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 2vg2_1_D DATA FIRST_RESID 13 DATA SEQUENCE FPQLPPAPDD YPTFPDTSTW PVVFPELPAA PYGGPCRPPQ HTSKAAAPRI DATA SEQUENCE PADRLPNHVA IVMDGNGRWA TQRGLARTEG HKMGEAVVID IACGAIELGI DATA SEQUENCE KWLSLYAFST ENWKRSPEEV RFLMGFNRDV VRRRRDTLKK LGVRIRWVGS DATA SEQUENCE RPRLWRSVIN ELAVAEEMTK SNDVITINYC VNYGGRTEIT EATREIAREV DATA SEQUENCE AAGRLNPERI TESTIARHLQ RPDIPDVDLF LRTSGEQRSS NFMLWQAAYA DATA SEQUENCE EYIFQDKLWP DYDRRDLWAA CEEYASRTRR FGSA 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.789 175.800 -0.018 0.000 0.967 13 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 13 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 14 P HA 0.273 nan 4.420 nan 0.000 0.215 14 P C -0.607 176.668 177.300 -0.042 0.000 1.872 14 P CA -0.112 62.947 63.100 -0.068 0.000 0.996 14 P CB 0.494 32.123 31.700 -0.119 0.000 1.772 15 Q N 0.512 120.295 119.800 -0.029 0.000 2.364 15 Q HA 0.223 4.563 4.340 0.000 0.000 0.267 15 Q C 0.398 176.366 176.000 -0.053 0.000 0.999 15 Q CA 0.198 55.962 55.803 -0.065 0.000 0.886 15 Q CB 0.352 29.027 28.738 -0.105 0.000 1.243 15 Q HN 0.316 nan 8.270 nan 0.000 0.415 16 L N 4.844 126.028 121.223 -0.064 0.000 2.426 16 L HA 0.262 4.602 4.340 0.000 0.000 0.271 16 L C -1.757 175.067 176.870 -0.077 0.000 1.169 16 L CA -1.802 53.000 54.840 -0.062 0.000 0.836 16 L CB 0.124 42.147 42.059 -0.060 0.000 1.112 16 L HN 0.511 nan 8.230 nan 0.000 0.465 17 P HA 0.208 nan 4.420 nan 0.000 0.274 17 P C -2.544 174.712 177.300 -0.074 0.000 1.246 17 P CA -1.460 61.600 63.100 -0.066 0.000 0.795 17 P CB -0.447 31.221 31.700 -0.052 0.000 1.006 18 P HA -0.032 nan 4.420 nan 0.000 0.261 18 P C -0.048 177.218 177.300 -0.056 0.000 1.165 18 P CA 0.729 63.804 63.100 -0.042 0.000 0.759 18 P CB -0.072 31.614 31.700 -0.022 0.000 0.772 19 A N 5.953 128.736 122.820 -0.062 0.000 2.346 19 A HA 0.427 4.747 4.320 0.000 0.000 0.252 19 A C -1.967 175.604 177.584 -0.022 0.000 1.089 19 A CA -1.171 50.791 52.037 -0.125 0.000 0.797 19 A CB -1.209 17.674 19.000 -0.195 0.000 1.047 19 A HN 0.415 nan 8.150 nan 0.000 0.494 20 P HA -0.017 nan 4.420 nan 0.000 0.264 20 P C 0.213 177.575 177.300 0.104 0.000 1.179 20 P CA 0.448 63.591 63.100 0.072 0.000 0.763 20 P CB 0.422 32.199 31.700 0.129 0.000 0.806 21 D N 1.995 122.437 120.400 0.070 0.000 2.158 21 D HA -0.217 4.423 4.640 0.000 0.000 0.197 21 D C 0.820 177.164 176.300 0.073 0.000 0.995 21 D CA 1.734 55.773 54.000 0.064 0.000 0.846 21 D CB -0.217 40.608 40.800 0.042 0.000 0.941 21 D HN 0.456 nan 8.370 nan 0.000 0.456 22 D N -1.848 118.597 120.400 0.076 0.000 2.328 22 D HA -0.065 4.575 4.640 0.000 0.000 0.226 22 D C 0.006 176.345 176.300 0.065 0.000 1.066 22 D CA -0.378 53.654 54.000 0.054 0.000 0.861 22 D CB -0.972 39.847 40.800 0.032 0.000 0.912 22 D HN 0.288 nan 8.370 nan 0.000 0.521 23 Y N 1.499 121.799 120.300 0.000 0.000 2.425 23 Y HA 0.245 4.795 4.550 0.000 0.000 0.331 23 Y C -1.978 173.916 175.900 -0.011 0.000 1.157 23 Y CA -2.340 55.759 58.100 -0.002 0.000 1.372 23 Y CB 0.476 38.941 38.460 0.008 0.000 1.253 23 Y HN -0.127 nan 8.280 nan 0.000 0.536 24 P HA -0.022 nan 4.420 nan 0.000 0.264 24 P C -0.827 176.435 177.300 -0.062 0.000 1.179 24 P CA 0.399 63.338 63.100 -0.268 0.000 0.763 24 P CB 0.401 31.844 31.700 -0.429 0.000 0.806 25 T N -0.324 114.202 114.554 -0.048 0.000 2.940 25 T HA 0.800 5.150 4.350 0.000 0.000 0.288 25 T C -1.136 173.587 174.700 0.038 0.000 1.045 25 T CA -0.743 61.365 62.100 0.013 0.000 1.018 25 T CB 1.241 70.094 68.868 -0.025 0.000 1.151 25 T HN 0.270 nan 8.240 nan 0.000 0.529 26 F N 1.480 121.352 119.950 -0.129 0.000 2.672 26 F HA 0.599 5.127 4.527 0.000 0.000 0.311 26 F C -2.982 172.763 175.800 -0.092 0.000 1.113 26 F CA -1.842 56.084 58.000 -0.122 0.000 0.996 26 F CB 2.314 41.236 39.000 -0.130 0.000 1.286 26 F HN 0.501 nan 8.300 nan 0.000 0.441 27 P HA 0.232 nan 4.420 nan 0.000 0.293 27 P C -1.664 175.306 177.300 -0.550 0.000 1.291 27 P CA -0.223 62.128 63.100 -1.248 0.000 0.867 27 P CB 1.826 32.784 31.700 -1.236 0.000 1.074 28 D N 1.722 121.876 120.400 -0.410 0.000 2.396 28 D HA 0.129 4.769 4.640 0.000 0.000 0.225 28 D C 0.678 176.886 176.300 -0.153 0.000 1.121 28 D CA -0.071 53.804 54.000 -0.209 0.000 0.853 28 D CB 0.512 41.236 40.800 -0.127 0.000 1.043 28 D HN 0.257 nan 8.370 nan 0.000 0.500 29 T N -0.345 114.142 114.554 -0.111 0.000 3.206 29 T HA -0.006 4.344 4.350 0.000 0.000 0.253 29 T C 1.513 176.226 174.700 0.021 0.000 1.042 29 T CA 0.155 62.237 62.100 -0.030 0.000 0.931 29 T CB -0.255 68.599 68.868 -0.023 0.000 1.029 29 T HN 0.192 nan 8.240 nan 0.000 0.564 30 S N 1.099 116.800 115.700 0.002 0.000 2.474 30 S HA 0.028 4.499 4.470 0.000 0.000 0.235 30 S C 1.056 175.689 174.600 0.054 0.000 0.997 30 S CA 0.415 58.629 58.200 0.023 0.000 0.949 30 S CB -0.744 62.458 63.200 0.004 0.000 0.766 30 S HN 0.850 nan 8.310 nan 0.000 0.517 31 T N -2.897 111.698 114.554 0.069 0.000 2.906 31 T HA 0.615 4.965 4.350 0.000 0.000 0.295 31 T C -1.671 173.146 174.700 0.196 0.000 1.075 31 T CA -0.937 61.231 62.100 0.112 0.000 1.005 31 T CB 1.486 70.393 68.868 0.066 0.000 1.136 31 T HN 0.462 nan 8.240 nan 0.000 0.498 32 W N 2.462 123.791 121.300 0.048 0.000 2.883 32 W HA 0.624 5.284 4.660 0.000 0.000 0.335 32 W C -2.515 174.055 176.519 0.086 0.000 1.083 32 W CA -1.775 55.613 57.345 0.072 0.000 1.233 32 W CB 0.878 30.388 29.460 0.083 0.000 1.412 32 W HN 0.769 nan 8.180 nan 0.000 0.490 33 P HA 0.136 nan 4.420 nan 0.000 0.270 33 P C -0.937 176.150 177.300 -0.354 0.000 1.223 33 P CA -0.380 62.033 63.100 -1.145 0.000 0.785 33 P CB 0.395 31.542 31.700 -0.922 0.000 0.923 34 V N 1.965 121.764 119.914 -0.192 0.000 2.508 34 V HA 0.034 4.154 4.120 0.000 0.000 0.281 34 V C 0.334 176.470 176.094 0.070 0.000 1.041 34 V CA -0.362 61.929 62.300 -0.016 0.000 1.016 34 V CB 0.967 32.784 31.823 -0.011 0.000 0.984 34 V HN 0.234 nan 8.190 nan 0.000 0.478 35 V N 6.348 126.304 119.914 0.071 0.000 2.488 35 V HA 0.193 4.313 4.120 0.000 0.000 0.277 35 V C -0.002 176.241 176.094 0.249 0.000 1.046 35 V CA -0.306 62.065 62.300 0.118 0.000 0.986 35 V CB 0.619 32.474 31.823 0.054 0.000 0.989 35 V HN 0.658 nan 8.190 nan 0.000 0.475 36 F N 8.598 128.632 119.950 0.140 0.000 2.495 36 F HA 0.443 4.971 4.527 0.000 0.000 0.365 36 F C -1.324 174.511 175.800 0.058 0.000 1.090 36 F CA -1.925 56.148 58.000 0.121 0.000 1.235 36 F CB 0.745 39.714 39.000 -0.051 0.000 1.119 36 F HN 0.385 nan 8.300 nan 0.000 0.562 37 P HA 0.054 nan 4.420 nan 0.000 0.277 37 P C -1.187 176.026 177.300 -0.145 0.000 1.240 37 P CA -0.478 62.481 63.100 -0.234 0.000 0.798 37 P CB 0.792 32.313 31.700 -0.298 0.000 0.979 38 E N 1.957 122.118 120.200 -0.065 0.000 2.351 38 E HA 0.146 4.496 4.350 0.000 0.000 0.266 38 E C -0.730 175.815 176.600 -0.092 0.000 1.031 38 E CA -0.237 56.146 56.400 -0.029 0.000 0.911 38 E CB 0.040 29.724 29.700 -0.026 0.000 0.986 38 E HN 0.359 nan 8.360 nan 0.000 0.446 39 L N 6.372 127.570 121.223 -0.042 0.000 2.309 39 L HA 0.441 4.781 4.340 0.000 0.000 0.282 39 L C -1.857 174.988 176.870 -0.041 0.000 1.036 39 L CA -2.277 52.509 54.840 -0.090 0.000 0.806 39 L CB 1.175 43.258 42.059 0.041 0.000 1.220 39 L HN 0.557 nan 8.230 nan 0.000 0.429 40 P HA 0.155 nan 4.420 nan 0.000 0.270 40 P C -0.749 176.583 177.300 0.053 0.000 1.223 40 P CA -0.399 62.701 63.100 -0.001 0.000 0.785 40 P CB 0.553 32.260 31.700 0.012 0.000 0.923 41 A N 1.247 124.091 122.820 0.039 0.000 2.354 41 A HA 0.562 4.882 4.320 0.000 0.000 0.269 41 A C 0.117 177.718 177.584 0.029 0.000 1.109 41 A CA -0.271 51.788 52.037 0.037 0.000 0.800 41 A CB 0.063 19.081 19.000 0.030 0.000 1.045 41 A HN 0.544 nan 8.150 nan 0.000 0.489 42 A N 3.987 126.812 122.820 0.009 0.000 2.478 42 A HA 0.606 4.926 4.320 0.000 0.000 0.327 42 A C -2.360 175.163 177.584 -0.102 0.000 1.431 42 A CA -1.601 50.413 52.037 -0.038 0.000 1.014 42 A CB -0.645 18.328 19.000 -0.045 0.000 1.143 42 A HN 0.581 nan 8.150 nan 0.000 0.532 43 P HA -0.155 nan 4.420 nan 0.000 0.228 43 P C 0.319 177.457 177.300 -0.270 0.000 1.031 43 P CA 1.593 64.632 63.100 -0.101 0.000 0.917 43 P CB -0.800 30.843 31.700 -0.095 0.000 0.847 44 Y N 0.077 120.382 120.300 0.010 0.000 4.860 44 Y HA -0.306 4.244 4.550 0.000 0.000 0.229 44 Y C 0.797 176.700 175.900 0.005 0.000 0.996 44 Y CA 0.929 59.033 58.100 0.006 0.000 1.957 44 Y CB -2.402 36.059 38.460 0.003 0.000 1.564 44 Y HN 0.387 nan 8.280 nan 0.000 0.553 45 G N 1.572 110.232 108.800 -0.232 0.000 3.101 45 G HA2 0.524 4.484 3.960 0.000 0.000 0.272 45 G HA3 0.524 4.484 3.960 0.000 0.000 0.272 45 G C 0.980 175.849 174.900 -0.052 0.000 0.801 45 G CA 0.375 45.360 45.100 -0.192 0.000 1.978 45 G HN 1.529 nan 8.290 nan 0.000 0.591 46 G N 2.650 111.457 108.800 0.012 0.000 2.598 46 G HA2 -0.231 3.730 3.960 0.000 0.000 0.269 46 G HA3 -0.231 3.730 3.960 0.000 0.000 0.269 46 G C -1.885 173.018 174.900 0.005 0.000 1.289 46 G CA -0.409 44.698 45.100 0.012 0.000 0.926 46 G HN 0.697 nan 8.290 nan 0.000 0.567 47 P HA 0.348 nan 4.420 nan 0.000 0.264 47 P C 0.505 177.815 177.300 0.017 0.000 1.183 47 P CA -0.217 62.883 63.100 0.001 0.000 0.763 47 P CB 0.234 31.926 31.700 -0.012 0.000 0.807 48 C N 3.272 122.596 119.300 0.041 0.000 2.689 48 C HA 0.146 4.607 4.460 0.000 0.000 0.409 48 C C 1.343 176.387 174.990 0.089 0.000 1.293 48 C CA -0.436 58.633 59.018 0.085 0.000 2.136 48 C CB -0.703 27.113 27.740 0.127 0.000 2.719 48 C HN 0.577 nan 8.230 nan 0.000 0.644 49 R N 2.628 123.188 120.500 0.101 0.000 2.449 49 R HA 0.161 4.501 4.340 0.000 0.000 0.296 49 R C -2.316 174.085 176.300 0.168 0.000 1.047 49 R CA -0.751 55.369 56.100 0.033 0.000 1.018 49 R CB 0.189 30.367 30.300 -0.204 0.000 0.962 49 R HN 0.459 nan 8.270 nan 0.000 0.428 50 P HA 0.036 nan 4.420 nan 0.000 0.268 50 P C -2.479 174.993 177.300 0.287 0.000 1.208 50 P CA -0.967 62.261 63.100 0.215 0.000 0.777 50 P CB 0.163 31.959 31.700 0.160 0.000 0.875 51 P HA 0.029 nan 4.420 nan 0.000 0.268 51 P C -0.188 177.261 177.300 0.248 0.000 1.205 51 P CA 0.161 63.401 63.100 0.233 0.000 0.771 51 P CB 0.512 32.163 31.700 -0.081 0.000 0.858 52 Q N 0.486 120.456 119.800 0.283 0.000 2.540 52 Q HA -0.014 4.326 4.340 0.000 0.000 0.256 52 Q C 0.859 177.002 176.000 0.237 0.000 1.084 52 Q CA 0.171 56.120 55.803 0.244 0.000 0.956 52 Q CB 0.151 29.016 28.738 0.211 0.000 1.303 52 Q HN 0.554 nan 8.270 nan 0.000 0.509 53 H N 0.181 119.337 119.070 0.144 0.000 2.771 53 H HA -0.036 4.520 4.556 0.000 0.000 0.364 53 H C 0.842 176.202 175.328 0.054 0.000 1.133 53 H CA 0.746 56.837 56.048 0.071 0.000 1.423 53 H CB 1.096 30.852 29.762 -0.010 0.000 1.425 53 H HN 0.828 nan 8.280 nan 0.000 0.606 54 T N -0.006 114.195 114.554 -0.589 0.000 2.849 54 T HA -0.218 4.132 4.350 0.000 0.000 0.270 54 T C 2.119 176.710 174.700 -0.181 0.000 1.066 54 T CA 1.302 63.188 62.100 -0.356 0.000 1.130 54 T CB -0.413 68.207 68.868 -0.413 0.000 0.864 54 T HN 0.545 nan 8.240 nan 0.000 0.481 55 S N 1.563 117.199 115.700 -0.107 0.000 2.474 55 S HA -0.024 4.446 4.470 0.000 0.000 0.235 55 S C 1.015 175.690 174.600 0.124 0.000 0.997 55 S CA 0.455 58.720 58.200 0.108 0.000 0.949 55 S CB -0.573 62.798 63.200 0.285 0.000 0.766 55 S HN 0.530 nan 8.310 nan 0.000 0.517 56 K N 0.218 120.702 120.400 0.141 0.000 3.160 56 K HA -0.144 4.176 4.320 0.000 0.000 0.280 56 K C 0.274 176.983 176.600 0.181 0.000 1.154 56 K CA 0.784 57.159 56.287 0.147 0.000 0.822 56 K CB -2.876 29.680 32.500 0.093 0.000 1.239 56 K HN 0.729 nan 8.250 nan 0.000 0.489 57 A N 0.602 123.575 122.820 0.255 0.000 2.407 57 A HA 0.579 4.899 4.320 0.000 0.000 0.248 57 A C 0.646 178.448 177.584 0.362 0.000 1.082 57 A CA 0.413 52.630 52.037 0.300 0.000 0.785 57 A CB 0.544 19.761 19.000 0.362 0.000 1.020 57 A HN 0.481 nan 8.150 nan 0.000 0.489 58 A N 1.299 124.221 122.820 0.171 0.000 2.312 58 A HA 0.713 5.033 4.320 0.000 0.000 0.328 58 A C 0.621 177.904 177.584 -0.501 0.000 1.158 58 A CA -0.029 51.975 52.037 -0.054 0.000 0.821 58 A CB 0.473 19.434 19.000 -0.065 0.000 1.170 58 A HN 2.228 nan 8.150 nan 0.000 0.490 59 A N 3.093 125.342 122.820 -0.952 0.000 2.540 59 A HA 0.513 4.834 4.320 0.000 0.000 0.239 59 A C -1.977 175.180 177.584 -0.711 0.000 1.061 59 A CA -0.754 50.373 52.037 -1.517 0.000 0.758 59 A CB -0.636 17.721 19.000 -1.071 0.000 0.991 59 A HN 0.646 nan 8.150 nan 0.000 0.502 60 P HA 0.158 nan 4.420 nan 0.000 0.271 60 P C -0.759 176.437 177.300 -0.174 0.000 1.218 60 P CA -0.185 62.772 63.100 -0.238 0.000 0.780 60 P CB 0.520 32.151 31.700 -0.114 0.000 0.901 61 R N 2.838 123.284 120.500 -0.090 0.000 2.351 61 R HA 0.337 4.677 4.340 0.000 0.000 0.321 61 R C -0.004 176.303 176.300 0.011 0.000 1.182 61 R CA -0.099 55.981 56.100 -0.034 0.000 1.011 61 R CB -0.480 29.811 30.300 -0.014 0.000 1.048 61 R HN 0.498 nan 8.270 nan 0.000 0.490 62 I N 5.506 126.091 120.570 0.025 0.000 2.362 62 I HA 0.286 4.457 4.170 0.000 0.000 0.289 62 I C -1.916 174.273 176.117 0.120 0.000 0.994 62 I CA -2.732 58.609 61.300 0.067 0.000 1.158 62 I CB 1.866 39.902 38.000 0.059 0.000 1.315 62 I HN 0.267 nan 8.210 nan 0.000 0.451 63 P HA 0.029 nan 4.420 nan 0.000 0.269 63 P C 0.490 177.853 177.300 0.106 0.000 1.215 63 P CA -0.126 63.173 63.100 0.332 0.000 0.780 63 P CB 1.029 32.935 31.700 0.343 0.000 0.898 64 A N 2.945 125.668 122.820 -0.162 0.000 1.978 64 A HA -0.205 4.115 4.320 0.000 0.000 0.220 64 A C 1.558 179.114 177.584 -0.047 0.000 1.170 64 A CA 1.993 53.882 52.037 -0.247 0.000 0.636 64 A CB -1.246 17.417 19.000 -0.563 0.000 0.810 64 A HN 0.654 nan 8.150 nan 0.000 0.448 65 D N -1.671 118.750 120.400 0.035 0.000 2.378 65 D HA -0.079 4.561 4.640 0.000 0.000 0.227 65 D C 1.395 177.759 176.300 0.106 0.000 1.012 65 D CA 0.441 54.486 54.000 0.076 0.000 0.905 65 D CB -0.205 40.651 40.800 0.093 0.000 0.895 65 D HN 0.299 nan 8.370 nan 0.000 0.532 66 R N -0.597 119.977 120.500 0.123 0.000 2.476 66 R HA 0.254 4.594 4.340 0.000 0.000 0.276 66 R C 0.003 176.466 176.300 0.270 0.000 0.941 66 R CA -0.555 55.641 56.100 0.160 0.000 1.088 66 R CB 0.282 30.652 30.300 0.117 0.000 1.216 66 R HN 0.174 nan 8.270 nan 0.000 0.533 67 L N 3.491 124.826 121.223 0.186 0.000 2.350 67 L HA 0.335 4.675 4.340 0.000 0.000 0.275 67 L C -2.162 174.778 176.870 0.117 0.000 1.099 67 L CA -1.989 52.935 54.840 0.140 0.000 0.808 67 L CB 0.794 42.877 42.059 0.041 0.000 1.149 67 L HN -0.093 nan 8.230 nan 0.000 0.442 68 P HA 0.108 nan 4.420 nan 0.000 0.276 68 P C -0.372 176.903 177.300 -0.041 0.000 1.235 68 P CA -0.075 62.857 63.100 -0.281 0.000 0.772 68 P CB 0.669 31.964 31.700 -0.676 0.000 0.871 69 N N 2.534 121.262 118.700 0.045 0.000 2.142 69 N HA -0.171 4.569 4.740 0.000 0.000 0.186 69 N C 0.113 175.761 175.510 0.231 0.000 1.023 69 N CA 1.161 54.289 53.050 0.130 0.000 0.852 69 N CB -0.092 38.471 38.487 0.126 0.000 0.998 69 N HN 0.615 nan 8.380 nan 0.000 0.424 70 H N -0.565 118.523 119.070 0.030 0.000 2.906 70 H HA 0.432 4.989 4.556 0.000 0.000 0.324 70 H C -1.514 173.793 175.328 -0.036 0.000 0.973 70 H CA -0.981 55.096 56.048 0.048 0.000 1.321 70 H CB 0.978 30.714 29.762 -0.044 0.000 1.535 70 H HN -0.175 nan 8.280 nan 0.000 0.518 71 V N 4.040 124.066 119.914 0.187 0.000 2.435 71 V HA 0.579 4.700 4.120 0.000 0.000 0.290 71 V C 0.025 176.103 176.094 -0.027 0.000 1.030 71 V CA -0.532 61.762 62.300 -0.010 0.000 0.881 71 V CB 1.181 33.023 31.823 0.032 0.000 0.983 71 V HN 0.856 nan 8.190 nan 0.000 0.445 72 A N 6.372 129.057 122.820 -0.226 0.000 2.331 72 A HA 0.904 5.224 4.320 0.000 0.000 0.320 72 A C -0.792 176.618 177.584 -0.290 0.000 1.138 72 A CA -0.520 51.372 52.037 -0.242 0.000 0.790 72 A CB 0.746 19.443 19.000 -0.506 0.000 1.206 72 A HN 0.763 nan 8.150 nan 0.000 0.470 73 I N 2.613 123.098 120.570 -0.142 0.000 2.466 73 I HA 0.317 4.488 4.170 0.000 0.000 0.289 73 I C -0.803 175.083 176.117 -0.385 0.000 1.026 73 I CA -0.944 60.202 61.300 -0.257 0.000 1.078 73 I CB 2.146 40.033 38.000 -0.187 0.000 1.249 73 I HN 0.275 nan 8.210 nan 0.000 0.429 74 V N 6.988 126.680 119.914 -0.371 0.000 2.348 74 V HA 0.290 4.411 4.120 0.000 0.000 0.270 74 V C 0.394 176.249 176.094 -0.399 0.000 1.037 74 V CA -0.339 61.758 62.300 -0.338 0.000 0.872 74 V CB 1.041 32.843 31.823 -0.037 0.000 1.002 74 V HN 0.658 nan 8.190 nan 0.000 0.464 75 M N 4.628 123.846 119.600 -0.637 0.000 2.497 75 M HA 0.317 4.797 4.480 0.000 0.000 0.336 75 M C -0.444 175.544 176.300 -0.520 0.000 1.378 75 M CA 0.146 54.849 55.300 -0.994 0.000 1.375 75 M CB -0.026 31.570 32.600 -1.673 0.000 1.337 75 M HN 0.502 nan 8.290 nan 0.000 0.461 76 D N 1.087 121.355 120.400 -0.220 0.000 2.252 76 D HA 0.629 5.269 4.640 0.000 0.000 0.245 76 D C 0.746 177.072 176.300 0.044 0.000 1.009 76 D CA 0.406 54.356 54.000 -0.082 0.000 0.870 76 D CB 1.806 42.583 40.800 -0.038 0.000 1.251 76 D HN 0.724 nan 8.370 nan 0.000 0.460 77 G N 2.975 111.793 108.800 0.029 0.000 2.168 77 G HA2 -0.245 3.716 3.960 0.000 0.000 0.197 77 G HA3 -0.245 3.716 3.960 0.000 0.000 0.197 77 G C 1.046 175.998 174.900 0.087 0.000 0.997 77 G CA 0.161 45.309 45.100 0.079 0.000 0.658 77 G HN 0.478 nan 8.290 nan 0.000 0.513 78 N N 1.099 119.798 118.700 -0.002 0.000 2.013 78 N HA -0.098 4.642 4.740 0.000 0.000 0.195 78 N C 2.445 177.883 175.510 -0.121 0.000 1.051 78 N CA 2.128 55.111 53.050 -0.112 0.000 0.851 78 N CB -0.950 37.332 38.487 -0.341 0.000 1.044 78 N HN 0.570 nan 8.380 nan 0.000 0.422 79 G N 0.922 109.584 108.800 -0.230 0.000 2.440 79 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 79 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 79 G C 1.718 176.604 174.900 -0.023 0.000 1.154 79 G CA 1.052 46.065 45.100 -0.145 0.000 0.767 79 G HN 0.333 nan 8.290 nan 0.000 0.552 80 R N -0.857 119.651 120.500 0.013 0.000 2.081 80 R HA -0.124 4.216 4.340 0.000 0.000 0.235 80 R C 2.233 178.577 176.300 0.073 0.000 1.131 80 R CA 1.552 57.672 56.100 0.033 0.000 0.960 80 R CB -0.552 29.772 30.300 0.040 0.000 0.856 80 R HN 0.502 nan 8.270 nan 0.000 0.436 81 W N 0.545 121.807 121.300 -0.064 0.000 2.342 81 W HA -0.192 4.468 4.660 0.000 0.000 0.297 81 W C 1.917 178.392 176.519 -0.075 0.000 1.213 81 W CA 2.144 59.456 57.345 -0.054 0.000 1.251 81 W CB -0.216 29.220 29.460 -0.041 0.000 1.136 81 W HN 0.248 nan 8.180 nan 0.000 0.526 82 A N -0.749 122.197 122.820 0.210 0.000 1.874 82 A HA -0.106 4.214 4.320 0.000 0.000 0.214 82 A C 1.875 179.392 177.584 -0.112 0.000 1.189 82 A CA 1.986 54.048 52.037 0.041 0.000 0.615 82 A CB -1.311 17.743 19.000 0.091 0.000 0.830 82 A HN 0.243 nan 8.150 nan 0.000 0.443 83 T N 0.384 114.892 114.554 -0.077 0.000 2.759 83 T HA -0.210 4.140 4.350 0.000 0.000 0.269 83 T C 1.995 176.622 174.700 -0.121 0.000 1.042 83 T CA 1.822 63.869 62.100 -0.088 0.000 1.140 83 T CB -0.323 68.508 68.868 -0.061 0.000 0.864 83 T HN 0.596 nan 8.240 nan 0.000 0.455 84 Q N 0.365 120.072 119.800 -0.154 0.000 2.181 84 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 84 Q C 1.973 177.835 176.000 -0.229 0.000 0.980 84 Q CA 1.217 56.908 55.803 -0.187 0.000 0.862 84 Q CB -0.100 28.501 28.738 -0.228 0.000 0.905 84 Q HN 0.415 nan 8.270 nan 0.000 0.429 85 R N -1.036 119.284 120.500 -0.300 0.000 2.388 85 R HA 0.147 4.487 4.340 0.000 0.000 0.247 85 R C 0.704 176.890 176.300 -0.189 0.000 0.931 85 R CA 0.448 56.371 56.100 -0.294 0.000 1.082 85 R CB 0.690 30.712 30.300 -0.463 0.000 1.135 85 R HN 0.303 nan 8.270 nan 0.000 0.525 86 G N 1.123 109.835 108.800 -0.148 0.000 2.160 86 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 86 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 86 G C -0.022 174.821 174.900 -0.096 0.000 1.008 86 G CA 0.072 45.109 45.100 -0.105 0.000 0.724 86 G HN 0.189 nan 8.290 nan 0.000 0.514 87 L N -0.185 120.974 121.223 -0.107 0.000 2.334 87 L HA 0.811 5.151 4.340 0.000 0.000 0.270 87 L C 1.118 177.938 176.870 -0.084 0.000 1.018 87 L CA -0.812 53.975 54.840 -0.089 0.000 0.811 87 L CB 1.571 43.584 42.059 -0.078 0.000 1.271 87 L HN 0.259 nan 8.230 nan 0.000 0.443 88 A N 1.139 123.903 122.820 -0.094 0.000 2.466 88 A HA 0.175 4.495 4.320 0.000 0.000 0.238 88 A C 1.078 178.584 177.584 -0.130 0.000 1.074 88 A CA 0.010 51.979 52.037 -0.113 0.000 0.774 88 A CB 0.142 19.059 19.000 -0.139 0.000 1.015 88 A HN 0.890 nan 8.150 nan 0.000 0.498 89 R N 0.222 120.644 120.500 -0.130 0.000 2.189 89 R HA -0.103 4.238 4.340 0.000 0.000 0.223 89 R C 2.014 178.199 176.300 -0.193 0.000 1.092 89 R CA 1.670 57.688 56.100 -0.137 0.000 0.989 89 R CB -0.482 29.770 30.300 -0.081 0.000 0.876 89 R HN 0.951 nan 8.270 nan 0.000 0.457 90 T N -0.939 113.444 114.554 -0.284 0.000 3.007 90 T HA -0.045 4.305 4.350 0.000 0.000 0.270 90 T C 1.490 175.923 174.700 -0.445 0.000 1.107 90 T CA 0.739 62.486 62.100 -0.590 0.000 1.118 90 T CB 0.050 68.095 68.868 -1.372 0.000 0.889 90 T HN 0.083 nan 8.240 nan 0.000 0.506 91 E N 1.345 121.369 120.200 -0.293 0.000 2.158 91 E HA 0.080 4.431 4.350 0.000 0.000 0.191 91 E C 2.482 179.000 176.600 -0.137 0.000 0.982 91 E CA 0.993 57.259 56.400 -0.222 0.000 0.823 91 E CB -0.863 28.765 29.700 -0.119 0.000 0.766 91 E HN 0.687 nan 8.360 nan 0.000 0.468 92 G N 0.616 109.361 108.800 -0.091 0.000 2.418 92 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 92 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 92 G C 1.256 176.012 174.900 -0.239 0.000 1.158 92 G CA 0.967 45.992 45.100 -0.125 0.000 0.771 92 G HN 0.355 nan 8.290 nan 0.000 0.545 93 H N 0.438 119.451 119.070 -0.094 0.000 2.352 93 H HA 0.019 4.575 4.556 0.000 0.000 0.299 93 H C 2.643 177.952 175.328 -0.031 0.000 1.097 93 H CA 1.536 57.566 56.048 -0.030 0.000 1.311 93 H CB 0.097 29.847 29.762 -0.021 0.000 1.377 93 H HN 0.276 nan 8.280 nan 0.000 0.504 94 K N -0.023 120.324 120.400 -0.088 0.000 2.063 94 K HA -0.146 4.175 4.320 0.000 0.000 0.208 94 K C 1.940 178.688 176.600 0.247 0.000 1.048 94 K CA 1.370 57.664 56.287 0.011 0.000 0.928 94 K CB 0.023 32.136 32.500 -0.644 0.000 0.713 94 K HN 0.246 nan 8.250 nan 0.000 0.442 95 M N -0.237 119.322 119.600 -0.069 0.000 2.319 95 M HA -0.039 4.441 4.480 0.000 0.000 0.265 95 M C 2.295 178.569 176.300 -0.044 0.000 1.068 95 M CA 1.216 56.437 55.300 -0.132 0.000 1.118 95 M CB -1.091 31.151 32.600 -0.598 0.000 1.395 95 M HN 0.269 nan 8.290 nan 0.000 0.435 96 G N -0.006 108.836 108.800 0.070 0.000 2.443 96 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 96 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 96 G C 1.483 176.653 174.900 0.450 0.000 1.131 96 G CA 0.729 46.004 45.100 0.292 0.000 0.775 96 G HN 0.567 nan 8.290 nan 0.000 0.547 97 E N 0.674 121.177 120.200 0.504 0.000 2.070 97 E HA -0.170 4.180 4.350 0.000 0.000 0.197 97 E C 2.738 179.559 176.600 0.369 0.000 1.004 97 E CA 1.220 57.914 56.400 0.491 0.000 0.805 97 E CB -0.264 29.783 29.700 0.578 0.000 0.744 97 E HN 0.336 nan 8.360 nan 0.000 0.451 98 A N 0.526 123.531 122.820 0.309 0.000 1.972 98 A HA -0.116 4.204 4.320 0.000 0.000 0.219 98 A C 2.389 180.131 177.584 0.263 0.000 1.169 98 A CA 1.366 53.568 52.037 0.274 0.000 0.635 98 A CB -0.505 18.545 19.000 0.083 0.000 0.810 98 A HN 0.238 nan 8.150 nan 0.000 0.446 99 V N -0.404 119.575 119.914 0.109 0.000 2.515 99 V HA -0.207 3.913 4.120 0.000 0.000 0.250 99 V C 2.535 178.735 176.094 0.176 0.000 1.058 99 V CA 1.788 64.047 62.300 -0.068 0.000 1.064 99 V CB -0.671 30.757 31.823 -0.659 0.000 0.675 99 V HN 0.380 nan 8.190 nan 0.000 0.461 100 V N -0.030 120.142 119.914 0.431 0.000 2.295 100 V HA -0.237 3.883 4.120 0.000 0.000 0.246 100 V C 2.314 178.604 176.094 0.328 0.000 1.049 100 V CA 1.815 64.416 62.300 0.501 0.000 1.024 100 V CB -0.495 31.605 31.823 0.462 0.000 0.648 100 V HN 0.386 nan 8.190 nan 0.000 0.447 101 I N 0.397 121.146 120.570 0.298 0.000 2.252 101 I HA -0.190 3.980 4.170 0.000 0.000 0.245 101 I C 2.354 178.605 176.117 0.222 0.000 1.102 101 I CA 1.868 63.281 61.300 0.189 0.000 1.385 101 I CB -1.326 36.747 38.000 0.122 0.000 1.064 101 I HN 0.416 nan 8.210 nan 0.000 0.414 102 D N 1.108 121.768 120.400 0.434 0.000 2.123 102 D HA -0.197 4.443 4.640 0.000 0.000 0.196 102 D C 2.036 178.446 176.300 0.184 0.000 0.992 102 D CA 1.259 55.493 54.000 0.390 0.000 0.833 102 D CB 0.089 41.083 40.800 0.322 0.000 0.954 102 D HN 0.136 nan 8.370 nan 0.000 0.455 103 I N 0.657 121.332 120.570 0.176 0.000 2.315 103 I HA -0.060 4.110 4.170 0.000 0.000 0.248 103 I C 2.346 178.567 176.117 0.173 0.000 1.117 103 I CA 0.900 62.301 61.300 0.169 0.000 1.404 103 I CB -0.835 37.355 38.000 0.316 0.000 1.071 103 I HN 0.061 nan 8.210 nan 0.000 0.419 104 A N -0.537 122.386 122.820 0.171 0.000 1.883 104 A HA -0.263 4.057 4.320 0.000 0.000 0.217 104 A C 2.495 180.147 177.584 0.113 0.000 1.186 104 A CA 2.098 54.208 52.037 0.123 0.000 0.624 104 A CB -1.424 17.622 19.000 0.078 0.000 0.822 104 A HN 0.519 nan 8.150 nan 0.000 0.444 105 C N -1.110 118.264 119.300 0.123 0.000 2.429 105 C HA 0.013 4.473 4.460 0.000 0.000 0.277 105 C C 2.979 178.089 174.990 0.201 0.000 1.262 105 C CA 0.624 59.731 59.018 0.147 0.000 1.733 105 C CB -1.636 26.204 27.740 0.166 0.000 2.010 105 C HN 0.717 nan 8.230 nan 0.000 0.483 106 G N 0.207 109.128 108.800 0.201 0.000 2.403 106 G HA2 0.038 3.998 3.960 0.000 0.000 0.216 106 G HA3 0.038 3.998 3.960 0.000 0.000 0.216 106 G C 1.884 177.052 174.900 0.448 0.000 1.154 106 G CA 0.930 46.232 45.100 0.337 0.000 0.784 106 G HN 0.598 nan 8.290 nan 0.000 0.538 107 A N 0.975 123.953 122.820 0.263 0.000 1.892 107 A HA -0.059 4.261 4.320 0.000 0.000 0.218 107 A C 2.395 180.077 177.584 0.162 0.000 1.188 107 A CA 1.492 53.656 52.037 0.213 0.000 0.631 107 A CB -0.413 18.677 19.000 0.150 0.000 0.822 107 A HN 0.386 nan 8.150 nan 0.000 0.447 108 I N -0.737 119.914 120.570 0.134 0.000 2.202 108 I HA -0.247 3.923 4.170 0.000 0.000 0.242 108 I C 2.514 178.678 176.117 0.079 0.000 1.091 108 I CA 1.612 62.960 61.300 0.079 0.000 1.368 108 I CB -0.467 37.570 38.000 0.062 0.000 1.058 108 I HN 0.426 nan 8.210 nan 0.000 0.410 109 E N 0.426 120.710 120.200 0.139 0.000 2.110 109 E HA -0.254 4.096 4.350 0.000 0.000 0.193 109 E C 2.062 178.654 176.600 -0.012 0.000 0.988 109 E CA 1.116 57.569 56.400 0.088 0.000 0.804 109 E CB -0.083 29.739 29.700 0.205 0.000 0.745 109 E HN 0.282 nan 8.360 nan 0.000 0.458 110 L N -0.642 120.607 121.223 0.042 0.000 2.240 110 L HA 0.079 4.419 4.340 0.000 0.000 0.211 110 L C 1.315 178.168 176.870 -0.028 0.000 1.106 110 L CA 1.763 56.566 54.840 -0.062 0.000 0.793 110 L CB 0.165 42.251 42.059 0.046 0.000 0.927 110 L HN 0.249 nan 8.230 nan 0.000 0.446 111 G N -0.541 108.263 108.800 0.006 0.000 2.131 111 G HA2 -0.223 3.737 3.960 0.000 0.000 0.201 111 G HA3 -0.223 3.737 3.960 0.000 0.000 0.201 111 G C 0.267 175.167 174.900 -0.001 0.000 1.000 111 G CA 0.047 45.138 45.100 -0.016 0.000 0.680 111 G HN 0.276 nan 8.290 nan 0.000 0.514 112 I N 0.531 121.122 120.570 0.035 0.000 2.556 112 I HA 0.171 4.341 4.170 0.000 0.000 0.284 112 I C 1.504 177.635 176.117 0.023 0.000 1.114 112 I CA -0.324 61.006 61.300 0.051 0.000 1.418 112 I CB 0.929 38.982 38.000 0.088 0.000 1.394 112 I HN -0.109 nan 8.210 nan 0.000 0.552 113 K N 4.401 124.824 120.400 0.037 0.000 2.284 113 K HA 0.099 4.419 4.320 0.000 0.000 0.198 113 K C -0.639 175.817 176.600 -0.240 0.000 1.048 113 K CA 0.750 56.995 56.287 -0.071 0.000 0.987 113 K CB 0.168 32.677 32.500 0.016 0.000 0.800 113 K HN 0.481 nan 8.250 nan 0.000 0.486 114 W N 0.512 121.784 121.300 -0.047 0.000 2.839 114 W HA 0.432 5.092 4.660 0.001 0.000 0.334 114 W C -1.146 175.377 176.519 0.008 0.000 1.064 114 W CA -0.787 56.483 57.345 -0.125 0.000 1.236 114 W CB 1.242 30.479 29.460 -0.372 0.000 1.405 114 W HN -0.251 nan 8.180 nan 0.000 0.478 115 L N 3.455 124.821 121.223 0.239 0.000 2.441 115 L HA 0.660 5.001 4.340 0.000 0.000 0.270 115 L C -0.814 176.202 176.870 0.243 0.000 0.973 115 L CA -0.277 54.710 54.840 0.244 0.000 0.842 115 L CB 1.762 43.915 42.059 0.158 0.000 1.239 115 L HN 0.216 nan 8.230 nan 0.000 0.406 116 S N 5.968 121.838 115.700 0.283 0.000 2.449 116 S HA 0.758 5.228 4.470 0.000 0.000 0.310 116 S C -0.668 174.073 174.600 0.235 0.000 1.096 116 S CA -0.494 57.853 58.200 0.246 0.000 1.095 116 S CB 1.073 64.391 63.200 0.197 0.000 1.007 116 S HN 0.524 nan 8.310 nan 0.000 0.474 117 L N 3.178 124.498 121.223 0.163 0.000 2.333 117 L HA 0.414 4.754 4.340 0.000 0.000 0.280 117 L C -0.696 176.055 176.870 -0.197 0.000 1.004 117 L CA -0.694 54.120 54.840 -0.043 0.000 0.820 117 L CB 1.312 43.348 42.059 -0.038 0.000 1.247 117 L HN 0.729 nan 8.230 nan 0.000 0.416 118 Y N 2.783 122.631 120.300 -0.753 0.000 2.568 118 Y HA 0.144 4.694 4.550 0.000 0.000 0.338 118 Y C 1.191 176.754 175.900 -0.561 0.000 1.245 118 Y CA -0.713 56.814 58.100 -0.956 0.000 1.667 118 Y CB 1.032 38.575 38.460 -1.529 0.000 1.568 118 Y HN 0.875 nan 8.280 nan 0.000 0.471 119 A N 5.139 127.802 122.820 -0.262 0.000 1.898 119 A HA -0.074 4.246 4.320 0.000 0.000 0.214 119 A C -0.237 177.272 177.584 -0.125 0.000 1.183 119 A CA 0.857 52.708 52.037 -0.310 0.000 0.622 119 A CB 0.128 18.737 19.000 -0.652 0.000 0.824 119 A HN 0.646 nan 8.150 nan 0.000 0.444 120 F N -0.459 119.357 119.950 -0.223 0.000 2.689 120 F HA 0.478 5.005 4.527 0.000 0.000 0.332 120 F C -0.126 175.576 175.800 -0.164 0.000 1.209 120 F CA -0.622 57.227 58.000 -0.251 0.000 1.028 120 F CB 1.461 40.334 39.000 -0.212 0.000 1.291 120 F HN -0.024 nan 8.300 nan 0.000 0.500 121 S N 2.530 117.820 115.700 -0.684 0.000 2.584 121 S HA 0.217 4.687 4.470 0.000 0.000 0.273 121 S C 1.405 175.885 174.600 -0.200 0.000 1.311 121 S CA 0.207 58.178 58.200 -0.381 0.000 1.034 121 S CB 1.268 64.064 63.200 -0.674 0.000 0.939 121 S HN 0.853 nan 8.310 nan 0.000 0.513 122 T N 1.346 116.009 114.554 0.182 0.000 2.897 122 T HA -0.053 4.297 4.350 0.000 0.000 0.271 122 T C 1.083 175.919 174.700 0.228 0.000 1.084 122 T CA 1.046 63.346 62.100 0.332 0.000 1.123 122 T CB -0.307 68.752 68.868 0.319 0.000 0.865 122 T HN 0.637 nan 8.240 nan 0.000 0.496 123 E N 1.645 121.859 120.200 0.022 0.000 2.358 123 E HA 0.049 4.400 4.350 0.000 0.000 0.195 123 E C 1.684 178.199 176.600 -0.142 0.000 1.010 123 E CA 0.347 56.740 56.400 -0.012 0.000 0.856 123 E CB -0.515 29.169 29.700 -0.027 0.000 0.795 123 E HN 0.758 nan 8.360 nan 0.000 0.504 124 N N -0.291 118.135 118.700 -0.456 0.000 2.512 124 N HA -0.115 4.626 4.740 0.000 0.000 0.183 124 N C 1.092 176.385 175.510 -0.361 0.000 1.073 124 N CA 0.205 52.861 53.050 -0.656 0.000 0.911 124 N CB -0.139 37.462 38.487 -1.477 0.000 0.964 124 N HN 0.241 nan 8.380 nan 0.000 0.447 125 W N 1.716 123.012 121.300 -0.007 0.000 2.538 125 W HA -0.041 4.619 4.660 0.000 0.000 0.254 125 W C 1.558 178.111 176.519 0.055 0.000 1.249 125 W CA 0.237 57.650 57.345 0.113 0.000 1.253 125 W CB 0.085 29.629 29.460 0.140 0.000 1.130 125 W HN 0.009 nan 8.180 nan 0.000 0.618 126 K N 0.298 120.807 120.400 0.182 0.000 2.444 126 K HA 0.092 4.412 4.320 0.000 0.000 0.193 126 K C 0.845 177.484 176.600 0.065 0.000 1.024 126 K CA 0.241 56.596 56.287 0.114 0.000 1.077 126 K CB 0.044 32.585 32.500 0.068 0.000 0.833 126 K HN 0.148 nan 8.250 nan 0.000 0.517 127 R N 1.506 122.028 120.500 0.036 0.000 2.747 127 R HA 0.068 4.408 4.340 0.000 0.000 0.278 127 R C 0.559 176.896 176.300 0.061 0.000 1.153 127 R CA -0.099 56.012 56.100 0.018 0.000 1.206 127 R CB 0.339 30.620 30.300 -0.031 0.000 1.161 127 R HN 0.064 nan 8.270 nan 0.000 0.589 128 S N 1.132 116.861 115.700 0.048 0.000 2.560 128 S HA 0.032 4.502 4.470 0.000 0.000 0.284 128 S C -1.538 173.117 174.600 0.092 0.000 1.327 128 S CA -1.159 57.079 58.200 0.063 0.000 1.055 128 S CB 0.853 64.079 63.200 0.043 0.000 0.868 128 S HN 0.439 nan 8.310 nan 0.000 0.506 129 P HA -0.121 nan 4.420 nan 0.000 0.218 129 P C 0.871 178.252 177.300 0.136 0.000 1.148 129 P CA 1.280 64.470 63.100 0.150 0.000 0.822 129 P CB 0.040 31.828 31.700 0.148 0.000 0.784 130 E N 0.368 120.631 120.200 0.105 0.000 2.051 130 E HA -0.190 4.160 4.350 0.000 0.000 0.192 130 E C 2.219 178.881 176.600 0.104 0.000 0.991 130 E CA 1.235 57.696 56.400 0.102 0.000 0.799 130 E CB -0.751 28.989 29.700 0.067 0.000 0.748 130 E HN 0.430 nan 8.360 nan 0.000 0.449 131 E N 0.337 120.580 120.200 0.072 0.000 2.072 131 E HA -0.159 4.191 4.350 0.000 0.000 0.191 131 E C 1.957 178.604 176.600 0.079 0.000 0.985 131 E CA 1.060 57.499 56.400 0.065 0.000 0.801 131 E CB 0.133 29.851 29.700 0.031 0.000 0.750 131 E HN 0.070 nan 8.360 nan 0.000 0.452 132 V N 1.254 121.204 119.914 0.060 0.000 2.295 132 V HA -0.269 3.852 4.120 0.000 0.000 0.246 132 V C 2.470 178.486 176.094 -0.129 0.000 1.049 132 V CA 2.089 64.388 62.300 -0.001 0.000 1.024 132 V CB -0.522 31.339 31.823 0.063 0.000 0.648 132 V HN 0.275 nan 8.190 nan 0.000 0.447 133 R N -1.096 119.404 120.500 0.001 0.000 2.096 133 R HA -0.164 4.176 4.340 0.000 0.000 0.235 133 R C 2.254 178.494 176.300 -0.100 0.000 1.127 133 R CA 1.909 57.996 56.100 -0.021 0.000 0.968 133 R CB -0.529 29.918 30.300 0.245 0.000 0.861 133 R HN 0.562 nan 8.270 nan 0.000 0.440 134 F N 1.616 121.509 119.950 -0.095 0.000 2.069 134 F HA -0.182 4.345 4.527 0.000 0.000 0.298 134 F C 1.903 177.627 175.800 -0.127 0.000 1.113 134 F CA 1.496 59.450 58.000 -0.077 0.000 1.214 134 F CB -0.259 38.694 39.000 -0.079 0.000 0.978 134 F HN -0.113 nan 8.300 nan 0.000 0.474 135 L N -0.389 120.738 121.223 -0.161 0.000 2.141 135 L HA -0.240 4.100 4.340 0.000 0.000 0.209 135 L C 2.523 179.146 176.870 -0.412 0.000 1.094 135 L CA 0.690 55.383 54.840 -0.246 0.000 0.763 135 L CB -0.598 41.428 42.059 -0.055 0.000 0.908 135 L HN 0.259 nan 8.230 nan 0.000 0.437 136 M N -0.441 118.750 119.600 -0.682 0.000 2.064 136 M HA -0.103 4.378 4.480 0.000 0.000 0.260 136 M C 2.470 178.394 176.300 -0.627 0.000 1.073 136 M CA 2.012 56.734 55.300 -0.963 0.000 1.124 136 M CB -1.688 29.721 32.600 -1.985 0.000 1.326 136 M HN 0.312 nan 8.290 nan 0.000 0.410 137 G N -0.703 107.770 108.800 -0.545 0.000 2.442 137 G HA2 -0.266 3.695 3.960 0.000 0.000 0.219 137 G HA3 -0.266 3.695 3.960 0.000 0.000 0.219 137 G C 1.445 176.252 174.900 -0.156 0.000 1.141 137 G CA 0.608 45.627 45.100 -0.135 0.000 0.763 137 G HN 0.359 nan 8.290 nan 0.000 0.554 138 F N 1.757 121.416 119.950 -0.485 0.000 2.163 138 F HA 0.056 4.583 4.527 0.000 0.000 0.297 138 F C 2.469 178.151 175.800 -0.196 0.000 1.094 138 F CA 1.283 59.025 58.000 -0.430 0.000 1.290 138 F CB -0.214 38.305 39.000 -0.802 0.000 1.017 138 F HN 0.056 nan 8.300 nan 0.000 0.483 139 N N 0.498 119.092 118.700 -0.178 0.000 2.166 139 N HA -0.221 4.519 4.740 0.000 0.000 0.186 139 N C 2.172 177.588 175.510 -0.157 0.000 1.019 139 N CA 1.194 54.175 53.050 -0.115 0.000 0.856 139 N CB -0.446 38.045 38.487 0.005 0.000 0.993 139 N HN 0.350 nan 8.380 nan 0.000 0.426 140 R N 1.278 121.686 120.500 -0.152 0.000 2.083 140 R HA -0.138 4.202 4.340 0.000 0.000 0.237 140 R C 0.990 177.202 176.300 -0.146 0.000 1.137 140 R CA 1.736 57.769 56.100 -0.112 0.000 0.951 140 R CB -0.062 30.220 30.300 -0.030 0.000 0.851 140 R HN 0.085 nan 8.270 nan 0.000 0.434 141 D N -0.025 120.266 120.400 -0.182 0.000 2.117 141 D HA -0.098 4.542 4.640 0.000 0.000 0.198 141 D C 2.030 178.165 176.300 -0.276 0.000 0.982 141 D CA 1.050 54.935 54.000 -0.193 0.000 0.828 141 D CB -0.173 40.535 40.800 -0.152 0.000 0.967 141 D HN 0.099 nan 8.370 nan 0.000 0.464 142 V N 0.789 120.449 119.914 -0.423 0.000 2.295 142 V HA -0.215 3.905 4.120 0.000 0.000 0.246 142 V C 2.670 178.593 176.094 -0.285 0.000 1.049 142 V CA 1.063 63.124 62.300 -0.398 0.000 1.024 142 V CB -0.481 31.057 31.823 -0.474 0.000 0.648 142 V HN 0.053 nan 8.190 nan 0.000 0.447 143 V N -0.200 119.546 119.914 -0.280 0.000 2.255 143 V HA -0.307 3.813 4.120 0.000 0.000 0.247 143 V C 2.589 178.562 176.094 -0.203 0.000 1.051 143 V CA 2.514 64.651 62.300 -0.273 0.000 1.018 143 V CB -0.765 30.907 31.823 -0.252 0.000 0.641 143 V HN 0.473 nan 8.190 nan 0.000 0.445 144 R N -0.297 120.102 120.500 -0.169 0.000 2.083 144 R HA -0.202 4.138 4.340 0.000 0.000 0.237 144 R C 2.557 178.775 176.300 -0.136 0.000 1.137 144 R CA 2.014 58.035 56.100 -0.132 0.000 0.951 144 R CB -0.270 29.966 30.300 -0.108 0.000 0.851 144 R HN 0.385 nan 8.270 nan 0.000 0.434 145 R N -0.360 120.046 120.500 -0.157 0.000 2.115 145 R HA -0.039 4.301 4.340 0.000 0.000 0.230 145 R C 1.492 177.699 176.300 -0.154 0.000 1.111 145 R CA 1.157 57.167 56.100 -0.150 0.000 0.976 145 R CB 0.195 30.390 30.300 -0.176 0.000 0.870 145 R HN 0.081 nan 8.270 nan 0.000 0.445 146 R N -0.220 120.172 120.500 -0.180 0.000 2.335 146 R HA 0.056 4.396 4.340 0.000 0.000 0.210 146 R C 1.857 178.025 176.300 -0.221 0.000 0.892 146 R CA 0.338 56.316 56.100 -0.204 0.000 1.048 146 R CB 0.074 30.256 30.300 -0.197 0.000 1.067 146 R HN 0.358 nan 8.270 nan 0.000 0.524 147 R N 0.569 120.955 120.500 -0.189 0.000 2.115 147 R HA -0.038 4.302 4.340 0.000 0.000 0.230 147 R C 0.618 176.821 176.300 -0.162 0.000 1.111 147 R CA 1.506 57.502 56.100 -0.173 0.000 0.976 147 R CB -0.233 29.980 30.300 -0.145 0.000 0.870 147 R HN -0.101 nan 8.270 nan 0.000 0.445 148 D N 0.909 121.216 120.400 -0.155 0.000 2.097 148 D HA -0.102 4.538 4.640 0.000 0.000 0.195 148 D C 1.800 177.985 176.300 -0.193 0.000 0.989 148 D CA 1.961 55.876 54.000 -0.141 0.000 0.827 148 D CB -0.535 40.198 40.800 -0.113 0.000 0.966 148 D HN 0.220 nan 8.370 nan 0.000 0.456 149 T N 1.378 115.759 114.554 -0.287 0.000 2.635 149 T HA -0.128 4.223 4.350 0.000 0.000 0.267 149 T C 2.216 176.663 174.700 -0.421 0.000 1.040 149 T CA 0.782 62.584 62.100 -0.497 0.000 1.156 149 T CB -0.435 67.931 68.868 -0.836 0.000 0.863 149 T HN 0.117 nan 8.240 nan 0.000 0.430 150 L N 0.629 121.655 121.223 -0.327 0.000 2.042 150 L HA -0.133 4.207 4.340 0.000 0.000 0.210 150 L C 2.726 179.495 176.870 -0.169 0.000 1.076 150 L CA 1.459 56.158 54.840 -0.235 0.000 0.749 150 L CB -0.522 41.423 42.059 -0.191 0.000 0.893 150 L HN 0.237 nan 8.230 nan 0.000 0.432 151 K N 0.665 120.976 120.400 -0.149 0.000 2.026 151 K HA -0.229 4.091 4.320 0.000 0.000 0.208 151 K C 2.229 178.775 176.600 -0.091 0.000 1.048 151 K CA 1.497 57.720 56.287 -0.106 0.000 0.929 151 K CB -0.007 32.439 32.500 -0.091 0.000 0.713 151 K HN 0.110 nan 8.250 nan 0.000 0.439 152 K N 0.459 120.797 120.400 -0.102 0.000 2.152 152 K HA -0.093 4.227 4.320 0.000 0.000 0.206 152 K C 1.800 178.372 176.600 -0.047 0.000 1.048 152 K CA 1.052 57.300 56.287 -0.065 0.000 0.933 152 K CB 0.003 32.466 32.500 -0.062 0.000 0.721 152 K HN 0.221 nan 8.250 nan 0.000 0.447 153 L N -0.565 120.611 121.223 -0.079 0.000 2.599 153 L HA 0.069 4.409 4.340 0.000 0.000 0.230 153 L C 1.027 177.871 176.870 -0.044 0.000 1.141 153 L CA 0.429 55.243 54.840 -0.044 0.000 0.877 153 L CB 0.187 42.206 42.059 -0.067 0.000 1.009 153 L HN 0.419 nan 8.230 nan 0.000 0.447 154 G N 0.107 108.872 108.800 -0.058 0.000 2.136 154 G HA2 -0.243 3.718 3.960 0.000 0.000 0.242 154 G HA3 -0.243 3.718 3.960 0.000 0.000 0.242 154 G C 0.202 175.052 174.900 -0.084 0.000 0.989 154 G CA 0.028 45.091 45.100 -0.062 0.000 0.682 154 G HN 0.102 nan 8.290 nan 0.000 0.522 155 V N 0.858 120.718 119.914 -0.091 0.000 2.555 155 V HA 0.404 4.524 4.120 0.000 0.000 0.286 155 V C 1.072 177.100 176.094 -0.109 0.000 1.044 155 V CA -0.044 62.194 62.300 -0.104 0.000 1.026 155 V CB 1.425 33.189 31.823 -0.098 0.000 0.981 155 V HN 0.473 nan 8.190 nan 0.000 0.480 156 R N 5.014 125.433 120.500 -0.134 0.000 2.229 156 R HA 0.613 4.953 4.340 0.000 0.000 0.332 156 R C -0.922 175.318 176.300 -0.101 0.000 0.989 156 R CA -0.428 55.598 56.100 -0.123 0.000 0.842 156 R CB 0.869 31.072 30.300 -0.161 0.000 1.119 156 R HN 0.785 nan 8.270 nan 0.000 0.456 157 I N 4.825 125.359 120.570 -0.060 0.000 2.562 157 I HA 0.549 4.719 4.170 0.000 0.000 0.301 157 I C -0.940 175.196 176.117 0.032 0.000 1.003 157 I CA -0.843 60.447 61.300 -0.016 0.000 1.127 157 I CB 0.972 38.945 38.000 -0.045 0.000 1.304 157 I HN 0.758 nan 8.210 nan 0.000 0.446 158 R N 4.761 125.321 120.500 0.099 0.000 2.716 158 R HA 0.199 4.539 4.340 0.000 0.000 0.271 158 R C -2.075 174.391 176.300 0.276 0.000 1.028 158 R CA -0.784 55.413 56.100 0.162 0.000 0.883 158 R CB 0.464 30.841 30.300 0.128 0.000 1.250 158 R HN 0.685 nan 8.270 nan 0.000 0.465 159 W N 2.483 123.858 121.300 0.126 0.000 2.238 159 W HA 0.458 5.118 4.660 0.000 0.000 0.321 159 W C -1.096 175.521 176.519 0.162 0.000 1.293 159 W CA -0.168 57.279 57.345 0.169 0.000 1.204 159 W CB 0.742 30.288 29.460 0.144 0.000 1.167 159 W HN 0.306 nan 8.180 nan 0.000 0.553 160 V N 7.448 127.130 119.914 -0.386 0.000 2.531 160 V HA 0.953 5.073 4.120 0.000 0.000 0.301 160 V C 0.409 176.132 176.094 -0.618 0.000 1.034 160 V CA -0.136 61.837 62.300 -0.544 0.000 0.865 160 V CB 0.630 32.360 31.823 -0.156 0.000 0.995 160 V HN 0.989 nan 8.190 nan 0.000 0.424 161 G N 2.596 110.909 108.800 -0.812 0.000 2.327 161 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 161 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 161 G C -1.203 173.640 174.900 -0.096 0.000 1.290 161 G CA 0.024 45.050 45.100 -0.124 0.000 0.857 161 G HN 0.839 nan 8.290 nan 0.000 0.520 162 S N -1.073 114.811 115.700 0.306 0.000 2.525 162 S HA 0.519 4.989 4.470 0.000 0.000 0.290 162 S C 1.394 176.295 174.600 0.501 0.000 1.152 162 S CA -0.324 58.053 58.200 0.296 0.000 1.072 162 S CB 1.568 64.887 63.200 0.198 0.000 1.027 162 S HN 0.638 nan 8.310 nan 0.000 0.500 163 R N 1.976 122.723 120.500 0.412 0.000 2.066 163 R HA 0.057 4.397 4.340 0.000 0.000 0.232 163 R C -1.524 174.908 176.300 0.220 0.000 1.131 163 R CA 0.678 56.991 56.100 0.356 0.000 0.955 163 R CB -1.574 28.885 30.300 0.266 0.000 0.851 163 R HN 0.506 nan 8.270 nan 0.000 0.432 164 P HA -0.038 nan 4.420 nan 0.000 0.262 164 P C -0.276 177.049 177.300 0.043 0.000 1.182 164 P CA 0.836 63.978 63.100 0.069 0.000 0.761 164 P CB 0.500 32.218 31.700 0.030 0.000 0.795 165 R N -1.198 119.291 120.500 -0.019 0.000 3.621 165 R HA -0.215 4.125 4.340 0.000 0.000 0.410 165 R C 0.383 176.812 176.300 0.216 0.000 0.541 165 R CA 0.678 56.708 56.100 -0.118 0.000 1.518 165 R CB -1.944 27.930 30.300 -0.709 0.000 2.022 165 R HN 0.316 nan 8.270 nan 0.000 0.356 166 L N 2.461 123.864 121.223 0.300 0.000 2.462 166 L HA 0.114 4.454 4.340 0.000 0.000 0.272 166 L C 0.024 177.056 176.870 0.271 0.000 1.166 166 L CA 0.051 55.070 54.840 0.297 0.000 0.880 166 L CB 0.089 42.255 42.059 0.179 0.000 1.142 166 L HN 0.032 nan 8.230 nan 0.000 0.473 167 W N 5.906 127.207 121.300 0.001 0.000 2.385 167 W HA 0.023 4.683 4.660 0.000 0.000 0.336 167 W C 1.564 178.020 176.519 -0.106 0.000 1.351 167 W CA -0.055 57.263 57.345 -0.046 0.000 1.295 167 W CB -0.274 29.149 29.460 -0.062 0.000 1.239 167 W HN 0.653 nan 8.180 nan 0.000 0.565 168 R N 1.644 122.191 120.500 0.078 0.000 2.120 168 R HA -0.170 4.170 4.340 0.000 0.000 0.234 168 R C 2.321 178.604 176.300 -0.028 0.000 1.123 168 R CA 1.701 57.790 56.100 -0.017 0.000 0.975 168 R CB -0.398 29.880 30.300 -0.036 0.000 0.866 168 R HN 0.591 nan 8.270 nan 0.000 0.446 169 S N 0.216 115.928 115.700 0.020 0.000 2.383 169 S HA -0.109 4.362 4.470 0.000 0.000 0.229 169 S C 2.088 176.687 174.600 -0.002 0.000 1.030 169 S CA 1.351 59.563 58.200 0.019 0.000 1.002 169 S CB -0.496 62.744 63.200 0.067 0.000 0.829 169 S HN 0.055 nan 8.310 nan 0.000 0.467 170 V N 2.193 122.110 119.914 0.006 0.000 2.323 170 V HA -0.062 4.058 4.120 0.000 0.000 0.244 170 V C 2.477 178.435 176.094 -0.226 0.000 1.041 170 V CA 1.677 63.916 62.300 -0.101 0.000 1.025 170 V CB -0.769 30.972 31.823 -0.137 0.000 0.656 170 V HN 0.470 nan 8.190 nan 0.000 0.451 171 I N 0.661 121.026 120.570 -0.342 0.000 2.208 171 I HA -0.250 3.920 4.170 0.000 0.000 0.245 171 I C 2.389 178.369 176.117 -0.227 0.000 1.097 171 I CA 1.595 62.594 61.300 -0.503 0.000 1.363 171 I CB -0.581 37.086 38.000 -0.554 0.000 1.051 171 I HN 0.343 nan 8.210 nan 0.000 0.413 172 N N 0.666 119.282 118.700 -0.140 0.000 2.069 172 N HA -0.175 4.565 4.740 0.000 0.000 0.191 172 N C 1.791 177.261 175.510 -0.066 0.000 1.031 172 N CA 1.208 54.211 53.050 -0.077 0.000 0.852 172 N CB -0.249 38.204 38.487 -0.057 0.000 1.018 172 N HN 0.315 nan 8.380 nan 0.000 0.423 173 E N 0.485 120.639 120.200 -0.077 0.000 2.106 173 E HA -0.044 4.306 4.350 0.000 0.000 0.192 173 E C 2.200 178.756 176.600 -0.073 0.000 0.984 173 E CA 0.386 56.742 56.400 -0.075 0.000 0.806 173 E CB -0.326 29.323 29.700 -0.085 0.000 0.750 173 E HN 0.390 nan 8.360 nan 0.000 0.458 174 L N 0.583 121.764 121.223 -0.070 0.000 2.141 174 L HA -0.119 4.222 4.340 0.000 0.000 0.209 174 L C 2.486 179.374 176.870 0.030 0.000 1.094 174 L CA 0.972 55.804 54.840 -0.013 0.000 0.763 174 L CB -0.441 41.653 42.059 0.059 0.000 0.908 174 L HN 0.051 nan 8.230 nan 0.000 0.437 175 A N -0.302 122.528 122.820 0.016 0.000 1.877 175 A HA -0.159 4.161 4.320 0.000 0.000 0.216 175 A C 2.342 179.933 177.584 0.013 0.000 1.186 175 A CA 1.816 53.876 52.037 0.038 0.000 0.620 175 A CB -0.861 18.153 19.000 0.024 0.000 0.822 175 A HN 0.160 nan 8.150 nan 0.000 0.443 176 V N -0.023 119.883 119.914 -0.013 0.000 2.287 176 V HA -0.299 3.822 4.120 0.000 0.000 0.248 176 V C 3.086 179.161 176.094 -0.030 0.000 1.053 176 V CA 2.133 64.419 62.300 -0.024 0.000 1.027 176 V CB -1.317 30.483 31.823 -0.038 0.000 0.646 176 V HN 0.634 nan 8.190 nan 0.000 0.447 177 A N -0.412 122.384 122.820 -0.041 0.000 1.908 177 A HA -0.309 4.012 4.320 0.000 0.000 0.218 177 A C 2.294 179.858 177.584 -0.033 0.000 1.181 177 A CA 2.200 54.204 52.037 -0.055 0.000 0.627 177 A CB -0.557 18.393 19.000 -0.084 0.000 0.818 177 A HN 0.688 nan 8.150 nan 0.000 0.445 178 E N -0.421 119.778 120.200 -0.000 0.000 2.031 178 E HA -0.278 4.072 4.350 0.000 0.000 0.193 178 E C 1.988 178.589 176.600 0.002 0.000 0.994 178 E CA 1.565 57.975 56.400 0.017 0.000 0.800 178 E CB -0.197 29.540 29.700 0.061 0.000 0.752 178 E HN 0.561 nan 8.360 nan 0.000 0.447 179 E N 0.486 120.688 120.200 0.003 0.000 2.085 179 E HA -0.190 4.160 4.350 0.000 0.000 0.194 179 E C 2.053 178.643 176.600 -0.016 0.000 0.994 179 E CA 1.794 58.192 56.400 -0.003 0.000 0.801 179 E CB -0.196 29.503 29.700 -0.002 0.000 0.743 179 E HN 0.372 nan 8.360 nan 0.000 0.453 180 M N -0.450 119.135 119.600 -0.026 0.000 2.279 180 M HA -0.086 4.394 4.480 0.000 0.000 0.264 180 M C 1.529 177.805 176.300 -0.040 0.000 1.062 180 M CA 1.862 57.141 55.300 -0.035 0.000 1.099 180 M CB -0.077 32.495 32.600 -0.047 0.000 1.394 180 M HN 0.225 nan 8.290 nan 0.000 0.426 181 T N -2.947 111.582 114.554 -0.042 0.000 3.129 181 T HA 0.175 4.525 4.350 0.000 0.000 0.267 181 T C 1.222 175.894 174.700 -0.048 0.000 1.018 181 T CA -0.485 61.584 62.100 -0.052 0.000 0.903 181 T CB -0.138 68.691 68.868 -0.066 0.000 1.067 181 T HN 0.448 nan 8.240 nan 0.000 0.549 182 K N 1.256 121.636 120.400 -0.033 0.000 2.209 182 K HA 0.053 4.373 4.320 0.000 0.000 0.204 182 K C 1.727 178.306 176.600 -0.034 0.000 1.048 182 K CA 1.255 57.526 56.287 -0.027 0.000 0.940 182 K CB -0.255 32.237 32.500 -0.012 0.000 0.729 182 K HN 0.215 nan 8.250 nan 0.000 0.451 183 S N 0.631 116.310 115.700 -0.034 0.000 2.575 183 S HA 0.107 4.577 4.470 0.000 0.000 0.215 183 S C 0.009 174.582 174.600 -0.045 0.000 0.966 183 S CA -0.475 57.705 58.200 -0.034 0.000 0.911 183 S CB -0.145 63.040 63.200 -0.024 0.000 0.780 183 S HN 0.308 nan 8.310 nan 0.000 0.514 184 N N 3.345 122.010 118.700 -0.059 0.000 2.482 184 N HA 0.149 4.889 4.740 0.000 0.000 0.260 184 N C -0.029 175.423 175.510 -0.097 0.000 1.236 184 N CA 0.297 53.303 53.050 -0.072 0.000 0.938 184 N CB 0.671 39.109 38.487 -0.081 0.000 1.128 184 N HN 0.296 nan 8.380 nan 0.000 0.448 185 D N -0.778 119.562 120.400 -0.101 0.000 2.783 185 D HA 0.025 4.665 4.640 0.000 0.000 0.306 185 D C 0.390 176.610 176.300 -0.134 0.000 1.633 185 D CA -0.122 53.797 54.000 -0.136 0.000 0.796 185 D CB -0.697 40.036 40.800 -0.111 0.000 1.230 185 D HN 0.130 nan 8.370 nan 0.000 0.441 186 V N 0.602 120.447 119.914 -0.114 0.000 2.358 186 V HA 0.135 4.255 4.120 0.000 0.000 0.246 186 V C 1.370 177.384 176.094 -0.134 0.000 1.047 186 V CA 1.259 63.500 62.300 -0.098 0.000 1.035 186 V CB -0.122 31.660 31.823 -0.068 0.000 0.658 186 V HN 0.502 nan 8.190 nan 0.000 0.452 187 I N -1.513 118.953 120.570 -0.174 0.000 2.787 187 I HA 0.314 4.485 4.170 0.000 0.000 0.294 187 I C -1.050 174.876 176.117 -0.318 0.000 1.365 187 I CA -0.265 60.895 61.300 -0.232 0.000 1.029 187 I CB 2.464 40.391 38.000 -0.122 0.000 1.313 187 I HN -0.038 nan 8.210 nan 0.000 0.431 188 T N 7.489 121.722 114.554 -0.535 0.000 2.749 188 T HA 0.548 4.898 4.350 0.000 0.000 0.287 188 T C -0.207 174.333 174.700 -0.268 0.000 0.970 188 T CA -0.198 61.567 62.100 -0.559 0.000 0.980 188 T CB 0.590 68.734 68.868 -1.207 0.000 0.924 188 T HN 0.258 nan 8.240 nan 0.000 0.456 189 I N 4.063 124.574 120.570 -0.098 0.000 2.321 189 I HA 0.252 4.423 4.170 0.000 0.000 0.291 189 I C 0.158 176.346 176.117 0.119 0.000 0.998 189 I CA -0.840 60.488 61.300 0.048 0.000 1.227 189 I CB 0.823 38.871 38.000 0.079 0.000 1.368 189 I HN 0.455 nan 8.210 nan 0.000 0.466 190 N N 6.355 125.160 118.700 0.174 0.000 2.415 190 N HA 0.079 4.819 4.740 0.000 0.000 0.246 190 N C -0.864 174.779 175.510 0.222 0.000 1.078 190 N CA -0.236 52.922 53.050 0.180 0.000 0.942 190 N CB 0.727 39.294 38.487 0.133 0.000 1.140 190 N HN 0.438 nan 8.380 nan 0.000 0.501 191 Y N 2.331 122.706 120.300 0.125 0.000 2.556 191 Y HA 0.149 4.699 4.550 0.001 0.000 0.352 191 Y C -0.026 176.010 175.900 0.228 0.000 1.006 191 Y CA -0.863 57.333 58.100 0.160 0.000 1.277 191 Y CB 0.281 38.835 38.460 0.157 0.000 1.136 191 Y HN 0.435 nan 8.280 nan 0.000 0.523 192 C N 6.147 125.449 119.300 0.004 0.000 2.281 192 C HA 0.582 5.042 4.460 0.000 0.000 0.336 192 C C -0.256 174.886 174.990 0.253 0.000 1.217 192 C CA -1.060 58.041 59.018 0.138 0.000 1.730 192 C CB -1.250 26.543 27.740 0.088 0.000 2.338 192 C HN 0.548 nan 8.230 nan 0.000 0.521 193 V N 4.293 124.500 119.914 0.488 0.000 2.525 193 V HA 0.458 4.578 4.120 0.000 0.000 0.299 193 V C 0.207 176.708 176.094 0.679 0.000 1.034 193 V CA -0.416 62.194 62.300 0.517 0.000 0.863 193 V CB 1.532 33.606 31.823 0.419 0.000 0.999 193 V HN 0.885 nan 8.190 nan 0.000 0.423 194 N N 2.823 121.905 118.700 0.638 0.000 2.740 194 N HA -0.260 4.481 4.740 0.000 0.000 0.248 194 N C -0.900 174.952 175.510 0.569 0.000 1.062 194 N CA 0.783 54.229 53.050 0.659 0.000 0.704 194 N CB -1.108 37.748 38.487 0.615 0.000 0.968 194 N HN 0.827 nan 8.380 nan 0.000 0.547 195 Y N -0.275 120.300 120.300 0.457 0.000 2.361 195 Y HA 0.651 5.202 4.550 0.001 0.000 0.332 195 Y C 0.674 176.813 175.900 0.399 0.000 1.101 195 Y CA 0.152 58.469 58.100 0.361 0.000 1.137 195 Y CB 1.484 40.137 38.460 0.320 0.000 1.207 195 Y HN 0.178 nan 8.280 nan 0.000 0.463 196 G N 2.451 110.905 108.800 -0.577 0.000 2.753 196 G HA2 0.412 4.372 3.960 0.000 0.000 0.295 196 G HA3 0.412 4.372 3.960 0.000 0.000 0.295 196 G C 0.277 174.810 174.900 -0.612 0.000 1.437 196 G CA -0.286 44.633 45.100 -0.301 0.000 1.094 196 G HN 1.029 nan 8.290 nan 0.000 0.540 197 G N 1.018 109.691 108.800 -0.211 0.000 2.433 197 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 197 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 197 G C 1.662 176.542 174.900 -0.034 0.000 1.186 197 G CA 0.761 45.830 45.100 -0.051 0.000 0.779 197 G HN 0.616 nan 8.290 nan 0.000 0.543 198 R N -0.275 120.231 120.500 0.009 0.000 2.091 198 R HA -0.081 4.259 4.340 0.000 0.000 0.238 198 R C 2.841 179.128 176.300 -0.021 0.000 1.136 198 R CA 1.779 57.890 56.100 0.018 0.000 0.959 198 R CB -0.703 29.619 30.300 0.036 0.000 0.856 198 R HN 0.318 nan 8.270 nan 0.000 0.437 199 T N 1.044 115.563 114.554 -0.059 0.000 2.737 199 T HA -0.177 4.173 4.350 0.000 0.000 0.265 199 T C 1.704 176.350 174.700 -0.091 0.000 1.038 199 T CA 1.788 63.851 62.100 -0.061 0.000 1.144 199 T CB -0.171 68.666 68.868 -0.052 0.000 0.866 199 T HN 0.565 nan 8.240 nan 0.000 0.434 200 E N 0.936 121.035 120.200 -0.168 0.000 2.204 200 E HA -0.068 4.282 4.350 0.000 0.000 0.194 200 E C 2.058 178.599 176.600 -0.099 0.000 0.989 200 E CA 0.943 57.261 56.400 -0.138 0.000 0.824 200 E CB -0.550 29.053 29.700 -0.162 0.000 0.756 200 E HN 0.467 nan 8.360 nan 0.000 0.477 201 I N 1.463 121.987 120.570 -0.076 0.000 2.252 201 I HA -0.206 3.965 4.170 0.000 0.000 0.245 201 I C 2.241 178.320 176.117 -0.064 0.000 1.102 201 I CA 1.520 62.775 61.300 -0.074 0.000 1.385 201 I CB -0.322 37.684 38.000 0.009 0.000 1.064 201 I HN 0.178 nan 8.210 nan 0.000 0.414 202 T N 0.171 114.702 114.554 -0.038 0.000 2.746 202 T HA -0.184 4.167 4.350 0.000 0.000 0.267 202 T C 1.708 176.387 174.700 -0.036 0.000 1.039 202 T CA 1.356 63.439 62.100 -0.029 0.000 1.142 202 T CB -0.273 68.587 68.868 -0.013 0.000 0.866 202 T HN 0.414 nan 8.240 nan 0.000 0.444 203 E N 1.053 121.231 120.200 -0.037 0.000 2.110 203 E HA -0.061 4.289 4.350 0.000 0.000 0.193 203 E C 2.574 179.153 176.600 -0.034 0.000 0.988 203 E CA 0.914 57.297 56.400 -0.027 0.000 0.804 203 E CB -0.220 29.468 29.700 -0.021 0.000 0.745 203 E HN 0.495 nan 8.360 nan 0.000 0.458 204 A N 1.006 123.791 122.820 -0.058 0.000 1.858 204 A HA -0.187 4.133 4.320 0.000 0.000 0.216 204 A C 2.414 179.927 177.584 -0.119 0.000 1.190 204 A CA 1.943 53.940 52.037 -0.067 0.000 0.617 204 A CB -0.966 17.957 19.000 -0.128 0.000 0.827 204 A HN 0.169 nan 8.150 nan 0.000 0.443 205 T N -0.785 113.704 114.554 -0.109 0.000 2.720 205 T HA -0.167 4.183 4.350 0.000 0.000 0.268 205 T C 2.071 176.716 174.700 -0.092 0.000 1.037 205 T CA 1.522 63.559 62.100 -0.105 0.000 1.144 205 T CB -0.254 68.576 68.868 -0.064 0.000 0.864 205 T HN 0.506 nan 8.240 nan 0.000 0.444 206 R N 0.612 121.075 120.500 -0.061 0.000 2.083 206 R HA -0.150 4.190 4.340 0.000 0.000 0.237 206 R C 2.477 178.748 176.300 -0.048 0.000 1.137 206 R CA 1.725 57.799 56.100 -0.042 0.000 0.951 206 R CB -0.168 30.119 30.300 -0.022 0.000 0.851 206 R HN 0.239 nan 8.270 nan 0.000 0.434 207 E N 0.689 120.860 120.200 -0.048 0.000 2.072 207 E HA -0.126 4.225 4.350 0.000 0.000 0.191 207 E C 1.856 178.390 176.600 -0.111 0.000 0.985 207 E CA 1.282 57.667 56.400 -0.025 0.000 0.801 207 E CB -0.217 29.532 29.700 0.082 0.000 0.750 207 E HN 0.396 nan 8.360 nan 0.000 0.452 208 I N 0.407 120.816 120.570 -0.269 0.000 2.208 208 I HA -0.330 3.840 4.170 0.000 0.000 0.245 208 I C 2.333 178.359 176.117 -0.152 0.000 1.097 208 I CA 1.236 62.339 61.300 -0.328 0.000 1.363 208 I CB -0.414 37.365 38.000 -0.369 0.000 1.051 208 I HN 0.181 nan 8.210 nan 0.000 0.413 209 A N 0.732 123.488 122.820 -0.106 0.000 1.908 209 A HA -0.226 4.094 4.320 0.000 0.000 0.218 209 A C 2.390 179.949 177.584 -0.042 0.000 1.181 209 A CA 1.599 53.599 52.037 -0.062 0.000 0.627 209 A CB -0.589 18.383 19.000 -0.046 0.000 0.818 209 A HN 0.334 nan 8.150 nan 0.000 0.445 210 R N -0.359 120.119 120.500 -0.037 0.000 2.081 210 R HA -0.142 4.198 4.340 0.000 0.000 0.235 210 R C 2.123 178.416 176.300 -0.013 0.000 1.131 210 R CA 1.616 57.706 56.100 -0.017 0.000 0.960 210 R CB -0.352 29.945 30.300 -0.005 0.000 0.856 210 R HN 0.701 nan 8.270 nan 0.000 0.436 211 E N 0.162 120.350 120.200 -0.019 0.000 2.077 211 E HA -0.148 4.202 4.350 0.000 0.000 0.193 211 E C 2.070 178.662 176.600 -0.013 0.000 0.989 211 E CA 1.302 57.698 56.400 -0.007 0.000 0.800 211 E CB -0.021 29.677 29.700 -0.002 0.000 0.746 211 E HN 0.098 nan 8.360 nan 0.000 0.452 212 V N 1.508 121.406 119.914 -0.027 0.000 2.343 212 V HA -0.265 3.855 4.120 0.000 0.000 0.247 212 V C 2.345 178.431 176.094 -0.014 0.000 1.051 212 V CA 1.841 64.128 62.300 -0.022 0.000 1.036 212 V CB -0.677 31.128 31.823 -0.030 0.000 0.654 212 V HN 0.316 nan 8.190 nan 0.000 0.451 213 A N -0.188 122.624 122.820 -0.014 0.000 2.019 213 A HA -0.040 4.281 4.320 0.000 0.000 0.219 213 A C 2.328 179.909 177.584 -0.004 0.000 1.164 213 A CA 1.841 53.873 52.037 -0.009 0.000 0.644 213 A CB -0.543 18.452 19.000 -0.008 0.000 0.805 213 A HN 0.571 nan 8.150 nan 0.000 0.449 214 A N -1.979 120.840 122.820 -0.003 0.000 2.067 214 A HA 0.378 4.699 4.320 0.000 0.000 0.217 214 A C 1.929 179.513 177.584 0.001 0.000 1.156 214 A CA 1.456 53.494 52.037 0.001 0.000 0.683 214 A CB -0.706 18.297 19.000 0.005 0.000 0.808 214 A HN 1.859 nan 8.150 nan 0.000 0.455 215 G N -1.132 107.668 108.800 -0.000 0.000 2.144 215 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 215 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 215 G C 0.743 175.645 174.900 0.002 0.000 0.988 215 G CA 0.359 45.459 45.100 0.000 0.000 0.659 215 G HN 0.543 nan 8.290 nan 0.000 0.522 216 R N -1.106 119.397 120.500 0.004 0.000 2.334 216 R HA 0.481 4.821 4.340 0.000 0.000 0.216 216 R C 0.151 176.457 176.300 0.009 0.000 0.905 216 R CA 0.256 56.361 56.100 0.009 0.000 1.064 216 R CB 0.545 30.854 30.300 0.015 0.000 1.046 216 R HN 0.378 nan 8.270 nan 0.000 0.508 217 L N 0.955 122.179 121.223 0.002 0.000 2.516 217 L HA 0.324 4.664 4.340 0.000 0.000 0.267 217 L C -1.450 175.415 176.870 -0.007 0.000 0.957 217 L CA -0.837 54.001 54.840 -0.002 0.000 0.860 217 L CB 1.866 43.917 42.059 -0.013 0.000 1.265 217 L HN -0.138 nan 8.230 nan 0.000 0.403 218 N N 6.083 124.781 118.700 -0.003 0.000 2.420 218 N HA 0.264 5.005 4.740 0.000 0.000 0.262 218 N C -1.925 173.581 175.510 -0.007 0.000 1.144 218 N CA -1.610 51.437 53.050 -0.004 0.000 0.952 218 N CB 1.638 40.125 38.487 0.001 0.000 1.081 218 N HN 0.417 nan 8.380 nan 0.000 0.480 219 P HA -0.144 nan 4.420 nan 0.000 0.217 219 P C 0.556 177.853 177.300 -0.006 0.000 1.151 219 P CA 1.243 64.335 63.100 -0.013 0.000 0.849 219 P CB 0.381 32.075 31.700 -0.011 0.000 0.787 220 E N -1.232 118.967 120.200 -0.001 0.000 2.418 220 E HA -0.106 4.244 4.350 0.000 0.000 0.197 220 E C 1.719 178.323 176.600 0.006 0.000 1.026 220 E CA 0.587 56.989 56.400 0.003 0.000 0.862 220 E CB -0.319 29.383 29.700 0.004 0.000 0.799 220 E HN 0.310 nan 8.360 nan 0.000 0.518 221 R N 0.503 121.006 120.500 0.005 0.000 2.432 221 R HA 0.221 4.561 4.340 0.000 0.000 0.260 221 R C 0.299 176.606 176.300 0.012 0.000 0.935 221 R CA -0.129 55.977 56.100 0.010 0.000 1.080 221 R CB 0.186 30.491 30.300 0.010 0.000 1.155 221 R HN -0.002 nan 8.270 nan 0.000 0.531 222 I N 1.105 121.678 120.570 0.005 0.000 2.598 222 I HA -0.037 4.133 4.170 0.000 0.000 0.284 222 I C 0.637 176.768 176.117 0.024 0.000 1.140 222 I CA 0.740 62.042 61.300 0.003 0.000 1.420 222 I CB 1.279 39.270 38.000 -0.015 0.000 1.387 222 I HN 0.028 nan 8.210 nan 0.000 0.553 223 T N 3.544 118.122 114.554 0.038 0.000 2.858 223 T HA 0.249 4.600 4.350 0.000 0.000 0.285 223 T C 0.953 175.715 174.700 0.104 0.000 1.052 223 T CA -0.520 61.619 62.100 0.065 0.000 1.009 223 T CB 1.376 70.280 68.868 0.060 0.000 1.241 223 T HN 0.675 nan 8.240 nan 0.000 0.542 224 E N 0.372 120.668 120.200 0.161 0.000 2.110 224 E HA -0.091 4.260 4.350 0.000 0.000 0.193 224 E C 2.128 178.882 176.600 0.257 0.000 0.988 224 E CA 1.370 57.956 56.400 0.310 0.000 0.804 224 E CB -0.043 29.855 29.700 0.330 0.000 0.745 224 E HN 0.477 nan 8.360 nan 0.000 0.458 225 S N 0.442 116.236 115.700 0.156 0.000 2.399 225 S HA -0.121 4.350 4.470 0.000 0.000 0.231 225 S C 2.080 176.716 174.600 0.061 0.000 1.022 225 S CA 1.350 59.612 58.200 0.103 0.000 0.983 225 S CB -0.274 62.968 63.200 0.070 0.000 0.803 225 S HN 0.303 nan 8.310 nan 0.000 0.480 226 T N 3.093 117.684 114.554 0.062 0.000 2.708 226 T HA -0.023 4.327 4.350 0.000 0.000 0.266 226 T C 1.748 176.487 174.700 0.066 0.000 1.037 226 T CA 0.998 63.147 62.100 0.082 0.000 1.146 226 T CB -0.324 68.564 68.868 0.034 0.000 0.865 226 T HN 0.244 nan 8.240 nan 0.000 0.435 227 I N 2.097 122.620 120.570 -0.079 0.000 2.127 227 I HA -0.144 4.026 4.170 0.000 0.000 0.241 227 I C 3.004 178.879 176.117 -0.404 0.000 1.075 227 I CA 1.331 62.448 61.300 -0.304 0.000 1.334 227 I CB -1.815 35.824 38.000 -0.601 0.000 1.040 227 I HN 0.204 nan 8.210 nan 0.000 0.405 228 A N 0.783 123.381 122.820 -0.370 0.000 1.908 228 A HA -0.212 4.108 4.320 0.000 0.000 0.218 228 A C 2.454 179.932 177.584 -0.178 0.000 1.181 228 A CA 1.486 53.336 52.037 -0.311 0.000 0.627 228 A CB -0.653 18.348 19.000 0.002 0.000 0.818 228 A HN 0.358 nan 8.150 nan 0.000 0.445 229 R N -1.683 118.760 120.500 -0.095 0.000 2.237 229 R HA -0.074 4.266 4.340 0.000 0.000 0.219 229 R C 0.823 176.966 176.300 -0.263 0.000 1.080 229 R CA 1.249 57.263 56.100 -0.143 0.000 0.995 229 R CB -0.208 30.014 30.300 -0.130 0.000 0.875 229 R HN 0.723 nan 8.270 nan 0.000 0.462 230 H N -0.853 118.125 119.070 -0.154 0.000 2.594 230 H HA 0.207 4.764 4.556 0.001 0.000 0.279 230 H C 0.145 175.377 175.328 -0.161 0.000 1.042 230 H CA -0.251 55.715 56.048 -0.136 0.000 1.177 230 H CB 0.303 29.990 29.762 -0.125 0.000 1.524 230 H HN -0.058 nan 8.280 nan 0.000 0.537 231 L N 0.339 121.486 121.223 -0.127 0.000 2.475 231 L HA 0.011 4.351 4.340 0.000 0.000 0.250 231 L C 1.705 178.518 176.870 -0.096 0.000 1.224 231 L CA 0.161 54.916 54.840 -0.141 0.000 0.821 231 L CB 0.670 42.611 42.059 -0.197 0.000 1.141 231 L HN 0.239 nan 8.230 nan 0.000 0.494 232 Q N 0.094 119.847 119.800 -0.078 0.000 2.020 232 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 232 Q C 0.007 175.953 176.000 -0.089 0.000 0.982 232 Q CA 1.391 57.140 55.803 -0.089 0.000 0.838 232 Q CB 0.181 28.856 28.738 -0.104 0.000 0.899 232 Q HN 0.306 nan 8.270 nan 0.000 0.423 233 R N 0.086 120.541 120.500 -0.074 0.000 2.402 233 R HA 0.208 4.548 4.340 0.000 0.000 0.290 233 R C -2.297 173.961 176.300 -0.070 0.000 1.321 233 R CA -1.672 54.394 56.100 -0.057 0.000 1.283 233 R CB 0.914 31.195 30.300 -0.032 0.000 1.111 233 R HN 0.099 nan 8.270 nan 0.000 0.578 234 P HA -0.147 nan 4.420 nan 0.000 0.223 234 P C 0.681 177.926 177.300 -0.093 0.000 1.144 234 P CA 1.081 64.124 63.100 -0.095 0.000 0.783 234 P CB 0.289 31.927 31.700 -0.104 0.000 0.771 235 D N -0.848 119.509 120.400 -0.073 0.000 2.363 235 D HA -0.072 4.568 4.640 0.000 0.000 0.220 235 D C 0.632 176.757 176.300 -0.290 0.000 0.994 235 D CA 0.083 54.034 54.000 -0.082 0.000 0.890 235 D CB -0.912 39.917 40.800 0.048 0.000 0.906 235 D HN 0.187 nan 8.370 nan 0.000 0.530 236 I N 2.963 123.331 120.570 -0.337 0.000 2.581 236 I HA 0.080 4.250 4.170 0.000 0.000 0.285 236 I C -1.690 174.108 176.117 -0.532 0.000 1.129 236 I CA -1.432 59.488 61.300 -0.633 0.000 1.397 236 I CB 0.371 38.177 38.000 -0.323 0.000 1.399 236 I HN -0.094 nan 8.210 nan 0.000 0.537 237 P HA 0.150 nan 4.420 nan 0.000 0.276 237 P C -0.808 176.429 177.300 -0.105 0.000 1.261 237 P CA -0.548 62.308 63.100 -0.407 0.000 0.800 237 P CB 0.578 31.960 31.700 -0.530 0.000 1.066 238 D N -0.483 119.897 120.400 -0.033 0.000 2.478 238 D HA 0.028 4.668 4.640 0.000 0.000 0.234 238 D C 0.026 176.342 176.300 0.026 0.000 1.154 238 D CA 0.259 54.271 54.000 0.021 0.000 0.874 238 D CB 0.185 41.000 40.800 0.025 0.000 1.198 238 D HN -0.019 nan 8.370 nan 0.000 0.455 239 V N 3.114 122.946 119.914 -0.136 0.000 2.508 239 V HA -0.000 4.120 4.120 0.000 0.000 0.281 239 V C 1.180 177.188 176.094 -0.142 0.000 1.041 239 V CA 0.042 62.107 62.300 -0.392 0.000 1.016 239 V CB 1.262 32.825 31.823 -0.433 0.000 0.984 239 V HN 0.461 nan 8.190 nan 0.000 0.478 240 D N 2.946 123.277 120.400 -0.116 0.000 2.259 240 D HA 0.092 4.733 4.640 0.000 0.000 0.216 240 D C 0.252 176.523 176.300 -0.048 0.000 0.961 240 D CA 0.710 54.713 54.000 0.005 0.000 0.878 240 D CB 0.591 41.380 40.800 -0.018 0.000 1.009 240 D HN 0.319 nan 8.370 nan 0.000 0.490 241 L N 0.532 121.627 121.223 -0.214 0.000 2.349 241 L HA 0.396 4.737 4.340 0.000 0.000 0.278 241 L C -1.571 175.221 176.870 -0.129 0.000 0.996 241 L CA -0.794 53.942 54.840 -0.174 0.000 0.825 241 L CB 1.642 43.520 42.059 -0.303 0.000 1.243 241 L HN -0.221 nan 8.230 nan 0.000 0.412 242 F N 5.994 125.772 119.950 -0.286 0.000 2.388 242 F HA 0.614 5.142 4.527 0.001 0.000 0.358 242 F C -1.109 174.615 175.800 -0.126 0.000 1.122 242 F CA -0.585 57.266 58.000 -0.249 0.000 1.056 242 F CB 0.847 39.549 39.000 -0.497 0.000 1.155 242 F HN 0.335 nan 8.300 nan 0.000 0.461 243 L N 6.565 127.738 121.223 -0.084 0.000 2.325 243 L HA 0.633 4.974 4.340 0.000 0.000 0.278 243 L C -0.568 176.341 176.870 0.066 0.000 1.023 243 L CA -0.990 53.868 54.840 0.031 0.000 0.811 243 L CB 2.144 44.215 42.059 0.020 0.000 1.249 243 L HN 0.612 nan 8.230 nan 0.000 0.431 244 R N 0.853 121.498 120.500 0.242 0.000 2.604 244 R HA 0.503 4.843 4.340 0.000 0.000 0.281 244 R C -0.640 175.808 176.300 0.246 0.000 1.020 244 R CA -0.400 55.868 56.100 0.279 0.000 0.899 244 R CB 2.134 32.778 30.300 0.574 0.000 1.205 244 R HN 0.789 nan 8.270 nan 0.000 0.450 245 T N 0.150 114.772 114.554 0.114 0.000 2.849 245 T HA 0.285 4.636 4.350 0.000 0.000 0.276 245 T C 0.584 175.368 174.700 0.139 0.000 0.971 245 T CA 0.215 62.391 62.100 0.128 0.000 0.949 245 T CB 1.315 70.235 68.868 0.088 0.000 1.093 245 T HN 1.259 nan 8.240 nan 0.000 0.545 246 S N -1.530 114.259 115.700 0.148 0.000 3.228 246 S HA -0.134 4.336 4.470 0.000 0.000 0.282 246 S C 1.702 176.355 174.600 0.089 0.000 1.286 246 S CA 1.322 59.590 58.200 0.115 0.000 1.066 246 S CB -2.398 60.852 63.200 0.085 0.000 1.277 246 S HN 2.905 nan 8.310 nan 0.000 0.661 247 G N -0.037 108.831 108.800 0.113 0.000 2.189 247 G HA2 -0.297 3.664 3.960 0.000 0.000 0.267 247 G HA3 -0.297 3.664 3.960 0.000 0.000 0.267 247 G C -0.275 174.618 174.900 -0.012 0.000 0.975 247 G CA 0.555 45.701 45.100 0.076 0.000 0.644 247 G HN 0.894 nan 8.290 nan 0.000 0.537 248 E N 0.904 121.090 120.200 -0.023 0.000 2.257 248 E HA 0.197 4.547 4.350 0.000 0.000 0.278 248 E C 0.609 176.990 176.600 -0.365 0.000 1.049 248 E CA 0.075 56.399 56.400 -0.126 0.000 0.876 248 E CB 0.475 30.141 29.700 -0.057 0.000 1.035 248 E HN 0.594 nan 8.360 nan 0.000 0.419 249 Q N 3.830 123.255 119.800 -0.625 0.000 3.091 249 Q HA 0.256 4.596 4.340 0.000 0.000 0.301 249 Q C -0.198 175.302 176.000 -0.832 0.000 1.337 249 Q CA 0.035 54.975 55.803 -1.438 0.000 1.083 249 Q CB 0.479 28.553 28.738 -1.105 0.000 1.477 249 Q HN 0.099 nan 8.270 nan 0.000 0.537 250 R N -0.233 119.993 120.500 -0.457 0.000 2.725 250 R HA 0.205 4.545 4.340 0.000 0.000 0.277 250 R C 0.693 177.053 176.300 0.100 0.000 0.987 250 R CA -0.231 55.781 56.100 -0.148 0.000 0.901 250 R CB 1.489 31.748 30.300 -0.069 0.000 1.207 250 R HN 0.350 nan 8.270 nan 0.000 0.463 251 S N -0.055 115.657 115.700 0.021 0.000 2.470 251 S HA -0.048 4.422 4.470 0.000 0.000 0.225 251 S C 0.453 175.294 174.600 0.403 0.000 1.006 251 S CA 0.308 58.583 58.200 0.124 0.000 0.934 251 S CB 0.060 63.154 63.200 -0.177 0.000 0.778 251 S HN 0.599 nan 8.310 nan 0.000 0.517 252 S N 2.181 118.028 115.700 0.245 0.000 3.559 252 S HA -0.210 4.260 4.470 0.000 0.000 0.369 252 S C 0.451 175.288 174.600 0.395 0.000 0.987 252 S CA 0.793 59.156 58.200 0.271 0.000 1.187 252 S CB -2.376 60.978 63.200 0.257 0.000 0.914 252 S HN 0.913 nan 8.310 nan 0.000 0.480 253 N N -1.303 117.582 118.700 0.309 0.000 2.782 253 N HA -0.211 4.529 4.740 0.000 0.000 0.251 253 N C -0.579 175.189 175.510 0.431 0.000 1.101 253 N CA 1.231 54.464 53.050 0.303 0.000 0.764 253 N CB -1.455 37.186 38.487 0.256 0.000 1.122 253 N HN 0.598 nan 8.380 nan 0.000 0.561 254 F N 1.625 121.734 119.950 0.265 0.000 2.404 254 F HA 0.457 4.984 4.527 0.000 0.000 0.345 254 F C 0.960 176.880 175.800 0.199 0.000 1.110 254 F CA -0.611 57.415 58.000 0.043 0.000 1.130 254 F CB 0.408 39.313 39.000 -0.158 0.000 1.129 254 F HN 0.139 nan 8.300 nan 0.000 0.500 255 M N 6.704 126.057 119.600 -0.411 0.000 2.206 255 M HA -0.280 4.200 4.480 0.000 0.000 0.197 255 M C 0.739 177.054 176.300 0.024 0.000 0.375 255 M CA 0.321 55.421 55.300 -0.333 0.000 0.410 255 M CB -1.948 30.215 32.600 -0.730 0.000 1.204 255 M HN 0.787 nan 8.290 nan 0.000 0.932 256 L N 0.566 121.888 121.223 0.165 0.000 1.989 256 L HA -0.123 4.217 4.340 0.000 0.000 0.211 256 L C 1.989 178.952 176.870 0.156 0.000 1.071 256 L CA 2.562 57.495 54.840 0.154 0.000 0.749 256 L CB -0.622 41.536 42.059 0.166 0.000 0.890 256 L HN 0.753 nan 8.230 nan 0.000 0.431 257 W N 0.234 121.544 121.300 0.016 0.000 2.355 257 W HA -0.265 4.395 4.660 -0.000 0.000 0.309 257 W C 2.182 178.697 176.519 -0.005 0.000 1.206 257 W CA 1.881 59.230 57.345 0.007 0.000 1.284 257 W CB -0.174 29.292 29.460 0.009 0.000 1.145 257 W HN 0.337 nan 8.180 nan 0.000 0.502 258 Q N 0.201 120.131 119.800 0.216 0.000 2.297 258 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 258 Q C 1.975 177.962 176.000 -0.022 0.000 0.962 258 Q CA 1.700 57.562 55.803 0.099 0.000 0.879 258 Q CB -0.614 28.154 28.738 0.051 0.000 0.947 258 Q HN 0.213 nan 8.270 nan 0.000 0.462 259 A N -0.122 122.673 122.820 -0.041 0.000 2.379 259 A HA 0.501 4.822 4.320 0.000 0.000 0.236 259 A C 1.830 179.349 177.584 -0.109 0.000 1.272 259 A CA 0.503 52.494 52.037 -0.077 0.000 0.886 259 A CB -0.311 18.675 19.000 -0.024 0.000 0.962 259 A HN 0.276 nan 8.150 nan 0.000 0.504 260 A N -0.695 122.051 122.820 -0.122 0.000 1.917 260 A HA -0.161 4.159 4.320 0.000 0.000 0.219 260 A C 1.495 178.884 177.584 -0.326 0.000 1.182 260 A CA 1.645 53.552 52.037 -0.217 0.000 0.633 260 A CB -0.561 18.280 19.000 -0.265 0.000 0.819 260 A HN 0.589 nan 8.150 nan 0.000 0.448 261 Y N -0.865 119.408 120.300 -0.045 0.000 2.636 261 Y HA 0.544 5.094 4.550 0.001 0.000 0.260 261 Y C 1.187 177.052 175.900 -0.059 0.000 1.177 261 Y CA -0.479 57.611 58.100 -0.016 0.000 1.209 261 Y CB -0.167 38.385 38.460 0.153 0.000 1.166 261 Y HN 0.353 nan 8.280 nan 0.000 0.531 262 A N 0.458 123.241 122.820 -0.062 0.000 2.483 262 A HA 0.165 4.486 4.320 0.000 0.000 0.238 262 A C 0.291 177.728 177.584 -0.246 0.000 1.070 262 A CA -0.339 51.600 52.037 -0.164 0.000 0.770 262 A CB 0.228 19.039 19.000 -0.317 0.000 1.008 262 A HN 0.183 nan 8.150 nan 0.000 0.497 263 E N 0.827 120.963 120.200 -0.107 0.000 2.289 263 E HA 0.229 4.579 4.350 0.000 0.000 0.278 263 E C -1.348 175.132 176.600 -0.199 0.000 1.032 263 E CA 0.370 56.733 56.400 -0.062 0.000 0.854 263 E CB 0.633 30.417 29.700 0.140 0.000 1.046 263 E HN 0.504 nan 8.360 nan 0.000 0.409 264 Y N 1.901 122.153 120.300 -0.081 0.000 2.320 264 Y HA 0.361 4.911 4.550 0.001 0.000 0.334 264 Y C 0.446 176.161 175.900 -0.310 0.000 1.055 264 Y CA -0.343 57.591 58.100 -0.277 0.000 1.143 264 Y CB 0.948 39.129 38.460 -0.465 0.000 1.193 264 Y HN 0.301 nan 8.280 nan 0.000 0.477 265 I N 4.690 125.150 120.570 -0.184 0.000 2.447 265 I HA 0.285 4.455 4.170 0.000 0.000 0.287 265 I C -1.369 174.637 176.117 -0.185 0.000 1.023 265 I CA -0.642 60.591 61.300 -0.113 0.000 1.083 265 I CB 1.134 39.167 38.000 0.055 0.000 1.245 265 I HN 0.363 nan 8.210 nan 0.000 0.434 266 F N 4.776 124.851 119.950 0.209 0.000 2.361 266 F HA 0.457 4.984 4.527 0.001 0.000 0.364 266 F C 0.293 176.186 175.800 0.155 0.000 1.117 266 F CA -0.587 57.521 58.000 0.180 0.000 1.071 266 F CB 1.190 40.270 39.000 0.133 0.000 1.188 266 F HN 0.351 nan 8.300 nan 0.000 0.464 267 Q N 2.203 122.202 119.800 0.332 0.000 2.245 267 Q HA 0.227 4.567 4.340 0.000 0.000 0.256 267 Q C 0.038 176.180 176.000 0.237 0.000 0.942 267 Q CA -0.726 55.239 55.803 0.269 0.000 0.896 267 Q CB 1.917 30.843 28.738 0.313 0.000 1.272 267 Q HN 0.493 nan 8.270 nan 0.000 0.442 268 D N 1.156 121.671 120.400 0.192 0.000 2.183 268 D HA -0.067 4.573 4.640 0.000 0.000 0.203 268 D C -0.143 176.254 176.300 0.162 0.000 0.969 268 D CA 0.978 55.069 54.000 0.152 0.000 0.842 268 D CB 0.274 41.144 40.800 0.117 0.000 0.957 268 D HN 0.267 nan 8.370 nan 0.000 0.484 269 K N 0.850 121.370 120.400 0.200 0.000 2.484 269 K HA 0.047 4.367 4.320 0.000 0.000 0.280 269 K C 0.159 176.899 176.600 0.232 0.000 1.013 269 K CA -0.071 56.347 56.287 0.219 0.000 1.029 269 K CB 0.470 33.138 32.500 0.280 0.000 0.902 269 K HN 0.037 nan 8.250 nan 0.000 0.481 270 L N 3.945 125.297 121.223 0.215 0.000 2.439 270 L HA -0.038 4.303 4.340 0.000 0.000 0.269 270 L C 1.778 178.780 176.870 0.220 0.000 1.179 270 L CA -0.192 54.783 54.840 0.225 0.000 0.828 270 L CB 0.403 42.628 42.059 0.276 0.000 1.106 270 L HN 0.845 nan 8.230 nan 0.000 0.467 271 W N 3.828 125.121 121.300 -0.011 0.000 2.338 271 W HA -0.118 4.543 4.660 0.001 0.000 0.304 271 W C -0.869 175.604 176.519 -0.078 0.000 1.212 271 W CA 1.358 58.665 57.345 -0.063 0.000 1.264 271 W CB -0.843 28.551 29.460 -0.110 0.000 1.142 271 W HN 0.488 nan 8.180 nan 0.000 0.512 272 P HA -0.111 nan 4.420 nan 0.000 0.222 272 P C 0.725 177.745 177.300 -0.467 0.000 1.147 272 P CA 1.729 64.433 63.100 -0.659 0.000 0.790 272 P CB -0.279 30.546 31.700 -1.458 0.000 0.780 273 D N -2.876 117.416 120.400 -0.181 0.000 2.340 273 D HA -0.012 4.628 4.640 0.000 0.000 0.220 273 D C 0.341 176.610 176.300 -0.052 0.000 1.039 273 D CA 0.157 54.153 54.000 -0.006 0.000 0.866 273 D CB -0.255 40.639 40.800 0.158 0.000 0.913 273 D HN 0.204 nan 8.370 nan 0.000 0.523 274 Y N 2.076 122.188 120.300 -0.313 0.000 2.301 274 Y HA 0.243 4.793 4.550 0.001 0.000 0.328 274 Y C 0.240 175.901 175.900 -0.397 0.000 1.242 274 Y CA -0.272 57.617 58.100 -0.352 0.000 1.323 274 Y CB 0.673 38.820 38.460 -0.522 0.000 1.266 274 Y HN -0.081 nan 8.280 nan 0.000 0.527 275 D N 0.999 121.019 120.400 -0.633 0.000 2.664 275 D HA 0.229 4.869 4.640 0.000 0.000 0.292 275 D C 0.181 176.038 176.300 -0.738 0.000 1.214 275 D CA -0.887 52.782 54.000 -0.551 0.000 0.932 275 D CB 0.631 41.133 40.800 -0.498 0.000 1.420 275 D HN 0.461 nan 8.370 nan 0.000 0.471 276 R N 0.051 120.120 120.500 -0.718 0.000 2.152 276 R HA -0.021 4.319 4.340 0.000 0.000 0.232 276 R C 1.355 176.845 176.300 -1.349 0.000 1.117 276 R CA 0.797 56.370 56.100 -0.878 0.000 0.981 276 R CB -0.353 29.466 30.300 -0.802 0.000 0.870 276 R HN 0.315 nan 8.270 nan 0.000 0.451 277 R N 0.821 120.629 120.500 -1.154 0.000 2.152 277 R HA -0.070 4.270 4.340 0.000 0.000 0.232 277 R C 1.346 177.398 176.300 -0.414 0.000 1.117 277 R CA 1.563 57.230 56.100 -0.721 0.000 0.981 277 R CB -0.145 29.900 30.300 -0.425 0.000 0.870 277 R HN 0.393 nan 8.270 nan 0.000 0.451 278 D N 0.711 120.762 120.400 -0.583 0.000 2.162 278 D HA -0.118 4.522 4.640 0.000 0.000 0.203 278 D C 1.877 178.030 176.300 -0.245 0.000 0.967 278 D CA 0.669 54.365 54.000 -0.507 0.000 0.840 278 D CB -0.128 40.014 40.800 -1.096 0.000 0.972 278 D HN 0.076 nan 8.370 nan 0.000 0.482 279 L N 0.523 121.587 121.223 -0.265 0.000 2.017 279 L HA -0.129 4.211 4.340 0.000 0.000 0.208 279 L C 1.961 178.932 176.870 0.167 0.000 1.073 279 L CA 1.526 56.408 54.840 0.070 0.000 0.745 279 L CB -0.720 41.378 42.059 0.066 0.000 0.894 279 L HN 0.025 nan 8.230 nan 0.000 0.432 280 W N 0.014 121.316 121.300 0.004 0.000 2.363 280 W HA -0.065 4.595 4.660 0.000 0.000 0.296 280 W C 2.688 179.224 176.519 0.028 0.000 1.212 280 W CA 1.318 58.671 57.345 0.015 0.000 1.260 280 W CB -1.603 27.852 29.460 -0.007 0.000 1.131 280 W HN 0.384 nan 8.180 nan 0.000 0.530 281 A N 0.563 123.519 122.820 0.225 0.000 1.902 281 A HA 0.001 4.321 4.320 0.000 0.000 0.217 281 A C 2.273 179.949 177.584 0.154 0.000 1.181 281 A CA 2.708 54.838 52.037 0.155 0.000 0.623 281 A CB -1.119 17.935 19.000 0.090 0.000 0.818 281 A HN 0.123 nan 8.150 nan 0.000 0.443 282 A N -0.964 121.954 122.820 0.163 0.000 1.908 282 A HA -0.192 4.128 4.320 0.000 0.000 0.218 282 A C 2.297 179.991 177.584 0.183 0.000 1.181 282 A CA 1.753 53.893 52.037 0.172 0.000 0.627 282 A CB -1.272 17.840 19.000 0.188 0.000 0.818 282 A HN 0.603 nan 8.150 nan 0.000 0.445 283 C N -0.712 118.701 119.300 0.189 0.000 2.440 283 C HA -0.064 4.396 4.460 0.000 0.000 0.278 283 C C 2.622 177.740 174.990 0.214 0.000 1.295 283 C CA 1.025 60.154 59.018 0.187 0.000 1.738 283 C CB -1.250 26.591 27.740 0.168 0.000 1.987 283 C HN 0.666 nan 8.230 nan 0.000 0.492 284 E N 0.600 120.905 120.200 0.176 0.000 2.077 284 E HA -0.266 4.085 4.350 0.000 0.000 0.193 284 E C 2.095 178.776 176.600 0.136 0.000 0.989 284 E CA 1.294 57.779 56.400 0.140 0.000 0.800 284 E CB -0.267 29.502 29.700 0.115 0.000 0.746 284 E HN 0.702 nan 8.360 nan 0.000 0.452 285 E N 0.309 120.595 120.200 0.143 0.000 2.051 285 E HA -0.250 4.101 4.350 0.000 0.000 0.192 285 E C 2.000 178.679 176.600 0.132 0.000 0.991 285 E CA 1.105 57.578 56.400 0.122 0.000 0.799 285 E CB -0.218 29.555 29.700 0.123 0.000 0.748 285 E HN 0.316 nan 8.360 nan 0.000 0.449 286 Y N 0.620 120.951 120.300 0.052 0.000 2.165 286 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 286 Y C 2.041 177.964 175.900 0.038 0.000 1.155 286 Y CA 1.938 60.062 58.100 0.040 0.000 1.164 286 Y CB -0.513 37.974 38.460 0.045 0.000 0.978 286 Y HN 0.137 nan 8.280 nan 0.000 0.513 287 A N -0.362 122.550 122.820 0.154 0.000 2.070 287 A HA -0.169 4.151 4.320 0.000 0.000 0.220 287 A C 2.341 179.905 177.584 -0.033 0.000 1.159 287 A CA 1.794 53.865 52.037 0.056 0.000 0.656 287 A CB -1.189 17.894 19.000 0.137 0.000 0.800 287 A HN 0.629 nan 8.150 nan 0.000 0.453 288 S N -0.653 115.035 115.700 -0.020 0.000 2.489 288 S HA 0.081 4.552 4.470 0.000 0.000 0.228 288 S C 1.009 175.569 174.600 -0.067 0.000 0.995 288 S CA -0.234 57.950 58.200 -0.025 0.000 0.934 288 S CB -0.111 63.092 63.200 0.005 0.000 0.771 288 S HN 0.565 nan 8.310 nan 0.000 0.522 289 R N 0.876 121.296 120.500 -0.133 0.000 2.528 289 R HA 0.483 4.823 4.340 0.000 0.000 0.271 289 R C -0.706 175.485 176.300 -0.180 0.000 1.056 289 R CA -0.136 55.874 56.100 -0.151 0.000 1.117 289 R CB 0.656 30.846 30.300 -0.184 0.000 1.085 289 R HN 0.075 nan 8.270 nan 0.000 0.530 290 T N 2.774 117.246 114.554 -0.137 0.000 2.772 290 T HA 0.316 4.666 4.350 0.000 0.000 0.288 290 T C -0.163 174.443 174.700 -0.156 0.000 0.994 290 T CA -0.636 61.391 62.100 -0.122 0.000 0.951 290 T CB 0.741 69.565 68.868 -0.074 0.000 0.933 290 T HN 0.303 nan 8.240 nan 0.000 0.447 291 R N 2.122 122.512 120.500 -0.184 0.000 2.428 291 R HA 0.535 4.875 4.340 0.000 0.000 0.294 291 R C 0.989 177.126 176.300 -0.273 0.000 1.000 291 R CA -0.717 55.187 56.100 -0.327 0.000 0.960 291 R CB 1.601 31.655 30.300 -0.410 0.000 1.076 291 R HN 0.552 nan 8.270 nan 0.000 0.475 292 R N 1.177 121.442 120.500 -0.392 0.000 2.350 292 R HA 0.160 4.500 4.340 0.000 0.000 0.199 292 R C -0.304 175.960 176.300 -0.061 0.000 0.876 292 R CA -0.029 55.983 56.100 -0.146 0.000 1.062 292 R CB 0.380 30.624 30.300 -0.093 0.000 1.263 292 R HN 0.546 nan 8.270 nan 0.000 0.641 293 F N 0.772 120.629 119.950 -0.155 0.000 3.067 293 F HA -0.269 4.258 4.527 0.000 0.000 0.279 293 F C 1.152 176.754 175.800 -0.329 0.000 0.945 293 F CA 1.025 58.745 58.000 -0.467 0.000 0.948 293 F CB -1.904 36.833 39.000 -0.437 0.000 0.898 293 F HN 0.485 nan 8.300 nan 0.000 0.746 294 G N -1.577 107.210 108.800 -0.021 0.000 2.308 294 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 294 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 294 G C 0.512 175.424 174.900 0.021 0.000 1.032 294 G CA 0.256 45.374 45.100 0.029 0.000 0.623 294 G HN 1.304 nan 8.290 nan 0.000 0.506 295 S N 0.698 116.408 115.700 0.016 0.000 2.634 295 S HA 0.831 5.302 4.470 0.000 0.000 0.261 295 S C 0.601 175.206 174.600 0.008 0.000 1.271 295 S CA 0.621 58.829 58.200 0.014 0.000 0.985 295 S CB 1.815 65.026 63.200 0.019 0.000 0.968 295 S HN 1.939 nan 8.310 nan 0.000 0.568 296 A N 0.000 122.823 122.820 0.006 0.000 2.254 296 A HA 0.000 4.320 4.320 0.000 0.000 0.244 296 A CA 0.000 52.038 52.037 0.002 0.000 0.836 296 A CB 0.000 19.002 19.000 0.002 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486