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 3ged_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRGVIVTGG GHGIGKQICL DFLEAGDKVC FIDIDEKRSA DFAKERPNLF DATA SEQUENCE YFHGDVADPL TLKKFVEYAM EKLQRIDVLV NNACRGSKGI LSSLLYEEFD DATA SEQUENCE YILSVGLKAP YELSRLCRDE LIKNKGRIIN IASTRAFQSE PDSEAYASAK DATA SEQUENCE GGIVALTHAL AMSLGPDVLV NCIAPGWINV TXXXEFTQED CAAIPAGKVG DATA SEQUENCE TPKDISNMVL FLCQQDFITG ETIIVDGGMS KRMIYHGDWN WFYKID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 0.560 119.279 118.700 0.031 0.000 1.784 2 N HA 0.468 5.208 4.740 -0.000 0.000 0.206 2 N C -0.563 174.961 175.510 0.024 0.000 1.201 2 N CA -0.190 52.880 53.050 0.033 0.000 1.029 2 N CB 0.091 38.608 38.487 0.051 0.000 1.344 2 N HN 0.548 nan 8.380 nan 0.000 0.412 3 R N -0.035 120.485 120.500 0.033 0.000 2.500 3 R HA 0.522 4.862 4.340 -0.000 0.000 0.277 3 R C 0.239 176.525 176.300 -0.022 0.000 1.026 3 R CA -0.514 55.587 56.100 0.001 0.000 1.058 3 R CB 0.809 31.111 30.300 0.003 0.000 1.078 3 R HN 0.365 nan 8.270 nan 0.000 0.509 4 G N 1.021 109.788 108.800 -0.056 0.000 2.319 4 G HA2 0.449 4.409 3.960 -0.000 0.000 0.308 4 G HA3 0.449 4.409 3.960 -0.000 0.000 0.308 4 G C -0.800 174.023 174.900 -0.129 0.000 1.117 4 G CA -0.328 44.728 45.100 -0.074 0.000 0.903 4 G HN 0.281 nan 8.290 nan 0.000 0.436 5 V N 4.215 124.043 119.914 -0.143 0.000 2.540 5 V HA 0.513 4.632 4.120 -0.000 0.000 0.302 5 V C 0.198 176.236 176.094 -0.094 0.000 1.035 5 V CA -0.747 61.402 62.300 -0.252 0.000 0.873 5 V CB 1.477 32.963 31.823 -0.562 0.000 0.992 5 V HN 0.784 nan 8.190 nan 0.000 0.428 6 I N 2.659 123.187 120.570 -0.070 0.000 2.441 6 I HA 0.914 5.084 4.170 -0.000 0.000 0.295 6 I C -0.980 175.236 176.117 0.164 0.000 0.994 6 I CA -0.816 60.532 61.300 0.080 0.000 1.144 6 I CB 2.028 40.008 38.000 -0.033 0.000 1.314 6 I HN 0.282 nan 8.210 nan 0.000 0.445 7 V N 3.680 123.796 119.914 0.337 0.000 2.709 7 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 7 V C 0.261 176.562 176.094 0.345 0.000 1.062 7 V CA -0.392 62.085 62.300 0.295 0.000 0.901 7 V CB 2.189 34.184 31.823 0.288 0.000 1.003 7 V HN 0.970 nan 8.190 nan 0.000 0.425 8 T N -0.136 114.556 114.554 0.230 0.000 2.928 8 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 8 T C 0.934 175.730 174.700 0.160 0.000 1.008 8 T CA 0.222 62.421 62.100 0.165 0.000 1.057 8 T CB 1.471 70.400 68.868 0.102 0.000 1.018 8 T HN 2.136 nan 8.240 nan 0.000 0.493 9 G N 0.788 109.701 108.800 0.187 0.000 2.249 9 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.273 9 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.273 9 G C 0.874 175.834 174.900 0.101 0.000 1.036 9 G CA 0.146 45.360 45.100 0.191 0.000 0.824 9 G HN 1.459 nan 8.290 nan 0.000 0.504 10 G N -0.502 108.448 108.800 0.249 0.000 2.813 10 G HA2 0.345 4.305 3.960 -0.000 0.000 0.209 10 G HA3 0.345 4.305 3.960 -0.000 0.000 0.209 10 G C 1.390 176.039 174.900 -0.418 0.000 1.150 10 G CA 1.024 46.098 45.100 -0.044 0.000 0.785 10 G HN 1.251 nan 8.290 nan 0.000 0.535 11 G N -0.443 108.348 108.800 -0.015 0.000 2.985 11 G HA2 0.392 4.352 3.960 -0.000 0.000 0.209 11 G HA3 0.392 4.352 3.960 -0.000 0.000 0.209 11 G C 0.341 175.168 174.900 -0.122 0.000 1.165 11 G CA 0.407 45.471 45.100 -0.059 0.000 0.776 11 G HN 0.752 nan 8.290 nan 0.000 0.541 12 H N -5.051 113.873 119.070 -0.244 0.000 3.017 12 H HA 0.593 5.149 4.556 -0.000 0.000 0.346 12 H C 0.875 176.112 175.328 -0.153 0.000 1.286 12 H CA -0.681 55.248 56.048 -0.198 0.000 1.120 12 H CB 0.777 30.487 29.762 -0.086 0.000 1.860 12 H HN 0.479 nan 8.280 nan 0.000 0.542 13 G N 0.555 109.257 108.800 -0.164 0.000 2.634 13 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.309 13 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.309 13 G C 1.044 175.830 174.900 -0.189 0.000 1.265 13 G CA 0.958 45.966 45.100 -0.153 0.000 0.998 13 G HN 0.798 nan 8.290 nan 0.000 0.551 14 I N 1.629 122.104 120.570 -0.157 0.000 2.226 14 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 14 I C 3.112 179.158 176.117 -0.118 0.000 1.100 14 I CA 1.903 63.143 61.300 -0.099 0.000 1.374 14 I CB -0.771 37.203 38.000 -0.044 0.000 1.057 14 I HN 0.615 nan 8.210 nan 0.000 0.413 15 G N 0.621 109.306 108.800 -0.192 0.000 2.422 15 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.218 15 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.218 15 G C 1.700 176.507 174.900 -0.154 0.000 1.146 15 G CA 0.754 45.776 45.100 -0.129 0.000 0.769 15 G HN 0.307 nan 8.290 nan 0.000 0.547 16 K N -0.250 119.966 120.400 -0.308 0.000 2.032 16 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 16 K C 2.541 179.025 176.600 -0.194 0.000 1.048 16 K CA 1.773 57.783 56.287 -0.463 0.000 0.927 16 K CB -0.139 31.957 32.500 -0.673 0.000 0.712 16 K HN 0.298 nan 8.250 nan 0.000 0.441 17 Q N 0.997 120.718 119.800 -0.131 0.000 2.119 17 Q HA -0.061 4.278 4.340 -0.000 0.000 0.201 17 Q C 1.813 177.821 176.000 0.014 0.000 0.972 17 Q CA 1.513 57.289 55.803 -0.044 0.000 0.847 17 Q CB -0.101 28.605 28.738 -0.052 0.000 0.903 17 Q HN 0.437 nan 8.270 nan 0.000 0.433 18 I N -0.642 119.947 120.570 0.032 0.000 2.226 18 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 18 I C 2.198 178.458 176.117 0.239 0.000 1.100 18 I CA 0.898 62.261 61.300 0.105 0.000 1.374 18 I CB -0.386 37.712 38.000 0.163 0.000 1.057 18 I HN 0.310 nan 8.210 nan 0.000 0.413 19 C N 0.638 120.079 119.300 0.235 0.000 2.413 19 C HA -0.175 4.284 4.460 -0.000 0.000 0.277 19 C C 2.759 177.915 174.990 0.277 0.000 1.228 19 C CA 0.685 59.888 59.018 0.308 0.000 1.731 19 C CB -1.032 26.895 27.740 0.312 0.000 2.042 19 C HN 0.452 nan 8.230 nan 0.000 0.468 20 L N 0.604 121.979 121.223 0.253 0.000 2.042 20 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 20 L C 2.270 179.202 176.870 0.103 0.000 1.076 20 L CA 1.653 56.601 54.840 0.180 0.000 0.749 20 L CB -0.761 41.394 42.059 0.161 0.000 0.893 20 L HN 0.336 nan 8.230 nan 0.000 0.432 21 D N -0.353 120.076 120.400 0.049 0.000 2.117 21 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 21 D C 2.068 178.326 176.300 -0.070 0.000 0.987 21 D CA 1.361 55.328 54.000 -0.056 0.000 0.829 21 D CB -0.217 40.485 40.800 -0.163 0.000 0.961 21 D HN 0.203 nan 8.370 nan 0.000 0.460 22 F N 0.391 120.380 119.950 0.065 0.000 2.186 22 F HA -0.055 4.471 4.527 -0.000 0.000 0.299 22 F C 2.291 178.125 175.800 0.057 0.000 1.090 22 F CA 0.434 58.473 58.000 0.064 0.000 1.307 22 F CB -0.131 38.917 39.000 0.079 0.000 1.019 22 F HN -0.061 nan 8.300 nan 0.000 0.489 23 L N -0.093 121.267 121.223 0.229 0.000 2.017 23 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 23 L C 2.447 179.371 176.870 0.091 0.000 1.073 23 L CA 1.798 56.717 54.840 0.132 0.000 0.745 23 L CB -0.678 41.428 42.059 0.079 0.000 0.894 23 L HN 0.186 nan 8.230 nan 0.000 0.432 24 E N 0.432 120.674 120.200 0.070 0.000 2.204 24 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 24 E C 1.997 178.624 176.600 0.044 0.000 0.989 24 E CA 0.967 57.393 56.400 0.042 0.000 0.824 24 E CB 0.051 29.765 29.700 0.023 0.000 0.756 24 E HN 0.453 nan 8.360 nan 0.000 0.477 25 A N -0.068 122.788 122.820 0.059 0.000 2.206 25 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 25 A C 1.709 179.345 177.584 0.086 0.000 1.158 25 A CA 0.938 53.014 52.037 0.064 0.000 0.761 25 A CB -0.351 18.690 19.000 0.068 0.000 0.801 25 A HN 0.499 nan 8.150 nan 0.000 0.473 26 G N -0.863 107.991 108.800 0.091 0.000 2.163 26 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.213 26 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.213 26 G C -0.355 174.601 174.900 0.094 0.000 0.991 26 G CA 0.117 45.264 45.100 0.078 0.000 0.653 26 G HN 0.479 nan 8.290 nan 0.000 0.518 27 D N 0.295 120.776 120.400 0.135 0.000 2.388 27 D HA 0.518 5.158 4.640 -0.000 0.000 0.254 27 D C 0.400 176.771 176.300 0.117 0.000 1.111 27 D CA -0.107 53.970 54.000 0.128 0.000 0.993 27 D CB 0.887 41.789 40.800 0.170 0.000 1.118 27 D HN 0.202 nan 8.370 nan 0.000 0.502 28 K N 0.229 120.690 120.400 0.103 0.000 2.182 28 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 28 K C -0.973 175.720 176.600 0.156 0.000 0.957 28 K CA -0.788 55.592 56.287 0.155 0.000 0.842 28 K CB 2.029 34.636 32.500 0.180 0.000 1.099 28 K HN 0.099 nan 8.250 nan 0.000 0.438 29 V N 2.132 122.192 119.914 0.243 0.000 2.638 29 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 29 V C -0.908 175.442 176.094 0.428 0.000 1.052 29 V CA -0.950 61.502 62.300 0.255 0.000 0.885 29 V CB 1.784 33.758 31.823 0.252 0.000 0.999 29 V HN 0.918 nan 8.190 nan 0.000 0.424 30 C N 7.058 126.593 119.300 0.391 0.000 2.369 30 C HA 0.892 5.352 4.460 -0.000 0.000 0.322 30 C C -0.561 174.815 174.990 0.643 0.000 1.258 30 C CA -0.776 58.543 59.018 0.501 0.000 1.487 30 C CB -0.047 27.864 27.740 0.284 0.000 2.165 30 C HN 0.823 nan 8.230 nan 0.000 0.483 31 F N 5.195 125.479 119.950 0.556 0.000 2.577 31 F HA 0.807 5.334 4.527 -0.000 0.000 0.318 31 F C -0.951 175.037 175.800 0.313 0.000 1.065 31 F CA -1.474 56.807 58.000 0.469 0.000 0.929 31 F CB 0.877 40.118 39.000 0.402 0.000 1.237 31 F HN 0.581 nan 8.300 nan 0.000 0.468 32 I N 1.921 122.460 120.570 -0.051 0.000 2.562 32 I HA 0.524 4.694 4.170 -0.000 0.000 0.301 32 I C -1.493 174.748 176.117 0.207 0.000 1.003 32 I CA -0.216 60.893 61.300 -0.318 0.000 1.127 32 I CB 1.560 38.911 38.000 -1.082 0.000 1.304 32 I HN 0.888 nan 8.210 nan 0.000 0.446 33 D N 4.820 125.419 120.400 0.331 0.000 2.706 33 D HA 0.119 4.759 4.640 -0.000 0.000 0.225 33 D C -0.178 176.359 176.300 0.395 0.000 1.241 33 D CA -0.463 53.804 54.000 0.445 0.000 0.784 33 D CB 2.351 43.543 40.800 0.654 0.000 1.521 33 D HN 0.528 nan 8.370 nan 0.000 0.461 34 I N 1.764 122.500 120.570 0.275 0.000 2.928 34 I HA 0.026 4.195 4.170 -0.000 0.000 0.266 34 I C 0.206 176.532 176.117 0.347 0.000 1.234 34 I CA 0.772 62.219 61.300 0.245 0.000 1.483 34 I CB -0.034 38.056 38.000 0.149 0.000 1.097 34 I HN 0.289 nan 8.210 nan 0.000 0.455 35 D N -0.105 120.450 120.400 0.257 0.000 2.427 35 D HA 0.068 4.707 4.640 -0.000 0.000 0.226 35 D C 1.157 177.481 176.300 0.040 0.000 1.076 35 D CA -0.077 53.993 54.000 0.117 0.000 0.849 35 D CB 0.805 41.617 40.800 0.021 0.000 1.052 35 D HN 0.225 nan 8.370 nan 0.000 0.515 36 E N 3.132 123.265 120.200 -0.112 0.000 2.051 36 E HA -0.263 4.086 4.350 -0.000 0.000 0.192 36 E C 1.430 177.945 176.600 -0.141 0.000 0.991 36 E CA 0.971 57.256 56.400 -0.191 0.000 0.799 36 E CB 0.264 29.660 29.700 -0.506 0.000 0.748 36 E HN 0.218 nan 8.360 nan 0.000 0.449 37 K N 1.383 121.719 120.400 -0.106 0.000 2.002 37 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 37 K C 2.262 178.824 176.600 -0.063 0.000 1.048 37 K CA 2.244 58.489 56.287 -0.069 0.000 0.930 37 K CB -0.404 32.067 32.500 -0.048 0.000 0.714 37 K HN 0.218 nan 8.250 nan 0.000 0.438 38 R N -0.397 120.067 120.500 -0.060 0.000 2.092 38 R HA 0.020 4.359 4.340 -0.000 0.000 0.231 38 R C 1.922 178.208 176.300 -0.023 0.000 1.119 38 R CA 1.800 57.881 56.100 -0.032 0.000 0.970 38 R CB -0.523 29.759 30.300 -0.029 0.000 0.864 38 R HN 0.054 nan 8.270 nan 0.000 0.440 39 S N 1.197 116.805 115.700 -0.153 0.000 2.371 39 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 39 S C 2.182 176.629 174.600 -0.255 0.000 1.029 39 S CA 0.830 58.880 58.200 -0.251 0.000 0.978 39 S CB -0.038 62.446 63.200 -1.194 0.000 0.833 39 S HN 0.562 nan 8.310 nan 0.000 0.466 40 A N 2.239 124.877 122.820 -0.303 0.000 1.902 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 40 A C 1.798 179.409 177.584 0.046 0.000 1.181 40 A CA 1.717 53.738 52.037 -0.028 0.000 0.623 40 A CB -0.725 18.292 19.000 0.029 0.000 0.818 40 A HN 0.324 nan 8.150 nan 0.000 0.443 41 D N -0.988 119.437 120.400 0.042 0.000 2.104 41 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 41 D C 1.577 177.965 176.300 0.146 0.000 0.994 41 D CA 1.282 55.327 54.000 0.074 0.000 0.830 41 D CB -0.479 40.355 40.800 0.057 0.000 0.959 41 D HN 0.418 nan 8.370 nan 0.000 0.452 42 F N 1.483 121.440 119.950 0.010 0.000 2.161 42 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 42 F C 2.065 177.912 175.800 0.078 0.000 1.089 42 F CA 1.380 59.393 58.000 0.022 0.000 1.282 42 F CB -0.442 38.544 39.000 -0.022 0.000 1.010 42 F HN -0.055 nan 8.300 nan 0.000 0.485 43 A N -0.382 122.457 122.820 0.033 0.000 2.123 43 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 43 A C 1.126 178.676 177.584 -0.058 0.000 1.152 43 A CA 0.044 52.050 52.037 -0.052 0.000 0.728 43 A CB -0.574 18.520 19.000 0.157 0.000 0.814 43 A HN 0.191 nan 8.150 nan 0.000 0.464 44 K N 1.283 121.680 120.400 -0.006 0.000 2.451 44 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 44 K C 0.157 176.738 176.600 -0.031 0.000 1.020 44 K CA 0.389 56.674 56.287 -0.004 0.000 1.008 44 K CB 0.021 32.533 32.500 0.020 0.000 0.917 44 K HN 0.281 nan 8.250 nan 0.000 0.478 45 E N 2.038 122.218 120.200 -0.033 0.000 2.722 45 E HA -0.289 4.061 4.350 -0.000 0.000 0.265 45 E C -0.909 175.654 176.600 -0.063 0.000 1.081 45 E CA 0.886 57.263 56.400 -0.037 0.000 0.781 45 E CB -0.941 28.749 29.700 -0.017 0.000 1.372 45 E HN 0.590 nan 8.360 nan 0.000 0.423 46 R N -0.195 120.241 120.500 -0.106 0.000 2.415 46 R HA 0.211 4.551 4.340 -0.000 0.000 0.292 46 R C -1.875 174.303 176.300 -0.203 0.000 1.295 46 R CA -1.666 54.349 56.100 -0.142 0.000 1.137 46 R CB 1.153 31.338 30.300 -0.193 0.000 1.135 46 R HN -0.171 nan 8.270 nan 0.000 0.560 47 P HA -0.091 nan 4.420 nan 0.000 0.222 47 P C 0.275 177.357 177.300 -0.363 0.000 1.147 47 P CA 0.966 63.939 63.100 -0.212 0.000 0.790 47 P CB 0.341 31.989 31.700 -0.086 0.000 0.780 48 N N -0.882 117.664 118.700 -0.257 0.000 2.268 48 N HA 0.080 4.820 4.740 -0.000 0.000 0.204 48 N C -0.094 175.273 175.510 -0.237 0.000 1.124 48 N CA 0.086 53.035 53.050 -0.169 0.000 0.838 48 N CB 0.233 38.717 38.487 -0.004 0.000 0.994 48 N HN 0.156 nan 8.380 nan 0.000 0.489 49 L N 0.833 121.780 121.223 -0.460 0.000 2.343 49 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 49 L C -1.503 175.168 176.870 -0.331 0.000 0.996 49 L CA -0.607 54.098 54.840 -0.226 0.000 0.831 49 L CB 0.501 42.436 42.059 -0.206 0.000 1.232 49 L HN -0.192 nan 8.230 nan 0.000 0.413 50 F N 5.029 125.121 119.950 0.236 0.000 2.482 50 F HA 0.441 4.967 4.527 -0.000 0.000 0.331 50 F C -0.631 175.301 175.800 0.220 0.000 1.115 50 F CA -0.564 57.585 58.000 0.249 0.000 0.955 50 F CB 1.477 40.606 39.000 0.215 0.000 1.136 50 F HN 0.418 nan 8.300 nan 0.000 0.452 51 Y N 3.847 124.210 120.300 0.105 0.000 2.387 51 Y HA 0.590 5.140 4.550 -0.000 0.000 0.336 51 Y C -1.789 174.040 175.900 -0.119 0.000 1.067 51 Y CA -2.308 55.540 58.100 -0.420 0.000 1.114 51 Y CB 1.287 39.489 38.460 -0.430 0.000 1.208 51 Y HN 0.504 nan 8.280 nan 0.000 0.458 52 F N 6.701 125.981 119.950 -1.117 0.000 2.499 52 F HA 0.320 4.846 4.527 -0.000 0.000 0.333 52 F C -1.154 173.869 175.800 -1.295 0.000 1.138 52 F CA -0.778 56.580 58.000 -1.070 0.000 0.945 52 F CB 0.487 39.213 39.000 -0.455 0.000 1.181 52 F HN 0.722 nan 8.300 nan 0.000 0.435 53 H N 4.385 122.488 119.070 -1.611 0.000 2.690 53 H HA 0.676 5.232 4.556 -0.000 0.000 0.314 53 H C -0.153 174.821 175.328 -0.591 0.000 1.069 53 H CA 0.251 55.798 56.048 -0.835 0.000 1.436 53 H CB 0.699 30.195 29.762 -0.444 0.000 1.462 53 H HN 0.897 nan 8.280 nan 0.000 0.511 54 G N 3.509 111.952 108.800 -0.596 0.000 2.368 54 G HA2 0.202 4.162 3.960 -0.000 0.000 0.293 54 G HA3 0.202 4.162 3.960 -0.000 0.000 0.293 54 G C -1.790 172.993 174.900 -0.196 0.000 1.467 54 G CA -0.894 43.946 45.100 -0.432 0.000 0.804 54 G HN 0.619 nan 8.290 nan 0.000 0.535 55 D N 0.386 120.719 120.400 -0.111 0.000 2.280 55 D HA 0.366 5.005 4.640 -0.000 0.000 0.236 55 D C 1.808 178.102 176.300 -0.010 0.000 1.082 55 D CA -0.137 53.852 54.000 -0.018 0.000 0.834 55 D CB 1.788 42.613 40.800 0.042 0.000 1.100 55 D HN 0.618 nan 8.370 nan 0.000 0.486 56 V N 2.584 122.483 119.914 -0.025 0.000 3.078 56 V HA -0.038 4.082 4.120 -0.000 0.000 0.265 56 V C 1.960 178.024 176.094 -0.050 0.000 1.122 56 V CA 1.421 63.700 62.300 -0.034 0.000 1.141 56 V CB -1.014 30.786 31.823 -0.039 0.000 0.735 56 V HN 0.510 nan 8.190 nan 0.000 0.498 57 A N 0.297 123.070 122.820 -0.079 0.000 2.070 57 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 57 A C 1.344 178.920 177.584 -0.014 0.000 1.159 57 A CA 1.451 53.416 52.037 -0.120 0.000 0.656 57 A CB -0.473 18.416 19.000 -0.184 0.000 0.800 57 A HN 0.618 nan 8.150 nan 0.000 0.453 58 D N -0.825 119.586 120.400 0.019 0.000 2.317 58 D HA 0.253 4.893 4.640 -0.000 0.000 0.234 58 D C -1.671 174.647 176.300 0.030 0.000 1.112 58 D CA -2.246 51.775 54.000 0.036 0.000 0.840 58 D CB 1.545 42.371 40.800 0.043 0.000 1.078 58 D HN 0.032 nan 8.370 nan 0.000 0.486 59 P HA -0.122 nan 4.420 nan 0.000 0.217 59 P C 1.806 179.123 177.300 0.028 0.000 1.150 59 P CA 0.730 63.847 63.100 0.029 0.000 0.832 59 P CB 0.508 32.228 31.700 0.032 0.000 0.787 60 L N -0.778 120.465 121.223 0.033 0.000 2.083 60 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 60 L C 2.557 179.456 176.870 0.048 0.000 1.083 60 L CA 1.788 56.648 54.840 0.034 0.000 0.752 60 L CB -1.773 40.307 42.059 0.035 0.000 0.899 60 L HN 0.015 nan 8.230 nan 0.000 0.433 61 T N 0.380 114.970 114.554 0.060 0.000 2.821 61 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 61 T C 2.005 176.755 174.700 0.083 0.000 1.046 61 T CA 1.061 63.223 62.100 0.102 0.000 1.139 61 T CB -0.173 68.749 68.868 0.091 0.000 0.871 61 T HN 0.196 nan 8.240 nan 0.000 0.454 62 L N 0.671 121.928 121.223 0.058 0.000 2.046 62 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 62 L C 2.650 179.529 176.870 0.016 0.000 1.077 62 L CA 1.403 56.284 54.840 0.069 0.000 0.747 62 L CB -0.481 41.606 42.059 0.046 0.000 0.896 62 L HN 0.206 nan 8.230 nan 0.000 0.432 63 K N 0.675 121.069 120.400 -0.009 0.000 2.057 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 63 K C 2.149 178.705 176.600 -0.072 0.000 1.049 63 K CA 1.354 57.614 56.287 -0.045 0.000 0.931 63 K CB 0.069 32.554 32.500 -0.025 0.000 0.714 63 K HN 0.141 nan 8.250 nan 0.000 0.440 64 K N -0.244 120.134 120.400 -0.037 0.000 2.097 64 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 64 K C 2.002 178.423 176.600 -0.298 0.000 1.049 64 K CA 1.603 57.864 56.287 -0.044 0.000 0.933 64 K CB -0.229 32.347 32.500 0.126 0.000 0.717 64 K HN 0.244 nan 8.250 nan 0.000 0.442 65 F N 1.065 120.594 119.950 -0.702 0.000 2.146 65 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 65 F C 1.897 177.407 175.800 -0.484 0.000 1.096 65 F CA 0.838 58.174 58.000 -1.107 0.000 1.275 65 F CB 0.038 38.541 39.000 -0.830 0.000 1.008 65 F HN -0.277 nan 8.300 nan 0.000 0.480 66 V N 0.795 120.382 119.914 -0.546 0.000 2.427 66 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 66 V C 2.088 177.964 176.094 -0.363 0.000 1.051 66 V CA 2.230 64.210 62.300 -0.535 0.000 1.048 66 V CB -0.692 30.933 31.823 -0.329 0.000 0.666 66 V HN 0.375 nan 8.190 nan 0.000 0.456 67 E N -0.872 119.182 120.200 -0.243 0.000 2.077 67 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 67 E C 2.096 178.611 176.600 -0.142 0.000 0.989 67 E CA 1.709 58.015 56.400 -0.157 0.000 0.800 67 E CB -0.260 29.391 29.700 -0.082 0.000 0.746 67 E HN 0.747 nan 8.360 nan 0.000 0.452 68 Y N 1.164 121.302 120.300 -0.270 0.000 2.145 68 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 68 Y C 2.221 177.966 175.900 -0.259 0.000 1.145 68 Y CA 1.432 59.418 58.100 -0.190 0.000 1.148 68 Y CB -0.411 37.987 38.460 -0.102 0.000 0.981 68 Y HN -0.004 nan 8.280 nan 0.000 0.507 69 A N 0.332 122.949 122.820 -0.338 0.000 1.908 69 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 69 A C 2.205 179.550 177.584 -0.398 0.000 1.181 69 A CA 2.070 53.853 52.037 -0.423 0.000 0.627 69 A CB -0.721 17.951 19.000 -0.547 0.000 0.818 69 A HN 0.508 nan 8.150 nan 0.000 0.445 70 M N -0.394 119.007 119.600 -0.332 0.000 2.213 70 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 70 M C 1.883 178.017 176.300 -0.277 0.000 1.062 70 M CA 1.402 56.544 55.300 -0.264 0.000 1.105 70 M CB -1.347 31.129 32.600 -0.206 0.000 1.385 70 M HN 0.552 nan 8.290 nan 0.000 0.417 71 E N -0.289 119.720 120.200 -0.318 0.000 2.072 71 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 71 E C 2.024 178.370 176.600 -0.423 0.000 0.985 71 E CA 0.827 57.037 56.400 -0.317 0.000 0.801 71 E CB 0.122 29.647 29.700 -0.291 0.000 0.750 71 E HN 0.317 nan 8.360 nan 0.000 0.452 72 K N 0.294 120.305 120.400 -0.648 0.000 2.137 72 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 72 K C 2.133 178.327 176.600 -0.677 0.000 1.052 72 K CA 0.650 56.390 56.287 -0.911 0.000 0.961 72 K CB 0.022 31.564 32.500 -1.597 0.000 0.741 72 K HN 0.174 nan 8.250 nan 0.000 0.452 73 L N 0.472 121.413 121.223 -0.469 0.000 2.354 73 L HA 0.030 4.369 4.340 -0.000 0.000 0.212 73 L C 0.626 177.387 176.870 -0.182 0.000 1.091 73 L CA 0.194 54.879 54.840 -0.258 0.000 0.828 73 L CB -0.136 41.804 42.059 -0.197 0.000 0.973 73 L HN 0.098 nan 8.230 nan 0.000 0.461 74 Q N 0.091 119.771 119.800 -0.200 0.000 2.253 74 Q HA -0.228 4.112 4.340 -0.000 0.000 0.186 74 Q C 0.059 175.987 176.000 -0.119 0.000 0.624 74 Q CA 1.799 57.515 55.803 -0.146 0.000 1.417 74 Q CB -1.082 27.589 28.738 -0.113 0.000 1.543 74 Q HN 0.766 nan 8.270 nan 0.000 0.809 75 R N -1.130 119.297 120.500 -0.121 0.000 2.663 75 R HA 0.791 5.131 4.340 -0.000 0.000 0.267 75 R C -0.982 175.248 176.300 -0.116 0.000 1.038 75 R CA -0.887 55.150 56.100 -0.104 0.000 0.886 75 R CB 1.191 31.446 30.300 -0.075 0.000 1.249 75 R HN 0.012 nan 8.270 nan 0.000 0.463 76 I N 1.851 122.353 120.570 -0.113 0.000 2.410 76 I HA 0.255 4.424 4.170 -0.000 0.000 0.286 76 I C -0.202 175.857 176.117 -0.097 0.000 1.009 76 I CA -0.536 60.692 61.300 -0.121 0.000 1.111 76 I CB 2.156 40.070 38.000 -0.144 0.000 1.262 76 I HN 0.746 nan 8.210 nan 0.000 0.443 77 D N 4.276 124.618 120.400 -0.097 0.000 2.422 77 D HA 0.180 4.820 4.640 -0.000 0.000 0.218 77 D C -0.005 176.246 176.300 -0.081 0.000 1.047 77 D CA 0.971 54.926 54.000 -0.076 0.000 0.885 77 D CB 1.690 42.453 40.800 -0.061 0.000 1.035 77 D HN 0.156 nan 8.370 nan 0.000 0.502 78 V N 1.929 121.768 119.914 -0.126 0.000 2.733 78 V HA 0.313 4.432 4.120 -0.000 0.000 0.306 78 V C -1.125 174.893 176.094 -0.126 0.000 1.084 78 V CA -0.916 61.306 62.300 -0.131 0.000 0.905 78 V CB 2.884 34.560 31.823 -0.245 0.000 1.010 78 V HN -0.040 nan 8.190 nan 0.000 0.424 79 L N 6.084 127.269 121.223 -0.064 0.000 2.333 79 L HA 0.819 5.158 4.340 -0.000 0.000 0.280 79 L C -0.862 176.018 176.870 0.017 0.000 1.004 79 L CA -0.121 54.701 54.840 -0.029 0.000 0.820 79 L CB 1.877 43.919 42.059 -0.029 0.000 1.247 79 L HN 0.436 nan 8.230 nan 0.000 0.416 80 V N 5.227 125.173 119.914 0.053 0.000 2.350 80 V HA 0.483 4.603 4.120 -0.000 0.000 0.285 80 V C -0.357 175.795 176.094 0.097 0.000 1.014 80 V CA -0.710 61.645 62.300 0.093 0.000 0.831 80 V CB 1.242 33.152 31.823 0.145 0.000 1.000 80 V HN 0.738 nan 8.190 nan 0.000 0.433 81 N N 4.371 123.114 118.700 0.072 0.000 2.420 81 N HA 0.286 5.026 4.740 -0.000 0.000 0.249 81 N C -0.655 174.884 175.510 0.049 0.000 1.033 81 N CA -0.060 53.025 53.050 0.058 0.000 0.944 81 N CB 1.381 39.887 38.487 0.032 0.000 1.113 81 N HN 0.760 nan 8.380 nan 0.000 0.502 82 N N 1.098 119.832 118.700 0.055 0.000 2.410 82 N HA 0.566 5.305 4.740 -0.000 0.000 0.287 82 N C -1.905 173.632 175.510 0.044 0.000 1.044 82 N CA -0.640 52.436 53.050 0.043 0.000 0.881 82 N CB 1.450 39.965 38.487 0.047 0.000 1.405 82 N HN 0.429 nan 8.380 nan 0.000 0.490 83 A N 2.715 125.555 122.820 0.033 0.000 2.446 83 A HA 0.363 4.683 4.320 -0.000 0.000 0.282 83 A C 0.209 177.846 177.584 0.089 0.000 1.102 83 A CA -0.681 51.386 52.037 0.051 0.000 0.737 83 A CB 0.034 19.033 19.000 -0.002 0.000 1.212 83 A HN 0.862 nan 8.150 nan 0.000 0.434 84 C N 1.035 120.429 119.300 0.157 0.000 2.563 84 C HA 0.108 4.568 4.460 -0.000 0.000 0.268 84 C C 1.398 176.531 174.990 0.238 0.000 1.365 84 C CA 0.043 59.188 59.018 0.211 0.000 1.754 84 C CB -1.210 26.683 27.740 0.255 0.000 1.932 84 C HN 0.818 nan 8.230 nan 0.000 0.536 85 R N 1.608 122.225 120.500 0.194 0.000 2.549 85 R HA 0.230 4.569 4.340 -0.000 0.000 0.336 85 R C 0.839 177.271 176.300 0.220 0.000 0.891 85 R CA 0.230 56.434 56.100 0.174 0.000 1.102 85 R CB -0.010 30.383 30.300 0.154 0.000 0.899 85 R HN 0.565 nan 8.270 nan 0.000 0.407 86 G N 0.933 109.803 108.800 0.117 0.000 2.562 86 G HA2 0.350 4.310 3.960 -0.000 0.000 0.275 86 G HA3 0.350 4.310 3.960 -0.000 0.000 0.275 86 G C -0.559 174.379 174.900 0.064 0.000 1.196 86 G CA -0.233 44.877 45.100 0.017 0.000 0.908 86 G HN 0.514 nan 8.290 nan 0.000 0.524 87 S N -1.509 114.213 115.700 0.037 0.000 2.672 87 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 87 S C -0.377 174.245 174.600 0.036 0.000 1.171 87 S CA -0.769 57.466 58.200 0.059 0.000 0.817 87 S CB 1.211 64.469 63.200 0.097 0.000 1.150 87 S HN 0.612 nan 8.310 nan 0.000 0.478 88 K N -0.194 120.238 120.400 0.053 0.000 2.762 88 K HA 0.795 5.115 4.320 -0.000 0.000 0.292 88 K C 0.503 177.153 176.600 0.083 0.000 1.008 88 K CA -0.457 55.859 56.287 0.048 0.000 1.142 88 K CB 0.538 33.062 32.500 0.040 0.000 1.490 88 K HN 0.766 nan 8.250 nan 0.000 0.581 89 G N -0.265 108.583 108.800 0.080 0.000 2.726 89 G HA2 0.132 4.092 3.960 -0.000 0.000 0.198 89 G HA3 0.132 4.092 3.960 -0.000 0.000 0.198 89 G C 0.163 175.108 174.900 0.075 0.000 1.195 89 G CA -0.607 44.558 45.100 0.108 0.000 0.951 89 G HN 0.501 nan 8.290 nan 0.000 0.532 90 I N 0.702 121.309 120.570 0.060 0.000 2.493 90 I HA 0.033 4.203 4.170 -0.000 0.000 0.254 90 I C 2.281 178.414 176.117 0.026 0.000 1.160 90 I CA 0.852 62.172 61.300 0.033 0.000 1.445 90 I CB -0.047 37.964 38.000 0.018 0.000 1.086 90 I HN 0.298 nan 8.210 nan 0.000 0.433 91 L N -0.562 120.678 121.223 0.027 0.000 2.217 91 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 91 L C 2.188 179.071 176.870 0.021 0.000 1.107 91 L CA 0.725 55.578 54.840 0.021 0.000 0.783 91 L CB -0.392 41.679 42.059 0.019 0.000 0.919 91 L HN 0.083 nan 8.230 nan 0.000 0.442 92 S N -1.129 114.587 115.700 0.027 0.000 2.593 92 S HA -0.018 4.452 4.470 -0.000 0.000 0.217 92 S C 1.095 175.713 174.600 0.030 0.000 0.966 92 S CA 0.227 58.443 58.200 0.027 0.000 0.914 92 S CB 0.098 63.316 63.200 0.031 0.000 0.776 92 S HN 0.397 nan 8.310 nan 0.000 0.523 93 S N 1.031 116.749 115.700 0.030 0.000 3.631 93 S HA -0.194 4.276 4.470 -0.000 0.000 0.366 93 S C 0.050 174.677 174.600 0.045 0.000 0.993 93 S CA -0.147 58.071 58.200 0.030 0.000 1.167 93 S CB -1.646 61.568 63.200 0.023 0.000 0.909 93 S HN 0.538 nan 8.310 nan 0.000 0.478 94 L N 2.722 123.982 121.223 0.062 0.000 2.584 94 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 94 L C 0.471 177.400 176.870 0.098 0.000 1.195 94 L CA 0.133 55.026 54.840 0.088 0.000 0.920 94 L CB 0.146 42.281 42.059 0.127 0.000 1.173 94 L HN 0.424 nan 8.230 nan 0.000 0.489 95 L N 3.693 124.976 121.223 0.100 0.000 2.473 95 L HA 0.156 4.496 4.340 -0.000 0.000 0.268 95 L C 1.197 178.175 176.870 0.180 0.000 1.215 95 L CA 0.048 54.960 54.840 0.121 0.000 0.823 95 L CB -0.448 41.674 42.059 0.105 0.000 1.099 95 L HN 0.651 nan 8.230 nan 0.000 0.483 96 Y N 0.192 120.523 120.300 0.051 0.000 2.102 96 Y HA -0.309 4.240 4.550 -0.000 0.000 0.280 96 Y C 2.198 178.185 175.900 0.146 0.000 1.178 96 Y CA 2.312 60.453 58.100 0.067 0.000 1.146 96 Y CB 0.085 38.559 38.460 0.024 0.000 0.968 96 Y HN 0.861 nan 8.280 nan 0.000 0.504 97 E N 0.121 120.520 120.200 0.331 0.000 2.150 97 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 97 E C 1.991 178.701 176.600 0.183 0.000 0.985 97 E CA 1.603 58.153 56.400 0.251 0.000 0.814 97 E CB -0.145 29.671 29.700 0.193 0.000 0.752 97 E HN 0.632 nan 8.360 nan 0.000 0.466 98 E N -0.582 119.719 120.200 0.168 0.000 2.112 98 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 98 E C 1.650 178.361 176.600 0.185 0.000 0.979 98 E CA 0.353 56.847 56.400 0.157 0.000 0.814 98 E CB -0.140 29.627 29.700 0.112 0.000 0.762 98 E HN 0.219 nan 8.360 nan 0.000 0.460 99 F N 2.337 122.294 119.950 0.012 0.000 2.095 99 F HA -0.249 4.277 4.527 -0.000 0.000 0.298 99 F C 1.964 177.721 175.800 -0.072 0.000 1.104 99 F CA 2.052 60.027 58.000 -0.042 0.000 1.232 99 F CB -0.107 38.826 39.000 -0.112 0.000 0.987 99 F HN -0.056 nan 8.300 nan 0.000 0.475 100 D N -1.133 119.322 120.400 0.092 0.000 2.149 100 D HA -0.310 4.329 4.640 -0.000 0.000 0.198 100 D C 2.151 178.447 176.300 -0.007 0.000 0.990 100 D CA 1.612 55.609 54.000 -0.006 0.000 0.839 100 D CB -0.543 40.265 40.800 0.013 0.000 0.948 100 D HN 0.475 nan 8.370 nan 0.000 0.460 101 Y N 0.479 120.754 120.300 -0.040 0.000 2.181 101 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 101 Y C 1.988 177.845 175.900 -0.072 0.000 1.146 101 Y CA 1.237 59.317 58.100 -0.032 0.000 1.164 101 Y CB -0.146 38.314 38.460 -0.001 0.000 0.982 101 Y HN 0.016 nan 8.280 nan 0.000 0.515 102 I N 0.189 120.713 120.570 -0.076 0.000 2.208 102 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 102 I C 2.384 178.324 176.117 -0.295 0.000 1.097 102 I CA 1.414 62.602 61.300 -0.188 0.000 1.363 102 I CB -1.413 36.491 38.000 -0.159 0.000 1.051 102 I HN 0.362 nan 8.210 nan 0.000 0.413 103 L N -0.008 121.014 121.223 -0.335 0.000 2.083 103 L HA -0.181 4.158 4.340 -0.000 0.000 0.209 103 L C 2.626 179.366 176.870 -0.217 0.000 1.083 103 L CA 1.064 55.730 54.840 -0.290 0.000 0.752 103 L CB -0.599 41.302 42.059 -0.263 0.000 0.899 103 L HN 0.187 nan 8.230 nan 0.000 0.433 104 S N -0.317 115.246 115.700 -0.227 0.000 2.370 104 S HA -0.150 4.319 4.470 -0.000 0.000 0.226 104 S C 1.977 176.435 174.600 -0.238 0.000 1.033 104 S CA 1.308 59.381 58.200 -0.211 0.000 1.011 104 S CB -0.211 62.852 63.200 -0.230 0.000 0.852 104 S HN 0.187 nan 8.310 nan 0.000 0.457 105 V N 0.879 120.587 119.914 -0.343 0.000 2.488 105 V HA 0.034 4.154 4.120 -0.000 0.000 0.246 105 V C 2.369 178.365 176.094 -0.164 0.000 1.046 105 V CA 1.712 63.854 62.300 -0.263 0.000 1.053 105 V CB -0.881 30.751 31.823 -0.320 0.000 0.679 105 V HN 0.582 nan 8.190 nan 0.000 0.458 106 G N -1.575 107.114 108.800 -0.186 0.000 2.796 106 G HA2 0.110 4.070 3.960 -0.000 0.000 0.210 106 G HA3 0.110 4.070 3.960 -0.000 0.000 0.210 106 G C 1.127 175.939 174.900 -0.147 0.000 1.146 106 G CA 0.719 45.716 45.100 -0.171 0.000 0.779 106 G HN 0.386 nan 8.290 nan 0.000 0.535 107 L N -1.245 119.901 121.223 -0.129 0.000 2.658 107 L HA 0.459 4.798 4.340 -0.000 0.000 0.222 107 L C 2.132 178.981 176.870 -0.035 0.000 1.033 107 L CA 0.804 55.586 54.840 -0.096 0.000 0.949 107 L CB -0.369 41.612 42.059 -0.130 0.000 1.698 107 L HN -0.079 nan 8.230 nan 0.000 0.498 108 K N 0.275 120.649 120.400 -0.043 0.000 2.057 108 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 108 K C 1.947 178.579 176.600 0.054 0.000 1.050 108 K CA 1.400 57.700 56.287 0.021 0.000 0.935 108 K CB -0.268 32.228 32.500 -0.007 0.000 0.715 108 K HN 0.405 nan 8.250 nan 0.000 0.439 109 A N 2.042 124.860 122.820 -0.004 0.000 1.902 109 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 109 A C -0.510 177.082 177.584 0.013 0.000 1.181 109 A CA 1.204 53.242 52.037 0.001 0.000 0.623 109 A CB -1.374 17.612 19.000 -0.023 0.000 0.818 109 A HN 0.145 nan 8.150 nan 0.000 0.443 110 P HA -0.167 nan 4.420 nan 0.000 0.217 110 P C 1.500 178.810 177.300 0.017 0.000 1.150 110 P CA 1.254 64.363 63.100 0.014 0.000 0.832 110 P CB -0.200 31.505 31.700 0.009 0.000 0.787 111 Y N 1.234 121.511 120.300 -0.038 0.000 2.114 111 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 111 Y C 2.561 178.446 175.900 -0.025 0.000 1.143 111 Y CA 1.902 59.980 58.100 -0.035 0.000 1.135 111 Y CB -0.474 37.962 38.460 -0.040 0.000 0.980 111 Y HN -0.150 nan 8.280 nan 0.000 0.499 112 E N 0.515 120.609 120.200 -0.176 0.000 2.110 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 112 E C 1.993 178.458 176.600 -0.226 0.000 0.988 112 E CA 1.744 58.000 56.400 -0.240 0.000 0.804 112 E CB -0.528 29.161 29.700 -0.019 0.000 0.745 112 E HN 0.637 nan 8.360 nan 0.000 0.458 113 L N -0.111 121.034 121.223 -0.130 0.000 2.093 113 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 113 L C 2.453 179.234 176.870 -0.148 0.000 1.085 113 L CA 1.196 55.978 54.840 -0.096 0.000 0.755 113 L CB -0.342 41.712 42.059 -0.008 0.000 0.904 113 L HN 0.094 nan 8.230 nan 0.000 0.435 114 S N -0.563 115.026 115.700 -0.185 0.000 2.368 114 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 114 S C 2.059 176.511 174.600 -0.247 0.000 1.030 114 S CA 1.174 59.262 58.200 -0.187 0.000 0.999 114 S CB -0.257 62.847 63.200 -0.160 0.000 0.844 114 S HN 0.340 nan 8.310 nan 0.000 0.459 115 R N 0.855 121.109 120.500 -0.410 0.000 2.066 115 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 115 R C 2.182 178.357 176.300 -0.208 0.000 1.131 115 R CA 1.026 56.909 56.100 -0.361 0.000 0.955 115 R CB -0.393 29.585 30.300 -0.538 0.000 0.851 115 R HN 0.351 nan 8.270 nan 0.000 0.432 116 L N -0.182 120.926 121.223 -0.192 0.000 2.079 116 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 116 L C 2.135 178.924 176.870 -0.135 0.000 1.081 116 L CA 0.935 55.690 54.840 -0.141 0.000 0.752 116 L CB -0.143 41.836 42.059 -0.133 0.000 0.896 116 L HN 0.347 nan 8.230 nan 0.000 0.433 117 C N -1.372 117.844 119.300 -0.140 0.000 2.697 117 C HA 0.065 4.525 4.460 -0.000 0.000 0.267 117 C C 2.630 177.557 174.990 -0.105 0.000 1.278 117 C CA -0.511 58.431 59.018 -0.127 0.000 1.708 117 C CB -0.970 26.694 27.740 -0.128 0.000 1.860 117 C HN 0.409 nan 8.230 nan 0.000 0.589 118 R N 1.886 122.324 120.500 -0.103 0.000 2.097 118 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 118 R C 1.475 177.737 176.300 -0.064 0.000 1.135 118 R CA 2.173 58.224 56.100 -0.081 0.000 0.934 118 R CB -0.244 30.009 30.300 -0.078 0.000 0.846 118 R HN 0.412 nan 8.270 nan 0.000 0.431 119 D N -0.167 120.195 120.400 -0.063 0.000 2.144 119 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 119 D C 1.807 178.075 176.300 -0.054 0.000 0.978 119 D CA 1.165 55.134 54.000 -0.052 0.000 0.833 119 D CB -0.212 40.559 40.800 -0.049 0.000 0.961 119 D HN 0.323 nan 8.370 nan 0.000 0.470 120 E N 0.643 120.802 120.200 -0.068 0.000 2.051 120 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 120 E C 2.160 178.722 176.600 -0.064 0.000 0.991 120 E CA 0.712 57.069 56.400 -0.071 0.000 0.799 120 E CB -0.326 29.320 29.700 -0.091 0.000 0.748 120 E HN 0.212 nan 8.360 nan 0.000 0.449 121 L N 0.067 121.251 121.223 -0.065 0.000 2.083 121 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 121 L C 2.492 179.338 176.870 -0.040 0.000 1.083 121 L CA 0.949 55.756 54.840 -0.054 0.000 0.752 121 L CB -0.355 41.671 42.059 -0.055 0.000 0.899 121 L HN 0.228 nan 8.230 nan 0.000 0.433 122 I N -0.078 120.470 120.570 -0.037 0.000 2.179 122 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 122 I C 2.702 178.804 176.117 -0.025 0.000 1.088 122 I CA 1.375 62.659 61.300 -0.027 0.000 1.357 122 I CB -0.276 37.709 38.000 -0.025 0.000 1.051 122 I HN 0.241 nan 8.210 nan 0.000 0.409 123 K N 0.967 121.349 120.400 -0.031 0.000 2.063 123 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 123 K C 1.436 178.020 176.600 -0.027 0.000 1.048 123 K CA 1.687 57.957 56.287 -0.029 0.000 0.928 123 K CB 0.012 32.491 32.500 -0.035 0.000 0.713 123 K HN 0.263 nan 8.250 nan 0.000 0.442 124 N N 1.045 119.726 118.700 -0.032 0.000 2.336 124 N HA 0.011 4.750 4.740 -0.000 0.000 0.189 124 N C -0.725 174.772 175.510 -0.022 0.000 1.113 124 N CA 0.321 53.353 53.050 -0.029 0.000 0.858 124 N CB 0.496 38.960 38.487 -0.039 0.000 0.970 124 N HN 0.155 nan 8.380 nan 0.000 0.471 125 K N 0.054 120.443 120.400 -0.019 0.000 3.257 125 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 125 K C 0.736 177.330 176.600 -0.011 0.000 0.984 125 K CA 0.430 56.710 56.287 -0.011 0.000 0.739 125 K CB -1.608 30.889 32.500 -0.006 0.000 1.351 125 K HN 0.313 nan 8.250 nan 0.000 0.463 126 G N 0.283 109.072 108.800 -0.018 0.000 2.509 126 G HA2 0.550 4.509 3.960 -0.000 0.000 0.269 126 G HA3 0.550 4.509 3.960 -0.000 0.000 0.269 126 G C -0.274 174.620 174.900 -0.009 0.000 1.416 126 G CA -0.532 44.556 45.100 -0.019 0.000 1.052 126 G HN 0.138 nan 8.290 nan 0.000 0.542 127 R N -1.209 119.286 120.500 -0.009 0.000 2.651 127 R HA 0.485 4.825 4.340 -0.000 0.000 0.278 127 R C -1.293 175.009 176.300 0.004 0.000 1.010 127 R CA -0.601 55.504 56.100 0.008 0.000 0.896 127 R CB 1.790 32.109 30.300 0.032 0.000 1.211 127 R HN 0.435 nan 8.270 nan 0.000 0.456 128 I N 3.470 124.048 120.570 0.013 0.000 2.465 128 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 128 I C -0.255 175.886 176.117 0.039 0.000 1.014 128 I CA -0.832 60.478 61.300 0.016 0.000 1.093 128 I CB 1.857 39.858 38.000 0.003 0.000 1.267 128 I HN 0.230 nan 8.210 nan 0.000 0.431 129 I N 5.409 126.013 120.570 0.056 0.000 2.418 129 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 129 I C -0.625 175.530 176.117 0.063 0.000 1.008 129 I CA -0.612 60.732 61.300 0.073 0.000 1.104 129 I CB 1.601 39.669 38.000 0.113 0.000 1.264 129 I HN 0.516 nan 8.210 nan 0.000 0.438 130 N N 6.427 125.157 118.700 0.050 0.000 2.430 130 N HA 0.455 5.195 4.740 -0.000 0.000 0.292 130 N C -0.519 175.014 175.510 0.038 0.000 1.051 130 N CA -0.539 52.532 53.050 0.034 0.000 0.917 130 N CB 2.467 40.963 38.487 0.014 0.000 1.164 130 N HN 0.333 nan 8.380 nan 0.000 0.484 131 I N 1.807 122.396 120.570 0.031 0.000 2.312 131 I HA 0.342 4.511 4.170 -0.000 0.000 0.290 131 I C 0.963 177.080 176.117 0.001 0.000 1.008 131 I CA -0.466 60.853 61.300 0.033 0.000 1.226 131 I CB 0.320 38.344 38.000 0.042 0.000 1.371 131 I HN 0.481 nan 8.210 nan 0.000 0.468 132 A N 5.162 127.984 122.820 0.003 0.000 3.658 132 A HA 0.831 5.150 4.320 -0.000 0.000 0.188 132 A C 0.230 177.807 177.584 -0.012 0.000 1.601 132 A CA -0.160 51.845 52.037 -0.053 0.000 1.765 132 A CB 0.856 19.811 19.000 -0.075 0.000 1.546 132 A HN 0.616 nan 8.150 nan 0.000 0.555 133 S N -3.283 112.415 115.700 -0.004 0.000 2.614 133 S HA 0.352 4.821 4.470 -0.000 0.000 0.280 133 S C 0.398 175.045 174.600 0.078 0.000 1.111 133 S CA 0.499 58.752 58.200 0.088 0.000 0.847 133 S CB 0.420 63.738 63.200 0.197 0.000 1.079 133 S HN 1.393 nan 8.310 nan 0.000 0.452 134 T N 1.214 115.865 114.554 0.161 0.000 3.051 134 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 134 T C 1.378 176.162 174.700 0.140 0.000 1.127 134 T CA 0.770 63.011 62.100 0.235 0.000 1.107 134 T CB -0.430 68.563 68.868 0.209 0.000 0.898 134 T HN 0.632 nan 8.240 nan 0.000 0.517 135 R N 0.869 121.428 120.500 0.098 0.000 2.328 135 R HA 0.270 4.610 4.340 -0.000 0.000 0.207 135 R C 2.570 178.832 176.300 -0.063 0.000 1.056 135 R CA 0.647 56.795 56.100 0.080 0.000 1.016 135 R CB -0.403 30.037 30.300 0.233 0.000 0.872 135 R HN 0.537 nan 8.270 nan 0.000 0.471 136 A N 0.029 122.669 122.820 -0.300 0.000 2.066 136 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 136 A C 1.383 178.600 177.584 -0.611 0.000 1.157 136 A CA 0.961 52.637 52.037 -0.601 0.000 0.670 136 A CB -0.121 18.259 19.000 -1.032 0.000 0.804 136 A HN 0.280 nan 8.150 nan 0.000 0.453 137 F N -1.585 118.378 119.950 0.023 0.000 2.740 137 F HA 0.274 4.800 4.527 -0.000 0.000 0.304 137 F C 0.956 176.759 175.800 0.006 0.000 1.098 137 F CA -0.147 57.861 58.000 0.013 0.000 1.258 137 F CB 0.465 39.471 39.000 0.011 0.000 1.061 137 F HN 0.067 nan 8.300 nan 0.000 0.598 138 Q N -0.442 119.449 119.800 0.151 0.000 2.456 138 Q HA 0.600 4.939 4.340 -0.000 0.000 0.283 138 Q C -1.204 174.821 176.000 0.042 0.000 1.084 138 Q CA -0.774 55.074 55.803 0.076 0.000 0.801 138 Q CB 2.824 31.597 28.738 0.057 0.000 1.434 138 Q HN -0.138 nan 8.270 nan 0.000 0.419 139 S N 0.407 116.119 115.700 0.020 0.000 2.548 139 S HA 0.369 4.839 4.470 -0.000 0.000 0.286 139 S C -1.189 173.410 174.600 -0.001 0.000 1.098 139 S CA -0.769 57.441 58.200 0.016 0.000 0.930 139 S CB 1.645 64.857 63.200 0.021 0.000 1.070 139 S HN 0.426 nan 8.310 nan 0.000 0.480 140 E N 1.577 121.774 120.200 -0.005 0.000 2.280 140 E HA 0.381 4.731 4.350 -0.000 0.000 0.264 140 E C -2.390 174.210 176.600 0.001 0.000 1.064 140 E CA -2.123 54.271 56.400 -0.010 0.000 0.900 140 E CB 0.311 29.994 29.700 -0.028 0.000 1.123 140 E HN 0.261 nan 8.360 nan 0.000 0.418 141 P HA -0.041 nan 4.420 nan 0.000 0.268 141 P C -0.536 176.771 177.300 0.012 0.000 1.208 141 P CA 0.481 63.589 63.100 0.013 0.000 0.777 141 P CB 0.257 31.968 31.700 0.018 0.000 0.875 142 D N 0.092 120.506 120.400 0.023 0.000 2.835 142 D HA -0.134 4.506 4.640 -0.000 0.000 0.230 142 D C -0.376 175.945 176.300 0.036 0.000 1.130 142 D CA 1.096 55.114 54.000 0.029 0.000 0.738 142 D CB -1.766 39.045 40.800 0.018 0.000 1.090 142 D HN 0.195 nan 8.370 nan 0.000 0.433 143 S N -0.710 115.019 115.700 0.049 0.000 2.663 143 S HA 0.144 4.613 4.470 -0.000 0.000 0.243 143 S C 1.301 175.969 174.600 0.114 0.000 1.009 143 S CA -0.428 57.812 58.200 0.066 0.000 0.988 143 S CB 0.581 63.811 63.200 0.050 0.000 0.896 143 S HN 0.196 nan 8.310 nan 0.000 0.502 144 E N 2.651 122.930 120.200 0.132 0.000 2.085 144 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 144 E C 2.140 178.883 176.600 0.239 0.000 0.994 144 E CA 1.444 57.959 56.400 0.193 0.000 0.801 144 E CB -0.326 29.507 29.700 0.222 0.000 0.743 144 E HN 0.527 nan 8.360 nan 0.000 0.453 145 A N -0.246 122.685 122.820 0.185 0.000 1.872 145 A HA -0.174 4.145 4.320 -0.000 0.000 0.214 145 A C 2.151 179.649 177.584 -0.144 0.000 1.187 145 A CA 1.365 53.319 52.037 -0.138 0.000 0.614 145 A CB -0.899 18.045 19.000 -0.094 0.000 0.826 145 A HN 0.372 nan 8.150 nan 0.000 0.442 146 Y N 0.579 120.813 120.300 -0.111 0.000 2.181 146 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 146 Y C 2.718 178.554 175.900 -0.105 0.000 1.146 146 Y CA 1.287 59.325 58.100 -0.103 0.000 1.164 146 Y CB -0.417 38.009 38.460 -0.057 0.000 0.982 146 Y HN 0.320 nan 8.280 nan 0.000 0.515 147 A N -0.879 121.985 122.820 0.072 0.000 1.908 147 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 147 A C 2.405 179.929 177.584 -0.099 0.000 1.181 147 A CA 2.201 54.230 52.037 -0.015 0.000 0.627 147 A CB -1.148 17.875 19.000 0.038 0.000 0.818 147 A HN 0.488 nan 8.150 nan 0.000 0.445 148 S N -0.257 115.396 115.700 -0.078 0.000 2.368 148 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 148 S C 2.320 176.808 174.600 -0.186 0.000 1.029 148 S CA 1.157 59.306 58.200 -0.085 0.000 0.988 148 S CB -0.473 62.725 63.200 -0.002 0.000 0.838 148 S HN 0.807 nan 8.310 nan 0.000 0.462 149 A N 1.931 124.581 122.820 -0.284 0.000 1.898 149 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 149 A C 2.084 179.493 177.584 -0.293 0.000 1.181 149 A CA 1.203 53.060 52.037 -0.301 0.000 0.620 149 A CB -0.276 18.510 19.000 -0.357 0.000 0.819 149 A HN 0.238 nan 8.150 nan 0.000 0.442 150 K N -0.591 119.594 120.400 -0.359 0.000 2.076 150 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 150 K C 2.154 178.583 176.600 -0.286 0.000 1.051 150 K CA 1.139 57.216 56.287 -0.350 0.000 0.949 150 K CB -0.995 31.250 32.500 -0.425 0.000 0.726 150 K HN 0.440 nan 8.250 nan 0.000 0.443 151 G N 1.104 109.749 108.800 -0.259 0.000 2.440 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 151 G C 1.692 176.500 174.900 -0.154 0.000 1.154 151 G CA 1.188 46.158 45.100 -0.216 0.000 0.767 151 G HN 0.411 nan 8.290 nan 0.000 0.552 152 G N 0.706 109.418 108.800 -0.146 0.000 2.418 152 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 152 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 152 G C 1.748 176.568 174.900 -0.133 0.000 1.158 152 G CA 0.742 45.767 45.100 -0.126 0.000 0.771 152 G HN 0.429 nan 8.290 nan 0.000 0.545 153 I N 0.356 120.840 120.570 -0.144 0.000 2.439 153 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 153 I C 2.645 178.700 176.117 -0.103 0.000 1.139 153 I CA 0.425 61.656 61.300 -0.115 0.000 1.438 153 I CB 0.110 38.042 38.000 -0.113 0.000 1.085 153 I HN 0.054 nan 8.210 nan 0.000 0.427 154 V N 1.265 121.114 119.914 -0.109 0.000 2.343 154 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 154 V C 2.666 178.705 176.094 -0.091 0.000 1.051 154 V CA 1.985 64.259 62.300 -0.043 0.000 1.036 154 V CB -1.058 30.752 31.823 -0.021 0.000 0.654 154 V HN 0.555 nan 8.190 nan 0.000 0.451 155 A N -0.310 122.406 122.820 -0.173 0.000 1.897 155 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 155 A C 2.135 179.369 177.584 -0.583 0.000 1.181 155 A CA 1.712 53.474 52.037 -0.459 0.000 0.620 155 A CB -0.581 18.291 19.000 -0.212 0.000 0.821 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 L N 0.162 121.222 121.223 -0.271 0.000 2.081 156 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 156 L C 2.385 179.168 176.870 -0.145 0.000 1.080 156 L CA 2.765 57.504 54.840 -0.169 0.000 0.754 156 L CB -0.994 41.020 42.059 -0.075 0.000 0.893 156 L HN 0.391 nan 8.230 nan 0.000 0.433 157 T N -0.884 113.588 114.554 -0.137 0.000 2.684 157 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 157 T C 1.643 176.336 174.700 -0.012 0.000 1.036 157 T CA 1.896 63.967 62.100 -0.047 0.000 1.148 157 T CB -0.556 68.312 68.868 0.001 0.000 0.863 157 T HN 0.814 nan 8.240 nan 0.000 0.436 158 H N 0.855 119.938 119.070 0.021 0.000 2.462 158 H HA 0.475 5.031 4.556 -0.000 0.000 0.292 158 H C 2.164 177.499 175.328 0.013 0.000 1.049 158 H CA 0.854 56.910 56.048 0.013 0.000 1.334 158 H CB -0.679 29.090 29.762 0.012 0.000 1.404 158 H HN 0.326 nan 8.280 nan 0.000 0.544 159 A N 1.770 124.557 122.820 -0.055 0.000 1.877 159 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 159 A C 2.408 180.017 177.584 0.042 0.000 1.186 159 A CA 1.523 53.577 52.037 0.029 0.000 0.620 159 A CB -0.937 18.038 19.000 -0.041 0.000 0.822 159 A HN 0.420 nan 8.150 nan 0.000 0.443 160 L N -0.735 120.503 121.223 0.024 0.000 2.083 160 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 160 L C 3.090 179.980 176.870 0.033 0.000 1.083 160 L CA 1.024 55.885 54.840 0.035 0.000 0.752 160 L CB -0.542 41.532 42.059 0.025 0.000 0.899 160 L HN 0.451 nan 8.230 nan 0.000 0.433 161 A N -0.381 122.463 122.820 0.040 0.000 1.902 161 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 161 A C 2.276 179.880 177.584 0.033 0.000 1.181 161 A CA 1.565 53.623 52.037 0.036 0.000 0.623 161 A CB -0.326 18.701 19.000 0.046 0.000 0.818 161 A HN 0.275 nan 8.150 nan 0.000 0.443 162 M N -0.035 119.595 119.600 0.050 0.000 2.254 162 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 162 M C 2.235 178.554 176.300 0.032 0.000 1.066 162 M CA 1.446 56.771 55.300 0.040 0.000 1.123 162 M CB -1.623 31.010 32.600 0.055 0.000 1.388 162 M HN 0.384 nan 8.290 nan 0.000 0.425 163 S N 0.691 116.413 115.700 0.036 0.000 2.368 163 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 163 S C 1.942 176.554 174.600 0.020 0.000 1.029 163 S CA 0.951 59.170 58.200 0.030 0.000 0.988 163 S CB -0.113 63.111 63.200 0.039 0.000 0.838 163 S HN 0.437 nan 8.310 nan 0.000 0.462 164 L N 0.763 121.997 121.223 0.017 0.000 2.616 164 L HA 0.280 4.619 4.340 -0.000 0.000 0.229 164 L C 1.305 178.179 176.870 0.007 0.000 1.110 164 L CA -0.339 54.505 54.840 0.008 0.000 0.884 164 L CB -0.475 41.585 42.059 0.002 0.000 1.115 164 L HN 0.209 nan 8.230 nan 0.000 0.481 165 G N 1.101 109.908 108.800 0.010 0.000 2.491 165 G HA2 0.233 4.193 3.960 -0.000 0.000 0.242 165 G HA3 0.233 4.193 3.960 -0.000 0.000 0.242 165 G C -1.477 173.429 174.900 0.011 0.000 1.266 165 G CA -0.538 44.568 45.100 0.010 0.000 0.844 165 G HN 0.038 nan 8.290 nan 0.000 0.571 166 P HA 0.099 nan 4.420 nan 0.000 0.261 166 P C 0.367 177.675 177.300 0.014 0.000 1.268 166 P CA 0.211 63.321 63.100 0.018 0.000 0.833 166 P CB 0.755 32.470 31.700 0.025 0.000 1.231 167 D N 0.237 120.642 120.400 0.007 0.000 2.149 167 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 167 D C 0.688 176.988 176.300 -0.000 0.000 0.972 167 D CA 0.975 54.977 54.000 0.002 0.000 0.835 167 D CB 0.435 41.233 40.800 -0.003 0.000 0.966 167 D HN 0.100 nan 8.370 nan 0.000 0.476 168 V N 2.009 121.923 119.914 -0.001 0.000 2.495 168 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 168 V C 0.062 176.158 176.094 0.003 0.000 1.031 168 V CA -0.717 61.582 62.300 -0.003 0.000 0.871 168 V CB 2.388 34.205 31.823 -0.009 0.000 0.988 168 V HN -0.046 nan 8.190 nan 0.000 0.432 169 L N 4.703 125.929 121.223 0.005 0.000 2.334 169 L HA 0.767 5.107 4.340 -0.000 0.000 0.275 169 L C -0.787 176.090 176.870 0.012 0.000 1.036 169 L CA -0.818 54.026 54.840 0.007 0.000 0.807 169 L CB 1.934 43.997 42.059 0.006 0.000 1.231 169 L HN 0.354 nan 8.230 nan 0.000 0.438 170 V N 2.457 122.380 119.914 0.016 0.000 2.569 170 V HA 0.504 4.623 4.120 -0.000 0.000 0.301 170 V C -0.588 175.525 176.094 0.032 0.000 1.044 170 V CA -0.704 61.610 62.300 0.023 0.000 0.874 170 V CB 1.857 33.692 31.823 0.020 0.000 1.002 170 V HN 0.780 nan 8.190 nan 0.000 0.424 171 N N 1.625 120.350 118.700 0.042 0.000 2.571 171 N HA 0.636 5.375 4.740 -0.000 0.000 0.273 171 N C -1.570 173.976 175.510 0.060 0.000 1.340 171 N CA -0.342 52.740 53.050 0.053 0.000 0.789 171 N CB 2.481 41.002 38.487 0.057 0.000 1.514 171 N HN 0.699 nan 8.380 nan 0.000 0.499 172 C N 1.061 120.403 119.300 0.070 0.000 2.626 172 C HA 0.721 5.181 4.460 -0.000 0.000 0.310 172 C C -0.967 174.076 174.990 0.088 0.000 1.191 172 C CA -0.495 58.566 59.018 0.072 0.000 1.517 172 C CB -0.154 27.630 27.740 0.072 0.000 2.102 172 C HN 0.612 nan 8.230 nan 0.000 0.479 173 I N 4.515 125.135 120.570 0.084 0.000 2.433 173 I HA 0.568 4.737 4.170 -0.000 0.000 0.292 173 I C 0.281 176.456 176.117 0.097 0.000 1.001 173 I CA -0.310 61.045 61.300 0.090 0.000 1.119 173 I CB 1.834 39.882 38.000 0.080 0.000 1.289 173 I HN 0.817 nan 8.210 nan 0.000 0.438 174 A N 7.941 130.836 122.820 0.126 0.000 2.511 174 A HA 0.694 5.014 4.320 -0.000 0.000 0.340 174 A C -2.642 175.022 177.584 0.134 0.000 1.396 174 A CA -1.546 50.581 52.037 0.151 0.000 0.887 174 A CB -0.149 19.022 19.000 0.284 0.000 1.145 174 A HN 0.302 nan 8.150 nan 0.000 0.497 175 P HA 0.343 nan 4.420 nan 0.000 0.274 175 P C 0.849 178.228 177.300 0.131 0.000 1.231 175 P CA 0.134 63.299 63.100 0.107 0.000 0.790 175 P CB 1.386 33.145 31.700 0.098 0.000 0.951 176 G N 0.255 109.132 108.800 0.129 0.000 3.329 176 G HA2 0.085 4.044 3.960 -0.000 0.000 0.180 176 G HA3 0.085 4.044 3.960 -0.000 0.000 0.180 176 G C -1.124 173.905 174.900 0.216 0.000 1.640 176 G CA -0.125 45.068 45.100 0.155 0.000 1.018 176 G HN 0.455 nan 8.290 nan 0.000 0.581 177 W N 1.921 123.217 121.300 -0.006 0.000 2.507 177 W HA 0.493 5.152 4.660 -0.000 0.000 0.334 177 W C -0.970 175.523 176.519 -0.043 0.000 1.165 177 W CA -1.723 55.602 57.345 -0.033 0.000 1.460 177 W CB -0.332 29.087 29.460 -0.068 0.000 1.404 177 W HN -0.063 nan 8.180 nan 0.000 0.435 178 I N 6.504 127.223 120.570 0.249 0.000 2.378 178 I HA 0.037 4.207 4.170 -0.000 0.000 0.291 178 I C 0.253 176.400 176.117 0.051 0.000 0.992 178 I CA -1.126 60.195 61.300 0.034 0.000 1.154 178 I CB 1.082 39.121 38.000 0.065 0.000 1.315 178 I HN 0.314 nan 8.210 nan 0.000 0.448 179 N N 6.217 124.854 118.700 -0.105 0.000 2.406 179 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 179 N C 0.344 175.911 175.510 0.094 0.000 1.203 179 N CA -0.036 53.045 53.050 0.052 0.000 0.945 179 N CB 0.750 39.278 38.487 0.069 0.000 1.165 179 N HN 0.468 nan 8.380 nan 0.000 0.485 180 V N 0.846 120.845 119.914 0.142 0.000 3.085 180 V HA 0.395 4.515 4.120 -0.000 0.000 0.345 180 V C 0.364 176.517 176.094 0.100 0.000 1.397 180 V CA 0.103 62.462 62.300 0.099 0.000 1.165 180 V CB -0.893 30.993 31.823 0.105 0.000 1.153 180 V HN 0.676 nan 8.190 nan 0.000 0.495 186 F N 0.780 120.749 119.950 0.032 0.000 2.546 186 F HA 0.764 5.291 4.527 -0.000 0.000 0.320 186 F C 1.408 177.243 175.800 0.058 0.000 1.076 186 F CA -0.400 57.644 58.000 0.072 0.000 0.928 186 F CB 2.545 41.570 39.000 0.042 0.000 1.189 186 F HN 0.600 nan 8.300 nan 0.000 0.465 187 T N -1.861 112.860 114.554 0.279 0.000 2.766 187 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 187 T C 0.975 175.756 174.700 0.135 0.000 1.024 187 T CA -0.337 61.858 62.100 0.157 0.000 1.018 187 T CB 0.965 69.907 68.868 0.124 0.000 1.002 187 T HN 0.783 nan 8.240 nan 0.000 0.532 188 Q N -0.041 119.808 119.800 0.080 0.000 2.084 188 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 188 Q C 1.990 178.020 176.000 0.050 0.000 0.978 188 Q CA 1.866 57.703 55.803 0.057 0.000 0.844 188 Q CB -0.126 28.631 28.738 0.032 0.000 0.898 188 Q HN 0.842 nan 8.270 nan 0.000 0.426 189 E N 0.619 120.845 120.200 0.044 0.000 2.106 189 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 189 E C 1.598 178.234 176.600 0.061 0.000 0.984 189 E CA 1.248 57.657 56.400 0.015 0.000 0.806 189 E CB -0.084 29.610 29.700 -0.010 0.000 0.750 189 E HN 0.369 nan 8.360 nan 0.000 0.458 190 D N -0.402 120.080 120.400 0.137 0.000 2.133 190 D HA -0.161 4.478 4.640 -0.000 0.000 0.195 190 D C 1.730 178.143 176.300 0.187 0.000 0.997 190 D CA 1.129 55.275 54.000 0.244 0.000 0.840 190 D CB -0.271 40.750 40.800 0.368 0.000 0.947 190 D HN 0.263 nan 8.370 nan 0.000 0.452 191 C N 0.454 119.808 119.300 0.090 0.000 2.507 191 C HA 0.249 4.709 4.460 -0.000 0.000 0.280 191 C C 2.770 177.782 174.990 0.036 0.000 1.345 191 C CA 0.267 59.294 59.018 0.015 0.000 1.736 191 C CB -0.710 27.029 27.740 -0.002 0.000 2.060 191 C HN 0.329 nan 8.230 nan 0.000 0.498 192 A N 0.764 123.607 122.820 0.039 0.000 2.014 192 A HA 0.207 4.526 4.320 -0.000 0.000 0.218 192 A C 2.295 179.905 177.584 0.042 0.000 1.163 192 A CA 1.624 53.678 52.037 0.028 0.000 0.652 192 A CB -0.640 18.364 19.000 0.006 0.000 0.808 192 A HN 0.529 nan 8.150 nan 0.000 0.449 193 A N -0.380 122.471 122.820 0.051 0.000 2.015 193 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 193 A C 0.898 178.645 177.584 0.271 0.000 1.163 193 A CA 0.526 52.634 52.037 0.119 0.000 0.646 193 A CB -0.338 18.725 19.000 0.105 0.000 0.806 193 A HN 0.356 nan 8.150 nan 0.000 0.448 194 I N -0.030 120.655 120.570 0.190 0.000 2.416 194 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 194 I C -1.720 174.461 176.117 0.106 0.000 1.051 194 I CA -2.171 59.225 61.300 0.160 0.000 1.375 194 I CB 0.526 38.591 38.000 0.108 0.000 1.407 194 I HN -0.036 nan 8.210 nan 0.000 0.516 195 P HA -0.125 nan 4.420 nan 0.000 0.216 195 P C 1.347 178.665 177.300 0.029 0.000 1.150 195 P CA 1.423 64.559 63.100 0.059 0.000 0.837 195 P CB 0.395 32.119 31.700 0.039 0.000 0.786 196 A N -0.976 121.855 122.820 0.019 0.000 2.168 196 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 196 A C 1.743 179.323 177.584 -0.007 0.000 1.152 196 A CA 1.136 53.173 52.037 -0.001 0.000 0.716 196 A CB -1.473 17.519 19.000 -0.013 0.000 0.794 196 A HN 0.267 nan 8.150 nan 0.000 0.465 197 G N -0.662 108.140 108.800 0.003 0.000 2.143 197 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.248 197 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.248 197 G C 0.041 174.922 174.900 -0.032 0.000 0.991 197 G CA 0.898 45.997 45.100 -0.002 0.000 0.689 197 G HN 1.204 nan 8.290 nan 0.000 0.522 198 K N -1.760 118.600 120.400 -0.067 0.000 2.522 198 K HA 0.796 5.116 4.320 -0.000 0.000 0.275 198 K C -0.564 175.886 176.600 -0.250 0.000 1.006 198 K CA -1.196 55.011 56.287 -0.133 0.000 0.890 198 K CB 1.889 34.326 32.500 -0.104 0.000 1.475 198 K HN 0.189 nan 8.250 nan 0.000 0.441 199 V N 1.140 120.784 119.914 -0.449 0.000 2.686 199 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 199 V C 0.811 176.636 176.094 -0.449 0.000 1.057 199 V CA -0.050 61.792 62.300 -0.764 0.000 1.012 199 V CB 1.373 32.268 31.823 -1.548 0.000 1.006 199 V HN 0.893 nan 8.190 nan 0.000 0.477 200 G N 2.123 110.698 108.800 -0.375 0.000 2.606 200 G HA2 0.519 4.479 3.960 -0.000 0.000 0.252 200 G HA3 0.519 4.479 3.960 -0.000 0.000 0.252 200 G C 0.009 174.806 174.900 -0.173 0.000 1.206 200 G CA 0.233 45.218 45.100 -0.193 0.000 0.861 200 G HN 0.897 nan 8.290 nan 0.000 0.561 201 T N -1.307 113.189 114.554 -0.096 0.000 2.924 201 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 201 T C -2.069 172.608 174.700 -0.039 0.000 1.045 201 T CA -1.716 60.346 62.100 -0.063 0.000 1.015 201 T CB 2.550 71.388 68.868 -0.051 0.000 1.103 201 T HN 0.120 nan 8.240 nan 0.000 0.496 202 P HA -0.039 nan 4.420 nan 0.000 0.219 202 P C 1.351 178.633 177.300 -0.029 0.000 1.146 202 P CA 0.813 63.896 63.100 -0.028 0.000 0.808 202 P CB 0.117 31.793 31.700 -0.040 0.000 0.779 203 K N -0.032 120.349 120.400 -0.032 0.000 2.148 203 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 203 K C 1.599 178.180 176.600 -0.032 0.000 1.050 203 K CA 1.374 57.642 56.287 -0.032 0.000 0.942 203 K CB -0.886 31.595 32.500 -0.032 0.000 0.724 203 K HN 0.003 nan 8.250 nan 0.000 0.446 204 D N 0.250 120.631 120.400 -0.032 0.000 2.149 204 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 204 D C 1.641 177.931 176.300 -0.017 0.000 0.990 204 D CA 1.068 55.050 54.000 -0.030 0.000 0.839 204 D CB 0.028 40.808 40.800 -0.034 0.000 0.948 204 D HN 0.192 nan 8.370 nan 0.000 0.460 205 I N 0.970 121.535 120.570 -0.008 0.000 2.339 205 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 205 I C 2.614 178.735 176.117 0.007 0.000 1.096 205 I CA 0.766 62.072 61.300 0.010 0.000 1.408 205 I CB -1.418 36.594 38.000 0.019 0.000 1.092 205 I HN -0.036 nan 8.210 nan 0.000 0.423 206 S N 1.372 117.065 115.700 -0.012 0.000 2.383 206 S HA -0.143 4.326 4.470 -0.000 0.000 0.227 206 S C 1.766 176.335 174.600 -0.052 0.000 1.026 206 S CA 1.050 59.230 58.200 -0.033 0.000 0.981 206 S CB -0.621 62.550 63.200 -0.049 0.000 0.818 206 S HN 0.356 nan 8.310 nan 0.000 0.472 207 N N 1.476 120.154 118.700 -0.037 0.000 2.104 207 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 207 N C 1.609 177.133 175.510 0.023 0.000 1.024 207 N CA 1.708 54.742 53.050 -0.026 0.000 0.853 207 N CB -0.553 37.913 38.487 -0.035 0.000 1.008 207 N HN 0.504 nan 8.380 nan 0.000 0.424 208 M N 0.447 120.065 119.600 0.030 0.000 2.200 208 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 208 M C 1.700 178.079 176.300 0.132 0.000 1.066 208 M CA 0.922 56.276 55.300 0.091 0.000 1.127 208 M CB -0.239 32.397 32.600 0.059 0.000 1.379 208 M HN -0.143 nan 8.290 nan 0.000 0.420 209 V N 0.178 120.137 119.914 0.075 0.000 2.295 209 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 209 V C 2.330 178.462 176.094 0.063 0.000 1.049 209 V CA 1.671 64.025 62.300 0.089 0.000 1.024 209 V CB -0.850 31.025 31.823 0.087 0.000 0.648 209 V HN 0.440 nan 8.190 nan 0.000 0.447 210 L N -1.242 119.945 121.223 -0.060 0.000 2.093 210 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 210 L C 2.142 179.032 176.870 0.033 0.000 1.085 210 L CA 1.863 56.626 54.840 -0.129 0.000 0.755 210 L CB -0.843 41.055 42.059 -0.269 0.000 0.904 210 L HN 0.356 nan 8.230 nan 0.000 0.435 211 F N -0.162 119.766 119.950 -0.037 0.000 2.075 211 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 211 F C 2.182 177.996 175.800 0.023 0.000 1.113 211 F CA 1.566 59.563 58.000 -0.005 0.000 1.218 211 F CB -0.293 38.704 39.000 -0.006 0.000 0.984 211 F HN -0.078 nan 8.300 nan 0.000 0.472 212 L N -0.648 120.616 121.223 0.069 0.000 2.079 212 L HA -0.306 4.033 4.340 -0.000 0.000 0.210 212 L C 2.547 179.382 176.870 -0.058 0.000 1.081 212 L CA 1.203 56.032 54.840 -0.019 0.000 0.752 212 L CB -1.053 41.065 42.059 0.099 0.000 0.896 212 L HN 0.293 nan 8.230 nan 0.000 0.433 213 C N -0.666 118.641 119.300 0.011 0.000 2.419 213 C HA -0.110 4.350 4.460 -0.000 0.000 0.283 213 C C 2.532 177.510 174.990 -0.021 0.000 1.373 213 C CA 0.412 59.458 59.018 0.047 0.000 1.781 213 C CB -0.716 27.132 27.740 0.180 0.000 1.886 213 C HN 0.529 nan 8.230 nan 0.000 0.520 214 Q N -0.119 119.608 119.800 -0.120 0.000 2.319 214 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 214 Q C 0.576 176.453 176.000 -0.206 0.000 0.896 214 Q CA 0.602 56.318 55.803 -0.145 0.000 0.942 214 Q CB -0.027 28.614 28.738 -0.162 0.000 1.083 214 Q HN 0.644 nan 8.270 nan 0.000 0.510 215 Q N 0.988 120.633 119.800 -0.259 0.000 2.260 215 Q HA 0.109 4.449 4.340 -0.000 0.000 0.242 215 Q C 0.320 176.281 176.000 -0.065 0.000 0.932 215 Q CA 0.120 55.796 55.803 -0.212 0.000 0.891 215 Q CB 1.014 29.596 28.738 -0.260 0.000 1.222 215 Q HN 0.167 nan 8.270 nan 0.000 0.453 216 D N -0.970 119.434 120.400 0.008 0.000 2.540 216 D HA 0.028 4.668 4.640 -0.000 0.000 0.229 216 D C 0.001 176.408 176.300 0.178 0.000 1.250 216 D CA -0.172 53.865 54.000 0.061 0.000 0.817 216 D CB -0.292 40.535 40.800 0.044 0.000 1.060 216 D HN 0.447 nan 8.370 nan 0.000 0.508 217 F N 0.792 120.726 119.950 -0.026 0.000 2.775 217 F HA 0.436 4.963 4.527 -0.000 0.000 0.313 217 F C -0.648 175.153 175.800 0.003 0.000 1.121 217 F CA -0.554 57.441 58.000 -0.007 0.000 1.206 217 F CB 0.551 39.549 39.000 -0.002 0.000 1.052 217 F HN -0.246 nan 8.300 nan 0.000 0.524 218 I N 0.712 121.269 120.570 -0.021 0.000 2.418 218 I HA 0.373 4.542 4.170 -0.000 0.000 0.287 218 I C -0.281 175.801 176.117 -0.058 0.000 1.008 218 I CA -0.459 60.799 61.300 -0.069 0.000 1.104 218 I CB 2.026 40.031 38.000 0.008 0.000 1.264 218 I HN -0.125 nan 8.210 nan 0.000 0.438 219 T N 3.306 117.808 114.554 -0.086 0.000 2.932 219 T HA 0.563 4.913 4.350 -0.000 0.000 0.318 219 T C 0.401 175.087 174.700 -0.023 0.000 1.265 219 T CA 0.396 62.472 62.100 -0.039 0.000 1.036 219 T CB 1.551 70.396 68.868 -0.038 0.000 1.209 219 T HN 0.980 nan 8.240 nan 0.000 0.484 220 G N 2.563 111.376 108.800 0.021 0.000 2.176 220 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.253 220 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.253 220 G C -0.159 174.789 174.900 0.080 0.000 0.979 220 G CA 0.306 45.446 45.100 0.066 0.000 0.641 220 G HN 0.716 nan 8.290 nan 0.000 0.530 221 E N 0.514 120.744 120.200 0.050 0.000 2.248 221 E HA 0.629 4.979 4.350 -0.000 0.000 0.272 221 E C -0.286 176.362 176.600 0.080 0.000 1.008 221 E CA -0.234 56.199 56.400 0.054 0.000 0.856 221 E CB 1.349 31.065 29.700 0.027 0.000 1.120 221 E HN 0.103 nan 8.360 nan 0.000 0.397 222 T N 2.067 116.677 114.554 0.094 0.000 2.786 222 T HA 0.534 4.883 4.350 -0.000 0.000 0.283 222 T C 0.278 175.028 174.700 0.083 0.000 0.992 222 T CA -0.478 61.696 62.100 0.122 0.000 0.954 222 T CB 0.372 69.374 68.868 0.224 0.000 0.934 222 T HN 0.206 nan 8.240 nan 0.000 0.440 223 I N 3.976 124.596 120.570 0.084 0.000 2.354 223 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 223 I C -0.048 176.109 176.117 0.066 0.000 0.989 223 I CA -0.867 60.467 61.300 0.056 0.000 1.188 223 I CB 1.460 39.496 38.000 0.061 0.000 1.342 223 I HN 0.466 nan 8.210 nan 0.000 0.457 224 I N 6.831 127.423 120.570 0.036 0.000 2.416 224 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 224 I C -0.240 175.901 176.117 0.039 0.000 1.051 224 I CA -0.291 61.040 61.300 0.052 0.000 1.375 224 I CB 1.096 39.101 38.000 0.009 0.000 1.407 224 I HN 0.251 nan 8.210 nan 0.000 0.516 225 V N 6.196 126.143 119.914 0.056 0.000 2.266 225 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 225 V C -0.210 175.913 176.094 0.048 0.000 1.036 225 V CA -0.304 62.018 62.300 0.037 0.000 0.828 225 V CB 0.658 32.501 31.823 0.032 0.000 1.081 225 V HN 0.890 nan 8.190 nan 0.000 0.449 226 D N 2.026 122.453 120.400 0.044 0.000 2.602 226 D HA 0.161 4.801 4.640 -0.000 0.000 0.265 226 D C 1.164 177.495 176.300 0.052 0.000 1.454 226 D CA 0.362 54.401 54.000 0.065 0.000 0.795 226 D CB 0.556 41.408 40.800 0.086 0.000 1.140 226 D HN 0.662 nan 8.370 nan 0.000 0.486 227 G N 0.351 109.165 108.800 0.024 0.000 2.168 227 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.257 227 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.257 227 G C 1.271 176.184 174.900 0.023 0.000 0.997 227 G CA 0.796 45.905 45.100 0.015 0.000 0.708 227 G HN 1.487 nan 8.290 nan 0.000 0.520 228 G N -1.831 106.980 108.800 0.019 0.000 2.176 228 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 228 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 228 G C 1.111 176.024 174.900 0.022 0.000 0.979 228 G CA 1.400 46.507 45.100 0.012 0.000 0.641 228 G HN 1.333 nan 8.290 nan 0.000 0.530 229 M N 2.213 121.840 119.600 0.045 0.000 2.108 229 M HA -0.023 4.456 4.480 -0.000 0.000 0.261 229 M C 2.717 179.020 176.300 0.005 0.000 1.066 229 M CA 2.929 58.258 55.300 0.049 0.000 1.107 229 M CB -0.433 32.218 32.600 0.084 0.000 1.356 229 M HN 0.833 nan 8.290 nan 0.000 0.406 230 S N -1.239 114.466 115.700 0.009 0.000 2.474 230 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 230 S C 1.724 176.303 174.600 -0.035 0.000 0.997 230 S CA 0.644 58.840 58.200 -0.008 0.000 0.949 230 S CB -0.428 62.783 63.200 0.018 0.000 0.766 230 S HN 0.386 nan 8.310 nan 0.000 0.517 231 K N 0.831 121.210 120.400 -0.034 0.000 2.426 231 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 231 K C 0.585 177.155 176.600 -0.051 0.000 1.028 231 K CA 0.066 56.326 56.287 -0.045 0.000 1.047 231 K CB -0.130 32.345 32.500 -0.042 0.000 0.821 231 K HN 0.304 nan 8.250 nan 0.000 0.513 232 R N 1.840 122.308 120.500 -0.053 0.000 2.242 232 R HA 0.147 4.486 4.340 -0.000 0.000 0.334 232 R C -0.177 176.058 176.300 -0.108 0.000 1.071 232 R CA 0.023 56.084 56.100 -0.065 0.000 0.922 232 R CB -0.122 30.160 30.300 -0.030 0.000 1.023 232 R HN 0.014 nan 8.270 nan 0.000 0.458 233 M N 5.883 125.436 119.600 -0.077 0.000 2.217 233 M HA 0.245 4.725 4.480 -0.000 0.000 0.352 233 M C -1.021 175.234 176.300 -0.075 0.000 1.376 233 M CA 0.479 55.746 55.300 -0.054 0.000 1.107 233 M CB 0.360 32.984 32.600 0.041 0.000 1.723 233 M HN 0.611 nan 8.290 nan 0.000 0.461 234 I N 5.704 126.156 120.570 -0.197 0.000 2.447 234 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 234 I C -1.589 174.361 176.117 -0.279 0.000 1.023 234 I CA -0.588 60.544 61.300 -0.280 0.000 1.083 234 I CB 1.568 39.152 38.000 -0.693 0.000 1.245 234 I HN 0.629 nan 8.210 nan 0.000 0.434 235 Y N 3.465 123.744 120.300 -0.035 0.000 2.425 235 Y HA 0.324 4.874 4.550 -0.000 0.000 0.344 235 Y C 0.282 176.205 175.900 0.038 0.000 0.969 235 Y CA -0.796 57.309 58.100 0.008 0.000 1.052 235 Y CB 1.475 39.947 38.460 0.020 0.000 1.215 235 Y HN 0.518 nan 8.280 nan 0.000 0.451 236 H N 1.727 120.871 119.070 0.122 0.000 3.094 236 H HA 0.282 4.838 4.556 -0.000 0.000 0.320 236 H C 1.150 176.496 175.328 0.031 0.000 1.000 236 H CA 1.472 57.581 56.048 0.101 0.000 1.413 236 H CB 0.278 30.123 29.762 0.139 0.000 1.405 236 H HN 0.869 nan 8.280 nan 0.000 0.586 237 G N 3.860 112.126 108.800 -0.891 0.000 2.199 237 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 237 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 237 G C -0.341 174.258 174.900 -0.501 0.000 0.982 237 G CA 0.259 44.858 45.100 -0.836 0.000 0.632 237 G HN 0.733 nan 8.290 nan 0.000 0.529 238 D N -0.934 119.286 120.400 -0.300 0.000 2.248 238 D HA 0.453 5.092 4.640 -0.000 0.000 0.246 238 D C 0.522 176.851 176.300 0.049 0.000 1.027 238 D CA -0.490 53.444 54.000 -0.109 0.000 0.853 238 D CB 0.462 41.315 40.800 0.088 0.000 1.243 238 D HN 0.296 nan 8.370 nan 0.000 0.462 239 W N 2.236 123.515 121.300 -0.035 0.000 6.719 239 W HA -0.299 4.360 4.660 -0.000 0.000 0.406 239 W C 0.495 177.034 176.519 0.033 0.000 1.551 239 W CA 0.317 57.682 57.345 0.034 0.000 1.103 239 W CB -1.683 27.835 29.460 0.097 0.000 2.735 239 W HN 0.549 nan 8.180 nan 0.000 1.586 240 N N -4.682 114.037 118.700 0.032 0.000 2.984 240 N HA -0.219 4.521 4.740 -0.000 0.000 0.227 240 N C -0.323 175.078 175.510 -0.181 0.000 0.903 240 N CA 1.791 54.842 53.050 0.001 0.000 0.995 240 N CB -1.536 36.963 38.487 0.020 0.000 1.065 240 N HN 0.499 nan 8.380 nan 0.000 0.585 241 W N 0.559 121.689 121.300 -0.284 0.000 2.551 241 W HA 0.683 5.342 4.660 -0.000 0.000 0.330 241 W C -0.081 176.096 176.519 -0.570 0.000 1.063 241 W CA -0.439 56.799 57.345 -0.179 0.000 1.222 241 W CB 0.772 30.206 29.460 -0.042 0.000 1.349 241 W HN -0.116 nan 8.180 nan 0.000 0.536 242 F N 2.222 122.418 119.950 0.410 0.000 2.591 242 F HA 0.299 4.826 4.527 -0.000 0.000 0.309 242 F C -0.926 175.174 175.800 0.500 0.000 1.098 242 F CA -1.373 56.870 58.000 0.405 0.000 0.937 242 F CB 1.343 40.480 39.000 0.227 0.000 1.250 242 F HN 0.155 nan 8.300 nan 0.000 0.447 243 Y N 3.216 123.917 120.300 0.668 0.000 2.342 243 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 243 Y C -0.616 175.383 175.900 0.165 0.000 1.067 243 Y CA -0.891 57.376 58.100 0.279 0.000 1.128 243 Y CB 1.209 39.721 38.460 0.087 0.000 1.200 243 Y HN 0.552 nan 8.280 nan 0.000 0.464 244 K N 7.307 127.482 120.400 -0.374 0.000 2.323 244 K HA 0.489 4.809 4.320 -0.000 0.000 0.259 244 K C -1.401 174.957 176.600 -0.404 0.000 0.947 244 K CA -0.585 55.561 56.287 -0.235 0.000 0.819 244 K CB 0.865 33.293 32.500 -0.121 0.000 1.109 244 K HN 0.789 nan 8.250 nan 0.000 0.429 245 I N 4.060 124.541 120.570 -0.148 0.000 2.395 245 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 245 I C 0.561 176.641 176.117 -0.062 0.000 1.023 245 I CA -0.561 60.698 61.300 -0.069 0.000 1.350 245 I CB 0.942 38.970 38.000 0.048 0.000 1.409 245 I HN 0.630 nan 8.210 nan 0.000 0.507 246 D N 0.000 120.365 120.400 -0.058 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 246 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683