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 1lvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 G N -0.396 108.406 108.800 0.004 0.000 2.788 2 G HA2 0.374 4.333 3.960 -0.000 0.000 0.686 2 G HA3 0.374 4.333 3.960 -0.000 0.000 0.686 2 G C -1.461 173.442 174.900 0.005 0.000 1.147 2 G CA -0.400 44.704 45.100 0.007 0.000 0.755 2 G HN 1.711 nan 8.290 nan 0.000 0.634 3 L N 2.620 123.842 121.223 -0.001 0.000 2.319 3 L HA 0.917 5.256 4.340 -0.000 0.000 0.281 3 L C 0.042 176.957 176.870 0.074 0.000 1.005 3 L CA -0.773 54.055 54.840 -0.020 0.000 0.828 3 L CB 1.156 43.118 42.059 -0.163 0.000 1.227 3 L HN 0.710 nan 8.230 nan 0.000 0.415 4 R N 3.048 123.648 120.500 0.166 0.000 2.744 4 R HA 0.426 4.766 4.340 -0.000 0.000 0.279 4 R C -1.068 175.482 176.300 0.417 0.000 0.977 4 R CA -1.265 54.989 56.100 0.256 0.000 0.906 4 R CB 1.799 32.188 30.300 0.149 0.000 1.197 4 R HN 0.392 nan 8.270 nan 0.000 0.463 5 K N 2.323 122.963 120.400 0.400 0.000 2.349 5 K HA 0.278 4.598 4.320 -0.000 0.000 0.288 5 K C -0.324 176.341 176.600 0.109 0.000 1.058 5 K CA 0.488 56.889 56.287 0.192 0.000 0.953 5 K CB 0.454 32.922 32.500 -0.053 0.000 0.997 5 K HN 0.478 nan 8.250 nan 0.000 0.477 6 M N 2.293 121.943 119.600 0.083 0.000 2.821 6 M HA 0.643 5.123 4.480 -0.000 0.000 0.304 6 M C -0.647 175.656 176.300 0.005 0.000 1.233 6 M CA -1.273 54.060 55.300 0.055 0.000 0.851 6 M CB 2.278 34.922 32.600 0.073 0.000 1.723 6 M HN 0.650 nan 8.290 nan 0.000 0.493 7 A N 0.617 123.443 122.820 0.009 0.000 2.380 7 A HA 0.626 4.945 4.320 -0.000 0.000 0.315 7 A C -1.124 176.469 177.584 0.016 0.000 1.101 7 A CA -0.742 51.279 52.037 -0.028 0.000 0.771 7 A CB 1.276 20.258 19.000 -0.029 0.000 1.287 7 A HN 0.795 nan 8.150 nan 0.000 0.436 8 Q N 0.943 120.750 119.800 0.012 0.000 2.354 8 Q HA 0.318 4.658 4.340 -0.000 0.000 0.244 8 Q C -2.197 173.905 176.000 0.171 0.000 0.969 8 Q CA -1.521 54.334 55.803 0.087 0.000 0.885 8 Q CB 0.159 28.962 28.738 0.109 0.000 1.241 8 Q HN 0.449 nan 8.270 nan 0.000 0.461 9 P HA -0.097 nan 4.420 nan 0.000 0.265 9 P C -0.088 177.301 177.300 0.149 0.000 1.187 9 P CA 0.394 63.566 63.100 0.120 0.000 0.766 9 P CB 0.554 32.293 31.700 0.064 0.000 0.820 10 S N 0.622 116.384 115.700 0.103 0.000 2.556 10 S HA 0.092 4.562 4.470 -0.000 0.000 0.216 10 S C 1.996 176.552 174.600 -0.073 0.000 0.970 10 S CA 0.296 58.501 58.200 0.008 0.000 0.912 10 S CB -0.733 62.519 63.200 0.087 0.000 0.790 10 S HN 0.502 nan 8.310 nan 0.000 0.504 11 G N 2.762 111.538 108.800 -0.039 0.000 2.469 11 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 11 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 11 G C 1.264 176.120 174.900 -0.073 0.000 1.136 11 G CA 1.039 46.114 45.100 -0.042 0.000 0.759 11 G HN 0.549 nan 8.290 nan 0.000 0.562 12 L N 0.105 121.258 121.223 -0.116 0.000 2.217 12 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 12 L C 2.795 179.589 176.870 -0.127 0.000 1.107 12 L CA 0.209 54.973 54.840 -0.127 0.000 0.783 12 L CB -0.183 41.780 42.059 -0.159 0.000 0.919 12 L HN 0.110 nan 8.230 nan 0.000 0.442 13 V N -0.751 119.047 119.914 -0.193 0.000 2.535 13 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 13 V C 2.206 178.279 176.094 -0.036 0.000 1.045 13 V CA 1.065 63.298 62.300 -0.112 0.000 1.058 13 V CB -0.364 31.278 31.823 -0.303 0.000 0.689 13 V HN 0.382 nan 8.190 nan 0.000 0.461 14 E N 0.647 120.825 120.200 -0.037 0.000 2.114 14 E HA -0.231 4.118 4.350 -0.000 0.000 0.199 14 E C -0.424 176.186 176.600 0.017 0.000 1.008 14 E CA 1.938 58.341 56.400 0.006 0.000 0.810 14 E CB -1.131 28.575 29.700 0.010 0.000 0.739 14 E HN 0.552 nan 8.360 nan 0.000 0.456 15 P HA -0.078 nan 4.420 nan 0.000 0.225 15 P C 0.438 177.751 177.300 0.022 0.000 1.148 15 P CA 0.925 64.026 63.100 0.002 0.000 0.779 15 P CB 0.125 31.800 31.700 -0.042 0.000 0.780 16 C N -1.595 117.708 119.300 0.006 0.000 2.696 16 C HA 0.178 4.638 4.460 -0.000 0.000 0.264 16 C C 1.017 176.062 174.990 0.092 0.000 1.288 16 C CA -0.418 58.609 59.018 0.014 0.000 1.717 16 C CB -0.987 26.696 27.740 -0.095 0.000 1.893 16 C HN 0.107 nan 8.230 nan 0.000 0.577 17 I N 2.873 123.492 120.570 0.081 0.000 2.416 17 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 17 I C 0.267 176.425 176.117 0.069 0.000 1.051 17 I CA 0.389 61.733 61.300 0.073 0.000 1.375 17 I CB 0.152 38.192 38.000 0.066 0.000 1.407 17 I HN 0.062 nan 8.210 nan 0.000 0.516 18 V N 4.435 124.364 119.914 0.025 0.000 3.040 18 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 18 V C -0.191 175.856 176.094 -0.079 0.000 1.115 18 V CA -1.268 61.001 62.300 -0.053 0.000 0.998 18 V CB 2.226 33.967 31.823 -0.136 0.000 1.042 18 V HN 0.797 nan 8.190 nan 0.000 0.433 19 R N 1.390 121.815 120.500 -0.125 0.000 2.265 19 R HA 0.740 5.079 4.340 -0.000 0.000 0.314 19 R C -1.550 174.685 176.300 -0.109 0.000 1.053 19 R CA -0.303 55.727 56.100 -0.116 0.000 0.931 19 R CB 1.454 31.669 30.300 -0.142 0.000 1.024 19 R HN 0.753 nan 8.270 nan 0.000 0.457 20 V N 4.258 124.136 119.914 -0.059 0.000 2.483 20 V HA 0.344 4.463 4.120 -0.000 0.000 0.297 20 V C -0.503 175.627 176.094 0.060 0.000 1.027 20 V CA -0.618 61.679 62.300 -0.004 0.000 0.855 20 V CB 1.696 33.507 31.823 -0.020 0.000 0.995 20 V HN 0.994 nan 8.190 nan 0.000 0.424 21 S N 4.135 119.913 115.700 0.130 0.000 2.638 21 S HA 0.904 5.373 4.470 -0.000 0.000 0.302 21 S C -1.251 173.491 174.600 0.237 0.000 1.096 21 S CA -0.776 57.509 58.200 0.141 0.000 0.953 21 S CB 2.396 65.647 63.200 0.085 0.000 1.107 21 S HN 0.934 nan 8.310 nan 0.000 0.503 22 Y N 0.034 120.334 120.300 -0.000 0.000 2.264 22 Y HA 0.478 5.028 4.550 -0.001 0.000 0.315 22 Y C 0.309 176.146 175.900 -0.105 0.000 1.262 22 Y CA 0.550 58.568 58.100 -0.137 0.000 1.176 22 Y CB 0.492 38.797 38.460 -0.258 0.000 1.283 22 Y HN 1.634 nan 8.280 nan 0.000 0.405 23 G N 4.534 113.099 108.800 -0.391 0.000 2.527 23 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.268 23 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.268 23 G C 0.310 175.167 174.900 -0.072 0.000 1.175 23 G CA 0.431 45.407 45.100 -0.208 0.000 0.962 23 G HN 0.714 nan 8.290 nan 0.000 0.560 24 N N 2.305 120.999 118.700 -0.010 0.000 2.336 24 N HA 0.069 4.809 4.740 -0.000 0.000 0.189 24 N C 0.018 175.552 175.510 0.040 0.000 1.113 24 N CA 0.251 53.307 53.050 0.010 0.000 0.858 24 N CB -0.084 38.411 38.487 0.014 0.000 0.970 24 N HN 0.473 nan 8.380 nan 0.000 0.471 25 N N 0.749 119.489 118.700 0.067 0.000 2.438 25 N HA 0.256 4.996 4.740 -0.000 0.000 0.282 25 N C -0.598 174.956 175.510 0.073 0.000 1.037 25 N CA -0.169 52.934 53.050 0.088 0.000 0.942 25 N CB 2.500 41.068 38.487 0.134 0.000 1.136 25 N HN -0.257 nan 8.380 nan 0.000 0.481 26 V N 3.119 123.059 119.914 0.043 0.000 2.577 26 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 26 V C -0.232 175.845 176.094 -0.027 0.000 1.042 26 V CA -0.735 61.568 62.300 0.004 0.000 0.872 26 V CB 1.239 33.045 31.823 -0.028 0.000 0.998 26 V HN 0.565 nan 8.190 nan 0.000 0.423 27 L N 2.719 123.918 121.223 -0.039 0.000 2.598 27 L HA 0.759 5.098 4.340 -0.000 0.000 0.246 27 L C -0.632 176.200 176.870 -0.064 0.000 1.124 27 L CA -0.832 53.976 54.840 -0.053 0.000 1.019 27 L CB 1.169 43.199 42.059 -0.048 0.000 1.583 27 L HN 0.367 nan 8.230 nan 0.000 0.386 28 N N -0.690 117.981 118.700 -0.048 0.000 2.443 28 N HA 0.758 5.497 4.740 -0.000 0.000 0.293 28 N C -0.796 174.690 175.510 -0.040 0.000 1.159 28 N CA -0.097 52.934 53.050 -0.031 0.000 0.904 28 N CB 2.084 40.581 38.487 0.018 0.000 1.214 28 N HN 0.977 nan 8.380 nan 0.000 0.513 29 G N -0.152 108.631 108.800 -0.029 0.000 2.642 29 G HA2 0.543 4.502 3.960 -0.000 0.000 0.293 29 G HA3 0.543 4.502 3.960 -0.000 0.000 0.293 29 G C -1.667 173.239 174.900 0.009 0.000 1.341 29 G CA -0.390 44.693 45.100 -0.029 0.000 0.916 29 G HN 0.351 nan 8.290 nan 0.000 0.474 30 L N 0.650 121.885 121.223 0.019 0.000 2.305 30 L HA 0.728 5.068 4.340 -0.000 0.000 0.284 30 L C -1.407 175.482 176.870 0.032 0.000 1.013 30 L CA -1.083 53.744 54.840 -0.022 0.000 0.819 30 L CB 1.314 43.293 42.059 -0.134 0.000 1.227 30 L HN 0.566 nan 8.230 nan 0.000 0.417 31 W N 7.995 129.193 121.300 -0.170 0.000 2.283 31 W HA 0.622 5.282 4.660 -0.000 0.000 0.317 31 W C -1.880 174.544 176.519 -0.158 0.000 1.042 31 W CA -1.275 55.987 57.345 -0.138 0.000 1.348 31 W CB 0.582 29.981 29.460 -0.100 0.000 1.216 31 W HN 0.368 nan 8.180 nan 0.000 0.404 32 L N 7.547 128.732 121.223 -0.062 0.000 2.385 32 L HA 0.708 5.047 4.340 -0.000 0.000 0.273 32 L C 1.059 177.878 176.870 -0.085 0.000 0.990 32 L CA -0.469 54.255 54.840 -0.192 0.000 0.821 32 L CB 1.519 43.450 42.059 -0.214 0.000 1.279 32 L HN 0.745 nan 8.230 nan 0.000 0.412 33 G N 2.806 111.518 108.800 -0.146 0.000 2.596 33 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.295 33 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.295 33 G C 0.211 175.121 174.900 0.017 0.000 1.240 33 G CA 0.543 45.609 45.100 -0.057 0.000 0.985 33 G HN 0.942 nan 8.290 nan 0.000 0.555 34 D N 1.510 121.974 120.400 0.107 0.000 2.491 34 D HA 0.282 4.921 4.640 -0.000 0.000 0.228 34 D C 0.392 176.803 176.300 0.186 0.000 1.183 34 D CA 0.367 54.487 54.000 0.200 0.000 0.827 34 D CB 0.084 40.957 40.800 0.122 0.000 0.989 34 D HN 0.693 nan 8.370 nan 0.000 0.494 35 E N -0.474 119.848 120.200 0.203 0.000 2.288 35 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 35 E C -1.147 175.560 176.600 0.178 0.000 0.885 35 E CA -1.182 55.296 56.400 0.129 0.000 0.767 35 E CB 3.096 32.837 29.700 0.068 0.000 1.220 35 E HN -0.129 nan 8.360 nan 0.000 0.427 36 V N 3.673 123.614 119.914 0.045 0.000 2.483 36 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 36 V C -0.426 175.644 176.094 -0.040 0.000 1.027 36 V CA -0.576 61.725 62.300 0.002 0.000 0.855 36 V CB 1.299 33.048 31.823 -0.124 0.000 0.995 36 V HN 0.534 nan 8.190 nan 0.000 0.424 37 I N 5.136 125.706 120.570 -0.001 0.000 2.412 37 I HA 0.767 4.937 4.170 -0.000 0.000 0.296 37 I C -0.031 176.077 176.117 -0.016 0.000 0.987 37 I CA -0.417 60.889 61.300 0.011 0.000 1.180 37 I CB 1.652 39.732 38.000 0.133 0.000 1.340 37 I HN 0.831 nan 8.210 nan 0.000 0.455 38 C N 3.878 123.131 119.300 -0.078 0.000 3.321 38 C HA 0.605 5.065 4.460 -0.000 0.000 0.329 38 C C -3.058 171.788 174.990 -0.240 0.000 1.394 38 C CA -2.119 56.812 59.018 -0.145 0.000 1.291 38 C CB 1.654 29.311 27.740 -0.139 0.000 1.606 38 C HN 0.420 nan 8.230 nan 0.000 0.463 39 P HA 0.230 nan 4.420 nan 0.000 0.267 39 P C 0.700 177.768 177.300 -0.386 0.000 1.205 39 P CA 0.098 62.778 63.100 -0.700 0.000 0.765 39 P CB 0.431 31.405 31.700 -1.210 0.000 0.828 40 R N 4.491 124.902 120.500 -0.148 0.000 2.237 40 R HA -0.153 4.187 4.340 -0.000 0.000 0.219 40 R C 1.612 178.012 176.300 0.167 0.000 1.080 40 R CA 1.147 57.258 56.100 0.018 0.000 0.995 40 R CB -0.934 29.337 30.300 -0.049 0.000 0.875 40 R HN 0.615 nan 8.270 nan 0.000 0.462 41 H N -0.030 119.128 119.070 0.146 0.000 2.560 41 H HA -0.008 4.548 4.556 -0.001 0.000 0.283 41 H C 1.625 177.027 175.328 0.124 0.000 1.028 41 H CA 0.868 57.054 56.048 0.229 0.000 1.221 41 H CB -0.051 29.814 29.762 0.172 0.000 1.363 41 H HN 0.183 nan 8.280 nan 0.000 0.594 42 V N 1.270 121.171 119.914 -0.022 0.000 2.913 42 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 42 V C 2.079 178.229 176.094 0.093 0.000 1.098 42 V CA 0.994 63.327 62.300 0.055 0.000 1.121 42 V CB -0.761 31.077 31.823 0.025 0.000 0.714 42 V HN 0.531 nan 8.190 nan 0.000 0.487 43 I N 0.413 121.010 120.570 0.045 0.000 3.419 43 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 43 I C 1.370 177.470 176.117 -0.029 0.000 1.268 43 I CA 0.466 61.647 61.300 -0.199 0.000 1.414 43 I CB -0.225 37.697 38.000 -0.131 0.000 1.074 43 I HN 0.372 nan 8.210 nan 0.000 0.457 44 A N 0.717 123.575 122.820 0.063 0.000 2.545 44 A HA 0.053 4.373 4.320 -0.000 0.000 0.253 44 A C 1.542 179.159 177.584 0.054 0.000 1.074 44 A CA 0.749 52.790 52.037 0.007 0.000 0.760 44 A CB 0.103 19.105 19.000 0.004 0.000 1.005 44 A HN 0.563 nan 8.150 nan 0.000 0.506 45 S N 1.168 116.885 115.700 0.029 0.000 2.428 45 S HA -0.018 4.451 4.470 -0.000 0.000 0.230 45 S C 0.366 174.974 174.600 0.014 0.000 1.014 45 S CA 1.078 59.303 58.200 0.042 0.000 0.957 45 S CB 0.026 63.241 63.200 0.025 0.000 0.784 45 S HN 0.745 nan 8.310 nan 0.000 0.499 46 D N 1.079 121.474 120.400 -0.008 0.000 2.478 46 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 46 D C 0.330 176.617 176.300 -0.022 0.000 1.364 46 D CA -0.170 53.823 54.000 -0.012 0.000 0.987 46 D CB 1.635 42.424 40.800 -0.019 0.000 1.328 46 D HN 0.150 nan 8.370 nan 0.000 0.584 47 T N -0.574 113.975 114.554 -0.008 0.000 3.169 47 T HA 0.004 4.354 4.350 -0.000 0.000 0.250 47 T C 1.359 176.046 174.700 -0.022 0.000 1.111 47 T CA 0.774 62.863 62.100 -0.018 0.000 1.010 47 T CB -0.240 68.624 68.868 -0.006 0.000 0.984 47 T HN 0.339 nan 8.240 nan 0.000 0.537 48 T N -1.510 113.034 114.554 -0.017 0.000 3.040 48 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 48 T C 0.691 175.381 174.700 -0.018 0.000 1.058 48 T CA -0.592 61.499 62.100 -0.014 0.000 0.988 48 T CB 0.231 69.095 68.868 -0.006 0.000 0.993 48 T HN 0.318 nan 8.240 nan 0.000 0.519 49 R N 0.219 120.703 120.500 -0.026 0.000 2.888 49 R HA 0.664 5.004 4.340 -0.000 0.000 0.266 49 R C -0.923 175.353 176.300 -0.041 0.000 1.020 49 R CA -1.000 55.083 56.100 -0.028 0.000 0.963 49 R CB 1.996 32.280 30.300 -0.027 0.000 1.197 49 R HN -0.000 nan 8.270 nan 0.000 0.481 50 V N 2.833 122.726 119.914 -0.035 0.000 2.752 50 V HA -0.072 4.048 4.120 -0.000 0.000 0.306 50 V C 0.464 176.509 176.094 -0.082 0.000 1.099 50 V CA 0.983 63.258 62.300 -0.042 0.000 1.240 50 V CB -0.040 31.766 31.823 -0.027 0.000 0.887 50 V HN 0.468 nan 8.190 nan 0.000 0.499 51 I N 4.634 125.126 120.570 -0.129 0.000 2.392 51 I HA 0.325 4.494 4.170 -0.000 0.000 0.295 51 I C 0.340 176.284 176.117 -0.288 0.000 0.985 51 I CA -0.254 60.877 61.300 -0.283 0.000 1.221 51 I CB 1.211 38.875 38.000 -0.561 0.000 1.366 51 I HN 0.548 nan 8.210 nan 0.000 0.467 52 N N 5.371 123.919 118.700 -0.254 0.000 2.546 52 N HA 0.167 4.907 4.740 -0.000 0.000 0.238 52 N C 0.191 175.611 175.510 -0.150 0.000 0.984 52 N CA -0.177 52.796 53.050 -0.129 0.000 0.935 52 N CB 0.609 39.061 38.487 -0.058 0.000 1.122 52 N HN 0.448 nan 8.380 nan 0.000 0.510 53 Y N 1.354 121.648 120.300 -0.009 0.000 2.352 53 Y HA -0.091 4.458 4.550 -0.000 0.000 0.292 53 Y C 2.287 178.292 175.900 0.175 0.000 1.136 53 Y CA 0.981 59.092 58.100 0.017 0.000 1.227 53 Y CB 0.224 38.525 38.460 -0.266 0.000 0.991 53 Y HN 0.607 nan 8.280 nan 0.000 0.545 54 E N 0.768 121.106 120.200 0.231 0.000 2.051 54 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 54 E C 1.497 178.178 176.600 0.135 0.000 0.991 54 E CA 1.589 58.107 56.400 0.196 0.000 0.799 54 E CB -0.299 29.470 29.700 0.114 0.000 0.748 54 E HN 0.631 nan 8.360 nan 0.000 0.449 55 N N -0.117 118.631 118.700 0.079 0.000 2.120 55 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 55 N C 1.731 177.268 175.510 0.046 0.000 1.024 55 N CA 0.949 54.026 53.050 0.044 0.000 0.852 55 N CB 0.019 38.513 38.487 0.012 0.000 1.003 55 N HN 0.178 nan 8.380 nan 0.000 0.424 56 E N 0.709 120.943 120.200 0.056 0.000 2.150 56 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 56 E C 1.855 178.488 176.600 0.056 0.000 0.985 56 E CA 0.708 57.136 56.400 0.046 0.000 0.814 56 E CB -0.163 29.552 29.700 0.024 0.000 0.752 56 E HN 0.336 nan 8.360 nan 0.000 0.466 57 M N 0.954 120.623 119.600 0.116 0.000 2.099 57 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 57 M C 2.139 178.429 176.300 -0.016 0.000 1.067 57 M CA 1.433 56.720 55.300 -0.022 0.000 1.124 57 M CB -0.496 32.062 32.600 -0.071 0.000 1.353 57 M HN -0.148 nan 8.290 nan 0.000 0.410 58 S N 0.221 115.935 115.700 0.024 0.000 2.387 58 S HA -0.121 4.348 4.470 -0.000 0.000 0.230 58 S C 1.704 176.313 174.600 0.015 0.000 1.035 58 S CA 1.646 59.856 58.200 0.017 0.000 1.014 58 S CB -0.731 62.485 63.200 0.026 0.000 0.836 58 S HN 0.762 nan 8.310 nan 0.000 0.466 59 S N 0.433 116.145 115.700 0.020 0.000 2.614 59 S HA 0.271 4.740 4.470 -0.000 0.000 0.230 59 S C 0.240 174.859 174.600 0.031 0.000 0.952 59 S CA -0.480 57.734 58.200 0.024 0.000 0.949 59 S CB -0.225 62.990 63.200 0.024 0.000 0.786 59 S HN 0.183 nan 8.310 nan 0.000 0.478 60 V N 2.452 122.379 119.914 0.021 0.000 2.715 60 V HA 0.349 4.469 4.120 -0.000 0.000 0.299 60 V C -0.086 176.031 176.094 0.038 0.000 1.054 60 V CA -0.170 62.149 62.300 0.032 0.000 1.077 60 V CB 0.663 32.480 31.823 -0.010 0.000 0.972 60 V HN 0.512 nan 8.190 nan 0.000 0.484 61 R N 6.172 126.677 120.500 0.010 0.000 2.388 61 R HA 0.352 4.691 4.340 -0.000 0.000 0.314 61 R C 0.803 177.060 176.300 -0.071 0.000 0.959 61 R CA -0.605 55.463 56.100 -0.053 0.000 0.851 61 R CB 1.402 31.581 30.300 -0.202 0.000 1.168 61 R HN 0.743 nan 8.270 nan 0.000 0.472 62 L N 2.807 124.096 121.223 0.110 0.000 2.089 62 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 62 L C 2.439 179.425 176.870 0.193 0.000 1.079 62 L CA 1.557 56.551 54.840 0.256 0.000 0.758 62 L CB -0.633 41.549 42.059 0.205 0.000 0.891 62 L HN 0.728 nan 8.230 nan 0.000 0.433 63 H N -1.107 118.028 119.070 0.108 0.000 2.543 63 H HA -0.081 4.475 4.556 -0.001 0.000 0.286 63 H C 1.310 176.648 175.328 0.017 0.000 1.037 63 H CA 0.966 57.050 56.048 0.059 0.000 1.250 63 H CB -0.355 29.414 29.762 0.011 0.000 1.373 63 H HN 0.372 nan 8.280 nan 0.000 0.580 64 N N 0.469 118.854 118.700 -0.525 0.000 2.446 64 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 64 N C -0.114 175.220 175.510 -0.293 0.000 1.054 64 N CA 0.071 52.804 53.050 -0.528 0.000 0.905 64 N CB -0.140 37.819 38.487 -0.881 0.000 0.973 64 N HN 0.197 nan 8.380 nan 0.000 0.448 65 F N 0.189 120.160 119.950 0.034 0.000 2.410 65 F HA 0.178 4.705 4.527 -0.000 0.000 0.334 65 F C 1.084 176.925 175.800 0.068 0.000 1.134 65 F CA -0.256 57.818 58.000 0.123 0.000 1.227 65 F CB 0.997 40.064 39.000 0.112 0.000 1.194 65 F HN -0.284 nan 8.300 nan 0.000 0.571 66 S N 2.240 118.126 115.700 0.309 0.000 2.672 66 S HA 0.689 5.158 4.470 -0.000 0.000 0.291 66 S C -1.524 173.176 174.600 0.165 0.000 1.145 66 S CA -0.571 57.785 58.200 0.260 0.000 1.013 66 S CB 0.973 64.329 63.200 0.261 0.000 1.017 66 S HN 0.365 nan 8.310 nan 0.000 0.487 67 V N 4.844 124.807 119.914 0.082 0.000 2.483 67 V HA 0.805 4.924 4.120 -0.000 0.000 0.297 67 V C -0.373 175.546 176.094 -0.292 0.000 1.027 67 V CA -0.436 61.790 62.300 -0.124 0.000 0.855 67 V CB 1.548 33.257 31.823 -0.191 0.000 0.995 67 V HN 1.021 nan 8.190 nan 0.000 0.424 68 S N 3.750 119.193 115.700 -0.429 0.000 2.607 68 S HA 0.795 5.265 4.470 -0.000 0.000 0.273 68 S C -1.172 173.171 174.600 -0.427 0.000 1.148 68 S CA -1.013 56.816 58.200 -0.619 0.000 0.833 68 S CB 2.580 65.035 63.200 -1.243 0.000 1.130 68 S HN 0.608 nan 8.310 nan 0.000 0.470 69 K N 1.031 121.217 120.400 -0.356 0.000 2.471 69 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 69 K C -0.273 176.250 176.600 -0.128 0.000 0.938 69 K CA -0.446 55.741 56.287 -0.166 0.000 0.796 69 K CB 0.647 33.129 32.500 -0.029 0.000 1.161 69 K HN 0.853 nan 8.250 nan 0.000 0.425 70 N N 2.046 120.697 118.700 -0.083 0.000 1.191 70 N HA -0.325 4.415 4.740 -0.000 0.000 0.120 70 N C -0.043 175.412 175.510 -0.092 0.000 0.826 70 N CA 1.095 54.118 53.050 -0.046 0.000 0.876 70 N CB -0.878 37.607 38.487 -0.003 0.000 1.050 70 N HN 0.765 nan 8.380 nan 0.000 0.603 71 N N 0.792 119.473 118.700 -0.031 0.000 2.251 71 N HA 0.217 4.957 4.740 -0.000 0.000 0.217 71 N C -1.163 174.388 175.510 0.068 0.000 1.124 71 N CA 0.058 53.118 53.050 0.017 0.000 0.843 71 N CB 0.276 38.828 38.487 0.109 0.000 1.024 71 N HN 0.309 nan 8.380 nan 0.000 0.501 72 V N 2.090 121.971 119.914 -0.056 0.000 2.383 72 V HA 0.353 4.472 4.120 -0.000 0.000 0.275 72 V C 0.012 176.027 176.094 -0.131 0.000 1.036 72 V CA -0.567 61.750 62.300 0.027 0.000 0.889 72 V CB 0.013 31.846 31.823 0.018 0.000 0.985 72 V HN 0.002 nan 8.190 nan 0.000 0.459 73 F N 4.544 124.460 119.950 -0.058 0.000 2.380 73 F HA 0.657 5.184 4.527 -0.000 0.000 0.321 73 F C 0.288 176.016 175.800 -0.120 0.000 1.103 73 F CA -0.684 57.263 58.000 -0.089 0.000 1.067 73 F CB 1.101 40.070 39.000 -0.053 0.000 1.265 73 F HN 0.212 nan 8.300 nan 0.000 0.517 74 L N 0.654 121.868 121.223 -0.015 0.000 2.341 74 L HA 0.652 4.991 4.340 -0.000 0.000 0.267 74 L C 0.159 177.016 176.870 -0.022 0.000 1.009 74 L CA -1.065 53.715 54.840 -0.099 0.000 0.819 74 L CB 1.888 43.748 42.059 -0.331 0.000 1.323 74 L HN 0.698 nan 8.230 nan 0.000 0.425 75 G N 0.785 109.577 108.800 -0.013 0.000 2.353 75 G HA2 0.488 4.448 3.960 -0.000 0.000 0.284 75 G HA3 0.488 4.448 3.960 -0.000 0.000 0.284 75 G C -0.583 174.311 174.900 -0.010 0.000 1.172 75 G CA -0.312 44.796 45.100 0.014 0.000 0.854 75 G HN 0.268 nan 8.290 nan 0.000 0.485 76 V N 3.620 123.541 119.914 0.012 0.000 2.385 76 V HA 0.122 4.242 4.120 -0.000 0.000 0.269 76 V C 1.370 177.469 176.094 0.007 0.000 1.043 76 V CA -0.221 62.065 62.300 -0.024 0.000 0.906 76 V CB 1.089 32.903 31.823 -0.015 0.000 0.995 76 V HN 0.764 nan 8.190 nan 0.000 0.467 77 V N 2.173 122.079 119.914 -0.013 0.000 3.174 77 V HA 0.327 4.447 4.120 -0.000 0.000 0.254 77 V C 0.701 176.794 176.094 -0.001 0.000 1.120 77 V CA 1.068 63.371 62.300 0.005 0.000 1.114 77 V CB 0.239 32.066 31.823 0.006 0.000 0.756 77 V HN 0.897 nan 8.190 nan 0.000 0.467 78 S N -1.050 114.631 115.700 -0.032 0.000 2.595 78 S HA 0.849 5.318 4.470 -0.000 0.000 0.270 78 S C -0.901 173.643 174.600 -0.093 0.000 1.145 78 S CA -0.145 58.032 58.200 -0.037 0.000 0.825 78 S CB 1.369 64.550 63.200 -0.031 0.000 1.107 78 S HN 1.825 nan 8.310 nan 0.000 0.461 79 A N 1.255 124.019 122.820 -0.094 0.000 2.459 79 A HA 0.927 5.247 4.320 -0.000 0.000 0.296 79 A C -0.569 176.914 177.584 -0.170 0.000 1.039 79 A CA -0.864 51.077 52.037 -0.159 0.000 0.698 79 A CB 1.407 20.312 19.000 -0.157 0.000 1.261 79 A HN 1.352 nan 8.150 nan 0.000 0.405 80 R N 1.361 121.753 120.500 -0.181 0.000 2.739 80 R HA 0.617 4.956 4.340 -0.000 0.000 0.271 80 R C -1.816 174.407 176.300 -0.128 0.000 1.010 80 R CA -0.736 55.253 56.100 -0.185 0.000 0.897 80 R CB 1.043 31.289 30.300 -0.089 0.000 1.236 80 R HN 0.591 nan 8.270 nan 0.000 0.466 81 Y N 0.847 121.119 120.300 -0.047 0.000 2.310 81 Y HA 0.297 4.846 4.550 -0.001 0.000 0.326 81 Y C 0.385 176.238 175.900 -0.079 0.000 1.151 81 Y CA -0.616 57.441 58.100 -0.071 0.000 1.195 81 Y CB 1.730 40.146 38.460 -0.073 0.000 1.210 81 Y HN 0.460 nan 8.280 nan 0.000 0.483 82 K N 2.986 123.429 120.400 0.071 0.000 2.626 82 K HA 0.458 4.777 4.320 -0.000 0.000 0.223 82 K C 0.297 176.855 176.600 -0.070 0.000 0.992 82 K CA 0.191 56.471 56.287 -0.013 0.000 1.024 82 K CB 0.266 32.743 32.500 -0.037 0.000 1.225 82 K HN 0.941 nan 8.250 nan 0.000 0.498 83 G N 1.228 109.973 108.800 -0.092 0.000 2.556 83 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.283 83 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.283 83 G C 0.596 175.357 174.900 -0.232 0.000 1.177 83 G CA 0.261 45.265 45.100 -0.160 0.000 0.978 83 G HN 0.927 nan 8.290 nan 0.000 0.554 84 V N -0.928 118.831 119.914 -0.258 0.000 3.623 84 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 84 V C 0.645 176.669 176.094 -0.117 0.000 1.248 84 V CA 1.058 63.185 62.300 -0.289 0.000 1.156 84 V CB -0.445 31.168 31.823 -0.351 0.000 0.870 84 V HN 0.530 nan 8.190 nan 0.000 0.453 85 N N 1.579 120.219 118.700 -0.100 0.000 2.509 85 N HA 0.546 5.286 4.740 -0.000 0.000 0.287 85 N C -0.921 174.589 175.510 -0.000 0.000 1.121 85 N CA -0.412 52.606 53.050 -0.054 0.000 0.977 85 N CB 2.086 40.519 38.487 -0.089 0.000 1.167 85 N HN 0.299 nan 8.380 nan 0.000 0.476 86 L N 2.105 123.326 121.223 -0.002 0.000 2.275 86 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 86 L C -1.016 175.819 176.870 -0.057 0.000 1.046 86 L CA -0.554 54.302 54.840 0.026 0.000 0.805 86 L CB 1.056 43.117 42.059 0.004 0.000 1.193 86 L HN 0.230 nan 8.230 nan 0.000 0.426 87 V N 6.635 126.507 119.914 -0.070 0.000 2.417 87 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 87 V C -0.145 175.859 176.094 -0.150 0.000 1.024 87 V CA -0.596 61.651 62.300 -0.088 0.000 0.861 87 V CB 1.479 33.271 31.823 -0.053 0.000 0.985 87 V HN 0.578 nan 8.190 nan 0.000 0.436 88 L N 4.994 126.111 121.223 -0.178 0.000 2.325 88 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 88 L C 0.087 176.877 176.870 -0.133 0.000 1.004 88 L CA -0.767 53.932 54.840 -0.235 0.000 0.823 88 L CB 1.668 43.493 42.059 -0.390 0.000 1.236 88 L HN 0.444 nan 8.230 nan 0.000 0.415 89 K N 3.432 123.774 120.400 -0.096 0.000 2.322 89 K HA 0.413 4.733 4.320 -0.000 0.000 0.283 89 K C -0.348 176.225 176.600 -0.045 0.000 1.042 89 K CA -0.199 56.065 56.287 -0.040 0.000 0.958 89 K CB 2.036 34.522 32.500 -0.023 0.000 0.984 89 K HN 0.480 nan 8.250 nan 0.000 0.473 90 V N -0.547 119.361 119.914 -0.010 0.000 2.919 90 V HA 0.284 4.404 4.120 -0.000 0.000 0.316 90 V C 0.959 177.072 176.094 0.032 0.000 1.077 90 V CA -1.030 61.254 62.300 -0.028 0.000 0.977 90 V CB 1.589 33.343 31.823 -0.116 0.000 1.039 90 V HN 0.852 nan 8.190 nan 0.000 0.441 91 N N 0.743 119.456 118.700 0.022 0.000 2.627 91 N HA -0.033 4.706 4.740 -0.000 0.000 0.196 91 N C 0.249 175.809 175.510 0.082 0.000 1.268 91 N CA 0.102 53.178 53.050 0.044 0.000 0.904 91 N CB 0.264 38.770 38.487 0.033 0.000 1.016 91 N HN 0.870 nan 8.380 nan 0.000 0.448 92 Q N 0.382 120.265 119.800 0.139 0.000 2.386 92 Q HA 0.228 4.567 4.340 -0.000 0.000 0.274 92 Q C -1.865 174.355 176.000 0.367 0.000 1.011 92 Q CA -0.753 55.183 55.803 0.221 0.000 0.867 92 Q CB 2.253 31.133 28.738 0.237 0.000 1.409 92 Q HN 0.003 nan 8.270 nan 0.000 0.395 93 V N 3.639 123.686 119.914 0.221 0.000 2.530 93 V HA 0.149 4.269 4.120 -0.000 0.000 0.282 93 V C 0.354 176.382 176.094 -0.110 0.000 1.048 93 V CA -0.494 61.858 62.300 0.086 0.000 0.997 93 V CB 1.141 32.969 31.823 0.010 0.000 0.987 93 V HN 0.708 nan 8.190 nan 0.000 0.477 94 N N 8.049 126.355 118.700 -0.657 0.000 2.438 94 N HA 0.100 4.840 4.740 -0.000 0.000 0.267 94 N C -1.150 173.988 175.510 -0.619 0.000 1.222 94 N CA -1.655 50.549 53.050 -1.411 0.000 0.930 94 N CB 1.365 38.694 38.487 -1.929 0.000 1.083 94 N HN 0.376 nan 8.380 nan 0.000 0.476 95 P HA -0.010 nan 4.420 nan 0.000 0.237 95 P C -0.225 176.953 177.300 -0.204 0.000 1.178 95 P CA 0.713 63.685 63.100 -0.212 0.000 0.766 95 P CB 0.473 32.105 31.700 -0.114 0.000 0.876 96 N N -0.316 118.215 118.700 -0.280 0.000 2.273 96 N HA 0.054 4.794 4.740 -0.000 0.000 0.231 96 N C -0.177 175.210 175.510 -0.204 0.000 1.134 96 N CA 0.195 53.126 53.050 -0.199 0.000 0.856 96 N CB 0.076 38.465 38.487 -0.163 0.000 1.068 96 N HN 0.017 nan 8.380 nan 0.000 0.510 97 T N 3.965 118.376 114.554 -0.238 0.000 2.761 97 T HA 0.112 4.461 4.350 -0.000 0.000 0.287 97 T C -1.822 172.837 174.700 -0.070 0.000 0.931 97 T CA -0.587 61.406 62.100 -0.178 0.000 1.164 97 T CB 0.842 69.611 68.868 -0.164 0.000 0.876 97 T HN 0.213 nan 8.240 nan 0.000 0.534 98 P HA 0.267 nan 4.420 nan 0.000 0.276 98 P C -0.205 177.143 177.300 0.080 0.000 1.261 98 P CA -0.675 62.420 63.100 -0.008 0.000 0.800 98 P CB 0.928 32.604 31.700 -0.040 0.000 1.066 99 E N 0.895 121.087 120.200 -0.014 0.000 2.384 99 E HA 0.101 4.451 4.350 -0.000 0.000 0.266 99 E C 0.273 176.817 176.600 -0.092 0.000 1.012 99 E CA 0.343 56.697 56.400 -0.077 0.000 0.901 99 E CB 0.140 29.768 29.700 -0.120 0.000 0.967 99 E HN 0.584 nan 8.360 nan 0.000 0.435 100 H N 0.762 119.683 119.070 -0.248 0.000 2.948 100 H HA 0.558 5.114 4.556 -0.000 0.000 0.315 100 H C -1.045 174.012 175.328 -0.453 0.000 1.360 100 H CA -1.069 54.739 56.048 -0.400 0.000 1.125 100 H CB 1.249 30.809 29.762 -0.336 0.000 1.844 100 H HN 0.330 nan 8.280 nan 0.000 0.529 101 K N 0.034 120.105 120.400 -0.550 0.000 2.469 101 K HA 0.558 4.877 4.320 -0.000 0.000 0.268 101 K C -1.602 174.721 176.600 -0.462 0.000 1.027 101 K CA -0.721 55.278 56.287 -0.480 0.000 0.893 101 K CB 2.562 34.779 32.500 -0.472 0.000 1.460 101 K HN 0.282 nan 8.250 nan 0.000 0.449 102 F N 1.232 121.340 119.950 0.263 0.000 2.540 102 F HA 0.461 4.988 4.527 -0.000 0.000 0.317 102 F C -0.304 175.703 175.800 0.345 0.000 1.104 102 F CA -0.682 57.524 58.000 0.344 0.000 0.913 102 F CB 2.144 41.325 39.000 0.303 0.000 1.170 102 F HN 0.396 nan 8.300 nan 0.000 0.450 103 K N 0.122 120.821 120.400 0.500 0.000 2.575 103 K HA 0.699 5.019 4.320 -0.000 0.000 0.279 103 K C -1.679 175.064 176.600 0.239 0.000 0.969 103 K CA -0.869 55.585 56.287 0.278 0.000 0.868 103 K CB 1.919 34.463 32.500 0.074 0.000 1.457 103 K HN 0.418 nan 8.250 nan 0.000 0.426 104 S N 1.599 117.394 115.700 0.158 0.000 2.554 104 S HA 0.416 4.886 4.470 -0.000 0.000 0.278 104 S C -0.033 174.662 174.600 0.157 0.000 1.242 104 S CA -0.850 57.467 58.200 0.195 0.000 1.051 104 S CB 0.365 63.633 63.200 0.113 0.000 0.986 104 S HN 0.399 nan 8.310 nan 0.000 0.502 105 I N 3.249 123.939 120.570 0.199 0.000 2.472 105 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 105 I C 0.584 176.767 176.117 0.110 0.000 1.016 105 I CA -0.227 61.078 61.300 0.009 0.000 1.348 105 I CB 0.816 38.626 38.000 -0.317 0.000 1.417 105 I HN 0.559 nan 8.210 nan 0.000 0.521 106 K N 3.309 123.751 120.400 0.069 0.000 2.139 106 K HA 0.676 4.996 4.320 -0.000 0.000 0.243 106 K C -0.183 176.460 176.600 0.070 0.000 0.983 106 K CA -0.803 55.535 56.287 0.084 0.000 0.890 106 K CB 1.182 33.718 32.500 0.060 0.000 1.090 106 K HN 0.685 nan 8.250 nan 0.000 0.445 107 A N 0.438 123.301 122.820 0.071 0.000 2.561 107 A HA 0.317 4.637 4.320 -0.000 0.000 0.234 107 A C 1.204 178.816 177.584 0.047 0.000 1.055 107 A CA 1.125 53.196 52.037 0.056 0.000 0.756 107 A CB -1.019 18.010 19.000 0.048 0.000 0.986 107 A HN 0.933 nan 8.150 nan 0.000 0.505 108 G N 1.280 110.102 108.800 0.036 0.000 2.205 108 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.261 108 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.261 108 G C 0.054 174.980 174.900 0.044 0.000 0.980 108 G CA 0.662 45.784 45.100 0.036 0.000 0.632 108 G HN 0.919 nan 8.290 nan 0.000 0.533 109 E N 0.656 120.891 120.200 0.058 0.000 2.266 109 E HA 0.575 4.925 4.350 -0.000 0.000 0.277 109 E C -0.175 176.490 176.600 0.108 0.000 1.018 109 E CA -0.262 56.181 56.400 0.073 0.000 0.840 109 E CB 1.328 31.069 29.700 0.068 0.000 1.082 109 E HN 0.144 nan 8.360 nan 0.000 0.395 110 S N 1.649 117.395 115.700 0.078 0.000 2.617 110 S HA 0.663 5.133 4.470 -0.000 0.000 0.283 110 S C -0.746 173.952 174.600 0.164 0.000 1.189 110 S CA -0.649 57.566 58.200 0.024 0.000 1.036 110 S CB 0.331 63.499 63.200 -0.053 0.000 1.014 110 S HN 0.454 nan 8.310 nan 0.000 0.522 111 F N -0.489 119.367 119.950 -0.156 0.000 2.779 111 F HA 0.590 5.116 4.527 -0.001 0.000 0.316 111 F C -1.000 174.636 175.800 -0.273 0.000 1.164 111 F CA -1.381 56.505 58.000 -0.190 0.000 0.924 111 F CB 0.956 39.868 39.000 -0.147 0.000 1.348 111 F HN 0.286 nan 8.300 nan 0.000 0.467 112 N N 1.781 120.326 118.700 -0.259 0.000 2.443 112 N HA 0.473 5.213 4.740 -0.000 0.000 0.295 112 N C -1.266 173.984 175.510 -0.433 0.000 1.076 112 N CA -0.371 52.359 53.050 -0.534 0.000 0.919 112 N CB 2.377 40.268 38.487 -0.994 0.000 1.176 112 N HN 0.403 nan 8.380 nan 0.000 0.487 113 I N 1.998 122.289 120.570 -0.465 0.000 2.441 113 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 113 I C -0.206 175.770 176.117 -0.236 0.000 0.994 113 I CA -0.753 60.355 61.300 -0.319 0.000 1.144 113 I CB 1.701 39.271 38.000 -0.716 0.000 1.314 113 I HN 0.322 nan 8.210 nan 0.000 0.445 114 L N 6.773 128.069 121.223 0.121 0.000 2.297 114 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 114 L C 0.219 177.171 176.870 0.137 0.000 1.040 114 L CA -0.256 54.679 54.840 0.158 0.000 0.867 114 L CB 0.815 43.046 42.059 0.286 0.000 1.244 114 L HN 0.660 nan 8.230 nan 0.000 0.433 115 A N 4.694 127.552 122.820 0.062 0.000 2.404 115 A HA 0.532 4.852 4.320 -0.000 0.000 0.273 115 A C -0.248 177.457 177.584 0.200 0.000 1.144 115 A CA -0.259 51.884 52.037 0.178 0.000 0.806 115 A CB -0.231 18.887 19.000 0.196 0.000 1.080 115 A HN 0.787 nan 8.150 nan 0.000 0.509 116 C N 1.543 120.981 119.300 0.231 0.000 2.507 116 C HA 0.603 5.063 4.460 -0.000 0.000 0.319 116 C C -0.593 174.538 174.990 0.233 0.000 1.208 116 C CA -0.556 58.582 59.018 0.201 0.000 1.619 116 C CB 0.871 28.702 27.740 0.152 0.000 2.230 116 C HN 0.803 nan 8.230 nan 0.000 0.492 117 Y N 1.882 122.240 120.300 0.096 0.000 2.328 117 Y HA 0.338 4.888 4.550 -0.000 0.000 0.333 117 Y C 0.679 176.618 175.900 0.065 0.000 0.958 117 Y CA -0.323 57.828 58.100 0.085 0.000 1.167 117 Y CB 0.419 38.924 38.460 0.075 0.000 1.151 117 Y HN 0.921 nan 8.280 nan 0.000 0.470 118 E N 4.636 124.512 120.200 -0.540 0.000 2.106 118 E HA -0.296 4.053 4.350 -0.000 0.000 0.175 118 E C 1.119 177.619 176.600 -0.168 0.000 1.448 118 E CA 1.004 57.167 56.400 -0.394 0.000 0.672 118 E CB -1.289 28.074 29.700 -0.561 0.000 1.057 118 E HN 1.192 nan 8.360 nan 0.000 0.321 119 G N -0.759 107.989 108.800 -0.085 0.000 2.217 119 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.246 119 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.246 119 G C 0.262 175.165 174.900 0.005 0.000 0.990 119 G CA 0.039 45.111 45.100 -0.046 0.000 0.627 119 G HN 0.716 nan 8.290 nan 0.000 0.522 120 C N 2.663 121.989 119.300 0.044 0.000 2.319 120 C HA 0.729 5.188 4.460 -0.000 0.000 0.323 120 C C -2.211 172.847 174.990 0.113 0.000 1.277 120 C CA -2.243 56.824 59.018 0.081 0.000 1.517 120 C CB 0.882 28.683 27.740 0.101 0.000 2.206 120 C HN 0.242 nan 8.230 nan 0.000 0.486 121 P HA 0.182 nan 4.420 nan 0.000 0.261 121 P C 0.416 177.781 177.300 0.109 0.000 1.183 121 P CA 0.870 64.032 63.100 0.104 0.000 0.761 121 P CB 0.707 32.456 31.700 0.081 0.000 0.785 122 G N 1.646 110.521 108.800 0.125 0.000 2.780 122 G HA2 0.217 4.177 3.960 -0.000 0.000 0.198 122 G HA3 0.217 4.177 3.960 -0.000 0.000 0.198 122 G C -0.034 174.927 174.900 0.101 0.000 1.067 122 G CA 0.258 45.426 45.100 0.113 0.000 0.765 122 G HN 0.608 nan 8.290 nan 0.000 0.581 123 S N -0.934 114.838 115.700 0.120 0.000 2.588 123 S HA 0.652 5.122 4.470 -0.000 0.000 0.269 123 S C -1.313 173.359 174.600 0.120 0.000 1.157 123 S CA -0.335 57.943 58.200 0.130 0.000 0.824 123 S CB 1.854 65.149 63.200 0.158 0.000 1.126 123 S HN 1.021 nan 8.310 nan 0.000 0.464 124 V N -0.022 119.965 119.914 0.120 0.000 2.709 124 V HA 0.976 5.096 4.120 -0.000 0.000 0.308 124 V C -1.175 174.974 176.094 0.092 0.000 1.062 124 V CA -0.896 61.426 62.300 0.036 0.000 0.901 124 V CB 0.289 32.161 31.823 0.083 0.000 1.003 124 V HN 1.471 nan 8.190 nan 0.000 0.425 125 Y N 1.306 121.563 120.300 -0.071 0.000 2.624 125 Y HA 0.923 5.473 4.550 -0.001 0.000 0.334 125 Y C -0.036 175.744 175.900 -0.201 0.000 1.155 125 Y CA -0.767 57.256 58.100 -0.128 0.000 1.046 125 Y CB 1.214 39.581 38.460 -0.155 0.000 1.316 125 Y HN 0.986 nan 8.280 nan 0.000 0.457 126 G N 0.795 109.581 108.800 -0.024 0.000 2.389 126 G HA2 0.632 4.592 3.960 -0.000 0.000 0.317 126 G HA3 0.632 4.592 3.960 -0.000 0.000 0.317 126 G C -0.805 173.956 174.900 -0.232 0.000 1.137 126 G CA -0.339 44.644 45.100 -0.196 0.000 0.870 126 G HN 1.387 nan 8.290 nan 0.000 0.496 127 V N -0.736 118.909 119.914 -0.448 0.000 3.156 127 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 127 V C -0.733 175.042 176.094 -0.533 0.000 1.234 127 V CA -1.444 60.562 62.300 -0.491 0.000 1.065 127 V CB 2.179 33.618 31.823 -0.638 0.000 1.088 127 V HN 0.760 nan 8.190 nan 0.000 0.451 128 N N 0.770 119.225 118.700 -0.409 0.000 2.369 128 N HA 0.372 5.112 4.740 -0.000 0.000 0.287 128 N C -1.376 174.054 175.510 -0.134 0.000 1.067 128 N CA -0.501 52.402 53.050 -0.244 0.000 0.888 128 N CB 2.256 40.623 38.487 -0.199 0.000 1.616 128 N HN 0.948 nan 8.380 nan 0.000 0.482 129 M N 3.332 122.938 119.600 0.010 0.000 2.227 129 M HA 0.219 4.699 4.480 -0.000 0.000 0.349 129 M C 0.007 176.316 176.300 0.015 0.000 1.443 129 M CA 0.261 55.593 55.300 0.053 0.000 1.110 129 M CB 0.129 32.790 32.600 0.101 0.000 1.773 129 M HN 0.348 nan 8.290 nan 0.000 0.463 130 R N 2.230 122.738 120.500 0.013 0.000 2.615 130 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 130 R C 1.439 177.760 176.300 0.034 0.000 1.081 130 R CA 0.264 56.367 56.100 0.005 0.000 1.154 130 R CB 0.318 30.622 30.300 0.005 0.000 1.063 130 R HN 0.951 nan 8.270 nan 0.000 0.519 131 S N 0.797 116.505 115.700 0.014 0.000 2.400 131 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 131 S C 1.236 175.870 174.600 0.057 0.000 1.025 131 S CA 0.961 59.176 58.200 0.025 0.000 0.993 131 S CB 0.014 63.210 63.200 -0.007 0.000 0.808 131 S HN 0.515 nan 8.310 nan 0.000 0.478 132 Q N 0.837 120.687 119.800 0.083 0.000 2.444 132 Q HA 0.281 4.621 4.340 -0.000 0.000 0.206 132 Q C 1.426 177.564 176.000 0.229 0.000 0.948 132 Q CA 0.665 56.549 55.803 0.136 0.000 0.946 132 Q CB -0.223 28.625 28.738 0.183 0.000 1.027 132 Q HN 0.855 nan 8.270 nan 0.000 0.513 133 G N 1.257 110.179 108.800 0.203 0.000 2.141 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 133 G C 0.404 175.478 174.900 0.291 0.000 0.982 133 G CA 0.599 45.863 45.100 0.273 0.000 0.662 133 G HN 0.478 nan 8.290 nan 0.000 0.527 134 T N -1.353 113.326 114.554 0.208 0.000 2.937 134 T HA 0.842 5.192 4.350 -0.000 0.000 0.283 134 T C 0.355 175.120 174.700 0.108 0.000 1.012 134 T CA -0.333 61.863 62.100 0.159 0.000 0.997 134 T CB 2.476 71.376 68.868 0.053 0.000 1.136 134 T HN 1.398 nan 8.240 nan 0.000 0.551 135 I N -2.538 118.114 120.570 0.136 0.000 3.074 135 I HA 0.820 4.990 4.170 -0.000 0.000 0.310 135 I C -1.232 174.969 176.117 0.139 0.000 1.153 135 I CA -1.574 59.767 61.300 0.067 0.000 0.993 135 I CB 2.303 40.277 38.000 -0.044 0.000 1.237 135 I HN 0.395 nan 8.210 nan 0.000 0.443 136 K N 2.552 122.988 120.400 0.060 0.000 2.354 136 K HA 0.661 4.981 4.320 -0.000 0.000 0.257 136 K C -0.181 176.472 176.600 0.089 0.000 1.062 136 K CA -0.097 56.245 56.287 0.091 0.000 0.971 136 K CB 1.061 33.550 32.500 -0.017 0.000 1.305 136 K HN 0.888 nan 8.250 nan 0.000 0.449 137 G N -0.036 108.933 108.800 0.282 0.000 3.008 137 G HA2 0.505 4.465 3.960 -0.000 0.000 0.181 137 G HA3 0.505 4.465 3.960 -0.000 0.000 0.181 137 G C -1.062 173.618 174.900 -0.366 0.000 1.309 137 G CA -0.646 44.343 45.100 -0.185 0.000 1.009 137 G HN 0.352 nan 8.290 nan 0.000 0.584 138 S N -0.425 114.768 115.700 -0.844 0.000 2.609 138 S HA 0.512 4.981 4.470 -0.000 0.000 0.250 138 S C -1.605 172.600 174.600 -0.659 0.000 1.112 138 S CA -0.304 57.578 58.200 -0.530 0.000 1.102 138 S CB 0.411 63.281 63.200 -0.551 0.000 1.124 138 S HN 0.376 nan 8.310 nan 0.000 0.460 139 F N 2.972 122.754 119.950 -0.279 0.000 2.556 139 F HA 0.701 5.228 4.527 -0.000 0.000 0.314 139 F C 0.068 175.862 175.800 -0.010 0.000 1.106 139 F CA -1.081 56.786 58.000 -0.222 0.000 0.911 139 F CB 1.457 40.114 39.000 -0.572 0.000 1.190 139 F HN 0.449 nan 8.300 nan 0.000 0.448 140 I N 0.152 120.872 120.570 0.250 0.000 3.002 140 I HA 0.904 5.074 4.170 -0.000 0.000 0.310 140 I C -0.209 176.057 176.117 0.248 0.000 1.087 140 I CA -1.514 59.913 61.300 0.213 0.000 1.017 140 I CB 1.676 39.760 38.000 0.140 0.000 1.226 140 I HN 0.619 nan 8.210 nan 0.000 0.443 141 A N 2.384 125.332 122.820 0.213 0.000 2.584 141 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 141 A C 1.303 179.047 177.584 0.266 0.000 1.043 141 A CA 0.950 53.112 52.037 0.208 0.000 0.756 141 A CB -1.150 17.948 19.000 0.162 0.000 0.963 141 A HN 2.002 nan 8.150 nan 0.000 0.511 142 G N 1.225 110.151 108.800 0.210 0.000 2.218 142 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 142 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 142 G C 0.877 175.852 174.900 0.125 0.000 0.994 142 G CA 0.903 46.078 45.100 0.124 0.000 0.637 142 G HN 2.037 nan 8.290 nan 0.000 0.505 143 T N -1.440 113.262 114.554 0.246 0.000 3.069 143 T HA 0.394 4.744 4.350 -0.000 0.000 0.252 143 T C 1.270 176.108 174.700 0.229 0.000 1.053 143 T CA 0.582 62.845 62.100 0.271 0.000 0.964 143 T CB -0.311 68.795 68.868 0.396 0.000 1.005 143 T HN 0.666 nan 8.240 nan 0.000 0.532 144 C N 1.877 121.299 119.300 0.204 0.000 2.665 144 C HA 0.543 5.002 4.460 -0.000 0.000 0.416 144 C C 2.197 177.203 174.990 0.027 0.000 1.305 144 C CA 0.719 59.827 59.018 0.150 0.000 1.903 144 C CB -0.699 27.122 27.740 0.135 0.000 2.704 144 C HN 0.970 nan 8.230 nan 0.000 0.629 145 G N 2.309 111.074 108.800 -0.058 0.000 2.225 145 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 145 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 145 G C 0.285 175.236 174.900 0.086 0.000 0.988 145 G CA 0.283 45.348 45.100 -0.059 0.000 0.625 145 G HN 0.819 nan 8.290 nan 0.000 0.527 146 S N -0.367 115.436 115.700 0.172 0.000 2.566 146 S HA 0.411 4.881 4.470 -0.000 0.000 0.280 146 S C 0.567 175.387 174.600 0.366 0.000 1.343 146 S CA 0.302 58.670 58.200 0.281 0.000 1.036 146 S CB 1.759 65.203 63.200 0.407 0.000 0.866 146 S HN 0.841 nan 8.310 nan 0.000 0.526 147 V N 1.775 121.937 119.914 0.413 0.000 2.459 147 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 147 V C 0.711 177.197 176.094 0.654 0.000 1.029 147 V CA -0.679 61.946 62.300 0.542 0.000 0.874 147 V CB 1.549 33.648 31.823 0.459 0.000 0.985 147 V HN 0.950 nan 8.190 nan 0.000 0.438 148 G N 3.623 112.897 108.800 0.790 0.000 2.379 148 G HA2 0.708 4.667 3.960 -0.000 0.000 0.327 148 G HA3 0.708 4.667 3.960 -0.000 0.000 0.327 148 G C -1.259 174.046 174.900 0.675 0.000 1.145 148 G CA -0.368 45.171 45.100 0.731 0.000 0.905 148 G HN 0.868 nan 8.290 nan 0.000 0.466 149 Y N -0.448 120.081 120.300 0.381 0.000 2.670 149 Y HA 0.768 5.318 4.550 -0.001 0.000 0.334 149 Y C -0.818 175.178 175.900 0.159 0.000 1.185 149 Y CA -1.732 56.483 58.100 0.193 0.000 1.053 149 Y CB 1.625 40.099 38.460 0.023 0.000 1.298 149 Y HN 0.856 nan 8.280 nan 0.000 0.459 150 V N -0.031 120.024 119.914 0.235 0.000 2.971 150 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 150 V C -1.568 174.671 176.094 0.242 0.000 1.130 150 V CA -1.271 61.126 62.300 0.160 0.000 0.964 150 V CB 1.786 33.666 31.823 0.095 0.000 1.029 150 V HN 0.893 nan 8.190 nan 0.000 0.427 151 L N 2.613 123.948 121.223 0.187 0.000 2.313 151 L HA 0.738 5.078 4.340 -0.000 0.000 0.283 151 L C -0.255 176.700 176.870 0.140 0.000 1.013 151 L CA -0.168 54.764 54.840 0.152 0.000 0.816 151 L CB 1.702 43.828 42.059 0.113 0.000 1.236 151 L HN 0.789 nan 8.230 nan 0.000 0.419 152 E N 3.598 123.905 120.200 0.179 0.000 2.260 152 E HA 0.284 4.634 4.350 -0.000 0.000 0.266 152 E C -0.820 175.847 176.600 0.113 0.000 0.887 152 E CA -0.750 55.738 56.400 0.147 0.000 0.777 152 E CB 1.358 31.165 29.700 0.179 0.000 1.205 152 E HN 0.497 nan 8.360 nan 0.000 0.414 153 N N 2.266 121.004 118.700 0.064 0.000 2.716 153 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 153 N C 0.697 176.218 175.510 0.018 0.000 1.033 153 N CA 1.389 54.462 53.050 0.038 0.000 0.727 153 N CB -1.074 37.438 38.487 0.042 0.000 0.950 153 N HN 1.067 nan 8.380 nan 0.000 0.541 154 G N -1.592 107.214 108.800 0.010 0.000 2.184 154 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 154 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 154 G C 0.028 174.891 174.900 -0.060 0.000 0.975 154 G CA 0.483 45.570 45.100 -0.021 0.000 0.642 154 G HN 0.431 nan 8.290 nan 0.000 0.536 155 I N 1.007 121.539 120.570 -0.062 0.000 2.336 155 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 155 I C 0.295 176.260 176.117 -0.252 0.000 0.991 155 I CA -1.589 59.588 61.300 -0.204 0.000 1.227 155 I CB 1.166 38.991 38.000 -0.292 0.000 1.366 155 I HN 0.120 nan 8.210 nan 0.000 0.466 156 L N 8.607 129.620 121.223 -0.350 0.000 2.290 156 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 156 L C -1.331 175.198 176.870 -0.569 0.000 1.078 156 L CA 0.107 54.733 54.840 -0.357 0.000 0.815 156 L CB 0.367 42.185 42.059 -0.401 0.000 1.162 156 L HN 0.288 nan 8.230 nan 0.000 0.435 157 Y N 4.741 124.868 120.300 -0.287 0.000 2.376 157 Y HA 0.474 5.024 4.550 -0.001 0.000 0.340 157 Y C -0.620 175.101 175.900 -0.298 0.000 0.965 157 Y CA -0.427 57.520 58.100 -0.255 0.000 1.078 157 Y CB 1.418 39.841 38.460 -0.061 0.000 1.193 157 Y HN 0.421 nan 8.280 nan 0.000 0.452 158 F N 2.645 122.618 119.950 0.038 0.000 2.411 158 F HA 0.356 4.882 4.527 -0.000 0.000 0.350 158 F C 0.943 177.026 175.800 0.471 0.000 1.114 158 F CA -0.367 57.684 58.000 0.087 0.000 1.135 158 F CB 1.168 39.874 39.000 -0.491 0.000 1.120 158 F HN 0.414 nan 8.300 nan 0.000 0.495 159 V N 1.230 121.577 119.914 0.723 0.000 3.497 159 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 159 V C -0.847 175.591 176.094 0.573 0.000 1.474 159 V CA -0.202 62.422 62.300 0.541 0.000 1.025 159 V CB -0.188 31.688 31.823 0.087 0.000 0.820 159 V HN 0.669 nan 8.190 nan 0.000 0.437 160 Y N 0.569 121.168 120.300 0.499 0.000 2.552 160 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 160 Y C -1.114 174.980 175.900 0.323 0.000 1.094 160 Y CA -1.112 57.181 58.100 0.322 0.000 1.028 160 Y CB 2.234 40.810 38.460 0.192 0.000 1.321 160 Y HN 0.214 nan 8.280 nan 0.000 0.456 161 M N 5.403 124.788 119.600 -0.358 0.000 2.327 161 M HA 0.348 4.827 4.480 -0.000 0.000 0.298 161 M C -1.956 174.015 176.300 -0.547 0.000 1.065 161 M CA -0.749 54.402 55.300 -0.248 0.000 0.916 161 M CB 1.166 33.580 32.600 -0.311 0.000 1.630 161 M HN 0.948 nan 8.290 nan 0.000 0.442 162 H N 3.140 121.980 119.070 -0.383 0.000 2.722 162 H HA 0.260 4.816 4.556 -0.000 0.000 0.328 162 H C -0.161 175.023 175.328 -0.239 0.000 1.067 162 H CA 1.072 56.894 56.048 -0.376 0.000 1.447 162 H CB 0.598 30.061 29.762 -0.499 0.000 1.469 162 H HN 0.707 nan 8.280 nan 0.000 0.544 163 H N 3.720 122.299 119.070 -0.819 0.000 2.326 163 H HA 0.162 4.718 4.556 -0.001 0.000 0.272 163 H C -0.310 174.786 175.328 -0.387 0.000 0.949 163 H CA 0.791 56.623 56.048 -0.359 0.000 1.175 163 H CB 0.827 30.477 29.762 -0.188 0.000 1.462 163 H HN 0.468 nan 8.280 nan 0.000 0.514 164 L N -1.308 119.660 121.223 -0.426 0.000 2.892 164 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 164 L C -1.016 175.867 176.870 0.021 0.000 1.058 164 L CA -1.066 53.676 54.840 -0.163 0.000 0.923 164 L CB 2.478 44.477 42.059 -0.101 0.000 1.518 164 L HN -0.088 nan 8.230 nan 0.000 0.402 165 E N 0.537 120.803 120.200 0.110 0.000 2.187 165 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 165 E C -1.386 175.212 176.600 -0.004 0.000 0.896 165 E CA -0.769 55.714 56.400 0.139 0.000 0.766 165 E CB 1.619 31.461 29.700 0.238 0.000 1.142 165 E HN 0.701 nan 8.360 nan 0.000 0.408 166 L N 2.873 124.047 121.223 -0.083 0.000 2.456 166 L HA 0.317 4.657 4.340 -0.000 0.000 0.257 166 L C 1.794 178.625 176.870 -0.065 0.000 1.162 166 L CA -0.078 54.703 54.840 -0.099 0.000 0.808 166 L CB 0.744 42.699 42.059 -0.174 0.000 1.136 166 L HN 0.911 nan 8.230 nan 0.000 0.466 167 G N 0.787 109.562 108.800 -0.043 0.000 2.503 167 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 167 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 167 G C 1.042 175.921 174.900 -0.035 0.000 1.131 167 G CA 0.980 46.064 45.100 -0.027 0.000 0.756 167 G HN 0.838 nan 8.290 nan 0.000 0.572 168 N N 0.590 119.260 118.700 -0.052 0.000 2.421 168 N HA 0.195 4.935 4.740 -0.000 0.000 0.201 168 N C 1.526 176.988 175.510 -0.080 0.000 1.198 168 N CA 0.946 53.963 53.050 -0.054 0.000 0.838 168 N CB -0.304 38.152 38.487 -0.051 0.000 1.011 168 N HN 0.567 nan 8.380 nan 0.000 0.463 169 G N -1.033 107.708 108.800 -0.099 0.000 2.234 169 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.260 169 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.260 169 G C 0.056 174.743 174.900 -0.355 0.000 0.987 169 G CA 0.435 45.443 45.100 -0.153 0.000 0.625 169 G HN 0.490 nan 8.290 nan 0.000 0.532 170 S N 0.389 115.916 115.700 -0.288 0.000 2.585 170 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 170 S C 0.067 174.450 174.600 -0.363 0.000 1.339 170 S CA -0.182 57.834 58.200 -0.306 0.000 1.028 170 S CB 0.428 63.531 63.200 -0.162 0.000 0.906 170 S HN 0.515 nan 8.310 nan 0.000 0.528 171 H N -0.120 119.041 119.070 0.153 0.000 2.457 171 H HA 0.582 5.138 4.556 -0.001 0.000 0.335 171 H C -0.711 174.769 175.328 0.252 0.000 1.115 171 H CA -0.703 55.525 56.048 0.300 0.000 1.219 171 H CB 1.061 31.172 29.762 0.581 0.000 1.471 171 H HN 0.221 nan 8.280 nan 0.000 0.491 172 V N 2.622 122.720 119.914 0.307 0.000 2.540 172 V HA 0.729 4.848 4.120 -0.000 0.000 0.302 172 V C 0.388 176.546 176.094 0.108 0.000 1.035 172 V CA -0.396 62.008 62.300 0.174 0.000 0.873 172 V CB 1.640 33.426 31.823 -0.063 0.000 0.992 172 V HN 1.010 nan 8.190 nan 0.000 0.428 173 G N 2.594 111.492 108.800 0.162 0.000 2.788 173 G HA2 0.774 4.733 3.960 -0.000 0.000 0.293 173 G HA3 0.774 4.733 3.960 -0.000 0.000 0.293 173 G C -0.838 173.984 174.900 -0.130 0.000 1.392 173 G CA -0.046 44.877 45.100 -0.294 0.000 0.810 173 G HN 0.882 nan 8.290 nan 0.000 0.508 174 S N -0.802 114.713 115.700 -0.309 0.000 2.715 174 S HA 0.731 5.200 4.470 -0.000 0.000 0.307 174 S C -0.105 174.337 174.600 -0.263 0.000 1.119 174 S CA -0.739 57.282 58.200 -0.298 0.000 0.937 174 S CB 1.824 64.753 63.200 -0.453 0.000 1.150 174 S HN 1.039 nan 8.310 nan 0.000 0.521 175 N N -0.548 117.887 118.700 -0.442 0.000 2.476 175 N HA 0.351 5.091 4.740 -0.000 0.000 0.287 175 N C -0.397 174.833 175.510 -0.466 0.000 1.262 175 N CA -1.075 51.798 53.050 -0.294 0.000 0.980 175 N CB -0.596 37.727 38.487 -0.272 0.000 1.163 175 N HN 0.557 nan 8.380 nan 0.000 0.592 176 F N -1.810 118.143 119.950 0.004 0.000 2.773 176 F HA 0.229 4.755 4.527 -0.000 0.000 0.304 176 F C 1.585 177.240 175.800 -0.242 0.000 1.129 176 F CA 0.098 58.016 58.000 -0.137 0.000 1.378 176 F CB 0.062 38.937 39.000 -0.208 0.000 1.095 176 F HN 0.487 nan 8.300 nan 0.000 0.565 177 E N -0.085 120.041 120.200 -0.123 0.000 2.479 177 E HA 0.186 4.535 4.350 -0.000 0.000 0.193 177 E C 1.824 178.329 176.600 -0.159 0.000 1.049 177 E CA 0.539 56.864 56.400 -0.125 0.000 0.870 177 E CB -0.061 29.581 29.700 -0.098 0.000 0.944 177 E HN 0.269 nan 8.360 nan 0.000 0.492 178 G N 0.856 109.528 108.800 -0.214 0.000 2.159 178 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.256 178 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.256 178 G C -0.207 174.542 174.900 -0.252 0.000 0.977 178 G CA 0.301 45.268 45.100 -0.220 0.000 0.652 178 G HN 0.349 nan 8.290 nan 0.000 0.531 179 E N -0.236 119.797 120.200 -0.278 0.000 2.227 179 E HA 0.561 4.911 4.350 -0.000 0.000 0.282 179 E C 0.300 176.682 176.600 -0.364 0.000 1.015 179 E CA -0.784 55.442 56.400 -0.289 0.000 0.823 179 E CB 1.110 30.648 29.700 -0.270 0.000 1.081 179 E HN 0.231 nan 8.360 nan 0.000 0.396 180 M N 3.366 122.785 119.600 -0.303 0.000 2.188 180 M HA 0.114 4.594 4.480 -0.000 0.000 0.354 180 M C -1.206 175.008 176.300 -0.144 0.000 1.342 180 M CA -0.026 55.123 55.300 -0.253 0.000 1.117 180 M CB 0.101 32.581 32.600 -0.199 0.000 1.670 180 M HN 0.386 nan 8.290 nan 0.000 0.466 181 Y N 3.849 124.141 120.300 -0.013 0.000 2.717 181 Y HA 0.276 4.825 4.550 -0.000 0.000 0.330 181 Y C 1.555 177.527 175.900 0.119 0.000 1.217 181 Y CA 1.411 59.555 58.100 0.073 0.000 1.506 181 Y CB 0.326 38.892 38.460 0.177 0.000 1.268 181 Y HN 0.965 nan 8.280 nan 0.000 0.561 182 G N 1.596 110.499 108.800 0.172 0.000 2.179 182 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 182 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 182 G C 1.035 175.717 174.900 -0.364 0.000 0.977 182 G CA 0.376 45.449 45.100 -0.046 0.000 0.641 182 G HN 1.841 nan 8.290 nan 0.000 0.533 183 G N -1.503 107.180 108.800 -0.196 0.000 2.168 183 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.257 183 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.257 183 G C 0.392 175.143 174.900 -0.249 0.000 0.997 183 G CA 0.790 45.757 45.100 -0.222 0.000 0.708 183 G HN 1.376 nan 8.290 nan 0.000 0.520 184 Y N 1.248 121.520 120.300 -0.046 0.000 2.480 184 Y HA 0.365 4.915 4.550 -0.001 0.000 0.338 184 Y C 1.334 177.187 175.900 -0.078 0.000 1.220 184 Y CA 0.134 58.206 58.100 -0.046 0.000 1.430 184 Y CB 0.507 38.952 38.460 -0.024 0.000 1.311 184 Y HN 0.506 nan 8.280 nan 0.000 0.575 185 E N 1.297 121.546 120.200 0.083 0.000 2.331 185 E HA 0.103 4.453 4.350 -0.000 0.000 0.272 185 E C -0.950 175.662 176.600 0.021 0.000 1.036 185 E CA -0.842 55.568 56.400 0.017 0.000 0.864 185 E CB 0.702 30.415 29.700 0.022 0.000 1.035 185 E HN 0.557 nan 8.360 nan 0.000 0.408 186 D N 3.613 124.005 120.400 -0.012 0.000 2.713 186 D HA 0.041 4.681 4.640 -0.000 0.000 0.229 186 D C -0.485 175.899 176.300 0.139 0.000 1.136 186 D CA -0.249 53.778 54.000 0.045 0.000 1.010 186 D CB 0.116 40.932 40.800 0.027 0.000 1.084 186 D HN 0.251 nan 8.370 nan 0.000 0.495 187 Q N 0.755 120.601 119.800 0.076 0.000 2.423 187 Q HA 0.325 4.665 4.340 -0.000 0.000 0.278 187 Q C -2.425 173.579 176.000 0.006 0.000 1.097 187 Q CA -1.761 54.079 55.803 0.061 0.000 0.809 187 Q CB 2.650 31.422 28.738 0.057 0.000 1.391 187 Q HN 0.124 nan 8.270 nan 0.000 0.428 188 P HA 0.010 nan 4.420 nan 0.000 0.246 188 P C -0.151 177.143 177.300 -0.011 0.000 1.686 188 P CA 0.191 63.276 63.100 -0.026 0.000 0.867 188 P CB -0.151 31.530 31.700 -0.033 0.000 1.733 189 S N -0.510 115.190 115.700 0.001 0.000 2.669 189 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 189 S C 0.733 175.338 174.600 0.008 0.000 1.225 189 S CA -0.746 57.458 58.200 0.008 0.000 0.991 189 S CB 0.835 64.046 63.200 0.018 0.000 0.987 189 S HN -0.000 nan 8.310 nan 0.000 0.552 190 M N 1.513 121.119 119.600 0.011 0.000 2.853 190 M HA 0.126 4.606 4.480 -0.000 0.000 0.274 190 M C 0.511 176.824 176.300 0.023 0.000 1.289 190 M CA -0.283 55.023 55.300 0.011 0.000 1.031 190 M CB -0.283 32.322 32.600 0.007 0.000 1.352 190 M HN 0.710 nan 8.290 nan 0.000 0.485 191 Q N 0.672 120.496 119.800 0.039 0.000 2.395 191 Q HA 0.318 4.658 4.340 -0.000 0.000 0.271 191 Q C -0.790 175.256 176.000 0.077 0.000 1.026 191 Q CA 0.238 56.086 55.803 0.075 0.000 0.900 191 Q CB 1.059 29.878 28.738 0.134 0.000 1.266 191 Q HN 0.448 nan 8.270 nan 0.000 0.430 192 L N 1.682 122.962 121.223 0.094 0.000 2.399 192 L HA 0.171 4.510 4.340 -0.000 0.000 0.265 192 L C 1.532 178.504 176.870 0.169 0.000 1.089 192 L CA -0.396 54.494 54.840 0.083 0.000 0.802 192 L CB 1.050 43.143 42.059 0.057 0.000 1.180 192 L HN 0.922 nan 8.230 nan 0.000 0.454 193 E N 0.974 121.241 120.200 0.112 0.000 2.076 193 E HA 0.091 4.441 4.350 -0.000 0.000 0.190 193 E C 0.613 177.335 176.600 0.203 0.000 0.979 193 E CA 0.761 57.266 56.400 0.176 0.000 0.807 193 E CB 0.265 29.989 29.700 0.040 0.000 0.761 193 E HN 0.832 nan 8.360 nan 0.000 0.454 194 G N -0.410 108.451 108.800 0.101 0.000 2.612 194 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 194 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 194 G C -0.482 174.440 174.900 0.036 0.000 1.274 194 G CA -0.399 44.739 45.100 0.064 0.000 0.849 194 G HN 0.120 nan 8.290 nan 0.000 0.595 195 T N 1.033 115.595 114.554 0.013 0.000 2.853 195 T HA 0.354 4.703 4.350 -0.000 0.000 0.298 195 T C 0.823 175.515 174.700 -0.013 0.000 0.978 195 T CA 0.463 62.559 62.100 -0.006 0.000 1.152 195 T CB 0.688 69.545 68.868 -0.018 0.000 0.914 195 T HN 0.793 nan 8.240 nan 0.000 0.539 196 N N 2.899 121.582 118.700 -0.028 0.000 2.458 196 N HA 0.235 4.974 4.740 -0.000 0.000 0.270 196 N C -0.987 174.469 175.510 -0.091 0.000 1.102 196 N CA -0.328 52.694 53.050 -0.047 0.000 0.967 196 N CB 0.660 39.114 38.487 -0.055 0.000 1.078 196 N HN 0.270 nan 8.380 nan 0.000 0.471 197 V N 5.154 125.010 119.914 -0.098 0.000 2.328 197 V HA 0.270 4.389 4.120 -0.000 0.000 0.278 197 V C 0.375 176.335 176.094 -0.223 0.000 1.021 197 V CA -0.739 61.471 62.300 -0.150 0.000 0.838 197 V CB 1.010 32.778 31.823 -0.092 0.000 0.999 197 V HN 0.700 nan 8.190 nan 0.000 0.447 198 M N 3.246 122.582 119.600 -0.440 0.000 2.238 198 M HA 0.109 4.589 4.480 -0.000 0.000 0.350 198 M C 0.711 176.785 176.300 -0.376 0.000 1.321 198 M CA 0.647 55.604 55.300 -0.571 0.000 1.097 198 M CB 0.850 32.720 32.600 -1.217 0.000 1.713 198 M HN 0.666 nan 8.290 nan 0.000 0.455 199 S N 2.049 117.657 115.700 -0.153 0.000 2.448 199 S HA 0.156 4.626 4.470 -0.000 0.000 0.279 199 S C 1.056 175.753 174.600 0.162 0.000 1.195 199 S CA -0.566 57.647 58.200 0.022 0.000 1.051 199 S CB 0.542 63.764 63.200 0.035 0.000 0.948 199 S HN 0.678 nan 8.310 nan 0.000 0.493 200 S N 3.964 119.851 115.700 0.311 0.000 2.355 200 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 200 S C 1.760 176.556 174.600 0.327 0.000 1.031 200 S CA 1.283 59.756 58.200 0.454 0.000 0.993 200 S CB -0.408 63.152 63.200 0.599 0.000 0.859 200 S HN 0.981 nan 8.310 nan 0.000 0.453 201 D N 2.219 122.811 120.400 0.321 0.000 2.123 201 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 201 D C 1.274 177.795 176.300 0.370 0.000 0.992 201 D CA 1.178 55.421 54.000 0.405 0.000 0.833 201 D CB -0.823 40.188 40.800 0.351 0.000 0.954 201 D HN 0.215 nan 8.370 nan 0.000 0.455 202 N N 0.400 119.259 118.700 0.265 0.000 2.188 202 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 202 N C 2.085 177.749 175.510 0.257 0.000 1.018 202 N CA 0.858 54.055 53.050 0.245 0.000 0.858 202 N CB -0.478 38.104 38.487 0.158 0.000 0.989 202 N HN 0.178 nan 8.380 nan 0.000 0.426 203 V N 0.439 120.488 119.914 0.226 0.000 2.427 203 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 203 V C 2.317 178.529 176.094 0.196 0.000 1.051 203 V CA 0.962 63.390 62.300 0.214 0.000 1.048 203 V CB -0.408 31.583 31.823 0.281 0.000 0.666 203 V HN 0.071 nan 8.190 nan 0.000 0.456 204 V N 0.293 120.291 119.914 0.140 0.000 2.427 204 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 204 V C 2.707 178.927 176.094 0.209 0.000 1.051 204 V CA 1.837 64.132 62.300 -0.009 0.000 1.048 204 V CB -0.950 30.695 31.823 -0.296 0.000 0.666 204 V HN 0.553 nan 8.190 nan 0.000 0.456 205 A N -0.282 122.770 122.820 0.387 0.000 1.908 205 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 205 A C 2.118 179.878 177.584 0.294 0.000 1.181 205 A CA 2.202 54.501 52.037 0.436 0.000 0.627 205 A CB -0.753 18.483 19.000 0.393 0.000 0.818 205 A HN 0.558 nan 8.150 nan 0.000 0.445 206 F N 0.554 120.549 119.950 0.075 0.000 2.134 206 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 206 F C 1.883 177.623 175.800 -0.100 0.000 1.097 206 F CA 1.701 59.666 58.000 -0.057 0.000 1.264 206 F CB -0.234 38.738 39.000 -0.047 0.000 1.001 206 F HN 0.136 nan 8.300 nan 0.000 0.479 207 L N -1.170 119.998 121.223 -0.092 0.000 2.093 207 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 207 L C 2.337 179.082 176.870 -0.209 0.000 1.085 207 L CA 1.367 56.000 54.840 -0.345 0.000 0.755 207 L CB -0.961 40.887 42.059 -0.351 0.000 0.904 207 L HN 0.189 nan 8.230 nan 0.000 0.435 208 Y N -0.124 120.126 120.300 -0.084 0.000 2.181 208 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 208 Y C 2.669 178.526 175.900 -0.070 0.000 1.146 208 Y CA 1.140 59.215 58.100 -0.043 0.000 1.164 208 Y CB -0.253 38.217 38.460 0.016 0.000 0.982 208 Y HN 0.149 nan 8.280 nan 0.000 0.515 209 A N -0.112 122.722 122.820 0.024 0.000 1.972 209 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 209 A C 2.355 179.857 177.584 -0.137 0.000 1.169 209 A CA 1.611 53.602 52.037 -0.077 0.000 0.635 209 A CB -1.108 17.774 19.000 -0.195 0.000 0.810 209 A HN 0.430 nan 8.150 nan 0.000 0.446 210 A N -0.199 122.474 122.820 -0.245 0.000 1.898 210 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 210 A C 2.160 179.738 177.584 -0.011 0.000 1.181 210 A CA 1.386 53.317 52.037 -0.177 0.000 0.620 210 A CB -0.546 18.284 19.000 -0.284 0.000 0.819 210 A HN 0.467 nan 8.150 nan 0.000 0.442 211 L N -0.546 120.691 121.223 0.023 0.000 1.976 211 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 211 L C 2.518 179.382 176.870 -0.010 0.000 1.071 211 L CA 1.600 56.425 54.840 -0.025 0.000 0.746 211 L CB -0.617 41.423 42.059 -0.033 0.000 0.890 211 L HN 0.363 nan 8.230 nan 0.000 0.432 212 I N 0.234 120.819 120.570 0.025 0.000 2.208 212 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 212 I C 2.109 178.244 176.117 0.030 0.000 1.097 212 I CA 1.796 63.119 61.300 0.037 0.000 1.363 212 I CB -0.482 37.561 38.000 0.072 0.000 1.051 212 I HN 0.391 nan 8.210 nan 0.000 0.413 213 N N 0.654 119.360 118.700 0.009 0.000 2.571 213 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 213 N C 1.144 176.661 175.510 0.011 0.000 1.154 213 N CA 1.131 54.187 53.050 0.009 0.000 0.907 213 N CB 0.325 38.803 38.487 -0.015 0.000 0.977 213 N HN 0.396 nan 8.380 nan 0.000 0.449 214 G N -0.727 108.073 108.800 0.000 0.000 2.184 214 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.206 214 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.206 214 G C -0.625 174.272 174.900 -0.005 0.000 0.995 214 G CA -0.154 44.943 45.100 -0.004 0.000 0.651 214 G HN 0.469 nan 8.290 nan 0.000 0.511 215 E N 0.056 120.258 120.200 0.002 0.000 2.175 215 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 215 E C 0.739 177.217 176.600 -0.205 0.000 0.969 215 E CA -0.793 55.623 56.400 0.027 0.000 0.796 215 E CB 1.159 30.962 29.700 0.171 0.000 1.104 215 E HN 0.339 nan 8.360 nan 0.000 0.395 216 R N 2.276 122.591 120.500 -0.309 0.000 2.568 216 R HA 0.039 4.378 4.340 -0.000 0.000 0.254 216 R C 1.787 177.663 176.300 -0.706 0.000 0.925 216 R CA -0.108 55.603 56.100 -0.648 0.000 1.025 216 R CB 0.137 30.229 30.300 -0.346 0.000 1.428 216 R HN 0.767 nan 8.270 nan 0.000 0.573 217 W N 2.545 123.627 121.300 -0.362 0.000 2.285 217 W HA -0.290 4.370 4.660 -0.001 0.000 0.290 217 W C 0.787 177.176 176.519 -0.215 0.000 1.217 217 W CA 1.145 58.360 57.345 -0.216 0.000 1.207 217 W CB -0.892 28.527 29.460 -0.068 0.000 1.136 217 W HN 0.059 nan 8.180 nan 0.000 0.546 218 F N 0.493 119.970 119.950 -0.788 0.000 2.797 218 F HA 0.513 5.040 4.527 -0.000 0.000 0.302 218 F C 0.525 176.055 175.800 -0.450 0.000 1.130 218 F CA -0.719 56.745 58.000 -0.894 0.000 1.387 218 F CB -1.393 36.657 39.000 -1.584 0.000 1.107 218 F HN -0.307 nan 8.300 nan 0.000 0.577 219 V N 2.330 121.828 119.914 -0.695 0.000 2.432 219 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 219 V C 0.284 176.226 176.094 -0.253 0.000 1.043 219 V CA -0.035 61.997 62.300 -0.446 0.000 0.925 219 V CB 1.315 32.812 31.823 -0.542 0.000 0.985 219 V HN 0.542 nan 8.190 nan 0.000 0.466 220 T N 1.501 115.951 114.554 -0.173 0.000 2.888 220 T HA 0.340 4.690 4.350 -0.000 0.000 0.288 220 T C 0.397 175.035 174.700 -0.104 0.000 1.063 220 T CA -0.927 61.103 62.100 -0.116 0.000 1.010 220 T CB 1.191 70.010 68.868 -0.081 0.000 1.214 220 T HN 0.579 nan 8.240 nan 0.000 0.533 221 N N 0.951 119.604 118.700 -0.078 0.000 2.747 221 N HA 0.083 4.822 4.740 -0.000 0.000 0.252 221 N C -0.508 174.965 175.510 -0.062 0.000 1.352 221 N CA -0.164 52.846 53.050 -0.066 0.000 0.960 221 N CB -0.723 37.734 38.487 -0.050 0.000 1.303 221 N HN 0.660 nan 8.380 nan 0.000 0.518 222 T N -1.620 112.889 114.554 -0.075 0.000 2.864 222 T HA 0.470 4.819 4.350 -0.000 0.000 0.299 222 T C -0.970 173.681 174.700 -0.081 0.000 1.166 222 T CA -0.707 61.351 62.100 -0.071 0.000 1.007 222 T CB 2.185 71.010 68.868 -0.072 0.000 1.219 222 T HN 0.074 nan 8.240 nan 0.000 0.506 223 S N 0.872 116.530 115.700 -0.069 0.000 2.540 223 S HA 0.745 5.215 4.470 -0.000 0.000 0.275 223 S C -1.466 173.099 174.600 -0.058 0.000 1.123 223 S CA -0.756 57.402 58.200 -0.070 0.000 0.907 223 S CB 1.251 64.420 63.200 -0.052 0.000 1.081 223 S HN 0.767 nan 8.310 nan 0.000 0.476 224 M N 4.428 123.991 119.600 -0.063 0.000 2.197 224 M HA 0.453 4.932 4.480 -0.000 0.000 0.301 224 M C -0.121 176.178 176.300 -0.001 0.000 0.987 224 M CA -0.491 54.792 55.300 -0.029 0.000 0.921 224 M CB 1.569 34.147 32.600 -0.037 0.000 1.569 224 M HN 0.749 nan 8.290 nan 0.000 0.431 225 S N 4.213 119.928 115.700 0.025 0.000 2.573 225 S HA 0.114 4.583 4.470 -0.000 0.000 0.277 225 S C 1.114 175.767 174.600 0.087 0.000 1.346 225 S CA -0.680 57.545 58.200 0.042 0.000 1.034 225 S CB 0.855 64.079 63.200 0.040 0.000 0.879 225 S HN 0.975 nan 8.310 nan 0.000 0.528 226 L N 0.983 122.259 121.223 0.088 0.000 1.978 226 L HA -0.203 4.137 4.340 -0.000 0.000 0.218 226 L C 2.935 179.902 176.870 0.161 0.000 1.075 226 L CA 2.453 57.375 54.840 0.137 0.000 0.767 226 L CB -0.645 41.482 42.059 0.114 0.000 0.890 226 L HN 1.029 nan 8.230 nan 0.000 0.434 227 E N -0.555 119.710 120.200 0.109 0.000 2.070 227 E HA -0.245 4.104 4.350 -0.000 0.000 0.197 227 E C 2.046 178.701 176.600 0.091 0.000 1.004 227 E CA 1.962 58.416 56.400 0.090 0.000 0.805 227 E CB 0.056 29.794 29.700 0.063 0.000 0.744 227 E HN 0.634 nan 8.360 nan 0.000 0.451 228 S N 0.045 115.804 115.700 0.098 0.000 2.368 228 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 228 S C 1.835 176.518 174.600 0.137 0.000 1.029 228 S CA 1.178 59.437 58.200 0.097 0.000 0.988 228 S CB -0.761 62.488 63.200 0.080 0.000 0.838 228 S HN 0.440 nan 8.310 nan 0.000 0.462 229 Y N 3.216 123.559 120.300 0.072 0.000 2.097 229 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 229 Y C 1.814 177.816 175.900 0.170 0.000 1.152 229 Y CA 1.585 59.753 58.100 0.112 0.000 1.136 229 Y CB -1.194 37.301 38.460 0.059 0.000 0.975 229 Y HN 0.259 nan 8.280 nan 0.000 0.498 230 N N -1.033 117.641 118.700 -0.043 0.000 2.334 230 N HA -0.181 4.558 4.740 -0.000 0.000 0.187 230 N C 1.365 176.805 175.510 -0.116 0.000 1.016 230 N CA 1.499 54.480 53.050 -0.116 0.000 0.879 230 N CB -0.086 38.426 38.487 0.043 0.000 0.965 230 N HN 0.435 nan 8.380 nan 0.000 0.438 231 T N -0.929 113.597 114.554 -0.046 0.000 2.894 231 T HA -0.108 4.242 4.350 -0.000 0.000 0.258 231 T C 1.272 175.955 174.700 -0.027 0.000 1.043 231 T CA 0.462 62.552 62.100 -0.018 0.000 1.141 231 T CB -0.330 68.557 68.868 0.032 0.000 0.873 231 T HN 0.443 nan 8.240 nan 0.000 0.449 232 W N 2.521 123.721 121.300 -0.167 0.000 2.381 232 W HA 0.107 4.767 4.660 -0.000 0.000 0.301 232 W C 2.493 178.897 176.519 -0.192 0.000 1.205 232 W CA 0.805 58.059 57.345 -0.152 0.000 1.285 232 W CB -0.630 28.742 29.460 -0.146 0.000 1.133 232 W HN 0.246 nan 8.180 nan 0.000 0.521 233 A N 1.118 123.698 122.820 -0.401 0.000 1.884 233 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 233 A C 1.954 179.308 177.584 -0.384 0.000 1.197 233 A CA 2.571 54.310 52.037 -0.497 0.000 0.637 233 A CB -1.030 17.715 19.000 -0.426 0.000 0.827 233 A HN 0.397 nan 8.150 nan 0.000 0.450 234 K N -1.697 118.548 120.400 -0.259 0.000 2.218 234 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 234 K C 1.588 178.064 176.600 -0.206 0.000 1.046 234 K CA 1.604 57.783 56.287 -0.181 0.000 0.933 234 K CB -0.207 32.224 32.500 -0.115 0.000 0.728 234 K HN 0.501 nan 8.250 nan 0.000 0.454 235 T N -1.000 113.373 114.554 -0.302 0.000 3.129 235 T HA 0.156 4.506 4.350 -0.000 0.000 0.267 235 T C -0.281 174.220 174.700 -0.333 0.000 1.018 235 T CA -0.252 61.696 62.100 -0.252 0.000 0.903 235 T CB -0.057 68.708 68.868 -0.172 0.000 1.067 235 T HN 0.100 nan 8.240 nan 0.000 0.549 236 N N 0.595 118.981 118.700 -0.523 0.000 2.610 236 N HA 0.237 4.977 4.740 -0.000 0.000 0.307 236 N C -0.436 174.949 175.510 -0.208 0.000 1.813 236 N CA -0.253 52.493 53.050 -0.507 0.000 0.901 236 N CB 0.812 38.605 38.487 -1.157 0.000 1.354 236 N HN 0.034 nan 8.380 nan 0.000 0.491 237 S N 0.533 116.151 115.700 -0.135 0.000 3.336 237 S HA -0.239 4.230 4.470 -0.000 0.000 0.362 237 S C -0.599 173.934 174.600 -0.113 0.000 0.941 237 S CA 0.891 59.034 58.200 -0.095 0.000 1.297 237 S CB -1.265 61.880 63.200 -0.091 0.000 0.915 237 S HN 0.420 nan 8.310 nan 0.000 0.527 238 F N -0.028 119.823 119.950 -0.165 0.000 2.619 238 F HA 0.501 5.027 4.527 -0.000 0.000 0.308 238 F C 0.667 176.431 175.800 -0.060 0.000 1.097 238 F CA -0.316 57.645 58.000 -0.066 0.000 0.953 238 F CB 1.731 40.706 39.000 -0.042 0.000 1.287 238 F HN 0.195 nan 8.300 nan 0.000 0.446 239 T N -1.302 113.363 114.554 0.185 0.000 2.824 239 T HA 0.357 4.707 4.350 -0.000 0.000 0.277 239 T C -0.220 174.581 174.700 0.169 0.000 0.975 239 T CA -0.739 61.439 62.100 0.130 0.000 0.966 239 T CB 1.530 70.468 68.868 0.118 0.000 1.054 239 T HN 0.679 nan 8.240 nan 0.000 0.533 240 E N 0.068 120.341 120.200 0.121 0.000 2.319 240 E HA 0.311 4.661 4.350 -0.000 0.000 0.268 240 E C -1.035 175.686 176.600 0.202 0.000 1.050 240 E CA -0.936 55.541 56.400 0.129 0.000 0.878 240 E CB 0.809 30.553 29.700 0.074 0.000 1.066 240 E HN 0.547 nan 8.360 nan 0.000 0.406 241 L N 5.447 126.821 121.223 0.251 0.000 2.283 241 L HA 0.126 4.466 4.340 -0.000 0.000 0.281 241 L C 1.070 178.058 176.870 0.197 0.000 1.033 241 L CA 0.167 55.166 54.840 0.264 0.000 0.848 241 L CB 0.419 42.679 42.059 0.334 0.000 1.226 241 L HN 0.878 nan 8.230 nan 0.000 0.429 242 S N 3.635 119.430 115.700 0.159 0.000 2.369 242 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 242 S C 0.833 175.506 174.600 0.121 0.000 1.043 242 S CA 1.201 59.471 58.200 0.117 0.000 1.074 242 S CB -0.248 63.005 63.200 0.090 0.000 0.962 242 S HN 0.853 nan 8.310 nan 0.000 0.433 243 S N -1.132 114.655 115.700 0.145 0.000 2.672 243 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 243 S C 0.182 174.920 174.600 0.230 0.000 1.171 243 S CA -0.096 58.191 58.200 0.145 0.000 0.817 243 S CB 1.051 64.307 63.200 0.092 0.000 1.150 243 S HN 0.661 nan 8.310 nan 0.000 0.478 244 T N -2.329 112.359 114.554 0.224 0.000 3.069 244 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 244 T C 0.450 175.299 174.700 0.248 0.000 1.053 244 T CA 0.233 62.550 62.100 0.361 0.000 0.964 244 T CB -0.461 68.546 68.868 0.232 0.000 1.005 244 T HN 0.475 nan 8.240 nan 0.000 0.532 245 D N 2.661 123.118 120.400 0.095 0.000 2.149 245 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 245 D C 2.273 178.508 176.300 -0.109 0.000 1.001 245 D CA 1.663 55.664 54.000 0.002 0.000 0.849 245 D CB -0.465 40.329 40.800 -0.009 0.000 0.939 245 D HN 0.625 nan 8.370 nan 0.000 0.449 246 A N 0.196 122.841 122.820 -0.292 0.000 1.972 246 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 246 A C 1.710 178.907 177.584 -0.645 0.000 1.169 246 A CA 0.856 52.557 52.037 -0.559 0.000 0.635 246 A CB -0.799 17.700 19.000 -0.835 0.000 0.810 246 A HN 0.223 nan 8.150 nan 0.000 0.446 247 F N 0.209 120.110 119.950 -0.083 0.000 2.765 247 F HA 0.080 4.606 4.527 -0.001 0.000 0.302 247 F C 2.200 177.864 175.800 -0.228 0.000 1.111 247 F CA 0.390 58.259 58.000 -0.219 0.000 1.359 247 F CB -0.425 38.419 39.000 -0.259 0.000 1.097 247 F HN 0.048 nan 8.300 nan 0.000 0.577 248 S N 1.152 116.838 115.700 -0.023 0.000 2.412 248 S HA -0.395 4.074 4.470 -0.000 0.000 0.246 248 S C 2.095 176.661 174.600 -0.057 0.000 1.073 248 S CA 2.273 60.458 58.200 -0.024 0.000 1.186 248 S CB -0.607 62.576 63.200 -0.029 0.000 1.084 248 S HN 0.573 nan 8.310 nan 0.000 0.434 249 M N 0.647 120.200 119.600 -0.077 0.000 2.229 249 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 249 M C 1.760 177.992 176.300 -0.114 0.000 1.063 249 M CA 1.283 56.538 55.300 -0.076 0.000 1.114 249 M CB -0.205 32.361 32.600 -0.055 0.000 1.387 249 M HN 0.264 nan 8.290 nan 0.000 0.420 250 L N -0.229 120.869 121.223 -0.207 0.000 2.023 250 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 250 L C 2.778 179.474 176.870 -0.289 0.000 1.073 250 L CA 1.162 55.800 54.840 -0.335 0.000 0.745 250 L CB -1.046 40.579 42.059 -0.724 0.000 0.900 250 L HN 0.347 nan 8.230 nan 0.000 0.435 251 A N 0.133 122.755 122.820 -0.331 0.000 1.940 251 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 251 A C 2.508 180.113 177.584 0.036 0.000 1.176 251 A CA 1.885 53.940 52.037 0.031 0.000 0.631 251 A CB -0.740 18.306 19.000 0.077 0.000 0.814 251 A HN 0.424 nan 8.150 nan 0.000 0.446 252 A N 0.148 122.954 122.820 -0.022 0.000 1.902 252 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 252 A C 2.153 179.718 177.584 -0.031 0.000 1.181 252 A CA 1.936 53.960 52.037 -0.022 0.000 0.623 252 A CB -0.373 18.607 19.000 -0.034 0.000 0.818 252 A HN 0.602 nan 8.150 nan 0.000 0.443 253 K N -0.134 120.236 120.400 -0.049 0.000 2.314 253 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 253 K C 1.588 178.161 176.600 -0.045 0.000 1.045 253 K CA 1.701 57.943 56.287 -0.076 0.000 0.988 253 K CB -0.231 32.188 32.500 -0.134 0.000 0.783 253 K HN 0.520 nan 8.250 nan 0.000 0.484 254 T N -3.808 110.755 114.554 0.016 0.000 3.040 254 T HA 0.224 4.573 4.350 -0.000 0.000 0.252 254 T C 1.522 176.230 174.700 0.014 0.000 1.064 254 T CA 0.655 62.777 62.100 0.037 0.000 1.110 254 T CB 0.163 69.119 68.868 0.148 0.000 0.921 254 T HN 0.356 nan 8.240 nan 0.000 0.480 255 G N 0.993 109.810 108.800 0.028 0.000 2.176 255 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.253 255 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.253 255 G C -0.051 174.858 174.900 0.014 0.000 0.979 255 G CA -0.106 44.998 45.100 0.007 0.000 0.641 255 G HN 0.603 nan 8.290 nan 0.000 0.530 256 Q N 1.401 121.233 119.800 0.052 0.000 2.331 256 Q HA 0.525 4.865 4.340 -0.000 0.000 0.257 256 Q C 0.598 176.660 176.000 0.103 0.000 0.957 256 Q CA 0.349 56.157 55.803 0.009 0.000 0.923 256 Q CB 1.520 30.194 28.738 -0.106 0.000 1.212 256 Q HN 0.722 nan 8.270 nan 0.000 0.443 257 S N 0.163 115.891 115.700 0.047 0.000 2.592 257 S HA 0.214 4.683 4.470 -0.000 0.000 0.271 257 S C 1.461 176.094 174.600 0.056 0.000 1.326 257 S CA -0.772 57.479 58.200 0.085 0.000 1.024 257 S CB 1.066 64.288 63.200 0.037 0.000 0.921 257 S HN 0.367 nan 8.310 nan 0.000 0.527 258 V N 2.022 121.999 119.914 0.105 0.000 2.317 258 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 258 V C 2.617 178.628 176.094 -0.137 0.000 1.065 258 V CA 2.478 64.764 62.300 -0.022 0.000 1.049 258 V CB -1.242 30.560 31.823 -0.035 0.000 0.651 258 V HN 0.959 nan 8.190 nan 0.000 0.450 259 E N -0.455 119.697 120.200 -0.080 0.000 2.267 259 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 259 E C 2.222 178.739 176.600 -0.138 0.000 0.998 259 E CA 1.112 57.452 56.400 -0.099 0.000 0.830 259 E CB -0.138 29.538 29.700 -0.040 0.000 0.751 259 E HN 0.615 nan 8.360 nan 0.000 0.491 260 K N 0.454 120.770 120.400 -0.140 0.000 2.062 260 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 260 K C 2.079 178.546 176.600 -0.222 0.000 1.051 260 K CA 0.718 56.909 56.287 -0.160 0.000 0.941 260 K CB -0.005 32.406 32.500 -0.148 0.000 0.719 260 K HN 0.062 nan 8.250 nan 0.000 0.440 261 L N 1.049 122.096 121.223 -0.294 0.000 2.131 261 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 261 L C 2.134 178.788 176.870 -0.359 0.000 1.092 261 L CA 1.008 55.635 54.840 -0.355 0.000 0.759 261 L CB -0.502 41.234 42.059 -0.537 0.000 0.903 261 L HN 0.219 nan 8.230 nan 0.000 0.435 262 L N -0.577 120.410 121.223 -0.394 0.000 2.131 262 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 262 L C 2.260 178.883 176.870 -0.411 0.000 1.092 262 L CA 1.129 55.632 54.840 -0.561 0.000 0.759 262 L CB -0.673 41.037 42.059 -0.581 0.000 0.903 262 L HN 0.302 nan 8.230 nan 0.000 0.435 263 D N 0.013 120.249 120.400 -0.274 0.000 2.117 263 D HA -0.136 4.503 4.640 -0.000 0.000 0.198 263 D C 2.273 178.432 176.300 -0.236 0.000 0.982 263 D CA 1.323 55.192 54.000 -0.217 0.000 0.828 263 D CB 0.189 40.892 40.800 -0.162 0.000 0.967 263 D HN 0.086 nan 8.370 nan 0.000 0.464 264 S N -0.187 115.379 115.700 -0.223 0.000 2.359 264 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 264 S C 2.198 176.656 174.600 -0.237 0.000 1.035 264 S CA 0.817 58.900 58.200 -0.196 0.000 1.018 264 S CB -0.256 62.860 63.200 -0.141 0.000 0.876 264 S HN 0.345 nan 8.310 nan 0.000 0.448 265 I N 1.205 121.606 120.570 -0.282 0.000 2.127 265 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 265 I C 2.204 178.095 176.117 -0.377 0.000 1.075 265 I CA 1.064 62.203 61.300 -0.269 0.000 1.334 265 I CB -0.605 37.215 38.000 -0.299 0.000 1.040 265 I HN 0.148 nan 8.210 nan 0.000 0.405 266 V N 0.776 120.358 119.914 -0.553 0.000 2.324 266 V HA -0.292 3.827 4.120 -0.000 0.000 0.250 266 V C 2.389 178.152 176.094 -0.552 0.000 1.060 266 V CA 1.931 63.651 62.300 -0.966 0.000 1.042 266 V CB -0.825 30.451 31.823 -0.913 0.000 0.650 266 V HN 0.406 nan 8.190 nan 0.000 0.450 267 R N -0.733 119.580 120.500 -0.312 0.000 2.275 267 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 267 R C 2.012 178.297 176.300 -0.025 0.000 0.989 267 R CA 0.584 56.595 56.100 -0.149 0.000 1.016 267 R CB -0.094 30.142 30.300 -0.108 0.000 0.918 267 R HN 0.448 nan 8.270 nan 0.000 0.473 268 L N -0.160 121.056 121.223 -0.011 0.000 2.354 268 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 268 L C 1.870 178.918 176.870 0.297 0.000 1.091 268 L CA 0.373 55.320 54.840 0.179 0.000 0.828 268 L CB -0.320 41.813 42.059 0.123 0.000 0.973 268 L HN 0.138 nan 8.230 nan 0.000 0.461 269 N N 1.105 119.924 118.700 0.198 0.000 2.182 269 N HA -0.246 4.494 4.740 -0.000 0.000 0.192 269 N C 1.521 177.172 175.510 0.235 0.000 1.007 269 N CA 1.438 54.655 53.050 0.277 0.000 0.873 269 N CB 0.075 38.776 38.487 0.357 0.000 0.998 269 N HN 0.241 nan 8.380 nan 0.000 0.436 270 K N -0.786 119.727 120.400 0.189 0.000 2.525 270 K HA 0.207 4.526 4.320 -0.000 0.000 0.192 270 K C 0.567 177.265 176.600 0.163 0.000 1.029 270 K CA 0.625 57.007 56.287 0.158 0.000 1.029 270 K CB 0.177 32.750 32.500 0.121 0.000 0.814 270 K HN 0.299 nan 8.250 nan 0.000 0.503 271 G N 0.780 109.720 108.800 0.233 0.000 2.348 271 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.606 271 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.606 271 G C -0.616 174.578 174.900 0.490 0.000 1.466 271 G CA -0.985 44.264 45.100 0.248 0.000 0.950 271 G HN -0.031 nan 8.290 nan 0.000 0.657 272 F N 1.489 121.534 119.950 0.157 0.000 2.765 272 F HA 0.345 4.871 4.527 -0.000 0.000 0.302 272 F C 2.209 178.035 175.800 0.044 0.000 1.111 272 F CA 0.464 58.599 58.000 0.224 0.000 1.359 272 F CB 0.088 39.250 39.000 0.271 0.000 1.097 272 F HN 1.748 nan 8.300 nan 0.000 0.577 273 G N 0.509 109.436 108.800 0.211 0.000 2.249 273 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.273 273 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.273 273 G C 1.335 176.242 174.900 0.011 0.000 1.036 273 G CA 0.409 45.551 45.100 0.070 0.000 0.824 273 G HN 1.145 nan 8.290 nan 0.000 0.504 274 G N -1.949 106.887 108.800 0.060 0.000 2.176 274 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 274 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 274 G C 0.622 175.526 174.900 0.006 0.000 0.979 274 G CA 1.140 46.255 45.100 0.025 0.000 0.641 274 G HN 0.988 nan 8.290 nan 0.000 0.530 275 R N 0.185 120.667 120.500 -0.031 0.000 2.517 275 R HA 0.719 5.059 4.340 -0.000 0.000 0.250 275 R C 0.713 177.168 176.300 0.259 0.000 1.213 275 R CA 0.337 56.351 56.100 -0.144 0.000 1.146 275 R CB 0.594 30.364 30.300 -0.883 0.000 1.279 275 R HN 0.420 nan 8.270 nan 0.000 0.597 276 T N -2.334 112.423 114.554 0.337 0.000 2.883 276 T HA 0.649 4.999 4.350 -0.000 0.000 0.296 276 T C -0.434 174.674 174.700 0.681 0.000 1.117 276 T CA -0.830 61.609 62.100 0.566 0.000 1.006 276 T CB 1.189 70.258 68.868 0.335 0.000 1.191 276 T HN 0.346 nan 8.240 nan 0.000 0.508 277 I N 1.973 122.930 120.570 0.646 0.000 2.500 277 I HA 0.327 4.496 4.170 -0.000 0.000 0.286 277 I C -0.132 176.243 176.117 0.431 0.000 1.063 277 I CA -1.120 60.424 61.300 0.407 0.000 1.062 277 I CB 1.710 39.805 38.000 0.159 0.000 1.223 277 I HN 0.784 nan 8.210 nan 0.000 0.435 278 L N 5.778 127.137 121.223 0.226 0.000 3.742 278 L HA -0.350 3.990 4.340 -0.000 0.000 0.431 278 L C 1.015 178.037 176.870 0.255 0.000 1.220 278 L CA 0.646 55.611 54.840 0.208 0.000 0.863 278 L CB -1.628 40.522 42.059 0.150 0.000 1.751 278 L HN 0.998 nan 8.230 nan 0.000 0.922 279 S N -3.960 111.863 115.700 0.206 0.000 2.524 279 S HA -0.243 4.227 4.470 -0.000 0.000 0.254 279 S C 0.284 174.948 174.600 0.107 0.000 1.258 279 S CA 1.652 59.903 58.200 0.084 0.000 1.448 279 S CB -0.905 62.243 63.200 -0.087 0.000 1.806 279 S HN 0.549 nan 8.310 nan 0.000 0.630 280 Y N 0.681 121.144 120.300 0.272 0.000 2.301 280 Y HA 0.560 5.110 4.550 -0.001 0.000 0.325 280 Y C 1.619 177.664 175.900 0.242 0.000 1.203 280 Y CA 0.053 58.286 58.100 0.222 0.000 1.255 280 Y CB 0.510 39.104 38.460 0.223 0.000 1.232 280 Y HN 0.095 nan 8.280 nan 0.000 0.501 281 G N 0.220 109.145 108.800 0.209 0.000 2.985 281 G HA2 0.239 4.199 3.960 -0.000 0.000 0.209 281 G HA3 0.239 4.199 3.960 -0.000 0.000 0.209 281 G C -0.069 174.443 174.900 -0.647 0.000 1.165 281 G CA 0.458 45.545 45.100 -0.022 0.000 0.776 281 G HN 0.569 nan 8.290 nan 0.000 0.541 282 S N -1.194 114.126 115.700 -0.634 0.000 2.705 282 S HA 0.647 5.117 4.470 -0.000 0.000 0.280 282 S C -0.656 173.729 174.600 -0.359 0.000 1.174 282 S CA -0.932 56.700 58.200 -0.947 0.000 0.823 282 S CB 1.299 64.245 63.200 -0.423 0.000 1.162 282 S HN -0.005 nan 8.310 nan 0.000 0.487 283 L N 0.726 121.896 121.223 -0.090 0.000 2.461 283 L HA 0.409 4.748 4.340 -0.000 0.000 0.272 283 L C 0.095 176.749 176.870 -0.360 0.000 1.197 283 L CA -0.478 54.368 54.840 0.010 0.000 0.836 283 L CB 0.537 42.714 42.059 0.196 0.000 1.105 283 L HN 0.845 nan 8.230 nan 0.000 0.477 284 C N 2.855 121.661 119.300 -0.823 0.000 2.345 284 C HA 0.410 4.870 4.460 -0.000 0.000 0.323 284 C C 0.403 175.063 174.990 -0.550 0.000 1.276 284 C CA -0.658 57.805 59.018 -0.924 0.000 1.543 284 C CB 0.398 27.111 27.740 -1.711 0.000 2.211 284 C HN 0.930 nan 8.230 nan 0.000 0.493 285 D N 2.933 123.162 120.400 -0.285 0.000 2.593 285 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 285 D C 0.769 177.023 176.300 -0.077 0.000 1.257 285 D CA 0.018 53.950 54.000 -0.113 0.000 0.828 285 D CB -0.087 40.651 40.800 -0.103 0.000 1.049 285 D HN 0.761 nan 8.370 nan 0.000 0.490 286 E N -0.214 119.913 120.200 -0.122 0.000 2.481 286 E HA 0.060 4.409 4.350 -0.000 0.000 0.195 286 E C -0.349 176.058 176.600 -0.322 0.000 1.047 286 E CA 0.340 56.589 56.400 -0.252 0.000 0.867 286 E CB 0.225 29.688 29.700 -0.395 0.000 0.858 286 E HN 0.302 nan 8.360 nan 0.000 0.513 287 F N 0.856 120.810 119.950 0.007 0.000 2.495 287 F HA 0.179 4.705 4.527 -0.000 0.000 0.327 287 F C 0.909 176.761 175.800 0.087 0.000 1.103 287 F CA -1.145 56.894 58.000 0.066 0.000 0.949 287 F CB 1.400 40.481 39.000 0.135 0.000 1.142 287 F HN -0.287 nan 8.300 nan 0.000 0.457 288 T N -0.419 114.277 114.554 0.237 0.000 2.874 288 T HA 0.322 4.671 4.350 -0.000 0.000 0.281 288 T C -2.139 172.673 174.700 0.187 0.000 0.994 288 T CA -1.893 60.312 62.100 0.176 0.000 1.015 288 T CB 1.647 70.576 68.868 0.101 0.000 1.028 288 T HN 0.266 nan 8.240 nan 0.000 0.523 289 P HA -0.059 nan 4.420 nan 0.000 0.215 289 P C 1.620 178.943 177.300 0.038 0.000 1.153 289 P CA 1.185 64.335 63.100 0.084 0.000 0.853 289 P CB -0.199 31.436 31.700 -0.109 0.000 0.788 290 T N -0.817 113.750 114.554 0.023 0.000 2.746 290 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 290 T C 1.701 176.438 174.700 0.061 0.000 1.039 290 T CA 1.252 63.365 62.100 0.021 0.000 1.142 290 T CB -0.650 68.228 68.868 0.016 0.000 0.866 290 T HN 0.279 nan 8.240 nan 0.000 0.444 291 E N 0.139 120.401 120.200 0.102 0.000 2.077 291 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 291 E C 2.243 178.939 176.600 0.161 0.000 0.989 291 E CA 0.933 57.420 56.400 0.145 0.000 0.800 291 E CB -0.031 29.796 29.700 0.213 0.000 0.746 291 E HN 0.233 nan 8.360 nan 0.000 0.452 292 V N 0.933 120.944 119.914 0.163 0.000 2.323 292 V HA -0.239 3.880 4.120 -0.000 0.000 0.244 292 V C 2.225 178.366 176.094 0.078 0.000 1.041 292 V CA 1.392 63.761 62.300 0.115 0.000 1.025 292 V CB -0.318 31.580 31.823 0.124 0.000 0.656 292 V HN 0.294 nan 8.190 nan 0.000 0.451 293 I N -0.242 120.365 120.570 0.062 0.000 2.163 293 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 293 I C 2.768 178.913 176.117 0.046 0.000 1.085 293 I CA 1.754 63.076 61.300 0.037 0.000 1.347 293 I CB -0.430 37.570 38.000 -0.000 0.000 1.044 293 I HN 0.224 nan 8.210 nan 0.000 0.408 294 R N 0.241 120.769 120.500 0.046 0.000 2.105 294 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 294 R C 2.244 178.568 176.300 0.039 0.000 1.135 294 R CA 1.374 57.498 56.100 0.041 0.000 0.967 294 R CB -0.310 30.017 30.300 0.044 0.000 0.861 294 R HN 0.543 nan 8.270 nan 0.000 0.442 295 Q N -0.728 119.103 119.800 0.052 0.000 2.212 295 Q HA 0.008 4.348 4.340 -0.000 0.000 0.199 295 Q C 0.975 176.991 176.000 0.026 0.000 0.950 295 Q CA 0.450 56.275 55.803 0.037 0.000 0.863 295 Q CB 0.203 28.974 28.738 0.055 0.000 0.944 295 Q HN 0.166 nan 8.270 nan 0.000 0.465 296 M N -0.182 119.455 119.600 0.061 0.000 1.703 296 M HA 0.009 4.489 4.480 -0.000 0.000 0.141 296 M C 0.067 176.462 176.300 0.160 0.000 1.136 296 M CA -0.072 55.303 55.300 0.124 0.000 0.771 296 M CB -0.793 31.887 32.600 0.134 0.000 0.942 296 M HN -0.020 nan 8.290 nan 0.000 0.416 297 Y N 1.000 121.299 120.300 -0.001 0.000 2.815 297 Y HA 0.179 4.728 4.550 -0.000 0.000 0.346 297 Y C 1.451 177.350 175.900 -0.001 0.000 1.267 297 Y CA 0.059 58.158 58.100 -0.001 0.000 1.604 297 Y CB -1.414 37.043 38.460 -0.004 0.000 1.218 297 Y HN 0.635 nan 8.280 nan 0.000 0.527 298 G N 3.535 112.348 108.800 0.020 0.000 2.238 298 G HA2 0.157 4.117 3.960 -0.000 0.000 0.234 298 G HA3 0.157 4.117 3.960 -0.000 0.000 0.234 298 G C 0.182 175.100 174.900 0.029 0.000 1.181 298 G CA -0.596 44.508 45.100 0.008 0.000 0.871 298 G HN 0.519 nan 8.290 nan 0.000 0.490 299 V N 0.000 119.927 119.914 0.022 0.000 2.409 299 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 299 V CA 0.000 62.312 62.300 0.019 0.000 1.235 299 V CB 0.000 31.833 31.823 0.017 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556