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 1ca0_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 0.000 176.111 176.117 -0.011 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 5.655 125.570 119.914 0.003 0.000 2.432 17 V HA 0.316 4.437 4.120 0.001 0.000 0.271 17 V C 0.737 176.833 176.094 0.003 0.000 1.046 17 V CA -0.015 62.293 62.300 0.014 0.000 0.945 17 V CB 0.810 32.650 31.823 0.027 0.000 0.992 17 V HN 0.992 nan 8.190 nan 0.000 0.471 18 N N 2.279 120.982 118.700 0.005 0.000 2.815 18 N HA -0.135 4.606 4.740 0.001 0.000 0.249 18 N C 0.421 175.929 175.510 -0.003 0.000 1.114 18 N CA 0.579 53.630 53.050 0.003 0.000 0.717 18 N CB -0.720 37.769 38.487 0.004 0.000 1.074 18 N HN 0.946 nan 8.380 nan 0.000 0.555 19 G N -0.024 108.771 108.800 -0.009 0.000 2.795 19 G HA2 0.673 4.633 3.960 0.001 0.000 0.267 19 G HA3 0.673 4.633 3.960 0.001 0.000 0.267 19 G C -0.515 174.384 174.900 -0.001 0.000 1.362 19 G CA -0.307 44.785 45.100 -0.014 0.000 1.048 19 G HN 0.335 nan 8.290 nan 0.000 0.547 20 E N -1.320 118.884 120.200 0.007 0.000 2.392 20 E HA 0.433 4.784 4.350 0.001 0.000 0.269 20 E C -0.927 175.698 176.600 0.042 0.000 0.924 20 E CA -0.796 55.620 56.400 0.027 0.000 0.784 20 E CB 2.007 31.732 29.700 0.042 0.000 1.292 20 E HN 0.390 nan 8.360 nan 0.000 0.447 21 E N 0.590 120.831 120.200 0.068 0.000 2.384 21 E HA 0.304 4.655 4.350 0.001 0.000 0.266 21 E C -0.764 175.953 176.600 0.195 0.000 1.012 21 E CA -0.215 56.261 56.400 0.128 0.000 0.901 21 E CB 0.879 30.681 29.700 0.170 0.000 0.967 21 E HN 0.549 nan 8.360 nan 0.000 0.435 22 A N 3.477 126.484 122.820 0.312 0.000 2.271 22 A HA 0.312 4.633 4.320 0.001 0.000 0.288 22 A C -0.386 177.267 177.584 0.114 0.000 1.094 22 A CA -0.660 51.558 52.037 0.301 0.000 0.828 22 A CB 0.993 20.263 19.000 0.450 0.000 1.091 22 A HN 0.491 nan 8.150 nan 0.000 0.493 23 V N 2.719 122.569 119.914 -0.106 0.000 2.521 23 V HA 0.143 4.264 4.120 0.001 0.000 0.286 23 V C -2.020 173.751 176.094 -0.539 0.000 1.034 23 V CA -0.792 61.323 62.300 -0.308 0.000 1.045 23 V CB 0.707 32.362 31.823 -0.281 0.000 0.974 23 V HN 0.723 nan 8.190 nan 0.000 0.480 24 P HA 0.121 nan 4.420 nan 0.000 0.261 24 P C 0.897 177.927 177.300 -0.450 0.000 1.183 24 P CA 1.482 63.985 63.100 -0.995 0.000 0.761 24 P CB 0.344 31.536 31.700 -0.846 0.000 0.785 25 G N 2.916 111.547 108.800 -0.283 0.000 2.162 25 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 25 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 25 G C 1.097 175.803 174.900 -0.324 0.000 0.976 25 G CA 0.575 45.544 45.100 -0.218 0.000 0.655 25 G HN 0.577 nan 8.290 nan 0.000 0.533 26 S N -1.823 113.611 115.700 -0.443 0.000 2.522 26 S HA 0.155 4.626 4.470 0.001 0.000 0.227 26 S C 0.720 174.687 174.600 -1.055 0.000 0.986 26 S CA 0.782 58.550 58.200 -0.719 0.000 0.929 26 S CB -0.217 62.493 63.200 -0.817 0.000 0.769 26 S HN 0.676 nan 8.310 nan 0.000 0.529 27 W N 2.307 123.296 121.300 -0.518 0.000 1.950 27 W HA 0.433 5.093 4.660 0.001 0.000 0.289 27 W C -2.097 173.833 176.519 -0.983 0.000 0.883 27 W CA -2.143 54.621 57.345 -0.967 0.000 2.031 27 W CB 0.863 29.917 29.460 -0.677 0.000 2.266 27 W HN 0.057 nan 8.180 nan 0.000 0.400 28 P HA -0.232 nan 4.420 nan 0.000 0.219 28 P C 0.853 178.031 177.300 -0.202 0.000 1.144 28 P CA 1.866 64.744 63.100 -0.369 0.000 0.806 28 P CB 0.049 31.566 31.700 -0.306 0.000 0.771 29 W N -0.133 121.188 121.300 0.035 0.000 2.863 29 W HA 0.296 4.957 4.660 0.001 0.000 0.258 29 W C 0.831 177.397 176.519 0.078 0.000 1.298 29 W CA -0.452 56.914 57.345 0.036 0.000 1.451 29 W CB -1.577 27.910 29.460 0.045 0.000 1.107 29 W HN -0.136 nan 8.180 nan 0.000 0.641 30 Q N 2.991 122.809 119.800 0.029 0.000 2.271 30 Q HA 0.280 4.621 4.340 0.001 0.000 0.273 30 Q C -0.244 175.881 176.000 0.208 0.000 1.051 30 Q CA -0.045 55.826 55.803 0.113 0.000 0.901 30 Q CB 0.768 29.469 28.738 -0.062 0.000 1.174 30 Q HN 0.252 nan 8.270 nan 0.000 0.385 31 V N 1.006 121.066 119.914 0.243 0.000 2.960 31 V HA 0.791 4.912 4.120 0.001 0.000 0.315 31 V C -0.504 175.752 176.094 0.270 0.000 1.087 31 V CA -0.895 61.548 62.300 0.238 0.000 0.982 31 V CB 2.057 33.962 31.823 0.137 0.000 1.039 31 V HN 0.672 nan 8.190 nan 0.000 0.437 32 S N 2.789 118.565 115.700 0.127 0.000 2.456 32 S HA 0.660 5.131 4.470 0.001 0.000 0.316 32 S C -0.615 173.814 174.600 -0.285 0.000 1.089 32 S CA -0.679 57.473 58.200 -0.079 0.000 1.101 32 S CB 0.201 63.205 63.200 -0.327 0.000 0.995 32 S HN 0.721 nan 8.310 nan 0.000 0.468 33 L N 5.354 126.245 121.223 -0.553 0.000 2.265 33 L HA 0.452 4.793 4.340 0.001 0.000 0.288 33 L C 0.331 176.775 176.870 -0.710 0.000 1.058 33 L CA -0.339 54.132 54.840 -0.615 0.000 0.809 33 L CB 0.971 42.532 42.059 -0.830 0.000 1.179 33 L HN 0.639 nan 8.230 nan 0.000 0.429 34 Q N 1.781 121.445 119.800 -0.227 0.000 2.359 34 Q HA 0.355 4.696 4.340 0.001 0.000 0.275 34 Q C -0.985 175.195 176.000 0.301 0.000 1.082 34 Q CA -0.960 54.861 55.803 0.030 0.000 0.849 34 Q CB 2.617 31.347 28.738 -0.014 0.000 1.377 34 Q HN 0.612 nan 8.270 nan 0.000 0.452 35 D N -0.260 120.334 120.400 0.324 0.000 2.567 35 D HA 0.072 4.713 4.640 0.001 0.000 0.275 35 D C 0.683 177.054 176.300 0.119 0.000 1.195 35 D CA -0.464 53.659 54.000 0.204 0.000 1.087 35 D CB 0.422 41.294 40.800 0.121 0.000 1.165 35 D HN 0.593 nan 8.370 nan 0.000 0.609 36 K N -0.930 119.510 120.400 0.067 0.000 2.059 36 K HA -0.224 4.097 4.320 0.001 0.000 0.212 36 K C 1.646 178.277 176.600 0.051 0.000 1.050 36 K CA 2.242 58.554 56.287 0.042 0.000 0.927 36 K CB -1.324 31.186 32.500 0.016 0.000 0.714 36 K HN 0.515 nan 8.250 nan 0.000 0.447 37 T N -2.885 111.711 114.554 0.069 0.000 3.163 37 T HA 0.170 4.521 4.350 0.001 0.000 0.260 37 T C 1.321 176.084 174.700 0.105 0.000 1.156 37 T CA 0.361 62.504 62.100 0.072 0.000 1.072 37 T CB -0.346 68.557 68.868 0.058 0.000 0.937 37 T HN 0.624 nan 8.240 nan 0.000 0.528 38 G N 1.092 109.963 108.800 0.118 0.000 2.160 38 G HA2 -0.236 3.725 3.960 0.001 0.000 0.244 38 G HA3 -0.236 3.725 3.960 0.001 0.000 0.244 38 G C -0.280 174.712 174.900 0.154 0.000 1.022 38 G CA -0.043 45.115 45.100 0.097 0.000 0.741 38 G HN 0.685 nan 8.290 nan 0.000 0.508 39 F N 2.066 122.058 119.950 0.069 0.000 2.404 39 F HA 0.592 5.120 4.527 0.001 0.000 0.358 39 F C 0.775 176.687 175.800 0.187 0.000 1.120 39 F CA -1.712 56.350 58.000 0.104 0.000 1.144 39 F CB 0.382 39.440 39.000 0.096 0.000 1.133 39 F HN 0.315 nan 8.300 nan 0.000 0.495 40 H N 6.909 125.629 119.070 -0.583 0.000 3.091 40 H HA 0.122 4.679 4.556 0.001 0.000 0.289 40 H C 0.193 175.056 175.328 -0.774 0.000 0.995 40 H CA 0.663 56.362 56.048 -0.583 0.000 1.461 40 H CB 0.289 29.744 29.762 -0.512 0.000 1.510 40 H HN 0.644 nan 8.280 nan 0.000 0.546 41 F N 1.406 121.002 119.950 -0.590 0.000 2.752 41 F HA 0.414 4.942 4.527 0.001 0.000 0.310 41 F C -0.207 175.474 175.800 -0.199 0.000 1.097 41 F CA -0.701 57.115 58.000 -0.306 0.000 1.238 41 F CB -0.067 38.882 39.000 -0.085 0.000 1.061 41 F HN 0.391 nan 8.300 nan 0.000 0.591 42 c N 0.056 118.059 118.600 -0.995 0.000 3.314 42 c HA 0.828 5.399 4.570 0.001 0.000 0.344 42 c C 0.498 174.180 174.090 -0.680 0.000 1.461 42 c CA -0.479 55.481 56.329 -0.615 0.000 1.249 42 c CB 1.259 43.450 42.510 -0.531 0.000 1.632 42 c HN 0.659 nan 8.230 nan 0.000 0.452 43 G N -0.723 107.931 108.800 -0.244 0.000 3.013 43 G HA2 0.871 4.832 3.960 0.001 0.000 0.278 43 G HA3 0.871 4.832 3.960 0.001 0.000 0.278 43 G C -0.639 174.217 174.900 -0.072 0.000 1.353 43 G CA 0.047 45.111 45.100 -0.060 0.000 1.043 43 G HN 1.469 nan 8.290 nan 0.000 0.523 44 G N -1.642 107.172 108.800 0.022 0.000 2.559 44 G HA2 0.546 4.507 3.960 0.001 0.000 0.291 44 G HA3 0.546 4.507 3.960 0.001 0.000 0.291 44 G C -1.410 173.560 174.900 0.117 0.000 1.424 44 G CA -0.276 44.845 45.100 0.036 0.000 0.786 44 G HN 0.935 nan 8.290 nan 0.000 0.485 45 S N -0.489 115.287 115.700 0.128 0.000 2.532 45 S HA 0.571 5.042 4.470 0.001 0.000 0.299 45 S C -0.361 174.357 174.600 0.197 0.000 1.105 45 S CA -0.531 57.791 58.200 0.203 0.000 1.018 45 S CB 1.558 64.842 63.200 0.139 0.000 1.021 45 S HN 0.558 nan 8.310 nan 0.000 0.483 46 L N 3.610 124.996 121.223 0.271 0.000 2.360 46 L HA 0.374 4.715 4.340 0.001 0.000 0.276 46 L C 1.165 178.184 176.870 0.249 0.000 1.121 46 L CA -0.129 54.881 54.840 0.283 0.000 0.845 46 L CB 0.453 42.718 42.059 0.344 0.000 1.143 46 L HN 0.789 nan 8.230 nan 0.000 0.452 47 I N -0.363 120.343 120.570 0.227 0.000 4.070 47 I HA 0.285 4.456 4.170 0.001 0.000 0.328 47 I C 0.133 176.374 176.117 0.206 0.000 1.298 47 I CA -0.156 61.234 61.300 0.150 0.000 1.173 47 I CB 0.200 38.243 38.000 0.071 0.000 1.051 47 I HN 0.734 nan 8.210 nan 0.000 0.409 48 N N -0.617 118.264 118.700 0.302 0.000 3.339 48 N HA 0.122 4.863 4.740 0.001 0.000 0.275 48 N C -0.242 175.389 175.510 0.201 0.000 1.514 48 N CA -0.721 52.482 53.050 0.255 0.000 0.879 48 N CB 0.419 38.997 38.487 0.151 0.000 1.557 48 N HN -0.056 nan 8.380 nan 0.000 0.524 49 E N -1.032 119.058 120.200 -0.185 0.000 2.268 49 E HA -0.099 4.252 4.350 0.001 0.000 0.195 49 E C -0.177 176.400 176.600 -0.039 0.000 0.995 49 E CA 1.532 57.740 56.400 -0.320 0.000 0.836 49 E CB -0.377 29.004 29.700 -0.532 0.000 0.763 49 E HN 0.634 nan 8.360 nan 0.000 0.491 50 N N -1.341 117.386 118.700 0.045 0.000 2.171 50 N HA 0.057 4.798 4.740 0.001 0.000 0.212 50 N C -0.822 174.599 175.510 -0.148 0.000 1.184 50 N CA -0.164 52.856 53.050 -0.051 0.000 0.888 50 N CB 0.150 38.562 38.487 -0.126 0.000 1.038 50 N HN 0.003 nan 8.380 nan 0.000 0.517 51 W N 0.352 121.680 121.300 0.047 0.000 2.739 51 W HA 0.684 5.344 4.660 0.001 0.000 0.331 51 W C -0.976 175.587 176.519 0.073 0.000 1.049 51 W CA -0.824 56.552 57.345 0.051 0.000 1.234 51 W CB 1.659 31.129 29.460 0.017 0.000 1.404 51 W HN -0.361 nan 8.180 nan 0.000 0.477 52 V N 4.070 124.166 119.914 0.302 0.000 2.540 52 V HA 0.482 4.603 4.120 0.001 0.000 0.302 52 V C -0.779 175.431 176.094 0.193 0.000 1.035 52 V CA -1.171 61.253 62.300 0.207 0.000 0.873 52 V CB 1.794 33.696 31.823 0.132 0.000 0.992 52 V HN 0.322 nan 8.190 nan 0.000 0.428 53 V N 5.214 125.209 119.914 0.136 0.000 2.394 53 V HA 0.780 4.901 4.120 0.001 0.000 0.282 53 V C 0.028 176.149 176.094 0.045 0.000 1.031 53 V CA 0.605 62.958 62.300 0.088 0.000 0.881 53 V CB 1.669 33.519 31.823 0.045 0.000 0.982 53 V HN 1.070 nan 8.190 nan 0.000 0.451 54 T N 4.714 119.280 114.554 0.020 0.000 2.626 54 T HA 0.801 5.152 4.350 0.001 0.000 0.279 54 T C -0.425 174.233 174.700 -0.071 0.000 0.983 54 T CA 0.050 62.130 62.100 -0.033 0.000 1.059 54 T CB 1.670 70.504 68.868 -0.056 0.000 1.396 54 T HN 1.237 nan 8.240 nan 0.000 0.519 55 A N 0.321 123.051 122.820 -0.149 0.000 2.306 55 A HA 0.734 5.055 4.320 0.001 0.000 0.314 55 A C 1.365 178.759 177.584 -0.317 0.000 1.164 55 A CA 0.151 52.051 52.037 -0.228 0.000 0.822 55 A CB 0.463 19.256 19.000 -0.344 0.000 1.130 55 A HN 1.112 nan 8.150 nan 0.000 0.496 56 A N 1.057 123.663 122.820 -0.357 0.000 1.969 56 A HA -0.137 4.184 4.320 0.001 0.000 0.218 56 A C 1.761 179.032 177.584 -0.523 0.000 1.169 56 A CA 1.743 53.481 52.037 -0.499 0.000 0.635 56 A CB -0.954 17.541 19.000 -0.842 0.000 0.810 56 A HN 1.073 nan 8.150 nan 0.000 0.445 57 H N -1.992 116.836 119.070 -0.404 0.000 2.524 57 H HA -0.050 4.507 4.556 0.001 0.000 0.282 57 H C 1.817 177.146 175.328 0.002 0.000 1.016 57 H CA 1.232 57.200 56.048 -0.133 0.000 1.270 57 H CB -0.816 28.955 29.762 0.015 0.000 1.394 57 H HN 0.399 nan 8.280 nan 0.000 0.568 58 c N 1.184 119.524 118.600 -0.433 0.000 2.419 58 c HA 0.059 4.630 4.570 0.001 0.000 0.281 58 c C 1.948 176.103 174.090 0.109 0.000 1.336 58 c CA 1.184 57.469 56.329 -0.074 0.000 1.770 58 c CB -1.304 41.159 42.510 -0.078 0.000 1.929 58 c HN 0.943 nan 8.230 nan 0.000 0.509 59 G N 0.674 109.486 108.800 0.019 0.000 2.298 59 G HA2 -0.196 3.765 3.960 0.001 0.000 0.287 59 G HA3 -0.196 3.765 3.960 0.001 0.000 0.287 59 G C -0.062 174.851 174.900 0.020 0.000 1.075 59 G CA 0.262 45.369 45.100 0.012 0.000 0.960 59 G HN 0.431 nan 8.290 nan 0.000 0.502 60 V N 0.807 120.776 119.914 0.091 0.000 2.715 60 V HA 0.653 4.774 4.120 0.001 0.000 0.299 60 V C 1.138 177.258 176.094 0.042 0.000 1.054 60 V CA 0.689 63.072 62.300 0.139 0.000 1.077 60 V CB 1.186 33.098 31.823 0.148 0.000 0.972 60 V HN 0.966 nan 8.190 nan 0.000 0.484 61 T N -0.647 113.926 114.554 0.033 0.000 2.864 61 T HA 0.325 4.676 4.350 0.001 0.000 0.289 61 T C 1.067 175.765 174.700 -0.004 0.000 1.082 61 T CA 0.089 62.184 62.100 -0.008 0.000 1.009 61 T CB 1.483 70.333 68.868 -0.030 0.000 1.234 61 T HN 0.712 nan 8.240 nan 0.000 0.526 62 T N -1.061 113.476 114.554 -0.028 0.000 2.962 62 T HA -0.058 4.293 4.350 0.001 0.000 0.270 62 T C 1.877 176.569 174.700 -0.014 0.000 1.088 62 T CA 1.244 63.326 62.100 -0.030 0.000 1.127 62 T CB -0.815 68.026 68.868 -0.045 0.000 0.883 62 T HN 0.506 nan 8.240 nan 0.000 0.493 63 S N 1.315 117.009 115.700 -0.010 0.000 2.481 63 S HA 0.044 4.515 4.470 0.001 0.000 0.231 63 S C 0.597 175.209 174.600 0.020 0.000 0.996 63 S CA 0.205 58.403 58.200 -0.003 0.000 0.942 63 S CB -0.214 62.977 63.200 -0.014 0.000 0.768 63 S HN 0.583 nan 8.310 nan 0.000 0.520 64 D N 1.162 121.588 120.400 0.043 0.000 2.329 64 D HA 0.391 5.032 4.640 0.001 0.000 0.246 64 D C -0.369 175.972 176.300 0.069 0.000 1.111 64 D CA -0.005 54.058 54.000 0.106 0.000 0.941 64 D CB 1.391 42.324 40.800 0.221 0.000 1.169 64 D HN -0.087 nan 8.370 nan 0.000 0.441 65 V N 1.378 121.332 119.914 0.067 0.000 2.604 65 V HA 0.220 4.341 4.120 0.001 0.000 0.305 65 V C 0.065 176.153 176.094 -0.010 0.000 1.043 65 V CA -0.878 61.434 62.300 0.021 0.000 0.888 65 V CB 2.174 34.007 31.823 0.015 0.000 0.995 65 V HN 0.235 nan 8.190 nan 0.000 0.429 66 V N 5.457 125.363 119.914 -0.013 0.000 2.432 66 V HA 0.365 4.486 4.120 0.001 0.000 0.275 66 V C -0.091 175.996 176.094 -0.011 0.000 1.043 66 V CA -0.322 61.965 62.300 -0.022 0.000 0.925 66 V CB 1.626 33.452 31.823 0.005 0.000 0.985 66 V HN 0.613 nan 8.190 nan 0.000 0.466 67 V N 4.910 124.809 119.914 -0.026 0.000 2.384 67 V HA 0.799 4.920 4.120 0.001 0.000 0.287 67 V C 0.369 176.486 176.094 0.038 0.000 1.020 67 V CA -0.386 61.906 62.300 -0.013 0.000 0.850 67 V CB 1.352 33.134 31.823 -0.070 0.000 0.987 67 V HN 0.975 nan 8.190 nan 0.000 0.436 68 A N 3.144 126.003 122.820 0.065 0.000 2.330 68 A HA 0.850 5.171 4.320 0.001 0.000 0.329 68 A C 0.894 178.536 177.584 0.097 0.000 1.135 68 A CA -0.159 51.939 52.037 0.103 0.000 0.817 68 A CB 1.272 20.343 19.000 0.118 0.000 1.269 68 A HN 2.100 nan 8.150 nan 0.000 0.469 69 G N -0.067 108.796 108.800 0.106 0.000 2.272 69 G HA2 -0.155 3.805 3.960 0.001 0.000 0.280 69 G HA3 -0.155 3.805 3.960 0.001 0.000 0.280 69 G C -0.119 174.860 174.900 0.131 0.000 1.067 69 G CA 0.720 45.873 45.100 0.089 0.000 0.902 69 G HN 1.058 nan 8.290 nan 0.000 0.500 70 E N -1.654 118.678 120.200 0.219 0.000 2.277 70 E HA 0.774 5.124 4.350 0.001 0.000 0.266 70 E C 0.182 177.113 176.600 0.552 0.000 0.901 70 E CA -1.139 55.435 56.400 0.291 0.000 0.782 70 E CB 1.105 30.895 29.700 0.149 0.000 1.228 70 E HN 0.220 nan 8.360 nan 0.000 0.424 71 F N 1.737 121.884 119.950 0.329 0.000 2.212 71 F HA 0.293 4.821 4.527 0.001 0.000 0.262 71 F C -0.243 175.809 175.800 0.419 0.000 0.906 71 F CA -0.041 58.171 58.000 0.354 0.000 1.127 71 F CB 0.717 39.802 39.000 0.142 0.000 1.178 71 F HN 0.397 nan 8.300 nan 0.000 0.779 72 D N 1.306 121.808 120.400 0.170 0.000 2.280 72 D HA 0.209 4.850 4.640 0.001 0.000 0.236 72 D C 0.182 176.465 176.300 -0.028 0.000 1.082 72 D CA 0.025 54.032 54.000 0.011 0.000 0.834 72 D CB 1.889 42.746 40.800 0.096 0.000 1.100 72 D HN 0.407 nan 8.370 nan 0.000 0.486 73 Q N 1.691 121.412 119.800 -0.131 0.000 2.424 73 Q HA 0.107 4.447 4.340 0.001 0.000 0.204 73 Q C 1.405 177.337 176.000 -0.114 0.000 0.933 73 Q CA 0.188 55.862 55.803 -0.215 0.000 0.929 73 Q CB 0.700 29.199 28.738 -0.398 0.000 1.037 73 Q HN 0.490 nan 8.270 nan 0.000 0.511 74 G N 0.210 108.972 108.800 -0.063 0.000 3.233 74 G HA2 0.051 4.012 3.960 0.001 0.000 0.234 74 G HA3 0.051 4.012 3.960 0.001 0.000 0.234 74 G C 0.205 175.098 174.900 -0.011 0.000 1.137 74 G CA -0.164 44.917 45.100 -0.032 0.000 0.763 74 G HN 0.084 nan 8.290 nan 0.000 0.549 75 S N -0.316 115.381 115.700 -0.005 0.000 2.652 75 S HA 0.481 4.952 4.470 0.001 0.000 0.270 75 S C 1.447 176.052 174.600 0.009 0.000 1.243 75 S CA 0.335 58.545 58.200 0.017 0.000 0.999 75 S CB 1.330 64.558 63.200 0.047 0.000 0.973 75 S HN 0.356 nan 8.310 nan 0.000 0.544 76 S N 0.225 115.935 115.700 0.016 0.000 2.679 76 S HA 0.085 4.556 4.470 0.001 0.000 0.258 76 S C 1.338 175.947 174.600 0.016 0.000 1.068 76 S CA 0.343 58.550 58.200 0.011 0.000 1.115 76 S CB -0.217 62.989 63.200 0.009 0.000 1.078 76 S HN 0.687 nan 8.310 nan 0.000 0.603 77 S N 1.536 117.250 115.700 0.024 0.000 2.456 77 S HA 0.182 4.653 4.470 0.001 0.000 0.224 77 S C 0.442 175.059 174.600 0.029 0.000 1.035 77 S CA -0.272 57.942 58.200 0.024 0.000 0.940 77 S CB -0.606 62.609 63.200 0.025 0.000 0.799 77 S HN 0.546 nan 8.310 nan 0.000 0.508 78 E N 1.884 122.108 120.200 0.040 0.000 2.502 78 E HA 0.053 4.403 4.350 0.001 0.000 0.261 78 E C -0.504 176.118 176.600 0.037 0.000 0.974 78 E CA 0.125 56.554 56.400 0.048 0.000 0.936 78 E CB 0.253 29.998 29.700 0.076 0.000 0.926 78 E HN 0.176 nan 8.360 nan 0.000 0.459 79 K N 4.503 124.923 120.400 0.034 0.000 2.183 79 K HA 0.160 4.481 4.320 0.001 0.000 0.272 79 K C -0.391 176.232 176.600 0.038 0.000 1.113 79 K CA -0.095 56.210 56.287 0.030 0.000 0.949 79 K CB -0.294 32.221 32.500 0.025 0.000 1.365 79 K HN 0.403 nan 8.250 nan 0.000 0.420 80 I N -0.836 119.756 120.570 0.036 0.000 2.947 80 I HA 0.447 4.618 4.170 0.001 0.000 0.314 80 I C -0.746 175.393 176.117 0.037 0.000 1.028 80 I CA -1.087 60.237 61.300 0.040 0.000 1.077 80 I CB 1.756 39.774 38.000 0.029 0.000 1.274 80 I HN 0.345 nan 8.210 nan 0.000 0.485 81 Q N 2.364 122.190 119.800 0.043 0.000 2.325 81 Q HA 0.439 4.780 4.340 0.001 0.000 0.270 81 Q C -1.425 174.593 176.000 0.031 0.000 1.020 81 Q CA -0.760 55.069 55.803 0.042 0.000 0.785 81 Q CB 2.600 31.376 28.738 0.063 0.000 1.259 81 Q HN 0.493 nan 8.270 nan 0.000 0.452 82 K N 3.608 124.020 120.400 0.019 0.000 2.354 82 K HA 0.372 4.693 4.320 0.001 0.000 0.257 82 K C -0.929 175.677 176.600 0.010 0.000 1.062 82 K CA -0.292 56.000 56.287 0.009 0.000 0.971 82 K CB 0.636 33.136 32.500 0.002 0.000 1.305 82 K HN 0.373 nan 8.250 nan 0.000 0.449 83 L N 3.021 124.251 121.223 0.012 0.000 2.289 83 L HA 0.369 4.710 4.340 0.001 0.000 0.285 83 L C 0.244 177.113 176.870 -0.003 0.000 1.049 83 L CA -0.734 54.111 54.840 0.007 0.000 0.804 83 L CB 0.926 42.995 42.059 0.016 0.000 1.195 83 L HN 0.278 nan 8.230 nan 0.000 0.428 84 K N 2.951 123.345 120.400 -0.010 0.000 2.126 84 K HA 0.526 4.847 4.320 0.001 0.000 0.257 84 K C -0.656 175.926 176.600 -0.029 0.000 1.007 84 K CA -0.439 55.839 56.287 -0.015 0.000 0.928 84 K CB 1.177 33.667 32.500 -0.016 0.000 1.013 84 K HN 0.413 nan 8.250 nan 0.000 0.473 85 I N 1.520 122.073 120.570 -0.029 0.000 2.353 85 I HA 0.121 4.292 4.170 0.001 0.000 0.293 85 I C 0.707 176.788 176.117 -0.060 0.000 0.992 85 I CA -0.045 61.228 61.300 -0.046 0.000 1.268 85 I CB 1.764 39.748 38.000 -0.026 0.000 1.387 85 I HN 0.772 nan 8.210 nan 0.000 0.478 86 A N 5.682 128.449 122.820 -0.087 0.000 2.035 86 A HA 0.292 4.613 4.320 0.001 0.000 0.208 86 A C 0.753 178.274 177.584 -0.105 0.000 1.206 86 A CA 0.585 52.571 52.037 -0.086 0.000 0.773 86 A CB 0.357 19.304 19.000 -0.089 0.000 0.878 86 A HN 0.668 nan 8.150 nan 0.000 0.469 87 K N -0.399 119.925 120.400 -0.127 0.000 2.498 87 K HA 0.588 4.909 4.320 0.001 0.000 0.254 87 K C -1.923 174.554 176.600 -0.204 0.000 0.933 87 K CA -0.414 55.747 56.287 -0.210 0.000 0.806 87 K CB 2.897 35.331 32.500 -0.109 0.000 1.301 87 K HN -0.008 nan 8.250 nan 0.000 0.432 88 V N 3.549 123.243 119.914 -0.366 0.000 2.540 88 V HA 0.539 4.660 4.120 0.001 0.000 0.302 88 V C -1.227 174.653 176.094 -0.356 0.000 1.035 88 V CA -0.743 61.453 62.300 -0.174 0.000 0.873 88 V CB 1.190 32.955 31.823 -0.096 0.000 0.992 88 V HN 0.587 nan 8.190 nan 0.000 0.428 89 F N 3.123 123.134 119.950 0.101 0.000 2.676 89 F HA 0.458 4.985 4.527 0.001 0.000 0.371 89 F C 0.177 176.026 175.800 0.081 0.000 1.141 89 F CA -0.692 57.375 58.000 0.112 0.000 1.133 89 F CB 1.323 40.433 39.000 0.182 0.000 1.376 89 F HN 0.349 nan 8.300 nan 0.000 0.491 90 K N 2.222 122.725 120.400 0.172 0.000 2.322 90 K HA 0.138 4.459 4.320 0.001 0.000 0.283 90 K C 0.407 177.090 176.600 0.140 0.000 1.042 90 K CA -0.502 55.851 56.287 0.110 0.000 0.958 90 K CB 0.561 33.099 32.500 0.063 0.000 0.984 90 K HN 0.435 nan 8.250 nan 0.000 0.473 91 N N 2.516 121.288 118.700 0.120 0.000 2.374 91 N HA -0.102 4.639 4.740 0.001 0.000 0.269 91 N C 0.620 176.224 175.510 0.158 0.000 1.310 91 N CA 0.532 53.660 53.050 0.130 0.000 0.877 91 N CB 0.717 39.273 38.487 0.114 0.000 1.096 91 N HN 0.733 nan 8.380 nan 0.000 0.484 92 S N 3.811 119.588 115.700 0.128 0.000 2.420 92 S HA -0.176 4.295 4.470 0.001 0.000 0.237 92 S C 1.123 175.785 174.600 0.105 0.000 1.023 92 S CA 1.140 59.407 58.200 0.112 0.000 0.991 92 S CB -0.080 63.172 63.200 0.086 0.000 0.792 92 S HN 0.662 nan 8.310 nan 0.000 0.488 93 K N 0.258 120.721 120.400 0.106 0.000 2.458 93 K HA 0.150 4.470 4.320 0.001 0.000 0.194 93 K C -0.128 176.537 176.600 0.108 0.000 1.024 93 K CA -0.302 56.034 56.287 0.082 0.000 1.108 93 K CB -0.076 32.463 32.500 0.065 0.000 0.846 93 K HN 0.512 nan 8.250 nan 0.000 0.518 94 Y N 2.736 123.061 120.300 0.042 0.000 2.569 94 Y HA -0.013 4.538 4.550 0.001 0.000 0.332 94 Y C -0.104 175.821 175.900 0.042 0.000 1.120 94 Y CA -0.788 57.340 58.100 0.047 0.000 1.416 94 Y CB 0.068 38.563 38.460 0.058 0.000 1.210 94 Y HN -0.029 nan 8.280 nan 0.000 0.528 95 N N 3.843 122.158 118.700 -0.641 0.000 2.437 95 N HA 0.033 4.774 4.740 0.001 0.000 0.259 95 N C 0.484 175.480 175.510 -0.856 0.000 0.983 95 N CA 0.386 53.095 53.050 -0.568 0.000 0.937 95 N CB 1.249 39.589 38.487 -0.245 0.000 1.122 95 N HN 0.796 nan 8.380 nan 0.000 0.499 96 S N 3.299 118.604 115.700 -0.659 0.000 2.507 96 S HA -0.024 4.447 4.470 0.001 0.000 0.235 96 S C 1.675 176.182 174.600 -0.156 0.000 0.988 96 S CA 0.427 58.406 58.200 -0.368 0.000 0.944 96 S CB -0.019 63.109 63.200 -0.119 0.000 0.762 96 S HN 0.603 nan 8.310 nan 0.000 0.526 97 L N 1.183 122.314 121.223 -0.154 0.000 2.286 97 L HA 0.083 4.424 4.340 0.001 0.000 0.203 97 L C 2.945 179.777 176.870 -0.063 0.000 1.068 97 L CA 1.336 56.129 54.840 -0.078 0.000 0.811 97 L CB -0.625 41.397 42.059 -0.063 0.000 0.989 97 L HN 0.527 nan 8.230 nan 0.000 0.467 98 T N -3.381 111.123 114.554 -0.084 0.000 3.057 98 T HA 0.083 4.434 4.350 0.001 0.000 0.254 98 T C 1.135 175.825 174.700 -0.016 0.000 1.094 98 T CA -0.097 61.976 62.100 -0.044 0.000 1.088 98 T CB 0.288 69.132 68.868 -0.040 0.000 0.934 98 T HN 0.100 nan 8.240 nan 0.000 0.497 99 I N 0.771 121.318 120.570 -0.039 0.000 5.998 99 I HA -0.169 4.002 4.170 0.001 0.000 0.126 99 I C -0.133 176.096 176.117 0.186 0.000 1.819 99 I CA -0.002 61.379 61.300 0.136 0.000 2.045 99 I CB -3.335 34.758 38.000 0.155 0.000 3.421 99 I HN 0.429 nan 8.210 nan 0.000 0.171 100 N N 3.096 121.845 118.700 0.080 0.000 2.498 100 N HA 0.338 5.078 4.740 0.001 0.000 0.287 100 N C 0.680 176.302 175.510 0.187 0.000 1.097 100 N CA 0.229 53.340 53.050 0.103 0.000 0.973 100 N CB 0.545 39.056 38.487 0.039 0.000 1.153 100 N HN 0.235 nan 8.380 nan 0.000 0.472 101 N N 1.082 119.889 118.700 0.177 0.000 2.816 101 N HA -0.198 4.543 4.740 0.001 0.000 0.247 101 N C -1.331 174.337 175.510 0.264 0.000 1.100 101 N CA 0.350 53.511 53.050 0.185 0.000 0.687 101 N CB -1.236 37.351 38.487 0.166 0.000 1.003 101 N HN 0.653 nan 8.380 nan 0.000 0.554 102 D N 1.351 121.885 120.400 0.223 0.000 2.608 102 D HA 0.376 5.017 4.640 0.001 0.000 0.224 102 D C 0.018 176.302 176.300 -0.027 0.000 1.123 102 D CA 0.123 54.172 54.000 0.082 0.000 1.030 102 D CB -0.223 40.684 40.800 0.180 0.000 1.093 102 D HN 0.509 nan 8.370 nan 0.000 0.497 103 I N 0.712 121.254 120.570 -0.048 0.000 2.656 103 I HA 0.358 4.529 4.170 0.001 0.000 0.292 103 I C -1.257 174.845 176.117 -0.025 0.000 1.144 103 I CA -0.320 60.961 61.300 -0.033 0.000 1.038 103 I CB 2.141 40.145 38.000 0.006 0.000 1.244 103 I HN -0.092 nan 8.210 nan 0.000 0.420 104 T N 7.248 121.796 114.554 -0.010 0.000 2.893 104 T HA 0.554 4.905 4.350 0.001 0.000 0.293 104 T C -0.917 173.855 174.700 0.120 0.000 1.027 104 T CA -0.438 61.692 62.100 0.051 0.000 0.988 104 T CB 1.780 70.649 68.868 0.002 0.000 1.043 104 T HN 0.356 nan 8.240 nan 0.000 0.461 105 L N 3.361 124.728 121.223 0.239 0.000 2.317 105 L HA 0.641 4.981 4.340 0.001 0.000 0.281 105 L C -0.917 176.228 176.870 0.458 0.000 1.024 105 L CA -0.881 54.172 54.840 0.356 0.000 0.810 105 L CB 1.268 43.551 42.059 0.374 0.000 1.240 105 L HN 0.396 nan 8.230 nan 0.000 0.427 106 L N 3.842 125.280 121.223 0.358 0.000 2.322 106 L HA 0.529 4.870 4.340 0.001 0.000 0.281 106 L C -0.366 176.475 176.870 -0.049 0.000 1.014 106 L CA -0.583 54.361 54.840 0.173 0.000 0.815 106 L CB 1.771 43.881 42.059 0.085 0.000 1.247 106 L HN 0.472 nan 8.230 nan 0.000 0.421 107 K N 3.917 124.126 120.400 -0.318 0.000 2.307 107 K HA 0.557 4.877 4.320 0.001 0.000 0.263 107 K C -0.893 175.482 176.600 -0.375 0.000 0.973 107 K CA -0.620 55.178 56.287 -0.814 0.000 0.846 107 K CB 1.140 32.993 32.500 -1.080 0.000 1.100 107 K HN 0.520 nan 8.250 nan 0.000 0.438 108 L N 3.279 124.312 121.223 -0.316 0.000 2.397 108 L HA 0.076 4.417 4.340 0.001 0.000 0.271 108 L C 1.741 178.522 176.870 -0.148 0.000 1.148 108 L CA -0.321 54.422 54.840 -0.162 0.000 0.825 108 L CB 1.302 43.301 42.059 -0.099 0.000 1.117 108 L HN 0.834 nan 8.230 nan 0.000 0.456 109 S N 0.420 116.063 115.700 -0.094 0.000 2.345 109 S HA -0.072 4.398 4.470 0.001 0.000 0.220 109 S C 0.857 175.421 174.600 -0.061 0.000 1.031 109 S CA 0.621 58.777 58.200 -0.074 0.000 0.996 109 S CB -0.233 62.937 63.200 -0.050 0.000 0.882 109 S HN 0.691 nan 8.310 nan 0.000 0.445 110 T N 2.719 117.245 114.554 -0.048 0.000 2.758 110 T HA 0.737 5.088 4.350 0.001 0.000 0.285 110 T C 0.025 174.704 174.700 -0.035 0.000 0.981 110 T CA -0.266 61.813 62.100 -0.034 0.000 0.965 110 T CB 1.358 70.215 68.868 -0.018 0.000 0.927 110 T HN 0.588 nan 8.240 nan 0.000 0.448 111 A N 2.912 125.708 122.820 -0.041 0.000 2.466 111 A HA 0.648 4.969 4.320 0.001 0.000 0.238 111 A C 0.816 178.391 177.584 -0.015 0.000 1.074 111 A CA -0.467 51.543 52.037 -0.044 0.000 0.774 111 A CB -0.094 18.867 19.000 -0.064 0.000 1.015 111 A HN 1.035 nan 8.150 nan 0.000 0.498 112 A N 1.262 124.085 122.820 0.005 0.000 2.332 112 A HA 0.550 4.870 4.320 0.001 0.000 0.258 112 A C 0.496 178.116 177.584 0.059 0.000 1.087 112 A CA -0.106 51.982 52.037 0.086 0.000 0.802 112 A CB 0.106 19.247 19.000 0.234 0.000 1.042 112 A HN 0.936 nan 8.150 nan 0.000 0.489 113 S N 1.267 117.052 115.700 0.142 0.000 2.448 113 S HA 0.498 4.969 4.470 0.001 0.000 0.320 113 S C -0.684 174.108 174.600 0.320 0.000 1.071 113 S CA -0.318 57.965 58.200 0.139 0.000 1.113 113 S CB -0.050 63.207 63.200 0.095 0.000 0.972 113 S HN 0.409 nan 8.310 nan 0.000 0.465 114 F N 3.252 123.228 119.950 0.044 0.000 2.471 114 F HA 0.432 4.960 4.527 0.002 0.000 0.353 114 F C 1.387 177.209 175.800 0.036 0.000 1.113 114 F CA -0.734 57.296 58.000 0.049 0.000 1.262 114 F CB 0.614 39.649 39.000 0.058 0.000 1.146 114 F HN 0.645 nan 8.300 nan 0.000 0.578 115 S N 2.252 118.032 115.700 0.132 0.000 2.973 115 S HA 0.295 4.766 4.470 0.001 0.000 0.317 115 S C 0.376 174.966 174.600 -0.017 0.000 1.196 115 S CA -0.408 57.826 58.200 0.056 0.000 0.894 115 S CB 1.383 64.609 63.200 0.043 0.000 1.292 115 S HN 0.541 nan 8.310 nan 0.000 0.614 116 Q N 0.193 119.975 119.800 -0.029 0.000 2.230 116 Q HA 0.038 4.379 4.340 0.001 0.000 0.202 116 Q C 1.247 177.183 176.000 -0.106 0.000 0.963 116 Q CA 1.636 57.400 55.803 -0.065 0.000 0.866 116 Q CB -0.785 27.918 28.738 -0.058 0.000 0.931 116 Q HN 0.830 nan 8.270 nan 0.000 0.452 117 T N -2.388 112.112 114.554 -0.090 0.000 3.134 117 T HA 0.410 4.761 4.350 0.001 0.000 0.260 117 T C -0.040 174.599 174.700 -0.102 0.000 1.027 117 T CA -0.444 61.593 62.100 -0.104 0.000 0.913 117 T CB 0.588 69.417 68.868 -0.064 0.000 1.046 117 T HN 0.039 nan 8.240 nan 0.000 0.553 118 V N 2.252 122.084 119.914 -0.136 0.000 2.559 118 V HA 0.680 4.801 4.120 0.001 0.000 0.289 118 V C -0.527 175.223 176.094 -0.574 0.000 1.036 118 V CA -0.510 61.680 62.300 -0.183 0.000 0.887 118 V CB 1.222 33.040 31.823 -0.009 0.000 1.022 118 V HN 0.687 nan 8.190 nan 0.000 0.442 119 S N 3.109 118.395 115.700 -0.689 0.000 2.752 119 S HA 0.965 5.436 4.470 0.001 0.000 0.284 119 S C -0.493 173.851 174.600 -0.426 0.000 1.189 119 S CA -0.337 57.175 58.200 -1.147 0.000 0.835 119 S CB 2.017 64.933 63.200 -0.474 0.000 1.192 119 S HN 1.387 nan 8.310 nan 0.000 0.506 120 A N 0.236 122.994 122.820 -0.103 0.000 2.295 120 A HA 0.816 5.137 4.320 0.001 0.000 0.318 120 A C -0.138 177.529 177.584 0.139 0.000 1.134 120 A CA -0.773 51.395 52.037 0.218 0.000 0.827 120 A CB 1.095 20.301 19.000 0.344 0.000 1.136 120 A HN 1.407 nan 8.150 nan 0.000 0.493 121 V N 1.391 121.231 119.914 -0.123 0.000 2.743 121 V HA 0.389 4.510 4.120 0.001 0.000 0.301 121 V C 0.205 176.094 176.094 -0.342 0.000 1.057 121 V CA -0.635 61.239 62.300 -0.710 0.000 1.006 121 V CB 0.945 32.061 31.823 -1.179 0.000 1.024 121 V HN 1.022 nan 8.190 nan 0.000 0.473 122 C N 6.064 125.162 119.300 -0.335 0.000 2.605 122 C HA 0.461 4.922 4.460 0.001 0.000 0.404 122 C C 0.239 175.138 174.990 -0.152 0.000 1.284 122 C CA -0.715 58.205 59.018 -0.162 0.000 2.199 122 C CB -0.179 27.500 27.740 -0.102 0.000 2.647 122 C HN 0.752 nan 8.230 nan 0.000 0.604 123 L N 4.470 125.641 121.223 -0.086 0.000 2.325 123 L HA 0.484 4.825 4.340 0.001 0.000 0.278 123 L C -1.440 175.420 176.870 -0.018 0.000 1.023 123 L CA -1.021 53.776 54.840 -0.070 0.000 0.811 123 L CB 1.330 43.350 42.059 -0.064 0.000 1.249 123 L HN 0.622 nan 8.230 nan 0.000 0.431 124 P HA 0.270 nan 4.420 nan 0.000 0.282 124 P C -0.979 176.360 177.300 0.064 0.000 1.287 124 P CA -0.500 62.667 63.100 0.113 0.000 0.792 124 P CB 1.228 33.083 31.700 0.258 0.000 1.163 125 S N -1.609 114.131 115.700 0.068 0.000 2.578 125 S HA 0.471 4.942 4.470 0.001 0.000 0.283 125 S C 1.192 175.816 174.600 0.039 0.000 1.195 125 S CA -0.182 58.033 58.200 0.027 0.000 1.050 125 S CB 1.128 64.329 63.200 0.003 0.000 1.012 125 S HN 0.594 nan 8.310 nan 0.000 0.511 126 A N 2.151 124.982 122.820 0.019 0.000 2.131 126 A HA -0.019 4.302 4.320 0.001 0.000 0.220 126 A C 1.962 179.558 177.584 0.021 0.000 1.158 126 A CA 1.527 53.577 52.037 0.022 0.000 0.665 126 A CB -1.081 17.923 19.000 0.006 0.000 0.795 126 A HN 1.397 nan 8.150 nan 0.000 0.460 127 S N -0.713 114.990 115.700 0.006 0.000 2.582 127 S HA 0.189 4.660 4.470 0.001 0.000 0.234 127 S C -0.414 174.164 174.600 -0.036 0.000 0.961 127 S CA -0.557 57.636 58.200 -0.011 0.000 0.953 127 S CB -0.097 63.091 63.200 -0.020 0.000 0.800 127 S HN 0.319 nan 8.310 nan 0.000 0.471 128 D N 2.631 123.014 120.400 -0.028 0.000 2.255 128 D HA 0.399 5.040 4.640 0.001 0.000 0.249 128 D C -0.946 175.246 176.300 -0.179 0.000 1.078 128 D CA 0.061 53.969 54.000 -0.152 0.000 0.896 128 D CB 1.402 42.107 40.800 -0.158 0.000 1.194 128 D HN 0.298 nan 8.370 nan 0.000 0.429 129 D N 1.401 121.602 120.400 -0.332 0.000 2.461 129 D HA 0.191 4.832 4.640 0.001 0.000 0.240 129 D C -1.170 174.935 176.300 -0.326 0.000 1.094 129 D CA -0.536 53.339 54.000 -0.208 0.000 0.868 129 D CB -0.055 40.676 40.800 -0.114 0.000 1.062 129 D HN 0.058 nan 8.370 nan 0.000 0.530 130 F N 2.764 122.708 119.950 -0.010 0.000 2.377 130 F HA 0.492 5.019 4.527 0.001 0.000 0.360 130 F C 1.125 176.921 175.800 -0.007 0.000 1.147 130 F CA -0.861 57.134 58.000 -0.009 0.000 1.170 130 F CB 0.664 39.657 39.000 -0.012 0.000 1.339 130 F HN 0.311 nan 8.300 nan 0.000 0.552 131 A N 2.410 125.281 122.820 0.084 0.000 2.466 131 A HA 0.577 4.898 4.320 0.001 0.000 0.238 131 A C 0.478 178.101 177.584 0.066 0.000 1.074 131 A CA -0.256 51.815 52.037 0.057 0.000 0.774 131 A CB 0.009 19.020 19.000 0.020 0.000 1.015 131 A HN 0.855 nan 8.150 nan 0.000 0.498 132 A N 0.312 123.159 122.820 0.045 0.000 2.520 132 A HA 0.490 4.811 4.320 0.001 0.000 0.245 132 A C 1.553 179.156 177.584 0.031 0.000 1.072 132 A CA 0.850 52.909 52.037 0.036 0.000 0.761 132 A CB -0.679 18.336 19.000 0.025 0.000 1.004 132 A HN 2.726 nan 8.150 nan 0.000 0.499 133 G N 1.654 110.471 108.800 0.030 0.000 2.238 133 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 133 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 133 G C 0.488 175.408 174.900 0.033 0.000 0.996 133 G CA 0.213 45.328 45.100 0.026 0.000 0.632 133 G HN 1.191 nan 8.290 nan 0.000 0.503 134 T N 2.987 117.570 114.554 0.047 0.000 2.829 134 T HA 0.433 4.783 4.350 0.001 0.000 0.293 134 T C 0.967 175.696 174.700 0.048 0.000 0.970 134 T CA 1.014 63.151 62.100 0.061 0.000 1.168 134 T CB 0.838 69.768 68.868 0.103 0.000 0.911 134 T HN 0.999 nan 8.240 nan 0.000 0.535 135 T N 2.117 116.698 114.554 0.044 0.000 2.752 135 T HA 0.416 4.767 4.350 0.001 0.000 0.295 135 T C 0.294 175.017 174.700 0.038 0.000 0.923 135 T CA -0.894 61.226 62.100 0.034 0.000 1.112 135 T CB -0.362 68.528 68.868 0.035 0.000 0.884 135 T HN 0.605 nan 8.240 nan 0.000 0.525 136 C N 2.907 122.215 119.300 0.014 0.000 2.803 136 C HA 0.882 5.343 4.460 0.001 0.000 0.389 136 C C 0.064 175.040 174.990 -0.023 0.000 1.433 136 C CA -0.719 58.298 59.018 -0.002 0.000 1.714 136 C CB 1.667 29.381 27.740 -0.043 0.000 2.106 136 C HN 0.821 nan 8.230 nan 0.000 0.480 137 V N 0.491 120.366 119.914 -0.065 0.000 2.735 137 V HA 0.681 4.802 4.120 0.001 0.000 0.310 137 V C -0.205 175.744 176.094 -0.241 0.000 1.061 137 V CA -0.158 62.053 62.300 -0.148 0.000 0.913 137 V CB 1.817 33.523 31.823 -0.195 0.000 1.005 137 V HN 0.949 nan 8.190 nan 0.000 0.428 138 T N 2.668 117.072 114.554 -0.251 0.000 2.841 138 T HA 0.753 5.104 4.350 0.001 0.000 0.283 138 T C -0.368 174.126 174.700 -0.343 0.000 1.000 138 T CA -0.121 61.830 62.100 -0.249 0.000 0.977 138 T CB 1.388 70.167 68.868 -0.148 0.000 0.979 138 T HN 1.042 nan 8.240 nan 0.000 0.446 139 T N 0.834 115.163 114.554 -0.376 0.000 2.916 139 T HA 0.936 5.286 4.350 0.001 0.000 0.292 139 T C 0.044 174.554 174.700 -0.317 0.000 1.055 139 T CA -0.470 61.364 62.100 -0.444 0.000 1.009 139 T CB 1.723 70.157 68.868 -0.723 0.000 1.118 139 T HN 1.163 nan 8.240 nan 0.000 0.497 140 G N -0.417 108.151 108.800 -0.386 0.000 2.328 140 G HA2 0.352 4.313 3.960 0.001 0.000 0.299 140 G HA3 0.352 4.313 3.960 0.001 0.000 0.299 140 G C -1.230 173.447 174.900 -0.371 0.000 1.435 140 G CA -0.869 44.043 45.100 -0.313 0.000 0.865 140 G HN 0.681 nan 8.290 nan 0.000 0.601 141 W N 1.260 122.462 121.300 -0.164 0.000 3.194 141 W HA 0.391 5.051 4.660 0.001 0.000 0.408 141 W C 1.100 177.455 176.519 -0.274 0.000 1.072 141 W CA -0.107 57.050 57.345 -0.313 0.000 1.953 141 W CB 0.851 29.943 29.460 -0.612 0.000 1.091 141 W HN 0.817 nan 8.180 nan 0.000 0.699 142 G N 0.741 109.556 108.800 0.025 0.000 2.651 142 G HA2 0.321 4.282 3.960 0.001 0.000 0.260 142 G HA3 0.321 4.282 3.960 0.001 0.000 0.260 142 G C -0.038 174.880 174.900 0.030 0.000 1.216 142 G CA -0.719 44.408 45.100 0.045 0.000 0.913 142 G HN -0.012 nan 8.290 nan 0.000 0.535 143 L N 0.165 121.423 121.223 0.058 0.000 2.578 143 L HA 0.016 4.357 4.340 0.001 0.000 0.279 143 L C 1.955 178.852 176.870 0.045 0.000 1.227 143 L CA 0.378 55.253 54.840 0.059 0.000 0.900 143 L CB 0.492 42.610 42.059 0.097 0.000 1.144 143 L HN 0.783 nan 8.230 nan 0.000 0.496 144 T N 0.049 114.621 114.554 0.030 0.000 3.107 144 T HA 0.113 4.464 4.350 0.001 0.000 0.249 144 T C 0.472 175.194 174.700 0.036 0.000 1.096 144 T CA -0.315 61.797 62.100 0.020 0.000 1.012 144 T CB -0.059 68.812 68.868 0.005 0.000 0.977 144 T HN 0.713 nan 8.240 nan 0.000 0.527 145 R N -0.560 119.973 120.500 0.056 0.000 2.560 145 R HA 0.380 4.721 4.340 0.001 0.000 0.267 145 R C -1.454 174.909 176.300 0.104 0.000 1.150 145 R CA -0.919 55.224 56.100 0.072 0.000 0.997 145 R CB 0.402 30.727 30.300 0.041 0.000 1.250 145 R HN 0.090 nan 8.270 nan 0.000 0.433 146 Y N 0.000 120.308 120.300 0.014 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 146 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 146 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758