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 2wi0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.025 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 1 I CB 0.000 37.779 38.000 -0.368 0.000 1.214 2 T N 3.673 118.208 114.554 -0.033 0.000 2.856 2 T HA 0.744 5.094 4.350 -0.000 0.000 0.292 2 T C 0.081 174.774 174.700 -0.011 0.000 0.980 2 T CA 0.398 62.495 62.100 -0.006 0.000 1.091 2 T CB 1.232 70.097 68.868 -0.005 0.000 0.936 2 T HN 0.941 nan 8.240 nan 0.000 0.503 3 G N 1.241 110.051 108.800 0.016 0.000 2.348 3 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 3 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 3 G C -1.166 173.776 174.900 0.070 0.000 1.258 3 G CA -0.553 44.564 45.100 0.029 0.000 0.868 3 G HN 0.707 nan 8.290 nan 0.000 0.488 4 T N 0.127 114.754 114.554 0.122 0.000 2.856 4 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 4 T C 0.182 174.974 174.700 0.153 0.000 1.008 4 T CA -0.097 62.081 62.100 0.130 0.000 0.997 4 T CB 0.961 69.913 68.868 0.140 0.000 0.992 4 T HN 0.659 nan 8.240 nan 0.000 0.454 5 S N 3.206 118.970 115.700 0.107 0.000 2.531 5 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 5 S C 0.473 175.145 174.600 0.120 0.000 1.305 5 S CA -0.593 57.666 58.200 0.098 0.000 1.058 5 S CB 0.492 63.722 63.200 0.050 0.000 0.899 5 S HN 0.917 nan 8.310 nan 0.000 0.493 6 T N -1.021 113.622 114.554 0.148 0.000 2.838 6 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 6 T C -0.919 173.847 174.700 0.111 0.000 1.113 6 T CA -0.839 61.356 62.100 0.158 0.000 1.008 6 T CB 1.089 70.132 68.868 0.293 0.000 1.259 6 T HN 0.267 nan 8.240 nan 0.000 0.520 7 V N 0.886 120.847 119.914 0.078 0.000 2.482 7 V HA 0.741 4.861 4.120 -0.000 0.000 0.295 7 V C 0.741 176.852 176.094 0.028 0.000 1.026 7 V CA -0.440 61.888 62.300 0.046 0.000 0.856 7 V CB 1.148 32.989 31.823 0.030 0.000 1.001 7 V HN 1.318 nan 8.190 nan 0.000 0.424 8 G N 2.363 111.181 108.800 0.031 0.000 2.557 8 G HA2 0.709 4.669 3.960 -0.000 0.000 0.302 8 G HA3 0.709 4.669 3.960 -0.000 0.000 0.302 8 G C -1.122 173.783 174.900 0.010 0.000 1.311 8 G CA -0.697 44.433 45.100 0.051 0.000 1.030 8 G HN 0.763 nan 8.290 nan 0.000 0.509 9 V N -0.880 119.046 119.914 0.019 0.000 2.888 9 V HA 0.911 5.031 4.120 -0.000 0.000 0.309 9 V C 0.142 176.004 176.094 -0.386 0.000 1.114 9 V CA 0.572 62.823 62.300 -0.082 0.000 0.940 9 V CB 1.705 33.571 31.823 0.073 0.000 1.021 9 V HN 1.518 nan 8.190 nan 0.000 0.426 10 G N 5.103 113.601 108.800 -0.503 0.000 2.706 10 G HA2 0.643 4.603 3.960 -0.000 0.000 0.307 10 G HA3 0.643 4.603 3.960 -0.000 0.000 0.307 10 G C -1.608 173.057 174.900 -0.391 0.000 1.307 10 G CA -0.946 43.628 45.100 -0.876 0.000 0.790 10 G HN 0.729 nan 8.290 nan 0.000 0.503 11 R N -0.702 119.675 120.500 -0.205 0.000 2.599 11 R HA 0.580 4.920 4.340 -0.000 0.000 0.295 11 R C 0.393 176.632 176.300 -0.102 0.000 0.963 11 R CA -0.429 55.653 56.100 -0.029 0.000 0.883 11 R CB 2.093 32.491 30.300 0.163 0.000 1.171 11 R HN 0.728 nan 8.270 nan 0.000 0.450 12 G N 0.273 108.992 108.800 -0.135 0.000 2.588 12 G HA2 0.157 4.117 3.960 -0.000 0.000 0.278 12 G HA3 0.157 4.117 3.960 -0.000 0.000 0.278 12 G C 1.034 175.901 174.900 -0.055 0.000 1.307 12 G CA -0.618 44.393 45.100 -0.148 0.000 1.016 12 G HN 0.344 nan 8.290 nan 0.000 0.503 13 V N -0.114 119.776 119.914 -0.040 0.000 2.453 13 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 13 V C 2.311 178.424 176.094 0.031 0.000 1.068 13 V CA 1.430 63.735 62.300 0.009 0.000 1.070 13 V CB -0.551 31.285 31.823 0.022 0.000 0.664 13 V HN 0.452 nan 8.190 nan 0.000 0.461 14 L N -0.040 121.199 121.223 0.027 0.000 2.653 14 L HA 0.393 4.732 4.340 -0.000 0.000 0.231 14 L C 1.599 178.483 176.870 0.022 0.000 1.153 14 L CA 0.678 55.537 54.840 0.031 0.000 0.933 14 L CB -0.147 41.935 42.059 0.037 0.000 1.175 14 L HN 0.505 nan 8.230 nan 0.000 0.473 15 G N 0.590 109.403 108.800 0.021 0.000 2.159 15 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 15 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 15 G C -0.079 174.833 174.900 0.021 0.000 0.977 15 G CA 0.246 45.365 45.100 0.031 0.000 0.652 15 G HN 0.530 nan 8.290 nan 0.000 0.531 16 D N 0.200 120.595 120.400 -0.008 0.000 2.256 16 D HA 0.421 5.061 4.640 -0.000 0.000 0.250 16 D C 0.242 176.510 176.300 -0.054 0.000 1.093 16 D CA -0.384 53.597 54.000 -0.032 0.000 0.882 16 D CB 1.163 41.932 40.800 -0.051 0.000 1.185 16 D HN 0.440 nan 8.370 nan 0.000 0.437 17 Q N 1.210 120.995 119.800 -0.025 0.000 2.261 17 Q HA 0.277 4.616 4.340 -0.000 0.000 0.252 17 Q C -0.647 175.284 176.000 -0.116 0.000 0.915 17 Q CA -0.607 55.197 55.803 0.002 0.000 0.915 17 Q CB 0.745 29.541 28.738 0.096 0.000 1.204 17 Q HN 0.605 nan 8.270 nan 0.000 0.421 18 K N 2.131 122.420 120.400 -0.184 0.000 2.546 18 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 18 K C -1.258 175.234 176.600 -0.180 0.000 0.937 18 K CA -1.018 55.093 56.287 -0.294 0.000 0.833 18 K CB 1.052 33.098 32.500 -0.758 0.000 1.378 18 K HN 0.393 nan 8.250 nan 0.000 0.432 19 N N 2.360 121.022 118.700 -0.064 0.000 2.529 19 N HA 0.344 5.084 4.740 -0.000 0.000 0.278 19 N C -0.213 175.327 175.510 0.049 0.000 1.146 19 N CA -0.400 52.648 53.050 -0.002 0.000 0.980 19 N CB 0.720 39.229 38.487 0.036 0.000 1.124 19 N HN 0.597 nan 8.380 nan 0.000 0.458 20 I N -1.497 119.062 120.570 -0.018 0.000 2.689 20 I HA 0.493 4.663 4.170 -0.000 0.000 0.299 20 I C -0.625 175.493 176.117 0.002 0.000 1.059 20 I CA -0.921 60.376 61.300 -0.004 0.000 1.055 20 I CB 1.550 39.473 38.000 -0.127 0.000 1.243 20 I HN 0.229 nan 8.210 nan 0.000 0.425 21 N N 3.305 122.025 118.700 0.033 0.000 2.458 21 N HA 0.499 5.239 4.740 -0.000 0.000 0.270 21 N C -0.132 175.439 175.510 0.103 0.000 1.102 21 N CA 0.011 53.086 53.050 0.042 0.000 0.967 21 N CB 1.183 39.657 38.487 -0.022 0.000 1.078 21 N HN 0.823 nan 8.380 nan 0.000 0.471 22 T N -1.496 113.115 114.554 0.095 0.000 2.864 22 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 22 T C -0.479 174.337 174.700 0.194 0.000 1.082 22 T CA -0.833 61.352 62.100 0.142 0.000 1.009 22 T CB 1.715 70.720 68.868 0.229 0.000 1.234 22 T HN 0.176 nan 8.240 nan 0.000 0.526 23 T N 1.534 116.242 114.554 0.256 0.000 2.848 23 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 23 T C -1.846 173.051 174.700 0.330 0.000 0.995 23 T CA -0.497 61.749 62.100 0.243 0.000 0.970 23 T CB 0.946 69.904 68.868 0.150 0.000 0.976 23 T HN 0.647 nan 8.240 nan 0.000 0.441 24 Y N 2.326 122.701 120.300 0.126 0.000 2.328 24 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 24 Y C -0.050 175.850 175.900 0.001 0.000 1.008 24 Y CA -0.593 57.477 58.100 -0.050 0.000 1.129 24 Y CB 1.208 39.566 38.460 -0.171 0.000 1.185 24 Y HN 0.589 nan 8.280 nan 0.000 0.476 25 S N 4.826 120.114 115.700 -0.687 0.000 2.387 25 S HA 0.365 4.835 4.470 -0.000 0.000 0.211 25 S C 0.086 174.365 174.600 -0.535 0.000 1.055 25 S CA 0.287 58.138 58.200 -0.582 0.000 1.133 25 S CB -0.122 62.991 63.200 -0.145 0.000 1.235 25 S HN 1.038 nan 8.310 nan 0.000 0.425 26 T N 2.404 116.417 114.554 -0.901 0.000 12.940 26 T HA -0.275 4.075 4.350 -0.000 0.000 0.419 26 T C 0.054 174.408 174.700 -0.577 0.000 1.444 26 T CA 2.200 63.982 62.100 -0.530 0.000 2.373 26 T CB -1.594 67.144 68.868 -0.217 0.000 2.821 26 T HN 0.681 nan 8.240 nan 0.000 0.696 27 Y N -0.156 119.924 120.300 -0.366 0.000 2.488 27 Y HA 0.588 5.138 4.550 -0.000 0.000 0.325 27 Y C 0.031 175.669 175.900 -0.437 0.000 1.204 27 Y CA -1.105 56.769 58.100 -0.376 0.000 1.229 27 Y CB 0.717 38.850 38.460 -0.545 0.000 1.274 27 Y HN 0.239 nan 8.280 nan 0.000 0.493 28 Y N 1.043 121.421 120.300 0.130 0.000 2.383 28 Y HA 0.277 4.827 4.550 -0.000 0.000 0.344 28 Y C -0.912 175.031 175.900 0.072 0.000 0.986 28 Y CA -0.691 57.532 58.100 0.205 0.000 1.175 28 Y CB -0.064 38.561 38.460 0.275 0.000 1.152 28 Y HN 0.383 nan 8.280 nan 0.000 0.511 29 Y N 2.393 122.887 120.300 0.323 0.000 2.352 29 Y HA 0.308 4.858 4.550 -0.001 0.000 0.326 29 Y C 0.256 176.219 175.900 0.106 0.000 1.166 29 Y CA -1.057 57.173 58.100 0.218 0.000 1.182 29 Y CB 0.916 39.439 38.460 0.105 0.000 1.216 29 Y HN 0.424 nan 8.280 nan 0.000 0.474 30 L N 3.856 125.159 121.223 0.134 0.000 2.449 30 L HA 0.060 4.400 4.340 -0.000 0.000 0.266 30 L C -0.170 176.525 176.870 -0.292 0.000 1.321 30 L CA 0.540 55.137 54.840 -0.405 0.000 1.194 30 L CB -0.551 41.119 42.059 -0.649 0.000 1.384 30 L HN 0.592 nan 8.230 nan 0.000 0.438 31 Q N 1.910 121.641 119.800 -0.115 0.000 2.374 31 Q HA 0.148 4.488 4.340 -0.000 0.000 0.250 31 Q C -1.370 174.565 176.000 -0.108 0.000 0.918 31 Q CA -0.714 54.983 55.803 -0.177 0.000 0.778 31 Q CB 1.904 30.531 28.738 -0.185 0.000 1.328 31 Q HN 0.287 nan 8.270 nan 0.000 0.445 32 D N 3.018 123.340 120.400 -0.131 0.000 2.347 32 D HA 0.166 4.805 4.640 -0.000 0.000 0.235 32 D C -0.137 176.015 176.300 -0.246 0.000 1.149 32 D CA -0.054 53.854 54.000 -0.153 0.000 0.850 32 D CB 0.823 41.463 40.800 -0.266 0.000 1.061 32 D HN 0.664 nan 8.370 nan 0.000 0.487 33 N N 1.198 119.803 118.700 -0.159 0.000 2.398 33 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 33 N C 1.410 176.848 175.510 -0.121 0.000 1.122 33 N CA 0.520 53.490 53.050 -0.133 0.000 0.866 33 N CB 0.418 38.867 38.487 -0.062 0.000 0.970 33 N HN 0.474 nan 8.380 nan 0.000 0.462 34 T N -1.787 112.684 114.554 -0.140 0.000 3.085 34 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 34 T C 0.747 175.332 174.700 -0.192 0.000 1.127 34 T CA 0.280 62.304 62.100 -0.127 0.000 1.103 34 T CB 0.106 68.914 68.868 -0.100 0.000 0.921 34 T HN 0.006 nan 8.240 nan 0.000 0.510 35 R N 1.085 121.387 120.500 -0.330 0.000 2.358 35 R HA 0.539 4.879 4.340 -0.000 0.000 0.309 35 R C 1.166 177.156 176.300 -0.517 0.000 1.026 35 R CA -0.087 55.623 56.100 -0.650 0.000 0.909 35 R CB 1.188 30.843 30.300 -1.076 0.000 1.153 35 R HN 0.385 nan 8.270 nan 0.000 0.515 36 G N 2.932 111.604 108.800 -0.212 0.000 2.611 36 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.301 36 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.301 36 G C 0.433 175.319 174.900 -0.022 0.000 1.233 36 G CA 0.320 45.414 45.100 -0.009 0.000 0.993 36 G HN 0.592 nan 8.290 nan 0.000 0.553 37 N N 3.146 121.862 118.700 0.026 0.000 2.383 37 N HA 0.424 5.164 4.740 -0.000 0.000 0.192 37 N C 0.960 176.571 175.510 0.169 0.000 1.141 37 N CA 1.827 54.929 53.050 0.086 0.000 0.851 37 N CB 0.190 38.737 38.487 0.101 0.000 0.976 37 N HN 1.882 nan 8.380 nan 0.000 0.465 38 G N 0.166 108.981 108.800 0.024 0.000 2.539 38 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 38 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 38 G C -1.260 173.553 174.900 -0.145 0.000 1.258 38 G CA -0.939 44.062 45.100 -0.165 0.000 0.846 38 G HN 0.067 nan 8.290 nan 0.000 0.647 39 I N 0.369 120.707 120.570 -0.386 0.000 2.418 39 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 39 I C -0.760 175.229 176.117 -0.214 0.000 1.008 39 I CA -0.615 60.591 61.300 -0.157 0.000 1.104 39 I CB 1.544 39.395 38.000 -0.248 0.000 1.264 39 I HN 0.321 nan 8.210 nan 0.000 0.438 40 F N 3.332 123.392 119.950 0.184 0.000 2.477 40 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 40 F C 0.227 176.110 175.800 0.139 0.000 1.130 40 F CA -0.593 57.472 58.000 0.108 0.000 0.948 40 F CB 2.201 41.263 39.000 0.103 0.000 1.154 40 F HN 0.223 nan 8.300 nan 0.000 0.439 41 T N 2.884 117.519 114.554 0.135 0.000 2.829 41 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 41 T C -1.216 173.532 174.700 0.080 0.000 0.999 41 T CA -0.639 61.562 62.100 0.169 0.000 0.983 41 T CB 0.858 69.765 68.868 0.066 0.000 0.968 41 T HN 0.269 nan 8.240 nan 0.000 0.446 42 Y N 0.628 121.107 120.300 0.298 0.000 2.562 42 Y HA 0.533 5.083 4.550 -0.000 0.000 0.343 42 Y C -0.007 176.143 175.900 0.417 0.000 1.025 42 Y CA -1.331 56.968 58.100 0.332 0.000 1.082 42 Y CB 1.368 39.952 38.460 0.207 0.000 1.264 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.513 121.227 120.400 0.524 0.000 2.349 43 D HA 0.463 5.103 4.640 -0.000 0.000 0.232 43 D C 0.088 176.533 176.300 0.242 0.000 1.071 43 D CA -0.232 53.998 54.000 0.384 0.000 0.832 43 D CB 1.766 42.563 40.800 -0.005 0.000 1.086 43 D HN 0.672 nan 8.370 nan 0.000 0.504 44 A N 3.868 126.832 122.820 0.241 0.000 2.251 44 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 44 A C 0.884 178.525 177.584 0.094 0.000 1.187 44 A CA 0.123 52.261 52.037 0.169 0.000 0.823 44 A CB -0.386 18.749 19.000 0.225 0.000 0.846 44 A HN 0.750 nan 8.150 nan 0.000 0.486 45 K N -2.113 118.316 120.400 0.047 0.000 3.035 45 K HA -0.285 4.035 4.320 -0.000 0.000 0.262 45 K C -0.496 176.052 176.600 -0.086 0.000 1.024 45 K CA 0.703 56.928 56.287 -0.103 0.000 0.748 45 K CB -2.261 30.208 32.500 -0.052 0.000 1.247 45 K HN 0.608 nan 8.250 nan 0.000 0.482 46 Y N -3.268 117.120 120.300 0.146 0.000 4.798 46 Y HA -0.354 4.195 4.550 -0.001 0.000 0.237 46 Y C 0.664 176.550 175.900 -0.023 0.000 1.017 46 Y CA 1.301 59.445 58.100 0.074 0.000 2.010 46 Y CB -2.030 36.471 38.460 0.069 0.000 1.582 46 Y HN 0.347 nan 8.280 nan 0.000 0.621 47 R N -0.396 120.139 120.500 0.058 0.000 2.810 47 R HA 0.659 4.999 4.340 -0.000 0.000 0.245 47 R C 1.296 177.482 176.300 -0.190 0.000 1.168 47 R CA 0.110 56.186 56.100 -0.041 0.000 1.096 47 R CB 0.695 30.994 30.300 -0.001 0.000 1.259 47 R HN 0.197 nan 8.270 nan 0.000 0.518 48 T N -3.419 111.015 114.554 -0.200 0.000 3.085 48 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 48 T C 0.555 175.288 174.700 0.056 0.000 1.019 48 T CA -0.430 61.520 62.100 -0.250 0.000 0.910 48 T CB -0.151 68.541 68.868 -0.294 0.000 1.059 48 T HN 0.659 nan 8.240 nan 0.000 0.542 49 T N 1.817 116.388 114.554 0.027 0.000 2.851 49 T HA 0.639 4.989 4.350 -0.000 0.000 0.298 49 T C -0.222 174.508 174.700 0.050 0.000 0.977 49 T CA -0.708 61.415 62.100 0.037 0.000 1.126 49 T CB 0.709 69.584 68.868 0.011 0.000 0.916 49 T HN 0.312 nan 8.240 nan 0.000 0.529 50 L N 4.496 125.729 121.223 0.016 0.000 2.354 50 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 50 L C -1.011 175.782 176.870 -0.128 0.000 1.005 50 L CA -2.312 52.500 54.840 -0.047 0.000 0.819 50 L CB 2.308 44.329 42.059 -0.064 0.000 1.311 50 L HN 0.509 nan 8.230 nan 0.000 0.423 51 P HA 0.110 nan 4.420 nan 0.000 0.236 51 P C 0.623 177.834 177.300 -0.148 0.000 1.177 51 P CA 0.796 63.675 63.100 -0.368 0.000 0.773 51 P CB 0.618 31.727 31.700 -0.987 0.000 0.878 52 G N 0.671 109.445 108.800 -0.044 0.000 2.508 52 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.220 52 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.220 52 G C -0.488 174.530 174.900 0.197 0.000 1.287 52 G CA -0.131 45.019 45.100 0.084 0.000 0.916 52 G HN 0.626 nan 8.290 nan 0.000 0.574 53 S N -0.511 115.334 115.700 0.242 0.000 2.489 53 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 53 S C 0.059 174.865 174.600 0.343 0.000 1.151 53 S CA -0.115 58.238 58.200 0.256 0.000 1.082 53 S CB 1.802 65.055 63.200 0.089 0.000 1.019 53 S HN 1.884 nan 8.310 nan 0.000 0.492 54 L N 4.717 126.099 121.223 0.266 0.000 2.601 54 L HA 0.123 4.462 4.340 -0.000 0.000 0.277 54 L C 0.178 177.174 176.870 0.209 0.000 1.219 54 L CA 0.051 54.854 54.840 -0.061 0.000 0.915 54 L CB -0.131 41.872 42.059 -0.093 0.000 1.160 54 L HN 0.869 nan 8.230 nan 0.000 0.494 55 W N 7.151 128.459 121.300 0.014 0.000 2.381 55 W HA 0.401 5.061 4.660 0.001 0.000 0.321 55 W C -0.541 176.020 176.519 0.070 0.000 1.407 55 W CA -0.284 57.104 57.345 0.072 0.000 1.274 55 W CB 0.516 30.000 29.460 0.041 0.000 1.310 55 W HN 0.743 nan 8.180 nan 0.000 0.551 56 A N 5.223 127.961 122.820 -0.137 0.000 2.330 56 A HA 0.455 4.775 4.320 -0.000 0.000 0.327 56 A C -1.443 176.029 177.584 -0.188 0.000 1.155 56 A CA -0.572 51.240 52.037 -0.376 0.000 0.803 56 A CB 1.455 19.974 19.000 -0.802 0.000 1.208 56 A HN 0.608 nan 8.150 nan 0.000 0.477 57 D N 1.226 121.644 120.400 0.030 0.000 2.896 57 D HA 0.577 5.217 4.640 -0.000 0.000 0.241 57 D C 0.746 177.200 176.300 0.256 0.000 1.188 57 D CA 0.159 54.198 54.000 0.064 0.000 0.879 57 D CB 1.898 42.550 40.800 -0.247 0.000 1.553 57 D HN 0.483 nan 8.370 nan 0.000 0.515 58 A N 3.137 126.095 122.820 0.230 0.000 2.015 58 A HA -0.049 4.270 4.320 -0.000 0.000 0.219 58 A C 1.230 178.955 177.584 0.234 0.000 1.163 58 A CA 1.751 53.925 52.037 0.228 0.000 0.646 58 A CB -0.142 18.939 19.000 0.136 0.000 0.806 58 A HN 0.706 nan 8.150 nan 0.000 0.448 59 D N -4.424 116.026 120.400 0.083 0.000 2.520 59 D HA 0.064 4.704 4.640 -0.000 0.000 0.223 59 D C 0.353 176.426 176.300 -0.378 0.000 1.186 59 D CA 0.246 54.221 54.000 -0.043 0.000 0.821 59 D CB -0.644 40.129 40.800 -0.045 0.000 1.072 59 D HN 0.110 nan 8.370 nan 0.000 0.518 60 N N 0.136 118.543 118.700 -0.489 0.000 2.850 60 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 60 N C -1.194 174.168 175.510 -0.246 0.000 1.060 60 N CA 0.833 53.580 53.050 -0.504 0.000 0.825 60 N CB -1.112 36.740 38.487 -1.059 0.000 1.132 60 N HN 0.569 nan 8.380 nan 0.000 0.564 61 Q N -0.629 118.930 119.800 -0.402 0.000 2.340 61 Q HA 0.472 4.812 4.340 -0.000 0.000 0.268 61 Q C -0.709 174.993 176.000 -0.497 0.000 1.031 61 Q CA -0.468 55.196 55.803 -0.231 0.000 0.804 61 Q CB 0.929 29.708 28.738 0.070 0.000 1.286 61 Q HN 0.222 nan 8.270 nan 0.000 0.448 62 F N 1.762 121.385 119.950 -0.544 0.000 2.597 62 F HA 0.323 4.849 4.527 -0.000 0.000 0.336 62 F C -0.200 175.325 175.800 -0.459 0.000 1.432 62 F CA -0.326 57.452 58.000 -0.370 0.000 1.120 62 F CB 0.347 39.139 39.000 -0.347 0.000 1.253 62 F HN 0.533 nan 8.300 nan 0.000 0.546 63 F N 0.343 120.360 119.950 0.111 0.000 2.653 63 F HA 0.446 4.973 4.527 -0.000 0.000 0.304 63 F C 1.389 177.242 175.800 0.089 0.000 1.092 63 F CA -0.551 57.496 58.000 0.079 0.000 1.279 63 F CB -0.280 38.745 39.000 0.041 0.000 1.044 63 F HN 0.126 nan 8.300 nan 0.000 0.564 64 A N -0.184 122.782 122.820 0.243 0.000 2.351 64 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 64 A C 1.558 179.285 177.584 0.238 0.000 1.087 64 A CA 0.075 52.250 52.037 0.229 0.000 0.798 64 A CB 0.305 19.448 19.000 0.239 0.000 1.033 64 A HN 0.211 nan 8.150 nan 0.000 0.488 65 S N -0.011 115.824 115.700 0.224 0.000 2.374 65 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 65 S C 1.678 176.461 174.600 0.305 0.000 1.037 65 S CA 2.183 60.517 58.200 0.225 0.000 1.024 65 S CB -0.622 62.699 63.200 0.202 0.000 0.861 65 S HN 0.771 nan 8.310 nan 0.000 0.456 66 Y N 2.459 122.908 120.300 0.248 0.000 2.274 66 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 66 Y C 1.768 177.992 175.900 0.541 0.000 1.145 66 Y CA 1.506 59.827 58.100 0.369 0.000 1.203 66 Y CB -0.290 38.312 38.460 0.236 0.000 0.984 66 Y HN 0.204 nan 8.280 nan 0.000 0.533 67 D N -0.127 120.551 120.400 0.464 0.000 2.178 67 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 67 D C 2.323 178.583 176.300 -0.067 0.000 0.974 67 D CA 1.163 55.321 54.000 0.264 0.000 0.841 67 D CB -0.639 40.335 40.800 0.291 0.000 0.953 67 D HN 0.452 nan 8.370 nan 0.000 0.478 68 A N 1.782 124.605 122.820 0.005 0.000 1.884 68 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 68 A C -0.131 177.335 177.584 -0.197 0.000 1.197 68 A CA 1.824 53.815 52.037 -0.076 0.000 0.637 68 A CB -1.665 17.339 19.000 0.008 0.000 0.827 68 A HN 0.220 nan 8.150 nan 0.000 0.450 69 P HA -0.079 nan 4.420 nan 0.000 0.218 69 P C 1.663 178.703 177.300 -0.432 0.000 1.149 69 P CA 1.820 64.728 63.100 -0.320 0.000 0.817 69 P CB -0.101 31.357 31.700 -0.402 0.000 0.785 70 A N -0.612 121.843 122.820 -0.609 0.000 1.872 70 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 70 A C 2.319 179.548 177.584 -0.593 0.000 1.187 70 A CA 1.532 53.103 52.037 -0.776 0.000 0.614 70 A CB -1.677 16.291 19.000 -1.721 0.000 0.826 70 A HN -0.009 nan 8.150 nan 0.000 0.442 71 V N 0.773 120.353 119.914 -0.557 0.000 2.282 71 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 71 V C 2.230 178.102 176.094 -0.370 0.000 1.057 71 V CA 2.544 64.568 62.300 -0.461 0.000 1.032 71 V CB -0.762 30.826 31.823 -0.390 0.000 0.645 71 V HN 0.509 nan 8.190 nan 0.000 0.447 72 D N -0.211 119.957 120.400 -0.387 0.000 2.123 72 D HA -0.025 4.614 4.640 -0.000 0.000 0.200 72 D C 2.249 178.345 176.300 -0.339 0.000 0.976 72 D CA 1.480 55.194 54.000 -0.476 0.000 0.831 72 D CB -0.417 40.194 40.800 -0.315 0.000 0.974 72 D HN 0.397 nan 8.370 nan 0.000 0.469 73 A N 0.431 123.067 122.820 -0.308 0.000 1.917 73 A HA -0.273 4.046 4.320 -0.000 0.000 0.219 73 A C 2.077 179.623 177.584 -0.063 0.000 1.182 73 A CA 2.097 53.977 52.037 -0.262 0.000 0.633 73 A CB -0.903 17.912 19.000 -0.308 0.000 0.819 73 A HN 0.297 nan 8.150 nan 0.000 0.448 74 H N -2.459 116.487 119.070 -0.207 0.000 2.276 74 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 74 H C 1.893 177.140 175.328 -0.135 0.000 1.073 74 H CA 2.144 58.090 56.048 -0.169 0.000 1.311 74 H CB -0.567 29.028 29.762 -0.278 0.000 1.379 74 H HN 0.528 nan 8.280 nan 0.000 0.494 75 Y N -0.152 119.974 120.300 -0.291 0.000 2.097 75 Y HA -0.344 4.205 4.550 -0.000 0.000 0.282 75 Y C 1.939 177.724 175.900 -0.191 0.000 1.152 75 Y CA 2.087 59.989 58.100 -0.330 0.000 1.136 75 Y CB -0.575 37.611 38.460 -0.457 0.000 0.975 75 Y HN 0.263 nan 8.280 nan 0.000 0.498 76 Y N -0.486 119.848 120.300 0.057 0.000 2.293 76 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 76 Y C 2.580 178.484 175.900 0.006 0.000 1.137 76 Y CA 0.493 58.611 58.100 0.030 0.000 1.202 76 Y CB -1.456 37.037 38.460 0.055 0.000 0.990 76 Y HN 0.242 nan 8.280 nan 0.000 0.537 77 A N 0.298 123.198 122.820 0.133 0.000 1.917 77 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 77 A C 2.656 180.284 177.584 0.073 0.000 1.182 77 A CA 1.992 54.105 52.037 0.126 0.000 0.633 77 A CB -1.404 17.660 19.000 0.106 0.000 0.819 77 A HN 0.462 nan 8.150 nan 0.000 0.448 78 G N -0.836 107.909 108.800 -0.093 0.000 2.394 78 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 78 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 78 G C 1.502 176.390 174.900 -0.020 0.000 1.165 78 G CA 1.101 46.113 45.100 -0.147 0.000 0.784 78 G HN 0.316 nan 8.290 nan 0.000 0.535 79 V N 1.238 121.116 119.914 -0.058 0.000 2.343 79 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 79 V C 3.174 179.386 176.094 0.197 0.000 1.051 79 V CA 2.378 64.732 62.300 0.091 0.000 1.036 79 V CB -0.978 30.927 31.823 0.137 0.000 0.654 79 V HN 0.391 nan 8.190 nan 0.000 0.451 80 T N -0.815 113.852 114.554 0.190 0.000 2.746 80 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 80 T C 1.740 176.624 174.700 0.307 0.000 1.039 80 T CA 2.106 64.339 62.100 0.222 0.000 1.142 80 T CB -0.419 68.594 68.868 0.243 0.000 0.866 80 T HN 0.589 nan 8.240 nan 0.000 0.444 81 Y N 2.515 122.905 120.300 0.150 0.000 2.128 81 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 81 Y C 1.979 177.920 175.900 0.067 0.000 1.154 81 Y CA 1.616 59.784 58.100 0.114 0.000 1.149 81 Y CB -0.509 37.973 38.460 0.038 0.000 0.976 81 Y HN 0.122 nan 8.280 nan 0.000 0.505 82 D N -0.866 119.687 120.400 0.255 0.000 2.123 82 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 82 D C 1.934 178.143 176.300 -0.153 0.000 0.992 82 D CA 1.740 55.819 54.000 0.132 0.000 0.833 82 D CB -0.886 40.065 40.800 0.252 0.000 0.954 82 D HN 0.548 nan 8.370 nan 0.000 0.455 83 Y N 0.364 120.411 120.300 -0.422 0.000 2.097 83 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 83 Y C 2.105 177.644 175.900 -0.602 0.000 1.152 83 Y CA 1.606 59.155 58.100 -0.918 0.000 1.136 83 Y CB -0.697 37.282 38.460 -0.803 0.000 0.975 83 Y HN -0.054 nan 8.280 nan 0.000 0.498 84 Y N 0.753 120.802 120.300 -0.419 0.000 2.242 84 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 84 Y C 2.683 178.273 175.900 -0.517 0.000 1.137 84 Y CA 2.001 59.819 58.100 -0.470 0.000 1.181 84 Y CB -0.536 37.771 38.460 -0.256 0.000 0.989 84 Y HN 0.151 nan 8.280 nan 0.000 0.527 85 K N 0.140 120.323 120.400 -0.362 0.000 1.985 85 K HA -0.177 4.142 4.320 -0.000 0.000 0.210 85 K C 1.720 178.144 176.600 -0.293 0.000 1.047 85 K CA 1.782 57.862 56.287 -0.344 0.000 0.932 85 K CB -0.124 32.147 32.500 -0.382 0.000 0.716 85 K HN 0.213 nan 8.250 nan 0.000 0.439 86 N N 0.183 118.705 118.700 -0.297 0.000 2.216 86 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 86 N C 1.779 177.081 175.510 -0.347 0.000 1.017 86 N CA 1.120 54.033 53.050 -0.228 0.000 0.861 86 N CB 0.017 38.460 38.487 -0.074 0.000 0.986 86 N HN 0.064 nan 8.380 nan 0.000 0.428 87 V N 0.269 119.797 119.914 -0.643 0.000 2.599 87 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 87 V C 1.138 176.673 176.094 -0.931 0.000 1.046 87 V CA 1.089 62.879 62.300 -0.850 0.000 1.065 87 V CB -0.239 30.794 31.823 -1.317 0.000 0.703 87 V HN 0.353 nan 8.190 nan 0.000 0.464 88 H N -0.626 118.066 119.070 -0.630 0.000 2.784 88 H HA 0.272 4.828 4.556 -0.000 0.000 0.273 88 H C 0.930 175.997 175.328 -0.435 0.000 1.112 88 H CA 0.033 55.683 56.048 -0.664 0.000 1.162 88 H CB -0.063 28.935 29.762 -1.273 0.000 1.586 88 H HN 0.468 nan 8.280 nan 0.000 0.548 89 N N 1.666 120.215 118.700 -0.251 0.000 2.710 89 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 89 N C -0.143 175.285 175.510 -0.138 0.000 1.059 89 N CA 0.120 53.070 53.050 -0.167 0.000 0.720 89 N CB -0.344 38.077 38.487 -0.110 0.000 0.983 89 N HN 0.385 nan 8.380 nan 0.000 0.544 90 R N 1.069 121.467 120.500 -0.170 0.000 2.294 90 R HA 0.380 4.720 4.340 -0.000 0.000 0.319 90 R C -0.185 175.970 176.300 -0.242 0.000 0.984 90 R CA -0.542 55.474 56.100 -0.141 0.000 0.861 90 R CB 0.727 30.977 30.300 -0.083 0.000 1.104 90 R HN 0.188 nan 8.270 nan 0.000 0.451 91 L N 4.538 125.628 121.223 -0.221 0.000 2.270 91 L HA 0.225 4.565 4.340 -0.000 0.000 0.286 91 L C 0.485 177.204 176.870 -0.251 0.000 1.059 91 L CA -0.085 54.601 54.840 -0.257 0.000 0.839 91 L CB 0.915 42.904 42.059 -0.117 0.000 1.221 91 L HN 0.985 nan 8.230 nan 0.000 0.431 92 S N 2.154 117.653 115.700 -0.335 0.000 3.460 92 S HA -0.306 4.163 4.470 -0.000 0.000 0.637 92 S C 0.929 175.333 174.600 -0.326 0.000 2.505 92 S CA 1.222 59.312 58.200 -0.182 0.000 2.686 92 S CB -0.401 62.755 63.200 -0.074 0.000 0.330 92 S HN 0.715 nan 8.310 nan 0.000 1.795 93 Y N 0.846 120.983 120.300 -0.272 0.000 2.314 93 Y HA 0.149 4.699 4.550 -0.000 0.000 0.293 93 Y C 1.918 177.528 175.900 -0.485 0.000 1.129 93 Y CA 1.300 59.147 58.100 -0.422 0.000 1.201 93 Y CB -0.695 37.507 38.460 -0.430 0.000 0.999 93 Y HN 0.632 nan 8.280 nan 0.000 0.541 94 D N -0.399 119.499 120.400 -0.837 0.000 2.340 94 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 94 D C 1.859 177.961 176.300 -0.331 0.000 1.039 94 D CA 0.608 54.156 54.000 -0.754 0.000 0.866 94 D CB -0.227 39.964 40.800 -1.016 0.000 0.913 94 D HN 0.552 nan 8.370 nan 0.000 0.523 95 G N 0.958 109.582 108.800 -0.293 0.000 2.184 95 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 95 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 95 G C 0.588 175.398 174.900 -0.149 0.000 0.975 95 G CA 0.391 45.386 45.100 -0.175 0.000 0.642 95 G HN 0.539 nan 8.290 nan 0.000 0.536 96 N N 0.399 118.983 118.700 -0.193 0.000 2.451 96 N HA 0.215 4.954 4.740 -0.000 0.000 0.271 96 N C 0.633 176.070 175.510 -0.122 0.000 1.410 96 N CA 0.330 53.303 53.050 -0.129 0.000 0.884 96 N CB -0.498 37.927 38.487 -0.102 0.000 1.332 96 N HN 0.421 nan 8.380 nan 0.000 0.498 97 N N -0.524 118.104 118.700 -0.120 0.000 2.741 97 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 97 N C -0.529 174.930 175.510 -0.084 0.000 1.112 97 N CA 0.386 53.418 53.050 -0.031 0.000 0.750 97 N CB -0.856 37.652 38.487 0.034 0.000 1.119 97 N HN 0.416 nan 8.380 nan 0.000 0.561 98 A N 0.431 123.091 122.820 -0.267 0.000 2.603 98 A HA 0.361 4.681 4.320 -0.000 0.000 0.235 98 A C 1.066 178.605 177.584 -0.075 0.000 1.035 98 A CA 0.690 52.553 52.037 -0.291 0.000 0.755 98 A CB 0.155 18.677 19.000 -0.796 0.000 0.954 98 A HN 0.567 nan 8.150 nan 0.000 0.511 99 A N 2.640 125.525 122.820 0.108 0.000 2.540 99 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 99 A C 0.173 178.001 177.584 0.407 0.000 1.061 99 A CA 0.180 52.396 52.037 0.299 0.000 0.758 99 A CB -0.258 18.933 19.000 0.318 0.000 0.991 99 A HN 0.756 nan 8.150 nan 0.000 0.502 100 I N 2.985 123.821 120.570 0.442 0.000 2.321 100 I HA 0.311 4.480 4.170 -0.000 0.000 0.291 100 I C 0.459 176.867 176.117 0.485 0.000 0.998 100 I CA -0.047 61.547 61.300 0.491 0.000 1.227 100 I CB 1.157 39.389 38.000 0.386 0.000 1.368 100 I HN 0.680 nan 8.210 nan 0.000 0.466 101 R N 4.221 124.993 120.500 0.452 0.000 2.589 101 R HA 0.730 5.070 4.340 -0.000 0.000 0.293 101 R C -0.956 175.556 176.300 0.354 0.000 0.963 101 R CA -0.623 55.743 56.100 0.445 0.000 0.905 101 R CB 2.119 32.599 30.300 0.298 0.000 1.144 101 R HN 0.522 nan 8.270 nan 0.000 0.459 102 S N 0.416 116.367 115.700 0.419 0.000 2.540 102 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 102 S C -1.096 173.727 174.600 0.372 0.000 1.123 102 S CA -0.808 57.599 58.200 0.346 0.000 0.907 102 S CB 2.235 65.686 63.200 0.418 0.000 1.081 102 S HN 0.470 nan 8.310 nan 0.000 0.476 103 S N 1.619 117.456 115.700 0.229 0.000 2.482 103 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 103 S C 0.009 174.759 174.600 0.251 0.000 1.091 103 S CA -0.759 57.587 58.200 0.244 0.000 1.057 103 S CB 1.464 64.729 63.200 0.108 0.000 1.031 103 S HN 0.702 nan 8.310 nan 0.000 0.485 104 V N 0.004 120.064 119.914 0.243 0.000 3.234 104 V HA 0.648 4.768 4.120 -0.000 0.000 0.317 104 V C 0.099 176.281 176.094 0.147 0.000 1.147 104 V CA -0.808 61.566 62.300 0.123 0.000 1.037 104 V CB 0.473 32.205 31.823 -0.152 0.000 1.148 104 V HN 0.989 nan 8.190 nan 0.000 0.455 105 H N -1.725 117.449 119.070 0.174 0.000 2.741 105 H HA -0.229 4.327 4.556 0.000 0.000 0.305 105 H C -0.392 175.065 175.328 0.215 0.000 1.169 105 H CA 1.236 57.369 56.048 0.143 0.000 1.144 105 H CB -1.796 27.874 29.762 -0.154 0.000 1.397 105 H HN 0.904 nan 8.280 nan 0.000 0.409 106 Y N 1.297 121.716 120.300 0.198 0.000 2.537 106 Y HA 0.280 4.830 4.550 0.000 0.000 0.339 106 Y C 1.133 177.120 175.900 0.146 0.000 1.066 106 Y CA 1.253 59.417 58.100 0.107 0.000 1.357 106 Y CB 0.441 38.888 38.460 -0.022 0.000 1.175 106 Y HN 0.534 nan 8.280 nan 0.000 0.525 107 S N 3.531 119.037 115.700 -0.323 0.000 3.443 107 S HA -0.265 4.205 4.470 -0.000 0.000 0.635 107 S C -0.849 173.821 174.600 0.116 0.000 2.555 107 S CA 0.749 58.806 58.200 -0.238 0.000 2.778 107 S CB -0.625 62.284 63.200 -0.485 0.000 0.331 107 S HN 0.877 nan 8.310 nan 0.000 1.765 108 Q N 0.187 120.042 119.800 0.092 0.000 2.330 108 Q HA 0.510 4.850 4.340 -0.000 0.000 0.269 108 Q C 0.631 176.714 176.000 0.139 0.000 1.022 108 Q CA 0.004 55.859 55.803 0.087 0.000 0.796 108 Q CB 1.546 30.279 28.738 -0.009 0.000 1.271 108 Q HN 1.680 nan 8.270 nan 0.000 0.450 109 G N 2.098 110.989 108.800 0.152 0.000 2.341 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 109 G C -0.568 174.469 174.900 0.229 0.000 1.021 109 G CA 0.410 45.609 45.100 0.165 0.000 0.905 109 G HN 0.629 nan 8.290 nan 0.000 0.508 110 Y N 1.095 121.487 120.300 0.153 0.000 2.486 110 Y HA 0.395 4.945 4.550 -0.000 0.000 0.348 110 Y C 0.743 176.724 175.900 0.136 0.000 1.000 110 Y CA -1.226 56.976 58.100 0.170 0.000 1.253 110 Y CB 0.441 39.054 38.460 0.255 0.000 1.140 110 Y HN 0.135 nan 8.280 nan 0.000 0.526 111 N N 5.784 124.294 118.700 -0.316 0.000 2.623 111 N HA 0.024 4.764 4.740 -0.000 0.000 0.263 111 N C -0.724 174.366 175.510 -0.701 0.000 1.218 111 N CA 0.244 53.128 53.050 -0.277 0.000 0.949 111 N CB -0.485 38.074 38.487 0.119 0.000 1.270 111 N HN 0.626 nan 8.380 nan 0.000 0.507 112 N N -0.405 117.782 118.700 -0.855 0.000 3.179 112 N HA 0.629 5.369 4.740 -0.000 0.000 0.250 112 N C -1.715 173.726 175.510 -0.115 0.000 1.507 112 N CA -0.393 52.307 53.050 -0.584 0.000 0.883 112 N CB 1.718 39.905 38.487 -0.500 0.000 1.435 112 N HN 0.059 nan 8.380 nan 0.000 0.532 113 A N -0.098 122.744 122.820 0.037 0.000 2.593 113 A HA 0.865 5.185 4.320 -0.000 0.000 0.290 113 A C -1.849 175.843 177.584 0.179 0.000 1.126 113 A CA -0.500 51.545 52.037 0.014 0.000 0.695 113 A CB 1.040 19.985 19.000 -0.091 0.000 1.290 113 A HN 0.647 nan 8.150 nan 0.000 0.414 114 F N -2.762 117.091 119.950 -0.161 0.000 2.744 114 F HA 0.619 5.146 4.527 -0.001 0.000 0.311 114 F C -1.253 174.517 175.800 -0.049 0.000 1.144 114 F CA -1.310 56.656 58.000 -0.057 0.000 0.938 114 F CB 0.931 39.883 39.000 -0.080 0.000 1.292 114 F HN 0.822 nan 8.300 nan 0.000 0.444 115 W N 5.192 126.534 121.300 0.069 0.000 2.338 115 W HA 0.285 4.946 4.660 0.000 0.000 0.307 115 W C -0.321 176.238 176.519 0.068 0.000 1.167 115 W CA -0.428 56.908 57.345 -0.015 0.000 1.208 115 W CB 1.603 31.074 29.460 0.019 0.000 1.228 115 W HN 0.856 nan 8.180 nan 0.000 0.499 116 N N 4.110 122.479 118.700 -0.552 0.000 2.268 116 N HA 0.104 4.843 4.740 -0.000 0.000 0.204 116 N C 1.109 176.317 175.510 -0.504 0.000 1.124 116 N CA 0.591 53.449 53.050 -0.320 0.000 0.838 116 N CB 0.257 38.668 38.487 -0.127 0.000 0.994 116 N HN 0.777 nan 8.380 nan 0.000 0.489 117 G N -1.006 107.250 108.800 -0.908 0.000 2.234 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 117 G C 0.802 175.397 174.900 -0.508 0.000 0.997 117 G CA 0.409 45.246 45.100 -0.438 0.000 0.623 117 G HN 0.452 nan 8.290 nan 0.000 0.514 118 S N -0.532 114.563 115.700 -1.008 0.000 2.691 118 S HA 0.374 4.844 4.470 -0.000 0.000 0.258 118 S C 0.328 174.373 174.600 -0.924 0.000 1.078 118 S CA 1.010 58.827 58.200 -0.638 0.000 1.000 118 S CB 0.832 63.831 63.200 -0.335 0.000 0.942 118 S HN 1.232 nan 8.310 nan 0.000 0.521 119 Q N -0.079 118.884 119.800 -1.395 0.000 2.633 119 Q HA 0.625 4.965 4.340 -0.000 0.000 0.289 119 Q C -1.589 174.093 176.000 -0.530 0.000 0.940 119 Q CA -0.873 54.512 55.803 -0.697 0.000 0.785 119 Q CB 0.925 29.458 28.738 -0.340 0.000 1.467 119 Q HN 0.065 nan 8.270 nan 0.000 0.401 120 M N 1.240 120.809 119.600 -0.052 0.000 2.274 120 M HA 0.600 5.080 4.480 -0.000 0.000 0.344 120 M C -0.982 175.039 176.300 -0.465 0.000 1.161 120 M CA -0.738 54.471 55.300 -0.152 0.000 1.126 120 M CB 1.723 34.365 32.600 0.069 0.000 1.522 120 M HN 0.484 nan 8.290 nan 0.000 0.461 121 V N 2.823 122.182 119.914 -0.926 0.000 2.686 121 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 121 V C -1.592 173.882 176.094 -1.033 0.000 1.065 121 V CA -0.800 60.898 62.300 -1.003 0.000 0.894 121 V CB 1.811 32.605 31.823 -1.713 0.000 1.004 121 V HN 0.656 nan 8.190 nan 0.000 0.424 122 Y N 1.887 122.066 120.300 -0.203 0.000 2.338 122 Y HA 0.707 5.256 4.550 -0.000 0.000 0.333 122 Y C 0.842 176.833 175.900 0.152 0.000 0.968 122 Y CA -0.538 57.548 58.100 -0.023 0.000 1.123 122 Y CB 2.083 40.533 38.460 -0.016 0.000 1.165 122 Y HN 0.768 nan 8.280 nan 0.000 0.452 123 G N 1.062 110.126 108.800 0.440 0.000 2.634 123 G HA2 0.079 4.039 3.960 -0.000 0.000 0.255 123 G HA3 0.079 4.039 3.960 -0.000 0.000 0.255 123 G C 0.139 175.229 174.900 0.318 0.000 1.205 123 G CA -0.389 45.028 45.100 0.528 0.000 0.884 123 G HN 0.690 nan 8.290 nan 0.000 0.549 124 D N -0.255 120.342 120.400 0.329 0.000 2.350 124 D HA 0.225 4.865 4.640 -0.000 0.000 0.213 124 D C 1.636 178.075 176.300 0.231 0.000 1.031 124 D CA 1.221 55.385 54.000 0.274 0.000 0.861 124 D CB 0.200 41.223 40.800 0.371 0.000 0.926 124 D HN 0.901 nan 8.370 nan 0.000 0.520 125 G N 2.122 111.051 108.800 0.216 0.000 2.860 125 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.553 125 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.553 125 G C 0.141 175.161 174.900 0.201 0.000 1.439 125 G CA 0.057 45.294 45.100 0.229 0.000 0.879 125 G HN 0.208 nan 8.290 nan 0.000 0.545 126 D N -0.664 119.845 120.400 0.182 0.000 2.340 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.217 126 D C 1.837 178.193 176.300 0.093 0.000 1.081 126 D CA 1.097 55.170 54.000 0.123 0.000 0.842 126 D CB -0.099 40.761 40.800 0.100 0.000 0.934 126 D HN 2.179 nan 8.370 nan 0.000 0.511 127 G N -0.181 108.682 108.800 0.106 0.000 2.225 127 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 127 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 127 G C 1.023 175.936 174.900 0.021 0.000 0.988 127 G CA 0.517 45.659 45.100 0.069 0.000 0.625 127 G HN 0.427 nan 8.290 nan 0.000 0.527 128 Q N -1.259 118.542 119.800 0.002 0.000 2.581 128 Q HA 0.090 4.430 4.340 -0.000 0.000 0.222 128 Q C 2.592 178.501 176.000 -0.152 0.000 0.904 128 Q CA 1.119 56.885 55.803 -0.060 0.000 0.923 128 Q CB 0.226 28.938 28.738 -0.043 0.000 1.117 128 Q HN 0.471 nan 8.270 nan 0.000 0.618 129 T N 0.239 114.717 114.554 -0.125 0.000 2.857 129 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 129 T C 0.002 174.390 174.700 -0.520 0.000 1.048 129 T CA 1.025 62.946 62.100 -0.298 0.000 1.139 129 T CB 0.072 68.901 68.868 -0.065 0.000 0.874 129 T HN -0.045 nan 8.240 nan 0.000 0.455 130 F N -0.140 119.793 119.950 -0.029 0.000 2.619 130 F HA 0.534 5.061 4.527 -0.000 0.000 0.308 130 F C -0.318 175.504 175.800 0.036 0.000 1.097 130 F CA -1.931 56.087 58.000 0.029 0.000 0.953 130 F CB 1.528 40.572 39.000 0.073 0.000 1.287 130 F HN -0.058 nan 8.300 nan 0.000 0.446 131 I N -0.457 120.278 120.570 0.275 0.000 3.062 131 I HA 0.687 4.857 4.170 -0.000 0.000 0.316 131 I C -2.648 173.597 176.117 0.213 0.000 1.041 131 I CA -2.903 58.516 61.300 0.198 0.000 1.069 131 I CB 1.221 39.298 38.000 0.128 0.000 1.300 131 I HN 0.232 nan 8.210 nan 0.000 0.518 132 P HA 0.021 nan 4.420 nan 0.000 0.260 132 P C 0.221 177.581 177.300 0.099 0.000 1.172 132 P CA 0.295 63.466 63.100 0.119 0.000 0.760 132 P CB 0.375 32.111 31.700 0.060 0.000 0.773 133 L N 3.094 124.382 121.223 0.108 0.000 2.376 133 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 133 L C 2.098 179.021 176.870 0.089 0.000 1.133 133 L CA 1.657 56.566 54.840 0.114 0.000 0.816 133 L CB -0.868 41.226 42.059 0.058 0.000 0.933 133 L HN 0.367 nan 8.230 nan 0.000 0.449 134 S N -1.346 114.281 115.700 -0.122 0.000 2.555 134 S HA -0.014 4.455 4.470 -0.000 0.000 0.230 134 S C 2.017 176.592 174.600 -0.041 0.000 0.978 134 S CA 0.479 58.422 58.200 -0.428 0.000 0.934 134 S CB -0.640 62.050 63.200 -0.850 0.000 0.766 134 S HN 0.387 nan 8.310 nan 0.000 0.533 135 G N 1.248 110.070 108.800 0.037 0.000 2.509 135 G HA2 0.285 4.245 3.960 -0.000 0.000 0.218 135 G HA3 0.285 4.245 3.960 -0.000 0.000 0.218 135 G C 0.580 175.566 174.900 0.144 0.000 1.124 135 G CA 0.216 45.398 45.100 0.137 0.000 0.776 135 G HN 0.692 nan 8.290 nan 0.000 0.547 136 G N -0.058 108.777 108.800 0.058 0.000 2.329 136 G HA2 0.420 4.380 3.960 -0.000 0.000 0.309 136 G HA3 0.420 4.380 3.960 -0.000 0.000 0.309 136 G C 0.754 175.520 174.900 -0.224 0.000 1.110 136 G CA -0.683 44.386 45.100 -0.052 0.000 0.923 136 G HN 0.151 nan 8.290 nan 0.000 0.430 137 I N 1.938 122.167 120.570 -0.569 0.000 2.264 137 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 137 I C 2.258 178.220 176.117 -0.258 0.000 1.111 137 I CA 1.851 62.714 61.300 -0.728 0.000 1.382 137 I CB 0.198 37.637 38.000 -0.934 0.000 1.060 137 I HN 0.608 nan 8.210 nan 0.000 0.418 138 D N 0.244 120.542 120.400 -0.170 0.000 2.178 138 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 138 D C 2.058 178.385 176.300 0.045 0.000 0.974 138 D CA 1.204 55.166 54.000 -0.063 0.000 0.841 138 D CB -0.936 39.823 40.800 -0.068 0.000 0.953 138 D HN 0.302 nan 8.370 nan 0.000 0.478 139 V N 0.785 120.726 119.914 0.045 0.000 2.295 139 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 139 V C 2.866 179.109 176.094 0.249 0.000 1.049 139 V CA 1.410 63.785 62.300 0.124 0.000 1.024 139 V CB -0.544 31.357 31.823 0.129 0.000 0.648 139 V HN 0.127 nan 8.190 nan 0.000 0.447 140 V N 0.449 120.501 119.914 0.230 0.000 2.255 140 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 140 V C 2.747 178.998 176.094 0.261 0.000 1.051 140 V CA 2.224 64.719 62.300 0.324 0.000 1.018 140 V CB -1.233 30.742 31.823 0.253 0.000 0.641 140 V HN 0.561 nan 8.190 nan 0.000 0.445 141 A N -0.717 122.203 122.820 0.167 0.000 1.933 141 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 141 A C 2.078 179.757 177.584 0.158 0.000 1.175 141 A CA 2.261 54.386 52.037 0.146 0.000 0.628 141 A CB -0.907 18.119 19.000 0.044 0.000 0.814 141 A HN 0.799 nan 8.150 nan 0.000 0.444 142 H N -0.215 118.896 119.070 0.067 0.000 2.290 142 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 142 H C 1.993 177.318 175.328 -0.005 0.000 1.087 142 H CA 2.057 58.121 56.048 0.027 0.000 1.291 142 H CB 0.112 29.911 29.762 0.061 0.000 1.369 142 H HN 0.408 nan 8.280 nan 0.000 0.492 143 E N 0.247 120.645 120.200 0.329 0.000 2.072 143 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 143 E C 2.362 179.042 176.600 0.133 0.000 0.985 143 E CA 0.748 57.350 56.400 0.336 0.000 0.801 143 E CB -0.503 29.370 29.700 0.288 0.000 0.750 143 E HN 0.425 nan 8.360 nan 0.000 0.452 144 L N 1.306 122.581 121.223 0.087 0.000 2.201 144 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 144 L C 2.027 178.765 176.870 -0.220 0.000 1.105 144 L CA 1.622 56.413 54.840 -0.081 0.000 0.775 144 L CB -0.701 41.413 42.059 0.092 0.000 0.913 144 L HN 0.005 nan 8.230 nan 0.000 0.440 145 T N -1.456 113.033 114.554 -0.107 0.000 2.867 145 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 145 T C 1.687 176.230 174.700 -0.262 0.000 1.057 145 T CA 1.183 63.206 62.100 -0.129 0.000 1.136 145 T CB -0.402 68.489 68.868 0.039 0.000 0.874 145 T HN 0.434 nan 8.240 nan 0.000 0.466 146 H N 1.120 120.037 119.070 -0.255 0.000 2.387 146 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 146 H C 2.512 177.491 175.328 -0.581 0.000 1.099 146 H CA 1.359 57.224 56.048 -0.305 0.000 1.315 146 H CB -0.497 29.155 29.762 -0.183 0.000 1.380 146 H HN 0.422 nan 8.280 nan 0.000 0.513 147 A N 0.420 122.660 122.820 -0.967 0.000 1.897 147 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 147 A C 2.856 180.245 177.584 -0.324 0.000 1.181 147 A CA 1.253 52.600 52.037 -1.150 0.000 0.620 147 A CB -0.734 16.959 19.000 -2.179 0.000 0.821 147 A HN 0.202 nan 8.150 nan 0.000 0.443 148 V N 0.000 119.726 119.914 -0.314 0.000 2.252 148 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 148 V C 2.756 178.801 176.094 -0.081 0.000 1.056 148 V CA 2.636 64.811 62.300 -0.208 0.000 1.022 148 V CB -1.453 30.126 31.823 -0.406 0.000 0.641 148 V HN 0.600 nan 8.190 nan 0.000 0.445 149 T N -0.426 114.083 114.554 -0.074 0.000 2.684 149 T HA -0.236 4.113 4.350 -0.000 0.000 0.267 149 T C 1.645 176.359 174.700 0.024 0.000 1.036 149 T CA 1.840 63.941 62.100 0.002 0.000 1.148 149 T CB -0.506 68.404 68.868 0.071 0.000 0.863 149 T HN 0.485 nan 8.240 nan 0.000 0.436 150 D N 0.149 120.563 120.400 0.023 0.000 2.149 150 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 150 D C 1.528 177.781 176.300 -0.077 0.000 1.001 150 D CA 1.293 55.295 54.000 0.003 0.000 0.849 150 D CB -0.314 40.516 40.800 0.050 0.000 0.939 150 D HN 0.504 nan 8.370 nan 0.000 0.449 151 Y N -0.190 120.104 120.300 -0.011 0.000 2.523 151 Y HA 0.051 4.601 4.550 -0.000 0.000 0.279 151 Y C 2.050 177.925 175.900 -0.041 0.000 1.139 151 Y CA 0.783 58.883 58.100 -0.000 0.000 1.296 151 Y CB 0.151 38.626 38.460 0.026 0.000 1.045 151 Y HN 0.051 nan 8.280 nan 0.000 0.538 152 T N -4.175 110.405 114.554 0.044 0.000 2.818 152 T HA 0.336 4.686 4.350 -0.000 0.000 0.177 152 T C 2.163 176.841 174.700 -0.037 0.000 0.760 152 T CA 0.331 62.413 62.100 -0.031 0.000 1.490 152 T CB -0.781 68.022 68.868 -0.108 0.000 2.555 152 T HN -0.075 nan 8.240 nan 0.000 0.410 153 A N 1.015 123.814 122.820 -0.036 0.000 1.978 153 A HA 0.345 4.665 4.320 -0.000 0.000 0.220 153 A C 2.241 179.828 177.584 0.004 0.000 1.170 153 A CA 1.895 53.924 52.037 -0.012 0.000 0.636 153 A CB -1.819 17.187 19.000 0.011 0.000 0.810 153 A HN 2.035 nan 8.150 nan 0.000 0.448 154 G N -1.225 107.581 108.800 0.010 0.000 2.225 154 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 154 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 154 G C 0.111 175.041 174.900 0.049 0.000 1.024 154 G CA 0.265 45.375 45.100 0.016 0.000 0.784 154 G HN 0.596 nan 8.290 nan 0.000 0.507 155 L N -0.457 120.811 121.223 0.076 0.000 2.776 155 L HA -0.015 4.324 4.340 -0.000 0.000 0.283 155 L C 1.300 178.248 176.870 0.130 0.000 1.194 155 L CA -0.017 54.888 54.840 0.107 0.000 0.947 155 L CB 0.117 42.260 42.059 0.141 0.000 1.255 155 L HN 0.205 nan 8.230 nan 0.000 0.481 156 I N 4.013 124.647 120.570 0.106 0.000 2.634 156 I HA -0.112 4.058 4.170 -0.000 0.000 0.284 156 I C 0.294 176.505 176.117 0.157 0.000 1.124 156 I CA 0.407 61.777 61.300 0.116 0.000 1.417 156 I CB 0.345 38.388 38.000 0.072 0.000 1.396 156 I HN 0.307 nan 8.210 nan 0.000 0.571 157 Y N 7.033 127.350 120.300 0.028 0.000 2.930 157 Y HA 0.211 4.761 4.550 -0.000 0.000 0.386 157 Y C 0.032 175.948 175.900 0.027 0.000 1.185 157 Y CA -0.088 58.026 58.100 0.024 0.000 1.922 157 Y CB -0.605 37.856 38.460 0.001 0.000 2.006 157 Y HN 0.562 nan 8.280 nan 0.000 0.431 158 Q N 0.281 120.044 119.800 -0.061 0.000 2.472 158 Q HA 0.387 4.727 4.340 -0.000 0.000 0.281 158 Q C -0.527 175.436 176.000 -0.061 0.000 0.997 158 Q CA -1.102 54.659 55.803 -0.070 0.000 0.828 158 Q CB 1.395 30.132 28.738 -0.002 0.000 1.443 158 Q HN 0.274 nan 8.270 nan 0.000 0.390 159 N N 0.952 119.616 118.700 -0.060 0.000 1.220 159 N HA -0.285 4.455 4.740 -0.000 0.000 0.114 159 N C 0.584 176.050 175.510 -0.073 0.000 0.835 159 N CA 1.540 54.553 53.050 -0.063 0.000 0.863 159 N CB -0.807 37.643 38.487 -0.061 0.000 0.992 159 N HN 0.899 nan 8.380 nan 0.000 0.632 160 E N 0.405 120.528 120.200 -0.128 0.000 2.072 160 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 160 E C 1.796 178.458 176.600 0.105 0.000 0.985 160 E CA 1.559 57.846 56.400 -0.188 0.000 0.801 160 E CB -0.117 29.334 29.700 -0.414 0.000 0.750 160 E HN 0.452 nan 8.360 nan 0.000 0.452 161 S N 0.237 115.981 115.700 0.073 0.000 2.368 161 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 161 S C 2.040 176.712 174.600 0.121 0.000 1.030 161 S CA 1.046 59.318 58.200 0.120 0.000 0.999 161 S CB -0.412 62.837 63.200 0.082 0.000 0.844 161 S HN 0.453 nan 8.310 nan 0.000 0.459 162 G N 1.227 110.047 108.800 0.033 0.000 2.408 162 G HA2 0.037 3.997 3.960 -0.000 0.000 0.217 162 G HA3 0.037 3.997 3.960 -0.000 0.000 0.217 162 G C 1.528 176.388 174.900 -0.067 0.000 1.150 162 G CA 0.741 45.785 45.100 -0.092 0.000 0.776 162 G HN 0.574 nan 8.290 nan 0.000 0.542 163 A N 0.767 123.624 122.820 0.062 0.000 1.933 163 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 163 A C 2.361 180.098 177.584 0.255 0.000 1.175 163 A CA 1.142 53.293 52.037 0.190 0.000 0.628 163 A CB -0.302 18.941 19.000 0.404 0.000 0.814 163 A HN 0.383 nan 8.150 nan 0.000 0.444 164 I N -0.118 120.643 120.570 0.318 0.000 2.252 164 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 164 I C 2.514 178.760 176.117 0.215 0.000 1.102 164 I CA 1.311 62.761 61.300 0.251 0.000 1.385 164 I CB -0.497 37.661 38.000 0.264 0.000 1.064 164 I HN 0.396 nan 8.210 nan 0.000 0.414 165 N N 1.134 119.964 118.700 0.217 0.000 2.036 165 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 165 N C 1.788 177.467 175.510 0.281 0.000 1.037 165 N CA 1.746 54.955 53.050 0.266 0.000 0.855 165 N CB -0.117 38.578 38.487 0.346 0.000 1.033 165 N HN 0.241 nan 8.380 nan 0.000 0.423 166 E N 0.747 121.113 120.200 0.277 0.000 2.049 166 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 166 E C 1.905 178.605 176.600 0.167 0.000 1.007 166 E CA 1.254 57.806 56.400 0.253 0.000 0.809 166 E CB -0.643 29.135 29.700 0.130 0.000 0.749 166 E HN 0.487 nan 8.360 nan 0.000 0.450 167 A N 1.513 124.424 122.820 0.152 0.000 1.908 167 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 167 A C 2.241 179.879 177.584 0.091 0.000 1.181 167 A CA 1.330 53.437 52.037 0.117 0.000 0.627 167 A CB -0.554 18.508 19.000 0.105 0.000 0.818 167 A HN 0.176 nan 8.150 nan 0.000 0.445 168 I N 0.269 120.925 120.570 0.144 0.000 2.151 168 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 168 I C 2.593 178.787 176.117 0.128 0.000 1.080 168 I CA 1.956 63.377 61.300 0.201 0.000 1.339 168 I CB -1.549 36.624 38.000 0.288 0.000 1.039 168 I HN 0.242 nan 8.210 nan 0.000 0.409 169 S N 0.455 116.100 115.700 -0.092 0.000 2.383 169 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 169 S C 1.579 176.092 174.600 -0.145 0.000 1.026 169 S CA 1.237 59.206 58.200 -0.385 0.000 0.981 169 S CB -0.186 62.208 63.200 -1.344 0.000 0.818 169 S HN 0.432 nan 8.310 nan 0.000 0.472 170 D N 1.320 121.746 120.400 0.042 0.000 2.117 170 D HA -0.002 4.638 4.640 -0.000 0.000 0.198 170 D C 1.830 178.146 176.300 0.027 0.000 0.982 170 D CA 0.769 54.864 54.000 0.159 0.000 0.828 170 D CB -0.334 40.573 40.800 0.178 0.000 0.967 170 D HN 0.337 nan 8.370 nan 0.000 0.464 171 I N -0.016 120.514 120.570 -0.066 0.000 2.142 171 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 171 I C 2.024 177.937 176.117 -0.339 0.000 1.078 171 I CA 0.977 62.125 61.300 -0.253 0.000 1.343 171 I CB -0.207 37.501 38.000 -0.486 0.000 1.046 171 I HN -0.101 nan 8.210 nan 0.000 0.405 172 F N 0.671 120.605 119.950 -0.028 0.000 2.259 172 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 172 F C 2.484 178.161 175.800 -0.205 0.000 1.088 172 F CA 1.121 59.063 58.000 -0.096 0.000 1.358 172 F CB -1.365 37.670 39.000 0.059 0.000 1.040 172 F HN 0.008 nan 8.300 nan 0.000 0.505 173 G N -0.626 108.193 108.800 0.032 0.000 2.446 173 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 173 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 173 G C 1.771 176.613 174.900 -0.097 0.000 1.168 173 G CA 1.602 46.701 45.100 -0.002 0.000 0.771 173 G HN 0.289 nan 8.290 nan 0.000 0.551 174 T N 1.296 115.781 114.554 -0.116 0.000 2.746 174 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 174 T C 2.446 177.040 174.700 -0.176 0.000 1.039 174 T CA 0.918 62.908 62.100 -0.183 0.000 1.142 174 T CB -0.205 68.510 68.868 -0.254 0.000 0.866 174 T HN 0.151 nan 8.240 nan 0.000 0.444 175 L N 0.787 121.867 121.223 -0.237 0.000 2.083 175 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 175 L C 2.650 179.320 176.870 -0.332 0.000 1.083 175 L CA 0.806 55.512 54.840 -0.223 0.000 0.752 175 L CB -0.767 41.195 42.059 -0.162 0.000 0.899 175 L HN 0.150 nan 8.230 nan 0.000 0.433 176 V N 0.048 119.620 119.914 -0.571 0.000 2.287 176 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 176 V C 2.495 178.513 176.094 -0.127 0.000 1.053 176 V CA 2.127 64.147 62.300 -0.466 0.000 1.027 176 V CB -0.538 31.044 31.823 -0.403 0.000 0.646 176 V HN 0.518 nan 8.190 nan 0.000 0.447 177 E N -0.361 119.742 120.200 -0.162 0.000 2.085 177 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 177 E C 2.082 178.571 176.600 -0.186 0.000 0.994 177 E CA 1.775 58.058 56.400 -0.196 0.000 0.801 177 E CB -0.201 29.333 29.700 -0.276 0.000 0.743 177 E HN 0.575 nan 8.360 nan 0.000 0.453 178 F N -0.444 119.401 119.950 -0.176 0.000 2.146 178 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 178 F C 2.268 178.052 175.800 -0.025 0.000 1.096 178 F CA 1.516 59.442 58.000 -0.124 0.000 1.275 178 F CB -0.627 38.270 39.000 -0.172 0.000 1.008 178 F HN 0.178 nan 8.300 nan 0.000 0.480 179 Y N 0.585 120.931 120.300 0.078 0.000 2.165 179 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 179 Y C 2.276 178.204 175.900 0.047 0.000 1.155 179 Y CA 1.544 59.692 58.100 0.079 0.000 1.164 179 Y CB -0.616 37.925 38.460 0.136 0.000 0.978 179 Y HN -0.018 nan 8.280 nan 0.000 0.513 180 A N 0.048 122.886 122.820 0.031 0.000 2.066 180 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 180 A C 1.258 178.799 177.584 -0.071 0.000 1.157 180 A CA 1.019 53.031 52.037 -0.041 0.000 0.670 180 A CB -0.617 18.413 19.000 0.050 0.000 0.804 180 A HN 0.690 nan 8.150 nan 0.000 0.453 181 N N -1.230 117.424 118.700 -0.078 0.000 2.754 181 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 181 N C -1.153 174.302 175.510 -0.092 0.000 1.093 181 N CA 0.897 53.896 53.050 -0.085 0.000 0.699 181 N CB -1.150 37.303 38.487 -0.058 0.000 1.016 181 N HN 0.377 nan 8.380 nan 0.000 0.552 182 K N 1.354 121.687 120.400 -0.111 0.000 2.449 182 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 182 K C 0.157 176.670 176.600 -0.146 0.000 0.989 182 K CA -0.625 55.607 56.287 -0.093 0.000 0.916 182 K CB 0.684 33.161 32.500 -0.039 0.000 1.136 182 K HN 0.236 nan 8.250 nan 0.000 0.439 183 N N 1.824 120.442 118.700 -0.138 0.000 2.699 183 N HA -0.146 4.594 4.740 -0.000 0.000 0.256 183 N C -2.371 172.977 175.510 -0.271 0.000 0.993 183 N CA 0.519 53.475 53.050 -0.157 0.000 0.759 183 N CB -1.079 37.346 38.487 -0.103 0.000 0.906 183 N HN 0.451 nan 8.380 nan 0.000 0.541 184 P HA 0.269 nan 4.420 nan 0.000 0.274 184 P C -0.127 176.705 177.300 -0.780 0.000 1.231 184 P CA 0.263 62.848 63.100 -0.858 0.000 0.790 184 P CB 0.947 31.742 31.700 -1.508 0.000 0.951 185 D N -0.498 119.473 120.400 -0.715 0.000 2.779 185 D HA 0.265 4.905 4.640 -0.000 0.000 0.331 185 D C -1.147 175.063 176.300 -0.150 0.000 1.331 185 D CA -0.615 53.255 54.000 -0.218 0.000 0.866 185 D CB -0.137 40.628 40.800 -0.058 0.000 1.409 185 D HN 0.235 nan 8.370 nan 0.000 0.486 186 W N 0.171 121.556 121.300 0.141 0.000 3.067 186 W HA 0.328 4.988 4.660 -0.000 0.000 0.417 186 W C -0.146 176.394 176.519 0.034 0.000 1.029 186 W CA -0.388 57.035 57.345 0.130 0.000 1.992 186 W CB 0.569 30.108 29.460 0.132 0.000 1.122 186 W HN 0.086 nan 8.180 nan 0.000 0.681 187 E N 0.669 120.960 120.200 0.152 0.000 2.232 187 E HA 0.420 4.769 4.350 -0.000 0.000 0.264 187 E C -0.258 176.366 176.600 0.039 0.000 0.973 187 E CA -0.808 55.656 56.400 0.105 0.000 0.849 187 E CB 2.235 31.993 29.700 0.096 0.000 1.198 187 E HN -0.220 nan 8.360 nan 0.000 0.407 188 I N 0.430 121.007 120.570 0.011 0.000 2.418 188 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 188 I C 1.050 177.130 176.117 -0.061 0.000 1.008 188 I CA -0.249 61.040 61.300 -0.018 0.000 1.104 188 I CB 0.494 38.496 38.000 0.002 0.000 1.264 188 I HN 0.819 nan 8.210 nan 0.000 0.438 189 G N 5.293 114.078 108.800 -0.025 0.000 2.143 189 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.249 189 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.249 189 G C 0.992 175.927 174.900 0.060 0.000 0.981 189 G CA 0.517 45.635 45.100 0.030 0.000 0.665 189 G HN 0.736 nan 8.290 nan 0.000 0.528 190 E N 0.883 121.094 120.200 0.018 0.000 2.160 190 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 190 E C 1.325 177.960 176.600 0.058 0.000 0.991 190 E CA 1.674 58.100 56.400 0.045 0.000 0.810 190 E CB -0.415 29.299 29.700 0.023 0.000 0.742 190 E HN 0.407 nan 8.360 nan 0.000 0.466 191 D N 0.781 121.205 120.400 0.040 0.000 2.269 191 D HA -0.074 4.565 4.640 -0.000 0.000 0.208 191 D C 1.907 178.257 176.300 0.084 0.000 0.963 191 D CA 1.616 55.640 54.000 0.040 0.000 0.864 191 D CB 0.404 41.208 40.800 0.007 0.000 0.936 191 D HN 0.373 nan 8.370 nan 0.000 0.505 192 V N -3.033 116.970 119.914 0.148 0.000 3.604 192 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 192 V C 0.309 176.553 176.094 0.250 0.000 1.399 192 V CA -0.600 61.835 62.300 0.224 0.000 1.034 192 V CB -0.652 31.352 31.823 0.301 0.000 0.824 192 V HN -0.099 nan 8.190 nan 0.000 0.439 193 Y N 3.917 124.196 120.300 -0.035 0.000 2.319 193 Y HA 0.455 5.004 4.550 -0.000 0.000 0.328 193 Y C 1.195 176.932 175.900 -0.271 0.000 1.133 193 Y CA 0.331 58.208 58.100 -0.370 0.000 1.265 193 Y CB 0.562 38.806 38.460 -0.360 0.000 1.218 193 Y HN 0.628 nan 8.280 nan 0.000 0.508 194 T N 5.012 119.062 114.554 -0.840 0.000 2.964 194 T HA -0.122 4.228 4.350 -0.000 0.000 0.458 194 T C -1.908 172.617 174.700 -0.292 0.000 0.776 194 T CA 0.107 61.818 62.100 -0.649 0.000 2.376 194 T CB -1.233 67.126 68.868 -0.848 0.000 1.655 194 T HN 0.674 nan 8.240 nan 0.000 0.574 195 P HA -0.006 nan 4.420 nan 0.000 0.223 195 P C 1.602 178.855 177.300 -0.078 0.000 1.144 195 P CA 1.443 64.492 63.100 -0.085 0.000 0.783 195 P CB -0.456 31.219 31.700 -0.041 0.000 0.771 196 G N -0.992 107.745 108.800 -0.105 0.000 3.042 196 G HA2 0.215 4.175 3.960 -0.000 0.000 0.212 196 G HA3 0.215 4.175 3.960 -0.000 0.000 0.212 196 G C 0.512 175.365 174.900 -0.077 0.000 1.166 196 G CA -0.044 45.009 45.100 -0.079 0.000 0.767 196 G HN 0.238 nan 8.290 nan 0.000 0.546 197 I N 0.662 121.172 120.570 -0.100 0.000 2.447 197 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 197 I C -0.225 175.865 176.117 -0.045 0.000 1.023 197 I CA -0.572 60.684 61.300 -0.074 0.000 1.083 197 I CB 2.270 40.209 38.000 -0.102 0.000 1.245 197 I HN -0.142 nan 8.210 nan 0.000 0.434 198 S N 3.571 119.261 115.700 -0.017 0.000 2.580 198 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 198 S C 1.062 175.677 174.600 0.025 0.000 1.329 198 S CA 0.710 58.910 58.200 0.002 0.000 1.036 198 S CB 0.905 64.106 63.200 0.003 0.000 0.919 198 S HN 1.084 nan 8.310 nan 0.000 0.515 199 G N 3.151 111.973 108.800 0.037 0.000 2.168 199 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 199 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 199 G C -0.175 174.792 174.900 0.111 0.000 0.997 199 G CA 0.575 45.711 45.100 0.061 0.000 0.708 199 G HN 0.867 nan 8.290 nan 0.000 0.520 200 D N -0.368 120.109 120.400 0.129 0.000 2.494 200 D HA 0.819 5.458 4.640 -0.000 0.000 0.259 200 D C 0.449 176.840 176.300 0.151 0.000 1.109 200 D CA 0.056 54.185 54.000 0.217 0.000 1.040 200 D CB 1.358 42.294 40.800 0.228 0.000 1.175 200 D HN 1.012 nan 8.370 nan 0.000 0.584 201 S N -1.897 113.760 115.700 -0.072 0.000 2.655 201 S HA 0.266 4.736 4.470 -0.000 0.000 0.266 201 S C 0.462 174.452 174.600 -1.017 0.000 1.149 201 S CA -0.858 57.142 58.200 -0.333 0.000 0.818 201 S CB 0.251 63.362 63.200 -0.149 0.000 1.130 201 S HN 0.328 nan 8.310 nan 0.000 0.476 202 L N 0.057 120.751 121.223 -0.882 0.000 2.209 202 L HA 0.347 4.687 4.340 -0.000 0.000 0.207 202 L C 1.006 177.540 176.870 -0.560 0.000 1.094 202 L CA 0.805 55.128 54.840 -0.862 0.000 0.790 202 L CB -0.144 41.598 42.059 -0.528 0.000 0.932 202 L HN 0.504 nan 8.230 nan 0.000 0.447 203 R N -1.659 118.644 120.500 -0.329 0.000 2.680 203 R HA 0.380 4.720 4.340 -0.000 0.000 0.269 203 R C -1.214 175.185 176.300 0.164 0.000 1.026 203 R CA -0.397 55.706 56.100 0.004 0.000 0.889 203 R CB 2.213 32.540 30.300 0.045 0.000 1.241 203 R HN -0.202 nan 8.270 nan 0.000 0.463 204 S N 1.748 117.619 115.700 0.285 0.000 2.473 204 S HA 0.351 4.820 4.470 -0.000 0.000 0.307 204 S C 0.688 175.333 174.600 0.074 0.000 1.094 204 S CA -0.655 57.650 58.200 0.175 0.000 1.070 204 S CB 1.233 64.502 63.200 0.115 0.000 1.019 204 S HN 0.673 nan 8.310 nan 0.000 0.480 205 M N 3.049 122.693 119.600 0.072 0.000 2.435 205 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 205 M C 2.110 178.271 176.300 -0.233 0.000 1.104 205 M CA 0.820 56.140 55.300 0.034 0.000 1.140 205 M CB -0.280 32.467 32.600 0.244 0.000 1.372 205 M HN 0.795 nan 8.290 nan 0.000 0.456 206 S N -0.882 114.538 115.700 -0.466 0.000 2.446 206 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 206 S C 0.585 174.799 174.600 -0.644 0.000 1.016 206 S CA 0.694 58.182 58.200 -1.187 0.000 0.943 206 S CB -0.007 62.383 63.200 -1.350 0.000 0.786 206 S HN 0.389 nan 8.310 nan 0.000 0.508 207 D N 0.995 121.190 120.400 -0.342 0.000 2.586 207 D HA 0.397 5.037 4.640 -0.000 0.000 0.254 207 D C -2.579 173.642 176.300 -0.132 0.000 1.248 207 D CA -1.992 51.873 54.000 -0.225 0.000 0.843 207 D CB 1.356 42.029 40.800 -0.211 0.000 1.332 207 D HN -0.077 nan 8.370 nan 0.000 0.523 208 P HA -0.054 nan 4.420 nan 0.000 0.219 208 P C 1.205 178.515 177.300 0.018 0.000 1.146 208 P CA 0.968 64.077 63.100 0.015 0.000 0.808 208 P CB 0.305 32.033 31.700 0.048 0.000 0.779 209 A N -0.174 122.644 122.820 -0.003 0.000 2.067 209 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 209 A C 2.219 179.754 177.584 -0.081 0.000 1.158 209 A CA 1.338 53.376 52.037 0.002 0.000 0.661 209 A CB -1.132 17.888 19.000 0.032 0.000 0.801 209 A HN 0.108 nan 8.150 nan 0.000 0.452 210 K N -1.459 118.820 120.400 -0.202 0.000 2.127 210 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 210 K C 0.129 176.402 176.600 -0.544 0.000 1.047 210 K CA 1.775 57.796 56.287 -0.442 0.000 0.927 210 K CB -0.225 31.869 32.500 -0.678 0.000 0.716 210 K HN 0.602 nan 8.250 nan 0.000 0.450 211 Y N -0.895 119.403 120.300 -0.002 0.000 2.720 211 Y HA 0.295 4.845 4.550 -0.000 0.000 0.268 211 Y C 0.878 176.780 175.900 0.003 0.000 1.142 211 Y CA -0.158 57.940 58.100 -0.004 0.000 1.193 211 Y CB 1.032 39.477 38.460 -0.025 0.000 1.176 211 Y HN 0.243 nan 8.280 nan 0.000 0.542 212 G N -0.354 108.501 108.800 0.090 0.000 2.157 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 212 G C -0.295 174.651 174.900 0.078 0.000 0.979 212 G CA -0.043 45.102 45.100 0.074 0.000 0.650 212 G HN 0.279 nan 8.290 nan 0.000 0.529 213 D N 1.725 122.181 120.400 0.093 0.000 2.210 213 D HA 0.465 5.104 4.640 -0.000 0.000 0.249 213 D C -1.952 174.419 176.300 0.118 0.000 1.062 213 D CA -1.237 52.825 54.000 0.103 0.000 0.891 213 D CB 1.685 42.554 40.800 0.115 0.000 1.186 213 D HN 0.150 nan 8.370 nan 0.000 0.432 214 P HA 0.053 nan 4.420 nan 0.000 0.269 214 P C -0.105 177.314 177.300 0.198 0.000 1.209 214 P CA -0.096 63.109 63.100 0.175 0.000 0.776 214 P CB 0.800 32.608 31.700 0.180 0.000 0.876 215 D N -0.926 119.639 120.400 0.276 0.000 2.563 215 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 215 D C 0.026 176.656 176.300 0.551 0.000 1.282 215 D CA 0.069 54.279 54.000 0.351 0.000 0.816 215 D CB -0.263 40.755 40.800 0.363 0.000 1.066 215 D HN 0.438 nan 8.370 nan 0.000 0.501 216 H N -0.869 118.372 119.070 0.285 0.000 3.112 216 H HA 0.054 4.610 4.556 -0.000 0.000 0.347 216 H C -0.705 174.738 175.328 0.193 0.000 1.188 216 H CA -0.538 55.628 56.048 0.196 0.000 1.240 216 H CB 1.144 30.846 29.762 -0.100 0.000 1.920 216 H HN -0.194 nan 8.280 nan 0.000 0.535 217 Y N 3.158 123.321 120.300 -0.228 0.000 2.193 217 Y HA -0.304 4.246 4.550 -0.000 0.000 0.285 217 Y C 2.604 178.563 175.900 0.098 0.000 1.166 217 Y CA 2.830 60.923 58.100 -0.011 0.000 1.181 217 Y CB -0.045 38.375 38.460 -0.068 0.000 0.976 217 Y HN 0.626 nan 8.280 nan 0.000 0.520 218 S N -0.608 115.264 115.700 0.287 0.000 2.419 218 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 218 S C 1.540 176.170 174.600 0.050 0.000 1.019 218 S CA 1.451 59.750 58.200 0.165 0.000 0.982 218 S CB -0.409 62.906 63.200 0.192 0.000 0.789 218 S HN 0.524 nan 8.310 nan 0.000 0.490 219 K N 1.493 121.949 120.400 0.093 0.000 2.387 219 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 219 K C 0.443 177.078 176.600 0.058 0.000 1.022 219 K CA -0.317 56.015 56.287 0.075 0.000 1.128 219 K CB 0.206 32.783 32.500 0.128 0.000 0.853 219 K HN 0.612 nan 8.250 nan 0.000 0.523 220 R N 0.602 121.082 120.500 -0.032 0.000 2.640 220 R HA -0.053 4.287 4.340 -0.000 0.000 0.270 220 R C -0.543 175.765 176.300 0.012 0.000 1.024 220 R CA -0.222 55.852 56.100 -0.043 0.000 1.085 220 R CB 0.047 30.169 30.300 -0.297 0.000 0.963 220 R HN -0.058 nan 8.270 nan 0.000 0.426 221 Y N 2.704 122.980 120.300 -0.041 0.000 2.402 221 Y HA 0.063 4.613 4.550 -0.000 0.000 0.333 221 Y C 0.736 176.597 175.900 -0.065 0.000 1.076 221 Y CA 0.544 58.625 58.100 -0.031 0.000 1.299 221 Y CB 1.214 39.678 38.460 0.006 0.000 1.197 221 Y HN 0.854 nan 8.280 nan 0.000 0.517 222 T N 1.397 115.577 114.554 -0.623 0.000 3.044 222 T HA 0.373 4.723 4.350 -0.000 0.000 0.260 222 T C 0.889 175.207 174.700 -0.637 0.000 1.019 222 T CA 0.129 61.929 62.100 -0.500 0.000 0.921 222 T CB -0.289 68.404 68.868 -0.292 0.000 1.053 222 T HN 0.732 nan 8.240 nan 0.000 0.533 223 G N 1.648 109.693 108.800 -1.260 0.000 2.486 223 G HA2 0.385 4.345 3.960 -0.000 0.000 0.272 223 G HA3 0.385 4.345 3.960 -0.000 0.000 0.272 223 G C 0.956 175.692 174.900 -0.273 0.000 1.426 223 G CA 0.392 45.060 45.100 -0.720 0.000 1.058 223 G HN 0.379 nan 8.290 nan 0.000 0.531 224 T N -2.754 111.817 114.554 0.028 0.000 2.985 224 T HA 0.222 4.572 4.350 -0.000 0.000 0.254 224 T C 0.956 175.764 174.700 0.180 0.000 1.021 224 T CA -0.018 62.136 62.100 0.090 0.000 0.957 224 T CB 0.046 68.942 68.868 0.047 0.000 1.047 224 T HN 0.481 nan 8.240 nan 0.000 0.511 225 Q N 1.676 121.646 119.800 0.283 0.000 2.474 225 Q HA 0.200 4.540 4.340 -0.000 0.000 0.256 225 Q C -0.016 176.081 176.000 0.162 0.000 1.048 225 Q CA 0.222 56.136 55.803 0.185 0.000 0.922 225 Q CB 0.126 28.943 28.738 0.132 0.000 1.288 225 Q HN 0.313 nan 8.270 nan 0.000 0.484 226 D N 0.829 121.290 120.400 0.101 0.000 2.751 226 D HA -0.237 4.403 4.640 -0.000 0.000 0.233 226 D C -1.063 175.297 176.300 0.099 0.000 1.149 226 D CA 1.157 55.227 54.000 0.116 0.000 0.682 226 D CB -1.702 39.146 40.800 0.081 0.000 1.068 226 D HN 0.879 nan 8.370 nan 0.000 0.429 227 N N -1.285 117.471 118.700 0.092 0.000 2.727 227 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 227 N C 0.826 176.356 175.510 0.034 0.000 1.048 227 N CA 1.520 54.599 53.050 0.047 0.000 0.714 227 N CB -1.246 37.239 38.487 -0.003 0.000 0.959 227 N HN 0.928 nan 8.380 nan 0.000 0.544 228 G N -1.662 107.208 108.800 0.116 0.000 2.171 228 G HA2 0.137 4.097 3.960 -0.000 0.000 0.238 228 G HA3 0.137 4.097 3.960 -0.000 0.000 0.238 228 G C 0.771 175.806 174.900 0.226 0.000 1.039 228 G CA 0.490 45.670 45.100 0.134 0.000 0.759 228 G HN 1.603 nan 8.290 nan 0.000 0.501 229 G N -2.193 106.769 108.800 0.269 0.000 2.248 229 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.263 229 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.263 229 G C 1.617 176.568 174.900 0.083 0.000 1.082 229 G CA 1.334 46.551 45.100 0.195 0.000 0.863 229 G HN 2.140 nan 8.290 nan 0.000 0.495 230 V N -3.471 116.420 119.914 -0.038 0.000 2.427 230 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 230 V C 1.997 177.995 176.094 -0.160 0.000 1.051 230 V CA 2.522 64.702 62.300 -0.200 0.000 1.048 230 V CB -0.673 30.785 31.823 -0.608 0.000 0.666 230 V HN 0.526 nan 8.190 nan 0.000 0.456 231 H N -0.740 118.357 119.070 0.045 0.000 2.539 231 H HA 0.418 4.974 4.556 -0.000 0.000 0.267 231 H C 1.787 177.156 175.328 0.069 0.000 0.982 231 H CA 0.995 57.096 56.048 0.089 0.000 1.146 231 H CB 0.205 30.015 29.762 0.081 0.000 1.382 231 H HN 0.434 nan 8.280 nan 0.000 0.577 232 I N -0.303 120.353 120.570 0.143 0.000 2.900 232 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 232 I C 1.454 177.663 176.117 0.154 0.000 1.102 232 I CA 0.257 61.617 61.300 0.100 0.000 1.457 232 I CB 0.089 38.075 38.000 -0.022 0.000 1.285 232 I HN 0.114 nan 8.210 nan 0.000 0.459 233 N N 1.088 119.905 118.700 0.196 0.000 2.512 233 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 233 N C 1.914 177.628 175.510 0.339 0.000 1.073 233 N CA 1.349 54.577 53.050 0.298 0.000 0.911 233 N CB -0.298 38.386 38.487 0.327 0.000 0.964 233 N HN 0.368 nan 8.380 nan 0.000 0.447 234 S N -0.282 115.558 115.700 0.233 0.000 2.420 234 S HA -0.116 4.354 4.470 -0.000 0.000 0.237 234 S C 2.146 176.817 174.600 0.117 0.000 1.023 234 S CA 1.208 59.509 58.200 0.168 0.000 0.991 234 S CB -0.996 62.298 63.200 0.156 0.000 0.792 234 S HN 0.340 nan 8.310 nan 0.000 0.488 235 G N 1.779 110.659 108.800 0.133 0.000 2.450 235 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 235 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 235 G C 1.321 176.265 174.900 0.074 0.000 1.130 235 G CA 1.011 46.172 45.100 0.102 0.000 0.760 235 G HN 0.603 nan 8.290 nan 0.000 0.557 236 I N 0.657 121.287 120.570 0.100 0.000 2.252 236 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 236 I C 2.408 178.463 176.117 -0.103 0.000 1.102 236 I CA 0.559 61.898 61.300 0.065 0.000 1.385 236 I CB -0.052 38.071 38.000 0.204 0.000 1.064 236 I HN 0.066 nan 8.210 nan 0.000 0.414 237 I N 0.499 120.956 120.570 -0.188 0.000 2.286 237 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 237 I C 2.130 178.175 176.117 -0.121 0.000 1.104 237 I CA 1.277 62.456 61.300 -0.201 0.000 1.397 237 I CB -1.697 36.199 38.000 -0.175 0.000 1.072 237 I HN 0.267 nan 8.210 nan 0.000 0.417 238 N N 1.554 120.222 118.700 -0.054 0.000 2.104 238 N HA -0.230 4.509 4.740 -0.000 0.000 0.190 238 N C 1.836 177.307 175.510 -0.066 0.000 1.024 238 N CA 1.324 54.356 53.050 -0.029 0.000 0.853 238 N CB -0.329 38.180 38.487 0.037 0.000 1.008 238 N HN 0.296 nan 8.380 nan 0.000 0.424 239 K N 0.990 121.336 120.400 -0.090 0.000 2.057 239 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 239 K C 1.790 178.285 176.600 -0.176 0.000 1.049 239 K CA 1.321 57.525 56.287 -0.139 0.000 0.931 239 K CB -0.463 31.940 32.500 -0.162 0.000 0.714 239 K HN 0.119 nan 8.250 nan 0.000 0.440 240 A N 0.527 123.199 122.820 -0.247 0.000 1.902 240 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 240 A C 2.375 179.752 177.584 -0.345 0.000 1.181 240 A CA 1.931 53.731 52.037 -0.395 0.000 0.623 240 A CB -1.055 17.459 19.000 -0.810 0.000 0.818 240 A HN 0.442 nan 8.150 nan 0.000 0.443 241 A N -1.424 121.205 122.820 -0.318 0.000 1.898 241 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 241 A C 2.137 179.522 177.584 -0.332 0.000 1.181 241 A CA 1.639 53.428 52.037 -0.414 0.000 0.620 241 A CB -0.863 17.807 19.000 -0.550 0.000 0.819 241 A HN 0.764 nan 8.150 nan 0.000 0.442 242 Y N 0.539 120.583 120.300 -0.427 0.000 2.165 242 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 242 Y C 1.892 177.422 175.900 -0.616 0.000 1.155 242 Y CA 1.988 59.642 58.100 -0.743 0.000 1.164 242 Y CB -0.296 37.760 38.460 -0.674 0.000 0.978 242 Y HN 0.219 nan 8.280 nan 0.000 0.513 243 L N -0.536 120.398 121.223 -0.481 0.000 2.072 243 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 243 L C 2.460 179.101 176.870 -0.383 0.000 1.079 243 L CA 1.255 55.835 54.840 -0.434 0.000 0.752 243 L CB -0.542 41.390 42.059 -0.212 0.000 0.906 243 L HN 0.244 nan 8.230 nan 0.000 0.436 244 I N -0.857 119.538 120.570 -0.292 0.000 2.151 244 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 244 I C 2.838 178.816 176.117 -0.232 0.000 1.080 244 I CA 1.664 62.852 61.300 -0.186 0.000 1.339 244 I CB -0.340 37.617 38.000 -0.071 0.000 1.039 244 I HN 0.239 nan 8.210 nan 0.000 0.409 245 S N -0.207 115.294 115.700 -0.332 0.000 2.338 245 S HA -0.160 4.310 4.470 -0.000 0.000 0.218 245 S C 1.934 176.300 174.600 -0.389 0.000 1.032 245 S CA 1.243 59.262 58.200 -0.301 0.000 0.999 245 S CB 0.031 63.095 63.200 -0.227 0.000 0.905 245 S HN 0.370 nan 8.310 nan 0.000 0.439 246 Q N 0.119 119.505 119.800 -0.690 0.000 2.378 246 Q HA 0.332 4.672 4.340 -0.000 0.000 0.216 246 Q C 1.225 176.938 176.000 -0.477 0.000 0.892 246 Q CA 0.651 56.062 55.803 -0.655 0.000 0.931 246 Q CB 0.094 28.174 28.738 -1.097 0.000 1.086 246 Q HN 0.627 nan 8.270 nan 0.000 0.528 247 G N -0.016 108.507 108.800 -0.462 0.000 2.796 247 G HA2 0.169 4.129 3.960 -0.000 0.000 0.571 247 G HA3 0.169 4.129 3.960 -0.000 0.000 0.571 247 G C 0.051 174.812 174.900 -0.231 0.000 1.370 247 G CA -0.060 44.876 45.100 -0.274 0.000 0.856 247 G HN 0.780 nan 8.290 nan 0.000 0.538 248 G N -2.621 106.109 108.800 -0.117 0.000 2.351 248 G HA2 0.598 4.558 3.960 -0.000 0.000 0.353 248 G HA3 0.598 4.558 3.960 -0.000 0.000 0.353 248 G C -0.673 174.224 174.900 -0.005 0.000 1.358 248 G CA 0.496 45.564 45.100 -0.052 0.000 0.995 248 G HN 1.807 nan 8.290 nan 0.000 0.611 249 T N 0.470 115.037 114.554 0.022 0.000 2.770 249 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 249 T C -0.856 173.900 174.700 0.092 0.000 0.988 249 T CA -0.175 61.954 62.100 0.048 0.000 0.957 249 T CB 1.238 70.118 68.868 0.020 0.000 0.930 249 T HN 0.865 nan 8.240 nan 0.000 0.443 250 H N 1.926 120.996 119.070 -0.001 0.000 2.840 250 H HA 0.329 4.885 4.556 -0.000 0.000 0.340 250 H C -0.810 174.578 175.328 0.100 0.000 1.004 250 H CA -1.021 55.015 56.048 -0.020 0.000 1.288 250 H CB 0.185 29.964 29.762 0.028 0.000 1.607 250 H HN 0.671 nan 8.280 nan 0.000 0.522 251 Y N 3.224 123.342 120.300 -0.303 0.000 3.225 251 Y HA -0.253 4.297 4.550 -0.000 0.000 0.211 251 Y C 1.666 177.505 175.900 -0.102 0.000 1.223 251 Y CA 1.713 59.671 58.100 -0.236 0.000 1.284 251 Y CB -1.530 36.730 38.460 -0.334 0.000 1.367 251 Y HN 1.126 nan 8.280 nan 0.000 0.566 252 G N -2.029 106.795 108.800 0.041 0.000 2.162 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 252 G C -0.116 174.816 174.900 0.054 0.000 0.976 252 G CA 0.029 45.154 45.100 0.041 0.000 0.655 252 G HN 0.649 nan 8.290 nan 0.000 0.533 253 V N 1.165 121.126 119.914 0.080 0.000 2.398 253 V HA 0.658 4.777 4.120 -0.000 0.000 0.286 253 V C 0.480 176.616 176.094 0.070 0.000 1.026 253 V CA -0.325 62.023 62.300 0.080 0.000 0.868 253 V CB 1.798 33.687 31.823 0.109 0.000 0.982 253 V HN 0.292 nan 8.190 nan 0.000 0.443 254 S N 3.582 119.308 115.700 0.043 0.000 2.508 254 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 254 S C -0.372 174.235 174.600 0.012 0.000 1.192 254 S CA -0.499 57.715 58.200 0.023 0.000 1.070 254 S CB 1.567 64.772 63.200 0.010 0.000 1.004 254 S HN 0.494 nan 8.310 nan 0.000 0.493 255 V N 3.596 123.504 119.914 -0.011 0.000 2.531 255 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 255 V C -0.400 175.655 176.094 -0.065 0.000 1.034 255 V CA -0.868 61.410 62.300 -0.035 0.000 0.865 255 V CB 1.759 33.548 31.823 -0.057 0.000 0.995 255 V HN 0.670 nan 8.190 nan 0.000 0.424 256 V N 3.711 123.589 119.914 -0.059 0.000 2.432 256 V HA 0.499 4.619 4.120 -0.000 0.000 0.271 256 V C 1.155 177.187 176.094 -0.103 0.000 1.046 256 V CA -0.123 62.133 62.300 -0.073 0.000 0.945 256 V CB 1.069 32.859 31.823 -0.055 0.000 0.992 256 V HN 0.984 nan 8.190 nan 0.000 0.471 257 G N 3.832 112.552 108.800 -0.134 0.000 2.442 257 G HA2 0.427 4.387 3.960 -0.000 0.000 0.249 257 G HA3 0.427 4.387 3.960 -0.000 0.000 0.249 257 G C 0.586 175.404 174.900 -0.137 0.000 1.263 257 G CA -0.297 44.699 45.100 -0.173 0.000 0.846 257 G HN 1.013 nan 8.290 nan 0.000 0.555 258 I N -0.356 120.131 120.570 -0.139 0.000 4.154 258 I HA 0.552 4.722 4.170 -0.000 0.000 0.334 258 I C 0.782 176.834 176.117 -0.108 0.000 1.371 258 I CA 0.057 61.281 61.300 -0.126 0.000 1.110 258 I CB 0.010 37.921 38.000 -0.149 0.000 1.085 258 I HN 0.940 nan 8.210 nan 0.000 0.398 259 G N 1.988 110.722 108.800 -0.110 0.000 2.662 259 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 259 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 259 G C 0.067 174.934 174.900 -0.054 0.000 1.271 259 G CA -0.265 44.785 45.100 -0.083 0.000 0.816 259 G HN 0.285 nan 8.290 nan 0.000 0.608 260 R N -0.065 120.402 120.500 -0.056 0.000 2.092 260 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 260 R C 1.975 178.285 176.300 0.017 0.000 1.119 260 R CA 1.890 57.962 56.100 -0.047 0.000 0.970 260 R CB -0.188 29.993 30.300 -0.199 0.000 0.864 260 R HN 0.607 nan 8.270 nan 0.000 0.440 261 D N 0.566 120.983 120.400 0.029 0.000 2.144 261 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 261 D C 1.607 177.984 176.300 0.129 0.000 0.978 261 D CA 1.242 55.288 54.000 0.077 0.000 0.833 261 D CB -0.044 40.788 40.800 0.053 0.000 0.961 261 D HN 0.163 nan 8.370 nan 0.000 0.470 262 K N -0.006 120.454 120.400 0.100 0.000 2.103 262 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 262 K C 2.013 178.731 176.600 0.197 0.000 1.052 262 K CA 0.206 56.582 56.287 0.149 0.000 0.945 262 K CB -0.143 32.345 32.500 -0.019 0.000 0.722 262 K HN 0.013 nan 8.250 nan 0.000 0.443 263 L N 0.936 122.233 121.223 0.123 0.000 1.989 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 263 L C 2.090 179.099 176.870 0.231 0.000 1.071 263 L CA 2.295 57.211 54.840 0.126 0.000 0.749 263 L CB -1.113 40.934 42.059 -0.019 0.000 0.890 263 L HN 0.192 nan 8.230 nan 0.000 0.431 264 G N -0.770 108.174 108.800 0.239 0.000 2.446 264 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 264 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 264 G C 1.685 176.990 174.900 0.675 0.000 1.168 264 G CA 0.982 46.373 45.100 0.484 0.000 0.771 264 G HN 0.449 nan 8.290 nan 0.000 0.551 265 K N -0.210 120.492 120.400 0.503 0.000 2.063 265 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 265 K C 2.483 179.358 176.600 0.459 0.000 1.048 265 K CA 1.056 57.622 56.287 0.466 0.000 0.928 265 K CB -0.231 32.475 32.500 0.343 0.000 0.713 265 K HN 0.352 nan 8.250 nan 0.000 0.442 266 I N -0.238 120.606 120.570 0.456 0.000 2.233 266 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 266 I C 1.933 178.287 176.117 0.394 0.000 1.093 266 I CA 1.138 62.680 61.300 0.403 0.000 1.380 266 I CB -0.140 38.107 38.000 0.410 0.000 1.067 266 I HN 0.011 nan 8.210 nan 0.000 0.413 267 F N -0.331 119.795 119.950 0.293 0.000 2.259 267 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 267 F C 2.396 178.451 175.800 0.426 0.000 1.088 267 F CA 1.126 59.305 58.000 0.299 0.000 1.358 267 F CB -0.786 38.313 39.000 0.165 0.000 1.040 267 F HN 0.016 nan 8.300 nan 0.000 0.505 268 Y N 0.775 121.428 120.300 0.587 0.000 2.181 268 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 268 Y C 2.756 178.725 175.900 0.115 0.000 1.146 268 Y CA 1.828 60.062 58.100 0.222 0.000 1.164 268 Y CB -0.369 37.988 38.460 -0.170 0.000 0.982 268 Y HN -0.089 nan 8.280 nan 0.000 0.515 269 R N 0.063 120.697 120.500 0.224 0.000 2.073 269 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 269 R C 2.398 178.734 176.300 0.060 0.000 1.134 269 R CA 1.303 57.466 56.100 0.105 0.000 0.952 269 R CB -0.588 29.827 30.300 0.191 0.000 0.850 269 R HN 0.426 nan 8.270 nan 0.000 0.433 270 A N 1.093 123.979 122.820 0.109 0.000 1.917 270 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 270 A C 2.040 179.634 177.584 0.016 0.000 1.182 270 A CA 1.465 53.555 52.037 0.088 0.000 0.633 270 A CB -0.644 18.290 19.000 -0.111 0.000 0.819 270 A HN 0.396 nan 8.150 nan 0.000 0.448 271 L N 0.189 121.392 121.223 -0.033 0.000 2.056 271 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 271 L C 2.670 179.427 176.870 -0.188 0.000 1.078 271 L CA 2.871 57.665 54.840 -0.076 0.000 0.749 271 L CB -0.688 41.341 42.059 -0.050 0.000 0.901 271 L HN 0.561 nan 8.230 nan 0.000 0.433 272 T N -4.875 109.476 114.554 -0.337 0.000 3.067 272 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 272 T C 1.609 176.152 174.700 -0.261 0.000 1.105 272 T CA 0.430 62.325 62.100 -0.340 0.000 1.104 272 T CB 0.034 68.598 68.868 -0.506 0.000 0.925 272 T HN 0.325 nan 8.240 nan 0.000 0.498 273 Q N -1.047 118.578 119.800 -0.291 0.000 2.391 273 Q HA 0.286 4.626 4.340 -0.000 0.000 0.243 273 Q C 0.589 176.207 176.000 -0.637 0.000 0.874 273 Q CA 0.570 56.065 55.803 -0.514 0.000 0.950 273 Q CB 0.529 28.814 28.738 -0.754 0.000 1.103 273 Q HN 0.656 nan 8.270 nan 0.000 0.544 274 Y N -0.647 119.608 120.300 -0.075 0.000 2.572 274 Y HA 0.275 4.825 4.550 -0.000 0.000 0.274 274 Y C 0.772 176.636 175.900 -0.061 0.000 1.135 274 Y CA -0.384 57.676 58.100 -0.067 0.000 1.230 274 Y CB 0.754 39.166 38.460 -0.079 0.000 1.293 274 Y HN -0.143 nan 8.280 nan 0.000 0.501 275 L N 1.634 122.902 121.223 0.075 0.000 2.439 275 L HA 0.325 4.665 4.340 -0.000 0.000 0.269 275 L C 0.630 177.513 176.870 0.021 0.000 1.179 275 L CA 0.021 54.886 54.840 0.042 0.000 0.828 275 L CB 0.751 42.831 42.059 0.035 0.000 1.106 275 L HN 0.182 nan 8.230 nan 0.000 0.467 276 T N -1.598 112.973 114.554 0.028 0.000 2.888 276 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 276 T C -2.255 172.462 174.700 0.028 0.000 1.063 276 T CA -1.902 60.209 62.100 0.018 0.000 1.010 276 T CB 1.951 70.829 68.868 0.016 0.000 1.214 276 T HN 0.220 nan 8.240 nan 0.000 0.533 277 P HA -0.043 nan 4.420 nan 0.000 0.217 277 P C 1.231 178.557 177.300 0.042 0.000 1.148 277 P CA 1.445 64.566 63.100 0.034 0.000 0.828 277 P CB -0.124 31.588 31.700 0.022 0.000 0.783 278 T N -5.993 108.581 114.554 0.033 0.000 3.176 278 T HA 0.238 4.588 4.350 -0.000 0.000 0.263 278 T C 0.560 175.282 174.700 0.036 0.000 1.021 278 T CA -0.379 61.740 62.100 0.032 0.000 0.905 278 T CB -0.746 68.133 68.868 0.019 0.000 1.057 278 T HN -0.199 nan 8.240 nan 0.000 0.558 279 S N 4.086 119.814 115.700 0.048 0.000 2.563 279 S HA 0.204 4.674 4.470 -0.000 0.000 0.294 279 S C 0.682 175.334 174.600 0.086 0.000 1.279 279 S CA -0.433 57.800 58.200 0.055 0.000 1.069 279 S CB -0.029 63.207 63.200 0.060 0.000 0.828 279 S HN 0.875 nan 8.310 nan 0.000 0.497 280 N N 1.826 120.572 118.700 0.077 0.000 2.538 280 N HA 0.351 5.091 4.740 -0.000 0.000 0.292 280 N C 0.534 176.196 175.510 0.252 0.000 1.262 280 N CA -0.811 52.308 53.050 0.115 0.000 0.976 280 N CB -0.223 38.281 38.487 0.028 0.000 1.161 280 N HN 0.274 nan 8.380 nan 0.000 0.598 281 F N -0.451 119.523 119.950 0.041 0.000 2.095 281 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 281 F C 2.753 178.505 175.800 -0.080 0.000 1.104 281 F CA 1.140 59.166 58.000 0.043 0.000 1.232 281 F CB -1.305 37.749 39.000 0.089 0.000 0.987 281 F HN 0.587 nan 8.300 nan 0.000 0.475 282 S N -0.490 115.255 115.700 0.074 0.000 2.370 282 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 282 S C 1.952 176.479 174.600 -0.123 0.000 1.033 282 S CA 1.568 59.721 58.200 -0.079 0.000 1.011 282 S CB -0.218 62.929 63.200 -0.088 0.000 0.852 282 S HN 0.514 nan 8.310 nan 0.000 0.457 283 Q N -0.079 119.683 119.800 -0.063 0.000 2.172 283 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 283 Q C 2.194 178.119 176.000 -0.126 0.000 0.964 283 Q CA 1.185 56.939 55.803 -0.082 0.000 0.855 283 Q CB -0.288 28.433 28.738 -0.028 0.000 0.918 283 Q HN 0.495 nan 8.270 nan 0.000 0.444 284 L N 1.233 122.400 121.223 -0.094 0.000 2.046 284 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 284 L C 2.383 178.972 176.870 -0.467 0.000 1.077 284 L CA 1.820 56.559 54.840 -0.169 0.000 0.747 284 L CB -0.435 41.613 42.059 -0.018 0.000 0.896 284 L HN 0.067 nan 8.230 nan 0.000 0.432 285 R N -0.363 119.709 120.500 -0.713 0.000 2.094 285 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 285 R C 2.160 178.070 176.300 -0.651 0.000 1.137 285 R CA 1.759 57.131 56.100 -1.214 0.000 0.943 285 R CB -0.571 29.124 30.300 -1.009 0.000 0.850 285 R HN 0.525 nan 8.270 nan 0.000 0.433 286 A N 0.734 123.307 122.820 -0.411 0.000 1.908 286 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 286 A C 2.407 179.780 177.584 -0.352 0.000 1.181 286 A CA 1.909 53.760 52.037 -0.312 0.000 0.627 286 A CB -0.877 17.987 19.000 -0.226 0.000 0.818 286 A HN 0.600 nan 8.150 nan 0.000 0.445 287 A N -0.242 122.379 122.820 -0.332 0.000 1.877 287 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 287 A C 2.523 179.910 177.584 -0.329 0.000 1.186 287 A CA 2.286 54.123 52.037 -0.333 0.000 0.620 287 A CB -1.045 17.871 19.000 -0.141 0.000 0.822 287 A HN 1.098 nan 8.150 nan 0.000 0.443 288 A N -0.761 121.854 122.820 -0.341 0.000 1.898 288 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 288 A C 2.230 179.723 177.584 -0.151 0.000 1.181 288 A CA 1.656 53.533 52.037 -0.265 0.000 0.620 288 A CB -0.874 17.950 19.000 -0.293 0.000 0.819 288 A HN 0.371 nan 8.150 nan 0.000 0.442 289 V N -0.175 119.614 119.914 -0.208 0.000 2.343 289 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 289 V C 2.758 178.769 176.094 -0.139 0.000 1.051 289 V CA 2.366 64.587 62.300 -0.132 0.000 1.036 289 V CB -0.681 31.052 31.823 -0.151 0.000 0.654 289 V HN 0.673 nan 8.190 nan 0.000 0.451 290 Q N 0.268 119.908 119.800 -0.265 0.000 2.079 290 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 290 Q C 2.365 178.249 176.000 -0.193 0.000 0.974 290 Q CA 2.167 57.776 55.803 -0.324 0.000 0.840 290 Q CB -0.476 27.857 28.738 -0.675 0.000 0.898 290 Q HN 0.623 nan 8.270 nan 0.000 0.430 291 S N 0.132 115.747 115.700 -0.141 0.000 2.359 291 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 291 S C 1.929 176.588 174.600 0.099 0.000 1.035 291 S CA 1.167 59.416 58.200 0.082 0.000 1.018 291 S CB -0.693 62.578 63.200 0.119 0.000 0.876 291 S HN 0.606 nan 8.310 nan 0.000 0.448 292 A N 1.224 124.117 122.820 0.122 0.000 1.933 292 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 292 A C 2.311 180.005 177.584 0.183 0.000 1.175 292 A CA 2.030 54.215 52.037 0.247 0.000 0.628 292 A CB -1.303 17.838 19.000 0.235 0.000 0.814 292 A HN 0.494 nan 8.150 nan 0.000 0.444 293 T N 0.469 115.067 114.554 0.074 0.000 2.708 293 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 293 T C 1.495 176.208 174.700 0.023 0.000 1.037 293 T CA 1.579 63.703 62.100 0.041 0.000 1.146 293 T CB -0.465 68.398 68.868 -0.008 0.000 0.865 293 T HN 0.498 nan 8.240 nan 0.000 0.435 294 D N 1.183 121.593 120.400 0.017 0.000 2.123 294 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 294 D C 2.066 178.324 176.300 -0.070 0.000 0.992 294 D CA 0.912 54.916 54.000 0.008 0.000 0.833 294 D CB -0.363 40.475 40.800 0.064 0.000 0.954 294 D HN 0.333 nan 8.370 nan 0.000 0.455 295 L N -1.435 119.691 121.223 -0.162 0.000 2.162 295 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 295 L C 1.512 177.969 176.870 -0.689 0.000 1.086 295 L CA 0.784 55.320 54.840 -0.507 0.000 0.778 295 L CB -0.031 41.552 42.059 -0.794 0.000 0.928 295 L HN 0.039 nan 8.230 nan 0.000 0.446 296 Y N -0.900 119.425 120.300 0.042 0.000 2.425 296 Y HA 0.495 5.044 4.550 -0.000 0.000 0.261 296 Y C 0.973 176.887 175.900 0.023 0.000 1.084 296 Y CA -0.087 58.033 58.100 0.033 0.000 1.248 296 Y CB 0.721 39.203 38.460 0.035 0.000 1.270 296 Y HN 0.023 nan 8.280 nan 0.000 0.524 297 G N 0.404 109.276 108.800 0.121 0.000 2.906 297 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 297 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 297 G C 0.667 175.611 174.900 0.073 0.000 1.170 297 G CA -0.188 44.958 45.100 0.076 0.000 0.775 297 G HN 0.405 nan 8.290 nan 0.000 0.630 298 S N -0.358 115.367 115.700 0.041 0.000 2.402 298 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 298 S C 2.182 176.799 174.600 0.030 0.000 1.030 298 S CA 2.783 61.000 58.200 0.028 0.000 1.003 298 S CB -0.395 62.812 63.200 0.011 0.000 0.813 298 S HN 2.316 nan 8.310 nan 0.000 0.477 299 T N 0.086 114.660 114.554 0.033 0.000 3.122 299 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 299 T C 0.679 175.399 174.700 0.032 0.000 1.067 299 T CA 0.076 62.193 62.100 0.027 0.000 0.966 299 T CB -0.408 68.472 68.868 0.021 0.000 1.002 299 T HN 0.558 nan 8.240 nan 0.000 0.542 300 S N 0.741 116.471 115.700 0.051 0.000 2.585 300 S HA 0.191 4.660 4.470 -0.000 0.000 0.273 300 S C 1.308 175.919 174.600 0.018 0.000 1.339 300 S CA -0.524 57.706 58.200 0.050 0.000 1.028 300 S CB 1.422 64.687 63.200 0.108 0.000 0.906 300 S HN 0.214 nan 8.310 nan 0.000 0.528 301 Q N 1.105 120.899 119.800 -0.010 0.000 2.152 301 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 301 Q C 1.620 177.592 176.000 -0.047 0.000 0.985 301 Q CA 2.358 58.141 55.803 -0.032 0.000 0.863 301 Q CB -0.623 28.084 28.738 -0.053 0.000 0.904 301 Q HN 0.906 nan 8.270 nan 0.000 0.422 302 E N -1.000 119.149 120.200 -0.086 0.000 2.058 302 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 302 E C 1.988 178.593 176.600 0.009 0.000 0.997 302 E CA 1.514 57.845 56.400 -0.114 0.000 0.801 302 E CB -0.285 29.213 29.700 -0.338 0.000 0.746 302 E HN 0.202 nan 8.360 nan 0.000 0.450 303 V N 0.986 120.931 119.914 0.052 0.000 2.343 303 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 303 V C 2.220 178.340 176.094 0.042 0.000 1.051 303 V CA 1.837 64.173 62.300 0.060 0.000 1.036 303 V CB -0.875 30.981 31.823 0.055 0.000 0.654 303 V HN 0.374 nan 8.190 nan 0.000 0.451 304 A N -0.340 122.496 122.820 0.025 0.000 1.883 304 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 304 A C 2.488 180.088 177.584 0.026 0.000 1.186 304 A CA 2.407 54.456 52.037 0.021 0.000 0.624 304 A CB -0.740 18.265 19.000 0.008 0.000 0.822 304 A HN 0.519 nan 8.150 nan 0.000 0.444 305 S N -0.488 115.220 115.700 0.013 0.000 2.368 305 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 305 S C 1.896 176.526 174.600 0.050 0.000 1.029 305 S CA 1.316 59.520 58.200 0.007 0.000 0.988 305 S CB -0.490 62.691 63.200 -0.031 0.000 0.838 305 S HN 0.344 nan 8.310 nan 0.000 0.462 306 V N 2.195 122.166 119.914 0.095 0.000 2.287 306 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 306 V C 2.291 178.544 176.094 0.265 0.000 1.053 306 V CA 1.733 64.156 62.300 0.205 0.000 1.027 306 V CB -0.594 31.358 31.823 0.215 0.000 0.646 306 V HN 0.444 nan 8.190 nan 0.000 0.447 307 K N -0.394 120.099 120.400 0.154 0.000 2.026 307 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 307 K C 2.305 178.987 176.600 0.136 0.000 1.048 307 K CA 1.735 58.103 56.287 0.135 0.000 0.929 307 K CB -0.265 32.271 32.500 0.061 0.000 0.713 307 K HN 0.522 nan 8.250 nan 0.000 0.439 308 Q N 0.292 120.146 119.800 0.090 0.000 2.061 308 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 308 Q C 2.194 178.237 176.000 0.071 0.000 0.984 308 Q CA 1.857 57.701 55.803 0.068 0.000 0.846 308 Q CB -0.264 28.495 28.738 0.035 0.000 0.902 308 Q HN 0.373 nan 8.270 nan 0.000 0.421 309 A N 0.175 123.022 122.820 0.045 0.000 1.877 309 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 309 A C 1.821 179.350 177.584 -0.091 0.000 1.186 309 A CA 1.323 53.328 52.037 -0.053 0.000 0.620 309 A CB -0.831 18.080 19.000 -0.148 0.000 0.822 309 A HN 0.341 nan 8.150 nan 0.000 0.443 310 F N 0.536 120.504 119.950 0.030 0.000 2.171 310 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 310 F C 2.152 177.957 175.800 0.008 0.000 1.090 310 F CA 1.568 59.573 58.000 0.008 0.000 1.293 310 F CB -0.360 38.629 39.000 -0.018 0.000 1.013 310 F HN 0.188 nan 8.300 nan 0.000 0.486 311 D N 0.281 120.789 120.400 0.181 0.000 2.116 311 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 311 D C 2.358 178.739 176.300 0.134 0.000 0.998 311 D CA 1.598 55.672 54.000 0.122 0.000 0.836 311 D CB -0.700 40.160 40.800 0.100 0.000 0.951 311 D HN 0.232 nan 8.370 nan 0.000 0.449 312 A N 0.451 123.361 122.820 0.149 0.000 1.978 312 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 312 A C 2.159 179.956 177.584 0.356 0.000 1.170 312 A CA 1.811 53.992 52.037 0.240 0.000 0.636 312 A CB -0.462 18.683 19.000 0.240 0.000 0.810 312 A HN 0.268 nan 8.150 nan 0.000 0.448 313 V N -3.884 116.148 119.914 0.196 0.000 3.514 313 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 313 V C 1.160 177.063 176.094 -0.319 0.000 1.346 313 V CA 0.417 62.785 62.300 0.113 0.000 1.156 313 V CB -0.972 30.892 31.823 0.068 0.000 1.029 313 V HN 1.446 nan 8.190 nan 0.000 0.428 314 G N 0.389 109.021 108.800 -0.280 0.000 2.198 314 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 314 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 314 G C -0.005 174.799 174.900 -0.160 0.000 1.025 314 G CA 0.311 45.213 45.100 -0.331 0.000 0.769 314 G HN 0.936 nan 8.290 nan 0.000 0.507 315 V N 1.202 121.086 119.914 -0.050 0.000 2.328 315 V HA 0.508 4.628 4.120 -0.000 0.000 0.278 315 V C 0.409 176.493 176.094 -0.017 0.000 1.021 315 V CA -0.651 61.614 62.300 -0.058 0.000 0.838 315 V CB 1.454 33.388 31.823 0.184 0.000 0.999 315 V HN 0.251 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.334 120.400 -0.110 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543