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 1r1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 2 I N -2.674 117.887 120.570 -0.015 0.000 3.108 2 I HA 0.808 4.978 4.170 0.000 0.000 0.312 2 I C -0.648 175.456 176.117 -0.021 0.000 1.095 2 I CA -0.676 60.616 61.300 -0.015 0.000 1.000 2 I CB 2.556 40.545 38.000 -0.018 0.000 1.229 2 I HN 0.088 nan 8.210 nan 0.000 0.454 3 T N 2.521 117.081 114.554 0.010 0.000 2.823 3 T HA 0.633 4.984 4.350 0.000 0.000 0.279 3 T C -0.531 174.224 174.700 0.092 0.000 0.998 3 T CA -0.449 61.688 62.100 0.061 0.000 0.994 3 T CB 1.944 70.882 68.868 0.117 0.000 0.960 3 T HN 0.422 nan 8.240 nan 0.000 0.448 4 V N 3.484 123.490 119.914 0.154 0.000 2.531 4 V HA 0.331 4.451 4.120 0.000 0.000 0.301 4 V C -1.203 175.167 176.094 0.460 0.000 1.034 4 V CA -1.040 61.406 62.300 0.242 0.000 0.865 4 V CB 1.479 33.377 31.823 0.125 0.000 0.995 4 V HN 0.759 nan 8.190 nan 0.000 0.424 5 Y N 3.381 123.828 120.300 0.245 0.000 2.600 5 Y HA 0.304 4.854 4.550 0.000 0.000 0.351 5 Y C 0.645 176.771 175.900 0.376 0.000 1.042 5 Y CA -0.993 57.286 58.100 0.298 0.000 1.333 5 Y CB 0.158 38.806 38.460 0.314 0.000 1.172 5 Y HN 0.708 nan 8.280 nan 0.000 0.517 6 N N 1.210 120.131 118.700 0.369 0.000 2.444 6 N HA 0.347 5.087 4.740 0.000 0.000 0.271 6 N C 0.842 176.473 175.510 0.202 0.000 1.069 6 N CA 0.226 53.463 53.050 0.312 0.000 0.965 6 N CB 1.166 39.829 38.487 0.294 0.000 1.092 6 N HN 0.705 nan 8.380 nan 0.000 0.476 7 G N 2.253 111.100 108.800 0.077 0.000 2.739 7 G HA2 0.008 3.969 3.960 0.000 0.000 0.200 7 G HA3 0.008 3.969 3.960 0.000 0.000 0.200 7 G C 0.406 175.246 174.900 -0.100 0.000 1.069 7 G CA 0.015 45.111 45.100 -0.007 0.000 0.768 7 G HN 0.548 nan 8.290 nan 0.000 0.565 8 Q N -0.173 119.482 119.800 -0.241 0.000 2.722 8 Q HA 0.129 4.469 4.340 0.000 0.000 0.214 8 Q C -0.511 175.490 176.000 0.002 0.000 1.109 8 Q CA -0.180 55.453 55.803 -0.283 0.000 1.066 8 Q CB 0.428 28.796 28.738 -0.618 0.000 1.290 8 Q HN 0.440 nan 8.270 nan 0.000 0.620 9 H N 0.780 119.781 119.070 -0.116 0.000 2.646 9 H HA 0.021 4.577 4.556 0.000 0.000 0.325 9 H C 0.904 176.256 175.328 0.041 0.000 1.075 9 H CA -0.442 55.586 56.048 -0.033 0.000 1.421 9 H CB 0.834 30.566 29.762 -0.051 0.000 1.461 9 H HN 0.541 nan 8.280 nan 0.000 0.525 10 K N 2.539 122.918 120.400 -0.034 0.000 2.017 10 K HA -0.353 3.967 4.320 0.000 0.000 0.229 10 K C 1.861 178.414 176.600 -0.078 0.000 1.004 10 K CA 2.654 58.864 56.287 -0.128 0.000 0.991 10 K CB -0.243 32.046 32.500 -0.351 0.000 0.773 10 K HN 0.812 nan 8.250 nan 0.000 0.453 11 E N -0.375 119.732 120.200 -0.155 0.000 2.204 11 E HA -0.103 4.248 4.350 0.000 0.000 0.194 11 E C 1.409 178.020 176.600 0.018 0.000 0.989 11 E CA 1.128 57.496 56.400 -0.053 0.000 0.824 11 E CB -0.038 29.624 29.700 -0.063 0.000 0.756 11 E HN 0.352 nan 8.360 nan 0.000 0.477 12 A N 0.575 123.418 122.820 0.039 0.000 2.308 12 A HA 0.528 4.848 4.320 0.000 0.000 0.217 12 A C 2.027 179.708 177.584 0.161 0.000 1.216 12 A CA 0.504 52.598 52.037 0.095 0.000 0.864 12 A CB 0.004 19.055 19.000 0.086 0.000 0.902 12 A HN 0.364 nan 8.150 nan 0.000 0.499 13 A N -0.861 122.057 122.820 0.165 0.000 1.903 13 A HA -0.021 4.299 4.320 0.000 0.000 0.213 13 A C 1.971 179.642 177.584 0.144 0.000 1.185 13 A CA 0.889 53.071 52.037 0.242 0.000 0.628 13 A CB -0.303 18.850 19.000 0.255 0.000 0.830 13 A HN 0.372 nan 8.150 nan 0.000 0.446 14 Q N 0.098 119.958 119.800 0.100 0.000 2.181 14 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 14 Q C 2.323 178.382 176.000 0.099 0.000 0.980 14 Q CA 1.405 57.253 55.803 0.075 0.000 0.862 14 Q CB -0.687 28.080 28.738 0.049 0.000 0.905 14 Q HN 0.656 nan 8.270 nan 0.000 0.429 15 A N 0.578 123.468 122.820 0.117 0.000 1.834 15 A HA -0.168 4.152 4.320 0.000 0.000 0.216 15 A C 2.237 179.931 177.584 0.183 0.000 1.203 15 A CA 1.962 54.079 52.037 0.134 0.000 0.621 15 A CB -1.117 17.963 19.000 0.133 0.000 0.841 15 A HN 0.264 nan 8.150 nan 0.000 0.446 16 V N -0.504 119.538 119.914 0.213 0.000 2.913 16 V HA 0.016 4.136 4.120 0.000 0.000 0.260 16 V C 2.510 178.834 176.094 0.382 0.000 1.098 16 V CA 1.829 64.329 62.300 0.333 0.000 1.121 16 V CB -0.730 31.235 31.823 0.237 0.000 0.714 16 V HN 0.649 nan 8.190 nan 0.000 0.487 17 A N -0.139 122.808 122.820 0.213 0.000 1.826 17 A HA -0.162 4.158 4.320 0.000 0.000 0.214 17 A C 2.015 179.672 177.584 0.121 0.000 1.212 17 A CA 1.709 53.810 52.037 0.107 0.000 0.605 17 A CB -0.857 18.161 19.000 0.030 0.000 0.861 17 A HN 0.552 nan 8.150 nan 0.000 0.447 18 D N 0.166 120.623 120.400 0.096 0.000 2.218 18 D HA -0.050 4.590 4.640 0.000 0.000 0.204 18 D C 2.041 178.391 176.300 0.084 0.000 0.976 18 D CA 1.352 55.392 54.000 0.066 0.000 0.853 18 D CB -0.277 40.555 40.800 0.052 0.000 0.939 18 D HN 0.426 nan 8.370 nan 0.000 0.481 19 A N 0.068 122.984 122.820 0.160 0.000 2.067 19 A HA -0.119 4.202 4.320 0.000 0.000 0.219 19 A C 1.858 179.546 177.584 0.173 0.000 1.158 19 A CA 0.524 52.684 52.037 0.206 0.000 0.661 19 A CB -0.554 18.635 19.000 0.315 0.000 0.801 19 A HN 0.197 nan 8.150 nan 0.000 0.452 20 F N 0.160 120.036 119.950 -0.124 0.000 2.219 20 F HA 0.010 4.537 4.527 -0.000 0.000 0.294 20 F C 2.396 178.005 175.800 -0.318 0.000 1.086 20 F CA 1.855 59.536 58.000 -0.530 0.000 1.330 20 F CB -0.534 38.148 39.000 -0.529 0.000 1.047 20 F HN 0.172 nan 8.300 nan 0.000 0.495 21 T N 0.336 114.772 114.554 -0.197 0.000 3.155 21 T HA -0.044 4.306 4.350 0.000 0.000 0.264 21 T C 1.942 176.521 174.700 -0.202 0.000 1.160 21 T CA 1.010 62.967 62.100 -0.239 0.000 1.075 21 T CB -0.228 68.579 68.868 -0.102 0.000 0.921 21 T HN 0.314 nan 8.240 nan 0.000 0.533 22 R N -0.075 120.328 120.500 -0.162 0.000 2.072 22 R HA 0.367 4.707 4.340 0.000 0.000 0.214 22 R C 2.889 179.110 176.300 -0.132 0.000 1.168 22 R CA 0.895 56.933 56.100 -0.104 0.000 1.020 22 R CB -0.567 29.711 30.300 -0.035 0.000 0.914 22 R HN 0.316 nan 8.270 nan 0.000 0.449 23 A N 0.889 123.626 122.820 -0.139 0.000 2.019 23 A HA -0.158 4.162 4.320 0.000 0.000 0.219 23 A C 2.057 179.509 177.584 -0.219 0.000 1.164 23 A CA 2.165 54.131 52.037 -0.119 0.000 0.644 23 A CB -0.507 18.479 19.000 -0.024 0.000 0.805 23 A HN 0.548 nan 8.150 nan 0.000 0.449 24 T N -6.450 107.858 114.554 -0.411 0.000 3.056 24 T HA 0.442 4.792 4.350 0.000 0.000 0.243 24 T C 1.559 176.057 174.700 -0.337 0.000 0.995 24 T CA 1.154 62.979 62.100 -0.460 0.000 1.091 24 T CB 0.178 68.504 68.868 -0.904 0.000 0.990 24 T HN 1.645 nan 8.240 nan 0.000 0.464 25 G N 1.633 110.231 108.800 -0.337 0.000 2.176 25 G HA2 -0.153 3.807 3.960 0.000 0.000 0.232 25 G HA3 -0.153 3.807 3.960 0.000 0.000 0.232 25 G C 0.049 174.830 174.900 -0.200 0.000 0.986 25 G CA -0.062 44.911 45.100 -0.211 0.000 0.643 25 G HN 0.668 nan 8.290 nan 0.000 0.522 26 I N 2.039 122.437 120.570 -0.287 0.000 2.436 26 I HA 0.194 4.364 4.170 0.000 0.000 0.289 26 I C 0.728 176.780 176.117 -0.110 0.000 1.083 26 I CA -0.079 61.117 61.300 -0.174 0.000 1.372 26 I CB 0.702 38.618 38.000 -0.140 0.000 1.408 26 I HN 0.025 nan 8.210 nan 0.000 0.516 27 K N 5.576 125.934 120.400 -0.069 0.000 2.298 27 K HA 0.428 4.748 4.320 0.000 0.000 0.280 27 K C -0.785 175.788 176.600 -0.045 0.000 1.032 27 K CA -0.502 55.755 56.287 -0.050 0.000 0.958 27 K CB 1.420 33.896 32.500 -0.040 0.000 0.978 27 K HN 0.320 nan 8.250 nan 0.000 0.472 28 V N 3.355 123.234 119.914 -0.058 0.000 2.384 28 V HA 0.158 4.278 4.120 0.000 0.000 0.287 28 V C -0.106 175.957 176.094 -0.052 0.000 1.020 28 V CA -0.918 61.326 62.300 -0.093 0.000 0.850 28 V CB 1.238 32.941 31.823 -0.201 0.000 0.987 28 V HN 0.631 nan 8.190 nan 0.000 0.436 29 K N 4.857 125.241 120.400 -0.026 0.000 2.185 29 K HA 0.577 4.897 4.320 0.000 0.000 0.271 29 K C -1.046 175.573 176.600 0.032 0.000 1.013 29 K CA -0.002 56.291 56.287 0.010 0.000 0.943 29 K CB 0.904 33.423 32.500 0.031 0.000 0.998 29 K HN 0.639 nan 8.250 nan 0.000 0.468 30 L N 2.431 123.679 121.223 0.041 0.000 2.279 30 L HA 0.515 4.855 4.340 0.000 0.000 0.262 30 L C -0.932 175.968 176.870 0.049 0.000 1.019 30 L CA -0.943 53.934 54.840 0.061 0.000 0.823 30 L CB 1.901 43.987 42.059 0.044 0.000 1.358 30 L HN 0.920 nan 8.230 nan 0.000 0.432 31 N N 0.318 119.039 118.700 0.036 0.000 2.884 31 N HA 0.131 4.872 4.740 0.000 0.000 0.211 31 N C -1.548 173.931 175.510 -0.051 0.000 1.442 31 N CA -0.177 52.821 53.050 -0.087 0.000 0.757 31 N CB 0.865 39.144 38.487 -0.347 0.000 1.461 31 N HN 0.379 nan 8.380 nan 0.000 0.557 32 S N 1.092 116.801 115.700 0.014 0.000 2.549 32 S HA 0.827 5.297 4.470 0.000 0.000 0.279 32 S C 0.051 174.672 174.600 0.036 0.000 1.321 32 S CA 0.480 58.717 58.200 0.062 0.000 1.054 32 S CB 0.899 64.149 63.200 0.083 0.000 0.899 32 S HN 0.757 nan 8.310 nan 0.000 0.497 33 A N 3.237 126.096 122.820 0.064 0.000 2.375 33 A HA 0.556 4.876 4.320 0.000 0.000 0.299 33 A C -1.663 175.960 177.584 0.066 0.000 1.044 33 A CA -0.980 51.084 52.037 0.045 0.000 0.585 33 A CB 0.536 19.535 19.000 -0.002 0.000 1.438 33 A HN 0.586 nan 8.150 nan 0.000 0.574 34 K N 0.219 120.649 120.400 0.051 0.000 2.218 34 K HA 0.441 4.761 4.320 0.000 0.000 0.276 34 K C 1.466 178.132 176.600 0.110 0.000 1.022 34 K CA 0.596 56.913 56.287 0.050 0.000 0.946 34 K CB 0.992 33.509 32.500 0.028 0.000 1.000 34 K HN 0.877 nan 8.250 nan 0.000 0.468 35 G N 2.551 111.422 108.800 0.118 0.000 2.503 35 G HA2 -0.305 3.656 3.960 0.000 0.000 0.221 35 G HA3 -0.305 3.656 3.960 0.000 0.000 0.221 35 G C 0.751 175.801 174.900 0.250 0.000 1.131 35 G CA 1.091 46.345 45.100 0.257 0.000 0.756 35 G HN 0.671 nan 8.290 nan 0.000 0.572 36 D N 0.409 120.879 120.400 0.117 0.000 2.077 36 D HA -0.083 4.558 4.640 0.000 0.000 0.196 36 D C 2.708 179.037 176.300 0.049 0.000 0.986 36 D CA 1.107 55.149 54.000 0.070 0.000 0.829 36 D CB -0.465 40.359 40.800 0.041 0.000 0.983 36 D HN 0.438 nan 8.370 nan 0.000 0.453 37 Q N 0.685 120.511 119.800 0.045 0.000 1.998 37 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 37 Q C 2.661 178.674 176.000 0.021 0.000 1.002 37 Q CA 1.124 56.942 55.803 0.024 0.000 0.858 37 Q CB -0.498 28.251 28.738 0.018 0.000 0.932 37 Q HN 0.286 nan 8.270 nan 0.000 0.416 38 L N 0.325 121.579 121.223 0.052 0.000 2.137 38 L HA -0.275 4.065 4.340 0.000 0.000 0.213 38 L C 2.527 179.355 176.870 -0.071 0.000 1.085 38 L CA 1.089 55.962 54.840 0.056 0.000 0.760 38 L CB -0.682 41.526 42.059 0.249 0.000 0.893 38 L HN 0.298 nan 8.230 nan 0.000 0.434 39 A N 0.029 122.797 122.820 -0.087 0.000 1.897 39 A HA -0.054 4.266 4.320 0.000 0.000 0.215 39 A C 2.419 179.950 177.584 -0.088 0.000 1.181 39 A CA 1.522 53.460 52.037 -0.164 0.000 0.620 39 A CB -1.069 17.901 19.000 -0.049 0.000 0.821 39 A HN 0.425 nan 8.150 nan 0.000 0.443 40 G N -0.708 108.072 108.800 -0.033 0.000 2.402 40 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 40 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 40 G C 1.623 176.517 174.900 -0.011 0.000 1.162 40 G CA 1.051 46.141 45.100 -0.018 0.000 0.777 40 G HN 0.643 nan 8.290 nan 0.000 0.539 41 Q N -0.040 119.761 119.800 0.003 0.000 2.096 41 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 41 Q C 2.457 178.487 176.000 0.050 0.000 0.982 41 Q CA 1.283 57.107 55.803 0.036 0.000 0.850 41 Q CB -0.243 28.528 28.738 0.055 0.000 0.901 41 Q HN 0.543 nan 8.270 nan 0.000 0.422 42 I N 1.337 121.914 120.570 0.011 0.000 2.163 42 I HA -0.294 3.876 4.170 0.000 0.000 0.240 42 I C 2.740 178.823 176.117 -0.056 0.000 1.081 42 I CA 1.421 62.688 61.300 -0.054 0.000 1.353 42 I CB -0.558 37.320 38.000 -0.203 0.000 1.054 42 I HN 0.267 nan 8.210 nan 0.000 0.407 43 K N 2.204 122.569 120.400 -0.058 0.000 2.074 43 K HA -0.267 4.053 4.320 0.000 0.000 0.209 43 K C 1.781 178.369 176.600 -0.020 0.000 1.048 43 K CA 2.518 58.782 56.287 -0.039 0.000 0.926 43 K CB -0.445 32.035 32.500 -0.033 0.000 0.713 43 K HN 0.652 nan 8.250 nan 0.000 0.444 44 E N 0.632 120.826 120.200 -0.011 0.000 2.028 44 E HA -0.195 4.155 4.350 0.000 0.000 0.191 44 E C 1.869 178.470 176.600 0.001 0.000 0.988 44 E CA 1.245 57.644 56.400 -0.002 0.000 0.799 44 E CB -0.480 29.223 29.700 0.004 0.000 0.755 44 E HN 0.480 nan 8.360 nan 0.000 0.447 45 E N 1.008 121.212 120.200 0.007 0.000 2.160 45 E HA -0.137 4.214 4.350 0.000 0.000 0.195 45 E C 1.563 178.160 176.600 -0.005 0.000 0.991 45 E CA 0.588 56.995 56.400 0.010 0.000 0.810 45 E CB -0.442 29.275 29.700 0.027 0.000 0.742 45 E HN 0.517 nan 8.360 nan 0.000 0.466 46 G N 1.005 109.795 108.800 -0.016 0.000 2.774 46 G HA2 -0.500 3.460 3.960 0.000 0.000 0.342 46 G HA3 -0.500 3.460 3.960 0.000 0.000 0.342 46 G C 1.220 176.106 174.900 -0.023 0.000 1.185 46 G CA 1.027 46.115 45.100 -0.020 0.000 0.956 46 G HN 0.405 nan 8.290 nan 0.000 0.561 47 S N 0.310 116.001 115.700 -0.014 0.000 2.548 47 S HA 0.171 4.641 4.470 0.000 0.000 0.215 47 S C 1.492 176.085 174.600 -0.011 0.000 0.976 47 S CA 0.794 58.986 58.200 -0.013 0.000 0.908 47 S CB -0.078 63.117 63.200 -0.007 0.000 0.781 47 S HN 0.462 nan 8.310 nan 0.000 0.519 48 R N 2.578 123.074 120.500 -0.007 0.000 2.893 48 R HA 0.250 4.590 4.340 0.000 0.000 0.317 48 R C -0.105 176.197 176.300 0.003 0.000 1.239 48 R CA -0.027 56.074 56.100 0.001 0.000 1.128 48 R CB -0.381 29.924 30.300 0.007 0.000 1.377 48 R HN 0.467 nan 8.270 nan 0.000 0.583 49 S N -0.810 114.879 115.700 -0.017 0.000 2.437 49 S HA 0.465 4.936 4.470 0.000 0.000 0.305 49 S C -1.980 172.587 174.600 -0.055 0.000 1.109 49 S CA -1.203 56.977 58.200 -0.034 0.000 1.099 49 S CB 2.435 65.576 63.200 -0.098 0.000 1.004 49 S HN -0.125 nan 8.310 nan 0.000 0.475 50 P HA 0.142 nan 4.420 nan 0.000 0.220 50 P C 0.395 177.643 177.300 -0.086 0.000 1.152 50 P CA 0.695 63.795 63.100 0.001 0.000 0.812 50 P CB -0.181 31.577 31.700 0.096 0.000 0.792 51 A N 0.541 123.163 122.820 -0.330 0.000 2.572 51 A HA -0.121 4.199 4.320 0.000 0.000 0.256 51 A C 0.702 178.135 177.584 -0.252 0.000 1.041 51 A CA 0.807 52.483 52.037 -0.602 0.000 0.790 51 A CB -0.653 17.399 19.000 -1.581 0.000 0.947 51 A HN 0.142 nan 8.150 nan 0.000 0.518 52 D N 0.882 121.225 120.400 -0.095 0.000 2.259 52 D HA 0.202 4.842 4.640 0.000 0.000 0.216 52 D C 0.156 176.480 176.300 0.040 0.000 0.961 52 D CA 1.038 55.028 54.000 -0.017 0.000 0.878 52 D CB 0.283 41.093 40.800 0.016 0.000 1.009 52 D HN 0.365 nan 8.370 nan 0.000 0.490 53 V N 0.327 120.302 119.914 0.101 0.000 2.914 53 V HA 0.387 4.507 4.120 0.000 0.000 0.314 53 V C -1.417 174.863 176.094 0.310 0.000 1.084 53 V CA -1.047 61.378 62.300 0.209 0.000 0.963 53 V CB 2.573 34.590 31.823 0.324 0.000 1.025 53 V HN -0.067 nan 8.190 nan 0.000 0.432 54 F N 3.772 123.804 119.950 0.137 0.000 2.403 54 F HA 0.551 5.078 4.527 0.000 0.000 0.355 54 F C -1.058 174.889 175.800 0.245 0.000 1.119 54 F CA -1.461 56.644 58.000 0.174 0.000 1.007 54 F CB 1.017 40.077 39.000 0.100 0.000 1.194 54 F HN 0.515 nan 8.300 nan 0.000 0.443 55 Y N 5.763 125.961 120.300 -0.170 0.000 2.595 55 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 55 Y C -0.208 175.358 175.900 -0.556 0.000 0.996 55 Y CA -0.989 56.955 58.100 -0.260 0.000 1.260 55 Y CB 0.388 38.848 38.460 0.000 0.000 1.108 55 Y HN 0.554 nan 8.280 nan 0.000 0.509 56 S N 3.874 119.071 115.700 -0.839 0.000 2.472 56 S HA 0.271 4.741 4.470 0.000 0.000 0.303 56 S C 0.718 175.018 174.600 -0.499 0.000 1.099 56 S CA -0.689 57.035 58.200 -0.793 0.000 1.077 56 S CB 1.422 64.015 63.200 -1.011 0.000 1.031 56 S HN 0.686 nan 8.310 nan 0.000 0.487 57 E N 2.809 122.791 120.200 -0.363 0.000 2.418 57 E HA -0.031 4.319 4.350 0.000 0.000 0.197 57 E C -0.090 176.389 176.600 -0.201 0.000 1.026 57 E CA 0.695 56.923 56.400 -0.286 0.000 0.862 57 E CB -0.078 29.484 29.700 -0.231 0.000 0.799 57 E HN 0.814 nan 8.360 nan 0.000 0.518 58 Q N -0.369 119.317 119.800 -0.189 0.000 2.387 58 Q HA 0.469 4.809 4.340 0.000 0.000 0.273 58 Q C 0.948 176.827 176.000 -0.202 0.000 1.089 58 Q CA -0.545 55.174 55.803 -0.139 0.000 0.824 58 Q CB 2.184 30.874 28.738 -0.081 0.000 1.367 58 Q HN 0.012 nan 8.270 nan 0.000 0.443 59 I N 2.039 122.482 120.570 -0.212 0.000 2.480 59 I HA -0.069 4.101 4.170 0.000 0.000 0.251 59 I C -0.794 175.105 176.117 -0.363 0.000 1.124 59 I CA 0.118 61.174 61.300 -0.406 0.000 1.444 59 I CB -0.842 36.949 38.000 -0.348 0.000 1.098 59 I HN 0.522 nan 8.210 nan 0.000 0.428 60 P HA -0.166 nan 4.420 nan 0.000 0.219 60 P C 1.329 178.579 177.300 -0.083 0.000 1.146 60 P CA 1.668 64.700 63.100 -0.114 0.000 0.808 60 P CB 0.076 31.744 31.700 -0.054 0.000 0.779 61 A N -0.428 122.363 122.820 -0.050 0.000 2.066 61 A HA -0.023 4.297 4.320 0.000 0.000 0.218 61 A C 2.271 179.916 177.584 0.102 0.000 1.157 61 A CA 0.871 52.957 52.037 0.081 0.000 0.670 61 A CB -1.213 17.922 19.000 0.224 0.000 0.804 61 A HN 0.178 nan 8.150 nan 0.000 0.453 62 L N -1.743 119.411 121.223 -0.116 0.000 2.463 62 L HA 0.097 4.437 4.340 0.000 0.000 0.219 62 L C 2.811 179.505 176.870 -0.295 0.000 1.088 62 L CA 0.646 55.332 54.840 -0.257 0.000 0.849 62 L CB -0.216 41.392 42.059 -0.750 0.000 1.012 62 L HN 0.376 nan 8.230 nan 0.000 0.468 63 A N 0.538 123.207 122.820 -0.251 0.000 1.929 63 A HA -0.152 4.168 4.320 0.000 0.000 0.216 63 A C 2.418 180.002 177.584 -0.001 0.000 1.176 63 A CA 1.940 53.932 52.037 -0.075 0.000 0.628 63 A CB -0.778 18.190 19.000 -0.053 0.000 0.816 63 A HN 0.460 nan 8.150 nan 0.000 0.444 64 T N -0.377 114.167 114.554 -0.017 0.000 2.569 64 T HA -0.161 4.189 4.350 0.000 0.000 0.263 64 T C 1.764 176.469 174.700 0.008 0.000 1.074 64 T CA 1.545 63.645 62.100 -0.001 0.000 1.176 64 T CB -0.973 67.889 68.868 -0.010 0.000 0.863 64 T HN 0.262 nan 8.240 nan 0.000 0.410 65 L N 1.459 122.681 121.223 -0.002 0.000 2.450 65 L HA -0.086 4.254 4.340 0.000 0.000 0.225 65 L C 3.065 179.963 176.870 0.046 0.000 1.145 65 L CA 1.093 55.934 54.840 0.002 0.000 0.801 65 L CB -0.728 41.316 42.059 -0.024 0.000 0.924 65 L HN 0.441 nan 8.230 nan 0.000 0.447 66 S N -0.062 115.682 115.700 0.074 0.000 2.341 66 S HA -0.042 4.428 4.470 0.000 0.000 0.216 66 S C 2.186 176.840 174.600 0.089 0.000 1.034 66 S CA 0.916 59.195 58.200 0.131 0.000 0.964 66 S CB -0.002 63.330 63.200 0.221 0.000 0.882 66 S HN 0.407 nan 8.310 nan 0.000 0.469 67 A N 1.212 124.073 122.820 0.069 0.000 1.972 67 A HA 0.232 4.552 4.320 0.000 0.000 0.219 67 A C 2.183 179.787 177.584 0.033 0.000 1.169 67 A CA 1.726 53.792 52.037 0.048 0.000 0.635 67 A CB -1.085 17.938 19.000 0.037 0.000 0.810 67 A HN 0.787 nan 8.150 nan 0.000 0.446 68 A N -0.529 122.307 122.820 0.027 0.000 2.252 68 A HA 0.157 4.477 4.320 0.000 0.000 0.207 68 A C 0.571 178.166 177.584 0.019 0.000 1.194 68 A CA 0.089 52.135 52.037 0.015 0.000 0.809 68 A CB -0.616 18.386 19.000 0.003 0.000 0.814 68 A HN 0.512 nan 8.150 nan 0.000 0.482 69 N N -0.421 118.299 118.700 0.033 0.000 2.637 69 N HA -0.153 4.587 4.740 0.000 0.000 0.287 69 N C 0.112 175.638 175.510 0.026 0.000 1.130 69 N CA 1.054 54.125 53.050 0.036 0.000 0.764 69 N CB -0.769 37.734 38.487 0.027 0.000 0.935 69 N HN 0.599 nan 8.380 nan 0.000 0.558 70 L N -0.297 120.945 121.223 0.032 0.000 3.217 70 L HA 0.285 4.625 4.340 0.000 0.000 0.288 70 L C 0.369 177.257 176.870 0.030 0.000 1.202 70 L CA 0.084 54.933 54.840 0.015 0.000 1.027 70 L CB 0.337 42.390 42.059 -0.010 0.000 1.427 70 L HN 0.152 nan 8.230 nan 0.000 0.600 71 L N 0.333 121.594 121.223 0.064 0.000 2.322 71 L HA 0.418 4.758 4.340 0.000 0.000 0.279 71 L C 0.171 177.086 176.870 0.075 0.000 1.036 71 L CA -0.682 54.212 54.840 0.090 0.000 0.807 71 L CB 1.455 43.609 42.059 0.159 0.000 1.226 71 L HN -0.039 nan 8.230 nan 0.000 0.433 72 E N 2.504 122.745 120.200 0.068 0.000 2.338 72 E HA 0.189 4.539 4.350 0.000 0.000 0.272 72 E C -2.232 174.397 176.600 0.048 0.000 1.029 72 E CA -1.743 54.687 56.400 0.050 0.000 0.872 72 E CB 0.988 30.715 29.700 0.045 0.000 1.015 72 E HN 0.247 nan 8.360 nan 0.000 0.417 73 P HA 0.011 nan 4.420 nan 0.000 0.258 73 P C -0.211 177.091 177.300 0.004 0.000 1.563 73 P CA 0.154 63.259 63.100 0.008 0.000 1.241 73 P CB -0.188 31.512 31.700 -0.000 0.000 1.811 74 L N 4.797 126.025 121.223 0.007 0.000 2.628 74 L HA -0.031 4.309 4.340 0.000 0.000 0.292 74 L C -1.213 175.651 176.870 -0.010 0.000 1.250 74 L CA -1.178 53.666 54.840 0.006 0.000 0.892 74 L CB -0.596 41.466 42.059 0.005 0.000 1.138 74 L HN 0.184 nan 8.230 nan 0.000 0.502 75 P HA -0.058 nan 4.420 nan 0.000 0.268 75 P C 0.254 177.544 177.300 -0.016 0.000 1.208 75 P CA -0.002 63.096 63.100 -0.003 0.000 0.777 75 P CB 0.767 32.473 31.700 0.010 0.000 0.875 76 A N 3.272 126.080 122.820 -0.020 0.000 1.873 76 A HA -0.232 4.088 4.320 0.000 0.000 0.218 76 A C 2.348 179.920 177.584 -0.021 0.000 1.193 76 A CA 2.763 54.783 52.037 -0.028 0.000 0.629 76 A CB -1.868 17.118 19.000 -0.025 0.000 0.826 76 A HN 0.690 nan 8.150 nan 0.000 0.447 77 S N -1.049 114.647 115.700 -0.007 0.000 2.420 77 S HA -0.168 4.302 4.470 0.000 0.000 0.237 77 S C 1.745 176.347 174.600 0.003 0.000 1.023 77 S CA 2.036 60.238 58.200 0.003 0.000 0.991 77 S CB -1.125 62.082 63.200 0.012 0.000 0.792 77 S HN 0.544 nan 8.310 nan 0.000 0.488 78 T N 2.422 116.975 114.554 -0.001 0.000 2.809 78 T HA 0.232 4.582 4.350 0.000 0.000 0.260 78 T C 1.761 176.450 174.700 -0.019 0.000 1.039 78 T CA 1.283 63.382 62.100 -0.002 0.000 1.141 78 T CB -0.344 68.526 68.868 0.003 0.000 0.869 78 T HN 0.397 nan 8.240 nan 0.000 0.437 79 I N 1.828 122.375 120.570 -0.037 0.000 2.353 79 I HA -0.119 4.051 4.170 0.000 0.000 0.248 79 I C 2.673 178.755 176.117 -0.058 0.000 1.119 79 I CA 0.693 61.955 61.300 -0.062 0.000 1.417 79 I CB -0.452 37.483 38.000 -0.109 0.000 1.078 79 I HN 0.302 nan 8.210 nan 0.000 0.421 80 N N 1.415 120.087 118.700 -0.046 0.000 2.184 80 N HA -0.258 4.482 4.740 0.000 0.000 0.190 80 N C 1.601 177.096 175.510 -0.025 0.000 1.011 80 N CA 1.409 54.437 53.050 -0.036 0.000 0.867 80 N CB 0.028 38.503 38.487 -0.021 0.000 0.993 80 N HN 0.322 nan 8.380 nan 0.000 0.433 81 E N -0.191 120.001 120.200 -0.013 0.000 2.065 81 E HA -0.181 4.169 4.350 0.000 0.000 0.201 81 E C 1.628 178.205 176.600 -0.039 0.000 1.016 81 E CA 2.006 58.402 56.400 -0.005 0.000 0.818 81 E CB -0.619 29.081 29.700 -0.000 0.000 0.749 81 E HN 0.678 nan 8.360 nan 0.000 0.453 82 T N -1.659 112.871 114.554 -0.039 0.000 3.163 82 T HA 0.155 4.505 4.350 0.000 0.000 0.252 82 T C 0.843 175.516 174.700 -0.045 0.000 1.056 82 T CA -0.406 61.670 62.100 -0.039 0.000 0.947 82 T CB 0.200 69.062 68.868 -0.011 0.000 1.016 82 T HN -0.031 nan 8.240 nan 0.000 0.554 83 R N 0.653 121.119 120.500 -0.057 0.000 2.698 83 R HA 0.456 4.797 4.340 0.000 0.000 0.266 83 R C 0.142 176.409 176.300 -0.055 0.000 1.026 83 R CA 0.696 56.757 56.100 -0.064 0.000 1.102 83 R CB -0.140 30.122 30.300 -0.063 0.000 0.978 83 R HN 0.484 nan 8.270 nan 0.000 0.436 84 G N 1.950 110.716 108.800 -0.056 0.000 2.601 84 G HA2 0.166 4.126 3.960 0.000 0.000 0.291 84 G HA3 0.166 4.126 3.960 0.000 0.000 0.291 84 G C -1.619 173.255 174.900 -0.043 0.000 1.456 84 G CA -0.878 44.198 45.100 -0.041 0.000 0.804 84 G HN 0.493 nan 8.290 nan 0.000 0.499 85 K N 0.253 120.635 120.400 -0.029 0.000 2.408 85 K HA 0.489 4.809 4.320 0.000 0.000 0.231 85 K C 1.185 177.771 176.600 -0.024 0.000 1.261 85 K CA 1.004 57.274 56.287 -0.028 0.000 1.193 85 K CB -0.604 31.884 32.500 -0.019 0.000 1.431 85 K HN 1.418 nan 8.250 nan 0.000 0.243 86 G N 0.244 109.019 108.800 -0.042 0.000 3.259 86 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 86 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 86 G C -0.520 174.307 174.900 -0.122 0.000 0.993 86 G CA -0.209 44.866 45.100 -0.043 0.000 0.836 86 G HN 0.232 nan 8.290 nan 0.000 0.514 87 V N 3.431 123.268 119.914 -0.128 0.000 2.493 87 V HA 0.296 4.416 4.120 0.000 0.000 0.292 87 V C -1.434 174.508 176.094 -0.253 0.000 1.016 87 V CA -0.654 61.506 62.300 -0.233 0.000 1.097 87 V CB 0.707 32.465 31.823 -0.109 0.000 0.947 87 V HN 0.169 nan 8.190 nan 0.000 0.479 88 P HA 0.113 nan 4.420 nan 0.000 0.265 88 P C -0.756 176.424 177.300 -0.201 0.000 1.187 88 P CA 0.201 63.207 63.100 -0.156 0.000 0.766 88 P CB 0.416 32.122 31.700 0.010 0.000 0.820 89 V N 2.454 122.217 119.914 -0.251 0.000 2.540 89 V HA 0.558 4.678 4.120 0.000 0.000 0.302 89 V C 0.167 175.911 176.094 -0.584 0.000 1.035 89 V CA -1.058 60.992 62.300 -0.416 0.000 0.873 89 V CB 1.704 33.380 31.823 -0.245 0.000 0.992 89 V HN 0.634 nan 8.190 nan 0.000 0.428 90 A N 3.365 125.567 122.820 -1.031 0.000 2.404 90 A HA 0.637 4.957 4.320 0.000 0.000 0.273 90 A C 1.427 178.769 177.584 -0.404 0.000 1.144 90 A CA 0.376 51.810 52.037 -1.005 0.000 0.806 90 A CB 0.651 18.699 19.000 -1.588 0.000 1.080 90 A HN 1.389 nan 8.150 nan 0.000 0.509 91 A N 3.010 125.724 122.820 -0.175 0.000 1.933 91 A HA -0.107 4.213 4.320 0.000 0.000 0.218 91 A C 1.697 179.227 177.584 -0.089 0.000 1.175 91 A CA 1.632 53.611 52.037 -0.097 0.000 0.628 91 A CB -0.215 18.770 19.000 -0.024 0.000 0.814 91 A HN 0.773 nan 8.150 nan 0.000 0.444 92 K N -0.396 119.960 120.400 -0.072 0.000 2.520 92 K HA 0.136 4.456 4.320 0.000 0.000 0.205 92 K C -0.416 176.136 176.600 -0.081 0.000 1.035 92 K CA -0.136 56.126 56.287 -0.043 0.000 1.188 92 K CB 0.063 32.576 32.500 0.021 0.000 0.894 92 K HN 0.403 nan 8.250 nan 0.000 0.497 93 K N 1.712 122.009 120.400 -0.172 0.000 3.034 93 K HA -0.192 4.129 4.320 0.000 0.000 0.255 93 K C -0.018 176.509 176.600 -0.122 0.000 0.903 93 K CA 1.224 57.397 56.287 -0.191 0.000 0.667 93 K CB -0.965 31.463 32.500 -0.121 0.000 1.335 93 K HN 0.472 nan 8.250 nan 0.000 0.479 94 D N -0.320 120.024 120.400 -0.093 0.000 2.395 94 D HA 0.004 4.644 4.640 0.000 0.000 0.213 94 D C 0.351 176.776 176.300 0.209 0.000 1.110 94 D CA -0.221 53.817 54.000 0.064 0.000 0.835 94 D CB -0.031 40.845 40.800 0.127 0.000 0.965 94 D HN 0.471 nan 8.370 nan 0.000 0.505 95 W N -0.437 120.873 121.300 0.016 0.000 3.419 95 W HA 0.588 5.248 4.660 0.001 0.000 0.298 95 W C -2.552 173.964 176.519 -0.006 0.000 1.260 95 W CA -1.238 56.118 57.345 0.017 0.000 1.199 95 W CB 0.797 30.278 29.460 0.034 0.000 1.349 95 W HN -0.259 nan 8.180 nan 0.000 0.557 96 V N 2.693 122.807 119.914 0.334 0.000 2.604 96 V HA 0.799 4.919 4.120 0.000 0.000 0.305 96 V C -0.236 176.039 176.094 0.302 0.000 1.043 96 V CA -0.433 61.971 62.300 0.173 0.000 0.888 96 V CB 1.442 33.294 31.823 0.047 0.000 0.995 96 V HN 0.881 nan 8.190 nan 0.000 0.429 97 A N 6.222 129.192 122.820 0.251 0.000 2.362 97 A HA 0.604 4.924 4.320 0.000 0.000 0.276 97 A C 0.415 178.075 177.584 0.126 0.000 1.153 97 A CA -0.223 51.952 52.037 0.229 0.000 0.813 97 A CB 0.464 19.573 19.000 0.182 0.000 1.081 97 A HN 0.968 nan 8.150 nan 0.000 0.507 98 L N 2.055 123.344 121.223 0.109 0.000 2.356 98 L HA 0.175 4.515 4.340 0.000 0.000 0.193 98 L C 1.206 178.121 176.870 0.075 0.000 1.087 98 L CA 0.922 55.806 54.840 0.074 0.000 0.817 98 L CB -0.289 41.818 42.059 0.080 0.000 1.035 98 L HN 0.811 nan 8.230 nan 0.000 0.482 99 S N -1.093 114.649 115.700 0.069 0.000 2.661 99 S HA 0.799 5.270 4.470 0.000 0.000 0.285 99 S C -0.478 174.150 174.600 0.046 0.000 1.138 99 S CA -0.357 57.877 58.200 0.056 0.000 0.855 99 S CB 2.109 65.311 63.200 0.004 0.000 1.136 99 S HN 0.112 nan 8.310 nan 0.000 0.484 100 G N -0.092 108.709 108.800 0.003 0.000 2.569 100 G HA2 0.722 4.682 3.960 0.000 0.000 0.300 100 G HA3 0.722 4.682 3.960 0.000 0.000 0.300 100 G C -1.447 173.406 174.900 -0.078 0.000 1.269 100 G CA -1.099 43.894 45.100 -0.178 0.000 0.959 100 G HN 0.725 nan 8.290 nan 0.000 0.478 101 R N 0.016 120.420 120.500 -0.160 0.000 2.621 101 R HA 0.615 4.955 4.340 0.000 0.000 0.292 101 R C -0.775 175.507 176.300 -0.030 0.000 0.969 101 R CA -0.644 55.460 56.100 0.007 0.000 0.887 101 R CB 2.275 32.583 30.300 0.012 0.000 1.180 101 R HN 0.527 nan 8.270 nan 0.000 0.450 102 S N 1.323 117.080 115.700 0.095 0.000 2.593 102 S HA 0.443 4.913 4.470 0.000 0.000 0.297 102 S C -0.427 174.210 174.600 0.062 0.000 1.112 102 S CA -0.809 57.412 58.200 0.035 0.000 1.043 102 S CB 1.032 64.273 63.200 0.068 0.000 1.054 102 S HN 0.374 nan 8.310 nan 0.000 0.516 103 R N 2.239 122.749 120.500 0.017 0.000 2.221 103 R HA 0.475 4.815 4.340 0.000 0.000 0.327 103 R C -0.471 175.798 176.300 -0.052 0.000 1.033 103 R CA -0.262 55.840 56.100 0.003 0.000 0.887 103 R CB 0.788 31.088 30.300 -0.001 0.000 1.057 103 R HN 0.604 nan 8.270 nan 0.000 0.455 104 V N 0.095 119.944 119.914 -0.109 0.000 3.040 104 V HA 0.591 4.711 4.120 0.000 0.000 0.312 104 V C -0.496 175.491 176.094 -0.179 0.000 1.115 104 V CA -0.954 61.182 62.300 -0.273 0.000 0.998 104 V CB 2.516 34.033 31.823 -0.509 0.000 1.042 104 V HN 0.263 nan 8.190 nan 0.000 0.433 105 V N 2.906 122.698 119.914 -0.202 0.000 2.328 105 V HA 0.387 4.507 4.120 0.000 0.000 0.278 105 V C 0.170 176.210 176.094 -0.090 0.000 1.021 105 V CA -0.453 61.763 62.300 -0.142 0.000 0.838 105 V CB 1.268 33.016 31.823 -0.125 0.000 0.999 105 V HN 0.787 nan 8.190 nan 0.000 0.447 106 V N 8.053 127.921 119.914 -0.077 0.000 2.432 106 V HA 0.451 4.571 4.120 0.000 0.000 0.271 106 V C -0.493 175.646 176.094 0.075 0.000 1.046 106 V CA -0.152 62.112 62.300 -0.059 0.000 0.945 106 V CB 0.912 32.684 31.823 -0.084 0.000 0.992 106 V HN 0.816 nan 8.190 nan 0.000 0.471 107 Y N 3.069 123.317 120.300 -0.086 0.000 2.524 107 Y HA 0.682 5.232 4.550 0.000 0.000 0.344 107 Y C -0.380 175.547 175.900 0.044 0.000 1.012 107 Y CA -2.554 55.546 58.100 -0.000 0.000 1.068 107 Y CB 0.990 39.469 38.460 0.033 0.000 1.249 107 Y HN 0.532 nan 8.280 nan 0.000 0.468 108 D N 1.887 122.346 120.400 0.097 0.000 2.422 108 D HA 0.091 4.731 4.640 0.000 0.000 0.227 108 D C 1.144 177.480 176.300 0.060 0.000 1.190 108 D CA 0.249 54.272 54.000 0.038 0.000 0.905 108 D CB 0.867 41.714 40.800 0.079 0.000 1.034 108 D HN 0.797 nan 8.370 nan 0.000 0.507 109 T N 1.550 116.061 114.554 -0.072 0.000 2.918 109 T HA -0.224 4.126 4.350 0.000 0.000 0.271 109 T C 1.704 176.464 174.700 0.099 0.000 1.104 109 T CA 0.929 63.047 62.100 0.029 0.000 1.114 109 T CB -0.086 68.773 68.868 -0.016 0.000 0.855 109 T HN 0.361 nan 8.240 nan 0.000 0.518 110 R N 0.812 121.357 120.500 0.074 0.000 2.148 110 R HA 0.150 4.490 4.340 0.000 0.000 0.223 110 R C 2.332 178.661 176.300 0.049 0.000 1.088 110 R CA 0.913 57.036 56.100 0.038 0.000 0.985 110 R CB 0.022 30.305 30.300 -0.028 0.000 0.880 110 R HN 0.401 nan 8.270 nan 0.000 0.451 111 K N -0.914 119.533 120.400 0.078 0.000 2.412 111 K HA 0.218 4.538 4.320 0.000 0.000 0.202 111 K C -0.109 176.556 176.600 0.107 0.000 1.102 111 K CA -0.020 56.312 56.287 0.075 0.000 1.027 111 K CB 0.944 33.481 32.500 0.062 0.000 0.931 111 K HN -0.041 nan 8.250 nan 0.000 0.557 112 L N 0.774 122.103 121.223 0.176 0.000 2.401 112 L HA 0.374 4.715 4.340 0.000 0.000 0.266 112 L C -0.744 176.280 176.870 0.258 0.000 0.991 112 L CA -0.258 54.709 54.840 0.212 0.000 0.818 112 L CB 2.185 44.410 42.059 0.278 0.000 1.321 112 L HN -0.089 nan 8.230 nan 0.000 0.413 113 S N 1.667 117.465 115.700 0.164 0.000 2.616 113 S HA 0.149 4.619 4.470 0.000 0.000 0.277 113 S C 0.979 175.615 174.600 0.060 0.000 1.234 113 S CA -0.345 57.942 58.200 0.145 0.000 1.028 113 S CB 0.908 64.162 63.200 0.090 0.000 0.988 113 S HN 0.751 nan 8.310 nan 0.000 0.522 114 E N 1.383 121.630 120.200 0.079 0.000 2.448 114 E HA -0.154 4.197 4.350 0.000 0.000 0.203 114 E C 0.309 176.868 176.600 -0.067 0.000 1.046 114 E CA 1.069 57.444 56.400 -0.040 0.000 0.871 114 E CB 0.107 29.857 29.700 0.084 0.000 0.790 114 E HN 0.407 nan 8.360 nan 0.000 0.545 115 K N -0.093 120.296 120.400 -0.019 0.000 2.464 115 K HA 0.072 4.392 4.320 0.000 0.000 0.206 115 K C 0.459 177.071 176.600 0.019 0.000 1.186 115 K CA 0.014 56.300 56.287 -0.001 0.000 0.990 115 K CB 0.415 32.925 32.500 0.017 0.000 1.003 115 K HN 0.051 nan 8.250 nan 0.000 0.562 116 D N 2.012 122.433 120.400 0.035 0.000 2.494 116 D HA 0.054 4.694 4.640 0.000 0.000 0.249 116 D C 0.401 176.798 176.300 0.161 0.000 1.223 116 D CA 0.340 54.386 54.000 0.077 0.000 0.865 116 D CB -0.089 40.754 40.800 0.072 0.000 0.974 116 D HN 0.125 nan 8.370 nan 0.000 0.491 117 L N 0.097 121.391 121.223 0.118 0.000 2.365 117 L HA 0.296 4.636 4.340 0.000 0.000 0.267 117 L C 0.887 177.835 176.870 0.130 0.000 1.033 117 L CA -1.125 53.822 54.840 0.179 0.000 0.802 117 L CB 1.084 43.150 42.059 0.011 0.000 1.267 117 L HN -0.276 nan 8.230 nan 0.000 0.457 118 E N 1.104 121.316 120.200 0.020 0.000 2.354 118 E HA 0.080 4.430 4.350 0.000 0.000 0.269 118 E C 0.243 176.764 176.600 -0.131 0.000 1.036 118 E CA -0.229 56.042 56.400 -0.215 0.000 0.876 118 E CB 0.929 30.073 29.700 -0.926 0.000 1.009 118 E HN 0.318 nan 8.360 nan 0.000 0.416 119 K N 0.357 120.710 120.400 -0.077 0.000 2.432 119 K HA 0.039 4.359 4.320 0.000 0.000 0.196 119 K C 0.697 177.332 176.600 0.060 0.000 1.038 119 K CA 0.217 56.509 56.287 0.009 0.000 0.986 119 K CB 0.278 32.773 32.500 -0.008 0.000 0.782 119 K HN 0.237 nan 8.250 nan 0.000 0.485 120 S N -0.318 115.335 115.700 -0.080 0.000 2.543 120 S HA 0.181 4.651 4.470 0.000 0.000 0.271 120 S C 0.424 174.896 174.600 -0.214 0.000 1.148 120 S CA -0.658 57.484 58.200 -0.097 0.000 0.914 120 S CB 1.951 65.115 63.200 -0.059 0.000 1.096 120 S HN -0.131 nan 8.310 nan 0.000 0.471 121 V N 6.103 125.944 119.914 -0.122 0.000 2.688 121 V HA -0.080 4.040 4.120 0.000 0.000 0.256 121 V C 1.697 177.868 176.094 0.127 0.000 1.084 121 V CA 2.137 64.463 62.300 0.043 0.000 1.103 121 V CB -0.797 31.078 31.823 0.088 0.000 0.688 121 V HN 0.833 nan 8.190 nan 0.000 0.480 122 L N -0.018 121.176 121.223 -0.048 0.000 2.141 122 L HA -0.110 4.230 4.340 0.000 0.000 0.209 122 L C 2.341 179.308 176.870 0.163 0.000 1.094 122 L CA 1.499 56.406 54.840 0.112 0.000 0.763 122 L CB -0.856 41.179 42.059 -0.039 0.000 0.908 122 L HN 0.360 nan 8.230 nan 0.000 0.437 123 N N -0.332 118.322 118.700 -0.077 0.000 2.364 123 N HA -0.194 4.546 4.740 0.000 0.000 0.183 123 N C 1.669 177.100 175.510 -0.132 0.000 1.022 123 N CA 1.175 54.163 53.050 -0.104 0.000 0.883 123 N CB -0.165 38.211 38.487 -0.184 0.000 0.965 123 N HN 0.358 nan 8.380 nan 0.000 0.438 124 Y N 0.959 121.167 120.300 -0.153 0.000 2.483 124 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 124 Y C 1.577 177.443 175.900 -0.057 0.000 1.143 124 Y CA -0.044 57.790 58.100 -0.444 0.000 1.289 124 Y CB -0.395 37.798 38.460 -0.445 0.000 0.983 124 Y HN -0.048 nan 8.280 nan 0.000 0.556 125 A N 0.868 123.788 122.820 0.166 0.000 3.135 125 A HA 0.443 4.763 4.320 0.000 0.000 0.253 125 A C 0.331 178.109 177.584 0.324 0.000 1.638 125 A CA 0.304 52.434 52.037 0.155 0.000 1.295 125 A CB -1.251 17.767 19.000 0.030 0.000 1.106 125 A HN 0.248 nan 8.150 nan 0.000 0.648 126 T N -4.039 110.762 114.554 0.412 0.000 2.864 126 T HA 0.552 4.902 4.350 0.000 0.000 0.299 126 T C -2.656 171.949 174.700 -0.158 0.000 1.166 126 T CA -1.525 60.735 62.100 0.268 0.000 1.007 126 T CB 1.571 70.568 68.868 0.215 0.000 1.219 126 T HN -0.106 nan 8.240 nan 0.000 0.506 127 P HA -0.049 nan 4.420 nan 0.000 0.218 127 P C 1.216 178.289 177.300 -0.378 0.000 1.146 127 P CA 0.896 63.493 63.100 -0.837 0.000 0.813 127 P CB 0.118 31.506 31.700 -0.521 0.000 0.778 128 K N -1.813 118.460 120.400 -0.213 0.000 2.442 128 K HA -0.117 4.203 4.320 0.000 0.000 0.198 128 K C 0.202 176.434 176.600 -0.612 0.000 1.042 128 K CA 0.879 56.973 56.287 -0.322 0.000 0.958 128 K CB -0.201 32.164 32.500 -0.225 0.000 0.766 128 K HN 0.208 nan 8.250 nan 0.000 0.474 129 W N 1.002 122.287 121.300 -0.025 0.000 2.407 129 W HA 0.226 4.886 4.660 0.000 0.000 0.370 129 W C -0.520 176.034 176.519 0.057 0.000 0.928 129 W CA -0.912 56.469 57.345 0.061 0.000 2.005 129 W CB 0.502 30.061 29.460 0.166 0.000 1.171 129 W HN -0.227 nan 8.180 nan 0.000 0.572 130 K N 2.150 122.607 120.400 0.095 0.000 2.419 130 K HA -0.008 4.313 4.320 0.000 0.000 0.282 130 K C 1.031 177.702 176.600 0.117 0.000 1.056 130 K CA 1.050 57.414 56.287 0.128 0.000 1.035 130 K CB -0.267 32.252 32.500 0.030 0.000 0.921 130 K HN 0.177 nan 8.250 nan 0.000 0.472 131 N N 2.742 121.535 118.700 0.155 0.000 2.884 131 N HA -0.250 4.491 4.740 0.000 0.000 0.210 131 N C 0.646 176.256 175.510 0.166 0.000 0.941 131 N CA 1.985 55.113 53.050 0.130 0.000 1.131 131 N CB -0.745 37.792 38.487 0.082 0.000 0.965 131 N HN 0.670 nan 8.380 nan 0.000 0.591 132 R N 0.321 120.937 120.500 0.193 0.000 2.115 132 R HA 0.092 4.432 4.340 0.000 0.000 0.230 132 R C 0.932 177.467 176.300 0.391 0.000 1.111 132 R CA 0.796 57.050 56.100 0.257 0.000 0.976 132 R CB 0.047 30.455 30.300 0.180 0.000 0.870 132 R HN 0.263 nan 8.270 nan 0.000 0.445 133 I N 0.723 121.534 120.570 0.401 0.000 2.336 133 I HA 0.330 4.500 4.170 0.000 0.000 0.292 133 I C -0.112 176.130 176.117 0.207 0.000 0.991 133 I CA -0.374 61.065 61.300 0.232 0.000 1.227 133 I CB 1.521 39.598 38.000 0.129 0.000 1.366 133 I HN 0.002 nan 8.210 nan 0.000 0.466 134 G N 6.184 115.121 108.800 0.228 0.000 2.454 134 G HA2 0.651 4.611 3.960 0.000 0.000 0.329 134 G HA3 0.651 4.611 3.960 0.000 0.000 0.329 134 G C -1.759 173.327 174.900 0.310 0.000 1.177 134 G CA -0.416 44.912 45.100 0.380 0.000 0.951 134 G HN 0.680 nan 8.290 nan 0.000 0.485 135 Y N -2.217 118.009 120.300 -0.123 0.000 2.656 135 Y HA 0.605 5.155 4.550 0.000 0.000 0.334 135 Y C -1.168 174.517 175.900 -0.358 0.000 1.179 135 Y CA -1.841 56.112 58.100 -0.246 0.000 1.050 135 Y CB 1.190 39.404 38.460 -0.411 0.000 1.308 135 Y HN 0.416 nan 8.280 nan 0.000 0.456 136 V N 3.386 123.016 119.914 -0.472 0.000 2.220 136 V HA 0.273 4.393 4.120 0.000 0.000 0.265 136 V C -1.745 173.945 176.094 -0.673 0.000 1.078 136 V CA -1.435 60.582 62.300 -0.472 0.000 0.872 136 V CB 0.718 32.421 31.823 -0.200 0.000 1.121 136 V HN 0.799 nan 8.190 nan 0.000 0.460 137 P HA -0.145 nan 4.420 nan 0.000 0.221 137 P C 1.220 178.474 177.300 -0.076 0.000 1.145 137 P CA 1.484 64.315 63.100 -0.448 0.000 0.795 137 P CB 0.124 31.698 31.700 -0.209 0.000 0.775 138 T N -4.813 109.670 114.554 -0.119 0.000 3.107 138 T HA 0.130 4.480 4.350 0.000 0.000 0.249 138 T C 0.950 175.666 174.700 0.027 0.000 1.096 138 T CA -0.295 61.792 62.100 -0.022 0.000 1.012 138 T CB -0.513 68.322 68.868 -0.055 0.000 0.977 138 T HN -0.048 nan 8.240 nan 0.000 0.527 139 S N 0.240 115.966 115.700 0.043 0.000 2.565 139 S HA 0.532 5.002 4.470 0.000 0.000 0.274 139 S C 1.690 176.404 174.600 0.189 0.000 1.309 139 S CA -0.219 58.045 58.200 0.107 0.000 1.043 139 S CB 0.744 64.005 63.200 0.103 0.000 0.939 139 S HN 0.436 nan 8.310 nan 0.000 0.504 140 G N 2.965 111.855 108.800 0.151 0.000 2.402 140 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 140 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 140 G C 1.503 176.496 174.900 0.155 0.000 1.162 140 G CA 0.735 45.917 45.100 0.136 0.000 0.777 140 G HN 0.901 nan 8.290 nan 0.000 0.539 141 A N 0.128 123.056 122.820 0.181 0.000 2.015 141 A HA 0.122 4.442 4.320 0.000 0.000 0.219 141 A C 2.097 179.809 177.584 0.214 0.000 1.163 141 A CA 1.260 53.400 52.037 0.170 0.000 0.646 141 A CB -0.476 18.632 19.000 0.179 0.000 0.806 141 A HN 0.348 nan 8.150 nan 0.000 0.448 142 F N -0.142 119.878 119.950 0.118 0.000 2.216 142 F HA -0.091 4.436 4.527 0.000 0.000 0.300 142 F C 1.763 177.654 175.800 0.153 0.000 1.085 142 F CA 1.341 59.441 58.000 0.166 0.000 1.326 142 F CB -0.186 38.913 39.000 0.165 0.000 1.027 142 F HN 0.214 nan 8.300 nan 0.000 0.497 143 L N 0.411 121.735 121.223 0.168 0.000 2.027 143 L HA -0.140 4.200 4.340 0.000 0.000 0.206 143 L C 2.360 179.230 176.870 -0.000 0.000 1.074 143 L CA 1.721 56.597 54.840 0.060 0.000 0.745 143 L CB -0.870 41.244 42.059 0.092 0.000 0.898 143 L HN 0.018 nan 8.230 nan 0.000 0.433 144 E N -0.625 119.590 120.200 0.025 0.000 2.085 144 E HA -0.311 4.040 4.350 0.000 0.000 0.194 144 E C 2.070 178.639 176.600 -0.052 0.000 0.994 144 E CA 1.335 57.735 56.400 -0.001 0.000 0.801 144 E CB -0.392 29.320 29.700 0.020 0.000 0.743 144 E HN 0.538 nan 8.360 nan 0.000 0.453 145 Q N 1.069 120.826 119.800 -0.072 0.000 2.096 145 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 145 Q C 2.126 177.964 176.000 -0.269 0.000 0.982 145 Q CA 1.358 57.059 55.803 -0.170 0.000 0.850 145 Q CB -0.349 28.303 28.738 -0.144 0.000 0.901 145 Q HN 0.356 nan 8.270 nan 0.000 0.422 146 I N -0.844 119.588 120.570 -0.230 0.000 2.142 146 I HA -0.256 3.914 4.170 0.000 0.000 0.240 146 I C 2.121 178.165 176.117 -0.122 0.000 1.078 146 I CA 1.006 62.193 61.300 -0.189 0.000 1.343 146 I CB -0.507 37.411 38.000 -0.136 0.000 1.046 146 I HN 0.056 nan 8.210 nan 0.000 0.405 147 V N 1.386 121.258 119.914 -0.069 0.000 2.317 147 V HA -0.373 3.747 4.120 0.000 0.000 0.251 147 V C 2.756 178.823 176.094 -0.046 0.000 1.065 147 V CA 2.238 64.525 62.300 -0.022 0.000 1.049 147 V CB -1.162 30.657 31.823 -0.006 0.000 0.651 147 V HN 0.539 nan 8.190 nan 0.000 0.450 148 A N -0.223 122.546 122.820 -0.086 0.000 1.877 148 A HA -0.168 4.152 4.320 0.000 0.000 0.216 148 A C 2.169 179.672 177.584 -0.135 0.000 1.186 148 A CA 1.980 53.956 52.037 -0.101 0.000 0.620 148 A CB -0.551 18.377 19.000 -0.121 0.000 0.822 148 A HN 0.523 nan 8.150 nan 0.000 0.443 149 I N -0.326 120.122 120.570 -0.203 0.000 2.286 149 I HA -0.212 3.958 4.170 0.000 0.000 0.248 149 I C 2.255 178.299 176.117 -0.122 0.000 1.115 149 I CA 1.045 62.208 61.300 -0.228 0.000 1.392 149 I CB -0.299 37.481 38.000 -0.367 0.000 1.065 149 I HN 0.152 nan 8.210 nan 0.000 0.418 150 V N 0.897 120.773 119.914 -0.063 0.000 2.358 150 V HA -0.233 3.887 4.120 0.000 0.000 0.246 150 V C 2.387 178.473 176.094 -0.013 0.000 1.047 150 V CA 1.677 63.980 62.300 0.004 0.000 1.035 150 V CB -0.630 31.255 31.823 0.103 0.000 0.658 150 V HN 0.387 nan 8.190 nan 0.000 0.452 151 K N -0.147 120.237 120.400 -0.027 0.000 2.097 151 K HA -0.065 4.256 4.320 0.000 0.000 0.206 151 K C 1.939 178.515 176.600 -0.039 0.000 1.049 151 K CA 1.291 57.560 56.287 -0.030 0.000 0.933 151 K CB -0.146 32.337 32.500 -0.029 0.000 0.717 151 K HN 0.381 nan 8.250 nan 0.000 0.442 152 L N -0.020 121.169 121.223 -0.057 0.000 2.470 152 L HA 0.041 4.381 4.340 0.000 0.000 0.219 152 L C 1.539 178.373 176.870 -0.060 0.000 1.071 152 L CA 0.432 55.236 54.840 -0.061 0.000 0.850 152 L CB 0.259 42.270 42.059 -0.080 0.000 1.040 152 L HN -0.068 nan 8.230 nan 0.000 0.475 153 K N 0.314 120.673 120.400 -0.067 0.000 2.438 153 K HA 0.367 4.687 4.320 0.000 0.000 0.206 153 K C 0.439 177.019 176.600 -0.034 0.000 1.081 153 K CA 0.525 56.777 56.287 -0.058 0.000 1.053 153 K CB 1.395 33.843 32.500 -0.087 0.000 0.908 153 K HN 0.173 nan 8.250 nan 0.000 0.556 154 G N 2.257 111.043 108.800 -0.023 0.000 2.755 154 G HA2 -0.272 3.688 3.960 0.000 0.000 0.686 154 G HA3 -0.272 3.688 3.960 0.000 0.000 0.686 154 G C 0.532 175.445 174.900 0.022 0.000 1.427 154 G CA 0.048 45.147 45.100 -0.001 0.000 0.873 154 G HN 0.230 nan 8.290 nan 0.000 0.580 155 E N 0.507 120.743 120.200 0.060 0.000 2.118 155 E HA -0.118 4.232 4.350 0.000 0.000 0.195 155 E C 2.776 179.411 176.600 0.059 0.000 0.992 155 E CA 1.954 58.419 56.400 0.107 0.000 0.804 155 E CB -0.283 29.530 29.700 0.187 0.000 0.741 155 E HN 1.119 nan 8.360 nan 0.000 0.458 156 A N 1.224 124.069 122.820 0.041 0.000 1.908 156 A HA -0.152 4.169 4.320 0.000 0.000 0.218 156 A C 2.359 179.962 177.584 0.032 0.000 1.181 156 A CA 2.012 54.068 52.037 0.032 0.000 0.627 156 A CB -0.698 18.316 19.000 0.024 0.000 0.818 156 A HN 0.413 nan 8.150 nan 0.000 0.445 157 A N -0.891 121.942 122.820 0.022 0.000 2.119 157 A HA 0.394 4.714 4.320 0.000 0.000 0.216 157 A C 2.306 179.915 177.584 0.041 0.000 1.152 157 A CA 1.458 53.508 52.037 0.022 0.000 0.708 157 A CB -0.610 18.382 19.000 -0.014 0.000 0.805 157 A HN 0.899 nan 8.150 nan 0.000 0.460 158 A N -0.363 122.474 122.820 0.029 0.000 1.874 158 A HA 0.085 4.405 4.320 0.000 0.000 0.214 158 A C 2.014 179.660 177.584 0.103 0.000 1.189 158 A CA 1.484 53.548 52.037 0.045 0.000 0.615 158 A CB -0.527 18.473 19.000 0.000 0.000 0.830 158 A HN 0.566 nan 8.150 nan 0.000 0.443 159 L N 0.113 121.368 121.223 0.053 0.000 2.141 159 L HA -0.070 4.270 4.340 0.000 0.000 0.209 159 L C 2.238 179.138 176.870 0.049 0.000 1.094 159 L CA 2.382 57.242 54.840 0.035 0.000 0.763 159 L CB -0.518 41.549 42.059 0.014 0.000 0.908 159 L HN 0.469 nan 8.230 nan 0.000 0.437 160 K N -1.494 118.949 120.400 0.071 0.000 2.002 160 K HA -0.275 4.045 4.320 0.000 0.000 0.209 160 K C 2.155 178.822 176.600 0.111 0.000 1.048 160 K CA 1.941 58.272 56.287 0.073 0.000 0.930 160 K CB -0.622 31.926 32.500 0.081 0.000 0.714 160 K HN 0.429 nan 8.250 nan 0.000 0.438 161 W N 1.785 123.056 121.300 -0.048 0.000 2.333 161 W HA -0.186 4.474 4.660 0.001 0.000 0.316 161 W C 1.523 177.997 176.519 -0.075 0.000 1.215 161 W CA 1.569 58.881 57.345 -0.055 0.000 1.278 161 W CB -0.437 28.979 29.460 -0.074 0.000 1.154 161 W HN 0.048 nan 8.180 nan 0.000 0.486 162 L N 0.628 121.855 121.223 0.008 0.000 2.549 162 L HA -0.142 4.198 4.340 0.000 0.000 0.230 162 L C 2.037 178.795 176.870 -0.186 0.000 1.162 162 L CA 1.168 55.904 54.840 -0.172 0.000 0.834 162 L CB -0.602 41.450 42.059 -0.012 0.000 0.947 162 L HN 0.012 nan 8.230 nan 0.000 0.452 163 K N -0.922 119.392 120.400 -0.144 0.000 2.354 163 K HA 0.126 4.446 4.320 0.000 0.000 0.194 163 K C 1.945 178.402 176.600 -0.239 0.000 1.038 163 K CA 0.493 56.685 56.287 -0.158 0.000 1.052 163 K CB 0.546 32.988 32.500 -0.097 0.000 0.861 163 K HN 0.249 nan 8.250 nan 0.000 0.535 164 G N 1.004 109.671 108.800 -0.222 0.000 2.459 164 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 164 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 164 G C 1.341 176.091 174.900 -0.250 0.000 1.155 164 G CA 0.059 45.044 45.100 -0.192 0.000 0.811 164 G HN 0.036 nan 8.290 nan 0.000 0.534 165 L N -0.094 120.862 121.223 -0.445 0.000 2.478 165 L HA 0.156 4.496 4.340 0.000 0.000 0.223 165 L C 2.522 179.063 176.870 -0.549 0.000 1.140 165 L CA 0.589 55.036 54.840 -0.656 0.000 0.842 165 L CB 0.031 41.358 42.059 -1.220 0.000 0.953 165 L HN 0.134 nan 8.230 nan 0.000 0.452 166 K N 0.200 120.389 120.400 -0.352 0.000 2.166 166 K HA -0.085 4.235 4.320 0.000 0.000 0.201 166 K C 2.033 178.546 176.600 -0.145 0.000 1.052 166 K CA 1.104 57.291 56.287 -0.167 0.000 0.969 166 K CB 0.173 32.591 32.500 -0.137 0.000 0.761 166 K HN -0.022 nan 8.250 nan 0.000 0.459 167 E N -1.041 118.991 120.200 -0.280 0.000 2.251 167 E HA 0.030 4.381 4.350 0.000 0.000 0.194 167 E C 1.145 177.654 176.600 -0.151 0.000 0.964 167 E CA 0.687 56.906 56.400 -0.302 0.000 0.868 167 E CB 0.219 29.596 29.700 -0.538 0.000 0.828 167 E HN 0.466 nan 8.360 nan 0.000 0.481 168 Y N -0.823 119.471 120.300 -0.011 0.000 2.507 168 Y HA 0.293 4.843 4.550 0.000 0.000 0.263 168 Y C 1.432 177.362 175.900 0.049 0.000 1.093 168 Y CA -0.269 57.849 58.100 0.030 0.000 1.285 168 Y CB 0.767 39.263 38.460 0.060 0.000 1.115 168 Y HN -0.075 nan 8.280 nan 0.000 0.533 169 G N 0.962 109.835 108.800 0.122 0.000 2.522 169 G HA2 0.528 4.488 3.960 0.000 0.000 0.304 169 G HA3 0.528 4.488 3.960 0.000 0.000 0.304 169 G C -0.941 174.088 174.900 0.215 0.000 1.210 169 G CA -0.668 44.518 45.100 0.143 0.000 0.960 169 G HN -0.020 nan 8.290 nan 0.000 0.497 170 K N 1.240 121.743 120.400 0.172 0.000 2.397 170 K HA 0.395 4.715 4.320 0.000 0.000 0.253 170 K C -2.730 173.405 176.600 -0.775 0.000 0.932 170 K CA -1.505 54.672 56.287 -0.183 0.000 0.795 170 K CB 3.174 35.568 32.500 -0.176 0.000 1.159 170 K HN 0.323 nan 8.250 nan 0.000 0.424 171 P HA 0.298 nan 4.420 nan 0.000 0.287 171 P C -1.463 175.077 177.300 -1.268 0.000 1.270 171 P CA -0.488 61.737 63.100 -1.458 0.000 0.844 171 P CB 0.828 31.884 31.700 -1.073 0.000 1.068 172 Y N -0.680 119.336 120.300 -0.473 0.000 2.492 172 Y HA 0.456 5.006 4.550 0.000 0.000 0.346 172 Y C 1.545 177.279 175.900 -0.276 0.000 0.997 172 Y CA -0.917 57.003 58.100 -0.299 0.000 1.025 172 Y CB 1.230 39.541 38.460 -0.249 0.000 1.263 172 Y HN 0.412 nan 8.280 nan 0.000 0.454 173 A N 2.249 125.034 122.820 -0.059 0.000 1.948 173 A HA -0.068 4.252 4.320 0.000 0.000 0.220 173 A C 0.534 178.061 177.584 -0.095 0.000 1.177 173 A CA 1.603 53.587 52.037 -0.089 0.000 0.636 173 A CB -0.228 18.733 19.000 -0.066 0.000 0.815 173 A HN 0.724 nan 8.150 nan 0.000 0.449 174 K N -3.020 117.323 120.400 -0.094 0.000 2.469 174 K HA 0.323 4.643 4.320 0.000 0.000 0.268 174 K C -0.250 176.240 176.600 -0.183 0.000 1.027 174 K CA -0.690 55.512 56.287 -0.143 0.000 0.893 174 K CB 0.730 33.131 32.500 -0.165 0.000 1.460 174 K HN -0.035 nan 8.250 nan 0.000 0.449 175 N N 0.611 119.147 118.700 -0.273 0.000 2.309 175 N HA -0.132 4.608 4.740 0.000 0.000 0.182 175 N C 1.480 176.774 175.510 -0.361 0.000 1.018 175 N CA 1.617 54.484 53.050 -0.305 0.000 0.876 175 N CB -0.043 38.200 38.487 -0.406 0.000 0.972 175 N HN 0.588 nan 8.380 nan 0.000 0.434 176 S N 0.151 115.606 115.700 -0.410 0.000 2.371 176 S HA -0.022 4.448 4.470 0.000 0.000 0.224 176 S C 2.107 176.526 174.600 -0.303 0.000 1.029 176 S CA 0.695 58.683 58.200 -0.354 0.000 0.978 176 S CB -0.618 62.404 63.200 -0.296 0.000 0.833 176 S HN 0.007 nan 8.310 nan 0.000 0.466 177 V N 2.099 121.859 119.914 -0.255 0.000 2.809 177 V HA 0.072 4.192 4.120 0.000 0.000 0.256 177 V C 2.956 178.809 176.094 -0.401 0.000 1.080 177 V CA 1.274 63.428 62.300 -0.244 0.000 1.102 177 V CB -1.247 30.488 31.823 -0.146 0.000 0.705 177 V HN 0.659 nan 8.190 nan 0.000 0.475 178 A N 0.221 122.779 122.820 -0.436 0.000 1.874 178 A HA -0.088 4.233 4.320 0.000 0.000 0.214 178 A C 2.092 179.390 177.584 -0.477 0.000 1.189 178 A CA 1.530 53.154 52.037 -0.688 0.000 0.615 178 A CB -0.516 18.294 19.000 -0.317 0.000 0.830 178 A HN 0.420 nan 8.150 nan 0.000 0.443 179 L N -0.404 120.618 121.223 -0.335 0.000 2.079 179 L HA -0.193 4.147 4.340 0.000 0.000 0.210 179 L C 2.336 179.016 176.870 -0.316 0.000 1.081 179 L CA 2.709 57.382 54.840 -0.280 0.000 0.752 179 L CB -0.778 41.095 42.059 -0.310 0.000 0.896 179 L HN 0.438 nan 8.230 nan 0.000 0.433 180 Q N -0.211 119.377 119.800 -0.353 0.000 2.049 180 Q HA -0.043 4.298 4.340 0.000 0.000 0.198 180 Q C 2.257 178.134 176.000 -0.205 0.000 0.971 180 Q CA 2.084 57.723 55.803 -0.272 0.000 0.833 180 Q CB -0.620 27.979 28.738 -0.232 0.000 0.896 180 Q HN 0.587 nan 8.270 nan 0.000 0.434 181 A N -0.424 122.224 122.820 -0.287 0.000 1.917 181 A HA -0.201 4.120 4.320 0.000 0.000 0.219 181 A C 2.296 179.784 177.584 -0.161 0.000 1.182 181 A CA 1.953 53.839 52.037 -0.251 0.000 0.633 181 A CB -1.032 17.695 19.000 -0.456 0.000 0.819 181 A HN 0.277 nan 8.150 nan 0.000 0.448 182 V N -0.158 119.651 119.914 -0.176 0.000 2.295 182 V HA -0.226 3.894 4.120 0.000 0.000 0.246 182 V C 2.534 178.619 176.094 -0.014 0.000 1.049 182 V CA 2.360 64.618 62.300 -0.071 0.000 1.024 182 V CB -0.698 31.087 31.823 -0.063 0.000 0.648 182 V HN 0.739 nan 8.190 nan 0.000 0.447 183 E N 0.568 120.760 120.200 -0.014 0.000 2.333 183 E HA -0.169 4.181 4.350 0.000 0.000 0.198 183 E C 1.673 178.315 176.600 0.071 0.000 1.007 183 E CA 1.225 57.668 56.400 0.071 0.000 0.845 183 E CB -0.254 29.505 29.700 0.098 0.000 0.766 183 E HN 0.655 nan 8.360 nan 0.000 0.507 184 N N -0.991 117.718 118.700 0.015 0.000 2.409 184 N HA 0.151 4.891 4.740 0.000 0.000 0.174 184 N C 0.755 176.270 175.510 0.008 0.000 1.037 184 N CA 1.017 54.075 53.050 0.013 0.000 0.898 184 N CB 0.877 39.356 38.487 -0.012 0.000 1.010 184 N HN 0.231 nan 8.380 nan 0.000 0.445 185 G N 0.219 109.023 108.800 0.007 0.000 2.138 185 G HA2 -0.212 3.748 3.960 0.000 0.000 0.193 185 G HA3 -0.212 3.748 3.960 0.000 0.000 0.193 185 G C 0.624 175.532 174.900 0.013 0.000 0.998 185 G CA 0.160 45.266 45.100 0.011 0.000 0.668 185 G HN 0.346 nan 8.290 nan 0.000 0.516 186 E N -0.510 119.694 120.200 0.006 0.000 2.112 186 E HA 0.174 4.524 4.350 0.000 0.000 0.190 186 E C 1.104 177.733 176.600 0.050 0.000 0.979 186 E CA 1.292 57.703 56.400 0.019 0.000 0.814 186 E CB 0.168 29.869 29.700 0.002 0.000 0.762 186 E HN 0.860 nan 8.360 nan 0.000 0.460 187 I N -1.857 118.741 120.570 0.048 0.000 2.656 187 I HA 0.225 4.395 4.170 0.000 0.000 0.292 187 I C -0.221 175.952 176.117 0.093 0.000 1.144 187 I CA -0.845 60.512 61.300 0.095 0.000 1.038 187 I CB 2.224 40.314 38.000 0.149 0.000 1.244 187 I HN -0.327 nan 8.210 nan 0.000 0.420 188 D N 3.631 124.112 120.400 0.135 0.000 2.312 188 D HA 0.195 4.835 4.640 0.000 0.000 0.211 188 D C 0.578 177.005 176.300 0.211 0.000 0.964 188 D CA 0.940 55.039 54.000 0.166 0.000 0.877 188 D CB 0.504 41.413 40.800 0.180 0.000 0.924 188 D HN 0.715 nan 8.370 nan 0.000 0.515 189 A N -0.192 122.741 122.820 0.189 0.000 2.604 189 A HA 0.699 5.019 4.320 0.000 0.000 0.295 189 A C -1.652 175.942 177.584 0.016 0.000 1.067 189 A CA -0.299 51.802 52.037 0.106 0.000 0.683 189 A CB 1.817 20.870 19.000 0.088 0.000 1.281 189 A HN 0.081 nan 8.150 nan 0.000 0.407 190 A N 0.655 123.445 122.820 -0.051 0.000 2.520 190 A HA 0.687 5.007 4.320 0.000 0.000 0.298 190 A C -1.732 175.808 177.584 -0.072 0.000 1.051 190 A CA -0.510 51.509 52.037 -0.030 0.000 0.690 190 A CB 0.970 19.962 19.000 -0.013 0.000 1.281 190 A HN 1.085 nan 8.150 nan 0.000 0.402 191 L N 3.018 124.230 121.223 -0.019 0.000 2.325 191 L HA 0.584 4.924 4.340 0.000 0.000 0.284 191 L C 0.282 177.193 176.870 0.069 0.000 1.089 191 L CA 0.523 55.385 54.840 0.036 0.000 0.836 191 L CB -0.280 41.884 42.059 0.174 0.000 1.184 191 L HN 0.672 nan 8.230 nan 0.000 0.444 192 I N -0.135 120.454 120.570 0.032 0.000 3.524 192 I HA 0.626 4.796 4.170 0.000 0.000 0.312 192 I C -0.861 175.267 176.117 0.018 0.000 1.203 192 I CA -1.148 60.172 61.300 0.034 0.000 0.974 192 I CB 2.123 40.123 38.000 0.000 0.000 1.352 192 I HN 0.220 nan 8.210 nan 0.000 0.475 193 N N 2.808 121.503 118.700 -0.009 0.000 2.362 193 N HA 0.187 4.928 4.740 0.000 0.000 0.298 193 N C 0.504 175.934 175.510 -0.132 0.000 1.048 193 N CA -0.530 52.463 53.050 -0.095 0.000 0.858 193 N CB 1.587 39.916 38.487 -0.263 0.000 1.218 193 N HN 0.800 nan 8.380 nan 0.000 0.488 194 N N 3.269 121.970 118.700 0.002 0.000 2.021 194 N HA -0.307 4.433 4.740 0.000 0.000 0.198 194 N C 1.632 177.244 175.510 0.169 0.000 1.041 194 N CA 2.042 55.180 53.050 0.147 0.000 0.862 194 N CB -0.926 37.716 38.487 0.259 0.000 1.048 194 N HN 0.729 nan 8.380 nan 0.000 0.427 195 Y N -0.263 120.032 120.300 -0.008 0.000 2.172 195 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 195 Y C 2.268 178.166 175.900 -0.003 0.000 1.209 195 Y CA 1.532 59.550 58.100 -0.137 0.000 1.171 195 Y CB -1.512 36.780 38.460 -0.280 0.000 0.965 195 Y HN 0.122 nan 8.280 nan 0.000 0.520 196 Y N -1.664 118.493 120.300 -0.237 0.000 2.352 196 Y HA -0.197 4.353 4.550 0.001 0.000 0.292 196 Y C 2.333 178.297 175.900 0.107 0.000 1.136 196 Y CA 0.770 58.812 58.100 -0.095 0.000 1.227 196 Y CB -0.343 37.938 38.460 -0.298 0.000 0.991 196 Y HN 0.409 nan 8.280 nan 0.000 0.545 197 W N -0.086 121.310 121.300 0.160 0.000 2.560 197 W HA -0.066 4.594 4.660 0.000 0.000 0.303 197 W C 2.168 178.841 176.519 0.256 0.000 1.151 197 W CA 1.460 58.915 57.345 0.183 0.000 1.426 197 W CB -0.668 28.868 29.460 0.127 0.000 1.135 197 W HN 0.007 nan 8.180 nan 0.000 0.522 198 H N 0.274 119.609 119.070 0.442 0.000 2.394 198 H HA -0.184 4.372 4.556 0.000 0.000 0.297 198 H C 2.207 177.605 175.328 0.118 0.000 1.113 198 H CA 2.616 58.816 56.048 0.254 0.000 1.277 198 H CB -0.859 29.026 29.762 0.206 0.000 1.370 198 H HN 0.242 nan 8.280 nan 0.000 0.506 199 A N -0.332 122.625 122.820 0.228 0.000 2.014 199 A HA -0.096 4.224 4.320 0.000 0.000 0.218 199 A C 2.040 179.706 177.584 0.137 0.000 1.163 199 A CA 0.915 53.089 52.037 0.229 0.000 0.652 199 A CB -0.677 18.452 19.000 0.215 0.000 0.808 199 A HN 0.428 nan 8.150 nan 0.000 0.449 200 F N 0.829 120.699 119.950 -0.132 0.000 2.206 200 F HA 0.114 4.641 4.527 0.000 0.000 0.298 200 F C 2.219 177.818 175.800 -0.335 0.000 1.090 200 F CA 0.977 58.844 58.000 -0.222 0.000 1.323 200 F CB -0.195 38.640 39.000 -0.276 0.000 1.028 200 F HN 0.202 nan 8.300 nan 0.000 0.492 201 A N -0.153 122.325 122.820 -0.570 0.000 2.251 201 A HA 0.082 4.403 4.320 0.000 0.000 0.209 201 A C 2.179 179.545 177.584 -0.364 0.000 1.187 201 A CA 0.603 52.251 52.037 -0.649 0.000 0.823 201 A CB -0.651 17.756 19.000 -0.989 0.000 0.846 201 A HN 0.457 nan 8.150 nan 0.000 0.486 202 R N -0.364 120.015 120.500 -0.202 0.000 2.146 202 R HA 0.100 4.440 4.340 0.000 0.000 0.206 202 R C 1.740 177.970 176.300 -0.117 0.000 1.049 202 R CA 1.050 57.084 56.100 -0.111 0.000 1.029 202 R CB -0.166 30.144 30.300 0.016 0.000 0.949 202 R HN 0.483 nan 8.270 nan 0.000 0.471 203 E N 0.457 120.589 120.200 -0.114 0.000 2.274 203 E HA -0.088 4.262 4.350 0.000 0.000 0.194 203 E C 0.497 177.001 176.600 -0.159 0.000 0.996 203 E CA 0.892 57.232 56.400 -0.100 0.000 0.840 203 E CB 0.391 30.057 29.700 -0.056 0.000 0.772 203 E HN 0.222 nan 8.360 nan 0.000 0.491 204 K N -0.743 119.503 120.400 -0.256 0.000 2.533 204 K HA 0.224 4.544 4.320 0.000 0.000 0.202 204 K C -0.407 176.038 176.600 -0.259 0.000 1.096 204 K CA 0.297 56.422 56.287 -0.270 0.000 1.056 204 K CB 1.824 34.097 32.500 -0.379 0.000 0.890 204 K HN 0.140 nan 8.250 nan 0.000 0.552 205 G N 1.362 110.020 108.800 -0.237 0.000 3.445 205 G HA2 -0.223 3.737 3.960 0.000 0.000 0.634 205 G HA3 -0.223 3.737 3.960 0.000 0.000 0.634 205 G C 0.378 175.135 174.900 -0.238 0.000 0.909 205 G CA -0.058 44.923 45.100 -0.199 0.000 0.740 205 G HN 0.070 nan 8.290 nan 0.000 0.441 206 V N 2.441 122.223 119.914 -0.220 0.000 2.794 206 V HA -0.201 3.919 4.120 0.000 0.000 0.260 206 V C 2.635 178.639 176.094 -0.149 0.000 1.103 206 V CA 3.170 65.348 62.300 -0.203 0.000 1.125 206 V CB -0.013 31.754 31.823 -0.094 0.000 0.702 206 V HN 0.890 nan 8.190 nan 0.000 0.494 207 Q N 0.600 120.321 119.800 -0.132 0.000 2.439 207 Q HA -0.119 4.221 4.340 0.000 0.000 0.211 207 Q C 1.555 177.450 176.000 -0.174 0.000 0.978 207 Q CA 2.060 57.795 55.803 -0.113 0.000 0.897 207 Q CB -0.378 28.311 28.738 -0.081 0.000 0.956 207 Q HN 0.894 nan 8.270 nan 0.000 0.483 208 N N -1.769 116.797 118.700 -0.225 0.000 2.205 208 N HA 0.126 4.866 4.740 0.000 0.000 0.201 208 N C -1.043 174.247 175.510 -0.367 0.000 1.128 208 N CA -0.219 52.671 53.050 -0.266 0.000 0.867 208 N CB 1.297 39.659 38.487 -0.208 0.000 0.996 208 N HN -0.089 nan 8.380 nan 0.000 0.503 209 V N 1.814 121.532 119.914 -0.327 0.000 2.407 209 V HA 0.107 4.228 4.120 0.000 0.000 0.278 209 V C 0.324 176.280 176.094 -0.230 0.000 1.037 209 V CA -0.410 61.776 62.300 -0.191 0.000 0.900 209 V CB 1.061 32.846 31.823 -0.064 0.000 0.983 209 V HN 0.351 nan 8.190 nan 0.000 0.459 210 H N 1.796 120.924 119.070 0.097 0.000 2.505 210 H HA 0.238 4.794 4.556 0.000 0.000 0.289 210 H C 0.280 175.625 175.328 0.029 0.000 1.052 210 H CA 0.035 56.115 56.048 0.054 0.000 1.156 210 H CB 0.788 30.573 29.762 0.038 0.000 1.507 210 H HN 0.513 nan 8.280 nan 0.000 0.548 211 T N 2.056 116.716 114.554 0.176 0.000 2.807 211 T HA 0.452 4.802 4.350 0.000 0.000 0.279 211 T C 0.452 175.224 174.700 0.121 0.000 0.993 211 T CA -0.690 61.483 62.100 0.122 0.000 0.970 211 T CB 2.039 71.078 68.868 0.284 0.000 0.950 211 T HN 0.119 nan 8.240 nan 0.000 0.441 212 R N 1.789 122.010 120.500 -0.465 0.000 3.018 212 R HA 0.661 5.001 4.340 0.000 0.000 0.243 212 R C -0.932 174.897 176.300 -0.784 0.000 1.315 212 R CA -0.908 54.771 56.100 -0.702 0.000 1.039 212 R CB 1.007 30.960 30.300 -0.577 0.000 1.315 212 R HN 0.485 nan 8.270 nan 0.000 0.492 213 L N 1.184 122.056 121.223 -0.585 0.000 2.342 213 L HA 0.498 4.838 4.340 0.000 0.000 0.271 213 L C 0.051 176.908 176.870 -0.022 0.000 1.008 213 L CA -0.820 53.794 54.840 -0.377 0.000 0.818 213 L CB 1.772 43.500 42.059 -0.552 0.000 1.296 213 L HN 0.517 nan 8.230 nan 0.000 0.427 214 N N 1.743 120.310 118.700 -0.221 0.000 2.258 214 N HA 0.467 5.207 4.740 0.000 0.000 0.299 214 N C -1.931 173.361 175.510 -0.362 0.000 1.047 214 N CA -0.359 52.600 53.050 -0.151 0.000 0.814 214 N CB 1.972 40.351 38.487 -0.180 0.000 1.413 214 N HN 0.268 nan 8.380 nan 0.000 0.478 215 F N 2.332 122.297 119.950 0.026 0.000 2.477 215 F HA 0.367 4.895 4.527 0.001 0.000 0.335 215 F C 1.342 177.153 175.800 0.019 0.000 1.130 215 F CA -0.858 57.154 58.000 0.020 0.000 0.948 215 F CB 1.740 40.754 39.000 0.024 0.000 1.154 215 F HN 0.185 nan 8.300 nan 0.000 0.439 216 V N 2.394 122.392 119.914 0.139 0.000 2.358 216 V HA -0.130 3.991 4.120 0.000 0.000 0.246 216 V C 1.549 177.712 176.094 0.115 0.000 1.047 216 V CA 1.347 63.708 62.300 0.101 0.000 1.035 216 V CB -0.754 31.061 31.823 -0.013 0.000 0.658 216 V HN 0.888 nan 8.190 nan 0.000 0.452 217 R N -1.073 119.441 120.500 0.024 0.000 3.906 217 R HA -0.256 4.084 4.340 0.000 0.000 0.449 217 R C 0.630 176.795 176.300 -0.225 0.000 0.241 217 R CA 0.824 56.927 56.100 0.005 0.000 1.420 217 R CB -1.351 29.027 30.300 0.130 0.000 1.053 217 R HN 0.922 nan 8.270 nan 0.000 0.539 218 H N 1.874 120.939 119.070 -0.008 0.000 2.527 218 H HA -0.199 4.357 4.556 0.000 0.000 0.321 218 H C -0.027 175.288 175.328 -0.023 0.000 1.092 218 H CA 1.344 57.383 56.048 -0.016 0.000 1.118 218 H CB -1.082 28.671 29.762 -0.015 0.000 1.536 218 H HN 0.675 nan 8.280 nan 0.000 0.407 219 R N -2.061 118.365 120.500 -0.123 0.000 4.018 219 R HA -0.225 4.115 4.340 0.000 0.000 0.353 219 R C 0.253 176.432 176.300 -0.201 0.000 1.214 219 R CA 1.546 57.572 56.100 -0.123 0.000 1.059 219 R CB -2.236 28.033 30.300 -0.052 0.000 1.512 219 R HN 0.776 nan 8.270 nan 0.000 0.566 220 D N 0.577 120.739 120.400 -0.396 0.000 2.419 220 D HA 0.039 4.679 4.640 0.000 0.000 0.236 220 D C -1.107 175.051 176.300 -0.238 0.000 1.165 220 D CA -1.005 52.774 54.000 -0.368 0.000 0.882 220 D CB 0.756 41.227 40.800 -0.549 0.000 1.201 220 D HN -0.097 nan 8.370 nan 0.000 0.443 221 P HA -0.020 nan 4.420 nan 0.000 0.218 221 P C 1.117 178.297 177.300 -0.201 0.000 1.148 221 P CA 1.363 64.335 63.100 -0.215 0.000 0.822 221 P CB 0.068 31.598 31.700 -0.282 0.000 0.784 222 G N -0.342 108.344 108.800 -0.189 0.000 2.625 222 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 222 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 222 G C 1.359 176.209 174.900 -0.083 0.000 1.132 222 G CA 0.615 45.644 45.100 -0.119 0.000 0.782 222 G HN 0.324 nan 8.290 nan 0.000 0.538 223 A N -0.073 122.682 122.820 -0.108 0.000 2.251 223 A HA 0.407 4.727 4.320 0.000 0.000 0.209 223 A C 1.102 178.639 177.584 -0.079 0.000 1.187 223 A CA -0.395 51.597 52.037 -0.074 0.000 0.823 223 A CB -0.147 18.789 19.000 -0.107 0.000 0.846 223 A HN 0.434 nan 8.150 nan 0.000 0.486 224 L N 0.952 122.123 121.223 -0.087 0.000 2.720 224 L HA 0.038 4.378 4.340 0.000 0.000 0.289 224 L C -0.465 176.346 176.870 -0.099 0.000 1.232 224 L CA 0.910 55.702 54.840 -0.080 0.000 0.915 224 L CB 0.075 42.088 42.059 -0.078 0.000 1.184 224 L HN 0.044 nan 8.230 nan 0.000 0.491 225 V N 5.096 124.930 119.914 -0.132 0.000 2.487 225 V HA 0.413 4.533 4.120 0.000 0.000 0.298 225 V C 0.205 176.099 176.094 -0.334 0.000 1.028 225 V CA -0.570 61.550 62.300 -0.300 0.000 0.860 225 V CB 1.816 33.340 31.823 -0.500 0.000 0.991 225 V HN 0.886 nan 8.190 nan 0.000 0.427 226 T N 5.165 119.545 114.554 -0.289 0.000 2.767 226 T HA 0.590 4.940 4.350 0.000 0.000 0.288 226 T C -0.736 173.803 174.700 -0.268 0.000 0.963 226 T CA -0.031 61.975 62.100 -0.158 0.000 1.019 226 T CB 0.316 69.147 68.868 -0.062 0.000 0.923 226 T HN 0.404 nan 8.240 nan 0.000 0.468 227 Y N 1.411 121.686 120.300 -0.043 0.000 2.419 227 Y HA 0.555 5.105 4.550 0.000 0.000 0.328 227 Y C 1.048 176.889 175.900 -0.098 0.000 1.162 227 Y CA -0.898 57.173 58.100 -0.048 0.000 1.174 227 Y CB 1.275 39.730 38.460 -0.008 0.000 1.228 227 Y HN 0.666 nan 8.280 nan 0.000 0.473 228 S N 0.177 115.902 115.700 0.042 0.000 2.689 228 S HA 0.989 5.459 4.470 0.000 0.000 0.306 228 S C -0.305 174.256 174.600 -0.065 0.000 1.104 228 S CA -0.246 57.889 58.200 -0.108 0.000 0.973 228 S CB 2.045 65.112 63.200 -0.221 0.000 1.121 228 S HN 1.105 nan 8.310 nan 0.000 0.523 229 G N -0.663 108.044 108.800 -0.155 0.000 2.600 229 G HA2 0.789 4.749 3.960 0.000 0.000 0.293 229 G HA3 0.789 4.749 3.960 0.000 0.000 0.293 229 G C -1.467 173.400 174.900 -0.056 0.000 1.408 229 G CA -0.376 44.703 45.100 -0.035 0.000 0.782 229 G HN 1.381 nan 8.290 nan 0.000 0.482 230 A N -1.382 121.485 122.820 0.078 0.000 2.515 230 A HA 1.100 5.421 4.320 0.000 0.000 0.296 230 A C -0.338 177.340 177.584 0.157 0.000 1.094 230 A CA 0.077 52.170 52.037 0.093 0.000 0.718 230 A CB 1.681 20.739 19.000 0.097 0.000 1.307 230 A HN 2.515 nan 8.150 nan 0.000 0.408 231 A N -0.076 122.854 122.820 0.183 0.000 2.612 231 A HA 0.707 5.027 4.320 0.000 0.000 0.293 231 A C -1.452 176.247 177.584 0.192 0.000 1.075 231 A CA -0.405 51.763 52.037 0.218 0.000 0.680 231 A CB 0.949 20.127 19.000 0.297 0.000 1.279 231 A HN 1.486 nan 8.150 nan 0.000 0.411 232 V N 2.117 122.119 119.914 0.146 0.000 2.547 232 V HA 0.415 4.535 4.120 0.000 0.000 0.299 232 V C -0.309 175.836 176.094 0.085 0.000 1.040 232 V CA -0.783 61.584 62.300 0.111 0.000 0.913 232 V CB 1.517 33.391 31.823 0.086 0.000 0.992 232 V HN 0.724 nan 8.190 nan 0.000 0.449 233 L N 4.126 125.378 121.223 0.048 0.000 2.371 233 L HA 0.368 4.708 4.340 0.000 0.000 0.272 233 L C 1.389 178.267 176.870 0.013 0.000 1.124 233 L CA 0.249 55.096 54.840 0.012 0.000 0.816 233 L CB 0.830 42.862 42.059 -0.045 0.000 1.129 233 L HN 0.713 nan 8.230 nan 0.000 0.448 234 K N 0.728 121.134 120.400 0.010 0.000 2.365 234 K HA -0.063 4.257 4.320 0.000 0.000 0.199 234 K C 1.405 178.006 176.600 0.001 0.000 1.045 234 K CA 1.056 57.349 56.287 0.011 0.000 0.962 234 K CB 0.159 32.666 32.500 0.012 0.000 0.759 234 K HN 0.673 nan 8.250 nan 0.000 0.469 235 S N -0.144 115.549 115.700 -0.011 0.000 2.556 235 S HA 0.039 4.510 4.470 0.000 0.000 0.216 235 S C 0.711 175.300 174.600 -0.019 0.000 0.970 235 S CA -0.594 57.595 58.200 -0.017 0.000 0.912 235 S CB 0.342 63.524 63.200 -0.030 0.000 0.790 235 S HN 0.040 nan 8.310 nan 0.000 0.504 236 S N 1.892 117.584 115.700 -0.013 0.000 2.525 236 S HA 0.097 4.567 4.470 0.000 0.000 0.285 236 S C 1.131 175.732 174.600 0.002 0.000 1.283 236 S CA -0.415 57.780 58.200 -0.008 0.000 1.072 236 S CB 0.415 63.620 63.200 0.008 0.000 0.867 236 S HN 0.366 nan 8.310 nan 0.000 0.492 237 Q N 3.590 123.390 119.800 0.000 0.000 2.389 237 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 237 Q C 0.064 176.072 176.000 0.012 0.000 0.944 237 Q CA 0.845 56.651 55.803 0.006 0.000 0.908 237 Q CB -0.248 28.492 28.738 0.004 0.000 1.002 237 Q HN 0.742 nan 8.270 nan 0.000 0.493 238 N N 0.176 118.886 118.700 0.016 0.000 2.538 238 N HA 0.118 4.858 4.740 0.000 0.000 0.291 238 N C 0.362 175.895 175.510 0.038 0.000 1.323 238 N CA -0.104 52.961 53.050 0.026 0.000 0.934 238 N CB 0.584 39.087 38.487 0.026 0.000 1.255 238 N HN -0.000 nan 8.380 nan 0.000 0.509 239 K N -0.037 120.383 120.400 0.034 0.000 2.362 239 K HA -0.209 4.111 4.320 0.000 0.000 0.202 239 K C 0.996 177.628 176.600 0.052 0.000 1.045 239 K CA 1.101 57.412 56.287 0.041 0.000 0.936 239 K CB 0.132 32.651 32.500 0.032 0.000 0.747 239 K HN 0.319 nan 8.250 nan 0.000 0.467 240 D N 1.372 121.802 120.400 0.051 0.000 2.107 240 D HA -0.135 4.506 4.640 0.000 0.000 0.204 240 D C 1.478 177.830 176.300 0.086 0.000 0.978 240 D CA 1.263 55.298 54.000 0.059 0.000 0.852 240 D CB 0.079 40.907 40.800 0.046 0.000 1.008 240 D HN 0.327 nan 8.370 nan 0.000 0.458 241 E N -0.149 120.105 120.200 0.090 0.000 2.516 241 E HA 0.054 4.404 4.350 0.000 0.000 0.199 241 E C 1.496 178.193 176.600 0.162 0.000 1.069 241 E CA 0.649 57.129 56.400 0.134 0.000 0.876 241 E CB 0.045 29.807 29.700 0.103 0.000 0.843 241 E HN 0.232 nan 8.360 nan 0.000 0.530 242 A N 1.546 124.440 122.820 0.124 0.000 2.095 242 A HA 0.049 4.369 4.320 0.000 0.000 0.212 242 A C 1.868 179.539 177.584 0.145 0.000 1.162 242 A CA 0.276 52.393 52.037 0.135 0.000 0.753 242 A CB 0.124 19.178 19.000 0.092 0.000 0.840 242 A HN 0.054 nan 8.150 nan 0.000 0.468 243 K N -0.426 120.046 120.400 0.120 0.000 2.334 243 K HA 0.113 4.433 4.320 0.000 0.000 0.195 243 K C 1.351 178.017 176.600 0.110 0.000 1.045 243 K CA 0.230 56.574 56.287 0.096 0.000 1.004 243 K CB 0.157 32.701 32.500 0.074 0.000 0.837 243 K HN 0.067 nan 8.250 nan 0.000 0.510 244 K N 0.533 121.033 120.400 0.165 0.000 2.217 244 K HA -0.043 4.277 4.320 0.000 0.000 0.202 244 K C 1.782 178.541 176.600 0.265 0.000 1.051 244 K CA 0.804 57.227 56.287 0.226 0.000 0.952 244 K CB -0.124 32.540 32.500 0.274 0.000 0.736 244 K HN 0.099 nan 8.250 nan 0.000 0.453 245 F N 1.504 121.432 119.950 -0.037 0.000 2.206 245 F HA -0.117 4.411 4.527 0.000 0.000 0.298 245 F C 1.770 177.459 175.800 -0.185 0.000 1.090 245 F CA 0.772 58.504 58.000 -0.448 0.000 1.323 245 F CB -0.224 38.408 39.000 -0.613 0.000 1.028 245 F HN -0.303 nan 8.300 nan 0.000 0.492 246 V N 0.420 120.166 119.914 -0.280 0.000 2.719 246 V HA -0.106 4.014 4.120 0.000 0.000 0.252 246 V C 2.642 178.648 176.094 -0.147 0.000 1.065 246 V CA 1.343 63.456 62.300 -0.310 0.000 1.086 246 V CB -1.444 30.313 31.823 -0.109 0.000 0.700 246 V HN 0.426 nan 8.190 nan 0.000 0.467 247 A N -0.963 121.844 122.820 -0.021 0.000 2.119 247 A HA -0.068 4.253 4.320 0.000 0.000 0.217 247 A C 1.959 179.597 177.584 0.089 0.000 1.153 247 A CA 1.089 53.152 52.037 0.044 0.000 0.692 247 A CB -0.458 18.600 19.000 0.097 0.000 0.799 247 A HN 0.526 nan 8.150 nan 0.000 0.458 248 F N -0.137 119.760 119.950 -0.088 0.000 2.262 248 F HA 0.155 4.682 4.527 0.000 0.000 0.292 248 F C 1.732 177.458 175.800 -0.123 0.000 1.081 248 F CA 0.809 58.793 58.000 -0.027 0.000 1.355 248 F CB -0.132 38.902 39.000 0.057 0.000 1.069 248 F HN 0.098 nan 8.300 nan 0.000 0.506 249 L N 0.123 121.190 121.223 -0.261 0.000 2.046 249 L HA -0.186 4.154 4.340 0.000 0.000 0.208 249 L C 2.542 179.297 176.870 -0.193 0.000 1.077 249 L CA 1.383 56.037 54.840 -0.311 0.000 0.747 249 L CB -0.924 40.882 42.059 -0.420 0.000 0.896 249 L HN 0.248 nan 8.230 nan 0.000 0.432 250 A N -0.473 122.263 122.820 -0.140 0.000 2.169 250 A HA 0.222 4.542 4.320 0.000 0.000 0.212 250 A C 1.265 178.804 177.584 -0.075 0.000 1.153 250 A CA 0.652 52.643 52.037 -0.077 0.000 0.756 250 A CB -0.601 18.372 19.000 -0.044 0.000 0.813 250 A HN 0.352 nan 8.150 nan 0.000 0.471 251 G N -1.347 107.383 108.800 -0.117 0.000 2.522 251 G HA2 0.357 4.318 3.960 0.000 0.000 0.304 251 G HA3 0.357 4.318 3.960 0.000 0.000 0.304 251 G C 0.592 175.416 174.900 -0.126 0.000 1.210 251 G CA -0.119 44.929 45.100 -0.086 0.000 0.960 251 G HN 0.235 nan 8.290 nan 0.000 0.497 252 K N -0.660 119.710 120.400 -0.051 0.000 2.360 252 K HA -0.070 4.250 4.320 0.000 0.000 0.201 252 K C 1.956 178.482 176.600 -0.124 0.000 1.046 252 K CA 1.171 57.434 56.287 -0.040 0.000 0.945 252 K CB 0.090 32.606 32.500 0.028 0.000 0.750 252 K HN 0.463 nan 8.250 nan 0.000 0.464 253 E N -0.512 119.547 120.200 -0.235 0.000 2.046 253 E HA -0.089 4.261 4.350 0.000 0.000 0.190 253 E C 1.962 178.095 176.600 -0.778 0.000 0.982 253 E CA 1.412 57.584 56.400 -0.381 0.000 0.800 253 E CB -0.160 29.354 29.700 -0.311 0.000 0.756 253 E HN 0.499 nan 8.360 nan 0.000 0.449 254 G N 0.676 108.790 108.800 -1.145 0.000 2.494 254 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 254 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 254 G C 1.481 176.208 174.900 -0.288 0.000 1.140 254 G CA 0.017 44.600 45.100 -0.863 0.000 0.801 254 G HN 0.094 nan 8.290 nan 0.000 0.536 255 Q N 0.176 119.842 119.800 -0.224 0.000 2.245 255 Q HA 0.077 4.417 4.340 0.000 0.000 0.201 255 Q C 2.605 178.583 176.000 -0.037 0.000 0.955 255 Q CA 0.519 56.270 55.803 -0.086 0.000 0.870 255 Q CB -0.019 28.682 28.738 -0.063 0.000 0.945 255 Q HN 0.453 nan 8.270 nan 0.000 0.461 256 R N 0.217 120.687 120.500 -0.050 0.000 2.075 256 R HA 0.059 4.399 4.340 0.000 0.000 0.226 256 R C 2.267 178.585 176.300 0.030 0.000 1.114 256 R CA 0.939 57.039 56.100 0.000 0.000 0.972 256 R CB -0.249 30.052 30.300 0.001 0.000 0.869 256 R HN 0.143 nan 8.270 nan 0.000 0.437 257 A N 1.431 124.269 122.820 0.030 0.000 1.972 257 A HA -0.131 4.189 4.320 0.000 0.000 0.219 257 A C 2.017 179.659 177.584 0.097 0.000 1.169 257 A CA 0.996 53.087 52.037 0.091 0.000 0.635 257 A CB -0.370 18.726 19.000 0.161 0.000 0.810 257 A HN 0.208 nan 8.150 nan 0.000 0.446 258 L N -1.000 120.268 121.223 0.075 0.000 2.102 258 L HA -0.021 4.319 4.340 0.000 0.000 0.202 258 L C 2.283 179.212 176.870 0.098 0.000 1.076 258 L CA 2.401 57.297 54.840 0.093 0.000 0.761 258 L CB -1.153 40.957 42.059 0.085 0.000 0.921 258 L HN 0.384 nan 8.230 nan 0.000 0.444 259 T N -0.181 114.423 114.554 0.083 0.000 3.155 259 T HA 0.028 4.378 4.350 0.000 0.000 0.264 259 T C 1.539 176.340 174.700 0.168 0.000 1.160 259 T CA 0.885 63.055 62.100 0.117 0.000 1.075 259 T CB -0.095 68.820 68.868 0.078 0.000 0.921 259 T HN 0.484 nan 8.240 nan 0.000 0.533 260 A N 0.102 123.002 122.820 0.133 0.000 2.044 260 A HA 0.266 4.586 4.320 0.000 0.000 0.213 260 A C 2.081 179.755 177.584 0.150 0.000 1.169 260 A CA 1.022 53.119 52.037 0.101 0.000 0.724 260 A CB 0.097 19.138 19.000 0.069 0.000 0.840 260 A HN 0.654 nan 8.150 nan 0.000 0.463 261 V N -4.493 115.548 119.914 0.212 0.000 3.485 261 V HA 0.493 4.614 4.120 0.000 0.000 0.280 261 V C 0.233 176.495 176.094 0.280 0.000 1.495 261 V CA -0.016 62.428 62.300 0.241 0.000 1.018 261 V CB -0.162 31.748 31.823 0.145 0.000 0.818 261 V HN 0.214 nan 8.190 nan 0.000 0.436 262 R N 1.862 122.491 120.500 0.215 0.000 2.437 262 R HA 0.783 5.123 4.340 0.000 0.000 0.310 262 R C 0.214 176.394 176.300 -0.200 0.000 0.955 262 R CA 0.104 56.208 56.100 0.007 0.000 0.851 262 R CB 1.516 31.808 30.300 -0.013 0.000 1.161 262 R HN 0.290 nan 8.270 nan 0.000 0.446 263 A N 4.618 127.061 122.820 -0.629 0.000 2.810 263 A HA 0.156 4.476 4.320 0.000 0.000 0.247 263 A C -0.462 176.835 177.584 -0.478 0.000 1.576 263 A CA -0.064 51.407 52.037 -0.944 0.000 1.294 263 A CB -0.609 17.662 19.000 -1.214 0.000 0.976 263 A HN 0.733 nan 8.150 nan 0.000 0.631 264 E N -0.096 119.933 120.200 -0.285 0.000 2.191 264 E HA 0.312 4.662 4.350 0.000 0.000 0.278 264 E C -1.340 175.191 176.600 -0.115 0.000 0.972 264 E CA -0.787 55.517 56.400 -0.159 0.000 0.804 264 E CB 0.911 30.539 29.700 -0.120 0.000 1.110 264 E HN 0.503 nan 8.360 nan 0.000 0.394 265 Y N 2.916 123.159 120.300 -0.095 0.000 2.754 265 Y HA 0.049 4.599 4.550 -0.000 0.000 0.349 265 Y C -1.961 173.918 175.900 -0.035 0.000 1.179 265 Y CA -1.724 56.340 58.100 -0.059 0.000 1.538 265 Y CB -0.511 37.907 38.460 -0.069 0.000 1.200 265 Y HN 0.317 nan 8.280 nan 0.000 0.522 266 P HA -0.001 nan 4.420 nan 0.000 0.267 266 P C 0.460 177.803 177.300 0.071 0.000 1.200 266 P CA 0.113 63.247 63.100 0.057 0.000 0.772 266 P CB 0.865 32.583 31.700 0.030 0.000 0.855 267 L N 0.449 121.704 121.223 0.054 0.000 2.416 267 L HA 0.093 4.433 4.340 0.000 0.000 0.216 267 L C 1.206 178.067 176.870 -0.014 0.000 1.098 267 L CA 0.284 55.154 54.840 0.049 0.000 0.840 267 L CB -0.257 41.845 42.059 0.072 0.000 0.981 267 L HN 0.459 nan 8.230 nan 0.000 0.462 268 N N 1.436 120.113 118.700 -0.037 0.000 2.468 268 N HA 0.006 4.746 4.740 0.000 0.000 0.265 268 N C -1.625 173.787 175.510 -0.164 0.000 1.199 268 N CA -1.028 51.957 53.050 -0.109 0.000 0.928 268 N CB 1.538 39.984 38.487 -0.068 0.000 1.059 268 N HN -0.033 nan 8.380 nan 0.000 0.467 269 P HA -0.109 nan 4.420 nan 0.000 0.219 269 P C 0.684 177.855 177.300 -0.215 0.000 1.150 269 P CA 1.319 64.252 63.100 -0.279 0.000 0.814 269 P CB 0.126 31.632 31.700 -0.323 0.000 0.787 270 H N -0.063 119.012 119.070 0.008 0.000 2.423 270 H HA 0.027 4.583 4.556 0.000 0.000 0.297 270 H C 0.910 176.242 175.328 0.007 0.000 1.075 270 H CA 0.246 56.298 56.048 0.005 0.000 1.342 270 H CB -1.223 28.539 29.762 -0.000 0.000 1.395 270 H HN 0.012 nan 8.280 nan 0.000 0.530 271 V N 2.491 122.449 119.914 0.073 0.000 2.655 271 V HA 0.038 4.158 4.120 0.000 0.000 0.300 271 V C 0.585 176.704 176.094 0.041 0.000 1.044 271 V CA -0.153 62.177 62.300 0.049 0.000 1.095 271 V CB 1.601 33.438 31.823 0.023 0.000 0.952 271 V HN -0.062 nan 8.190 nan 0.000 0.485 272 V N 4.046 123.985 119.914 0.042 0.000 2.384 272 V HA 0.322 4.442 4.120 0.000 0.000 0.287 272 V C 0.375 176.493 176.094 0.041 0.000 1.020 272 V CA -0.264 62.059 62.300 0.040 0.000 0.850 272 V CB 1.702 33.547 31.823 0.037 0.000 0.987 272 V HN 0.949 nan 8.190 nan 0.000 0.436 273 S N 2.946 118.675 115.700 0.048 0.000 2.579 273 S HA 0.098 4.568 4.470 0.000 0.000 0.275 273 S C 1.542 176.183 174.600 0.068 0.000 1.345 273 S CA 0.302 58.547 58.200 0.076 0.000 1.031 273 S CB 1.097 64.341 63.200 0.074 0.000 0.892 273 S HN 1.036 nan 8.310 nan 0.000 0.529 274 T N 1.974 116.565 114.554 0.062 0.000 3.014 274 T HA 0.192 4.542 4.350 0.000 0.000 0.263 274 T C 0.436 175.030 174.700 -0.177 0.000 1.078 274 T CA 0.352 62.390 62.100 -0.102 0.000 1.135 274 T CB -0.347 68.377 68.868 -0.238 0.000 0.895 274 T HN 0.405 nan 8.240 nan 0.000 0.480 275 F N 2.111 122.095 119.950 0.057 0.000 2.378 275 F HA 0.431 4.958 4.527 0.000 0.000 0.325 275 F C 0.891 176.777 175.800 0.143 0.000 1.097 275 F CA -1.633 56.456 58.000 0.148 0.000 1.079 275 F CB 0.419 39.545 39.000 0.211 0.000 1.240 275 F HN -0.121 nan 8.300 nan 0.000 0.519 276 N N 3.080 122.033 118.700 0.421 0.000 3.059 276 N HA 0.068 4.808 4.740 0.000 0.000 0.321 276 N C -0.890 174.795 175.510 0.292 0.000 1.224 276 N CA 0.308 53.536 53.050 0.297 0.000 1.197 276 N CB -0.405 38.247 38.487 0.276 0.000 1.453 276 N HN 0.358 nan 8.380 nan 0.000 0.544 277 L N 1.374 122.677 121.223 0.133 0.000 2.272 277 L HA 0.236 4.576 4.340 0.000 0.000 0.289 277 L C 1.112 177.990 176.870 0.013 0.000 1.032 277 L CA -0.778 54.011 54.840 -0.085 0.000 0.810 277 L CB 0.975 42.801 42.059 -0.388 0.000 1.205 277 L HN 0.307 nan 8.230 nan 0.000 0.422 278 E N 4.046 124.293 120.200 0.078 0.000 2.371 278 E HA 0.352 4.702 4.350 0.000 0.000 0.257 278 E C -2.495 174.189 176.600 0.140 0.000 1.134 278 E CA -2.085 54.361 56.400 0.075 0.000 0.919 278 E CB 0.027 29.728 29.700 0.003 0.000 1.025 278 E HN 0.254 nan 8.360 nan 0.000 0.438 279 P HA -0.055 nan 4.420 nan 0.000 0.265 279 P C 0.441 177.796 177.300 0.091 0.000 1.193 279 P CA -0.046 63.105 63.100 0.086 0.000 0.765 279 P CB 0.352 32.075 31.700 0.037 0.000 0.823 280 I N 4.005 124.645 120.570 0.117 0.000 2.300 280 I HA -0.315 3.855 4.170 0.000 0.000 0.252 280 I C 1.796 177.872 176.117 -0.069 0.000 1.119 280 I CA 1.917 63.215 61.300 -0.005 0.000 1.384 280 I CB -0.578 37.448 38.000 0.044 0.000 1.062 280 I HN 0.409 nan 8.210 nan 0.000 0.426 281 A N -0.361 122.447 122.820 -0.020 0.000 2.121 281 A HA -0.117 4.203 4.320 0.000 0.000 0.218 281 A C 2.137 179.697 177.584 -0.039 0.000 1.154 281 A CA 1.074 53.097 52.037 -0.023 0.000 0.679 281 A CB -0.457 18.538 19.000 -0.008 0.000 0.795 281 A HN 0.363 nan 8.150 nan 0.000 0.458 282 K N -0.222 120.145 120.400 -0.054 0.000 2.365 282 K HA 0.167 4.487 4.320 0.000 0.000 0.197 282 K C 1.479 178.022 176.600 -0.095 0.000 1.042 282 K CA 0.317 56.567 56.287 -0.060 0.000 0.987 282 K CB -0.240 32.226 32.500 -0.056 0.000 0.779 282 K HN 0.520 nan 8.250 nan 0.000 0.484 283 L N 0.989 122.122 121.223 -0.151 0.000 2.265 283 L HA -0.097 4.243 4.340 0.000 0.000 0.215 283 L C 0.219 177.039 176.870 -0.084 0.000 1.117 283 L CA 0.733 55.473 54.840 -0.166 0.000 0.782 283 L CB -0.568 41.325 42.059 -0.278 0.000 0.914 283 L HN 0.278 nan 8.230 nan 0.000 0.441 284 E N -0.631 119.530 120.200 -0.066 0.000 2.320 284 E HA -0.209 4.141 4.350 0.000 0.000 0.234 284 E C 0.230 176.796 176.600 -0.056 0.000 1.183 284 E CA 0.084 56.460 56.400 -0.040 0.000 0.713 284 E CB -1.097 28.596 29.700 -0.011 0.000 1.226 284 E HN 0.506 nan 8.360 nan 0.000 0.382 285 A N 1.894 124.679 122.820 -0.058 0.000 2.488 285 A HA 0.319 4.639 4.320 0.000 0.000 0.249 285 A C -1.620 175.945 177.584 -0.031 0.000 1.083 285 A CA -0.926 51.078 52.037 -0.055 0.000 0.768 285 A CB 0.138 19.108 19.000 -0.049 0.000 1.017 285 A HN 0.065 nan 8.150 nan 0.000 0.496 286 P HA 0.022 nan 4.420 nan 0.000 0.271 286 P C -0.634 176.660 177.300 -0.010 0.000 1.220 286 P CA -0.031 63.044 63.100 -0.042 0.000 0.768 286 P CB 0.528 32.185 31.700 -0.072 0.000 0.848 287 Q N 2.516 122.313 119.800 -0.005 0.000 2.300 287 Q HA 0.276 4.616 4.340 0.000 0.000 0.262 287 Q C -0.927 175.074 176.000 0.002 0.000 1.109 287 Q CA -0.187 55.622 55.803 0.009 0.000 0.905 287 Q CB 0.079 28.815 28.738 -0.004 0.000 1.280 287 Q HN 0.245 nan 8.270 nan 0.000 0.426 288 V N 3.676 123.601 119.914 0.018 0.000 2.555 288 V HA 0.355 4.475 4.120 0.000 0.000 0.302 288 V C 0.099 176.206 176.094 0.021 0.000 1.038 288 V CA -0.819 61.486 62.300 0.009 0.000 0.887 288 V CB 1.691 33.516 31.823 0.002 0.000 0.991 288 V HN 0.948 nan 8.190 nan 0.000 0.434 289 S N 3.365 119.072 115.700 0.011 0.000 2.606 289 S HA 0.624 5.094 4.470 0.000 0.000 0.257 289 S C 0.500 175.113 174.600 0.021 0.000 1.327 289 S CA -0.045 58.165 58.200 0.017 0.000 0.984 289 S CB 0.682 63.889 63.200 0.011 0.000 0.941 289 S HN 1.447 nan 8.310 nan 0.000 0.576 290 A N 0.902 123.736 122.820 0.023 0.000 2.483 290 A HA 0.440 4.760 4.320 0.000 0.000 0.238 290 A C 0.619 178.207 177.584 0.007 0.000 1.070 290 A CA -0.262 51.782 52.037 0.011 0.000 0.770 290 A CB -0.606 18.393 19.000 -0.001 0.000 1.008 290 A HN 0.784 nan 8.150 nan 0.000 0.497 291 T N 2.249 116.805 114.554 0.003 0.000 2.794 291 T HA 0.468 4.819 4.350 0.000 0.000 0.296 291 T C 0.845 175.547 174.700 0.004 0.000 0.949 291 T CA 0.397 62.501 62.100 0.006 0.000 1.101 291 T CB 0.455 69.327 68.868 0.008 0.000 0.905 291 T HN 0.934 nan 8.240 nan 0.000 0.516 292 T N -0.866 113.693 114.554 0.009 0.000 2.897 292 T HA 0.391 4.741 4.350 0.000 0.000 0.278 292 T C 1.852 176.561 174.700 0.015 0.000 0.981 292 T CA -0.451 61.654 62.100 0.009 0.000 0.973 292 T CB 0.786 69.659 68.868 0.007 0.000 1.092 292 T HN 0.310 nan 8.240 nan 0.000 0.543 293 V N -1.167 118.756 119.914 0.015 0.000 2.427 293 V HA -0.045 4.075 4.120 0.000 0.000 0.248 293 V C 2.432 178.542 176.094 0.027 0.000 1.051 293 V CA 1.724 64.036 62.300 0.020 0.000 1.048 293 V CB -1.568 30.264 31.823 0.016 0.000 0.666 293 V HN 0.834 nan 8.190 nan 0.000 0.456 294 S N 0.071 115.785 115.700 0.024 0.000 2.406 294 S HA -0.080 4.390 4.470 0.000 0.000 0.228 294 S C 1.882 176.513 174.600 0.053 0.000 1.020 294 S CA 1.447 59.665 58.200 0.030 0.000 0.965 294 S CB -0.294 62.913 63.200 0.011 0.000 0.798 294 S HN 0.747 nan 8.310 nan 0.000 0.488 295 E N 0.795 121.022 120.200 0.044 0.000 2.268 295 E HA -0.079 4.271 4.350 0.000 0.000 0.195 295 E C 1.735 178.387 176.600 0.086 0.000 0.995 295 E CA 0.765 57.205 56.400 0.068 0.000 0.836 295 E CB 0.082 29.804 29.700 0.037 0.000 0.763 295 E HN 0.411 nan 8.360 nan 0.000 0.491 296 K N 0.008 120.445 120.400 0.061 0.000 2.284 296 K HA -0.046 4.275 4.320 0.000 0.000 0.198 296 K C 1.866 178.500 176.600 0.056 0.000 1.048 296 K CA 0.537 56.854 56.287 0.051 0.000 0.987 296 K CB 0.251 32.774 32.500 0.039 0.000 0.800 296 K HN -0.082 nan 8.250 nan 0.000 0.486 297 E N 0.627 120.868 120.200 0.068 0.000 2.107 297 E HA -0.191 4.159 4.350 0.000 0.000 0.191 297 E C 1.859 178.516 176.600 0.094 0.000 0.982 297 E CA 1.197 57.637 56.400 0.067 0.000 0.809 297 E CB 0.009 29.745 29.700 0.060 0.000 0.756 297 E HN 0.308 nan 8.360 nan 0.000 0.459 298 H N -0.304 118.772 119.070 0.009 0.000 2.357 298 H HA 0.109 4.666 4.556 0.000 0.000 0.301 298 H C 1.709 177.044 175.328 0.011 0.000 1.082 298 H CA 1.979 58.032 56.048 0.008 0.000 1.342 298 H CB -0.365 29.398 29.762 0.001 0.000 1.389 298 H HN 0.211 nan 8.280 nan 0.000 0.511 299 A N -0.652 122.134 122.820 -0.056 0.000 1.933 299 A HA -0.153 4.167 4.320 0.000 0.000 0.218 299 A C 2.452 179.994 177.584 -0.071 0.000 1.175 299 A CA 1.997 53.967 52.037 -0.112 0.000 0.628 299 A CB -0.936 18.047 19.000 -0.028 0.000 0.814 299 A HN 0.565 nan 8.150 nan 0.000 0.444 300 T N -0.390 114.153 114.554 -0.017 0.000 2.821 300 T HA -0.076 4.274 4.350 0.000 0.000 0.267 300 T C 2.002 176.696 174.700 -0.010 0.000 1.046 300 T CA 1.100 63.205 62.100 0.009 0.000 1.139 300 T CB -0.177 68.707 68.868 0.026 0.000 0.871 300 T HN 0.311 nan 8.240 nan 0.000 0.454 301 R N 0.985 121.465 120.500 -0.033 0.000 2.148 301 R HA 0.180 4.520 4.340 0.000 0.000 0.227 301 R C 2.239 178.498 176.300 -0.068 0.000 1.103 301 R CA 0.595 56.675 56.100 -0.032 0.000 0.983 301 R CB -0.914 29.384 30.300 -0.005 0.000 0.874 301 R HN 0.419 nan 8.270 nan 0.000 0.451 302 L N 0.073 121.214 121.223 -0.136 0.000 2.240 302 L HA -0.037 4.303 4.340 0.000 0.000 0.211 302 L C 2.202 179.045 176.870 -0.044 0.000 1.106 302 L CA 0.598 55.361 54.840 -0.128 0.000 0.793 302 L CB -0.266 41.670 42.059 -0.205 0.000 0.927 302 L HN 0.078 nan 8.230 nan 0.000 0.446 303 L N -0.633 120.582 121.223 -0.014 0.000 2.072 303 L HA -0.140 4.200 4.340 0.000 0.000 0.205 303 L C 2.435 179.318 176.870 0.022 0.000 1.079 303 L CA 1.169 56.031 54.840 0.038 0.000 0.752 303 L CB -0.307 41.796 42.059 0.074 0.000 0.906 303 L HN 0.247 nan 8.230 nan 0.000 0.436 304 E N -0.366 119.838 120.200 0.007 0.000 2.150 304 E HA -0.219 4.131 4.350 0.000 0.000 0.193 304 E C 2.138 178.736 176.600 -0.004 0.000 0.985 304 E CA 0.752 57.154 56.400 0.004 0.000 0.814 304 E CB -0.004 29.698 29.700 0.003 0.000 0.752 304 E HN 0.536 nan 8.360 nan 0.000 0.466 305 Q N -0.112 119.681 119.800 -0.011 0.000 2.230 305 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 305 Q C 1.973 177.962 176.000 -0.018 0.000 0.963 305 Q CA 0.986 56.780 55.803 -0.014 0.000 0.866 305 Q CB 0.123 28.850 28.738 -0.019 0.000 0.931 305 Q HN 0.191 nan 8.270 nan 0.000 0.452 306 A N -0.214 122.595 122.820 -0.017 0.000 2.132 306 A HA 0.255 4.575 4.320 0.000 0.000 0.213 306 A C 1.484 179.053 177.584 -0.026 0.000 1.154 306 A CA 0.929 52.949 52.037 -0.028 0.000 0.753 306 A CB -0.030 18.955 19.000 -0.026 0.000 0.826 306 A HN 0.429 nan 8.150 nan 0.000 0.469 307 G N -1.299 107.494 108.800 -0.012 0.000 2.132 307 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 307 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 307 G C 0.548 175.448 174.900 -0.000 0.000 0.989 307 G CA 0.410 45.503 45.100 -0.011 0.000 0.676 307 G HN 0.367 nan 8.290 nan 0.000 0.522 308 M N -0.318 119.295 119.600 0.022 0.000 2.568 308 M HA 0.259 4.739 4.480 0.000 0.000 0.226 308 M C 0.952 177.267 176.300 0.025 0.000 1.148 308 M CA 1.356 56.682 55.300 0.044 0.000 1.007 308 M CB -0.059 32.611 32.600 0.118 0.000 1.651 308 M HN 0.631 nan 8.290 nan 0.000 0.488 309 K N 0.000 120.407 120.400 0.012 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.290 56.287 0.005 0.000 0.838 309 K CB 0.000 32.510 32.500 0.016 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543