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 2o1q_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKSKIKEEYV QXDQVDWKPF PAAFSTGGIR WKLLHVSPEX GSWTAIFDCP DATA SEQUENCE AGSSFAAHVH VGPGEYFLTK GKXDVRGGKA AGGDTAIAPG YGYESANARH DATA SEQUENCE DKTEFPVASE FYXSFLGPLT FVKPDGSPIA VIGWEDAQGA WAA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.008 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 3 K N 2.240 122.645 120.400 0.008 0.000 2.156 3 K HA 0.729 5.059 4.320 0.017 0.000 0.271 3 K C -0.183 176.422 176.600 0.008 0.000 0.995 3 K CA -0.578 55.715 56.287 0.009 0.000 0.890 3 K CB 1.600 34.105 32.500 0.008 0.000 1.073 3 K HN 0.659 nan 8.250 nan 0.000 0.454 4 S N 1.655 117.360 115.700 0.009 0.000 2.652 4 S HA 0.210 4.690 4.470 0.017 0.000 0.270 4 S C -0.058 174.548 174.600 0.010 0.000 1.243 4 S CA -0.990 57.216 58.200 0.010 0.000 0.999 4 S CB 0.802 64.008 63.200 0.011 0.000 0.973 4 S HN 0.600 nan 8.310 nan 0.000 0.544 5 K N 0.530 120.936 120.400 0.010 0.000 2.219 5 K HA 0.252 4.582 4.320 0.017 0.000 0.258 5 K C -0.304 176.304 176.600 0.014 0.000 1.008 5 K CA -0.719 55.575 56.287 0.011 0.000 0.928 5 K CB 0.119 32.625 32.500 0.010 0.000 0.983 5 K HN 0.475 nan 8.250 nan 0.000 0.484 6 I N 1.889 122.469 120.570 0.016 0.000 2.588 6 I HA -0.027 4.153 4.170 0.017 0.000 0.283 6 I C 0.738 176.871 176.117 0.028 0.000 1.119 6 I CA 0.020 61.334 61.300 0.024 0.000 1.419 6 I CB 0.878 38.895 38.000 0.028 0.000 1.394 6 I HN 0.602 nan 8.210 nan 0.000 0.562 7 K N 5.512 125.933 120.400 0.034 0.000 2.270 7 K HA 0.103 4.434 4.320 0.017 0.000 0.276 7 K C 0.053 176.681 176.600 0.047 0.000 1.023 7 K CA -0.415 55.894 56.287 0.037 0.000 0.955 7 K CB 0.477 33.000 32.500 0.039 0.000 0.975 7 K HN 0.625 nan 8.250 nan 0.000 0.471 8 E N 1.939 122.164 120.200 0.041 0.000 2.392 8 E HA 0.218 4.578 4.350 0.017 0.000 0.259 8 E C -0.237 176.404 176.600 0.068 0.000 1.108 8 E CA 0.142 56.569 56.400 0.045 0.000 0.916 8 E CB 0.551 30.272 29.700 0.035 0.000 0.989 8 E HN 0.587 nan 8.360 nan 0.000 0.432 9 E N 0.461 120.709 120.200 0.080 0.000 2.343 9 E HA 0.450 4.810 4.350 0.017 0.000 0.270 9 E C -1.484 175.211 176.600 0.157 0.000 0.895 9 E CA -0.966 55.499 56.400 0.108 0.000 0.767 9 E CB 1.943 31.711 29.700 0.113 0.000 1.248 9 E HN 0.403 nan 8.360 nan 0.000 0.440 10 Y N 0.801 121.117 120.300 0.026 0.000 2.433 10 Y HA 0.461 5.020 4.550 0.015 0.000 0.337 10 Y C -1.854 174.057 175.900 0.019 0.000 1.026 10 Y CA -0.762 57.348 58.100 0.017 0.000 1.037 10 Y CB 1.423 39.889 38.460 0.009 0.000 1.245 10 Y HN 0.324 nan 8.280 nan 0.000 0.443 11 V N 6.412 125.774 119.914 -0.920 0.000 2.483 11 V HA 0.353 4.483 4.120 0.017 0.000 0.297 11 V C -0.298 175.247 176.094 -0.914 0.000 1.027 11 V CA -0.733 61.168 62.300 -0.664 0.000 0.855 11 V CB 1.384 33.014 31.823 -0.322 0.000 0.995 11 V HN 0.807 nan 8.190 nan 0.000 0.424 15 Q N 0.727 120.484 119.800 -0.072 0.000 2.172 15 Q HA 0.391 4.741 4.340 0.017 0.000 0.217 15 Q C -0.499 175.463 176.000 -0.063 0.000 0.832 15 Q CA -0.007 55.766 55.803 -0.049 0.000 1.010 15 Q CB 2.206 30.929 28.738 -0.025 0.000 1.133 15 Q HN 0.046 nan 8.270 nan 0.000 0.489 16 V N 1.208 121.060 119.914 -0.103 0.000 2.487 16 V HA 0.219 4.349 4.120 0.017 0.000 0.298 16 V C -0.379 175.636 176.094 -0.131 0.000 1.028 16 V CA -0.950 61.302 62.300 -0.080 0.000 0.860 16 V CB 2.020 33.800 31.823 -0.073 0.000 0.991 16 V HN 0.126 nan 8.190 nan 0.000 0.427 17 D N 2.916 123.277 120.400 -0.066 0.000 2.345 17 D HA 0.157 4.807 4.640 0.017 0.000 0.247 17 D C -0.132 176.181 176.300 0.022 0.000 1.108 17 D CA -0.004 53.975 54.000 -0.035 0.000 0.894 17 D CB 0.960 41.759 40.800 -0.001 0.000 1.203 17 D HN 0.437 nan 8.370 nan 0.000 0.430 18 W N 1.741 123.106 121.300 0.108 0.000 2.170 18 W HA 0.079 4.746 4.660 0.013 0.000 0.342 18 W C 1.136 177.754 176.519 0.165 0.000 1.294 18 W CA -0.054 57.383 57.345 0.154 0.000 1.246 18 W CB 0.545 30.077 29.460 0.121 0.000 1.156 18 W HN -0.077 nan 8.180 nan 0.000 0.572 19 K N 3.368 124.092 120.400 0.540 0.000 2.318 19 K HA 0.385 4.715 4.320 0.017 0.000 0.249 19 K C -2.464 174.476 176.600 0.567 0.000 0.942 19 K CA -2.042 54.502 56.287 0.429 0.000 0.808 19 K CB 1.585 34.286 32.500 0.335 0.000 1.189 19 K HN -0.035 nan 8.250 nan 0.000 0.428 20 P HA -0.016 nan 4.420 nan 0.000 0.268 20 P C -0.778 176.758 177.300 0.394 0.000 1.204 20 P CA -0.088 63.208 63.100 0.326 0.000 0.768 20 P CB 0.228 32.029 31.700 0.169 0.000 0.842 21 F N 5.633 125.700 119.950 0.195 0.000 2.429 21 F HA 0.324 4.861 4.527 0.017 0.000 0.348 21 F C -1.816 173.973 175.800 -0.019 0.000 1.109 21 F CA -2.355 55.628 58.000 -0.028 0.000 1.232 21 F CB -0.094 38.903 39.000 -0.005 0.000 1.157 21 F HN 0.279 nan 8.300 nan 0.000 0.564 22 P HA 0.002 nan 4.420 nan 0.000 0.261 22 P C -0.215 176.926 177.300 -0.265 0.000 1.173 22 P CA 0.512 63.340 63.100 -0.454 0.000 0.760 22 P CB 0.625 31.978 31.700 -0.578 0.000 0.783 23 A N 4.413 127.117 122.820 -0.194 0.000 2.070 23 A HA -0.118 4.212 4.320 0.017 0.000 0.220 23 A C 2.071 179.518 177.584 -0.229 0.000 1.159 23 A CA 1.744 53.697 52.037 -0.140 0.000 0.656 23 A CB -1.177 17.756 19.000 -0.112 0.000 0.800 23 A HN 0.555 nan 8.150 nan 0.000 0.453 24 A N -1.624 120.920 122.820 -0.460 0.000 2.070 24 A HA 0.134 4.464 4.320 0.017 0.000 0.220 24 A C 1.200 178.361 177.584 -0.705 0.000 1.159 24 A CA 1.222 52.835 52.037 -0.707 0.000 0.656 24 A CB -0.436 17.870 19.000 -1.156 0.000 0.800 24 A HN 0.494 nan 8.150 nan 0.000 0.453 25 F N -0.748 119.092 119.950 -0.183 0.000 2.772 25 F HA 0.291 4.827 4.527 0.016 0.000 0.316 25 F C 0.718 176.668 175.800 0.250 0.000 1.114 25 F CA -0.038 57.869 58.000 -0.155 0.000 1.191 25 F CB 0.051 38.747 39.000 -0.506 0.000 1.065 25 F HN 0.190 nan 8.300 nan 0.000 0.534 26 S N -1.812 114.054 115.700 0.278 0.000 2.636 26 S HA 0.740 5.220 4.470 0.017 0.000 0.268 26 S C -0.881 173.762 174.600 0.071 0.000 1.159 26 S CA -0.622 57.693 58.200 0.191 0.000 0.815 26 S CB 2.520 65.827 63.200 0.177 0.000 1.130 26 S HN -0.046 nan 8.310 nan 0.000 0.471 27 T N -1.205 113.356 114.554 0.011 0.000 2.932 27 T HA 0.636 4.996 4.350 0.017 0.000 0.318 27 T C 0.548 175.237 174.700 -0.019 0.000 1.265 27 T CA 0.795 62.898 62.100 0.004 0.000 1.036 27 T CB 0.711 69.590 68.868 0.019 0.000 1.209 27 T HN 2.615 nan 8.240 nan 0.000 0.484 28 G N 1.203 109.994 108.800 -0.015 0.000 2.163 28 G HA2 0.255 4.225 3.960 0.017 0.000 0.213 28 G HA3 0.255 4.225 3.960 0.017 0.000 0.213 28 G C 1.108 175.988 174.900 -0.033 0.000 0.991 28 G CA 0.695 45.783 45.100 -0.020 0.000 0.653 28 G HN 2.228 nan 8.290 nan 0.000 0.518 29 G N -0.588 108.196 108.800 -0.028 0.000 2.141 29 G HA2 -0.148 3.822 3.960 0.017 0.000 0.195 29 G HA3 -0.148 3.822 3.960 0.017 0.000 0.195 29 G C 0.310 175.188 174.900 -0.036 0.000 1.012 29 G CA 0.064 45.151 45.100 -0.022 0.000 0.696 29 G HN 1.260 nan 8.290 nan 0.000 0.508 30 I N 0.372 120.916 120.570 -0.043 0.000 2.648 30 I HA 0.297 4.477 4.170 0.017 0.000 0.284 30 I C 1.165 177.364 176.117 0.137 0.000 1.153 30 I CA 0.273 61.540 61.300 -0.055 0.000 1.426 30 I CB 0.517 38.391 38.000 -0.211 0.000 1.381 30 I HN 0.146 nan 8.210 nan 0.000 0.571 31 R N 5.628 126.210 120.500 0.136 0.000 2.892 31 R HA 0.592 4.942 4.340 0.017 0.000 0.265 31 R C -1.310 175.348 176.300 0.596 0.000 1.025 31 R CA -0.674 55.637 56.100 0.352 0.000 0.982 31 R CB 2.565 32.952 30.300 0.145 0.000 1.185 31 R HN 0.689 nan 8.270 nan 0.000 0.484 32 W N 0.249 121.867 121.300 0.531 0.000 3.025 32 W HA 0.548 5.217 4.660 0.016 0.000 0.343 32 W C -1.980 174.714 176.519 0.292 0.000 1.246 32 W CA -1.225 56.319 57.345 0.332 0.000 1.178 32 W CB 0.688 30.211 29.460 0.104 0.000 1.463 32 W HN 0.371 nan 8.180 nan 0.000 0.578 33 K N 2.333 122.493 120.400 -0.400 0.000 2.541 33 K HA 0.422 4.753 4.320 0.017 0.000 0.250 33 K C -1.091 174.683 176.600 -1.376 0.000 0.950 33 K CA -1.061 54.562 56.287 -1.106 0.000 0.805 33 K CB 2.866 34.893 32.500 -0.790 0.000 1.166 33 K HN 0.347 nan 8.250 nan 0.000 0.430 34 L N 4.425 124.242 121.223 -2.344 0.000 2.360 34 L HA 0.165 4.515 4.340 0.017 0.000 0.276 34 L C 0.223 176.489 176.870 -1.006 0.000 1.121 34 L CA 0.440 54.381 54.840 -1.498 0.000 0.845 34 L CB 0.334 41.436 42.059 -1.595 0.000 1.143 34 L HN 0.775 nan 8.230 nan 0.000 0.452 35 L N 3.740 124.692 121.223 -0.453 0.000 2.500 35 L HA 0.292 4.642 4.340 0.017 0.000 0.219 35 L C -0.263 176.594 176.870 -0.022 0.000 1.057 35 L CA -0.181 54.520 54.840 -0.231 0.000 0.854 35 L CB 0.072 42.059 42.059 -0.119 0.000 1.078 35 L HN 0.757 nan 8.230 nan 0.000 0.480 36 H N -0.645 118.386 119.070 -0.064 0.000 3.112 36 H HA 0.489 5.055 4.556 0.017 0.000 0.347 36 H C -1.480 173.933 175.328 0.142 0.000 1.188 36 H CA -0.995 55.072 56.048 0.032 0.000 1.240 36 H CB 1.724 31.511 29.762 0.043 0.000 1.920 36 H HN -0.192 nan 8.280 nan 0.000 0.535 37 V N 1.616 121.179 119.914 -0.585 0.000 2.823 37 V HA 0.752 4.883 4.120 0.017 0.000 0.312 37 V C -0.808 174.827 176.094 -0.766 0.000 1.072 37 V CA -0.605 61.492 62.300 -0.338 0.000 0.937 37 V CB 2.036 33.945 31.823 0.144 0.000 1.013 37 V HN 0.750 nan 8.190 nan 0.000 0.430 38 S N 4.867 120.334 115.700 -0.388 0.000 2.577 38 S HA 0.498 4.978 4.470 0.017 0.000 0.294 38 S C -1.992 172.205 174.600 -0.671 0.000 1.161 38 S CA -0.907 57.121 58.200 -0.288 0.000 1.143 38 S CB 1.577 64.797 63.200 0.033 0.000 0.991 38 S HN 0.836 nan 8.310 nan 0.000 0.475 39 P HA -0.072 nan 4.420 nan 0.000 0.220 39 P C 0.650 177.556 177.300 -0.657 0.000 1.148 39 P CA 0.614 62.889 63.100 -1.375 0.000 0.803 39 P CB 0.321 31.532 31.700 -0.814 0.000 0.782 43 S N 0.562 116.393 115.700 0.219 0.000 2.687 43 S HA 0.900 5.380 4.470 0.017 0.000 0.283 43 S C -0.264 174.651 174.600 0.524 0.000 1.170 43 S CA -0.663 57.751 58.200 0.357 0.000 1.008 43 S CB 1.593 64.918 63.200 0.209 0.000 1.026 43 S HN 1.010 nan 8.310 nan 0.000 0.541 44 W N -0.967 120.503 121.300 0.282 0.000 3.146 44 W HA 0.622 5.292 4.660 0.017 0.000 0.319 44 W C -2.104 174.629 176.519 0.356 0.000 1.258 44 W CA -0.875 56.643 57.345 0.288 0.000 1.189 44 W CB 0.446 30.081 29.460 0.291 0.000 1.412 44 W HN 0.636 nan 8.180 nan 0.000 0.567 45 T N 1.561 116.335 114.554 0.366 0.000 2.993 45 T HA 0.734 5.094 4.350 0.017 0.000 0.312 45 T C -0.894 173.835 174.700 0.049 0.000 1.115 45 T CA -0.202 61.936 62.100 0.064 0.000 1.027 45 T CB 1.898 70.755 68.868 -0.018 0.000 1.116 45 T HN 0.849 nan 8.240 nan 0.000 0.464 46 A N 2.444 125.225 122.820 -0.066 0.000 2.609 46 A HA 0.923 5.253 4.320 0.017 0.000 0.291 46 A C -1.723 175.674 177.584 -0.312 0.000 1.096 46 A CA -0.747 51.195 52.037 -0.159 0.000 0.684 46 A CB 1.363 20.432 19.000 0.115 0.000 1.282 46 A HN 0.891 nan 8.150 nan 0.000 0.412 47 I N 0.102 120.424 120.570 -0.413 0.000 2.569 47 I HA 0.792 4.972 4.170 0.017 0.000 0.296 47 I C -1.823 174.092 176.117 -0.336 0.000 1.028 47 I CA -0.974 60.185 61.300 -0.235 0.000 1.082 47 I CB 1.492 39.497 38.000 0.009 0.000 1.264 47 I HN 0.553 nan 8.210 nan 0.000 0.429 48 F N 4.265 124.166 119.950 -0.081 0.000 2.551 48 F HA 0.418 4.954 4.527 0.016 0.000 0.316 48 F C -0.580 175.137 175.800 -0.139 0.000 1.089 48 F CA -0.733 57.223 58.000 -0.073 0.000 0.915 48 F CB 1.611 40.323 39.000 -0.480 0.000 1.186 48 F HN 0.303 nan 8.300 nan 0.000 0.456 49 D N 1.743 122.049 120.400 -0.157 0.000 2.425 49 D HA 0.526 5.176 4.640 0.017 0.000 0.240 49 D C -1.596 174.500 176.300 -0.341 0.000 1.080 49 D CA -0.114 53.592 54.000 -0.489 0.000 0.836 49 D CB 0.932 40.944 40.800 -1.313 0.000 1.125 49 D HN 0.529 nan 8.370 nan 0.000 0.525 50 C N 6.150 125.252 119.300 -0.330 0.000 2.344 50 C HA 0.520 4.990 4.460 0.017 0.000 0.326 50 C C -2.271 172.567 174.990 -0.252 0.000 1.201 50 C CA -1.464 57.303 59.018 -0.418 0.000 1.410 50 C CB 1.110 28.246 27.740 -1.006 0.000 2.070 50 C HN 0.546 nan 8.230 nan 0.000 0.445 51 P HA 0.187 nan 4.420 nan 0.000 0.269 51 P C -0.128 177.161 177.300 -0.017 0.000 1.215 51 P CA 0.261 63.310 63.100 -0.085 0.000 0.780 51 P CB 0.534 32.191 31.700 -0.071 0.000 0.898 52 A N 2.382 125.207 122.820 0.009 0.000 2.565 52 A HA 0.381 4.712 4.320 0.017 0.000 0.237 52 A C 1.557 179.164 177.584 0.039 0.000 1.053 52 A CA 0.958 53.021 52.037 0.044 0.000 0.755 52 A CB -1.527 17.489 19.000 0.027 0.000 0.980 52 A HN 0.878 nan 8.150 nan 0.000 0.506 53 G N 1.280 110.115 108.800 0.059 0.000 2.195 53 G HA2 -0.183 3.787 3.960 0.017 0.000 0.246 53 G HA3 -0.183 3.787 3.960 0.017 0.000 0.246 53 G C 0.645 175.576 174.900 0.051 0.000 0.984 53 G CA 0.894 46.019 45.100 0.041 0.000 0.633 53 G HN 2.176 nan 8.290 nan 0.000 0.525 54 S N -0.074 115.674 115.700 0.081 0.000 2.632 54 S HA 0.818 5.299 4.470 0.017 0.000 0.267 54 S C 0.169 174.868 174.600 0.166 0.000 1.276 54 S CA 0.824 59.065 58.200 0.068 0.000 0.998 54 S CB 2.048 65.229 63.200 -0.032 0.000 0.953 54 S HN 2.073 nan 8.310 nan 0.000 0.547 55 S N 0.011 115.745 115.700 0.057 0.000 2.588 55 S HA 0.705 5.185 4.470 0.017 0.000 0.269 55 S C -1.422 173.161 174.600 -0.028 0.000 1.157 55 S CA -0.994 57.256 58.200 0.084 0.000 0.824 55 S CB 0.275 63.525 63.200 0.083 0.000 1.126 55 S HN 0.576 nan 8.310 nan 0.000 0.464 56 F N 1.360 121.457 119.950 0.244 0.000 2.425 56 F HA 0.775 5.312 4.527 0.016 0.000 0.331 56 F C 1.077 177.091 175.800 0.356 0.000 1.085 56 F CA -0.173 58.011 58.000 0.306 0.000 1.028 56 F CB 1.474 40.669 39.000 0.323 0.000 1.177 56 F HN 0.997 nan 8.300 nan 0.000 0.487 57 A N 1.493 124.728 122.820 0.692 0.000 2.406 57 A HA 0.567 4.897 4.320 0.017 0.000 0.243 57 A C 0.036 178.015 177.584 0.657 0.000 1.082 57 A CA -0.204 52.185 52.037 0.588 0.000 0.786 57 A CB -0.280 19.070 19.000 0.583 0.000 1.029 57 A HN 0.986 nan 8.150 nan 0.000 0.495 58 A N 1.937 125.005 122.820 0.413 0.000 2.540 58 A HA 0.531 4.861 4.320 0.017 0.000 0.239 58 A C 0.392 178.105 177.584 0.215 0.000 1.061 58 A CA 0.713 52.890 52.037 0.234 0.000 0.758 58 A CB -0.437 18.650 19.000 0.145 0.000 0.991 58 A HN 1.492 nan 8.150 nan 0.000 0.502 59 H N -1.109 117.921 119.070 -0.067 0.000 3.014 59 H HA 0.647 5.213 4.556 0.017 0.000 0.337 59 H C -2.079 173.102 175.328 -0.245 0.000 1.320 59 H CA -0.940 54.901 56.048 -0.344 0.000 1.128 59 H CB 0.812 29.997 29.762 -0.961 0.000 1.862 59 H HN 0.455 nan 8.280 nan 0.000 0.536 60 V N 1.866 121.662 119.914 -0.197 0.000 2.540 60 V HA 0.211 4.341 4.120 0.017 0.000 0.302 60 V C 0.007 175.998 176.094 -0.171 0.000 1.035 60 V CA -0.758 61.443 62.300 -0.166 0.000 0.873 60 V CB 1.558 33.317 31.823 -0.107 0.000 0.992 60 V HN 0.727 nan 8.190 nan 0.000 0.428 61 H N 3.344 122.298 119.070 -0.193 0.000 2.742 61 H HA 0.151 4.717 4.556 0.017 0.000 0.302 61 H C 0.953 176.236 175.328 -0.076 0.000 1.069 61 H CA 0.091 56.072 56.048 -0.112 0.000 1.446 61 H CB 2.164 31.829 29.762 -0.161 0.000 1.462 61 H HN 0.647 nan 8.280 nan 0.000 0.499 62 V N 1.711 121.648 119.914 0.039 0.000 3.129 62 V HA 0.262 4.393 4.120 0.017 0.000 0.259 62 V C 0.905 177.038 176.094 0.065 0.000 1.116 62 V CA 1.135 63.460 62.300 0.041 0.000 1.127 62 V CB 0.158 32.004 31.823 0.038 0.000 0.742 62 V HN 0.679 nan 8.190 nan 0.000 0.474 63 G N 0.248 109.105 108.800 0.097 0.000 2.798 63 G HA2 0.656 4.627 3.960 0.017 0.000 0.286 63 G HA3 0.656 4.627 3.960 0.017 0.000 0.286 63 G C -3.318 171.614 174.900 0.054 0.000 1.389 63 G CA -1.565 43.585 45.100 0.082 0.000 0.894 63 G HN 0.146 nan 8.290 nan 0.000 0.488 64 P HA 0.351 nan 4.420 nan 0.000 0.271 64 P C 0.005 177.239 177.300 -0.110 0.000 1.218 64 P CA 0.198 63.212 63.100 -0.143 0.000 0.780 64 P CB 1.595 33.262 31.700 -0.055 0.000 0.901 65 G N 1.449 110.086 108.800 -0.272 0.000 2.563 65 G HA2 0.561 4.531 3.960 0.017 0.000 0.302 65 G HA3 0.561 4.531 3.960 0.017 0.000 0.302 65 G C -1.505 173.209 174.900 -0.311 0.000 1.301 65 G CA -0.583 44.360 45.100 -0.262 0.000 0.965 65 G HN 0.459 nan 8.290 nan 0.000 0.480 66 E N -0.183 119.877 120.200 -0.233 0.000 2.275 66 E HA 0.413 4.773 4.350 0.017 0.000 0.270 66 E C -1.613 174.936 176.600 -0.084 0.000 0.882 66 E CA -0.747 55.557 56.400 -0.161 0.000 0.758 66 E CB 2.606 32.371 29.700 0.109 0.000 1.195 66 E HN 0.623 nan 8.360 nan 0.000 0.419 67 Y N 0.367 120.577 120.300 -0.150 0.000 2.536 67 Y HA 0.724 5.283 4.550 0.016 0.000 0.347 67 Y C -1.437 174.613 175.900 0.250 0.000 1.000 67 Y CA -1.678 56.475 58.100 0.088 0.000 1.051 67 Y CB 1.222 39.728 38.460 0.077 0.000 1.259 67 Y HN 0.413 nan 8.280 nan 0.000 0.468 68 F N 5.152 125.412 119.950 0.516 0.000 2.513 68 F HA 0.465 5.003 4.527 0.017 0.000 0.358 68 F C -1.635 174.469 175.800 0.506 0.000 1.118 68 F CA -2.387 55.874 58.000 0.436 0.000 1.037 68 F CB 1.080 40.273 39.000 0.322 0.000 1.276 68 F HN 0.657 nan 8.300 nan 0.000 0.446 69 L N 6.887 128.534 121.223 0.708 0.000 2.407 69 L HA 0.262 4.612 4.340 0.017 0.000 0.282 69 L C 1.179 178.155 176.870 0.175 0.000 1.110 69 L CA 0.602 55.685 54.840 0.406 0.000 0.863 69 L CB 0.482 42.744 42.059 0.338 0.000 1.207 69 L HN 0.743 nan 8.230 nan 0.000 0.454 70 T N -0.084 114.432 114.554 -0.063 0.000 3.044 70 T HA 0.161 4.522 4.350 0.017 0.000 0.255 70 T C 0.629 175.324 174.700 -0.007 0.000 1.073 70 T CA 0.178 62.142 62.100 -0.228 0.000 1.125 70 T CB 0.077 68.717 68.868 -0.380 0.000 0.908 70 T HN 0.321 nan 8.240 nan 0.000 0.480 71 K N 0.016 120.453 120.400 0.062 0.000 2.498 71 K HA 0.693 5.024 4.320 0.017 0.000 0.254 71 K C 0.426 177.091 176.600 0.109 0.000 0.933 71 K CA -0.461 55.872 56.287 0.077 0.000 0.806 71 K CB 1.117 33.652 32.500 0.058 0.000 1.301 71 K HN 0.786 nan 8.250 nan 0.000 0.432 72 G N 1.348 110.206 108.800 0.097 0.000 2.488 72 G HA2 -0.170 3.800 3.960 0.017 0.000 0.237 72 G HA3 -0.170 3.800 3.960 0.017 0.000 0.237 72 G C -0.406 174.559 174.900 0.108 0.000 1.209 72 G CA 0.507 45.670 45.100 0.104 0.000 0.929 72 G HN 0.839 nan 8.290 nan 0.000 0.578 76 V N 3.323 123.043 119.914 -0.323 0.000 2.628 76 V HA 0.568 4.698 4.120 0.017 0.000 0.306 76 V C 0.360 176.325 176.094 -0.215 0.000 1.045 76 V CA -0.402 61.681 62.300 -0.361 0.000 0.905 76 V CB 1.508 33.082 31.823 -0.415 0.000 0.997 76 V HN 0.671 nan 8.190 nan 0.000 0.436 77 R N 4.484 124.874 120.500 -0.184 0.000 3.516 77 R HA -0.208 4.142 4.340 0.017 0.000 0.271 77 R C 1.131 177.387 176.300 -0.073 0.000 1.098 77 R CA 0.929 56.984 56.100 -0.074 0.000 0.732 77 R CB -1.761 28.522 30.300 -0.028 0.000 1.152 77 R HN 1.855 nan 8.270 nan 0.000 0.455 78 G N -2.053 106.690 108.800 -0.095 0.000 2.234 78 G HA2 -0.096 3.874 3.960 0.017 0.000 0.235 78 G HA3 -0.096 3.874 3.960 0.017 0.000 0.235 78 G C 0.627 175.478 174.900 -0.082 0.000 0.997 78 G CA 0.115 45.170 45.100 -0.076 0.000 0.623 78 G HN 1.485 nan 8.290 nan 0.000 0.514 79 G N -1.746 106.997 108.800 -0.096 0.000 2.699 79 G HA2 0.426 4.396 3.960 0.017 0.000 0.686 79 G HA3 0.426 4.396 3.960 0.017 0.000 0.686 79 G C 0.643 175.509 174.900 -0.057 0.000 1.301 79 G CA 1.022 46.070 45.100 -0.087 0.000 0.816 79 G HN 1.706 nan 8.290 nan 0.000 0.595 80 K N -0.410 119.963 120.400 -0.046 0.000 2.032 80 K HA 0.280 4.610 4.320 0.017 0.000 0.209 80 K C 3.214 179.800 176.600 -0.024 0.000 1.048 80 K CA 3.077 59.347 56.287 -0.028 0.000 0.927 80 K CB -1.030 31.458 32.500 -0.019 0.000 0.712 80 K HN 2.325 nan 8.250 nan 0.000 0.441 81 A N 0.739 123.544 122.820 -0.025 0.000 1.940 81 A HA 0.219 4.549 4.320 0.017 0.000 0.219 81 A C 2.616 180.188 177.584 -0.020 0.000 1.176 81 A CA 2.187 54.212 52.037 -0.020 0.000 0.631 81 A CB -0.635 18.352 19.000 -0.021 0.000 0.814 81 A HN 1.101 nan 8.150 nan 0.000 0.446 82 A N -2.374 120.430 122.820 -0.026 0.000 2.275 82 A HA 0.442 4.772 4.320 0.017 0.000 0.212 82 A C 1.674 179.245 177.584 -0.022 0.000 1.201 82 A CA 1.111 53.134 52.037 -0.024 0.000 0.843 82 A CB -0.692 18.290 19.000 -0.030 0.000 0.873 82 A HN 1.879 nan 8.150 nan 0.000 0.492 83 G N -2.226 106.561 108.800 -0.022 0.000 2.176 83 G HA2 -0.064 3.906 3.960 0.017 0.000 0.232 83 G HA3 -0.064 3.906 3.960 0.017 0.000 0.232 83 G C 0.837 175.725 174.900 -0.020 0.000 0.986 83 G CA 0.326 45.415 45.100 -0.017 0.000 0.643 83 G HN 1.217 nan 8.290 nan 0.000 0.522 84 G N -0.835 107.947 108.800 -0.030 0.000 2.975 84 G HA2 0.541 4.511 3.960 0.017 0.000 0.159 84 G HA3 0.541 4.511 3.960 0.017 0.000 0.159 84 G C -0.701 174.178 174.900 -0.035 0.000 1.525 84 G CA 0.364 45.442 45.100 -0.037 0.000 1.075 84 G HN 0.256 nan 8.290 nan 0.000 0.574 85 D N -0.886 119.484 120.400 -0.050 0.000 2.671 85 D HA 0.467 5.117 4.640 0.017 0.000 0.232 85 D C -1.041 175.221 176.300 -0.064 0.000 1.114 85 D CA -0.112 53.866 54.000 -0.037 0.000 0.858 85 D CB 2.138 42.933 40.800 -0.007 0.000 1.544 85 D HN 0.105 nan 8.370 nan 0.000 0.471 86 T N 0.851 115.380 114.554 -0.042 0.000 2.821 86 T HA 0.532 4.892 4.350 0.017 0.000 0.307 86 T C 0.055 174.746 174.700 -0.015 0.000 1.034 86 T CA -0.516 61.551 62.100 -0.055 0.000 0.953 86 T CB 0.952 69.795 68.868 -0.042 0.000 0.968 86 T HN 0.397 nan 8.240 nan 0.000 0.462 87 A N 4.426 127.234 122.820 -0.021 0.000 2.401 87 A HA 0.711 5.042 4.320 0.017 0.000 0.259 87 A C -0.084 177.531 177.584 0.053 0.000 1.103 87 A CA -0.368 51.703 52.037 0.058 0.000 0.789 87 A CB -0.016 19.039 19.000 0.092 0.000 1.035 87 A HN 0.875 nan 8.150 nan 0.000 0.491 88 I N 1.851 122.477 120.570 0.093 0.000 2.499 88 I HA 0.410 4.591 4.170 0.017 0.000 0.288 88 I C 0.587 176.781 176.117 0.128 0.000 1.048 88 I CA -0.559 60.794 61.300 0.088 0.000 1.062 88 I CB 1.905 39.944 38.000 0.065 0.000 1.238 88 I HN 0.755 nan 8.210 nan 0.000 0.426 89 A N 8.166 131.066 122.820 0.134 0.000 2.511 89 A HA 0.402 4.732 4.320 0.017 0.000 0.242 89 A C -2.124 175.551 177.584 0.152 0.000 1.069 89 A CA -0.691 51.445 52.037 0.166 0.000 0.763 89 A CB -0.550 18.530 19.000 0.133 0.000 1.001 89 A HN 0.486 nan 8.150 nan 0.000 0.498 90 P HA 0.400 nan 4.420 nan 0.000 0.281 90 P C -0.118 177.361 177.300 0.300 0.000 1.286 90 P CA 0.231 63.520 63.100 0.315 0.000 0.772 90 P CB 1.143 33.040 31.700 0.328 0.000 0.862 91 G N 2.326 111.357 108.800 0.385 0.000 2.542 91 G HA2 0.501 4.471 3.960 0.017 0.000 0.311 91 G HA3 0.501 4.471 3.960 0.017 0.000 0.311 91 G C -2.236 172.894 174.900 0.383 0.000 1.298 91 G CA -0.576 44.717 45.100 0.322 0.000 0.973 91 G HN 0.482 nan 8.290 nan 0.000 0.487 92 Y N 1.062 121.396 120.300 0.058 0.000 2.393 92 Y HA 0.717 5.277 4.550 0.016 0.000 0.341 92 Y C 0.135 175.775 175.900 -0.435 0.000 0.988 92 Y CA -0.731 57.273 58.100 -0.160 0.000 1.078 92 Y CB 2.276 40.630 38.460 -0.178 0.000 1.203 92 Y HN 0.762 nan 8.280 nan 0.000 0.453 93 G N 3.880 111.412 108.800 -2.114 0.000 2.620 93 G HA2 0.386 4.356 3.960 0.017 0.000 0.301 93 G HA3 0.386 4.356 3.960 0.017 0.000 0.301 93 G C -2.687 171.367 174.900 -1.411 0.000 1.347 93 G CA -0.743 43.341 45.100 -1.693 0.000 0.971 93 G HN 0.620 nan 8.290 nan 0.000 0.488 94 Y N 1.572 121.446 120.300 -0.710 0.000 2.356 94 Y HA 0.514 5.074 4.550 0.016 0.000 0.334 94 Y C -0.440 175.337 175.900 -0.206 0.000 0.958 94 Y CA -1.032 56.867 58.100 -0.333 0.000 1.196 94 Y CB 1.581 39.998 38.460 -0.070 0.000 1.137 94 Y HN 0.310 nan 8.280 nan 0.000 0.485 95 E N 4.650 124.497 120.200 -0.589 0.000 2.073 95 E HA 0.204 4.564 4.350 0.017 0.000 0.269 95 E C -0.409 175.772 176.600 -0.697 0.000 0.917 95 E CA -0.279 55.828 56.400 -0.488 0.000 0.757 95 E CB 1.038 30.513 29.700 -0.374 0.000 1.111 95 E HN 0.733 nan 8.360 nan 0.000 0.410 96 S N 0.985 116.359 115.700 -0.543 0.000 2.593 96 S HA 0.439 4.920 4.470 0.017 0.000 0.269 96 S C 0.627 175.089 174.600 -0.230 0.000 1.334 96 S CA -0.815 57.138 58.200 -0.413 0.000 1.015 96 S CB 1.039 64.184 63.200 -0.092 0.000 0.912 96 S HN 0.508 nan 8.310 nan 0.000 0.541 97 A N 1.856 124.605 122.820 -0.118 0.000 2.584 97 A HA 0.276 4.606 4.320 0.017 0.000 0.239 97 A C 0.971 178.531 177.584 -0.040 0.000 1.043 97 A CA 0.230 52.244 52.037 -0.038 0.000 0.756 97 A CB -0.958 18.047 19.000 0.009 0.000 0.963 97 A HN 1.085 nan 8.150 nan 0.000 0.511 98 N N -1.638 117.045 118.700 -0.029 0.000 2.984 98 N HA -0.167 4.583 4.740 0.017 0.000 0.227 98 N C 0.240 175.701 175.510 -0.081 0.000 0.903 98 N CA 1.371 54.397 53.050 -0.040 0.000 0.995 98 N CB -2.184 36.288 38.487 -0.026 0.000 1.065 98 N HN 1.509 nan 8.380 nan 0.000 0.585 99 A N 1.004 123.742 122.820 -0.137 0.000 2.546 99 A HA 0.369 4.699 4.320 0.017 0.000 0.243 99 A C 0.612 178.034 177.584 -0.270 0.000 1.063 99 A CA 0.307 52.209 52.037 -0.224 0.000 0.757 99 A CB 0.211 18.974 19.000 -0.394 0.000 0.991 99 A HN 0.200 nan 8.150 nan 0.000 0.503 100 R N 1.605 121.996 120.500 -0.182 0.000 2.255 100 R HA 0.409 4.759 4.340 0.017 0.000 0.326 100 R C -0.776 175.477 176.300 -0.078 0.000 0.986 100 R CA -0.420 55.586 56.100 -0.156 0.000 0.847 100 R CB 0.771 31.023 30.300 -0.080 0.000 1.111 100 R HN 0.879 nan 8.270 nan 0.000 0.452 101 H N 1.203 120.087 119.070 -0.310 0.000 2.539 101 H HA 0.201 4.767 4.556 0.018 0.000 0.247 101 H C -0.065 175.053 175.328 -0.350 0.000 1.363 101 H CA -0.804 55.001 56.048 -0.405 0.000 1.371 101 H CB 0.899 30.221 29.762 -0.734 0.000 1.438 101 H HN 0.599 nan 8.280 nan 0.000 0.523 102 D N 1.491 121.856 120.400 -0.058 0.000 2.144 102 D HA -0.125 4.525 4.640 0.017 0.000 0.199 102 D C 0.677 176.995 176.300 0.031 0.000 0.984 102 D CA 1.522 55.514 54.000 -0.013 0.000 0.834 102 D CB 0.444 41.241 40.800 -0.005 0.000 0.955 102 D HN 0.385 nan 8.370 nan 0.000 0.465 103 K N 0.163 120.567 120.400 0.007 0.000 2.865 103 K HA 0.119 4.449 4.320 0.017 0.000 0.259 103 K C -1.344 175.234 176.600 -0.037 0.000 1.236 103 K CA -0.128 56.182 56.287 0.038 0.000 1.024 103 K CB 0.552 33.068 32.500 0.027 0.000 1.344 103 K HN -0.232 nan 8.250 nan 0.000 0.558 104 T N 2.965 117.508 114.554 -0.019 0.000 2.853 104 T HA 0.079 4.439 4.350 0.017 0.000 0.298 104 T C -0.274 174.313 174.700 -0.189 0.000 0.978 104 T CA 0.257 62.251 62.100 -0.177 0.000 1.152 104 T CB 0.534 69.316 68.868 -0.145 0.000 0.914 104 T HN 0.631 nan 8.240 nan 0.000 0.539 105 E N 1.927 121.819 120.200 -0.513 0.000 2.446 105 E HA 0.552 4.912 4.350 0.017 0.000 0.276 105 E C -1.701 174.360 176.600 -0.899 0.000 0.969 105 E CA -1.104 55.015 56.400 -0.468 0.000 0.800 105 E CB 1.243 30.843 29.700 -0.166 0.000 1.341 105 E HN 0.392 nan 8.360 nan 0.000 0.460 106 F N 0.856 120.769 119.950 -0.062 0.000 2.564 106 F HA 0.336 4.872 4.527 0.016 0.000 0.368 106 F C -1.967 173.809 175.800 -0.039 0.000 1.127 106 F CA -2.112 55.855 58.000 -0.054 0.000 1.170 106 F CB 1.740 40.715 39.000 -0.042 0.000 1.397 106 F HN 0.337 nan 8.300 nan 0.000 0.493 107 P HA -0.104 nan 4.420 nan 0.000 0.219 107 P C 0.243 177.574 177.300 0.051 0.000 1.146 107 P CA 1.162 64.277 63.100 0.024 0.000 0.808 107 P CB 0.552 32.245 31.700 -0.011 0.000 0.779 108 V N -0.803 119.161 119.914 0.083 0.000 2.864 108 V HA 0.594 4.725 4.120 0.017 0.000 0.314 108 V C 0.088 176.241 176.094 0.098 0.000 1.073 108 V CA -1.620 60.725 62.300 0.074 0.000 0.956 108 V CB 1.678 33.539 31.823 0.062 0.000 1.023 108 V HN -0.022 nan 8.190 nan 0.000 0.435 109 A N 2.852 125.703 122.820 0.052 0.000 2.548 109 A HA 0.516 4.846 4.320 0.017 0.000 0.247 109 A C 0.389 177.996 177.584 0.039 0.000 1.067 109 A CA 0.471 52.519 52.037 0.020 0.000 0.757 109 A CB -0.201 18.795 19.000 -0.007 0.000 0.996 109 A HN 0.822 nan 8.150 nan 0.000 0.504 110 S N 0.885 116.594 115.700 0.014 0.000 2.627 110 S HA 0.661 5.141 4.470 0.017 0.000 0.283 110 S C -0.691 173.929 174.600 0.033 0.000 1.127 110 S CA -0.725 57.520 58.200 0.075 0.000 0.863 110 S CB 1.877 65.219 63.200 0.236 0.000 1.121 110 S HN 0.823 nan 8.310 nan 0.000 0.479 111 E N 0.903 121.180 120.200 0.129 0.000 2.275 111 E HA 0.593 4.954 4.350 0.017 0.000 0.270 111 E C -1.904 174.875 176.600 0.298 0.000 0.882 111 E CA -0.693 55.797 56.400 0.151 0.000 0.758 111 E CB 1.128 30.894 29.700 0.110 0.000 1.195 111 E HN 0.538 nan 8.360 nan 0.000 0.419 112 F N 2.599 122.664 119.950 0.191 0.000 2.608 112 F HA 0.535 5.071 4.527 0.015 0.000 0.309 112 F C -1.882 174.155 175.800 0.395 0.000 1.103 112 F CA -1.014 57.136 58.000 0.251 0.000 0.954 112 F CB 0.656 39.784 39.000 0.214 0.000 1.267 112 F HN 0.446 nan 8.300 nan 0.000 0.444 116 F N 2.157 121.870 119.950 -0.394 0.000 2.482 116 F HA 0.642 5.179 4.527 0.017 0.000 0.331 116 F C -0.286 175.398 175.800 -0.193 0.000 1.115 116 F CA -0.898 56.856 58.000 -0.411 0.000 0.955 116 F CB 1.268 39.673 39.000 -0.990 0.000 1.136 116 F HN 0.399 nan 8.300 nan 0.000 0.452 117 L N 3.986 125.291 121.223 0.137 0.000 2.264 117 L HA 0.818 5.168 4.340 0.017 0.000 0.287 117 L C 0.181 177.191 176.870 0.234 0.000 1.039 117 L CA 0.187 55.131 54.840 0.174 0.000 0.829 117 L CB 0.054 42.186 42.059 0.122 0.000 1.211 117 L HN 0.835 nan 8.230 nan 0.000 0.427 118 G N 5.085 114.086 108.800 0.335 0.000 2.760 118 G HA2 -0.138 3.832 3.960 0.017 0.000 0.246 118 G HA3 -0.138 3.832 3.960 0.017 0.000 0.246 118 G C -3.028 172.132 174.900 0.433 0.000 1.359 118 G CA -0.488 44.818 45.100 0.343 0.000 0.861 118 G HN 0.641 nan 8.290 nan 0.000 0.541 119 P HA 0.568 nan 4.420 nan 0.000 0.279 119 P C -0.071 177.253 177.300 0.040 0.000 1.276 119 P CA -0.551 62.663 63.100 0.191 0.000 0.801 119 P CB 0.711 32.442 31.700 0.052 0.000 1.127 120 L N 0.364 121.529 121.223 -0.095 0.000 2.295 120 L HA 0.351 4.701 4.340 0.017 0.000 0.285 120 L C 0.494 177.183 176.870 -0.301 0.000 1.035 120 L CA -0.372 54.251 54.840 -0.361 0.000 0.806 120 L CB 0.993 42.618 42.059 -0.723 0.000 1.214 120 L HN 0.231 nan 8.230 nan 0.000 0.426 121 T N 3.014 117.409 114.554 -0.266 0.000 2.762 121 T HA 0.390 4.751 4.350 0.017 0.000 0.303 121 T C -0.225 174.354 174.700 -0.202 0.000 0.977 121 T CA -0.223 61.791 62.100 -0.144 0.000 0.961 121 T CB -0.176 68.652 68.868 -0.066 0.000 0.944 121 T HN 0.090 nan 8.240 nan 0.000 0.481 122 F N 3.305 123.234 119.950 -0.036 0.000 2.427 122 F HA 0.442 4.979 4.527 0.016 0.000 0.352 122 F C 0.774 176.619 175.800 0.076 0.000 1.100 122 F CA -0.603 57.427 58.000 0.050 0.000 1.191 122 F CB 0.736 39.767 39.000 0.051 0.000 1.128 122 F HN 0.306 nan 8.300 nan 0.000 0.533 123 V N 0.488 120.535 119.914 0.222 0.000 2.864 123 V HA 0.606 4.736 4.120 0.017 0.000 0.314 123 V C -0.479 175.701 176.094 0.143 0.000 1.073 123 V CA -1.451 60.931 62.300 0.137 0.000 0.956 123 V CB 1.759 33.620 31.823 0.065 0.000 1.023 123 V HN 0.652 nan 8.190 nan 0.000 0.435 124 K N 2.474 122.935 120.400 0.102 0.000 2.107 124 K HA 0.402 4.732 4.320 0.017 0.000 0.251 124 K C -1.829 174.809 176.600 0.064 0.000 1.012 124 K CA -1.369 54.968 56.287 0.083 0.000 0.920 124 K CB 0.826 33.364 32.500 0.063 0.000 1.033 124 K HN 0.458 nan 8.250 nan 0.000 0.478 125 P HA -0.222 nan 4.420 nan 0.000 0.217 125 P C 0.329 177.647 177.300 0.030 0.000 1.151 125 P CA 1.490 64.614 63.100 0.040 0.000 0.849 125 P CB 0.029 31.749 31.700 0.034 0.000 0.787 126 D N -2.058 118.360 120.400 0.029 0.000 2.363 126 D HA 0.053 4.703 4.640 0.017 0.000 0.226 126 D C 1.432 177.745 176.300 0.021 0.000 1.020 126 D CA 0.769 54.782 54.000 0.022 0.000 0.892 126 D CB -0.995 39.817 40.800 0.020 0.000 0.900 126 D HN 0.272 nan 8.370 nan 0.000 0.531 127 G N 0.114 108.930 108.800 0.027 0.000 2.199 127 G HA2 -0.298 3.672 3.960 0.017 0.000 0.254 127 G HA3 -0.298 3.672 3.960 0.017 0.000 0.254 127 G C 0.408 175.324 174.900 0.027 0.000 0.982 127 G CA 0.414 45.528 45.100 0.022 0.000 0.632 127 G HN 0.893 nan 8.290 nan 0.000 0.529 128 S N 1.573 117.292 115.700 0.032 0.000 2.564 128 S HA 0.584 5.064 4.470 0.017 0.000 0.278 128 S C -1.791 172.838 174.600 0.048 0.000 1.333 128 S CA -0.566 57.654 58.200 0.034 0.000 1.048 128 S CB 1.734 64.954 63.200 0.032 0.000 0.900 128 S HN 0.368 nan 8.310 nan 0.000 0.505 129 P HA 0.247 nan 4.420 nan 0.000 0.276 129 P C 0.251 177.599 177.300 0.080 0.000 1.235 129 P CA -0.343 62.794 63.100 0.062 0.000 0.772 129 P CB 0.589 32.316 31.700 0.044 0.000 0.871 130 I N 1.708 122.353 120.570 0.124 0.000 2.556 130 I HA 0.153 4.333 4.170 0.017 0.000 0.251 130 I C 1.050 177.253 176.117 0.142 0.000 1.105 130 I CA 0.825 62.208 61.300 0.139 0.000 1.436 130 I CB -0.009 38.109 38.000 0.197 0.000 1.139 130 I HN 0.359 nan 8.210 nan 0.000 0.438 131 A N 0.191 123.118 122.820 0.178 0.000 2.540 131 A HA 0.645 4.975 4.320 0.017 0.000 0.297 131 A C -1.287 176.363 177.584 0.110 0.000 1.056 131 A CA -0.352 51.775 52.037 0.149 0.000 0.700 131 A CB 1.382 20.520 19.000 0.230 0.000 1.280 131 A HN -0.144 nan 8.150 nan 0.000 0.398 132 V N 3.897 123.833 119.914 0.037 0.000 2.328 132 V HA 0.406 4.536 4.120 0.017 0.000 0.278 132 V C -0.580 175.478 176.094 -0.061 0.000 1.021 132 V CA -0.340 61.956 62.300 -0.006 0.000 0.838 132 V CB 1.004 32.821 31.823 -0.010 0.000 0.999 132 V HN 0.675 nan 8.190 nan 0.000 0.447 133 I N 4.798 125.313 120.570 -0.092 0.000 2.382 133 I HA 0.657 4.837 4.170 0.017 0.000 0.285 133 I C 0.677 176.641 176.117 -0.256 0.000 1.007 133 I CA 0.289 61.471 61.300 -0.196 0.000 1.142 133 I CB 1.210 39.063 38.000 -0.245 0.000 1.289 133 I HN 0.697 nan 8.210 nan 0.000 0.453 134 G N 6.008 114.587 108.800 -0.368 0.000 3.247 134 G HA2 0.287 4.257 3.960 0.017 0.000 0.226 134 G HA3 0.287 4.257 3.960 0.017 0.000 0.226 134 G C 0.699 175.091 174.900 -0.847 0.000 1.220 134 G CA -0.355 44.465 45.100 -0.468 0.000 0.875 134 G HN 0.605 nan 8.290 nan 0.000 0.606 135 W N 0.162 121.073 121.300 -0.647 0.000 2.338 135 W HA -0.078 4.591 4.660 0.016 0.000 0.304 135 W C 1.339 177.671 176.519 -0.311 0.000 1.212 135 W CA 1.719 58.755 57.345 -0.514 0.000 1.264 135 W CB -0.579 28.825 29.460 -0.093 0.000 1.142 135 W HN 0.657 nan 8.180 nan 0.000 0.512 136 E N 0.935 120.286 120.200 -1.416 0.000 2.072 136 E HA -0.198 4.162 4.350 0.017 0.000 0.191 136 E C 1.857 178.101 176.600 -0.592 0.000 0.985 136 E CA 1.705 57.323 56.400 -1.303 0.000 0.801 136 E CB -0.205 28.624 29.700 -1.452 0.000 0.750 136 E HN 0.129 nan 8.360 nan 0.000 0.452 137 D N 0.425 120.516 120.400 -0.515 0.000 2.117 137 D HA -0.169 4.482 4.640 0.017 0.000 0.197 137 D C 1.888 178.051 176.300 -0.229 0.000 0.987 137 D CA 1.251 55.057 54.000 -0.323 0.000 0.829 137 D CB -0.175 40.442 40.800 -0.306 0.000 0.961 137 D HN 0.257 nan 8.370 nan 0.000 0.460 138 A N 1.172 123.791 122.820 -0.335 0.000 1.883 138 A HA -0.252 4.079 4.320 0.017 0.000 0.217 138 A C 2.187 179.871 177.584 0.167 0.000 1.186 138 A CA 1.774 53.773 52.037 -0.062 0.000 0.624 138 A CB -0.778 18.016 19.000 -0.343 0.000 0.822 138 A HN 0.217 nan 8.150 nan 0.000 0.444 139 Q N -0.786 119.034 119.800 0.034 0.000 2.084 139 Q HA -0.110 4.240 4.340 0.017 0.000 0.202 139 Q C 2.054 178.130 176.000 0.127 0.000 0.978 139 Q CA 1.556 57.433 55.803 0.123 0.000 0.844 139 Q CB -0.450 28.357 28.738 0.114 0.000 0.898 139 Q HN 0.602 nan 8.270 nan 0.000 0.426 140 G N 0.134 108.948 108.800 0.023 0.000 2.402 140 G HA2 -0.192 3.778 3.960 0.017 0.000 0.216 140 G HA3 -0.192 3.778 3.960 0.017 0.000 0.216 140 G C 1.440 176.385 174.900 0.075 0.000 1.162 140 G CA 0.725 45.833 45.100 0.013 0.000 0.777 140 G HN 0.472 nan 8.290 nan 0.000 0.539 141 A N -0.043 122.858 122.820 0.135 0.000 1.972 141 A HA -0.040 4.290 4.320 0.017 0.000 0.219 141 A C 2.150 179.953 177.584 0.366 0.000 1.169 141 A CA 1.394 53.560 52.037 0.215 0.000 0.635 141 A CB -0.646 18.487 19.000 0.222 0.000 0.810 141 A HN 0.637 nan 8.150 nan 0.000 0.446 142 W N -0.201 121.208 121.300 0.181 0.000 2.443 142 W HA 0.061 4.730 4.660 0.016 0.000 0.296 142 W C 1.794 178.291 176.519 -0.038 0.000 1.202 142 W CA 1.487 58.834 57.345 0.003 0.000 1.312 142 W CB 0.195 29.539 29.460 -0.194 0.000 1.120 142 W HN 0.382 nan 8.180 nan 0.000 0.536 143 A N -0.597 122.211 122.820 -0.019 0.000 2.312 143 A HA 0.504 4.835 4.320 0.017 0.000 0.215 143 A C 0.567 178.097 177.584 -0.090 0.000 1.256 143 A CA 0.540 52.492 52.037 -0.141 0.000 0.966 143 A CB -0.525 18.506 19.000 0.052 0.000 1.053 143 A HN 0.072 nan 8.150 nan 0.000 0.510 144 A N 0.000 122.796 122.820 -0.041 0.000 2.254 144 A HA 0.000 4.330 4.320 0.017 0.000 0.244 144 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 144 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486