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_G 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 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 0.000 177.105 177.300 -0.326 0.000 1.155 2 P CA 0.000 62.940 63.100 -0.268 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 3 P HA 0.125 nan 4.420 nan 0.000 0.258 3 P C 0.768 177.929 177.300 -0.231 0.000 1.172 3 P CA 0.766 63.745 63.100 -0.201 0.000 0.762 3 P CB 0.316 31.916 31.700 -0.168 0.000 0.764 4 S N 1.496 117.099 115.700 -0.162 0.000 2.507 4 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 4 S C 1.112 175.632 174.600 -0.132 0.000 0.988 4 S CA 0.776 58.887 58.200 -0.149 0.000 0.944 4 S CB -0.633 62.506 63.200 -0.101 0.000 0.762 4 S HN 0.597 nan 8.310 nan 0.000 0.526 5 N N 0.448 119.075 118.700 -0.123 0.000 2.204 5 N HA 0.169 4.909 4.740 -0.000 0.000 0.219 5 N C 0.896 176.348 175.510 -0.096 0.000 1.151 5 N CA -0.216 52.780 53.050 -0.091 0.000 0.867 5 N CB 0.027 38.477 38.487 -0.061 0.000 1.043 5 N HN 0.409 nan 8.380 nan 0.000 0.516 6 L N -0.218 120.912 121.223 -0.155 0.000 2.200 6 L HA 0.448 4.788 4.340 -0.000 0.000 0.200 6 L C 0.573 177.404 176.870 -0.066 0.000 1.072 6 L CA 1.063 55.799 54.840 -0.174 0.000 0.787 6 L CB 0.021 41.870 42.059 -0.350 0.000 0.957 6 L HN 0.053 nan 8.230 nan 0.000 0.459 7 M N -0.302 119.250 119.600 -0.080 0.000 2.644 7 M HA 0.408 4.888 4.480 -0.000 0.000 0.316 7 M C -0.824 175.522 176.300 0.077 0.000 1.200 7 M CA -0.540 54.797 55.300 0.061 0.000 0.944 7 M CB 2.006 34.630 32.600 0.040 0.000 1.691 7 M HN 0.190 nan 8.290 nan 0.000 0.471 8 Q N 0.797 120.680 119.800 0.139 0.000 2.605 8 Q HA 0.733 5.073 4.340 -0.000 0.000 0.296 8 Q C -1.529 174.444 176.000 -0.046 0.000 1.056 8 Q CA -1.057 54.767 55.803 0.035 0.000 0.778 8 Q CB 1.516 30.194 28.738 -0.099 0.000 1.497 8 Q HN 0.628 nan 8.270 nan 0.000 0.443 9 L N 1.877 122.857 121.223 -0.404 0.000 2.485 9 L HA 0.173 4.513 4.340 -0.000 0.000 0.275 9 L C -1.601 174.645 176.870 -1.039 0.000 1.207 9 L CA -1.490 52.747 54.840 -1.004 0.000 0.855 9 L CB 0.283 41.294 42.059 -1.747 0.000 1.114 9 L HN 0.633 nan 8.230 nan 0.000 0.485 10 P HA -0.019 nan 4.420 nan 0.000 0.258 10 P C -1.005 176.082 177.300 -0.354 0.000 1.403 10 P CA 0.189 62.961 63.100 -0.546 0.000 0.826 10 P CB -0.425 30.888 31.700 -0.645 0.000 1.414 11 W N -1.124 119.793 121.300 -0.640 0.000 2.894 11 W HA 0.606 5.266 4.660 -0.000 0.000 0.345 11 W C -0.206 175.995 176.519 -0.529 0.000 1.152 11 W CA -1.666 55.146 57.345 -0.889 0.000 1.089 11 W CB 0.247 28.515 29.460 -1.987 0.000 1.454 11 W HN -0.411 nan 8.180 nan 0.000 0.589 12 R N 2.209 122.608 120.500 -0.170 0.000 2.484 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.293 12 R C 0.527 176.827 176.300 0.000 0.000 1.023 12 R CA -0.127 55.940 56.100 -0.055 0.000 1.037 12 R CB 0.468 30.768 30.300 -0.000 0.000 0.951 12 R HN 0.564 nan 8.270 nan 0.000 0.418 13 Q N 1.857 121.596 119.800 -0.101 0.000 2.269 13 Q HA -0.067 4.273 4.340 -0.000 0.000 0.300 13 Q C 0.608 176.561 176.000 -0.077 0.000 1.070 13 Q CA 1.327 57.041 55.803 -0.148 0.000 0.957 13 Q CB 0.315 28.987 28.738 -0.111 0.000 1.131 13 Q HN 0.924 nan 8.270 nan 0.000 0.377 14 G N 2.973 111.597 108.800 -0.292 0.000 2.179 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 14 G C -0.762 173.941 174.900 -0.329 0.000 0.990 14 G CA 0.046 45.007 45.100 -0.232 0.000 0.646 14 G HN 0.619 nan 8.290 nan 0.000 0.517 15 Y N 0.569 120.789 120.300 -0.134 0.000 2.630 15 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 15 Y C 0.388 176.348 175.900 0.100 0.000 1.051 15 Y CA -0.500 57.622 58.100 0.037 0.000 1.121 15 Y CB 2.352 40.828 38.460 0.027 0.000 1.299 15 Y HN 0.165 nan 8.280 nan 0.000 0.498 16 S N 0.707 116.609 115.700 0.337 0.000 2.647 16 S HA 0.458 4.928 4.470 -0.000 0.000 0.300 16 S C -1.752 172.936 174.600 0.146 0.000 1.129 16 S CA -0.834 57.518 58.200 0.254 0.000 1.029 16 S CB 0.853 64.246 63.200 0.322 0.000 1.007 16 S HN 0.430 nan 8.310 nan 0.000 0.484 17 W N 1.566 122.380 121.300 -0.810 0.000 2.736 17 W HA 0.506 5.166 4.660 -0.000 0.000 0.355 17 W C -0.108 176.085 176.519 -0.543 0.000 1.102 17 W CA -1.406 55.413 57.345 -0.876 0.000 1.164 17 W CB 0.610 29.088 29.460 -1.637 0.000 1.422 17 W HN 0.516 nan 8.180 nan 0.000 0.572 18 Q N 3.160 122.917 119.800 -0.070 0.000 2.331 18 Q HA 0.283 4.623 4.340 -0.000 0.000 0.257 18 Q C -2.111 174.021 176.000 0.220 0.000 0.957 18 Q CA -1.673 54.198 55.803 0.114 0.000 0.923 18 Q CB 1.501 30.427 28.738 0.312 0.000 1.212 18 Q HN -0.090 nan 8.270 nan 0.000 0.443 19 P HA 0.057 nan 4.420 nan 0.000 0.281 19 P C -1.094 176.215 177.300 0.014 0.000 1.249 19 P CA -0.438 62.822 63.100 0.266 0.000 0.810 19 P CB 0.985 32.788 31.700 0.170 0.000 1.008 20 N N 0.368 119.106 118.700 0.064 0.000 2.643 20 N HA 0.323 5.063 4.740 -0.000 0.000 0.305 20 N C 0.183 175.602 175.510 -0.152 0.000 1.283 20 N CA -0.586 52.228 53.050 -0.393 0.000 0.946 20 N CB -0.547 37.723 38.487 -0.362 0.000 1.149 20 N HN 0.366 nan 8.380 nan 0.000 0.600 21 G N -1.514 107.095 108.800 -0.318 0.000 2.442 21 G HA2 0.483 4.443 3.960 -0.000 0.000 0.249 21 G HA3 0.483 4.443 3.960 -0.000 0.000 0.249 21 G C 0.035 174.673 174.900 -0.437 0.000 1.263 21 G CA -0.068 44.535 45.100 -0.828 0.000 0.846 21 G HN 0.798 nan 8.290 nan 0.000 0.555 22 A N 2.333 124.716 122.820 -0.728 0.000 2.466 22 A HA 0.577 4.897 4.320 -0.000 0.000 0.238 22 A C 0.507 177.935 177.584 -0.261 0.000 1.074 22 A CA 0.168 52.079 52.037 -0.210 0.000 0.774 22 A CB 0.050 19.030 19.000 -0.033 0.000 1.015 22 A HN 1.235 nan 8.150 nan 0.000 0.498 23 H N -0.695 118.207 119.070 -0.279 0.000 2.902 23 H HA 0.580 5.136 4.556 -0.000 0.000 0.297 23 H C -0.296 175.012 175.328 -0.033 0.000 1.406 23 H CA -0.185 55.634 56.048 -0.382 0.000 1.134 23 H CB 0.242 29.380 29.762 -1.040 0.000 1.833 23 H HN 0.882 nan 8.280 nan 0.000 0.527 24 S N -0.335 115.448 115.700 0.139 0.000 2.634 24 S HA -0.037 4.433 4.470 -0.000 0.000 0.261 24 S C 1.050 175.666 174.600 0.027 0.000 1.271 24 S CA 0.367 58.606 58.200 0.065 0.000 0.985 24 S CB 1.144 64.405 63.200 0.102 0.000 0.968 24 S HN 0.743 nan 8.310 nan 0.000 0.568 25 N N 0.556 119.173 118.700 -0.140 0.000 2.149 25 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 25 N C 1.701 177.192 175.510 -0.031 0.000 1.019 25 N CA 2.488 55.417 53.050 -0.203 0.000 0.857 25 N CB -0.678 37.230 38.487 -0.964 0.000 0.997 25 N HN 0.840 nan 8.380 nan 0.000 0.426 26 T N -5.343 109.185 114.554 -0.044 0.000 3.031 26 T HA 0.368 4.718 4.350 -0.000 0.000 0.254 26 T C 1.533 176.318 174.700 0.141 0.000 1.060 26 T CA 0.672 62.778 62.100 0.011 0.000 1.135 26 T CB 0.216 69.079 68.868 -0.008 0.000 0.896 26 T HN 0.307 nan 8.240 nan 0.000 0.472 27 G N 0.825 109.747 108.800 0.202 0.000 2.255 27 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.196 27 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.196 27 G C 0.943 176.015 174.900 0.288 0.000 0.998 27 G CA 0.620 45.910 45.100 0.316 0.000 0.656 27 G HN 1.214 nan 8.290 nan 0.000 0.490 28 S N -0.590 115.228 115.700 0.198 0.000 2.728 28 S HA 0.583 5.053 4.470 -0.000 0.000 0.257 28 S C 1.452 176.156 174.600 0.173 0.000 1.060 28 S CA 1.095 59.406 58.200 0.184 0.000 1.126 28 S CB 0.614 63.897 63.200 0.138 0.000 1.099 28 S HN 1.430 nan 8.310 nan 0.000 0.617 29 G N 0.742 109.633 108.800 0.151 0.000 2.580 29 G HA2 0.515 4.475 3.960 -0.000 0.000 0.225 29 G HA3 0.515 4.475 3.960 -0.000 0.000 0.225 29 G C -1.086 173.947 174.900 0.220 0.000 1.521 29 G CA -0.523 44.658 45.100 0.136 0.000 1.068 29 G HN 0.454 nan 8.290 nan 0.000 0.564 30 Y N -0.164 120.111 120.300 -0.043 0.000 2.457 30 Y HA 0.405 4.955 4.550 -0.000 0.000 0.322 30 Y C -2.247 173.589 175.900 -0.106 0.000 1.218 30 Y CA -1.339 56.664 58.100 -0.162 0.000 1.116 30 Y CB 1.610 39.955 38.460 -0.192 0.000 1.335 30 Y HN 0.577 nan 8.280 nan 0.000 0.452 31 P HA 0.305 nan 4.420 nan 0.000 0.281 31 P C -1.473 175.512 177.300 -0.525 0.000 1.264 31 P CA -0.450 62.113 63.100 -0.895 0.000 0.824 31 P CB 0.962 32.341 31.700 -0.534 0.000 1.092 32 Y N 0.345 120.380 120.300 -0.442 0.000 2.530 32 Y HA 0.112 4.662 4.550 0.000 0.000 0.340 32 Y C 1.785 177.595 175.900 -0.150 0.000 1.247 32 Y CA -0.299 57.663 58.100 -0.230 0.000 1.727 32 Y CB -0.977 37.383 38.460 -0.166 0.000 1.613 32 Y HN 0.318 nan 8.280 nan 0.000 0.464 33 S N -1.387 114.308 115.700 -0.008 0.000 2.575 33 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 33 S C 0.419 174.988 174.600 -0.052 0.000 0.966 33 S CA -0.242 57.971 58.200 0.022 0.000 0.911 33 S CB 0.158 63.428 63.200 0.117 0.000 0.780 33 S HN 0.244 nan 8.310 nan 0.000 0.514 34 S N 1.343 116.934 115.700 -0.182 0.000 2.548 34 S HA 0.781 5.251 4.470 -0.000 0.000 0.286 34 S C -0.945 173.433 174.600 -0.371 0.000 1.098 34 S CA -0.882 57.079 58.200 -0.400 0.000 0.930 34 S CB 1.448 64.295 63.200 -0.588 0.000 1.070 34 S HN 0.539 nan 8.310 nan 0.000 0.480 35 F N -0.583 119.275 119.950 -0.153 0.000 2.599 35 F HA 0.775 5.302 4.527 0.000 0.000 0.311 35 F C -1.117 174.892 175.800 0.347 0.000 1.076 35 F CA -1.000 57.067 58.000 0.112 0.000 0.937 35 F CB 0.987 40.160 39.000 0.287 0.000 1.282 35 F HN 0.287 nan 8.300 nan 0.000 0.460 36 D N 1.551 122.398 120.400 0.745 0.000 2.217 36 D HA 0.673 5.313 4.640 -0.000 0.000 0.248 36 D C -0.902 175.766 176.300 0.614 0.000 1.008 36 D CA -0.194 54.190 54.000 0.640 0.000 0.914 36 D CB 1.979 43.179 40.800 0.666 0.000 1.182 36 D HN 0.948 nan 8.370 nan 0.000 0.451 37 A N 0.428 123.420 122.820 0.286 0.000 2.486 37 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 37 A C -0.886 176.303 177.584 -0.659 0.000 1.048 37 A CA -0.595 51.499 52.037 0.096 0.000 0.696 37 A CB 1.964 21.274 19.000 0.517 0.000 1.278 37 A HN 0.336 nan 8.150 nan 0.000 0.405 38 S N -0.078 115.015 115.700 -1.011 0.000 2.550 38 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 38 S C 0.003 174.000 174.600 -1.004 0.000 1.145 38 S CA -0.320 56.983 58.200 -1.494 0.000 0.852 38 S CB 0.979 63.035 63.200 -1.906 0.000 1.119 38 S HN 1.272 nan 8.310 nan 0.000 0.465 39 Y N 2.965 122.625 120.300 -1.066 0.000 2.200 39 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 39 Y C 1.399 177.141 175.900 -0.263 0.000 1.137 39 Y CA 2.662 60.355 58.100 -0.678 0.000 1.163 39 Y CB 0.193 38.282 38.460 -0.618 0.000 0.988 39 Y HN 0.781 nan 8.280 nan 0.000 0.518 40 D N -4.348 115.880 120.400 -0.286 0.000 2.539 40 D HA -0.054 4.586 4.640 -0.000 0.000 0.232 40 D C -0.350 175.977 176.300 0.045 0.000 1.256 40 D CA -0.420 53.468 54.000 -0.188 0.000 0.810 40 D CB -1.433 39.305 40.800 -0.103 0.000 1.090 40 D HN 0.346 nan 8.370 nan 0.000 0.519 41 W N 2.246 123.483 121.300 -0.105 0.000 7.193 41 W HA -0.169 4.491 4.660 -0.000 0.000 0.423 41 W C -1.910 174.544 176.519 -0.109 0.000 1.702 41 W CA -0.245 57.043 57.345 -0.095 0.000 1.167 41 W CB -1.781 27.662 29.460 -0.029 0.000 2.934 41 W HN 0.151 nan 8.180 nan 0.000 1.576 42 P HA 0.347 nan 4.420 nan 0.000 0.284 42 P C 0.230 177.462 177.300 -0.113 0.000 1.292 42 P CA -0.468 62.620 63.100 -0.020 0.000 0.800 42 P CB 0.755 32.449 31.700 -0.010 0.000 1.188 43 R N -0.867 119.581 120.500 -0.087 0.000 2.637 43 R HA 0.168 4.508 4.340 -0.000 0.000 0.269 43 R C -0.041 176.192 176.300 -0.111 0.000 1.089 43 R CA -0.197 55.831 56.100 -0.119 0.000 1.177 43 R CB 0.101 30.396 30.300 -0.008 0.000 1.091 43 R HN 0.507 nan 8.270 nan 0.000 0.540 44 W N -0.213 121.098 121.300 0.018 0.000 2.231 44 W HA 0.078 4.738 4.660 0.000 0.000 0.341 44 W C 1.491 178.002 176.519 -0.014 0.000 1.298 44 W CA 1.476 58.820 57.345 -0.002 0.000 1.266 44 W CB 0.246 29.701 29.460 -0.008 0.000 1.172 44 W HN 0.934 nan 8.180 nan 0.000 0.568 45 G N 0.714 109.663 108.800 0.248 0.000 2.258 45 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 45 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 45 G C 0.390 175.314 174.900 0.040 0.000 1.006 45 G CA 0.005 45.173 45.100 0.113 0.000 0.620 45 G HN 0.506 nan 8.290 nan 0.000 0.511 46 S N 0.897 116.611 115.700 0.023 0.000 2.600 46 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 46 S C 0.914 175.451 174.600 -0.105 0.000 1.325 46 S CA 0.188 58.373 58.200 -0.025 0.000 1.002 46 S CB 1.276 64.470 63.200 -0.009 0.000 0.921 46 S HN 1.619 nan 8.310 nan 0.000 0.554 47 A N 1.979 124.705 122.820 -0.156 0.000 2.498 47 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 47 A C 0.797 177.991 177.584 -0.649 0.000 1.068 47 A CA -0.183 51.646 52.037 -0.346 0.000 0.766 47 A CB -0.316 18.495 19.000 -0.314 0.000 1.003 47 A HN 0.835 nan 8.150 nan 0.000 0.497 48 T N -0.759 113.290 114.554 -0.842 0.000 2.905 48 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 48 T C -0.642 173.203 174.700 -1.425 0.000 1.031 48 T CA -0.507 60.900 62.100 -1.155 0.000 1.002 48 T CB 0.823 69.111 68.868 -0.967 0.000 1.200 48 T HN 0.504 nan 8.240 nan 0.000 0.560 49 Y N -0.973 118.820 120.300 -0.844 0.000 2.638 49 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 49 Y C 0.326 176.193 175.900 -0.056 0.000 1.084 49 Y CA -1.315 56.572 58.100 -0.356 0.000 1.068 49 Y CB 1.632 39.970 38.460 -0.204 0.000 1.294 49 Y HN 0.684 nan 8.280 nan 0.000 0.480 50 S N 1.212 117.100 115.700 0.313 0.000 2.481 50 S HA 0.280 4.750 4.470 -0.000 0.000 0.282 50 S C -0.345 174.471 174.600 0.360 0.000 1.243 50 S CA -0.577 57.748 58.200 0.209 0.000 1.078 50 S CB -0.092 63.134 63.200 0.045 0.000 0.916 50 S HN 0.339 nan 8.310 nan 0.000 0.495 51 V N 4.901 125.002 119.914 0.312 0.000 2.546 51 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 51 V C 0.378 176.487 176.094 0.024 0.000 1.050 51 V CA -0.496 61.965 62.300 0.269 0.000 0.981 51 V CB 1.076 33.089 31.823 0.317 0.000 0.990 51 V HN 0.719 nan 8.190 nan 0.000 0.474 52 V N 2.354 122.233 119.914 -0.058 0.000 2.914 52 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 52 V C 0.252 176.236 176.094 -0.183 0.000 1.084 52 V CA -0.980 61.239 62.300 -0.135 0.000 0.963 52 V CB 1.651 33.392 31.823 -0.136 0.000 1.025 52 V HN 1.147 nan 8.190 nan 0.000 0.432 53 A N 2.892 125.584 122.820 -0.214 0.000 2.567 53 A HA 0.551 4.871 4.320 -0.000 0.000 0.240 53 A C 1.492 179.038 177.584 -0.063 0.000 1.053 53 A CA 0.503 52.433 52.037 -0.178 0.000 0.755 53 A CB 0.164 19.079 19.000 -0.142 0.000 0.978 53 A HN 2.164 nan 8.150 nan 0.000 0.507 54 A N 2.558 125.412 122.820 0.056 0.000 2.016 54 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 54 A C 0.829 178.472 177.584 0.099 0.000 1.162 54 A CA 1.786 53.875 52.037 0.087 0.000 0.662 54 A CB -0.441 18.773 19.000 0.358 0.000 0.812 54 A HN 1.339 nan 8.150 nan 0.000 0.450 55 H N -4.550 114.622 119.070 0.171 0.000 2.960 55 H HA 0.738 5.294 4.556 -0.000 0.000 0.323 55 H C -0.390 175.019 175.328 0.135 0.000 1.326 55 H CA -0.766 55.352 56.048 0.117 0.000 1.124 55 H CB 0.589 30.409 29.762 0.097 0.000 1.853 55 H HN 0.157 nan 8.280 nan 0.000 0.536 56 A N 0.293 123.323 122.820 0.349 0.000 2.445 56 A HA 0.653 4.973 4.320 -0.000 0.000 0.242 56 A C 0.886 178.720 177.584 0.416 0.000 1.075 56 A CA 0.823 53.036 52.037 0.294 0.000 0.777 56 A CB -0.700 18.446 19.000 0.244 0.000 1.013 56 A HN 1.600 nan 8.150 nan 0.000 0.493 57 G N -0.286 108.658 108.800 0.241 0.000 2.368 57 G HA2 0.442 4.402 3.960 -0.000 0.000 0.269 57 G HA3 0.442 4.402 3.960 -0.000 0.000 0.269 57 G C -0.690 174.278 174.900 0.113 0.000 1.291 57 G CA -0.013 45.205 45.100 0.196 0.000 0.903 57 G HN 0.997 nan 8.290 nan 0.000 0.483 58 T N 0.333 114.948 114.554 0.101 0.000 2.859 58 T HA 0.602 4.952 4.350 -0.000 0.000 0.281 58 T C 0.039 174.780 174.700 0.067 0.000 1.005 58 T CA -0.344 61.793 62.100 0.061 0.000 1.025 58 T CB 1.871 70.761 68.868 0.038 0.000 0.977 58 T HN 0.623 nan 8.240 nan 0.000 0.458 59 V N 3.307 123.247 119.914 0.044 0.000 2.546 59 V HA 0.543 4.663 4.120 -0.000 0.000 0.284 59 V C 0.277 176.396 176.094 0.041 0.000 1.050 59 V CA -0.555 61.769 62.300 0.039 0.000 0.981 59 V CB 1.195 33.027 31.823 0.015 0.000 0.990 59 V HN 0.693 nan 8.190 nan 0.000 0.474 60 R N 3.357 123.890 120.500 0.054 0.000 2.513 60 R HA 0.583 4.923 4.340 -0.000 0.000 0.301 60 R C -1.430 174.907 176.300 0.061 0.000 0.968 60 R CA -0.461 55.669 56.100 0.050 0.000 0.872 60 R CB 1.873 32.202 30.300 0.049 0.000 1.177 60 R HN 0.490 nan 8.270 nan 0.000 0.444 61 V N 7.611 127.556 119.914 0.051 0.000 2.299 61 V HA 0.116 4.236 4.120 -0.000 0.000 0.255 61 V C 1.459 177.594 176.094 0.068 0.000 1.100 61 V CA -0.228 62.107 62.300 0.059 0.000 0.938 61 V CB 0.437 32.285 31.823 0.042 0.000 1.139 61 V HN 0.840 nan 8.190 nan 0.000 0.490 62 L N 2.678 123.955 121.223 0.090 0.000 2.046 62 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 62 L C 1.301 178.226 176.870 0.093 0.000 1.077 62 L CA 1.659 56.555 54.840 0.093 0.000 0.747 62 L CB -0.102 42.027 42.059 0.116 0.000 0.896 62 L HN 0.881 nan 8.230 nan 0.000 0.432 63 S N -2.895 112.868 115.700 0.106 0.000 2.757 63 S HA 0.258 4.728 4.470 -0.000 0.000 0.285 63 S C 0.337 174.985 174.600 0.080 0.000 1.196 63 S CA -0.878 57.379 58.200 0.094 0.000 0.856 63 S CB 1.468 64.741 63.200 0.122 0.000 1.212 63 S HN -0.041 nan 8.310 nan 0.000 0.516 64 R N -0.367 120.170 120.500 0.062 0.000 2.280 64 R HA 0.056 4.396 4.340 -0.000 0.000 0.207 64 R C 1.088 177.413 176.300 0.041 0.000 1.043 64 R CA 1.490 57.615 56.100 0.042 0.000 1.006 64 R CB -0.712 29.603 30.300 0.026 0.000 0.885 64 R HN 0.746 nan 8.270 nan 0.000 0.467 65 c N -2.592 116.043 118.600 0.057 0.000 3.512 65 c HA 0.426 4.996 4.570 -0.000 0.000 0.276 65 c C -0.021 174.124 174.090 0.091 0.000 1.592 65 c CA -0.814 55.528 56.329 0.022 0.000 1.803 65 c CB -0.138 42.322 42.510 -0.084 0.000 2.996 65 c HN 0.187 nan 8.230 nan 0.000 0.590 66 Q N 1.096 121.005 119.800 0.181 0.000 2.289 66 Q HA 0.712 5.052 4.340 -0.000 0.000 0.270 66 Q C -1.798 174.331 176.000 0.214 0.000 1.038 66 Q CA -0.147 55.825 55.803 0.282 0.000 0.812 66 Q CB 2.775 31.741 28.738 0.380 0.000 1.300 66 Q HN 0.354 nan 8.270 nan 0.000 0.427 67 V N 2.449 122.517 119.914 0.256 0.000 2.823 67 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 67 V C -0.839 175.437 176.094 0.305 0.000 1.072 67 V CA -0.887 61.540 62.300 0.211 0.000 0.937 67 V CB 2.102 33.995 31.823 0.116 0.000 1.013 67 V HN 0.706 nan 8.190 nan 0.000 0.430 68 R N 1.993 122.623 120.500 0.217 0.000 2.621 68 R HA 0.817 5.157 4.340 -0.000 0.000 0.292 68 R C -1.843 174.575 176.300 0.196 0.000 0.969 68 R CA -0.398 55.833 56.100 0.218 0.000 0.887 68 R CB 2.064 32.435 30.300 0.118 0.000 1.180 68 R HN 0.537 nan 8.270 nan 0.000 0.450 69 V N 3.311 123.380 119.914 0.259 0.000 2.483 69 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 69 V C -0.695 175.592 176.094 0.322 0.000 1.027 69 V CA -0.702 61.733 62.300 0.224 0.000 0.855 69 V CB 2.007 33.919 31.823 0.149 0.000 0.995 69 V HN 0.855 nan 8.190 nan 0.000 0.424 70 T N 4.158 118.866 114.554 0.256 0.000 2.792 70 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 70 T C -0.593 174.256 174.700 0.249 0.000 0.990 70 T CA -0.313 61.931 62.100 0.241 0.000 0.960 70 T CB 0.820 69.749 68.868 0.102 0.000 0.939 70 T HN 0.742 nan 8.240 nan 0.000 0.439 71 H N 4.093 123.257 119.070 0.157 0.000 2.481 71 H HA 0.243 4.799 4.556 -0.000 0.000 0.339 71 H C -2.027 173.339 175.328 0.065 0.000 1.131 71 H CA -2.212 53.901 56.048 0.108 0.000 1.301 71 H CB 1.902 31.688 29.762 0.040 0.000 1.476 71 H HN 0.267 nan 8.280 nan 0.000 0.529 72 P HA -0.060 nan 4.420 nan 0.000 0.223 72 P C 0.935 178.201 177.300 -0.056 0.000 1.144 72 P CA 0.938 63.905 63.100 -0.221 0.000 0.783 72 P CB 0.344 31.876 31.700 -0.280 0.000 0.771 73 S N -1.934 113.862 115.700 0.159 0.000 2.593 73 S HA 0.264 4.734 4.470 -0.000 0.000 0.217 73 S C 1.619 176.307 174.600 0.147 0.000 0.966 73 S CA 0.795 59.139 58.200 0.240 0.000 0.914 73 S CB -0.485 62.956 63.200 0.401 0.000 0.776 73 S HN 0.345 nan 8.310 nan 0.000 0.523 74 G N 0.217 109.055 108.800 0.063 0.000 2.201 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.212 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.212 74 G C -0.107 174.675 174.900 -0.196 0.000 0.994 74 G CA -0.596 44.369 45.100 -0.225 0.000 0.644 74 G HN 0.457 nan 8.290 nan 0.000 0.508 75 W N 1.310 122.707 121.300 0.162 0.000 2.218 75 W HA 0.640 5.300 4.660 0.000 0.000 0.326 75 W C 0.453 176.958 176.519 -0.023 0.000 1.276 75 W CA 0.444 57.833 57.345 0.073 0.000 1.210 75 W CB 1.322 30.722 29.460 -0.100 0.000 1.143 75 W HN 0.686 nan 8.180 nan 0.000 0.563 76 A N 1.581 124.590 122.820 0.315 0.000 2.606 76 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 76 A C -0.707 177.066 177.584 0.315 0.000 1.082 76 A CA -0.776 51.439 52.037 0.296 0.000 0.685 76 A CB 1.345 20.417 19.000 0.120 0.000 1.284 76 A HN 0.465 nan 8.150 nan 0.000 0.408 77 T N -0.862 113.896 114.554 0.340 0.000 2.906 77 T HA 0.718 5.068 4.350 -0.000 0.000 0.295 77 T C -0.715 173.925 174.700 -0.101 0.000 1.061 77 T CA -0.755 61.347 62.100 0.003 0.000 1.000 77 T CB 1.685 70.570 68.868 0.028 0.000 1.103 77 T HN 0.727 nan 8.240 nan 0.000 0.486 78 N N -0.072 118.382 118.700 -0.411 0.000 2.238 78 N HA 0.593 5.333 4.740 -0.000 0.000 0.302 78 N C -2.118 173.172 175.510 -0.366 0.000 1.072 78 N CA -0.764 52.181 53.050 -0.177 0.000 0.792 78 N CB 1.344 39.818 38.487 -0.021 0.000 1.425 78 N HN 0.698 nan 8.380 nan 0.000 0.478 79 Y N 2.029 122.441 120.300 0.186 0.000 2.349 79 Y HA 0.355 4.905 4.550 -0.000 0.000 0.324 79 Y C -1.106 174.969 175.900 0.293 0.000 1.005 79 Y CA -0.746 57.505 58.100 0.252 0.000 1.240 79 Y CB 0.597 39.196 38.460 0.232 0.000 1.117 79 Y HN 0.466 nan 8.280 nan 0.000 0.463 80 Y N 2.631 123.064 120.300 0.223 0.000 2.528 80 Y HA 0.453 5.003 4.550 0.000 0.000 0.335 80 Y C 0.446 176.348 175.900 0.004 0.000 1.093 80 Y CA -1.124 57.010 58.100 0.056 0.000 1.134 80 Y CB 0.820 39.255 38.460 -0.041 0.000 1.253 80 Y HN 0.693 nan 8.280 nan 0.000 0.478 81 H N 2.004 120.818 119.070 -0.427 0.000 2.903 81 H HA -0.164 4.392 4.556 0.000 0.000 0.285 81 H C -0.308 174.999 175.328 -0.036 0.000 1.231 81 H CA 0.737 56.613 56.048 -0.287 0.000 1.135 81 H CB -1.634 28.000 29.762 -0.214 0.000 1.328 81 H HN 0.449 nan 8.280 nan 0.000 0.388 82 M N 0.651 120.298 119.600 0.078 0.000 2.202 82 M HA 0.356 4.836 4.480 -0.000 0.000 0.316 82 M C 0.811 177.145 176.300 0.058 0.000 1.138 82 M CA 0.502 55.872 55.300 0.117 0.000 1.151 82 M CB 0.963 33.639 32.600 0.128 0.000 1.422 82 M HN 0.207 nan 8.290 nan 0.000 0.471 83 D N -0.468 119.956 120.400 0.041 0.000 2.609 83 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 83 D C -1.092 175.202 176.300 -0.009 0.000 1.229 83 D CA 0.036 54.040 54.000 0.006 0.000 0.808 83 D CB 1.186 41.979 40.800 -0.012 0.000 1.448 83 D HN 0.604 nan 8.370 nan 0.000 0.433 84 Q N 0.793 120.584 119.800 -0.015 0.000 2.435 84 Q HA -0.208 4.132 4.340 -0.000 0.000 0.312 84 Q C -0.066 175.926 176.000 -0.014 0.000 1.333 84 Q CA 0.424 56.215 55.803 -0.021 0.000 0.883 84 Q CB -1.442 27.274 28.738 -0.038 0.000 1.170 84 Q HN 0.437 nan 8.270 nan 0.000 0.443 85 I N 1.324 121.893 120.570 -0.001 0.000 2.741 85 I HA -0.193 3.977 4.170 -0.000 0.000 0.288 85 I C 1.688 177.800 176.117 -0.008 0.000 1.192 85 I CA 1.173 62.473 61.300 0.000 0.000 1.426 85 I CB 0.366 38.375 38.000 0.015 0.000 1.367 85 I HN 0.384 nan 8.210 nan 0.000 0.563 86 Q N 6.079 125.869 119.800 -0.016 0.000 2.171 86 Q HA 0.217 4.557 4.340 -0.000 0.000 0.218 86 Q C -0.256 175.733 176.000 -0.018 0.000 0.822 86 Q CA -0.288 55.505 55.803 -0.017 0.000 0.987 86 Q CB 0.447 29.173 28.738 -0.021 0.000 1.144 86 Q HN 0.562 nan 8.270 nan 0.000 0.494 87 V N -1.651 118.251 119.914 -0.020 0.000 3.234 87 V HA 0.739 4.859 4.120 -0.000 0.000 0.317 87 V C -0.078 176.013 176.094 -0.006 0.000 1.081 87 V CA -0.741 61.549 62.300 -0.018 0.000 1.037 87 V CB 1.645 33.450 31.823 -0.030 0.000 1.148 87 V HN 0.208 nan 8.190 nan 0.000 0.453 88 S N 0.260 115.959 115.700 -0.002 0.000 2.634 88 S HA 0.482 4.952 4.470 -0.000 0.000 0.296 88 S C -0.599 174.007 174.600 0.010 0.000 1.104 88 S CA -0.824 57.379 58.200 0.005 0.000 0.920 88 S CB 1.264 64.466 63.200 0.003 0.000 1.111 88 S HN 0.832 nan 8.310 nan 0.000 0.493 89 N N 1.206 119.914 118.700 0.013 0.000 2.412 89 N HA 0.224 4.964 4.740 -0.000 0.000 0.254 89 N C 1.202 176.719 175.510 0.013 0.000 1.232 89 N CA 1.509 54.569 53.050 0.016 0.000 0.880 89 N CB 0.488 38.985 38.487 0.016 0.000 1.076 89 N HN 1.092 nan 8.380 nan 0.000 0.458 90 G N 0.991 109.800 108.800 0.015 0.000 2.162 90 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 90 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 90 G C 0.213 175.119 174.900 0.011 0.000 0.976 90 G CA 0.398 45.505 45.100 0.012 0.000 0.655 90 G HN 0.687 nan 8.290 nan 0.000 0.533 91 Q N 0.032 119.839 119.800 0.011 0.000 2.340 91 Q HA 0.413 4.753 4.340 -0.000 0.000 0.249 91 Q C -0.171 175.837 176.000 0.013 0.000 0.957 91 Q CA -0.237 55.571 55.803 0.009 0.000 0.882 91 Q CB 0.355 29.096 28.738 0.004 0.000 1.235 91 Q HN 0.269 nan 8.270 nan 0.000 0.439 92 Q N 2.625 122.432 119.800 0.012 0.000 2.303 92 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 92 Q C -0.508 175.502 176.000 0.017 0.000 0.941 92 Q CA -0.255 55.559 55.803 0.018 0.000 0.931 92 Q CB 1.379 30.126 28.738 0.015 0.000 1.215 92 Q HN 0.547 nan 8.270 nan 0.000 0.437 93 V N -0.774 119.155 119.914 0.025 0.000 3.155 93 V HA 0.900 5.020 4.120 -0.000 0.000 0.313 93 V C -0.161 175.955 176.094 0.037 0.000 1.162 93 V CA -0.741 61.568 62.300 0.016 0.000 1.048 93 V CB 2.347 34.165 31.823 -0.009 0.000 1.092 93 V HN 0.601 nan 8.190 nan 0.000 0.447 94 S N -0.079 115.636 115.700 0.025 0.000 2.671 94 S HA 0.859 5.329 4.470 -0.000 0.000 0.299 94 S C 0.096 174.707 174.600 0.019 0.000 1.116 94 S CA -0.160 58.065 58.200 0.043 0.000 0.912 94 S CB 1.597 64.818 63.200 0.035 0.000 1.130 94 S HN 1.684 nan 8.310 nan 0.000 0.501 95 A N 0.749 123.590 122.820 0.035 0.000 2.587 95 A HA 0.305 4.625 4.320 -0.000 0.000 0.233 95 A C 0.780 178.345 177.584 -0.033 0.000 1.049 95 A CA 1.021 53.059 52.037 0.002 0.000 0.754 95 A CB -0.790 18.220 19.000 0.016 0.000 0.977 95 A HN 1.047 nan 8.150 nan 0.000 0.509 96 D N -0.989 119.370 120.400 -0.069 0.000 2.603 96 D HA -0.142 4.498 4.640 -0.000 0.000 0.180 96 D C 0.279 176.540 176.300 -0.065 0.000 0.972 96 D CA 2.095 56.047 54.000 -0.080 0.000 1.022 96 D CB -1.686 39.077 40.800 -0.062 0.000 1.079 96 D HN 0.773 nan 8.370 nan 0.000 0.455 97 T N 1.557 116.077 114.554 -0.056 0.000 2.829 97 T HA 0.050 4.400 4.350 -0.000 0.000 0.293 97 T C 0.383 175.038 174.700 -0.075 0.000 0.970 97 T CA 0.054 62.123 62.100 -0.052 0.000 1.168 97 T CB 1.164 70.008 68.868 -0.041 0.000 0.911 97 T HN 0.202 nan 8.240 nan 0.000 0.535 98 K N 3.254 123.618 120.400 -0.061 0.000 2.448 98 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 98 K C 0.624 177.177 176.600 -0.080 0.000 1.009 98 K CA -0.203 56.045 56.287 -0.065 0.000 0.995 98 K CB 0.259 32.734 32.500 -0.042 0.000 0.917 98 K HN 0.566 nan 8.250 nan 0.000 0.481 99 L N 2.564 123.725 121.223 -0.104 0.000 2.388 99 L HA 0.313 4.653 4.340 -0.000 0.000 0.209 99 L C 1.195 178.032 176.870 -0.055 0.000 1.061 99 L CA 0.416 55.187 54.840 -0.116 0.000 0.834 99 L CB 0.272 42.189 42.059 -0.238 0.000 1.029 99 L HN 1.010 nan 8.230 nan 0.000 0.473 100 G N -0.220 108.564 108.800 -0.026 0.000 2.455 100 G HA2 0.295 4.255 3.960 -0.000 0.000 0.223 100 G HA3 0.295 4.255 3.960 -0.000 0.000 0.223 100 G C -1.631 173.281 174.900 0.019 0.000 1.226 100 G CA 0.040 45.136 45.100 -0.006 0.000 0.948 100 G HN -0.060 nan 8.290 nan 0.000 0.478 101 V N -1.451 118.461 119.914 -0.003 0.000 3.046 101 V HA 0.868 4.988 4.120 -0.000 0.000 0.316 101 V C -0.101 176.002 176.094 0.016 0.000 1.104 101 V CA -1.154 61.115 62.300 -0.052 0.000 1.006 101 V CB 1.238 32.925 31.823 -0.226 0.000 1.058 101 V HN 1.557 nan 8.190 nan 0.000 0.440 102 Y N 1.433 121.761 120.300 0.047 0.000 2.336 102 Y HA 0.798 5.348 4.550 -0.000 0.000 0.331 102 Y C 0.526 176.404 175.900 -0.037 0.000 1.211 102 Y CA -0.469 57.641 58.100 0.016 0.000 1.346 102 Y CB 0.041 38.487 38.460 -0.023 0.000 1.271 102 Y HN 1.033 nan 8.280 nan 0.000 0.538 103 A N 2.222 125.138 122.820 0.160 0.000 2.511 103 A HA 0.389 4.709 4.320 -0.000 0.000 0.242 103 A C 1.384 179.053 177.584 0.142 0.000 1.069 103 A CA 0.113 52.209 52.037 0.098 0.000 0.763 103 A CB -0.349 18.717 19.000 0.111 0.000 1.001 103 A HN 1.212 nan 8.150 nan 0.000 0.498 104 G N 1.739 110.580 108.800 0.068 0.000 2.623 104 G HA2 0.077 4.037 3.960 -0.000 0.000 0.214 104 G HA3 0.077 4.037 3.960 -0.000 0.000 0.214 104 G C 0.440 175.536 174.900 0.327 0.000 1.138 104 G CA 0.081 45.247 45.100 0.109 0.000 0.794 104 G HN 0.654 nan 8.290 nan 0.000 0.535 105 N N -0.961 117.883 118.700 0.240 0.000 2.321 105 N HA 0.321 5.061 4.740 -0.000 0.000 0.290 105 N C 0.487 175.800 175.510 -0.328 0.000 1.212 105 N CA -0.719 52.363 53.050 0.054 0.000 0.767 105 N CB 2.362 40.819 38.487 -0.051 0.000 1.494 105 N HN -0.101 nan 8.380 nan 0.000 0.479 106 I N 1.399 121.389 120.570 -0.967 0.000 2.353 106 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 106 I C 1.106 176.947 176.117 -0.461 0.000 1.119 106 I CA 1.289 61.896 61.300 -1.156 0.000 1.417 106 I CB 0.166 37.325 38.000 -1.400 0.000 1.078 106 I HN 0.431 nan 8.210 nan 0.000 0.421 107 N N 0.054 118.562 118.700 -0.320 0.000 2.166 107 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 107 N C 1.613 177.056 175.510 -0.112 0.000 1.019 107 N CA 2.003 54.950 53.050 -0.173 0.000 0.856 107 N CB -0.459 37.949 38.487 -0.132 0.000 0.993 107 N HN 0.300 nan 8.380 nan 0.000 0.426 108 T N 0.006 114.496 114.554 -0.107 0.000 2.851 108 T HA 0.055 4.405 4.350 -0.000 0.000 0.262 108 T C 2.019 176.687 174.700 -0.053 0.000 1.043 108 T CA 1.031 63.097 62.100 -0.058 0.000 1.140 108 T CB -0.442 68.404 68.868 -0.036 0.000 0.872 108 T HN 0.313 nan 8.240 nan 0.000 0.446 109 A N 1.320 124.115 122.820 -0.043 0.000 1.917 109 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 109 A C 1.811 179.399 177.584 0.008 0.000 1.182 109 A CA 1.265 53.315 52.037 0.022 0.000 0.633 109 A CB -0.656 18.382 19.000 0.064 0.000 0.819 109 A HN 0.510 nan 8.150 nan 0.000 0.448 110 L N 0.364 121.576 121.223 -0.017 0.000 2.928 110 L HA 0.064 4.404 4.340 -0.000 0.000 0.246 110 L C 1.852 178.757 176.870 0.058 0.000 1.239 110 L CA -0.055 54.820 54.840 0.059 0.000 1.035 110 L CB 0.138 42.241 42.059 0.074 0.000 1.360 110 L HN 0.694 nan 8.230 nan 0.000 0.529 111 c N -2.006 116.600 118.600 0.009 0.000 2.413 111 c HA -0.099 4.471 4.570 -0.000 0.000 0.292 111 c C 1.822 175.973 174.090 0.100 0.000 1.435 111 c CA 0.666 57.017 56.329 0.037 0.000 1.791 111 c CB -0.441 42.078 42.510 0.016 0.000 1.784 111 c HN 0.637 nan 8.230 nan 0.000 0.548 112 E N 0.303 120.621 120.200 0.198 0.000 2.228 112 E HA 0.428 4.778 4.350 -0.000 0.000 0.197 112 E C 1.212 177.921 176.600 0.181 0.000 0.909 112 E CA 0.795 57.320 56.400 0.209 0.000 0.911 112 E CB 0.835 30.699 29.700 0.273 0.000 0.887 112 E HN 0.752 nan 8.360 nan 0.000 0.481 113 G N -0.733 108.224 108.800 0.262 0.000 2.327 113 G HA2 0.389 4.349 3.960 -0.000 0.000 0.291 113 G HA3 0.389 4.349 3.960 -0.000 0.000 0.291 113 G C -0.168 174.879 174.900 0.246 0.000 1.290 113 G CA -0.158 45.052 45.100 0.184 0.000 0.857 113 G HN 0.463 nan 8.290 nan 0.000 0.520 114 G N -1.146 107.752 108.800 0.164 0.000 2.466 114 G HA2 0.471 4.431 3.960 -0.000 0.000 0.218 114 G HA3 0.471 4.431 3.960 -0.000 0.000 0.218 114 G C 0.144 175.153 174.900 0.181 0.000 1.237 114 G CA 1.027 46.233 45.100 0.176 0.000 0.954 114 G HN 2.526 nan 8.290 nan 0.000 0.580 115 S N -1.371 114.462 115.700 0.221 0.000 2.537 115 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 115 S C -0.699 174.042 174.600 0.234 0.000 1.142 115 S CA 0.966 59.276 58.200 0.182 0.000 0.870 115 S CB 1.594 64.869 63.200 0.125 0.000 1.112 115 S HN 2.305 nan 8.310 nan 0.000 0.466 116 S N 1.001 116.837 115.700 0.227 0.000 2.564 116 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 116 S C 0.573 175.375 174.600 0.338 0.000 1.124 116 S CA 0.124 58.506 58.200 0.303 0.000 0.869 116 S CB 1.546 64.880 63.200 0.224 0.000 1.105 116 S HN 1.172 nan 8.310 nan 0.000 0.472 117 T N 0.076 114.801 114.554 0.285 0.000 3.040 117 T HA 0.591 4.941 4.350 -0.000 0.000 0.250 117 T C 0.898 175.608 174.700 0.017 0.000 1.058 117 T CA 0.425 62.617 62.100 0.154 0.000 0.988 117 T CB -0.114 68.776 68.868 0.037 0.000 0.993 117 T HN 1.494 nan 8.240 nan 0.000 0.519 118 G N 1.230 109.912 108.800 -0.197 0.000 2.350 118 G HA2 0.376 4.336 3.960 -0.000 0.000 0.304 118 G HA3 0.376 4.336 3.960 -0.000 0.000 0.304 118 G C -3.403 170.952 174.900 -0.909 0.000 1.421 118 G CA -1.226 43.218 45.100 -1.093 0.000 0.934 118 G HN -0.070 nan 8.290 nan 0.000 0.632 119 P HA 0.175 nan 4.420 nan 0.000 0.255 119 P C -0.409 176.635 177.300 -0.426 0.000 1.173 119 P CA 0.755 63.576 63.100 -0.465 0.000 0.780 119 P CB -0.186 31.401 31.700 -0.187 0.000 0.758 120 H N 1.959 120.716 119.070 -0.521 0.000 3.064 120 H HA 0.367 4.923 4.556 -0.000 0.000 0.352 120 H C -1.410 173.690 175.328 -0.380 0.000 1.260 120 H CA -1.341 54.158 56.048 -0.915 0.000 1.160 120 H CB 0.642 29.869 29.762 -0.890 0.000 1.879 120 H HN 0.143 nan 8.280 nan 0.000 0.544 121 L N 2.087 123.089 121.223 -0.368 0.000 2.380 121 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 121 L C -0.359 176.783 176.870 0.454 0.000 1.138 121 L CA 0.067 55.022 54.840 0.193 0.000 0.832 121 L CB 0.195 42.468 42.059 0.357 0.000 1.124 121 L HN 0.775 nan 8.230 nan 0.000 0.454 122 H N 4.738 124.063 119.070 0.425 0.000 2.641 122 H HA 0.380 4.936 4.556 -0.000 0.000 0.295 122 H C -1.573 173.912 175.328 0.261 0.000 1.070 122 H CA -0.443 55.866 56.048 0.435 0.000 1.257 122 H CB 0.456 30.477 29.762 0.431 0.000 1.393 122 H HN 0.579 nan 8.280 nan 0.000 0.464 123 F N 4.018 123.739 119.950 -0.383 0.000 2.443 123 F HA 0.627 5.155 4.527 0.000 0.000 0.335 123 F C -0.863 174.576 175.800 -0.601 0.000 1.104 123 F CA -0.317 57.353 58.000 -0.550 0.000 1.013 123 F CB 1.407 39.986 39.000 -0.703 0.000 1.136 123 F HN 0.507 nan 8.300 nan 0.000 0.470 124 S N 5.287 120.318 115.700 -1.115 0.000 2.564 124 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 124 S C -1.737 172.459 174.600 -0.674 0.000 1.124 124 S CA -0.662 57.131 58.200 -0.678 0.000 0.869 124 S CB 2.005 65.111 63.200 -0.156 0.000 1.105 124 S HN 0.722 nan 8.310 nan 0.000 0.472 125 L N 2.223 123.284 121.223 -0.270 0.000 2.325 125 L HA 0.813 5.153 4.340 -0.000 0.000 0.278 125 L C -1.908 174.963 176.870 0.001 0.000 1.023 125 L CA -0.323 54.468 54.840 -0.082 0.000 0.811 125 L CB 0.928 43.030 42.059 0.072 0.000 1.249 125 L HN 0.620 nan 8.230 nan 0.000 0.431 126 L N 4.626 125.865 121.223 0.027 0.000 2.434 126 L HA 0.482 4.822 4.340 -0.000 0.000 0.260 126 L C -1.526 175.405 176.870 0.101 0.000 0.983 126 L CA -0.443 54.364 54.840 -0.055 0.000 0.820 126 L CB 1.752 43.590 42.059 -0.367 0.000 1.361 126 L HN 0.487 nan 8.230 nan 0.000 0.410 127 Y N 2.585 122.766 120.300 -0.199 0.000 2.341 127 Y HA 0.449 4.999 4.550 0.000 0.000 0.338 127 Y C 0.232 175.931 175.900 -0.334 0.000 0.965 127 Y CA -0.885 56.931 58.100 -0.474 0.000 1.108 127 Y CB 1.231 39.151 38.460 -0.900 0.000 1.180 127 Y HN 0.687 nan 8.280 nan 0.000 0.458 128 N N 4.408 122.596 118.700 -0.854 0.000 2.714 128 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 128 N C 0.958 176.266 175.510 -0.338 0.000 1.024 128 N CA 1.509 54.189 53.050 -0.616 0.000 0.726 128 N CB -1.128 36.933 38.487 -0.709 0.000 0.908 128 N HN 1.328 nan 8.380 nan 0.000 0.542 129 G N -1.986 106.646 108.800 -0.280 0.000 2.186 129 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.266 129 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.266 129 G C 0.235 174.981 174.900 -0.256 0.000 0.982 129 G CA 1.112 46.068 45.100 -0.240 0.000 0.670 129 G HN 1.236 nan 8.290 nan 0.000 0.533 130 A N -0.285 122.398 122.820 -0.228 0.000 2.288 130 A HA 0.761 5.081 4.320 -0.000 0.000 0.320 130 A C -0.086 177.424 177.584 -0.123 0.000 1.217 130 A CA -0.732 51.227 52.037 -0.130 0.000 0.840 130 A CB 0.606 19.571 19.000 -0.058 0.000 1.179 130 A HN 0.509 nan 8.150 nan 0.000 0.504 131 F N 2.308 122.246 119.950 -0.020 0.000 2.571 131 F HA 0.322 4.849 4.527 -0.000 0.000 0.384 131 F C 0.861 176.652 175.800 -0.015 0.000 1.058 131 F CA 0.722 58.709 58.000 -0.021 0.000 1.200 131 F CB 0.732 39.711 39.000 -0.034 0.000 1.077 131 F HN 0.462 nan 8.300 nan 0.000 0.558 132 V N 0.704 120.714 119.914 0.160 0.000 2.823 132 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 132 V C 0.050 176.195 176.094 0.085 0.000 1.072 132 V CA -1.181 61.185 62.300 0.110 0.000 0.937 132 V CB 1.429 33.336 31.823 0.140 0.000 1.013 132 V HN 0.642 nan 8.190 nan 0.000 0.430 133 S N 1.982 117.684 115.700 0.003 0.000 2.558 133 S HA 0.176 4.646 4.470 -0.000 0.000 0.291 133 S C 0.961 175.591 174.600 0.050 0.000 1.306 133 S CA -0.120 58.060 58.200 -0.033 0.000 1.056 133 S CB 0.025 63.154 63.200 -0.118 0.000 0.836 133 S HN 0.756 nan 8.310 nan 0.000 0.504 134 L N 2.582 123.855 121.223 0.083 0.000 2.217 134 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 134 L C 1.491 178.408 176.870 0.078 0.000 1.107 134 L CA 0.456 55.380 54.840 0.141 0.000 0.783 134 L CB -0.345 41.865 42.059 0.252 0.000 0.919 134 L HN 0.696 nan 8.230 nan 0.000 0.442 135 Q N 0.673 120.499 119.800 0.044 0.000 2.368 135 Q HA 0.031 4.371 4.340 -0.000 0.000 0.331 135 Q C 1.139 177.128 176.000 -0.019 0.000 1.086 135 Q CA 1.222 57.028 55.803 0.005 0.000 1.031 135 Q CB 0.232 28.975 28.738 0.009 0.000 1.125 135 Q HN 0.370 nan 8.270 nan 0.000 0.389 136 G N 2.108 110.884 108.800 -0.040 0.000 2.189 136 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 136 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 136 G C 0.197 175.041 174.900 -0.092 0.000 0.975 136 G CA 0.269 45.339 45.100 -0.050 0.000 0.644 136 G HN 1.128 nan 8.290 nan 0.000 0.537 137 A N -0.267 122.485 122.820 -0.114 0.000 2.340 137 A HA 0.781 5.101 4.320 -0.000 0.000 0.268 137 A C 0.548 177.953 177.584 -0.299 0.000 1.100 137 A CA 0.741 52.616 52.037 -0.269 0.000 0.803 137 A CB 0.889 19.703 19.000 -0.309 0.000 1.043 137 A HN 0.897 nan 8.150 nan 0.000 0.488 138 S N 0.097 115.533 115.700 -0.441 0.000 2.501 138 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 138 S C -1.201 173.068 174.600 -0.552 0.000 1.096 138 S CA -0.145 57.872 58.200 -0.306 0.000 1.063 138 S CB 0.526 63.632 63.200 -0.155 0.000 1.042 138 S HN 0.448 nan 8.310 nan 0.000 0.494 139 F N 2.130 122.152 119.950 0.121 0.000 2.430 139 F HA 0.539 5.066 4.527 -0.000 0.000 0.362 139 F C 1.150 176.981 175.800 0.051 0.000 1.103 139 F CA -0.162 57.886 58.000 0.080 0.000 1.045 139 F CB 0.994 40.057 39.000 0.105 0.000 1.276 139 F HN 0.890 nan 8.300 nan 0.000 0.444 140 G N 4.355 113.200 108.800 0.074 0.000 2.629 140 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.313 140 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.313 140 G C -1.536 173.305 174.900 -0.099 0.000 1.217 140 G CA 0.232 45.315 45.100 -0.029 0.000 0.994 140 G HN 0.477 nan 8.290 nan 0.000 0.549 141 P HA 0.178 nan 4.420 nan 0.000 0.245 141 P C -0.216 176.883 177.300 -0.334 0.000 1.206 141 P CA 0.620 63.513 63.100 -0.345 0.000 0.781 141 P CB 0.099 31.503 31.700 -0.492 0.000 0.994 142 Y N 1.171 121.482 120.300 0.018 0.000 2.477 142 Y HA 0.338 4.888 4.550 -0.000 0.000 0.349 142 Y C 1.267 177.316 175.900 0.249 0.000 0.977 142 Y CA -0.735 57.446 58.100 0.134 0.000 1.214 142 Y CB 0.286 38.840 38.460 0.157 0.000 1.124 142 Y HN -0.202 nan 8.280 nan 0.000 0.521 143 R N 3.905 124.598 120.500 0.321 0.000 2.308 143 R HA 0.409 4.749 4.340 -0.000 0.000 0.305 143 R C -0.619 175.789 176.300 0.181 0.000 1.053 143 R CA -0.516 55.720 56.100 0.227 0.000 0.957 143 R CB 0.502 30.913 30.300 0.184 0.000 1.022 143 R HN 0.834 nan 8.270 nan 0.000 0.461 144 I N 3.721 124.323 120.570 0.054 0.000 2.395 144 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 144 I C -0.761 175.172 176.117 -0.308 0.000 1.023 144 I CA -0.277 60.858 61.300 -0.275 0.000 1.350 144 I CB 0.772 38.678 38.000 -0.156 0.000 1.409 144 I HN 0.671 nan 8.210 nan 0.000 0.507 145 N N 5.861 124.205 118.700 -0.593 0.000 2.479 145 N HA 0.346 5.086 4.740 -0.000 0.000 0.261 145 N C -0.970 174.280 175.510 -0.434 0.000 0.979 145 N CA -0.476 52.228 53.050 -0.577 0.000 0.930 145 N CB 1.325 39.165 38.487 -1.079 0.000 1.172 145 N HN 0.311 nan 8.380 nan 0.000 0.499 146 V N 1.763 121.605 119.914 -0.119 0.000 3.051 146 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 146 V C 1.545 177.691 176.094 0.086 0.000 1.083 146 V CA -0.069 62.292 62.300 0.102 0.000 1.104 146 V CB 1.154 33.068 31.823 0.152 0.000 1.027 146 V HN 0.725 nan 8.190 nan 0.000 0.483 147 G N 1.435 110.295 108.800 0.099 0.000 2.504 147 G HA2 0.400 4.360 3.960 -0.000 0.000 0.257 147 G HA3 0.400 4.360 3.960 -0.000 0.000 0.257 147 G C 0.471 175.406 174.900 0.058 0.000 1.451 147 G CA 0.423 45.558 45.100 0.058 0.000 1.059 147 G HN 0.841 nan 8.290 nan 0.000 0.550 148 T N -2.630 111.954 114.554 0.051 0.000 3.308 148 T HA 0.546 4.896 4.350 -0.000 0.000 0.270 148 T C 0.003 174.769 174.700 0.110 0.000 0.992 148 T CA 0.342 62.519 62.100 0.128 0.000 0.931 148 T CB -0.607 68.328 68.868 0.112 0.000 1.142 148 T HN 1.406 nan 8.240 nan 0.000 0.525 149 S N -0.172 115.500 115.700 -0.046 0.000 2.686 149 S HA 0.301 4.771 4.470 -0.000 0.000 0.273 149 S C -1.609 172.774 174.600 -0.363 0.000 1.060 149 S CA -1.199 56.978 58.200 -0.038 0.000 0.845 149 S CB 0.235 63.458 63.200 0.038 0.000 1.086 149 S HN 0.142 nan 8.310 nan 0.000 0.461 150 N N 1.195 119.787 118.700 -0.181 0.000 2.411 150 N HA 0.162 4.902 4.740 -0.000 0.000 0.261 150 N C -0.165 175.314 175.510 -0.051 0.000 1.248 150 N CA 1.021 53.938 53.050 -0.222 0.000 0.885 150 N CB -0.560 37.971 38.487 0.073 0.000 1.062 150 N HN 0.827 nan 8.380 nan 0.000 0.471 151 Y N -2.126 118.077 120.300 -0.161 0.000 4.929 151 Y HA -0.289 4.261 4.550 -0.000 0.000 0.253 151 Y C 0.452 176.232 175.900 -0.199 0.000 0.946 151 Y CA 0.412 58.410 58.100 -0.170 0.000 1.905 151 Y CB -1.754 36.608 38.460 -0.164 0.000 1.400 151 Y HN 0.497 nan 8.280 nan 0.000 0.531 152 D N 2.244 122.573 120.400 -0.119 0.000 2.502 152 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 152 D C 0.634 176.857 176.300 -0.128 0.000 1.188 152 D CA 1.093 55.041 54.000 -0.088 0.000 0.890 152 D CB 0.171 40.918 40.800 -0.087 0.000 1.140 152 D HN 0.564 nan 8.370 nan 0.000 0.505 153 N N 1.841 120.535 118.700 -0.010 0.000 2.238 153 N HA 0.026 4.766 4.740 -0.000 0.000 0.235 153 N C -0.475 175.160 175.510 0.208 0.000 1.209 153 N CA -0.596 52.500 53.050 0.077 0.000 0.879 153 N CB 0.333 38.879 38.487 0.099 0.000 1.136 153 N HN 0.247 nan 8.380 nan 0.000 0.517 154 D N 0.339 120.835 120.400 0.160 0.000 2.371 154 D HA -0.022 4.618 4.640 -0.000 0.000 0.256 154 D C 0.209 176.635 176.300 0.209 0.000 1.193 154 D CA -0.194 53.899 54.000 0.155 0.000 0.881 154 D CB 1.319 42.183 40.800 0.106 0.000 1.143 154 D HN 0.249 nan 8.370 nan 0.000 0.473 155 c N 4.814 123.533 118.600 0.200 0.000 2.491 155 c HA 0.041 4.611 4.570 -0.000 0.000 0.277 155 c C 2.222 176.448 174.090 0.228 0.000 1.455 155 c CA 0.016 56.484 56.329 0.232 0.000 1.758 155 c CB -1.202 41.406 42.510 0.162 0.000 1.745 155 c HN 0.619 nan 8.230 nan 0.000 0.558 156 R N -0.333 120.269 120.500 0.171 0.000 2.235 156 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 156 R C 2.170 178.619 176.300 0.249 0.000 1.059 156 R CA 0.882 57.072 56.100 0.151 0.000 0.997 156 R CB -0.025 30.332 30.300 0.094 0.000 0.884 156 R HN 0.558 nan 8.270 nan 0.000 0.462 157 R N -1.660 118.995 120.500 0.258 0.000 2.320 157 R HA 0.108 4.448 4.340 -0.000 0.000 0.193 157 R C -0.231 176.131 176.300 0.104 0.000 0.885 157 R CA -0.031 56.183 56.100 0.191 0.000 1.085 157 R CB 0.342 30.720 30.300 0.130 0.000 1.253 157 R HN 0.018 nan 8.270 nan 0.000 0.636 158 Y N 2.065 122.386 120.300 0.034 0.000 2.328 158 Y HA 0.336 4.886 4.550 -0.000 0.000 0.337 158 Y C -1.117 174.803 175.900 0.034 0.000 1.008 158 Y CA -1.082 56.954 58.100 -0.105 0.000 1.129 158 Y CB 0.629 39.047 38.460 -0.070 0.000 1.185 158 Y HN 0.067 nan 8.280 nan 0.000 0.476 159 Y N 2.617 122.429 120.300 -0.814 0.000 2.814 159 Y HA 0.566 5.116 4.550 0.000 0.000 0.348 159 Y C -2.493 173.002 175.900 -0.675 0.000 1.245 159 Y CA -2.573 55.164 58.100 -0.605 0.000 1.086 159 Y CB 0.557 38.935 38.460 -0.136 0.000 1.373 159 Y HN 0.356 nan 8.280 nan 0.000 0.451 160 F N 2.058 122.056 119.950 0.080 0.000 2.402 160 F HA 0.392 4.919 4.527 -0.000 0.000 0.355 160 F C -0.767 175.312 175.800 0.464 0.000 1.123 160 F CA -0.765 57.336 58.000 0.169 0.000 1.021 160 F CB 1.179 40.173 39.000 -0.009 0.000 1.160 160 F HN 0.540 nan 8.300 nan 0.000 0.451 161 Y N 4.735 125.322 120.300 0.477 0.000 2.477 161 Y HA 0.270 4.820 4.550 -0.000 0.000 0.349 161 Y C 0.262 176.338 175.900 0.295 0.000 0.977 161 Y CA -1.019 57.312 58.100 0.386 0.000 1.214 161 Y CB 0.197 38.847 38.460 0.317 0.000 1.124 161 Y HN 0.492 nan 8.280 nan 0.000 0.521 162 N N 5.649 124.260 118.700 -0.149 0.000 2.406 162 N HA -0.038 4.702 4.740 -0.000 0.000 0.269 162 N C 0.581 175.663 175.510 -0.714 0.000 1.210 162 N CA 0.618 53.432 53.050 -0.393 0.000 0.966 162 N CB 0.502 38.870 38.487 -0.199 0.000 1.293 162 N HN 0.885 nan 8.380 nan 0.000 0.491 163 Q N 0.960 120.420 119.800 -0.566 0.000 2.234 163 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 163 Q C 1.758 177.615 176.000 -0.239 0.000 0.980 163 Q CA 1.768 57.338 55.803 -0.388 0.000 0.869 163 Q CB 0.095 28.781 28.738 -0.087 0.000 0.912 163 Q HN 0.771 nan 8.270 nan 0.000 0.436 164 S N -0.204 115.354 115.700 -0.236 0.000 2.371 164 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 164 S C 2.021 176.545 174.600 -0.126 0.000 1.036 164 S CA 0.563 58.673 58.200 -0.150 0.000 0.965 164 S CB -0.064 63.048 63.200 -0.147 0.000 0.845 164 S HN 0.317 nan 8.310 nan 0.000 0.475 165 A N 0.690 123.418 122.820 -0.153 0.000 2.178 165 A HA 0.562 4.882 4.320 -0.000 0.000 0.211 165 A C 1.832 179.372 177.584 -0.072 0.000 1.157 165 A CA 0.649 52.635 52.037 -0.085 0.000 0.780 165 A CB -1.156 17.820 19.000 -0.040 0.000 0.828 165 A HN 1.580 nan 8.150 nan 0.000 0.476 166 G N 0.097 108.799 108.800 -0.162 0.000 2.179 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 166 G C 0.406 175.320 174.900 0.022 0.000 1.010 166 G CA 0.954 46.015 45.100 -0.065 0.000 0.736 166 G HN 1.464 nan 8.290 nan 0.000 0.513 167 T N -2.081 112.454 114.554 -0.031 0.000 2.902 167 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 167 T C -0.078 174.728 174.700 0.176 0.000 1.009 167 T CA -0.014 62.124 62.100 0.063 0.000 1.051 167 T CB 2.363 71.275 68.868 0.074 0.000 0.999 167 T HN 0.252 nan 8.240 nan 0.000 0.474 168 T N 3.136 117.744 114.554 0.090 0.000 2.758 168 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 168 T C -0.552 174.175 174.700 0.044 0.000 0.981 168 T CA -0.579 61.610 62.100 0.149 0.000 0.965 168 T CB 0.161 68.993 68.868 -0.061 0.000 0.927 168 T HN 0.635 nan 8.240 nan 0.000 0.448 169 H N 1.450 120.646 119.070 0.210 0.000 2.466 169 H HA 0.435 4.991 4.556 -0.000 0.000 0.338 169 H C -0.359 175.095 175.328 0.211 0.000 1.091 169 H CA -0.722 55.440 56.048 0.190 0.000 1.207 169 H CB 1.225 31.095 29.762 0.180 0.000 1.466 169 H HN 0.576 nan 8.280 nan 0.000 0.493 170 c N 1.371 120.119 118.600 0.248 0.000 2.423 170 c HA 0.654 5.224 4.570 -0.000 0.000 0.378 170 c C 1.010 175.248 174.090 0.247 0.000 1.244 170 c CA -0.789 55.676 56.329 0.228 0.000 1.978 170 c CB 1.132 43.748 42.510 0.177 0.000 2.252 170 c HN 0.933 nan 8.230 nan 0.000 0.526 171 A N -0.268 122.725 122.820 0.288 0.000 2.448 171 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 171 A C 0.059 177.748 177.584 0.176 0.000 1.080 171 A CA 0.053 52.211 52.037 0.202 0.000 0.779 171 A CB -0.688 18.426 19.000 0.191 0.000 1.026 171 A HN 1.144 nan 8.150 nan 0.000 0.499 172 F N -1.291 118.738 119.950 0.131 0.000 3.090 172 F HA -0.226 4.301 4.527 -0.000 0.000 0.282 172 F C 0.726 176.563 175.800 0.062 0.000 0.923 172 F CA 1.513 59.541 58.000 0.047 0.000 0.977 172 F CB -1.286 37.668 39.000 -0.076 0.000 0.954 172 F HN 0.639 nan 8.300 nan 0.000 0.695 173 R N -0.768 119.845 120.500 0.188 0.000 2.621 173 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 173 R C -2.779 173.594 176.300 0.120 0.000 0.998 173 R CA -2.074 54.112 56.100 0.143 0.000 0.895 173 R CB 1.413 31.795 30.300 0.136 0.000 1.195 173 R HN -0.311 nan 8.270 nan 0.000 0.450 174 P HA -0.078 nan 4.420 nan 0.000 0.260 174 P C -1.044 176.341 177.300 0.142 0.000 1.185 174 P CA -0.047 63.113 63.100 0.100 0.000 0.763 174 P CB 0.420 32.182 31.700 0.103 0.000 0.776 175 L N 6.445 127.737 121.223 0.115 0.000 2.277 175 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 175 L C -0.841 176.168 176.870 0.231 0.000 1.028 175 L CA -1.014 53.871 54.840 0.074 0.000 0.835 175 L CB -0.001 41.977 42.059 -0.134 0.000 1.215 175 L HN 0.241 nan 8.230 nan 0.000 0.425 176 Y N 4.638 125.017 120.300 0.131 0.000 2.511 176 Y HA 0.211 4.761 4.550 0.000 0.000 0.332 176 Y C 0.230 176.250 175.900 0.201 0.000 1.177 176 Y CA 0.226 58.447 58.100 0.203 0.000 1.422 176 Y CB 0.560 39.122 38.460 0.169 0.000 1.271 176 Y HN 0.770 nan 8.280 nan 0.000 0.550 177 N N 7.367 125.764 118.700 -0.505 0.000 2.476 177 N HA 0.342 5.082 4.740 -0.000 0.000 0.257 177 N C -2.563 172.637 175.510 -0.517 0.000 0.970 177 N CA -2.566 50.225 53.050 -0.432 0.000 0.938 177 N CB 1.529 39.650 38.487 -0.610 0.000 1.144 177 N HN 0.327 nan 8.380 nan 0.000 0.500 178 P HA 0.256 nan 4.420 nan 0.000 0.266 178 P C 0.571 177.826 177.300 -0.075 0.000 1.381 178 P CA 0.132 63.210 63.100 -0.038 0.000 0.940 178 P CB 0.059 31.810 31.700 0.085 0.000 1.435 179 G N 0.913 109.633 108.800 -0.133 0.000 2.512 179 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.240 179 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.240 179 G C -0.773 174.082 174.900 -0.076 0.000 1.246 179 G CA -0.469 44.564 45.100 -0.111 0.000 0.919 179 G HN 0.253 nan 8.290 nan 0.000 0.577 180 L N 1.181 122.372 121.223 -0.054 0.000 2.371 180 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 180 L C 1.356 178.195 176.870 -0.052 0.000 1.124 180 L CA -0.171 54.642 54.840 -0.045 0.000 0.816 180 L CB 0.932 42.972 42.059 -0.031 0.000 1.129 180 L HN 1.094 nan 8.230 nan 0.000 0.448 181 A N 0.000 122.782 122.820 -0.063 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 181 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486