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 2bs7_1_1 DATA FIRST_RESID 1 DATA SEQUENCE VVSFIGSTEN DVGPSQGSYS STHAMDNLPF VYNTGYNIGY QNANVWRIGG DATA SEQUENCE GFCVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTN YSRGTAMSGN DATA SEQUENCE SWENVFSGWS VGXNYLSTQG LSVHVRPVIL KRNSSAQYSV QKTSIGSIRM DATA SEQUENCE RPYNGSSAGS VQTTVNFSLN PFTLNDT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.755 176.094 -0.565 0.000 1.182 1 V CA 0.000 62.179 62.300 -0.202 0.000 1.235 1 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 2 V N 4.287 123.891 119.914 -0.517 0.000 3.120 2 V HA 1.003 5.125 4.120 0.004 0.000 0.303 2 V C -0.840 175.162 176.094 -0.152 0.000 1.238 2 V CA 0.553 62.547 62.300 -0.511 0.000 1.008 2 V CB 2.670 33.928 31.823 -0.942 0.000 1.064 2 V HN 1.947 nan 8.190 nan 0.000 0.434 3 S N 4.397 120.097 115.700 0.001 0.000 2.556 3 S HA 0.693 5.166 4.470 0.004 0.000 0.271 3 S C -1.233 173.528 174.600 0.269 0.000 1.135 3 S CA -0.539 57.729 58.200 0.114 0.000 0.858 3 S CB 1.693 64.915 63.200 0.037 0.000 1.114 3 S HN 1.222 nan 8.310 nan 0.000 0.468 4 F N 3.182 123.202 119.950 0.117 0.000 2.424 4 F HA 0.582 5.111 4.527 0.004 0.000 0.356 4 F C 0.659 176.401 175.800 -0.096 0.000 1.110 4 F CA -1.359 56.634 58.000 -0.012 0.000 1.161 4 F CB 0.616 39.621 39.000 0.010 0.000 1.115 4 F HN 0.672 nan 8.300 nan 0.000 0.507 5 I N 3.060 123.163 120.570 -0.778 0.000 4.225 5 I HA 0.520 4.693 4.170 0.004 0.000 0.327 5 I C 0.706 176.356 176.117 -0.778 0.000 1.422 5 I CA -0.203 60.725 61.300 -0.620 0.000 1.150 5 I CB -0.054 37.769 38.000 -0.294 0.000 1.192 5 I HN 0.565 nan 8.210 nan 0.000 0.440 6 G N 1.061 109.036 108.800 -1.375 0.000 2.849 6 G HA2 0.657 4.619 3.960 0.004 0.000 0.174 6 G HA3 0.657 4.619 3.960 0.004 0.000 0.174 6 G C -0.782 173.756 174.900 -0.603 0.000 1.370 6 G CA -0.499 44.113 45.100 -0.813 0.000 1.040 6 G HN 0.237 nan 8.290 nan 0.000 0.582 7 S N -1.468 114.121 115.700 -0.185 0.000 2.536 7 S HA 0.458 4.931 4.470 0.004 0.000 0.298 7 S C 0.880 175.535 174.600 0.093 0.000 1.083 7 S CA -0.549 57.646 58.200 -0.008 0.000 0.995 7 S CB 1.948 65.116 63.200 -0.054 0.000 1.058 7 S HN 0.493 nan 8.310 nan 0.000 0.488 8 T N 1.251 115.861 114.554 0.093 0.000 2.857 8 T HA 0.035 4.388 4.350 0.004 0.000 0.266 8 T C 0.211 174.806 174.700 -0.175 0.000 1.048 8 T CA 1.051 63.134 62.100 -0.029 0.000 1.139 8 T CB -0.035 68.816 68.868 -0.030 0.000 0.874 8 T HN 0.432 nan 8.240 nan 0.000 0.455 9 E N 2.507 122.608 120.200 -0.166 0.000 2.145 9 E HA 0.399 4.752 4.350 0.004 0.000 0.270 9 E C -0.738 175.694 176.600 -0.281 0.000 0.906 9 E CA -0.361 55.909 56.400 -0.216 0.000 0.761 9 E CB 0.940 30.569 29.700 -0.117 0.000 1.116 9 E HN 0.316 nan 8.360 nan 0.000 0.408 10 N N 2.437 120.870 118.700 -0.445 0.000 2.296 10 N HA 0.257 5.000 4.740 0.004 0.000 0.294 10 N C -1.133 174.255 175.510 -0.204 0.000 1.033 10 N CA -0.639 52.103 53.050 -0.514 0.000 0.839 10 N CB 1.989 39.782 38.487 -1.156 0.000 1.395 10 N HN 0.226 nan 8.380 nan 0.000 0.479 11 D N 1.103 121.489 120.400 -0.024 0.000 2.264 11 D HA 0.216 4.859 4.640 0.004 0.000 0.250 11 D C -0.064 176.402 176.300 0.276 0.000 1.113 11 D CA -0.112 53.965 54.000 0.128 0.000 0.871 11 D CB 1.954 42.831 40.800 0.128 0.000 1.167 11 D HN 0.063 nan 8.370 nan 0.000 0.447 12 V N 2.142 122.223 119.914 0.278 0.000 2.383 12 V HA 0.652 4.775 4.120 0.004 0.000 0.275 12 V C 0.830 177.087 176.094 0.271 0.000 1.036 12 V CA -0.194 62.297 62.300 0.318 0.000 0.889 12 V CB 0.591 32.580 31.823 0.277 0.000 0.985 12 V HN 0.844 nan 8.190 nan 0.000 0.459 13 G N 6.869 115.828 108.800 0.265 0.000 2.755 13 G HA2 -0.092 3.870 3.960 0.004 0.000 0.686 13 G HA3 -0.092 3.870 3.960 0.004 0.000 0.686 13 G C -2.663 172.377 174.900 0.234 0.000 1.427 13 G CA -0.721 44.521 45.100 0.238 0.000 0.873 13 G HN 0.676 nan 8.290 nan 0.000 0.580 14 P HA 0.382 nan 4.420 nan 0.000 0.275 14 P C 0.405 177.808 177.300 0.171 0.000 1.227 14 P CA 0.151 63.350 63.100 0.166 0.000 0.781 14 P CB 1.450 33.223 31.700 0.121 0.000 0.906 15 S N 2.912 118.691 115.700 0.132 0.000 2.546 15 S HA -0.059 4.414 4.470 0.004 0.000 0.290 15 S C 0.587 175.251 174.600 0.106 0.000 1.290 15 S CA 0.251 58.521 58.200 0.117 0.000 1.069 15 S CB -0.699 62.551 63.200 0.083 0.000 0.846 15 S HN 0.460 nan 8.310 nan 0.000 0.495 16 Q N 0.692 120.565 119.800 0.122 0.000 2.475 16 Q HA -0.150 4.192 4.340 0.004 0.000 0.280 16 Q C 0.423 176.471 176.000 0.081 0.000 1.234 16 Q CA 1.130 56.995 55.803 0.104 0.000 0.873 16 Q CB -2.612 26.160 28.738 0.057 0.000 1.256 16 Q HN 0.933 nan 8.270 nan 0.000 0.475 17 G N 0.457 109.336 108.800 0.131 0.000 2.630 17 G HA2 0.250 4.213 3.960 0.004 0.000 0.236 17 G HA3 0.250 4.213 3.960 0.004 0.000 0.236 17 G C -0.238 174.476 174.900 -0.310 0.000 1.248 17 G CA 0.431 45.465 45.100 -0.110 0.000 0.844 17 G HN 0.236 nan 8.290 nan 0.000 0.588 18 S N 0.461 115.770 115.700 -0.652 0.000 2.640 18 S HA 0.597 5.069 4.470 0.004 0.000 0.320 18 S C -1.339 172.828 174.600 -0.721 0.000 1.097 18 S CA -0.750 57.177 58.200 -0.455 0.000 1.092 18 S CB 0.232 63.309 63.200 -0.205 0.000 0.988 18 S HN 0.410 nan 8.310 nan 0.000 0.470 19 Y N 2.442 122.747 120.300 0.008 0.000 2.328 19 Y HA 0.605 5.159 4.550 0.006 0.000 0.336 19 Y C 0.550 176.558 175.900 0.179 0.000 0.960 19 Y CA -0.675 57.433 58.100 0.014 0.000 1.134 19 Y CB 2.008 40.359 38.460 -0.182 0.000 1.166 19 Y HN 0.522 nan 8.280 nan 0.000 0.464 20 S N 1.328 117.255 115.700 0.379 0.000 2.634 20 S HA 0.786 5.258 4.470 0.004 0.000 0.296 20 S C -0.988 173.813 174.600 0.334 0.000 1.104 20 S CA -0.974 57.465 58.200 0.397 0.000 0.920 20 S CB 2.145 65.465 63.200 0.201 0.000 1.111 20 S HN 0.521 nan 8.310 nan 0.000 0.493 21 S N -0.162 115.658 115.700 0.201 0.000 2.536 21 S HA 0.481 4.954 4.470 0.004 0.000 0.271 21 S C -0.054 174.566 174.600 0.033 0.000 1.134 21 S CA -0.516 57.724 58.200 0.068 0.000 0.897 21 S CB 1.531 64.659 63.200 -0.120 0.000 1.094 21 S HN 0.546 nan 8.310 nan 0.000 0.473 22 T N 2.566 117.139 114.554 0.032 0.000 3.081 22 T HA 0.189 4.541 4.350 0.004 0.000 0.250 22 T C 0.427 175.072 174.700 -0.092 0.000 1.100 22 T CA 0.229 62.307 62.100 -0.036 0.000 1.038 22 T CB -0.332 68.499 68.868 -0.061 0.000 0.962 22 T HN 0.596 nan 8.240 nan 0.000 0.516 23 H N 0.966 119.983 119.070 -0.088 0.000 2.848 23 H HA 0.222 4.783 4.556 0.009 0.000 0.341 23 H C 1.568 176.741 175.328 -0.259 0.000 1.060 23 H CA 0.307 56.288 56.048 -0.112 0.000 1.444 23 H CB 1.019 30.796 29.762 0.025 0.000 1.446 23 H HN 0.213 nan 8.280 nan 0.000 0.583 24 A N 4.152 126.921 122.820 -0.086 0.000 1.884 24 A HA -0.236 4.087 4.320 0.004 0.000 0.219 24 A C 1.502 178.939 177.584 -0.246 0.000 1.197 24 A CA 2.096 54.055 52.037 -0.130 0.000 0.637 24 A CB -0.339 18.624 19.000 -0.061 0.000 0.827 24 A HN 0.993 nan 8.150 nan 0.000 0.450 25 M N -2.116 117.273 119.600 -0.351 0.000 2.879 25 M HA -0.199 4.284 4.480 0.004 0.000 0.218 25 M C 0.444 176.659 176.300 -0.142 0.000 0.518 25 M CA 0.724 55.752 55.300 -0.453 0.000 0.751 25 M CB -1.648 30.579 32.600 -0.621 0.000 2.742 25 M HN 0.570 nan 8.290 nan 0.000 0.557 26 D N 2.133 122.495 120.400 -0.063 0.000 2.117 26 D HA -0.019 4.624 4.640 0.004 0.000 0.198 26 D C 0.526 176.834 176.300 0.013 0.000 0.982 26 D CA 1.753 55.743 54.000 -0.017 0.000 0.828 26 D CB 0.199 40.997 40.800 -0.004 0.000 0.967 26 D HN 0.808 nan 8.370 nan 0.000 0.464 27 N N 0.123 118.846 118.700 0.038 0.000 2.417 27 N HA 0.341 5.084 4.740 0.004 0.000 0.274 27 N C -0.501 175.062 175.510 0.088 0.000 0.987 27 N CA -0.677 52.405 53.050 0.054 0.000 0.912 27 N CB 1.931 40.446 38.487 0.047 0.000 1.177 27 N HN -0.035 nan 8.380 nan 0.000 0.490 28 L N 1.334 122.604 121.223 0.077 0.000 2.421 28 L HA 0.512 4.855 4.340 0.004 0.000 0.263 28 L C -1.783 175.124 176.870 0.061 0.000 1.122 28 L CA -1.973 52.924 54.840 0.095 0.000 0.804 28 L CB 0.181 42.289 42.059 0.080 0.000 1.150 28 L HN 0.385 nan 8.230 nan 0.000 0.457 29 P HA 0.174 nan 4.420 nan 0.000 0.275 29 P C -1.207 176.160 177.300 0.112 0.000 1.228 29 P CA -0.124 63.016 63.100 0.066 0.000 0.786 29 P CB 0.422 32.132 31.700 0.016 0.000 0.927 30 F N 2.894 122.842 119.950 -0.003 0.000 2.467 30 F HA 0.455 4.987 4.527 0.008 0.000 0.336 30 F C -0.988 174.822 175.800 0.016 0.000 1.123 30 F CA -0.940 57.051 58.000 -0.015 0.000 0.964 30 F CB 1.166 40.153 39.000 -0.022 0.000 1.136 30 F HN -0.007 nan 8.300 nan 0.000 0.447 31 V N 6.976 126.358 119.914 -0.886 0.000 2.407 31 V HA 0.177 4.299 4.120 0.004 0.000 0.278 31 V C -0.660 174.869 176.094 -0.942 0.000 1.037 31 V CA -0.694 61.224 62.300 -0.636 0.000 0.900 31 V CB 0.607 32.221 31.823 -0.349 0.000 0.983 31 V HN 0.603 nan 8.190 nan 0.000 0.459 32 Y N 3.118 123.087 120.300 -0.551 0.000 2.402 32 Y HA 0.177 4.730 4.550 0.005 0.000 0.333 32 Y C 0.927 176.667 175.900 -0.265 0.000 1.076 32 Y CA -0.201 57.717 58.100 -0.303 0.000 1.299 32 Y CB 0.491 38.888 38.460 -0.106 0.000 1.197 32 Y HN 0.680 nan 8.280 nan 0.000 0.517 33 N N 1.664 120.286 118.700 -0.131 0.000 2.868 33 N HA 0.038 4.781 4.740 0.004 0.000 0.252 33 N C 0.372 175.823 175.510 -0.099 0.000 1.130 33 N CA -0.101 52.866 53.050 -0.138 0.000 1.026 33 N CB 0.192 38.583 38.487 -0.160 0.000 1.335 33 N HN 0.643 nan 8.380 nan 0.000 0.516 34 T N -0.390 114.090 114.554 -0.123 0.000 3.169 34 T HA 0.297 4.650 4.350 0.004 0.000 0.250 34 T C 1.305 175.869 174.700 -0.227 0.000 1.111 34 T CA -0.004 62.008 62.100 -0.146 0.000 1.010 34 T CB -0.391 68.287 68.868 -0.316 0.000 0.984 34 T HN 0.453 nan 8.240 nan 0.000 0.537 35 G N 2.152 110.759 108.800 -0.321 0.000 2.629 35 G HA2 -0.345 3.618 3.960 0.004 0.000 0.313 35 G HA3 -0.345 3.618 3.960 0.004 0.000 0.313 35 G C 0.147 174.646 174.900 -0.668 0.000 1.217 35 G CA 0.659 45.405 45.100 -0.590 0.000 0.994 35 G HN 0.523 nan 8.290 nan 0.000 0.549 36 Y N 2.138 122.147 120.300 -0.485 0.000 2.584 36 Y HA 0.321 4.875 4.550 0.006 0.000 0.254 36 Y C 2.294 177.873 175.900 -0.534 0.000 1.177 36 Y CA -0.149 57.474 58.100 -0.796 0.000 1.216 36 Y CB -0.133 37.583 38.460 -1.239 0.000 1.172 36 Y HN 0.342 nan 8.280 nan 0.000 0.529 37 N N 0.949 119.535 118.700 -0.189 0.000 2.166 37 N HA -0.079 4.663 4.740 0.004 0.000 0.186 37 N C 0.463 175.964 175.510 -0.015 0.000 1.019 37 N CA 1.171 54.189 53.050 -0.052 0.000 0.856 37 N CB 0.157 38.681 38.487 0.062 0.000 0.993 37 N HN 0.322 nan 8.380 nan 0.000 0.426 38 I N 1.306 121.813 120.570 -0.105 0.000 2.257 38 I HA 0.319 4.492 4.170 0.004 0.000 0.290 38 I C 0.609 176.769 176.117 0.072 0.000 1.137 38 I CA -0.520 60.752 61.300 -0.047 0.000 1.255 38 I CB 0.417 38.272 38.000 -0.242 0.000 1.485 38 I HN -0.093 nan 8.210 nan 0.000 0.534 39 G N 3.631 112.513 108.800 0.137 0.000 2.687 39 G HA2 0.536 4.498 3.960 0.004 0.000 0.291 39 G HA3 0.536 4.498 3.960 0.004 0.000 0.291 39 G C -2.362 172.777 174.900 0.397 0.000 1.420 39 G CA -0.478 44.785 45.100 0.272 0.000 0.796 39 G HN 0.215 nan 8.290 nan 0.000 0.485 40 Y N 0.058 120.566 120.300 0.347 0.000 2.457 40 Y HA 0.732 5.284 4.550 0.003 0.000 0.343 40 Y C -0.563 175.444 175.900 0.179 0.000 0.994 40 Y CA -0.757 57.510 58.100 0.279 0.000 1.031 40 Y CB 2.349 41.007 38.460 0.329 0.000 1.246 40 Y HN 0.707 nan 8.280 nan 0.000 0.449 41 Q N 5.178 124.547 119.800 -0.718 0.000 2.345 41 Q HA 0.447 4.790 4.340 0.004 0.000 0.275 41 Q C -2.276 173.316 176.000 -0.680 0.000 1.063 41 Q CA -0.858 54.566 55.803 -0.631 0.000 0.819 41 Q CB 1.927 30.234 28.738 -0.718 0.000 1.356 41 Q HN 0.731 nan 8.270 nan 0.000 0.418 42 N N 1.954 120.448 118.700 -0.343 0.000 2.542 42 N HA 0.332 5.075 4.740 0.004 0.000 0.288 42 N C -0.886 174.568 175.510 -0.094 0.000 1.115 42 N CA 0.258 53.193 53.050 -0.192 0.000 0.924 42 N CB 1.951 40.431 38.487 -0.013 0.000 1.526 42 N HN 0.684 nan 8.380 nan 0.000 0.515 43 A N 2.784 125.542 122.820 -0.104 0.000 2.206 43 A HA 0.086 4.409 4.320 0.004 0.000 0.211 43 A C 0.097 177.683 177.584 0.002 0.000 1.158 43 A CA 0.603 52.602 52.037 -0.063 0.000 0.761 43 A CB -0.128 18.823 19.000 -0.081 0.000 0.801 43 A HN 0.597 nan 8.150 nan 0.000 0.473 44 N N -0.017 118.675 118.700 -0.013 0.000 2.762 44 N HA 0.309 5.051 4.740 0.004 0.000 0.252 44 N C 0.065 175.517 175.510 -0.097 0.000 1.269 44 N CA -0.072 52.971 53.050 -0.011 0.000 0.799 44 N CB 1.734 40.202 38.487 -0.033 0.000 1.173 44 N HN 0.013 nan 8.380 nan 0.000 0.516 45 V N -0.898 118.954 119.914 -0.103 0.000 3.085 45 V HA 0.306 4.429 4.120 0.004 0.000 0.245 45 V C 0.143 175.849 176.094 -0.647 0.000 1.114 45 V CA 0.639 62.659 62.300 -0.466 0.000 1.108 45 V CB 0.469 31.916 31.823 -0.625 0.000 0.798 45 V HN 0.504 nan 8.190 nan 0.000 0.471 46 W N 0.070 121.429 121.300 0.099 0.000 3.032 46 W HA 0.593 5.255 4.660 0.003 0.000 0.335 46 W C -0.258 176.287 176.519 0.044 0.000 1.154 46 W CA -0.952 56.451 57.345 0.096 0.000 1.204 46 W CB 1.951 31.509 29.460 0.163 0.000 1.416 46 W HN -0.071 nan 8.180 nan 0.000 0.521 47 R N 2.919 123.534 120.500 0.192 0.000 2.407 47 R HA 0.707 5.049 4.340 0.004 0.000 0.303 47 R C -0.467 175.839 176.300 0.011 0.000 0.981 47 R CA -0.240 55.915 56.100 0.093 0.000 0.905 47 R CB 1.204 31.516 30.300 0.020 0.000 1.099 47 R HN 0.585 nan 8.270 nan 0.000 0.459 48 I N -0.444 120.122 120.570 -0.007 0.000 2.969 48 I HA 0.905 5.078 4.170 0.004 0.000 0.307 48 I C -0.602 175.461 176.117 -0.089 0.000 1.149 48 I CA -1.011 60.185 61.300 -0.172 0.000 1.008 48 I CB 2.674 40.596 38.000 -0.130 0.000 1.232 48 I HN 0.719 nan 8.210 nan 0.000 0.435 49 G N 0.557 109.287 108.800 -0.117 0.000 2.547 49 G HA2 0.552 4.514 3.960 0.004 0.000 0.291 49 G HA3 0.552 4.514 3.960 0.004 0.000 0.291 49 G C -0.154 174.732 174.900 -0.023 0.000 1.471 49 G CA -0.234 44.834 45.100 -0.054 0.000 0.798 49 G HN 1.695 nan 8.290 nan 0.000 0.504 50 G N -1.105 107.689 108.800 -0.010 0.000 2.353 50 G HA2 0.380 4.342 3.960 0.004 0.000 0.294 50 G HA3 0.380 4.342 3.960 0.004 0.000 0.294 50 G C 1.640 176.540 174.900 -0.000 0.000 1.077 50 G CA 1.254 46.354 45.100 -0.001 0.000 1.098 50 G HN 2.793 nan 8.290 nan 0.000 0.511 51 G N -1.255 107.529 108.800 -0.027 0.000 2.168 51 G HA2 -0.136 3.826 3.960 0.004 0.000 0.257 51 G HA3 -0.136 3.826 3.960 0.004 0.000 0.257 51 G C 0.484 175.309 174.900 -0.126 0.000 0.997 51 G CA 0.599 45.651 45.100 -0.081 0.000 0.708 51 G HN 1.904 nan 8.290 nan 0.000 0.520 52 F N 0.999 120.799 119.950 -0.252 0.000 2.538 52 F HA 0.471 5.001 4.527 0.004 0.000 0.371 52 F C 0.877 176.408 175.800 -0.448 0.000 1.087 52 F CA -0.240 57.583 58.000 -0.295 0.000 1.250 52 F CB 0.489 39.348 39.000 -0.234 0.000 1.110 52 F HN 0.166 nan 8.300 nan 0.000 0.570 53 C N 6.750 125.424 119.300 -1.044 0.000 2.298 53 C HA 0.745 5.208 4.460 0.004 0.000 0.323 53 C C -0.346 174.012 174.990 -1.054 0.000 1.284 53 C CA -0.976 57.346 59.018 -1.160 0.000 1.577 53 C CB 0.561 27.328 27.740 -1.621 0.000 2.249 53 C HN 0.691 nan 8.230 nan 0.000 0.497 54 V N 3.631 123.309 119.914 -0.394 0.000 2.932 54 V HA 0.932 5.054 4.120 0.004 0.000 0.307 54 V C -0.015 176.236 176.094 0.262 0.000 1.147 54 V CA 0.366 62.672 62.300 0.011 0.000 0.951 54 V CB 2.172 34.058 31.823 0.104 0.000 1.031 54 V HN 1.036 nan 8.190 nan 0.000 0.426 55 G N 4.435 113.320 108.800 0.142 0.000 3.211 55 G HA2 0.801 4.763 3.960 0.004 0.000 0.262 55 G HA3 0.801 4.763 3.960 0.004 0.000 0.262 55 G C -1.712 173.280 174.900 0.153 0.000 1.352 55 G CA -0.860 44.233 45.100 -0.011 0.000 1.004 55 G HN 0.802 nan 8.290 nan 0.000 0.559 56 L N 0.353 121.713 121.223 0.228 0.000 2.408 56 L HA 0.461 4.804 4.340 0.004 0.000 0.268 56 L C -1.361 175.629 176.870 0.200 0.000 0.986 56 L CA -0.999 53.988 54.840 0.245 0.000 0.820 56 L CB 2.496 44.790 42.059 0.392 0.000 1.303 56 L HN 0.320 nan 8.230 nan 0.000 0.411 57 D N 1.195 121.708 120.400 0.189 0.000 2.228 57 D HA 0.679 5.322 4.640 0.004 0.000 0.247 57 D C -0.168 176.409 176.300 0.462 0.000 0.995 57 D CA -0.134 54.030 54.000 0.272 0.000 0.903 57 D CB 2.525 43.445 40.800 0.200 0.000 1.205 57 D HN 0.655 nan 8.370 nan 0.000 0.459 58 G N -0.024 109.044 108.800 0.447 0.000 2.574 58 G HA2 0.619 4.581 3.960 0.004 0.000 0.299 58 G HA3 0.619 4.581 3.960 0.004 0.000 0.299 58 G C -1.198 173.763 174.900 0.101 0.000 1.298 58 G CA -0.654 44.644 45.100 0.330 0.000 0.952 58 G HN 0.324 nan 8.290 nan 0.000 0.477 59 K N 0.600 120.869 120.400 -0.218 0.000 2.550 59 K HA 0.547 4.870 4.320 0.004 0.000 0.252 59 K C -1.628 174.752 176.600 -0.368 0.000 0.943 59 K CA -0.582 55.403 56.287 -0.504 0.000 0.806 59 K CB 2.592 34.300 32.500 -1.319 0.000 1.289 59 K HN 0.336 nan 8.250 nan 0.000 0.435 60 V N 3.852 123.567 119.914 -0.332 0.000 2.435 60 V HA 0.211 4.334 4.120 0.004 0.000 0.290 60 V C -0.153 175.747 176.094 -0.323 0.000 1.030 60 V CA -0.455 61.601 62.300 -0.406 0.000 0.881 60 V CB 1.643 32.992 31.823 -0.791 0.000 0.983 60 V HN 0.874 nan 8.190 nan 0.000 0.445 61 D N 3.017 123.261 120.400 -0.260 0.000 2.367 61 D HA 0.175 4.817 4.640 0.004 0.000 0.207 61 D C 0.675 176.913 176.300 -0.102 0.000 1.034 61 D CA 0.246 54.150 54.000 -0.160 0.000 0.861 61 D CB 0.465 41.190 40.800 -0.125 0.000 0.943 61 D HN 0.357 nan 8.370 nan 0.000 0.515 62 L N 2.713 123.853 121.223 -0.139 0.000 2.467 62 L HA 0.155 4.498 4.340 0.004 0.000 0.270 62 L C -1.891 175.047 176.870 0.115 0.000 1.205 62 L CA -1.374 53.451 54.840 -0.024 0.000 0.828 62 L CB -0.121 41.914 42.059 -0.040 0.000 1.101 62 L HN -0.181 nan 8.230 nan 0.000 0.479 63 P HA 0.063 nan 4.420 nan 0.000 0.275 63 P C -0.658 176.716 177.300 0.124 0.000 1.227 63 P CA -0.254 62.904 63.100 0.096 0.000 0.781 63 P CB 1.155 32.881 31.700 0.044 0.000 0.906 64 V N 4.430 124.372 119.914 0.046 0.000 2.488 64 V HA 0.020 4.142 4.120 0.004 0.000 0.277 64 V C 1.580 177.620 176.094 -0.090 0.000 1.046 64 V CA 0.220 62.452 62.300 -0.113 0.000 0.986 64 V CB 1.121 32.847 31.823 -0.161 0.000 0.989 64 V HN 0.518 nan 8.190 nan 0.000 0.475 65 V N 2.139 121.985 119.914 -0.114 0.000 3.380 65 V HA 0.844 4.967 4.120 0.004 0.000 0.307 65 V C 0.585 176.626 176.094 -0.088 0.000 1.434 65 V CA 0.708 62.965 62.300 -0.073 0.000 1.075 65 V CB -0.209 31.590 31.823 -0.040 0.000 0.954 65 V HN 1.115 nan 8.190 nan 0.000 0.444 66 G N 0.310 109.030 108.800 -0.133 0.000 2.368 66 G HA2 0.490 4.453 3.960 0.004 0.000 0.269 66 G HA3 0.490 4.453 3.960 0.004 0.000 0.269 66 G C -0.777 174.026 174.900 -0.163 0.000 1.291 66 G CA 0.235 45.263 45.100 -0.119 0.000 0.903 66 G HN 1.488 nan 8.290 nan 0.000 0.483 67 S N -1.197 114.424 115.700 -0.132 0.000 2.588 67 S HA 0.792 5.264 4.470 0.004 0.000 0.269 67 S C -1.675 172.859 174.600 -0.110 0.000 1.157 67 S CA -0.698 57.413 58.200 -0.149 0.000 0.824 67 S CB 2.147 65.264 63.200 -0.138 0.000 1.126 67 S HN 1.929 nan 8.310 nan 0.000 0.464 68 L N 1.733 122.887 121.223 -0.115 0.000 2.476 68 L HA 0.461 4.804 4.340 0.004 0.000 0.269 68 L C -1.214 175.613 176.870 -0.072 0.000 0.965 68 L CA 0.086 54.877 54.840 -0.081 0.000 0.845 68 L CB 1.218 43.230 42.059 -0.079 0.000 1.259 68 L HN 1.049 nan 8.230 nan 0.000 0.403 69 D N 4.476 124.848 120.400 -0.047 0.000 2.686 69 D HA -0.188 4.454 4.640 0.004 0.000 0.235 69 D C 1.157 177.433 176.300 -0.040 0.000 1.160 69 D CA 1.585 55.567 54.000 -0.030 0.000 0.645 69 D CB -0.798 39.997 40.800 -0.007 0.000 1.039 69 D HN 1.185 nan 8.370 nan 0.000 0.423 70 G N 0.062 108.828 108.800 -0.057 0.000 2.153 70 G HA2 -0.339 3.624 3.960 0.004 0.000 0.252 70 G HA3 -0.339 3.624 3.960 0.004 0.000 0.252 70 G C 0.097 174.937 174.900 -0.099 0.000 0.994 70 G CA 0.811 45.873 45.100 -0.064 0.000 0.698 70 G HN 0.743 nan 8.290 nan 0.000 0.521 71 Q N 0.339 120.054 119.800 -0.141 0.000 2.323 71 Q HA 0.649 4.992 4.340 0.004 0.000 0.271 71 Q C -0.016 175.824 176.000 -0.267 0.000 1.048 71 Q CA -0.432 55.240 55.803 -0.218 0.000 0.792 71 Q CB 1.453 30.019 28.738 -0.287 0.000 1.280 71 Q HN 0.192 nan 8.270 nan 0.000 0.441 72 S N 3.072 118.565 115.700 -0.344 0.000 2.568 72 S HA 0.193 4.666 4.470 0.004 0.000 0.282 72 S C -0.106 174.153 174.600 -0.568 0.000 1.338 72 S CA -0.113 57.782 58.200 -0.509 0.000 1.045 72 S CB 0.199 62.898 63.200 -0.835 0.000 0.873 72 S HN 0.508 nan 8.310 nan 0.000 0.516 73 I N 2.934 123.232 120.570 -0.454 0.000 2.312 73 I HA 0.284 4.457 4.170 0.004 0.000 0.290 73 I C -0.733 175.168 176.117 -0.360 0.000 1.008 73 I CA -0.201 60.919 61.300 -0.301 0.000 1.226 73 I CB 0.358 38.261 38.000 -0.162 0.000 1.371 73 I HN 0.485 nan 8.210 nan 0.000 0.468 74 Y N 4.274 124.526 120.300 -0.081 0.000 2.308 74 Y HA 0.596 5.149 4.550 0.005 0.000 0.329 74 Y C 1.044 176.920 175.900 -0.040 0.000 1.111 74 Y CA -0.616 57.446 58.100 -0.062 0.000 1.179 74 Y CB 1.251 39.670 38.460 -0.068 0.000 1.201 74 Y HN 0.630 nan 8.280 nan 0.000 0.483 75 G N 2.854 111.721 108.800 0.112 0.000 2.395 75 G HA2 0.419 4.381 3.960 0.004 0.000 0.283 75 G HA3 0.419 4.381 3.960 0.004 0.000 0.283 75 G C 0.175 175.110 174.900 0.058 0.000 1.178 75 G CA -0.413 44.724 45.100 0.061 0.000 0.837 75 G HN 0.807 nan 8.290 nan 0.000 0.518 76 L N 0.766 122.013 121.223 0.040 0.000 2.526 76 L HA 0.286 4.629 4.340 0.004 0.000 0.210 76 L C 1.560 178.437 176.870 0.012 0.000 1.048 76 L CA 0.834 55.686 54.840 0.020 0.000 0.852 76 L CB 0.338 42.404 42.059 0.011 0.000 1.128 76 L HN 0.736 nan 8.230 nan 0.000 0.482 77 T N -5.850 108.716 114.554 0.020 0.000 2.681 77 T HA 0.243 4.596 4.350 0.004 0.000 0.296 77 T C 0.491 175.211 174.700 0.034 0.000 1.157 77 T CA -0.683 61.433 62.100 0.027 0.000 1.025 77 T CB 1.644 70.535 68.868 0.040 0.000 1.441 77 T HN -0.193 nan 8.240 nan 0.000 0.504 78 E N 0.482 120.708 120.200 0.042 0.000 2.204 78 E HA -0.083 4.269 4.350 0.004 0.000 0.195 78 E C 1.505 178.137 176.600 0.054 0.000 0.990 78 E CA 1.401 57.827 56.400 0.044 0.000 0.821 78 E CB 0.041 29.769 29.700 0.046 0.000 0.750 78 E HN 0.763 nan 8.360 nan 0.000 0.477 79 E N -0.558 119.687 120.200 0.075 0.000 2.389 79 E HA 0.079 4.432 4.350 0.004 0.000 0.199 79 E C 0.030 176.617 176.600 -0.022 0.000 0.978 79 E CA 0.030 56.474 56.400 0.072 0.000 0.912 79 E CB 1.023 30.850 29.700 0.212 0.000 0.907 79 E HN -0.128 nan 8.360 nan 0.000 0.494 80 V N 0.724 120.635 119.914 -0.005 0.000 2.604 80 V HA 0.692 4.815 4.120 0.004 0.000 0.305 80 V C 0.284 176.388 176.094 0.017 0.000 1.043 80 V CA -0.714 61.571 62.300 -0.024 0.000 0.888 80 V CB 1.687 33.504 31.823 -0.011 0.000 0.995 80 V HN 0.203 nan 8.190 nan 0.000 0.429 81 G N 3.268 112.082 108.800 0.023 0.000 3.140 81 G HA2 0.880 4.843 3.960 0.004 0.000 0.271 81 G HA3 0.880 4.843 3.960 0.004 0.000 0.271 81 G C -1.602 173.335 174.900 0.061 0.000 1.370 81 G CA -0.749 44.376 45.100 0.041 0.000 1.014 81 G HN 0.573 nan 8.290 nan 0.000 0.541 82 L N -0.609 120.662 121.223 0.081 0.000 2.424 82 L HA 0.522 4.865 4.340 0.004 0.000 0.258 82 L C -0.840 176.073 176.870 0.071 0.000 0.995 82 L CA -0.729 54.164 54.840 0.088 0.000 0.821 82 L CB 2.509 44.639 42.059 0.119 0.000 1.383 82 L HN 0.239 nan 8.230 nan 0.000 0.410 83 L N 3.022 124.258 121.223 0.021 0.000 2.322 83 L HA 0.641 4.983 4.340 0.004 0.000 0.279 83 L C -0.741 176.041 176.870 -0.147 0.000 1.036 83 L CA -0.509 54.238 54.840 -0.154 0.000 0.807 83 L CB 1.934 43.888 42.059 -0.175 0.000 1.226 83 L HN 0.433 nan 8.230 nan 0.000 0.433 84 I N 1.206 121.562 120.570 -0.357 0.000 2.686 84 I HA 0.414 4.587 4.170 0.004 0.000 0.295 84 I C -1.189 174.689 176.117 -0.399 0.000 1.114 84 I CA -0.547 60.638 61.300 -0.191 0.000 1.038 84 I CB 2.605 40.537 38.000 -0.113 0.000 1.238 84 I HN 0.461 nan 8.210 nan 0.000 0.420 85 W N 6.051 127.195 121.300 -0.261 0.000 2.883 85 W HA 0.655 5.305 4.660 -0.017 0.000 0.335 85 W C -0.887 175.560 176.519 -0.121 0.000 1.083 85 W CA -0.642 56.579 57.345 -0.207 0.000 1.233 85 W CB 2.237 31.480 29.460 -0.363 0.000 1.412 85 W HN 0.196 nan 8.180 nan 0.000 0.490 86 M N 1.947 121.644 119.600 0.162 0.000 2.501 86 M HA 0.777 5.260 4.480 0.004 0.000 0.293 86 M C 0.208 176.601 176.300 0.155 0.000 1.192 86 M CA -0.334 55.029 55.300 0.105 0.000 0.886 86 M CB 2.914 35.536 32.600 0.036 0.000 1.710 86 M HN 0.562 nan 8.290 nan 0.000 0.457 87 G N 0.455 109.333 108.800 0.130 0.000 2.356 87 G HA2 0.223 4.185 3.960 0.004 0.000 0.281 87 G HA3 0.223 4.185 3.960 0.004 0.000 0.281 87 G C -2.086 172.822 174.900 0.014 0.000 1.246 87 G CA -0.669 44.504 45.100 0.121 0.000 0.889 87 G HN 0.591 nan 8.290 nan 0.000 0.486 88 D N -0.589 119.705 120.400 -0.177 0.000 2.369 88 D HA 0.386 5.028 4.640 0.004 0.000 0.241 88 D C 2.071 178.196 176.300 -0.291 0.000 1.271 88 D CA 0.784 54.513 54.000 -0.453 0.000 0.942 88 D CB 0.638 40.799 40.800 -1.066 0.000 1.129 88 D HN 0.308 nan 8.370 nan 0.000 0.476 89 T N 0.424 114.801 114.554 -0.295 0.000 2.594 89 T HA -0.257 4.095 4.350 0.004 0.000 0.266 89 T C 0.499 174.969 174.700 -0.383 0.000 1.070 89 T CA 1.364 63.297 62.100 -0.279 0.000 1.166 89 T CB -0.802 67.926 68.868 -0.234 0.000 0.862 89 T HN 0.478 nan 8.240 nan 0.000 0.436 90 N N 0.524 119.021 118.700 -0.338 0.000 2.447 90 N HA 0.056 4.799 4.740 0.004 0.000 0.263 90 N C 0.452 175.746 175.510 -0.360 0.000 1.226 90 N CA -0.191 52.656 53.050 -0.338 0.000 0.906 90 N CB 0.355 38.704 38.487 -0.230 0.000 1.060 90 N HN 0.349 nan 8.380 nan 0.000 0.468 91 Y N 1.266 121.285 120.300 -0.468 0.000 2.193 91 Y HA -0.268 4.285 4.550 0.005 0.000 0.285 91 Y C 2.475 178.002 175.900 -0.622 0.000 1.166 91 Y CA 0.839 58.490 58.100 -0.749 0.000 1.181 91 Y CB 0.107 37.599 38.460 -1.615 0.000 0.976 91 Y HN 0.580 nan 8.280 nan 0.000 0.520 92 S N -0.245 115.263 115.700 -0.319 0.000 2.419 92 S HA -0.162 4.311 4.470 0.004 0.000 0.235 92 S C 1.672 176.262 174.600 -0.017 0.000 1.019 92 S CA 0.980 59.120 58.200 -0.100 0.000 0.982 92 S CB -0.181 62.987 63.200 -0.053 0.000 0.789 92 S HN 0.357 nan 8.310 nan 0.000 0.490 93 R N 1.415 121.888 120.500 -0.045 0.000 2.310 93 R HA 0.158 4.501 4.340 0.004 0.000 0.202 93 R C 1.068 177.424 176.300 0.093 0.000 0.933 93 R CA -0.057 56.050 56.100 0.011 0.000 1.054 93 R CB -0.893 29.364 30.300 -0.070 0.000 0.985 93 R HN 0.313 nan 8.270 nan 0.000 0.489 94 G N 1.109 109.998 108.800 0.148 0.000 2.353 94 G HA2 0.035 3.998 3.960 0.004 0.000 0.239 94 G HA3 0.035 3.998 3.960 0.004 0.000 0.239 94 G C -0.391 174.742 174.900 0.388 0.000 1.295 94 G CA 0.095 45.374 45.100 0.299 0.000 0.884 94 G HN -0.013 nan 8.290 nan 0.000 0.537 95 T N 1.653 116.398 114.554 0.318 0.000 2.767 95 T HA 0.527 4.880 4.350 0.004 0.000 0.288 95 T C 0.724 175.512 174.700 0.146 0.000 0.963 95 T CA 0.050 62.296 62.100 0.244 0.000 1.019 95 T CB 1.430 70.395 68.868 0.162 0.000 0.923 95 T HN 0.873 nan 8.240 nan 0.000 0.468 96 A N 5.512 128.346 122.820 0.025 0.000 2.520 96 A HA 0.411 4.733 4.320 0.004 0.000 0.245 96 A C 0.480 177.915 177.584 -0.248 0.000 1.072 96 A CA -0.174 51.601 52.037 -0.437 0.000 0.761 96 A CB -0.122 18.678 19.000 -0.334 0.000 1.004 96 A HN 0.680 nan 8.150 nan 0.000 0.499 97 M N 2.040 121.469 119.600 -0.285 0.000 2.277 97 M HA 0.435 4.918 4.480 0.004 0.000 0.350 97 M C -0.044 176.243 176.300 -0.021 0.000 1.180 97 M CA 0.185 55.442 55.300 -0.072 0.000 1.103 97 M CB 1.007 33.602 32.600 -0.008 0.000 1.577 97 M HN 0.616 nan 8.290 nan 0.000 0.459 98 S N 0.588 116.296 115.700 0.014 0.000 2.541 98 S HA 0.868 5.341 4.470 0.004 0.000 0.280 98 S C 0.017 174.641 174.600 0.041 0.000 1.112 98 S CA -0.124 58.055 58.200 -0.035 0.000 0.925 98 S CB 2.130 65.279 63.200 -0.084 0.000 1.067 98 S HN 1.156 nan 8.310 nan 0.000 0.479 99 G N 2.527 111.338 108.800 0.017 0.000 2.782 99 G HA2 -0.209 3.754 3.960 0.004 0.000 0.228 99 G HA3 -0.209 3.754 3.960 0.004 0.000 0.228 99 G C -0.396 174.579 174.900 0.125 0.000 1.372 99 G CA -0.084 45.046 45.100 0.050 0.000 0.862 99 G HN 0.758 nan 8.290 nan 0.000 0.547 100 N N -0.306 118.418 118.700 0.040 0.000 2.200 100 N HA 0.392 5.134 4.740 0.004 0.000 0.224 100 N C 0.184 175.628 175.510 -0.109 0.000 1.179 100 N CA 0.284 53.318 53.050 -0.028 0.000 0.877 100 N CB 0.992 39.468 38.487 -0.019 0.000 1.072 100 N HN 0.486 nan 8.380 nan 0.000 0.519 101 S N -0.265 115.395 115.700 -0.066 0.000 2.687 101 S HA 0.317 4.790 4.470 0.004 0.000 0.283 101 S C -0.488 174.071 174.600 -0.068 0.000 1.170 101 S CA -0.727 57.438 58.200 -0.058 0.000 1.008 101 S CB 0.917 64.137 63.200 0.033 0.000 1.026 101 S HN 0.201 nan 8.310 nan 0.000 0.541 102 W N 2.106 123.420 121.300 0.025 0.000 2.264 102 W HA 0.198 4.861 4.660 0.004 0.000 0.331 102 W C 0.619 177.153 176.519 0.025 0.000 1.364 102 W CA 0.215 57.577 57.345 0.028 0.000 1.253 102 W CB 0.389 29.864 29.460 0.025 0.000 1.215 102 W HN 0.401 nan 8.180 nan 0.000 0.561 103 E N 2.609 122.981 120.200 0.287 0.000 2.266 103 E HA 0.085 4.438 4.350 0.004 0.000 0.268 103 E C -0.742 175.965 176.600 0.178 0.000 0.879 103 E CA -1.217 55.288 56.400 0.175 0.000 0.762 103 E CB 1.480 31.242 29.700 0.104 0.000 1.199 103 E HN 0.276 nan 8.360 nan 0.000 0.422 104 N N 1.920 120.689 118.700 0.116 0.000 2.438 104 N HA -0.004 4.739 4.740 0.004 0.000 0.267 104 N C 0.593 176.172 175.510 0.116 0.000 1.222 104 N CA 0.247 53.350 53.050 0.089 0.000 0.930 104 N CB 0.664 39.166 38.487 0.027 0.000 1.083 104 N HN 0.355 nan 8.380 nan 0.000 0.476 105 V N 1.946 121.961 119.914 0.167 0.000 3.556 105 V HA 0.449 4.571 4.120 0.004 0.000 0.287 105 V C -0.240 176.026 176.094 0.288 0.000 1.422 105 V CA -0.111 62.307 62.300 0.198 0.000 1.038 105 V CB -0.416 31.525 31.823 0.196 0.000 0.850 105 V HN 0.384 nan 8.190 nan 0.000 0.437 106 F N 1.661 121.659 119.950 0.079 0.000 2.915 106 F HA 0.583 5.112 4.527 0.003 0.000 0.350 106 F C 1.044 176.867 175.800 0.038 0.000 1.248 106 F CA -0.733 57.313 58.000 0.077 0.000 1.084 106 F CB 1.535 40.604 39.000 0.116 0.000 1.391 106 F HN 0.070 nan 8.300 nan 0.000 0.548 107 S N 3.380 118.941 115.700 -0.231 0.000 2.420 107 S HA 0.322 4.794 4.470 0.004 0.000 0.237 107 S C 1.089 175.238 174.600 -0.752 0.000 1.023 107 S CA 0.897 58.857 58.200 -0.401 0.000 0.991 107 S CB -0.978 62.087 63.200 -0.225 0.000 0.792 107 S HN 2.173 nan 8.310 nan 0.000 0.488 108 G N 0.027 107.969 108.800 -1.430 0.000 2.525 108 G HA2 0.207 4.170 3.960 0.004 0.000 0.685 108 G HA3 0.207 4.170 3.960 0.004 0.000 0.685 108 G C -0.873 173.925 174.900 -0.170 0.000 1.290 108 G CA -0.383 44.099 45.100 -1.031 0.000 0.915 108 G HN 1.311 nan 8.290 nan 0.000 0.548 109 W N -1.249 120.074 121.300 0.038 0.000 2.989 109 W HA 0.777 5.440 4.660 0.005 0.000 0.344 109 W C -1.055 175.533 176.519 0.116 0.000 1.233 109 W CA -0.782 56.658 57.345 0.159 0.000 1.187 109 W CB 0.727 30.324 29.460 0.227 0.000 1.443 109 W HN 1.216 nan 8.180 nan 0.000 0.573 110 S N 1.662 117.253 115.700 -0.182 0.000 2.498 110 S HA 0.415 4.888 4.470 0.004 0.000 0.317 110 S C -0.550 173.710 174.600 -0.567 0.000 1.090 110 S CA -0.604 57.316 58.200 -0.468 0.000 1.089 110 S CB 2.012 65.049 63.200 -0.272 0.000 0.997 110 S HN 0.482 nan 8.310 nan 0.000 0.470 111 V N 4.204 123.654 119.914 -0.773 0.000 2.686 111 V HA 0.593 4.716 4.120 0.004 0.000 0.295 111 V C 0.994 176.993 176.094 -0.158 0.000 1.055 111 V CA 0.070 62.035 62.300 -0.558 0.000 1.050 111 V CB 0.777 32.356 31.823 -0.407 0.000 0.984 111 V HN 0.945 nan 8.190 nan 0.000 0.482 115 Y N 0.114 120.426 120.300 0.020 0.000 3.036 115 Y HA 0.628 5.181 4.550 0.004 0.000 0.302 115 Y C -1.718 174.201 175.900 0.032 0.000 1.671 115 Y CA -0.612 57.508 58.100 0.033 0.000 1.082 115 Y CB 0.956 39.450 38.460 0.055 0.000 1.632 115 Y HN 0.088 nan 8.280 nan 0.000 0.454 116 L N 1.137 122.224 121.223 -0.227 0.000 2.365 116 L HA 0.743 5.086 4.340 0.004 0.000 0.273 116 L C -0.462 176.501 176.870 0.155 0.000 1.000 116 L CA 0.082 54.858 54.840 -0.107 0.000 0.819 116 L CB 1.598 43.483 42.059 -0.290 0.000 1.284 116 L HN 0.609 nan 8.230 nan 0.000 0.418 117 S N 1.104 116.908 115.700 0.172 0.000 2.873 117 S HA 0.872 5.344 4.470 0.004 0.000 0.303 117 S C -0.966 173.785 174.600 0.251 0.000 1.222 117 S CA 0.264 58.630 58.200 0.277 0.000 0.923 117 S CB 1.342 64.831 63.200 0.482 0.000 1.286 117 S HN 0.812 nan 8.310 nan 0.000 0.571 118 T N 0.158 114.912 114.554 0.333 0.000 2.865 118 T HA 0.732 5.085 4.350 0.004 0.000 0.294 118 T C -1.433 173.544 174.700 0.462 0.000 1.119 118 T CA -0.635 61.654 62.100 0.314 0.000 1.007 118 T CB 1.672 70.655 68.868 0.191 0.000 1.225 118 T HN 0.568 nan 8.240 nan 0.000 0.515 119 Q N -0.032 120.057 119.800 0.483 0.000 2.330 119 Q HA 0.709 5.051 4.340 0.004 0.000 0.269 119 Q C -0.243 176.058 176.000 0.502 0.000 1.022 119 Q CA -0.299 55.852 55.803 0.580 0.000 0.796 119 Q CB 1.493 30.648 28.738 0.694 0.000 1.271 119 Q HN 1.156 nan 8.270 nan 0.000 0.450 120 G N 2.009 110.997 108.800 0.315 0.000 3.107 120 G HA2 0.820 4.782 3.960 0.004 0.000 0.232 120 G HA3 0.820 4.782 3.960 0.004 0.000 0.232 120 G C -1.361 173.680 174.900 0.235 0.000 1.339 120 G CA -0.315 44.912 45.100 0.212 0.000 1.033 120 G HN 0.838 nan 8.290 nan 0.000 0.567 121 L N -2.856 118.450 121.223 0.140 0.000 2.999 121 L HA 0.851 5.194 4.340 0.004 0.000 0.274 121 L C -0.436 176.459 176.870 0.041 0.000 1.044 121 L CA -0.921 54.008 54.840 0.149 0.000 0.943 121 L CB 1.322 43.602 42.059 0.370 0.000 1.522 121 L HN 1.142 nan 8.230 nan 0.000 0.400 122 S N -0.916 114.790 115.700 0.010 0.000 2.565 122 S HA 0.983 5.456 4.470 0.004 0.000 0.269 122 S C -1.473 173.151 174.600 0.040 0.000 1.153 122 S CA -0.510 57.649 58.200 -0.069 0.000 0.835 122 S CB 1.892 64.841 63.200 -0.419 0.000 1.122 122 S HN 1.284 nan 8.310 nan 0.000 0.462 123 V N 2.307 122.311 119.914 0.150 0.000 2.891 123 V HA 0.718 4.840 4.120 0.004 0.000 0.304 123 V C -1.146 175.170 176.094 0.369 0.000 1.171 123 V CA -0.610 61.748 62.300 0.097 0.000 0.943 123 V CB 1.697 33.324 31.823 -0.326 0.000 1.037 123 V HN 1.332 nan 8.190 nan 0.000 0.427 124 H N 1.666 120.873 119.070 0.229 0.000 3.012 124 H HA 0.931 5.487 4.556 0.000 0.000 0.367 124 H C -1.191 174.291 175.328 0.256 0.000 1.211 124 H CA -1.067 55.085 56.048 0.175 0.000 1.139 124 H CB 2.193 31.969 29.762 0.024 0.000 1.838 124 H HN 0.734 nan 8.280 nan 0.000 0.550 125 V N -0.212 119.816 119.914 0.189 0.000 3.078 125 V HA 0.740 4.863 4.120 0.004 0.000 0.311 125 V C -0.795 175.374 176.094 0.124 0.000 1.138 125 V CA -1.172 61.234 62.300 0.177 0.000 1.007 125 V CB 2.251 34.137 31.823 0.104 0.000 1.045 125 V HN 0.953 nan 8.190 nan 0.000 0.432 126 R N 2.458 123.061 120.500 0.171 0.000 2.513 126 R HA 0.613 4.956 4.340 0.004 0.000 0.301 126 R C -2.945 173.353 176.300 -0.004 0.000 0.968 126 R CA -1.832 54.292 56.100 0.040 0.000 0.872 126 R CB 2.675 33.056 30.300 0.135 0.000 1.177 126 R HN 0.629 nan 8.270 nan 0.000 0.444 127 P HA 0.111 nan 4.420 nan 0.000 0.275 127 P C -0.716 176.581 177.300 -0.005 0.000 1.227 127 P CA -0.269 62.788 63.100 -0.073 0.000 0.781 127 P CB 1.106 32.651 31.700 -0.258 0.000 0.906 128 V N 4.310 124.234 119.914 0.016 0.000 2.531 128 V HA 0.274 4.397 4.120 0.004 0.000 0.301 128 V C 0.285 176.402 176.094 0.038 0.000 1.034 128 V CA -0.766 61.550 62.300 0.026 0.000 0.865 128 V CB 1.912 33.731 31.823 -0.006 0.000 0.995 128 V HN 0.376 nan 8.190 nan 0.000 0.424 129 I N 5.870 126.510 120.570 0.117 0.000 2.322 129 I HA 0.234 4.407 4.170 0.004 0.000 0.292 129 I C 0.912 177.060 176.117 0.051 0.000 1.060 129 I CA 0.317 61.644 61.300 0.044 0.000 1.309 129 I CB 0.923 39.013 38.000 0.150 0.000 1.415 129 I HN 0.611 nan 8.210 nan 0.000 0.492 130 L N 5.268 126.497 121.223 0.010 0.000 2.221 130 L HA 0.143 4.485 4.340 0.004 0.000 0.202 130 L C 0.881 177.777 176.870 0.044 0.000 1.074 130 L CA 0.746 55.602 54.840 0.027 0.000 0.795 130 L CB -0.174 41.894 42.059 0.015 0.000 0.960 130 L HN 0.453 nan 8.230 nan 0.000 0.458 131 K N -0.096 120.336 120.400 0.054 0.000 2.375 131 K HA 0.417 4.739 4.320 0.004 0.000 0.249 131 K C -0.528 176.160 176.600 0.147 0.000 0.942 131 K CA -0.994 55.345 56.287 0.087 0.000 0.806 131 K CB 2.307 34.858 32.500 0.086 0.000 1.227 131 K HN -0.145 nan 8.250 nan 0.000 0.430 132 R N 1.411 121.996 120.500 0.141 0.000 2.863 132 R HA 0.138 4.481 4.340 0.004 0.000 0.273 132 R C -0.173 176.256 176.300 0.215 0.000 1.057 132 R CA 0.218 56.426 56.100 0.179 0.000 1.191 132 R CB 0.112 30.476 30.300 0.107 0.000 1.104 132 R HN 0.838 nan 8.270 nan 0.000 0.519 133 N N -1.807 117.005 118.700 0.186 0.000 2.446 133 N HA 0.138 4.881 4.740 0.004 0.000 0.272 133 N C 0.384 175.888 175.510 -0.010 0.000 1.127 133 N CA 0.315 53.398 53.050 0.056 0.000 0.896 133 N CB 1.257 39.683 38.487 -0.101 0.000 1.658 133 N HN 0.455 nan 8.380 nan 0.000 0.483 134 S N 0.691 116.373 115.700 -0.031 0.000 2.387 134 S HA -0.129 4.344 4.470 0.004 0.000 0.226 134 S C 1.805 176.369 174.600 -0.060 0.000 1.026 134 S CA 1.966 60.148 58.200 -0.030 0.000 0.972 134 S CB -0.476 62.711 63.200 -0.022 0.000 0.814 134 S HN 0.694 nan 8.310 nan 0.000 0.477 135 S N 0.061 115.694 115.700 -0.112 0.000 2.447 135 S HA 0.352 4.825 4.470 0.004 0.000 0.233 135 S C 1.715 176.226 174.600 -0.149 0.000 1.006 135 S CA 1.258 59.381 58.200 -0.129 0.000 0.957 135 S CB -0.479 62.625 63.200 -0.160 0.000 0.773 135 S HN 1.865 nan 8.310 nan 0.000 0.507 136 A N -0.086 122.614 122.820 -0.201 0.000 4.284 136 A HA -0.311 4.012 4.320 0.004 0.000 0.264 136 A C 0.650 178.143 177.584 -0.152 0.000 0.856 136 A CA 1.584 53.562 52.037 -0.097 0.000 1.165 136 A CB -2.120 16.888 19.000 0.013 0.000 1.059 136 A HN 0.836 nan 8.150 nan 0.000 0.803 137 Q N -0.828 118.798 119.800 -0.289 0.000 2.271 137 Q HA 0.623 4.966 4.340 0.004 0.000 0.258 137 Q C -1.431 174.363 176.000 -0.343 0.000 0.936 137 Q CA -0.714 55.003 55.803 -0.144 0.000 0.909 137 Q CB 0.692 29.410 28.738 -0.033 0.000 1.253 137 Q HN 0.567 nan 8.270 nan 0.000 0.440 138 Y N 0.995 121.348 120.300 0.088 0.000 2.361 138 Y HA 0.381 4.936 4.550 0.008 0.000 0.337 138 Y C -0.316 175.625 175.900 0.070 0.000 0.965 138 Y CA -0.959 57.185 58.100 0.072 0.000 1.091 138 Y CB 2.200 40.712 38.460 0.086 0.000 1.182 138 Y HN 0.605 nan 8.280 nan 0.000 0.450 139 S N 1.730 117.517 115.700 0.144 0.000 2.454 139 S HA 0.837 5.309 4.470 0.004 0.000 0.306 139 S C -1.049 173.521 174.600 -0.050 0.000 1.100 139 S CA -0.680 57.554 58.200 0.057 0.000 1.087 139 S CB 1.340 64.557 63.200 0.029 0.000 1.019 139 S HN 0.384 nan 8.310 nan 0.000 0.480 140 V N 4.690 124.456 119.914 -0.247 0.000 2.513 140 V HA 0.481 4.604 4.120 0.004 0.000 0.299 140 V C 0.135 176.040 176.094 -0.316 0.000 1.035 140 V CA -0.750 61.317 62.300 -0.390 0.000 0.889 140 V CB 1.723 33.013 31.823 -0.889 0.000 0.988 140 V HN 1.014 nan 8.190 nan 0.000 0.440 141 Q N 3.585 123.271 119.800 -0.191 0.000 2.260 141 Q HA 0.360 4.703 4.340 0.004 0.000 0.238 141 Q C -0.215 175.720 176.000 -0.109 0.000 0.948 141 Q CA -0.848 54.886 55.803 -0.115 0.000 0.895 141 Q CB 1.323 30.021 28.738 -0.067 0.000 1.218 141 Q HN 0.632 nan 8.270 nan 0.000 0.470 142 K N 0.725 121.091 120.400 -0.056 0.000 2.524 142 K HA 0.063 4.385 4.320 0.004 0.000 0.279 142 K C -1.012 175.572 176.600 -0.027 0.000 0.993 142 K CA 0.751 57.023 56.287 -0.026 0.000 1.030 142 K CB 0.235 32.734 32.500 -0.001 0.000 0.891 142 K HN 0.706 nan 8.250 nan 0.000 0.488 143 T N 2.317 116.864 114.554 -0.012 0.000 2.993 143 T HA 0.090 4.443 4.350 0.004 0.000 0.312 143 T C -1.111 173.592 174.700 0.005 0.000 1.115 143 T CA -0.787 61.305 62.100 -0.012 0.000 1.027 143 T CB 1.614 70.465 68.868 -0.028 0.000 1.116 143 T HN 0.545 nan 8.240 nan 0.000 0.464 144 S N 1.546 117.245 115.700 -0.002 0.000 2.549 144 S HA 0.327 4.800 4.470 0.004 0.000 0.283 144 S C 1.015 175.611 174.600 -0.007 0.000 1.320 144 S CA -0.444 57.757 58.200 0.001 0.000 1.058 144 S CB -0.103 63.090 63.200 -0.012 0.000 0.882 144 S HN 0.577 nan 8.310 nan 0.000 0.498 145 I N 3.583 124.161 120.570 0.013 0.000 2.900 145 I HA 0.385 4.557 4.170 0.004 0.000 0.251 145 I C 1.409 177.480 176.117 -0.077 0.000 1.102 145 I CA 0.545 61.827 61.300 -0.030 0.000 1.457 145 I CB -0.056 37.956 38.000 0.020 0.000 1.285 145 I HN 0.809 nan 8.210 nan 0.000 0.459 146 G N -0.419 108.385 108.800 0.007 0.000 2.455 146 G HA2 0.330 4.292 3.960 0.004 0.000 0.223 146 G HA3 0.330 4.292 3.960 0.004 0.000 0.223 146 G C -1.418 173.560 174.900 0.130 0.000 1.226 146 G CA -0.192 44.889 45.100 -0.032 0.000 0.948 146 G HN 0.115 nan 8.290 nan 0.000 0.478 147 S N -1.067 114.705 115.700 0.120 0.000 2.625 147 S HA 0.797 5.270 4.470 0.004 0.000 0.271 147 S C -1.462 173.404 174.600 0.444 0.000 1.161 147 S CA -0.669 57.729 58.200 0.331 0.000 0.820 147 S CB 1.897 65.252 63.200 0.259 0.000 1.137 147 S HN 0.745 nan 8.310 nan 0.000 0.470 148 I N 1.994 122.948 120.570 0.639 0.000 2.647 148 I HA 0.565 4.738 4.170 0.004 0.000 0.295 148 I C -0.316 176.160 176.117 0.598 0.000 1.078 148 I CA -0.749 60.936 61.300 0.642 0.000 1.048 148 I CB 2.127 40.507 38.000 0.632 0.000 1.239 148 I HN 0.846 nan 8.210 nan 0.000 0.421 149 R N 5.354 126.122 120.500 0.446 0.000 2.673 149 R HA 0.769 5.112 4.340 0.004 0.000 0.281 149 R C -0.786 175.525 176.300 0.018 0.000 0.991 149 R CA -0.872 55.337 56.100 0.181 0.000 0.896 149 R CB 2.156 32.338 30.300 -0.197 0.000 1.201 149 R HN 0.609 nan 8.270 nan 0.000 0.457 150 M N 1.260 120.721 119.600 -0.231 0.000 2.240 150 M HA 0.315 4.797 4.480 0.004 0.000 0.333 150 M C -0.317 175.838 176.300 -0.243 0.000 1.110 150 M CA 0.123 55.138 55.300 -0.475 0.000 1.173 150 M CB 0.936 32.834 32.600 -1.171 0.000 1.458 150 M HN 0.708 nan 8.290 nan 0.000 0.458 151 R N 3.318 123.732 120.500 -0.144 0.000 2.415 151 R HA 0.485 4.828 4.340 0.004 0.000 0.292 151 R C -2.784 173.483 176.300 -0.056 0.000 1.295 151 R CA -1.755 54.282 56.100 -0.104 0.000 1.137 151 R CB 1.180 31.430 30.300 -0.083 0.000 1.135 151 R HN 0.524 nan 8.270 nan 0.000 0.560 152 P HA 0.051 nan 4.420 nan 0.000 0.271 152 P C -1.451 175.766 177.300 -0.139 0.000 1.216 152 P CA 0.252 63.192 63.100 -0.265 0.000 0.776 152 P CB 0.532 32.044 31.700 -0.314 0.000 0.881 153 Y N -0.572 119.500 120.300 -0.379 0.000 2.715 153 Y HA 0.473 5.026 4.550 0.006 0.000 0.331 153 Y C 0.496 176.234 175.900 -0.270 0.000 1.197 153 Y CA -1.466 56.472 58.100 -0.269 0.000 1.079 153 Y CB 0.194 38.525 38.460 -0.215 0.000 1.298 153 Y HN 0.407 nan 8.280 nan 0.000 0.477 154 N N -0.004 118.636 118.700 -0.100 0.000 2.735 154 N HA -0.129 4.613 4.740 0.004 0.000 0.248 154 N C 0.639 176.020 175.510 -0.215 0.000 1.083 154 N CA 2.173 55.123 53.050 -0.166 0.000 0.703 154 N CB -1.186 37.136 38.487 -0.276 0.000 1.005 154 N HN 1.836 nan 8.380 nan 0.000 0.550 155 G N -2.810 105.884 108.800 -0.177 0.000 2.308 155 G HA2 -0.282 3.681 3.960 0.004 0.000 0.221 155 G HA3 -0.282 3.681 3.960 0.004 0.000 0.221 155 G C 0.321 175.105 174.900 -0.193 0.000 1.032 155 G CA 0.237 45.243 45.100 -0.157 0.000 0.623 155 G HN 0.802 nan 8.290 nan 0.000 0.506 156 S N 0.096 115.594 115.700 -0.336 0.000 2.569 156 S HA 0.517 4.989 4.470 0.004 0.000 0.274 156 S C 0.306 174.765 174.600 -0.236 0.000 1.353 156 S CA 0.961 58.919 58.200 -0.403 0.000 1.023 156 S CB 1.569 64.112 63.200 -1.095 0.000 0.876 156 S HN 1.210 nan 8.310 nan 0.000 0.540 157 S N -0.354 115.329 115.700 -0.028 0.000 2.540 157 S HA 0.584 5.056 4.470 0.004 0.000 0.275 157 S C 0.586 175.280 174.600 0.158 0.000 1.123 157 S CA -0.220 57.998 58.200 0.029 0.000 0.907 157 S CB 1.264 64.469 63.200 0.008 0.000 1.081 157 S HN 0.771 nan 8.310 nan 0.000 0.476 158 A N 3.314 126.191 122.820 0.095 0.000 1.969 158 A HA 0.434 4.756 4.320 0.004 0.000 0.218 158 A C 1.725 179.344 177.584 0.058 0.000 1.169 158 A CA 1.792 53.884 52.037 0.093 0.000 0.635 158 A CB -1.621 17.395 19.000 0.026 0.000 0.810 158 A HN 2.197 nan 8.150 nan 0.000 0.445 159 G N -0.864 107.958 108.800 0.037 0.000 2.557 159 G HA2 -0.325 3.638 3.960 0.004 0.000 0.292 159 G HA3 -0.325 3.638 3.960 0.004 0.000 0.292 159 G C 1.001 175.911 174.900 0.016 0.000 1.162 159 G CA 1.449 46.563 45.100 0.024 0.000 0.964 159 G HN 1.737 nan 8.290 nan 0.000 0.541 160 S N -0.569 115.143 115.700 0.021 0.000 2.730 160 S HA 0.591 5.064 4.470 0.004 0.000 0.244 160 S C 0.431 175.050 174.600 0.031 0.000 1.022 160 S CA 0.709 58.919 58.200 0.018 0.000 1.014 160 S CB 0.775 63.983 63.200 0.014 0.000 0.963 160 S HN 1.187 nan 8.310 nan 0.000 0.540 161 V N 2.938 122.882 119.914 0.050 0.000 2.637 161 V HA 0.172 4.294 4.120 0.004 0.000 0.296 161 V C 0.732 176.878 176.094 0.087 0.000 1.046 161 V CA -0.306 62.051 62.300 0.094 0.000 1.066 161 V CB 0.981 32.878 31.823 0.123 0.000 0.968 161 V HN 0.618 nan 8.190 nan 0.000 0.483 162 Q N 2.550 122.387 119.800 0.062 0.000 2.283 162 Q HA -0.036 4.307 4.340 0.004 0.000 0.301 162 Q C 1.117 177.159 176.000 0.069 0.000 1.063 162 Q CA 0.785 56.539 55.803 -0.082 0.000 0.952 162 Q CB 0.799 29.267 28.738 -0.451 0.000 1.166 162 Q HN 1.034 nan 8.270 nan 0.000 0.381 163 T N -0.794 113.783 114.554 0.039 0.000 3.015 163 T HA 0.148 4.501 4.350 0.004 0.000 0.250 163 T C 0.353 175.182 174.700 0.215 0.000 1.057 163 T CA 0.181 62.349 62.100 0.113 0.000 1.066 163 T CB 0.478 69.326 68.868 -0.035 0.000 0.959 163 T HN 0.466 nan 8.240 nan 0.000 0.488 164 T N 2.769 117.382 114.554 0.099 0.000 2.856 164 T HA 0.707 5.060 4.350 0.004 0.000 0.283 164 T C -0.531 174.202 174.700 0.055 0.000 1.008 164 T CA -0.631 61.564 62.100 0.159 0.000 0.997 164 T CB 2.008 70.966 68.868 0.150 0.000 0.992 164 T HN 0.447 nan 8.240 nan 0.000 0.454 165 V N 0.405 120.397 119.914 0.130 0.000 3.001 165 V HA 0.767 4.890 4.120 0.004 0.000 0.314 165 V C -0.948 175.047 176.094 -0.165 0.000 1.099 165 V CA -1.103 61.154 62.300 -0.072 0.000 0.989 165 V CB 2.233 34.000 31.823 -0.093 0.000 1.040 165 V HN 0.773 nan 8.190 nan 0.000 0.434 166 N N 0.993 119.454 118.700 -0.398 0.000 2.432 166 N HA 0.744 5.487 4.740 0.004 0.000 0.292 166 N C -1.507 173.486 175.510 -0.861 0.000 1.193 166 N CA -0.214 52.605 53.050 -0.385 0.000 0.878 166 N CB 2.083 40.468 38.487 -0.170 0.000 1.252 166 N HN 0.710 nan 8.380 nan 0.000 0.520 167 F N -0.295 119.631 119.950 -0.041 0.000 2.565 167 F HA 0.427 4.959 4.527 0.008 0.000 0.313 167 F C 0.095 175.873 175.800 -0.035 0.000 1.091 167 F CA -0.600 57.366 58.000 -0.055 0.000 0.915 167 F CB 1.996 40.981 39.000 -0.024 0.000 1.208 167 F HN 0.118 nan 8.300 nan 0.000 0.453 168 S N 2.481 118.259 115.700 0.130 0.000 2.526 168 S HA 0.577 5.049 4.470 0.004 0.000 0.293 168 S C -1.357 173.322 174.600 0.131 0.000 1.092 168 S CA -0.575 57.680 58.200 0.091 0.000 0.980 168 S CB 1.944 65.164 63.200 0.034 0.000 1.048 168 S HN 0.519 nan 8.310 nan 0.000 0.483 169 L N 3.821 125.110 121.223 0.111 0.000 2.313 169 L HA 0.409 4.751 4.340 0.004 0.000 0.282 169 L C 0.019 176.964 176.870 0.125 0.000 1.092 169 L CA -0.086 54.840 54.840 0.143 0.000 0.831 169 L CB 0.122 42.256 42.059 0.124 0.000 1.159 169 L HN 0.494 nan 8.230 nan 0.000 0.442 170 N N 5.964 124.771 118.700 0.178 0.000 2.453 170 N HA 0.239 4.982 4.740 0.004 0.000 0.253 170 N C -2.416 173.180 175.510 0.143 0.000 1.252 170 N CA -1.314 51.830 53.050 0.156 0.000 0.917 170 N CB 0.426 39.027 38.487 0.190 0.000 1.117 170 N HN 0.425 nan 8.380 nan 0.000 0.442 171 P HA 0.215 nan 4.420 nan 0.000 0.272 171 P C -0.848 176.527 177.300 0.124 0.000 1.230 171 P CA 0.077 63.162 63.100 -0.025 0.000 0.788 171 P CB 0.319 32.010 31.700 -0.014 0.000 0.949 172 F N -2.742 117.273 119.950 0.108 0.000 2.779 172 F HA 0.724 5.255 4.527 0.006 0.000 0.316 172 F C -1.429 174.442 175.800 0.117 0.000 1.164 172 F CA -0.949 57.137 58.000 0.144 0.000 0.924 172 F CB 0.428 39.620 39.000 0.320 0.000 1.348 172 F HN 0.105 nan 8.300 nan 0.000 0.467 173 T N 2.341 117.219 114.554 0.540 0.000 2.893 173 T HA 0.717 5.069 4.350 0.004 0.000 0.291 173 T C -0.958 173.972 174.700 0.383 0.000 1.028 173 T CA -0.620 61.705 62.100 0.375 0.000 0.995 173 T CB 1.725 70.700 68.868 0.179 0.000 1.051 173 T HN 0.646 nan 8.240 nan 0.000 0.470 174 L N 3.053 124.476 121.223 0.332 0.000 2.322 174 L HA 0.570 4.913 4.340 0.004 0.000 0.281 174 L C -0.512 176.530 176.870 0.288 0.000 1.014 174 L CA -0.957 54.010 54.840 0.212 0.000 0.815 174 L CB 1.277 43.376 42.059 0.067 0.000 1.247 174 L HN 0.605 nan 8.230 nan 0.000 0.421 175 N N 1.122 119.999 118.700 0.294 0.000 2.573 175 N HA 0.185 4.927 4.740 0.004 0.000 0.262 175 N C -1.159 174.539 175.510 0.314 0.000 1.029 175 N CA -0.615 52.588 53.050 0.255 0.000 0.882 175 N CB 1.356 39.940 38.487 0.161 0.000 1.204 175 N HN 0.463 nan 8.380 nan 0.000 0.519 176 D N 1.708 122.294 120.400 0.310 0.000 2.374 176 D HA 0.108 4.751 4.640 0.004 0.000 0.240 176 D C 0.088 176.457 176.300 0.115 0.000 1.229 176 D CA -0.093 54.048 54.000 0.235 0.000 0.895 176 D CB 0.370 41.316 40.800 0.244 0.000 1.046 176 D HN 0.279 nan 8.370 nan 0.000 0.498 177 T N 0.000 114.605 114.554 0.085 0.000 3.816 177 T HA 0.000 4.353 4.350 0.004 0.000 0.228 177 T CA 0.000 62.127 62.100 0.044 0.000 1.349 177 T CB 0.000 68.884 68.868 0.026 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658