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 2vyr_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.463 176.600 -0.228 0.000 1.382 1 E CA 0.000 56.314 56.400 -0.143 0.000 0.976 1 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 2 V N 3.155 122.773 119.914 -0.493 0.000 2.617 2 V HA 0.022 4.142 4.120 0.000 0.000 0.304 2 V C 0.113 175.994 176.094 -0.354 0.000 1.040 2 V CA 0.873 62.854 62.300 -0.532 0.000 1.149 2 V CB 1.048 32.104 31.823 -1.278 0.000 0.914 2 V HN 0.174 nan 8.190 nan 0.000 0.487 3 Q N 5.104 124.822 119.800 -0.136 0.000 2.304 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.270 3 Q C -1.234 174.744 176.000 -0.037 0.000 1.035 3 Q CA -0.434 55.311 55.803 -0.096 0.000 0.781 3 Q CB 2.697 31.391 28.738 -0.074 0.000 1.261 3 Q HN 0.631 nan 8.270 nan 0.000 0.444 4 L N 3.070 124.265 121.223 -0.045 0.000 2.409 4 L HA 0.629 4.969 4.340 0.000 0.000 0.272 4 L C -0.796 176.065 176.870 -0.016 0.000 0.980 4 L CA -0.654 54.173 54.840 -0.022 0.000 0.826 4 L CB 2.269 44.318 42.059 -0.016 0.000 1.268 4 L HN 0.376 nan 8.230 nan 0.000 0.407 5 L N 2.798 124.010 121.223 -0.019 0.000 2.404 5 L HA 0.516 4.856 4.340 0.000 0.000 0.272 5 L C -0.827 176.058 176.870 0.025 0.000 0.980 5 L CA -0.376 54.466 54.840 0.005 0.000 0.836 5 L CB 2.016 44.069 42.059 -0.010 0.000 1.238 5 L HN 0.546 nan 8.230 nan 0.000 0.408 6 E N 2.557 122.797 120.200 0.068 0.000 2.319 6 E HA 0.638 4.988 4.350 0.000 0.000 0.268 6 E C -0.623 176.035 176.600 0.097 0.000 1.050 6 E CA -0.214 56.265 56.400 0.133 0.000 0.878 6 E CB 1.651 31.473 29.700 0.204 0.000 1.066 6 E HN 0.600 nan 8.360 nan 0.000 0.406 7 S N -0.401 115.366 115.700 0.112 0.000 2.625 7 S HA 0.721 5.191 4.470 0.000 0.000 0.271 7 S C 0.500 175.125 174.600 0.041 0.000 1.161 7 S CA -0.408 57.828 58.200 0.060 0.000 0.820 7 S CB 1.573 64.799 63.200 0.043 0.000 1.137 7 S HN 1.005 nan 8.310 nan 0.000 0.470 8 G N -0.403 108.400 108.800 0.005 0.000 2.179 8 G HA2 0.070 4.030 3.960 0.000 0.000 0.220 8 G HA3 0.070 4.030 3.960 0.000 0.000 0.220 8 G C 0.610 175.470 174.900 -0.068 0.000 0.990 8 G CA 0.026 45.109 45.100 -0.029 0.000 0.646 8 G HN 1.532 nan 8.290 nan 0.000 0.517 9 G N -0.301 108.468 108.800 -0.053 0.000 2.539 9 G HA2 0.758 4.718 3.960 0.000 0.000 0.258 9 G HA3 0.758 4.718 3.960 0.000 0.000 0.258 9 G C 0.517 175.390 174.900 -0.045 0.000 1.202 9 G CA 0.614 45.675 45.100 -0.065 0.000 0.851 9 G HN 1.536 nan 8.290 nan 0.000 0.556 10 G N -0.915 107.858 108.800 -0.046 0.000 2.428 10 G HA2 0.433 4.393 3.960 0.000 0.000 0.305 10 G HA3 0.433 4.393 3.960 0.000 0.000 0.305 10 G C -1.612 173.275 174.900 -0.022 0.000 1.260 10 G CA -0.866 44.217 45.100 -0.030 0.000 0.853 10 G HN 0.818 nan 8.290 nan 0.000 0.480 11 L N 0.594 121.807 121.223 -0.017 0.000 2.295 11 L HA 0.827 5.167 4.340 0.000 0.000 0.285 11 L C -0.789 176.070 176.870 -0.018 0.000 1.035 11 L CA -0.797 54.037 54.840 -0.010 0.000 0.806 11 L CB 1.371 43.427 42.059 -0.005 0.000 1.214 11 L HN 0.380 nan 8.230 nan 0.000 0.426 12 V N 3.927 123.832 119.914 -0.015 0.000 3.087 12 V HA 0.311 4.432 4.120 0.000 0.000 0.306 12 V C -0.774 175.315 176.094 -0.008 0.000 1.187 12 V CA -0.704 61.585 62.300 -0.019 0.000 0.999 12 V CB 2.603 34.404 31.823 -0.037 0.000 1.049 12 V HN 0.746 nan 8.190 nan 0.000 0.431 13 Q N 3.018 122.813 119.800 -0.008 0.000 2.260 13 Q HA 0.374 4.714 4.340 0.000 0.000 0.242 13 Q C -2.468 173.534 176.000 0.002 0.000 0.932 13 Q CA -1.706 54.096 55.803 -0.001 0.000 0.891 13 Q CB 0.967 29.703 28.738 -0.003 0.000 1.222 13 Q HN 0.420 nan 8.270 nan 0.000 0.453 14 P HA -0.078 nan 4.420 nan 0.000 0.264 14 P C 0.497 177.802 177.300 0.009 0.000 1.183 14 P CA 1.089 64.197 63.100 0.014 0.000 0.763 14 P CB 0.332 32.041 31.700 0.015 0.000 0.807 15 G N 1.484 110.291 108.800 0.013 0.000 2.199 15 G HA2 -0.179 3.782 3.960 0.000 0.000 0.254 15 G HA3 -0.179 3.782 3.960 0.000 0.000 0.254 15 G C 0.667 175.566 174.900 -0.002 0.000 0.982 15 G CA -0.033 45.072 45.100 0.007 0.000 0.632 15 G HN 0.890 nan 8.290 nan 0.000 0.529 16 G N -0.224 108.571 108.800 -0.007 0.000 2.553 16 G HA2 0.715 4.675 3.960 0.000 0.000 0.278 16 G HA3 0.715 4.675 3.960 0.000 0.000 0.278 16 G C 0.339 175.217 174.900 -0.037 0.000 1.349 16 G CA 1.004 46.091 45.100 -0.022 0.000 1.037 16 G HN 1.785 nan 8.290 nan 0.000 0.508 17 S N -1.864 113.800 115.700 -0.060 0.000 2.618 17 S HA 0.805 5.275 4.470 0.000 0.000 0.277 17 S C -1.079 173.445 174.600 -0.127 0.000 1.138 17 S CA -0.827 57.315 58.200 -0.097 0.000 0.844 17 S CB 1.936 65.084 63.200 -0.088 0.000 1.127 17 S HN 0.601 nan 8.310 nan 0.000 0.474 18 L N 0.477 121.585 121.223 -0.191 0.000 2.518 18 L HA 0.629 4.969 4.340 0.000 0.000 0.257 18 L C -0.889 175.828 176.870 -0.256 0.000 0.980 18 L CA -0.672 54.043 54.840 -0.208 0.000 0.837 18 L CB 2.632 44.546 42.059 -0.241 0.000 1.410 18 L HN 0.880 nan 8.230 nan 0.000 0.410 19 R N 2.500 122.878 120.500 -0.204 0.000 2.451 19 R HA 0.645 4.985 4.340 0.000 0.000 0.307 19 R C -1.660 174.544 176.300 -0.160 0.000 0.965 19 R CA -0.545 55.440 56.100 -0.191 0.000 0.865 19 R CB 1.254 31.482 30.300 -0.119 0.000 1.174 19 R HN 0.551 nan 8.270 nan 0.000 0.455 20 L N 2.760 123.837 121.223 -0.244 0.000 2.379 20 L HA 0.523 4.863 4.340 0.000 0.000 0.269 20 L C 0.107 177.025 176.870 0.079 0.000 1.084 20 L CA -0.653 54.078 54.840 -0.182 0.000 0.802 20 L CB 1.820 43.571 42.059 -0.514 0.000 1.175 20 L HN 0.755 nan 8.230 nan 0.000 0.448 21 S N 0.194 116.016 115.700 0.203 0.000 2.569 21 S HA 0.584 5.054 4.470 0.000 0.000 0.280 21 S C -1.043 173.709 174.600 0.252 0.000 1.111 21 S CA -0.863 57.489 58.200 0.253 0.000 0.887 21 S CB 1.929 65.247 63.200 0.195 0.000 1.095 21 S HN 0.737 nan 8.310 nan 0.000 0.476 22 c N 2.449 121.110 118.600 0.103 0.000 2.442 22 c HA 0.826 5.396 4.570 0.000 0.000 0.335 22 c C 0.275 174.278 174.090 -0.144 0.000 1.134 22 c CA -0.059 56.262 56.329 -0.013 0.000 1.344 22 c CB -0.414 41.986 42.510 -0.182 0.000 1.956 22 c HN 1.248 nan 8.230 nan 0.000 0.438 23 A N 4.742 127.488 122.820 -0.124 0.000 2.362 23 A HA 0.759 5.079 4.320 0.000 0.000 0.276 23 A C 0.300 177.771 177.584 -0.188 0.000 1.153 23 A CA 0.274 52.199 52.037 -0.187 0.000 0.813 23 A CB 0.365 19.291 19.000 -0.124 0.000 1.081 23 A HN 1.886 nan 8.150 nan 0.000 0.507 24 A N 2.516 125.144 122.820 -0.319 0.000 2.350 24 A HA 0.903 5.223 4.320 0.000 0.000 0.324 24 A C 0.113 177.536 177.584 -0.268 0.000 1.118 24 A CA 0.155 52.063 52.037 -0.215 0.000 0.783 24 A CB 1.116 20.007 19.000 -0.182 0.000 1.236 24 A HN 2.264 nan 8.150 nan 0.000 0.457 25 S N -0.203 115.424 115.700 -0.123 0.000 2.636 25 S HA 0.708 5.178 4.470 0.000 0.000 0.268 25 S C 0.431 175.029 174.600 -0.003 0.000 1.159 25 S CA 0.204 58.311 58.200 -0.155 0.000 0.815 25 S CB 0.740 63.865 63.200 -0.125 0.000 1.130 25 S HN 2.649 nan 8.310 nan 0.000 0.471 26 G N -0.011 108.771 108.800 -0.030 0.000 2.176 26 G HA2 -0.073 3.887 3.960 0.000 0.000 0.253 26 G HA3 -0.073 3.887 3.960 0.000 0.000 0.253 26 G C -0.111 174.876 174.900 0.145 0.000 0.979 26 G CA 0.711 45.827 45.100 0.026 0.000 0.641 26 G HN 2.010 nan 8.290 nan 0.000 0.530 27 F N -2.572 117.311 119.950 -0.111 0.000 2.831 27 F HA 0.721 5.249 4.527 0.001 0.000 0.318 27 F C -0.103 175.702 175.800 0.008 0.000 1.174 27 F CA -0.816 57.132 58.000 -0.086 0.000 0.918 27 F CB 0.609 39.486 39.000 -0.205 0.000 1.364 27 F HN -0.045 nan 8.300 nan 0.000 0.475 28 T N 2.922 117.489 114.554 0.022 0.000 2.987 28 T HA 0.100 4.450 4.350 0.000 0.000 0.288 28 T C 0.561 175.234 174.700 -0.045 0.000 0.981 28 T CA -0.043 62.050 62.100 -0.013 0.000 1.031 28 T CB -0.436 68.506 68.868 0.124 0.000 0.976 28 T HN 0.569 nan 8.240 nan 0.000 0.612 29 F N 3.595 123.211 119.950 -0.557 0.000 2.091 29 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 29 F C 2.237 178.013 175.800 -0.040 0.000 1.103 29 F CA 1.920 59.637 58.000 -0.472 0.000 1.228 29 F CB -0.017 38.706 39.000 -0.462 0.000 0.984 29 F HN 0.661 nan 8.300 nan 0.000 0.477 30 E N -0.516 119.683 120.200 -0.001 0.000 2.409 30 E HA -0.187 4.163 4.350 0.000 0.000 0.198 30 E C 1.532 178.108 176.600 -0.040 0.000 1.024 30 E CA 1.427 57.799 56.400 -0.046 0.000 0.861 30 E CB -0.572 29.159 29.700 0.051 0.000 0.788 30 E HN 0.613 nan 8.360 nan 0.000 0.521 31 E N -0.553 119.666 120.200 0.032 0.000 2.474 31 E HA 0.062 4.412 4.350 0.000 0.000 0.194 31 E C -0.709 175.808 176.600 -0.139 0.000 1.041 31 E CA -0.019 56.368 56.400 -0.023 0.000 0.874 31 E CB 0.318 30.019 29.700 0.001 0.000 0.914 31 E HN 0.261 nan 8.360 nan 0.000 0.498 32 Y N 0.234 120.504 120.300 -0.051 0.000 2.393 32 Y HA 0.460 5.011 4.550 0.000 0.000 0.341 32 Y C 0.302 176.134 175.900 -0.114 0.000 0.988 32 Y CA -1.175 56.907 58.100 -0.030 0.000 1.078 32 Y CB 1.353 39.873 38.460 0.100 0.000 1.203 32 Y HN -0.134 nan 8.280 nan 0.000 0.453 33 A N 4.399 127.249 122.820 0.050 0.000 2.492 33 A HA 0.470 4.790 4.320 0.000 0.000 0.236 33 A C -0.237 177.381 177.584 0.056 0.000 1.078 33 A CA 0.125 52.180 52.037 0.030 0.000 0.773 33 A CB 0.134 19.157 19.000 0.038 0.000 1.023 33 A HN 0.683 nan 8.150 nan 0.000 0.504 34 M N 0.314 119.932 119.600 0.031 0.000 2.593 34 M HA 0.578 5.058 4.480 0.000 0.000 0.290 34 M C -1.071 175.256 176.300 0.045 0.000 1.244 34 M CA -0.164 55.146 55.300 0.017 0.000 0.857 34 M CB 1.592 34.173 32.600 -0.031 0.000 1.738 34 M HN 0.578 nan 8.290 nan 0.000 0.461 35 L N -0.211 120.999 121.223 -0.022 0.000 2.371 35 L HA 0.606 4.946 4.340 0.000 0.000 0.262 35 L C -1.715 175.077 176.870 -0.130 0.000 1.006 35 L CA -0.629 54.258 54.840 0.079 0.000 0.818 35 L CB 2.455 44.663 42.059 0.249 0.000 1.354 35 L HN 0.664 nan 8.230 nan 0.000 0.415 36 W N 2.048 123.403 121.300 0.091 0.000 2.587 36 W HA 0.671 5.331 4.660 -0.000 0.000 0.324 36 W C -0.357 176.194 176.519 0.053 0.000 1.040 36 W CA -0.656 56.742 57.345 0.089 0.000 1.222 36 W CB 2.055 31.579 29.460 0.106 0.000 1.381 36 W HN 0.243 nan 8.180 nan 0.000 0.483 37 V N 1.310 121.453 119.914 0.381 0.000 3.074 37 V HA 0.836 4.956 4.120 0.000 0.000 0.314 37 V C -0.558 175.701 176.094 0.275 0.000 1.117 37 V CA -1.495 60.979 62.300 0.290 0.000 1.014 37 V CB 1.984 33.987 31.823 0.299 0.000 1.057 37 V HN 0.694 nan 8.190 nan 0.000 0.438 38 R N 1.395 121.961 120.500 0.111 0.000 2.836 38 R HA 0.749 5.089 4.340 0.000 0.000 0.269 38 R C -1.368 174.948 176.300 0.026 0.000 1.010 38 R CA -0.813 55.243 56.100 -0.073 0.000 0.930 38 R CB 2.226 32.129 30.300 -0.662 0.000 1.218 38 R HN 0.854 nan 8.270 nan 0.000 0.473 39 Q N 1.751 121.586 119.800 0.058 0.000 2.337 39 Q HA 0.488 4.828 4.340 0.000 0.000 0.260 39 Q C -1.493 174.522 176.000 0.026 0.000 0.982 39 Q CA -0.531 55.314 55.803 0.070 0.000 0.734 39 Q CB 2.169 30.997 28.738 0.149 0.000 1.272 39 Q HN 0.828 nan 8.270 nan 0.000 0.461 40 A N 4.642 127.461 122.820 -0.001 0.000 2.351 40 A HA 0.524 4.844 4.320 0.000 0.000 0.257 40 A C -2.229 175.369 177.584 0.023 0.000 1.087 40 A CA -1.317 50.724 52.037 0.007 0.000 0.798 40 A CB -0.126 18.879 19.000 0.007 0.000 1.033 40 A HN 0.639 nan 8.150 nan 0.000 0.488 41 P HA 0.030 nan 4.420 nan 0.000 0.235 41 P C 1.139 178.453 177.300 0.023 0.000 1.068 41 P CA 2.367 65.484 63.100 0.029 0.000 0.934 41 P CB -0.337 31.379 31.700 0.027 0.000 0.863 42 G N 3.746 112.560 108.800 0.024 0.000 4.951 42 G HA2 -0.417 3.543 3.960 0.000 0.000 0.295 42 G HA3 -0.417 3.543 3.960 0.000 0.000 0.295 42 G C 1.188 176.094 174.900 0.011 0.000 1.540 42 G CA 0.372 45.481 45.100 0.016 0.000 1.044 42 G HN 0.522 nan 8.290 nan 0.000 0.731 43 K N 1.796 122.201 120.400 0.009 0.000 2.780 43 K HA -0.164 4.156 4.320 0.000 0.000 0.191 43 K C 1.415 178.016 176.600 0.001 0.000 0.988 43 K CA 2.076 58.366 56.287 0.006 0.000 0.838 43 K CB -1.012 31.493 32.500 0.010 0.000 1.064 43 K HN 2.511 nan 8.250 nan 0.000 0.543 44 G N -0.907 107.890 108.800 -0.004 0.000 2.828 44 G HA2 -0.287 3.674 3.960 0.000 0.000 0.463 44 G HA3 -0.287 3.674 3.960 0.000 0.000 0.463 44 G C -0.536 174.355 174.900 -0.016 0.000 1.394 44 G CA -0.321 44.768 45.100 -0.019 0.000 0.862 44 G HN 0.158 nan 8.290 nan 0.000 0.540 45 L N 0.611 121.814 121.223 -0.034 0.000 2.397 45 L HA 0.554 4.894 4.340 0.000 0.000 0.271 45 L C 0.746 177.639 176.870 0.038 0.000 1.148 45 L CA -0.032 54.800 54.840 -0.013 0.000 0.825 45 L CB 1.281 43.312 42.059 -0.047 0.000 1.117 45 L HN 0.772 nan 8.230 nan 0.000 0.456 46 E N 2.961 123.210 120.200 0.081 0.000 2.260 46 E HA 0.107 4.457 4.350 0.000 0.000 0.266 46 E C -1.468 175.260 176.600 0.214 0.000 0.887 46 E CA -0.810 55.667 56.400 0.128 0.000 0.777 46 E CB 1.234 30.981 29.700 0.079 0.000 1.205 46 E HN 0.476 nan 8.360 nan 0.000 0.414 47 W N 5.758 127.120 121.300 0.104 0.000 2.251 47 W HA 0.155 4.815 4.660 0.000 0.000 0.327 47 W C -0.360 176.268 176.519 0.182 0.000 1.361 47 W CA 0.097 57.538 57.345 0.161 0.000 1.234 47 W CB 0.900 30.436 29.460 0.127 0.000 1.212 47 W HN 0.396 nan 8.180 nan 0.000 0.557 48 V N 3.729 123.298 119.914 -0.574 0.000 2.743 48 V HA 0.182 4.303 4.120 0.000 0.000 0.237 48 V C 0.417 175.932 176.094 -0.965 0.000 1.113 48 V CA 0.900 62.915 62.300 -0.476 0.000 1.141 48 V CB 0.158 32.006 31.823 0.042 0.000 0.873 48 V HN 0.573 nan 8.190 nan 0.000 0.486 49 S N -1.736 113.367 115.700 -0.996 0.000 2.565 49 S HA 0.726 5.197 4.470 0.000 0.000 0.269 49 S C -0.827 173.739 174.600 -0.056 0.000 1.153 49 S CA 0.129 57.977 58.200 -0.587 0.000 0.835 49 S CB 1.754 64.882 63.200 -0.119 0.000 1.122 49 S HN 0.669 nan 8.310 nan 0.000 0.462 50 G N 1.068 110.005 108.800 0.228 0.000 2.690 50 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 50 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 50 G C -1.967 173.125 174.900 0.321 0.000 1.403 50 G CA -0.499 44.831 45.100 0.383 0.000 0.864 50 G HN 0.895 nan 8.290 nan 0.000 0.480 51 I N 0.608 121.328 120.570 0.252 0.000 2.752 51 I HA 0.352 4.522 4.170 0.000 0.000 0.295 51 I C -0.846 175.344 176.117 0.121 0.000 1.219 51 I CA -1.161 60.255 61.300 0.192 0.000 1.030 51 I CB 2.303 40.385 38.000 0.136 0.000 1.259 51 I HN 0.724 nan 8.210 nan 0.000 0.423 52 N N 5.841 124.582 118.700 0.069 0.000 2.354 52 N HA 0.166 4.906 4.740 0.000 0.000 0.246 52 N C 0.787 176.237 175.510 -0.101 0.000 1.285 52 N CA 0.317 53.349 53.050 -0.030 0.000 0.925 52 N CB 0.817 39.229 38.487 -0.126 0.000 1.174 52 N HN 0.712 nan 8.380 nan 0.000 0.478 53 A N 1.049 123.807 122.820 -0.104 0.000 1.917 53 A HA -0.200 4.121 4.320 0.000 0.000 0.219 53 A C 2.070 179.587 177.584 -0.112 0.000 1.182 53 A CA 1.465 53.430 52.037 -0.120 0.000 0.633 53 A CB -0.540 18.405 19.000 -0.092 0.000 0.819 53 A HN 0.768 nan 8.150 nan 0.000 0.448 54 R N -1.757 118.677 120.500 -0.110 0.000 2.310 54 R HA 0.235 4.575 4.340 0.000 0.000 0.202 54 R C 1.103 177.422 176.300 0.032 0.000 0.933 54 R CA 0.515 56.615 56.100 0.000 0.000 1.054 54 R CB 0.003 30.392 30.300 0.150 0.000 0.985 54 R HN 0.738 nan 8.270 nan 0.000 0.489 55 G N 1.202 109.957 108.800 -0.075 0.000 2.137 55 G HA2 -0.303 3.657 3.960 0.000 0.000 0.237 55 G HA3 -0.303 3.657 3.960 0.000 0.000 0.237 55 G C 0.233 175.186 174.900 0.089 0.000 1.002 55 G CA 0.515 45.631 45.100 0.026 0.000 0.702 55 G HN 0.591 nan 8.290 nan 0.000 0.515 56 Y N -1.685 118.661 120.300 0.076 0.000 2.500 56 Y HA 0.624 5.174 4.550 0.000 0.000 0.246 56 Y C 0.589 176.518 175.900 0.048 0.000 1.146 56 Y CA -0.241 57.897 58.100 0.063 0.000 1.230 56 Y CB 0.164 38.655 38.460 0.051 0.000 1.214 56 Y HN 0.126 nan 8.280 nan 0.000 0.526 57 T N 2.333 116.820 114.554 -0.112 0.000 2.812 57 T HA 0.534 4.884 4.350 0.000 0.000 0.282 57 T C -0.339 174.297 174.700 -0.106 0.000 0.990 57 T CA -0.412 61.644 62.100 -0.074 0.000 0.960 57 T CB 1.694 70.506 68.868 -0.093 0.000 0.948 57 T HN 0.368 nan 8.240 nan 0.000 0.438 58 T N 0.668 115.102 114.554 -0.199 0.000 2.908 58 T HA 0.793 5.143 4.350 0.000 0.000 0.290 58 T C -1.433 173.001 174.700 -0.445 0.000 1.034 58 T CA -0.779 61.213 62.100 -0.180 0.000 1.010 58 T CB 1.209 70.064 68.868 -0.022 0.000 1.068 58 T HN 0.445 nan 8.240 nan 0.000 0.481 59 Y N -0.130 120.064 120.300 -0.177 0.000 2.492 59 Y HA 0.653 5.203 4.550 0.000 0.000 0.346 59 Y C -1.073 174.672 175.900 -0.258 0.000 0.997 59 Y CA -1.190 56.933 58.100 0.039 0.000 1.025 59 Y CB 2.040 40.703 38.460 0.338 0.000 1.263 59 Y HN 0.721 nan 8.280 nan 0.000 0.454 60 Y N 0.351 120.908 120.300 0.428 0.000 2.524 60 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 60 Y C -0.018 176.006 175.900 0.206 0.000 1.005 60 Y CA -1.628 56.550 58.100 0.130 0.000 1.025 60 Y CB 1.805 40.309 38.460 0.074 0.000 1.275 60 Y HN 0.732 nan 8.280 nan 0.000 0.460 61 A N 1.391 124.275 122.820 0.106 0.000 2.477 61 A HA 0.124 4.444 4.320 0.000 0.000 0.246 61 A C 0.747 178.426 177.584 0.158 0.000 1.078 61 A CA -0.274 51.907 52.037 0.240 0.000 0.770 61 A CB 0.106 19.166 19.000 0.100 0.000 1.011 61 A HN 0.898 nan 8.150 nan 0.000 0.494 62 D N 1.534 122.032 120.400 0.164 0.000 2.203 62 D HA -0.179 4.461 4.640 0.000 0.000 0.199 62 D C 2.213 178.518 176.300 0.010 0.000 0.997 62 D CA 2.112 56.165 54.000 0.088 0.000 0.863 62 D CB -0.184 40.667 40.800 0.084 0.000 0.928 62 D HN 0.700 nan 8.370 nan 0.000 0.458 63 S N -0.272 115.421 115.700 -0.012 0.000 2.481 63 S HA -0.080 4.391 4.470 0.000 0.000 0.231 63 S C 1.840 176.313 174.600 -0.211 0.000 0.996 63 S CA 0.942 59.095 58.200 -0.078 0.000 0.942 63 S CB -0.117 63.051 63.200 -0.053 0.000 0.768 63 S HN 0.257 nan 8.310 nan 0.000 0.520 64 V N -2.766 116.981 119.914 -0.279 0.000 3.432 64 V HA 0.440 4.560 4.120 0.000 0.000 0.298 64 V C 0.336 176.211 176.094 -0.366 0.000 1.464 64 V CA -0.676 61.274 62.300 -0.582 0.000 1.046 64 V CB -0.653 30.524 31.823 -1.077 0.000 0.887 64 V HN 0.261 nan 8.190 nan 0.000 0.441 65 K N 1.660 121.946 120.400 -0.190 0.000 2.472 65 K HA 0.398 4.718 4.320 0.000 0.000 0.280 65 K C 1.296 177.781 176.600 -0.192 0.000 1.028 65 K CA 1.274 57.448 56.287 -0.188 0.000 1.045 65 K CB 0.103 32.577 32.500 -0.044 0.000 0.902 65 K HN 0.862 nan 8.250 nan 0.000 0.478 66 G N 3.818 112.470 108.800 -0.247 0.000 2.175 66 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 66 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 66 G C 0.690 175.527 174.900 -0.104 0.000 0.982 66 G CA 0.376 45.385 45.100 -0.151 0.000 0.641 66 G HN 0.727 nan 8.290 nan 0.000 0.527 67 R N -1.663 118.778 120.500 -0.097 0.000 2.470 67 R HA 0.365 4.705 4.340 0.000 0.000 0.210 67 R C 0.024 176.505 176.300 0.302 0.000 0.873 67 R CA 0.031 56.167 56.100 0.060 0.000 1.015 67 R CB 0.531 30.854 30.300 0.040 0.000 1.348 67 R HN 0.223 nan 8.270 nan 0.000 0.650 68 F N 1.185 121.029 119.950 -0.177 0.000 2.458 68 F HA 0.464 4.991 4.527 0.000 0.000 0.330 68 F C 0.182 175.905 175.800 -0.129 0.000 1.082 68 F CA -1.019 56.911 58.000 -0.117 0.000 0.995 68 F CB 2.000 40.985 39.000 -0.024 0.000 1.170 68 F HN -0.298 nan 8.300 nan 0.000 0.478 69 T N 4.068 118.726 114.554 0.173 0.000 2.937 69 T HA 0.466 4.816 4.350 0.000 0.000 0.297 69 T C -0.596 174.276 174.700 0.285 0.000 0.991 69 T CA -0.390 61.855 62.100 0.243 0.000 0.990 69 T CB 1.498 70.429 68.868 0.106 0.000 0.991 69 T HN 0.491 nan 8.240 nan 0.000 0.440 70 I N 3.500 124.324 120.570 0.423 0.000 2.428 70 I HA 0.717 4.887 4.170 0.000 0.000 0.296 70 I C -0.060 176.233 176.117 0.294 0.000 0.985 70 I CA 0.117 61.608 61.300 0.317 0.000 1.260 70 I CB 0.854 39.016 38.000 0.269 0.000 1.389 70 I HN 0.851 nan 8.210 nan 0.000 0.484 71 S N 6.695 122.600 115.700 0.342 0.000 2.636 71 S HA 0.707 5.177 4.470 0.000 0.000 0.268 71 S C -1.098 173.756 174.600 0.424 0.000 1.159 71 S CA -1.095 57.302 58.200 0.329 0.000 0.815 71 S CB 2.015 65.383 63.200 0.279 0.000 1.130 71 S HN 0.896 nan 8.310 nan 0.000 0.471 72 R N -0.139 120.588 120.500 0.379 0.000 2.764 72 R HA 0.737 5.077 4.340 0.000 0.000 0.270 72 R C -2.242 174.289 176.300 0.385 0.000 1.014 72 R CA -0.759 55.563 56.100 0.371 0.000 0.904 72 R CB 1.387 31.862 30.300 0.292 0.000 1.236 72 R HN 0.585 nan 8.270 nan 0.000 0.466 73 D N 0.643 121.262 120.400 0.364 0.000 2.420 73 D HA 0.228 4.868 4.640 0.000 0.000 0.255 73 D C -0.393 176.063 176.300 0.259 0.000 1.185 73 D CA -0.542 53.637 54.000 0.298 0.000 0.904 73 D CB 1.181 42.177 40.800 0.327 0.000 1.102 73 D HN 0.513 nan 8.370 nan 0.000 0.534 74 N N 0.822 119.686 118.700 0.273 0.000 2.381 74 N HA -0.140 4.600 4.740 0.000 0.000 0.182 74 N C 1.669 177.277 175.510 0.164 0.000 1.025 74 N CA 0.778 54.011 53.050 0.305 0.000 0.888 74 N CB 0.118 38.733 38.487 0.213 0.000 0.965 74 N HN 0.482 nan 8.380 nan 0.000 0.438 75 S N -0.470 115.297 115.700 0.112 0.000 2.522 75 S HA 0.097 4.567 4.470 0.000 0.000 0.227 75 S C 1.345 175.957 174.600 0.020 0.000 0.986 75 S CA 0.553 58.789 58.200 0.060 0.000 0.929 75 S CB 0.136 63.372 63.200 0.059 0.000 0.769 75 S HN 0.164 nan 8.310 nan 0.000 0.529 76 K N 0.228 120.632 120.400 0.006 0.000 2.402 76 K HA 0.278 4.598 4.320 0.000 0.000 0.204 76 K C -0.367 176.112 176.600 -0.202 0.000 1.056 76 K CA -0.119 56.136 56.287 -0.054 0.000 1.069 76 K CB 0.231 32.736 32.500 0.008 0.000 0.888 76 K HN 0.191 nan 8.250 nan 0.000 0.546 77 N N 2.024 120.539 118.700 -0.308 0.000 2.727 77 N HA -0.137 4.603 4.740 0.000 0.000 0.249 77 N C -1.399 173.477 175.510 -1.057 0.000 1.048 77 N CA 1.466 54.005 53.050 -0.851 0.000 0.714 77 N CB -1.091 37.035 38.487 -0.603 0.000 0.959 77 N HN 0.434 nan 8.380 nan 0.000 0.544 78 T N -2.636 111.479 114.554 -0.732 0.000 2.886 78 T HA 0.621 4.971 4.350 0.000 0.000 0.292 78 T C -0.261 174.177 174.700 -0.436 0.000 1.012 78 T CA -0.941 60.812 62.100 -0.579 0.000 0.982 78 T CB 2.401 70.981 68.868 -0.480 0.000 1.018 78 T HN 0.156 nan 8.240 nan 0.000 0.451 79 L N 3.066 124.087 121.223 -0.336 0.000 2.334 79 L HA 0.645 4.985 4.340 0.000 0.000 0.276 79 L C -1.512 175.281 176.870 -0.128 0.000 1.014 79 L CA -1.130 53.677 54.840 -0.054 0.000 0.815 79 L CB 1.436 43.539 42.059 0.073 0.000 1.268 79 L HN 0.832 nan 8.230 nan 0.000 0.428 80 Y N 3.822 124.381 120.300 0.432 0.000 2.524 80 Y HA 0.551 5.101 4.550 0.000 0.000 0.344 80 Y C -0.585 175.484 175.900 0.282 0.000 1.012 80 Y CA -0.914 57.386 58.100 0.334 0.000 1.068 80 Y CB 2.154 40.705 38.460 0.151 0.000 1.249 80 Y HN 0.382 nan 8.280 nan 0.000 0.468 81 L N 2.724 123.946 121.223 -0.002 0.000 2.406 81 L HA 0.471 4.811 4.340 0.000 0.000 0.270 81 L C -1.109 175.534 176.870 -0.379 0.000 0.982 81 L CA -0.638 53.949 54.840 -0.421 0.000 0.843 81 L CB 1.542 42.796 42.059 -1.342 0.000 1.225 81 L HN 0.663 nan 8.230 nan 0.000 0.412 82 Q N 4.982 124.643 119.800 -0.232 0.000 2.296 82 Q HA 0.589 4.929 4.340 0.000 0.000 0.257 82 Q C -1.389 174.375 176.000 -0.394 0.000 0.942 82 Q CA 0.268 55.922 55.803 -0.248 0.000 0.939 82 Q CB 1.121 29.788 28.738 -0.118 0.000 1.198 82 Q HN 0.667 nan 8.270 nan 0.000 0.429 83 M N 4.381 123.669 119.600 -0.519 0.000 2.078 83 M HA 0.467 4.948 4.480 0.000 0.000 0.320 83 M C -0.821 175.300 176.300 -0.299 0.000 0.969 83 M CA -0.642 54.207 55.300 -0.753 0.000 0.929 83 M CB 1.250 33.181 32.600 -1.114 0.000 1.504 83 M HN 0.540 nan 8.290 nan 0.000 0.419 84 N N 0.706 119.361 118.700 -0.075 0.000 2.525 84 N HA 0.374 5.114 4.740 0.000 0.000 0.288 84 N C -0.233 175.324 175.510 0.078 0.000 1.242 84 N CA -0.313 52.735 53.050 -0.003 0.000 0.905 84 N CB 1.490 39.975 38.487 -0.003 0.000 1.258 84 N HN 0.727 nan 8.380 nan 0.000 0.551 85 S N -0.686 115.036 115.700 0.037 0.000 3.243 85 S HA -0.218 4.252 4.470 0.000 0.000 0.333 85 S C 0.360 175.007 174.600 0.078 0.000 0.913 85 S CA 0.163 58.387 58.200 0.041 0.000 1.310 85 S CB -1.941 61.275 63.200 0.028 0.000 0.894 85 S HN 0.437 nan 8.310 nan 0.000 0.498 86 L N 0.748 122.015 121.223 0.074 0.000 2.483 86 L HA 0.339 4.679 4.340 0.000 0.000 0.276 86 L C 1.131 178.046 176.870 0.076 0.000 1.213 86 L CA 0.313 55.217 54.840 0.106 0.000 0.843 86 L CB 0.355 42.444 42.059 0.049 0.000 1.107 86 L HN 0.458 nan 8.230 nan 0.000 0.487 87 R N -0.100 120.455 120.500 0.091 0.000 2.807 87 R HA 0.282 4.622 4.340 0.000 0.000 0.276 87 R C 0.890 177.228 176.300 0.063 0.000 0.979 87 R CA -0.498 55.637 56.100 0.058 0.000 0.928 87 R CB 1.807 32.131 30.300 0.040 0.000 1.191 87 R HN 0.585 nan 8.270 nan 0.000 0.471 88 T N 1.112 115.693 114.554 0.045 0.000 2.685 88 T HA -0.208 4.143 4.350 0.000 0.000 0.268 88 T C 1.208 175.941 174.700 0.056 0.000 1.034 88 T CA 1.899 64.026 62.100 0.045 0.000 1.149 88 T CB -0.100 68.787 68.868 0.031 0.000 0.860 88 T HN 0.685 nan 8.240 nan 0.000 0.449 89 E N 1.352 121.583 120.200 0.052 0.000 2.512 89 E HA -0.074 4.277 4.350 0.000 0.000 0.195 89 E C 0.472 177.121 176.600 0.081 0.000 1.083 89 E CA 0.466 56.897 56.400 0.052 0.000 0.873 89 E CB -0.156 29.563 29.700 0.033 0.000 0.897 89 E HN 0.423 nan 8.360 nan 0.000 0.514 90 D N 1.453 121.929 120.400 0.127 0.000 2.340 90 D HA -0.000 4.640 4.640 0.000 0.000 0.220 90 D C -0.084 176.373 176.300 0.262 0.000 1.039 90 D CA 0.343 54.486 54.000 0.238 0.000 0.866 90 D CB 0.126 41.122 40.800 0.327 0.000 0.913 90 D HN 0.060 nan 8.370 nan 0.000 0.523 91 T N 1.482 116.130 114.554 0.156 0.000 2.867 91 T HA 0.413 4.763 4.350 0.000 0.000 0.297 91 T C 0.259 175.021 174.700 0.104 0.000 0.989 91 T CA 0.132 62.314 62.100 0.136 0.000 1.159 91 T CB 0.830 69.747 68.868 0.081 0.000 0.928 91 T HN 0.199 nan 8.240 nan 0.000 0.538 92 A N 2.915 125.805 122.820 0.117 0.000 2.481 92 A HA 0.490 4.810 4.320 0.000 0.000 0.295 92 A C -1.104 176.483 177.584 0.005 0.000 0.986 92 A CA -0.881 51.151 52.037 -0.008 0.000 0.617 92 A CB 0.490 19.378 19.000 -0.187 0.000 1.364 92 A HN 0.571 nan 8.150 nan 0.000 0.452 93 V N 1.475 121.355 119.914 -0.057 0.000 2.461 93 V HA 0.395 4.515 4.120 0.000 0.000 0.275 93 V C -0.786 175.140 176.094 -0.279 0.000 1.047 93 V CA 0.176 62.401 62.300 -0.125 0.000 0.955 93 V CB 0.369 32.085 31.823 -0.177 0.000 0.988 93 V HN 0.645 nan 8.190 nan 0.000 0.471 94 Y N 4.561 124.741 120.300 -0.199 0.000 2.320 94 Y HA 0.576 5.126 4.550 0.000 0.000 0.334 94 Y C -0.282 175.589 175.900 -0.047 0.000 1.055 94 Y CA -0.422 57.672 58.100 -0.010 0.000 1.143 94 Y CB 1.201 39.678 38.460 0.027 0.000 1.193 94 Y HN 0.528 nan 8.280 nan 0.000 0.477 95 Y N 1.227 121.769 120.300 0.404 0.000 2.409 95 Y HA 0.418 4.969 4.550 0.000 0.000 0.343 95 Y C -0.177 175.809 175.900 0.142 0.000 0.973 95 Y CA -1.182 57.072 58.100 0.258 0.000 1.064 95 Y CB 1.425 39.945 38.460 0.099 0.000 1.207 95 Y HN 0.597 nan 8.280 nan 0.000 0.452 96 c N 3.436 122.045 118.600 0.015 0.000 2.435 96 c HA 0.881 5.451 4.570 0.000 0.000 0.375 96 c C 0.064 174.038 174.090 -0.193 0.000 1.281 96 c CA -0.224 55.835 56.329 -0.451 0.000 1.963 96 c CB -1.566 40.651 42.510 -0.488 0.000 2.490 96 c HN 0.843 nan 8.230 nan 0.000 0.557 97 A N 5.980 128.637 122.820 -0.272 0.000 2.398 97 A HA 0.633 4.953 4.320 0.000 0.000 0.301 97 A C -0.893 176.604 177.584 -0.145 0.000 1.041 97 A CA -0.589 51.301 52.037 -0.246 0.000 0.711 97 A CB 0.839 19.442 19.000 -0.662 0.000 1.240 97 A HN 0.902 nan 8.150 nan 0.000 0.420 98 K N 3.556 123.895 120.400 -0.102 0.000 2.227 98 K HA 0.507 4.827 4.320 0.000 0.000 0.280 98 K C -2.622 173.982 176.600 0.008 0.000 1.041 98 K CA -1.964 54.253 56.287 -0.117 0.000 0.905 98 K CB 1.039 33.279 32.500 -0.432 0.000 1.068 98 K HN 0.417 nan 8.250 nan 0.000 0.470 99 P HA -0.057 nan 4.420 nan 0.000 0.274 99 P C 0.188 177.589 177.300 0.168 0.000 1.237 99 P CA -0.370 62.833 63.100 0.172 0.000 0.793 99 P CB 0.496 32.270 31.700 0.124 0.000 0.977 100 W N 1.490 122.728 121.300 -0.104 0.000 2.381 100 W HA -0.105 4.555 4.660 0.000 0.000 0.301 100 W C -0.438 175.870 176.519 -0.352 0.000 1.205 100 W CA 0.766 57.934 57.345 -0.294 0.000 1.285 100 W CB -0.064 29.103 29.460 -0.489 0.000 1.133 100 W HN 0.240 nan 8.180 nan 0.000 0.521 101 Y N 0.503 120.741 120.300 -0.104 0.000 2.341 101 Y HA 0.259 4.809 4.550 0.000 0.000 0.337 101 Y C -1.450 174.212 175.900 -0.397 0.000 1.014 101 Y CA -3.110 54.762 58.100 -0.380 0.000 1.111 101 Y CB 0.367 38.452 38.460 -0.625 0.000 1.194 101 Y HN -0.217 nan 8.280 nan 0.000 0.462 102 P HA -0.182 nan 4.420 nan 0.000 0.221 102 P C 0.865 178.066 177.300 -0.165 0.000 1.145 102 P CA 1.457 64.292 63.100 -0.441 0.000 0.795 102 P CB -0.089 31.189 31.700 -0.704 0.000 0.775 103 F N -3.148 116.774 119.950 -0.045 0.000 2.776 103 F HA 0.337 4.864 4.527 0.000 0.000 0.300 103 F C 0.737 176.525 175.800 -0.019 0.000 1.116 103 F CA -0.469 57.508 58.000 -0.039 0.000 1.375 103 F CB -1.217 37.753 39.000 -0.050 0.000 1.109 103 F HN -0.287 nan 8.300 nan 0.000 0.585 104 M N 1.700 121.077 119.600 -0.370 0.000 2.135 104 M HA 0.451 4.931 4.480 0.000 0.000 0.345 104 M C 0.613 176.853 176.300 -0.100 0.000 1.340 104 M CA -0.073 55.094 55.300 -0.222 0.000 1.162 104 M CB 1.246 33.678 32.600 -0.280 0.000 1.570 104 M HN 0.299 nan 8.290 nan 0.000 0.454 105 A N 1.895 124.620 122.820 -0.159 0.000 2.419 105 A HA 0.343 4.663 4.320 0.000 0.000 0.233 105 A C 0.785 178.245 177.584 -0.206 0.000 1.217 105 A CA -0.081 51.891 52.037 -0.109 0.000 0.944 105 A CB 0.490 19.471 19.000 -0.032 0.000 1.025 105 A HN 0.627 nan 8.150 nan 0.000 0.524 106 S N 0.627 116.030 115.700 -0.495 0.000 2.738 106 S HA 0.438 4.908 4.470 0.000 0.000 0.284 106 S C -0.347 173.570 174.600 -1.137 0.000 1.146 106 S CA -0.728 57.016 58.200 -0.760 0.000 0.997 106 S CB 0.575 63.373 63.200 -0.671 0.000 1.081 106 S HN 0.374 nan 8.310 nan 0.000 0.553 107 K N 1.196 120.558 120.400 -1.731 0.000 2.524 107 K HA 0.398 4.718 4.320 0.000 0.000 0.279 107 K C 1.065 177.276 176.600 -0.648 0.000 0.993 107 K CA 0.806 56.234 56.287 -1.432 0.000 1.030 107 K CB -0.709 31.285 32.500 -0.844 0.000 0.891 107 K HN 0.926 nan 8.250 nan 0.000 0.488 108 G N 1.258 109.795 108.800 -0.437 0.000 2.143 108 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 108 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 108 G C -0.223 174.535 174.900 -0.236 0.000 0.981 108 G CA 0.087 45.018 45.100 -0.281 0.000 0.665 108 G HN 0.539 nan 8.290 nan 0.000 0.528 109 S N 0.986 116.557 115.700 -0.214 0.000 2.533 109 S HA 0.338 4.809 4.470 0.000 0.000 0.282 109 S C 0.516 175.066 174.600 -0.084 0.000 1.304 109 S CA -0.116 58.029 58.200 -0.091 0.000 1.063 109 S CB 0.803 64.002 63.200 -0.001 0.000 0.881 109 S HN 0.508 nan 8.310 nan 0.000 0.493 110 E N 2.530 122.709 120.200 -0.036 0.000 2.415 110 E HA 0.066 4.416 4.350 0.000 0.000 0.260 110 E C -0.573 176.111 176.600 0.141 0.000 1.016 110 E CA 0.294 56.662 56.400 -0.053 0.000 0.924 110 E CB 0.236 29.939 29.700 0.005 0.000 0.961 110 E HN 0.506 nan 8.360 nan 0.000 0.459 111 F N 1.974 121.927 119.950 0.005 0.000 2.471 111 F HA -0.027 4.500 4.527 0.000 0.000 0.353 111 F C 1.417 177.253 175.800 0.060 0.000 1.113 111 F CA -0.512 57.531 58.000 0.071 0.000 1.262 111 F CB 0.760 39.825 39.000 0.109 0.000 1.146 111 F HN 0.575 nan 8.300 nan 0.000 0.578 112 D N 1.165 121.739 120.400 0.290 0.000 2.566 112 D HA 0.067 4.707 4.640 0.000 0.000 0.253 112 D C -0.790 175.389 176.300 -0.203 0.000 0.992 112 D CA 1.107 55.165 54.000 0.096 0.000 0.940 112 D CB 0.318 41.304 40.800 0.310 0.000 1.095 112 D HN 0.345 nan 8.370 nan 0.000 0.480 113 Y N -1.788 118.493 120.300 -0.032 0.000 2.615 113 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 113 Y C -1.010 174.845 175.900 -0.076 0.000 1.089 113 Y CA -1.270 56.677 58.100 -0.254 0.000 1.049 113 Y CB 1.559 39.807 38.460 -0.353 0.000 1.296 113 Y HN 0.029 nan 8.280 nan 0.000 0.470 114 W N -0.505 120.781 121.300 -0.024 0.000 3.074 114 W HA 0.835 5.495 4.660 0.000 0.000 0.332 114 W C -0.513 176.011 176.519 0.008 0.000 1.253 114 W CA -1.763 55.515 57.345 -0.112 0.000 1.180 114 W CB 0.451 29.762 29.460 -0.249 0.000 1.445 114 W HN 0.751 nan 8.180 nan 0.000 0.573 115 G N -0.052 108.906 108.800 0.263 0.000 2.588 115 G HA2 0.230 4.190 3.960 0.000 0.000 0.278 115 G HA3 0.230 4.190 3.960 0.000 0.000 0.278 115 G C 0.103 175.225 174.900 0.370 0.000 1.307 115 G CA -0.358 44.864 45.100 0.205 0.000 1.016 115 G HN 0.827 nan 8.290 nan 0.000 0.503 116 Q N -1.094 118.847 119.800 0.236 0.000 2.311 116 Q HA 0.302 4.642 4.340 0.000 0.000 0.203 116 Q C 1.056 177.191 176.000 0.224 0.000 0.954 116 Q CA 0.903 56.859 55.803 0.255 0.000 0.885 116 Q CB -0.155 28.661 28.738 0.131 0.000 0.963 116 Q HN 1.224 nan 8.270 nan 0.000 0.471 117 G N -0.399 108.449 108.800 0.079 0.000 2.629 117 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 117 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 117 G C -0.872 173.951 174.900 -0.128 0.000 1.232 117 G CA -0.282 44.634 45.100 -0.306 0.000 0.803 117 G HN 0.120 nan 8.290 nan 0.000 0.638 118 T N 0.016 114.506 114.554 -0.105 0.000 2.881 118 T HA 0.563 4.913 4.350 0.000 0.000 0.290 118 T C -0.363 174.344 174.700 0.011 0.000 1.000 118 T CA -0.376 61.717 62.100 -0.011 0.000 0.978 118 T CB 1.177 70.069 68.868 0.040 0.000 0.997 118 T HN 1.612 nan 8.240 nan 0.000 0.443 119 L N 6.468 127.698 121.223 0.012 0.000 2.331 119 L HA 0.673 5.013 4.340 0.000 0.000 0.278 119 L C -0.961 175.944 176.870 0.059 0.000 1.106 119 L CA 0.136 55.000 54.840 0.041 0.000 0.824 119 L CB 0.794 42.868 42.059 0.026 0.000 1.142 119 L HN 0.455 nan 8.230 nan 0.000 0.443 120 V N 4.510 124.500 119.914 0.127 0.000 2.407 120 V HA 0.454 4.574 4.120 0.000 0.000 0.291 120 V C -0.153 176.001 176.094 0.100 0.000 1.018 120 V CA -0.476 61.875 62.300 0.086 0.000 0.842 120 V CB 1.538 33.394 31.823 0.054 0.000 0.996 120 V HN 0.867 nan 8.190 nan 0.000 0.426 121 T N 4.490 119.073 114.554 0.049 0.000 2.772 121 T HA 0.494 4.844 4.350 0.000 0.000 0.288 121 T C -0.264 174.457 174.700 0.034 0.000 0.994 121 T CA -0.400 61.729 62.100 0.047 0.000 0.951 121 T CB 1.462 70.349 68.868 0.032 0.000 0.933 121 T HN 0.299 nan 8.240 nan 0.000 0.447 122 V N 4.142 124.084 119.914 0.047 0.000 2.328 122 V HA 0.761 4.881 4.120 0.000 0.000 0.278 122 V C 0.224 176.336 176.094 0.030 0.000 1.021 122 V CA -0.342 61.980 62.300 0.036 0.000 0.838 122 V CB 0.491 32.346 31.823 0.053 0.000 0.999 122 V HN 1.080 nan 8.190 nan 0.000 0.447 123 S N 3.225 118.937 115.700 0.019 0.000 2.655 123 S HA 0.562 5.032 4.470 0.000 0.000 0.266 123 S C -0.104 174.502 174.600 0.010 0.000 1.149 123 S CA -0.117 58.093 58.200 0.016 0.000 0.818 123 S CB 1.424 64.634 63.200 0.017 0.000 1.130 123 S HN 1.003 nan 8.310 nan 0.000 0.476 124 S N 0.000 115.705 115.700 0.009 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.203 58.200 0.006 0.000 1.107 124 S CB 0.000 63.203 63.200 0.006 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517