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 2p4a_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYPWT YIYMGWFRQA PGKEREGVAA DATA SEQUENCE MDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQMDSLKPED TATYYcAAGG DATA SEQUENCE DALVATRYGR WGQGTQVTVS S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.055 176.000 0.091 0.000 1.003 1 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 1 Q CB 0.000 28.780 28.738 0.069 0.000 1.108 2 V N 2.787 122.770 119.914 0.116 0.000 2.394 2 V HA 0.502 4.628 4.120 0.010 0.000 0.282 2 V C -0.565 175.586 176.094 0.095 0.000 1.031 2 V CA -0.246 62.137 62.300 0.138 0.000 0.881 2 V CB 1.494 33.435 31.823 0.197 0.000 0.982 2 V HN 0.221 nan 8.190 nan 0.000 0.451 3 Q N 4.135 123.986 119.800 0.084 0.000 2.330 3 Q HA 0.548 4.894 4.340 0.010 0.000 0.269 3 Q C -1.211 174.814 176.000 0.042 0.000 1.022 3 Q CA -0.607 55.231 55.803 0.059 0.000 0.796 3 Q CB 2.515 31.285 28.738 0.054 0.000 1.271 3 Q HN 0.641 nan 8.270 nan 0.000 0.450 4 L N 3.585 124.814 121.223 0.010 0.000 2.302 4 L HA 0.314 4.659 4.340 0.010 0.000 0.285 4 L C -0.476 176.391 176.870 -0.004 0.000 1.090 4 L CA -0.617 54.201 54.840 -0.037 0.000 0.866 4 L CB 0.609 42.597 42.059 -0.117 0.000 1.244 4 L HN 0.292 nan 8.230 nan 0.000 0.435 5 V N 3.545 123.467 119.914 0.013 0.000 2.427 5 V HA 0.141 4.267 4.120 0.010 0.000 0.268 5 V C 0.380 176.509 176.094 0.058 0.000 1.046 5 V CA -0.364 61.960 62.300 0.041 0.000 0.970 5 V CB 0.917 32.767 31.823 0.046 0.000 1.001 5 V HN 0.691 nan 8.190 nan 0.000 0.476 6 E N 3.136 123.390 120.200 0.091 0.000 2.212 6 E HA 0.782 5.138 4.350 0.010 0.000 0.270 6 E C -0.385 176.302 176.600 0.144 0.000 0.956 6 E CA -0.451 56.049 56.400 0.166 0.000 0.825 6 E CB 2.046 31.876 29.700 0.217 0.000 1.167 6 E HN 0.828 nan 8.360 nan 0.000 0.400 7 S N -0.551 115.245 115.700 0.161 0.000 2.615 7 S HA 0.728 5.204 4.470 0.010 0.000 0.269 7 S C 0.431 175.055 174.600 0.041 0.000 1.161 7 S CA -0.367 57.885 58.200 0.087 0.000 0.817 7 S CB 1.581 64.827 63.200 0.076 0.000 1.131 7 S HN 0.875 nan 8.310 nan 0.000 0.467 8 G N -0.612 108.182 108.800 -0.010 0.000 2.184 8 G HA2 0.094 4.060 3.960 0.010 0.000 0.206 8 G HA3 0.094 4.060 3.960 0.010 0.000 0.206 8 G C 0.638 175.467 174.900 -0.118 0.000 0.995 8 G CA 0.110 45.169 45.100 -0.068 0.000 0.651 8 G HN 1.500 nan 8.290 nan 0.000 0.511 9 G N -0.430 108.313 108.800 -0.095 0.000 2.684 9 G HA2 0.751 4.717 3.960 0.010 0.000 0.255 9 G HA3 0.751 4.717 3.960 0.010 0.000 0.255 9 G C 0.639 175.491 174.900 -0.081 0.000 1.219 9 G CA 0.899 45.933 45.100 -0.110 0.000 0.901 9 G HN 1.715 nan 8.290 nan 0.000 0.548 10 G N -1.721 107.035 108.800 -0.073 0.000 2.333 10 G HA2 0.499 4.465 3.960 0.010 0.000 0.288 10 G HA3 0.499 4.465 3.960 0.010 0.000 0.288 10 G C -2.028 172.845 174.900 -0.044 0.000 1.286 10 G CA -0.292 44.777 45.100 -0.053 0.000 0.865 10 G HN 1.381 nan 8.290 nan 0.000 0.506 11 L N 0.669 121.871 121.223 -0.035 0.000 2.381 11 L HA 0.877 5.223 4.340 0.010 0.000 0.274 11 L C -0.092 176.762 176.870 -0.027 0.000 0.988 11 L CA -0.773 54.053 54.840 -0.023 0.000 0.824 11 L CB 1.630 43.681 42.059 -0.012 0.000 1.263 11 L HN 1.433 nan 8.230 nan 0.000 0.410 12 V N 1.325 121.225 119.914 -0.024 0.000 3.181 12 V HA 0.685 4.811 4.120 0.010 0.000 0.308 12 V C -0.869 175.219 176.094 -0.010 0.000 1.214 12 V CA -0.883 61.403 62.300 -0.023 0.000 1.053 12 V CB 1.839 33.640 31.823 -0.037 0.000 1.069 12 V HN 0.743 nan 8.190 nan 0.000 0.441 13 Q N 1.091 120.886 119.800 -0.008 0.000 2.221 13 Q HA 0.682 5.028 4.340 0.010 0.000 0.242 13 Q C 0.338 176.340 176.000 0.002 0.000 0.940 13 Q CA -0.093 55.709 55.803 -0.001 0.000 0.896 13 Q CB 1.693 30.430 28.738 -0.003 0.000 1.226 13 Q HN 1.276 nan 8.270 nan 0.000 0.463 14 A N 0.225 123.050 122.820 0.008 0.000 2.567 14 A HA 0.356 4.682 4.320 0.010 0.000 0.240 14 A C 1.201 178.790 177.584 0.009 0.000 1.053 14 A CA 1.158 53.203 52.037 0.013 0.000 0.755 14 A CB -0.656 18.352 19.000 0.014 0.000 0.978 14 A HN 0.998 nan 8.150 nan 0.000 0.507 15 G N 1.480 110.287 108.800 0.013 0.000 2.234 15 G HA2 -0.013 3.953 3.960 0.010 0.000 0.235 15 G HA3 -0.013 3.953 3.960 0.010 0.000 0.235 15 G C 1.046 175.946 174.900 0.001 0.000 0.997 15 G CA 0.498 45.603 45.100 0.008 0.000 0.623 15 G HN 1.955 nan 8.290 nan 0.000 0.514 16 G N -0.260 108.537 108.800 -0.005 0.000 2.553 16 G HA2 0.578 4.543 3.960 0.010 0.000 0.278 16 G HA3 0.578 4.543 3.960 0.010 0.000 0.278 16 G C 0.007 174.887 174.900 -0.033 0.000 1.349 16 G CA 0.822 45.910 45.100 -0.020 0.000 1.037 16 G HN 1.056 nan 8.290 nan 0.000 0.508 17 S N -1.469 114.197 115.700 -0.057 0.000 2.570 17 S HA 0.711 5.187 4.470 0.010 0.000 0.286 17 S C -1.247 173.277 174.600 -0.126 0.000 1.099 17 S CA -0.399 57.747 58.200 -0.090 0.000 0.913 17 S CB 1.872 65.025 63.200 -0.078 0.000 1.085 17 S HN 0.381 nan 8.310 nan 0.000 0.480 18 L N 1.475 122.582 121.223 -0.193 0.000 2.359 18 L HA 0.655 5.001 4.340 0.010 0.000 0.256 18 L C -0.580 176.133 176.870 -0.262 0.000 1.026 18 L CA -0.488 54.219 54.840 -0.222 0.000 0.828 18 L CB 1.948 43.839 42.059 -0.280 0.000 1.406 18 L HN 0.701 nan 8.230 nan 0.000 0.413 19 R N 1.604 121.963 120.500 -0.235 0.000 2.502 19 R HA 0.662 5.008 4.340 0.010 0.000 0.298 19 R C -1.788 174.368 176.300 -0.241 0.000 1.018 19 R CA -0.532 55.428 56.100 -0.233 0.000 0.899 19 R CB 1.026 31.241 30.300 -0.141 0.000 1.181 19 R HN 0.603 nan 8.270 nan 0.000 0.444 20 L N 2.738 123.730 121.223 -0.385 0.000 2.334 20 L HA 0.480 4.826 4.340 0.010 0.000 0.277 20 L C -0.129 176.702 176.870 -0.065 0.000 1.075 20 L CA -0.571 54.017 54.840 -0.419 0.000 0.804 20 L CB 1.858 43.247 42.059 -1.116 0.000 1.174 20 L HN 0.603 nan 8.230 nan 0.000 0.438 21 S N 1.167 116.985 115.700 0.197 0.000 2.526 21 S HA 0.560 5.036 4.470 0.010 0.000 0.293 21 S C -1.106 173.721 174.600 0.377 0.000 1.092 21 S CA -0.589 57.840 58.200 0.382 0.000 0.980 21 S CB 2.107 65.532 63.200 0.374 0.000 1.048 21 S HN 0.729 nan 8.310 nan 0.000 0.483 22 c N 2.666 121.364 118.600 0.164 0.000 2.609 22 c HA 0.900 5.476 4.570 0.010 0.000 0.313 22 c C -0.911 173.103 174.090 -0.127 0.000 1.175 22 c CA -0.219 56.107 56.329 -0.005 0.000 1.434 22 c CB 0.038 42.389 42.510 -0.265 0.000 2.005 22 c HN 1.028 nan 8.230 nan 0.000 0.471 23 A N 4.107 126.894 122.820 -0.056 0.000 2.375 23 A HA 0.841 5.167 4.320 0.010 0.000 0.295 23 A C -0.239 177.346 177.584 0.001 0.000 1.066 23 A CA 0.122 52.142 52.037 -0.028 0.000 0.722 23 A CB 1.045 20.061 19.000 0.025 0.000 1.206 23 A HN 2.068 nan 8.150 nan 0.000 0.435 24 A N 1.678 124.518 122.820 0.034 0.000 2.409 24 A HA 0.625 4.951 4.320 0.010 0.000 0.262 24 A C 0.518 178.166 177.584 0.107 0.000 1.113 24 A CA 0.306 52.403 52.037 0.099 0.000 0.790 24 A CB 0.266 19.420 19.000 0.256 0.000 1.046 24 A HN 1.616 nan 8.150 nan 0.000 0.496 25 S N 1.643 117.403 115.700 0.100 0.000 2.478 25 S HA 0.581 5.057 4.470 0.010 0.000 0.312 25 S C 0.804 175.462 174.600 0.096 0.000 1.094 25 S CA 0.548 58.795 58.200 0.078 0.000 1.081 25 S CB 0.595 63.829 63.200 0.056 0.000 1.007 25 S HN 2.475 nan 8.310 nan 0.000 0.475 26 G N 3.030 111.871 108.800 0.068 0.000 2.175 26 G HA2 -0.240 3.726 3.960 0.010 0.000 0.244 26 G HA3 -0.240 3.726 3.960 0.010 0.000 0.244 26 G C -0.328 174.619 174.900 0.079 0.000 0.982 26 G CA 0.207 45.337 45.100 0.050 0.000 0.641 26 G HN 0.891 nan 8.290 nan 0.000 0.527 27 Y N 2.199 122.472 120.300 -0.046 0.000 2.425 27 Y HA 0.559 5.115 4.550 0.011 0.000 0.347 27 Y C -1.027 174.714 175.900 -0.265 0.000 0.976 27 Y CA -2.203 55.830 58.100 -0.112 0.000 1.190 27 Y CB 1.675 40.044 38.460 -0.152 0.000 1.136 27 Y HN 0.000 nan 8.280 nan 0.000 0.517 28 P HA -0.088 nan 4.420 nan 0.000 0.223 28 P C -0.062 176.554 177.300 -1.141 0.000 1.151 28 P CA 1.265 63.693 63.100 -1.121 0.000 0.787 28 P CB 0.272 30.920 31.700 -1.754 0.000 0.788 29 W N -1.185 119.582 121.300 -0.888 0.000 3.154 29 W HA 0.388 5.053 4.660 0.009 0.000 0.454 29 W C -0.146 176.174 176.519 -0.331 0.000 1.488 29 W CA -0.290 56.723 57.345 -0.555 0.000 1.275 29 W CB -0.498 28.648 29.460 -0.523 0.000 2.277 29 W HN -0.463 nan 8.180 nan 0.000 0.683 30 T N 1.091 115.742 114.554 0.163 0.000 2.797 30 T HA 0.339 4.695 4.350 0.010 0.000 0.279 30 T C -1.125 173.702 174.700 0.212 0.000 0.991 30 T CA -0.372 61.818 62.100 0.149 0.000 0.979 30 T CB 0.617 69.548 68.868 0.106 0.000 0.943 30 T HN -0.050 nan 8.240 nan 0.000 0.444 31 Y N 2.674 123.131 120.300 0.261 0.000 2.436 31 Y HA 0.242 4.798 4.550 0.011 0.000 0.336 31 Y C 1.525 177.463 175.900 0.062 0.000 1.049 31 Y CA -0.902 57.257 58.100 0.098 0.000 1.294 31 Y CB -0.137 38.294 38.460 -0.047 0.000 1.179 31 Y HN 0.620 nan 8.280 nan 0.000 0.520 32 I N 2.018 122.721 120.570 0.222 0.000 2.202 32 I HA -0.238 3.938 4.170 0.010 0.000 0.242 32 I C 0.048 176.228 176.117 0.105 0.000 1.091 32 I CA 1.163 62.554 61.300 0.151 0.000 1.368 32 I CB -0.052 38.051 38.000 0.172 0.000 1.058 32 I HN 0.452 nan 8.210 nan 0.000 0.410 33 Y N 0.350 120.672 120.300 0.037 0.000 2.377 33 Y HA 0.561 5.117 4.550 0.009 0.000 0.339 33 Y C 0.012 175.954 175.900 0.071 0.000 1.011 33 Y CA -0.555 57.570 58.100 0.041 0.000 1.093 33 Y CB 1.432 39.894 38.460 0.003 0.000 1.201 33 Y HN -0.110 nan 8.280 nan 0.000 0.455 34 M N 2.294 121.949 119.600 0.091 0.000 2.572 34 M HA 0.731 5.217 4.480 0.010 0.000 0.299 34 M C -0.200 176.068 176.300 -0.053 0.000 1.205 34 M CA -0.624 54.667 55.300 -0.015 0.000 0.876 34 M CB 2.706 35.215 32.600 -0.152 0.000 1.728 34 M HN 0.808 nan 8.290 nan 0.000 0.458 35 G N 0.610 109.254 108.800 -0.260 0.000 2.663 35 G HA2 0.692 4.658 3.960 0.010 0.000 0.299 35 G HA3 0.692 4.658 3.960 0.010 0.000 0.299 35 G C -2.786 171.828 174.900 -0.477 0.000 1.372 35 G CA -0.615 44.327 45.100 -0.262 0.000 0.781 35 G HN 0.695 nan 8.290 nan 0.000 0.491 36 W N -0.436 120.806 121.300 -0.098 0.000 2.656 36 W HA 0.740 5.407 4.660 0.012 0.000 0.327 36 W C -1.067 175.412 176.519 -0.066 0.000 1.041 36 W CA -0.579 56.794 57.345 0.047 0.000 1.229 36 W CB 2.061 31.599 29.460 0.131 0.000 1.397 36 W HN 0.308 nan 8.180 nan 0.000 0.479 37 F N 2.218 122.365 119.950 0.329 0.000 2.575 37 F HA 0.701 5.233 4.527 0.009 0.000 0.330 37 F C 0.408 176.371 175.800 0.271 0.000 1.056 37 F CA -1.326 56.845 58.000 0.284 0.000 0.964 37 F CB 1.769 40.975 39.000 0.343 0.000 1.258 37 F HN 0.243 nan 8.300 nan 0.000 0.484 38 R N 0.880 121.528 120.500 0.247 0.000 2.799 38 R HA 0.698 5.044 4.340 0.010 0.000 0.270 38 R C -1.938 174.417 176.300 0.092 0.000 1.010 38 R CA -1.060 55.010 56.100 -0.051 0.000 0.916 38 R CB 2.381 32.226 30.300 -0.758 0.000 1.228 38 R HN 0.703 nan 8.270 nan 0.000 0.469 39 Q N 1.432 121.290 119.800 0.097 0.000 2.271 39 Q HA 0.587 4.933 4.340 0.010 0.000 0.268 39 Q C -1.695 174.338 176.000 0.055 0.000 1.021 39 Q CA -0.608 55.253 55.803 0.097 0.000 0.802 39 Q CB 2.513 31.344 28.738 0.155 0.000 1.282 39 Q HN 0.852 nan 8.270 nan 0.000 0.431 40 A N 4.120 126.959 122.820 0.032 0.000 2.252 40 A HA 0.780 5.106 4.320 0.010 0.000 0.305 40 A C -2.452 175.153 177.584 0.035 0.000 1.097 40 A CA -1.573 50.484 52.037 0.033 0.000 0.849 40 A CB 0.143 19.160 19.000 0.029 0.000 1.142 40 A HN 0.612 nan 8.150 nan 0.000 0.499 41 P HA 0.229 nan 4.420 nan 0.000 0.263 41 P C 0.764 178.076 177.300 0.020 0.000 1.195 41 P CA 1.902 65.019 63.100 0.028 0.000 0.762 41 P CB 0.331 32.046 31.700 0.026 0.000 0.799 42 G N 1.936 110.745 108.800 0.015 0.000 2.283 42 G HA2 -0.276 3.690 3.960 0.010 0.000 0.280 42 G HA3 -0.276 3.690 3.960 0.010 0.000 0.280 42 G C 0.011 174.915 174.900 0.008 0.000 1.029 42 G CA 0.143 45.248 45.100 0.008 0.000 0.840 42 G HN 0.554 nan 8.290 nan 0.000 0.505 43 K N -0.707 119.699 120.400 0.010 0.000 2.400 43 K HA 0.451 4.777 4.320 0.010 0.000 0.246 43 K C -0.143 176.460 176.600 0.005 0.000 0.995 43 K CA -0.940 55.353 56.287 0.010 0.000 0.840 43 K CB 1.983 34.492 32.500 0.016 0.000 1.293 43 K HN 0.221 nan 8.250 nan 0.000 0.445 44 E N 1.934 122.137 120.200 0.005 0.000 2.338 44 E HA 0.015 4.371 4.350 0.010 0.000 0.272 44 E C -0.421 176.188 176.600 0.015 0.000 1.029 44 E CA -0.289 56.112 56.400 0.001 0.000 0.872 44 E CB 0.904 30.608 29.700 0.007 0.000 1.015 44 E HN 0.291 nan 8.360 nan 0.000 0.417 45 R N 2.896 123.395 120.500 -0.001 0.000 2.590 45 R HA 0.007 4.353 4.340 0.010 0.000 0.274 45 R C -0.520 175.850 176.300 0.116 0.000 1.061 45 R CA 0.300 56.422 56.100 0.037 0.000 1.081 45 R CB 0.453 30.712 30.300 -0.068 0.000 0.984 45 R HN 0.684 nan 8.270 nan 0.000 0.448 46 E N 2.236 122.554 120.200 0.197 0.000 2.356 46 E HA 0.354 4.710 4.350 0.010 0.000 0.275 46 E C -0.855 175.868 176.600 0.205 0.000 0.904 46 E CA -1.240 55.279 56.400 0.197 0.000 0.757 46 E CB 1.374 31.128 29.700 0.090 0.000 1.232 46 E HN 0.680 nan 8.360 nan 0.000 0.442 47 G N 0.752 109.571 108.800 0.031 0.000 2.441 47 G HA2 0.314 4.280 3.960 0.010 0.000 0.243 47 G HA3 0.314 4.280 3.960 0.010 0.000 0.243 47 G C 0.262 175.022 174.900 -0.234 0.000 1.281 47 G CA -0.314 44.462 45.100 -0.539 0.000 0.854 47 G HN 0.327 nan 8.290 nan 0.000 0.560 48 V N 1.814 121.606 119.914 -0.203 0.000 2.854 48 V HA 0.594 4.720 4.120 0.010 0.000 0.236 48 V C 1.170 177.339 176.094 0.125 0.000 1.157 48 V CA 1.475 63.828 62.300 0.088 0.000 1.187 48 V CB -0.105 31.906 31.823 0.315 0.000 0.949 48 V HN 1.102 nan 8.190 nan 0.000 0.488 49 A N -0.660 122.199 122.820 0.065 0.000 2.566 49 A HA 0.906 5.232 4.320 0.010 0.000 0.297 49 A C -1.067 176.498 177.584 -0.032 0.000 1.059 49 A CA 0.198 52.244 52.037 0.015 0.000 0.691 49 A CB 1.577 20.689 19.000 0.186 0.000 1.282 49 A HN 0.848 nan 8.150 nan 0.000 0.401 50 A N 1.440 124.214 122.820 -0.075 0.000 2.587 50 A HA 0.988 5.313 4.320 0.010 0.000 0.293 50 A C -0.620 176.980 177.584 0.025 0.000 1.087 50 A CA 0.058 52.129 52.037 0.057 0.000 0.692 50 A CB 1.330 20.478 19.000 0.246 0.000 1.291 50 A HN 2.422 nan 8.150 nan 0.000 0.407 51 M N 0.142 119.687 119.600 -0.092 0.000 2.682 51 M HA 0.672 5.158 4.480 0.010 0.000 0.272 51 M C -1.749 174.066 176.300 -0.808 0.000 1.232 51 M CA -0.675 54.421 55.300 -0.339 0.000 0.849 51 M CB 1.731 34.234 32.600 -0.162 0.000 1.695 51 M HN 0.710 nan 8.290 nan 0.000 0.481 52 D N 0.579 120.486 120.400 -0.821 0.000 2.432 52 D HA 0.459 5.105 4.640 0.010 0.000 0.258 52 D C 0.649 176.778 176.300 -0.284 0.000 1.146 52 D CA -0.100 53.451 54.000 -0.749 0.000 1.015 52 D CB 1.130 41.646 40.800 -0.473 0.000 1.107 52 D HN 0.758 nan 8.370 nan 0.000 0.529 53 S N -1.593 114.017 115.700 -0.150 0.000 2.603 53 S HA 0.134 4.610 4.470 0.010 0.000 0.220 53 S C 1.735 176.321 174.600 -0.023 0.000 0.967 53 S CA 0.018 58.190 58.200 -0.048 0.000 0.920 53 S CB -0.454 62.751 63.200 0.009 0.000 0.773 53 S HN 0.662 nan 8.310 nan 0.000 0.529 54 G N 0.401 109.182 108.800 -0.032 0.000 3.042 54 G HA2 0.449 4.415 3.960 0.010 0.000 0.212 54 G HA3 0.449 4.415 3.960 0.010 0.000 0.212 54 G C 1.039 175.935 174.900 -0.006 0.000 1.166 54 G CA -0.013 45.083 45.100 -0.007 0.000 0.767 54 G HN 1.232 nan 8.290 nan 0.000 0.546 55 G N -1.603 107.184 108.800 -0.021 0.000 2.175 55 G HA2 0.059 4.025 3.960 0.010 0.000 0.244 55 G HA3 0.059 4.025 3.960 0.010 0.000 0.244 55 G C 0.638 175.534 174.900 -0.007 0.000 0.982 55 G CA 0.262 45.360 45.100 -0.004 0.000 0.641 55 G HN 1.138 nan 8.290 nan 0.000 0.527 56 G N -1.948 106.837 108.800 -0.026 0.000 3.217 56 G HA2 0.656 4.622 3.960 0.010 0.000 0.213 56 G HA3 0.656 4.622 3.960 0.010 0.000 0.213 56 G C 1.248 176.135 174.900 -0.022 0.000 1.294 56 G CA 0.802 45.900 45.100 -0.004 0.000 0.987 56 G HN 1.837 nan 8.290 nan 0.000 0.584 57 G N -0.980 107.843 108.800 0.039 0.000 2.258 57 G HA2 -0.203 3.763 3.960 0.010 0.000 0.274 57 G HA3 -0.203 3.763 3.960 0.010 0.000 0.274 57 G C 0.466 175.425 174.900 0.098 0.000 1.021 57 G CA 0.791 45.964 45.100 0.121 0.000 0.798 57 G HN 0.950 nan 8.290 nan 0.000 0.507 58 T N 0.215 114.781 114.554 0.019 0.000 2.916 58 T HA 0.497 4.852 4.350 0.010 0.000 0.303 58 T C 0.492 175.132 174.700 -0.101 0.000 1.025 58 T CA 0.394 62.449 62.100 -0.076 0.000 1.142 58 T CB 1.072 69.908 68.868 -0.054 0.000 0.947 58 T HN 0.383 nan 8.240 nan 0.000 0.544 59 L N 3.138 124.215 121.223 -0.243 0.000 2.431 59 L HA 0.573 4.919 4.340 0.010 0.000 0.266 59 L C -1.334 175.317 176.870 -0.366 0.000 0.978 59 L CA -1.033 53.711 54.840 -0.160 0.000 0.822 59 L CB 1.775 43.828 42.059 -0.010 0.000 1.310 59 L HN 0.604 nan 8.230 nan 0.000 0.409 60 Y N 0.847 121.180 120.300 0.055 0.000 2.477 60 Y HA 0.654 5.209 4.550 0.010 0.000 0.347 60 Y C 0.423 176.327 175.900 0.007 0.000 0.981 60 Y CA -0.869 57.254 58.100 0.038 0.000 1.033 60 Y CB 2.110 40.590 38.460 0.035 0.000 1.245 60 Y HN 0.616 nan 8.280 nan 0.000 0.455 61 A N 1.682 124.592 122.820 0.151 0.000 2.498 61 A HA 0.067 4.392 4.320 0.010 0.000 0.239 61 A C 0.809 178.422 177.584 0.048 0.000 1.068 61 A CA -0.085 51.992 52.037 0.065 0.000 0.766 61 A CB 0.113 19.132 19.000 0.030 0.000 1.003 61 A HN 0.889 nan 8.150 nan 0.000 0.497 62 D N 1.289 121.704 120.400 0.024 0.000 2.158 62 D HA -0.168 4.477 4.640 0.010 0.000 0.197 62 D C 2.291 178.567 176.300 -0.041 0.000 0.995 62 D CA 2.162 56.163 54.000 0.001 0.000 0.846 62 D CB -0.240 40.561 40.800 0.002 0.000 0.941 62 D HN 0.694 nan 8.370 nan 0.000 0.456 63 S N -0.200 115.467 115.700 -0.055 0.000 2.453 63 S HA -0.092 4.383 4.470 0.010 0.000 0.231 63 S C 1.967 176.450 174.600 -0.196 0.000 1.005 63 S CA 1.033 59.176 58.200 -0.096 0.000 0.949 63 S CB -0.255 62.902 63.200 -0.073 0.000 0.774 63 S HN 0.271 nan 8.310 nan 0.000 0.510 64 V N -2.380 117.381 119.914 -0.254 0.000 3.645 64 V HA 0.406 4.531 4.120 0.010 0.000 0.275 64 V C 0.543 176.418 176.094 -0.366 0.000 1.356 64 V CA -0.507 61.480 62.300 -0.522 0.000 1.051 64 V CB -0.795 30.538 31.823 -0.816 0.000 0.828 64 V HN 0.248 nan 8.190 nan 0.000 0.441 65 K N 1.597 121.870 120.400 -0.211 0.000 2.473 65 K HA 0.276 4.601 4.320 0.010 0.000 0.277 65 K C 1.331 177.786 176.600 -0.240 0.000 1.052 65 K CA 1.364 57.510 56.287 -0.236 0.000 1.114 65 K CB -0.192 32.258 32.500 -0.084 0.000 0.869 65 K HN 0.880 nan 8.250 nan 0.000 0.481 66 G N 3.669 112.292 108.800 -0.296 0.000 2.195 66 G HA2 -0.278 3.688 3.960 0.010 0.000 0.246 66 G HA3 -0.278 3.688 3.960 0.010 0.000 0.246 66 G C 0.788 175.608 174.900 -0.134 0.000 0.984 66 G CA 0.366 45.358 45.100 -0.180 0.000 0.633 66 G HN 0.703 nan 8.290 nan 0.000 0.525 67 R N -1.079 119.338 120.500 -0.139 0.000 2.276 67 R HA 0.396 4.742 4.340 0.010 0.000 0.195 67 R C 0.648 177.083 176.300 0.225 0.000 0.908 67 R CA -0.044 56.057 56.100 0.003 0.000 1.083 67 R CB 0.454 30.725 30.300 -0.049 0.000 1.182 67 R HN 0.347 nan 8.270 nan 0.000 0.608 68 F N 1.275 121.137 119.950 -0.147 0.000 2.425 68 F HA 0.365 4.895 4.527 0.005 0.000 0.331 68 F C 0.079 175.823 175.800 -0.093 0.000 1.085 68 F CA -0.796 57.153 58.000 -0.085 0.000 1.028 68 F CB 2.152 41.157 39.000 0.008 0.000 1.177 68 F HN -0.225 nan 8.300 nan 0.000 0.487 69 T N 4.115 118.779 114.554 0.184 0.000 2.847 69 T HA 0.348 4.704 4.350 0.010 0.000 0.291 69 T C -0.552 174.315 174.700 0.278 0.000 0.998 69 T CA -0.426 61.810 62.100 0.227 0.000 0.967 69 T CB 1.566 70.498 68.868 0.107 0.000 0.954 69 T HN 0.406 nan 8.240 nan 0.000 0.441 70 I N 3.549 124.361 120.570 0.403 0.000 2.532 70 I HA 0.623 4.799 4.170 0.010 0.000 0.292 70 I C 0.097 176.343 176.117 0.216 0.000 1.014 70 I CA 0.162 61.623 61.300 0.269 0.000 1.340 70 I CB 0.750 38.860 38.000 0.184 0.000 1.422 70 I HN 0.799 nan 8.210 nan 0.000 0.528 71 S N 6.667 122.511 115.700 0.240 0.000 2.638 71 S HA 0.738 5.214 4.470 0.010 0.000 0.274 71 S C -0.817 173.952 174.600 0.281 0.000 1.157 71 S CA -1.064 57.271 58.200 0.224 0.000 0.826 71 S CB 2.150 65.472 63.200 0.204 0.000 1.139 71 S HN 0.712 nan 8.310 nan 0.000 0.474 72 R N -0.221 120.415 120.500 0.227 0.000 2.739 72 R HA 0.439 4.785 4.340 0.010 0.000 0.271 72 R C -1.871 174.561 176.300 0.219 0.000 1.010 72 R CA -0.872 55.350 56.100 0.202 0.000 0.897 72 R CB 1.299 31.634 30.300 0.058 0.000 1.236 72 R HN 0.655 nan 8.270 nan 0.000 0.466 73 D N 2.480 123.027 120.400 0.245 0.000 2.358 73 D HA 0.011 4.657 4.640 0.010 0.000 0.258 73 D C -0.078 176.279 176.300 0.095 0.000 1.223 73 D CA 0.261 54.361 54.000 0.166 0.000 0.886 73 D CB 1.027 41.934 40.800 0.177 0.000 1.120 73 D HN 0.197 nan 8.370 nan 0.000 0.482 74 K N 0.864 121.305 120.400 0.069 0.000 2.511 74 K HA 0.082 4.408 4.320 0.010 0.000 0.280 74 K C 1.136 177.761 176.600 0.041 0.000 1.008 74 K CA 0.697 57.010 56.287 0.045 0.000 1.050 74 K CB 0.157 32.678 32.500 0.035 0.000 0.889 74 K HN 0.643 nan 8.250 nan 0.000 0.484 75 G N 3.016 111.837 108.800 0.035 0.000 2.189 75 G HA2 -0.301 3.665 3.960 0.010 0.000 0.267 75 G HA3 -0.301 3.665 3.960 0.010 0.000 0.267 75 G C -0.288 174.638 174.900 0.045 0.000 0.975 75 G CA 0.755 45.877 45.100 0.037 0.000 0.644 75 G HN 0.599 nan 8.290 nan 0.000 0.537 76 K N -0.614 119.818 120.400 0.053 0.000 2.295 76 K HA 0.454 4.779 4.320 0.010 0.000 0.239 76 K C -0.312 176.331 176.600 0.072 0.000 0.991 76 K CA -1.055 55.268 56.287 0.060 0.000 0.845 76 K CB 0.701 33.239 32.500 0.065 0.000 1.197 76 K HN -0.022 nan 8.250 nan 0.000 0.441 77 N N 2.055 120.808 118.700 0.088 0.000 3.052 77 N HA 0.036 4.782 4.740 0.010 0.000 0.302 77 N C -0.842 174.690 175.510 0.037 0.000 1.332 77 N CA 0.077 53.206 53.050 0.132 0.000 1.129 77 N CB 0.189 38.814 38.487 0.229 0.000 1.436 77 N HN 0.578 nan 8.380 nan 0.000 0.536 78 T N -3.358 111.175 114.554 -0.034 0.000 2.924 78 T HA 0.716 5.072 4.350 0.010 0.000 0.291 78 T C -0.297 174.213 174.700 -0.318 0.000 1.045 78 T CA -0.895 61.087 62.100 -0.197 0.000 1.015 78 T CB 2.424 71.203 68.868 -0.148 0.000 1.103 78 T HN -0.122 nan 8.240 nan 0.000 0.496 79 V N 1.802 121.381 119.914 -0.558 0.000 3.077 79 V HA 0.704 4.830 4.120 0.010 0.000 0.299 79 V C -2.291 173.618 176.094 -0.308 0.000 1.276 79 V CA -0.888 61.201 62.300 -0.351 0.000 0.993 79 V CB 2.007 33.711 31.823 -0.199 0.000 1.076 79 V HN 1.010 nan 8.190 nan 0.000 0.434 80 Y N 5.055 125.586 120.300 0.385 0.000 2.524 80 Y HA 0.788 5.343 4.550 0.009 0.000 0.347 80 Y C -0.661 175.330 175.900 0.151 0.000 1.005 80 Y CA -0.931 57.339 58.100 0.283 0.000 1.025 80 Y CB 2.208 40.737 38.460 0.116 0.000 1.275 80 Y HN 0.567 nan 8.280 nan 0.000 0.460 81 L N 2.961 124.144 121.223 -0.068 0.000 2.388 81 L HA 0.484 4.830 4.340 0.010 0.000 0.267 81 L C -0.878 175.803 176.870 -0.316 0.000 0.995 81 L CA -0.717 53.934 54.840 -0.314 0.000 0.864 81 L CB 1.274 42.793 42.059 -0.900 0.000 1.216 81 L HN 0.652 nan 8.230 nan 0.000 0.430 82 Q N 4.696 124.399 119.800 -0.163 0.000 2.296 82 Q HA 0.408 4.754 4.340 0.010 0.000 0.263 82 Q C -1.162 174.662 176.000 -0.293 0.000 1.026 82 Q CA 0.795 56.487 55.803 -0.187 0.000 0.912 82 Q CB 0.657 29.347 28.738 -0.080 0.000 1.198 82 Q HN 0.632 nan 8.270 nan 0.000 0.407 83 M N 4.138 123.473 119.600 -0.442 0.000 2.044 83 M HA 0.389 4.874 4.480 0.010 0.000 0.333 83 M C -0.945 175.217 176.300 -0.230 0.000 1.004 83 M CA -0.583 54.324 55.300 -0.655 0.000 0.954 83 M CB 1.258 33.230 32.600 -1.046 0.000 1.468 83 M HN 0.451 nan 8.290 nan 0.000 0.414 84 D N 0.859 121.257 120.400 -0.003 0.000 2.392 84 D HA 0.395 5.041 4.640 0.010 0.000 0.246 84 D C 0.152 176.512 176.300 0.101 0.000 1.013 84 D CA -0.219 53.797 54.000 0.026 0.000 0.993 84 D CB 1.768 42.577 40.800 0.016 0.000 1.219 84 D HN 0.593 nan 8.370 nan 0.000 0.538 85 S N -0.423 115.308 115.700 0.052 0.000 3.614 85 S HA -0.201 4.274 4.470 0.010 0.000 0.360 85 S C 0.392 175.041 174.600 0.082 0.000 1.023 85 S CA 0.020 58.249 58.200 0.049 0.000 1.114 85 S CB -1.559 61.661 63.200 0.033 0.000 0.907 85 S HN 0.344 nan 8.310 nan 0.000 0.470 86 L N 0.783 122.058 121.223 0.087 0.000 2.490 86 L HA 0.155 4.501 4.340 0.010 0.000 0.274 86 L C 0.805 177.722 176.870 0.079 0.000 1.201 86 L CA 0.739 55.650 54.840 0.118 0.000 0.869 86 L CB 0.358 42.452 42.059 0.059 0.000 1.123 86 L HN 0.224 nan 8.230 nan 0.000 0.484 87 K N 3.997 124.452 120.400 0.091 0.000 2.221 87 K HA 0.346 4.672 4.320 0.010 0.000 0.243 87 K C -1.784 174.855 176.600 0.064 0.000 0.968 87 K CA -1.668 54.652 56.287 0.056 0.000 0.846 87 K CB 1.524 34.044 32.500 0.035 0.000 1.141 87 K HN 0.149 nan 8.250 nan 0.000 0.434 88 P HA -0.272 nan 4.420 nan 0.000 0.216 88 P C 0.768 178.102 177.300 0.058 0.000 1.150 88 P CA 1.367 64.495 63.100 0.047 0.000 0.843 88 P CB 0.106 31.825 31.700 0.031 0.000 0.787 89 E N -0.328 119.903 120.200 0.051 0.000 2.267 89 E HA -0.214 4.142 4.350 0.010 0.000 0.197 89 E C 0.798 177.452 176.600 0.090 0.000 0.998 89 E CA 1.127 57.559 56.400 0.053 0.000 0.830 89 E CB -0.887 28.831 29.700 0.030 0.000 0.751 89 E HN 0.243 nan 8.360 nan 0.000 0.491 90 D N 1.198 121.680 120.400 0.137 0.000 2.363 90 D HA -0.019 4.626 4.640 0.010 0.000 0.220 90 D C 0.023 176.494 176.300 0.284 0.000 0.994 90 D CA 0.552 54.706 54.000 0.257 0.000 0.890 90 D CB -0.072 40.936 40.800 0.346 0.000 0.906 90 D HN 0.089 nan 8.370 nan 0.000 0.530 91 T N 1.425 116.084 114.554 0.176 0.000 2.867 91 T HA 0.400 4.756 4.350 0.010 0.000 0.297 91 T C 0.283 175.072 174.700 0.149 0.000 0.989 91 T CA 0.131 62.326 62.100 0.158 0.000 1.159 91 T CB 0.795 69.718 68.868 0.092 0.000 0.928 91 T HN 0.186 nan 8.240 nan 0.000 0.538 92 A N 3.146 126.074 122.820 0.179 0.000 2.489 92 A HA 0.572 4.898 4.320 0.010 0.000 0.293 92 A C -0.292 177.351 177.584 0.097 0.000 1.004 92 A CA -1.061 51.014 52.037 0.065 0.000 0.626 92 A CB 0.562 19.498 19.000 -0.107 0.000 1.345 92 A HN 0.562 nan 8.150 nan 0.000 0.447 93 T N 1.446 116.006 114.554 0.009 0.000 2.832 93 T HA 0.536 4.892 4.350 0.010 0.000 0.296 93 T C -1.019 173.576 174.700 -0.174 0.000 0.968 93 T CA 0.773 62.832 62.100 -0.069 0.000 1.107 93 T CB -0.142 68.612 68.868 -0.190 0.000 0.916 93 T HN 0.329 nan 8.240 nan 0.000 0.517 94 Y N 1.968 122.177 120.300 -0.151 0.000 2.342 94 Y HA 0.466 5.018 4.550 0.005 0.000 0.334 94 Y C -0.423 175.510 175.900 0.056 0.000 1.067 94 Y CA -0.979 57.166 58.100 0.074 0.000 1.128 94 Y CB 1.020 39.539 38.460 0.098 0.000 1.200 94 Y HN 0.573 nan 8.280 nan 0.000 0.464 95 Y N 1.498 122.121 120.300 0.538 0.000 2.350 95 Y HA 0.382 4.937 4.550 0.009 0.000 0.338 95 Y C 0.074 176.095 175.900 0.201 0.000 0.961 95 Y CA -1.058 57.280 58.100 0.397 0.000 1.100 95 Y CB 1.292 40.003 38.460 0.418 0.000 1.179 95 Y HN 0.636 nan 8.280 nan 0.000 0.454 96 c N 3.379 121.911 118.600 -0.114 0.000 2.644 96 c HA 0.804 5.380 4.570 0.010 0.000 0.417 96 c C 0.317 174.100 174.090 -0.512 0.000 1.304 96 c CA -0.173 55.703 56.329 -0.755 0.000 2.035 96 c CB -1.350 40.669 42.510 -0.818 0.000 2.673 96 c HN 0.875 nan 8.230 nan 0.000 0.602 97 A N 4.137 126.517 122.820 -0.734 0.000 2.449 97 A HA 0.902 5.228 4.320 0.010 0.000 0.302 97 A C -0.773 176.404 177.584 -0.677 0.000 1.048 97 A CA -0.010 51.401 52.037 -1.043 0.000 0.708 97 A CB 1.362 19.332 19.000 -1.715 0.000 1.274 97 A HN 1.927 nan 8.150 nan 0.000 0.410 98 A N 0.646 123.104 122.820 -0.604 0.000 2.422 98 A HA 0.827 5.153 4.320 0.010 0.000 0.302 98 A C 0.366 177.528 177.584 -0.703 0.000 1.041 98 A CA -0.002 51.612 52.037 -0.706 0.000 0.708 98 A CB 0.980 19.212 19.000 -1.280 0.000 1.257 98 A HN 2.815 nan 8.150 nan 0.000 0.414 99 G N 0.743 109.274 108.800 -0.448 0.000 2.689 99 G HA2 0.448 4.414 3.960 0.010 0.000 0.273 99 G HA3 0.448 4.414 3.960 0.010 0.000 0.273 99 G C 0.444 175.086 174.900 -0.430 0.000 1.062 99 G CA 0.409 45.378 45.100 -0.219 0.000 1.279 99 G HN 2.451 nan 8.290 nan 0.000 0.547 100 G N -0.224 108.137 108.800 -0.732 0.000 2.664 100 G HA2 0.757 4.723 3.960 0.010 0.000 0.303 100 G HA3 0.757 4.723 3.960 0.010 0.000 0.303 100 G C -1.664 172.693 174.900 -0.906 0.000 1.243 100 G CA 0.440 44.757 45.100 -1.304 0.000 0.826 100 G HN 0.913 nan 8.290 nan 0.000 0.498 101 D N -1.215 118.677 120.400 -0.846 0.000 2.936 101 D HA 0.643 5.289 4.640 0.010 0.000 0.238 101 D C 0.655 176.787 176.300 -0.280 0.000 1.248 101 D CA 1.214 54.916 54.000 -0.497 0.000 0.903 101 D CB 1.698 42.318 40.800 -0.300 0.000 1.544 101 D HN 1.453 nan 8.370 nan 0.000 0.543 102 A N 2.782 125.319 122.820 -0.471 0.000 5.395 102 A HA -0.271 4.055 4.320 0.010 0.000 0.332 102 A C 0.342 178.014 177.584 0.146 0.000 1.754 102 A CA 1.504 53.432 52.037 -0.181 0.000 0.716 102 A CB -1.346 17.587 19.000 -0.112 0.000 1.411 102 A HN 0.752 nan 8.150 nan 0.000 0.398 103 L N -0.456 120.857 121.223 0.151 0.000 3.141 103 L HA 0.310 4.656 4.340 0.010 0.000 0.267 103 L C -0.611 176.489 176.870 0.383 0.000 1.281 103 L CA -0.319 54.628 54.840 0.177 0.000 1.037 103 L CB 0.952 42.981 42.059 -0.049 0.000 1.407 103 L HN 0.411 nan 8.230 nan 0.000 0.566 104 V N 0.862 121.023 119.914 0.411 0.000 2.322 104 V HA 0.189 4.314 4.120 0.010 0.000 0.258 104 V C 1.431 177.796 176.094 0.451 0.000 1.074 104 V CA 0.254 62.749 62.300 0.324 0.000 0.909 104 V CB 0.756 32.671 31.823 0.153 0.000 1.090 104 V HN 0.480 nan 8.190 nan 0.000 0.486 105 A N 3.904 126.975 122.820 0.418 0.000 1.917 105 A HA -0.204 4.121 4.320 0.010 0.000 0.219 105 A C 2.322 180.066 177.584 0.266 0.000 1.182 105 A CA 2.597 54.745 52.037 0.185 0.000 0.633 105 A CB -0.566 18.405 19.000 -0.049 0.000 0.819 105 A HN 0.689 nan 8.150 nan 0.000 0.448 106 T N -1.237 113.408 114.554 0.151 0.000 3.007 106 T HA -0.061 4.295 4.350 0.010 0.000 0.270 106 T C 1.742 176.503 174.700 0.103 0.000 1.107 106 T CA 1.190 63.347 62.100 0.095 0.000 1.118 106 T CB -0.358 68.530 68.868 0.034 0.000 0.889 106 T HN 0.568 nan 8.240 nan 0.000 0.506 107 R N -0.792 119.771 120.500 0.105 0.000 2.297 107 R HA 0.125 4.471 4.340 0.010 0.000 0.197 107 R C -0.327 175.902 176.300 -0.118 0.000 0.943 107 R CA 0.094 56.180 56.100 -0.023 0.000 1.038 107 R CB 0.187 30.433 30.300 -0.089 0.000 0.957 107 R HN 0.397 nan 8.270 nan 0.000 0.484 108 Y N -0.659 119.630 120.300 -0.019 0.000 2.313 108 Y HA 0.246 4.803 4.550 0.012 0.000 0.332 108 Y C 1.467 177.327 175.900 -0.066 0.000 1.071 108 Y CA -0.336 57.657 58.100 -0.179 0.000 1.169 108 Y CB 1.748 39.891 38.460 -0.530 0.000 1.192 108 Y HN -0.029 nan 8.280 nan 0.000 0.487 109 G N 3.184 111.961 108.800 -0.039 0.000 2.833 109 G HA2 0.061 4.027 3.960 0.010 0.000 0.210 109 G HA3 0.061 4.027 3.960 0.010 0.000 0.210 109 G C 0.448 175.361 174.900 0.022 0.000 1.139 109 G CA -0.118 45.007 45.100 0.042 0.000 0.771 109 G HN 0.240 nan 8.290 nan 0.000 0.535 110 R N -0.485 119.876 120.500 -0.231 0.000 2.494 110 R HA 0.493 4.839 4.340 0.010 0.000 0.305 110 R C -1.876 174.129 176.300 -0.491 0.000 0.959 110 R CA -0.775 55.184 56.100 -0.235 0.000 0.864 110 R CB 1.449 31.546 30.300 -0.340 0.000 1.159 110 R HN 0.188 nan 8.270 nan 0.000 0.446 111 W N 0.191 121.411 121.300 -0.133 0.000 2.998 111 W HA 0.506 5.171 4.660 0.008 0.000 0.335 111 W C 0.606 177.097 176.519 -0.047 0.000 1.110 111 W CA -0.736 56.535 57.345 -0.122 0.000 1.230 111 W CB 1.907 31.275 29.460 -0.154 0.000 1.405 111 W HN 0.717 nan 8.180 nan 0.000 0.493 112 G N 0.846 109.760 108.800 0.190 0.000 2.616 112 G HA2 0.141 4.107 3.960 0.010 0.000 0.268 112 G HA3 0.141 4.107 3.960 0.010 0.000 0.268 112 G C 0.333 175.416 174.900 0.304 0.000 1.213 112 G CA -0.368 44.839 45.100 0.178 0.000 0.926 112 G HN 0.651 nan 8.290 nan 0.000 0.523 113 Q N -0.434 119.492 119.800 0.211 0.000 2.224 113 Q HA 0.244 4.590 4.340 0.010 0.000 0.203 113 Q C 1.191 177.313 176.000 0.204 0.000 0.970 113 Q CA 0.885 56.811 55.803 0.205 0.000 0.865 113 Q CB 0.088 28.898 28.738 0.119 0.000 0.922 113 Q HN 1.016 nan 8.270 nan 0.000 0.445 114 G N 0.049 108.894 108.800 0.076 0.000 2.742 114 G HA2 -0.107 3.859 3.960 0.010 0.000 0.686 114 G HA3 -0.107 3.859 3.960 0.010 0.000 0.686 114 G C -0.984 173.857 174.900 -0.098 0.000 1.220 114 G CA -0.448 44.464 45.100 -0.312 0.000 0.783 114 G HN -0.029 nan 8.290 nan 0.000 0.646 115 T N 0.418 114.944 114.554 -0.047 0.000 2.841 115 T HA 0.586 4.942 4.350 0.010 0.000 0.285 115 T C 0.041 174.757 174.700 0.027 0.000 0.991 115 T CA -0.312 61.802 62.100 0.023 0.000 0.966 115 T CB 1.552 70.462 68.868 0.070 0.000 0.962 115 T HN 0.926 nan 8.240 nan 0.000 0.438 116 Q N 3.278 123.086 119.800 0.015 0.000 2.288 116 Q HA 0.552 4.898 4.340 0.010 0.000 0.254 116 Q C -1.295 174.726 176.000 0.035 0.000 0.932 116 Q CA -0.163 55.664 55.803 0.040 0.000 0.902 116 Q CB 0.946 29.697 28.738 0.023 0.000 1.203 116 Q HN 0.508 nan 8.270 nan 0.000 0.415 117 V N 4.058 124.026 119.914 0.091 0.000 2.531 117 V HA 0.557 4.683 4.120 0.010 0.000 0.301 117 V C -0.756 175.379 176.094 0.068 0.000 1.034 117 V CA -0.622 61.693 62.300 0.024 0.000 0.865 117 V CB 2.259 34.040 31.823 -0.070 0.000 0.995 117 V HN 0.913 nan 8.190 nan 0.000 0.424 118 T N 4.209 118.778 114.554 0.026 0.000 2.841 118 T HA 0.576 4.932 4.350 0.010 0.000 0.285 118 T C -0.649 174.064 174.700 0.022 0.000 0.991 118 T CA -0.437 61.684 62.100 0.035 0.000 0.966 118 T CB 1.648 70.531 68.868 0.024 0.000 0.962 118 T HN 0.316 nan 8.240 nan 0.000 0.438 119 V N 3.388 123.324 119.914 0.037 0.000 2.326 119 V HA 0.382 4.508 4.120 0.010 0.000 0.281 119 V C 0.200 176.309 176.094 0.026 0.000 1.015 119 V CA -0.881 61.436 62.300 0.028 0.000 0.823 119 V CB 1.359 33.209 31.823 0.045 0.000 1.009 119 V HN 0.993 nan 8.190 nan 0.000 0.436 120 S N 3.227 118.937 115.700 0.016 0.000 2.565 120 S HA 0.442 4.918 4.470 0.010 0.000 0.274 120 S C 0.636 175.244 174.600 0.014 0.000 1.309 120 S CA -0.500 57.709 58.200 0.014 0.000 1.043 120 S CB 1.324 64.529 63.200 0.009 0.000 0.939 120 S HN 0.962 nan 8.310 nan 0.000 0.504 121 S N 0.000 115.708 115.700 0.014 0.000 2.498 121 S HA 0.000 4.476 4.470 0.010 0.000 0.327 121 S CA 0.000 58.207 58.200 0.012 0.000 1.107 121 S CB 0.000 63.207 63.200 0.012 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517