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 3i76_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRYRTLLFDV DDTILDFQAA EALALRLLFE DQNIPLTNDM KAQYKTINQG DATA SEQUENCE LWRAFEEGKM TRDEVVNTRF SALLKEYGYE ADGALLEQKY RRFLEEGHQL DATA SEQUENCE IDGAFDLISN LQQQFDLYIV TNGVSHTQYK RLRDSGLFPF FKDIFVSEDT DATA SEQUENCE GFQKPMKEYF NYVFERIPQF SAEHTLIIGD SLTADIKGGQ LAGLDTCWMN DATA SEQUENCE PDMKPNVPEI IPTYEIRKLE ELYHILNI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.454 176.600 -0.243 0.000 0.988 2 K CA 0.000 56.162 56.287 -0.208 0.000 0.838 2 K CB 0.000 32.306 32.500 -0.324 0.000 1.064 3 R N 3.201 123.630 120.500 -0.118 0.000 2.294 3 R HA 0.466 4.857 4.340 0.085 0.000 0.319 3 R C -1.306 175.023 176.300 0.049 0.000 0.984 3 R CA -0.287 55.805 56.100 -0.014 0.000 0.861 3 R CB 0.059 30.391 30.300 0.053 0.000 1.104 3 R HN 0.418 nan 8.270 nan 0.000 0.451 4 Y N 1.174 121.636 120.300 0.270 0.000 2.309 4 Y HA 0.326 4.929 4.550 0.087 0.000 0.327 4 Y C 1.635 177.766 175.900 0.385 0.000 1.172 4 Y CA -0.425 57.849 58.100 0.290 0.000 1.280 4 Y CB 1.828 40.406 38.460 0.195 0.000 1.234 4 Y HN 0.650 nan 8.280 nan 0.000 0.512 5 R N 0.211 120.993 120.500 0.470 0.000 2.250 5 R HA 0.193 4.584 4.340 0.085 0.000 0.194 5 R C -0.396 176.152 176.300 0.414 0.000 0.927 5 R CA 0.448 56.756 56.100 0.346 0.000 1.052 5 R CB 0.490 30.886 30.300 0.159 0.000 1.055 5 R HN 0.520 nan 8.270 nan 0.000 0.537 6 T N 2.029 116.821 114.554 0.397 0.000 2.879 6 T HA 0.492 4.893 4.350 0.085 0.000 0.290 6 T C -0.692 174.182 174.700 0.290 0.000 0.993 6 T CA -0.520 61.812 62.100 0.388 0.000 0.975 6 T CB 2.065 71.159 68.868 0.376 0.000 0.981 6 T HN -0.036 nan 8.240 nan 0.000 0.439 7 L N 3.988 125.383 121.223 0.287 0.000 2.325 7 L HA 0.567 4.958 4.340 0.085 0.000 0.281 7 L C -0.618 176.406 176.870 0.257 0.000 1.004 7 L CA -0.929 53.972 54.840 0.100 0.000 0.823 7 L CB 1.400 43.463 42.059 0.007 0.000 1.236 7 L HN 0.398 nan 8.230 nan 0.000 0.415 8 L N 3.650 124.954 121.223 0.135 0.000 2.272 8 L HA 0.481 4.872 4.340 0.085 0.000 0.289 8 L C -0.861 176.046 176.870 0.061 0.000 1.032 8 L CA -0.208 54.795 54.840 0.272 0.000 0.810 8 L CB 1.008 43.264 42.059 0.329 0.000 1.205 8 L HN 0.396 nan 8.230 nan 0.000 0.422 9 F N 1.154 121.241 119.950 0.228 0.000 2.444 9 F HA 0.235 4.812 4.527 0.083 0.000 0.342 9 F C 0.637 176.482 175.800 0.076 0.000 1.121 9 F CA -0.618 57.468 58.000 0.143 0.000 0.997 9 F CB 1.498 40.602 39.000 0.174 0.000 1.130 9 F HN 0.456 nan 8.300 nan 0.000 0.454 10 D N 1.771 122.299 120.400 0.214 0.000 2.378 10 D HA 0.122 4.813 4.640 0.085 0.000 0.238 10 D C 0.607 176.975 176.300 0.113 0.000 1.180 10 D CA 0.124 54.198 54.000 0.124 0.000 0.895 10 D CB 1.232 42.084 40.800 0.085 0.000 1.192 10 D HN 0.242 nan 8.370 nan 0.000 0.438 11 V N 1.099 121.026 119.914 0.021 0.000 2.398 11 V HA 0.025 4.196 4.120 0.085 0.000 0.236 11 V C 0.323 176.434 176.094 0.029 0.000 1.054 11 V CA 0.735 63.038 62.300 0.004 0.000 1.060 11 V CB -0.336 31.456 31.823 -0.051 0.000 0.707 11 V HN 0.595 nan 8.190 nan 0.000 0.480 12 D N 1.699 122.086 120.400 -0.021 0.000 2.358 12 D HA 0.150 4.841 4.640 0.085 0.000 0.258 12 D C -0.060 176.253 176.300 0.021 0.000 1.223 12 D CA 0.456 54.450 54.000 -0.009 0.000 0.886 12 D CB 0.782 41.440 40.800 -0.236 0.000 1.120 12 D HN 0.333 nan 8.370 nan 0.000 0.482 13 D N 1.639 122.106 120.400 0.111 0.000 2.981 13 D HA -0.145 4.546 4.640 0.085 0.000 0.223 13 D C 0.791 177.141 176.300 0.084 0.000 1.151 13 D CA 1.111 55.175 54.000 0.106 0.000 0.827 13 D CB -1.125 39.740 40.800 0.108 0.000 1.101 13 D HN 0.397 nan 8.370 nan 0.000 0.426 14 T N -1.228 113.382 114.554 0.094 0.000 3.221 14 T HA 0.228 4.629 4.350 0.085 0.000 0.250 14 T C 1.914 176.687 174.700 0.123 0.000 0.988 14 T CA 0.551 62.724 62.100 0.121 0.000 1.163 14 T CB 0.481 69.445 68.868 0.161 0.000 1.098 14 T HN 0.385 nan 8.240 nan 0.000 0.422 15 I N -1.482 119.153 120.570 0.109 0.000 4.032 15 I HA 0.467 4.688 4.170 0.085 0.000 0.313 15 I C -0.159 176.005 176.117 0.078 0.000 1.272 15 I CA -0.088 61.254 61.300 0.069 0.000 1.307 15 I CB 0.353 38.362 38.000 0.017 0.000 1.155 15 I HN 0.003 nan 8.210 nan 0.000 0.431 16 L N 2.489 123.767 121.223 0.092 0.000 2.322 16 L HA 0.397 4.788 4.340 0.085 0.000 0.279 16 L C -0.662 176.285 176.870 0.128 0.000 1.036 16 L CA -0.537 54.371 54.840 0.113 0.000 0.807 16 L CB 1.509 43.643 42.059 0.124 0.000 1.226 16 L HN 0.038 nan 8.230 nan 0.000 0.433 17 D N 1.795 122.261 120.400 0.110 0.000 2.435 17 D HA -0.017 4.674 4.640 0.085 0.000 0.230 17 D C 0.568 176.940 176.300 0.121 0.000 1.215 17 D CA 0.024 54.085 54.000 0.101 0.000 0.947 17 D CB 0.366 41.198 40.800 0.053 0.000 1.048 17 D HN 0.357 nan 8.370 nan 0.000 0.512 18 F N 2.838 122.810 119.950 0.037 0.000 2.259 18 F HA -0.128 4.424 4.527 0.042 0.000 0.298 18 F C 1.954 177.793 175.800 0.066 0.000 1.088 18 F CA 0.925 58.953 58.000 0.047 0.000 1.358 18 F CB 0.328 39.355 39.000 0.045 0.000 1.040 18 F HN 0.296 nan 8.300 nan 0.000 0.505 19 Q N 0.548 120.402 119.800 0.091 0.000 2.135 19 Q HA -0.178 4.213 4.340 0.085 0.000 0.204 19 Q C 2.489 178.444 176.000 -0.074 0.000 0.981 19 Q CA 1.536 57.349 55.803 0.018 0.000 0.856 19 Q CB -1.094 27.690 28.738 0.076 0.000 0.902 19 Q HN 0.537 nan 8.270 nan 0.000 0.425 20 A N 0.749 123.529 122.820 -0.067 0.000 1.897 20 A HA 0.034 4.405 4.320 0.085 0.000 0.215 20 A C 2.313 179.812 177.584 -0.141 0.000 1.181 20 A CA 1.651 53.639 52.037 -0.081 0.000 0.620 20 A CB -0.567 18.403 19.000 -0.051 0.000 0.821 20 A HN 0.349 nan 8.150 nan 0.000 0.443 21 A N -0.281 122.415 122.820 -0.206 0.000 1.898 21 A HA -0.143 4.228 4.320 0.085 0.000 0.216 21 A C 2.013 179.395 177.584 -0.337 0.000 1.181 21 A CA 1.705 53.590 52.037 -0.253 0.000 0.620 21 A CB -0.554 18.307 19.000 -0.232 0.000 0.819 21 A HN 0.653 nan 8.150 nan 0.000 0.442 22 E N 0.043 119.922 120.200 -0.535 0.000 2.058 22 E HA -0.190 4.211 4.350 0.085 0.000 0.194 22 E C 2.128 178.692 176.600 -0.060 0.000 0.997 22 E CA 1.256 57.484 56.400 -0.287 0.000 0.801 22 E CB -0.280 29.256 29.700 -0.274 0.000 0.746 22 E HN 0.528 nan 8.360 nan 0.000 0.450 23 A N 0.968 123.736 122.820 -0.086 0.000 1.902 23 A HA -0.180 4.191 4.320 0.085 0.000 0.217 23 A C 2.136 179.678 177.584 -0.070 0.000 1.181 23 A CA 1.460 53.464 52.037 -0.057 0.000 0.623 23 A CB -0.684 18.282 19.000 -0.056 0.000 0.818 23 A HN 0.398 nan 8.150 nan 0.000 0.443 24 L N -0.260 120.907 121.223 -0.092 0.000 2.005 24 L HA -0.006 4.385 4.340 0.085 0.000 0.207 24 L C 2.660 179.470 176.870 -0.099 0.000 1.072 24 L CA 2.379 57.157 54.840 -0.102 0.000 0.744 24 L CB -0.965 41.027 42.059 -0.112 0.000 0.895 24 L HN 0.317 nan 8.230 nan 0.000 0.433 25 A N -0.593 122.183 122.820 -0.074 0.000 1.933 25 A HA -0.148 4.223 4.320 0.085 0.000 0.218 25 A C 2.283 179.951 177.584 0.140 0.000 1.175 25 A CA 1.881 53.904 52.037 -0.023 0.000 0.628 25 A CB -0.888 17.976 19.000 -0.226 0.000 0.814 25 A HN 0.527 nan 8.150 nan 0.000 0.444 26 L N -1.045 120.298 121.223 0.201 0.000 1.994 26 L HA -0.220 4.171 4.340 0.085 0.000 0.208 26 L C 2.794 179.695 176.870 0.052 0.000 1.071 26 L CA 1.952 56.877 54.840 0.141 0.000 0.745 26 L CB -0.493 41.548 42.059 -0.030 0.000 0.892 26 L HN 0.501 nan 8.230 nan 0.000 0.431 27 R N 0.555 121.016 120.500 -0.064 0.000 2.096 27 R HA -0.212 4.179 4.340 0.085 0.000 0.240 27 R C 2.298 178.512 176.300 -0.143 0.000 1.139 27 R CA 1.687 57.725 56.100 -0.103 0.000 0.952 27 R CB -0.342 29.884 30.300 -0.124 0.000 0.854 27 R HN 0.305 nan 8.270 nan 0.000 0.436 28 L N 0.508 121.557 121.223 -0.291 0.000 2.083 28 L HA -0.172 4.219 4.340 0.085 0.000 0.209 28 L C 2.507 178.951 176.870 -0.710 0.000 1.083 28 L CA 0.603 55.049 54.840 -0.657 0.000 0.752 28 L CB -0.460 40.916 42.059 -1.138 0.000 0.899 28 L HN 0.293 nan 8.230 nan 0.000 0.433 29 L N -0.752 120.278 121.223 -0.323 0.000 2.027 29 L HA -0.168 4.223 4.340 0.085 0.000 0.206 29 L C 2.257 179.029 176.870 -0.163 0.000 1.074 29 L CA 1.847 56.632 54.840 -0.092 0.000 0.745 29 L CB -0.461 41.570 42.059 -0.047 0.000 0.898 29 L HN -0.019 nan 8.230 nan 0.000 0.433 30 F N 0.201 120.023 119.950 -0.212 0.000 2.259 30 F HA -0.093 4.482 4.527 0.079 0.000 0.298 30 F C 2.426 178.127 175.800 -0.165 0.000 1.088 30 F CA 1.316 59.201 58.000 -0.192 0.000 1.358 30 F CB -0.453 38.432 39.000 -0.191 0.000 1.040 30 F HN 0.175 nan 8.300 nan 0.000 0.505 31 E N -0.127 120.065 120.200 -0.013 0.000 2.051 31 E HA -0.259 4.142 4.350 0.085 0.000 0.192 31 E C 2.075 178.632 176.600 -0.072 0.000 0.991 31 E CA 1.407 57.770 56.400 -0.063 0.000 0.799 31 E CB -0.326 29.307 29.700 -0.112 0.000 0.748 31 E HN 0.376 nan 8.360 nan 0.000 0.449 32 D N 0.375 120.718 120.400 -0.096 0.000 2.123 32 D HA -0.190 4.501 4.640 0.085 0.000 0.196 32 D C 1.580 177.851 176.300 -0.048 0.000 0.992 32 D CA 0.999 54.984 54.000 -0.025 0.000 0.833 32 D CB 0.207 41.066 40.800 0.098 0.000 0.954 32 D HN 0.105 nan 8.370 nan 0.000 0.455 33 Q N 0.316 120.046 119.800 -0.117 0.000 2.403 33 Q HA 0.026 4.417 4.340 0.085 0.000 0.203 33 Q C 0.079 176.010 176.000 -0.115 0.000 0.932 33 Q CA -0.006 55.705 55.803 -0.153 0.000 0.945 33 Q CB -0.068 28.485 28.738 -0.309 0.000 1.045 33 Q HN 0.365 nan 8.270 nan 0.000 0.511 34 N N 0.700 119.357 118.700 -0.072 0.000 2.725 34 N HA -0.208 4.583 4.740 0.085 0.000 0.251 34 N C -0.814 174.680 175.510 -0.026 0.000 1.031 34 N CA 0.739 53.770 53.050 -0.031 0.000 0.720 34 N CB -1.477 37.005 38.487 -0.009 0.000 0.930 34 N HN 0.339 nan 8.380 nan 0.000 0.543 35 I N 0.586 121.126 120.570 -0.050 0.000 2.389 35 I HA 0.293 4.514 4.170 0.085 0.000 0.288 35 I C -2.099 174.085 176.117 0.111 0.000 0.999 35 I CA -1.982 59.291 61.300 -0.046 0.000 1.129 35 I CB 1.869 39.682 38.000 -0.312 0.000 1.288 35 I HN -0.271 nan 8.210 nan 0.000 0.444 36 P HA 0.040 nan 4.420 nan 0.000 0.264 36 P C -0.821 176.458 177.300 -0.034 0.000 1.193 36 P CA -0.181 62.940 63.100 0.036 0.000 0.763 36 P CB 0.517 32.242 31.700 0.041 0.000 0.810 37 L N 4.817 125.936 121.223 -0.173 0.000 2.280 37 L HA 0.435 4.826 4.340 0.085 0.000 0.287 37 L C 0.226 176.912 176.870 -0.306 0.000 1.023 37 L CA 0.008 54.572 54.840 -0.460 0.000 0.819 37 L CB 0.619 42.250 42.059 -0.713 0.000 1.212 37 L HN 0.404 nan 8.230 nan 0.000 0.420 38 T N 0.411 114.790 114.554 -0.292 0.000 2.927 38 T HA 0.279 4.680 4.350 0.085 0.000 0.281 38 T C 0.940 175.539 174.700 -0.168 0.000 0.998 38 T CA -0.327 61.665 62.100 -0.180 0.000 1.019 38 T CB 1.004 69.798 68.868 -0.124 0.000 1.061 38 T HN 0.595 nan 8.240 nan 0.000 0.518 39 N N 0.543 119.183 118.700 -0.099 0.000 2.104 39 N HA -0.184 4.607 4.740 0.085 0.000 0.190 39 N C 1.507 176.991 175.510 -0.044 0.000 1.024 39 N CA 1.923 54.932 53.050 -0.068 0.000 0.853 39 N CB -0.463 38.001 38.487 -0.038 0.000 1.008 39 N HN 0.861 nan 8.380 nan 0.000 0.424 40 D N -0.455 119.932 120.400 -0.022 0.000 2.123 40 D HA -0.169 4.522 4.640 0.085 0.000 0.196 40 D C 1.948 178.260 176.300 0.020 0.000 0.992 40 D CA 1.392 55.410 54.000 0.030 0.000 0.833 40 D CB -0.078 40.772 40.800 0.084 0.000 0.954 40 D HN 0.347 nan 8.370 nan 0.000 0.455 41 M N -0.208 119.321 119.600 -0.118 0.000 2.117 41 M HA -0.130 4.401 4.480 0.085 0.000 0.262 41 M C 2.188 178.446 176.300 -0.070 0.000 1.065 41 M CA 1.351 56.520 55.300 -0.219 0.000 1.114 41 M CB -0.114 32.171 32.600 -0.525 0.000 1.361 41 M HN -0.030 nan 8.290 nan 0.000 0.408 42 K N 0.280 120.621 120.400 -0.098 0.000 2.032 42 K HA -0.124 4.247 4.320 0.085 0.000 0.209 42 K C 2.146 178.805 176.600 0.097 0.000 1.048 42 K CA 1.579 57.863 56.287 -0.005 0.000 0.927 42 K CB -0.379 32.089 32.500 -0.054 0.000 0.712 42 K HN 0.324 nan 8.250 nan 0.000 0.441 43 A N 1.470 124.329 122.820 0.064 0.000 1.933 43 A HA -0.192 4.179 4.320 0.085 0.000 0.218 43 A C 2.088 179.729 177.584 0.095 0.000 1.175 43 A CA 1.333 53.415 52.037 0.076 0.000 0.628 43 A CB -0.276 18.759 19.000 0.057 0.000 0.814 43 A HN 0.211 nan 8.150 nan 0.000 0.444 44 Q N -1.667 118.208 119.800 0.125 0.000 2.123 44 Q HA -0.129 4.262 4.340 0.085 0.000 0.199 44 Q C 1.888 177.966 176.000 0.129 0.000 0.966 44 Q CA 1.581 57.469 55.803 0.141 0.000 0.845 44 Q CB -0.760 28.118 28.738 0.232 0.000 0.907 44 Q HN 0.855 nan 8.270 nan 0.000 0.439 45 Y N 2.086 122.417 120.300 0.052 0.000 2.128 45 Y HA -0.269 4.329 4.550 0.079 0.000 0.284 45 Y C 2.015 177.928 175.900 0.023 0.000 1.154 45 Y CA 1.828 59.943 58.100 0.025 0.000 1.149 45 Y CB -0.020 38.456 38.460 0.027 0.000 0.976 45 Y HN -0.084 nan 8.280 nan 0.000 0.505 46 K N -0.142 120.258 120.400 0.000 0.000 2.044 46 K HA -0.149 4.222 4.320 0.085 0.000 0.210 46 K C 2.141 178.675 176.600 -0.110 0.000 1.049 46 K CA 2.341 58.588 56.287 -0.068 0.000 0.927 46 K CB -1.011 31.532 32.500 0.071 0.000 0.713 46 K HN 0.379 nan 8.250 nan 0.000 0.443 47 T N 0.834 115.360 114.554 -0.046 0.000 2.746 47 T HA -0.043 4.358 4.350 0.085 0.000 0.267 47 T C 1.888 176.547 174.700 -0.070 0.000 1.039 47 T CA 1.263 63.346 62.100 -0.028 0.000 1.142 47 T CB -0.204 68.668 68.868 0.007 0.000 0.866 47 T HN 0.094 nan 8.240 nan 0.000 0.444 48 I N 1.359 121.859 120.570 -0.117 0.000 2.163 48 I HA -0.165 4.056 4.170 0.085 0.000 0.240 48 I C 2.620 178.600 176.117 -0.230 0.000 1.081 48 I CA 1.105 62.317 61.300 -0.146 0.000 1.353 48 I CB -0.372 37.553 38.000 -0.124 0.000 1.054 48 I HN 0.198 nan 8.210 nan 0.000 0.407 49 N N 0.928 119.384 118.700 -0.407 0.000 2.036 49 N HA -0.256 4.535 4.740 0.085 0.000 0.195 49 N C 1.889 177.360 175.510 -0.065 0.000 1.037 49 N CA 1.800 54.619 53.050 -0.386 0.000 0.855 49 N CB -0.104 38.004 38.487 -0.632 0.000 1.033 49 N HN 0.289 nan 8.380 nan 0.000 0.423 50 Q N -0.838 118.966 119.800 0.007 0.000 2.096 50 Q HA -0.060 4.331 4.340 0.085 0.000 0.204 50 Q C 2.132 178.189 176.000 0.096 0.000 0.982 50 Q CA 1.547 57.425 55.803 0.124 0.000 0.850 50 Q CB -0.531 28.250 28.738 0.071 0.000 0.901 50 Q HN 0.543 nan 8.270 nan 0.000 0.422 51 G N 0.807 109.613 108.800 0.010 0.000 2.476 51 G HA2 -0.264 3.747 3.960 0.085 0.000 0.218 51 G HA3 -0.264 3.747 3.960 0.085 0.000 0.218 51 G C 1.360 176.253 174.900 -0.013 0.000 1.164 51 G CA 0.858 45.957 45.100 -0.001 0.000 0.768 51 G HN 0.196 nan 8.290 nan 0.000 0.560 52 L N -1.341 119.822 121.223 -0.099 0.000 2.017 52 L HA -0.050 4.341 4.340 0.085 0.000 0.208 52 L C 2.795 179.588 176.870 -0.129 0.000 1.073 52 L CA 1.158 55.889 54.840 -0.182 0.000 0.745 52 L CB -0.451 41.391 42.059 -0.360 0.000 0.894 52 L HN 0.347 nan 8.230 nan 0.000 0.432 53 W N -0.160 121.140 121.300 0.000 0.000 2.342 53 W HA -0.184 4.513 4.660 0.061 0.000 0.297 53 W C 2.890 179.477 176.519 0.114 0.000 1.213 53 W CA 0.698 58.075 57.345 0.052 0.000 1.251 53 W CB -0.190 29.270 29.460 0.000 0.000 1.136 53 W HN 0.035 nan 8.180 nan 0.000 0.526 54 R N 0.441 121.100 120.500 0.265 0.000 2.081 54 R HA -0.160 4.231 4.340 0.085 0.000 0.235 54 R C 2.276 178.652 176.300 0.126 0.000 1.131 54 R CA 1.623 57.824 56.100 0.168 0.000 0.960 54 R CB -0.647 29.715 30.300 0.102 0.000 0.856 54 R HN 0.177 nan 8.270 nan 0.000 0.436 55 A N 0.448 123.326 122.820 0.097 0.000 1.908 55 A HA -0.218 4.153 4.320 0.085 0.000 0.218 55 A C 1.954 179.594 177.584 0.094 0.000 1.181 55 A CA 1.330 53.404 52.037 0.062 0.000 0.627 55 A CB -0.771 18.244 19.000 0.025 0.000 0.818 55 A HN 0.485 nan 8.150 nan 0.000 0.445 56 F N 0.988 120.948 119.950 0.016 0.000 2.095 56 F HA -0.187 4.400 4.527 0.100 0.000 0.298 56 F C 2.172 178.018 175.800 0.077 0.000 1.104 56 F CA 2.281 60.312 58.000 0.052 0.000 1.232 56 F CB -0.366 38.705 39.000 0.118 0.000 0.987 56 F HN 0.371 nan 8.300 nan 0.000 0.475 57 E N -0.261 120.022 120.200 0.138 0.000 2.209 57 E HA -0.225 4.176 4.350 0.085 0.000 0.196 57 E C 1.533 178.078 176.600 -0.092 0.000 0.993 57 E CA 1.506 57.910 56.400 0.007 0.000 0.819 57 E CB -0.222 29.541 29.700 0.105 0.000 0.745 57 E HN 0.623 nan 8.360 nan 0.000 0.477 58 E N -0.740 119.421 120.200 -0.064 0.000 2.463 58 E HA 0.118 4.519 4.350 0.085 0.000 0.193 58 E C 0.595 177.142 176.600 -0.089 0.000 1.041 58 E CA 0.210 56.574 56.400 -0.061 0.000 0.879 58 E CB 0.888 30.575 29.700 -0.023 0.000 0.997 58 E HN 0.298 nan 8.360 nan 0.000 0.478 59 G N 2.421 111.128 108.800 -0.156 0.000 2.176 59 G HA2 -0.273 3.738 3.960 0.085 0.000 0.252 59 G HA3 -0.273 3.738 3.960 0.085 0.000 0.252 59 G C 0.816 175.662 174.900 -0.090 0.000 1.024 59 G CA 0.247 45.251 45.100 -0.160 0.000 0.755 59 G HN 0.082 nan 8.290 nan 0.000 0.507 60 K N -1.164 119.200 120.400 -0.059 0.000 2.355 60 K HA 0.403 4.774 4.320 0.085 0.000 0.198 60 K C 0.875 177.472 176.600 -0.004 0.000 1.039 60 K CA 0.431 56.703 56.287 -0.025 0.000 1.075 60 K CB 0.647 33.138 32.500 -0.015 0.000 0.870 60 K HN 0.661 nan 8.250 nan 0.000 0.540 61 M N 0.688 120.298 119.600 0.017 0.000 2.414 61 M HA 0.125 4.656 4.480 0.085 0.000 0.287 61 M C -1.110 175.284 176.300 0.156 0.000 1.181 61 M CA -0.382 54.954 55.300 0.060 0.000 0.933 61 M CB 2.161 34.792 32.600 0.052 0.000 1.732 61 M HN 0.037 nan 8.290 nan 0.000 0.486 62 T N 0.836 115.476 114.554 0.143 0.000 2.899 62 T HA 0.488 4.889 4.350 0.085 0.000 0.295 62 T C 1.175 175.997 174.700 0.202 0.000 1.033 62 T CA 0.335 62.571 62.100 0.226 0.000 1.084 62 T CB 1.342 70.277 68.868 0.113 0.000 0.979 62 T HN 0.971 nan 8.240 nan 0.000 0.532 63 R N 1.531 122.141 120.500 0.183 0.000 2.105 63 R HA -0.111 4.280 4.340 0.085 0.000 0.239 63 R C 1.855 178.044 176.300 -0.184 0.000 1.135 63 R CA 2.217 58.153 56.100 -0.274 0.000 0.967 63 R CB -1.859 28.250 30.300 -0.317 0.000 0.861 63 R HN 0.877 nan 8.270 nan 0.000 0.442 64 D N -0.115 120.251 120.400 -0.056 0.000 2.144 64 D HA -0.155 4.536 4.640 0.085 0.000 0.199 64 D C 1.877 178.133 176.300 -0.072 0.000 0.984 64 D CA 1.576 55.548 54.000 -0.046 0.000 0.834 64 D CB -0.295 40.501 40.800 -0.006 0.000 0.955 64 D HN 0.758 nan 8.370 nan 0.000 0.465 65 E N 0.385 120.545 120.200 -0.067 0.000 2.077 65 E HA -0.135 4.266 4.350 0.085 0.000 0.193 65 E C 2.113 178.612 176.600 -0.169 0.000 0.989 65 E CA 0.733 57.084 56.400 -0.082 0.000 0.800 65 E CB 0.164 29.835 29.700 -0.049 0.000 0.746 65 E HN -0.027 nan 8.360 nan 0.000 0.452 66 V N 1.207 120.951 119.914 -0.283 0.000 2.250 66 V HA -0.310 3.861 4.120 0.085 0.000 0.250 66 V C 2.605 178.423 176.094 -0.461 0.000 1.060 66 V CA 2.077 64.064 62.300 -0.522 0.000 1.030 66 V CB -0.752 30.448 31.823 -1.039 0.000 0.643 66 V HN 0.505 nan 8.190 nan 0.000 0.445 67 V N -1.645 118.059 119.914 -0.350 0.000 2.649 67 V HA -0.023 4.148 4.120 0.085 0.000 0.248 67 V C 1.595 177.669 176.094 -0.034 0.000 1.054 67 V CA 2.134 64.339 62.300 -0.158 0.000 1.073 67 V CB -1.043 30.772 31.823 -0.013 0.000 0.699 67 V HN 0.599 nan 8.190 nan 0.000 0.463 68 N N 0.997 119.675 118.700 -0.037 0.000 2.398 68 N HA 0.021 4.812 4.740 0.085 0.000 0.188 68 N C 1.387 176.901 175.510 0.007 0.000 1.122 68 N CA 0.900 53.964 53.050 0.023 0.000 0.866 68 N CB 0.244 38.742 38.487 0.017 0.000 0.970 68 N HN 0.780 nan 8.380 nan 0.000 0.462 69 T N -2.088 112.433 114.554 -0.055 0.000 2.971 69 T HA 0.083 4.484 4.350 0.085 0.000 0.252 69 T C 1.758 176.407 174.700 -0.085 0.000 1.022 69 T CA -0.458 61.614 62.100 -0.047 0.000 0.980 69 T CB 0.091 68.924 68.868 -0.058 0.000 1.044 69 T HN 0.125 nan 8.240 nan 0.000 0.501 70 R N 0.561 120.941 120.500 -0.201 0.000 2.103 70 R HA -0.075 4.316 4.340 0.085 0.000 0.242 70 R C 1.540 177.696 176.300 -0.241 0.000 1.142 70 R CA 1.644 57.559 56.100 -0.308 0.000 0.960 70 R CB -1.131 28.866 30.300 -0.504 0.000 0.858 70 R HN 0.372 nan 8.270 nan 0.000 0.439 71 F N 2.306 122.298 119.950 0.069 0.000 2.234 71 F HA -0.040 4.526 4.527 0.066 0.000 0.296 71 F C 2.924 178.753 175.800 0.048 0.000 1.089 71 F CA 1.340 59.374 58.000 0.055 0.000 1.343 71 F CB -0.490 38.487 39.000 -0.037 0.000 1.040 71 F HN 0.160 nan 8.300 nan 0.000 0.498 72 S N 0.300 116.106 115.700 0.177 0.000 2.368 72 S HA -0.131 4.390 4.470 0.085 0.000 0.224 72 S C 2.280 176.947 174.600 0.111 0.000 1.029 72 S CA 0.784 59.058 58.200 0.123 0.000 0.988 72 S CB -1.065 62.184 63.200 0.082 0.000 0.838 72 S HN 0.245 nan 8.310 nan 0.000 0.462 73 A N 1.966 124.830 122.820 0.074 0.000 1.902 73 A HA 0.085 4.456 4.320 0.085 0.000 0.217 73 A C 2.234 179.888 177.584 0.117 0.000 1.181 73 A CA 1.534 53.607 52.037 0.060 0.000 0.623 73 A CB -0.890 18.114 19.000 0.007 0.000 0.818 73 A HN 0.500 nan 8.150 nan 0.000 0.443 74 L N -0.282 121.041 121.223 0.166 0.000 1.994 74 L HA -0.090 4.301 4.340 0.085 0.000 0.208 74 L C 2.262 179.364 176.870 0.387 0.000 1.071 74 L CA 1.800 56.808 54.840 0.281 0.000 0.745 74 L CB -0.469 41.798 42.059 0.346 0.000 0.892 74 L HN 0.384 nan 8.230 nan 0.000 0.431 75 L N -0.575 120.849 121.223 0.336 0.000 2.141 75 L HA -0.171 4.220 4.340 0.085 0.000 0.209 75 L C 2.536 179.642 176.870 0.394 0.000 1.094 75 L CA 1.094 56.166 54.840 0.387 0.000 0.763 75 L CB -0.528 41.668 42.059 0.227 0.000 0.908 75 L HN 0.291 nan 8.230 nan 0.000 0.437 76 K N 1.057 121.603 120.400 0.243 0.000 2.103 76 K HA -0.215 4.156 4.320 0.085 0.000 0.207 76 K C 1.731 178.386 176.600 0.092 0.000 1.048 76 K CA 1.574 57.951 56.287 0.150 0.000 0.930 76 K CB -0.093 32.461 32.500 0.090 0.000 0.716 76 K HN 0.325 nan 8.250 nan 0.000 0.444 77 E N -1.342 118.897 120.200 0.065 0.000 2.418 77 E HA -0.131 4.270 4.350 0.085 0.000 0.197 77 E C 0.402 176.745 176.600 -0.427 0.000 1.026 77 E CA 0.650 56.947 56.400 -0.172 0.000 0.862 77 E CB 0.049 29.608 29.700 -0.235 0.000 0.799 77 E HN 0.454 nan 8.360 nan 0.000 0.518 78 Y N -0.735 119.663 120.300 0.163 0.000 2.660 78 Y HA 0.283 4.884 4.550 0.086 0.000 0.254 78 Y C 1.324 177.264 175.900 0.067 0.000 1.176 78 Y CA 0.037 58.249 58.100 0.187 0.000 1.195 78 Y CB 1.399 40.070 38.460 0.351 0.000 1.190 78 Y HN 0.055 nan 8.280 nan 0.000 0.535 79 G N -0.524 108.320 108.800 0.074 0.000 2.143 79 G HA2 -0.320 3.691 3.960 0.085 0.000 0.249 79 G HA3 -0.320 3.691 3.960 0.085 0.000 0.249 79 G C -0.414 174.376 174.900 -0.184 0.000 0.981 79 G CA -0.263 44.782 45.100 -0.091 0.000 0.665 79 G HN 0.327 nan 8.290 nan 0.000 0.528 80 Y N 0.085 120.447 120.300 0.104 0.000 2.323 80 Y HA 0.644 5.247 4.550 0.089 0.000 0.331 80 Y C 0.537 176.471 175.900 0.056 0.000 1.092 80 Y CA -1.161 56.983 58.100 0.074 0.000 1.150 80 Y CB 1.406 39.912 38.460 0.078 0.000 1.200 80 Y HN 0.115 nan 8.280 nan 0.000 0.472 81 E N 1.972 122.272 120.200 0.166 0.000 2.115 81 E HA 0.685 5.086 4.350 0.085 0.000 0.282 81 E C -1.263 175.398 176.600 0.103 0.000 0.987 81 E CA -0.331 56.134 56.400 0.109 0.000 0.797 81 E CB 0.671 30.408 29.700 0.063 0.000 1.086 81 E HN 0.689 nan 8.360 nan 0.000 0.397 82 A N 3.999 126.871 122.820 0.088 0.000 2.401 82 A HA 0.409 4.780 4.320 0.085 0.000 0.310 82 A C -0.967 176.643 177.584 0.044 0.000 1.075 82 A CA -0.857 51.213 52.037 0.055 0.000 0.746 82 A CB 1.241 20.268 19.000 0.045 0.000 1.277 82 A HN 0.599 nan 8.150 nan 0.000 0.425 83 D N 2.096 122.510 120.400 0.024 0.000 2.402 83 D HA 0.298 4.989 4.640 0.085 0.000 0.235 83 D C 1.460 177.783 176.300 0.038 0.000 1.226 83 D CA 0.766 54.781 54.000 0.025 0.000 0.918 83 D CB 0.804 41.610 40.800 0.010 0.000 1.043 83 D HN 0.554 nan 8.370 nan 0.000 0.506 84 G N 3.236 112.072 108.800 0.060 0.000 2.440 84 G HA2 -0.275 3.736 3.960 0.085 0.000 0.218 84 G HA3 -0.275 3.736 3.960 0.085 0.000 0.218 84 G C 1.390 176.355 174.900 0.109 0.000 1.154 84 G CA 0.949 46.111 45.100 0.102 0.000 0.767 84 G HN 0.593 nan 8.290 nan 0.000 0.552 85 A N 0.113 122.972 122.820 0.065 0.000 1.930 85 A HA 0.160 4.531 4.320 0.085 0.000 0.217 85 A C 2.318 179.931 177.584 0.048 0.000 1.175 85 A CA 1.578 53.650 52.037 0.058 0.000 0.627 85 A CB -0.337 18.683 19.000 0.034 0.000 0.815 85 A HN 0.429 nan 8.150 nan 0.000 0.443 86 L N -0.132 121.105 121.223 0.024 0.000 2.027 86 L HA -0.035 4.356 4.340 0.085 0.000 0.206 86 L C 2.222 179.080 176.870 -0.019 0.000 1.074 86 L CA 1.533 56.371 54.840 -0.003 0.000 0.745 86 L CB -0.564 41.485 42.059 -0.016 0.000 0.898 86 L HN 0.379 nan 8.230 nan 0.000 0.433 87 L N -0.423 120.784 121.223 -0.027 0.000 2.042 87 L HA -0.215 4.176 4.340 0.085 0.000 0.210 87 L C 2.588 179.399 176.870 -0.098 0.000 1.076 87 L CA 1.704 56.465 54.840 -0.130 0.000 0.749 87 L CB -0.680 41.269 42.059 -0.184 0.000 0.893 87 L HN 0.387 nan 8.230 nan 0.000 0.432 88 E N 0.357 120.639 120.200 0.136 0.000 2.110 88 E HA -0.266 4.135 4.350 0.085 0.000 0.193 88 E C 2.120 178.835 176.600 0.191 0.000 0.988 88 E CA 1.414 57.996 56.400 0.303 0.000 0.804 88 E CB -0.104 29.789 29.700 0.322 0.000 0.745 88 E HN 0.355 nan 8.360 nan 0.000 0.458 89 Q N -0.127 119.721 119.800 0.079 0.000 2.084 89 Q HA -0.176 4.215 4.340 0.085 0.000 0.202 89 Q C 1.998 177.971 176.000 -0.045 0.000 0.978 89 Q CA 1.837 57.652 55.803 0.020 0.000 0.844 89 Q CB 0.011 28.741 28.738 -0.014 0.000 0.898 89 Q HN 0.215 nan 8.270 nan 0.000 0.426 90 K N -0.737 119.613 120.400 -0.082 0.000 2.057 90 K HA -0.178 4.193 4.320 0.085 0.000 0.206 90 K C 1.937 178.417 176.600 -0.201 0.000 1.050 90 K CA 1.235 57.386 56.287 -0.227 0.000 0.935 90 K CB -0.290 32.122 32.500 -0.146 0.000 0.715 90 K HN 0.213 nan 8.250 nan 0.000 0.439 91 Y N 1.877 122.114 120.300 -0.105 0.000 2.165 91 Y HA -0.247 4.392 4.550 0.149 0.000 0.286 91 Y C 2.348 178.308 175.900 0.098 0.000 1.155 91 Y CA 1.564 59.688 58.100 0.040 0.000 1.164 91 Y CB -0.080 38.374 38.460 -0.011 0.000 0.978 91 Y HN -0.139 nan 8.280 nan 0.000 0.513 92 R N 0.685 121.229 120.500 0.072 0.000 2.092 92 R HA -0.086 4.305 4.340 0.085 0.000 0.231 92 R C 2.464 178.732 176.300 -0.054 0.000 1.119 92 R CA 1.520 57.632 56.100 0.019 0.000 0.970 92 R CB -0.498 29.865 30.300 0.105 0.000 0.864 92 R HN 0.276 nan 8.270 nan 0.000 0.440 93 R N -1.041 119.374 120.500 -0.141 0.000 2.073 93 R HA -0.109 4.282 4.340 0.085 0.000 0.234 93 R C 1.902 178.091 176.300 -0.184 0.000 1.134 93 R CA 1.763 57.738 56.100 -0.208 0.000 0.952 93 R CB -0.323 29.733 30.300 -0.407 0.000 0.850 93 R HN 0.222 nan 8.270 nan 0.000 0.433 94 F N 0.788 120.693 119.950 -0.076 0.000 2.234 94 F HA -0.097 4.490 4.527 0.101 0.000 0.299 94 F C 2.184 177.894 175.800 -0.150 0.000 1.087 94 F CA 0.691 58.630 58.000 -0.101 0.000 1.340 94 F CB -0.567 38.371 39.000 -0.102 0.000 1.031 94 F HN -0.004 nan 8.300 nan 0.000 0.500 95 L N -0.128 121.046 121.223 -0.081 0.000 2.127 95 L HA -0.227 4.164 4.340 0.085 0.000 0.211 95 L C 2.147 179.015 176.870 -0.004 0.000 1.089 95 L CA 1.314 56.081 54.840 -0.122 0.000 0.757 95 L CB -0.598 41.370 42.059 -0.151 0.000 0.899 95 L HN 0.192 nan 8.230 nan 0.000 0.434 96 E N -0.337 119.881 120.200 0.030 0.000 2.267 96 E HA -0.280 4.121 4.350 0.085 0.000 0.197 96 E C 1.832 178.483 176.600 0.086 0.000 0.998 96 E CA 0.922 57.356 56.400 0.057 0.000 0.830 96 E CB 0.029 29.769 29.700 0.067 0.000 0.751 96 E HN 0.395 nan 8.360 nan 0.000 0.491 97 E N 0.312 120.560 120.200 0.080 0.000 2.274 97 E HA -0.020 4.381 4.350 0.085 0.000 0.194 97 E C 0.539 177.147 176.600 0.014 0.000 0.996 97 E CA 0.510 56.959 56.400 0.081 0.000 0.840 97 E CB 0.223 29.964 29.700 0.069 0.000 0.772 97 E HN 0.161 nan 8.360 nan 0.000 0.491 98 G N 0.020 108.811 108.800 -0.015 0.000 2.327 98 G HA2 0.170 4.181 3.960 0.085 0.000 0.302 98 G HA3 0.170 4.181 3.960 0.085 0.000 0.302 98 G C -0.221 174.680 174.900 0.000 0.000 1.113 98 G CA -0.318 44.727 45.100 -0.092 0.000 0.921 98 G HN 0.449 nan 8.290 nan 0.000 0.425 99 H N 0.983 120.067 119.070 0.024 0.000 2.665 99 H HA 0.214 4.815 4.556 0.076 0.000 0.248 99 H C -0.327 175.031 175.328 0.051 0.000 1.175 99 H CA -0.517 55.557 56.048 0.045 0.000 0.952 99 H CB 0.094 29.885 29.762 0.047 0.000 1.883 99 H HN 0.414 nan 8.280 nan 0.000 0.623 100 Q N 1.834 121.618 119.800 -0.026 0.000 2.361 100 Q HA 0.332 4.723 4.340 0.085 0.000 0.276 100 Q C -0.291 175.754 176.000 0.076 0.000 1.022 100 Q CA 0.218 56.024 55.803 0.004 0.000 0.898 100 Q CB 1.313 30.025 28.738 -0.043 0.000 1.246 100 Q HN 0.380 nan 8.270 nan 0.000 0.410 101 L N 1.968 123.242 121.223 0.085 0.000 2.344 101 L HA 0.404 4.795 4.340 0.085 0.000 0.272 101 L C -0.079 176.835 176.870 0.073 0.000 1.035 101 L CA -0.933 53.967 54.840 0.100 0.000 0.807 101 L CB 0.834 42.970 42.059 0.129 0.000 1.237 101 L HN 0.518 nan 8.230 nan 0.000 0.442 102 I N 1.110 121.723 120.570 0.072 0.000 2.754 102 I HA -0.058 4.163 4.170 0.085 0.000 0.285 102 I C 0.385 176.531 176.117 0.048 0.000 1.166 102 I CA 0.079 61.412 61.300 0.055 0.000 1.417 102 I CB 0.518 38.550 38.000 0.054 0.000 1.382 102 I HN 0.651 nan 8.210 nan 0.000 0.588 103 D N 4.184 124.606 120.400 0.035 0.000 2.581 103 D HA 0.150 4.841 4.640 0.085 0.000 0.238 103 D C 1.155 177.475 176.300 0.033 0.000 1.145 103 D CA 1.493 55.512 54.000 0.032 0.000 0.866 103 D CB 0.327 41.139 40.800 0.021 0.000 1.151 103 D HN 0.822 nan 8.370 nan 0.000 0.500 104 G N 2.645 111.473 108.800 0.046 0.000 2.184 104 G HA2 -0.332 3.679 3.960 0.085 0.000 0.264 104 G HA3 -0.332 3.679 3.960 0.085 0.000 0.264 104 G C 1.168 176.088 174.900 0.033 0.000 0.975 104 G CA 0.670 45.800 45.100 0.050 0.000 0.642 104 G HN 0.915 nan 8.290 nan 0.000 0.536 105 A N -0.230 122.611 122.820 0.035 0.000 1.877 105 A HA 0.261 4.632 4.320 0.085 0.000 0.216 105 A C 1.975 179.539 177.584 -0.033 0.000 1.186 105 A CA 2.101 54.131 52.037 -0.012 0.000 0.620 105 A CB -0.469 18.542 19.000 0.017 0.000 0.822 105 A HN 1.126 nan 8.150 nan 0.000 0.443 106 F N 1.110 121.017 119.950 -0.072 0.000 2.095 106 F HA -0.218 4.358 4.527 0.082 0.000 0.298 106 F C 1.839 177.527 175.800 -0.187 0.000 1.104 106 F CA 2.276 60.214 58.000 -0.104 0.000 1.232 106 F CB -0.104 38.886 39.000 -0.018 0.000 0.987 106 F HN 0.239 nan 8.300 nan 0.000 0.475 107 D N 0.258 120.746 120.400 0.147 0.000 2.144 107 D HA -0.160 4.531 4.640 0.085 0.000 0.200 107 D C 2.169 178.450 176.300 -0.032 0.000 0.978 107 D CA 1.237 55.279 54.000 0.071 0.000 0.833 107 D CB -0.663 40.223 40.800 0.143 0.000 0.961 107 D HN 0.339 nan 8.370 nan 0.000 0.470 108 L N 0.565 121.756 121.223 -0.054 0.000 1.989 108 L HA -0.160 4.231 4.340 0.085 0.000 0.211 108 L C 2.008 178.731 176.870 -0.245 0.000 1.071 108 L CA 1.450 56.219 54.840 -0.119 0.000 0.749 108 L CB -0.309 41.617 42.059 -0.220 0.000 0.890 108 L HN -0.049 nan 8.230 nan 0.000 0.431 109 I N -0.793 119.515 120.570 -0.437 0.000 2.315 109 I HA -0.239 3.982 4.170 0.085 0.000 0.248 109 I C 2.724 178.343 176.117 -0.830 0.000 1.117 109 I CA 1.680 62.589 61.300 -0.653 0.000 1.404 109 I CB -1.387 36.169 38.000 -0.740 0.000 1.071 109 I HN 0.434 nan 8.210 nan 0.000 0.419 110 S N 1.129 116.206 115.700 -1.038 0.000 2.368 110 S HA -0.151 4.370 4.470 0.085 0.000 0.224 110 S C 1.791 176.172 174.600 -0.364 0.000 1.029 110 S CA 1.382 58.960 58.200 -1.037 0.000 0.988 110 S CB -0.126 62.581 63.200 -0.821 0.000 0.838 110 S HN 0.414 nan 8.310 nan 0.000 0.462 111 N N 1.617 120.205 118.700 -0.186 0.000 2.084 111 N HA 0.014 4.805 4.740 0.085 0.000 0.190 111 N C 1.784 177.334 175.510 0.067 0.000 1.030 111 N CA 1.350 54.402 53.050 0.003 0.000 0.849 111 N CB -0.703 37.874 38.487 0.151 0.000 1.012 111 N HN 0.413 nan 8.380 nan 0.000 0.423 112 L N 1.105 122.364 121.223 0.059 0.000 2.201 112 L HA -0.102 4.289 4.340 0.085 0.000 0.212 112 L C 2.529 179.509 176.870 0.184 0.000 1.105 112 L CA 0.814 55.775 54.840 0.201 0.000 0.775 112 L CB -0.441 41.667 42.059 0.081 0.000 0.913 112 L HN 0.227 nan 8.230 nan 0.000 0.440 113 Q N 0.794 120.580 119.800 -0.023 0.000 2.170 113 Q HA -0.247 4.144 4.340 0.085 0.000 0.203 113 Q C 1.959 177.976 176.000 0.029 0.000 0.976 113 Q CA 1.610 57.402 55.803 -0.020 0.000 0.858 113 Q CB -0.064 28.657 28.738 -0.029 0.000 0.907 113 Q HN 0.604 nan 8.270 nan 0.000 0.433 114 Q N -0.592 119.226 119.800 0.029 0.000 2.439 114 Q HA -0.136 4.255 4.340 0.085 0.000 0.211 114 Q C 0.958 176.939 176.000 -0.032 0.000 0.978 114 Q CA 0.986 56.794 55.803 0.009 0.000 0.897 114 Q CB 0.208 28.952 28.738 0.011 0.000 0.956 114 Q HN 0.510 nan 8.270 nan 0.000 0.483 115 Q N -1.687 118.089 119.800 -0.039 0.000 2.081 115 Q HA 0.225 4.616 4.340 0.085 0.000 0.220 115 Q C -0.815 174.790 176.000 -0.658 0.000 0.775 115 Q CA -0.094 55.518 55.803 -0.318 0.000 0.983 115 Q CB 1.192 29.694 28.738 -0.393 0.000 1.188 115 Q HN 0.065 nan 8.270 nan 0.000 0.458 116 F N 0.150 120.122 119.950 0.037 0.000 2.645 116 F HA 0.342 4.920 4.527 0.085 0.000 0.310 116 F C -0.682 175.143 175.800 0.043 0.000 1.102 116 F CA -1.264 56.776 58.000 0.068 0.000 0.952 116 F CB 1.457 40.517 39.000 0.100 0.000 1.326 116 F HN -0.245 nan 8.300 nan 0.000 0.456 117 D N 2.761 123.318 120.400 0.262 0.000 2.249 117 D HA 0.472 5.163 4.640 0.085 0.000 0.246 117 D C -0.633 175.744 176.300 0.128 0.000 1.114 117 D CA 0.066 54.144 54.000 0.130 0.000 0.854 117 D CB 1.505 42.421 40.800 0.194 0.000 1.132 117 D HN 0.289 nan 8.370 nan 0.000 0.461 118 L N 2.604 123.774 121.223 -0.088 0.000 2.329 118 L HA 0.458 4.849 4.340 0.085 0.000 0.279 118 L C -0.872 176.006 176.870 0.013 0.000 1.014 118 L CA -0.904 53.987 54.840 0.085 0.000 0.814 118 L CB 0.941 42.924 42.059 -0.127 0.000 1.257 118 L HN 0.279 nan 8.230 nan 0.000 0.424 119 Y N 2.279 122.928 120.300 0.583 0.000 2.512 119 Y HA 0.536 5.136 4.550 0.083 0.000 0.348 119 Y C -0.158 175.961 175.900 0.365 0.000 0.990 119 Y CA -0.604 57.783 58.100 0.479 0.000 1.033 119 Y CB 2.299 41.035 38.460 0.460 0.000 1.259 119 Y HN 0.350 nan 8.280 nan 0.000 0.461 120 I N 3.251 123.924 120.570 0.172 0.000 2.392 120 I HA 0.480 4.701 4.170 0.085 0.000 0.295 120 I C -0.859 175.390 176.117 0.220 0.000 0.985 120 I CA -0.988 60.295 61.300 -0.029 0.000 1.221 120 I CB 1.217 38.945 38.000 -0.453 0.000 1.366 120 I HN 0.374 nan 8.210 nan 0.000 0.467 121 V N 2.141 122.192 119.914 0.228 0.000 2.376 121 V HA 0.690 4.861 4.120 0.085 0.000 0.287 121 V C -0.444 175.711 176.094 0.101 0.000 1.015 121 V CA -0.241 62.230 62.300 0.284 0.000 0.834 121 V CB 1.164 33.181 31.823 0.323 0.000 1.001 121 V HN 0.781 nan 8.190 nan 0.000 0.428 122 T N 3.350 117.932 114.554 0.047 0.000 3.032 122 T HA 0.461 4.862 4.350 0.085 0.000 0.312 122 T C -0.928 173.688 174.700 -0.139 0.000 1.078 122 T CA -0.463 61.589 62.100 -0.079 0.000 1.028 122 T CB 1.454 70.270 68.868 -0.086 0.000 1.091 122 T HN 0.730 nan 8.240 nan 0.000 0.457 123 N N 2.705 121.274 118.700 -0.218 0.000 2.458 123 N HA 0.693 5.484 4.740 0.085 0.000 0.270 123 N C 0.463 175.879 175.510 -0.156 0.000 1.102 123 N CA 0.431 53.352 53.050 -0.216 0.000 0.967 123 N CB 1.485 39.809 38.487 -0.272 0.000 1.078 123 N HN 1.064 nan 8.380 nan 0.000 0.471 124 G N -0.381 108.368 108.800 -0.084 0.000 2.360 124 G HA2 0.164 4.175 3.960 0.085 0.000 0.276 124 G HA3 0.164 4.175 3.960 0.085 0.000 0.276 124 G C -1.654 173.259 174.900 0.020 0.000 1.256 124 G CA -0.622 44.457 45.100 -0.035 0.000 0.890 124 G HN 0.281 nan 8.290 nan 0.000 0.486 125 V N 1.430 121.378 119.914 0.056 0.000 2.432 125 V HA 0.449 4.620 4.120 0.085 0.000 0.275 125 V C 1.664 177.827 176.094 0.116 0.000 1.043 125 V CA 0.730 63.084 62.300 0.090 0.000 0.925 125 V CB 1.073 32.962 31.823 0.111 0.000 0.985 125 V HN 0.947 nan 8.190 nan 0.000 0.466 126 S N 3.192 118.982 115.700 0.150 0.000 2.353 126 S HA -0.256 4.265 4.470 0.085 0.000 0.222 126 S C 1.921 176.693 174.600 0.287 0.000 1.035 126 S CA 2.283 60.626 58.200 0.238 0.000 1.025 126 S CB -0.391 62.960 63.200 0.252 0.000 0.902 126 S HN 1.036 nan 8.310 nan 0.000 0.440 127 H N 0.478 119.634 119.070 0.144 0.000 2.353 127 H HA -0.078 4.490 4.556 0.020 0.000 0.298 127 H C 2.062 177.460 175.328 0.118 0.000 1.103 127 H CA 2.552 58.666 56.048 0.110 0.000 1.293 127 H CB -0.760 29.031 29.762 0.049 0.000 1.372 127 H HN 0.398 nan 8.280 nan 0.000 0.501 128 T N 0.760 115.353 114.554 0.066 0.000 2.737 128 T HA -0.133 4.268 4.350 0.085 0.000 0.265 128 T C 1.910 176.608 174.700 -0.003 0.000 1.038 128 T CA 1.332 63.442 62.100 0.017 0.000 1.144 128 T CB -0.095 68.831 68.868 0.097 0.000 0.866 128 T HN 0.365 nan 8.240 nan 0.000 0.434 129 Q N 0.109 119.922 119.800 0.021 0.000 2.079 129 Q HA -0.010 4.381 4.340 0.085 0.000 0.200 129 Q C 2.080 178.042 176.000 -0.063 0.000 0.974 129 Q CA 1.439 57.219 55.803 -0.037 0.000 0.840 129 Q CB -0.605 28.071 28.738 -0.103 0.000 0.898 129 Q HN 0.647 nan 8.270 nan 0.000 0.430 130 Y N 1.256 121.541 120.300 -0.026 0.000 2.163 130 Y HA -0.204 4.389 4.550 0.072 0.000 0.288 130 Y C 2.626 178.473 175.900 -0.088 0.000 1.136 130 Y CA 1.635 59.726 58.100 -0.014 0.000 1.147 130 Y CB -0.073 38.371 38.460 -0.026 0.000 0.987 130 Y HN 0.068 nan 8.280 nan 0.000 0.509 131 K N 0.596 120.981 120.400 -0.025 0.000 2.009 131 K HA -0.223 4.148 4.320 0.085 0.000 0.210 131 K C 2.116 178.695 176.600 -0.034 0.000 1.049 131 K CA 1.746 57.971 56.287 -0.103 0.000 0.929 131 K CB -0.133 32.232 32.500 -0.225 0.000 0.714 131 K HN 0.186 nan 8.250 nan 0.000 0.440 132 R N 0.332 120.836 120.500 0.008 0.000 2.105 132 R HA -0.108 4.283 4.340 0.085 0.000 0.239 132 R C 2.432 178.780 176.300 0.080 0.000 1.135 132 R CA 1.547 57.692 56.100 0.075 0.000 0.967 132 R CB -0.374 29.985 30.300 0.098 0.000 0.861 132 R HN 0.235 nan 8.270 nan 0.000 0.442 133 L N 0.000 121.264 121.223 0.067 0.000 2.056 133 L HA -0.129 4.262 4.340 0.085 0.000 0.207 133 L C 2.618 179.586 176.870 0.163 0.000 1.078 133 L CA 1.305 56.218 54.840 0.121 0.000 0.749 133 L CB -0.292 41.832 42.059 0.108 0.000 0.901 133 L HN 0.120 nan 8.230 nan 0.000 0.433 134 R N -0.045 120.500 120.500 0.075 0.000 2.070 134 R HA -0.159 4.232 4.340 0.085 0.000 0.233 134 R C 1.914 178.188 176.300 -0.043 0.000 1.137 134 R CA 1.678 57.762 56.100 -0.027 0.000 0.945 134 R CB -0.361 29.818 30.300 -0.201 0.000 0.845 134 R HN 0.312 nan 8.270 nan 0.000 0.430 135 D N -0.051 120.277 120.400 -0.120 0.000 2.178 135 D HA -0.115 4.576 4.640 0.085 0.000 0.201 135 D C 1.876 177.967 176.300 -0.349 0.000 0.980 135 D CA 1.600 55.401 54.000 -0.333 0.000 0.842 135 D CB -0.179 40.297 40.800 -0.541 0.000 0.948 135 D HN 0.234 nan 8.370 nan 0.000 0.472 136 S N -0.904 114.762 115.700 -0.057 0.000 2.515 136 S HA 0.127 4.648 4.470 0.085 0.000 0.231 136 S C 1.851 176.588 174.600 0.228 0.000 0.987 136 S CA 0.919 59.200 58.200 0.135 0.000 0.936 136 S CB 0.061 63.393 63.200 0.220 0.000 0.766 136 S HN 0.321 nan 8.310 nan 0.000 0.528 137 G N 0.877 109.808 108.800 0.218 0.000 2.179 137 G HA2 -0.234 3.777 3.960 0.085 0.000 0.260 137 G HA3 -0.234 3.777 3.960 0.085 0.000 0.260 137 G C 0.541 175.721 174.900 0.466 0.000 0.977 137 G CA 0.462 45.783 45.100 0.369 0.000 0.641 137 G HN 0.526 nan 8.290 nan 0.000 0.533 138 L N -0.848 120.615 121.223 0.399 0.000 2.307 138 L HA 0.263 4.654 4.340 0.085 0.000 0.211 138 L C 2.400 179.559 176.870 0.482 0.000 1.099 138 L CA 0.763 55.874 54.840 0.451 0.000 0.816 138 L CB -0.422 41.863 42.059 0.377 0.000 0.952 138 L HN 0.285 nan 8.230 nan 0.000 0.455 139 F N 3.195 123.276 119.950 0.217 0.000 2.063 139 F HA -0.220 4.356 4.527 0.082 0.000 0.298 139 F C -0.430 175.453 175.800 0.138 0.000 1.105 139 F CA 1.981 60.086 58.000 0.175 0.000 1.215 139 F CB -1.342 37.715 39.000 0.095 0.000 0.972 139 F HN 0.071 nan 8.300 nan 0.000 0.483 140 P HA -0.131 nan 4.420 nan 0.000 0.230 140 P C 1.305 178.343 177.300 -0.436 0.000 1.158 140 P CA 1.279 64.231 63.100 -0.247 0.000 0.769 140 P CB -0.525 31.038 31.700 -0.228 0.000 0.807 141 F N -1.159 118.661 119.950 -0.217 0.000 2.661 141 F HA 0.120 4.696 4.527 0.082 0.000 0.298 141 F C 1.108 176.532 175.800 -0.627 0.000 1.137 141 F CA 0.348 58.085 58.000 -0.439 0.000 1.454 141 F CB -0.780 37.848 39.000 -0.620 0.000 1.103 141 F HN -0.237 nan 8.300 nan 0.000 0.577 142 F N 0.302 120.152 119.950 -0.167 0.000 2.420 142 F HA 0.328 4.910 4.527 0.092 0.000 0.342 142 F C 1.415 177.022 175.800 -0.322 0.000 1.113 142 F CA -1.093 56.767 58.000 -0.233 0.000 1.059 142 F CB 0.959 39.828 39.000 -0.220 0.000 1.128 142 F HN -0.374 nan 8.300 nan 0.000 0.475 143 K N 0.470 120.705 120.400 -0.274 0.000 2.063 143 K HA -0.100 4.271 4.320 0.085 0.000 0.208 143 K C 0.080 176.598 176.600 -0.137 0.000 1.048 143 K CA 1.420 57.526 56.287 -0.301 0.000 0.928 143 K CB -0.082 32.060 32.500 -0.595 0.000 0.713 143 K HN 0.614 nan 8.250 nan 0.000 0.442 144 D N -1.686 118.657 120.400 -0.095 0.000 2.622 144 D HA 0.396 5.087 4.640 0.085 0.000 0.255 144 D C -1.412 174.729 176.300 -0.264 0.000 1.246 144 D CA -0.546 53.397 54.000 -0.095 0.000 0.795 144 D CB 1.727 42.524 40.800 -0.006 0.000 1.369 144 D HN -0.175 nan 8.370 nan 0.000 0.425 145 I N 1.566 121.841 120.570 -0.491 0.000 2.499 145 I HA 0.374 4.595 4.170 0.085 0.000 0.288 145 I C -0.908 174.922 176.117 -0.478 0.000 1.048 145 I CA -0.712 60.332 61.300 -0.427 0.000 1.062 145 I CB 1.629 39.419 38.000 -0.351 0.000 1.238 145 I HN 0.159 nan 8.210 nan 0.000 0.426 146 F N 6.014 126.009 119.950 0.074 0.000 2.451 146 F HA 0.363 4.940 4.527 0.083 0.000 0.367 146 F C 0.006 175.877 175.800 0.117 0.000 1.100 146 F CA -0.771 57.297 58.000 0.112 0.000 1.171 146 F CB 1.042 40.078 39.000 0.059 0.000 1.405 146 F HN -0.001 nan 8.300 nan 0.000 0.482 147 V N 2.560 122.592 119.914 0.197 0.000 2.488 147 V HA 0.065 4.236 4.120 0.085 0.000 0.277 147 V C 1.271 177.470 176.094 0.176 0.000 1.046 147 V CA 0.256 62.631 62.300 0.124 0.000 0.986 147 V CB 1.197 33.061 31.823 0.068 0.000 0.989 147 V HN 0.870 nan 8.190 nan 0.000 0.475 148 S N 3.088 118.863 115.700 0.125 0.000 2.378 148 S HA -0.335 4.186 4.470 0.085 0.000 0.229 148 S C 1.706 176.336 174.600 0.050 0.000 1.052 148 S CA 2.028 60.286 58.200 0.097 0.000 1.084 148 S CB -0.547 62.610 63.200 -0.072 0.000 0.950 148 S HN 0.848 nan 8.310 nan 0.000 0.440 149 E N 1.260 121.481 120.200 0.036 0.000 2.114 149 E HA -0.253 4.148 4.350 0.085 0.000 0.199 149 E C 1.245 177.851 176.600 0.011 0.000 1.008 149 E CA 1.717 58.130 56.400 0.022 0.000 0.810 149 E CB -0.343 29.386 29.700 0.048 0.000 0.739 149 E HN 0.593 nan 8.360 nan 0.000 0.456 150 D N -0.699 119.734 120.400 0.055 0.000 2.348 150 D HA -0.094 4.597 4.640 0.085 0.000 0.216 150 D C 1.845 178.117 176.300 -0.046 0.000 0.970 150 D CA 1.476 55.510 54.000 0.056 0.000 0.889 150 D CB 0.064 40.958 40.800 0.157 0.000 0.912 150 D HN 0.374 nan 8.370 nan 0.000 0.524 151 T N -3.976 110.462 114.554 -0.193 0.000 3.037 151 T HA 0.311 4.712 4.350 0.085 0.000 0.252 151 T C 1.730 176.121 174.700 -0.515 0.000 1.073 151 T CA 0.925 62.654 62.100 -0.618 0.000 1.091 151 T CB 0.779 69.171 68.868 -0.795 0.000 0.935 151 T HN 0.145 nan 8.240 nan 0.000 0.488 152 G N 0.603 109.168 108.800 -0.390 0.000 2.195 152 G HA2 -0.124 3.887 3.960 0.085 0.000 0.246 152 G HA3 -0.124 3.887 3.960 0.085 0.000 0.246 152 G C -0.043 174.363 174.900 -0.823 0.000 0.984 152 G CA 0.132 44.862 45.100 -0.617 0.000 0.633 152 G HN 0.593 nan 8.290 nan 0.000 0.525 153 F N 0.044 119.952 119.950 -0.070 0.000 2.790 153 F HA 0.809 5.387 4.527 0.085 0.000 0.337 153 F C 0.129 175.933 175.800 0.006 0.000 1.163 153 F CA -0.745 57.250 58.000 -0.009 0.000 0.997 153 F CB 1.285 40.286 39.000 0.002 0.000 1.437 153 F HN 0.238 nan 8.300 nan 0.000 0.512 154 Q N 0.311 120.213 119.800 0.171 0.000 2.482 154 Q HA 0.416 4.807 4.340 0.085 0.000 0.286 154 Q C -1.923 173.867 176.000 -0.351 0.000 1.007 154 Q CA -1.273 54.422 55.803 -0.180 0.000 0.801 154 Q CB 2.526 31.217 28.738 -0.078 0.000 1.455 154 Q HN 0.570 nan 8.270 nan 0.000 0.398 155 K N 1.590 121.537 120.400 -0.756 0.000 2.436 155 K HA 0.114 4.485 4.320 0.085 0.000 0.275 155 K C -1.717 174.797 176.600 -0.143 0.000 0.999 155 K CA -0.947 55.041 56.287 -0.498 0.000 0.980 155 K CB 0.482 32.684 32.500 -0.495 0.000 0.919 155 K HN 0.424 nan 8.250 nan 0.000 0.484 156 P HA 0.029 nan 4.420 nan 0.000 0.256 156 P C -0.378 177.040 177.300 0.197 0.000 1.384 156 P CA 0.170 63.359 63.100 0.148 0.000 0.879 156 P CB 0.324 32.086 31.700 0.104 0.000 1.403 157 M N 0.242 119.894 119.600 0.086 0.000 2.252 157 M HA 0.121 4.652 4.480 0.085 0.000 0.348 157 M C 2.037 178.397 176.300 0.100 0.000 1.334 157 M CA 0.218 55.558 55.300 0.067 0.000 1.071 157 M CB 0.468 33.094 32.600 0.044 0.000 1.763 157 M HN -0.137 nan 8.290 nan 0.000 0.452 158 K N 3.290 123.718 120.400 0.048 0.000 2.089 158 K HA -0.230 4.141 4.320 0.085 0.000 0.210 158 K C 1.473 177.993 176.600 -0.134 0.000 1.048 158 K CA 2.507 58.798 56.287 0.007 0.000 0.926 158 K CB -1.080 31.400 32.500 -0.034 0.000 0.714 158 K HN 0.827 nan 8.250 nan 0.000 0.448 159 E N -1.246 118.768 120.200 -0.311 0.000 2.153 159 E HA -0.082 4.319 4.350 0.085 0.000 0.194 159 E C 1.879 178.065 176.600 -0.689 0.000 0.988 159 E CA 1.304 57.272 56.400 -0.718 0.000 0.811 159 E CB -0.368 28.454 29.700 -1.464 0.000 0.746 159 E HN 0.787 nan 8.360 nan 0.000 0.466 160 Y N -0.344 119.652 120.300 -0.506 0.000 2.220 160 Y HA -0.172 4.429 4.550 0.085 0.000 0.291 160 Y C 1.573 177.161 175.900 -0.519 0.000 1.129 160 Y CA 1.326 59.187 58.100 -0.398 0.000 1.161 160 Y CB -0.168 38.064 38.460 -0.380 0.000 0.997 160 Y HN -0.038 nan 8.280 nan 0.000 0.522 161 F N 0.951 120.677 119.950 -0.373 0.000 2.146 161 F HA -0.206 4.375 4.527 0.090 0.000 0.298 161 F C 2.141 177.183 175.800 -1.262 0.000 1.096 161 F CA 1.580 59.059 58.000 -0.868 0.000 1.275 161 F CB -0.742 37.818 39.000 -0.734 0.000 1.008 161 F HN 0.116 nan 8.300 nan 0.000 0.480 162 N N -0.717 117.636 118.700 -0.578 0.000 2.166 162 N HA -0.249 4.542 4.740 0.085 0.000 0.186 162 N C 1.795 177.068 175.510 -0.395 0.000 1.019 162 N CA 1.241 54.041 53.050 -0.415 0.000 0.856 162 N CB -0.928 37.430 38.487 -0.216 0.000 0.993 162 N HN 0.395 nan 8.380 nan 0.000 0.426 163 Y N 1.377 121.357 120.300 -0.533 0.000 2.200 163 Y HA -0.147 4.457 4.550 0.088 0.000 0.290 163 Y C 2.135 177.651 175.900 -0.641 0.000 1.137 163 Y CA 1.067 58.897 58.100 -0.450 0.000 1.163 163 Y CB -0.073 38.186 38.460 -0.334 0.000 0.988 163 Y HN -0.193 nan 8.280 nan 0.000 0.518 164 V N -0.236 119.227 119.914 -0.752 0.000 2.358 164 V HA -0.273 3.898 4.120 0.085 0.000 0.246 164 V C 2.032 177.679 176.094 -0.745 0.000 1.047 164 V CA 1.717 63.347 62.300 -1.117 0.000 1.035 164 V CB -0.848 30.296 31.823 -1.130 0.000 0.658 164 V HN 0.343 nan 8.190 nan 0.000 0.452 165 F N 0.810 120.335 119.950 -0.709 0.000 2.234 165 F HA -0.070 4.509 4.527 0.087 0.000 0.299 165 F C 2.402 177.848 175.800 -0.590 0.000 1.087 165 F CA 0.790 58.227 58.000 -0.938 0.000 1.340 165 F CB -1.041 37.298 39.000 -1.101 0.000 1.031 165 F HN 0.288 nan 8.300 nan 0.000 0.500 166 E N -0.228 119.810 120.200 -0.270 0.000 2.268 166 E HA -0.143 4.258 4.350 0.085 0.000 0.195 166 E C 1.698 178.192 176.600 -0.176 0.000 0.995 166 E CA 0.674 56.956 56.400 -0.197 0.000 0.836 166 E CB -0.118 29.444 29.700 -0.231 0.000 0.763 166 E HN 0.364 nan 8.360 nan 0.000 0.491 167 R N 0.081 120.434 120.500 -0.245 0.000 2.432 167 R HA 0.261 4.652 4.340 0.085 0.000 0.260 167 R C -0.050 176.258 176.300 0.013 0.000 0.935 167 R CA -0.113 55.932 56.100 -0.093 0.000 1.080 167 R CB 0.622 30.885 30.300 -0.060 0.000 1.155 167 R HN 0.038 nan 8.270 nan 0.000 0.531 168 I N 2.437 122.957 120.570 -0.083 0.000 2.307 168 I HA 0.258 4.479 4.170 0.085 0.000 0.289 168 I C -2.275 173.923 176.117 0.135 0.000 1.021 168 I CA -2.418 58.867 61.300 -0.025 0.000 1.224 168 I CB 1.510 39.441 38.000 -0.115 0.000 1.376 168 I HN -0.308 nan 8.210 nan 0.000 0.470 169 P HA 0.080 nan 4.420 nan 0.000 0.271 169 P C -0.556 176.842 177.300 0.164 0.000 1.216 169 P CA 0.012 63.206 63.100 0.155 0.000 0.771 169 P CB 0.421 32.211 31.700 0.151 0.000 0.864 170 Q N -0.196 119.680 119.800 0.128 0.000 2.487 170 Q HA -0.241 4.150 4.340 0.085 0.000 0.279 170 Q C -0.341 175.721 176.000 0.104 0.000 1.228 170 Q CA 0.110 55.969 55.803 0.093 0.000 0.873 170 Q CB -2.174 26.601 28.738 0.062 0.000 1.260 170 Q HN 0.488 nan 8.270 nan 0.000 0.471 171 F N 1.265 121.218 119.950 0.005 0.000 2.578 171 F HA 0.147 4.726 4.527 0.086 0.000 0.381 171 F C 0.287 176.057 175.800 -0.050 0.000 1.069 171 F CA 0.950 58.930 58.000 -0.034 0.000 1.231 171 F CB 0.841 39.791 39.000 -0.082 0.000 1.086 171 F HN -0.009 nan 8.300 nan 0.000 0.564 172 S N 5.697 120.883 115.700 -0.857 0.000 2.756 172 S HA 0.581 5.102 4.470 0.085 0.000 0.303 172 S C 0.640 174.630 174.600 -1.017 0.000 1.135 172 S CA -0.259 57.495 58.200 -0.744 0.000 1.066 172 S CB 1.033 64.119 63.200 -0.190 0.000 1.008 172 S HN 1.069 nan 8.310 nan 0.000 0.482 173 A N 3.764 125.874 122.820 -1.183 0.000 1.903 173 A HA -0.187 4.184 4.320 0.085 0.000 0.219 173 A C 1.885 179.282 177.584 -0.311 0.000 1.191 173 A CA 2.190 53.834 52.037 -0.655 0.000 0.638 173 A CB -0.910 17.901 19.000 -0.316 0.000 0.823 173 A HN 0.943 nan 8.150 nan 0.000 0.451 174 E N -1.183 118.856 120.200 -0.269 0.000 2.265 174 E HA -0.206 4.195 4.350 0.085 0.000 0.196 174 E C 0.723 177.084 176.600 -0.398 0.000 0.996 174 E CA 0.995 57.218 56.400 -0.294 0.000 0.832 174 E CB -0.160 29.337 29.700 -0.337 0.000 0.756 174 E HN 0.825 nan 8.360 nan 0.000 0.491 175 H N -0.298 118.722 119.070 -0.083 0.000 2.486 175 H HA 0.224 4.830 4.556 0.085 0.000 0.284 175 H C -0.422 175.046 175.328 0.233 0.000 1.103 175 H CA 0.067 56.142 56.048 0.046 0.000 1.089 175 H CB 0.798 30.547 29.762 -0.021 0.000 1.603 175 H HN -0.044 nan 8.280 nan 0.000 0.557 176 T N 2.004 116.690 114.554 0.220 0.000 2.829 176 T HA 0.373 4.774 4.350 0.085 0.000 0.280 176 T C -0.518 174.222 174.700 0.067 0.000 0.999 176 T CA -0.576 61.623 62.100 0.165 0.000 0.983 176 T CB 2.233 71.152 68.868 0.085 0.000 0.968 176 T HN 0.033 nan 8.240 nan 0.000 0.446 177 L N 3.724 124.855 121.223 -0.152 0.000 2.356 177 L HA 0.698 5.089 4.340 0.085 0.000 0.277 177 L C -0.958 175.804 176.870 -0.180 0.000 0.996 177 L CA -0.877 53.751 54.840 -0.353 0.000 0.822 177 L CB 1.300 42.827 42.059 -0.887 0.000 1.256 177 L HN 0.743 nan 8.230 nan 0.000 0.413 178 I N 5.320 125.833 120.570 -0.095 0.000 2.353 178 I HA 0.494 4.715 4.170 0.085 0.000 0.293 178 I C -1.080 174.958 176.117 -0.131 0.000 0.992 178 I CA -0.415 60.853 61.300 -0.054 0.000 1.268 178 I CB 0.906 38.957 38.000 0.086 0.000 1.387 178 I HN 0.612 nan 8.210 nan 0.000 0.478 179 I N 7.495 127.921 120.570 -0.240 0.000 2.389 179 I HA 0.745 4.966 4.170 0.085 0.000 0.288 179 I C 0.214 176.310 176.117 -0.035 0.000 0.999 179 I CA -0.007 61.165 61.300 -0.213 0.000 1.129 179 I CB 1.625 39.325 38.000 -0.500 0.000 1.288 179 I HN 0.641 nan 8.210 nan 0.000 0.444 180 G N 3.590 112.435 108.800 0.076 0.000 2.646 180 G HA2 0.342 4.353 3.960 0.085 0.000 0.291 180 G HA3 0.342 4.353 3.960 0.085 0.000 0.291 180 G C -0.525 174.514 174.900 0.233 0.000 1.445 180 G CA -0.482 44.697 45.100 0.132 0.000 0.814 180 G HN 0.539 nan 8.290 nan 0.000 0.495 181 D N -1.278 119.247 120.400 0.208 0.000 2.366 181 D HA 0.042 4.733 4.640 0.085 0.000 0.205 181 D C 0.890 177.427 176.300 0.395 0.000 1.022 181 D CA 0.242 54.419 54.000 0.295 0.000 0.868 181 D CB 0.617 41.505 40.800 0.146 0.000 0.953 181 D HN 0.274 nan 8.370 nan 0.000 0.514 182 S N 0.548 116.361 115.700 0.189 0.000 2.430 182 S HA 0.265 4.786 4.470 0.085 0.000 0.289 182 S C 1.372 175.933 174.600 -0.065 0.000 1.143 182 S CA -0.699 57.549 58.200 0.080 0.000 1.067 182 S CB 0.564 63.756 63.200 -0.014 0.000 0.964 182 S HN 0.152 nan 8.310 nan 0.000 0.485 183 L N 4.118 125.216 121.223 -0.208 0.000 2.079 183 L HA -0.119 4.272 4.340 0.085 0.000 0.210 183 L C 2.845 179.573 176.870 -0.238 0.000 1.081 183 L CA 1.911 56.478 54.840 -0.454 0.000 0.752 183 L CB -0.766 40.938 42.059 -0.593 0.000 0.896 183 L HN 0.854 nan 8.230 nan 0.000 0.433 184 T N -3.799 110.676 114.554 -0.131 0.000 2.894 184 T HA 0.047 4.448 4.350 0.085 0.000 0.258 184 T C 1.857 176.531 174.700 -0.043 0.000 1.043 184 T CA 0.656 62.709 62.100 -0.079 0.000 1.141 184 T CB -0.172 68.671 68.868 -0.042 0.000 0.873 184 T HN 0.255 nan 8.240 nan 0.000 0.449 185 A N 1.815 124.613 122.820 -0.037 0.000 1.898 185 A HA 0.055 4.426 4.320 0.085 0.000 0.214 185 A C 2.153 179.771 177.584 0.056 0.000 1.183 185 A CA 1.355 53.384 52.037 -0.013 0.000 0.622 185 A CB -0.365 18.589 19.000 -0.077 0.000 0.824 185 A HN 0.495 nan 8.150 nan 0.000 0.444 186 D N -0.387 120.034 120.400 0.034 0.000 2.414 186 D HA 0.030 4.721 4.640 0.085 0.000 0.237 186 D C 1.922 178.242 176.300 0.033 0.000 0.975 186 D CA 0.711 54.763 54.000 0.087 0.000 0.917 186 D CB -0.123 40.722 40.800 0.074 0.000 1.061 186 D HN 0.274 nan 8.370 nan 0.000 0.480 187 I N 1.391 121.923 120.570 -0.063 0.000 2.206 187 I HA -0.092 4.129 4.170 0.085 0.000 0.239 187 I C 2.341 178.382 176.117 -0.127 0.000 1.078 187 I CA 0.884 62.111 61.300 -0.122 0.000 1.367 187 I CB -1.033 36.814 38.000 -0.254 0.000 1.078 187 I HN -0.053 nan 8.210 nan 0.000 0.413 188 K N 1.101 121.422 120.400 -0.132 0.000 2.057 188 K HA -0.140 4.231 4.320 0.085 0.000 0.207 188 K C 2.138 178.686 176.600 -0.086 0.000 1.049 188 K CA 1.617 57.840 56.287 -0.108 0.000 0.931 188 K CB -0.385 32.058 32.500 -0.095 0.000 0.714 188 K HN 0.360 nan 8.250 nan 0.000 0.440 189 G N 0.183 108.964 108.800 -0.031 0.000 2.446 189 G HA2 -0.251 3.760 3.960 0.085 0.000 0.217 189 G HA3 -0.251 3.760 3.960 0.085 0.000 0.217 189 G C 1.539 176.204 174.900 -0.391 0.000 1.168 189 G CA 1.136 46.249 45.100 0.020 0.000 0.771 189 G HN 0.491 nan 8.290 nan 0.000 0.551 190 G N -0.116 108.462 108.800 -0.370 0.000 2.402 190 G HA2 -0.184 3.827 3.960 0.085 0.000 0.216 190 G HA3 -0.184 3.827 3.960 0.085 0.000 0.216 190 G C 1.706 176.433 174.900 -0.288 0.000 1.162 190 G CA 1.208 46.013 45.100 -0.492 0.000 0.777 190 G HN 0.536 nan 8.290 nan 0.000 0.539 191 Q N -0.162 119.529 119.800 -0.182 0.000 2.061 191 Q HA -0.024 4.367 4.340 0.085 0.000 0.204 191 Q C 2.522 178.453 176.000 -0.116 0.000 0.984 191 Q CA 1.168 56.896 55.803 -0.125 0.000 0.846 191 Q CB -0.273 28.400 28.738 -0.109 0.000 0.902 191 Q HN 0.482 nan 8.270 nan 0.000 0.421 192 L N 0.028 121.175 121.223 -0.127 0.000 2.191 192 L HA -0.115 4.276 4.340 0.085 0.000 0.212 192 L C 2.244 179.061 176.870 -0.088 0.000 1.103 192 L CA 0.804 55.589 54.840 -0.092 0.000 0.769 192 L CB -0.415 41.601 42.059 -0.073 0.000 0.908 192 L HN 0.292 nan 8.230 nan 0.000 0.438 193 A N -0.530 122.187 122.820 -0.171 0.000 2.238 193 A HA 0.298 4.669 4.320 0.085 0.000 0.208 193 A C 1.646 179.276 177.584 0.077 0.000 1.177 193 A CA 0.741 52.745 52.037 -0.055 0.000 0.804 193 A CB -0.353 18.489 19.000 -0.262 0.000 0.823 193 A HN 0.519 nan 8.150 nan 0.000 0.482 194 G N -1.325 107.468 108.800 -0.011 0.000 2.131 194 G HA2 -0.166 3.845 3.960 0.085 0.000 0.223 194 G HA3 -0.166 3.845 3.960 0.085 0.000 0.223 194 G C -0.084 174.800 174.900 -0.025 0.000 0.990 194 G CA 0.143 45.237 45.100 -0.009 0.000 0.671 194 G HN 0.421 nan 8.290 nan 0.000 0.521 195 L N 0.395 121.601 121.223 -0.029 0.000 2.344 195 L HA 0.530 4.921 4.340 0.085 0.000 0.272 195 L C 0.107 176.964 176.870 -0.021 0.000 1.035 195 L CA -1.269 53.563 54.840 -0.013 0.000 0.807 195 L CB 0.822 42.891 42.059 0.016 0.000 1.237 195 L HN -0.077 nan 8.230 nan 0.000 0.442 196 D N 0.968 121.380 120.400 0.021 0.000 2.399 196 D HA 0.271 4.962 4.640 0.085 0.000 0.241 196 D C 0.075 176.368 176.300 -0.013 0.000 1.133 196 D CA 0.364 54.379 54.000 0.025 0.000 0.890 196 D CB 1.167 42.071 40.800 0.174 0.000 1.201 196 D HN 0.608 nan 8.370 nan 0.000 0.432 197 T N -1.937 112.607 114.554 -0.017 0.000 2.893 197 T HA 0.505 4.906 4.350 0.085 0.000 0.293 197 T C -0.709 174.049 174.700 0.097 0.000 1.027 197 T CA -0.929 61.173 62.100 0.005 0.000 0.988 197 T CB 1.223 70.074 68.868 -0.028 0.000 1.043 197 T HN 0.413 nan 8.240 nan 0.000 0.461 198 C N 4.894 124.264 119.300 0.116 0.000 2.344 198 C HA 0.691 5.202 4.460 0.085 0.000 0.326 198 C C -1.020 174.099 174.990 0.216 0.000 1.201 198 C CA -0.773 58.364 59.018 0.199 0.000 1.410 198 C CB -0.649 27.148 27.740 0.094 0.000 2.070 198 C HN 0.949 nan 8.230 nan 0.000 0.445 199 W N 7.965 129.288 121.300 0.038 0.000 2.342 199 W HA 0.528 5.237 4.660 0.082 0.000 0.310 199 W C -0.245 176.288 176.519 0.023 0.000 1.128 199 W CA -1.119 56.238 57.345 0.020 0.000 1.322 199 W CB 0.966 30.436 29.460 0.017 0.000 1.251 199 W HN 0.686 nan 8.180 nan 0.000 0.439 200 M N 6.946 126.604 119.600 0.097 0.000 2.264 200 M HA 0.134 4.665 4.480 0.085 0.000 0.340 200 M C -0.676 175.410 176.300 -0.356 0.000 1.420 200 M CA 0.515 55.764 55.300 -0.085 0.000 1.254 200 M CB -0.396 32.219 32.600 0.025 0.000 1.575 200 M HN 0.400 nan 8.290 nan 0.000 0.452 201 N N 6.277 124.663 118.700 -0.524 0.000 2.703 201 N HA 0.386 5.177 4.740 0.085 0.000 0.283 201 N C -2.338 172.937 175.510 -0.392 0.000 1.851 201 N CA -1.588 51.020 53.050 -0.737 0.000 0.826 201 N CB 0.856 38.414 38.487 -1.548 0.000 1.239 201 N HN 0.333 nan 8.380 nan 0.000 0.495 202 P HA -0.034 nan 4.420 nan 0.000 0.220 202 P C -0.172 177.057 177.300 -0.118 0.000 1.148 202 P CA 1.139 64.157 63.100 -0.136 0.000 0.803 202 P CB 0.457 32.109 31.700 -0.080 0.000 0.782 203 D N -0.445 119.880 120.400 -0.125 0.000 2.342 203 D HA 0.125 4.816 4.640 0.085 0.000 0.221 203 D C 0.609 176.859 176.300 -0.084 0.000 1.101 203 D CA -0.008 53.946 54.000 -0.077 0.000 0.837 203 D CB -0.141 40.636 40.800 -0.038 0.000 0.938 203 D HN -0.066 nan 8.370 nan 0.000 0.508 204 M N -0.381 119.135 119.600 -0.140 0.000 2.620 204 M HA -0.222 4.309 4.480 0.085 0.000 0.208 204 M C -0.207 176.052 176.300 -0.069 0.000 0.468 204 M CA 0.580 55.813 55.300 -0.112 0.000 0.603 204 M CB -2.514 30.052 32.600 -0.056 0.000 2.246 204 M HN 0.029 nan 8.290 nan 0.000 0.753 205 K N 1.631 121.974 120.400 -0.095 0.000 2.319 205 K HA 0.343 4.714 4.320 0.085 0.000 0.265 205 K C -1.633 175.069 176.600 0.169 0.000 1.000 205 K CA -0.994 55.328 56.287 0.059 0.000 0.943 205 K CB 0.307 32.908 32.500 0.168 0.000 0.950 205 K HN 0.147 nan 8.250 nan 0.000 0.485 206 P HA 0.028 nan 4.420 nan 0.000 0.278 206 P C -0.838 176.658 177.300 0.326 0.000 1.238 206 P CA -0.321 62.908 63.100 0.216 0.000 0.794 206 P CB 0.587 32.363 31.700 0.126 0.000 0.955 207 N N 0.240 119.099 118.700 0.266 0.000 2.508 207 N HA 0.190 4.981 4.740 0.085 0.000 0.264 207 N C -0.137 175.396 175.510 0.038 0.000 1.216 207 N CA -0.038 53.102 53.050 0.151 0.000 0.943 207 N CB 0.975 39.545 38.487 0.138 0.000 1.113 207 N HN 0.282 nan 8.380 nan 0.000 0.447 208 V N 0.192 120.076 119.914 -0.050 0.000 2.581 208 V HA 0.400 4.571 4.120 0.085 0.000 0.303 208 V C -1.885 174.175 176.094 -0.055 0.000 1.041 208 V CA -1.665 60.606 62.300 -0.048 0.000 0.907 208 V CB 1.748 33.530 31.823 -0.069 0.000 0.994 208 V HN 0.475 nan 8.190 nan 0.000 0.442 209 P HA 0.062 nan 4.420 nan 0.000 0.217 209 P C 1.356 178.628 177.300 -0.046 0.000 1.150 209 P CA 2.067 65.148 63.100 -0.032 0.000 0.832 209 P CB 0.125 31.813 31.700 -0.021 0.000 0.787 210 E N -0.118 120.049 120.200 -0.054 0.000 2.482 210 E HA 0.061 4.462 4.350 0.085 0.000 0.196 210 E C 0.906 177.458 176.600 -0.081 0.000 1.047 210 E CA 0.474 56.838 56.400 -0.059 0.000 0.869 210 E CB -0.856 28.813 29.700 -0.053 0.000 0.836 210 E HN 0.310 nan 8.360 nan 0.000 0.520 211 I N 0.597 121.103 120.570 -0.107 0.000 2.521 211 I HA 0.371 4.592 4.170 0.085 0.000 0.277 211 I C -0.991 175.032 176.117 -0.156 0.000 1.054 211 I CA -0.706 60.505 61.300 -0.147 0.000 1.117 211 I CB 1.847 39.722 38.000 -0.208 0.000 1.217 211 I HN 0.014 nan 8.210 nan 0.000 0.469 212 I N 7.980 128.481 120.570 -0.116 0.000 2.328 212 I HA 0.368 4.589 4.170 0.085 0.000 0.287 212 I C -2.087 173.975 176.117 -0.091 0.000 1.012 212 I CA -1.709 59.538 61.300 -0.088 0.000 1.195 212 I CB 0.988 38.951 38.000 -0.062 0.000 1.350 212 I HN 0.254 nan 8.210 nan 0.000 0.464 213 P HA 0.201 nan 4.420 nan 0.000 0.276 213 P C 0.529 177.779 177.300 -0.084 0.000 1.244 213 P CA -0.364 62.707 63.100 -0.048 0.000 0.801 213 P CB 0.868 32.607 31.700 0.065 0.000 1.006 214 T N -0.206 114.251 114.554 -0.162 0.000 2.746 214 T HA -0.073 4.328 4.350 0.085 0.000 0.267 214 T C 0.245 174.569 174.700 -0.627 0.000 1.039 214 T CA 1.807 63.648 62.100 -0.432 0.000 1.142 214 T CB -0.518 68.022 68.868 -0.546 0.000 0.866 214 T HN 0.434 nan 8.240 nan 0.000 0.444 215 Y N 0.627 120.968 120.300 0.068 0.000 2.576 215 Y HA 0.532 5.132 4.550 0.084 0.000 0.346 215 Y C -0.359 175.611 175.900 0.117 0.000 1.018 215 Y CA -1.834 56.312 58.100 0.078 0.000 1.050 215 Y CB 1.516 40.009 38.460 0.055 0.000 1.280 215 Y HN 0.084 nan 8.280 nan 0.000 0.474 216 E N 2.613 122.973 120.200 0.266 0.000 2.246 216 E HA 0.731 5.132 4.350 0.085 0.000 0.266 216 E C -1.446 175.201 176.600 0.077 0.000 0.880 216 E CA -0.873 55.634 56.400 0.178 0.000 0.762 216 E CB 2.345 32.141 29.700 0.159 0.000 1.180 216 E HN 0.685 nan 8.360 nan 0.000 0.416 217 I N -0.881 119.689 120.570 0.000 0.000 3.042 217 I HA 0.542 4.763 4.170 0.085 0.000 0.310 217 I C 0.201 176.257 176.117 -0.102 0.000 1.117 217 I CA -1.311 59.968 61.300 -0.035 0.000 1.003 217 I CB 2.423 40.409 38.000 -0.023 0.000 1.228 217 I HN 0.338 nan 8.210 nan 0.000 0.443 218 R N 1.690 122.141 120.500 -0.081 0.000 2.254 218 R HA 0.394 4.785 4.340 0.085 0.000 0.193 218 R C -0.304 175.958 176.300 -0.063 0.000 0.929 218 R CA 0.339 56.384 56.100 -0.091 0.000 1.038 218 R CB 0.048 30.305 30.300 -0.071 0.000 1.009 218 R HN 0.630 nan 8.270 nan 0.000 0.512 219 K N 0.213 120.585 120.400 -0.046 0.000 2.502 219 K HA 0.360 4.731 4.320 0.085 0.000 0.257 219 K C 0.715 177.291 176.600 -0.039 0.000 0.938 219 K CA -0.523 55.745 56.287 -0.031 0.000 0.819 219 K CB 2.635 35.124 32.500 -0.018 0.000 1.333 219 K HN -0.231 nan 8.250 nan 0.000 0.434 220 L N 1.577 122.777 121.223 -0.038 0.000 2.079 220 L HA -0.235 4.156 4.340 0.085 0.000 0.210 220 L C 2.279 179.053 176.870 -0.161 0.000 1.081 220 L CA 1.727 56.529 54.840 -0.064 0.000 0.752 220 L CB -0.388 41.642 42.059 -0.048 0.000 0.896 220 L HN 0.769 nan 8.230 nan 0.000 0.433 221 E N 0.264 120.381 120.200 -0.137 0.000 2.265 221 E HA -0.256 4.145 4.350 0.085 0.000 0.196 221 E C 1.576 178.111 176.600 -0.108 0.000 0.996 221 E CA 1.021 57.310 56.400 -0.184 0.000 0.832 221 E CB -0.286 29.455 29.700 0.068 0.000 0.756 221 E HN 0.534 nan 8.360 nan 0.000 0.491 222 E N 0.772 120.936 120.200 -0.061 0.000 2.267 222 E HA -0.151 4.250 4.350 0.085 0.000 0.197 222 E C 1.921 178.490 176.600 -0.052 0.000 0.998 222 E CA 0.797 57.184 56.400 -0.022 0.000 0.830 222 E CB -0.141 29.544 29.700 -0.025 0.000 0.751 222 E HN 0.398 nan 8.360 nan 0.000 0.491 223 L N -0.176 120.949 121.223 -0.164 0.000 2.201 223 L HA -0.190 4.201 4.340 0.085 0.000 0.212 223 L C 1.890 178.694 176.870 -0.110 0.000 1.105 223 L CA 0.741 55.463 54.840 -0.196 0.000 0.775 223 L CB -0.369 41.542 42.059 -0.247 0.000 0.913 223 L HN 0.170 nan 8.230 nan 0.000 0.440 224 Y N -1.093 119.213 120.300 0.010 0.000 2.151 224 Y HA -0.327 4.274 4.550 0.086 0.000 0.284 224 Y C 2.833 178.764 175.900 0.053 0.000 1.166 224 Y CA 1.656 59.778 58.100 0.037 0.000 1.163 224 Y CB -0.863 37.627 38.460 0.049 0.000 0.974 224 Y HN 0.274 nan 8.280 nan 0.000 0.511 225 H N -0.093 119.053 119.070 0.127 0.000 2.333 225 H HA -0.081 4.526 4.556 0.085 0.000 0.302 225 H C 2.209 177.544 175.328 0.011 0.000 1.075 225 H CA 1.647 57.735 56.048 0.067 0.000 1.348 225 H CB -0.226 29.564 29.762 0.046 0.000 1.393 225 H HN 0.317 nan 8.280 nan 0.000 0.509 226 I N 0.933 121.510 120.570 0.011 0.000 2.335 226 I HA -0.283 3.938 4.170 0.085 0.000 0.251 226 I C 2.023 178.054 176.117 -0.144 0.000 1.129 226 I CA 1.020 62.203 61.300 -0.194 0.000 1.402 226 I CB -0.056 37.651 38.000 -0.487 0.000 1.069 226 I HN 0.213 nan 8.210 nan 0.000 0.424 227 L N -0.238 120.949 121.223 -0.059 0.000 2.607 227 L HA 0.159 4.550 4.340 0.085 0.000 0.228 227 L C 0.003 176.958 176.870 0.142 0.000 1.123 227 L CA 0.145 55.032 54.840 0.079 0.000 0.890 227 L CB -0.530 41.524 42.059 -0.010 0.000 1.103 227 L HN 0.330 nan 8.230 nan 0.000 0.468 228 N N 0.930 119.638 118.700 0.015 0.000 2.756 228 N HA -0.184 4.607 4.740 0.085 0.000 0.248 228 N C -0.439 175.105 175.510 0.055 0.000 1.062 228 N CA 0.603 53.637 53.050 -0.026 0.000 0.696 228 N CB -1.059 37.413 38.487 -0.025 0.000 0.946 228 N HN 0.533 nan 8.380 nan 0.000 0.548 229 I N 0.000 120.633 120.570 0.105 0.000 2.984 229 I HA 0.000 4.221 4.170 0.085 0.000 0.288 229 I CA 0.000 61.369 61.300 0.115 0.000 1.566 229 I CB 0.000 38.127 38.000 0.211 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494