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 3k7u_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLV QAGGSLTLSc AASGRTFSNN AMGWFRQAPG KEREFVAAIS DATA SEQUENCE WTGGLLFYAD SVNGRFTISR DNAKRTVTLQ MNSLKPEDTA VYYcAARPQG DATA SEQUENCE DYVTAHYDYW GQGTQVTVS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 3 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 3 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 4 L N 2.250 123.476 121.223 0.006 0.000 2.410 4 L HA 0.558 4.898 4.340 0.000 0.000 0.270 4 L C -0.638 176.254 176.870 0.036 0.000 0.983 4 L CA -0.777 54.067 54.840 0.005 0.000 0.822 4 L CB 2.297 44.349 42.059 -0.011 0.000 1.285 4 L HN 0.439 nan 8.230 nan 0.000 0.409 5 Q N 2.253 122.074 119.800 0.034 0.000 2.320 5 Q HA 0.380 4.721 4.340 0.000 0.000 0.268 5 Q C -1.216 174.833 176.000 0.082 0.000 1.023 5 Q CA -0.509 55.329 55.803 0.059 0.000 0.744 5 Q CB 1.669 30.436 28.738 0.047 0.000 1.246 5 Q HN 0.458 nan 8.270 nan 0.000 0.462 6 E N 0.933 121.202 120.200 0.116 0.000 2.366 6 E HA 0.594 4.944 4.350 0.000 0.000 0.266 6 E C -0.477 176.215 176.600 0.153 0.000 1.051 6 E CA -0.058 56.457 56.400 0.193 0.000 0.884 6 E CB 1.055 30.917 29.700 0.271 0.000 1.006 6 E HN 0.670 nan 8.360 nan 0.000 0.417 7 S N -0.166 115.632 115.700 0.163 0.000 2.705 7 S HA 0.758 5.228 4.470 0.000 0.000 0.280 7 S C 0.725 175.354 174.600 0.048 0.000 1.174 7 S CA -0.471 57.781 58.200 0.086 0.000 0.823 7 S CB 1.506 64.740 63.200 0.057 0.000 1.162 7 S HN 0.951 nan 8.310 nan 0.000 0.487 8 G N -0.594 108.203 108.800 -0.004 0.000 2.194 8 G HA2 -0.014 3.946 3.960 0.000 0.000 0.236 8 G HA3 -0.014 3.946 3.960 0.000 0.000 0.236 8 G C 0.733 175.570 174.900 -0.104 0.000 0.987 8 G CA 0.241 45.304 45.100 -0.060 0.000 0.635 8 G HN 1.518 nan 8.290 nan 0.000 0.520 9 G N -0.304 108.446 108.800 -0.083 0.000 2.716 9 G HA2 0.694 4.654 3.960 0.000 0.000 0.251 9 G HA3 0.694 4.654 3.960 0.000 0.000 0.251 9 G C 0.628 175.477 174.900 -0.085 0.000 1.224 9 G CA 0.980 46.015 45.100 -0.109 0.000 0.891 9 G HN 1.792 nan 8.290 nan 0.000 0.561 10 G N -1.885 106.865 108.800 -0.084 0.000 2.324 10 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 10 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 10 G C -1.395 173.472 174.900 -0.054 0.000 1.297 10 G CA -1.030 44.034 45.100 -0.060 0.000 0.853 10 G HN 0.731 nan 8.290 nan 0.000 0.535 11 L N -0.007 121.193 121.223 -0.038 0.000 2.309 11 L HA 0.863 5.203 4.340 0.000 0.000 0.282 11 L C 0.059 176.907 176.870 -0.035 0.000 1.036 11 L CA -1.074 53.749 54.840 -0.028 0.000 0.806 11 L CB 1.490 43.539 42.059 -0.016 0.000 1.220 11 L HN 0.554 nan 8.230 nan 0.000 0.429 12 V N 2.449 122.343 119.914 -0.032 0.000 3.204 12 V HA 0.337 4.458 4.120 0.000 0.000 0.298 12 V C -1.274 174.806 176.094 -0.022 0.000 1.328 12 V CA -0.399 61.880 62.300 -0.036 0.000 1.035 12 V CB 2.692 34.480 31.823 -0.058 0.000 1.095 12 V HN 0.852 nan 8.190 nan 0.000 0.442 13 Q N 1.885 121.673 119.800 -0.020 0.000 2.214 13 Q HA 0.771 5.111 4.340 0.000 0.000 0.251 13 Q C 0.112 176.108 176.000 -0.007 0.000 0.936 13 Q CA -0.097 55.700 55.803 -0.010 0.000 0.894 13 Q CB 1.804 30.536 28.738 -0.010 0.000 1.252 13 Q HN 1.178 nan 8.270 nan 0.000 0.448 14 A N 1.085 123.906 122.820 0.001 0.000 2.587 14 A HA 0.306 4.626 4.320 0.000 0.000 0.235 14 A C 1.097 178.682 177.584 0.002 0.000 1.044 14 A CA 1.128 53.169 52.037 0.007 0.000 0.754 14 A CB -0.776 18.229 19.000 0.009 0.000 0.968 14 A HN 1.109 nan 8.150 nan 0.000 0.509 15 G N 1.411 110.215 108.800 0.006 0.000 2.217 15 G HA2 -0.005 3.955 3.960 0.000 0.000 0.246 15 G HA3 -0.005 3.955 3.960 0.000 0.000 0.246 15 G C 1.055 175.951 174.900 -0.007 0.000 0.990 15 G CA 0.569 45.669 45.100 0.001 0.000 0.627 15 G HN 2.027 nan 8.290 nan 0.000 0.522 16 G N -0.300 108.492 108.800 -0.014 0.000 2.621 16 G HA2 0.587 4.547 3.960 0.000 0.000 0.271 16 G HA3 0.587 4.547 3.960 0.000 0.000 0.271 16 G C 0.074 174.946 174.900 -0.046 0.000 1.236 16 G CA 0.827 45.908 45.100 -0.031 0.000 0.958 16 G HN 0.982 nan 8.290 nan 0.000 0.512 17 S N -1.541 114.116 115.700 -0.072 0.000 2.634 17 S HA 0.788 5.258 4.470 0.000 0.000 0.296 17 S C -0.711 173.800 174.600 -0.148 0.000 1.104 17 S CA -0.437 57.697 58.200 -0.110 0.000 0.920 17 S CB 1.718 64.862 63.200 -0.094 0.000 1.111 17 S HN 0.488 nan 8.310 nan 0.000 0.493 18 L N 0.760 121.852 121.223 -0.218 0.000 2.540 18 L HA 0.544 4.885 4.340 0.000 0.000 0.256 18 L C -1.126 175.574 176.870 -0.283 0.000 1.001 18 L CA -0.633 54.066 54.840 -0.236 0.000 0.843 18 L CB 2.779 44.669 42.059 -0.282 0.000 1.436 18 L HN 0.575 nan 8.230 nan 0.000 0.410 19 T N 2.460 116.872 114.554 -0.237 0.000 2.864 19 T HA 0.580 4.930 4.350 0.000 0.000 0.310 19 T C -0.576 173.978 174.700 -0.244 0.000 1.040 19 T CA -0.485 61.472 62.100 -0.239 0.000 0.977 19 T CB 0.790 69.569 68.868 -0.149 0.000 0.976 19 T HN 0.053 nan 8.240 nan 0.000 0.459 20 L N 2.296 123.294 121.223 -0.375 0.000 2.375 20 L HA 0.765 5.105 4.340 0.000 0.000 0.271 20 L C 0.615 177.398 176.870 -0.144 0.000 1.107 20 L CA -0.086 54.543 54.840 -0.352 0.000 0.806 20 L CB 1.389 43.017 42.059 -0.717 0.000 1.146 20 L HN 0.575 nan 8.230 nan 0.000 0.447 21 S N 0.490 116.275 115.700 0.140 0.000 2.540 21 S HA 0.634 5.104 4.470 0.000 0.000 0.275 21 S C -1.492 173.362 174.600 0.423 0.000 1.123 21 S CA -0.614 57.756 58.200 0.283 0.000 0.907 21 S CB 1.289 64.564 63.200 0.125 0.000 1.081 21 S HN 0.768 nan 8.310 nan 0.000 0.476 22 c N 4.590 123.422 118.600 0.386 0.000 2.346 22 c HA 0.877 5.447 4.570 0.000 0.000 0.326 22 c C 0.216 174.376 174.090 0.117 0.000 1.224 22 c CA -0.243 56.197 56.329 0.186 0.000 1.408 22 c CB -0.535 41.949 42.510 -0.043 0.000 2.089 22 c HN 1.013 nan 8.230 nan 0.000 0.456 23 A N 4.621 127.481 122.820 0.067 0.000 2.301 23 A HA 0.888 5.208 4.320 0.000 0.000 0.312 23 A C -0.042 177.542 177.584 0.001 0.000 1.182 23 A CA 0.025 52.073 52.037 0.017 0.000 0.826 23 A CB 0.837 19.838 19.000 0.003 0.000 1.134 23 A HN 1.852 nan 8.150 nan 0.000 0.501 24 A N 1.695 124.496 122.820 -0.032 0.000 2.386 24 A HA 0.740 5.061 4.320 0.000 0.000 0.311 24 A C 0.284 177.825 177.584 -0.072 0.000 1.068 24 A CA -0.021 52.009 52.037 -0.012 0.000 0.743 24 A CB 0.949 20.050 19.000 0.168 0.000 1.258 24 A HN 1.872 nan 8.150 nan 0.000 0.429 25 S N 1.083 116.741 115.700 -0.069 0.000 2.576 25 S HA 0.411 4.881 4.470 0.000 0.000 0.276 25 S C 1.348 175.913 174.600 -0.059 0.000 1.339 25 S CA 0.045 58.197 58.200 -0.080 0.000 1.039 25 S CB 1.091 64.232 63.200 -0.099 0.000 0.902 25 S HN 1.661 nan 8.310 nan 0.000 0.516 26 G N 1.882 110.652 108.800 -0.050 0.000 2.513 26 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 26 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 26 G C 1.390 176.279 174.900 -0.017 0.000 1.160 26 G CA 1.043 46.137 45.100 -0.011 0.000 0.767 26 G HN 0.853 nan 8.290 nan 0.000 0.571 27 R N 0.244 120.703 120.500 -0.069 0.000 2.113 27 R HA -0.184 4.157 4.340 0.000 0.000 0.244 27 R C 2.816 178.998 176.300 -0.198 0.000 1.142 27 R CA 2.491 58.525 56.100 -0.109 0.000 0.953 27 R CB -0.585 29.644 30.300 -0.119 0.000 0.860 27 R HN 0.536 nan 8.270 nan 0.000 0.438 28 T N -2.922 111.439 114.554 -0.321 0.000 3.014 28 T HA -0.050 4.301 4.350 0.000 0.000 0.263 28 T C 1.550 176.178 174.700 -0.121 0.000 1.078 28 T CA 0.617 62.425 62.100 -0.486 0.000 1.135 28 T CB -0.155 68.256 68.868 -0.762 0.000 0.895 28 T HN 0.302 nan 8.240 nan 0.000 0.480 29 F N 2.384 122.240 119.950 -0.158 0.000 2.437 29 F HA 0.432 4.959 4.527 0.001 0.000 0.288 29 F C 0.731 176.488 175.800 -0.073 0.000 1.085 29 F CA -0.340 57.632 58.000 -0.045 0.000 1.430 29 F CB 0.105 39.112 39.000 0.011 0.000 1.120 29 F HN -0.052 nan 8.300 nan 0.000 0.556 30 S N 2.763 118.499 115.700 0.060 0.000 2.537 30 S HA -0.001 4.469 4.470 0.000 0.000 0.286 30 S C 0.311 174.443 174.600 -0.780 0.000 1.299 30 S CA 0.225 58.265 58.200 -0.266 0.000 1.067 30 S CB -0.067 63.047 63.200 -0.144 0.000 0.864 30 S HN 0.529 nan 8.310 nan 0.000 0.494 31 N N 0.604 118.147 118.700 -1.929 0.000 2.732 31 N HA -0.189 4.551 4.740 0.000 0.000 0.250 31 N C -0.901 174.132 175.510 -0.795 0.000 1.097 31 N CA 0.890 52.864 53.050 -1.793 0.000 0.812 31 N CB -1.143 36.817 38.487 -0.879 0.000 1.148 31 N HN 0.519 nan 8.380 nan 0.000 0.572 32 N N 0.462 118.864 118.700 -0.498 0.000 2.361 32 N HA 0.541 5.282 4.740 0.000 0.000 0.302 32 N C 0.001 175.441 175.510 -0.117 0.000 1.074 32 N CA -0.184 52.728 53.050 -0.230 0.000 0.850 32 N CB 1.599 39.970 38.487 -0.195 0.000 1.228 32 N HN 0.280 nan 8.380 nan 0.000 0.491 33 A N 2.273 125.003 122.820 -0.149 0.000 2.445 33 A HA 0.423 4.743 4.320 0.000 0.000 0.242 33 A C 0.031 177.492 177.584 -0.205 0.000 1.075 33 A CA 0.156 52.043 52.037 -0.249 0.000 0.777 33 A CB 0.108 18.659 19.000 -0.748 0.000 1.013 33 A HN 0.546 nan 8.150 nan 0.000 0.493 34 M N 1.288 120.805 119.600 -0.138 0.000 2.535 34 M HA 0.577 5.058 4.480 0.000 0.000 0.314 34 M C 0.163 176.443 176.300 -0.032 0.000 1.153 34 M CA -0.271 54.980 55.300 -0.080 0.000 0.924 34 M CB 1.620 34.158 32.600 -0.104 0.000 1.710 34 M HN 0.865 nan 8.290 nan 0.000 0.451 35 G N 1.036 109.755 108.800 -0.135 0.000 2.612 35 G HA2 0.718 4.678 3.960 0.000 0.000 0.298 35 G HA3 0.718 4.678 3.960 0.000 0.000 0.298 35 G C -2.483 172.244 174.900 -0.288 0.000 1.336 35 G CA -0.475 44.553 45.100 -0.120 0.000 0.953 35 G HN 0.667 nan 8.290 nan 0.000 0.482 36 W N 0.501 121.731 121.300 -0.116 0.000 2.529 36 W HA 0.707 5.367 4.660 -0.000 0.000 0.321 36 W C -0.713 175.646 176.519 -0.267 0.000 1.047 36 W CA -0.614 56.714 57.345 -0.029 0.000 1.216 36 W CB 1.693 31.170 29.460 0.028 0.000 1.357 36 W HN 0.302 nan 8.180 nan 0.000 0.489 37 F N 2.133 122.279 119.950 0.327 0.000 2.618 37 F HA 0.707 5.234 4.527 0.001 0.000 0.332 37 F C 0.400 176.323 175.800 0.206 0.000 1.061 37 F CA -1.443 56.728 58.000 0.284 0.000 0.974 37 F CB 1.826 41.063 39.000 0.395 0.000 1.310 37 F HN 0.217 nan 8.300 nan 0.000 0.491 38 R N 0.816 121.434 120.500 0.196 0.000 2.774 38 R HA 0.611 4.951 4.340 0.000 0.000 0.272 38 R C -1.936 174.375 176.300 0.019 0.000 1.000 38 R CA -1.043 54.954 56.100 -0.172 0.000 0.906 38 R CB 2.217 31.991 30.300 -0.876 0.000 1.227 38 R HN 0.725 nan 8.270 nan 0.000 0.468 39 Q N 1.755 121.547 119.800 -0.014 0.000 2.303 39 Q HA 0.522 4.862 4.340 0.000 0.000 0.267 39 Q C -1.410 174.597 176.000 0.012 0.000 1.011 39 Q CA -0.547 55.292 55.803 0.060 0.000 0.740 39 Q CB 2.194 31.034 28.738 0.171 0.000 1.250 39 Q HN 0.816 nan 8.270 nan 0.000 0.458 40 A N 4.588 127.415 122.820 0.012 0.000 2.304 40 A HA 0.670 4.990 4.320 0.000 0.000 0.271 40 A C -2.379 175.222 177.584 0.028 0.000 1.091 40 A CA -1.368 50.681 52.037 0.019 0.000 0.812 40 A CB 0.031 19.045 19.000 0.023 0.000 1.056 40 A HN 0.580 nan 8.150 nan 0.000 0.489 41 P HA 0.251 nan 4.420 nan 0.000 0.265 41 P C 0.906 178.220 177.300 0.023 0.000 1.193 41 P CA 1.826 64.942 63.100 0.027 0.000 0.765 41 P CB 0.507 32.223 31.700 0.026 0.000 0.823 42 G N 1.383 110.195 108.800 0.020 0.000 2.162 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 42 G C 0.020 174.930 174.900 0.017 0.000 0.976 42 G CA 0.038 45.148 45.100 0.016 0.000 0.655 42 G HN 0.570 nan 8.290 nan 0.000 0.533 43 K N -0.050 120.363 120.400 0.020 0.000 2.443 43 K HA 0.473 4.793 4.320 0.000 0.000 0.251 43 K C -0.116 176.497 176.600 0.022 0.000 0.972 43 K CA -0.928 55.373 56.287 0.023 0.000 0.833 43 K CB 2.029 34.547 32.500 0.030 0.000 1.317 43 K HN 0.248 nan 8.250 nan 0.000 0.441 44 E N 1.751 121.964 120.200 0.021 0.000 2.392 44 E HA 0.024 4.370 4.350 -0.007 0.000 0.256 44 E C -0.032 176.591 176.600 0.037 0.000 1.145 44 E CA -0.237 56.169 56.400 0.011 0.000 0.929 44 E CB 0.757 30.460 29.700 0.005 0.000 0.998 44 E HN 0.371 nan 8.360 nan 0.000 0.442 45 R N 1.447 121.961 120.500 0.023 0.000 2.543 45 R HA 0.081 4.421 4.340 0.000 0.000 0.277 45 R C -0.277 176.136 176.300 0.188 0.000 1.074 45 R CA -0.102 56.055 56.100 0.094 0.000 1.076 45 R CB 0.425 30.753 30.300 0.048 0.000 0.993 45 R HN 0.539 nan 8.270 nan 0.000 0.459 46 E N 3.131 123.491 120.200 0.267 0.000 2.336 46 E HA 0.253 4.604 4.350 0.000 0.000 0.267 46 E C -1.321 175.516 176.600 0.394 0.000 0.906 46 E CA -1.061 55.531 56.400 0.320 0.000 0.781 46 E CB 1.068 30.877 29.700 0.182 0.000 1.261 46 E HN 0.513 nan 8.360 nan 0.000 0.436 47 F N 2.041 122.076 119.950 0.142 0.000 2.471 47 F HA 0.180 4.707 4.527 0.000 0.000 0.353 47 F C 0.061 175.797 175.800 -0.107 0.000 1.113 47 F CA 0.158 58.022 58.000 -0.226 0.000 1.262 47 F CB 1.205 40.132 39.000 -0.121 0.000 1.146 47 F HN 0.331 nan 8.300 nan 0.000 0.578 48 V N 3.618 122.929 119.914 -1.006 0.000 3.001 48 V HA 0.572 4.692 4.120 0.000 0.000 0.228 48 V C 0.252 175.782 176.094 -0.940 0.000 1.204 48 V CA 0.556 62.492 62.300 -0.606 0.000 1.247 48 V CB 0.094 31.872 31.823 -0.075 0.000 1.093 48 V HN 0.974 nan 8.190 nan 0.000 0.504 49 A N -0.889 121.263 122.820 -1.113 0.000 2.608 49 A HA 0.922 5.242 4.320 0.000 0.000 0.292 49 A C -1.262 176.219 177.584 -0.172 0.000 1.066 49 A CA 0.159 51.880 52.037 -0.528 0.000 0.676 49 A CB 1.467 20.438 19.000 -0.048 0.000 1.277 49 A HN 1.096 nan 8.150 nan 0.000 0.413 50 A N 0.228 123.157 122.820 0.181 0.000 2.606 50 A HA 0.865 5.186 4.320 0.000 0.000 0.293 50 A C -1.445 176.317 177.584 0.298 0.000 1.082 50 A CA -0.100 52.121 52.037 0.307 0.000 0.685 50 A CB 1.129 20.422 19.000 0.487 0.000 1.284 50 A HN 2.136 nan 8.150 nan 0.000 0.408 51 I N 1.223 121.927 120.570 0.224 0.000 2.610 51 I HA 0.464 4.635 4.170 0.000 0.000 0.289 51 I C 0.388 176.614 176.117 0.182 0.000 1.163 51 I CA -0.209 61.212 61.300 0.201 0.000 1.044 51 I CB 2.055 40.132 38.000 0.128 0.000 1.251 51 I HN 0.974 nan 8.210 nan 0.000 0.424 52 S N 6.577 122.454 115.700 0.295 0.000 2.598 52 S HA 0.002 4.472 4.470 0.000 0.000 0.256 52 S C 1.121 175.829 174.600 0.180 0.000 1.350 52 S CA -0.154 58.227 58.200 0.300 0.000 0.984 52 S CB 0.456 63.858 63.200 0.338 0.000 0.930 52 S HN 0.978 nan 8.310 nan 0.000 0.577 53 W N 1.421 122.720 121.300 -0.001 0.000 2.333 53 W HA -0.257 4.403 4.660 0.000 0.000 0.316 53 W C 2.186 178.698 176.519 -0.011 0.000 1.215 53 W CA 2.148 59.456 57.345 -0.062 0.000 1.278 53 W CB -1.043 28.392 29.460 -0.042 0.000 1.154 53 W HN 0.914 nan 8.180 nan 0.000 0.486 54 T N -1.928 112.495 114.554 -0.218 0.000 3.007 54 T HA 0.094 4.445 4.350 0.000 0.000 0.270 54 T C 1.716 176.289 174.700 -0.211 0.000 1.107 54 T CA 1.573 63.480 62.100 -0.322 0.000 1.118 54 T CB -0.716 68.091 68.868 -0.102 0.000 0.889 54 T HN 0.569 nan 8.240 nan 0.000 0.506 55 G N 0.237 108.975 108.800 -0.104 0.000 2.184 55 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 55 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 55 G C 1.017 175.924 174.900 0.011 0.000 0.975 55 G CA 0.129 45.210 45.100 -0.032 0.000 0.642 55 G HN 0.986 nan 8.290 nan 0.000 0.536 56 G N -0.743 108.065 108.800 0.014 0.000 2.551 56 G HA2 0.387 4.347 3.960 0.000 0.000 0.216 56 G HA3 0.387 4.347 3.960 0.000 0.000 0.216 56 G C 0.550 175.474 174.900 0.039 0.000 1.137 56 G CA 1.052 46.166 45.100 0.023 0.000 0.798 56 G HN 1.070 nan 8.290 nan 0.000 0.536 57 L N 1.197 122.465 121.223 0.075 0.000 2.325 57 L HA 0.647 4.987 4.340 0.000 0.000 0.281 57 L C -0.913 176.044 176.870 0.146 0.000 1.004 57 L CA -0.825 54.062 54.840 0.079 0.000 0.823 57 L CB 1.427 43.553 42.059 0.111 0.000 1.236 57 L HN -0.095 nan 8.230 nan 0.000 0.415 58 L N 4.859 126.100 121.223 0.031 0.000 2.354 58 L HA 0.590 4.930 4.340 0.000 0.000 0.269 58 L C -1.145 175.665 176.870 -0.099 0.000 1.005 58 L CA -0.580 54.271 54.840 0.019 0.000 0.819 58 L CB 1.995 44.003 42.059 -0.085 0.000 1.311 58 L HN 0.460 nan 8.230 nan 0.000 0.423 59 F N 0.703 120.623 119.950 -0.050 0.000 2.540 59 F HA 0.560 5.088 4.527 0.001 0.000 0.317 59 F C -0.807 174.965 175.800 -0.047 0.000 1.104 59 F CA -0.605 57.450 58.000 0.093 0.000 0.913 59 F CB 1.911 41.100 39.000 0.315 0.000 1.170 59 F HN 0.176 nan 8.300 nan 0.000 0.450 60 Y N 1.422 121.994 120.300 0.454 0.000 2.406 60 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 60 Y C 0.130 176.230 175.900 0.333 0.000 0.975 60 Y CA -1.538 56.725 58.100 0.272 0.000 1.056 60 Y CB 1.709 40.240 38.460 0.118 0.000 1.210 60 Y HN 0.704 nan 8.280 nan 0.000 0.448 61 A N 1.868 124.913 122.820 0.375 0.000 2.511 61 A HA 0.095 4.416 4.320 0.000 0.000 0.242 61 A C 1.087 178.770 177.584 0.165 0.000 1.069 61 A CA 0.102 52.323 52.037 0.307 0.000 0.763 61 A CB 0.094 19.183 19.000 0.149 0.000 1.001 61 A HN 0.879 nan 8.150 nan 0.000 0.498 62 D N 2.168 122.651 120.400 0.138 0.000 2.178 62 D HA -0.206 4.435 4.640 0.000 0.000 0.201 62 D C 1.659 177.955 176.300 -0.006 0.000 0.980 62 D CA 1.697 55.737 54.000 0.066 0.000 0.842 62 D CB -0.861 39.976 40.800 0.062 0.000 0.948 62 D HN 0.568 nan 8.370 nan 0.000 0.472 63 S N -0.699 114.990 115.700 -0.019 0.000 2.537 63 S HA -0.021 4.449 4.470 0.000 0.000 0.240 63 S C 1.709 176.182 174.600 -0.211 0.000 0.981 63 S CA 0.537 58.688 58.200 -0.082 0.000 0.948 63 S CB -0.020 63.147 63.200 -0.054 0.000 0.759 63 S HN 0.213 nan 8.310 nan 0.000 0.531 64 V N 0.707 120.459 119.914 -0.270 0.000 3.497 64 V HA 0.274 4.394 4.120 0.000 0.000 0.272 64 V C 0.400 176.248 176.094 -0.410 0.000 1.474 64 V CA -0.185 61.766 62.300 -0.581 0.000 1.025 64 V CB -0.120 31.330 31.823 -0.621 0.000 0.820 64 V HN 0.457 nan 8.190 nan 0.000 0.437 65 N N 1.609 120.175 118.700 -0.223 0.000 2.411 65 N HA 0.308 5.049 4.740 0.000 0.000 0.261 65 N C 1.185 176.552 175.510 -0.239 0.000 1.248 65 N CA 1.672 54.578 53.050 -0.240 0.000 0.885 65 N CB 0.775 39.211 38.487 -0.086 0.000 1.062 65 N HN 0.427 nan 8.380 nan 0.000 0.471 66 G N 3.230 111.849 108.800 -0.302 0.000 2.179 66 G HA2 -0.308 3.653 3.960 0.000 0.000 0.260 66 G HA3 -0.308 3.653 3.960 0.000 0.000 0.260 66 G C 0.982 175.806 174.900 -0.127 0.000 0.977 66 G CA 0.646 45.633 45.100 -0.188 0.000 0.641 66 G HN 0.666 nan 8.290 nan 0.000 0.533 67 R N -1.496 118.927 120.500 -0.128 0.000 2.342 67 R HA 0.429 4.769 4.340 0.000 0.000 0.204 67 R C 0.144 176.616 176.300 0.287 0.000 0.882 67 R CA 0.169 56.285 56.100 0.026 0.000 1.041 67 R CB 0.468 30.759 30.300 -0.015 0.000 1.188 67 R HN 0.245 nan 8.270 nan 0.000 0.598 68 F N 0.482 120.328 119.950 -0.173 0.000 2.522 68 F HA 0.504 5.031 4.527 0.000 0.000 0.324 68 F C 0.084 175.802 175.800 -0.136 0.000 1.077 68 F CA -1.431 56.496 58.000 -0.121 0.000 0.944 68 F CB 2.090 41.062 39.000 -0.046 0.000 1.175 68 F HN -0.299 nan 8.300 nan 0.000 0.468 69 T N 3.732 118.379 114.554 0.154 0.000 2.881 69 T HA 0.547 4.897 4.350 0.000 0.000 0.290 69 T C -0.732 174.110 174.700 0.237 0.000 1.000 69 T CA -0.422 61.807 62.100 0.214 0.000 0.978 69 T CB 1.937 70.863 68.868 0.097 0.000 0.997 69 T HN 0.507 nan 8.240 nan 0.000 0.443 70 I N 3.078 123.865 120.570 0.363 0.000 2.460 70 I HA 0.723 4.893 4.170 0.000 0.000 0.298 70 I C -0.220 176.001 176.117 0.172 0.000 0.989 70 I CA -0.088 61.337 61.300 0.209 0.000 1.173 70 I CB 1.080 39.190 38.000 0.183 0.000 1.338 70 I HN 0.836 nan 8.210 nan 0.000 0.456 71 S N 6.701 122.492 115.700 0.152 0.000 2.607 71 S HA 0.740 5.210 4.470 0.000 0.000 0.273 71 S C -1.038 173.652 174.600 0.149 0.000 1.148 71 S CA -1.034 57.241 58.200 0.124 0.000 0.833 71 S CB 2.094 65.347 63.200 0.090 0.000 1.130 71 S HN 0.874 nan 8.310 nan 0.000 0.470 72 R N 0.116 120.690 120.500 0.122 0.000 2.808 72 R HA 0.705 5.045 4.340 0.000 0.000 0.272 72 R C -2.112 174.272 176.300 0.139 0.000 0.995 72 R CA -0.743 55.460 56.100 0.171 0.000 0.917 72 R CB 1.596 31.991 30.300 0.158 0.000 1.217 72 R HN 0.577 nan 8.270 nan 0.000 0.471 73 D N 1.097 121.612 120.400 0.190 0.000 2.440 73 D HA 0.214 4.854 4.640 0.000 0.000 0.252 73 D C -0.397 175.990 176.300 0.146 0.000 1.180 73 D CA -0.514 53.550 54.000 0.106 0.000 0.894 73 D CB 1.246 42.077 40.800 0.052 0.000 1.111 73 D HN 0.513 nan 8.370 nan 0.000 0.544 74 N N 1.878 120.663 118.700 0.141 0.000 2.550 74 N HA -0.048 4.692 4.740 0.000 0.000 0.186 74 N C 1.372 176.930 175.510 0.081 0.000 1.110 74 N CA 0.433 53.622 53.050 0.232 0.000 0.912 74 N CB 0.250 38.759 38.487 0.037 0.000 0.968 74 N HN 0.470 nan 8.380 nan 0.000 0.448 75 A N 1.401 124.228 122.820 0.011 0.000 1.855 75 A HA -0.028 4.292 4.320 0.000 0.000 0.213 75 A C 1.865 179.403 177.584 -0.076 0.000 1.195 75 A CA 0.944 52.971 52.037 -0.018 0.000 0.610 75 A CB 0.001 18.995 19.000 -0.009 0.000 0.837 75 A HN 0.084 nan 8.150 nan 0.000 0.444 76 K N -0.519 119.822 120.400 -0.098 0.000 2.444 76 K HA 0.096 4.416 4.320 0.000 0.000 0.193 76 K C -0.295 176.146 176.600 -0.264 0.000 1.024 76 K CA 0.214 56.425 56.287 -0.126 0.000 1.077 76 K CB 0.128 32.586 32.500 -0.069 0.000 0.833 76 K HN 0.498 nan 8.250 nan 0.000 0.517 77 R N 1.558 121.751 120.500 -0.511 0.000 3.333 77 R HA -0.130 4.210 4.340 0.000 0.000 0.256 77 R C -0.332 175.553 176.300 -0.692 0.000 1.010 77 R CA 0.985 56.321 56.100 -1.273 0.000 0.680 77 R CB -2.589 27.145 30.300 -0.944 0.000 1.102 77 R HN 0.409 nan 8.270 nan 0.000 0.440 78 T N -3.242 111.196 114.554 -0.194 0.000 2.912 78 T HA 0.715 5.065 4.350 0.000 0.000 0.288 78 T C 0.209 175.104 174.700 0.326 0.000 1.030 78 T CA -0.925 61.233 62.100 0.097 0.000 1.020 78 T CB 2.679 71.590 68.868 0.071 0.000 1.056 78 T HN 0.012 nan 8.240 nan 0.000 0.480 79 V N 1.607 121.716 119.914 0.325 0.000 2.555 79 V HA 0.662 4.783 4.120 0.000 0.000 0.302 79 V C 0.006 176.362 176.094 0.437 0.000 1.038 79 V CA -0.789 61.727 62.300 0.360 0.000 0.887 79 V CB 1.722 33.734 31.823 0.315 0.000 0.991 79 V HN 1.151 nan 8.190 nan 0.000 0.434 80 T N 5.194 119.951 114.554 0.340 0.000 2.856 80 T HA 0.707 5.058 4.350 0.000 0.000 0.283 80 T C -0.933 173.789 174.700 0.036 0.000 1.008 80 T CA -0.364 61.845 62.100 0.182 0.000 0.997 80 T CB 1.813 70.729 68.868 0.081 0.000 0.992 80 T HN 0.476 nan 8.240 nan 0.000 0.454 81 L N 3.366 124.404 121.223 -0.309 0.000 2.377 81 L HA 0.525 4.865 4.340 0.000 0.000 0.270 81 L C -0.685 175.903 176.870 -0.471 0.000 0.991 81 L CA -0.586 53.934 54.840 -0.533 0.000 0.851 81 L CB 1.673 43.013 42.059 -1.199 0.000 1.218 81 L HN 0.528 nan 8.230 nan 0.000 0.420 82 Q N 5.008 124.632 119.800 -0.294 0.000 2.322 82 Q HA 0.497 4.838 4.340 0.000 0.000 0.256 82 Q C -1.259 174.501 176.000 -0.399 0.000 0.960 82 Q CA 0.359 55.996 55.803 -0.277 0.000 0.934 82 Q CB 0.957 29.614 28.738 -0.134 0.000 1.200 82 Q HN 0.674 nan 8.270 nan 0.000 0.435 83 M N 4.212 123.472 119.600 -0.567 0.000 2.088 83 M HA 0.397 4.877 4.480 0.000 0.000 0.346 83 M C -0.697 175.407 176.300 -0.326 0.000 1.111 83 M CA -0.123 54.689 55.300 -0.815 0.000 1.017 83 M CB 1.186 33.101 32.600 -1.142 0.000 1.568 83 M HN 0.634 nan 8.290 nan 0.000 0.445 84 N N 0.082 118.742 118.700 -0.066 0.000 2.362 84 N HA 0.432 5.172 4.740 0.000 0.000 0.299 84 N C -0.470 175.099 175.510 0.099 0.000 1.170 84 N CA -0.730 52.324 53.050 0.006 0.000 0.825 84 N CB 1.714 40.207 38.487 0.011 0.000 1.299 84 N HN 0.639 nan 8.380 nan 0.000 0.502 85 S N 0.142 115.870 115.700 0.047 0.000 3.682 85 S HA -0.159 4.311 4.470 0.000 0.000 0.354 85 S C -0.027 174.624 174.600 0.085 0.000 1.034 85 S CA 0.094 58.325 58.200 0.052 0.000 1.084 85 S CB -1.587 61.638 63.200 0.042 0.000 0.903 85 S HN 0.393 nan 8.310 nan 0.000 0.470 86 L N 0.727 121.998 121.223 0.080 0.000 2.485 86 L HA 0.153 4.493 4.340 0.000 0.000 0.275 86 L C 0.810 177.721 176.870 0.068 0.000 1.207 86 L CA 0.726 55.627 54.840 0.102 0.000 0.855 86 L CB 0.288 42.369 42.059 0.037 0.000 1.114 86 L HN 0.218 nan 8.230 nan 0.000 0.485 87 K N 3.544 123.993 120.400 0.082 0.000 2.281 87 K HA 0.354 4.675 4.320 0.000 0.000 0.242 87 K C -1.829 174.807 176.600 0.060 0.000 0.971 87 K CA -1.699 54.620 56.287 0.054 0.000 0.834 87 K CB 1.492 34.017 32.500 0.041 0.000 1.181 87 K HN 0.110 nan 8.250 nan 0.000 0.435 88 P HA -0.239 nan 4.420 nan 0.000 0.217 88 P C 0.166 177.500 177.300 0.056 0.000 1.158 88 P CA 1.536 64.662 63.100 0.043 0.000 0.887 88 P CB 0.225 31.943 31.700 0.030 0.000 0.792 89 E N -1.070 119.161 120.200 0.053 0.000 2.401 89 E HA -0.145 4.205 4.350 0.000 0.000 0.199 89 E C 1.186 177.838 176.600 0.087 0.000 1.023 89 E CA 0.828 57.261 56.400 0.055 0.000 0.859 89 E CB -0.696 29.026 29.700 0.036 0.000 0.780 89 E HN 0.358 nan 8.360 nan 0.000 0.523 90 D N -0.039 120.438 120.400 0.128 0.000 2.349 90 D HA -0.019 4.621 4.640 0.000 0.000 0.215 90 D C -0.067 176.394 176.300 0.268 0.000 1.016 90 D CA 0.389 54.527 54.000 0.231 0.000 0.870 90 D CB 0.001 40.975 40.800 0.290 0.000 0.917 90 D HN 0.023 nan 8.370 nan 0.000 0.524 91 T N 1.606 116.258 114.554 0.164 0.000 2.792 91 T HA 0.378 4.728 4.350 0.000 0.000 0.286 91 T C 0.238 175.028 174.700 0.149 0.000 0.970 91 T CA 0.144 62.332 62.100 0.146 0.000 1.187 91 T CB 0.546 69.464 68.868 0.083 0.000 0.915 91 T HN 0.146 nan 8.240 nan 0.000 0.529 92 A N 3.074 126.017 122.820 0.206 0.000 2.544 92 A HA 0.640 4.960 4.320 0.000 0.000 0.291 92 A C -0.706 176.950 177.584 0.120 0.000 1.055 92 A CA -0.789 51.298 52.037 0.083 0.000 0.651 92 A CB 0.886 19.796 19.000 -0.150 0.000 1.296 92 A HN 0.757 nan 8.150 nan 0.000 0.431 93 V N 0.878 120.781 119.914 -0.018 0.000 2.530 93 V HA 0.643 4.763 4.120 0.000 0.000 0.282 93 V C -1.225 174.719 176.094 -0.250 0.000 1.048 93 V CA -0.038 62.194 62.300 -0.114 0.000 0.997 93 V CB 0.460 32.124 31.823 -0.264 0.000 0.987 93 V HN 0.685 nan 8.190 nan 0.000 0.477 94 Y N 5.986 126.151 120.300 -0.225 0.000 2.352 94 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 94 Y C -0.745 175.166 175.900 0.018 0.000 0.992 94 Y CA -0.464 57.640 58.100 0.008 0.000 1.100 94 Y CB 1.866 40.403 38.460 0.129 0.000 1.192 94 Y HN 0.646 nan 8.280 nan 0.000 0.458 95 Y N 1.939 122.550 120.300 0.519 0.000 2.376 95 Y HA 0.433 4.983 4.550 0.000 0.000 0.340 95 Y C 0.001 176.017 175.900 0.194 0.000 0.965 95 Y CA -1.303 57.023 58.100 0.376 0.000 1.078 95 Y CB 1.394 40.109 38.460 0.425 0.000 1.193 95 Y HN 0.642 nan 8.280 nan 0.000 0.452 96 c N 2.998 121.546 118.600 -0.087 0.000 2.405 96 c HA 0.953 5.524 4.570 0.000 0.000 0.365 96 c C 0.033 173.897 174.090 -0.377 0.000 1.233 96 c CA -0.116 55.807 56.329 -0.676 0.000 2.230 96 c CB -0.735 41.214 42.510 -0.934 0.000 2.443 96 c HN 0.946 nan 8.230 nan 0.000 0.556 97 A N 3.253 125.712 122.820 -0.602 0.000 2.539 97 A HA 0.954 5.274 4.320 0.000 0.000 0.296 97 A C -0.923 176.418 177.584 -0.405 0.000 1.073 97 A CA -0.016 51.513 52.037 -0.847 0.000 0.700 97 A CB 1.403 19.228 19.000 -1.958 0.000 1.296 97 A HN 2.129 nan 8.150 nan 0.000 0.405 98 A N 0.742 123.493 122.820 -0.115 0.000 2.449 98 A HA 0.865 5.185 4.320 0.000 0.000 0.302 98 A C 0.045 177.741 177.584 0.185 0.000 1.048 98 A CA -0.240 51.852 52.037 0.091 0.000 0.708 98 A CB 0.830 19.850 19.000 0.034 0.000 1.274 98 A HN 2.077 nan 8.150 nan 0.000 0.410 99 R N 0.666 121.170 120.500 0.007 0.000 2.779 99 R HA -0.084 4.257 4.340 0.000 0.000 0.301 99 R C -2.785 173.264 176.300 -0.419 0.000 0.963 99 R CA 0.434 56.447 56.100 -0.145 0.000 0.683 99 R CB -1.128 29.180 30.300 0.014 0.000 1.794 99 R HN 0.554 nan 8.270 nan 0.000 0.458 100 P HA -0.015 nan 4.420 nan 0.000 0.271 100 P C -0.240 176.784 177.300 -0.460 0.000 1.216 100 P CA 0.123 62.541 63.100 -1.135 0.000 0.776 100 P CB 0.837 31.862 31.700 -1.125 0.000 0.881 101 Q N 1.068 120.683 119.800 -0.308 0.000 2.432 101 Q HA 0.167 4.507 4.340 0.000 0.000 0.205 101 Q C 1.247 177.172 176.000 -0.125 0.000 0.945 101 Q CA 0.878 56.585 55.803 -0.160 0.000 0.924 101 Q CB 0.188 28.868 28.738 -0.097 0.000 1.016 101 Q HN 0.707 nan 8.270 nan 0.000 0.503 102 G N -0.469 108.261 108.800 -0.117 0.000 3.159 102 G HA2 0.075 4.036 3.960 0.000 0.000 0.150 102 G HA3 0.075 4.036 3.960 0.000 0.000 0.150 102 G C -1.322 173.554 174.900 -0.039 0.000 1.193 102 G CA -0.636 44.422 45.100 -0.070 0.000 1.177 102 G HN -0.074 nan 8.290 nan 0.000 0.635 103 D N 0.192 120.574 120.400 -0.029 0.000 2.382 103 D HA 0.208 4.849 4.640 0.000 0.000 0.245 103 D C 0.857 177.144 176.300 -0.022 0.000 1.120 103 D CA -0.035 53.921 54.000 -0.073 0.000 0.890 103 D CB 1.023 41.769 40.800 -0.091 0.000 1.201 103 D HN 0.411 nan 8.370 nan 0.000 0.433 104 Y N 0.521 120.572 120.300 -0.415 0.000 2.315 104 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 104 Y C 2.173 177.955 175.900 -0.196 0.000 1.154 104 Y CA 0.245 58.139 58.100 -0.343 0.000 1.229 104 Y CB 0.152 38.211 38.460 -0.668 0.000 0.980 104 Y HN 0.267 nan 8.280 nan 0.000 0.540 105 V N -2.124 117.552 119.914 -0.397 0.000 3.461 105 V HA 0.010 4.131 4.120 0.000 0.000 0.267 105 V C 0.858 176.940 176.094 -0.020 0.000 1.186 105 V CA 0.634 62.464 62.300 -0.783 0.000 1.154 105 V CB -0.898 30.427 31.823 -0.831 0.000 0.802 105 V HN 0.254 nan 8.190 nan 0.000 0.474 106 T N -1.472 113.228 114.554 0.243 0.000 2.902 106 T HA 0.741 5.092 4.350 0.000 0.000 0.283 106 T C 0.373 175.346 174.700 0.455 0.000 1.009 106 T CA 0.025 62.331 62.100 0.343 0.000 1.051 106 T CB 1.751 70.805 68.868 0.311 0.000 0.999 106 T HN 0.685 nan 8.240 nan 0.000 0.474 107 A N 2.565 125.473 122.820 0.147 0.000 2.958 107 A HA 0.234 4.555 4.320 0.000 0.000 0.247 107 A C 0.166 177.695 177.584 -0.092 0.000 1.679 107 A CA -0.414 51.536 52.037 -0.145 0.000 1.345 107 A CB -1.036 17.781 19.000 -0.306 0.000 1.013 107 A HN 0.858 nan 8.150 nan 0.000 0.641 108 H N -0.035 119.247 119.070 0.353 0.000 2.854 108 H HA 0.333 4.889 4.556 0.000 0.000 0.275 108 H C -1.639 173.805 175.328 0.192 0.000 1.198 108 H CA -0.080 56.106 56.048 0.231 0.000 1.489 108 H CB 0.261 30.072 29.762 0.082 0.000 1.519 108 H HN 0.551 nan 8.280 nan 0.000 0.503 109 Y N 0.629 120.980 120.300 0.085 0.000 2.477 109 Y HA 0.069 4.619 4.550 0.000 0.000 0.347 109 Y C 1.007 176.797 175.900 -0.183 0.000 0.981 109 Y CA -0.875 57.103 58.100 -0.203 0.000 1.033 109 Y CB 1.882 39.926 38.460 -0.694 0.000 1.245 109 Y HN 0.336 nan 8.280 nan 0.000 0.455 110 D N 1.061 121.358 120.400 -0.171 0.000 2.117 110 D HA -0.142 4.498 4.640 0.000 0.000 0.197 110 D C -0.626 175.347 176.300 -0.546 0.000 0.987 110 D CA 1.931 55.686 54.000 -0.408 0.000 0.829 110 D CB 0.064 40.456 40.800 -0.680 0.000 0.961 110 D HN 0.328 nan 8.370 nan 0.000 0.460 111 Y N -1.791 118.445 120.300 -0.106 0.000 2.409 111 Y HA 0.447 4.997 4.550 0.000 0.000 0.343 111 Y C -0.622 175.061 175.900 -0.363 0.000 0.973 111 Y CA -1.134 56.903 58.100 -0.104 0.000 1.064 111 Y CB 1.296 39.710 38.460 -0.076 0.000 1.207 111 Y HN -0.234 nan 8.280 nan 0.000 0.452 112 W N 0.596 121.955 121.300 0.099 0.000 2.936 112 W HA 0.678 5.338 4.660 0.001 0.000 0.338 112 W C 0.314 176.852 176.519 0.032 0.000 1.121 112 W CA -1.039 56.301 57.345 -0.008 0.000 1.209 112 W CB 1.869 31.260 29.460 -0.116 0.000 1.420 112 W HN 0.748 nan 8.180 nan 0.000 0.516 113 G N 0.736 109.707 108.800 0.286 0.000 2.588 113 G HA2 0.269 4.229 3.960 0.000 0.000 0.278 113 G HA3 0.269 4.229 3.960 0.000 0.000 0.278 113 G C 0.094 175.187 174.900 0.321 0.000 1.307 113 G CA -0.199 45.042 45.100 0.235 0.000 1.016 113 G HN 0.472 nan 8.290 nan 0.000 0.503 114 Q N -0.840 119.117 119.800 0.262 0.000 2.402 114 Q HA 0.382 4.723 4.340 0.000 0.000 0.206 114 Q C 1.036 177.234 176.000 0.330 0.000 0.919 114 Q CA 0.715 56.671 55.803 0.256 0.000 0.923 114 Q CB 0.497 29.329 28.738 0.156 0.000 1.048 114 Q HN 1.244 nan 8.270 nan 0.000 0.515 115 G N -0.707 108.263 108.800 0.284 0.000 2.587 115 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 115 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 115 G C -0.890 174.034 174.900 0.039 0.000 1.236 115 G CA -0.444 44.676 45.100 0.034 0.000 0.820 115 G HN 0.059 nan 8.290 nan 0.000 0.645 116 T N -0.283 114.275 114.554 0.008 0.000 2.993 116 T HA 0.579 4.929 4.350 0.000 0.000 0.312 116 T C -0.375 174.350 174.700 0.042 0.000 1.115 116 T CA -0.231 61.900 62.100 0.052 0.000 1.027 116 T CB 1.786 70.715 68.868 0.101 0.000 1.116 116 T HN 1.003 nan 8.240 nan 0.000 0.464 117 Q N 2.584 122.399 119.800 0.025 0.000 2.261 117 Q HA 0.636 4.976 4.340 0.000 0.000 0.252 117 Q C -1.383 174.627 176.000 0.017 0.000 0.915 117 Q CA -0.235 55.590 55.803 0.037 0.000 0.915 117 Q CB 1.061 29.813 28.738 0.023 0.000 1.204 117 Q HN 0.480 nan 8.270 nan 0.000 0.421 118 V N 3.742 123.690 119.914 0.056 0.000 2.483 118 V HA 0.569 4.689 4.120 0.000 0.000 0.297 118 V C -0.558 175.562 176.094 0.043 0.000 1.027 118 V CA -0.475 61.811 62.300 -0.024 0.000 0.855 118 V CB 1.749 33.451 31.823 -0.203 0.000 0.995 118 V HN 0.917 nan 8.190 nan 0.000 0.424 119 T N 3.690 118.249 114.554 0.010 0.000 2.861 119 T HA 0.741 5.092 4.350 0.000 0.000 0.287 119 T C -1.239 173.467 174.700 0.011 0.000 1.003 119 T CA -0.492 61.625 62.100 0.028 0.000 0.977 119 T CB 1.736 70.621 68.868 0.028 0.000 0.996 119 T HN 0.322 nan 8.240 nan 0.000 0.448 120 V N 5.176 125.105 119.914 0.025 0.000 2.376 120 V HA 0.480 4.600 4.120 0.000 0.000 0.287 120 V C 0.624 176.729 176.094 0.018 0.000 1.015 120 V CA -0.771 61.539 62.300 0.016 0.000 0.834 120 V CB 1.250 33.092 31.823 0.031 0.000 1.001 120 V HN 1.161 nan 8.190 nan 0.000 0.428 121 S N 0.000 115.705 115.700 0.009 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.206 58.200 0.009 0.000 1.107 121 S CB 0.000 63.203 63.200 0.004 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517