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 3it5_1_E DATA FIRST_RESID 2 DATA SEQUENCE PPSNLMQLPW RQGYSWQPNG AHSNTGSGYP YSSFDASYDW PRWGSATYSV DATA SEQUENCE VAAHAGTVRV LSRcQVRVTH PSGWATNYYH MDQIQVSNGQ QVSADTKLGV DATA SEQUENCE YAGNINTALc EGGSSTGPHL HFSLLYNGAF VSLQGASFGP YRINVGTSNY DATA SEQUENCE DNDcRRYYFY NQSAGTTHcA FRPLYNPGLA L 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.052 177.300 -0.413 0.000 1.155 2 P CA 0.000 62.738 63.100 -0.603 0.000 0.800 2 P CB 0.000 31.519 31.700 -0.301 0.000 0.726 3 P HA -0.018 nan 4.420 nan 0.000 0.270 3 P C 1.028 178.192 177.300 -0.226 0.000 1.216 3 P CA 0.242 63.241 63.100 -0.168 0.000 0.788 3 P CB 0.127 31.769 31.700 -0.098 0.000 0.883 4 S N -0.375 115.225 115.700 -0.166 0.000 2.595 4 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 4 S C 1.040 175.553 174.600 -0.145 0.000 0.974 4 S CA 0.754 58.856 58.200 -0.163 0.000 0.942 4 S CB -1.062 62.072 63.200 -0.110 0.000 0.766 4 S HN 0.631 nan 8.310 nan 0.000 0.536 5 N N 0.391 119.010 118.700 -0.134 0.000 2.203 5 N HA 0.140 4.880 4.740 -0.000 0.000 0.207 5 N C 0.950 176.392 175.510 -0.113 0.000 1.130 5 N CA -0.221 52.769 53.050 -0.101 0.000 0.861 5 N CB -0.047 38.401 38.487 -0.066 0.000 1.005 5 N HN 0.391 nan 8.380 nan 0.000 0.507 6 L N -0.231 120.883 121.223 -0.182 0.000 2.221 6 L HA 0.463 4.803 4.340 -0.000 0.000 0.202 6 L C 0.503 177.304 176.870 -0.115 0.000 1.074 6 L CA 1.098 55.812 54.840 -0.210 0.000 0.795 6 L CB -0.036 41.792 42.059 -0.385 0.000 0.960 6 L HN 0.085 nan 8.230 nan 0.000 0.458 7 M N -0.657 118.860 119.600 -0.137 0.000 2.664 7 M HA 0.416 4.896 4.480 -0.000 0.000 0.314 7 M C -0.725 175.612 176.300 0.061 0.000 1.200 7 M CA -0.547 54.755 55.300 0.004 0.000 0.916 7 M CB 2.173 34.728 32.600 -0.076 0.000 1.717 7 M HN 0.147 nan 8.290 nan 0.000 0.470 8 Q N 0.717 120.618 119.800 0.168 0.000 2.882 8 Q HA 0.759 5.099 4.340 -0.000 0.000 0.315 8 Q C -1.539 174.468 176.000 0.011 0.000 1.004 8 Q CA -1.075 54.773 55.803 0.076 0.000 0.777 8 Q CB 1.429 30.130 28.738 -0.062 0.000 1.506 8 Q HN 0.627 nan 8.270 nan 0.000 0.489 9 L N 1.791 122.795 121.223 -0.365 0.000 2.426 9 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 9 L C -1.681 174.588 176.870 -1.003 0.000 1.169 9 L CA -1.797 52.472 54.840 -0.952 0.000 0.836 9 L CB 0.585 41.650 42.059 -1.656 0.000 1.112 9 L HN 0.618 nan 8.230 nan 0.000 0.465 10 P HA -0.010 nan 4.420 nan 0.000 0.259 10 P C -1.086 175.970 177.300 -0.407 0.000 1.480 10 P CA 0.144 62.921 63.100 -0.538 0.000 0.842 10 P CB -0.452 30.911 31.700 -0.561 0.000 1.513 11 W N -1.028 119.885 121.300 -0.646 0.000 2.894 11 W HA 0.600 5.260 4.660 -0.000 0.000 0.345 11 W C -0.111 176.096 176.519 -0.522 0.000 1.152 11 W CA -1.650 55.148 57.345 -0.912 0.000 1.089 11 W CB 0.241 28.504 29.460 -1.994 0.000 1.454 11 W HN -0.382 nan 8.180 nan 0.000 0.589 12 R N 1.930 122.319 120.500 -0.185 0.000 2.538 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.282 12 R C 0.357 176.684 176.300 0.045 0.000 1.009 12 R CA -0.092 55.952 56.100 -0.094 0.000 1.063 12 R CB 0.390 30.558 30.300 -0.221 0.000 0.945 12 R HN 0.575 nan 8.270 nan 0.000 0.414 13 Q N 1.049 120.837 119.800 -0.019 0.000 2.286 13 Q HA 0.025 4.365 4.340 -0.000 0.000 0.290 13 Q C 0.744 176.772 176.000 0.046 0.000 1.049 13 Q CA 1.308 57.077 55.803 -0.056 0.000 0.923 13 Q CB 0.477 29.184 28.738 -0.051 0.000 1.183 13 Q HN 0.892 nan 8.270 nan 0.000 0.383 14 G N 2.723 111.411 108.800 -0.185 0.000 2.176 14 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 14 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 14 G C -0.766 173.975 174.900 -0.265 0.000 0.986 14 G CA -0.002 44.993 45.100 -0.174 0.000 0.643 14 G HN 0.609 nan 8.290 nan 0.000 0.522 15 Y N 0.267 120.508 120.300 -0.098 0.000 2.630 15 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 15 Y C 0.403 176.396 175.900 0.155 0.000 1.051 15 Y CA -0.711 57.442 58.100 0.087 0.000 1.121 15 Y CB 2.351 40.872 38.460 0.101 0.000 1.299 15 Y HN 0.109 nan 8.280 nan 0.000 0.498 16 S N 1.008 116.934 115.700 0.378 0.000 2.756 16 S HA 0.366 4.836 4.470 -0.000 0.000 0.303 16 S C -1.752 172.957 174.600 0.181 0.000 1.135 16 S CA -0.762 57.605 58.200 0.278 0.000 1.066 16 S CB 0.426 63.816 63.200 0.317 0.000 1.008 16 S HN 0.415 nan 8.310 nan 0.000 0.482 17 W N 1.709 122.505 121.300 -0.840 0.000 2.647 17 W HA 0.496 5.156 4.660 -0.000 0.000 0.353 17 W C 0.063 176.220 176.519 -0.603 0.000 1.080 17 W CA -1.363 55.410 57.345 -0.954 0.000 1.208 17 W CB 0.549 28.910 29.460 -1.832 0.000 1.396 17 W HN 0.471 nan 8.180 nan 0.000 0.573 18 Q N 3.585 123.319 119.800 -0.110 0.000 2.360 18 Q HA 0.254 4.594 4.340 -0.000 0.000 0.254 18 Q C -2.065 174.064 176.000 0.214 0.000 0.975 18 Q CA -1.648 54.202 55.803 0.077 0.000 0.912 18 Q CB 1.314 30.221 28.738 0.283 0.000 1.212 18 Q HN -0.070 nan 8.270 nan 0.000 0.452 19 P HA 0.054 nan 4.420 nan 0.000 0.281 19 P C -1.033 176.252 177.300 -0.024 0.000 1.249 19 P CA -0.424 62.834 63.100 0.263 0.000 0.810 19 P CB 0.977 32.777 31.700 0.168 0.000 1.008 20 N N 0.018 118.748 118.700 0.050 0.000 2.643 20 N HA 0.313 5.053 4.740 -0.000 0.000 0.305 20 N C 0.207 175.663 175.510 -0.090 0.000 1.283 20 N CA -0.570 52.248 53.050 -0.387 0.000 0.946 20 N CB -0.553 37.715 38.487 -0.365 0.000 1.149 20 N HN 0.372 nan 8.380 nan 0.000 0.600 21 G N -1.532 107.099 108.800 -0.282 0.000 2.491 21 G HA2 0.471 4.431 3.960 -0.000 0.000 0.242 21 G HA3 0.471 4.431 3.960 -0.000 0.000 0.242 21 G C -0.002 174.604 174.900 -0.490 0.000 1.266 21 G CA -0.041 44.558 45.100 -0.835 0.000 0.844 21 G HN 0.799 nan 8.290 nan 0.000 0.571 22 A N 2.088 124.411 122.820 -0.829 0.000 2.483 22 A HA 0.578 4.898 4.320 -0.000 0.000 0.238 22 A C 0.467 177.802 177.584 -0.416 0.000 1.070 22 A CA 0.126 51.984 52.037 -0.300 0.000 0.770 22 A CB 0.027 18.971 19.000 -0.093 0.000 1.008 22 A HN 1.253 nan 8.150 nan 0.000 0.497 23 H N -0.626 118.198 119.070 -0.409 0.000 2.967 23 H HA 0.559 5.115 4.556 -0.000 0.000 0.318 23 H C -0.401 174.853 175.328 -0.122 0.000 1.375 23 H CA -0.228 55.486 56.048 -0.557 0.000 1.132 23 H CB 0.246 29.295 29.762 -1.189 0.000 1.848 23 H HN 0.823 nan 8.280 nan 0.000 0.524 24 S N -0.159 115.600 115.700 0.100 0.000 2.608 24 S HA -0.059 4.411 4.470 -0.000 0.000 0.261 24 S C 1.037 175.628 174.600 -0.016 0.000 1.314 24 S CA 0.247 58.456 58.200 0.015 0.000 0.992 24 S CB 1.111 64.345 63.200 0.056 0.000 0.935 24 S HN 0.742 nan 8.310 nan 0.000 0.564 25 N N 0.935 119.504 118.700 -0.218 0.000 2.149 25 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 25 N C 1.597 177.088 175.510 -0.032 0.000 1.019 25 N CA 2.201 55.111 53.050 -0.233 0.000 0.857 25 N CB -0.547 37.335 38.487 -1.008 0.000 0.997 25 N HN 0.870 nan 8.380 nan 0.000 0.426 26 T N -5.079 109.450 114.554 -0.042 0.000 3.040 26 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 26 T C 1.348 176.122 174.700 0.123 0.000 1.058 26 T CA 0.362 62.474 62.100 0.019 0.000 0.988 26 T CB 0.189 69.055 68.868 -0.003 0.000 0.993 26 T HN 0.270 nan 8.240 nan 0.000 0.519 27 G N 1.315 110.222 108.800 0.179 0.000 2.176 27 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 27 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 27 G C 0.868 175.916 174.900 0.247 0.000 0.979 27 G CA 0.748 46.007 45.100 0.265 0.000 0.641 27 G HN 1.394 nan 8.290 nan 0.000 0.530 28 S N -1.615 114.191 115.700 0.176 0.000 2.661 28 S HA 0.568 5.038 4.470 -0.000 0.000 0.275 28 S C 1.352 176.052 174.600 0.167 0.000 1.075 28 S CA 1.009 59.314 58.200 0.174 0.000 1.251 28 S CB 0.445 63.725 63.200 0.135 0.000 1.167 28 S HN 1.567 nan 8.310 nan 0.000 0.648 29 G N 0.543 109.423 108.800 0.133 0.000 2.508 29 G HA2 0.538 4.498 3.960 -0.000 0.000 0.278 29 G HA3 0.538 4.498 3.960 -0.000 0.000 0.278 29 G C -1.388 173.599 174.900 0.145 0.000 1.389 29 G CA -0.636 44.532 45.100 0.114 0.000 1.050 29 G HN 0.338 nan 8.290 nan 0.000 0.522 30 Y N 0.355 120.618 120.300 -0.062 0.000 2.492 30 Y HA 0.533 5.083 4.550 -0.000 0.000 0.346 30 Y C -1.886 173.951 175.900 -0.105 0.000 0.997 30 Y CA -1.513 56.478 58.100 -0.182 0.000 1.025 30 Y CB 2.197 40.522 38.460 -0.224 0.000 1.263 30 Y HN 0.510 nan 8.280 nan 0.000 0.454 31 P HA 0.230 nan 4.420 nan 0.000 0.281 31 P C -1.633 175.279 177.300 -0.647 0.000 1.264 31 P CA -0.442 62.094 63.100 -0.940 0.000 0.824 31 P CB 0.950 32.390 31.700 -0.433 0.000 1.092 32 Y N 0.434 120.339 120.300 -0.657 0.000 2.530 32 Y HA 0.093 4.643 4.550 -0.000 0.000 0.340 32 Y C 1.850 177.610 175.900 -0.233 0.000 1.247 32 Y CA -0.393 57.489 58.100 -0.363 0.000 1.727 32 Y CB -0.873 37.417 38.460 -0.284 0.000 1.613 32 Y HN 0.332 nan 8.280 nan 0.000 0.464 33 S N -1.305 114.352 115.700 -0.072 0.000 2.593 33 S HA 0.178 4.648 4.470 -0.000 0.000 0.217 33 S C 0.467 175.016 174.600 -0.086 0.000 0.966 33 S CA -0.171 58.019 58.200 -0.018 0.000 0.914 33 S CB 0.107 63.353 63.200 0.076 0.000 0.776 33 S HN 0.250 nan 8.310 nan 0.000 0.523 34 S N 1.253 116.816 115.700 -0.228 0.000 2.542 34 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 34 S C -0.928 173.437 174.600 -0.391 0.000 1.089 34 S CA -0.897 57.044 58.200 -0.431 0.000 0.961 34 S CB 1.454 64.287 63.200 -0.613 0.000 1.062 34 S HN 0.542 nan 8.310 nan 0.000 0.483 35 F N -0.710 119.140 119.950 -0.166 0.000 2.588 35 F HA 0.745 5.272 4.527 -0.000 0.000 0.310 35 F C -1.035 174.995 175.800 0.384 0.000 1.082 35 F CA -0.991 57.079 58.000 0.116 0.000 0.929 35 F CB 0.944 40.107 39.000 0.273 0.000 1.254 35 F HN 0.288 nan 8.300 nan 0.000 0.455 36 D N 1.571 122.434 120.400 0.771 0.000 2.340 36 D HA 0.676 5.316 4.640 -0.000 0.000 0.251 36 D C -0.845 175.869 176.300 0.691 0.000 1.080 36 D CA -0.160 54.271 54.000 0.718 0.000 0.971 36 D CB 1.945 43.253 40.800 0.846 0.000 1.137 36 D HN 0.942 nan 8.370 nan 0.000 0.475 37 A N 0.236 123.306 122.820 0.415 0.000 2.488 37 A HA 0.591 4.911 4.320 -0.000 0.000 0.298 37 A C -0.969 176.331 177.584 -0.474 0.000 1.044 37 A CA -0.584 51.600 52.037 0.245 0.000 0.693 37 A CB 1.847 21.209 19.000 0.605 0.000 1.272 37 A HN 0.302 nan 8.150 nan 0.000 0.402 38 S N 0.377 115.568 115.700 -0.848 0.000 2.543 38 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 38 S C 0.121 174.163 174.600 -0.930 0.000 1.148 38 S CA -0.381 56.971 58.200 -1.415 0.000 0.914 38 S CB 0.863 62.794 63.200 -2.114 0.000 1.096 38 S HN 1.199 nan 8.310 nan 0.000 0.471 39 Y N 4.072 123.719 120.300 -1.088 0.000 2.097 39 Y HA -0.105 4.445 4.550 -0.000 0.000 0.282 39 Y C 1.572 177.292 175.900 -0.299 0.000 1.152 39 Y CA 2.917 60.563 58.100 -0.757 0.000 1.136 39 Y CB 0.140 38.163 38.460 -0.729 0.000 0.975 39 Y HN 0.796 nan 8.280 nan 0.000 0.498 40 D N -4.478 115.748 120.400 -0.289 0.000 2.500 40 D HA -0.063 4.577 4.640 -0.000 0.000 0.217 40 D C -0.066 176.255 176.300 0.035 0.000 1.159 40 D CA -0.264 53.620 54.000 -0.193 0.000 0.828 40 D CB -1.275 39.486 40.800 -0.065 0.000 1.039 40 D HN 0.419 nan 8.370 nan 0.000 0.512 41 W N 2.158 123.387 121.300 -0.117 0.000 6.905 41 W HA -0.168 4.492 4.660 -0.000 0.000 0.419 41 W C -1.828 174.616 176.519 -0.125 0.000 1.653 41 W CA -0.160 57.120 57.345 -0.108 0.000 1.131 41 W CB -1.934 27.498 29.460 -0.047 0.000 2.876 41 W HN 0.166 nan 8.180 nan 0.000 1.563 42 P HA 0.370 nan 4.420 nan 0.000 0.297 42 P C 0.135 177.365 177.300 -0.117 0.000 1.307 42 P CA -0.396 62.687 63.100 -0.028 0.000 0.773 42 P CB 0.761 32.453 31.700 -0.013 0.000 1.265 43 R N -1.233 119.210 120.500 -0.094 0.000 2.560 43 R HA 0.205 4.545 4.340 -0.000 0.000 0.270 43 R C -0.105 176.123 176.300 -0.120 0.000 1.074 43 R CA -0.283 55.741 56.100 -0.127 0.000 1.140 43 R CB 0.122 30.413 30.300 -0.015 0.000 1.073 43 R HN 0.472 nan 8.270 nan 0.000 0.527 44 W N 0.195 121.505 121.300 0.017 0.000 2.274 44 W HA 0.064 4.724 4.660 0.000 0.000 0.345 44 W C 1.455 177.968 176.519 -0.011 0.000 1.265 44 W CA 1.366 58.710 57.345 -0.000 0.000 1.293 44 W CB 0.224 29.681 29.460 -0.005 0.000 1.175 44 W HN 0.905 nan 8.180 nan 0.000 0.577 45 G N 0.914 109.864 108.800 0.250 0.000 2.175 45 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 45 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 45 G C 0.076 175.005 174.900 0.048 0.000 0.982 45 G CA -0.090 45.079 45.100 0.115 0.000 0.641 45 G HN 0.471 nan 8.290 nan 0.000 0.527 46 S N 0.390 116.108 115.700 0.030 0.000 2.616 46 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 46 S C 0.820 175.361 174.600 -0.097 0.000 1.234 46 S CA 0.177 58.363 58.200 -0.023 0.000 1.028 46 S CB 1.525 64.715 63.200 -0.016 0.000 0.988 46 S HN 1.562 nan 8.310 nan 0.000 0.522 47 A N 2.277 125.003 122.820 -0.156 0.000 2.531 47 A HA 0.463 4.783 4.320 -0.000 0.000 0.236 47 A C 0.795 178.044 177.584 -0.559 0.000 1.062 47 A CA -0.037 51.802 52.037 -0.330 0.000 0.760 47 A CB -0.315 18.479 19.000 -0.344 0.000 0.995 47 A HN 0.835 nan 8.150 nan 0.000 0.501 48 T N -0.841 113.262 114.554 -0.751 0.000 2.905 48 T HA 0.775 5.125 4.350 -0.000 0.000 0.283 48 T C -0.630 173.299 174.700 -1.286 0.000 1.031 48 T CA -0.503 60.948 62.100 -1.081 0.000 1.002 48 T CB 0.833 69.043 68.868 -1.096 0.000 1.200 48 T HN 0.492 nan 8.240 nan 0.000 0.560 49 Y N -0.834 118.971 120.300 -0.825 0.000 2.633 49 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 49 Y C 0.516 176.447 175.900 0.052 0.000 1.045 49 Y CA -1.233 56.698 58.100 -0.282 0.000 1.098 49 Y CB 1.826 40.196 38.460 -0.151 0.000 1.296 49 Y HN 0.661 nan 8.280 nan 0.000 0.494 50 S N 1.267 117.177 115.700 0.350 0.000 2.443 50 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 50 S C -0.378 174.404 174.600 0.304 0.000 1.206 50 S CA -0.513 57.816 58.200 0.214 0.000 1.074 50 S CB -0.244 62.981 63.200 0.041 0.000 0.963 50 S HN 0.332 nan 8.310 nan 0.000 0.501 51 V N 5.402 125.494 119.914 0.297 0.000 2.583 51 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 51 V C 0.437 176.537 176.094 0.010 0.000 1.051 51 V CA -0.395 62.038 62.300 0.222 0.000 1.010 51 V CB 1.030 33.051 31.823 0.331 0.000 0.988 51 V HN 0.691 nan 8.190 nan 0.000 0.478 52 V N 2.335 122.206 119.914 -0.071 0.000 3.001 52 V HA 0.968 5.088 4.120 -0.000 0.000 0.314 52 V C 0.200 176.200 176.094 -0.156 0.000 1.099 52 V CA -1.026 61.195 62.300 -0.131 0.000 0.989 52 V CB 1.778 33.519 31.823 -0.137 0.000 1.040 52 V HN 1.076 nan 8.190 nan 0.000 0.434 53 A N 2.027 124.736 122.820 -0.185 0.000 2.520 53 A HA 0.633 4.953 4.320 -0.000 0.000 0.245 53 A C 1.376 178.936 177.584 -0.041 0.000 1.072 53 A CA 0.306 52.248 52.037 -0.158 0.000 0.761 53 A CB 0.398 19.292 19.000 -0.176 0.000 1.004 53 A HN 2.133 nan 8.150 nan 0.000 0.499 54 A N 2.360 125.249 122.820 0.115 0.000 2.119 54 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 54 A C 0.733 178.441 177.584 0.206 0.000 1.152 54 A CA 1.649 53.788 52.037 0.169 0.000 0.708 54 A CB -0.526 18.737 19.000 0.439 0.000 0.805 54 A HN 1.377 nan 8.150 nan 0.000 0.460 55 H N -5.003 114.162 119.070 0.158 0.000 2.932 55 H HA 0.707 5.263 4.556 -0.000 0.000 0.307 55 H C -0.455 174.947 175.328 0.124 0.000 1.391 55 H CA -0.613 55.500 56.048 0.108 0.000 1.130 55 H CB 0.530 30.348 29.762 0.093 0.000 1.836 55 H HN 0.150 nan 8.280 nan 0.000 0.522 56 A N 0.251 123.252 122.820 0.301 0.000 2.351 56 A HA 0.733 5.053 4.320 -0.000 0.000 0.257 56 A C 0.858 178.689 177.584 0.411 0.000 1.087 56 A CA 0.620 52.814 52.037 0.262 0.000 0.798 56 A CB -0.420 18.724 19.000 0.240 0.000 1.033 56 A HN 1.658 nan 8.150 nan 0.000 0.488 57 G N -0.603 108.327 108.800 0.217 0.000 2.368 57 G HA2 0.447 4.407 3.960 -0.000 0.000 0.269 57 G HA3 0.447 4.407 3.960 -0.000 0.000 0.269 57 G C -0.771 174.182 174.900 0.088 0.000 1.291 57 G CA -0.002 45.212 45.100 0.190 0.000 0.903 57 G HN 1.005 nan 8.290 nan 0.000 0.483 58 T N 0.319 114.922 114.554 0.082 0.000 2.823 58 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 58 T C -0.032 174.694 174.700 0.043 0.000 0.998 58 T CA -0.339 61.787 62.100 0.043 0.000 0.994 58 T CB 1.857 70.741 68.868 0.026 0.000 0.960 58 T HN 0.637 nan 8.240 nan 0.000 0.448 59 V N 3.460 123.387 119.914 0.020 0.000 2.546 59 V HA 0.542 4.662 4.120 -0.000 0.000 0.284 59 V C 0.288 176.396 176.094 0.023 0.000 1.050 59 V CA -0.512 61.798 62.300 0.015 0.000 0.981 59 V CB 1.139 32.957 31.823 -0.008 0.000 0.990 59 V HN 0.673 nan 8.190 nan 0.000 0.474 60 R N 3.584 124.106 120.500 0.037 0.000 2.480 60 R HA 0.567 4.907 4.340 -0.000 0.000 0.306 60 R C -1.444 174.884 176.300 0.046 0.000 0.958 60 R CA -0.434 55.687 56.100 0.036 0.000 0.861 60 R CB 1.819 32.140 30.300 0.035 0.000 1.171 60 R HN 0.469 nan 8.270 nan 0.000 0.445 61 V N 7.839 127.777 119.914 0.038 0.000 2.284 61 V HA 0.112 4.232 4.120 -0.000 0.000 0.260 61 V C 1.454 177.581 176.094 0.055 0.000 1.084 61 V CA -0.308 62.021 62.300 0.048 0.000 0.894 61 V CB 0.524 32.367 31.823 0.034 0.000 1.119 61 V HN 0.793 nan 8.190 nan 0.000 0.484 62 L N 2.465 123.732 121.223 0.075 0.000 2.046 62 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 62 L C 1.140 178.056 176.870 0.077 0.000 1.077 62 L CA 1.414 56.297 54.840 0.073 0.000 0.747 62 L CB -0.403 41.708 42.059 0.086 0.000 0.896 62 L HN 0.833 nan 8.230 nan 0.000 0.432 63 S N -1.719 114.039 115.700 0.096 0.000 2.672 63 S HA 0.278 4.748 4.470 -0.000 0.000 0.271 63 S C 0.476 175.129 174.600 0.089 0.000 1.171 63 S CA -0.848 57.407 58.200 0.092 0.000 0.817 63 S CB 1.533 64.805 63.200 0.120 0.000 1.150 63 S HN 0.252 nan 8.310 nan 0.000 0.478 64 R N -0.772 119.770 120.500 0.071 0.000 2.293 64 R HA 0.002 4.342 4.340 -0.000 0.000 0.219 64 R C 1.478 177.817 176.300 0.066 0.000 1.091 64 R CA 1.495 57.629 56.100 0.056 0.000 1.004 64 R CB -1.269 29.053 30.300 0.036 0.000 0.865 64 R HN 0.806 nan 8.270 nan 0.000 0.469 65 c N -1.851 116.807 118.600 0.096 0.000 3.125 65 c HA 0.383 4.953 4.570 -0.000 0.000 0.284 65 c C 0.171 174.368 174.090 0.178 0.000 1.386 65 c CA -0.819 55.561 56.329 0.086 0.000 1.763 65 c CB -0.527 41.992 42.510 0.015 0.000 2.377 65 c HN 0.494 nan 8.230 nan 0.000 0.620 66 Q N 0.834 120.767 119.800 0.223 0.000 2.284 66 Q HA 0.716 5.056 4.340 -0.000 0.000 0.269 66 Q C -1.991 174.132 176.000 0.206 0.000 1.026 66 Q CA -0.203 55.776 55.803 0.294 0.000 0.831 66 Q CB 2.588 31.532 28.738 0.344 0.000 1.322 66 Q HN 0.298 nan 8.270 nan 0.000 0.419 67 V N 2.950 123.009 119.914 0.242 0.000 2.709 67 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 67 V C -1.014 175.254 176.094 0.291 0.000 1.062 67 V CA -0.770 61.642 62.300 0.187 0.000 0.901 67 V CB 2.156 34.023 31.823 0.073 0.000 1.003 67 V HN 0.741 nan 8.190 nan 0.000 0.425 68 R N 2.904 123.522 120.500 0.197 0.000 2.480 68 R HA 0.770 5.110 4.340 -0.000 0.000 0.306 68 R C -1.753 174.653 176.300 0.177 0.000 0.958 68 R CA -0.316 55.909 56.100 0.208 0.000 0.861 68 R CB 1.917 32.280 30.300 0.104 0.000 1.171 68 R HN 0.495 nan 8.270 nan 0.000 0.445 69 V N 3.955 124.021 119.914 0.253 0.000 2.384 69 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 69 V C -0.511 175.767 176.094 0.307 0.000 1.020 69 V CA -0.631 61.780 62.300 0.186 0.000 0.850 69 V CB 1.827 33.680 31.823 0.050 0.000 0.987 69 V HN 0.854 nan 8.190 nan 0.000 0.436 70 T N 4.378 119.081 114.554 0.249 0.000 2.786 70 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 70 T C -0.407 174.454 174.700 0.268 0.000 0.992 70 T CA -0.278 61.971 62.100 0.248 0.000 0.954 70 T CB 0.491 69.419 68.868 0.101 0.000 0.934 70 T HN 0.723 nan 8.240 nan 0.000 0.440 71 H N 4.333 123.534 119.070 0.219 0.000 2.582 71 H HA 0.171 4.727 4.556 -0.000 0.000 0.345 71 H C -1.869 173.508 175.328 0.081 0.000 1.104 71 H CA -1.980 54.163 56.048 0.158 0.000 1.390 71 H CB 1.717 31.550 29.762 0.118 0.000 1.461 71 H HN 0.275 nan 8.280 nan 0.000 0.551 72 P HA -0.090 nan 4.420 nan 0.000 0.221 72 P C 0.946 178.196 177.300 -0.083 0.000 1.145 72 P CA 1.064 64.028 63.100 -0.228 0.000 0.795 72 P CB 0.305 31.830 31.700 -0.292 0.000 0.775 73 S N -2.045 113.718 115.700 0.104 0.000 2.603 73 S HA 0.255 4.725 4.470 -0.000 0.000 0.220 73 S C 1.667 176.262 174.600 -0.008 0.000 0.967 73 S CA 0.818 59.117 58.200 0.164 0.000 0.920 73 S CB -0.467 62.954 63.200 0.369 0.000 0.773 73 S HN 0.356 nan 8.310 nan 0.000 0.529 74 G N 0.407 109.170 108.800 -0.062 0.000 2.284 74 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 74 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 74 G C -0.023 174.714 174.900 -0.272 0.000 1.009 74 G CA -0.564 44.333 45.100 -0.338 0.000 0.625 74 G HN 0.470 nan 8.290 nan 0.000 0.501 75 W N 1.762 123.076 121.300 0.023 0.000 2.193 75 W HA 0.526 5.186 4.660 0.000 0.000 0.338 75 W C 0.560 177.063 176.519 -0.026 0.000 1.310 75 W CA 0.780 58.154 57.345 0.048 0.000 1.243 75 W CB 0.847 30.285 29.460 -0.038 0.000 1.165 75 W HN 0.794 nan 8.180 nan 0.000 0.566 76 A N 1.553 124.544 122.820 0.285 0.000 2.610 76 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 76 A C -0.760 176.984 177.584 0.268 0.000 1.086 76 A CA -0.782 51.414 52.037 0.264 0.000 0.677 76 A CB 1.394 20.471 19.000 0.127 0.000 1.278 76 A HN 0.481 nan 8.150 nan 0.000 0.414 77 T N -0.835 113.920 114.554 0.334 0.000 2.912 77 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 77 T C -0.786 173.850 174.700 -0.107 0.000 1.052 77 T CA -0.710 61.396 62.100 0.010 0.000 0.996 77 T CB 1.623 70.553 68.868 0.104 0.000 1.070 77 T HN 0.712 nan 8.240 nan 0.000 0.465 78 N N 0.190 118.641 118.700 -0.415 0.000 2.370 78 N HA 0.616 5.355 4.740 -0.000 0.000 0.303 78 N C -2.002 173.262 175.510 -0.409 0.000 1.103 78 N CA -0.764 52.172 53.050 -0.188 0.000 0.848 78 N CB 1.113 39.582 38.487 -0.030 0.000 1.235 78 N HN 0.698 nan 8.380 nan 0.000 0.496 79 Y N 1.902 122.285 120.300 0.139 0.000 2.402 79 Y HA 0.321 4.871 4.550 -0.000 0.000 0.325 79 Y C -1.125 174.931 175.900 0.261 0.000 1.009 79 Y CA -0.761 57.464 58.100 0.208 0.000 1.278 79 Y CB 0.451 39.033 38.460 0.204 0.000 1.105 79 Y HN 0.464 nan 8.280 nan 0.000 0.476 80 Y N 2.481 122.890 120.300 0.182 0.000 2.534 80 Y HA 0.476 5.026 4.550 -0.000 0.000 0.329 80 Y C 0.404 176.294 175.900 -0.017 0.000 1.154 80 Y CA -1.176 56.952 58.100 0.048 0.000 1.192 80 Y CB 0.821 39.270 38.460 -0.018 0.000 1.275 80 Y HN 0.657 nan 8.280 nan 0.000 0.491 81 H N 2.115 120.845 119.070 -0.566 0.000 2.886 81 H HA -0.158 4.398 4.556 -0.000 0.000 0.294 81 H C -0.422 174.870 175.328 -0.061 0.000 1.246 81 H CA 0.702 56.528 56.048 -0.371 0.000 1.142 81 H CB -1.610 27.961 29.762 -0.319 0.000 1.358 81 H HN 0.430 nan 8.280 nan 0.000 0.406 82 M N 0.508 120.149 119.600 0.068 0.000 2.197 82 M HA 0.455 4.935 4.480 -0.000 0.000 0.305 82 M C 0.777 177.121 176.300 0.072 0.000 1.162 82 M CA 0.188 55.562 55.300 0.123 0.000 1.099 82 M CB 1.161 33.845 32.600 0.140 0.000 1.430 82 M HN 0.264 nan 8.290 nan 0.000 0.481 83 D N -0.731 119.704 120.400 0.057 0.000 2.648 83 D HA 0.217 4.857 4.640 -0.000 0.000 0.244 83 D C -1.330 174.972 176.300 0.005 0.000 1.244 83 D CA 0.026 54.038 54.000 0.021 0.000 0.772 83 D CB 1.101 41.904 40.800 0.005 0.000 1.379 83 D HN 0.597 nan 8.370 nan 0.000 0.428 84 Q N 0.997 120.793 119.800 -0.006 0.000 2.431 84 Q HA -0.194 4.146 4.340 -0.000 0.000 0.344 84 Q C -0.187 175.808 176.000 -0.009 0.000 1.384 84 Q CA 0.482 56.277 55.803 -0.014 0.000 0.984 84 Q CB -1.244 27.475 28.738 -0.032 0.000 1.204 84 Q HN 0.431 nan 8.270 nan 0.000 0.392 85 I N 1.535 122.106 120.570 0.002 0.000 2.587 85 I HA -0.135 4.035 4.170 -0.000 0.000 0.284 85 I C 1.565 177.676 176.117 -0.009 0.000 1.134 85 I CA 0.888 62.189 61.300 0.001 0.000 1.410 85 I CB 0.504 38.512 38.000 0.014 0.000 1.392 85 I HN 0.425 nan 8.210 nan 0.000 0.545 86 Q N 6.446 126.235 119.800 -0.019 0.000 2.175 86 Q HA 0.278 4.618 4.340 -0.000 0.000 0.225 86 Q C -0.572 175.413 176.000 -0.024 0.000 0.837 86 Q CA -0.362 55.428 55.803 -0.021 0.000 1.032 86 Q CB 0.465 29.189 28.738 -0.024 0.000 1.137 86 Q HN 0.548 nan 8.270 nan 0.000 0.483 87 V N -3.231 116.668 119.914 -0.025 0.000 3.103 87 V HA 0.783 4.903 4.120 -0.000 0.000 0.318 87 V C -0.276 175.810 176.094 -0.014 0.000 1.114 87 V CA -0.883 61.401 62.300 -0.026 0.000 1.020 87 V CB 1.870 33.667 31.823 -0.043 0.000 1.085 87 V HN 0.162 nan 8.190 nan 0.000 0.446 88 S N 0.817 116.510 115.700 -0.011 0.000 2.607 88 S HA 0.501 4.971 4.470 -0.000 0.000 0.303 88 S C -0.400 174.200 174.600 0.000 0.000 1.086 88 S CA -0.734 57.464 58.200 -0.003 0.000 0.995 88 S CB 1.226 64.424 63.200 -0.003 0.000 1.084 88 S HN 0.870 nan 8.310 nan 0.000 0.507 89 N N 1.130 119.833 118.700 0.005 0.000 2.412 89 N HA 0.148 4.888 4.740 -0.000 0.000 0.254 89 N C 1.230 176.742 175.510 0.004 0.000 1.232 89 N CA 1.465 54.519 53.050 0.007 0.000 0.880 89 N CB 0.401 38.894 38.487 0.009 0.000 1.076 89 N HN 1.035 nan 8.380 nan 0.000 0.458 90 G N 0.831 109.634 108.800 0.005 0.000 2.189 90 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 90 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 90 G C 0.214 175.115 174.900 0.001 0.000 0.975 90 G CA 0.487 45.588 45.100 0.002 0.000 0.644 90 G HN 0.696 nan 8.290 nan 0.000 0.537 91 Q N 0.334 120.135 119.800 0.000 0.000 2.314 91 Q HA 0.385 4.725 4.340 -0.000 0.000 0.258 91 Q C -0.116 175.884 176.000 -0.000 0.000 0.954 91 Q CA -0.311 55.491 55.803 -0.003 0.000 0.890 91 Q CB 0.355 29.088 28.738 -0.008 0.000 1.210 91 Q HN 0.317 nan 8.270 nan 0.000 0.410 92 Q N 2.629 122.429 119.800 0.001 0.000 2.274 92 Q HA 0.366 4.706 4.340 -0.000 0.000 0.256 92 Q C -0.320 175.682 176.000 0.003 0.000 0.927 92 Q CA -0.251 55.556 55.803 0.006 0.000 0.939 92 Q CB 1.357 30.099 28.738 0.006 0.000 1.201 92 Q HN 0.547 nan 8.270 nan 0.000 0.426 93 V N -1.094 118.824 119.914 0.006 0.000 3.158 93 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 93 V C -0.233 175.869 176.094 0.014 0.000 1.181 93 V CA -0.770 61.527 62.300 -0.005 0.000 1.054 93 V CB 2.326 34.128 31.823 -0.035 0.000 1.085 93 V HN 0.645 nan 8.190 nan 0.000 0.446 94 S N 0.021 115.723 115.700 0.004 0.000 2.715 94 S HA 0.874 5.344 4.470 -0.000 0.000 0.307 94 S C 0.153 174.753 174.600 -0.000 0.000 1.119 94 S CA -0.176 58.037 58.200 0.023 0.000 0.937 94 S CB 1.549 64.762 63.200 0.022 0.000 1.150 94 S HN 1.659 nan 8.310 nan 0.000 0.521 95 A N 0.670 123.502 122.820 0.020 0.000 2.565 95 A HA 0.381 4.701 4.320 -0.000 0.000 0.237 95 A C 0.625 178.190 177.584 -0.032 0.000 1.053 95 A CA 0.576 52.612 52.037 -0.002 0.000 0.755 95 A CB -0.759 18.253 19.000 0.019 0.000 0.980 95 A HN 0.973 nan 8.150 nan 0.000 0.506 96 D N -0.478 119.884 120.400 -0.063 0.000 2.876 96 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 96 D C 0.152 176.412 176.300 -0.067 0.000 1.014 96 D CA 1.919 55.874 54.000 -0.075 0.000 1.012 96 D CB -1.707 39.059 40.800 -0.056 0.000 1.080 96 D HN 0.683 nan 8.370 nan 0.000 0.438 97 T N 1.436 115.951 114.554 -0.066 0.000 2.769 97 T HA 0.062 4.412 4.350 -0.000 0.000 0.293 97 T C 0.403 175.051 174.700 -0.087 0.000 0.931 97 T CA -0.110 61.951 62.100 -0.065 0.000 1.139 97 T CB 1.102 69.934 68.868 -0.060 0.000 0.881 97 T HN 0.163 nan 8.240 nan 0.000 0.532 98 K N 3.787 124.145 120.400 -0.070 0.000 2.447 98 K HA 0.108 4.428 4.320 -0.000 0.000 0.281 98 K C 0.642 177.193 176.600 -0.082 0.000 1.031 98 K CA -0.117 56.127 56.287 -0.071 0.000 1.019 98 K CB 0.217 32.689 32.500 -0.048 0.000 0.918 98 K HN 0.574 nan 8.250 nan 0.000 0.476 99 L N 2.985 124.143 121.223 -0.108 0.000 2.357 99 L HA 0.276 4.616 4.340 -0.000 0.000 0.211 99 L C 1.225 178.057 176.870 -0.062 0.000 1.075 99 L CA 0.454 55.219 54.840 -0.124 0.000 0.830 99 L CB 0.197 42.105 42.059 -0.251 0.000 0.996 99 L HN 1.012 nan 8.230 nan 0.000 0.467 100 G N -0.346 108.435 108.800 -0.031 0.000 2.452 100 G HA2 0.332 4.292 3.960 -0.000 0.000 0.224 100 G HA3 0.332 4.292 3.960 -0.000 0.000 0.224 100 G C -1.603 173.312 174.900 0.025 0.000 1.208 100 G CA 0.047 45.145 45.100 -0.004 0.000 0.946 100 G HN -0.105 nan 8.290 nan 0.000 0.481 101 V N -1.660 118.268 119.914 0.023 0.000 3.074 101 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 101 V C -0.164 175.975 176.094 0.075 0.000 1.117 101 V CA -1.226 61.076 62.300 0.003 0.000 1.014 101 V CB 1.165 32.901 31.823 -0.145 0.000 1.057 101 V HN 1.538 nan 8.190 nan 0.000 0.438 102 Y N 1.111 121.466 120.300 0.092 0.000 2.326 102 Y HA 0.815 5.365 4.550 -0.000 0.000 0.333 102 Y C 0.482 176.380 175.900 -0.003 0.000 1.240 102 Y CA -0.455 57.676 58.100 0.052 0.000 1.365 102 Y CB 0.223 38.701 38.460 0.031 0.000 1.289 102 Y HN 1.030 nan 8.280 nan 0.000 0.548 103 A N 1.812 124.750 122.820 0.197 0.000 2.425 103 A HA 0.451 4.771 4.320 -0.000 0.000 0.249 103 A C 1.218 178.924 177.584 0.203 0.000 1.084 103 A CA 0.022 52.141 52.037 0.137 0.000 0.781 103 A CB -0.300 18.787 19.000 0.144 0.000 1.019 103 A HN 1.222 nan 8.150 nan 0.000 0.490 104 G N 1.427 110.305 108.800 0.131 0.000 3.020 104 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 104 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 104 G C 0.300 175.416 174.900 0.360 0.000 1.144 104 G CA 0.085 45.295 45.100 0.184 0.000 0.760 104 G HN 0.868 nan 8.290 nan 0.000 0.548 105 N N -0.279 118.543 118.700 0.203 0.000 2.272 105 N HA 0.274 5.014 4.740 -0.000 0.000 0.305 105 N C 0.495 175.738 175.510 -0.445 0.000 1.103 105 N CA -0.850 52.166 53.050 -0.058 0.000 0.791 105 N CB 2.621 41.056 38.487 -0.088 0.000 1.356 105 N HN -0.102 nan 8.380 nan 0.000 0.486 106 I N 1.376 121.343 120.570 -1.005 0.000 2.439 106 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 106 I C 1.385 177.210 176.117 -0.486 0.000 1.139 106 I CA 0.932 61.505 61.300 -1.211 0.000 1.438 106 I CB -0.053 37.110 38.000 -1.396 0.000 1.085 106 I HN 0.541 nan 8.210 nan 0.000 0.427 107 N N -0.318 118.188 118.700 -0.323 0.000 2.084 107 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 107 N C 1.531 176.979 175.510 -0.104 0.000 1.030 107 N CA 2.003 54.953 53.050 -0.167 0.000 0.849 107 N CB -0.212 38.200 38.487 -0.124 0.000 1.012 107 N HN 0.257 nan 8.380 nan 0.000 0.423 108 T N 0.496 114.991 114.554 -0.099 0.000 2.821 108 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 108 T C 2.104 176.780 174.700 -0.040 0.000 1.046 108 T CA 0.975 63.048 62.100 -0.045 0.000 1.139 108 T CB -0.381 68.470 68.868 -0.028 0.000 0.871 108 T HN 0.318 nan 8.240 nan 0.000 0.454 109 A N 1.461 124.250 122.820 -0.053 0.000 1.892 109 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 109 A C 1.851 179.440 177.584 0.009 0.000 1.188 109 A CA 1.361 53.399 52.037 0.000 0.000 0.631 109 A CB -0.666 18.357 19.000 0.039 0.000 0.822 109 A HN 0.530 nan 8.150 nan 0.000 0.447 110 L N 0.093 121.319 121.223 0.004 0.000 2.965 110 L HA 0.077 4.417 4.340 -0.000 0.000 0.254 110 L C 1.887 178.834 176.870 0.128 0.000 1.220 110 L CA 0.032 54.940 54.840 0.114 0.000 1.023 110 L CB 0.182 42.296 42.059 0.092 0.000 1.355 110 L HN 0.684 nan 8.230 nan 0.000 0.545 111 c N -1.425 117.225 118.600 0.083 0.000 2.399 111 c HA -0.109 4.461 4.570 -0.000 0.000 0.296 111 c C 1.755 175.935 174.090 0.149 0.000 1.415 111 c CA 0.852 57.235 56.329 0.090 0.000 1.798 111 c CB -0.503 42.044 42.510 0.062 0.000 1.802 111 c HN 0.643 nan 8.230 nan 0.000 0.549 112 E N -0.107 120.251 120.200 0.263 0.000 2.421 112 E HA 0.423 4.773 4.350 -0.000 0.000 0.209 112 E C 1.066 177.774 176.600 0.180 0.000 0.871 112 E CA 0.611 57.141 56.400 0.215 0.000 1.064 112 E CB 1.021 30.849 29.700 0.214 0.000 1.075 112 E HN 0.785 nan 8.360 nan 0.000 0.513 113 G N -0.355 108.603 108.800 0.263 0.000 2.369 113 G HA2 0.363 4.323 3.960 -0.000 0.000 0.293 113 G HA3 0.363 4.323 3.960 -0.000 0.000 0.293 113 G C -0.120 174.939 174.900 0.266 0.000 1.301 113 G CA -0.337 44.877 45.100 0.190 0.000 0.913 113 G HN 0.470 nan 8.290 nan 0.000 0.540 114 G N -1.306 107.604 108.800 0.183 0.000 2.548 114 G HA2 0.450 4.410 3.960 -0.000 0.000 0.208 114 G HA3 0.450 4.410 3.960 -0.000 0.000 0.208 114 G C 0.053 175.071 174.900 0.196 0.000 1.308 114 G CA 0.830 46.052 45.100 0.203 0.000 0.924 114 G HN 2.303 nan 8.290 nan 0.000 0.540 115 S N -1.310 114.521 115.700 0.218 0.000 2.548 115 S HA 0.830 5.300 4.470 -0.000 0.000 0.286 115 S C -0.489 174.243 174.600 0.220 0.000 1.098 115 S CA 0.760 59.065 58.200 0.175 0.000 0.930 115 S CB 1.769 65.039 63.200 0.117 0.000 1.070 115 S HN 2.047 nan 8.310 nan 0.000 0.480 116 S N 1.038 116.866 115.700 0.214 0.000 2.546 116 S HA 0.467 4.937 4.470 -0.000 0.000 0.272 116 S C 0.704 175.481 174.600 0.295 0.000 1.140 116 S CA 0.042 58.411 58.200 0.281 0.000 0.920 116 S CB 1.352 64.721 63.200 0.282 0.000 1.083 116 S HN 0.956 nan 8.310 nan 0.000 0.476 117 T N 1.071 115.723 114.554 0.163 0.000 3.054 117 T HA 0.539 4.889 4.350 -0.000 0.000 0.259 117 T C 1.012 175.662 174.700 -0.084 0.000 1.092 117 T CA 0.709 62.844 62.100 0.058 0.000 1.121 117 T CB -0.186 68.665 68.868 -0.029 0.000 0.912 117 T HN 1.394 nan 8.240 nan 0.000 0.489 118 G N 0.824 109.430 108.800 -0.324 0.000 2.313 118 G HA2 0.440 4.400 3.960 -0.000 0.000 0.296 118 G HA3 0.440 4.400 3.960 -0.000 0.000 0.296 118 G C -3.399 170.891 174.900 -1.015 0.000 1.356 118 G CA -1.202 43.193 45.100 -1.175 0.000 0.833 118 G HN -0.060 nan 8.290 nan 0.000 0.552 119 P HA 0.219 nan 4.420 nan 0.000 0.260 119 P C -0.554 176.513 177.300 -0.388 0.000 1.185 119 P CA 0.723 63.568 63.100 -0.426 0.000 0.763 119 P CB 0.088 31.707 31.700 -0.135 0.000 0.776 120 H N 1.703 120.457 119.070 -0.527 0.000 3.024 120 H HA 0.343 4.899 4.556 -0.000 0.000 0.324 120 H C -1.683 173.421 175.328 -0.373 0.000 1.347 120 H CA -1.195 54.299 56.048 -0.924 0.000 1.182 120 H CB 0.339 29.547 29.762 -0.923 0.000 1.889 120 H HN 0.198 nan 8.280 nan 0.000 0.528 121 L N 1.797 122.811 121.223 -0.349 0.000 2.349 121 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 121 L C -0.346 176.741 176.870 0.361 0.000 1.115 121 L CA -0.101 54.828 54.840 0.147 0.000 0.820 121 L CB 0.401 42.678 42.059 0.363 0.000 1.135 121 L HN 0.773 nan 8.230 nan 0.000 0.445 122 H N 4.650 123.904 119.070 0.308 0.000 2.661 122 H HA 0.371 4.926 4.556 -0.000 0.000 0.290 122 H C -1.516 173.939 175.328 0.211 0.000 1.082 122 H CA -0.491 55.780 56.048 0.371 0.000 1.234 122 H CB 0.397 30.379 29.762 0.367 0.000 1.387 122 H HN 0.600 nan 8.280 nan 0.000 0.476 123 F N 3.827 123.530 119.950 -0.411 0.000 2.425 123 F HA 0.644 5.171 4.527 0.000 0.000 0.331 123 F C -0.748 174.658 175.800 -0.656 0.000 1.085 123 F CA -0.223 57.415 58.000 -0.603 0.000 1.028 123 F CB 1.425 39.959 39.000 -0.776 0.000 1.177 123 F HN 0.519 nan 8.300 nan 0.000 0.487 124 S N 4.674 119.598 115.700 -1.293 0.000 2.550 124 S HA 0.581 5.051 4.470 -0.000 0.000 0.270 124 S C -1.824 172.340 174.600 -0.727 0.000 1.145 124 S CA -0.624 57.118 58.200 -0.763 0.000 0.852 124 S CB 1.895 64.971 63.200 -0.206 0.000 1.119 124 S HN 0.718 nan 8.310 nan 0.000 0.465 125 L N 2.469 123.537 121.223 -0.258 0.000 2.322 125 L HA 0.827 5.167 4.340 -0.000 0.000 0.279 125 L C -1.734 175.176 176.870 0.066 0.000 1.036 125 L CA -0.215 54.606 54.840 -0.032 0.000 0.807 125 L CB 0.883 43.031 42.059 0.148 0.000 1.226 125 L HN 0.643 nan 8.230 nan 0.000 0.433 126 L N 4.379 125.655 121.223 0.088 0.000 2.415 126 L HA 0.549 4.889 4.340 -0.000 0.000 0.256 126 L C -1.646 175.305 176.870 0.135 0.000 1.010 126 L CA -0.500 54.340 54.840 -0.000 0.000 0.826 126 L CB 1.937 43.835 42.059 -0.268 0.000 1.405 126 L HN 0.521 nan 8.230 nan 0.000 0.410 127 Y N 1.573 121.756 120.300 -0.195 0.000 2.361 127 Y HA 0.379 4.929 4.550 -0.000 0.000 0.328 127 Y C 0.054 175.771 175.900 -0.305 0.000 1.044 127 Y CA -0.929 56.922 58.100 -0.414 0.000 1.085 127 Y CB 1.328 39.340 38.460 -0.746 0.000 1.194 127 Y HN 0.664 nan 8.280 nan 0.000 0.438 128 N N 3.925 122.225 118.700 -0.666 0.000 2.725 128 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 128 N C 0.896 176.249 175.510 -0.262 0.000 1.103 128 N CA 1.924 54.686 53.050 -0.480 0.000 0.707 128 N CB -1.230 36.945 38.487 -0.519 0.000 1.043 128 N HN 1.483 nan 8.380 nan 0.000 0.553 129 G N -2.694 105.969 108.800 -0.229 0.000 2.195 129 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.246 129 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.246 129 G C 0.102 174.868 174.900 -0.224 0.000 0.984 129 G CA 0.600 45.581 45.100 -0.198 0.000 0.633 129 G HN 1.205 nan 8.290 nan 0.000 0.525 130 A N -0.020 122.689 122.820 -0.185 0.000 2.330 130 A HA 0.809 5.129 4.320 -0.000 0.000 0.327 130 A C -0.056 177.455 177.584 -0.122 0.000 1.155 130 A CA -0.699 51.264 52.037 -0.124 0.000 0.803 130 A CB 0.668 19.652 19.000 -0.026 0.000 1.208 130 A HN 0.599 nan 8.150 nan 0.000 0.477 131 F N 1.392 121.337 119.950 -0.008 0.000 2.563 131 F HA 0.341 4.868 4.527 -0.000 0.000 0.363 131 F C 0.898 176.697 175.800 -0.001 0.000 1.123 131 F CA 0.844 58.836 58.000 -0.013 0.000 1.307 131 F CB 0.838 39.819 39.000 -0.032 0.000 1.115 131 F HN 0.492 nan 8.300 nan 0.000 0.592 132 V N -0.376 119.658 119.914 0.200 0.000 3.007 132 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 132 V C -0.178 175.973 176.094 0.095 0.000 1.120 132 V CA -1.241 61.135 62.300 0.125 0.000 0.980 132 V CB 1.321 33.223 31.823 0.131 0.000 1.033 132 V HN 0.708 nan 8.190 nan 0.000 0.429 133 S N 1.227 116.945 115.700 0.029 0.000 2.558 133 S HA 0.203 4.673 4.470 -0.000 0.000 0.291 133 S C 0.871 175.512 174.600 0.069 0.000 1.306 133 S CA -0.117 58.078 58.200 -0.007 0.000 1.056 133 S CB -0.002 63.176 63.200 -0.037 0.000 0.836 133 S HN 0.755 nan 8.310 nan 0.000 0.504 134 L N 2.721 123.996 121.223 0.086 0.000 2.478 134 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 134 L C 1.396 178.313 176.870 0.079 0.000 1.140 134 L CA 0.221 55.147 54.840 0.143 0.000 0.842 134 L CB -0.294 41.901 42.059 0.226 0.000 0.953 134 L HN 0.700 nan 8.230 nan 0.000 0.452 135 Q N 0.852 120.678 119.800 0.044 0.000 2.320 135 Q HA 0.072 4.412 4.340 -0.000 0.000 0.311 135 Q C 1.142 177.135 176.000 -0.012 0.000 1.083 135 Q CA 1.194 57.004 55.803 0.011 0.000 1.001 135 Q CB 0.208 28.960 28.738 0.024 0.000 1.074 135 Q HN 0.352 nan 8.270 nan 0.000 0.379 136 G N 2.266 111.045 108.800 -0.035 0.000 2.168 136 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 136 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 136 G C 0.150 174.999 174.900 -0.085 0.000 0.977 136 G CA 0.155 45.229 45.100 -0.043 0.000 0.659 136 G HN 1.090 nan 8.290 nan 0.000 0.533 137 A N -0.343 122.410 122.820 -0.111 0.000 2.316 137 A HA 0.811 5.130 4.320 -0.000 0.000 0.284 137 A C 0.535 177.937 177.584 -0.303 0.000 1.115 137 A CA 0.590 52.470 52.037 -0.262 0.000 0.812 137 A CB 1.059 19.876 19.000 -0.306 0.000 1.064 137 A HN 0.888 nan 8.150 nan 0.000 0.489 138 S N 0.092 115.521 115.700 -0.451 0.000 2.475 138 S HA 0.660 5.130 4.470 -0.000 0.000 0.298 138 S C -1.218 173.036 174.600 -0.577 0.000 1.119 138 S CA -0.117 57.884 58.200 -0.331 0.000 1.085 138 S CB 0.156 63.233 63.200 -0.205 0.000 1.028 138 S HN 0.431 nan 8.310 nan 0.000 0.489 139 F N 2.648 122.641 119.950 0.072 0.000 2.443 139 F HA 0.529 5.056 4.527 -0.000 0.000 0.369 139 F C 1.084 176.927 175.800 0.071 0.000 1.090 139 F CA -0.126 57.914 58.000 0.065 0.000 1.129 139 F CB 0.853 39.917 39.000 0.106 0.000 1.367 139 F HN 0.896 nan 8.300 nan 0.000 0.465 140 G N 4.102 112.957 108.800 0.093 0.000 2.547 140 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.271 140 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.271 140 G C -1.715 173.160 174.900 -0.042 0.000 1.209 140 G CA -0.091 45.019 45.100 0.016 0.000 0.959 140 G HN 0.422 nan 8.290 nan 0.000 0.563 141 P HA 0.060 nan 4.420 nan 0.000 0.229 141 P C 0.199 177.371 177.300 -0.214 0.000 1.160 141 P CA 0.919 63.874 63.100 -0.241 0.000 0.777 141 P CB -0.011 31.464 31.700 -0.375 0.000 0.814 142 Y N 1.498 121.808 120.300 0.016 0.000 2.637 142 Y HA 0.169 4.719 4.550 -0.000 0.000 0.350 142 Y C 1.471 177.455 175.900 0.140 0.000 1.069 142 Y CA -0.235 57.927 58.100 0.104 0.000 1.397 142 Y CB -0.179 38.418 38.460 0.228 0.000 1.163 142 Y HN -0.147 nan 8.280 nan 0.000 0.527 143 R N 4.237 124.881 120.500 0.240 0.000 2.308 143 R HA 0.471 4.810 4.340 -0.000 0.000 0.305 143 R C -0.845 175.501 176.300 0.078 0.000 1.053 143 R CA -0.600 55.591 56.100 0.152 0.000 0.957 143 R CB 0.553 30.952 30.300 0.164 0.000 1.022 143 R HN 0.836 nan 8.270 nan 0.000 0.461 144 I N 3.635 124.158 120.570 -0.077 0.000 2.331 144 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 144 I C -1.011 174.918 176.117 -0.314 0.000 0.998 144 I CA -0.632 60.441 61.300 -0.378 0.000 1.267 144 I CB 1.113 38.856 38.000 -0.429 0.000 1.386 144 I HN 0.675 nan 8.210 nan 0.000 0.476 145 N N 5.529 123.908 118.700 -0.535 0.000 2.424 145 N HA 0.392 5.132 4.740 -0.000 0.000 0.271 145 N C -1.174 174.112 175.510 -0.372 0.000 0.985 145 N CA -0.423 52.318 53.050 -0.515 0.000 0.921 145 N CB 1.651 39.559 38.487 -0.966 0.000 1.149 145 N HN 0.328 nan 8.380 nan 0.000 0.492 146 V N 2.130 121.992 119.914 -0.087 0.000 2.607 146 V HA 0.484 4.604 4.120 -0.000 0.000 0.289 146 V C 1.416 177.586 176.094 0.126 0.000 1.053 146 V CA -0.330 62.046 62.300 0.126 0.000 0.996 146 V CB 1.165 33.087 31.823 0.165 0.000 0.995 146 V HN 0.771 nan 8.190 nan 0.000 0.476 147 G N 2.445 111.337 108.800 0.153 0.000 2.516 147 G HA2 0.314 4.274 3.960 -0.000 0.000 0.276 147 G HA3 0.314 4.274 3.960 -0.000 0.000 0.276 147 G C 0.782 175.768 174.900 0.143 0.000 1.390 147 G CA 0.437 45.602 45.100 0.108 0.000 1.050 147 G HN 0.826 nan 8.290 nan 0.000 0.519 148 T N -2.966 111.664 114.554 0.126 0.000 3.176 148 T HA 0.477 4.827 4.350 -0.000 0.000 0.263 148 T C 0.374 175.195 174.700 0.202 0.000 1.021 148 T CA 0.432 62.645 62.100 0.189 0.000 0.905 148 T CB -0.487 68.461 68.868 0.133 0.000 1.057 148 T HN 1.182 nan 8.240 nan 0.000 0.558 149 S N -0.043 115.717 115.700 0.100 0.000 2.595 149 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 149 S C -1.412 173.002 174.600 -0.311 0.000 1.145 149 S CA -1.155 57.087 58.200 0.071 0.000 0.825 149 S CB 0.504 63.752 63.200 0.080 0.000 1.107 149 S HN 0.106 nan 8.310 nan 0.000 0.461 150 N N 1.301 119.875 118.700 -0.210 0.000 2.374 150 N HA 0.084 4.824 4.740 -0.000 0.000 0.269 150 N C -0.420 175.027 175.510 -0.106 0.000 1.310 150 N CA 1.055 53.904 53.050 -0.334 0.000 0.877 150 N CB -0.606 37.901 38.487 0.034 0.000 1.096 150 N HN 0.799 nan 8.380 nan 0.000 0.484 151 Y N -1.967 118.180 120.300 -0.254 0.000 4.841 151 Y HA -0.284 4.266 4.550 -0.000 0.000 0.242 151 Y C 0.419 176.186 175.900 -0.222 0.000 1.002 151 Y CA 0.270 58.244 58.100 -0.210 0.000 2.011 151 Y CB -1.922 36.427 38.460 -0.184 0.000 1.554 151 Y HN 0.507 nan 8.280 nan 0.000 0.618 152 D N 2.048 122.357 120.400 -0.153 0.000 2.487 152 D HA 0.144 4.784 4.640 -0.000 0.000 0.243 152 D C 0.745 176.965 176.300 -0.133 0.000 1.154 152 D CA 0.989 54.935 54.000 -0.090 0.000 0.876 152 D CB 0.387 41.151 40.800 -0.059 0.000 1.161 152 D HN 0.503 nan 8.370 nan 0.000 0.478 153 N N 1.594 120.300 118.700 0.009 0.000 2.160 153 N HA 0.038 4.778 4.740 -0.000 0.000 0.226 153 N C -0.506 175.137 175.510 0.221 0.000 1.256 153 N CA -0.558 52.560 53.050 0.113 0.000 0.890 153 N CB 0.263 38.826 38.487 0.125 0.000 1.116 153 N HN 0.239 nan 8.380 nan 0.000 0.517 154 D N 0.455 120.957 120.400 0.170 0.000 2.450 154 D HA -0.060 4.580 4.640 -0.000 0.000 0.247 154 D C 0.128 176.565 176.300 0.229 0.000 1.162 154 D CA 0.055 54.155 54.000 0.166 0.000 0.879 154 D CB 1.154 42.027 40.800 0.122 0.000 1.163 154 D HN 0.296 nan 8.370 nan 0.000 0.472 155 c N 4.894 123.624 118.600 0.216 0.000 2.539 155 c HA 0.091 4.661 4.570 -0.000 0.000 0.271 155 c C 2.287 176.530 174.090 0.255 0.000 1.412 155 c CA -0.112 56.371 56.329 0.257 0.000 1.729 155 c CB -1.276 41.348 42.510 0.190 0.000 1.739 155 c HN 0.641 nan 8.230 nan 0.000 0.570 156 R N -0.063 120.558 120.500 0.202 0.000 2.119 156 R HA 0.071 4.411 4.340 -0.000 0.000 0.222 156 R C 2.367 178.840 176.300 0.288 0.000 1.088 156 R CA 1.193 57.399 56.100 0.177 0.000 0.984 156 R CB 0.019 30.387 30.300 0.114 0.000 0.884 156 R HN 0.537 nan 8.270 nan 0.000 0.447 157 R N -2.274 118.394 120.500 0.281 0.000 2.140 157 R HA 0.066 4.406 4.340 -0.000 0.000 0.200 157 R C -0.127 176.254 176.300 0.136 0.000 1.069 157 R CA 0.225 56.460 56.100 0.226 0.000 1.088 157 R CB 0.069 30.463 30.300 0.158 0.000 1.012 157 R HN 0.026 nan 8.270 nan 0.000 0.500 158 Y N 1.893 122.220 120.300 0.045 0.000 2.331 158 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 158 Y C -1.191 174.740 175.900 0.051 0.000 0.992 158 Y CA -1.311 56.726 58.100 -0.106 0.000 1.121 158 Y CB 0.756 39.191 38.460 -0.040 0.000 1.184 158 Y HN 0.062 nan 8.280 nan 0.000 0.469 159 Y N 2.608 122.549 120.300 -0.598 0.000 2.741 159 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 159 Y C -2.370 173.284 175.900 -0.410 0.000 1.226 159 Y CA -2.629 55.255 58.100 -0.359 0.000 1.072 159 Y CB 0.582 39.023 38.460 -0.032 0.000 1.331 159 Y HN 0.407 nan 8.280 nan 0.000 0.453 160 F N 2.314 122.301 119.950 0.062 0.000 2.361 160 F HA 0.363 4.890 4.527 -0.000 0.000 0.364 160 F C -0.694 175.367 175.800 0.435 0.000 1.117 160 F CA -0.765 57.325 58.000 0.149 0.000 1.071 160 F CB 0.951 39.937 39.000 -0.023 0.000 1.188 160 F HN 0.556 nan 8.300 nan 0.000 0.464 161 Y N 4.852 125.410 120.300 0.431 0.000 2.425 161 Y HA 0.257 4.807 4.550 -0.000 0.000 0.347 161 Y C 0.149 176.209 175.900 0.267 0.000 0.976 161 Y CA -1.096 57.211 58.100 0.345 0.000 1.190 161 Y CB 0.214 38.832 38.460 0.263 0.000 1.136 161 Y HN 0.481 nan 8.280 nan 0.000 0.517 162 N N 5.458 124.033 118.700 -0.208 0.000 2.406 162 N HA -0.027 4.713 4.740 -0.000 0.000 0.265 162 N C 0.467 175.544 175.510 -0.723 0.000 1.203 162 N CA 0.588 53.380 53.050 -0.430 0.000 0.945 162 N CB 0.720 39.045 38.487 -0.269 0.000 1.165 162 N HN 0.887 nan 8.380 nan 0.000 0.485 163 Q N 1.287 120.793 119.800 -0.489 0.000 2.364 163 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 163 Q C 1.319 177.183 176.000 -0.226 0.000 0.970 163 Q CA 0.925 56.538 55.803 -0.316 0.000 0.888 163 Q CB 0.149 28.834 28.738 -0.089 0.000 0.951 163 Q HN 0.606 nan 8.270 nan 0.000 0.469 164 S N -0.889 114.664 115.700 -0.245 0.000 2.470 164 S HA 0.141 4.611 4.470 -0.000 0.000 0.222 164 S C 1.556 176.074 174.600 -0.136 0.000 1.024 164 S CA 0.568 58.671 58.200 -0.162 0.000 0.931 164 S CB 0.240 63.347 63.200 -0.156 0.000 0.791 164 S HN 0.380 nan 8.310 nan 0.000 0.513 165 A N -0.405 122.314 122.820 -0.169 0.000 2.229 165 A HA 0.589 4.909 4.320 -0.000 0.000 0.211 165 A C 1.597 179.131 177.584 -0.084 0.000 1.193 165 A CA 0.744 52.724 52.037 -0.096 0.000 0.879 165 A CB -0.510 18.461 19.000 -0.048 0.000 0.911 165 A HN 1.255 nan 8.150 nan 0.000 0.492 166 G N 0.204 108.895 108.800 -0.182 0.000 2.148 166 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 166 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 166 G C 0.437 175.351 174.900 0.022 0.000 0.981 166 G CA 0.914 45.976 45.100 -0.063 0.000 0.670 166 G HN 1.449 nan 8.290 nan 0.000 0.528 167 T N -1.247 113.278 114.554 -0.048 0.000 2.875 167 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 167 T C 0.098 174.883 174.700 0.141 0.000 0.995 167 T CA 0.114 62.237 62.100 0.039 0.000 1.060 167 T CB 2.198 71.096 68.868 0.050 0.000 0.967 167 T HN 0.246 nan 8.240 nan 0.000 0.476 168 T N 3.291 117.882 114.554 0.061 0.000 2.799 168 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 168 T C -0.430 174.255 174.700 -0.026 0.000 0.973 168 T CA -0.547 61.627 62.100 0.122 0.000 1.035 168 T CB 0.221 69.076 68.868 -0.021 0.000 0.932 168 T HN 0.639 nan 8.240 nan 0.000 0.469 169 H N 0.816 120.018 119.070 0.219 0.000 2.538 169 H HA 0.452 5.008 4.556 -0.000 0.000 0.353 169 H C -0.696 174.752 175.328 0.200 0.000 1.109 169 H CA -0.674 55.483 56.048 0.182 0.000 1.192 169 H CB 1.459 31.322 29.762 0.169 0.000 1.555 169 H HN 0.578 nan 8.280 nan 0.000 0.518 170 c N 1.347 120.078 118.600 0.218 0.000 2.595 170 c HA 0.647 5.217 4.570 -0.000 0.000 0.338 170 c C 0.916 175.115 174.090 0.182 0.000 1.219 170 c CA -0.796 55.659 56.329 0.210 0.000 1.811 170 c CB 1.264 43.875 42.510 0.168 0.000 2.313 170 c HN 0.936 nan 8.230 nan 0.000 0.499 171 A N 0.412 123.380 122.820 0.247 0.000 2.520 171 A HA 0.471 4.791 4.320 -0.000 0.000 0.235 171 A C 0.135 177.757 177.584 0.063 0.000 1.065 171 A CA 0.189 52.292 52.037 0.109 0.000 0.764 171 A CB -0.673 18.403 19.000 0.126 0.000 1.002 171 A HN 1.209 nan 8.150 nan 0.000 0.502 172 F N -0.708 119.281 119.950 0.065 0.000 3.090 172 F HA -0.204 4.323 4.527 -0.000 0.000 0.282 172 F C 0.796 176.601 175.800 0.008 0.000 0.923 172 F CA 1.154 59.144 58.000 -0.017 0.000 0.977 172 F CB -1.163 37.767 39.000 -0.117 0.000 0.954 172 F HN 0.600 nan 8.300 nan 0.000 0.695 173 R N -0.790 119.782 120.500 0.120 0.000 2.686 173 R HA 0.475 4.815 4.340 -0.000 0.000 0.283 173 R C -2.755 173.577 176.300 0.053 0.000 0.978 173 R CA -2.226 53.925 56.100 0.085 0.000 0.897 173 R CB 1.021 31.371 30.300 0.083 0.000 1.192 173 R HN -0.291 nan 8.270 nan 0.000 0.457 174 P HA 0.015 nan 4.420 nan 0.000 0.263 174 P C -0.583 176.769 177.300 0.087 0.000 1.195 174 P CA -0.193 62.935 63.100 0.046 0.000 0.762 174 P CB 0.381 32.117 31.700 0.059 0.000 0.799 175 L N 6.175 127.431 121.223 0.055 0.000 2.301 175 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 175 L C -0.886 176.126 176.870 0.237 0.000 1.022 175 L CA -1.032 53.827 54.840 0.032 0.000 0.854 175 L CB 0.051 41.973 42.059 -0.228 0.000 1.226 175 L HN 0.238 nan 8.230 nan 0.000 0.429 176 Y N 4.552 124.951 120.300 0.164 0.000 2.526 176 Y HA 0.181 4.731 4.550 0.000 0.000 0.330 176 Y C 0.307 176.374 175.900 0.278 0.000 1.156 176 Y CA 0.213 58.460 58.100 0.246 0.000 1.419 176 Y CB 0.479 39.054 38.460 0.192 0.000 1.250 176 Y HN 0.736 nan 8.280 nan 0.000 0.540 177 N N 8.105 126.601 118.700 -0.339 0.000 2.485 177 N HA 0.279 5.019 4.740 -0.000 0.000 0.243 177 N C -2.326 172.887 175.510 -0.496 0.000 0.987 177 N CA -2.561 50.285 53.050 -0.340 0.000 0.940 177 N CB 1.332 39.540 38.487 -0.464 0.000 1.122 177 N HN 0.389 nan 8.380 nan 0.000 0.509 178 P HA 0.229 nan 4.420 nan 0.000 0.251 178 P C 0.465 177.740 177.300 -0.042 0.000 1.223 178 P CA 0.363 63.461 63.100 -0.004 0.000 0.796 178 P CB 0.302 32.073 31.700 0.119 0.000 1.068 179 G N 0.305 109.052 108.800 -0.088 0.000 2.512 179 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.210 179 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.210 179 G C -0.990 173.882 174.900 -0.048 0.000 1.295 179 G CA -0.727 44.328 45.100 -0.075 0.000 0.934 179 G HN 0.192 nan 8.290 nan 0.000 0.554 180 L N 1.096 122.297 121.223 -0.036 0.000 2.456 180 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 180 L C 1.480 178.327 176.870 -0.038 0.000 1.189 180 L CA 0.113 54.934 54.840 -0.031 0.000 0.846 180 L CB 0.623 42.669 42.059 -0.023 0.000 1.111 180 L HN 1.141 nan 8.230 nan 0.000 0.475 181 A N 2.994 125.784 122.820 -0.051 0.000 2.240 181 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 181 A C -0.249 177.304 177.584 -0.052 0.000 1.121 181 A CA -0.328 51.672 52.037 -0.061 0.000 0.851 181 A CB 0.885 19.838 19.000 -0.078 0.000 1.167 181 A HN 0.620 nan 8.150 nan 0.000 0.503 182 L N 0.000 121.192 121.223 -0.051 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 182 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502