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 2p8o_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.115 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 17 V N 6.091 126.009 119.914 0.007 0.000 2.498 17 V HA 0.341 4.463 4.120 0.003 0.000 0.279 17 V C 0.626 176.723 176.094 0.005 0.000 1.048 17 V CA -0.072 62.238 62.300 0.016 0.000 0.967 17 V CB 1.117 32.957 31.823 0.028 0.000 0.988 17 V HN 0.954 nan 8.190 nan 0.000 0.473 18 N N 2.766 121.471 118.700 0.007 0.000 2.776 18 N HA -0.143 4.599 4.740 0.003 0.000 0.250 18 N C 0.448 175.956 175.510 -0.002 0.000 1.112 18 N CA 1.164 54.217 53.050 0.005 0.000 0.733 18 N CB -1.010 37.480 38.487 0.006 0.000 1.097 18 N HN 0.942 nan 8.380 nan 0.000 0.558 19 G N -0.243 108.551 108.800 -0.010 0.000 2.531 19 G HA2 0.580 4.541 3.960 0.003 0.000 0.253 19 G HA3 0.580 4.541 3.960 0.003 0.000 0.253 19 G C -0.035 174.862 174.900 -0.005 0.000 1.439 19 G CA 0.246 45.336 45.100 -0.017 0.000 1.056 19 G HN 0.409 nan 8.290 nan 0.000 0.555 20 E N -1.619 118.579 120.200 -0.003 0.000 2.445 20 E HA 0.345 4.697 4.350 0.003 0.000 0.279 20 E C -1.183 175.432 176.600 0.024 0.000 1.018 20 E CA -0.794 55.615 56.400 0.014 0.000 0.816 20 E CB 1.425 31.141 29.700 0.026 0.000 1.356 20 E HN 0.387 nan 8.360 nan 0.000 0.462 21 E N 0.540 120.769 120.200 0.048 0.000 2.384 21 E HA 0.319 4.671 4.350 0.003 0.000 0.266 21 E C -0.597 176.087 176.600 0.140 0.000 1.012 21 E CA -0.086 56.373 56.400 0.098 0.000 0.901 21 E CB 0.810 30.593 29.700 0.138 0.000 0.967 21 E HN 0.535 nan 8.360 nan 0.000 0.435 22 A N 3.492 126.438 122.820 0.211 0.000 2.332 22 A HA 0.234 4.556 4.320 0.003 0.000 0.258 22 A C -0.254 177.365 177.584 0.058 0.000 1.087 22 A CA -0.642 51.520 52.037 0.209 0.000 0.802 22 A CB 0.752 19.949 19.000 0.328 0.000 1.042 22 A HN 0.510 nan 8.150 nan 0.000 0.489 23 V N 3.198 123.058 119.914 -0.090 0.000 2.540 23 V HA 0.080 4.202 4.120 0.003 0.000 0.297 23 V C -1.977 173.881 176.094 -0.393 0.000 1.024 23 V CA -0.486 61.665 62.300 -0.249 0.000 1.105 23 V CB 0.253 31.922 31.823 -0.257 0.000 0.938 23 V HN 0.736 nan 8.190 nan 0.000 0.482 24 P HA 0.190 nan 4.420 nan 0.000 0.264 24 P C 0.935 178.008 177.300 -0.377 0.000 1.193 24 P CA 1.318 63.925 63.100 -0.821 0.000 0.763 24 P CB 0.544 31.642 31.700 -1.002 0.000 0.810 25 G N 2.736 111.408 108.800 -0.213 0.000 2.168 25 G HA2 -0.314 3.647 3.960 0.003 0.000 0.263 25 G HA3 -0.314 3.647 3.960 0.003 0.000 0.263 25 G C 1.008 175.728 174.900 -0.300 0.000 0.977 25 G CA 0.612 45.603 45.100 -0.180 0.000 0.659 25 G HN 0.606 nan 8.290 nan 0.000 0.533 26 S N -1.775 113.668 115.700 -0.429 0.000 2.603 26 S HA 0.223 4.695 4.470 0.003 0.000 0.220 26 S C 0.588 174.540 174.600 -1.080 0.000 0.967 26 S CA 0.405 58.182 58.200 -0.705 0.000 0.920 26 S CB -0.226 62.495 63.200 -0.799 0.000 0.773 26 S HN 0.609 nan 8.310 nan 0.000 0.529 27 W N 2.296 123.292 121.300 -0.506 0.000 2.165 27 W HA 0.432 5.093 4.660 0.003 0.000 0.288 27 W C -2.265 173.666 176.519 -0.981 0.000 0.900 27 W CA -2.095 54.703 57.345 -0.910 0.000 1.914 27 W CB 1.115 30.195 29.460 -0.634 0.000 2.091 27 W HN 0.094 nan 8.180 nan 0.000 0.399 28 P HA -0.135 nan 4.420 nan 0.000 0.237 28 P C 0.801 177.977 177.300 -0.206 0.000 1.178 28 P CA 1.148 64.022 63.100 -0.375 0.000 0.766 28 P CB 0.003 31.528 31.700 -0.292 0.000 0.876 29 W N -0.139 121.180 121.300 0.033 0.000 2.863 29 W HA 0.293 4.955 4.660 0.002 0.000 0.258 29 W C 0.759 177.325 176.519 0.078 0.000 1.298 29 W CA -0.386 56.976 57.345 0.027 0.000 1.451 29 W CB -1.484 27.997 29.460 0.036 0.000 1.107 29 W HN -0.137 nan 8.180 nan 0.000 0.641 30 Q N 2.947 122.744 119.800 -0.004 0.000 2.289 30 Q HA 0.307 4.649 4.340 0.003 0.000 0.273 30 Q C -0.173 175.953 176.000 0.209 0.000 1.029 30 Q CA -0.147 55.730 55.803 0.122 0.000 0.896 30 Q CB 1.004 29.724 28.738 -0.031 0.000 1.182 30 Q HN 0.238 nan 8.270 nan 0.000 0.385 31 V N 0.896 120.958 119.914 0.246 0.000 3.046 31 V HA 0.806 4.928 4.120 0.003 0.000 0.316 31 V C -0.547 175.711 176.094 0.272 0.000 1.104 31 V CA -0.809 61.630 62.300 0.230 0.000 1.006 31 V CB 1.941 33.849 31.823 0.141 0.000 1.058 31 V HN 0.728 nan 8.190 nan 0.000 0.440 32 S N 2.034 117.798 115.700 0.106 0.000 2.437 32 S HA 0.692 5.164 4.470 0.003 0.000 0.305 32 S C -0.678 173.824 174.600 -0.164 0.000 1.109 32 S CA -0.720 57.475 58.200 -0.009 0.000 1.099 32 S CB 0.397 63.406 63.200 -0.318 0.000 1.004 32 S HN 0.740 nan 8.310 nan 0.000 0.475 33 L N 4.915 125.901 121.223 -0.394 0.000 2.264 33 L HA 0.498 4.840 4.340 0.003 0.000 0.289 33 L C 0.123 176.522 176.870 -0.786 0.000 1.044 33 L CA -0.422 54.064 54.840 -0.590 0.000 0.807 33 L CB 1.164 42.742 42.059 -0.802 0.000 1.192 33 L HN 0.642 nan 8.230 nan 0.000 0.425 34 Q N 1.639 121.267 119.800 -0.286 0.000 2.365 34 Q HA 0.296 4.638 4.340 0.003 0.000 0.269 34 Q C -0.952 175.223 176.000 0.292 0.000 1.061 34 Q CA -0.984 54.811 55.803 -0.013 0.000 0.816 34 Q CB 2.747 31.466 28.738 -0.031 0.000 1.325 34 Q HN 0.643 nan 8.270 nan 0.000 0.446 35 D N 0.175 120.838 120.400 0.439 0.000 2.440 35 D HA 0.009 4.651 4.640 0.003 0.000 0.269 35 D C 0.600 176.992 176.300 0.153 0.000 1.249 35 D CA -0.430 53.741 54.000 0.284 0.000 1.055 35 D CB 0.589 41.497 40.800 0.179 0.000 1.104 35 D HN 0.532 nan 8.370 nan 0.000 0.561 36 K N -1.791 118.661 120.400 0.088 0.000 2.362 36 K HA -0.098 4.224 4.320 0.003 0.000 0.200 36 K C 1.395 178.028 176.600 0.055 0.000 1.046 36 K CA 1.308 57.629 56.287 0.056 0.000 0.952 36 K CB -0.630 31.887 32.500 0.028 0.000 0.753 36 K HN 0.509 nan 8.250 nan 0.000 0.466 37 T N -2.851 111.746 114.554 0.072 0.000 3.148 37 T HA 0.222 4.574 4.350 0.003 0.000 0.253 37 T C 1.395 176.152 174.700 0.095 0.000 1.134 37 T CA 0.198 62.338 62.100 0.066 0.000 1.051 37 T CB 0.019 68.919 68.868 0.052 0.000 0.959 37 T HN 0.484 nan 8.240 nan 0.000 0.525 38 G N 0.991 109.857 108.800 0.110 0.000 2.143 38 G HA2 -0.237 3.724 3.960 0.003 0.000 0.249 38 G HA3 -0.237 3.724 3.960 0.003 0.000 0.249 38 G C -0.206 174.773 174.900 0.131 0.000 0.981 38 G CA -0.070 45.083 45.100 0.088 0.000 0.665 38 G HN 0.668 nan 8.290 nan 0.000 0.528 39 F N 2.611 122.591 119.950 0.051 0.000 2.472 39 F HA 0.587 5.116 4.527 0.003 0.000 0.364 39 F C 0.874 176.747 175.800 0.122 0.000 1.090 39 F CA -1.187 56.860 58.000 0.078 0.000 1.188 39 F CB 0.344 39.394 39.000 0.083 0.000 1.105 39 F HN 0.319 nan 8.300 nan 0.000 0.536 40 H N 7.021 125.738 119.070 -0.589 0.000 2.975 40 H HA 0.157 4.714 4.556 0.002 0.000 0.303 40 H C 0.069 175.002 175.328 -0.657 0.000 1.023 40 H CA 0.470 56.179 56.048 -0.566 0.000 1.473 40 H CB 0.261 29.697 29.762 -0.543 0.000 1.498 40 H HN 0.615 nan 8.280 nan 0.000 0.549 41 F N 1.076 120.545 119.950 -0.802 0.000 2.789 41 F HA 0.425 4.953 4.527 0.003 0.000 0.320 41 F C -0.297 175.238 175.800 -0.441 0.000 1.079 41 F CA -0.720 56.998 58.000 -0.469 0.000 1.205 41 F CB -0.035 38.934 39.000 -0.052 0.000 1.046 41 F HN 0.417 nan 8.300 nan 0.000 0.586 42 c N 0.542 118.505 118.600 -1.061 0.000 3.288 42 c HA 0.805 5.376 4.570 0.003 0.000 0.318 42 c C 0.680 174.527 174.090 -0.406 0.000 1.356 42 c CA -0.501 55.510 56.329 -0.529 0.000 1.359 42 c CB 1.209 43.496 42.510 -0.372 0.000 1.688 42 c HN 0.666 nan 8.230 nan 0.000 0.467 43 G N -0.182 108.580 108.800 -0.063 0.000 2.613 43 G HA2 0.812 4.774 3.960 0.003 0.000 0.303 43 G HA3 0.812 4.774 3.960 0.003 0.000 0.303 43 G C -0.339 174.567 174.900 0.009 0.000 1.312 43 G CA 0.169 45.320 45.100 0.084 0.000 1.036 43 G HN 1.400 nan 8.290 nan 0.000 0.513 44 G N -1.903 106.942 108.800 0.075 0.000 2.559 44 G HA2 0.528 4.490 3.960 0.003 0.000 0.291 44 G HA3 0.528 4.490 3.960 0.003 0.000 0.291 44 G C -1.413 173.573 174.900 0.144 0.000 1.424 44 G CA -0.299 44.844 45.100 0.072 0.000 0.786 44 G HN 0.891 nan 8.290 nan 0.000 0.485 45 S N -0.387 115.403 115.700 0.150 0.000 2.594 45 S HA 0.533 5.005 4.470 0.003 0.000 0.296 45 S C -0.278 174.448 174.600 0.210 0.000 1.124 45 S CA -0.523 57.811 58.200 0.224 0.000 1.011 45 S CB 1.465 64.757 63.200 0.154 0.000 1.016 45 S HN 0.576 nan 8.310 nan 0.000 0.485 46 L N 3.606 124.994 121.223 0.274 0.000 2.410 46 L HA 0.312 4.653 4.340 0.003 0.000 0.273 46 L C 1.276 178.289 176.870 0.239 0.000 1.152 46 L CA 0.043 55.050 54.840 0.279 0.000 0.855 46 L CB 0.252 42.508 42.059 0.329 0.000 1.129 46 L HN 0.783 nan 8.230 nan 0.000 0.463 47 I N -0.223 120.485 120.570 0.229 0.000 4.057 47 I HA 0.290 4.461 4.170 0.003 0.000 0.334 47 I C 0.412 176.662 176.117 0.222 0.000 1.308 47 I CA -0.203 61.190 61.300 0.155 0.000 1.125 47 I CB -0.113 37.928 38.000 0.069 0.000 1.034 47 I HN 0.830 nan 8.210 nan 0.000 0.401 48 N N 0.310 119.216 118.700 0.342 0.000 3.373 48 N HA 0.083 4.825 4.740 0.003 0.000 0.275 48 N C -0.712 174.950 175.510 0.253 0.000 1.489 48 N CA -0.548 52.698 53.050 0.326 0.000 0.872 48 N CB 0.704 39.300 38.487 0.182 0.000 1.555 48 N HN -0.160 nan 8.380 nan 0.000 0.500 49 E N -0.234 119.846 120.200 -0.199 0.000 2.418 49 E HA 0.078 4.430 4.350 0.003 0.000 0.197 49 E C 0.404 176.964 176.600 -0.066 0.000 1.026 49 E CA 0.878 57.041 56.400 -0.395 0.000 0.862 49 E CB -0.131 29.194 29.700 -0.624 0.000 0.799 49 E HN 0.367 nan 8.360 nan 0.000 0.518 50 N N -1.194 117.534 118.700 0.046 0.000 2.171 50 N HA 0.074 4.815 4.740 0.003 0.000 0.212 50 N C -0.874 174.503 175.510 -0.222 0.000 1.184 50 N CA 0.139 53.142 53.050 -0.079 0.000 0.888 50 N CB 0.652 39.085 38.487 -0.091 0.000 1.038 50 N HN 0.070 nan 8.380 nan 0.000 0.517 51 W N 0.577 121.907 121.300 0.050 0.000 3.129 51 W HA 0.505 5.167 4.660 0.003 0.000 0.333 51 W C -0.771 175.796 176.519 0.080 0.000 1.141 51 W CA -0.530 56.847 57.345 0.053 0.000 1.224 51 W CB 1.255 30.725 29.460 0.016 0.000 1.393 51 W HN -0.434 nan 8.180 nan 0.000 0.499 52 V N 3.876 123.976 119.914 0.310 0.000 2.604 52 V HA 0.595 4.717 4.120 0.003 0.000 0.305 52 V C -0.344 175.871 176.094 0.202 0.000 1.043 52 V CA -1.177 61.254 62.300 0.219 0.000 0.888 52 V CB 1.571 33.483 31.823 0.148 0.000 0.995 52 V HN 0.370 nan 8.190 nan 0.000 0.429 53 V N 1.936 121.935 119.914 0.141 0.000 2.427 53 V HA 0.937 5.058 4.120 0.003 0.000 0.286 53 V C -0.293 175.836 176.094 0.058 0.000 1.034 53 V CA 0.175 62.531 62.300 0.092 0.000 0.893 53 V CB 1.390 33.241 31.823 0.047 0.000 0.982 53 V HN 0.952 nan 8.190 nan 0.000 0.452 54 T N 3.016 117.589 114.554 0.032 0.000 2.654 54 T HA 0.794 5.146 4.350 0.003 0.000 0.289 54 T C -0.314 174.356 174.700 -0.051 0.000 1.062 54 T CA 0.008 62.102 62.100 -0.011 0.000 1.041 54 T CB 1.665 70.519 68.868 -0.022 0.000 1.417 54 T HN 1.626 nan 8.240 nan 0.000 0.510 55 A N 0.451 123.201 122.820 -0.117 0.000 2.327 55 A HA 0.723 5.045 4.320 0.003 0.000 0.283 55 A C 1.445 178.872 177.584 -0.263 0.000 1.127 55 A CA 0.231 52.159 52.037 -0.180 0.000 0.810 55 A CB 0.303 19.132 19.000 -0.286 0.000 1.066 55 A HN 1.163 nan 8.150 nan 0.000 0.492 56 A N 1.167 123.785 122.820 -0.336 0.000 1.933 56 A HA -0.142 4.180 4.320 0.003 0.000 0.218 56 A C 1.751 179.069 177.584 -0.442 0.000 1.175 56 A CA 1.708 53.429 52.037 -0.527 0.000 0.628 56 A CB -0.962 17.350 19.000 -1.147 0.000 0.814 56 A HN 1.086 nan 8.150 nan 0.000 0.444 57 H N -1.831 117.055 119.070 -0.307 0.000 2.561 57 H HA -0.034 4.524 4.556 0.003 0.000 0.278 57 H C 1.584 176.930 175.328 0.029 0.000 1.014 57 H CA 1.177 57.207 56.048 -0.031 0.000 1.211 57 H CB -0.818 29.006 29.762 0.103 0.000 1.365 57 H HN 0.403 nan 8.280 nan 0.000 0.594 58 c N 1.014 119.397 118.600 -0.361 0.000 2.437 58 c HA 0.122 4.693 4.570 0.003 0.000 0.283 58 c C 2.076 176.207 174.090 0.067 0.000 1.424 58 c CA 0.932 57.206 56.329 -0.092 0.000 1.782 58 c CB -1.209 41.269 42.510 -0.053 0.000 1.833 58 c HN 0.925 nan 8.230 nan 0.000 0.532 59 G N 0.799 109.603 108.800 0.007 0.000 2.225 59 G HA2 -0.233 3.729 3.960 0.003 0.000 0.267 59 G HA3 -0.233 3.729 3.960 0.003 0.000 0.267 59 G C 0.125 175.035 174.900 0.016 0.000 1.024 59 G CA 0.367 45.472 45.100 0.009 0.000 0.784 59 G HN 0.434 nan 8.290 nan 0.000 0.507 60 V N 1.014 120.983 119.914 0.092 0.000 2.788 60 V HA 0.442 4.564 4.120 0.003 0.000 0.307 60 V C 1.271 177.398 176.094 0.055 0.000 1.069 60 V CA 0.983 63.367 62.300 0.141 0.000 1.173 60 V CB 0.880 32.794 31.823 0.151 0.000 0.925 60 V HN 0.959 nan 8.190 nan 0.000 0.492 61 T N -0.181 114.402 114.554 0.048 0.000 2.926 61 T HA 0.355 4.706 4.350 0.003 0.000 0.289 61 T C 0.927 175.640 174.700 0.021 0.000 1.054 61 T CA 0.057 62.165 62.100 0.013 0.000 1.015 61 T CB 1.655 70.515 68.868 -0.012 0.000 1.167 61 T HN 0.784 nan 8.240 nan 0.000 0.526 62 T N -1.341 113.212 114.554 -0.003 0.000 3.163 62 T HA 0.047 4.399 4.350 0.003 0.000 0.260 62 T C 1.519 176.221 174.700 0.003 0.000 1.156 62 T CA 0.514 62.610 62.100 -0.006 0.000 1.072 62 T CB -0.614 68.239 68.868 -0.026 0.000 0.937 62 T HN 0.480 nan 8.240 nan 0.000 0.528 63 S N 1.236 116.942 115.700 0.009 0.000 2.558 63 S HA 0.112 4.584 4.470 0.003 0.000 0.217 63 S C 0.452 175.076 174.600 0.040 0.000 0.975 63 S CA -0.253 57.955 58.200 0.014 0.000 0.912 63 S CB -0.039 63.162 63.200 0.002 0.000 0.776 63 S HN 0.596 nan 8.310 nan 0.000 0.526 64 D N 1.197 121.639 120.400 0.070 0.000 2.387 64 D HA 0.411 5.053 4.640 0.003 0.000 0.251 64 D C -0.274 176.074 176.300 0.079 0.000 1.141 64 D CA -0.087 53.992 54.000 0.131 0.000 0.987 64 D CB 1.325 42.285 40.800 0.265 0.000 1.116 64 D HN -0.090 nan 8.370 nan 0.000 0.491 65 V N 0.820 120.776 119.914 0.070 0.000 2.656 65 V HA 0.223 4.345 4.120 0.003 0.000 0.307 65 V C 0.037 176.124 176.094 -0.012 0.000 1.051 65 V CA -0.925 61.389 62.300 0.022 0.000 0.893 65 V CB 2.166 33.998 31.823 0.015 0.000 0.999 65 V HN 0.230 nan 8.190 nan 0.000 0.426 66 V N 5.057 124.966 119.914 -0.008 0.000 2.406 66 V HA 0.344 4.465 4.120 0.003 0.000 0.272 66 V C -0.093 175.998 176.094 -0.005 0.000 1.043 66 V CA -0.288 62.005 62.300 -0.012 0.000 0.915 66 V CB 1.635 33.467 31.823 0.016 0.000 0.988 66 V HN 0.625 nan 8.190 nan 0.000 0.466 67 V N 5.311 125.212 119.914 -0.021 0.000 2.334 67 V HA 0.722 4.843 4.120 0.003 0.000 0.281 67 V C 0.436 176.546 176.094 0.027 0.000 1.016 67 V CA -0.447 61.843 62.300 -0.018 0.000 0.832 67 V CB 1.334 33.111 31.823 -0.078 0.000 0.999 67 V HN 0.950 nan 8.190 nan 0.000 0.439 68 A N 3.382 126.236 122.820 0.056 0.000 2.306 68 A HA 0.793 5.115 4.320 0.003 0.000 0.330 68 A C 1.157 178.792 177.584 0.084 0.000 1.146 68 A CA 0.125 52.217 52.037 0.092 0.000 0.827 68 A CB 1.028 20.095 19.000 0.112 0.000 1.178 68 A HN 2.014 nan 8.150 nan 0.000 0.490 69 G N -0.040 108.818 108.800 0.096 0.000 2.148 69 G HA2 -0.212 3.750 3.960 0.003 0.000 0.254 69 G HA3 -0.212 3.750 3.960 0.003 0.000 0.254 69 G C 0.087 175.059 174.900 0.121 0.000 0.981 69 G CA 0.667 45.817 45.100 0.084 0.000 0.670 69 G HN 1.089 nan 8.290 nan 0.000 0.528 70 E N -1.043 119.263 120.200 0.177 0.000 2.266 70 E HA 0.696 5.047 4.350 0.003 0.000 0.277 70 E C 0.678 177.535 176.600 0.430 0.000 1.018 70 E CA -0.936 55.590 56.400 0.209 0.000 0.840 70 E CB 0.545 30.273 29.700 0.047 0.000 1.082 70 E HN 0.232 nan 8.360 nan 0.000 0.395 71 F N 2.704 122.790 119.950 0.226 0.000 2.532 71 F HA 0.288 4.816 4.527 0.002 0.000 0.276 71 F C -0.003 175.998 175.800 0.336 0.000 0.911 71 F CA -0.031 58.123 58.000 0.258 0.000 1.196 71 F CB 0.575 39.636 39.000 0.101 0.000 1.087 71 F HN 0.420 nan 8.300 nan 0.000 0.775 72 D N 1.204 121.564 120.400 -0.068 0.000 2.427 72 D HA 0.189 4.831 4.640 0.003 0.000 0.226 72 D C 0.251 176.491 176.300 -0.101 0.000 1.076 72 D CA -0.014 53.868 54.000 -0.196 0.000 0.849 72 D CB 1.511 42.274 40.800 -0.063 0.000 1.052 72 D HN 0.411 nan 8.370 nan 0.000 0.515 73 Q N 1.832 121.523 119.800 -0.182 0.000 2.472 73 Q HA 0.070 4.412 4.340 0.003 0.000 0.208 73 Q C 1.486 177.396 176.000 -0.150 0.000 0.958 73 Q CA 0.386 56.035 55.803 -0.258 0.000 0.932 73 Q CB 0.561 29.006 28.738 -0.488 0.000 1.007 73 Q HN 0.535 nan 8.270 nan 0.000 0.508 74 G N 0.188 108.928 108.800 -0.101 0.000 3.042 74 G HA2 -0.014 3.947 3.960 0.003 0.000 0.212 74 G HA3 -0.014 3.947 3.960 0.003 0.000 0.212 74 G C 0.278 175.160 174.900 -0.030 0.000 1.166 74 G CA -0.132 44.934 45.100 -0.057 0.000 0.767 74 G HN 0.123 nan 8.290 nan 0.000 0.546 75 S N 0.063 115.750 115.700 -0.022 0.000 2.508 75 S HA 0.427 4.899 4.470 0.003 0.000 0.284 75 S C 1.332 175.933 174.600 0.001 0.000 1.192 75 S CA 0.143 58.347 58.200 0.007 0.000 1.070 75 S CB 1.456 64.681 63.200 0.042 0.000 1.004 75 S HN 0.247 nan 8.310 nan 0.000 0.493 76 S N 2.220 117.924 115.700 0.006 0.000 2.540 76 S HA 0.073 4.545 4.470 0.003 0.000 0.218 76 S C 1.092 175.699 174.600 0.012 0.000 0.977 76 S CA 0.234 58.437 58.200 0.004 0.000 0.918 76 S CB -0.071 63.130 63.200 0.002 0.000 0.806 76 S HN 0.769 nan 8.310 nan 0.000 0.496 77 S N 0.344 116.057 115.700 0.021 0.000 2.557 77 S HA 0.274 4.746 4.470 0.003 0.000 0.223 77 S C 0.036 174.654 174.600 0.029 0.000 0.969 77 S CA -0.629 57.584 58.200 0.023 0.000 0.927 77 S CB -0.235 62.980 63.200 0.024 0.000 0.806 77 S HN 0.522 nan 8.310 nan 0.000 0.489 78 E N 1.595 121.817 120.200 0.036 0.000 2.343 78 E HA 0.268 4.620 4.350 0.003 0.000 0.269 78 E C -0.825 175.794 176.600 0.032 0.000 1.047 78 E CA -0.415 56.013 56.400 0.045 0.000 0.874 78 E CB 0.667 30.409 29.700 0.070 0.000 1.033 78 E HN 0.252 nan 8.360 nan 0.000 0.409 79 K N 3.304 123.723 120.400 0.032 0.000 2.150 79 K HA 0.208 4.530 4.320 0.003 0.000 0.261 79 K C 0.001 176.621 176.600 0.033 0.000 1.127 79 K CA -0.058 56.245 56.287 0.027 0.000 0.989 79 K CB -0.411 32.103 32.500 0.023 0.000 1.475 79 K HN 0.385 nan 8.250 nan 0.000 0.391 80 I N -1.731 118.856 120.570 0.029 0.000 2.783 80 I HA 0.307 4.479 4.170 0.003 0.000 0.312 80 I C -0.534 175.601 176.117 0.029 0.000 0.988 80 I CA -1.078 60.241 61.300 0.031 0.000 1.182 80 I CB 1.228 39.237 38.000 0.015 0.000 1.368 80 I HN 0.308 nan 8.210 nan 0.000 0.511 81 Q N 2.889 122.711 119.800 0.036 0.000 2.341 81 Q HA 0.418 4.759 4.340 0.003 0.000 0.268 81 Q C -1.368 174.648 176.000 0.026 0.000 1.013 81 Q CA -0.705 55.120 55.803 0.036 0.000 0.798 81 Q CB 2.296 31.069 28.738 0.057 0.000 1.253 81 Q HN 0.491 nan 8.270 nan 0.000 0.457 82 K N 3.339 123.748 120.400 0.014 0.000 2.263 82 K HA 0.378 4.700 4.320 0.003 0.000 0.282 82 K C -0.846 175.759 176.600 0.009 0.000 1.089 82 K CA -0.143 56.148 56.287 0.006 0.000 0.907 82 K CB 0.665 33.165 32.500 -0.000 0.000 1.148 82 K HN 0.387 nan 8.250 nan 0.000 0.470 83 L N 3.826 125.056 121.223 0.010 0.000 2.305 83 L HA 0.357 4.698 4.340 0.003 0.000 0.284 83 L C 0.105 176.974 176.870 -0.001 0.000 1.013 83 L CA -0.851 53.993 54.840 0.007 0.000 0.819 83 L CB 1.315 43.385 42.059 0.018 0.000 1.227 83 L HN 0.368 nan 8.230 nan 0.000 0.417 84 K N 3.359 123.754 120.400 -0.008 0.000 2.319 84 K HA 0.380 4.701 4.320 0.003 0.000 0.265 84 K C -0.558 176.027 176.600 -0.025 0.000 1.000 84 K CA -0.059 56.221 56.287 -0.012 0.000 0.943 84 K CB 1.004 33.495 32.500 -0.015 0.000 0.950 84 K HN 0.449 nan 8.250 nan 0.000 0.485 85 I N 2.275 122.832 120.570 -0.022 0.000 2.330 85 I HA 0.087 4.259 4.170 0.003 0.000 0.289 85 I C 0.904 176.993 176.117 -0.047 0.000 1.001 85 I CA -0.166 61.114 61.300 -0.034 0.000 1.193 85 I CB 1.728 39.722 38.000 -0.010 0.000 1.345 85 I HN 0.768 nan 8.210 nan 0.000 0.461 86 A N 5.949 128.725 122.820 -0.072 0.000 1.898 86 A HA 0.053 4.374 4.320 0.003 0.000 0.214 86 A C 0.920 178.458 177.584 -0.076 0.000 1.183 86 A CA 1.192 53.187 52.037 -0.070 0.000 0.622 86 A CB 0.156 19.105 19.000 -0.085 0.000 0.824 86 A HN 0.704 nan 8.150 nan 0.000 0.444 87 K N -1.776 118.573 120.400 -0.085 0.000 2.568 87 K HA 0.512 4.834 4.320 0.003 0.000 0.273 87 K C -2.099 174.425 176.600 -0.126 0.000 0.951 87 K CA -0.554 55.641 56.287 -0.154 0.000 0.854 87 K CB 2.047 34.395 32.500 -0.253 0.000 1.424 87 K HN -0.081 nan 8.250 nan 0.000 0.427 88 V N 4.060 123.854 119.914 -0.199 0.000 2.334 88 V HA 0.449 4.571 4.120 0.003 0.000 0.281 88 V C -1.034 174.962 176.094 -0.162 0.000 1.016 88 V CA -0.481 61.777 62.300 -0.069 0.000 0.832 88 V CB 0.634 32.436 31.823 -0.034 0.000 0.999 88 V HN 0.575 nan 8.190 nan 0.000 0.439 89 F N 4.174 124.187 119.950 0.105 0.000 2.309 89 F HA 0.408 4.936 4.527 0.002 0.000 0.366 89 F C 0.622 176.470 175.800 0.079 0.000 1.104 89 F CA -0.471 57.598 58.000 0.116 0.000 1.179 89 F CB 0.893 40.009 39.000 0.193 0.000 1.437 89 F HN 0.345 nan 8.300 nan 0.000 0.528 90 K N 2.824 123.323 120.400 0.164 0.000 2.297 90 K HA 0.112 4.434 4.320 0.003 0.000 0.286 90 K C 0.271 176.955 176.600 0.140 0.000 1.053 90 K CA -0.624 55.728 56.287 0.107 0.000 0.940 90 K CB 0.492 33.032 32.500 0.066 0.000 1.019 90 K HN 0.384 nan 8.250 nan 0.000 0.475 91 N N 2.413 121.185 118.700 0.119 0.000 2.411 91 N HA -0.102 4.640 4.740 0.003 0.000 0.261 91 N C 0.787 176.390 175.510 0.156 0.000 1.248 91 N CA 0.511 53.639 53.050 0.130 0.000 0.885 91 N CB 0.983 39.534 38.487 0.106 0.000 1.062 91 N HN 0.728 nan 8.380 nan 0.000 0.471 92 S N 3.809 119.586 115.700 0.129 0.000 2.440 92 S HA -0.093 4.379 4.470 0.003 0.000 0.238 92 S C 1.228 175.894 174.600 0.110 0.000 1.010 92 S CA 0.769 59.038 58.200 0.115 0.000 0.972 92 S CB -0.043 63.209 63.200 0.087 0.000 0.774 92 S HN 0.571 nan 8.310 nan 0.000 0.501 93 K N 0.299 120.766 120.400 0.111 0.000 2.432 93 K HA 0.062 4.384 4.320 0.003 0.000 0.196 93 K C 0.281 176.957 176.600 0.126 0.000 1.038 93 K CA -0.063 56.281 56.287 0.094 0.000 0.986 93 K CB -0.454 32.093 32.500 0.079 0.000 0.782 93 K HN 0.613 nan 8.250 nan 0.000 0.485 94 Y N 3.175 123.501 120.300 0.043 0.000 2.805 94 Y HA -0.102 4.450 4.550 0.003 0.000 0.331 94 Y C 0.112 176.037 175.900 0.041 0.000 1.241 94 Y CA -0.413 57.715 58.100 0.048 0.000 1.546 94 Y CB 0.029 38.524 38.460 0.060 0.000 1.248 94 Y HN -0.059 nan 8.280 nan 0.000 0.559 95 N N 3.682 122.083 118.700 -0.498 0.000 2.511 95 N HA 0.105 4.847 4.740 0.003 0.000 0.249 95 N C -0.035 174.998 175.510 -0.795 0.000 0.971 95 N CA 0.063 52.814 53.050 -0.498 0.000 0.938 95 N CB 1.122 39.483 38.487 -0.210 0.000 1.131 95 N HN 0.696 nan 8.380 nan 0.000 0.505 96 S N 2.838 118.076 115.700 -0.771 0.000 2.507 96 S HA -0.056 4.416 4.470 0.003 0.000 0.235 96 S C 1.668 176.145 174.600 -0.205 0.000 0.988 96 S CA 0.351 58.255 58.200 -0.492 0.000 0.944 96 S CB 0.175 63.275 63.200 -0.167 0.000 0.762 96 S HN 0.475 nan 8.310 nan 0.000 0.526 97 L N 1.729 122.844 121.223 -0.180 0.000 2.249 97 L HA 0.078 4.420 4.340 0.003 0.000 0.207 97 L C 2.587 179.410 176.870 -0.079 0.000 1.090 97 L CA 1.482 56.265 54.840 -0.096 0.000 0.802 97 L CB -0.490 41.524 42.059 -0.075 0.000 0.947 97 L HN 0.533 nan 8.230 nan 0.000 0.453 98 T N -4.824 109.673 114.554 -0.096 0.000 3.010 98 T HA 0.198 4.550 4.350 0.003 0.000 0.257 98 T C 0.959 175.638 174.700 -0.036 0.000 1.020 98 T CA -0.112 61.954 62.100 -0.056 0.000 0.938 98 T CB 0.396 69.236 68.868 -0.047 0.000 1.049 98 T HN 0.034 nan 8.240 nan 0.000 0.522 99 I N 0.816 121.352 120.570 -0.057 0.000 5.740 99 I HA -0.218 3.954 4.170 0.003 0.000 0.126 99 I C 0.144 176.343 176.117 0.136 0.000 1.816 99 I CA 0.282 61.622 61.300 0.068 0.000 2.039 99 I CB -3.165 34.882 38.000 0.078 0.000 3.384 99 I HN 0.578 nan 8.210 nan 0.000 0.170 100 N N 2.598 121.327 118.700 0.048 0.000 2.525 100 N HA 0.130 4.872 4.740 0.003 0.000 0.271 100 N C 0.635 176.251 175.510 0.177 0.000 1.194 100 N CA -0.064 53.037 53.050 0.085 0.000 0.964 100 N CB 0.473 38.976 38.487 0.027 0.000 1.126 100 N HN 0.264 nan 8.380 nan 0.000 0.452 101 N N 1.713 120.512 118.700 0.165 0.000 2.738 101 N HA -0.197 4.544 4.740 0.003 0.000 0.249 101 N C -1.284 174.389 175.510 0.271 0.000 1.047 101 N CA 0.583 53.742 53.050 0.181 0.000 0.707 101 N CB -1.070 37.512 38.487 0.157 0.000 0.937 101 N HN 0.651 nan 8.380 nan 0.000 0.545 102 D N 1.274 121.815 120.400 0.234 0.000 2.608 102 D HA 0.395 5.037 4.640 0.003 0.000 0.224 102 D C -0.009 176.287 176.300 -0.006 0.000 1.123 102 D CA 0.055 54.141 54.000 0.143 0.000 1.030 102 D CB -0.227 40.715 40.800 0.236 0.000 1.093 102 D HN 0.511 nan 8.370 nan 0.000 0.497 103 I N 0.917 121.453 120.570 -0.058 0.000 2.692 103 I HA 0.347 4.518 4.170 0.003 0.000 0.293 103 I C -1.306 174.784 176.117 -0.044 0.000 1.200 103 I CA -0.299 60.978 61.300 -0.038 0.000 1.036 103 I CB 2.127 40.131 38.000 0.007 0.000 1.258 103 I HN -0.077 nan 8.210 nan 0.000 0.421 104 T N 7.350 121.891 114.554 -0.022 0.000 2.886 104 T HA 0.560 4.911 4.350 0.003 0.000 0.292 104 T C -0.846 173.920 174.700 0.110 0.000 1.012 104 T CA -0.431 61.692 62.100 0.040 0.000 0.982 104 T CB 1.719 70.588 68.868 0.001 0.000 1.018 104 T HN 0.350 nan 8.240 nan 0.000 0.451 105 L N 3.404 124.755 121.223 0.214 0.000 2.317 105 L HA 0.623 4.965 4.340 0.003 0.000 0.281 105 L C -0.807 176.318 176.870 0.425 0.000 1.024 105 L CA -0.881 54.154 54.840 0.325 0.000 0.810 105 L CB 1.212 43.478 42.059 0.344 0.000 1.240 105 L HN 0.389 nan 8.230 nan 0.000 0.427 106 L N 3.862 125.294 121.223 0.348 0.000 2.305 106 L HA 0.476 4.818 4.340 0.003 0.000 0.284 106 L C -0.220 176.661 176.870 0.017 0.000 1.013 106 L CA -0.540 54.418 54.840 0.197 0.000 0.819 106 L CB 1.550 43.670 42.059 0.102 0.000 1.227 106 L HN 0.492 nan 8.230 nan 0.000 0.417 107 K N 4.480 124.744 120.400 -0.226 0.000 2.248 107 K HA 0.506 4.827 4.320 0.003 0.000 0.281 107 K C -0.709 175.656 176.600 -0.391 0.000 1.054 107 K CA -0.547 55.264 56.287 -0.793 0.000 0.903 107 K CB 0.791 32.750 32.500 -0.902 0.000 1.077 107 K HN 0.538 nan 8.250 nan 0.000 0.474 108 L N 2.938 123.938 121.223 -0.373 0.000 2.417 108 L HA 0.073 4.415 4.340 0.003 0.000 0.268 108 L C 1.683 178.455 176.870 -0.163 0.000 1.158 108 L CA -0.244 54.486 54.840 -0.184 0.000 0.819 108 L CB 1.428 43.414 42.059 -0.122 0.000 1.112 108 L HN 0.786 nan 8.230 nan 0.000 0.458 109 S N 0.747 116.387 115.700 -0.099 0.000 2.368 109 S HA -0.056 4.415 4.470 0.003 0.000 0.224 109 S C 0.781 175.341 174.600 -0.065 0.000 1.029 109 S CA 1.058 59.213 58.200 -0.074 0.000 0.988 109 S CB 0.118 63.288 63.200 -0.048 0.000 0.838 109 S HN 0.771 nan 8.310 nan 0.000 0.462 110 T N 1.640 116.161 114.554 -0.056 0.000 2.861 110 T HA 0.713 5.064 4.350 0.003 0.000 0.287 110 T C -0.534 174.137 174.700 -0.048 0.000 1.003 110 T CA -0.252 61.821 62.100 -0.045 0.000 0.977 110 T CB 1.591 70.443 68.868 -0.026 0.000 0.996 110 T HN 0.436 nan 8.240 nan 0.000 0.448 111 A N 2.257 125.044 122.820 -0.055 0.000 2.531 111 A HA 0.580 4.901 4.320 0.003 0.000 0.236 111 A C 0.873 178.440 177.584 -0.029 0.000 1.062 111 A CA -0.221 51.778 52.037 -0.063 0.000 0.760 111 A CB -0.291 18.657 19.000 -0.087 0.000 0.995 111 A HN 1.131 nan 8.150 nan 0.000 0.501 112 A N 2.317 125.136 122.820 -0.001 0.000 2.483 112 A HA 0.476 4.798 4.320 0.003 0.000 0.238 112 A C 0.672 178.289 177.584 0.056 0.000 1.070 112 A CA 0.140 52.230 52.037 0.087 0.000 0.770 112 A CB -0.052 19.094 19.000 0.243 0.000 1.008 112 A HN 0.977 nan 8.150 nan 0.000 0.497 113 S N 1.778 117.557 115.700 0.130 0.000 2.410 113 S HA 0.469 4.940 4.470 0.003 0.000 0.304 113 S C -0.573 174.210 174.600 0.305 0.000 1.095 113 S CA -0.276 58.002 58.200 0.131 0.000 1.089 113 S CB -0.182 63.072 63.200 0.089 0.000 0.968 113 S HN 0.414 nan 8.310 nan 0.000 0.480 114 F N 3.260 123.235 119.950 0.042 0.000 2.471 114 F HA 0.446 4.973 4.527 0.001 0.000 0.353 114 F C 1.346 177.167 175.800 0.035 0.000 1.113 114 F CA -0.795 57.234 58.000 0.048 0.000 1.262 114 F CB 0.668 39.702 39.000 0.058 0.000 1.146 114 F HN 0.626 nan 8.300 nan 0.000 0.578 115 S N 1.982 117.768 115.700 0.144 0.000 2.880 115 S HA 0.300 4.771 4.470 0.003 0.000 0.308 115 S C 0.378 174.979 174.600 0.001 0.000 1.195 115 S CA -0.817 57.422 58.200 0.066 0.000 0.866 115 S CB 1.508 64.740 63.200 0.052 0.000 1.254 115 S HN 0.515 nan 8.310 nan 0.000 0.571 116 Q N 0.566 120.358 119.800 -0.014 0.000 2.170 116 Q HA -0.057 4.285 4.340 0.003 0.000 0.203 116 Q C 1.450 177.399 176.000 -0.086 0.000 0.976 116 Q CA 1.905 57.678 55.803 -0.050 0.000 0.858 116 Q CB -0.509 28.198 28.738 -0.051 0.000 0.907 116 Q HN 0.926 nan 8.270 nan 0.000 0.433 117 T N -3.669 110.843 114.554 -0.069 0.000 3.069 117 T HA 0.293 4.644 4.350 0.003 0.000 0.252 117 T C 0.240 174.886 174.700 -0.089 0.000 1.053 117 T CA -0.290 61.758 62.100 -0.087 0.000 0.964 117 T CB 0.488 69.330 68.868 -0.044 0.000 1.005 117 T HN -0.130 nan 8.240 nan 0.000 0.532 118 V N 2.450 122.302 119.914 -0.103 0.000 2.488 118 V HA 0.744 4.866 4.120 0.003 0.000 0.293 118 V C -0.492 175.315 176.094 -0.478 0.000 1.027 118 V CA -0.455 61.758 62.300 -0.144 0.000 0.862 118 V CB 1.222 33.059 31.823 0.024 0.000 1.008 118 V HN 0.698 nan 8.190 nan 0.000 0.428 119 S N 3.392 118.702 115.700 -0.649 0.000 2.661 119 S HA 0.925 5.397 4.470 0.003 0.000 0.268 119 S C -0.629 173.693 174.600 -0.464 0.000 1.162 119 S CA -0.295 57.228 58.200 -1.128 0.000 0.817 119 S CB 1.799 64.718 63.200 -0.468 0.000 1.141 119 S HN 1.437 nan 8.310 nan 0.000 0.477 120 A N 0.375 123.079 122.820 -0.194 0.000 2.303 120 A HA 0.806 5.127 4.320 0.003 0.000 0.317 120 A C 0.035 177.683 177.584 0.107 0.000 1.149 120 A CA -0.713 51.406 52.037 0.136 0.000 0.822 120 A CB 1.055 20.214 19.000 0.265 0.000 1.131 120 A HN 1.420 nan 8.150 nan 0.000 0.493 121 V N 1.380 121.213 119.914 -0.135 0.000 2.953 121 V HA 0.292 4.414 4.120 0.003 0.000 0.304 121 V C 0.325 176.205 176.094 -0.357 0.000 1.073 121 V CA -0.544 61.324 62.300 -0.720 0.000 1.064 121 V CB 0.846 31.937 31.823 -1.221 0.000 1.047 121 V HN 1.018 nan 8.190 nan 0.000 0.478 122 C N 5.800 124.891 119.300 -0.348 0.000 2.539 122 C HA 0.459 4.920 4.460 0.003 0.000 0.392 122 C C 0.273 175.162 174.990 -0.167 0.000 1.269 122 C CA -0.760 58.153 59.018 -0.176 0.000 2.250 122 C CB -0.226 27.448 27.740 -0.110 0.000 2.584 122 C HN 0.727 nan 8.230 nan 0.000 0.589 123 L N 4.058 125.222 121.223 -0.098 0.000 2.334 123 L HA 0.488 4.830 4.340 0.003 0.000 0.275 123 L C -1.542 175.314 176.870 -0.023 0.000 1.036 123 L CA -1.124 53.670 54.840 -0.077 0.000 0.807 123 L CB 0.802 42.820 42.059 -0.068 0.000 1.231 123 L HN 0.584 nan 8.230 nan 0.000 0.438 124 P HA 0.251 nan 4.420 nan 0.000 0.278 124 P C -0.824 176.515 177.300 0.065 0.000 1.258 124 P CA -0.537 62.631 63.100 0.114 0.000 0.811 124 P CB 1.087 32.932 31.700 0.242 0.000 1.063 125 S N -0.129 115.607 115.700 0.061 0.000 2.592 125 S HA 0.294 4.765 4.470 0.003 0.000 0.271 125 S C 1.564 176.184 174.600 0.033 0.000 1.326 125 S CA -0.003 58.211 58.200 0.024 0.000 1.024 125 S CB 0.922 64.121 63.200 -0.001 0.000 0.921 125 S HN 0.602 nan 8.310 nan 0.000 0.527 126 A N 2.158 124.987 122.820 0.015 0.000 2.024 126 A HA -0.095 4.227 4.320 0.003 0.000 0.220 126 A C 2.060 179.654 177.584 0.017 0.000 1.164 126 A CA 1.787 53.836 52.037 0.020 0.000 0.643 126 A CB -0.724 18.279 19.000 0.006 0.000 0.806 126 A HN 0.841 nan 8.150 nan 0.000 0.451 127 S N -0.443 115.255 115.700 -0.003 0.000 2.593 127 S HA 0.070 4.541 4.470 0.003 0.000 0.217 127 S C -0.028 174.539 174.600 -0.055 0.000 0.966 127 S CA -0.270 57.917 58.200 -0.022 0.000 0.914 127 S CB -0.263 62.920 63.200 -0.029 0.000 0.776 127 S HN 0.404 nan 8.310 nan 0.000 0.523 128 D N 2.849 123.211 120.400 -0.063 0.000 2.399 128 D HA 0.287 4.928 4.640 0.003 0.000 0.241 128 D C -0.613 175.502 176.300 -0.309 0.000 1.133 128 D CA 0.398 54.267 54.000 -0.218 0.000 0.890 128 D CB 0.699 41.354 40.800 -0.242 0.000 1.201 128 D HN 0.295 nan 8.370 nan 0.000 0.432 129 D N 0.711 120.822 120.400 -0.480 0.000 2.381 129 D HA 0.247 4.889 4.640 0.003 0.000 0.235 129 D C -1.290 174.661 176.300 -0.582 0.000 1.068 129 D CA -0.502 53.285 54.000 -0.355 0.000 0.832 129 D CB 0.148 40.829 40.800 -0.198 0.000 1.101 129 D HN 0.092 nan 8.370 nan 0.000 0.515 130 F N 2.813 122.758 119.950 -0.009 0.000 2.359 130 F HA 0.540 5.069 4.527 0.003 0.000 0.369 130 F C 0.739 176.536 175.800 -0.006 0.000 1.084 130 F CA -0.955 57.040 58.000 -0.008 0.000 1.096 130 F CB 1.339 40.332 39.000 -0.011 0.000 1.335 130 F HN 0.348 nan 8.300 nan 0.000 0.457 131 A N 2.075 124.955 122.820 0.100 0.000 2.351 131 A HA 0.731 5.053 4.320 0.003 0.000 0.257 131 A C 0.305 177.928 177.584 0.064 0.000 1.087 131 A CA -0.361 51.711 52.037 0.058 0.000 0.798 131 A CB 0.263 19.275 19.000 0.021 0.000 1.033 131 A HN 0.818 nan 8.150 nan 0.000 0.488 132 A N 0.128 122.974 122.820 0.044 0.000 2.498 132 A HA 0.483 4.805 4.320 0.003 0.000 0.239 132 A C 1.562 179.164 177.584 0.030 0.000 1.068 132 A CA 0.843 52.901 52.037 0.035 0.000 0.766 132 A CB -0.642 18.373 19.000 0.024 0.000 1.003 132 A HN 2.730 nan 8.150 nan 0.000 0.497 133 G N 1.452 110.269 108.800 0.028 0.000 2.234 133 G HA2 -0.209 3.753 3.960 0.003 0.000 0.235 133 G HA3 -0.209 3.753 3.960 0.003 0.000 0.235 133 G C 0.507 175.426 174.900 0.031 0.000 0.997 133 G CA 0.366 45.481 45.100 0.025 0.000 0.623 133 G HN 1.248 nan 8.290 nan 0.000 0.514 134 T N 2.594 117.174 114.554 0.044 0.000 2.902 134 T HA 0.454 4.806 4.350 0.003 0.000 0.301 134 T C 0.511 175.237 174.700 0.044 0.000 1.012 134 T CA 1.037 63.171 62.100 0.056 0.000 1.151 134 T CB 1.152 70.076 68.868 0.094 0.000 0.946 134 T HN 0.265 nan 8.240 nan 0.000 0.542 135 T N 3.687 118.266 114.554 0.041 0.000 2.806 135 T HA 0.441 4.793 4.350 0.003 0.000 0.290 135 T C 0.232 174.952 174.700 0.033 0.000 0.966 135 T CA -0.600 61.518 62.100 0.031 0.000 1.060 135 T CB 0.188 69.075 68.868 0.031 0.000 0.927 135 T HN 0.709 nan 8.240 nan 0.000 0.485 136 C N 2.367 121.673 119.300 0.011 0.000 3.017 136 C HA 0.870 5.332 4.460 0.003 0.000 0.380 136 C C -0.184 174.793 174.990 -0.021 0.000 1.583 136 C CA -0.652 58.363 59.018 -0.005 0.000 1.616 136 C CB 1.590 29.303 27.740 -0.045 0.000 2.145 136 C HN 0.614 nan 8.230 nan 0.000 0.466 137 V N 0.487 120.364 119.914 -0.061 0.000 2.709 137 V HA 0.678 4.799 4.120 0.003 0.000 0.308 137 V C -0.217 175.741 176.094 -0.227 0.000 1.062 137 V CA -0.107 62.112 62.300 -0.134 0.000 0.901 137 V CB 1.886 33.614 31.823 -0.159 0.000 1.003 137 V HN 0.961 nan 8.190 nan 0.000 0.425 138 T N 2.648 117.061 114.554 -0.236 0.000 2.908 138 T HA 0.807 5.159 4.350 0.003 0.000 0.290 138 T C -0.382 174.104 174.700 -0.357 0.000 1.034 138 T CA -0.060 61.886 62.100 -0.257 0.000 1.010 138 T CB 1.580 70.358 68.868 -0.150 0.000 1.068 138 T HN 1.039 nan 8.240 nan 0.000 0.481 139 T N 0.111 114.430 114.554 -0.391 0.000 2.906 139 T HA 0.924 5.276 4.350 0.003 0.000 0.295 139 T C 0.014 174.512 174.700 -0.337 0.000 1.075 139 T CA -0.280 61.538 62.100 -0.470 0.000 1.005 139 T CB 1.620 70.031 68.868 -0.762 0.000 1.136 139 T HN 1.241 nan 8.240 nan 0.000 0.498 140 G N -0.515 108.029 108.800 -0.427 0.000 2.337 140 G HA2 0.305 4.267 3.960 0.003 0.000 0.298 140 G HA3 0.305 4.267 3.960 0.003 0.000 0.298 140 G C -1.358 173.286 174.900 -0.427 0.000 1.335 140 G CA -0.843 44.040 45.100 -0.362 0.000 0.875 140 G HN 0.704 nan 8.290 nan 0.000 0.579 141 W N 1.323 122.514 121.300 -0.182 0.000 3.015 141 W HA 0.420 5.081 4.660 0.002 0.000 0.429 141 W C 1.120 177.533 176.519 -0.177 0.000 0.976 141 W CA -0.231 56.934 57.345 -0.300 0.000 2.086 141 W CB 0.850 29.910 29.460 -0.665 0.000 1.125 141 W HN 0.848 nan 8.180 nan 0.000 0.721 142 G N 0.962 109.829 108.800 0.112 0.000 2.636 142 G HA2 0.264 4.225 3.960 0.003 0.000 0.246 142 G HA3 0.264 4.225 3.960 0.003 0.000 0.246 142 G C 0.185 175.134 174.900 0.081 0.000 1.216 142 G CA -0.625 44.547 45.100 0.121 0.000 0.854 142 G HN 0.018 nan 8.290 nan 0.000 0.572 143 L N -0.028 121.254 121.223 0.099 0.000 2.573 143 L HA -0.010 4.331 4.340 0.003 0.000 0.290 143 L C 1.961 178.870 176.870 0.065 0.000 1.247 143 L CA 0.708 55.600 54.840 0.087 0.000 0.876 143 L CB 0.357 42.488 42.059 0.120 0.000 1.123 143 L HN 0.800 nan 8.230 nan 0.000 0.505 144 T N -0.651 113.933 114.554 0.049 0.000 3.069 144 T HA 0.225 4.577 4.350 0.003 0.000 0.252 144 T C 0.622 175.351 174.700 0.049 0.000 1.053 144 T CA -0.227 61.895 62.100 0.036 0.000 0.964 144 T CB 0.204 69.083 68.868 0.018 0.000 1.005 144 T HN 0.584 nan 8.240 nan 0.000 0.532 145 R N 0.278 120.819 120.500 0.068 0.000 2.522 145 R HA 0.360 4.702 4.340 0.003 0.000 0.273 145 R C -1.755 174.615 176.300 0.117 0.000 1.133 145 R CA -0.792 55.358 56.100 0.082 0.000 0.969 145 R CB 1.715 32.043 30.300 0.048 0.000 1.235 145 R HN 0.355 nan 8.270 nan 0.000 0.433 146 Y N 0.000 120.315 120.300 0.024 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758