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 3hfa_1_W DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.312 176.300 0.020 0.000 1.140 9 M CA 0.000 55.306 55.300 0.011 0.000 0.988 9 M CB 0.000 32.602 32.600 0.004 0.000 1.302 10 E N 1.567 121.781 120.200 0.024 0.000 2.077 10 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 10 E C 1.789 178.409 176.600 0.034 0.000 0.989 10 E CA 2.624 59.044 56.400 0.033 0.000 0.800 10 E CB 0.257 29.974 29.700 0.029 0.000 0.746 10 E HN 0.655 nan 8.360 nan 0.000 0.452 11 Q N -0.057 119.756 119.800 0.023 0.000 2.079 11 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 11 Q C 1.890 177.898 176.000 0.014 0.000 0.974 11 Q CA 1.898 57.712 55.803 0.019 0.000 0.840 11 Q CB -0.509 28.236 28.738 0.012 0.000 0.898 11 Q HN 0.297 nan 8.270 nan 0.000 0.430 12 A N -0.123 122.699 122.820 0.004 0.000 1.902 12 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 12 A C 1.949 179.519 177.584 -0.024 0.000 1.181 12 A CA 1.803 53.830 52.037 -0.017 0.000 0.623 12 A CB -0.502 18.481 19.000 -0.027 0.000 0.818 12 A HN 0.403 nan 8.150 nan 0.000 0.443 13 M N -0.870 118.736 119.600 0.009 0.000 2.175 13 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 13 M C 2.143 178.521 176.300 0.130 0.000 1.063 13 M CA 1.392 56.727 55.300 0.058 0.000 1.119 13 M CB -1.265 31.411 32.600 0.127 0.000 1.377 13 M HN 0.499 nan 8.290 nan 0.000 0.415 14 R N 0.298 120.855 120.500 0.096 0.000 2.096 14 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 14 R C 2.018 178.364 176.300 0.076 0.000 1.127 14 R CA 1.418 57.577 56.100 0.098 0.000 0.968 14 R CB 0.044 30.383 30.300 0.065 0.000 0.861 14 R HN 0.469 nan 8.270 nan 0.000 0.440 15 E N -0.231 119.991 120.200 0.036 0.000 2.047 15 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 15 E C 2.135 178.735 176.600 -0.000 0.000 0.987 15 E CA 1.132 57.538 56.400 0.010 0.000 0.799 15 E CB 0.047 29.741 29.700 -0.009 0.000 0.752 15 E HN 0.326 nan 8.360 nan 0.000 0.449 16 R N 0.330 120.811 120.500 -0.031 0.000 2.096 16 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 16 R C 2.560 178.911 176.300 0.084 0.000 1.127 16 R CA 1.243 57.288 56.100 -0.092 0.000 0.968 16 R CB -0.349 29.715 30.300 -0.393 0.000 0.861 16 R HN 0.009 nan 8.270 nan 0.000 0.440 17 S N 0.678 116.531 115.700 0.256 0.000 2.387 17 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 17 S C 1.892 176.497 174.600 0.008 0.000 1.026 17 S CA 1.259 59.655 58.200 0.327 0.000 0.972 17 S CB 0.029 63.489 63.200 0.433 0.000 0.814 17 S HN 0.241 nan 8.310 nan 0.000 0.477 18 E N 1.119 121.337 120.200 0.030 0.000 2.152 18 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 18 E C 1.929 178.497 176.600 -0.052 0.000 0.983 18 E CA 0.782 57.177 56.400 -0.008 0.000 0.818 18 E CB -0.446 29.264 29.700 0.016 0.000 0.758 18 E HN 0.599 nan 8.360 nan 0.000 0.467 19 L N -0.588 120.602 121.223 -0.054 0.000 2.056 19 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 19 L C 2.149 178.958 176.870 -0.102 0.000 1.078 19 L CA 1.542 56.347 54.840 -0.058 0.000 0.749 19 L CB -0.324 41.711 42.059 -0.040 0.000 0.901 19 L HN 0.231 nan 8.230 nan 0.000 0.433 20 A N -0.210 122.490 122.820 -0.199 0.000 1.897 20 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 20 A C 2.432 179.795 177.584 -0.368 0.000 1.181 20 A CA 1.224 53.067 52.037 -0.323 0.000 0.620 20 A CB -0.580 18.064 19.000 -0.593 0.000 0.821 20 A HN 0.429 nan 8.150 nan 0.000 0.443 21 R N 0.119 120.360 120.500 -0.432 0.000 2.080 21 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 21 R C 2.130 178.395 176.300 -0.058 0.000 1.137 21 R CA 1.985 57.983 56.100 -0.170 0.000 0.943 21 R CB -0.285 29.981 30.300 -0.056 0.000 0.846 21 R HN 0.531 nan 8.270 nan 0.000 0.431 22 K N -1.030 119.337 120.400 -0.056 0.000 2.032 22 K HA -0.112 4.207 4.320 -0.000 0.000 0.209 22 K C 2.095 178.688 176.600 -0.011 0.000 1.048 22 K CA 1.432 57.707 56.287 -0.021 0.000 0.927 22 K CB -0.365 32.123 32.500 -0.019 0.000 0.712 22 K HN 0.334 nan 8.250 nan 0.000 0.441 23 G N 1.539 110.325 108.800 -0.023 0.000 2.418 23 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 23 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 23 G C 1.524 176.439 174.900 0.024 0.000 1.158 23 G CA 0.760 45.859 45.100 -0.001 0.000 0.771 23 G HN 0.146 nan 8.290 nan 0.000 0.545 24 I N 1.347 121.933 120.570 0.026 0.000 2.252 24 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 24 I C 3.244 179.392 176.117 0.050 0.000 1.102 24 I CA 0.917 62.252 61.300 0.058 0.000 1.385 24 I CB -0.233 37.818 38.000 0.085 0.000 1.064 24 I HN 0.225 nan 8.210 nan 0.000 0.414 25 A N 0.449 123.292 122.820 0.038 0.000 2.070 25 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 25 A C 2.384 179.987 177.584 0.031 0.000 1.159 25 A CA 1.416 53.474 52.037 0.035 0.000 0.656 25 A CB -0.627 18.390 19.000 0.029 0.000 0.800 25 A HN 0.369 nan 8.150 nan 0.000 0.453 26 R N -0.990 119.527 120.500 0.030 0.000 2.297 26 R HA 0.310 4.650 4.340 -0.000 0.000 0.197 26 R C 0.772 177.095 176.300 0.038 0.000 0.943 26 R CA 0.549 56.666 56.100 0.028 0.000 1.038 26 R CB -0.119 30.194 30.300 0.021 0.000 0.957 26 R HN 0.489 nan 8.270 nan 0.000 0.484 27 A N 0.847 123.697 122.820 0.051 0.000 2.252 27 A HA 0.350 4.670 4.320 -0.000 0.000 0.305 27 A C -0.577 177.041 177.584 0.058 0.000 1.097 27 A CA -0.515 51.563 52.037 0.068 0.000 0.849 27 A CB 0.590 19.650 19.000 0.099 0.000 1.142 27 A HN 0.190 nan 8.150 nan 0.000 0.499 28 K N 0.580 121.019 120.400 0.066 0.000 2.202 28 K HA 0.354 4.674 4.320 -0.000 0.000 0.264 28 K C -0.074 176.549 176.600 0.040 0.000 1.010 28 K CA -0.060 56.257 56.287 0.050 0.000 0.940 28 K CB 0.753 33.285 32.500 0.054 0.000 0.983 28 K HN 0.591 nan 8.250 nan 0.000 0.475 29 S N 0.841 116.558 115.700 0.028 0.000 2.601 29 S HA 0.373 4.843 4.470 -0.000 0.000 0.271 29 S C -0.433 174.175 174.600 0.013 0.000 1.305 29 S CA -0.832 57.379 58.200 0.018 0.000 1.022 29 S CB 0.982 64.192 63.200 0.016 0.000 0.940 29 S HN 0.306 nan 8.310 nan 0.000 0.525 30 V N 1.935 121.854 119.914 0.008 0.000 2.971 30 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 30 V C -0.718 175.394 176.094 0.030 0.000 1.130 30 V CA -0.910 61.399 62.300 0.015 0.000 0.964 30 V CB 1.787 33.601 31.823 -0.015 0.000 1.029 30 V HN 0.759 nan 8.190 nan 0.000 0.427 31 V N 0.032 119.976 119.914 0.050 0.000 2.841 31 V HA 1.055 5.175 4.120 -0.000 0.000 0.310 31 V C -0.293 175.843 176.094 0.069 0.000 1.090 31 V CA -0.752 61.578 62.300 0.050 0.000 0.930 31 V CB 1.679 33.505 31.823 0.004 0.000 1.014 31 V HN 1.462 nan 8.190 nan 0.000 0.425 32 A N 4.610 127.462 122.820 0.054 0.000 2.343 32 A HA 0.970 5.290 4.320 -0.000 0.000 0.316 32 A C -1.284 176.287 177.584 -0.021 0.000 1.104 32 A CA -0.597 51.410 52.037 -0.049 0.000 0.768 32 A CB 1.342 20.308 19.000 -0.057 0.000 1.213 32 A HN 0.998 nan 8.150 nan 0.000 0.456 33 L N 1.444 122.640 121.223 -0.044 0.000 2.408 33 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 33 L C 0.489 177.443 176.870 0.140 0.000 0.986 33 L CA -0.356 54.538 54.840 0.090 0.000 0.820 33 L CB 1.740 43.888 42.059 0.149 0.000 1.303 33 L HN 0.811 nan 8.230 nan 0.000 0.411 34 A N 2.666 125.605 122.820 0.199 0.000 2.366 34 A HA 0.616 4.936 4.320 -0.000 0.000 0.272 34 A C -0.869 176.924 177.584 0.348 0.000 1.135 34 A CA -0.039 52.119 52.037 0.202 0.000 0.804 34 A CB -0.135 18.959 19.000 0.157 0.000 1.064 34 A HN 0.739 nan 8.150 nan 0.000 0.499 35 Y N -1.012 119.335 120.300 0.079 0.000 2.705 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 35 Y C 1.018 176.931 175.900 0.023 0.000 1.157 35 Y CA -0.485 57.645 58.100 0.051 0.000 1.091 35 Y CB 0.955 39.429 38.460 0.023 0.000 1.301 35 Y HN 0.599 nan 8.280 nan 0.000 0.488 36 A N 0.694 123.501 122.820 -0.021 0.000 1.940 36 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 36 A C 1.858 179.252 177.584 -0.317 0.000 1.176 36 A CA 1.953 53.923 52.037 -0.112 0.000 0.631 36 A CB -1.627 17.380 19.000 0.013 0.000 0.814 36 A HN 1.191 nan 8.150 nan 0.000 0.446 37 G N -2.524 105.868 108.800 -0.681 0.000 3.042 37 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 37 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 37 G C 0.729 175.179 174.900 -0.751 0.000 1.166 37 G CA 0.757 45.502 45.100 -0.591 0.000 0.767 37 G HN 1.424 nan 8.290 nan 0.000 0.546 38 G N -1.277 106.892 108.800 -1.051 0.000 2.249 38 G HA2 0.174 4.134 3.960 -0.000 0.000 0.089 38 G HA3 0.174 4.134 3.960 -0.000 0.000 0.089 38 G C -1.432 173.259 174.900 -0.348 0.000 1.206 38 G CA 0.055 44.851 45.100 -0.507 0.000 1.190 38 G HN 0.621 nan 8.290 nan 0.000 0.454 39 V N 0.899 120.790 119.914 -0.038 0.000 2.656 39 V HA 0.739 4.859 4.120 -0.000 0.000 0.307 39 V C -0.872 175.260 176.094 0.064 0.000 1.051 39 V CA -0.578 61.739 62.300 0.029 0.000 0.893 39 V CB 1.643 33.363 31.823 -0.173 0.000 0.999 39 V HN 1.010 nan 8.190 nan 0.000 0.426 40 L N 4.861 126.065 121.223 -0.032 0.000 2.322 40 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 40 L C -1.348 175.349 176.870 -0.289 0.000 1.014 40 L CA 0.145 54.903 54.840 -0.137 0.000 0.815 40 L CB 1.246 43.184 42.059 -0.201 0.000 1.247 40 L HN 0.446 nan 8.230 nan 0.000 0.421 41 F N 4.853 124.832 119.950 0.049 0.000 2.444 41 F HA 0.674 5.201 4.527 -0.000 0.000 0.342 41 F C -0.259 175.550 175.800 0.016 0.000 1.121 41 F CA -0.675 57.353 58.000 0.047 0.000 0.997 41 F CB 1.948 41.003 39.000 0.091 0.000 1.130 41 F HN 0.139 nan 8.300 nan 0.000 0.454 42 V N 2.885 122.904 119.914 0.174 0.000 2.525 42 V HA 0.847 4.967 4.120 -0.000 0.000 0.299 42 V C -0.588 175.554 176.094 0.080 0.000 1.034 42 V CA -0.888 61.468 62.300 0.095 0.000 0.863 42 V CB 1.506 33.348 31.823 0.032 0.000 0.999 42 V HN 0.884 nan 8.190 nan 0.000 0.423 43 A N 3.107 125.969 122.820 0.069 0.000 2.386 43 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 43 A C -0.346 177.262 177.584 0.040 0.000 1.068 43 A CA -0.675 51.391 52.037 0.049 0.000 0.743 43 A CB 1.092 20.118 19.000 0.045 0.000 1.258 43 A HN 0.805 nan 8.150 nan 0.000 0.429 44 E N 1.612 121.832 120.200 0.032 0.000 2.383 44 E HA 0.093 4.443 4.350 -0.000 0.000 0.257 44 E C -0.794 175.831 176.600 0.042 0.000 1.079 44 E CA 0.240 56.659 56.400 0.031 0.000 0.934 44 E CB 0.260 29.976 29.700 0.027 0.000 0.978 44 E HN 0.442 nan 8.360 nan 0.000 0.462 45 N N 4.872 123.597 118.700 0.041 0.000 2.599 45 N HA 0.178 4.918 4.740 -0.000 0.000 0.283 45 N C -2.491 173.039 175.510 0.032 0.000 1.160 45 N CA -1.846 51.232 53.050 0.048 0.000 0.869 45 N CB 1.495 40.021 38.487 0.066 0.000 1.448 45 N HN 0.057 nan 8.380 nan 0.000 0.535 46 P HA -0.011 nan 4.420 nan 0.000 0.218 46 P C 0.375 177.678 177.300 0.005 0.000 1.152 46 P CA 0.530 63.637 63.100 0.011 0.000 0.826 46 P CB 0.226 31.928 31.700 0.005 0.000 0.790 47 S N 0.424 116.124 115.700 -0.001 0.000 2.558 47 S HA -0.024 4.445 4.470 -0.000 0.000 0.288 47 S C 1.620 176.220 174.600 -0.001 0.000 1.318 47 S CA -0.358 57.831 58.200 -0.017 0.000 1.056 47 S CB 0.328 63.499 63.200 -0.048 0.000 0.853 47 S HN 0.121 nan 8.310 nan 0.000 0.505 48 R N 2.087 122.583 120.500 -0.007 0.000 2.127 48 R HA 0.043 4.383 4.340 -0.000 0.000 0.217 48 R C 1.485 177.793 176.300 0.013 0.000 1.074 48 R CA 1.342 57.445 56.100 0.005 0.000 0.991 48 R CB -0.476 29.825 30.300 0.001 0.000 0.895 48 R HN 0.666 nan 8.270 nan 0.000 0.450 49 S N 0.003 115.702 115.700 -0.002 0.000 2.628 49 S HA 0.296 4.766 4.470 -0.000 0.000 0.246 49 S C 0.576 175.182 174.600 0.010 0.000 1.062 49 S CA -0.708 57.498 58.200 0.009 0.000 1.028 49 S CB 0.215 63.414 63.200 -0.002 0.000 0.985 49 S HN 0.074 nan 8.310 nan 0.000 0.551 50 L N 2.599 123.795 121.223 -0.044 0.000 2.265 50 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 50 L C -0.285 176.647 176.870 0.103 0.000 1.058 50 L CA -0.282 54.502 54.840 -0.093 0.000 0.809 50 L CB 1.041 42.825 42.059 -0.457 0.000 1.179 50 L HN 0.204 nan 8.230 nan 0.000 0.429 51 Q N 2.708 122.694 119.800 0.311 0.000 2.309 51 Q HA 0.322 4.662 4.340 -0.000 0.000 0.264 51 Q C -0.110 176.171 176.000 0.468 0.000 1.008 51 Q CA -0.703 55.290 55.803 0.317 0.000 0.853 51 Q CB 2.223 31.104 28.738 0.238 0.000 1.314 51 Q HN 0.514 nan 8.270 nan 0.000 0.448 52 K N 0.923 121.499 120.400 0.294 0.000 2.402 52 K HA 0.355 4.675 4.320 -0.000 0.000 0.204 52 K C -0.041 176.563 176.600 0.005 0.000 1.056 52 K CA 0.074 56.435 56.287 0.123 0.000 1.069 52 K CB 0.697 33.166 32.500 -0.051 0.000 0.888 52 K HN 0.360 nan 8.250 nan 0.000 0.546 53 I N 0.825 121.449 120.570 0.089 0.000 2.569 53 I HA 0.325 4.495 4.170 -0.000 0.000 0.296 53 I C -0.794 175.385 176.117 0.102 0.000 1.028 53 I CA -0.967 60.345 61.300 0.020 0.000 1.082 53 I CB 2.191 40.199 38.000 0.013 0.000 1.264 53 I HN 0.008 nan 8.210 nan 0.000 0.429 54 S N 3.661 119.333 115.700 -0.046 0.000 2.552 54 S HA 0.249 4.719 4.470 -0.000 0.000 0.272 54 S C -1.244 172.849 174.600 -0.845 0.000 1.150 54 S CA -0.732 57.249 58.200 -0.365 0.000 0.849 54 S CB 1.734 64.832 63.200 -0.171 0.000 1.113 54 S HN 0.695 nan 8.310 nan 0.000 0.458 55 E N 2.449 121.835 120.200 -1.356 0.000 2.373 55 E HA 0.306 4.656 4.350 -0.000 0.000 0.267 55 E C 0.156 176.577 176.600 -0.298 0.000 1.032 55 E CA -0.193 55.678 56.400 -0.882 0.000 0.889 55 E CB 0.547 29.835 29.700 -0.686 0.000 0.984 55 E HN 0.659 nan 8.360 nan 0.000 0.425 56 L N 3.395 124.582 121.223 -0.061 0.000 2.519 56 L HA 0.256 4.596 4.340 -0.000 0.000 0.194 56 L C 0.087 177.086 176.870 0.214 0.000 1.072 56 L CA -0.004 54.880 54.840 0.073 0.000 0.845 56 L CB 0.369 42.529 42.059 0.169 0.000 1.138 56 L HN 0.590 nan 8.230 nan 0.000 0.487 57 Y N -0.781 119.546 120.300 0.045 0.000 2.840 57 Y HA 0.145 4.695 4.550 -0.000 0.000 0.324 57 Y C 0.404 176.355 175.900 0.085 0.000 1.378 57 Y CA -1.051 57.088 58.100 0.065 0.000 1.077 57 Y CB 0.709 39.222 38.460 0.087 0.000 1.361 57 Y HN -0.092 nan 8.280 nan 0.000 0.459 58 D N 0.248 120.574 120.400 -0.123 0.000 2.160 58 D HA -0.189 4.451 4.640 -0.000 0.000 0.189 58 D C 1.047 177.394 176.300 0.079 0.000 1.003 58 D CA 1.910 55.887 54.000 -0.039 0.000 0.846 58 D CB 0.121 40.916 40.800 -0.008 0.000 0.949 58 D HN 0.365 nan 8.370 nan 0.000 0.446 59 R N -0.278 120.286 120.500 0.107 0.000 2.509 59 R HA 0.251 4.591 4.340 -0.000 0.000 0.300 59 R C -0.443 175.949 176.300 0.153 0.000 0.985 59 R CA -0.032 56.101 56.100 0.055 0.000 1.092 59 R CB 1.428 31.621 30.300 -0.178 0.000 1.237 59 R HN 0.037 nan 8.270 nan 0.000 0.546 60 V N 0.272 120.320 119.914 0.225 0.000 2.487 60 V HA 0.658 4.778 4.120 -0.000 0.000 0.298 60 V C 0.398 176.664 176.094 0.287 0.000 1.028 60 V CA -0.922 61.536 62.300 0.264 0.000 0.860 60 V CB 1.869 33.849 31.823 0.262 0.000 0.991 60 V HN 0.263 nan 8.190 nan 0.000 0.427 61 G N 2.477 111.497 108.800 0.367 0.000 2.511 61 G HA2 0.784 4.744 3.960 -0.000 0.000 0.318 61 G HA3 0.784 4.744 3.960 -0.000 0.000 0.318 61 G C -1.788 173.286 174.900 0.290 0.000 1.210 61 G CA -0.619 44.690 45.100 0.348 0.000 0.969 61 G HN 0.593 nan 8.290 nan 0.000 0.484 62 F N 0.479 120.326 119.950 -0.172 0.000 2.569 62 F HA 0.744 5.271 4.527 0.000 0.000 0.312 62 F C -0.389 175.189 175.800 -0.370 0.000 1.109 62 F CA -0.728 57.176 58.000 -0.160 0.000 0.919 62 F CB 2.099 41.044 39.000 -0.090 0.000 1.211 62 F HN 0.786 nan 8.300 nan 0.000 0.446 63 A N 3.955 126.279 122.820 -0.826 0.000 2.515 63 A HA 0.973 5.293 4.320 -0.000 0.000 0.298 63 A C -1.787 175.238 177.584 -0.931 0.000 1.059 63 A CA -0.199 51.428 52.037 -0.683 0.000 0.698 63 A CB 1.432 20.278 19.000 -0.257 0.000 1.289 63 A HN 1.618 nan 8.150 nan 0.000 0.404 64 A N 0.262 122.595 122.820 -0.812 0.000 2.539 64 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 64 A C -0.380 176.786 177.584 -0.697 0.000 1.073 64 A CA 0.014 51.538 52.037 -0.854 0.000 0.700 64 A CB 1.449 19.786 19.000 -1.104 0.000 1.296 64 A HN 2.524 nan 8.150 nan 0.000 0.405 65 A N 0.037 122.629 122.820 -0.379 0.000 2.413 65 A HA 1.020 5.340 4.320 -0.000 0.000 0.307 65 A C 0.468 178.119 177.584 0.111 0.000 1.087 65 A CA 0.228 52.190 52.037 -0.125 0.000 0.750 65 A CB 1.225 20.199 19.000 -0.043 0.000 1.296 65 A HN 2.891 nan 8.150 nan 0.000 0.423 66 G N 0.437 109.399 108.800 0.270 0.000 2.295 66 G HA2 0.023 3.983 3.960 -0.000 0.000 0.195 66 G HA3 0.023 3.983 3.960 -0.000 0.000 0.195 66 G C -0.411 174.687 174.900 0.330 0.000 1.269 66 G CA -0.221 45.051 45.100 0.286 0.000 1.170 66 G HN 0.857 nan 8.290 nan 0.000 0.511 67 K N 0.572 121.062 120.400 0.150 0.000 2.349 67 K HA 0.428 4.748 4.320 -0.000 0.000 0.289 67 K C 1.231 177.613 176.600 -0.364 0.000 1.064 67 K CA -0.216 56.048 56.287 -0.039 0.000 0.947 67 K CB 0.277 32.716 32.500 -0.102 0.000 1.007 67 K HN 0.446 nan 8.250 nan 0.000 0.478 68 F N 5.380 124.977 119.950 -0.589 0.000 2.069 68 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 68 F C 1.688 176.940 175.800 -0.913 0.000 1.113 68 F CA 2.502 59.800 58.000 -1.172 0.000 1.214 68 F CB -0.281 38.417 39.000 -0.504 0.000 0.978 68 F HN 0.817 nan 8.300 nan 0.000 0.474 69 N N -0.527 117.913 118.700 -0.433 0.000 2.205 69 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 69 N C 1.477 176.688 175.510 -0.499 0.000 1.015 69 N CA 1.759 54.568 53.050 -0.401 0.000 0.862 69 N CB -0.598 37.800 38.487 -0.148 0.000 0.986 69 N HN 0.525 nan 8.380 nan 0.000 0.429 70 E N -0.197 119.663 120.200 -0.566 0.000 2.051 70 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 70 E C 1.603 178.039 176.600 -0.273 0.000 0.979 70 E CA 1.249 57.254 56.400 -0.659 0.000 0.803 70 E CB -0.234 28.867 29.700 -0.999 0.000 0.761 70 E HN 0.667 nan 8.360 nan 0.000 0.451 71 F N 1.058 120.914 119.950 -0.158 0.000 2.407 71 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 71 F C 1.595 177.348 175.800 -0.078 0.000 1.097 71 F CA 0.925 58.922 58.000 -0.005 0.000 1.422 71 F CB -0.651 38.386 39.000 0.062 0.000 1.067 71 F HN -0.117 nan 8.300 nan 0.000 0.539 72 D N 0.584 120.763 120.400 -0.368 0.000 2.117 72 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 72 D C 1.975 178.162 176.300 -0.187 0.000 0.982 72 D CA 1.380 55.152 54.000 -0.380 0.000 0.828 72 D CB -0.290 39.960 40.800 -0.916 0.000 0.967 72 D HN 0.146 nan 8.370 nan 0.000 0.464 73 N N -0.016 118.602 118.700 -0.137 0.000 2.061 73 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 73 N C 2.005 177.565 175.510 0.084 0.000 1.030 73 N CA 0.893 53.948 53.050 0.009 0.000 0.856 73 N CB -0.313 38.242 38.487 0.113 0.000 1.023 73 N HN 0.321 nan 8.380 nan 0.000 0.424 74 L N 0.744 122.070 121.223 0.171 0.000 2.093 74 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 74 L C 2.687 179.648 176.870 0.151 0.000 1.085 74 L CA 0.738 55.735 54.840 0.261 0.000 0.755 74 L CB -0.308 41.935 42.059 0.307 0.000 0.904 74 L HN 0.167 nan 8.230 nan 0.000 0.435 75 R N 0.541 120.941 120.500 -0.167 0.000 2.080 75 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 75 R C 2.484 178.630 176.300 -0.257 0.000 1.137 75 R CA 1.636 57.358 56.100 -0.629 0.000 0.943 75 R CB -0.087 29.768 30.300 -0.741 0.000 0.846 75 R HN 0.268 nan 8.270 nan 0.000 0.431 76 R N -0.768 119.651 120.500 -0.135 0.000 2.096 76 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 76 R C 2.382 178.675 176.300 -0.012 0.000 1.127 76 R CA 1.283 57.343 56.100 -0.066 0.000 0.968 76 R CB -0.488 29.786 30.300 -0.045 0.000 0.861 76 R HN 0.401 nan 8.270 nan 0.000 0.440 77 G N 0.172 108.989 108.800 0.028 0.000 2.422 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 77 G C 1.475 176.395 174.900 0.033 0.000 1.146 77 G CA 0.804 45.933 45.100 0.049 0.000 0.769 77 G HN 0.454 nan 8.290 nan 0.000 0.547 78 G N 0.937 109.754 108.800 0.028 0.000 2.402 78 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 78 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 78 G C 1.763 176.693 174.900 0.051 0.000 1.162 78 G CA 0.695 45.768 45.100 -0.046 0.000 0.777 78 G HN 0.432 nan 8.290 nan 0.000 0.539 79 I N 0.251 120.835 120.570 0.024 0.000 2.226 79 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 79 I C 2.825 178.979 176.117 0.061 0.000 1.100 79 I CA 1.418 62.743 61.300 0.043 0.000 1.374 79 I CB -0.141 37.854 38.000 -0.008 0.000 1.057 79 I HN 0.193 nan 8.210 nan 0.000 0.413 80 Q N 1.009 120.838 119.800 0.048 0.000 2.061 80 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 80 Q C 2.089 178.123 176.000 0.056 0.000 0.984 80 Q CA 2.096 57.926 55.803 0.044 0.000 0.846 80 Q CB -0.590 28.172 28.738 0.040 0.000 0.902 80 Q HN 0.486 nan 8.270 nan 0.000 0.421 81 F N 0.174 120.084 119.950 -0.067 0.000 2.102 81 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 81 F C 1.955 177.697 175.800 -0.097 0.000 1.105 81 F CA 1.770 59.717 58.000 -0.088 0.000 1.239 81 F CB -0.727 38.184 39.000 -0.149 0.000 0.991 81 F HN 0.165 nan 8.300 nan 0.000 0.474 82 A N 0.088 122.921 122.820 0.020 0.000 1.877 82 A HA -0.207 4.112 4.320 -0.000 0.000 0.216 82 A C 1.964 179.396 177.584 -0.253 0.000 1.186 82 A CA 2.059 53.976 52.037 -0.201 0.000 0.620 82 A CB -1.123 17.829 19.000 -0.080 0.000 0.822 82 A HN 0.457 nan 8.150 nan 0.000 0.443 83 D N -0.752 119.659 120.400 0.018 0.000 2.144 83 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 83 D C 2.007 178.335 176.300 0.046 0.000 0.984 83 D CA 1.725 55.811 54.000 0.143 0.000 0.834 83 D CB -0.576 40.299 40.800 0.124 0.000 0.955 83 D HN 0.407 nan 8.370 nan 0.000 0.465 84 T N 0.908 115.426 114.554 -0.061 0.000 2.737 84 T HA -0.090 4.259 4.350 -0.000 0.000 0.265 84 T C 1.933 176.578 174.700 -0.091 0.000 1.038 84 T CA 0.732 62.791 62.100 -0.067 0.000 1.144 84 T CB 0.157 68.956 68.868 -0.116 0.000 0.866 84 T HN -0.000 nan 8.240 nan 0.000 0.434 85 R N 0.874 121.214 120.500 -0.267 0.000 2.073 85 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 85 R C 2.800 179.099 176.300 -0.001 0.000 1.134 85 R CA 1.521 57.516 56.100 -0.175 0.000 0.952 85 R CB -1.425 28.614 30.300 -0.435 0.000 0.850 85 R HN 0.502 nan 8.270 nan 0.000 0.433 86 G N -0.432 108.328 108.800 -0.068 0.000 2.442 86 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 86 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 86 G C 1.449 176.437 174.900 0.146 0.000 1.141 86 G CA 0.726 45.877 45.100 0.085 0.000 0.763 86 G HN 0.388 nan 8.290 nan 0.000 0.554 87 Y N 1.672 121.978 120.300 0.010 0.000 2.286 87 Y HA 0.267 4.817 4.550 -0.000 0.000 0.293 87 Y C 2.786 178.633 175.900 -0.089 0.000 1.124 87 Y CA 0.931 59.021 58.100 -0.018 0.000 1.178 87 Y CB -0.143 38.302 38.460 -0.025 0.000 1.010 87 Y HN 0.224 nan 8.280 nan 0.000 0.536 88 A N -1.286 121.437 122.820 -0.162 0.000 2.016 88 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 88 A C 0.928 178.096 177.584 -0.694 0.000 1.162 88 A CA 1.203 52.971 52.037 -0.449 0.000 0.662 88 A CB -0.565 18.160 19.000 -0.458 0.000 0.812 88 A HN 0.539 nan 8.150 nan 0.000 0.450 89 Y N -1.484 118.742 120.300 -0.123 0.000 2.710 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.117 89 Y C 0.316 176.167 175.900 -0.082 0.000 0.875 89 Y CA -0.166 57.875 58.100 -0.098 0.000 1.795 89 Y CB 0.026 38.436 38.460 -0.083 0.000 1.154 89 Y HN 0.227 nan 8.280 nan 0.000 0.308 90 D N -1.792 118.703 120.400 0.158 0.000 2.596 90 D HA 0.344 4.984 4.640 -0.000 0.000 0.234 90 D C 0.313 176.693 176.300 0.133 0.000 1.181 90 D CA -0.524 53.533 54.000 0.095 0.000 0.856 90 D CB 1.442 42.280 40.800 0.063 0.000 1.498 90 D HN 0.144 nan 8.370 nan 0.000 0.446 91 R N 0.389 120.999 120.500 0.185 0.000 2.103 91 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 91 R C 1.547 178.025 176.300 0.297 0.000 1.142 91 R CA 0.884 57.190 56.100 0.343 0.000 0.960 91 R CB -0.145 30.337 30.300 0.304 0.000 0.858 91 R HN 0.285 nan 8.270 nan 0.000 0.439 92 R N 0.933 121.527 120.500 0.157 0.000 2.285 92 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 92 R C 0.923 177.265 176.300 0.070 0.000 1.068 92 R CA 0.890 57.036 56.100 0.076 0.000 1.004 92 R CB -0.223 30.046 30.300 -0.052 0.000 0.873 92 R HN 0.378 nan 8.270 nan 0.000 0.467 93 D N -0.070 120.363 120.400 0.055 0.000 2.348 93 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 93 D C 0.156 176.437 176.300 -0.031 0.000 0.998 93 D CA 0.254 54.250 54.000 -0.006 0.000 0.873 93 D CB 0.595 41.370 40.800 -0.041 0.000 0.925 93 D HN -0.098 nan 8.370 nan 0.000 0.524 94 V N 1.965 121.865 119.914 -0.024 0.000 2.488 94 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 94 V C 0.724 176.841 176.094 0.038 0.000 1.046 94 V CA -0.037 62.199 62.300 -0.106 0.000 0.986 94 V CB 1.215 32.749 31.823 -0.483 0.000 0.989 94 V HN 0.143 nan 8.190 nan 0.000 0.475 95 T N 1.206 115.783 114.554 0.039 0.000 2.906 95 T HA 0.561 4.911 4.350 -0.000 0.000 0.295 95 T C 1.144 175.890 174.700 0.076 0.000 1.075 95 T CA -0.003 62.150 62.100 0.087 0.000 1.005 95 T CB 1.858 70.770 68.868 0.072 0.000 1.136 95 T HN 0.624 nan 8.240 nan 0.000 0.498 96 G N 0.379 109.254 108.800 0.125 0.000 2.422 96 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 96 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 96 G C 1.434 176.284 174.900 -0.083 0.000 1.146 96 G CA 0.646 45.828 45.100 0.138 0.000 0.769 96 G HN 0.834 nan 8.290 nan 0.000 0.547 97 R N -0.041 120.372 120.500 -0.145 0.000 2.083 97 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 97 R C 2.631 178.740 176.300 -0.319 0.000 1.137 97 R CA 1.977 57.803 56.100 -0.457 0.000 0.951 97 R CB -0.363 29.845 30.300 -0.153 0.000 0.851 97 R HN 0.492 nan 8.270 nan 0.000 0.434 98 Q N 0.236 119.950 119.800 -0.144 0.000 2.061 98 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 98 Q C 2.237 178.129 176.000 -0.180 0.000 0.984 98 Q CA 1.720 57.466 55.803 -0.095 0.000 0.846 98 Q CB -0.054 28.700 28.738 0.026 0.000 0.902 98 Q HN 0.382 nan 8.270 nan 0.000 0.421 99 L N -0.278 120.858 121.223 -0.145 0.000 2.056 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 99 L C 2.480 179.206 176.870 -0.240 0.000 1.078 99 L CA 1.038 55.733 54.840 -0.241 0.000 0.749 99 L CB -0.504 41.530 42.059 -0.041 0.000 0.901 99 L HN 0.281 nan 8.230 nan 0.000 0.433 100 A N -0.052 122.668 122.820 -0.167 0.000 1.902 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 100 A C 2.148 179.643 177.584 -0.149 0.000 1.181 100 A CA 2.001 53.969 52.037 -0.115 0.000 0.623 100 A CB -0.718 18.030 19.000 -0.421 0.000 0.818 100 A HN 0.467 nan 8.150 nan 0.000 0.443 101 N N 0.237 118.791 118.700 -0.244 0.000 2.069 101 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 101 N C 1.717 177.099 175.510 -0.214 0.000 1.031 101 N CA 1.776 54.706 53.050 -0.199 0.000 0.852 101 N CB -0.493 37.879 38.487 -0.191 0.000 1.018 101 N HN 0.202 nan 8.380 nan 0.000 0.423 102 V N 0.283 119.979 119.914 -0.363 0.000 2.515 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 102 V C 1.596 177.492 176.094 -0.331 0.000 1.058 102 V CA 1.315 63.322 62.300 -0.488 0.000 1.064 102 V CB -0.592 30.607 31.823 -1.040 0.000 0.675 102 V HN 0.259 nan 8.190 nan 0.000 0.461 103 Y N 0.588 120.770 120.300 -0.197 0.000 2.242 103 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 103 Y C 2.494 178.343 175.900 -0.086 0.000 1.137 103 Y CA 1.083 59.123 58.100 -0.100 0.000 1.181 103 Y CB -1.173 37.267 38.460 -0.032 0.000 0.989 103 Y HN 0.288 nan 8.280 nan 0.000 0.527 104 A N -0.148 122.702 122.820 0.051 0.000 1.883 104 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 104 A C 2.261 179.831 177.584 -0.023 0.000 1.186 104 A CA 2.009 54.042 52.037 -0.005 0.000 0.624 104 A CB -0.941 18.034 19.000 -0.041 0.000 0.822 104 A HN 0.539 nan 8.150 nan 0.000 0.444 105 Q N -0.849 118.921 119.800 -0.051 0.000 2.050 105 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 105 Q C 2.044 178.024 176.000 -0.034 0.000 0.980 105 Q CA 2.241 58.013 55.803 -0.051 0.000 0.840 105 Q CB -0.357 28.332 28.738 -0.080 0.000 0.898 105 Q HN 0.596 nan 8.270 nan 0.000 0.424 106 T N 1.523 116.056 114.554 -0.035 0.000 2.674 106 T HA -0.131 4.218 4.350 -0.000 0.000 0.265 106 T C 1.851 176.543 174.700 -0.014 0.000 1.039 106 T CA 1.372 63.459 62.100 -0.022 0.000 1.150 106 T CB -0.272 68.599 68.868 0.005 0.000 0.864 106 T HN 0.240 nan 8.240 nan 0.000 0.427 107 L N 0.653 121.891 121.223 0.024 0.000 2.083 107 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 107 L C 2.963 179.869 176.870 0.060 0.000 1.083 107 L CA 1.199 56.057 54.840 0.030 0.000 0.752 107 L CB -0.905 41.187 42.059 0.055 0.000 0.899 107 L HN 0.383 nan 8.230 nan 0.000 0.433 108 G N -0.864 107.956 108.800 0.032 0.000 2.446 108 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 108 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 108 G C 1.562 176.519 174.900 0.096 0.000 1.168 108 G CA 1.386 46.521 45.100 0.058 0.000 0.771 108 G HN 0.281 nan 8.290 nan 0.000 0.551 109 T N 1.246 115.823 114.554 0.039 0.000 2.708 109 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 109 T C 2.406 177.116 174.700 0.017 0.000 1.037 109 T CA 1.029 63.142 62.100 0.021 0.000 1.146 109 T CB -0.174 68.688 68.868 -0.011 0.000 0.865 109 T HN 0.240 nan 8.240 nan 0.000 0.435 110 I N 0.310 120.869 120.570 -0.018 0.000 2.208 110 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 110 I C 2.114 178.255 176.117 0.041 0.000 1.097 110 I CA 1.365 62.620 61.300 -0.076 0.000 1.363 110 I CB -0.372 37.459 38.000 -0.282 0.000 1.051 110 I HN 0.152 nan 8.210 nan 0.000 0.413 111 F N 1.676 121.620 119.950 -0.010 0.000 2.216 111 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 111 F C 2.631 178.455 175.800 0.040 0.000 1.085 111 F CA 2.007 60.038 58.000 0.053 0.000 1.326 111 F CB -0.291 38.766 39.000 0.094 0.000 1.027 111 F HN 0.144 nan 8.300 nan 0.000 0.497 112 T N -4.134 110.448 114.554 0.047 0.000 3.037 112 T HA 0.143 4.493 4.350 -0.000 0.000 0.251 112 T C 1.426 176.090 174.700 -0.058 0.000 1.079 112 T CA 0.733 62.809 62.100 -0.039 0.000 1.067 112 T CB 0.003 68.909 68.868 0.065 0.000 0.948 112 T HN 0.399 nan 8.240 nan 0.000 0.496 113 E N -0.004 120.173 120.200 -0.038 0.000 2.441 113 E HA 0.218 4.568 4.350 -0.000 0.000 0.212 113 E C 0.538 177.117 176.600 -0.035 0.000 0.840 113 E CA -0.266 56.114 56.400 -0.033 0.000 1.143 113 E CB 0.466 30.156 29.700 -0.017 0.000 1.153 113 E HN 0.337 nan 8.360 nan 0.000 0.539 114 Q N 0.562 120.340 119.800 -0.037 0.000 2.492 114 Q HA 0.149 4.489 4.340 -0.000 0.000 0.238 114 Q C 0.881 176.870 176.000 -0.017 0.000 1.045 114 Q CA 0.520 56.313 55.803 -0.017 0.000 0.934 114 Q CB 1.000 29.736 28.738 -0.004 0.000 1.276 114 Q HN 0.166 nan 8.270 nan 0.000 0.521 115 A N 2.781 125.604 122.820 0.004 0.000 1.933 115 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 115 A C 0.496 178.075 177.584 -0.009 0.000 1.175 115 A CA 1.524 53.558 52.037 -0.004 0.000 0.628 115 A CB -0.087 18.917 19.000 0.007 0.000 0.814 115 A HN 0.531 nan 8.150 nan 0.000 0.444 116 K N -0.323 120.091 120.400 0.022 0.000 2.422 116 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 116 K C -3.241 173.408 176.600 0.082 0.000 0.933 116 K CA -2.467 53.836 56.287 0.026 0.000 0.798 116 K CB 1.912 34.436 32.500 0.039 0.000 1.238 116 K HN -0.100 nan 8.250 nan 0.000 0.428 117 P HA 0.007 nan 4.420 nan 0.000 0.269 117 P C -1.065 176.432 177.300 0.329 0.000 1.215 117 P CA -0.129 63.074 63.100 0.172 0.000 0.780 117 P CB 0.188 31.984 31.700 0.161 0.000 0.898 118 Y N 0.878 121.266 120.300 0.146 0.000 2.465 118 Y HA 0.056 4.605 4.550 -0.000 0.000 0.331 118 Y C 1.148 177.126 175.900 0.130 0.000 1.102 118 Y CA -0.156 58.016 58.100 0.121 0.000 1.358 118 Y CB -0.160 38.380 38.460 0.133 0.000 1.213 118 Y HN 0.393 nan 8.280 nan 0.000 0.525 119 E N 3.475 123.762 120.200 0.145 0.000 2.028 119 E HA 0.365 4.715 4.350 -0.000 0.000 0.275 119 E C -0.744 175.943 176.600 0.146 0.000 1.171 119 E CA -0.371 56.087 56.400 0.097 0.000 1.186 119 E CB 0.086 29.803 29.700 0.027 0.000 1.256 119 E HN 0.377 nan 8.360 nan 0.000 0.474 120 V N -1.349 118.699 119.914 0.224 0.000 3.114 120 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 120 V C -0.931 175.270 176.094 0.180 0.000 1.168 120 V CA -1.020 61.415 62.300 0.225 0.000 1.015 120 V CB 2.463 34.454 31.823 0.280 0.000 1.050 120 V HN 0.322 nan 8.190 nan 0.000 0.433 121 E N 1.739 121.986 120.200 0.079 0.000 2.275 121 E HA 0.709 5.058 4.350 -0.000 0.000 0.270 121 E C -1.743 174.776 176.600 -0.135 0.000 0.882 121 E CA -0.749 55.652 56.400 0.002 0.000 0.758 121 E CB 2.197 31.907 29.700 0.017 0.000 1.195 121 E HN 0.835 nan 8.360 nan 0.000 0.419 122 L N 2.629 123.744 121.223 -0.180 0.000 2.342 122 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 122 L C -0.618 176.100 176.870 -0.253 0.000 1.008 122 L CA -1.171 53.456 54.840 -0.354 0.000 0.818 122 L CB 1.897 43.698 42.059 -0.430 0.000 1.296 122 L HN 0.576 nan 8.230 nan 0.000 0.427 123 C N 3.006 122.116 119.300 -0.316 0.000 2.369 123 C HA 0.742 5.202 4.460 -0.000 0.000 0.322 123 C C -0.263 174.711 174.990 -0.027 0.000 1.258 123 C CA -0.336 58.624 59.018 -0.097 0.000 1.487 123 C CB 1.036 28.776 27.740 0.001 0.000 2.165 123 C HN 0.559 nan 8.230 nan 0.000 0.483 124 V N 5.869 125.874 119.914 0.152 0.000 2.417 124 V HA 0.805 4.925 4.120 -0.000 0.000 0.291 124 V C 0.521 176.824 176.094 0.349 0.000 1.024 124 V CA -0.035 62.438 62.300 0.289 0.000 0.861 124 V CB 1.340 33.365 31.823 0.336 0.000 0.985 124 V HN 1.143 nan 8.190 nan 0.000 0.436 125 A N 4.196 127.241 122.820 0.376 0.000 2.374 125 A HA 0.904 5.224 4.320 -0.000 0.000 0.317 125 A C -0.685 177.070 177.584 0.285 0.000 1.094 125 A CA -0.618 51.602 52.037 0.304 0.000 0.765 125 A CB 1.734 20.906 19.000 0.286 0.000 1.268 125 A HN 0.820 nan 8.150 nan 0.000 0.438 126 E N 0.685 121.002 120.200 0.195 0.000 2.292 126 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 126 E C -1.163 175.486 176.600 0.081 0.000 0.881 126 E CA -0.699 55.796 56.400 0.159 0.000 0.754 126 E CB 2.112 31.918 29.700 0.177 0.000 1.201 126 E HN 0.845 nan 8.360 nan 0.000 0.425 127 V N 0.478 120.423 119.914 0.051 0.000 3.096 127 V HA 0.919 5.039 4.120 -0.000 0.000 0.319 127 V C 0.252 176.328 176.094 -0.030 0.000 1.103 127 V CA -0.538 61.765 62.300 0.005 0.000 1.016 127 V CB 1.212 33.036 31.823 0.001 0.000 1.090 127 V HN 0.834 nan 8.190 nan 0.000 0.449 128 A N 0.877 123.685 122.820 -0.019 0.000 2.448 128 A HA 0.337 4.656 4.320 -0.000 0.000 0.239 128 A C 0.407 177.981 177.584 -0.017 0.000 1.080 128 A CA -0.180 51.861 52.037 0.006 0.000 0.779 128 A CB -0.478 18.533 19.000 0.018 0.000 1.026 128 A HN 1.002 nan 8.150 nan 0.000 0.499 129 H N -0.494 118.621 119.070 0.076 0.000 2.679 129 H HA 0.049 4.605 4.556 -0.000 0.000 0.369 129 H C -0.375 175.020 175.328 0.111 0.000 1.178 129 H CA 0.526 56.638 56.048 0.107 0.000 1.419 129 H CB 0.352 30.176 29.762 0.102 0.000 1.458 129 H HN 0.674 nan 8.280 nan 0.000 0.605 130 Y N 0.651 121.041 120.300 0.151 0.000 2.881 130 Y HA -0.021 4.529 4.550 -0.000 0.000 0.335 130 Y C 1.352 177.299 175.900 0.077 0.000 1.263 130 Y CA 1.386 59.538 58.100 0.087 0.000 1.572 130 Y CB -0.133 38.372 38.460 0.075 0.000 1.237 130 Y HN 0.964 nan 8.280 nan 0.000 0.568 131 G N 3.771 112.253 108.800 -0.531 0.000 2.148 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G C -0.035 174.780 174.900 -0.142 0.000 0.981 131 G CA 0.249 45.106 45.100 -0.406 0.000 0.670 131 G HN 0.632 nan 8.290 nan 0.000 0.528 132 E N 0.229 120.391 120.200 -0.064 0.000 2.222 132 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 132 E C -0.085 176.501 176.600 -0.022 0.000 0.963 132 E CA -0.215 56.179 56.400 -0.010 0.000 0.837 132 E CB 1.194 30.929 29.700 0.058 0.000 1.183 132 E HN 0.280 nan 8.360 nan 0.000 0.403 133 T N 0.223 114.769 114.554 -0.012 0.000 2.756 133 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 133 T C -0.375 174.326 174.700 0.002 0.000 0.985 133 T CA -0.915 61.177 62.100 -0.015 0.000 0.955 133 T CB 0.872 69.729 68.868 -0.019 0.000 0.930 133 T HN 0.375 nan 8.240 nan 0.000 0.451 134 K N 2.590 122.990 120.400 0.001 0.000 2.587 134 K HA 0.242 4.562 4.320 -0.000 0.000 0.256 134 K C -0.628 175.970 176.600 -0.003 0.000 0.974 134 K CA -0.660 55.633 56.287 0.010 0.000 0.855 134 K CB 1.824 34.345 32.500 0.035 0.000 1.292 134 K HN 0.555 nan 8.250 nan 0.000 0.444 135 R N 3.579 124.074 120.500 -0.008 0.000 2.583 135 R HA 0.041 4.381 4.340 -0.000 0.000 0.274 135 R C -2.157 174.129 176.300 -0.024 0.000 0.998 135 R CA -1.020 55.070 56.100 -0.018 0.000 1.081 135 R CB 0.021 30.306 30.300 -0.025 0.000 0.940 135 R HN 0.389 nan 8.270 nan 0.000 0.413 136 P HA -0.053 nan 4.420 nan 0.000 0.268 136 P C -0.957 176.304 177.300 -0.065 0.000 1.208 136 P CA 0.435 63.514 63.100 -0.034 0.000 0.777 136 P CB 0.544 32.221 31.700 -0.039 0.000 0.875 137 E N 1.260 121.422 120.200 -0.064 0.000 2.187 137 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 137 E C -0.843 175.623 176.600 -0.224 0.000 0.896 137 E CA -0.625 55.664 56.400 -0.185 0.000 0.766 137 E CB 1.251 30.880 29.700 -0.120 0.000 1.142 137 E HN 0.302 nan 8.360 nan 0.000 0.408 138 L N 3.433 124.426 121.223 -0.382 0.000 2.333 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 138 L C -1.155 175.438 176.870 -0.463 0.000 1.004 138 L CA -0.893 53.784 54.840 -0.272 0.000 0.820 138 L CB 0.678 42.631 42.059 -0.177 0.000 1.247 138 L HN 0.500 nan 8.230 nan 0.000 0.416 139 Y N 2.099 122.402 120.300 0.005 0.000 2.429 139 Y HA 0.579 5.129 4.550 -0.000 0.000 0.342 139 Y C -0.022 175.864 175.900 -0.022 0.000 1.004 139 Y CA -0.761 57.333 58.100 -0.009 0.000 1.075 139 Y CB 1.861 40.331 38.460 0.017 0.000 1.214 139 Y HN 0.432 nan 8.280 nan 0.000 0.455 140 R N 3.603 124.161 120.500 0.096 0.000 2.437 140 R HA 0.603 4.943 4.340 -0.000 0.000 0.310 140 R C -2.055 174.249 176.300 0.006 0.000 0.955 140 R CA -0.728 55.383 56.100 0.018 0.000 0.851 140 R CB 0.786 31.069 30.300 -0.029 0.000 1.161 140 R HN 0.776 nan 8.270 nan 0.000 0.446 141 I N 3.658 124.213 120.570 -0.024 0.000 2.389 141 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 141 I C 0.757 176.826 176.117 -0.080 0.000 0.999 141 I CA -0.350 60.924 61.300 -0.043 0.000 1.129 141 I CB 2.005 39.998 38.000 -0.012 0.000 1.288 141 I HN 0.625 nan 8.210 nan 0.000 0.444 142 T N 1.372 115.845 114.554 -0.135 0.000 2.884 142 T HA 0.302 4.652 4.350 -0.000 0.000 0.277 142 T C 1.177 175.748 174.700 -0.216 0.000 0.976 142 T CA -0.338 61.646 62.100 -0.193 0.000 0.956 142 T CB 0.501 69.153 68.868 -0.359 0.000 1.113 142 T HN 0.568 nan 8.240 nan 0.000 0.554 143 Y N 0.358 120.620 120.300 -0.063 0.000 2.403 143 Y HA 0.014 4.564 4.550 -0.000 0.000 0.291 143 Y C 1.618 177.419 175.900 -0.165 0.000 1.143 143 Y CA 1.136 59.222 58.100 -0.023 0.000 1.257 143 Y CB -0.956 37.538 38.460 0.056 0.000 0.984 143 Y HN 0.644 nan 8.280 nan 0.000 0.550 144 D N -0.747 119.227 120.400 -0.709 0.000 2.349 144 D HA 0.186 4.825 4.640 -0.000 0.000 0.214 144 D C 1.748 177.825 176.300 -0.372 0.000 1.063 144 D CA 0.457 53.953 54.000 -0.840 0.000 0.847 144 D CB 0.059 40.105 40.800 -1.257 0.000 0.933 144 D HN 0.521 nan 8.370 nan 0.000 0.513 145 G N -0.039 108.615 108.800 -0.244 0.000 2.175 145 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 145 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 145 G C 0.296 175.112 174.900 -0.141 0.000 0.982 145 G CA 0.135 45.157 45.100 -0.130 0.000 0.641 145 G HN 0.389 nan 8.290 nan 0.000 0.527 146 S N 0.058 115.631 115.700 -0.212 0.000 2.560 146 S HA 0.558 5.028 4.470 -0.000 0.000 0.284 146 S C 0.207 174.737 174.600 -0.117 0.000 1.327 146 S CA 0.587 58.687 58.200 -0.168 0.000 1.055 146 S CB 1.581 64.651 63.200 -0.216 0.000 0.868 146 S HN 0.886 nan 8.310 nan 0.000 0.506 147 I N 1.283 121.809 120.570 -0.073 0.000 2.686 147 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 147 I C -1.165 174.949 176.117 -0.005 0.000 1.114 147 I CA -0.676 60.608 61.300 -0.026 0.000 1.038 147 I CB 1.624 39.617 38.000 -0.012 0.000 1.238 147 I HN 0.696 nan 8.210 nan 0.000 0.420 148 A N 4.657 127.492 122.820 0.026 0.000 2.488 148 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 148 A C -1.818 175.785 177.584 0.031 0.000 1.044 148 A CA -0.638 51.404 52.037 0.009 0.000 0.693 148 A CB 1.412 20.385 19.000 -0.045 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.486 121.880 120.400 -0.011 0.000 2.177 149 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 149 D C -0.485 175.675 176.300 -0.234 0.000 1.063 149 D CA -0.246 53.637 54.000 -0.194 0.000 0.867 149 D CB 1.080 41.700 40.800 -0.301 0.000 1.168 149 D HN 0.251 nan 8.370 nan 0.000 0.445 150 E N 2.338 122.358 120.200 -0.300 0.000 2.195 150 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 150 E C -1.795 174.588 176.600 -0.362 0.000 0.923 150 E CA -2.013 54.197 56.400 -0.316 0.000 0.790 150 E CB 1.707 31.216 29.700 -0.317 0.000 1.155 150 E HN 0.312 nan 8.360 nan 0.000 0.402 151 P HA 0.062 nan 4.420 nan 0.000 0.219 151 P C 0.551 177.519 177.300 -0.554 0.000 1.154 151 P CA 1.253 64.020 63.100 -0.555 0.000 0.826 151 P CB 0.430 31.654 31.700 -0.793 0.000 0.795 152 H N -2.786 116.110 119.070 -0.291 0.000 2.545 152 H HA 0.321 4.877 4.556 -0.000 0.000 0.251 152 H C 0.262 175.392 175.328 -0.330 0.000 0.934 152 H CA -0.150 55.711 56.048 -0.313 0.000 1.116 152 H CB 0.450 29.926 29.762 -0.477 0.000 1.439 152 H HN 0.084 nan 8.280 nan 0.000 0.445 153 F N -1.247 118.535 119.950 -0.280 0.000 2.713 153 F HA 0.666 5.193 4.527 -0.000 0.000 0.311 153 F C -1.943 173.763 175.800 -0.157 0.000 1.141 153 F CA -1.465 56.392 58.000 -0.238 0.000 0.939 153 F CB 1.209 40.021 39.000 -0.313 0.000 1.325 153 F HN -0.304 nan 8.300 nan 0.000 0.453 154 V N 2.028 122.027 119.914 0.143 0.000 2.709 154 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 154 V C -1.076 175.097 176.094 0.132 0.000 1.062 154 V CA -0.815 61.527 62.300 0.070 0.000 0.901 154 V CB 1.946 33.770 31.823 0.002 0.000 1.003 154 V HN 0.812 nan 8.190 nan 0.000 0.425 155 V N 5.630 125.611 119.914 0.112 0.000 2.540 155 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 155 V C -0.314 175.802 176.094 0.037 0.000 1.035 155 V CA -0.397 61.951 62.300 0.080 0.000 0.873 155 V CB 1.779 33.661 31.823 0.098 0.000 0.992 155 V HN 0.876 nan 8.190 nan 0.000 0.428 156 M N 2.821 122.432 119.600 0.019 0.000 2.484 156 M HA 0.781 5.261 4.480 -0.000 0.000 0.289 156 M C 0.134 176.438 176.300 0.007 0.000 1.206 156 M CA -0.356 54.946 55.300 0.003 0.000 0.892 156 M CB 2.492 35.072 32.600 -0.034 0.000 1.712 156 M HN 0.968 nan 8.290 nan 0.000 0.462 157 G N 0.963 109.776 108.800 0.022 0.000 2.722 157 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 157 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 157 G C 0.057 174.977 174.900 0.034 0.000 1.282 157 G CA -0.096 45.023 45.100 0.032 0.000 0.817 157 G HN 1.623 nan 8.290 nan 0.000 0.605 158 G N -0.058 108.765 108.800 0.038 0.000 2.578 158 G HA2 0.263 4.222 3.960 -0.000 0.000 0.275 158 G HA3 0.263 4.222 3.960 -0.000 0.000 0.275 158 G C 0.810 175.728 174.900 0.030 0.000 1.271 158 G CA 1.244 46.364 45.100 0.032 0.000 0.941 158 G HN 2.832 nan 8.290 nan 0.000 0.564 159 T N -2.167 112.402 114.554 0.024 0.000 2.782 159 T HA 0.519 4.869 4.350 -0.000 0.000 0.298 159 T C 1.549 176.262 174.700 0.022 0.000 0.944 159 T CA 0.834 62.947 62.100 0.023 0.000 1.001 159 T CB 0.802 69.681 68.868 0.018 0.000 0.932 159 T HN 1.615 nan 8.240 nan 0.000 0.524 160 T N 0.332 114.903 114.554 0.028 0.000 3.043 160 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 160 T C 1.538 176.256 174.700 0.031 0.000 1.094 160 T CA 0.286 62.404 62.100 0.030 0.000 1.127 160 T CB -0.200 68.690 68.868 0.038 0.000 0.905 160 T HN 0.514 nan 8.240 nan 0.000 0.490 161 E N 2.562 122.780 120.200 0.029 0.000 2.033 161 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 161 E C -0.603 176.010 176.600 0.022 0.000 1.011 161 E CA 1.699 58.117 56.400 0.029 0.000 0.815 161 E CB -1.134 28.580 29.700 0.024 0.000 0.755 161 E HN 0.418 nan 8.360 nan 0.000 0.451 162 P HA -0.124 nan 4.420 nan 0.000 0.215 162 P C 1.186 178.482 177.300 -0.007 0.000 1.153 162 P CA 1.308 64.410 63.100 0.004 0.000 0.853 162 P CB -0.043 31.658 31.700 0.002 0.000 0.788 163 I N -0.690 119.875 120.570 -0.008 0.000 2.226 163 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 163 I C 2.377 178.465 176.117 -0.048 0.000 1.100 163 I CA 1.536 62.818 61.300 -0.031 0.000 1.374 163 I CB -1.022 36.966 38.000 -0.020 0.000 1.057 163 I HN -0.101 nan 8.210 nan 0.000 0.413 164 A N 1.242 124.068 122.820 0.010 0.000 1.902 164 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 164 A C 2.096 179.711 177.584 0.051 0.000 1.181 164 A CA 1.900 53.983 52.037 0.076 0.000 0.623 164 A CB -0.667 18.417 19.000 0.139 0.000 0.818 164 A HN 0.407 nan 8.150 nan 0.000 0.443 165 N N 0.519 119.239 118.700 0.032 0.000 2.120 165 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 165 N C 1.883 177.387 175.510 -0.010 0.000 1.024 165 N CA 1.572 54.639 53.050 0.028 0.000 0.852 165 N CB -0.618 37.881 38.487 0.021 0.000 1.003 165 N HN 0.470 nan 8.380 nan 0.000 0.424 166 A N 0.964 123.758 122.820 -0.043 0.000 1.902 166 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 166 A C 2.109 179.620 177.584 -0.122 0.000 1.181 166 A CA 0.974 52.971 52.037 -0.067 0.000 0.623 166 A CB -0.554 18.405 19.000 -0.068 0.000 0.818 166 A HN 0.114 nan 8.150 nan 0.000 0.443 167 L N -0.143 120.932 121.223 -0.247 0.000 2.046 167 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 167 L C 2.333 179.007 176.870 -0.327 0.000 1.077 167 L CA 2.169 56.699 54.840 -0.518 0.000 0.747 167 L CB -0.956 40.339 42.059 -1.273 0.000 0.896 167 L HN 0.482 nan 8.230 nan 0.000 0.432 168 K N -0.578 119.778 120.400 -0.074 0.000 2.057 168 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 168 K C 2.072 178.731 176.600 0.099 0.000 1.049 168 K CA 1.533 57.925 56.287 0.174 0.000 0.931 168 K CB 0.111 32.725 32.500 0.190 0.000 0.714 168 K HN 0.123 nan 8.250 nan 0.000 0.440 169 E N 0.170 120.389 120.200 0.033 0.000 2.072 169 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 169 E C 1.448 178.052 176.600 0.007 0.000 0.985 169 E CA 1.719 58.130 56.400 0.019 0.000 0.801 169 E CB 0.103 29.804 29.700 0.001 0.000 0.750 169 E HN 0.341 nan 8.360 nan 0.000 0.452 170 S N -1.248 114.446 115.700 -0.011 0.000 2.554 170 S HA 0.073 4.543 4.470 -0.000 0.000 0.226 170 S C 0.102 174.695 174.600 -0.011 0.000 0.980 170 S CA -0.680 57.506 58.200 -0.024 0.000 0.939 170 S CB -0.291 62.882 63.200 -0.044 0.000 0.832 170 S HN 0.279 nan 8.310 nan 0.000 0.486 171 Y N 2.815 123.052 120.300 -0.106 0.000 2.393 171 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 171 Y C -0.129 175.730 175.900 -0.069 0.000 1.029 171 Y CA -0.926 57.117 58.100 -0.094 0.000 1.239 171 Y CB 0.372 38.784 38.460 -0.079 0.000 1.170 171 Y HN 0.305 nan 8.280 nan 0.000 0.515 172 A N 6.191 128.551 122.820 -0.767 0.000 2.318 172 A HA 0.354 4.674 4.320 -0.000 0.000 0.317 172 A C -0.604 176.443 177.584 -0.896 0.000 1.159 172 A CA -0.903 50.743 52.037 -0.651 0.000 0.799 172 A CB 0.583 19.395 19.000 -0.313 0.000 1.194 172 A HN 0.850 nan 8.150 nan 0.000 0.479 173 E N 2.241 122.040 120.200 -0.667 0.000 2.414 173 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 173 E C -0.136 176.361 176.600 -0.171 0.000 1.000 173 E CA 0.218 56.409 56.400 -0.349 0.000 0.914 173 E CB 0.112 29.739 29.700 -0.121 0.000 0.948 173 E HN 0.651 nan 8.360 nan 0.000 0.444 174 N N 0.761 119.428 118.700 -0.056 0.000 2.776 174 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 174 N C -0.880 174.627 175.510 -0.004 0.000 1.111 174 N CA 0.828 53.872 53.050 -0.009 0.000 0.711 174 N CB -1.631 36.845 38.487 -0.019 0.000 1.065 174 N HN 0.514 nan 8.380 nan 0.000 0.556 175 A N 0.374 123.183 122.820 -0.019 0.000 2.406 175 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 175 A C 1.110 178.754 177.584 0.099 0.000 1.082 175 A CA 0.415 52.447 52.037 -0.009 0.000 0.786 175 A CB 0.317 19.273 19.000 -0.072 0.000 1.029 175 A HN 0.551 nan 8.150 nan 0.000 0.495 176 S N 0.620 116.350 115.700 0.049 0.000 2.608 176 S HA 0.206 4.676 4.470 -0.000 0.000 0.261 176 S C 1.100 175.694 174.600 -0.011 0.000 1.314 176 S CA 0.046 58.291 58.200 0.075 0.000 0.992 176 S CB 0.391 63.605 63.200 0.022 0.000 0.935 176 S HN 1.155 nan 8.310 nan 0.000 0.564 177 L N 1.715 122.916 121.223 -0.036 0.000 2.012 177 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 177 L C 2.513 179.250 176.870 -0.221 0.000 1.073 177 L CA 2.482 57.141 54.840 -0.302 0.000 0.748 177 L CB -1.897 40.076 42.059 -0.143 0.000 0.891 177 L HN 0.976 nan 8.230 nan 0.000 0.431 178 T N -0.550 113.939 114.554 -0.109 0.000 2.708 178 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 178 T C 1.538 176.185 174.700 -0.089 0.000 1.037 178 T CA 1.521 63.570 62.100 -0.086 0.000 1.146 178 T CB -0.393 68.445 68.868 -0.050 0.000 0.865 178 T HN 0.398 nan 8.240 nan 0.000 0.435 179 D N 1.304 121.655 120.400 -0.081 0.000 2.117 179 D HA 0.005 4.645 4.640 -0.000 0.000 0.197 179 D C 2.428 178.672 176.300 -0.094 0.000 0.987 179 D CA 1.227 55.181 54.000 -0.075 0.000 0.829 179 D CB -0.472 40.290 40.800 -0.063 0.000 0.961 179 D HN 0.397 nan 8.370 nan 0.000 0.460 180 A N 1.258 124.000 122.820 -0.130 0.000 1.883 180 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 180 A C 2.295 179.798 177.584 -0.135 0.000 1.186 180 A CA 0.976 52.929 52.037 -0.140 0.000 0.624 180 A CB -0.889 17.955 19.000 -0.260 0.000 0.822 180 A HN 0.291 nan 8.150 nan 0.000 0.444 181 L N -1.128 119.998 121.223 -0.161 0.000 2.046 181 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 181 L C 2.728 179.550 176.870 -0.080 0.000 1.077 181 L CA 1.925 56.693 54.840 -0.120 0.000 0.747 181 L CB -0.300 41.688 42.059 -0.117 0.000 0.896 181 L HN 0.459 nan 8.230 nan 0.000 0.432 182 R N 0.018 120.474 120.500 -0.074 0.000 2.066 182 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 182 R C 2.319 178.585 176.300 -0.056 0.000 1.131 182 R CA 1.757 57.823 56.100 -0.057 0.000 0.955 182 R CB -0.279 29.989 30.300 -0.052 0.000 0.851 182 R HN 0.385 nan 8.270 nan 0.000 0.432 183 I N 0.561 121.094 120.570 -0.062 0.000 2.151 183 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 183 I C 2.505 178.580 176.117 -0.069 0.000 1.080 183 I CA 1.595 62.858 61.300 -0.061 0.000 1.339 183 I CB -0.403 37.566 38.000 -0.052 0.000 1.039 183 I HN 0.327 nan 8.210 nan 0.000 0.409 184 A N 0.192 122.971 122.820 -0.068 0.000 1.855 184 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 184 A C 2.405 179.956 177.584 -0.055 0.000 1.191 184 A CA 1.634 53.630 52.037 -0.069 0.000 0.613 184 A CB -0.990 17.975 19.000 -0.058 0.000 0.829 184 A HN 0.227 nan 8.150 nan 0.000 0.442 185 V N 0.025 119.912 119.914 -0.046 0.000 2.332 185 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 185 V C 3.037 179.110 176.094 -0.034 0.000 1.055 185 V CA 2.015 64.295 62.300 -0.033 0.000 1.038 185 V CB -1.244 30.561 31.823 -0.030 0.000 0.651 185 V HN 0.629 nan 8.190 nan 0.000 0.450 186 A N 0.031 122.826 122.820 -0.041 0.000 1.855 186 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 186 A C 2.464 180.022 177.584 -0.044 0.000 1.191 186 A CA 2.033 54.047 52.037 -0.039 0.000 0.613 186 A CB -0.946 18.029 19.000 -0.041 0.000 0.829 186 A HN 0.578 nan 8.150 nan 0.000 0.442 187 A N -0.856 121.927 122.820 -0.061 0.000 1.948 187 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 187 A C 2.061 179.614 177.584 -0.052 0.000 1.177 187 A CA 1.864 53.857 52.037 -0.074 0.000 0.636 187 A CB -0.550 18.375 19.000 -0.124 0.000 0.815 187 A HN 0.448 nan 8.150 nan 0.000 0.449 188 L N -0.228 120.970 121.223 -0.042 0.000 2.093 188 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 188 L C 2.557 179.417 176.870 -0.017 0.000 1.085 188 L CA 1.607 56.433 54.840 -0.024 0.000 0.755 188 L CB -0.731 41.318 42.059 -0.017 0.000 0.904 188 L HN 0.368 nan 8.230 nan 0.000 0.435 189 R N -0.354 120.135 120.500 -0.019 0.000 2.083 189 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 189 R C 1.331 177.624 176.300 -0.011 0.000 1.137 189 R CA 0.843 56.935 56.100 -0.014 0.000 0.951 189 R CB -0.829 29.461 30.300 -0.016 0.000 0.851 189 R HN 0.407 nan 8.270 nan 0.000 0.434 204 G N 0.707 109.507 108.800 -0.001 0.000 2.557 204 G HA2 0.528 4.488 3.960 -0.000 0.000 0.302 204 G HA3 0.528 4.488 3.960 -0.000 0.000 0.302 204 G C 0.902 175.803 174.900 0.002 0.000 1.311 204 G CA -0.387 44.713 45.100 -0.001 0.000 1.030 204 G HN 0.360 nan 8.290 nan 0.000 0.509 205 V N 0.776 120.691 119.914 0.002 0.000 2.453 205 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 205 V C 3.150 179.249 176.094 0.009 0.000 1.068 205 V CA 2.539 64.842 62.300 0.005 0.000 1.070 205 V CB -0.839 30.986 31.823 0.004 0.000 0.664 205 V HN 0.785 nan 8.190 nan 0.000 0.461 206 A N 0.046 122.870 122.820 0.007 0.000 2.119 206 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 206 A C 2.148 179.737 177.584 0.010 0.000 1.153 206 A CA 1.507 53.548 52.037 0.008 0.000 0.692 206 A CB -0.250 18.753 19.000 0.005 0.000 0.799 206 A HN 0.699 nan 8.150 nan 0.000 0.458 207 S N -1.675 114.031 115.700 0.010 0.000 2.730 207 S HA 0.559 5.029 4.470 -0.000 0.000 0.244 207 S C -0.063 174.548 174.600 0.018 0.000 1.022 207 S CA -0.480 57.728 58.200 0.013 0.000 1.014 207 S CB -0.219 62.986 63.200 0.010 0.000 0.963 207 S HN 0.227 nan 8.310 nan 0.000 0.540 208 L N 1.627 122.862 121.223 0.020 0.000 2.362 208 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 208 L C -0.440 176.451 176.870 0.035 0.000 1.002 208 L CA -0.471 54.384 54.840 0.025 0.000 0.818 208 L CB 2.267 44.336 42.059 0.017 0.000 1.298 208 L HN 0.249 nan 8.230 nan 0.000 0.420 209 E N 2.492 122.721 120.200 0.049 0.000 2.145 209 E HA 0.569 4.919 4.350 -0.000 0.000 0.270 209 E C -1.759 174.884 176.600 0.072 0.000 0.906 209 E CA -0.529 55.910 56.400 0.065 0.000 0.761 209 E CB 1.917 31.667 29.700 0.083 0.000 1.116 209 E HN 0.306 nan 8.360 nan 0.000 0.408 210 V N 2.757 122.708 119.914 0.062 0.000 2.709 210 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 210 V C -0.614 175.504 176.094 0.041 0.000 1.062 210 V CA -0.479 61.857 62.300 0.059 0.000 0.901 210 V CB 1.582 33.419 31.823 0.022 0.000 1.003 210 V HN 0.837 nan 8.190 nan 0.000 0.425 211 A N 3.429 126.291 122.820 0.069 0.000 2.612 211 A HA 0.963 5.283 4.320 -0.000 0.000 0.293 211 A C -1.097 176.522 177.584 0.059 0.000 1.075 211 A CA -0.348 51.655 52.037 -0.057 0.000 0.680 211 A CB 2.150 21.015 19.000 -0.225 0.000 1.279 211 A HN 1.700 nan 8.150 nan 0.000 0.411 212 V N -1.311 118.565 119.914 -0.065 0.000 3.001 212 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 212 V C -0.790 175.358 176.094 0.091 0.000 1.099 212 V CA -0.901 61.447 62.300 0.079 0.000 0.989 212 V CB 1.816 33.707 31.823 0.115 0.000 1.040 212 V HN 0.818 nan 8.190 nan 0.000 0.434 213 L N 2.451 123.787 121.223 0.189 0.000 2.283 213 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 213 L C -0.687 176.250 176.870 0.112 0.000 1.033 213 L CA -0.187 54.779 54.840 0.209 0.000 0.848 213 L CB 1.018 43.226 42.059 0.249 0.000 1.226 213 L HN 0.821 nan 8.230 nan 0.000 0.429 214 D N 2.751 123.209 120.400 0.096 0.000 2.380 214 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 214 D C 0.865 177.201 176.300 0.059 0.000 1.154 214 D CA -0.137 53.904 54.000 0.068 0.000 0.859 214 D CB 1.909 42.755 40.800 0.077 0.000 1.045 214 D HN 0.536 nan 8.370 nan 0.000 0.495 215 A N 4.276 127.103 122.820 0.013 0.000 2.209 215 A HA -0.137 4.183 4.320 -0.000 0.000 0.212 215 A C 1.860 179.502 177.584 0.096 0.000 1.158 215 A CA 0.452 52.506 52.037 0.029 0.000 0.742 215 A CB -0.240 18.740 19.000 -0.034 0.000 0.790 215 A HN 0.533 nan 8.150 nan 0.000 0.472 216 N N 0.153 118.917 118.700 0.106 0.000 2.463 216 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 216 N C 0.224 175.905 175.510 0.286 0.000 1.078 216 N CA 0.157 53.322 53.050 0.191 0.000 0.902 216 N CB -0.092 38.467 38.487 0.120 0.000 0.970 216 N HN 0.254 nan 8.380 nan 0.000 0.451 217 R N 0.841 121.447 120.500 0.178 0.000 2.594 217 R HA 0.124 4.464 4.340 -0.000 0.000 0.272 217 R C -1.466 174.861 176.300 0.045 0.000 1.074 217 R CA -1.421 54.732 56.100 0.087 0.000 1.105 217 R CB -0.278 30.061 30.300 0.066 0.000 1.008 217 R HN 0.084 nan 8.270 nan 0.000 0.472 218 P HA -0.065 nan 4.420 nan 0.000 0.214 218 P C 0.935 178.195 177.300 -0.067 0.000 1.162 218 P CA 1.382 64.254 63.100 -0.380 0.000 0.879 218 P CB 0.360 31.841 31.700 -0.364 0.000 0.786 219 R N -1.848 118.639 120.500 -0.021 0.000 3.007 219 R HA 0.236 4.576 4.340 -0.000 0.000 0.162 219 R C 0.306 176.631 176.300 0.041 0.000 1.083 219 R CA -0.111 56.009 56.100 0.033 0.000 1.093 219 R CB 0.467 30.772 30.300 0.008 0.000 1.305 219 R HN -0.133 nan 8.270 nan 0.000 0.511 220 R N 1.094 121.611 120.500 0.028 0.000 2.248 220 R HA 0.251 4.591 4.340 -0.000 0.000 0.337 220 R C 0.360 176.720 176.300 0.100 0.000 1.106 220 R CA 0.171 56.304 56.100 0.055 0.000 0.959 220 R CB 1.474 31.802 30.300 0.047 0.000 1.075 220 R HN 0.369 nan 8.270 nan 0.000 0.480 221 A N 4.316 127.213 122.820 0.129 0.000 2.066 221 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 221 A C 0.567 178.266 177.584 0.192 0.000 1.157 221 A CA 0.339 52.462 52.037 0.143 0.000 0.670 221 A CB -0.033 19.047 19.000 0.133 0.000 0.804 221 A HN 0.635 nan 8.150 nan 0.000 0.453 222 F N 2.094 122.104 119.950 0.099 0.000 2.504 222 F HA 0.413 4.940 4.527 -0.000 0.000 0.369 222 F C 0.706 176.567 175.800 0.101 0.000 1.082 222 F CA -0.282 57.793 58.000 0.125 0.000 1.216 222 F CB 0.488 39.556 39.000 0.113 0.000 1.108 222 F HN 0.326 nan 8.300 nan 0.000 0.554 223 R N 5.723 125.967 120.500 -0.428 0.000 2.548 223 R HA 0.524 4.864 4.340 -0.000 0.000 0.280 223 R C -1.362 174.681 176.300 -0.428 0.000 1.061 223 R CA -1.085 54.842 56.100 -0.287 0.000 0.915 223 R CB 1.359 31.615 30.300 -0.074 0.000 1.210 223 R HN 0.599 nan 8.270 nan 0.000 0.442 224 R N 2.377 122.727 120.500 -0.251 0.000 2.539 224 R HA 0.393 4.733 4.340 -0.000 0.000 0.275 224 R C -0.195 176.064 176.300 -0.069 0.000 1.077 224 R CA -0.345 55.668 56.100 -0.145 0.000 1.097 224 R CB 0.856 31.160 30.300 0.006 0.000 1.018 224 R HN 0.525 nan 8.270 nan 0.000 0.483 225 I N 2.256 122.799 120.570 -0.044 0.000 2.390 225 I HA 0.212 4.382 4.170 -0.000 0.000 0.283 225 I C 0.070 176.185 176.117 -0.003 0.000 1.016 225 I CA -0.412 60.875 61.300 -0.022 0.000 1.151 225 I CB 1.633 39.617 38.000 -0.027 0.000 1.293 225 I HN 0.704 nan 8.210 nan 0.000 0.458 226 T N 1.349 115.906 114.554 0.004 0.000 2.887 226 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 226 T C 0.595 175.300 174.700 0.009 0.000 1.087 226 T CA -0.044 62.063 62.100 0.012 0.000 1.009 226 T CB 1.901 70.782 68.868 0.022 0.000 1.203 226 T HN 0.884 nan 8.240 nan 0.000 0.518 227 G N 1.923 110.730 108.800 0.010 0.000 2.634 227 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.309 227 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.309 227 G C 1.351 176.253 174.900 0.004 0.000 1.265 227 G CA 2.197 47.302 45.100 0.008 0.000 0.998 227 G HN 2.043 nan 8.290 nan 0.000 0.551 228 S N 0.440 116.143 115.700 0.004 0.000 2.359 228 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 228 S C 2.747 177.347 174.600 -0.000 0.000 1.035 228 S CA 2.978 61.179 58.200 0.002 0.000 1.018 228 S CB -0.981 62.221 63.200 0.003 0.000 0.876 228 S HN 2.091 nan 8.310 nan 0.000 0.448 229 A N 2.061 124.881 122.820 0.000 0.000 1.883 229 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 229 A C 2.274 179.854 177.584 -0.007 0.000 1.186 229 A CA 1.756 53.792 52.037 -0.002 0.000 0.624 229 A CB -0.986 18.014 19.000 -0.001 0.000 0.822 229 A HN 0.529 nan 8.150 nan 0.000 0.444 230 L N -0.309 120.910 121.223 -0.006 0.000 2.083 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 230 L C 2.439 179.302 176.870 -0.011 0.000 1.083 230 L CA 2.697 57.531 54.840 -0.010 0.000 0.752 230 L CB -0.933 41.123 42.059 -0.004 0.000 0.899 230 L HN 0.554 nan 8.230 nan 0.000 0.433 231 Q N -0.553 119.243 119.800 -0.007 0.000 2.135 231 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 231 Q C 2.119 178.113 176.000 -0.010 0.000 0.981 231 Q CA 2.064 57.863 55.803 -0.007 0.000 0.856 231 Q CB -0.265 28.471 28.738 -0.004 0.000 0.902 231 Q HN 0.635 nan 8.270 nan 0.000 0.425 232 A N -0.500 122.315 122.820 -0.009 0.000 1.968 232 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 232 A C 1.782 179.356 177.584 -0.015 0.000 1.169 232 A CA 0.979 53.010 52.037 -0.010 0.000 0.638 232 A CB -0.358 18.637 19.000 -0.008 0.000 0.812 232 A HN 0.404 nan 8.150 nan 0.000 0.446 233 L N -0.580 120.631 121.223 -0.020 0.000 2.217 233 L HA 0.068 4.407 4.340 -0.000 0.000 0.211 233 L C 0.948 177.799 176.870 -0.031 0.000 1.107 233 L CA 0.658 55.481 54.840 -0.029 0.000 0.783 233 L CB -0.923 41.112 42.059 -0.039 0.000 0.919 233 L HN 0.210 nan 8.230 nan 0.000 0.442 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502