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 5cha_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 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 17 V N 5.741 125.663 119.914 0.013 0.000 2.432 17 V HA 0.367 4.487 4.120 0.001 0.000 0.275 17 V C 0.994 177.093 176.094 0.009 0.000 1.043 17 V CA -0.143 62.169 62.300 0.021 0.000 0.925 17 V CB 1.089 32.934 31.823 0.036 0.000 0.985 17 V HN 1.012 nan 8.190 nan 0.000 0.466 18 N N 2.370 121.075 118.700 0.009 0.000 2.829 18 N HA -0.141 4.599 4.740 0.001 0.000 0.250 18 N C 0.523 176.033 175.510 0.001 0.000 1.090 18 N CA 0.755 53.809 53.050 0.006 0.000 0.781 18 N CB -0.404 38.087 38.487 0.007 0.000 1.124 18 N HN 0.919 nan 8.380 nan 0.000 0.559 19 G N -0.040 108.757 108.800 -0.005 0.000 2.606 19 G HA2 0.610 4.570 3.960 0.001 0.000 0.262 19 G HA3 0.610 4.570 3.960 0.001 0.000 0.262 19 G C -0.215 174.685 174.900 0.000 0.000 1.394 19 G CA -0.088 45.005 45.100 -0.012 0.000 1.044 19 G HN 0.339 nan 8.290 nan 0.000 0.553 20 E N -1.457 118.746 120.200 0.005 0.000 2.433 20 E HA 0.424 4.774 4.350 0.001 0.000 0.278 20 E C -1.023 175.598 176.600 0.035 0.000 0.976 20 E CA -0.929 55.485 56.400 0.023 0.000 0.793 20 E CB 1.487 31.207 29.700 0.032 0.000 1.311 20 E HN 0.473 nan 8.360 nan 0.000 0.460 21 E N 0.454 120.688 120.200 0.057 0.000 2.384 21 E HA 0.359 4.709 4.350 0.001 0.000 0.266 21 E C -0.627 176.065 176.600 0.153 0.000 1.012 21 E CA -0.206 56.258 56.400 0.107 0.000 0.901 21 E CB 0.548 30.334 29.700 0.143 0.000 0.967 21 E HN 0.577 nan 8.360 nan 0.000 0.435 22 A N 3.442 126.392 122.820 0.218 0.000 2.287 22 A HA 0.302 4.622 4.320 0.001 0.000 0.273 22 A C -0.407 177.220 177.584 0.072 0.000 1.091 22 A CA -0.679 51.482 52.037 0.206 0.000 0.817 22 A CB 0.817 20.008 19.000 0.318 0.000 1.069 22 A HN 0.492 nan 8.150 nan 0.000 0.492 23 V N 2.754 122.605 119.914 -0.104 0.000 2.508 23 V HA 0.212 4.333 4.120 0.001 0.000 0.281 23 V C -1.988 173.835 176.094 -0.452 0.000 1.041 23 V CA -1.029 61.112 62.300 -0.265 0.000 1.016 23 V CB 0.440 32.119 31.823 -0.240 0.000 0.984 23 V HN 0.770 nan 8.190 nan 0.000 0.478 24 P HA 0.216 nan 4.420 nan 0.000 0.268 24 P C 1.022 178.079 177.300 -0.404 0.000 1.205 24 P CA 1.103 63.686 63.100 -0.862 0.000 0.771 24 P CB 0.721 31.720 31.700 -1.168 0.000 0.858 25 G N 2.117 110.760 108.800 -0.261 0.000 2.234 25 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 25 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 25 G C 1.210 175.921 174.900 -0.314 0.000 0.987 25 G CA 0.633 45.599 45.100 -0.224 0.000 0.625 25 G HN 0.677 nan 8.290 nan 0.000 0.532 26 S N -1.490 113.957 115.700 -0.422 0.000 2.515 26 S HA 0.145 4.616 4.470 0.001 0.000 0.231 26 S C 0.714 174.709 174.600 -1.008 0.000 0.987 26 S CA 0.967 58.765 58.200 -0.669 0.000 0.936 26 S CB -0.275 62.500 63.200 -0.707 0.000 0.766 26 S HN 0.721 nan 8.310 nan 0.000 0.528 27 W N 1.889 122.868 121.300 -0.535 0.000 2.104 27 W HA 0.431 5.091 4.660 -0.000 0.000 0.291 27 W C -2.260 173.684 176.519 -0.958 0.000 0.936 27 W CA -1.882 54.885 57.345 -0.964 0.000 1.856 27 W CB 1.412 30.485 29.460 -0.644 0.000 2.036 27 W HN 0.087 nan 8.180 nan 0.000 0.393 28 P HA -0.138 nan 4.420 nan 0.000 0.233 28 P C 0.730 177.925 177.300 -0.175 0.000 1.167 28 P CA 1.223 64.110 63.100 -0.355 0.000 0.770 28 P CB 0.042 31.590 31.700 -0.253 0.000 0.837 29 W N -0.182 121.126 121.300 0.013 0.000 3.003 29 W HA 0.308 4.968 4.660 0.000 0.000 0.257 29 W C 0.815 177.365 176.519 0.052 0.000 1.308 29 W CA -0.490 56.854 57.345 -0.002 0.000 1.529 29 W CB -1.409 28.062 29.460 0.017 0.000 1.115 29 W HN -0.127 nan 8.180 nan 0.000 0.659 30 Q N 3.077 122.867 119.800 -0.015 0.000 2.289 30 Q HA 0.270 4.610 4.340 0.001 0.000 0.273 30 Q C -0.188 175.925 176.000 0.187 0.000 1.029 30 Q CA -0.053 55.799 55.803 0.083 0.000 0.896 30 Q CB 0.916 29.602 28.738 -0.088 0.000 1.182 30 Q HN 0.236 nan 8.270 nan 0.000 0.385 31 V N 0.980 121.030 119.914 0.227 0.000 3.046 31 V HA 0.851 4.971 4.120 0.001 0.000 0.316 31 V C -0.592 175.674 176.094 0.287 0.000 1.104 31 V CA -0.701 61.735 62.300 0.227 0.000 1.006 31 V CB 1.965 33.869 31.823 0.136 0.000 1.058 31 V HN 0.737 nan 8.190 nan 0.000 0.440 32 S N 2.270 118.071 115.700 0.169 0.000 2.473 32 S HA 0.741 5.211 4.470 0.001 0.000 0.307 32 S C -0.828 173.690 174.600 -0.137 0.000 1.094 32 S CA -0.714 57.528 58.200 0.070 0.000 1.070 32 S CB 0.813 63.913 63.200 -0.166 0.000 1.019 32 S HN 0.779 nan 8.310 nan 0.000 0.480 33 L N 4.467 125.461 121.223 -0.381 0.000 2.275 33 L HA 0.528 4.868 4.340 0.001 0.000 0.288 33 L C 0.135 176.665 176.870 -0.566 0.000 1.046 33 L CA -0.434 54.095 54.840 -0.518 0.000 0.805 33 L CB 1.401 42.944 42.059 -0.860 0.000 1.193 33 L HN 0.634 nan 8.230 nan 0.000 0.426 34 Q N 1.966 121.679 119.800 -0.147 0.000 2.337 34 Q HA 0.261 4.601 4.340 0.001 0.000 0.266 34 Q C -0.976 175.171 176.000 0.245 0.000 1.023 34 Q CA -0.974 54.852 55.803 0.038 0.000 0.829 34 Q CB 2.733 31.474 28.738 0.005 0.000 1.306 34 Q HN 0.635 nan 8.270 nan 0.000 0.449 35 D N 1.055 121.595 120.400 0.234 0.000 2.440 35 D HA 0.039 4.679 4.640 0.001 0.000 0.269 35 D C 0.685 177.006 176.300 0.035 0.000 1.249 35 D CA -0.369 53.657 54.000 0.044 0.000 1.055 35 D CB 0.772 41.478 40.800 -0.156 0.000 1.104 35 D HN 0.104 nan 8.370 nan 0.000 0.561 36 K N -0.913 119.480 120.400 -0.012 0.000 2.062 36 K HA -0.103 4.217 4.320 0.001 0.000 0.205 36 K C 2.121 178.732 176.600 0.018 0.000 1.051 36 K CA 1.570 57.859 56.287 0.004 0.000 0.941 36 K CB -1.098 31.394 32.500 -0.014 0.000 0.719 36 K HN 0.749 nan 8.250 nan 0.000 0.440 37 T N -1.278 113.286 114.554 0.016 0.000 2.680 37 T HA -0.190 4.160 4.350 0.001 0.000 0.268 37 T C 1.172 175.909 174.700 0.061 0.000 1.033 37 T CA 2.409 64.529 62.100 0.034 0.000 1.152 37 T CB -0.284 68.609 68.868 0.040 0.000 0.859 37 T HN 0.416 nan 8.240 nan 0.000 0.452 38 G N 0.188 109.041 108.800 0.087 0.000 2.247 38 G HA2 0.109 4.070 3.960 0.001 0.000 0.111 38 G HA3 0.109 4.070 3.960 0.001 0.000 0.111 38 G C -0.431 174.614 174.900 0.242 0.000 1.045 38 G CA -0.149 45.025 45.100 0.124 0.000 0.715 38 G HN 0.723 nan 8.290 nan 0.000 0.485 39 F N 0.216 120.200 119.950 0.057 0.000 2.613 39 F HA 0.711 5.239 4.527 0.000 0.000 0.314 39 F C 0.373 176.256 175.800 0.138 0.000 1.075 39 F CA -1.774 56.264 58.000 0.064 0.000 0.945 39 F CB 1.310 40.330 39.000 0.033 0.000 1.310 39 F HN 0.257 nan 8.300 nan 0.000 0.467 40 H N 3.495 121.321 119.070 -2.074 0.000 3.192 40 H HA 0.054 4.611 4.556 0.000 0.000 0.295 40 H C 0.177 175.175 175.328 -0.551 0.000 0.943 40 H CA 1.514 56.714 56.048 -1.414 0.000 1.416 40 H CB 0.076 28.866 29.762 -1.619 0.000 1.434 40 H HN 0.486 nan 8.280 nan 0.000 0.565 41 F N 1.057 120.492 119.950 -0.859 0.000 2.831 41 F HA 0.431 4.958 4.527 0.001 0.000 0.334 41 F C -0.242 175.239 175.800 -0.531 0.000 1.071 41 F CA -0.623 57.077 58.000 -0.500 0.000 1.172 41 F CB 0.053 38.898 39.000 -0.259 0.000 1.054 41 F HN 0.461 nan 8.300 nan 0.000 0.572 42 c N 0.274 118.012 118.600 -1.438 0.000 3.275 42 c HA 0.717 5.288 4.570 0.001 0.000 0.340 42 c C 0.498 174.267 174.090 -0.535 0.000 1.366 42 c CA -0.505 55.366 56.329 -0.764 0.000 1.227 42 c CB 1.163 43.252 42.510 -0.700 0.000 1.512 42 c HN 0.697 nan 8.230 nan 0.000 0.461 43 G N -0.124 108.618 108.800 -0.097 0.000 2.705 43 G HA2 0.853 4.813 3.960 0.001 0.000 0.299 43 G HA3 0.853 4.813 3.960 0.001 0.000 0.299 43 G C -0.277 174.605 174.900 -0.030 0.000 1.315 43 G CA 0.181 45.333 45.100 0.085 0.000 1.045 43 G HN 1.498 nan 8.290 nan 0.000 0.517 44 G N -1.887 106.944 108.800 0.050 0.000 2.550 44 G HA2 0.556 4.517 3.960 0.001 0.000 0.293 44 G HA3 0.556 4.517 3.960 0.001 0.000 0.293 44 G C -1.404 173.565 174.900 0.114 0.000 1.402 44 G CA -0.250 44.874 45.100 0.039 0.000 0.784 44 G HN 0.953 nan 8.290 nan 0.000 0.482 45 S N -0.792 114.982 115.700 0.122 0.000 2.541 45 S HA 0.580 5.051 4.470 0.001 0.000 0.280 45 S C -0.600 174.111 174.600 0.184 0.000 1.112 45 S CA -0.533 57.784 58.200 0.196 0.000 0.925 45 S CB 1.695 64.991 63.200 0.160 0.000 1.067 45 S HN 0.575 nan 8.310 nan 0.000 0.479 46 L N 3.190 124.558 121.223 0.241 0.000 2.331 46 L HA 0.403 4.743 4.340 0.001 0.000 0.278 46 L C 1.147 178.138 176.870 0.202 0.000 1.106 46 L CA -0.123 54.862 54.840 0.241 0.000 0.824 46 L CB 0.511 42.723 42.059 0.254 0.000 1.142 46 L HN 0.803 nan 8.230 nan 0.000 0.443 47 I N -0.670 120.023 120.570 0.205 0.000 4.035 47 I HA 0.323 4.493 4.170 0.001 0.000 0.321 47 I C 0.394 176.629 176.117 0.197 0.000 1.289 47 I CA -0.080 61.298 61.300 0.129 0.000 1.236 47 I CB 0.290 38.317 38.000 0.045 0.000 1.076 47 I HN 0.584 nan 8.210 nan 0.000 0.418 48 N N 0.387 119.276 118.700 0.316 0.000 2.934 48 N HA 0.216 4.956 4.740 0.001 0.000 0.253 48 N C -0.458 175.268 175.510 0.360 0.000 1.466 48 N CA -0.686 52.549 53.050 0.307 0.000 0.858 48 N CB 1.651 40.305 38.487 0.278 0.000 1.459 48 N HN -0.013 nan 8.380 nan 0.000 0.532 49 E N 0.020 120.172 120.200 -0.081 0.000 2.511 49 E HA 0.029 4.379 4.350 0.001 0.000 0.196 49 E C 0.082 176.686 176.600 0.007 0.000 1.066 49 E CA 0.571 56.797 56.400 -0.289 0.000 0.871 49 E CB 0.089 29.413 29.700 -0.626 0.000 0.863 49 E HN 0.315 nan 8.360 nan 0.000 0.520 50 N N -1.090 117.673 118.700 0.107 0.000 2.166 50 N HA 0.046 4.787 4.740 0.001 0.000 0.213 50 N C -0.905 174.567 175.510 -0.062 0.000 1.222 50 N CA 0.153 53.216 53.050 0.021 0.000 0.900 50 N CB 0.838 39.355 38.487 0.050 0.000 1.055 50 N HN 0.002 nan 8.380 nan 0.000 0.515 51 W N 0.421 121.755 121.300 0.056 0.000 3.127 51 W HA 0.540 5.200 4.660 0.001 0.000 0.330 51 W C -0.768 175.795 176.519 0.073 0.000 1.187 51 W CA -0.519 56.855 57.345 0.047 0.000 1.198 51 W CB 1.168 30.630 29.460 0.002 0.000 1.408 51 W HN -0.448 nan 8.180 nan 0.000 0.529 52 V N 2.987 123.087 119.914 0.309 0.000 2.656 52 V HA 0.535 4.656 4.120 0.001 0.000 0.307 52 V C -0.881 175.320 176.094 0.179 0.000 1.051 52 V CA -1.164 61.258 62.300 0.205 0.000 0.893 52 V CB 1.818 33.723 31.823 0.136 0.000 0.999 52 V HN 0.353 nan 8.190 nan 0.000 0.426 53 V N 4.534 124.522 119.914 0.124 0.000 2.472 53 V HA 0.827 4.947 4.120 0.001 0.000 0.290 53 V C 0.081 176.201 176.094 0.042 0.000 1.037 53 V CA 0.548 62.895 62.300 0.078 0.000 0.908 53 V CB 1.907 33.753 31.823 0.039 0.000 0.985 53 V HN 1.099 nan 8.190 nan 0.000 0.454 54 T N 4.265 118.829 114.554 0.017 0.000 2.681 54 T HA 0.743 5.093 4.350 0.001 0.000 0.296 54 T C -0.641 174.018 174.700 -0.067 0.000 1.157 54 T CA 0.093 62.172 62.100 -0.035 0.000 1.025 54 T CB 1.587 70.417 68.868 -0.064 0.000 1.441 54 T HN 1.207 nan 8.240 nan 0.000 0.504 55 A N 0.588 123.328 122.820 -0.132 0.000 2.340 55 A HA 0.715 5.036 4.320 0.001 0.000 0.268 55 A C 1.514 178.938 177.584 -0.268 0.000 1.100 55 A CA 0.288 52.221 52.037 -0.174 0.000 0.803 55 A CB 0.166 19.056 19.000 -0.184 0.000 1.043 55 A HN 1.192 nan 8.150 nan 0.000 0.488 56 A N 1.145 123.769 122.820 -0.326 0.000 1.902 56 A HA -0.161 4.159 4.320 0.001 0.000 0.217 56 A C 1.835 179.127 177.584 -0.487 0.000 1.181 56 A CA 1.795 53.516 52.037 -0.526 0.000 0.623 56 A CB -1.119 17.235 19.000 -1.078 0.000 0.818 56 A HN 1.128 nan 8.150 nan 0.000 0.443 57 H N -1.252 117.606 119.070 -0.354 0.000 2.518 57 H HA -0.127 4.429 4.556 0.000 0.000 0.292 57 H C 1.714 177.051 175.328 0.016 0.000 1.068 57 H CA 1.436 57.457 56.048 -0.045 0.000 1.275 57 H CB -0.899 28.930 29.762 0.110 0.000 1.375 57 H HN 0.419 nan 8.280 nan 0.000 0.563 58 c N 1.136 119.481 118.600 -0.425 0.000 2.422 58 c HA 0.089 4.659 4.570 0.001 0.000 0.286 58 c C 2.048 176.185 174.090 0.078 0.000 1.412 58 c CA 0.906 57.162 56.329 -0.121 0.000 1.786 58 c CB -1.358 41.085 42.510 -0.112 0.000 1.835 58 c HN 0.926 nan 8.230 nan 0.000 0.533 59 G N 0.857 109.661 108.800 0.007 0.000 2.273 59 G HA2 -0.225 3.735 3.960 0.001 0.000 0.280 59 G HA3 -0.225 3.735 3.960 0.001 0.000 0.280 59 G C 0.044 174.949 174.900 0.010 0.000 1.047 59 G CA 0.343 45.445 45.100 0.003 0.000 0.869 59 G HN 0.471 nan 8.290 nan 0.000 0.502 60 V N 0.819 120.780 119.914 0.079 0.000 2.673 60 V HA 0.515 4.636 4.120 0.001 0.000 0.303 60 V C 1.176 177.290 176.094 0.033 0.000 1.046 60 V CA 0.762 63.132 62.300 0.117 0.000 1.126 60 V CB 0.865 32.767 31.823 0.131 0.000 0.934 60 V HN 0.974 nan 8.190 nan 0.000 0.487 61 T N 0.126 114.694 114.554 0.022 0.000 2.888 61 T HA 0.270 4.621 4.350 0.001 0.000 0.288 61 T C 0.770 175.469 174.700 -0.003 0.000 1.063 61 T CA -0.116 61.977 62.100 -0.012 0.000 1.010 61 T CB 1.648 70.492 68.868 -0.040 0.000 1.214 61 T HN 0.446 nan 8.240 nan 0.000 0.533 62 T N 1.033 115.574 114.554 -0.021 0.000 3.098 62 T HA 0.047 4.398 4.350 0.001 0.000 0.266 62 T C 1.565 176.258 174.700 -0.012 0.000 1.145 62 T CA 1.175 63.263 62.100 -0.020 0.000 1.092 62 T CB -0.505 68.342 68.868 -0.035 0.000 0.908 62 T HN 0.647 nan 8.240 nan 0.000 0.526 63 S N 0.658 116.350 115.700 -0.013 0.000 2.517 63 S HA 0.108 4.578 4.470 0.001 0.000 0.214 63 S C 0.484 175.090 174.600 0.009 0.000 0.991 63 S CA -0.261 57.934 58.200 -0.009 0.000 0.906 63 S CB 0.233 63.420 63.200 -0.022 0.000 0.789 63 S HN 0.464 nan 8.310 nan 0.000 0.513 64 D N 1.477 121.895 120.400 0.030 0.000 2.361 64 D HA 0.278 4.918 4.640 0.001 0.000 0.239 64 D C -0.310 176.032 176.300 0.069 0.000 1.200 64 D CA 0.150 54.208 54.000 0.096 0.000 0.915 64 D CB 1.174 42.106 40.800 0.221 0.000 1.170 64 D HN -0.014 nan 8.370 nan 0.000 0.444 65 V N 1.004 120.962 119.914 0.073 0.000 2.769 65 V HA 0.315 4.435 4.120 0.001 0.000 0.312 65 V C -0.706 175.395 176.094 0.012 0.000 1.061 65 V CA -0.626 61.695 62.300 0.035 0.000 0.931 65 V CB 2.201 34.043 31.823 0.031 0.000 1.010 65 V HN 0.240 nan 8.190 nan 0.000 0.433 66 V N 6.393 126.313 119.914 0.010 0.000 2.439 66 V HA 0.466 4.586 4.120 0.001 0.000 0.282 66 V C -0.274 175.829 176.094 0.015 0.000 1.039 66 V CA -0.380 61.922 62.300 0.004 0.000 0.913 66 V CB 1.727 33.565 31.823 0.024 0.000 0.983 66 V HN 0.639 nan 8.190 nan 0.000 0.460 67 V N 4.573 124.493 119.914 0.009 0.000 2.357 67 V HA 0.786 4.907 4.120 0.001 0.000 0.284 67 V C 0.322 176.455 176.094 0.066 0.000 1.018 67 V CA -0.431 61.883 62.300 0.024 0.000 0.841 67 V CB 1.331 33.146 31.823 -0.013 0.000 0.991 67 V HN 0.974 nan 8.190 nan 0.000 0.437 68 A N 3.256 126.125 122.820 0.081 0.000 2.355 68 A HA 0.830 5.151 4.320 0.001 0.000 0.324 68 A C 0.999 178.643 177.584 0.099 0.000 1.117 68 A CA 0.039 52.140 52.037 0.106 0.000 0.785 68 A CB 1.365 20.433 19.000 0.113 0.000 1.254 68 A HN 1.994 nan 8.150 nan 0.000 0.453 69 G N 0.734 109.598 108.800 0.106 0.000 2.157 69 G HA2 -0.168 3.792 3.960 0.001 0.000 0.248 69 G HA3 -0.168 3.792 3.960 0.001 0.000 0.248 69 G C -0.189 174.793 174.900 0.137 0.000 0.979 69 G CA 0.453 45.609 45.100 0.094 0.000 0.650 69 G HN 1.134 nan 8.290 nan 0.000 0.529 70 E N -0.262 120.051 120.200 0.189 0.000 2.289 70 E HA 0.668 5.018 4.350 0.001 0.000 0.278 70 E C 0.527 177.400 176.600 0.456 0.000 1.032 70 E CA -0.991 55.550 56.400 0.235 0.000 0.854 70 E CB 1.043 30.811 29.700 0.113 0.000 1.046 70 E HN 0.223 nan 8.360 nan 0.000 0.409 71 F N 1.314 121.400 119.950 0.227 0.000 2.536 71 F HA 0.263 4.790 4.527 0.000 0.000 0.278 71 F C -0.006 176.008 175.800 0.356 0.000 0.945 71 F CA 0.138 58.311 58.000 0.287 0.000 1.244 71 F CB 0.546 39.630 39.000 0.140 0.000 1.118 71 F HN 0.460 nan 8.300 nan 0.000 0.725 72 D N 0.627 121.056 120.400 0.048 0.000 2.163 72 D HA 0.206 4.846 4.640 0.001 0.000 0.248 72 D C 0.013 176.255 176.300 -0.097 0.000 1.035 72 D CA -0.064 53.864 54.000 -0.120 0.000 0.872 72 D CB 1.863 42.623 40.800 -0.066 0.000 1.183 72 D HN 0.365 nan 8.370 nan 0.000 0.445 73 Q N 1.451 121.155 119.800 -0.161 0.000 2.319 73 Q HA 0.203 4.543 4.340 0.001 0.000 0.202 73 Q C 1.103 176.992 176.000 -0.185 0.000 0.896 73 Q CA -0.081 55.601 55.803 -0.201 0.000 0.942 73 Q CB 1.075 29.647 28.738 -0.276 0.000 1.083 73 Q HN 0.498 nan 8.270 nan 0.000 0.510 74 G N 0.112 108.832 108.800 -0.132 0.000 3.324 74 G HA2 0.074 4.034 3.960 0.001 0.000 0.251 74 G HA3 0.074 4.034 3.960 0.001 0.000 0.251 74 G C 0.105 174.963 174.900 -0.071 0.000 1.072 74 G CA -0.225 44.806 45.100 -0.115 0.000 0.787 74 G HN 0.027 nan 8.290 nan 0.000 0.537 75 S N 0.815 116.486 115.700 -0.048 0.000 2.533 75 S HA 0.145 4.615 4.470 0.001 0.000 0.282 75 S C 1.562 176.147 174.600 -0.024 0.000 1.304 75 S CA -0.276 57.911 58.200 -0.021 0.000 1.063 75 S CB 1.560 64.763 63.200 0.004 0.000 0.881 75 S HN 0.256 nan 8.310 nan 0.000 0.493 76 S N 2.090 117.780 115.700 -0.018 0.000 2.419 76 S HA -0.021 4.449 4.470 0.001 0.000 0.235 76 S C 0.829 175.423 174.600 -0.010 0.000 1.019 76 S CA 0.871 59.061 58.200 -0.017 0.000 0.982 76 S CB -0.035 63.158 63.200 -0.012 0.000 0.789 76 S HN 0.765 nan 8.310 nan 0.000 0.490 77 S N -0.596 115.102 115.700 -0.003 0.000 2.669 77 S HA 0.346 4.816 4.470 0.001 0.000 0.304 77 S C -1.689 172.919 174.600 0.013 0.000 1.021 77 S CA -0.819 57.384 58.200 0.004 0.000 0.854 77 S CB 1.189 64.392 63.200 0.005 0.000 1.048 77 S HN 0.327 nan 8.310 nan 0.000 0.452 78 E N 1.620 121.832 120.200 0.019 0.000 2.433 78 E HA 0.449 4.800 4.350 0.001 0.000 0.273 78 E C -1.394 175.227 176.600 0.034 0.000 0.950 78 E CA -0.870 55.549 56.400 0.033 0.000 0.796 78 E CB 1.645 31.373 29.700 0.047 0.000 1.330 78 E HN 0.493 nan 8.360 nan 0.000 0.455 79 K N 3.318 123.742 120.400 0.040 0.000 2.231 79 K HA 0.220 4.540 4.320 0.001 0.000 0.275 79 K C -0.231 176.397 176.600 0.047 0.000 1.105 79 K CA -0.268 56.041 56.287 0.038 0.000 0.931 79 K CB -0.026 32.494 32.500 0.033 0.000 1.296 79 K HN 0.349 nan 8.250 nan 0.000 0.446 80 I N -0.526 120.071 120.570 0.046 0.000 3.516 80 I HA 0.395 4.565 4.170 0.001 0.000 0.307 80 I C -1.640 174.507 176.117 0.050 0.000 1.157 80 I CA -1.037 60.295 61.300 0.054 0.000 0.983 80 I CB 1.738 39.771 38.000 0.055 0.000 1.351 80 I HN 0.454 nan 8.210 nan 0.000 0.484 81 Q N 0.938 120.772 119.800 0.057 0.000 2.320 81 Q HA 0.453 4.794 4.340 0.001 0.000 0.268 81 Q C -1.383 174.647 176.000 0.050 0.000 1.023 81 Q CA -0.609 55.228 55.803 0.057 0.000 0.744 81 Q CB 2.259 31.043 28.738 0.076 0.000 1.246 81 Q HN 0.416 nan 8.270 nan 0.000 0.462 82 K N 3.121 123.544 120.400 0.039 0.000 2.250 82 K HA 0.345 4.665 4.320 0.001 0.000 0.280 82 K C -0.735 175.883 176.600 0.030 0.000 1.098 82 K CA -0.035 56.271 56.287 0.031 0.000 0.916 82 K CB 0.504 33.019 32.500 0.025 0.000 1.209 82 K HN 0.360 nan 8.250 nan 0.000 0.461 83 L N 3.306 124.548 121.223 0.032 0.000 2.289 83 L HA 0.347 4.687 4.340 0.001 0.000 0.285 83 L C 0.329 177.207 176.870 0.014 0.000 1.049 83 L CA -0.880 53.976 54.840 0.026 0.000 0.804 83 L CB 0.765 42.847 42.059 0.039 0.000 1.195 83 L HN 0.337 nan 8.230 nan 0.000 0.428 84 K N 3.488 123.891 120.400 0.005 0.000 2.202 84 K HA 0.444 4.764 4.320 0.001 0.000 0.264 84 K C -0.477 176.113 176.600 -0.015 0.000 1.010 84 K CA -0.369 55.916 56.287 -0.003 0.000 0.940 84 K CB 1.406 33.902 32.500 -0.006 0.000 0.983 84 K HN 0.466 nan 8.250 nan 0.000 0.475 85 I N 1.795 122.355 120.570 -0.016 0.000 2.331 85 I HA 0.057 4.227 4.170 0.001 0.000 0.292 85 I C 0.965 177.057 176.117 -0.042 0.000 0.998 85 I CA -0.063 61.221 61.300 -0.028 0.000 1.267 85 I CB 1.666 39.660 38.000 -0.009 0.000 1.386 85 I HN 0.763 nan 8.210 nan 0.000 0.476 86 A N 6.053 128.834 122.820 -0.064 0.000 1.924 86 A HA 0.193 4.513 4.320 0.001 0.000 0.211 86 A C 0.823 178.369 177.584 -0.065 0.000 1.198 86 A CA 0.819 52.819 52.037 -0.062 0.000 0.657 86 A CB 0.311 19.267 19.000 -0.074 0.000 0.852 86 A HN 0.686 nan 8.150 nan 0.000 0.454 87 K N -1.172 119.190 120.400 -0.064 0.000 2.562 87 K HA 0.546 4.866 4.320 0.001 0.000 0.267 87 K C -2.018 174.548 176.600 -0.055 0.000 0.938 87 K CA -0.516 55.707 56.287 -0.107 0.000 0.840 87 K CB 2.310 34.706 32.500 -0.173 0.000 1.390 87 K HN -0.024 nan 8.250 nan 0.000 0.428 88 V N 3.686 123.508 119.914 -0.153 0.000 2.483 88 V HA 0.509 4.629 4.120 0.001 0.000 0.295 88 V C -1.034 174.989 176.094 -0.117 0.000 1.035 88 V CA -0.485 61.799 62.300 -0.027 0.000 0.896 88 V CB 1.141 32.938 31.823 -0.043 0.000 0.986 88 V HN 0.580 nan 8.190 nan 0.000 0.447 89 F N 4.071 124.065 119.950 0.073 0.000 2.443 89 F HA 0.524 5.052 4.527 0.001 0.000 0.369 89 F C 0.278 176.117 175.800 0.065 0.000 1.090 89 F CA -1.041 57.015 58.000 0.095 0.000 1.129 89 F CB 1.147 40.255 39.000 0.181 0.000 1.367 89 F HN 0.311 nan 8.300 nan 0.000 0.465 90 K N 1.508 121.987 120.400 0.131 0.000 2.185 90 K HA 0.131 4.451 4.320 0.001 0.000 0.271 90 K C 0.276 176.952 176.600 0.126 0.000 1.013 90 K CA -0.649 55.690 56.287 0.087 0.000 0.943 90 K CB 0.403 32.924 32.500 0.035 0.000 0.998 90 K HN 0.386 nan 8.250 nan 0.000 0.468 91 N N 1.191 119.957 118.700 0.110 0.000 2.468 91 N HA -0.061 4.680 4.740 0.001 0.000 0.265 91 N C -0.173 175.427 175.510 0.150 0.000 1.199 91 N CA 0.102 53.230 53.050 0.130 0.000 0.928 91 N CB 0.615 39.173 38.487 0.119 0.000 1.059 91 N HN 0.552 nan 8.380 nan 0.000 0.467 92 S N 3.703 119.478 115.700 0.126 0.000 2.440 92 S HA -0.082 4.388 4.470 0.001 0.000 0.238 92 S C 1.325 175.991 174.600 0.109 0.000 1.010 92 S CA 0.756 59.023 58.200 0.110 0.000 0.972 92 S CB 0.091 63.340 63.200 0.081 0.000 0.774 92 S HN 0.576 nan 8.310 nan 0.000 0.501 93 K N 0.807 121.275 120.400 0.114 0.000 2.432 93 K HA 0.165 4.485 4.320 0.001 0.000 0.196 93 K C 0.239 176.911 176.600 0.120 0.000 1.038 93 K CA -0.141 56.202 56.287 0.094 0.000 0.986 93 K CB -0.703 31.843 32.500 0.077 0.000 0.782 93 K HN 0.539 nan 8.250 nan 0.000 0.485 94 Y N 2.562 122.887 120.300 0.042 0.000 2.895 94 Y HA -0.102 4.448 4.550 0.000 0.000 0.334 94 Y C 0.055 175.979 175.900 0.039 0.000 1.261 94 Y CA -0.245 57.883 58.100 0.046 0.000 1.560 94 Y CB 0.054 38.547 38.460 0.056 0.000 1.253 94 Y HN -0.054 nan 8.280 nan 0.000 0.582 95 N N 3.392 121.632 118.700 -0.766 0.000 2.479 95 N HA 0.100 4.840 4.740 0.001 0.000 0.261 95 N C 0.149 175.136 175.510 -0.872 0.000 0.979 95 N CA 0.155 52.867 53.050 -0.564 0.000 0.930 95 N CB 1.194 39.529 38.487 -0.254 0.000 1.172 95 N HN 0.672 nan 8.380 nan 0.000 0.499 96 S N 2.720 118.014 115.700 -0.676 0.000 2.547 96 S HA -0.044 4.427 4.470 0.001 0.000 0.235 96 S C 1.454 175.949 174.600 -0.175 0.000 0.980 96 S CA 0.492 58.464 58.200 -0.380 0.000 0.941 96 S CB -0.220 62.929 63.200 -0.085 0.000 0.763 96 S HN 0.568 nan 8.310 nan 0.000 0.532 97 L N -0.024 121.102 121.223 -0.160 0.000 2.357 97 L HA 0.226 4.567 4.340 0.001 0.000 0.211 97 L C 2.556 179.384 176.870 -0.070 0.000 1.075 97 L CA 0.737 55.526 54.840 -0.084 0.000 0.830 97 L CB -0.601 41.417 42.059 -0.070 0.000 0.996 97 L HN 0.203 nan 8.230 nan 0.000 0.467 98 T N -0.527 113.971 114.554 -0.093 0.000 3.037 98 T HA 0.192 4.542 4.350 0.001 0.000 0.252 98 T C 0.987 175.663 174.700 -0.040 0.000 1.073 98 T CA -0.008 62.054 62.100 -0.063 0.000 1.091 98 T CB 0.308 69.129 68.868 -0.079 0.000 0.935 98 T HN 0.122 nan 8.240 nan 0.000 0.488 99 I N 1.397 121.930 120.570 -0.062 0.000 5.761 99 I HA -0.179 3.991 4.170 0.001 0.000 0.135 99 I C 0.273 176.464 176.117 0.123 0.000 1.816 99 I CA 0.136 61.474 61.300 0.063 0.000 2.044 99 I CB -2.863 35.181 38.000 0.072 0.000 3.387 99 I HN 0.278 nan 8.210 nan 0.000 0.171 100 N N 2.961 121.682 118.700 0.035 0.000 2.503 100 N HA 0.222 4.962 4.740 0.001 0.000 0.267 100 N C 0.712 176.321 175.510 0.165 0.000 1.214 100 N CA 0.417 53.513 53.050 0.076 0.000 0.959 100 N CB 0.375 38.876 38.487 0.024 0.000 1.142 100 N HN 0.227 nan 8.380 nan 0.000 0.455 101 N N 0.728 119.528 118.700 0.167 0.000 2.756 101 N HA -0.213 4.527 4.740 0.001 0.000 0.248 101 N C -1.244 174.441 175.510 0.292 0.000 1.062 101 N CA 0.430 53.596 53.050 0.193 0.000 0.696 101 N CB -1.294 37.291 38.487 0.163 0.000 0.946 101 N HN 0.629 nan 8.380 nan 0.000 0.548 102 D N 0.919 121.464 120.400 0.242 0.000 2.671 102 D HA 0.231 4.871 4.640 0.001 0.000 0.228 102 D C -0.076 176.234 176.300 0.016 0.000 1.102 102 D CA -0.022 54.074 54.000 0.160 0.000 1.044 102 D CB -0.093 40.856 40.800 0.249 0.000 1.113 102 D HN 0.340 nan 8.370 nan 0.000 0.480 103 I N 0.546 121.101 120.570 -0.025 0.000 2.865 103 I HA 0.500 4.670 4.170 0.001 0.000 0.302 103 I C -1.118 174.974 176.117 -0.042 0.000 1.140 103 I CA -0.582 60.702 61.300 -0.027 0.000 1.021 103 I CB 2.145 40.155 38.000 0.017 0.000 1.233 103 I HN -0.062 nan 8.210 nan 0.000 0.427 104 T N 6.688 121.235 114.554 -0.013 0.000 2.993 104 T HA 0.562 4.913 4.350 0.001 0.000 0.312 104 T C -0.848 173.916 174.700 0.106 0.000 1.115 104 T CA -0.430 61.693 62.100 0.038 0.000 1.027 104 T CB 1.763 70.622 68.868 -0.015 0.000 1.116 104 T HN 0.387 nan 8.240 nan 0.000 0.464 105 L N 3.347 124.697 121.223 0.212 0.000 2.325 105 L HA 0.654 4.995 4.340 0.001 0.000 0.278 105 L C -0.800 176.294 176.870 0.373 0.000 1.023 105 L CA -0.966 54.064 54.840 0.316 0.000 0.811 105 L CB 1.303 43.601 42.059 0.399 0.000 1.249 105 L HN 0.374 nan 8.230 nan 0.000 0.431 106 L N 3.391 124.793 121.223 0.300 0.000 2.343 106 L HA 0.439 4.779 4.340 0.001 0.000 0.278 106 L C -0.465 176.381 176.870 -0.039 0.000 0.996 106 L CA -0.698 54.230 54.840 0.147 0.000 0.831 106 L CB 1.865 43.976 42.059 0.087 0.000 1.232 106 L HN 0.449 nan 8.230 nan 0.000 0.413 107 K N 4.604 124.847 120.400 -0.261 0.000 2.264 107 K HA 0.505 4.825 4.320 0.001 0.000 0.277 107 K C -0.794 175.591 176.600 -0.359 0.000 1.067 107 K CA -0.278 55.567 56.287 -0.737 0.000 0.900 107 K CB 0.693 32.713 32.500 -0.801 0.000 1.124 107 K HN 0.500 nan 8.250 nan 0.000 0.469 108 L N 3.327 124.355 121.223 -0.324 0.000 2.417 108 L HA 0.127 4.467 4.340 0.001 0.000 0.268 108 L C 1.224 178.007 176.870 -0.145 0.000 1.158 108 L CA -0.230 54.515 54.840 -0.159 0.000 0.819 108 L CB 1.362 43.365 42.059 -0.093 0.000 1.112 108 L HN 0.915 nan 8.230 nan 0.000 0.458 109 S N 0.029 115.679 115.700 -0.083 0.000 2.575 109 S HA 0.077 4.547 4.470 0.001 0.000 0.215 109 S C 0.411 174.984 174.600 -0.044 0.000 0.966 109 S CA -0.160 58.002 58.200 -0.064 0.000 0.911 109 S CB 0.046 63.219 63.200 -0.045 0.000 0.780 109 S HN 0.740 nan 8.310 nan 0.000 0.514 110 T N 2.082 116.612 114.554 -0.039 0.000 3.355 110 T HA 0.622 4.972 4.350 0.001 0.000 0.324 110 T C -0.287 174.405 174.700 -0.014 0.000 0.932 110 T CA -0.391 61.697 62.100 -0.021 0.000 1.032 110 T CB 1.154 70.018 68.868 -0.006 0.000 1.027 110 T HN 0.472 nan 8.240 nan 0.000 0.456 111 A N 2.635 125.441 122.820 -0.023 0.000 2.547 111 A HA 0.656 4.976 4.320 0.001 0.000 0.233 111 A C 0.962 178.556 177.584 0.017 0.000 1.067 111 A CA 0.010 52.034 52.037 -0.021 0.000 0.763 111 A CB -0.091 18.877 19.000 -0.054 0.000 1.007 111 A HN 1.158 nan 8.150 nan 0.000 0.506 112 A N 1.144 124.000 122.820 0.061 0.000 2.346 112 A HA 0.520 4.840 4.320 0.001 0.000 0.252 112 A C 0.699 178.367 177.584 0.140 0.000 1.089 112 A CA 0.419 52.553 52.037 0.163 0.000 0.797 112 A CB 0.253 19.462 19.000 0.349 0.000 1.047 112 A HN 1.323 nan 8.150 nan 0.000 0.494 113 S N 0.829 116.653 115.700 0.207 0.000 2.426 113 S HA 0.520 4.991 4.470 0.001 0.000 0.236 113 S C -0.572 174.231 174.600 0.338 0.000 1.368 113 S CA -0.596 57.713 58.200 0.182 0.000 1.154 113 S CB -0.861 62.408 63.200 0.116 0.000 1.037 113 S HN 0.386 nan 8.310 nan 0.000 0.481 114 F N 2.995 122.976 119.950 0.051 0.000 2.626 114 F HA 0.340 4.868 4.527 0.001 0.000 0.354 114 F C 1.489 177.314 175.800 0.042 0.000 1.168 114 F CA -0.058 57.976 58.000 0.056 0.000 1.368 114 F CB 0.352 39.390 39.000 0.063 0.000 1.092 114 F HN 0.653 nan 8.300 nan 0.000 0.612 115 S N 0.749 116.545 115.700 0.160 0.000 2.715 115 S HA 0.267 4.737 4.470 0.001 0.000 0.284 115 S C -0.033 174.582 174.600 0.025 0.000 1.216 115 S CA -0.669 57.581 58.200 0.084 0.000 0.970 115 S CB 0.884 64.125 63.200 0.069 0.000 1.273 115 S HN 0.219 nan 8.310 nan 0.000 0.509 116 Q N 1.266 121.067 119.800 0.001 0.000 2.378 116 Q HA 0.154 4.495 4.340 0.001 0.000 0.205 116 Q C 1.738 177.697 176.000 -0.069 0.000 0.954 116 Q CA 1.901 57.685 55.803 -0.031 0.000 0.901 116 Q CB -1.231 27.483 28.738 -0.041 0.000 0.981 116 Q HN 0.928 nan 8.270 nan 0.000 0.483 117 T N -3.762 110.756 114.554 -0.060 0.000 3.014 117 T HA 0.341 4.692 4.350 0.001 0.000 0.250 117 T C 0.362 175.006 174.700 -0.093 0.000 1.060 117 T CA -0.217 61.833 62.100 -0.083 0.000 1.040 117 T CB 0.206 69.042 68.868 -0.054 0.000 0.971 117 T HN -0.018 nan 8.240 nan 0.000 0.497 118 V N 2.696 122.550 119.914 -0.101 0.000 2.483 118 V HA 0.789 4.909 4.120 0.001 0.000 0.297 118 V C -0.350 175.432 176.094 -0.521 0.000 1.027 118 V CA -0.395 61.796 62.300 -0.181 0.000 0.855 118 V CB 1.186 32.987 31.823 -0.037 0.000 0.995 118 V HN 0.738 nan 8.190 nan 0.000 0.424 119 S N 3.516 118.799 115.700 -0.696 0.000 2.661 119 S HA 0.910 5.380 4.470 0.001 0.000 0.268 119 S C -0.694 173.603 174.600 -0.504 0.000 1.162 119 S CA -0.274 57.270 58.200 -1.093 0.000 0.817 119 S CB 1.711 64.705 63.200 -0.344 0.000 1.141 119 S HN 1.469 nan 8.310 nan 0.000 0.477 120 A N 0.382 123.090 122.820 -0.187 0.000 2.303 120 A HA 0.815 5.135 4.320 0.001 0.000 0.317 120 A C 0.016 177.622 177.584 0.037 0.000 1.149 120 A CA -0.670 51.433 52.037 0.109 0.000 0.822 120 A CB 1.114 20.268 19.000 0.258 0.000 1.131 120 A HN 1.513 nan 8.150 nan 0.000 0.493 121 V N 1.449 121.224 119.914 -0.232 0.000 2.904 121 V HA 0.364 4.485 4.120 0.001 0.000 0.305 121 V C 0.280 176.124 176.094 -0.416 0.000 1.067 121 V CA -0.552 61.245 62.300 -0.838 0.000 1.044 121 V CB 1.051 32.057 31.823 -1.361 0.000 1.050 121 V HN 1.026 nan 8.190 nan 0.000 0.475 122 C N 5.373 124.452 119.300 -0.369 0.000 2.459 122 C HA 0.505 4.965 4.460 0.001 0.000 0.374 122 C C -0.041 174.848 174.990 -0.169 0.000 1.241 122 C CA -0.726 58.181 59.018 -0.184 0.000 2.352 122 C CB 0.661 28.326 27.740 -0.125 0.000 2.490 122 C HN 0.693 nan 8.230 nan 0.000 0.583 123 L N 4.084 125.246 121.223 -0.101 0.000 2.334 123 L HA 0.622 4.962 4.340 0.001 0.000 0.275 123 L C -1.399 175.457 176.870 -0.022 0.000 1.036 123 L CA -1.545 53.249 54.840 -0.077 0.000 0.807 123 L CB 0.641 42.656 42.059 -0.073 0.000 1.231 123 L HN 0.608 nan 8.230 nan 0.000 0.438 124 P HA 0.395 nan 4.420 nan 0.000 0.282 124 P C -0.921 176.407 177.300 0.047 0.000 1.287 124 P CA -0.516 62.645 63.100 0.102 0.000 0.792 124 P CB 0.796 32.651 31.700 0.258 0.000 1.163 125 S N -1.176 114.552 115.700 0.047 0.000 2.654 125 S HA 0.450 4.921 4.470 0.001 0.000 0.283 125 S C 1.282 175.894 174.600 0.019 0.000 1.180 125 S CA -0.068 58.138 58.200 0.010 0.000 1.021 125 S CB 1.292 64.484 63.200 -0.014 0.000 1.018 125 S HN 0.597 nan 8.310 nan 0.000 0.532 126 A N 1.344 124.166 122.820 0.004 0.000 2.067 126 A HA -0.037 4.284 4.320 0.001 0.000 0.219 126 A C 1.910 179.492 177.584 -0.003 0.000 1.158 126 A CA 1.512 53.554 52.037 0.008 0.000 0.661 126 A CB -0.640 18.359 19.000 -0.001 0.000 0.801 126 A HN 0.789 nan 8.150 nan 0.000 0.452 127 S N 0.420 116.106 115.700 -0.022 0.000 2.575 127 S HA 0.085 4.556 4.470 0.001 0.000 0.215 127 S C -0.261 174.291 174.600 -0.080 0.000 0.966 127 S CA -0.132 58.043 58.200 -0.041 0.000 0.911 127 S CB -0.506 62.669 63.200 -0.041 0.000 0.780 127 S HN 0.504 nan 8.310 nan 0.000 0.514 128 D N 1.955 122.297 120.400 -0.097 0.000 2.362 128 D HA 0.416 5.056 4.640 0.001 0.000 0.242 128 D C -0.605 175.512 176.300 -0.306 0.000 1.132 128 D CA -0.282 53.567 54.000 -0.252 0.000 0.907 128 D CB 0.280 40.873 40.800 -0.345 0.000 1.195 128 D HN 0.249 nan 8.370 nan 0.000 0.429 129 D N -0.416 119.713 120.400 -0.452 0.000 2.217 129 D HA 0.401 5.041 4.640 0.001 0.000 0.243 129 D C -1.520 174.443 176.300 -0.562 0.000 1.054 129 D CA -0.630 53.173 54.000 -0.329 0.000 0.838 129 D CB 0.496 41.182 40.800 -0.190 0.000 1.162 129 D HN 0.248 nan 8.370 nan 0.000 0.472 130 F N 2.560 122.505 119.950 -0.008 0.000 2.610 130 F HA 0.501 5.028 4.527 0.000 0.000 0.355 130 F C 0.417 176.215 175.800 -0.004 0.000 1.140 130 F CA -1.045 56.951 58.000 -0.007 0.000 1.037 130 F CB 1.640 40.635 39.000 -0.009 0.000 1.287 130 F HN 0.399 nan 8.300 nan 0.000 0.457 131 A N 2.404 125.290 122.820 0.111 0.000 2.425 131 A HA 0.624 4.945 4.320 0.001 0.000 0.249 131 A C 0.451 178.077 177.584 0.071 0.000 1.084 131 A CA -0.230 51.846 52.037 0.065 0.000 0.781 131 A CB 0.122 19.143 19.000 0.035 0.000 1.019 131 A HN 0.906 nan 8.150 nan 0.000 0.490 132 A N 1.412 124.262 122.820 0.050 0.000 2.580 132 A HA 0.448 4.768 4.320 0.001 0.000 0.244 132 A C 1.610 179.215 177.584 0.035 0.000 1.045 132 A CA 1.043 53.103 52.037 0.038 0.000 0.761 132 A CB -0.758 18.258 19.000 0.026 0.000 0.962 132 A HN 2.738 nan 8.150 nan 0.000 0.512 133 G N 1.924 110.743 108.800 0.032 0.000 2.238 133 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 133 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 133 G C 0.449 175.370 174.900 0.035 0.000 0.996 133 G CA 0.194 45.311 45.100 0.028 0.000 0.632 133 G HN 1.301 nan 8.290 nan 0.000 0.503 134 T N 2.455 117.038 114.554 0.049 0.000 2.928 134 T HA 0.430 4.781 4.350 0.001 0.000 0.305 134 T C 0.487 175.209 174.700 0.036 0.000 1.035 134 T CA 0.978 63.112 62.100 0.057 0.000 1.145 134 T CB 1.217 70.144 68.868 0.098 0.000 0.963 134 T HN 0.238 nan 8.240 nan 0.000 0.545 135 T N 3.784 118.359 114.554 0.035 0.000 2.739 135 T HA 0.362 4.712 4.350 0.001 0.000 0.298 135 T C 0.361 175.073 174.700 0.021 0.000 0.929 135 T CA -0.578 61.537 62.100 0.025 0.000 1.014 135 T CB -0.387 68.499 68.868 0.031 0.000 0.914 135 T HN 0.699 nan 8.240 nan 0.000 0.509 136 C N 2.873 122.170 119.300 -0.004 0.000 2.711 136 C HA 0.882 5.343 4.460 0.001 0.000 0.410 136 C C 0.194 175.159 174.990 -0.042 0.000 1.553 136 C CA -0.655 58.347 59.018 -0.026 0.000 1.759 136 C CB 1.395 29.095 27.740 -0.068 0.000 2.077 136 C HN 0.567 nan 8.230 nan 0.000 0.483 137 V N 0.100 119.959 119.914 -0.091 0.000 2.925 137 V HA 0.720 4.841 4.120 0.001 0.000 0.311 137 V C -0.379 175.562 176.094 -0.255 0.000 1.104 137 V CA -0.126 62.073 62.300 -0.169 0.000 0.954 137 V CB 2.100 33.804 31.823 -0.198 0.000 1.022 137 V HN 0.975 nan 8.190 nan 0.000 0.427 138 T N 2.156 116.545 114.554 -0.274 0.000 2.900 138 T HA 0.801 5.152 4.350 0.001 0.000 0.295 138 T C -0.620 173.865 174.700 -0.358 0.000 1.044 138 T CA 0.037 61.976 62.100 -0.269 0.000 0.995 138 T CB 1.649 70.424 68.868 -0.156 0.000 1.072 138 T HN 1.101 nan 8.240 nan 0.000 0.473 139 T N 0.388 114.720 114.554 -0.370 0.000 2.896 139 T HA 0.925 5.275 4.350 0.001 0.000 0.297 139 T C -0.040 174.471 174.700 -0.315 0.000 1.108 139 T CA -0.230 61.616 62.100 -0.424 0.000 1.004 139 T CB 1.656 70.125 68.868 -0.666 0.000 1.159 139 T HN 1.226 nan 8.240 nan 0.000 0.499 140 G N -0.339 108.225 108.800 -0.395 0.000 2.313 140 G HA2 0.381 4.341 3.960 0.001 0.000 0.296 140 G HA3 0.381 4.341 3.960 0.001 0.000 0.296 140 G C -1.304 173.339 174.900 -0.429 0.000 1.356 140 G CA -0.793 44.104 45.100 -0.338 0.000 0.833 140 G HN 0.677 nan 8.290 nan 0.000 0.552 141 W N 1.203 122.398 121.300 -0.175 0.000 3.067 141 W HA 0.395 5.055 4.660 0.001 0.000 0.417 141 W C 1.073 177.478 176.519 -0.190 0.000 1.029 141 W CA -0.144 57.056 57.345 -0.242 0.000 1.992 141 W CB 0.895 30.109 29.460 -0.410 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 0.932 109.776 108.800 0.074 0.000 2.651 142 G HA2 0.337 4.297 3.960 0.001 0.000 0.260 142 G HA3 0.337 4.297 3.960 0.001 0.000 0.260 142 G C 0.091 175.040 174.900 0.081 0.000 1.216 142 G CA -0.680 44.481 45.100 0.101 0.000 0.913 142 G HN -0.019 nan 8.290 nan 0.000 0.535 143 L N -0.304 120.973 121.223 0.091 0.000 2.529 143 L HA 0.057 4.397 4.340 0.001 0.000 0.287 143 L C 1.982 178.886 176.870 0.056 0.000 1.241 143 L CA 0.360 55.243 54.840 0.072 0.000 0.857 143 L CB 0.267 42.372 42.059 0.076 0.000 1.113 143 L HN 0.757 nan 8.230 nan 0.000 0.504 144 T N -0.982 113.597 114.554 0.041 0.000 3.081 144 T HA 0.222 4.572 4.350 0.001 0.000 0.250 144 T C 0.543 175.267 174.700 0.040 0.000 1.100 144 T CA -0.101 62.017 62.100 0.031 0.000 1.038 144 T CB 0.089 68.969 68.868 0.019 0.000 0.962 144 T HN 0.630 nan 8.240 nan 0.000 0.516 145 R N -0.467 120.065 120.500 0.053 0.000 2.594 145 R HA 0.456 4.797 4.340 0.001 0.000 0.265 145 R C -1.418 174.942 176.300 0.100 0.000 1.070 145 R CA -0.935 55.207 56.100 0.071 0.000 0.909 145 R CB 0.819 31.145 30.300 0.044 0.000 1.243 145 R HN 0.128 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.311 120.300 0.019 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 146 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 146 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758