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 1mqt_1_B DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVRSIT LGNSTITTQE CANVVVGYGV WPAYLKDEEA TAEDQPTQPD DATA SEQUENCE VATCRFYTLE SVMWQQGSPG WWWKFPDALS NMGLFGQNMQ YHYLGRAGYT DATA SEQUENCE IHVQCNASKF HQGCLLVVCV PEAEMGCATL ANKPDPKSLS KGEIASTFES DATA SEQUENCE QNSTGETAVQ ANVINAGMGV GVGNLTIFPH QWINLRTNNS ATIVMPYINS DATA SEQUENCE VPMDNMFRHN NFTLMVIPFA PLSYSAGATT YVPITVTVAP MCAEYNGLRL DATA SEQUENCE AGKQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.961 174.900 0.101 0.000 0.946 8 G CA 0.000 45.106 45.100 0.011 0.000 0.502 9 Y N -1.317 118.983 120.300 0.000 0.000 2.779 9 Y HA 0.863 5.413 4.550 -0.000 0.000 0.340 9 Y C -1.123 174.778 175.900 0.003 0.000 1.252 9 Y CA -1.506 56.594 58.100 0.001 0.000 1.072 9 Y CB 1.225 39.685 38.460 0.000 0.000 1.343 9 Y HN 0.688 nan 8.280 nan 0.000 0.450 10 S N 0.431 116.349 115.700 0.362 0.000 2.572 10 S HA 0.308 4.778 4.470 -0.000 0.000 0.274 10 S C -1.165 173.608 174.600 0.288 0.000 1.150 10 S CA -0.607 57.738 58.200 0.241 0.000 0.944 10 S CB 0.780 64.036 63.200 0.094 0.000 1.071 10 S HN 0.723 nan 8.310 nan 0.000 0.479 11 D N 3.771 124.321 120.400 0.250 0.000 2.396 11 D HA 0.065 4.705 4.640 -0.000 0.000 0.255 11 D C 1.006 177.357 176.300 0.085 0.000 1.224 11 D CA -0.032 54.049 54.000 0.134 0.000 0.894 11 D CB 0.169 41.040 40.800 0.118 0.000 0.939 11 D HN 0.313 nan 8.370 nan 0.000 0.506 12 R N -0.135 120.419 120.500 0.090 0.000 2.243 12 R HA 0.130 4.470 4.340 -0.000 0.000 0.193 12 R C 0.937 177.273 176.300 0.060 0.000 0.933 12 R CA -0.017 56.123 56.100 0.067 0.000 1.105 12 R CB -0.112 30.225 30.300 0.062 0.000 1.169 12 R HN 0.027 nan 8.270 nan 0.000 0.599 13 V N 2.774 122.731 119.914 0.071 0.000 3.209 13 V HA -0.018 4.102 4.120 -0.000 0.000 0.305 13 V C 0.200 176.314 176.094 0.033 0.000 1.127 13 V CA 0.371 62.705 62.300 0.057 0.000 1.235 13 V CB 0.090 31.963 31.823 0.084 0.000 0.987 13 V HN 0.312 nan 8.190 nan 0.000 0.499 14 R N 1.367 121.875 120.500 0.013 0.000 4.287 14 R HA 0.364 4.704 4.340 -0.000 0.000 0.240 14 R C -1.334 174.948 176.300 -0.030 0.000 1.008 14 R CA 0.109 56.203 56.100 -0.009 0.000 1.248 14 R CB 1.116 31.411 30.300 -0.009 0.000 1.227 14 R HN 0.765 nan 8.270 nan 0.000 0.590 15 S N 4.529 120.211 115.700 -0.030 0.000 2.774 15 S HA 0.673 5.143 4.470 -0.000 0.000 0.297 15 S C -1.321 173.264 174.600 -0.025 0.000 1.143 15 S CA -0.538 57.639 58.200 -0.038 0.000 1.090 15 S CB 0.383 63.570 63.200 -0.021 0.000 1.019 15 S HN 0.401 nan 8.310 nan 0.000 0.482 16 I N 3.976 124.521 120.570 -0.042 0.000 2.404 16 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 16 I C 0.099 176.269 176.117 0.089 0.000 0.992 16 I CA 0.130 61.450 61.300 0.033 0.000 1.149 16 I CB 1.982 40.013 38.000 0.052 0.000 1.315 16 I HN 0.491 nan 8.210 nan 0.000 0.446 17 T N 7.488 122.116 114.554 0.124 0.000 2.881 17 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 17 T C -0.686 174.088 174.700 0.124 0.000 1.000 17 T CA -0.476 61.704 62.100 0.133 0.000 0.978 17 T CB 1.016 69.921 68.868 0.063 0.000 0.997 17 T HN 0.256 nan 8.240 nan 0.000 0.443 18 L N 3.000 124.303 121.223 0.134 0.000 2.504 18 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 18 L C 0.874 177.750 176.870 0.010 0.000 0.975 18 L CA -0.696 54.155 54.840 0.017 0.000 0.864 18 L CB 1.181 43.151 42.059 -0.149 0.000 1.212 18 L HN 0.974 nan 8.230 nan 0.000 0.416 19 G N 3.211 112.017 108.800 0.011 0.000 2.523 19 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.271 19 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.271 19 G C 0.374 175.285 174.900 0.018 0.000 1.146 19 G CA 0.502 45.607 45.100 0.007 0.000 0.961 19 G HN 0.838 nan 8.290 nan 0.000 0.549 20 N N 0.889 119.594 118.700 0.008 0.000 2.336 20 N HA 0.279 5.019 4.740 -0.000 0.000 0.189 20 N C 0.755 176.278 175.510 0.021 0.000 1.113 20 N CA 0.644 53.701 53.050 0.011 0.000 0.858 20 N CB 0.345 38.834 38.487 0.003 0.000 0.970 20 N HN 0.808 nan 8.380 nan 0.000 0.471 21 S N 0.323 116.056 115.700 0.054 0.000 2.565 21 S HA 0.556 5.026 4.470 -0.000 0.000 0.290 21 S C -0.364 174.307 174.600 0.118 0.000 1.150 21 S CA -0.463 57.798 58.200 0.102 0.000 1.058 21 S CB 2.011 65.350 63.200 0.231 0.000 1.032 21 S HN 0.012 nan 8.310 nan 0.000 0.510 22 T N 2.617 117.170 114.554 -0.001 0.000 2.971 22 T HA 0.482 4.832 4.350 -0.000 0.000 0.304 22 T C -1.023 173.547 174.700 -0.216 0.000 1.038 22 T CA -0.580 61.485 62.100 -0.058 0.000 1.007 22 T CB 0.948 69.797 68.868 -0.032 0.000 1.055 22 T HN 0.563 nan 8.240 nan 0.000 0.451 23 I N 3.619 124.012 120.570 -0.296 0.000 2.441 23 I HA 0.531 4.701 4.170 -0.000 0.000 0.295 23 I C 0.610 176.591 176.117 -0.226 0.000 0.994 23 I CA -0.635 60.431 61.300 -0.391 0.000 1.144 23 I CB 1.777 39.346 38.000 -0.717 0.000 1.314 23 I HN 0.821 nan 8.210 nan 0.000 0.445 24 T N 1.050 115.508 114.554 -0.159 0.000 2.863 24 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 24 T C -0.315 174.361 174.700 -0.040 0.000 1.009 24 T CA -0.692 61.359 62.100 -0.081 0.000 0.989 24 T CB 1.711 70.552 68.868 -0.044 0.000 1.004 24 T HN 0.520 nan 8.240 nan 0.000 0.455 25 T N 2.933 117.478 114.554 -0.015 0.000 2.934 25 T HA 0.303 4.654 4.350 -0.000 0.000 0.328 25 T C 0.872 175.593 174.700 0.035 0.000 1.068 25 T CA -0.781 61.339 62.100 0.033 0.000 1.018 25 T CB 1.530 70.422 68.868 0.040 0.000 1.009 25 T HN 0.623 nan 8.240 nan 0.000 0.471 26 Q N 1.480 121.303 119.800 0.038 0.000 2.432 26 Q HA 0.109 4.449 4.340 -0.000 0.000 0.205 26 Q C 0.030 176.056 176.000 0.043 0.000 0.945 26 Q CA 0.803 56.628 55.803 0.036 0.000 0.924 26 Q CB 0.652 29.407 28.738 0.028 0.000 1.016 26 Q HN 0.688 nan 8.270 nan 0.000 0.503 27 E N 0.290 120.520 120.200 0.050 0.000 2.378 27 E HA 0.237 4.587 4.350 -0.000 0.000 0.282 27 E C -1.206 175.431 176.600 0.062 0.000 0.910 27 E CA -0.354 56.078 56.400 0.053 0.000 0.816 27 E CB 1.418 31.148 29.700 0.050 0.000 1.359 27 E HN 0.209 nan 8.360 nan 0.000 0.397 28 C N 0.088 119.424 119.300 0.061 0.000 3.340 28 C HA 0.938 5.398 4.460 -0.000 0.000 0.333 28 C C 0.903 175.926 174.990 0.055 0.000 1.464 28 C CA -0.067 58.989 59.018 0.063 0.000 1.337 28 C CB 0.941 28.719 27.740 0.063 0.000 1.740 28 C HN 0.788 nan 8.230 nan 0.000 0.450 29 A N 1.140 123.990 122.820 0.050 0.000 2.383 29 A HA 0.531 4.851 4.320 -0.000 0.000 0.225 29 A C 0.770 178.374 177.584 0.032 0.000 1.946 29 A CA 0.539 52.601 52.037 0.042 0.000 0.739 29 A CB -0.493 18.530 19.000 0.039 0.000 1.405 29 A HN 0.966 nan 8.150 nan 0.000 0.548 30 N N -2.872 115.841 118.700 0.022 0.000 3.614 30 N HA 0.544 5.284 4.740 -0.000 0.000 0.341 30 N C -1.973 173.545 175.510 0.014 0.000 1.567 30 N CA -0.487 52.572 53.050 0.015 0.000 0.641 30 N CB 1.860 40.350 38.487 0.006 0.000 2.734 30 N HN 0.121 nan 8.380 nan 0.000 0.604 31 V N 1.890 121.810 119.914 0.010 0.000 2.532 31 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 31 V C -0.499 175.585 176.094 -0.017 0.000 1.036 31 V CA -0.734 61.571 62.300 0.007 0.000 0.876 31 V CB 1.469 33.317 31.823 0.040 0.000 1.012 31 V HN 0.271 nan 8.190 nan 0.000 0.432 32 V N 5.338 125.216 119.914 -0.061 0.000 2.637 32 V HA 0.260 4.380 4.120 -0.000 0.000 0.296 32 V C 0.128 176.155 176.094 -0.111 0.000 1.046 32 V CA -0.010 62.232 62.300 -0.097 0.000 1.066 32 V CB 1.724 33.455 31.823 -0.153 0.000 0.968 32 V HN 0.644 nan 8.190 nan 0.000 0.483 33 V N 5.795 125.652 119.914 -0.094 0.000 2.326 33 V HA 0.563 4.683 4.120 -0.000 0.000 0.281 33 V C 1.111 177.124 176.094 -0.135 0.000 1.015 33 V CA 0.234 62.465 62.300 -0.116 0.000 0.823 33 V CB 0.392 32.232 31.823 0.028 0.000 1.009 33 V HN 1.136 nan 8.190 nan 0.000 0.436 34 G N 4.036 112.718 108.800 -0.196 0.000 2.607 34 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.664 34 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.664 34 G C 0.225 174.991 174.900 -0.224 0.000 1.264 34 G CA 1.228 46.224 45.100 -0.173 0.000 0.906 34 G HN 0.747 nan 8.290 nan 0.000 0.599 35 Y N 1.914 122.189 120.300 -0.041 0.000 2.867 35 Y HA 0.432 4.982 4.550 -0.000 0.000 0.351 35 Y C 1.802 177.704 175.900 0.004 0.000 1.046 35 Y CA 0.758 58.852 58.100 -0.011 0.000 1.520 35 Y CB 0.286 38.742 38.460 -0.008 0.000 1.337 35 Y HN 1.167 nan 8.280 nan 0.000 0.525 36 G N -0.668 108.175 108.800 0.072 0.000 2.225 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 36 G C -0.057 174.915 174.900 0.119 0.000 0.988 36 G CA 0.133 45.285 45.100 0.085 0.000 0.625 36 G HN 0.158 nan 8.290 nan 0.000 0.527 37 V N 1.862 121.848 119.914 0.121 0.000 2.432 37 V HA 0.460 4.580 4.120 -0.000 0.000 0.271 37 V C 0.436 176.602 176.094 0.121 0.000 1.046 37 V CA -0.693 61.682 62.300 0.125 0.000 0.945 37 V CB 1.288 33.170 31.823 0.098 0.000 0.992 37 V HN 0.308 nan 8.190 nan 0.000 0.471 38 W N 8.230 129.523 121.300 -0.012 0.000 2.351 38 W HA 0.398 5.058 4.660 0.000 0.000 0.311 38 W C -2.100 174.391 176.519 -0.046 0.000 1.168 38 W CA -2.411 54.913 57.345 -0.035 0.000 1.200 38 W CB 1.618 31.055 29.460 -0.040 0.000 1.221 38 W HN 0.425 nan 8.180 nan 0.000 0.519 39 P HA 0.242 nan 4.420 nan 0.000 0.266 39 P C -1.090 176.226 177.300 0.027 0.000 1.193 39 P CA 0.347 63.384 63.100 -0.104 0.000 0.770 39 P CB 1.174 32.705 31.700 -0.282 0.000 0.836 40 A N 1.911 124.701 122.820 -0.049 0.000 2.597 40 A HA 0.441 4.761 4.320 -0.000 0.000 0.292 40 A C -1.409 176.122 177.584 -0.088 0.000 1.057 40 A CA -0.765 51.226 52.037 -0.077 0.000 0.674 40 A CB 0.326 19.349 19.000 0.038 0.000 1.278 40 A HN 0.330 nan 8.150 nan 0.000 0.416 41 Y N 0.465 120.757 120.300 -0.013 0.000 2.712 41 Y HA 0.267 4.817 4.550 -0.000 0.000 0.333 41 Y C 0.966 176.844 175.900 -0.037 0.000 1.225 41 Y CA 0.335 58.409 58.100 -0.043 0.000 1.499 41 Y CB 0.368 38.807 38.460 -0.035 0.000 1.288 41 Y HN 0.633 nan 8.280 nan 0.000 0.575 42 L N 5.085 126.387 121.223 0.132 0.000 2.584 42 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 42 L C -0.178 176.721 176.870 0.049 0.000 1.195 42 L CA -0.134 54.738 54.840 0.053 0.000 0.920 42 L CB -0.186 41.872 42.059 -0.002 0.000 1.173 42 L HN 0.525 nan 8.230 nan 0.000 0.489 43 K N 4.376 124.803 120.400 0.045 0.000 2.202 43 K HA 0.108 4.428 4.320 -0.000 0.000 0.264 43 K C 0.577 177.190 176.600 0.021 0.000 1.010 43 K CA -0.427 55.880 56.287 0.034 0.000 0.940 43 K CB 0.498 33.019 32.500 0.035 0.000 0.983 43 K HN 0.578 nan 8.250 nan 0.000 0.475 44 D N 2.170 122.579 120.400 0.015 0.000 2.265 44 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 44 D C 0.888 177.197 176.300 0.015 0.000 0.977 44 D CA 1.413 55.420 54.000 0.011 0.000 0.871 44 D CB 0.168 40.972 40.800 0.007 0.000 0.925 44 D HN 0.516 nan 8.370 nan 0.000 0.485 45 E N 0.587 120.798 120.200 0.018 0.000 2.299 45 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 45 E C 1.330 177.943 176.600 0.023 0.000 0.998 45 E CA 0.491 56.903 56.400 0.019 0.000 0.851 45 E CB 0.073 29.785 29.700 0.019 0.000 0.795 45 E HN 0.359 nan 8.360 nan 0.000 0.492 46 E N 0.078 120.294 120.200 0.026 0.000 2.498 46 E HA 0.285 4.635 4.350 -0.000 0.000 0.203 46 E C -0.052 176.567 176.600 0.031 0.000 1.013 46 E CA -0.200 56.218 56.400 0.031 0.000 0.927 46 E CB 0.896 30.619 29.700 0.039 0.000 1.012 46 E HN 0.105 nan 8.360 nan 0.000 0.482 47 A N 0.489 123.324 122.820 0.024 0.000 2.279 47 A HA 0.430 4.750 4.320 -0.000 0.000 0.303 47 A C 0.779 178.378 177.584 0.025 0.000 1.108 47 A CA -0.266 51.784 52.037 0.021 0.000 0.830 47 A CB 0.998 20.006 19.000 0.013 0.000 1.106 47 A HN 0.009 nan 8.150 nan 0.000 0.493 48 T N 0.509 115.080 114.554 0.028 0.000 3.125 48 T HA 0.332 4.682 4.350 -0.000 0.000 0.252 48 T C 1.022 175.745 174.700 0.040 0.000 0.981 48 T CA 0.639 62.761 62.100 0.035 0.000 1.069 48 T CB -0.343 68.551 68.868 0.043 0.000 1.091 48 T HN 1.097 nan 8.240 nan 0.000 0.460 49 A N 2.214 125.059 122.820 0.042 0.000 2.545 49 A HA 0.161 4.481 4.320 -0.000 0.000 0.253 49 A C 0.877 178.485 177.584 0.040 0.000 1.074 49 A CA 0.076 52.145 52.037 0.053 0.000 0.760 49 A CB -0.048 18.985 19.000 0.056 0.000 1.005 49 A HN 0.516 nan 8.150 nan 0.000 0.506 50 E N 1.430 121.656 120.200 0.042 0.000 2.371 50 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 50 E C 0.030 176.648 176.600 0.029 0.000 1.012 50 E CA 0.288 56.706 56.400 0.031 0.000 0.860 50 E CB 0.100 29.817 29.700 0.028 0.000 0.811 50 E HN 0.930 nan 8.360 nan 0.000 0.502 51 D N 1.307 121.731 120.400 0.040 0.000 2.362 51 D HA -0.070 4.570 4.640 -0.000 0.000 0.242 51 D C -0.029 176.292 176.300 0.034 0.000 1.132 51 D CA -0.248 53.776 54.000 0.039 0.000 0.907 51 D CB 0.816 41.649 40.800 0.055 0.000 1.195 51 D HN -0.131 nan 8.370 nan 0.000 0.429 52 Q N 0.965 120.781 119.800 0.026 0.000 2.313 52 Q HA 0.222 4.562 4.340 -0.000 0.000 0.266 52 Q C -2.069 173.950 176.000 0.032 0.000 0.989 52 Q CA -1.292 54.520 55.803 0.015 0.000 0.890 52 Q CB 0.785 29.527 28.738 0.006 0.000 1.200 52 Q HN 0.337 nan 8.270 nan 0.000 0.396 53 P HA 0.158 nan 4.420 nan 0.000 0.276 53 P C -1.096 176.219 177.300 0.024 0.000 1.252 53 P CA -0.422 62.694 63.100 0.026 0.000 0.802 53 P CB 1.204 32.887 31.700 -0.029 0.000 1.035 54 T N 1.722 116.322 114.554 0.077 0.000 2.829 54 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 54 T C -0.057 174.687 174.700 0.073 0.000 0.990 54 T CA -0.444 61.707 62.100 0.085 0.000 1.028 54 T CB 0.657 69.611 68.868 0.144 0.000 0.951 54 T HN 0.323 nan 8.240 nan 0.000 0.460 55 Q N 2.603 122.420 119.800 0.029 0.000 2.907 55 Q HA 0.211 4.551 4.340 -0.000 0.000 0.262 55 Q C -1.962 174.106 176.000 0.112 0.000 0.997 55 Q CA -1.829 53.999 55.803 0.041 0.000 0.797 55 Q CB 1.218 29.853 28.738 -0.172 0.000 1.228 55 Q HN 0.409 nan 8.270 nan 0.000 0.466 56 P HA -0.270 nan 4.420 nan 0.000 0.218 56 P C 0.265 177.651 177.300 0.143 0.000 1.154 56 P CA 1.883 65.074 63.100 0.152 0.000 0.872 56 P CB 0.276 32.100 31.700 0.207 0.000 0.790 57 D N -3.014 117.492 120.400 0.177 0.000 4.235 57 D HA -0.227 4.413 4.640 -0.000 0.000 0.139 57 D C 1.238 177.608 176.300 0.117 0.000 0.834 57 D CA 1.861 55.951 54.000 0.151 0.000 1.081 57 D CB -1.360 39.513 40.800 0.122 0.000 0.567 57 D HN -0.139 nan 8.370 nan 0.000 0.575 58 V N 0.573 120.538 119.914 0.085 0.000 2.317 58 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 58 V C 2.632 178.772 176.094 0.078 0.000 1.065 58 V CA 3.606 65.943 62.300 0.062 0.000 1.049 58 V CB -1.204 30.648 31.823 0.047 0.000 0.651 58 V HN 0.643 nan 8.190 nan 0.000 0.450 59 A N -1.897 120.984 122.820 0.102 0.000 2.070 59 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 59 A C 2.360 180.069 177.584 0.208 0.000 1.159 59 A CA 2.516 54.630 52.037 0.127 0.000 0.656 59 A CB -0.407 18.661 19.000 0.113 0.000 0.800 59 A HN 0.509 nan 8.150 nan 0.000 0.453 60 T N -2.705 111.995 114.554 0.243 0.000 3.028 60 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 60 T C 0.339 175.247 174.700 0.346 0.000 0.979 60 T CA 0.517 62.858 62.100 0.401 0.000 1.004 60 T CB -0.081 69.070 68.868 0.472 0.000 1.120 60 T HN 0.319 nan 8.240 nan 0.000 0.482 61 C N 5.551 124.959 119.300 0.179 0.000 2.518 61 C HA 0.564 5.024 4.460 -0.000 0.000 0.456 61 C C 0.781 175.727 174.990 -0.072 0.000 1.016 61 C CA -0.826 58.215 59.018 0.038 0.000 1.210 61 C CB -2.475 25.266 27.740 0.002 0.000 1.542 61 C HN 0.523 nan 8.230 nan 0.000 0.545 62 R N -0.351 120.064 120.500 -0.141 0.000 2.906 62 R HA 0.631 4.971 4.340 -0.000 0.000 0.258 62 R C -1.456 174.559 176.300 -0.475 0.000 1.156 62 R CA -0.841 55.078 56.100 -0.302 0.000 0.996 62 R CB 0.673 30.804 30.300 -0.281 0.000 1.259 62 R HN 0.088 nan 8.270 nan 0.000 0.462 63 F N 1.562 121.327 119.950 -0.308 0.000 2.390 63 F HA 0.360 4.887 4.527 -0.000 0.000 0.361 63 F C -0.681 174.921 175.800 -0.329 0.000 1.124 63 F CA -0.178 57.685 58.000 -0.229 0.000 1.149 63 F CB 0.563 39.490 39.000 -0.121 0.000 1.160 63 F HN 0.267 nan 8.300 nan 0.000 0.501 64 Y N 1.319 121.717 120.300 0.164 0.000 2.330 64 Y HA 0.381 4.931 4.550 -0.000 0.000 0.336 64 Y C 0.511 176.471 175.900 0.100 0.000 1.036 64 Y CA -0.793 57.367 58.100 0.100 0.000 1.125 64 Y CB 1.377 39.861 38.460 0.039 0.000 1.194 64 Y HN 0.321 nan 8.280 nan 0.000 0.469 65 T N 5.694 120.360 114.554 0.188 0.000 2.874 65 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 65 T C 0.283 175.026 174.700 0.071 0.000 1.075 65 T CA -0.682 61.479 62.100 0.100 0.000 0.966 65 T CB -0.173 68.726 68.868 0.053 0.000 1.001 65 T HN 0.394 nan 8.240 nan 0.000 0.476 66 L N 1.744 122.987 121.223 0.034 0.000 2.456 66 L HA 0.198 4.538 4.340 -0.000 0.000 0.266 66 L C 1.283 178.175 176.870 0.036 0.000 1.258 66 L CA -0.363 54.489 54.840 0.020 0.000 0.823 66 L CB 0.185 42.214 42.059 -0.050 0.000 1.100 66 L HN 0.543 nan 8.230 nan 0.000 0.531 67 E N -0.061 120.183 120.200 0.074 0.000 2.392 67 E HA 0.066 4.416 4.350 -0.000 0.000 0.264 67 E C -0.495 176.154 176.600 0.082 0.000 1.024 67 E CA -0.262 56.183 56.400 0.075 0.000 0.903 67 E CB 0.851 30.600 29.700 0.082 0.000 0.963 67 E HN 0.469 nan 8.360 nan 0.000 0.432 68 S N 1.063 116.792 115.700 0.047 0.000 2.634 68 S HA 0.347 4.817 4.470 -0.000 0.000 0.261 68 S C -0.655 173.960 174.600 0.026 0.000 1.271 68 S CA -0.775 57.441 58.200 0.026 0.000 0.985 68 S CB 1.502 64.709 63.200 0.011 0.000 0.968 68 S HN 0.357 nan 8.310 nan 0.000 0.568 69 V N 2.005 121.897 119.914 -0.038 0.000 2.971 69 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 69 V C -1.511 174.548 176.094 -0.058 0.000 1.130 69 V CA -0.866 61.380 62.300 -0.089 0.000 0.964 69 V CB 2.090 33.694 31.823 -0.365 0.000 1.029 69 V HN 0.740 nan 8.190 nan 0.000 0.427 70 M N 4.942 124.589 119.600 0.079 0.000 2.157 70 M HA 0.318 4.798 4.480 -0.000 0.000 0.354 70 M C -0.746 175.761 176.300 0.344 0.000 1.170 70 M CA -0.266 55.141 55.300 0.179 0.000 1.060 70 M CB 1.149 33.866 32.600 0.194 0.000 1.615 70 M HN 0.812 nan 8.290 nan 0.000 0.460 71 W N 5.189 126.568 121.300 0.131 0.000 2.315 71 W HA 0.430 5.090 4.660 -0.000 0.000 0.316 71 W C -0.952 175.721 176.519 0.257 0.000 1.211 71 W CA -0.438 57.085 57.345 0.297 0.000 1.201 71 W CB 0.719 30.312 29.460 0.222 0.000 1.184 71 W HN 0.644 nan 8.180 nan 0.000 0.544 72 Q N 2.891 123.166 119.800 0.791 0.000 2.544 72 Q HA 0.161 4.501 4.340 -0.000 0.000 0.291 72 Q C 0.689 176.868 176.000 0.299 0.000 1.068 72 Q CA -0.872 55.136 55.803 0.343 0.000 0.785 72 Q CB 2.169 31.058 28.738 0.251 0.000 1.481 72 Q HN 0.467 nan 8.270 nan 0.000 0.430 73 Q N -0.148 119.730 119.800 0.128 0.000 2.439 73 Q HA -0.066 4.274 4.340 -0.000 0.000 0.211 73 Q C 1.218 177.291 176.000 0.121 0.000 0.978 73 Q CA 1.413 57.262 55.803 0.076 0.000 0.897 73 Q CB 0.050 28.769 28.738 -0.032 0.000 0.956 73 Q HN 0.829 nan 8.270 nan 0.000 0.483 74 G N -0.579 108.304 108.800 0.138 0.000 2.848 74 G HA2 0.018 3.978 3.960 -0.000 0.000 0.213 74 G HA3 0.018 3.978 3.960 -0.000 0.000 0.213 74 G C 0.115 175.061 174.900 0.076 0.000 1.101 74 G CA -0.349 44.804 45.100 0.089 0.000 0.778 74 G HN 0.094 nan 8.290 nan 0.000 0.536 75 S N 2.401 118.190 115.700 0.147 0.000 2.885 75 S HA 0.063 4.533 4.470 -0.000 0.000 0.334 75 S C -1.423 173.062 174.600 -0.191 0.000 1.224 75 S CA -0.202 57.981 58.200 -0.028 0.000 1.080 75 S CB 1.477 64.786 63.200 0.182 0.000 0.801 75 S HN 0.157 nan 8.310 nan 0.000 0.510 76 P HA 0.184 nan 4.420 nan 0.000 0.219 76 P C 0.768 177.877 177.300 -0.319 0.000 1.154 76 P CA 0.823 63.783 63.100 -0.232 0.000 0.826 76 P CB 0.141 31.755 31.700 -0.143 0.000 0.795 77 G N -2.852 105.578 108.800 -0.617 0.000 2.337 77 G HA2 0.300 4.260 3.960 -0.000 0.000 0.298 77 G HA3 0.300 4.260 3.960 -0.000 0.000 0.298 77 G C -2.105 172.397 174.900 -0.663 0.000 1.335 77 G CA -0.912 43.897 45.100 -0.485 0.000 0.875 77 G HN -0.093 nan 8.290 nan 0.000 0.579 78 W N -1.225 120.207 121.300 0.221 0.000 3.047 78 W HA 0.687 5.347 4.660 -0.000 0.000 0.341 78 W C -1.118 175.398 176.519 -0.004 0.000 1.225 78 W CA -0.653 56.587 57.345 -0.175 0.000 1.150 78 W CB 2.336 31.549 29.460 -0.412 0.000 1.470 78 W HN 1.039 nan 8.180 nan 0.000 0.578 79 W N 0.495 121.584 121.300 -0.351 0.000 3.248 79 W HA 0.690 5.350 4.660 -0.000 0.000 0.311 79 W C -2.484 173.883 176.519 -0.253 0.000 1.258 79 W CA -1.892 55.399 57.345 -0.089 0.000 1.191 79 W CB 0.629 29.986 29.460 -0.172 0.000 1.389 79 W HN 0.348 nan 8.180 nan 0.000 0.561 80 W N 3.848 125.380 121.300 0.387 0.000 2.968 80 W HA 0.282 4.942 4.660 0.000 0.000 0.337 80 W C -0.232 176.403 176.519 0.194 0.000 1.060 80 W CA -1.172 56.273 57.345 0.167 0.000 1.240 80 W CB 2.333 31.849 29.460 0.094 0.000 1.370 80 W HN 0.103 nan 8.180 nan 0.000 0.459 81 K N 1.686 122.248 120.400 0.269 0.000 2.276 81 K HA 0.201 4.521 4.320 -0.000 0.000 0.259 81 K C 0.227 176.690 176.600 -0.229 0.000 1.001 81 K CA -0.013 56.317 56.287 0.071 0.000 0.927 81 K CB 1.066 33.587 32.500 0.035 0.000 0.969 81 K HN 0.374 nan 8.250 nan 0.000 0.490 82 F N 1.340 121.025 119.950 -0.441 0.000 2.532 82 F HA 0.108 4.635 4.527 0.000 0.000 0.278 82 F C -0.977 174.556 175.800 -0.445 0.000 0.975 82 F CA -0.141 57.477 58.000 -0.637 0.000 1.292 82 F CB -0.637 37.507 39.000 -1.426 0.000 1.112 82 F HN 0.444 nan 8.300 nan 0.000 0.703 83 P HA -0.228 nan 4.420 nan 0.000 0.220 83 P C -0.279 176.928 177.300 -0.155 0.000 1.155 83 P CA 1.911 64.979 63.100 -0.055 0.000 0.880 83 P CB -0.145 31.521 31.700 -0.056 0.000 0.790 84 D N -2.639 117.598 120.400 -0.272 0.000 2.193 84 D HA 0.505 5.145 4.640 -0.000 0.000 0.244 84 D C 0.450 176.518 176.300 -0.386 0.000 1.064 84 D CA -0.424 53.379 54.000 -0.329 0.000 0.845 84 D CB 0.865 41.497 40.800 -0.280 0.000 1.148 84 D HN 0.085 nan 8.370 nan 0.000 0.464 85 A N 2.905 125.511 122.820 -0.358 0.000 2.614 85 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 85 A C 0.782 178.180 177.584 -0.310 0.000 2.710 85 A CA 0.132 51.930 52.037 -0.400 0.000 1.666 85 A CB -1.194 17.296 19.000 -0.851 0.000 0.202 85 A HN 0.478 nan 8.150 nan 0.000 0.542 86 L N 1.656 122.718 121.223 -0.269 0.000 2.728 86 L HA 0.145 4.485 4.340 -0.000 0.000 0.238 86 L C 2.148 179.013 176.870 -0.009 0.000 1.143 86 L CA 0.932 55.688 54.840 -0.140 0.000 0.937 86 L CB 0.437 42.416 42.059 -0.133 0.000 1.225 86 L HN 0.587 nan 8.230 nan 0.000 0.507 87 S N -1.201 114.442 115.700 -0.096 0.000 2.500 87 S HA -0.127 4.343 4.470 -0.000 0.000 0.239 87 S C 1.301 175.919 174.600 0.030 0.000 0.989 87 S CA 0.904 59.047 58.200 -0.094 0.000 0.951 87 S CB -0.197 62.880 63.200 -0.206 0.000 0.759 87 S HN 0.485 nan 8.310 nan 0.000 0.523 88 N N 0.186 118.888 118.700 0.003 0.000 2.238 88 N HA 0.249 4.989 4.740 -0.000 0.000 0.235 88 N C -0.853 174.665 175.510 0.012 0.000 1.209 88 N CA -0.052 53.014 53.050 0.026 0.000 0.879 88 N CB 0.442 38.944 38.487 0.025 0.000 1.136 88 N HN 0.345 nan 8.380 nan 0.000 0.517 89 M N 1.040 120.612 119.600 -0.047 0.000 2.055 89 M HA 0.284 4.764 4.480 -0.000 0.000 0.347 89 M C 1.308 177.572 176.300 -0.060 0.000 1.123 89 M CA -0.352 54.871 55.300 -0.128 0.000 1.035 89 M CB -0.054 32.224 32.600 -0.537 0.000 1.484 89 M HN 0.127 nan 8.290 nan 0.000 0.428 90 G N 3.700 112.580 108.800 0.134 0.000 2.582 90 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.369 90 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.369 90 G C 0.849 175.851 174.900 0.170 0.000 1.370 90 G CA 0.175 45.400 45.100 0.209 0.000 0.955 90 G HN 0.728 nan 8.290 nan 0.000 0.525 91 L N -0.040 121.312 121.223 0.217 0.000 2.549 91 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 91 L C 2.459 179.421 176.870 0.153 0.000 1.158 91 L CA 0.785 55.720 54.840 0.159 0.000 0.842 91 L CB -0.446 41.703 42.059 0.149 0.000 0.952 91 L HN 0.463 nan 8.230 nan 0.000 0.452 92 F N 1.129 121.102 119.950 0.039 0.000 2.053 92 F HA -0.025 4.502 4.527 -0.000 0.000 0.292 92 F C 2.364 178.156 175.800 -0.014 0.000 1.125 92 F CA 1.546 59.553 58.000 0.011 0.000 1.193 92 F CB -0.727 38.185 39.000 -0.147 0.000 0.996 92 F HN -0.012 nan 8.300 nan 0.000 0.470 93 G N 0.045 108.877 108.800 0.054 0.000 2.507 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 93 G C 1.497 176.402 174.900 0.009 0.000 1.119 93 G CA 0.957 46.061 45.100 0.006 0.000 0.751 93 G HN 0.361 nan 8.290 nan 0.000 0.574 94 Q N 0.640 120.454 119.800 0.023 0.000 1.965 94 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 94 Q C 2.510 178.549 176.000 0.066 0.000 0.981 94 Q CA 0.841 56.700 55.803 0.092 0.000 0.834 94 Q CB -0.782 28.030 28.738 0.123 0.000 0.900 94 Q HN 0.433 nan 8.270 nan 0.000 0.426 95 N N 0.515 119.113 118.700 -0.171 0.000 2.258 95 N HA -0.156 4.584 4.740 -0.000 0.000 0.187 95 N C 1.666 176.897 175.510 -0.465 0.000 1.012 95 N CA 0.871 53.618 53.050 -0.505 0.000 0.870 95 N CB -0.132 37.576 38.487 -1.299 0.000 0.977 95 N HN 0.266 nan 8.380 nan 0.000 0.434 96 M N 0.507 119.928 119.600 -0.299 0.000 2.419 96 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 96 M C 1.463 177.918 176.300 0.258 0.000 1.082 96 M CA 1.188 56.459 55.300 -0.049 0.000 1.119 96 M CB 0.229 32.725 32.600 -0.174 0.000 1.398 96 M HN 0.082 nan 8.290 nan 0.000 0.453 97 Q N -1.580 118.324 119.800 0.173 0.000 2.339 97 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 97 Q C 0.981 176.907 176.000 -0.123 0.000 0.925 97 Q CA 0.868 56.676 55.803 0.009 0.000 0.898 97 Q CB 0.244 28.891 28.738 -0.153 0.000 1.013 97 Q HN 0.530 nan 8.270 nan 0.000 0.504 98 Y N -0.450 119.879 120.300 0.049 0.000 2.511 98 Y HA 0.053 4.603 4.550 0.000 0.000 0.279 98 Y C 0.117 175.945 175.900 -0.119 0.000 1.157 98 Y CA 0.344 58.422 58.100 -0.037 0.000 1.300 98 Y CB 0.416 38.829 38.460 -0.078 0.000 1.052 98 Y HN 0.081 nan 8.280 nan 0.000 0.529 99 H N -2.888 116.260 119.070 0.130 0.000 2.569 99 H HA 0.154 4.710 4.556 -0.000 0.000 0.357 99 H C 0.181 175.642 175.328 0.222 0.000 1.153 99 H CA -1.113 55.035 56.048 0.167 0.000 1.193 99 H CB 0.906 30.772 29.762 0.173 0.000 1.602 99 H HN -0.055 nan 8.280 nan 0.000 0.523 100 Y N 1.838 122.256 120.300 0.198 0.000 2.314 100 Y HA 0.236 4.786 4.550 -0.000 0.000 0.294 100 Y C -0.482 175.523 175.900 0.175 0.000 1.119 100 Y CA 0.920 59.108 58.100 0.146 0.000 1.179 100 Y CB 0.267 38.783 38.460 0.094 0.000 1.025 100 Y HN 0.377 nan 8.280 nan 0.000 0.541 101 L N 0.145 121.399 121.223 0.052 0.000 2.333 101 L HA 0.766 5.106 4.340 -0.000 0.000 0.269 101 L C -0.078 176.815 176.870 0.039 0.000 1.010 101 L CA -0.650 54.130 54.840 -0.100 0.000 0.818 101 L CB 2.095 44.056 42.059 -0.164 0.000 1.306 101 L HN 0.140 nan 8.230 nan 0.000 0.430 102 G N 1.241 109.997 108.800 -0.074 0.000 2.667 102 G HA2 0.628 4.588 3.960 -0.000 0.000 0.294 102 G HA3 0.628 4.588 3.960 -0.000 0.000 0.294 102 G C -2.091 172.621 174.900 -0.314 0.000 1.467 102 G CA -0.674 44.294 45.100 -0.220 0.000 0.852 102 G HN 0.700 nan 8.290 nan 0.000 0.521 103 R N -0.048 120.155 120.500 -0.496 0.000 2.604 103 R HA 0.856 5.196 4.340 -0.000 0.000 0.270 103 R C -1.368 174.623 176.300 -0.515 0.000 1.052 103 R CA -0.368 55.309 56.100 -0.705 0.000 0.902 103 R CB 1.833 31.479 30.300 -1.090 0.000 1.233 103 R HN 1.832 nan 8.270 nan 0.000 0.455 104 A N 1.435 124.036 122.820 -0.365 0.000 2.597 104 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 104 A C -1.070 176.261 177.584 -0.422 0.000 1.057 104 A CA -0.332 51.497 52.037 -0.347 0.000 0.674 104 A CB 1.357 20.181 19.000 -0.294 0.000 1.278 104 A HN 0.961 nan 8.150 nan 0.000 0.416 105 G N -1.033 107.450 108.800 -0.529 0.000 2.613 105 G HA2 0.699 4.659 3.960 -0.000 0.000 0.303 105 G HA3 0.699 4.659 3.960 -0.000 0.000 0.303 105 G C -1.271 173.126 174.900 -0.839 0.000 1.312 105 G CA -0.531 44.267 45.100 -0.502 0.000 1.036 105 G HN 0.748 nan 8.290 nan 0.000 0.513 106 Y N -2.306 117.891 120.300 -0.171 0.000 2.609 106 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 106 Y C -0.105 175.635 175.900 -0.267 0.000 1.129 106 Y CA -0.824 57.161 58.100 -0.192 0.000 1.040 106 Y CB 2.319 40.713 38.460 -0.110 0.000 1.310 106 Y HN 0.434 nan 8.280 nan 0.000 0.460 107 T N 3.538 118.059 114.554 -0.054 0.000 2.934 107 T HA 0.552 4.902 4.350 -0.000 0.000 0.328 107 T C -0.572 174.143 174.700 0.025 0.000 1.068 107 T CA -0.393 61.656 62.100 -0.085 0.000 1.018 107 T CB -0.233 68.569 68.868 -0.111 0.000 1.009 107 T HN 0.324 nan 8.240 nan 0.000 0.471 108 I N 3.297 123.848 120.570 -0.032 0.000 2.365 108 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 108 I C 0.391 176.556 176.117 0.080 0.000 1.004 108 I CA -0.686 60.594 61.300 -0.034 0.000 1.311 108 I CB 0.885 38.775 38.000 -0.183 0.000 1.401 108 I HN 0.558 nan 8.210 nan 0.000 0.491 109 H N 6.313 125.367 119.070 -0.027 0.000 2.991 109 H HA 0.406 4.962 4.556 0.000 0.000 0.304 109 H C -1.617 173.661 175.328 -0.084 0.000 1.040 109 H CA -0.595 55.426 56.048 -0.045 0.000 1.410 109 H CB 1.539 31.276 29.762 -0.042 0.000 1.529 109 H HN 0.322 nan 8.280 nan 0.000 0.509 110 V N 6.131 125.873 119.914 -0.286 0.000 2.432 110 V HA 0.171 4.291 4.120 -0.000 0.000 0.275 110 V C -0.174 175.682 176.094 -0.397 0.000 1.043 110 V CA -0.367 61.755 62.300 -0.296 0.000 0.925 110 V CB 1.401 33.120 31.823 -0.174 0.000 0.985 110 V HN 0.711 nan 8.190 nan 0.000 0.466 111 Q N 3.878 123.477 119.800 -0.336 0.000 2.340 111 Q HA 0.739 5.079 4.340 -0.000 0.000 0.268 111 Q C -0.926 175.006 176.000 -0.113 0.000 1.031 111 Q CA -0.541 55.103 55.803 -0.264 0.000 0.804 111 Q CB 2.489 31.059 28.738 -0.280 0.000 1.286 111 Q HN 0.703 nan 8.270 nan 0.000 0.448 112 C N 3.390 122.666 119.300 -0.040 0.000 2.931 112 C HA 0.626 5.086 4.460 -0.000 0.000 0.370 112 C C -1.940 173.086 174.990 0.061 0.000 1.071 112 C CA -0.344 58.701 59.018 0.044 0.000 1.266 112 C CB 1.388 29.205 27.740 0.128 0.000 1.691 112 C HN 1.067 nan 8.230 nan 0.000 0.511 113 N N 4.332 123.057 118.700 0.042 0.000 2.260 113 N HA 0.763 5.503 4.740 -0.000 0.000 0.293 113 N C -0.790 174.692 175.510 -0.046 0.000 1.058 113 N CA -0.243 52.817 53.050 0.015 0.000 0.824 113 N CB 2.276 40.762 38.487 -0.001 0.000 1.551 113 N HN 1.016 nan 8.380 nan 0.000 0.475 114 A N 0.864 123.642 122.820 -0.071 0.000 2.539 114 A HA 0.816 5.136 4.320 -0.000 0.000 0.272 114 A C -0.183 177.330 177.584 -0.119 0.000 1.286 114 A CA -0.403 51.483 52.037 -0.251 0.000 0.792 114 A CB 0.635 19.496 19.000 -0.231 0.000 1.355 114 A HN 0.873 nan 8.150 nan 0.000 0.472 115 S N -0.906 114.761 115.700 -0.055 0.000 2.758 115 S HA 0.405 4.875 4.470 -0.000 0.000 0.292 115 S C 0.287 175.043 174.600 0.260 0.000 1.131 115 S CA -0.590 57.719 58.200 0.181 0.000 0.997 115 S CB 0.949 64.339 63.200 0.317 0.000 1.111 115 S HN 0.487 nan 8.310 nan 0.000 0.552 116 K N -0.201 120.350 120.400 0.253 0.000 2.442 116 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 116 K C 0.636 177.275 176.600 0.065 0.000 1.044 116 K CA 0.991 57.363 56.287 0.141 0.000 0.948 116 K CB -0.557 32.004 32.500 0.102 0.000 0.762 116 K HN 0.657 nan 8.250 nan 0.000 0.472 117 F N -0.464 119.559 119.950 0.123 0.000 2.749 117 F HA 0.104 4.631 4.527 -0.000 0.000 0.300 117 F C 0.795 176.608 175.800 0.021 0.000 1.103 117 F CA -0.264 57.770 58.000 0.057 0.000 1.342 117 F CB -0.025 38.983 39.000 0.013 0.000 1.098 117 F HN -0.031 nan 8.300 nan 0.000 0.586 118 H N 0.259 119.436 119.070 0.178 0.000 2.495 118 H HA 0.532 5.088 4.556 -0.000 0.000 0.350 118 H C -0.146 175.222 175.328 0.068 0.000 1.202 118 H CA -0.484 55.641 56.048 0.128 0.000 1.322 118 H CB 0.733 30.540 29.762 0.075 0.000 1.544 118 H HN 0.087 nan 8.280 nan 0.000 0.565 119 Q N 0.078 119.973 119.800 0.158 0.000 2.391 119 Q HA 0.686 5.026 4.340 -0.000 0.000 0.279 119 Q C -1.029 175.021 176.000 0.084 0.000 1.028 119 Q CA -1.227 54.636 55.803 0.100 0.000 0.836 119 Q CB 2.867 31.639 28.738 0.057 0.000 1.414 119 Q HN 0.895 nan 8.270 nan 0.000 0.397 120 G N -0.342 108.553 108.800 0.158 0.000 2.325 120 G HA2 0.442 4.402 3.960 -0.000 0.000 0.297 120 G HA3 0.442 4.402 3.960 -0.000 0.000 0.297 120 G C -1.974 173.191 174.900 0.442 0.000 1.448 120 G CA -0.194 45.083 45.100 0.295 0.000 0.838 120 G HN 0.948 nan 8.290 nan 0.000 0.579 121 C N 0.622 120.264 119.300 0.569 0.000 2.752 121 C HA 0.747 5.207 4.460 -0.000 0.000 0.360 121 C C -0.580 174.697 174.990 0.479 0.000 1.081 121 C CA -0.610 58.685 59.018 0.461 0.000 1.272 121 C CB -0.212 27.700 27.740 0.286 0.000 1.754 121 C HN 0.776 nan 8.230 nan 0.000 0.483 122 L N 4.893 126.351 121.223 0.391 0.000 2.334 122 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 122 L C -0.475 176.604 176.870 0.348 0.000 1.020 122 L CA -0.807 54.193 54.840 0.266 0.000 0.812 122 L CB 1.575 43.647 42.059 0.021 0.000 1.264 122 L HN 0.511 nan 8.230 nan 0.000 0.439 123 L N 2.879 124.216 121.223 0.191 0.000 2.305 123 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 123 L C -0.830 175.977 176.870 -0.106 0.000 1.013 123 L CA -0.226 54.462 54.840 -0.254 0.000 0.819 123 L CB 1.658 43.475 42.059 -0.403 0.000 1.227 123 L HN 0.249 nan 8.230 nan 0.000 0.417 124 V N 6.444 126.262 119.914 -0.159 0.000 2.334 124 V HA 0.647 4.767 4.120 -0.000 0.000 0.281 124 V C -0.101 175.969 176.094 -0.041 0.000 1.016 124 V CA -0.346 61.931 62.300 -0.037 0.000 0.832 124 V CB 1.325 33.127 31.823 -0.035 0.000 0.999 124 V HN 0.703 nan 8.190 nan 0.000 0.439 125 V N 1.847 121.779 119.914 0.029 0.000 3.074 125 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 125 V C -0.539 175.590 176.094 0.057 0.000 1.117 125 V CA -0.736 61.591 62.300 0.044 0.000 1.014 125 V CB 2.184 34.043 31.823 0.060 0.000 1.057 125 V HN 0.744 nan 8.190 nan 0.000 0.438 126 C N 2.488 121.791 119.300 0.006 0.000 2.437 126 C HA 0.607 5.067 4.460 -0.000 0.000 0.307 126 C C 0.031 174.949 174.990 -0.121 0.000 1.093 126 C CA -0.627 58.355 59.018 -0.061 0.000 1.463 126 C CB 0.056 27.601 27.740 -0.326 0.000 1.926 126 C HN 0.723 nan 8.230 nan 0.000 0.420 127 V N 6.535 126.368 119.914 -0.134 0.000 2.372 127 V HA 0.243 4.363 4.120 -0.000 0.000 0.261 127 V C -1.728 174.206 176.094 -0.266 0.000 1.055 127 V CA -0.991 60.980 62.300 -0.548 0.000 0.930 127 V CB 0.466 31.980 31.823 -0.515 0.000 1.031 127 V HN 0.642 nan 8.190 nan 0.000 0.479 128 P HA 0.218 nan 4.420 nan 0.000 0.280 128 P C -0.054 177.208 177.300 -0.064 0.000 1.244 128 P CA -0.010 63.071 63.100 -0.032 0.000 0.784 128 P CB 0.960 32.651 31.700 -0.015 0.000 0.913 129 E N 1.135 121.355 120.200 0.033 0.000 2.246 129 E HA -0.186 4.164 4.350 -0.000 0.000 0.211 129 E C -0.516 176.070 176.600 -0.023 0.000 1.278 129 E CA 0.635 57.063 56.400 0.046 0.000 0.694 129 E CB -1.779 27.951 29.700 0.050 0.000 1.166 129 E HN 0.540 nan 8.360 nan 0.000 0.370 130 A N 2.575 125.369 122.820 -0.043 0.000 3.015 130 A HA 0.283 4.603 4.320 -0.000 0.000 0.293 130 A C 0.380 177.915 177.584 -0.082 0.000 1.572 130 A CA -0.062 51.917 52.037 -0.095 0.000 1.274 130 A CB 0.052 18.975 19.000 -0.130 0.000 1.156 130 A HN 0.343 nan 8.150 nan 0.000 0.562 131 E N 1.755 121.925 120.200 -0.051 0.000 2.360 131 E HA 0.367 4.717 4.350 -0.000 0.000 0.269 131 E C -0.238 176.320 176.600 -0.071 0.000 1.022 131 E CA 0.166 56.538 56.400 -0.045 0.000 0.887 131 E CB 0.444 30.129 29.700 -0.024 0.000 0.990 131 E HN 0.664 nan 8.360 nan 0.000 0.426 132 M N 2.132 121.682 119.600 -0.082 0.000 2.664 132 M HA 0.433 4.913 4.480 -0.000 0.000 0.314 132 M C 0.316 176.584 176.300 -0.054 0.000 1.200 132 M CA -0.814 54.425 55.300 -0.100 0.000 0.916 132 M CB 2.098 34.588 32.600 -0.183 0.000 1.717 132 M HN 0.540 nan 8.290 nan 0.000 0.470 133 G N -0.051 108.723 108.800 -0.042 0.000 2.502 133 G HA2 0.462 4.422 3.960 -0.000 0.000 0.305 133 G HA3 0.462 4.422 3.960 -0.000 0.000 0.305 133 G C -1.224 173.671 174.900 -0.008 0.000 1.190 133 G CA -0.440 44.648 45.100 -0.019 0.000 0.933 133 G HN 0.829 nan 8.290 nan 0.000 0.503 134 C N 0.119 119.419 119.300 0.000 0.000 2.398 134 C HA 0.625 5.085 4.460 -0.000 0.000 0.364 134 C C 1.993 176.990 174.990 0.012 0.000 1.219 134 C CA 0.182 59.205 59.018 0.008 0.000 2.312 134 C CB 0.819 28.563 27.740 0.007 0.000 2.428 134 C HN 0.943 nan 8.230 nan 0.000 0.564 135 A N 2.895 125.725 122.820 0.017 0.000 1.969 135 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 135 A C 1.089 178.680 177.584 0.011 0.000 1.169 135 A CA 1.482 53.529 52.037 0.017 0.000 0.635 135 A CB -0.518 18.494 19.000 0.020 0.000 0.810 135 A HN 0.864 nan 8.150 nan 0.000 0.445 136 T N 0.991 115.550 114.554 0.009 0.000 2.821 136 T HA 0.446 4.796 4.350 -0.000 0.000 0.307 136 T C 1.151 175.854 174.700 0.005 0.000 1.034 136 T CA -0.470 61.634 62.100 0.006 0.000 0.953 136 T CB 1.043 69.914 68.868 0.006 0.000 0.968 136 T HN 0.244 nan 8.240 nan 0.000 0.462 137 L N 1.896 123.121 121.223 0.004 0.000 2.113 137 L HA -0.310 4.030 4.340 -0.000 0.000 0.221 137 L C 2.789 179.661 176.870 0.002 0.000 1.084 137 L CA 1.974 56.816 54.840 0.003 0.000 0.787 137 L CB -0.680 41.380 42.059 0.002 0.000 0.893 137 L HN 0.710 nan 8.230 nan 0.000 0.440 138 A N -0.985 121.837 122.820 0.002 0.000 2.066 138 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 138 A C 1.104 178.690 177.584 0.002 0.000 1.157 138 A CA 0.857 52.895 52.037 0.002 0.000 0.670 138 A CB -0.294 18.708 19.000 0.002 0.000 0.804 138 A HN 0.473 nan 8.150 nan 0.000 0.453 139 N N -0.287 118.415 118.700 0.003 0.000 2.725 139 N HA 0.420 5.160 4.740 -0.000 0.000 0.312 139 N C -0.820 174.692 175.510 0.004 0.000 1.295 139 N CA -0.426 52.626 53.050 0.004 0.000 0.914 139 N CB 0.512 39.002 38.487 0.005 0.000 1.177 139 N HN 0.125 nan 8.380 nan 0.000 0.601 140 K N 1.069 121.472 120.400 0.005 0.000 2.270 140 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 140 K C -2.478 174.128 176.600 0.009 0.000 0.936 140 K CA -1.540 54.750 56.287 0.006 0.000 0.809 140 K CB 1.940 34.443 32.500 0.005 0.000 1.131 140 K HN 0.390 nan 8.250 nan 0.000 0.427 141 P HA -0.067 nan 4.420 nan 0.000 0.267 141 P C -0.719 176.594 177.300 0.021 0.000 1.209 141 P CA -0.034 63.078 63.100 0.019 0.000 0.763 141 P CB 0.521 32.235 31.700 0.024 0.000 0.816 142 D N 4.358 124.770 120.400 0.019 0.000 2.382 142 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 142 D C -1.817 174.498 176.300 0.025 0.000 1.146 142 D CA -1.372 52.639 54.000 0.018 0.000 0.897 142 D CB 0.433 41.241 40.800 0.012 0.000 1.197 142 D HN 0.088 nan 8.370 nan 0.000 0.432 143 P HA -0.207 nan 4.420 nan 0.000 0.216 143 P C 1.280 178.596 177.300 0.026 0.000 1.157 143 P CA 1.849 64.968 63.100 0.032 0.000 0.880 143 P CB 0.106 31.826 31.700 0.033 0.000 0.791 144 K N -0.909 119.498 120.400 0.012 0.000 2.152 144 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 144 K C 2.203 178.796 176.600 -0.012 0.000 1.048 144 K CA 1.443 57.727 56.287 -0.006 0.000 0.933 144 K CB -0.458 32.034 32.500 -0.013 0.000 0.721 144 K HN 0.077 nan 8.250 nan 0.000 0.447 145 S N 0.901 116.608 115.700 0.011 0.000 2.436 145 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 145 S C 1.753 176.416 174.600 0.104 0.000 1.014 145 S CA 0.612 58.829 58.200 0.028 0.000 0.950 145 S CB 0.024 63.249 63.200 0.042 0.000 0.784 145 S HN 0.183 nan 8.310 nan 0.000 0.504 146 L N -0.080 121.208 121.223 0.108 0.000 2.049 146 L HA 0.127 4.467 4.340 -0.000 0.000 0.203 146 L C 1.109 178.117 176.870 0.231 0.000 1.074 146 L CA 0.618 55.568 54.840 0.184 0.000 0.749 146 L CB -0.092 42.028 42.059 0.101 0.000 0.907 146 L HN 0.178 nan 8.230 nan 0.000 0.439 147 S N -1.002 114.748 115.700 0.083 0.000 2.536 147 S HA 0.392 4.862 4.470 -0.000 0.000 0.271 147 S C -0.725 173.841 174.600 -0.057 0.000 1.134 147 S CA -0.768 57.441 58.200 0.014 0.000 0.897 147 S CB 1.480 64.693 63.200 0.022 0.000 1.094 147 S HN 0.137 nan 8.310 nan 0.000 0.473 148 K N 3.024 123.352 120.400 -0.120 0.000 3.202 148 K HA 0.391 4.711 4.320 -0.000 0.000 0.206 148 K C 1.003 177.556 176.600 -0.078 0.000 1.142 148 K CA -0.117 56.108 56.287 -0.103 0.000 0.979 148 K CB 0.523 32.935 32.500 -0.146 0.000 0.863 148 K HN 0.993 nan 8.250 nan 0.000 0.479 149 G N 3.084 111.843 108.800 -0.068 0.000 2.660 149 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.321 149 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.321 149 G C 0.916 175.797 174.900 -0.031 0.000 1.246 149 G CA 0.861 45.920 45.100 -0.068 0.000 1.000 149 G HN 0.637 nan 8.290 nan 0.000 0.550 150 E N 0.296 120.496 120.200 -0.000 0.000 2.418 150 E HA 0.088 4.438 4.350 -0.000 0.000 0.197 150 E C 0.893 177.593 176.600 0.167 0.000 1.026 150 E CA 0.489 56.936 56.400 0.079 0.000 0.862 150 E CB -0.042 29.683 29.700 0.042 0.000 0.799 150 E HN 0.422 nan 8.360 nan 0.000 0.518 151 I N 2.600 123.195 120.570 0.041 0.000 2.379 151 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 151 I C 0.691 176.676 176.117 -0.219 0.000 1.063 151 I CA -0.893 60.390 61.300 -0.029 0.000 1.351 151 I CB 0.058 38.015 38.000 -0.072 0.000 1.410 151 I HN 0.054 nan 8.210 nan 0.000 0.505 152 A N 5.639 128.255 122.820 -0.340 0.000 2.483 152 A HA 0.354 4.674 4.320 -0.000 0.000 0.238 152 A C 0.636 177.746 177.584 -0.790 0.000 1.070 152 A CA 0.055 51.477 52.037 -1.026 0.000 0.770 152 A CB 0.173 18.529 19.000 -1.072 0.000 1.008 152 A HN 0.720 nan 8.150 nan 0.000 0.497 153 S N -0.531 114.476 115.700 -1.155 0.000 2.690 153 S HA 0.740 5.210 4.470 -0.000 0.000 0.291 153 S C 0.262 174.132 174.600 -1.216 0.000 1.138 153 S CA -0.033 57.408 58.200 -1.265 0.000 1.013 153 S CB 1.440 63.444 63.200 -1.995 0.000 1.053 153 S HN 1.057 nan 8.310 nan 0.000 0.539 154 T N -0.003 113.967 114.554 -0.973 0.000 2.863 154 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 154 T C -0.630 173.817 174.700 -0.421 0.000 1.009 154 T CA -0.565 61.139 62.100 -0.661 0.000 0.989 154 T CB 0.476 69.090 68.868 -0.424 0.000 1.004 154 T HN 0.231 nan 8.240 nan 0.000 0.455 155 F N 0.938 120.791 119.950 -0.162 0.000 2.362 155 F HA 0.580 5.107 4.527 -0.000 0.000 0.311 155 F C 1.172 176.908 175.800 -0.107 0.000 1.161 155 F CA -0.706 57.301 58.000 0.011 0.000 1.085 155 F CB 0.865 39.860 39.000 -0.008 0.000 1.311 155 F HN 0.651 nan 8.300 nan 0.000 0.524 156 E N -1.159 119.142 120.200 0.168 0.000 2.336 156 E HA 0.301 4.651 4.350 -0.000 0.000 0.267 156 E C -0.911 175.692 176.600 0.004 0.000 0.906 156 E CA -0.586 55.837 56.400 0.037 0.000 0.781 156 E CB 1.821 31.540 29.700 0.033 0.000 1.261 156 E HN 0.452 nan 8.360 nan 0.000 0.436 157 S N 1.067 116.753 115.700 -0.024 0.000 2.667 157 S HA 0.115 4.585 4.470 -0.000 0.000 0.251 157 S C -0.045 174.541 174.600 -0.024 0.000 1.075 157 S CA -0.386 57.792 58.200 -0.037 0.000 1.130 157 S CB -0.500 62.677 63.200 -0.039 0.000 0.795 157 S HN 0.516 nan 8.310 nan 0.000 0.462 158 Q N -0.710 119.083 119.800 -0.012 0.000 3.074 158 Q HA 0.282 4.622 4.340 -0.000 0.000 0.329 158 Q C -1.864 174.139 176.000 0.005 0.000 0.839 158 Q CA -1.231 54.568 55.803 -0.007 0.000 0.853 158 Q CB -0.082 28.652 28.738 -0.007 0.000 1.474 158 Q HN 0.133 nan 8.270 nan 0.000 0.481 159 N N 0.661 119.364 118.700 0.004 0.000 2.513 159 N HA 0.215 4.955 4.740 -0.000 0.000 0.268 159 N C -0.680 174.839 175.510 0.015 0.000 1.180 159 N CA 0.152 53.209 53.050 0.011 0.000 0.948 159 N CB 1.223 39.713 38.487 0.006 0.000 1.083 159 N HN 0.410 nan 8.380 nan 0.000 0.455 160 S N 0.270 115.985 115.700 0.024 0.000 2.645 160 S HA 0.282 4.752 4.470 -0.000 0.000 0.266 160 S C 0.463 175.073 174.600 0.016 0.000 1.258 160 S CA -0.222 57.993 58.200 0.025 0.000 0.990 160 S CB 1.161 64.386 63.200 0.041 0.000 0.967 160 S HN 0.435 nan 8.310 nan 0.000 0.556 161 T N 0.931 115.492 114.554 0.012 0.000 2.863 161 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 161 T C 0.628 175.333 174.700 0.007 0.000 1.009 161 T CA 0.323 62.428 62.100 0.008 0.000 0.989 161 T CB 0.964 69.835 68.868 0.004 0.000 1.004 161 T HN 0.931 nan 8.240 nan 0.000 0.455 162 G N 2.798 111.602 108.800 0.006 0.000 2.521 162 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.939 162 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.939 162 G C 0.383 175.286 174.900 0.006 0.000 1.342 162 G CA 1.192 46.295 45.100 0.005 0.000 0.898 162 G HN 1.064 nan 8.290 nan 0.000 0.521 163 E N -3.635 116.567 120.200 0.004 0.000 3.317 163 E HA -0.376 3.974 4.350 -0.000 0.000 0.436 163 E C 1.435 178.039 176.600 0.006 0.000 1.571 163 E CA 2.386 58.788 56.400 0.004 0.000 1.219 163 E CB -1.555 28.147 29.700 0.003 0.000 1.424 163 E HN 1.519 nan 8.360 nan 0.000 0.457 164 T N -1.787 112.771 114.554 0.007 0.000 3.288 164 T HA 0.717 5.067 4.350 -0.000 0.000 0.293 164 T C 0.007 174.716 174.700 0.016 0.000 1.008 164 T CA -0.035 62.072 62.100 0.010 0.000 0.929 164 T CB 0.644 69.517 68.868 0.009 0.000 1.152 164 T HN 0.664 nan 8.240 nan 0.000 0.517 165 A N 1.031 123.861 122.820 0.017 0.000 2.259 165 A HA 0.766 5.086 4.320 -0.000 0.000 0.278 165 A C 0.217 177.825 177.584 0.040 0.000 1.107 165 A CA -0.529 51.524 52.037 0.027 0.000 0.828 165 A CB 0.418 19.430 19.000 0.021 0.000 1.111 165 A HN 0.347 nan 8.150 nan 0.000 0.498 166 V N 0.581 120.536 119.914 0.068 0.000 2.644 166 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 166 V C 0.432 176.569 176.094 0.072 0.000 1.053 166 V CA -0.326 62.018 62.300 0.074 0.000 0.987 166 V CB 1.443 33.345 31.823 0.132 0.000 1.006 166 V HN 0.865 nan 8.190 nan 0.000 0.472 167 Q N 3.193 123.021 119.800 0.047 0.000 2.815 167 Q HA 0.262 4.602 4.340 -0.000 0.000 0.235 167 Q C 0.902 176.956 176.000 0.089 0.000 1.354 167 Q CA 0.394 56.227 55.803 0.050 0.000 0.953 167 Q CB 0.091 28.846 28.738 0.027 0.000 1.613 167 Q HN 0.848 nan 8.270 nan 0.000 0.572 168 A N 3.271 126.175 122.820 0.140 0.000 2.248 168 A HA -0.060 4.260 4.320 -0.000 0.000 0.210 168 A C 0.926 178.672 177.584 0.271 0.000 1.174 168 A CA 0.006 52.202 52.037 0.264 0.000 0.750 168 A CB -0.471 18.683 19.000 0.257 0.000 0.780 168 A HN 0.635 nan 8.150 nan 0.000 0.478 169 N N 0.748 119.524 118.700 0.127 0.000 2.365 169 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 169 N C 1.240 176.760 175.510 0.017 0.000 1.288 169 N CA 0.406 53.492 53.050 0.059 0.000 0.869 169 N CB 0.807 39.304 38.487 0.016 0.000 1.071 169 N HN 0.027 nan 8.380 nan 0.000 0.480 170 V N 6.002 125.879 119.914 -0.061 0.000 2.324 170 V HA -0.305 3.814 4.120 -0.000 0.000 0.250 170 V C 2.227 178.147 176.094 -0.291 0.000 1.060 170 V CA 2.058 64.179 62.300 -0.299 0.000 1.042 170 V CB -0.878 30.747 31.823 -0.329 0.000 0.650 170 V HN 0.875 nan 8.190 nan 0.000 0.450 171 I N -0.343 120.119 120.570 -0.180 0.000 2.479 171 I HA -0.245 3.925 4.170 -0.000 0.000 0.258 171 I C 1.589 177.639 176.117 -0.112 0.000 1.165 171 I CA 2.139 63.353 61.300 -0.143 0.000 1.422 171 I CB -0.554 37.394 38.000 -0.088 0.000 1.087 171 I HN 0.318 nan 8.210 nan 0.000 0.441 172 N N 1.001 119.640 118.700 -0.101 0.000 2.177 172 N HA 0.314 5.054 4.740 -0.000 0.000 0.218 172 N C 1.051 176.519 175.510 -0.070 0.000 1.182 172 N CA 0.770 53.782 53.050 -0.062 0.000 0.882 172 N CB 1.079 39.549 38.487 -0.028 0.000 1.052 172 N HN 0.449 nan 8.380 nan 0.000 0.519 173 A N 0.530 123.250 122.820 -0.167 0.000 2.790 173 A HA -0.179 4.141 4.320 -0.000 0.000 0.277 173 A C 1.452 179.083 177.584 0.077 0.000 1.435 173 A CA 1.490 53.431 52.037 -0.160 0.000 0.877 173 A CB -2.119 16.819 19.000 -0.103 0.000 1.007 173 A HN 0.773 nan 8.150 nan 0.000 0.613 174 G N -2.979 105.858 108.800 0.062 0.000 2.203 174 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 174 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 174 G C 0.434 175.310 174.900 -0.041 0.000 1.012 174 G CA 1.182 46.289 45.100 0.011 0.000 0.749 174 G HN 1.301 nan 8.290 nan 0.000 0.512 175 M N -0.747 118.839 119.600 -0.022 0.000 2.289 175 M HA 0.357 4.837 4.480 -0.000 0.000 0.335 175 M C 1.600 177.900 176.300 -0.001 0.000 0.961 175 M CA 0.519 55.808 55.300 -0.018 0.000 1.018 175 M CB 1.051 33.647 32.600 -0.008 0.000 1.678 175 M HN 1.092 nan 8.290 nan 0.000 0.589 176 G N 2.208 111.007 108.800 -0.002 0.000 2.176 176 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 176 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 176 G C -0.101 174.803 174.900 0.007 0.000 1.024 176 G CA 0.373 45.474 45.100 0.001 0.000 0.755 176 G HN 0.515 nan 8.290 nan 0.000 0.507 177 V N -3.374 116.546 119.914 0.009 0.000 3.182 177 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 177 V C 0.826 176.924 176.094 0.006 0.000 1.221 177 V CA -0.558 61.752 62.300 0.016 0.000 1.060 177 V CB 1.625 33.473 31.823 0.040 0.000 1.164 177 V HN 1.309 nan 8.190 nan 0.000 0.466 178 G N -0.360 108.447 108.800 0.012 0.000 2.393 178 G HA2 0.423 4.383 3.960 -0.000 0.000 0.311 178 G HA3 0.423 4.383 3.960 -0.000 0.000 0.311 178 G C 0.616 175.534 174.900 0.029 0.000 1.067 178 G CA 0.298 45.406 45.100 0.013 0.000 1.000 178 G HN 1.302 nan 8.290 nan 0.000 0.422 179 V N 3.594 123.513 119.914 0.009 0.000 2.363 179 V HA -0.195 3.925 4.120 -0.000 0.000 0.254 179 V C 2.435 178.644 176.094 0.192 0.000 1.074 179 V CA 2.959 65.277 62.300 0.029 0.000 1.069 179 V CB -0.476 31.289 31.823 -0.096 0.000 0.659 179 V HN 0.689 nan 8.190 nan 0.000 0.455 180 G N -0.795 108.137 108.800 0.220 0.000 2.776 180 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 180 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 180 G C 1.073 176.041 174.900 0.113 0.000 1.145 180 G CA 0.562 45.839 45.100 0.296 0.000 0.791 180 G HN 0.595 nan 8.290 nan 0.000 0.530 181 N N -0.138 118.592 118.700 0.050 0.000 2.205 181 N HA 0.147 4.887 4.740 -0.000 0.000 0.201 181 N C 1.950 177.386 175.510 -0.122 0.000 1.128 181 N CA -0.188 52.838 53.050 -0.040 0.000 0.867 181 N CB 0.353 38.814 38.487 -0.044 0.000 0.996 181 N HN 0.235 nan 8.380 nan 0.000 0.503 182 L N 1.046 122.238 121.223 -0.052 0.000 2.351 182 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 182 L C 1.707 178.412 176.870 -0.275 0.000 1.127 182 L CA 1.207 56.026 54.840 -0.034 0.000 0.786 182 L CB -0.972 41.138 42.059 0.085 0.000 0.914 182 L HN 0.215 nan 8.230 nan 0.000 0.443 183 T N -2.703 111.607 114.554 -0.406 0.000 3.219 183 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 183 T C 1.403 175.768 174.700 -0.558 0.000 1.178 183 T CA 0.604 62.249 62.100 -0.758 0.000 1.057 183 T CB -0.694 67.888 68.868 -0.478 0.000 0.919 183 T HN 0.462 nan 8.240 nan 0.000 0.545 184 I N -1.978 118.281 120.570 -0.518 0.000 2.852 184 I HA 0.261 4.431 4.170 -0.000 0.000 0.264 184 I C 0.430 176.330 176.117 -0.363 0.000 1.179 184 I CA -0.227 60.811 61.300 -0.438 0.000 1.480 184 I CB -0.404 37.255 38.000 -0.567 0.000 1.111 184 I HN 0.073 nan 8.210 nan 0.000 0.441 185 F N 2.039 121.931 119.950 -0.097 0.000 2.378 185 F HA 0.397 4.924 4.527 -0.000 0.000 0.319 185 F C -2.076 173.657 175.800 -0.111 0.000 1.155 185 F CA -3.095 54.861 58.000 -0.073 0.000 1.157 185 F CB -0.900 38.077 39.000 -0.039 0.000 1.252 185 F HN -0.401 nan 8.300 nan 0.000 0.550 186 P HA 0.063 nan 4.420 nan 0.000 0.262 186 P C -0.882 176.462 177.300 0.072 0.000 1.182 186 P CA 0.871 63.920 63.100 -0.085 0.000 0.761 186 P CB 0.122 31.678 31.700 -0.240 0.000 0.795 187 H N 1.161 120.125 119.070 -0.176 0.000 3.003 187 H HA 0.500 5.056 4.556 -0.000 0.000 0.327 187 H C -1.576 173.629 175.328 -0.205 0.000 1.353 187 H CA -0.839 55.085 56.048 -0.206 0.000 1.142 187 H CB 1.026 30.619 29.762 -0.282 0.000 1.864 187 H HN 0.326 nan 8.280 nan 0.000 0.529 188 Q N 0.341 119.965 119.800 -0.294 0.000 2.462 188 Q HA 0.270 4.610 4.340 -0.000 0.000 0.285 188 Q C -1.483 174.396 176.000 -0.202 0.000 1.035 188 Q CA -0.702 54.955 55.803 -0.243 0.000 0.799 188 Q CB 3.082 31.759 28.738 -0.101 0.000 1.452 188 Q HN 0.594 nan 8.270 nan 0.000 0.404 189 W N 1.479 122.771 121.300 -0.014 0.000 2.606 189 W HA 0.577 5.237 4.660 -0.000 0.000 0.332 189 W C -0.199 176.341 176.519 0.035 0.000 1.052 189 W CA -0.374 56.987 57.345 0.026 0.000 1.223 189 W CB 1.050 30.518 29.460 0.014 0.000 1.383 189 W HN 0.336 nan 8.180 nan 0.000 0.524 190 I N 3.865 124.626 120.570 0.319 0.000 2.371 190 I HA 0.094 4.264 4.170 -0.000 0.000 0.282 190 I C -0.265 176.019 176.117 0.279 0.000 1.031 190 I CA -0.665 60.773 61.300 0.230 0.000 1.180 190 I CB 0.610 38.710 38.000 0.167 0.000 1.336 190 I HN 0.339 nan 8.210 nan 0.000 0.467 191 N N 7.075 125.909 118.700 0.224 0.000 2.699 191 N HA 0.295 5.035 4.740 -0.000 0.000 0.232 191 N C 1.012 176.622 175.510 0.167 0.000 1.027 191 N CA -0.323 52.841 53.050 0.191 0.000 0.920 191 N CB 0.801 39.353 38.487 0.107 0.000 1.148 191 N HN 0.540 nan 8.380 nan 0.000 0.509 192 L N 1.567 122.917 121.223 0.212 0.000 2.082 192 L HA -0.344 3.996 4.340 -0.000 0.000 0.223 192 L C 2.460 179.398 176.870 0.115 0.000 1.086 192 L CA 1.632 56.574 54.840 0.171 0.000 0.793 192 L CB -0.396 41.771 42.059 0.181 0.000 0.896 192 L HN 0.611 nan 8.230 nan 0.000 0.441 193 R N 0.115 120.673 120.500 0.097 0.000 2.117 193 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 193 R C 1.928 178.256 176.300 0.047 0.000 1.143 193 R CA 2.227 58.362 56.100 0.057 0.000 0.968 193 R CB -0.135 30.187 30.300 0.037 0.000 0.863 193 R HN 0.612 nan 8.270 nan 0.000 0.444 194 T N -3.687 110.901 114.554 0.057 0.000 2.986 194 T HA 0.242 4.592 4.350 -0.000 0.000 0.264 194 T C 0.550 175.287 174.700 0.062 0.000 0.964 194 T CA -0.685 61.444 62.100 0.049 0.000 0.895 194 T CB 0.173 69.063 68.868 0.037 0.000 1.163 194 T HN -0.002 nan 8.240 nan 0.000 0.517 195 N N 1.160 119.910 118.700 0.082 0.000 2.725 195 N HA 0.489 5.229 4.740 -0.000 0.000 0.312 195 N C 0.264 175.822 175.510 0.081 0.000 1.295 195 N CA -0.537 52.565 53.050 0.087 0.000 0.914 195 N CB 1.744 40.298 38.487 0.112 0.000 1.177 195 N HN 0.252 nan 8.380 nan 0.000 0.601 196 N N -1.673 117.071 118.700 0.072 0.000 2.056 196 N HA -0.064 4.676 4.740 -0.000 0.000 0.291 196 N C -1.146 174.378 175.510 0.024 0.000 1.096 196 N CA 0.181 53.264 53.050 0.054 0.000 0.725 196 N CB 0.297 38.813 38.487 0.049 0.000 1.802 196 N HN 0.528 nan 8.380 nan 0.000 0.682 197 S N 0.077 115.791 115.700 0.023 0.000 2.588 197 S HA 0.851 5.321 4.470 -0.000 0.000 0.269 197 S C -1.533 173.068 174.600 0.002 0.000 1.157 197 S CA -0.398 57.774 58.200 -0.047 0.000 0.824 197 S CB 2.211 65.394 63.200 -0.028 0.000 1.126 197 S HN 0.362 nan 8.310 nan 0.000 0.464 198 A N 0.859 123.652 122.820 -0.044 0.000 2.393 198 A HA 0.870 5.190 4.320 -0.000 0.000 0.306 198 A C -0.628 176.993 177.584 0.061 0.000 1.050 198 A CA -0.759 51.283 52.037 0.009 0.000 0.724 198 A CB 1.713 20.703 19.000 -0.018 0.000 1.248 198 A HN 0.926 nan 8.150 nan 0.000 0.424 199 T N 2.546 117.143 114.554 0.073 0.000 2.937 199 T HA 0.577 4.927 4.350 -0.000 0.000 0.297 199 T C -0.583 174.108 174.700 -0.015 0.000 0.991 199 T CA -0.017 62.135 62.100 0.087 0.000 0.990 199 T CB 0.567 69.509 68.868 0.123 0.000 0.991 199 T HN 0.491 nan 8.240 nan 0.000 0.440 200 I N 1.949 122.485 120.570 -0.056 0.000 2.693 200 I HA 0.604 4.774 4.170 -0.000 0.000 0.303 200 I C -0.545 175.466 176.117 -0.176 0.000 1.025 200 I CA -1.343 59.880 61.300 -0.130 0.000 1.086 200 I CB 2.372 40.276 38.000 -0.160 0.000 1.268 200 I HN 0.269 nan 8.210 nan 0.000 0.440 201 V N 5.517 125.280 119.914 -0.252 0.000 2.276 201 V HA 0.298 4.418 4.120 -0.000 0.000 0.268 201 V C 0.041 175.919 176.094 -0.359 0.000 1.032 201 V CA -0.471 61.607 62.300 -0.370 0.000 0.810 201 V CB 0.853 32.307 31.823 -0.615 0.000 1.060 201 V HN 0.588 nan 8.190 nan 0.000 0.446 202 M N 7.451 126.867 119.600 -0.307 0.000 2.188 202 M HA 0.371 4.851 4.480 -0.000 0.000 0.354 202 M C -2.334 173.833 176.300 -0.221 0.000 1.342 202 M CA -1.948 53.173 55.300 -0.299 0.000 1.117 202 M CB 1.307 33.614 32.600 -0.488 0.000 1.670 202 M HN 0.267 nan 8.290 nan 0.000 0.466 203 P HA 0.150 nan 4.420 nan 0.000 0.283 203 P C -1.060 176.227 177.300 -0.022 0.000 1.278 203 P CA -0.576 62.455 63.100 -0.115 0.000 0.834 203 P CB 0.757 32.413 31.700 -0.072 0.000 1.150 204 Y N 1.380 121.618 120.300 -0.103 0.000 2.650 204 Y HA 0.218 4.768 4.550 -0.000 0.000 0.331 204 Y C -0.123 175.764 175.900 -0.021 0.000 1.165 204 Y CA 0.418 58.487 58.100 -0.052 0.000 1.473 204 Y CB -0.468 37.950 38.460 -0.071 0.000 1.224 204 Y HN 0.105 nan 8.280 nan 0.000 0.533 205 I N 7.695 127.958 120.570 -0.510 0.000 2.439 205 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 205 I C -0.672 175.132 176.117 -0.522 0.000 1.023 205 I CA -0.398 60.661 61.300 -0.401 0.000 1.100 205 I CB 1.294 39.180 38.000 -0.190 0.000 1.238 205 I HN 0.733 nan 8.210 nan 0.000 0.445 206 N N 2.072 120.498 118.700 -0.457 0.000 3.127 206 N HA 0.106 4.846 4.740 -0.000 0.000 0.239 206 N C 0.207 175.656 175.510 -0.102 0.000 1.407 206 N CA -0.321 52.562 53.050 -0.278 0.000 0.891 206 N CB 1.710 39.960 38.487 -0.394 0.000 1.447 206 N HN 0.461 nan 8.380 nan 0.000 0.507 207 S N -0.338 115.355 115.700 -0.013 0.000 2.701 207 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 207 S C 0.258 174.887 174.600 0.049 0.000 0.954 207 S CA 0.033 58.242 58.200 0.015 0.000 0.936 207 S CB -0.901 62.312 63.200 0.022 0.000 0.777 207 S HN 0.436 nan 8.310 nan 0.000 0.518 208 V N -3.316 116.648 119.914 0.083 0.000 2.932 208 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 208 V C -2.091 174.124 176.094 0.201 0.000 1.147 208 V CA -2.087 60.283 62.300 0.117 0.000 0.951 208 V CB 1.569 33.460 31.823 0.114 0.000 1.031 208 V HN -0.091 nan 8.190 nan 0.000 0.426 209 P HA -0.119 nan 4.420 nan 0.000 0.217 209 P C 0.337 177.691 177.300 0.089 0.000 1.148 209 P CA 1.606 64.793 63.100 0.144 0.000 0.834 209 P CB 0.291 32.029 31.700 0.063 0.000 0.783 210 M N -2.414 117.232 119.600 0.078 0.000 2.644 210 M HA 0.387 4.867 4.480 -0.000 0.000 0.273 210 M C -1.282 175.050 176.300 0.052 0.000 1.253 210 M CA -0.668 54.617 55.300 -0.025 0.000 0.852 210 M CB 2.887 35.418 32.600 -0.114 0.000 1.708 210 M HN -0.285 nan 8.290 nan 0.000 0.471 211 D N 0.182 120.597 120.400 0.025 0.000 2.615 211 D HA 0.304 4.944 4.640 -0.000 0.000 0.267 211 D C -1.687 174.599 176.300 -0.023 0.000 1.236 211 D CA -0.412 53.610 54.000 0.037 0.000 0.839 211 D CB 2.298 43.208 40.800 0.183 0.000 1.380 211 D HN 0.729 nan 8.370 nan 0.000 0.433 212 N N 0.506 119.202 118.700 -0.007 0.000 2.444 212 N HA 0.101 4.841 4.740 -0.000 0.000 0.255 212 N C 1.018 176.599 175.510 0.119 0.000 1.255 212 N CA -0.085 52.994 53.050 0.048 0.000 0.933 212 N CB 0.689 39.253 38.487 0.128 0.000 1.143 212 N HN 0.311 nan 8.380 nan 0.000 0.453 213 M N 1.487 121.178 119.600 0.152 0.000 2.367 213 M HA 0.088 4.568 4.480 -0.000 0.000 0.256 213 M C 0.360 176.631 176.300 -0.047 0.000 1.091 213 M CA 0.271 55.602 55.300 0.051 0.000 1.049 213 M CB 0.218 32.816 32.600 -0.004 0.000 1.406 213 M HN 0.512 nan 8.290 nan 0.000 0.498 214 F N 0.162 120.155 119.950 0.072 0.000 2.717 214 F HA 0.196 4.723 4.527 -0.000 0.000 0.295 214 F C 2.426 178.268 175.800 0.070 0.000 1.117 214 F CA 0.427 58.460 58.000 0.056 0.000 1.361 214 F CB 0.156 39.179 39.000 0.038 0.000 1.112 214 F HN 0.008 nan 8.300 nan 0.000 0.594 215 R N -0.913 119.740 120.500 0.255 0.000 2.265 215 R HA 0.101 4.441 4.340 -0.000 0.000 0.194 215 R C -0.081 176.337 176.300 0.198 0.000 0.931 215 R CA 0.422 56.638 56.100 0.194 0.000 1.032 215 R CB 0.196 30.604 30.300 0.179 0.000 0.980 215 R HN 0.265 nan 8.270 nan 0.000 0.497 216 H N -0.021 119.090 119.070 0.068 0.000 2.782 216 H HA 0.310 4.866 4.556 -0.000 0.000 0.347 216 H C -1.291 174.054 175.328 0.028 0.000 1.038 216 H CA -1.015 55.061 56.048 0.047 0.000 1.255 216 H CB 1.079 30.876 29.762 0.059 0.000 1.623 216 H HN 0.047 nan 8.280 nan 0.000 0.525 217 N N 4.519 123.374 118.700 0.258 0.000 2.678 217 N HA 0.003 4.743 4.740 -0.000 0.000 0.231 217 N C 0.084 175.578 175.510 -0.027 0.000 1.038 217 N CA -0.410 52.655 53.050 0.024 0.000 0.932 217 N CB 0.780 39.276 38.487 0.014 0.000 1.176 217 N HN 0.676 nan 8.380 nan 0.000 0.511 218 N N 1.863 120.426 118.700 -0.229 0.000 2.680 218 N HA -0.086 4.654 4.740 -0.000 0.000 0.197 218 N C 0.009 175.618 175.510 0.164 0.000 1.288 218 N CA 0.436 53.398 53.050 -0.145 0.000 0.924 218 N CB -0.463 37.908 38.487 -0.194 0.000 1.025 218 N HN 0.526 nan 8.380 nan 0.000 0.447 219 F N -2.779 117.169 119.950 -0.004 0.000 2.838 219 F HA 0.323 4.850 4.527 0.000 0.000 0.327 219 F C -1.968 173.872 175.800 0.067 0.000 1.132 219 F CA -1.143 56.850 58.000 -0.011 0.000 0.931 219 F CB 0.365 39.342 39.000 -0.038 0.000 1.279 219 F HN -0.244 nan 8.300 nan 0.000 0.456 220 T N 4.149 118.868 114.554 0.275 0.000 2.848 220 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 220 T C -1.260 173.681 174.700 0.402 0.000 0.995 220 T CA -0.565 61.676 62.100 0.235 0.000 0.970 220 T CB 1.687 70.611 68.868 0.094 0.000 0.976 220 T HN 0.880 nan 8.240 nan 0.000 0.441 221 L N 3.796 125.320 121.223 0.502 0.000 2.312 221 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 221 L C -0.823 176.385 176.870 0.565 0.000 1.070 221 L CA -0.030 55.087 54.840 0.462 0.000 0.805 221 L CB 0.455 42.750 42.059 0.394 0.000 1.174 221 L HN 0.672 nan 8.230 nan 0.000 0.434 222 M N 5.144 125.014 119.600 0.450 0.000 2.393 222 M HA 0.496 4.976 4.480 -0.000 0.000 0.299 222 M C -1.328 175.248 176.300 0.460 0.000 1.103 222 M CA -0.738 54.886 55.300 0.541 0.000 0.910 222 M CB 2.332 35.208 32.600 0.460 0.000 1.659 222 M HN 0.260 nan 8.290 nan 0.000 0.445 223 V N 4.893 125.151 119.914 0.574 0.000 2.357 223 V HA 0.505 4.625 4.120 -0.000 0.000 0.281 223 V C -0.689 175.679 176.094 0.458 0.000 1.015 223 V CA -0.352 62.223 62.300 0.457 0.000 0.827 223 V CB 1.196 33.321 31.823 0.503 0.000 1.018 223 V HN 0.702 nan 8.190 nan 0.000 0.432 224 I N 7.284 128.024 120.570 0.283 0.000 2.433 224 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 224 I C -2.445 173.789 176.117 0.196 0.000 1.001 224 I CA -2.126 59.271 61.300 0.162 0.000 1.119 224 I CB 2.983 41.005 38.000 0.036 0.000 1.289 224 I HN 0.350 nan 8.210 nan 0.000 0.438 225 P HA 0.232 nan 4.420 nan 0.000 0.293 225 P C -0.263 177.171 177.300 0.224 0.000 1.313 225 P CA -0.254 62.952 63.100 0.177 0.000 0.787 225 P CB 0.983 32.733 31.700 0.084 0.000 0.910 226 F N 2.352 122.440 119.950 0.230 0.000 2.446 226 F HA 0.232 4.759 4.527 0.000 0.000 0.292 226 F C 1.555 177.457 175.800 0.169 0.000 1.096 226 F CA 0.532 58.650 58.000 0.197 0.000 1.438 226 F CB -0.004 39.152 39.000 0.260 0.000 1.107 226 F HN 0.276 nan 8.300 nan 0.000 0.546 227 A N 2.220 125.281 122.820 0.401 0.000 2.316 227 A HA 0.444 4.764 4.320 -0.000 0.000 0.324 227 A C -2.399 175.403 177.584 0.364 0.000 1.375 227 A CA -1.659 50.555 52.037 0.295 0.000 0.882 227 A CB -0.513 18.635 19.000 0.246 0.000 1.152 227 A HN -0.125 nan 8.150 nan 0.000 0.512 228 P HA -0.013 nan 4.420 nan 0.000 0.263 228 P C -0.020 177.416 177.300 0.226 0.000 1.175 228 P CA 0.075 63.356 63.100 0.302 0.000 0.761 228 P CB 0.651 32.444 31.700 0.156 0.000 0.794 229 L N 3.253 124.569 121.223 0.154 0.000 2.456 229 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 229 L C 0.243 177.015 176.870 -0.162 0.000 1.189 229 L CA 1.048 55.729 54.840 -0.264 0.000 0.846 229 L CB 0.342 41.805 42.059 -0.994 0.000 1.111 229 L HN 0.696 nan 8.230 nan 0.000 0.475 230 S N 3.038 118.658 115.700 -0.132 0.000 2.588 230 S HA 0.848 5.318 4.470 -0.000 0.000 0.269 230 S C -1.286 173.207 174.600 -0.178 0.000 1.157 230 S CA -0.467 57.556 58.200 -0.294 0.000 0.824 230 S CB 1.552 64.635 63.200 -0.194 0.000 1.126 230 S HN 0.971 nan 8.310 nan 0.000 0.464 231 Y N -2.346 117.875 120.300 -0.131 0.000 2.687 231 Y HA 0.744 5.294 4.550 -0.000 0.000 0.338 231 Y C -0.656 175.164 175.900 -0.132 0.000 1.189 231 Y CA -1.193 56.777 58.100 -0.217 0.000 1.097 231 Y CB 0.298 38.486 38.460 -0.454 0.000 1.342 231 Y HN 0.674 nan 8.280 nan 0.000 0.461 232 S N 0.730 116.473 115.700 0.072 0.000 2.632 232 S HA 0.724 5.194 4.470 -0.000 0.000 0.267 232 S C 0.167 174.833 174.600 0.110 0.000 1.276 232 S CA -0.299 57.931 58.200 0.050 0.000 0.998 232 S CB 1.029 64.258 63.200 0.049 0.000 0.953 232 S HN 0.981 nan 8.310 nan 0.000 0.547 233 A N 0.486 123.346 122.820 0.066 0.000 2.540 233 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 233 A C 1.459 179.068 177.584 0.040 0.000 1.061 233 A CA 0.431 52.511 52.037 0.072 0.000 0.758 233 A CB -1.061 17.962 19.000 0.039 0.000 0.991 233 A HN 1.649 nan 8.150 nan 0.000 0.502 234 G N 0.722 109.545 108.800 0.039 0.000 2.284 234 G HA2 0.177 4.137 3.960 -0.000 0.000 0.216 234 G HA3 0.177 4.137 3.960 -0.000 0.000 0.216 234 G C 0.695 175.582 174.900 -0.022 0.000 1.009 234 G CA 0.355 45.455 45.100 -0.001 0.000 0.625 234 G HN 2.183 nan 8.290 nan 0.000 0.501 235 A N 0.421 123.224 122.820 -0.029 0.000 2.406 235 A HA 0.631 4.951 4.320 -0.000 0.000 0.243 235 A C 0.890 178.422 177.584 -0.085 0.000 1.082 235 A CA 1.323 53.313 52.037 -0.077 0.000 0.786 235 A CB 0.170 19.040 19.000 -0.217 0.000 1.029 235 A HN 1.273 nan 8.150 nan 0.000 0.495 236 T N -0.001 114.559 114.554 0.010 0.000 2.902 236 T HA 0.194 4.544 4.350 -0.000 0.000 0.301 236 T C 1.478 176.084 174.700 -0.156 0.000 1.012 236 T CA 0.972 63.067 62.100 -0.009 0.000 1.151 236 T CB 0.251 69.124 68.868 0.008 0.000 0.946 236 T HN 0.904 nan 8.240 nan 0.000 0.542 237 T N 3.860 118.348 114.554 -0.111 0.000 3.051 237 T HA 0.142 4.492 4.350 -0.000 0.000 0.255 237 T C -0.010 174.558 174.700 -0.219 0.000 1.085 237 T CA 0.282 62.206 62.100 -0.294 0.000 1.109 237 T CB -0.126 68.669 68.868 -0.121 0.000 0.921 237 T HN 0.598 nan 8.240 nan 0.000 0.488 238 Y N 1.789 122.024 120.300 -0.108 0.000 2.454 238 Y HA 0.547 5.097 4.550 -0.000 0.000 0.345 238 Y C -0.390 175.477 175.900 -0.054 0.000 0.970 238 Y CA -1.231 56.844 58.100 -0.042 0.000 1.204 238 Y CB 0.954 39.404 38.460 -0.017 0.000 1.122 238 Y HN -0.124 nan 8.280 nan 0.000 0.514 239 V N 6.844 126.801 119.914 0.071 0.000 2.304 239 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 239 V C -2.165 174.022 176.094 0.155 0.000 1.018 239 V CA -1.902 60.431 62.300 0.055 0.000 0.814 239 V CB 1.027 32.831 31.823 -0.032 0.000 1.021 239 V HN 0.531 nan 8.190 nan 0.000 0.440 240 P HA 0.542 nan 4.420 nan 0.000 0.282 240 P C -0.815 176.522 177.300 0.063 0.000 1.259 240 P CA -0.467 62.688 63.100 0.093 0.000 0.826 240 P CB 2.140 33.877 31.700 0.062 0.000 1.064 241 I N 0.566 121.123 120.570 -0.022 0.000 2.509 241 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 241 I C -0.143 175.912 176.117 -0.103 0.000 1.020 241 I CA -0.381 60.866 61.300 -0.087 0.000 1.088 241 I CB 2.324 40.179 38.000 -0.242 0.000 1.267 241 I HN 0.184 nan 8.210 nan 0.000 0.430 242 T N 4.825 119.312 114.554 -0.112 0.000 2.879 242 T HA 0.419 4.769 4.350 -0.000 0.000 0.290 242 T C -0.494 174.099 174.700 -0.179 0.000 0.993 242 T CA -0.448 61.583 62.100 -0.115 0.000 0.975 242 T CB 2.079 70.901 68.868 -0.077 0.000 0.981 242 T HN 0.143 nan 8.240 nan 0.000 0.439 243 V N 3.632 123.408 119.914 -0.229 0.000 2.439 243 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 243 V C 0.155 176.160 176.094 -0.148 0.000 1.039 243 V CA -0.421 61.700 62.300 -0.299 0.000 0.913 243 V CB 1.632 33.076 31.823 -0.632 0.000 0.983 243 V HN 1.002 nan 8.190 nan 0.000 0.460 244 T N 4.412 118.931 114.554 -0.057 0.000 2.881 244 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 244 T C -0.605 174.218 174.700 0.205 0.000 0.990 244 T CA -0.367 61.787 62.100 0.090 0.000 0.976 244 T CB 1.623 70.544 68.868 0.089 0.000 0.970 244 T HN 0.340 nan 8.240 nan 0.000 0.438 245 V N 1.958 122.019 119.914 0.245 0.000 2.823 245 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 245 V C -0.514 175.687 176.094 0.179 0.000 1.072 245 V CA -0.974 61.445 62.300 0.198 0.000 0.937 245 V CB 2.023 33.916 31.823 0.116 0.000 1.013 245 V HN 1.057 nan 8.190 nan 0.000 0.430 246 A N 4.963 127.756 122.820 -0.046 0.000 2.385 246 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 246 A C -3.026 174.473 177.584 -0.142 0.000 1.094 246 A CA -1.707 50.150 52.037 -0.300 0.000 0.729 246 A CB 1.555 19.818 19.000 -1.228 0.000 1.194 246 A HN 0.596 nan 8.150 nan 0.000 0.442 247 P HA 0.245 nan 4.420 nan 0.000 0.266 247 P C -0.559 176.606 177.300 -0.225 0.000 1.195 247 P CA 0.639 63.632 63.100 -0.179 0.000 0.768 247 P CB 0.394 31.933 31.700 -0.270 0.000 0.838 248 M N 2.602 122.004 119.600 -0.330 0.000 2.151 248 M HA 0.248 4.728 4.480 -0.000 0.000 0.290 248 M C -0.580 175.526 176.300 -0.322 0.000 0.965 248 M CA -0.439 54.692 55.300 -0.282 0.000 0.930 248 M CB 1.342 33.765 32.600 -0.295 0.000 1.560 248 M HN 0.390 nan 8.290 nan 0.000 0.438 249 C N 2.361 121.462 119.300 -0.332 0.000 4.354 249 C HA -0.101 4.359 4.460 -0.000 0.000 0.307 249 C C 0.837 175.665 174.990 -0.270 0.000 1.318 249 C CA 0.157 58.806 59.018 -0.615 0.000 2.060 249 C CB -2.917 24.306 27.740 -0.861 0.000 1.283 249 C HN 0.941 nan 8.230 nan 0.000 0.723 250 A N 0.651 123.433 122.820 -0.063 0.000 2.362 250 A HA 0.594 4.914 4.320 -0.000 0.000 0.276 250 A C 0.187 177.678 177.584 -0.154 0.000 1.153 250 A CA 0.167 52.122 52.037 -0.137 0.000 0.813 250 A CB 0.483 19.498 19.000 0.026 0.000 1.081 250 A HN 0.699 nan 8.150 nan 0.000 0.507 251 E N 0.484 120.449 120.200 -0.391 0.000 2.244 251 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 251 E C -1.746 174.446 176.600 -0.680 0.000 0.914 251 E CA -0.372 55.837 56.400 -0.318 0.000 0.794 251 E CB 1.862 31.473 29.700 -0.148 0.000 1.210 251 E HN 0.664 nan 8.360 nan 0.000 0.414 252 Y N 0.384 120.597 120.300 -0.144 0.000 2.534 252 Y HA 0.438 4.988 4.550 -0.000 0.000 0.345 252 Y C -0.406 175.497 175.900 0.006 0.000 1.031 252 Y CA -0.878 57.096 58.100 -0.211 0.000 1.022 252 Y CB 2.128 40.148 38.460 -0.733 0.000 1.292 252 Y HN 0.470 nan 8.280 nan 0.000 0.459 253 N N -0.810 118.074 118.700 0.305 0.000 2.647 253 N HA 0.591 5.331 4.740 -0.000 0.000 0.266 253 N C -0.755 174.960 175.510 0.342 0.000 1.373 253 N CA -0.253 52.966 53.050 0.282 0.000 0.807 253 N CB 2.093 40.661 38.487 0.136 0.000 1.513 253 N HN 0.903 nan 8.380 nan 0.000 0.505 254 G N 0.510 109.454 108.800 0.241 0.000 2.415 254 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.283 254 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.283 254 G C -0.699 174.259 174.900 0.097 0.000 1.014 254 G CA -0.142 45.083 45.100 0.207 0.000 1.323 254 G HN 0.398 nan 8.290 nan 0.000 0.502 255 L N 1.018 122.214 121.223 -0.044 0.000 2.417 255 L HA 0.924 5.264 4.340 -0.000 0.000 0.268 255 L C 0.790 177.598 176.870 -0.103 0.000 1.158 255 L CA 0.215 54.903 54.840 -0.254 0.000 0.819 255 L CB 0.711 42.613 42.059 -0.262 0.000 1.112 255 L HN 0.939 nan 8.230 nan 0.000 0.458 256 R N 2.772 123.227 120.500 -0.075 0.000 3.304 256 R HA 0.492 4.832 4.340 -0.000 0.000 0.262 256 R C -1.099 175.244 176.300 0.072 0.000 0.972 256 R CA -0.842 55.252 56.100 -0.010 0.000 0.829 256 R CB -0.013 30.273 30.300 -0.023 0.000 1.583 256 R HN 0.531 nan 8.270 nan 0.000 0.422 257 L N -0.502 120.741 121.223 0.033 0.000 2.468 257 L HA 0.771 5.111 4.340 -0.000 0.000 0.253 257 L C 0.143 176.944 176.870 -0.115 0.000 1.237 257 L CA -0.670 54.190 54.840 0.032 0.000 0.823 257 L CB 0.107 42.152 42.059 -0.023 0.000 1.124 257 L HN 0.732 nan 8.230 nan 0.000 0.504 258 A N -0.852 121.760 122.820 -0.346 0.000 2.299 258 A HA 0.924 5.244 4.320 -0.000 0.000 0.332 258 A C 0.338 177.693 177.584 -0.382 0.000 1.131 258 A CA 0.180 51.851 52.037 -0.610 0.000 0.844 258 A CB 1.059 19.239 19.000 -1.366 0.000 1.251 258 A HN 1.344 nan 8.150 nan 0.000 0.486 259 G N -0.170 108.394 108.800 -0.393 0.000 2.272 259 G HA2 0.397 4.357 3.960 -0.000 0.000 0.068 259 G HA3 0.397 4.357 3.960 -0.000 0.000 0.068 259 G C -1.047 173.571 174.900 -0.471 0.000 1.073 259 G CA 0.071 44.957 45.100 -0.357 0.000 1.154 259 G HN 1.715 nan 8.290 nan 0.000 0.429 260 K N -0.864 119.334 120.400 -0.337 0.000 2.173 260 K HA 0.367 4.687 4.320 -0.000 0.000 0.323 260 K C -0.131 176.375 176.600 -0.155 0.000 1.727 260 K CA -0.736 55.367 56.287 -0.305 0.000 0.943 260 K CB -0.113 32.078 32.500 -0.514 0.000 1.403 260 K HN 0.783 nan 8.250 nan 0.000 0.432 261 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.764 55.803 -0.064 0.000 1.022 261 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481