nan 8.270 nan 0.000 0.519 215 F N -0.111 119.833 119.950 -0.011 0.000 2.547 215 F HA 0.495 5.022 4.527 0.000 0.000 0.316 215 F C -0.945 174.849 175.800 -0.008 0.000 1.121 215 F CA -1.148 56.843 58.000 -0.016 0.000 0.911 215 F CB 1.999 40.983 39.000 -0.025 0.000 1.179 215 F HN -0.385 nan 8.300 nan 0.000 0.443 216 V N 5.111 125.110 119.914 0.141 0.000 2.443 216 V HA 0.397 4.517 4.120 0.000 0.000 0.293 216 V C -0.464 175.660 176.094 0.049 0.000 1.021 216 V CA -0.640 61.713 62.300 0.089 0.000 0.848 216 V CB 1.575 33.436 31.823 0.062 0.000 0.998 216 V HN 0.462 nan 8.190 nan 0.000 0.424 217 I N 8.028 128.619 120.570 0.036 0.000 2.315 217 I HA 0.423 4.593 4.170 0.000 0.000 0.291 217 I C -2.028 174.005 176.117 -0.140 0.000 1.006 217 I CA -2.529 58.759 61.300 -0.021 0.000 1.265 217 I CB 1.505 39.563 38.000 0.097 0.000 1.387 217 I HN 0.379 nan 8.210 nan 0.000 0.475 218 P HA 0.198 nan 4.420 nan 0.000 0.281 218 P C 0.789 177.959 177.300 -0.218 0.000 1.264 218 P CA -0.341 62.692 63.100 -0.113 0.000 0.824 218 P CB 1.340 33.040 31.700 0.001 0.000 1.092 219 G N -0.268 108.385 108.800 -0.245 0.000 2.471 219 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 219 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 219 G C 0.440 174.973 174.900 -0.613 0.000 1.125 219 G CA 0.621 45.473 45.100 -0.412 0.000 0.775 219 G HN 0.618 nan 8.290 nan 0.000 0.548 220 H N -1.060 117.966 119.070 -0.074 0.000 2.966 220 H HA 0.494 5.050 4.556 0.000 0.000 0.347 220 H C 0.500 175.831 175.328 0.006 0.000 1.048 220 H CA -0.100 55.936 56.048 -0.020 0.000 1.295 220 H CB 1.532 31.253 29.762 -0.069 0.000 1.744 220 H HN 0.459 nan 8.280 nan 0.000 0.513 221 G N 1.561 110.458 108.800 0.162 0.000 2.466 221 G HA2 -0.140 3.820 3.960 0.000 0.000 0.316 221 G HA3 -0.140 3.820 3.960 0.000 0.000 0.316 221 G C -1.133 173.772 174.900 0.008 0.000 1.270 221 G CA -0.899 44.266 45.100 0.109 0.000 0.982 221 G HN 0.467 nan 8.290 nan 0.000 0.506 222 L N 1.111 122.279 121.223 -0.092 0.000 2.395 222 L HA 0.467 4.807 4.340 0.000 0.000 0.269 222 L C -1.763 174.901 176.870 -0.343 0.000 1.133 222 L CA -1.706 52.926 54.840 -0.346 0.000 0.812 222 L CB 0.745 42.688 42.059 -0.193 0.000 1.125 222 L HN 0.343 nan 8.230 nan 0.000 0.452 223 P HA 0.247 nan 4.420 nan 0.000 0.271 223 P C -0.196 177.029 177.300 -0.125 0.000 1.233 223 P CA -0.080 62.868 63.100 -0.253 0.000 0.789 223 P CB 0.841 32.400 31.700 -0.235 0.000 0.951 224 G N -1.039 107.730 108.800 -0.052 0.000 2.753 224 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 224 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 224 G C -0.947 173.933 174.900 -0.033 0.000 1.242 224 G CA -0.175 44.898 45.100 -0.045 0.000 0.810 224 G HN 0.669 nan 8.290 nan 0.000 0.515 225 G N -1.591 107.186 108.800 -0.039 0.000 3.209 225 G HA2 0.485 4.445 3.960 0.000 0.000 0.236 225 G HA3 0.485 4.445 3.960 0.000 0.000 0.236 225 G C 0.738 175.637 174.900 -0.000 0.000 1.329 225 G CA -0.711 44.363 45.100 -0.043 0.000 1.015 225 G HN 0.583 nan 8.290 nan 0.000 0.571 226 L N 0.529 121.756 121.223 0.007 0.000 2.551 226 L HA -0.076 4.264 4.340 0.000 0.000 0.230 226 L C 2.457 179.345 176.870 0.030 0.000 1.163 226 L CA 1.173 56.033 54.840 0.033 0.000 0.826 226 L CB -0.207 41.870 42.059 0.031 0.000 0.943 226 L HN 0.695 nan 8.230 nan 0.000 0.452 227 D N 0.741 121.148 120.400 0.011 0.000 2.158 227 D HA -0.238 4.402 4.640 0.000 0.000 0.197 227 D C 1.917 178.242 176.300 0.041 0.000 0.995 227 D CA 1.478 55.483 54.000 0.010 0.000 0.846 227 D CB 0.052 40.840 40.800 -0.020 0.000 0.941 227 D HN 0.157 nan 8.370 nan 0.000 0.456 228 L N 0.189 121.443 121.223 0.051 0.000 2.275 228 L HA 0.012 4.352 4.340 0.000 0.000 0.215 228 L C 2.359 179.307 176.870 0.130 0.000 1.119 228 L CA 0.747 55.650 54.840 0.105 0.000 0.790 228 L CB -0.547 41.565 42.059 0.089 0.000 0.919 228 L HN 0.209 nan 8.230 nan 0.000 0.443 229 L N -0.961 120.315 121.223 0.089 0.000 1.988 229 L HA -0.213 4.127 4.340 0.000 0.000 0.207 229 L C 2.496 179.388 176.870 0.037 0.000 1.071 229 L CA 1.370 56.254 54.840 0.073 0.000 0.744 229 L CB -0.820 41.281 42.059 0.071 0.000 0.893 229 L HN 0.202 nan 8.230 nan 0.000 0.433 230 K N -0.280 120.142 120.400 0.038 0.000 2.103 230 K HA -0.273 4.047 4.320 0.000 0.000 0.207 230 K C 2.233 178.830 176.600 -0.004 0.000 1.048 230 K CA 1.637 57.930 56.287 0.009 0.000 0.930 230 K CB -0.148 32.363 32.500 0.018 0.000 0.716 230 K HN 0.284 nan 8.250 nan 0.000 0.444 231 H N 0.099 119.146 119.070 -0.039 0.000 2.352 231 H HA -0.079 4.477 4.556 0.000 0.000 0.299 231 H C 1.536 176.807 175.328 -0.094 0.000 1.097 231 H CA 2.460 58.482 56.048 -0.043 0.000 1.311 231 H CB -0.309 29.448 29.762 -0.008 0.000 1.377 231 H HN 0.150 nan 8.280 nan 0.000 0.504 232 T N -0.679 113.716 114.554 -0.264 0.000 2.737 232 T HA -0.145 4.205 4.350 0.000 0.000 0.265 232 T C 1.980 176.337 174.700 -0.571 0.000 1.038 232 T CA 1.777 63.583 62.100 -0.490 0.000 1.144 232 T CB -0.608 68.084 68.868 -0.293 0.000 0.866 232 T HN 0.443 nan 8.240 nan 0.000 0.434 233 T N 2.905 117.247 114.554 -0.352 0.000 2.635 233 T HA -0.155 4.195 4.350 0.000 0.000 0.267 233 T C 2.004 176.511 174.700 -0.320 0.000 1.040 233 T CA 1.300 63.208 62.100 -0.318 0.000 1.156 233 T CB -0.544 68.234 68.868 -0.150 0.000 0.863 233 T HN 0.305 nan 8.240 nan 0.000 0.430 234 N N 0.821 119.371 118.700 -0.249 0.000 2.258 234 N HA -0.075 4.665 4.740 0.000 0.000 0.187 234 N C 1.753 177.109 175.510 -0.257 0.000 1.012 234 N CA 0.653 53.581 53.050 -0.203 0.000 0.870 234 N CB -0.466 37.946 38.487 -0.126 0.000 0.977 234 N HN 0.269 nan 8.380 nan 0.000 0.434 235 V N 0.093 119.770 119.914 -0.395 0.000 2.725 235 V HA 0.018 4.138 4.120 0.000 0.000 0.247 235 V C 1.358 177.233 176.094 -0.365 0.000 1.058 235 V CA 0.437 62.524 62.300 -0.355 0.000 1.080 235 V CB 0.053 31.637 31.823 -0.398 0.000 0.713 235 V HN -0.067 nan 8.190 nan 0.000 0.465 236 V N 0.000 119.587 119.914 -0.545 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 61.962 62.300 -0.564 0.000 1.235 236 V CB 0.000 31.248 31.823 -0.958 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556