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 3q0y_1_F DATA FIRST_RESID 14 DATA SEQUENCE TGFDLSTATT LFWRPVPVHV KQQDREDVLE ELTFRILTGV AKQNHNLRIL DATA SEQUENCE RIHISSDSDL FFLHTLEVSE EDFQSLKNDQ GILVDFASFP GKIISLLEKC DATA SEQUENCE ILAQPGDSPR FQAVLTIRGG ESVFKIVEIN DFKQLPHITL AFRPGN 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.719 174.700 0.031 0.000 1.109 14 T CA 0.000 62.114 62.100 0.023 0.000 1.349 14 T CB 0.000 68.880 68.868 0.020 0.000 0.612 15 G N 1.332 110.157 108.800 0.042 0.000 2.587 15 G HA2 0.107 4.067 3.960 -0.000 0.000 0.212 15 G HA3 0.107 4.067 3.960 -0.000 0.000 0.212 15 G C -0.468 174.488 174.900 0.092 0.000 1.327 15 G CA -0.324 44.819 45.100 0.072 0.000 0.898 15 G HN 1.739 nan 8.290 nan 0.000 0.551 16 F N 1.814 121.752 119.950 -0.021 0.000 2.602 16 F HA 0.394 4.921 4.527 -0.000 0.000 0.385 16 F C 0.711 176.484 175.800 -0.044 0.000 1.063 16 F CA 0.695 58.676 58.000 -0.032 0.000 1.233 16 F CB 0.680 39.655 39.000 -0.042 0.000 1.067 16 F HN 0.478 nan 8.300 nan 0.000 0.564 17 D N 6.948 126.968 120.400 -0.632 0.000 2.441 17 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 17 D C 0.956 176.898 176.300 -0.596 0.000 1.156 17 D CA 0.002 53.718 54.000 -0.472 0.000 0.896 17 D CB 0.443 41.011 40.800 -0.386 0.000 1.028 17 D HN 0.665 nan 8.370 nan 0.000 0.509 18 L N 2.398 123.447 121.223 -0.291 0.000 2.265 18 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 18 L C 2.300 179.088 176.870 -0.137 0.000 1.117 18 L CA 1.086 55.844 54.840 -0.138 0.000 0.782 18 L CB -0.297 41.760 42.059 -0.002 0.000 0.914 18 L HN 0.397 nan 8.230 nan 0.000 0.441 19 S N -1.686 113.925 115.700 -0.147 0.000 2.461 19 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 19 S C 1.615 176.144 174.600 -0.119 0.000 1.005 19 S CA 1.024 59.162 58.200 -0.104 0.000 0.942 19 S CB -0.395 62.756 63.200 -0.083 0.000 0.776 19 S HN 0.514 nan 8.310 nan 0.000 0.514 20 T N -1.130 113.312 114.554 -0.187 0.000 3.182 20 T HA 0.687 5.037 4.350 -0.000 0.000 0.277 20 T C 0.297 174.893 174.700 -0.175 0.000 1.013 20 T CA -0.011 61.985 62.100 -0.174 0.000 0.900 20 T CB 0.236 68.972 68.868 -0.221 0.000 1.098 20 T HN 0.493 nan 8.240 nan 0.000 0.543 21 A N 1.373 124.085 122.820 -0.179 0.000 2.354 21 A HA 0.600 4.919 4.320 -0.000 0.000 0.269 21 A C 0.311 177.883 177.584 -0.019 0.000 1.109 21 A CA -0.351 51.618 52.037 -0.113 0.000 0.800 21 A CB 0.224 19.189 19.000 -0.059 0.000 1.045 21 A HN 0.367 nan 8.150 nan 0.000 0.489 22 T N 2.463 117.028 114.554 0.018 0.000 2.758 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 22 T C 0.042 174.771 174.700 0.049 0.000 0.981 22 T CA -0.010 62.107 62.100 0.029 0.000 0.965 22 T CB 0.831 69.712 68.868 0.021 0.000 0.927 22 T HN 0.614 nan 8.240 nan 0.000 0.448 23 T N 4.388 118.972 114.554 0.051 0.000 2.780 23 T HA 0.305 4.654 4.350 -0.000 0.000 0.294 23 T C 1.314 176.070 174.700 0.094 0.000 0.949 23 T CA -0.472 61.665 62.100 0.061 0.000 1.074 23 T CB 0.539 69.453 68.868 0.076 0.000 0.910 23 T HN 0.427 nan 8.240 nan 0.000 0.501 24 L N 2.244 123.532 121.223 0.109 0.000 2.556 24 L HA 0.478 4.818 4.340 -0.000 0.000 0.226 24 L C -0.030 176.990 176.870 0.250 0.000 1.089 24 L CA 0.230 55.149 54.840 0.132 0.000 0.864 24 L CB 0.331 42.436 42.059 0.077 0.000 1.067 24 L HN 0.533 nan 8.230 nan 0.000 0.477 25 F N -0.181 119.817 119.950 0.079 0.000 2.639 25 F HA 0.388 4.915 4.527 -0.000 0.000 0.326 25 F C -2.185 173.753 175.800 0.230 0.000 1.150 25 F CA -0.801 57.270 58.000 0.118 0.000 1.057 25 F CB 1.578 40.618 39.000 0.066 0.000 1.300 25 F HN -0.169 nan 8.300 nan 0.000 0.486 26 W N 8.917 130.078 121.300 -0.233 0.000 2.525 26 W HA 0.535 5.195 4.660 -0.000 0.000 0.294 26 W C -1.651 174.714 176.519 -0.258 0.000 1.044 26 W CA -0.901 56.375 57.345 -0.114 0.000 1.169 26 W CB 1.064 30.509 29.460 -0.025 0.000 1.042 26 W HN 0.788 nan 8.180 nan 0.000 0.316 27 R N 3.224 123.685 120.500 -0.064 0.000 2.741 27 R HA 0.707 5.047 4.340 -0.000 0.000 0.276 27 R C -3.109 173.195 176.300 0.006 0.000 1.028 27 R CA -1.731 54.259 56.100 -0.183 0.000 0.865 27 R CB 1.515 31.572 30.300 -0.405 0.000 1.268 27 R HN -0.067 nan 8.270 nan 0.000 0.475 28 P HA 0.258 nan 4.420 nan 0.000 0.274 28 P C -1.031 176.333 177.300 0.106 0.000 1.231 28 P CA -0.553 62.604 63.100 0.094 0.000 0.790 28 P CB 0.916 32.632 31.700 0.027 0.000 0.951 29 V N 3.519 123.517 119.914 0.140 0.000 2.760 29 V HA 0.381 4.500 4.120 -0.000 0.000 0.309 29 V C -2.503 173.620 176.094 0.048 0.000 1.077 29 V CA -2.169 60.150 62.300 0.031 0.000 0.910 29 V CB 2.252 33.923 31.823 -0.253 0.000 1.008 29 V HN 0.445 nan 8.190 nan 0.000 0.424 30 P HA 0.321 nan 4.420 nan 0.000 0.276 30 P C -0.991 176.314 177.300 0.008 0.000 1.253 30 P CA 0.028 63.123 63.100 -0.009 0.000 0.766 30 P CB 0.796 32.485 31.700 -0.018 0.000 0.845 31 V N 4.406 124.316 119.914 -0.006 0.000 2.709 31 V HA 0.252 4.372 4.120 -0.000 0.000 0.308 31 V C -0.003 176.049 176.094 -0.069 0.000 1.062 31 V CA -0.685 61.659 62.300 0.074 0.000 0.901 31 V CB 1.780 33.752 31.823 0.247 0.000 1.003 31 V HN 0.547 nan 8.190 nan 0.000 0.425 32 H N 3.115 122.225 119.070 0.067 0.000 2.846 32 H HA 0.356 4.912 4.556 -0.000 0.000 0.278 32 H C -0.605 174.752 175.328 0.048 0.000 1.117 32 H CA -0.178 55.892 56.048 0.037 0.000 1.406 32 H CB 1.530 31.299 29.762 0.013 0.000 1.445 32 H HN 0.345 nan 8.280 nan 0.000 0.469 33 V N 5.405 125.380 119.914 0.101 0.000 2.407 33 V HA 0.170 4.290 4.120 -0.000 0.000 0.278 33 V C 0.267 176.412 176.094 0.086 0.000 1.037 33 V CA -0.491 61.867 62.300 0.096 0.000 0.900 33 V CB 1.119 32.983 31.823 0.069 0.000 0.983 33 V HN 0.627 nan 8.190 nan 0.000 0.459 34 K N 4.954 125.402 120.400 0.080 0.000 2.345 34 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 34 K C -0.985 175.650 176.600 0.058 0.000 0.934 34 K CA -0.676 55.648 56.287 0.062 0.000 0.801 34 K CB 2.161 34.689 32.500 0.047 0.000 1.137 34 K HN 0.694 nan 8.250 nan 0.000 0.424 35 Q N 1.676 121.508 119.800 0.054 0.000 2.359 35 Q HA 0.154 4.494 4.340 -0.000 0.000 0.274 35 Q C 0.119 176.143 176.000 0.040 0.000 1.074 35 Q CA -0.680 55.155 55.803 0.053 0.000 0.810 35 Q CB 2.402 31.181 28.738 0.068 0.000 1.342 35 Q HN 0.551 nan 8.270 nan 0.000 0.427 36 Q N 0.875 120.697 119.800 0.036 0.000 2.197 36 Q HA -0.189 4.150 4.340 -0.000 0.000 0.207 36 Q C -0.052 175.964 176.000 0.025 0.000 0.984 36 Q CA 1.566 57.386 55.803 0.027 0.000 0.869 36 Q CB 0.378 29.131 28.738 0.025 0.000 0.906 36 Q HN 0.526 nan 8.270 nan 0.000 0.426 37 D N -0.101 120.316 120.400 0.029 0.000 2.772 37 D HA 0.140 4.780 4.640 -0.000 0.000 0.272 37 D C -0.549 175.767 176.300 0.027 0.000 1.314 37 D CA 0.039 54.055 54.000 0.026 0.000 0.835 37 D CB 0.279 41.094 40.800 0.025 0.000 1.080 37 D HN 0.327 nan 8.370 nan 0.000 0.482 38 R N -1.488 119.028 120.500 0.028 0.000 2.728 38 R HA 0.379 4.719 4.340 -0.000 0.000 0.274 38 R C -0.946 175.370 176.300 0.026 0.000 1.030 38 R CA -0.787 55.329 56.100 0.027 0.000 0.876 38 R CB 1.415 31.735 30.300 0.033 0.000 1.259 38 R HN -0.245 nan 8.270 nan 0.000 0.468 39 E N 1.015 121.229 120.200 0.024 0.000 2.390 39 E HA 0.071 4.420 4.350 -0.000 0.000 0.261 39 E C -0.720 175.898 176.600 0.030 0.000 1.076 39 E CA -0.418 55.996 56.400 0.024 0.000 0.905 39 E CB 0.571 30.282 29.700 0.019 0.000 0.984 39 E HN 0.315 nan 8.360 nan 0.000 0.427 40 D N 0.783 121.205 120.400 0.037 0.000 2.449 40 D HA 0.067 4.706 4.640 -0.000 0.000 0.236 40 D C -0.759 175.565 176.300 0.040 0.000 1.149 40 D CA 0.363 54.394 54.000 0.051 0.000 0.878 40 D CB 0.724 41.569 40.800 0.074 0.000 1.198 40 D HN -0.046 nan 8.370 nan 0.000 0.446 41 V N 2.314 122.247 119.914 0.032 0.000 2.656 41 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 41 V C -0.544 175.522 176.094 -0.045 0.000 1.051 41 V CA -1.002 61.294 62.300 -0.007 0.000 0.893 41 V CB 2.000 33.808 31.823 -0.025 0.000 0.999 41 V HN 0.297 nan 8.190 nan 0.000 0.426 42 L N 4.772 125.939 121.223 -0.094 0.000 2.255 42 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 42 L C -0.130 176.652 176.870 -0.147 0.000 1.046 42 L CA 0.540 55.252 54.840 -0.214 0.000 0.816 42 L CB 0.497 42.405 42.059 -0.251 0.000 1.197 42 L HN 0.708 nan 8.230 nan 0.000 0.427 43 E N 3.898 124.015 120.200 -0.138 0.000 2.288 43 E HA 0.300 4.649 4.350 -0.000 0.000 0.268 43 E C -1.026 175.536 176.600 -0.064 0.000 0.885 43 E CA -0.907 55.431 56.400 -0.103 0.000 0.767 43 E CB 1.852 31.470 29.700 -0.137 0.000 1.220 43 E HN 0.424 nan 8.360 nan 0.000 0.427 44 E N 2.658 122.831 120.200 -0.045 0.000 2.029 44 E HA 0.174 4.524 4.350 -0.000 0.000 0.276 44 E C -0.244 176.372 176.600 0.026 0.000 1.163 44 E CA 0.075 56.475 56.400 0.001 0.000 0.909 44 E CB 0.249 29.944 29.700 -0.008 0.000 1.046 44 E HN 0.307 nan 8.360 nan 0.000 0.406 45 L N 1.811 123.100 121.223 0.110 0.000 2.360 45 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 45 L C 0.724 177.755 176.870 0.268 0.000 1.057 45 L CA -0.640 54.288 54.840 0.148 0.000 0.803 45 L CB 1.258 43.436 42.059 0.199 0.000 1.207 45 L HN 0.203 nan 8.230 nan 0.000 0.445 46 T N 1.594 116.261 114.554 0.189 0.000 2.806 46 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 46 T C -0.680 174.175 174.700 0.258 0.000 0.966 46 T CA -0.040 62.214 62.100 0.257 0.000 1.060 46 T CB 0.301 69.298 68.868 0.214 0.000 0.927 46 T HN 0.089 nan 8.240 nan 0.000 0.485 47 F N 2.300 122.375 119.950 0.208 0.000 2.495 47 F HA 0.587 5.114 4.527 -0.000 0.000 0.327 47 F C 0.515 176.498 175.800 0.306 0.000 1.103 47 F CA -1.077 57.045 58.000 0.203 0.000 0.949 47 F CB 1.715 40.871 39.000 0.259 0.000 1.142 47 F HN 0.284 nan 8.300 nan 0.000 0.457 48 R N 4.443 125.092 120.500 0.249 0.000 2.561 48 R HA 0.716 5.056 4.340 -0.000 0.000 0.297 48 R C -1.787 174.560 176.300 0.079 0.000 0.969 48 R CA -0.484 55.672 56.100 0.092 0.000 0.879 48 R CB 1.308 31.379 30.300 -0.382 0.000 1.178 48 R HN 0.737 nan 8.270 nan 0.000 0.445 49 I N 6.208 126.850 120.570 0.120 0.000 2.418 49 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 49 I C -1.226 174.892 176.117 0.001 0.000 1.008 49 I CA -0.957 60.364 61.300 0.034 0.000 1.104 49 I CB 1.675 39.691 38.000 0.028 0.000 1.264 49 I HN 0.391 nan 8.210 nan 0.000 0.438 50 L N 5.391 126.586 121.223 -0.047 0.000 2.370 50 L HA 0.653 4.992 4.340 -0.000 0.000 0.266 50 L C 0.176 177.097 176.870 0.084 0.000 1.002 50 L CA -0.436 54.424 54.840 0.032 0.000 0.818 50 L CB 2.150 44.266 42.059 0.094 0.000 1.325 50 L HN 0.584 nan 8.230 nan 0.000 0.418 51 T N -1.465 113.168 114.554 0.131 0.000 2.918 51 T HA 0.982 5.332 4.350 -0.000 0.000 0.286 51 T C -0.023 174.801 174.700 0.206 0.000 1.026 51 T CA -0.162 62.035 62.100 0.162 0.000 1.031 51 T CB 2.068 70.961 68.868 0.041 0.000 1.046 51 T HN 0.970 nan 8.240 nan 0.000 0.479 52 G N 0.330 109.257 108.800 0.212 0.000 2.450 52 G HA2 0.619 4.579 3.960 -0.000 0.000 0.273 52 G HA3 0.619 4.579 3.960 -0.000 0.000 0.273 52 G C -1.035 173.836 174.900 -0.048 0.000 1.221 52 G CA -0.104 44.956 45.100 -0.066 0.000 0.900 52 G HN 1.729 nan 8.290 nan 0.000 0.483 53 V N -2.888 116.881 119.914 -0.242 0.000 3.160 53 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 53 V C 0.307 176.305 176.094 -0.160 0.000 1.181 53 V CA -0.507 61.718 62.300 -0.126 0.000 1.047 53 V CB 1.199 32.939 31.823 -0.138 0.000 1.068 53 V HN 2.244 nan 8.190 nan 0.000 0.441 54 A N 0.681 123.485 122.820 -0.027 0.000 2.388 54 A HA 0.467 4.787 4.320 -0.000 0.000 0.257 54 A C 1.024 178.621 177.584 0.022 0.000 1.095 54 A CA -0.018 52.022 52.037 0.006 0.000 0.791 54 A CB 0.188 19.219 19.000 0.052 0.000 1.029 54 A HN 0.990 nan 8.150 nan 0.000 0.489 55 K N 0.723 121.126 120.400 0.006 0.000 2.044 55 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 55 K C 2.256 178.951 176.600 0.159 0.000 1.049 55 K CA 1.937 58.262 56.287 0.063 0.000 0.927 55 K CB -0.100 32.414 32.500 0.023 0.000 0.713 55 K HN 0.902 nan 8.250 nan 0.000 0.443 56 Q N 0.970 120.820 119.800 0.084 0.000 2.079 56 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 56 Q C 0.309 176.328 176.000 0.031 0.000 0.974 56 Q CA 1.455 57.284 55.803 0.043 0.000 0.840 56 Q CB -0.429 28.323 28.738 0.023 0.000 0.898 56 Q HN 0.112 nan 8.270 nan 0.000 0.430 57 N N 0.268 119.019 118.700 0.086 0.000 2.617 57 N HA 0.114 4.853 4.740 -0.000 0.000 0.263 57 N C -0.710 174.902 175.510 0.170 0.000 1.074 57 N CA -0.305 52.785 53.050 0.067 0.000 0.841 57 N CB 0.609 39.113 38.487 0.029 0.000 1.221 57 N HN 0.020 nan 8.380 nan 0.000 0.529 58 H N 1.155 120.209 119.070 -0.026 0.000 2.568 58 H HA 0.090 4.645 4.556 -0.000 0.000 0.281 58 H C 0.505 175.821 175.328 -0.019 0.000 1.028 58 H CA 0.621 56.651 56.048 -0.030 0.000 1.199 58 H CB 0.111 29.854 29.762 -0.031 0.000 1.352 58 H HN 0.536 nan 8.280 nan 0.000 0.605 59 N N 0.101 118.860 118.700 0.098 0.000 2.299 59 N HA -0.015 4.725 4.740 -0.000 0.000 0.187 59 N C 0.107 175.632 175.510 0.024 0.000 1.099 59 N CA -0.056 53.024 53.050 0.048 0.000 0.867 59 N CB 0.684 39.187 38.487 0.027 0.000 0.974 59 N HN 0.163 nan 8.380 nan 0.000 0.477 60 L N 2.472 123.712 121.223 0.029 0.000 2.268 60 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 60 L C -0.006 176.877 176.870 0.021 0.000 1.064 60 L CA -0.390 54.454 54.840 0.006 0.000 0.824 60 L CB 0.069 42.136 42.059 0.013 0.000 1.202 60 L HN -0.160 nan 8.230 nan 0.000 0.433 61 R N 5.140 125.640 120.500 -0.000 0.000 2.490 61 R HA 0.641 4.981 4.340 -0.000 0.000 0.280 61 R C -0.818 175.582 176.300 0.167 0.000 1.077 61 R CA -0.014 56.148 56.100 0.104 0.000 1.065 61 R CB 0.846 31.253 30.300 0.179 0.000 1.003 61 R HN 0.619 nan 8.270 nan 0.000 0.470 62 I N 2.794 123.571 120.570 0.345 0.000 2.619 62 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 62 I C -1.357 175.020 176.117 0.434 0.000 1.100 62 I CA -1.114 60.432 61.300 0.410 0.000 1.043 62 I CB 2.126 40.371 38.000 0.408 0.000 1.239 62 I HN 0.317 nan 8.210 nan 0.000 0.420 63 L N 6.417 127.840 121.223 0.333 0.000 2.296 63 L HA 0.604 4.943 4.340 -0.000 0.000 0.286 63 L C -0.490 176.324 176.870 -0.093 0.000 1.023 63 L CA -0.070 54.812 54.840 0.068 0.000 0.812 63 L CB 1.196 43.233 42.059 -0.038 0.000 1.223 63 L HN 0.644 nan 8.230 nan 0.000 0.421 64 R N 5.871 126.213 120.500 -0.264 0.000 2.494 64 R HA 0.715 5.055 4.340 -0.000 0.000 0.305 64 R C -1.674 174.471 176.300 -0.257 0.000 0.959 64 R CA -0.569 55.267 56.100 -0.439 0.000 0.864 64 R CB 1.086 30.777 30.300 -1.016 0.000 1.159 64 R HN 0.792 nan 8.270 nan 0.000 0.446 65 I N 3.341 123.797 120.570 -0.191 0.000 2.465 65 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 65 I C -0.988 175.166 176.117 0.062 0.000 1.014 65 I CA -1.025 60.249 61.300 -0.043 0.000 1.093 65 I CB 1.970 39.999 38.000 0.049 0.000 1.267 65 I HN 0.666 nan 8.210 nan 0.000 0.431 66 H N 6.463 125.487 119.070 -0.076 0.000 2.609 66 H HA 0.627 5.183 4.556 -0.000 0.000 0.344 66 H C -1.368 173.842 175.328 -0.196 0.000 1.040 66 H CA -0.400 55.589 56.048 -0.097 0.000 1.216 66 H CB 1.424 31.092 29.762 -0.156 0.000 1.529 66 H HN 0.424 nan 8.280 nan 0.000 0.519 67 I N 4.606 124.764 120.570 -0.686 0.000 2.404 67 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 67 I C -0.213 175.553 176.117 -0.585 0.000 0.992 67 I CA -0.459 60.375 61.300 -0.776 0.000 1.149 67 I CB 1.507 38.979 38.000 -0.879 0.000 1.315 67 I HN 0.706 nan 8.210 nan 0.000 0.446 68 S N 3.361 118.899 115.700 -0.269 0.000 2.705 68 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 68 S C -0.826 173.864 174.600 0.150 0.000 1.174 68 S CA -0.805 57.383 58.200 -0.019 0.000 0.823 68 S CB 2.030 65.210 63.200 -0.032 0.000 1.162 68 S HN 0.525 nan 8.310 nan 0.000 0.487 69 S N -0.533 115.264 115.700 0.162 0.000 2.557 69 S HA 0.432 4.902 4.470 -0.000 0.000 0.291 69 S C -0.422 174.206 174.600 0.046 0.000 1.116 69 S CA -0.595 57.637 58.200 0.054 0.000 0.992 69 S CB 1.259 64.426 63.200 -0.055 0.000 1.028 69 S HN 0.600 nan 8.310 nan 0.000 0.484 70 D N 2.569 122.983 120.400 0.023 0.000 2.264 70 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 70 D C 1.819 178.126 176.300 0.011 0.000 0.966 70 D CA 1.588 55.599 54.000 0.018 0.000 0.864 70 D CB 0.057 40.856 40.800 -0.000 0.000 0.933 70 D HN 0.609 nan 8.370 nan 0.000 0.499 71 S N -1.175 114.525 115.700 0.001 0.000 2.502 71 S HA -0.001 4.469 4.470 -0.000 0.000 0.215 71 S C 0.477 175.095 174.600 0.030 0.000 1.009 71 S CA -0.289 57.913 58.200 0.004 0.000 0.908 71 S CB 0.728 63.918 63.200 -0.017 0.000 0.801 71 S HN -0.058 nan 8.310 nan 0.000 0.505 72 D N 1.021 121.449 120.400 0.047 0.000 2.389 72 D HA 0.332 4.972 4.640 -0.000 0.000 0.256 72 D C 0.594 176.975 176.300 0.136 0.000 1.239 72 D CA -0.476 53.591 54.000 0.113 0.000 0.925 72 D CB 0.712 41.589 40.800 0.128 0.000 1.145 72 D HN 0.155 nan 8.370 nan 0.000 0.542 73 L N 2.178 123.455 121.223 0.089 0.000 2.633 73 L HA 0.014 4.354 4.340 -0.000 0.000 0.235 73 L C 0.893 177.585 176.870 -0.297 0.000 1.163 73 L CA 0.664 55.449 54.840 -0.092 0.000 0.859 73 L CB -0.268 41.686 42.059 -0.175 0.000 0.973 73 L HN 0.349 nan 8.230 nan 0.000 0.451 74 F N -2.171 117.833 119.950 0.091 0.000 2.706 74 F HA 0.155 4.682 4.527 -0.000 0.000 0.313 74 F C 0.712 176.543 175.800 0.052 0.000 1.096 74 F CA -0.721 57.312 58.000 0.056 0.000 1.219 74 F CB 0.311 39.332 39.000 0.036 0.000 1.051 74 F HN -0.156 nan 8.300 nan 0.000 0.568 75 F N 3.432 123.430 119.950 0.081 0.000 2.468 75 F HA 0.490 5.017 4.527 -0.000 0.000 0.356 75 F C -0.704 175.045 175.800 -0.084 0.000 1.167 75 F CA -0.253 57.760 58.000 0.022 0.000 1.135 75 F CB -0.139 38.899 39.000 0.063 0.000 1.197 75 F HN -0.217 nan 8.300 nan 0.000 0.569 76 L N 6.695 127.571 121.223 -0.580 0.000 2.470 76 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 76 L C -1.047 175.313 176.870 -0.851 0.000 0.964 76 L CA -0.698 53.861 54.840 -0.468 0.000 0.839 76 L CB 2.118 44.093 42.059 -0.140 0.000 1.276 76 L HN 0.453 nan 8.230 nan 0.000 0.403 77 H N 1.303 120.181 119.070 -0.319 0.000 2.865 77 H HA 0.568 5.124 4.556 -0.000 0.000 0.362 77 H C -1.268 174.119 175.328 0.098 0.000 1.114 77 H CA -0.600 55.366 56.048 -0.136 0.000 1.208 77 H CB 2.716 32.318 29.762 -0.267 0.000 1.727 77 H HN 0.437 nan 8.280 nan 0.000 0.534 78 T N 2.912 117.662 114.554 0.327 0.000 2.912 78 T HA 0.365 4.715 4.350 -0.000 0.000 0.299 78 T C -0.955 173.660 174.700 -0.140 0.000 1.052 78 T CA -0.682 61.528 62.100 0.183 0.000 0.996 78 T CB 1.979 70.908 68.868 0.101 0.000 1.070 78 T HN 0.306 nan 8.240 nan 0.000 0.465 79 L N 2.365 123.325 121.223 -0.439 0.000 2.410 79 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 79 L C -1.097 175.569 176.870 -0.339 0.000 0.983 79 L CA -0.271 54.203 54.840 -0.611 0.000 0.822 79 L CB 1.759 43.044 42.059 -1.290 0.000 1.285 79 L HN 0.648 nan 8.230 nan 0.000 0.409 80 E N 4.112 124.181 120.200 -0.218 0.000 2.224 80 E HA 0.595 4.945 4.350 -0.000 0.000 0.265 80 E C -1.482 175.100 176.600 -0.030 0.000 0.878 80 E CA -0.809 55.502 56.400 -0.150 0.000 0.759 80 E CB 2.701 32.311 29.700 -0.149 0.000 1.164 80 E HN 0.419 nan 8.360 nan 0.000 0.414 81 V N 3.088 123.044 119.914 0.069 0.000 2.349 81 V HA 0.160 4.280 4.120 -0.000 0.000 0.284 81 V C 0.156 176.409 176.094 0.265 0.000 1.014 81 V CA -0.689 61.727 62.300 0.193 0.000 0.826 81 V CB 1.234 33.260 31.823 0.338 0.000 1.009 81 V HN 0.780 nan 8.190 nan 0.000 0.431 82 S N 2.610 118.394 115.700 0.140 0.000 2.593 82 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 82 S C 1.086 175.599 174.600 -0.144 0.000 1.334 82 S CA 0.015 58.241 58.200 0.043 0.000 1.015 82 S CB 1.149 64.354 63.200 0.007 0.000 0.912 82 S HN 0.817 nan 8.310 nan 0.000 0.541 83 E N 0.608 120.472 120.200 -0.559 0.000 2.209 83 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 83 E C 1.767 178.188 176.600 -0.299 0.000 0.993 83 E CA 1.312 57.127 56.400 -0.975 0.000 0.819 83 E CB -0.096 28.997 29.700 -1.011 0.000 0.745 83 E HN 0.862 nan 8.360 nan 0.000 0.477 84 E N 0.138 120.241 120.200 -0.163 0.000 2.051 84 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 84 E C 1.586 178.176 176.600 -0.015 0.000 0.991 84 E CA 1.394 57.755 56.400 -0.065 0.000 0.799 84 E CB 0.108 29.781 29.700 -0.046 0.000 0.748 84 E HN 0.282 nan 8.360 nan 0.000 0.449 85 D N -0.104 120.304 120.400 0.014 0.000 2.263 85 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 85 D C 1.519 177.868 176.300 0.081 0.000 0.971 85 D CA 0.535 54.562 54.000 0.046 0.000 0.867 85 D CB -0.208 40.634 40.800 0.071 0.000 0.929 85 D HN 0.172 nan 8.370 nan 0.000 0.492 86 F N 1.482 121.410 119.950 -0.037 0.000 2.325 86 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 86 F C 2.308 178.074 175.800 -0.057 0.000 1.090 86 F CA 0.887 58.880 58.000 -0.011 0.000 1.392 86 F CB -0.026 39.039 39.000 0.109 0.000 1.053 86 F HN -0.215 nan 8.300 nan 0.000 0.521 87 Q N 0.157 119.890 119.800 -0.112 0.000 2.077 87 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 87 Q C 2.626 178.482 176.000 -0.241 0.000 0.989 87 Q CA 2.505 58.196 55.803 -0.187 0.000 0.853 87 Q CB -0.736 27.958 28.738 -0.072 0.000 0.907 87 Q HN 0.413 nan 8.270 nan 0.000 0.418 88 S N -1.175 114.428 115.700 -0.162 0.000 2.387 88 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 88 S C 1.743 176.244 174.600 -0.165 0.000 1.026 88 S CA 0.863 58.985 58.200 -0.131 0.000 0.972 88 S CB -0.295 62.863 63.200 -0.070 0.000 0.814 88 S HN 0.400 nan 8.310 nan 0.000 0.477 89 L N 2.095 123.199 121.223 -0.198 0.000 2.093 89 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 89 L C 2.326 179.001 176.870 -0.326 0.000 1.085 89 L CA 2.010 56.736 54.840 -0.190 0.000 0.755 89 L CB -0.807 41.186 42.059 -0.109 0.000 0.904 89 L HN 0.306 nan 8.230 nan 0.000 0.435 90 K N -0.783 119.251 120.400 -0.611 0.000 2.057 90 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 90 K C 1.820 178.229 176.600 -0.319 0.000 1.049 90 K CA 1.562 57.457 56.287 -0.653 0.000 0.931 90 K CB -0.038 31.877 32.500 -0.975 0.000 0.714 90 K HN 0.410 nan 8.250 nan 0.000 0.440 91 N N 1.247 119.798 118.700 -0.248 0.000 2.171 91 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 91 N C 1.401 176.847 175.510 -0.106 0.000 1.021 91 N CA 1.497 54.459 53.050 -0.146 0.000 0.854 91 N CB -0.513 37.904 38.487 -0.117 0.000 0.994 91 N HN 0.330 nan 8.380 nan 0.000 0.426 92 D N 0.479 120.818 120.400 -0.103 0.000 2.149 92 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 92 D C 1.148 177.419 176.300 -0.048 0.000 0.990 92 D CA 1.137 55.099 54.000 -0.062 0.000 0.839 92 D CB 0.187 40.959 40.800 -0.047 0.000 0.948 92 D HN 0.086 nan 8.370 nan 0.000 0.460 93 Q N -0.940 118.823 119.800 -0.062 0.000 2.247 93 Q HA 0.235 4.575 4.340 -0.000 0.000 0.204 93 Q C 1.195 177.178 176.000 -0.029 0.000 0.872 93 Q CA 0.595 56.383 55.803 -0.025 0.000 0.951 93 Q CB 1.019 29.764 28.738 0.011 0.000 1.099 93 Q HN 0.398 nan 8.270 nan 0.000 0.501 94 G N 1.861 110.628 108.800 -0.054 0.000 2.179 94 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.257 94 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.257 94 G C 0.233 175.113 174.900 -0.033 0.000 1.010 94 G CA 0.105 45.179 45.100 -0.043 0.000 0.736 94 G HN 0.357 nan 8.290 nan 0.000 0.513 95 I N -0.189 120.344 120.570 -0.062 0.000 2.634 95 I HA 0.227 4.396 4.170 -0.000 0.000 0.284 95 I C 1.621 177.733 176.117 -0.009 0.000 1.124 95 I CA -0.098 61.187 61.300 -0.025 0.000 1.417 95 I CB 1.048 38.998 38.000 -0.084 0.000 1.396 95 I HN 0.037 nan 8.210 nan 0.000 0.571 96 L N 6.828 128.081 121.223 0.049 0.000 2.766 96 L HA 0.186 4.526 4.340 -0.000 0.000 0.242 96 L C 0.122 177.047 176.870 0.092 0.000 1.136 96 L CA -0.176 54.696 54.840 0.054 0.000 0.933 96 L CB 0.312 42.400 42.059 0.048 0.000 1.241 96 L HN 0.485 nan 8.230 nan 0.000 0.522 97 V N -3.685 116.314 119.914 0.143 0.000 3.093 97 V HA 0.552 4.672 4.120 -0.000 0.000 0.320 97 V C -0.420 175.824 176.094 0.250 0.000 1.093 97 V CA -0.999 61.401 62.300 0.168 0.000 1.016 97 V CB 1.553 33.476 31.823 0.166 0.000 1.096 97 V HN 0.167 nan 8.190 nan 0.000 0.452 98 D N 0.334 120.850 120.400 0.193 0.000 2.411 98 D HA 0.149 4.789 4.640 -0.000 0.000 0.251 98 D C 0.746 177.064 176.300 0.029 0.000 1.201 98 D CA -0.576 53.553 54.000 0.215 0.000 0.996 98 D CB 0.340 41.228 40.800 0.148 0.000 1.101 98 D HN 0.446 nan 8.370 nan 0.000 0.504 99 F N 0.575 120.326 119.950 -0.330 0.000 2.120 99 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 99 F C 2.320 177.944 175.800 -0.294 0.000 1.095 99 F CA 2.277 59.819 58.000 -0.764 0.000 1.249 99 F CB -0.653 38.053 39.000 -0.490 0.000 0.995 99 F HN 0.441 nan 8.300 nan 0.000 0.480 100 A N -1.158 121.606 122.820 -0.092 0.000 1.930 100 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 100 A C 2.295 179.814 177.584 -0.110 0.000 1.175 100 A CA 1.862 53.836 52.037 -0.106 0.000 0.627 100 A CB -1.022 17.984 19.000 0.011 0.000 0.815 100 A HN 0.388 nan 8.150 nan 0.000 0.443 101 S N -1.138 114.537 115.700 -0.042 0.000 2.527 101 S HA 0.045 4.515 4.470 -0.000 0.000 0.222 101 S C 1.402 176.028 174.600 0.043 0.000 0.985 101 S CA 0.321 58.525 58.200 0.007 0.000 0.921 101 S CB -0.384 62.848 63.200 0.054 0.000 0.772 101 S HN 0.568 nan 8.310 nan 0.000 0.529 102 F N 4.411 124.236 119.950 -0.209 0.000 2.065 102 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 102 F C -1.020 174.696 175.800 -0.140 0.000 1.112 102 F CA 0.944 58.843 58.000 -0.169 0.000 1.212 102 F CB -1.550 37.228 39.000 -0.369 0.000 0.975 102 F HN 0.153 nan 8.300 nan 0.000 0.476 103 P HA -0.059 nan 4.420 nan 0.000 0.217 103 P C 1.886 179.034 177.300 -0.253 0.000 1.150 103 P CA 2.096 64.948 63.100 -0.414 0.000 0.832 103 P CB -0.636 30.879 31.700 -0.308 0.000 0.787 104 G N 0.898 109.611 108.800 -0.144 0.000 2.442 104 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 104 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 104 G C 1.642 176.493 174.900 -0.081 0.000 1.141 104 G CA 0.699 45.747 45.100 -0.087 0.000 0.763 104 G HN 0.199 nan 8.290 nan 0.000 0.554 105 K N 0.352 120.720 120.400 -0.054 0.000 2.103 105 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 105 K C 2.425 178.987 176.600 -0.063 0.000 1.052 105 K CA 0.436 56.718 56.287 -0.009 0.000 0.945 105 K CB -0.452 32.111 32.500 0.105 0.000 0.722 105 K HN 0.408 nan 8.250 nan 0.000 0.443 106 I N 0.955 121.424 120.570 -0.168 0.000 2.208 106 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 106 I C 2.282 178.258 176.117 -0.235 0.000 1.097 106 I CA 1.166 62.346 61.300 -0.199 0.000 1.363 106 I CB -0.271 37.518 38.000 -0.351 0.000 1.051 106 I HN 0.018 nan 8.210 nan 0.000 0.413 107 I N -0.129 120.275 120.570 -0.277 0.000 2.315 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 107 I C 2.586 178.579 176.117 -0.207 0.000 1.117 107 I CA 1.062 62.154 61.300 -0.347 0.000 1.404 107 I CB -0.232 37.619 38.000 -0.248 0.000 1.071 107 I HN 0.123 nan 8.210 nan 0.000 0.419 108 S N 0.822 116.441 115.700 -0.136 0.000 2.382 108 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 108 S C 1.990 176.490 174.600 -0.168 0.000 1.027 108 S CA 1.245 59.374 58.200 -0.117 0.000 0.991 108 S CB -0.288 62.861 63.200 -0.086 0.000 0.823 108 S HN 0.335 nan 8.310 nan 0.000 0.469 109 L N 0.849 121.978 121.223 -0.156 0.000 2.056 109 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 109 L C 2.230 178.998 176.870 -0.169 0.000 1.078 109 L CA 0.983 55.719 54.840 -0.173 0.000 0.749 109 L CB -0.501 41.526 42.059 -0.053 0.000 0.901 109 L HN 0.295 nan 8.230 nan 0.000 0.433 110 L N -0.704 120.413 121.223 -0.177 0.000 2.042 110 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 110 L C 2.735 179.538 176.870 -0.113 0.000 1.076 110 L CA 1.045 55.769 54.840 -0.193 0.000 0.749 110 L CB -0.555 41.249 42.059 -0.426 0.000 0.893 110 L HN 0.275 nan 8.230 nan 0.000 0.432 111 E N 0.515 120.656 120.200 -0.097 0.000 2.085 111 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 111 E C 2.144 178.685 176.600 -0.100 0.000 0.994 111 E CA 1.275 57.647 56.400 -0.047 0.000 0.801 111 E CB -0.117 29.557 29.700 -0.044 0.000 0.743 111 E HN 0.485 nan 8.360 nan 0.000 0.453 112 K N -0.019 120.258 120.400 -0.205 0.000 2.097 112 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 112 K C 2.368 178.908 176.600 -0.100 0.000 1.049 112 K CA 1.450 57.566 56.287 -0.286 0.000 0.933 112 K CB -0.173 31.860 32.500 -0.778 0.000 0.717 112 K HN 0.158 nan 8.250 nan 0.000 0.442 113 C N 0.740 120.012 119.300 -0.047 0.000 2.446 113 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 113 C C 2.502 177.505 174.990 0.022 0.000 1.275 113 C CA 0.261 59.299 59.018 0.032 0.000 1.727 113 C CB -0.692 27.066 27.740 0.029 0.000 2.010 113 C HN 0.405 nan 8.230 nan 0.000 0.486 114 I N 0.868 121.439 120.570 0.002 0.000 2.208 114 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 114 I C 2.147 178.270 176.117 0.009 0.000 1.097 114 I CA 1.706 63.014 61.300 0.012 0.000 1.363 114 I CB -0.319 37.699 38.000 0.029 0.000 1.051 114 I HN 0.332 nan 8.210 nan 0.000 0.413 115 L N 0.388 121.610 121.223 -0.002 0.000 2.558 115 L HA 0.188 4.528 4.340 -0.000 0.000 0.225 115 L C 1.313 178.192 176.870 0.015 0.000 1.128 115 L CA -0.506 54.333 54.840 -0.001 0.000 0.868 115 L CB -0.402 41.646 42.059 -0.018 0.000 1.006 115 L HN 0.112 nan 8.230 nan 0.000 0.454 116 A N 0.671 123.512 122.820 0.034 0.000 2.540 116 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 116 A C 0.100 177.715 177.584 0.051 0.000 1.061 116 A CA 0.313 52.388 52.037 0.063 0.000 0.758 116 A CB 0.164 19.225 19.000 0.102 0.000 0.991 116 A HN 0.221 nan 8.150 nan 0.000 0.502 117 Q N 1.565 121.394 119.800 0.048 0.000 2.387 117 Q HA 0.337 4.677 4.340 -0.000 0.000 0.273 117 Q C -1.978 174.045 176.000 0.038 0.000 1.089 117 Q CA -1.975 53.851 55.803 0.037 0.000 0.824 117 Q CB 1.348 30.102 28.738 0.027 0.000 1.367 117 Q HN 0.412 nan 8.270 nan 0.000 0.443 118 P HA -0.163 nan 4.420 nan 0.000 0.217 118 P C 0.857 178.171 177.300 0.023 0.000 1.151 118 P CA 1.686 64.804 63.100 0.030 0.000 0.849 118 P CB 0.228 31.943 31.700 0.025 0.000 0.787 119 G N -1.667 107.145 108.800 0.021 0.000 3.088 119 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.212 119 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.212 119 G C 0.048 174.960 174.900 0.021 0.000 1.173 119 G CA -0.134 44.977 45.100 0.018 0.000 0.779 119 G HN 0.170 nan 8.290 nan 0.000 0.540 120 D N 0.403 120.821 120.400 0.029 0.000 2.400 120 D HA 0.341 4.981 4.640 -0.000 0.000 0.238 120 D C 0.122 176.440 176.300 0.030 0.000 1.157 120 D CA 0.724 54.748 54.000 0.039 0.000 0.889 120 D CB 1.435 42.273 40.800 0.063 0.000 1.199 120 D HN 0.047 nan 8.370 nan 0.000 0.436 121 S N 1.117 116.840 115.700 0.037 0.000 2.614 121 S HA 0.358 4.828 4.470 -0.000 0.000 0.259 121 S C -2.695 171.931 174.600 0.044 0.000 1.118 121 S CA -1.132 57.084 58.200 0.027 0.000 1.065 121 S CB 0.669 63.881 63.200 0.021 0.000 1.121 121 S HN 0.234 nan 8.310 nan 0.000 0.458 122 P HA 0.422 nan 4.420 nan 0.000 0.274 122 P C -0.940 176.364 177.300 0.007 0.000 1.256 122 P CA -0.632 62.460 63.100 -0.014 0.000 0.795 122 P CB 0.513 32.166 31.700 -0.079 0.000 1.038 123 R N 0.459 120.913 120.500 -0.077 0.000 2.437 123 R HA 0.448 4.787 4.340 -0.000 0.000 0.310 123 R C -1.096 175.131 176.300 -0.122 0.000 0.955 123 R CA -0.541 55.551 56.100 -0.013 0.000 0.851 123 R CB 0.404 30.694 30.300 -0.016 0.000 1.161 123 R HN 0.210 nan 8.270 nan 0.000 0.446 124 F N 3.235 123.152 119.950 -0.054 0.000 2.394 124 F HA 0.275 4.802 4.527 -0.000 0.000 0.340 124 F C 0.349 176.118 175.800 -0.050 0.000 1.105 124 F CA 0.186 58.138 58.000 -0.080 0.000 1.124 124 F CB 1.631 40.563 39.000 -0.115 0.000 1.145 124 F HN 0.502 nan 8.300 nan 0.000 0.505 125 Q N 2.008 121.848 119.800 0.068 0.000 2.379 125 Q HA 0.842 5.181 4.340 -0.000 0.000 0.278 125 Q C -1.918 174.104 176.000 0.037 0.000 1.068 125 Q CA -1.392 54.455 55.803 0.072 0.000 0.816 125 Q CB 2.151 30.888 28.738 -0.002 0.000 1.387 125 Q HN 0.692 nan 8.270 nan 0.000 0.413 126 A N 1.940 124.817 122.820 0.094 0.000 2.290 126 A HA 0.700 5.020 4.320 -0.000 0.000 0.310 126 A C -0.756 176.875 177.584 0.078 0.000 1.202 126 A CA -0.580 51.464 52.037 0.012 0.000 0.837 126 A CB 1.175 20.266 19.000 0.152 0.000 1.139 126 A HN 0.495 nan 8.150 nan 0.000 0.509 127 V N 2.999 122.848 119.914 -0.108 0.000 2.709 127 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 127 V C -0.984 175.122 176.094 0.020 0.000 1.062 127 V CA -0.504 61.800 62.300 0.006 0.000 0.901 127 V CB 1.628 33.415 31.823 -0.061 0.000 1.003 127 V HN 0.835 nan 8.190 nan 0.000 0.425 128 L N 4.147 125.450 121.223 0.134 0.000 2.349 128 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 128 L C -0.118 176.786 176.870 0.057 0.000 0.996 128 L CA 0.404 55.318 54.840 0.125 0.000 0.825 128 L CB 2.092 44.234 42.059 0.138 0.000 1.243 128 L HN 0.734 nan 8.230 nan 0.000 0.412 129 T N 6.516 121.088 114.554 0.030 0.000 2.772 129 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 129 T C -0.053 174.657 174.700 0.017 0.000 0.994 129 T CA -0.072 62.045 62.100 0.028 0.000 0.951 129 T CB 0.466 69.349 68.868 0.025 0.000 0.933 129 T HN 0.388 nan 8.240 nan 0.000 0.447 130 I N 3.681 124.265 120.570 0.024 0.000 2.336 130 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 130 I C 0.514 176.661 176.117 0.050 0.000 0.991 130 I CA -0.607 60.710 61.300 0.029 0.000 1.227 130 I CB 1.092 39.121 38.000 0.049 0.000 1.366 130 I HN 0.341 nan 8.210 nan 0.000 0.466 131 R N 4.808 125.340 120.500 0.053 0.000 2.607 131 R HA 0.445 4.785 4.340 -0.000 0.000 0.278 131 R C 0.391 176.722 176.300 0.051 0.000 1.637 131 R CA -0.178 55.951 56.100 0.049 0.000 1.325 131 R CB 1.518 31.843 30.300 0.041 0.000 1.211 131 R HN 0.972 nan 8.270 nan 0.000 0.565 132 G N 1.374 110.205 108.800 0.052 0.000 2.557 132 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.292 132 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.292 132 G C 0.622 175.553 174.900 0.051 0.000 1.162 132 G CA 0.006 45.133 45.100 0.046 0.000 0.964 132 G HN 0.641 nan 8.290 nan 0.000 0.541 133 G N 0.778 109.605 108.800 0.045 0.000 3.448 133 G HA2 0.513 4.473 3.960 -0.000 0.000 0.261 133 G HA3 0.513 4.473 3.960 -0.000 0.000 0.261 133 G C 0.291 175.227 174.900 0.060 0.000 1.173 133 G CA 1.322 46.449 45.100 0.045 0.000 0.835 133 G HN 0.810 nan 8.290 nan 0.000 0.534 134 E N -0.536 119.711 120.200 0.077 0.000 2.416 134 E HA 0.467 4.817 4.350 -0.000 0.000 0.280 134 E C -1.331 175.331 176.600 0.105 0.000 1.055 134 E CA -0.546 55.913 56.400 0.099 0.000 0.825 134 E CB 1.867 31.615 29.700 0.081 0.000 1.312 134 E HN 0.201 nan 8.360 nan 0.000 0.452 135 S N -0.136 115.642 115.700 0.131 0.000 2.588 135 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 135 S C -1.261 173.425 174.600 0.144 0.000 1.130 135 S CA -0.702 57.550 58.200 0.086 0.000 0.855 135 S CB 1.760 64.934 63.200 -0.042 0.000 1.116 135 S HN 0.201 nan 8.310 nan 0.000 0.472 136 V N 2.324 122.304 119.914 0.109 0.000 2.444 136 V HA 0.565 4.685 4.120 -0.000 0.000 0.294 136 V C -1.111 175.075 176.094 0.153 0.000 1.022 136 V CA -0.569 61.826 62.300 0.159 0.000 0.850 136 V CB 1.056 32.939 31.823 0.101 0.000 0.992 136 V HN 0.866 nan 8.190 nan 0.000 0.426 137 F N 6.374 126.362 119.950 0.065 0.000 2.420 137 F HA 0.737 5.264 4.527 -0.000 0.000 0.342 137 F C 0.097 175.957 175.800 0.100 0.000 1.113 137 F CA -0.556 57.441 58.000 -0.004 0.000 1.059 137 F CB 1.007 39.894 39.000 -0.189 0.000 1.128 137 F HN 0.582 nan 8.300 nan 0.000 0.475 138 K N 5.825 125.772 120.400 -0.755 0.000 2.508 138 K HA 0.691 5.010 4.320 -0.000 0.000 0.260 138 K C -1.971 174.204 176.600 -0.709 0.000 0.949 138 K CA -0.893 55.070 56.287 -0.540 0.000 0.834 138 K CB 2.335 34.714 32.500 -0.201 0.000 1.365 138 K HN 0.640 nan 8.250 nan 0.000 0.437 139 I N 2.394 122.753 120.570 -0.351 0.000 2.389 139 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 139 I C -0.408 175.696 176.117 -0.020 0.000 0.999 139 I CA -1.031 60.167 61.300 -0.169 0.000 1.129 139 I CB 1.994 39.973 38.000 -0.035 0.000 1.288 139 I HN 0.578 nan 8.210 nan 0.000 0.444 140 V N 2.636 122.519 119.914 -0.051 0.000 3.019 140 V HA 0.679 4.799 4.120 -0.000 0.000 0.317 140 V C -0.561 175.394 176.094 -0.232 0.000 1.094 140 V CA -0.652 61.612 62.300 -0.059 0.000 1.000 140 V CB 1.885 33.645 31.823 -0.105 0.000 1.060 140 V HN 0.848 nan 8.190 nan 0.000 0.443 141 E N 1.958 121.979 120.200 -0.298 0.000 2.199 141 E HA 0.634 4.984 4.350 -0.000 0.000 0.269 141 E C -1.545 174.865 176.600 -0.317 0.000 0.899 141 E CA -0.898 55.120 56.400 -0.637 0.000 0.772 141 E CB 2.139 31.371 29.700 -0.780 0.000 1.155 141 E HN 0.762 nan 8.360 nan 0.000 0.408 142 I N 4.588 124.988 120.570 -0.283 0.000 2.355 142 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 142 I C -0.322 175.717 176.117 -0.130 0.000 0.999 142 I CA -0.697 60.501 61.300 -0.171 0.000 1.163 142 I CB 0.963 38.877 38.000 -0.142 0.000 1.316 142 I HN 0.613 nan 8.210 nan 0.000 0.454 143 N N 4.052 122.701 118.700 -0.084 0.000 2.906 143 N HA 0.232 4.972 4.740 -0.000 0.000 0.327 143 N C 0.527 176.047 175.510 0.016 0.000 1.344 143 N CA -0.772 52.263 53.050 -0.026 0.000 0.823 143 N CB 0.258 38.748 38.487 0.006 0.000 1.351 143 N HN 0.497 nan 8.380 nan 0.000 0.604 144 D N -1.388 119.043 120.400 0.052 0.000 2.263 144 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 144 D C 0.834 177.223 176.300 0.148 0.000 0.971 144 D CA 1.012 55.055 54.000 0.071 0.000 0.867 144 D CB -0.169 40.665 40.800 0.057 0.000 0.929 144 D HN 0.383 nan 8.370 nan 0.000 0.492 145 F N 2.147 122.079 119.950 -0.030 0.000 2.343 145 F HA 0.231 4.758 4.527 -0.000 0.000 0.286 145 F C 0.642 176.422 175.800 -0.034 0.000 1.057 145 F CA 0.401 58.385 58.000 -0.028 0.000 1.365 145 F CB 0.251 39.236 39.000 -0.025 0.000 1.114 145 F HN -0.037 nan 8.300 nan 0.000 0.545 146 K N -0.181 120.109 120.400 -0.184 0.000 2.617 146 K HA 0.254 4.574 4.320 -0.000 0.000 0.293 146 K C -1.484 174.993 176.600 -0.206 0.000 1.034 146 K CA -0.941 55.133 56.287 -0.355 0.000 0.884 146 K CB 1.542 33.621 32.500 -0.702 0.000 1.541 146 K HN 0.099 nan 8.250 nan 0.000 0.409 147 Q N 1.959 121.638 119.800 -0.201 0.000 2.271 147 Q HA 0.548 4.888 4.340 -0.000 0.000 0.258 147 Q C -1.161 174.746 176.000 -0.155 0.000 0.936 147 Q CA -0.927 54.779 55.803 -0.161 0.000 0.909 147 Q CB 1.123 29.775 28.738 -0.143 0.000 1.253 147 Q HN 0.625 nan 8.270 nan 0.000 0.440 148 L N 1.992 123.140 121.223 -0.126 0.000 2.431 148 L HA 0.797 5.137 4.340 -0.000 0.000 0.266 148 L C -2.858 173.976 176.870 -0.061 0.000 0.978 148 L CA -2.463 52.311 54.840 -0.109 0.000 0.822 148 L CB 2.422 44.408 42.059 -0.122 0.000 1.310 148 L HN 0.504 nan 8.230 nan 0.000 0.409 149 P HA 0.250 nan 4.420 nan 0.000 0.281 149 P C -0.448 176.855 177.300 0.004 0.000 1.252 149 P CA -0.038 63.058 63.100 -0.007 0.000 0.778 149 P CB 0.991 32.675 31.700 -0.026 0.000 0.895 150 H N 1.844 120.918 119.070 0.006 0.000 2.451 150 H HA 0.192 4.748 4.556 -0.000 0.000 0.294 150 H C 0.427 175.803 175.328 0.080 0.000 1.028 150 H CA 0.591 56.679 56.048 0.067 0.000 1.349 150 H CB 0.743 30.593 29.762 0.147 0.000 1.444 150 H HN 0.281 nan 8.280 nan 0.000 0.538 151 I N 0.662 121.343 120.570 0.184 0.000 2.656 151 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 151 I C -1.074 175.109 176.117 0.111 0.000 1.144 151 I CA -0.257 61.145 61.300 0.169 0.000 1.038 151 I CB 2.408 40.545 38.000 0.230 0.000 1.244 151 I HN -0.182 nan 8.210 nan 0.000 0.420 152 T N 7.605 122.241 114.554 0.137 0.000 2.879 152 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 152 T C -0.946 173.882 174.700 0.214 0.000 0.993 152 T CA -0.446 61.729 62.100 0.125 0.000 0.975 152 T CB 1.036 69.947 68.868 0.072 0.000 0.981 152 T HN 0.395 nan 8.240 nan 0.000 0.439 153 L N 1.941 123.352 121.223 0.315 0.000 2.422 153 L HA 0.820 5.160 4.340 -0.000 0.000 0.264 153 L C -0.255 176.876 176.870 0.434 0.000 0.984 153 L CA -1.348 53.725 54.840 0.389 0.000 0.819 153 L CB 2.022 44.424 42.059 0.572 0.000 1.330 153 L HN 0.712 nan 8.230 nan 0.000 0.410 154 A N 2.393 125.369 122.820 0.260 0.000 2.260 154 A HA 0.784 5.104 4.320 -0.000 0.000 0.308 154 A C -1.147 176.543 177.584 0.177 0.000 1.254 154 A CA -0.133 52.046 52.037 0.237 0.000 0.874 154 A CB 0.092 19.164 19.000 0.120 0.000 1.153 154 A HN 0.433 nan 8.150 nan 0.000 0.527 155 F N 1.315 121.312 119.950 0.078 0.000 2.507 155 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 155 F C 0.937 176.776 175.800 0.065 0.000 1.068 155 F CA -0.377 57.658 58.000 0.059 0.000 0.965 155 F CB 1.878 40.900 39.000 0.037 0.000 1.192 155 F HN 0.534 nan 8.300 nan 0.000 0.476 156 R N 1.652 122.264 120.500 0.188 0.000 2.787 156 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 156 R C -2.672 173.692 176.300 0.107 0.000 0.993 156 R CA -1.919 54.254 56.100 0.122 0.000 0.993 156 R CB 1.401 31.728 30.300 0.046 0.000 1.155 156 R HN 0.250 nan 8.270 nan 0.000 0.486 157 P HA 0.187 nan 4.420 nan 0.000 0.274 157 P C 0.017 177.263 177.300 -0.089 0.000 1.231 157 P CA 0.264 63.294 63.100 -0.117 0.000 0.790 157 P CB 0.849 32.498 31.700 -0.085 0.000 0.951 158 G N 1.563 110.280 108.800 -0.137 0.000 2.610 158 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.304 158 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.304 158 G C -0.781 174.126 174.900 0.010 0.000 1.309 158 G CA -0.798 44.276 45.100 -0.044 0.000 0.906 158 G HN 0.552 nan 8.290 nan 0.000 0.521 159 N N 0.000 118.691 118.700 -0.016 0.000 1.763 159 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 159 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 159 N CB 0.000 38.400 38.487 -0.145 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667