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 1w59_1_A DATA FIRST_RESID 3 DATA SEQUENCE FLKNVLEEGS KLEEFXXLEL SPEDKELLEY LQQTKAKITV VGCGGAGNNT DATA SEQUENCE ITRLKMEGIE GAKTVAINTD AQQLIRTKAD KKILIGKKLT RGLGAGGNPK DATA SEQUENCE IGEEAAKESA EEIKAAIQDS DMVFITCGLG GGTGTGSAPV VAEISKKIGA DATA SEQUENCE LTVAVVTLPF VMEGKVRMKN AMEGLERLKQ HTDTLVVIPN EKLFEIVPNM DATA SEQUENCE PLKLAFKVAD EVLINAVKGL VELITKDGLI NVDFADVKAV MNNGGLAMIG DATA SEQUENCE IGESDSEKRA KEAVSMALNS PLLDVDIDGA TGALIHVMGP EDLTLEEARE DATA SEQUENCE VVATVSSRLD PNATIIWGAT IDENLENTVR VLLVITGVQS RIEFTDTGLK DATA SEQUENCE RK 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 0.000 0.000 0.967 3 F CA 0.000 58.000 58.000 0.001 0.000 1.383 3 F CB 0.000 39.000 39.000 0.000 0.000 1.145 4 L N 2.066 123.400 121.223 0.185 0.000 2.079 4 L HA -0.250 4.091 4.340 0.002 0.000 0.210 4 L C 2.261 179.172 176.870 0.068 0.000 1.081 4 L CA 2.030 56.926 54.840 0.093 0.000 0.752 4 L CB -0.569 41.523 42.059 0.056 0.000 0.896 4 L HN 0.580 nan 8.230 nan 0.000 0.433 5 K N 0.067 120.497 120.400 0.051 0.000 2.147 5 K HA -0.157 4.164 4.320 0.002 0.000 0.205 5 K C 1.515 178.142 176.600 0.045 0.000 1.049 5 K CA 1.818 58.115 56.287 0.018 0.000 0.936 5 K CB -0.535 31.941 32.500 -0.040 0.000 0.722 5 K HN 0.351 nan 8.250 nan 0.000 0.446 6 N N 0.618 119.377 118.700 0.099 0.000 2.270 6 N HA -0.081 4.660 4.740 0.002 0.000 0.181 6 N C 1.479 177.026 175.510 0.063 0.000 1.016 6 N CA 0.795 53.900 53.050 0.093 0.000 0.870 6 N CB -0.048 38.525 38.487 0.144 0.000 0.979 6 N HN -0.065 nan 8.380 nan 0.000 0.431 7 V N 2.240 122.194 119.914 0.065 0.000 2.223 7 V HA -0.346 3.775 4.120 0.002 0.000 0.253 7 V C 2.282 178.394 176.094 0.030 0.000 1.061 7 V CA 1.802 64.128 62.300 0.044 0.000 1.035 7 V CB -0.791 31.057 31.823 0.042 0.000 0.653 7 V HN 0.360 nan 8.190 nan 0.000 0.454 8 L N -0.400 120.838 121.223 0.024 0.000 2.051 8 L HA -0.273 4.068 4.340 0.002 0.000 0.214 8 L C 2.661 179.539 176.870 0.014 0.000 1.076 8 L CA 2.407 57.256 54.840 0.016 0.000 0.758 8 L CB -0.643 41.423 42.059 0.011 0.000 0.890 8 L HN 0.567 nan 8.230 nan 0.000 0.433 9 E N 0.271 120.480 120.200 0.016 0.000 2.158 9 E HA -0.251 4.100 4.350 0.002 0.000 0.191 9 E C 1.976 178.582 176.600 0.010 0.000 0.982 9 E CA 0.976 57.383 56.400 0.010 0.000 0.823 9 E CB 0.136 29.843 29.700 0.011 0.000 0.766 9 E HN 0.499 nan 8.360 nan 0.000 0.468 10 E N -0.629 119.583 120.200 0.019 0.000 2.371 10 E HA -0.029 4.322 4.350 0.002 0.000 0.194 10 E C 1.776 178.389 176.600 0.020 0.000 1.012 10 E CA 0.616 57.028 56.400 0.019 0.000 0.860 10 E CB -0.019 29.696 29.700 0.026 0.000 0.811 10 E HN 0.350 nan 8.360 nan 0.000 0.502 11 G N 0.515 109.327 108.800 0.019 0.000 2.448 11 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 11 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 11 G C 1.665 176.576 174.900 0.019 0.000 1.135 11 G CA 0.892 46.004 45.100 0.019 0.000 0.784 11 G HN 0.390 nan 8.290 nan 0.000 0.543 12 S N 0.404 116.112 115.700 0.012 0.000 2.414 12 S HA -0.010 4.461 4.470 0.002 0.000 0.227 12 S C 2.053 176.658 174.600 0.009 0.000 1.022 12 S CA 1.383 59.588 58.200 0.009 0.000 0.958 12 S CB -0.164 63.035 63.200 -0.001 0.000 0.797 12 S HN 0.437 nan 8.310 nan 0.000 0.493 13 K N 1.491 121.894 120.400 0.004 0.000 2.059 13 K HA -0.138 4.183 4.320 0.002 0.000 0.212 13 K C 2.095 178.742 176.600 0.079 0.000 1.050 13 K CA 1.838 58.127 56.287 0.003 0.000 0.927 13 K CB -0.516 31.994 32.500 0.017 0.000 0.714 13 K HN 0.478 nan 8.250 nan 0.000 0.447 14 L N 0.621 121.891 121.223 0.079 0.000 2.027 14 L HA -0.166 4.175 4.340 0.002 0.000 0.206 14 L C 2.796 179.720 176.870 0.090 0.000 1.074 14 L CA 1.700 56.597 54.840 0.095 0.000 0.745 14 L CB -0.675 41.419 42.059 0.060 0.000 0.898 14 L HN 0.453 nan 8.230 nan 0.000 0.433 15 E N 0.787 121.023 120.200 0.060 0.000 2.021 15 E HA -0.321 4.030 4.350 0.002 0.000 0.200 15 E C 2.040 178.682 176.600 0.070 0.000 1.015 15 E CA 1.964 58.395 56.400 0.051 0.000 0.824 15 E CB -0.090 29.629 29.700 0.032 0.000 0.762 15 E HN 0.451 nan 8.360 nan 0.000 0.454 16 E N -0.089 120.148 120.200 0.061 0.000 2.013 16 E HA -0.168 4.183 4.350 0.002 0.000 0.202 16 E C 0.783 177.489 176.600 0.177 0.000 1.018 16 E CA 0.815 57.256 56.400 0.068 0.000 0.834 16 E CB -0.284 29.411 29.700 -0.009 0.000 0.770 16 E HN 0.234 nan 8.360 nan 0.000 0.459 21 E N -0.679 119.534 120.200 0.022 0.000 2.801 21 E HA 0.115 4.466 4.350 0.002 0.000 0.284 21 E C -0.597 176.017 176.600 0.023 0.000 1.103 21 E CA -0.601 55.810 56.400 0.018 0.000 2.056 21 E CB 0.527 30.235 29.700 0.014 0.000 2.195 21 E HN -0.064 nan 8.360 nan 0.000 1.108 22 L N 2.867 124.105 121.223 0.025 0.000 2.677 22 L HA -0.081 4.260 4.340 0.002 0.000 0.320 22 L C 0.990 177.875 176.870 0.026 0.000 1.275 22 L CA 1.295 56.150 54.840 0.025 0.000 0.854 22 L CB -0.906 41.170 42.059 0.028 0.000 1.086 22 L HN 0.558 nan 8.230 nan 0.000 0.533 23 S N 2.054 117.767 115.700 0.022 0.000 2.694 23 S HA 0.424 4.895 4.470 0.002 0.000 0.278 23 S C -1.771 172.840 174.600 0.019 0.000 1.152 23 S CA -1.136 57.076 58.200 0.019 0.000 1.010 23 S CB 0.758 63.967 63.200 0.015 0.000 1.104 23 S HN 0.471 nan 8.310 nan 0.000 0.547 24 P HA -0.060 nan 4.420 nan 0.000 0.216 24 P C 1.371 178.676 177.300 0.008 0.000 1.153 24 P CA 1.092 64.198 63.100 0.010 0.000 0.848 24 P CB 0.011 31.715 31.700 0.006 0.000 0.787 25 E N -0.170 120.035 120.200 0.007 0.000 2.051 25 E HA -0.172 4.179 4.350 0.002 0.000 0.192 25 E C 1.606 178.215 176.600 0.015 0.000 0.991 25 E CA 1.225 57.629 56.400 0.006 0.000 0.799 25 E CB -1.116 28.588 29.700 0.007 0.000 0.748 25 E HN 0.320 nan 8.360 nan 0.000 0.449 26 D N 0.607 121.019 120.400 0.020 0.000 2.264 26 D HA -0.119 4.522 4.640 0.002 0.000 0.208 26 D C 1.779 178.098 176.300 0.032 0.000 0.966 26 D CA 0.614 54.631 54.000 0.028 0.000 0.864 26 D CB 0.001 40.816 40.800 0.025 0.000 0.933 26 D HN -0.012 nan 8.370 nan 0.000 0.499 27 K N 1.191 121.607 120.400 0.026 0.000 2.025 27 K HA -0.121 4.200 4.320 0.002 0.000 0.207 27 K C 1.820 178.437 176.600 0.028 0.000 1.049 27 K CA 1.065 57.368 56.287 0.027 0.000 0.933 27 K CB -0.023 32.489 32.500 0.020 0.000 0.714 27 K HN 0.226 nan 8.250 nan 0.000 0.438 28 E N 0.498 120.708 120.200 0.018 0.000 2.047 28 E HA -0.118 4.233 4.350 0.002 0.000 0.191 28 E C 2.261 178.895 176.600 0.055 0.000 0.987 28 E CA 0.899 57.304 56.400 0.010 0.000 0.799 28 E CB -0.084 29.599 29.700 -0.028 0.000 0.752 28 E HN 0.166 nan 8.360 nan 0.000 0.449 29 L N 0.767 122.031 121.223 0.068 0.000 1.970 29 L HA -0.254 4.087 4.340 0.002 0.000 0.212 29 L C 2.604 179.558 176.870 0.140 0.000 1.071 29 L CA 1.175 56.094 54.840 0.132 0.000 0.751 29 L CB -0.475 41.639 42.059 0.091 0.000 0.889 29 L HN 0.212 nan 8.230 nan 0.000 0.432 30 L N -0.354 120.918 121.223 0.082 0.000 2.012 30 L HA -0.277 4.064 4.340 0.002 0.000 0.210 30 L C 2.591 179.503 176.870 0.069 0.000 1.073 30 L CA 1.535 56.411 54.840 0.060 0.000 0.748 30 L CB -0.405 41.679 42.059 0.043 0.000 0.891 30 L HN 0.361 nan 8.230 nan 0.000 0.431 31 E N -1.189 119.059 120.200 0.080 0.000 2.338 31 E HA -0.244 4.107 4.350 0.002 0.000 0.197 31 E C 1.952 178.636 176.600 0.141 0.000 1.007 31 E CA 0.693 57.141 56.400 0.079 0.000 0.849 31 E CB 0.037 29.771 29.700 0.056 0.000 0.774 31 E HN 0.582 nan 8.360 nan 0.000 0.506 32 Y N 0.147 120.443 120.300 -0.006 0.000 2.201 32 Y HA -0.083 4.468 4.550 0.002 0.000 0.292 32 Y C 2.070 177.964 175.900 -0.010 0.000 1.119 32 Y CA 0.522 58.617 58.100 -0.007 0.000 1.127 32 Y CB 0.068 38.525 38.460 -0.005 0.000 1.019 32 Y HN -0.019 nan 8.280 nan 0.000 0.514 33 L N 0.857 122.050 121.223 -0.050 0.000 2.129 33 L HA -0.309 4.032 4.340 0.002 0.000 0.212 33 L C 2.537 179.339 176.870 -0.114 0.000 1.087 33 L CA 1.636 56.382 54.840 -0.156 0.000 0.757 33 L CB -0.523 41.493 42.059 -0.071 0.000 0.896 33 L HN 0.407 nan 8.230 nan 0.000 0.434 34 Q N 0.126 119.902 119.800 -0.040 0.000 2.062 34 Q HA -0.307 4.034 4.340 0.002 0.000 0.209 34 Q C 2.136 178.106 176.000 -0.050 0.000 0.996 34 Q CA 2.354 58.140 55.803 -0.028 0.000 0.859 34 Q CB -0.408 28.334 28.738 0.007 0.000 0.920 34 Q HN 0.413 nan 8.270 nan 0.000 0.415 35 Q N -0.684 119.091 119.800 -0.042 0.000 2.062 35 Q HA -0.114 4.227 4.340 0.002 0.000 0.196 35 Q C 2.112 178.040 176.000 -0.120 0.000 0.967 35 Q CA 2.046 57.821 55.803 -0.048 0.000 0.832 35 Q CB -0.812 27.938 28.738 0.022 0.000 0.899 35 Q HN 0.526 nan 8.270 nan 0.000 0.442 36 T N 1.235 115.644 114.554 -0.243 0.000 2.714 36 T HA -0.150 4.201 4.350 0.002 0.000 0.268 36 T C 0.613 175.181 174.700 -0.221 0.000 1.036 36 T CA 0.841 62.753 62.100 -0.313 0.000 1.148 36 T CB -0.129 68.404 68.868 -0.558 0.000 0.856 36 T HN 0.130 nan 8.240 nan 0.000 0.462 37 K N 1.740 122.026 120.400 -0.189 0.000 2.619 37 K HA 0.028 4.349 4.320 0.002 0.000 0.278 37 K C 0.008 176.473 176.600 -0.225 0.000 0.969 37 K CA 0.359 56.539 56.287 -0.178 0.000 1.042 37 K CB -0.130 32.292 32.500 -0.130 0.000 0.845 37 K HN 0.410 nan 8.250 nan 0.000 0.497 38 A N 4.265 126.896 122.820 -0.315 0.000 2.354 38 A HA 0.143 4.464 4.320 0.002 0.000 0.281 38 A C 0.001 177.405 177.584 -0.300 0.000 1.174 38 A CA -0.343 51.401 52.037 -0.489 0.000 0.828 38 A CB 0.232 18.643 19.000 -0.983 0.000 1.099 38 A HN 0.332 nan 8.150 nan 0.000 0.516 39 K N 2.701 122.969 120.400 -0.220 0.000 2.276 39 K HA 0.398 4.719 4.320 0.002 0.000 0.285 39 K C -0.487 176.076 176.600 -0.061 0.000 1.062 39 K CA -0.228 55.993 56.287 -0.109 0.000 0.918 39 K CB 0.852 33.310 32.500 -0.069 0.000 1.055 39 K HN 0.519 nan 8.250 nan 0.000 0.477 40 I N 2.487 123.054 120.570 -0.006 0.000 2.433 40 I HA 0.328 4.499 4.170 0.002 0.000 0.292 40 I C 0.110 176.283 176.117 0.095 0.000 1.001 40 I CA -0.600 60.754 61.300 0.090 0.000 1.119 40 I CB 1.680 39.761 38.000 0.136 0.000 1.289 40 I HN 0.350 nan 8.210 nan 0.000 0.438 41 T N 5.059 119.700 114.554 0.145 0.000 2.881 41 T HA 0.601 4.952 4.350 0.002 0.000 0.290 41 T C -0.362 174.449 174.700 0.185 0.000 1.000 41 T CA -0.510 61.659 62.100 0.115 0.000 0.978 41 T CB 2.390 71.303 68.868 0.074 0.000 0.997 41 T HN 0.213 nan 8.240 nan 0.000 0.443 42 V N 3.357 123.349 119.914 0.130 0.000 2.417 42 V HA 0.531 4.652 4.120 0.002 0.000 0.291 42 V C -0.298 175.852 176.094 0.093 0.000 1.024 42 V CA -0.759 61.627 62.300 0.144 0.000 0.861 42 V CB 1.690 33.539 31.823 0.044 0.000 0.985 42 V HN 0.734 nan 8.190 nan 0.000 0.436 43 V N 3.715 123.691 119.914 0.103 0.000 2.384 43 V HA 0.696 4.817 4.120 0.002 0.000 0.287 43 V C 0.683 176.813 176.094 0.060 0.000 1.020 43 V CA -0.378 61.962 62.300 0.066 0.000 0.850 43 V CB 1.699 33.557 31.823 0.057 0.000 0.987 43 V HN 0.955 nan 8.190 nan 0.000 0.436 44 G N 3.215 112.040 108.800 0.042 0.000 2.347 44 G HA2 0.487 4.448 3.960 0.002 0.000 0.314 44 G HA3 0.487 4.448 3.960 0.002 0.000 0.314 44 G C -0.447 174.471 174.900 0.029 0.000 1.126 44 G CA -0.271 44.851 45.100 0.036 0.000 0.929 44 G HN 0.774 nan 8.290 nan 0.000 0.441 45 C N 2.080 121.398 119.300 0.031 0.000 2.303 45 C HA 0.940 5.401 4.460 0.002 0.000 0.326 45 C C 1.095 176.098 174.990 0.022 0.000 1.285 45 C CA 0.355 59.388 59.018 0.024 0.000 1.675 45 C CB 0.040 27.795 27.740 0.026 0.000 2.289 45 C HN 1.505 nan 8.230 nan 0.000 0.512 46 G N 2.838 111.648 108.800 0.017 0.000 2.741 46 G HA2 0.177 4.138 3.960 0.002 0.000 0.222 46 G HA3 0.177 4.138 3.960 0.002 0.000 0.222 46 G C 0.754 175.661 174.900 0.012 0.000 1.364 46 G CA -0.027 45.081 45.100 0.013 0.000 0.866 46 G HN 1.326 nan 8.290 nan 0.000 0.555 47 G N -0.217 108.587 108.800 0.008 0.000 2.679 47 G HA2 0.136 4.097 3.960 0.002 0.000 0.217 47 G HA3 0.136 4.097 3.960 0.002 0.000 0.217 47 G C 2.243 177.152 174.900 0.016 0.000 1.267 47 G CA 3.541 48.643 45.100 0.003 0.000 0.799 47 G HN 2.152 nan 8.290 nan 0.000 0.606 48 A N 0.556 123.394 122.820 0.030 0.000 1.972 48 A HA 0.157 4.478 4.320 0.002 0.000 0.219 48 A C 2.711 180.315 177.584 0.035 0.000 1.169 48 A CA 2.171 54.237 52.037 0.047 0.000 0.635 48 A CB -1.057 17.985 19.000 0.070 0.000 0.810 48 A HN 0.711 nan 8.150 nan 0.000 0.446 49 G N 0.034 108.851 108.800 0.029 0.000 2.418 49 G HA2 -0.270 3.692 3.960 0.002 0.000 0.217 49 G HA3 -0.270 3.692 3.960 0.002 0.000 0.217 49 G C 1.381 176.294 174.900 0.022 0.000 1.158 49 G CA 1.074 46.191 45.100 0.027 0.000 0.771 49 G HN 0.542 nan 8.290 nan 0.000 0.545 50 N N 1.092 119.803 118.700 0.018 0.000 2.270 50 N HA -0.052 4.689 4.740 0.002 0.000 0.181 50 N C 1.916 177.433 175.510 0.012 0.000 1.016 50 N CA 0.581 53.639 53.050 0.014 0.000 0.870 50 N CB -0.286 38.207 38.487 0.010 0.000 0.979 50 N HN 0.223 nan 8.380 nan 0.000 0.431 51 N N 0.218 118.927 118.700 0.016 0.000 2.244 51 N HA -0.045 4.696 4.740 0.002 0.000 0.183 51 N C 1.489 177.008 175.510 0.014 0.000 1.016 51 N CA 0.952 54.012 53.050 0.016 0.000 0.866 51 N CB -0.473 38.029 38.487 0.025 0.000 0.980 51 N HN 0.216 nan 8.380 nan 0.000 0.430 52 T N 2.333 116.896 114.554 0.016 0.000 2.737 52 T HA 0.012 4.363 4.350 0.002 0.000 0.265 52 T C 1.984 176.685 174.700 0.002 0.000 1.038 52 T CA 0.450 62.556 62.100 0.009 0.000 1.144 52 T CB -0.009 68.866 68.868 0.011 0.000 0.866 52 T HN 0.071 nan 8.240 nan 0.000 0.434 53 I N 1.999 122.573 120.570 0.005 0.000 2.208 53 I HA -0.170 4.001 4.170 0.002 0.000 0.245 53 I C 2.638 178.755 176.117 -0.000 0.000 1.097 53 I CA 1.585 62.886 61.300 0.003 0.000 1.363 53 I CB -1.815 36.191 38.000 0.009 0.000 1.051 53 I HN 0.297 nan 8.210 nan 0.000 0.413 54 T N 1.025 115.581 114.554 0.003 0.000 2.665 54 T HA -0.183 4.168 4.350 0.002 0.000 0.268 54 T C 2.072 176.771 174.700 -0.001 0.000 1.035 54 T CA 1.167 63.268 62.100 0.001 0.000 1.151 54 T CB -0.151 68.719 68.868 0.003 0.000 0.862 54 T HN 0.226 nan 8.240 nan 0.000 0.438 55 R N 0.827 121.326 120.500 -0.002 0.000 2.066 55 R HA 0.108 4.449 4.340 0.002 0.000 0.232 55 R C 2.585 178.879 176.300 -0.011 0.000 1.131 55 R CA 0.867 56.963 56.100 -0.005 0.000 0.955 55 R CB -1.132 29.165 30.300 -0.005 0.000 0.851 55 R HN 0.414 nan 8.270 nan 0.000 0.432 56 L N 0.860 122.074 121.223 -0.014 0.000 2.043 56 L HA -0.248 4.093 4.340 0.002 0.000 0.212 56 L C 2.572 179.432 176.870 -0.017 0.000 1.075 56 L CA 1.523 56.349 54.840 -0.022 0.000 0.752 56 L CB -0.537 41.505 42.059 -0.030 0.000 0.891 56 L HN 0.102 nan 8.230 nan 0.000 0.432 57 K N 0.702 121.095 120.400 -0.011 0.000 1.973 57 K HA -0.142 4.179 4.320 0.002 0.000 0.212 57 K C 2.072 178.668 176.600 -0.007 0.000 1.047 57 K CA 1.776 58.059 56.287 -0.007 0.000 0.937 57 K CB -0.397 32.101 32.500 -0.003 0.000 0.721 57 K HN 0.065 nan 8.250 nan 0.000 0.440 58 M N 0.340 119.937 119.600 -0.005 0.000 2.106 58 M HA -0.197 4.284 4.480 0.002 0.000 0.259 58 M C 1.895 178.191 176.300 -0.006 0.000 1.068 58 M CA 1.955 57.252 55.300 -0.004 0.000 1.100 58 M CB -0.374 32.224 32.600 -0.003 0.000 1.351 58 M HN 0.229 nan 8.290 nan 0.000 0.404 59 E N -0.277 119.918 120.200 -0.008 0.000 2.427 59 E HA 0.069 4.420 4.350 0.002 0.000 0.196 59 E C 0.577 177.171 176.600 -0.010 0.000 1.028 59 E CA 0.304 56.698 56.400 -0.010 0.000 0.864 59 E CB 0.098 29.791 29.700 -0.013 0.000 0.813 59 E HN 0.649 nan 8.360 nan 0.000 0.514 60 G N 2.328 111.122 108.800 -0.011 0.000 2.643 60 G HA2 -0.252 3.709 3.960 0.002 0.000 0.280 60 G HA3 -0.252 3.709 3.960 0.002 0.000 0.280 60 G C -0.162 174.729 174.900 -0.015 0.000 1.120 60 G CA -0.166 44.928 45.100 -0.011 0.000 1.165 60 G HN 0.196 nan 8.290 nan 0.000 0.540 61 I N 0.250 120.807 120.570 -0.021 0.000 2.775 61 I HA 0.306 4.477 4.170 0.002 0.000 0.290 61 I C 0.766 176.869 176.117 -0.024 0.000 1.203 61 I CA -0.192 61.090 61.300 -0.030 0.000 1.433 61 I CB 0.770 38.743 38.000 -0.044 0.000 1.354 61 I HN 0.469 nan 8.210 nan 0.000 0.579 62 E N 6.121 126.309 120.200 -0.021 0.000 2.259 62 E HA 0.402 4.753 4.350 0.002 0.000 0.281 62 E C 0.768 177.356 176.600 -0.019 0.000 1.037 62 E CA 0.329 56.720 56.400 -0.015 0.000 0.854 62 E CB 0.310 30.007 29.700 -0.006 0.000 1.051 62 E HN 0.977 nan 8.360 nan 0.000 0.409 63 G N 2.981 111.770 108.800 -0.018 0.000 2.273 63 G HA2 -0.172 3.789 3.960 0.002 0.000 0.280 63 G HA3 -0.172 3.789 3.960 0.002 0.000 0.280 63 G C -0.164 174.725 174.900 -0.019 0.000 1.047 63 G CA 0.354 45.441 45.100 -0.022 0.000 0.869 63 G HN 0.737 nan 8.290 nan 0.000 0.502 64 A N -0.679 122.132 122.820 -0.015 0.000 2.517 64 A HA 0.758 5.079 4.320 0.002 0.000 0.297 64 A C -0.138 177.446 177.584 -0.000 0.000 1.050 64 A CA -0.047 51.987 52.037 -0.003 0.000 0.694 64 A CB 1.254 20.246 19.000 -0.013 0.000 1.277 64 A HN 0.700 nan 8.150 nan 0.000 0.400 65 K N 1.611 122.017 120.400 0.011 0.000 2.249 65 K HA 0.469 4.790 4.320 0.002 0.000 0.280 65 K C -0.117 176.494 176.600 0.018 0.000 1.033 65 K CA 0.184 56.477 56.287 0.011 0.000 0.946 65 K CB 0.520 33.028 32.500 0.013 0.000 1.005 65 K HN 0.799 nan 8.250 nan 0.000 0.469 66 T N 0.171 114.732 114.554 0.011 0.000 2.795 66 T HA 0.466 4.817 4.350 0.002 0.000 0.282 66 T C -0.379 174.331 174.700 0.016 0.000 0.980 66 T CA -0.873 61.234 62.100 0.013 0.000 1.012 66 T CB 1.363 70.234 68.868 0.004 0.000 0.936 66 T HN 0.208 nan 8.240 nan 0.000 0.457 67 V N 2.012 121.940 119.914 0.023 0.000 2.638 67 V HA 0.784 4.905 4.120 0.002 0.000 0.306 67 V C -0.124 175.983 176.094 0.022 0.000 1.052 67 V CA -1.053 61.260 62.300 0.022 0.000 0.885 67 V CB 1.634 33.473 31.823 0.025 0.000 0.999 67 V HN 1.288 nan 8.190 nan 0.000 0.424 68 A N 6.474 129.303 122.820 0.016 0.000 2.319 68 A HA 0.925 5.246 4.320 0.002 0.000 0.310 68 A C -0.651 176.941 177.584 0.013 0.000 1.152 68 A CA -0.524 51.522 52.037 0.015 0.000 0.783 68 A CB 0.874 19.881 19.000 0.012 0.000 1.184 68 A HN 1.043 nan 8.150 nan 0.000 0.474 69 I N 0.107 120.685 120.570 0.014 0.000 2.569 69 I HA 0.787 4.958 4.170 0.002 0.000 0.296 69 I C -0.763 175.360 176.117 0.010 0.000 1.028 69 I CA -0.745 60.562 61.300 0.011 0.000 1.082 69 I CB 2.180 40.187 38.000 0.012 0.000 1.264 69 I HN 0.681 nan 8.210 nan 0.000 0.429 70 N N 2.258 120.963 118.700 0.007 0.000 2.710 70 N HA 0.248 4.989 4.740 0.002 0.000 0.257 70 N C -0.203 175.310 175.510 0.004 0.000 1.327 70 N CA -0.490 52.563 53.050 0.006 0.000 0.861 70 N CB 2.646 41.136 38.487 0.005 0.000 1.532 70 N HN 0.701 nan 8.380 nan 0.000 0.499 71 T N -0.584 113.972 114.554 0.004 0.000 3.051 71 T HA 0.026 4.377 4.350 0.002 0.000 0.255 71 T C -0.447 174.253 174.700 0.001 0.000 1.085 71 T CA 0.609 62.710 62.100 0.002 0.000 1.109 71 T CB -0.194 68.676 68.868 0.003 0.000 0.921 71 T HN 0.425 nan 8.240 nan 0.000 0.488 72 D N 0.659 121.059 120.400 0.000 0.000 2.317 72 D HA 0.423 5.064 4.640 0.002 0.000 0.234 72 D C 1.016 177.315 176.300 -0.002 0.000 1.112 72 D CA -0.119 53.880 54.000 -0.002 0.000 0.840 72 D CB 1.791 42.589 40.800 -0.004 0.000 1.078 72 D HN 0.219 nan 8.370 nan 0.000 0.486 73 A N 4.130 126.949 122.820 -0.002 0.000 1.930 73 A HA -0.202 4.119 4.320 0.002 0.000 0.217 73 A C 1.986 179.569 177.584 -0.002 0.000 1.175 73 A CA 1.341 53.377 52.037 -0.001 0.000 0.627 73 A CB -0.396 18.604 19.000 -0.001 0.000 0.815 73 A HN 0.759 nan 8.150 nan 0.000 0.443 74 Q N -0.584 119.214 119.800 -0.003 0.000 2.030 74 Q HA -0.271 4.071 4.340 0.002 0.000 0.204 74 Q C 2.264 178.261 176.000 -0.005 0.000 0.986 74 Q CA 2.036 57.837 55.803 -0.005 0.000 0.843 74 Q CB -0.195 28.539 28.738 -0.006 0.000 0.904 74 Q HN 0.779 nan 8.270 nan 0.000 0.420 75 Q N -0.284 119.513 119.800 -0.006 0.000 2.084 75 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 75 Q C 2.121 178.119 176.000 -0.002 0.000 0.978 75 Q CA 1.103 56.903 55.803 -0.005 0.000 0.844 75 Q CB -0.046 28.689 28.738 -0.006 0.000 0.898 75 Q HN 0.309 nan 8.270 nan 0.000 0.426 76 L N 0.586 121.808 121.223 -0.001 0.000 2.131 76 L HA -0.143 4.198 4.340 0.002 0.000 0.210 76 L C 1.868 178.739 176.870 0.001 0.000 1.092 76 L CA 1.492 56.332 54.840 0.001 0.000 0.759 76 L CB -0.223 41.837 42.059 0.002 0.000 0.903 76 L HN 0.226 nan 8.230 nan 0.000 0.435 77 I N -1.232 119.338 120.570 -0.000 0.000 2.439 77 I HA -0.233 3.938 4.170 0.002 0.000 0.251 77 I C 2.273 178.390 176.117 0.000 0.000 1.139 77 I CA 0.800 62.100 61.300 0.000 0.000 1.438 77 I CB -0.324 37.675 38.000 -0.001 0.000 1.085 77 I HN 0.195 nan 8.210 nan 0.000 0.427 78 R N 0.107 120.606 120.500 -0.001 0.000 2.193 78 R HA 0.035 4.376 4.340 0.002 0.000 0.213 78 R C 0.597 176.898 176.300 0.001 0.000 1.055 78 R CA 0.539 56.639 56.100 -0.001 0.000 0.995 78 R CB -0.426 29.872 30.300 -0.002 0.000 0.893 78 R HN 0.269 nan 8.270 nan 0.000 0.459 79 T N 1.529 116.084 114.554 0.001 0.000 2.913 79 T HA 0.181 4.532 4.350 0.002 0.000 0.297 79 T C -0.038 174.664 174.700 0.003 0.000 1.029 79 T CA 0.030 62.132 62.100 0.003 0.000 1.104 79 T CB 1.118 69.988 68.868 0.004 0.000 0.964 79 T HN -0.187 nan 8.240 nan 0.000 0.532 80 K N 1.437 121.839 120.400 0.003 0.000 2.323 80 K HA 0.793 5.114 4.320 0.002 0.000 0.259 80 K C -0.726 175.876 176.600 0.003 0.000 0.947 80 K CA -0.414 55.875 56.287 0.002 0.000 0.819 80 K CB 1.869 34.370 32.500 0.001 0.000 1.109 80 K HN 0.776 nan 8.250 nan 0.000 0.429 81 A N 1.735 124.557 122.820 0.003 0.000 2.608 81 A HA 0.365 4.686 4.320 0.002 0.000 0.292 81 A C -0.405 177.182 177.584 0.004 0.000 1.066 81 A CA -0.676 51.364 52.037 0.004 0.000 0.676 81 A CB 0.795 19.799 19.000 0.007 0.000 1.277 81 A HN 0.596 nan 8.150 nan 0.000 0.413 82 D N -0.068 120.335 120.400 0.005 0.000 2.218 82 D HA -0.008 4.633 4.640 0.002 0.000 0.204 82 D C 0.320 176.624 176.300 0.006 0.000 0.976 82 D CA 1.857 55.860 54.000 0.004 0.000 0.853 82 D CB 0.205 41.008 40.800 0.005 0.000 0.939 82 D HN 0.400 nan 8.370 nan 0.000 0.481 83 K N -0.025 120.379 120.400 0.007 0.000 2.543 83 K HA 0.301 4.622 4.320 0.002 0.000 0.255 83 K C -1.646 174.959 176.600 0.008 0.000 0.934 83 K CA -0.554 55.737 56.287 0.007 0.000 0.810 83 K CB 1.842 34.346 32.500 0.008 0.000 1.315 83 K HN -0.300 nan 8.250 nan 0.000 0.433 84 K N 3.807 124.211 120.400 0.006 0.000 2.316 84 K HA 0.618 4.939 4.320 0.002 0.000 0.251 84 K C -0.652 175.952 176.600 0.006 0.000 0.934 84 K CA -0.815 55.476 56.287 0.006 0.000 0.802 84 K CB 1.855 34.358 32.500 0.005 0.000 1.171 84 K HN 0.460 nan 8.250 nan 0.000 0.426 85 I N 3.126 123.699 120.570 0.006 0.000 2.478 85 I HA 0.175 4.346 4.170 0.002 0.000 0.287 85 I C -1.172 174.948 176.117 0.004 0.000 1.042 85 I CA -1.017 60.286 61.300 0.005 0.000 1.067 85 I CB 1.789 39.792 38.000 0.005 0.000 1.233 85 I HN 0.338 nan 8.210 nan 0.000 0.431 86 L N 8.555 129.780 121.223 0.003 0.000 2.302 86 L HA 0.460 4.801 4.340 0.002 0.000 0.285 86 L C 0.129 177.000 176.870 0.002 0.000 1.090 86 L CA -0.161 54.680 54.840 0.002 0.000 0.866 86 L CB 0.210 42.270 42.059 0.001 0.000 1.244 86 L HN 0.441 nan 8.230 nan 0.000 0.435 87 I N 2.006 122.577 120.570 0.002 0.000 2.638 87 I HA 0.551 4.722 4.170 0.002 0.000 0.286 87 I C 1.182 177.300 176.117 0.001 0.000 1.088 87 I CA 0.058 61.358 61.300 0.001 0.000 1.397 87 I CB 0.613 38.614 38.000 0.002 0.000 1.414 87 I HN 0.814 nan 8.210 nan 0.000 0.566 88 G N 3.899 112.700 108.800 0.000 0.000 2.176 88 G HA2 -0.288 3.673 3.960 0.002 0.000 0.252 88 G HA3 -0.288 3.673 3.960 0.002 0.000 0.252 88 G C 0.686 175.586 174.900 0.000 0.000 1.024 88 G CA 0.443 45.544 45.100 0.000 0.000 0.755 88 G HN 0.887 nan 8.290 nan 0.000 0.507 89 K N -0.597 119.803 120.400 0.000 0.000 2.293 89 K HA -0.147 4.174 4.320 0.002 0.000 0.204 89 K C 2.360 178.960 176.600 0.000 0.000 1.045 89 K CA 1.711 57.998 56.287 0.000 0.000 0.933 89 K CB -0.098 32.402 32.500 -0.000 0.000 0.736 89 K HN 0.532 nan 8.250 nan 0.000 0.463 90 K N -0.557 119.843 120.400 -0.000 0.000 2.350 90 K HA 0.038 4.359 4.320 0.002 0.000 0.196 90 K C 1.684 178.284 176.600 0.000 0.000 1.084 90 K CA -0.027 56.260 56.287 0.000 0.000 0.967 90 K CB 0.172 32.672 32.500 -0.000 0.000 0.950 90 K HN -0.055 nan 8.250 nan 0.000 0.512 91 L N 0.902 122.126 121.223 0.001 0.000 2.131 91 L HA 0.004 4.345 4.340 0.002 0.000 0.206 91 L C 1.469 178.340 176.870 0.001 0.000 1.087 91 L CA 1.943 56.784 54.840 0.001 0.000 0.767 91 L CB -0.015 42.045 42.059 0.001 0.000 0.917 91 L HN 0.008 nan 8.230 nan 0.000 0.441 92 T N -1.880 112.675 114.554 0.001 0.000 2.955 92 T HA 0.208 4.559 4.350 0.002 0.000 0.251 92 T C 0.647 175.348 174.700 0.001 0.000 1.002 92 T CA 0.001 62.102 62.100 0.001 0.000 0.970 92 T CB 0.524 69.392 68.868 0.001 0.000 1.091 92 T HN 0.234 nan 8.240 nan 0.000 0.495 93 R N 0.081 120.582 120.500 0.000 0.000 3.936 93 R HA -0.151 4.190 4.340 0.002 0.000 0.366 93 R C 0.862 177.162 176.300 -0.000 0.000 1.158 93 R CA 0.359 56.459 56.100 0.000 0.000 0.969 93 R CB -2.173 28.127 30.300 0.000 0.000 1.504 93 R HN 0.600 nan 8.270 nan 0.000 0.538 94 G N 0.243 109.043 108.800 -0.000 0.000 2.182 94 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 94 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 94 G C 0.333 175.232 174.900 -0.001 0.000 1.042 94 G CA 0.270 45.369 45.100 -0.000 0.000 0.775 94 G HN 0.318 nan 8.290 nan 0.000 0.501 95 L N -0.403 120.820 121.223 -0.001 0.000 2.638 95 L HA 0.509 4.850 4.340 0.002 0.000 0.232 95 L C 1.390 178.259 176.870 -0.002 0.000 1.099 95 L CA 0.587 55.426 54.840 -0.002 0.000 0.883 95 L CB 0.339 42.397 42.059 -0.001 0.000 1.136 95 L HN 1.197 nan 8.230 nan 0.000 0.492 96 G N -0.539 108.260 108.800 -0.001 0.000 2.640 96 G HA2 0.042 4.003 3.960 0.002 0.000 0.686 96 G HA3 0.042 4.003 3.960 0.002 0.000 0.686 96 G C -0.001 174.899 174.900 0.000 0.000 1.229 96 G CA -0.351 44.748 45.100 -0.001 0.000 0.796 96 G HN 0.022 nan 8.290 nan 0.000 0.654 97 A N 0.275 123.096 122.820 0.002 0.000 2.220 97 A HA 0.750 5.071 4.320 0.002 0.000 0.211 97 A C 2.309 179.895 177.584 0.004 0.000 1.176 97 A CA 1.845 53.884 52.037 0.004 0.000 0.834 97 A CB -0.493 18.510 19.000 0.005 0.000 0.868 97 A HN 3.025 nan 8.150 nan 0.000 0.488 98 G N -0.898 107.904 108.800 0.002 0.000 2.512 98 G HA2 0.028 3.989 3.960 0.002 0.000 0.254 98 G HA3 0.028 3.989 3.960 0.002 0.000 0.254 98 G C 0.868 175.772 174.900 0.006 0.000 1.199 98 G CA -0.071 45.031 45.100 0.003 0.000 0.941 98 G HN 1.310 nan 8.290 nan 0.000 0.569 99 G N 0.135 108.940 108.800 0.009 0.000 3.434 99 G HA2 0.371 4.332 3.960 0.002 0.000 0.258 99 G HA3 0.371 4.332 3.960 0.002 0.000 0.258 99 G C 0.382 175.292 174.900 0.016 0.000 1.128 99 G CA 0.816 45.924 45.100 0.014 0.000 0.792 99 G HN 0.696 nan 8.290 nan 0.000 0.539 100 N N 1.093 119.801 118.700 0.013 0.000 2.500 100 N HA 0.272 5.013 4.740 0.002 0.000 0.236 100 N C -1.797 173.722 175.510 0.015 0.000 1.022 100 N CA -2.046 51.013 53.050 0.014 0.000 0.935 100 N CB 2.155 40.649 38.487 0.012 0.000 1.147 100 N HN -0.141 nan 8.380 nan 0.000 0.512 101 P HA -0.117 nan 4.420 nan 0.000 0.219 101 P C 0.725 178.036 177.300 0.018 0.000 1.146 101 P CA 1.365 64.477 63.100 0.020 0.000 0.808 101 P CB 0.396 32.111 31.700 0.024 0.000 0.779 102 K N -0.813 119.597 120.400 0.017 0.000 2.147 102 K HA -0.085 4.236 4.320 0.002 0.000 0.205 102 K C 1.968 178.575 176.600 0.012 0.000 1.049 102 K CA 1.152 57.448 56.287 0.016 0.000 0.936 102 K CB -0.502 32.007 32.500 0.015 0.000 0.722 102 K HN 0.230 nan 8.250 nan 0.000 0.446 103 I N 0.570 121.146 120.570 0.011 0.000 2.277 103 I HA -0.125 4.046 4.170 0.002 0.000 0.243 103 I C 2.576 178.698 176.117 0.008 0.000 1.094 103 I CA 1.185 62.490 61.300 0.008 0.000 1.393 103 I CB -0.693 37.311 38.000 0.007 0.000 1.078 103 I HN 0.237 nan 8.210 nan 0.000 0.417 104 G N 0.412 109.217 108.800 0.009 0.000 2.442 104 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 104 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 104 G C 1.542 176.447 174.900 0.008 0.000 1.141 104 G CA 0.963 46.068 45.100 0.009 0.000 0.763 104 G HN 0.469 nan 8.290 nan 0.000 0.554 105 E N 0.061 120.267 120.200 0.010 0.000 2.047 105 E HA -0.136 4.215 4.350 0.002 0.000 0.191 105 E C 2.312 178.913 176.600 0.002 0.000 0.987 105 E CA 1.001 57.406 56.400 0.007 0.000 0.799 105 E CB -0.035 29.673 29.700 0.012 0.000 0.752 105 E HN 0.278 nan 8.360 nan 0.000 0.449 106 E N 0.345 120.547 120.200 0.004 0.000 2.110 106 E HA -0.158 4.193 4.350 0.002 0.000 0.193 106 E C 1.903 178.503 176.600 0.000 0.000 0.988 106 E CA 0.974 57.375 56.400 0.002 0.000 0.804 106 E CB -0.307 29.395 29.700 0.004 0.000 0.745 106 E HN 0.383 nan 8.360 nan 0.000 0.458 107 A N 1.486 124.307 122.820 0.001 0.000 1.877 107 A HA -0.096 4.225 4.320 0.002 0.000 0.216 107 A C 2.432 180.015 177.584 -0.001 0.000 1.186 107 A CA 2.133 54.170 52.037 0.001 0.000 0.620 107 A CB -0.614 18.387 19.000 0.002 0.000 0.822 107 A HN 0.272 nan 8.150 nan 0.000 0.443 108 A N -0.273 122.545 122.820 -0.002 0.000 1.902 108 A HA -0.156 4.165 4.320 0.002 0.000 0.217 108 A C 2.115 179.693 177.584 -0.011 0.000 1.181 108 A CA 1.815 53.848 52.037 -0.006 0.000 0.623 108 A CB -0.445 18.550 19.000 -0.008 0.000 0.818 108 A HN 0.543 nan 8.150 nan 0.000 0.443 109 K N -0.569 119.824 120.400 -0.012 0.000 2.009 109 K HA -0.216 4.105 4.320 0.002 0.000 0.210 109 K C 2.153 178.747 176.600 -0.010 0.000 1.049 109 K CA 1.608 57.887 56.287 -0.014 0.000 0.929 109 K CB -0.229 32.264 32.500 -0.011 0.000 0.714 109 K HN 0.696 nan 8.250 nan 0.000 0.440 110 E N 0.601 120.797 120.200 -0.006 0.000 2.130 110 E HA -0.173 4.178 4.350 0.002 0.000 0.196 110 E C 0.818 177.415 176.600 -0.005 0.000 0.998 110 E CA 1.404 57.801 56.400 -0.005 0.000 0.806 110 E CB 0.119 29.818 29.700 -0.003 0.000 0.738 110 E HN 0.119 nan 8.360 nan 0.000 0.459 111 S N -0.235 115.461 115.700 -0.005 0.000 2.572 111 S HA 0.292 4.763 4.470 0.002 0.000 0.228 111 S C 1.270 175.866 174.600 -0.007 0.000 0.963 111 S CA 0.173 58.370 58.200 -0.004 0.000 0.939 111 S CB 0.879 64.077 63.200 -0.003 0.000 0.804 111 S HN 0.419 nan 8.310 nan 0.000 0.480 112 A N 2.363 125.177 122.820 -0.010 0.000 1.896 112 A HA -0.255 4.066 4.320 0.002 0.000 0.220 112 A C 2.064 179.642 177.584 -0.011 0.000 1.206 112 A CA 2.111 54.139 52.037 -0.014 0.000 0.647 112 A CB -0.663 18.326 19.000 -0.018 0.000 0.828 112 A HN 0.435 nan 8.150 nan 0.000 0.455 113 E N -0.390 119.805 120.200 -0.008 0.000 2.160 113 E HA -0.179 4.172 4.350 0.002 0.000 0.195 113 E C 1.952 178.549 176.600 -0.005 0.000 0.991 113 E CA 1.626 58.022 56.400 -0.006 0.000 0.810 113 E CB -0.227 29.469 29.700 -0.005 0.000 0.742 113 E HN 0.743 nan 8.360 nan 0.000 0.466 114 E N -0.576 119.622 120.200 -0.004 0.000 2.107 114 E HA -0.115 4.236 4.350 0.002 0.000 0.191 114 E C 2.011 178.611 176.600 -0.001 0.000 0.982 114 E CA 0.965 57.364 56.400 -0.002 0.000 0.809 114 E CB -0.038 29.661 29.700 -0.001 0.000 0.756 114 E HN 0.329 nan 8.360 nan 0.000 0.459 115 I N 1.061 121.630 120.570 -0.002 0.000 2.202 115 I HA -0.269 3.902 4.170 0.002 0.000 0.242 115 I C 2.632 178.749 176.117 -0.000 0.000 1.091 115 I CA 1.077 62.377 61.300 -0.000 0.000 1.368 115 I CB -0.317 37.681 38.000 -0.004 0.000 1.058 115 I HN 0.044 nan 8.210 nan 0.000 0.410 116 K N 1.753 122.151 120.400 -0.004 0.000 2.113 116 K HA -0.221 4.100 4.320 0.002 0.000 0.208 116 K C 2.115 178.715 176.600 -0.000 0.000 1.047 116 K CA 1.652 57.937 56.287 -0.003 0.000 0.928 116 K CB -0.112 32.385 32.500 -0.006 0.000 0.716 116 K HN 0.315 nan 8.250 nan 0.000 0.446 117 A N 0.772 123.592 122.820 -0.000 0.000 1.969 117 A HA 0.002 4.323 4.320 0.002 0.000 0.218 117 A C 2.234 179.819 177.584 0.003 0.000 1.169 117 A CA 1.518 53.556 52.037 0.001 0.000 0.635 117 A CB -0.526 18.474 19.000 -0.000 0.000 0.810 117 A HN 0.487 nan 8.150 nan 0.000 0.445 118 A N 0.043 122.866 122.820 0.005 0.000 2.067 118 A HA 0.168 4.489 4.320 0.002 0.000 0.217 118 A C 1.787 179.377 177.584 0.011 0.000 1.156 118 A CA 1.209 53.251 52.037 0.008 0.000 0.683 118 A CB -0.529 18.476 19.000 0.010 0.000 0.808 118 A HN 0.953 nan 8.150 nan 0.000 0.455 119 I N -4.550 116.027 120.570 0.011 0.000 4.154 119 I HA 0.226 4.397 4.170 0.002 0.000 0.334 119 I C 1.568 177.691 176.117 0.010 0.000 1.371 119 I CA 0.221 61.530 61.300 0.015 0.000 1.110 119 I CB 0.007 38.018 38.000 0.018 0.000 1.085 119 I HN 0.106 nan 8.210 nan 0.000 0.398 120 Q N 3.084 122.887 119.800 0.006 0.000 2.032 120 Q HA -0.271 4.070 4.340 0.002 0.000 0.217 120 Q C 0.433 176.435 176.000 0.004 0.000 1.058 120 Q CA 2.627 58.432 55.803 0.004 0.000 0.911 120 Q CB -0.310 28.429 28.738 0.002 0.000 1.045 120 Q HN 0.623 nan 8.270 nan 0.000 0.429 121 D N 0.358 120.758 120.400 0.001 0.000 3.139 121 D HA 0.196 4.837 4.640 0.002 0.000 0.268 121 D C -0.925 175.371 176.300 -0.006 0.000 1.322 121 D CA 0.041 54.040 54.000 -0.002 0.000 0.940 121 D CB 0.357 41.154 40.800 -0.006 0.000 1.050 121 D HN 0.021 nan 8.370 nan 0.000 0.503 122 S N 0.518 116.219 115.700 0.002 0.000 2.437 122 S HA 0.144 4.615 4.470 0.002 0.000 0.305 122 S C 0.955 175.561 174.600 0.010 0.000 1.109 122 S CA -0.765 57.437 58.200 0.004 0.000 1.099 122 S CB 2.423 65.636 63.200 0.021 0.000 1.004 122 S HN 0.138 nan 8.310 nan 0.000 0.475 123 D N 1.754 122.148 120.400 -0.009 0.000 2.183 123 D HA 0.015 4.656 4.640 0.002 0.000 0.203 123 D C 0.511 176.888 176.300 0.130 0.000 0.969 123 D CA 1.081 55.101 54.000 0.033 0.000 0.842 123 D CB 0.252 40.977 40.800 -0.124 0.000 0.957 123 D HN 0.467 nan 8.370 nan 0.000 0.484 124 M N 0.480 120.138 119.600 0.096 0.000 2.371 124 M HA 0.330 4.811 4.480 0.002 0.000 0.287 124 M C -2.313 174.008 176.300 0.035 0.000 1.149 124 M CA -0.477 54.871 55.300 0.080 0.000 0.929 124 M CB 2.703 35.418 32.600 0.191 0.000 1.683 124 M HN -0.410 nan 8.290 nan 0.000 0.470 125 V N 4.695 124.576 119.914 -0.055 0.000 2.540 125 V HA 0.571 4.692 4.120 0.002 0.000 0.302 125 V C -1.277 174.748 176.094 -0.114 0.000 1.035 125 V CA -0.374 61.926 62.300 0.000 0.000 0.873 125 V CB 2.006 33.837 31.823 0.014 0.000 0.992 125 V HN 0.764 nan 8.190 nan 0.000 0.428 126 F N 5.067 125.040 119.950 0.039 0.000 2.411 126 F HA 0.568 5.096 4.527 0.002 0.000 0.352 126 F C 0.114 175.932 175.800 0.030 0.000 1.123 126 F CA -0.680 57.342 58.000 0.037 0.000 1.044 126 F CB 1.374 40.396 39.000 0.037 0.000 1.135 126 F HN 0.173 nan 8.300 nan 0.000 0.461 127 I N 2.933 123.599 120.570 0.161 0.000 2.330 127 I HA 0.276 4.447 4.170 0.002 0.000 0.289 127 I C 0.162 176.349 176.117 0.116 0.000 1.001 127 I CA -0.191 61.175 61.300 0.110 0.000 1.193 127 I CB 1.093 39.133 38.000 0.066 0.000 1.345 127 I HN 0.459 nan 8.210 nan 0.000 0.461 128 T N 6.157 120.771 114.554 0.099 0.000 2.887 128 T HA 0.797 5.148 4.350 0.002 0.000 0.288 128 T C -0.640 174.092 174.700 0.053 0.000 1.021 128 T CA -0.239 61.909 62.100 0.079 0.000 1.000 128 T CB 1.168 70.081 68.868 0.074 0.000 1.034 128 T HN 0.958 nan 8.240 nan 0.000 0.467 129 C N 1.372 120.697 119.300 0.041 0.000 3.034 129 C HA 0.825 5.286 4.460 0.002 0.000 0.336 129 C C -0.078 174.926 174.990 0.024 0.000 1.304 129 C CA -0.571 58.467 59.018 0.033 0.000 1.197 129 C CB 0.400 28.160 27.740 0.033 0.000 1.373 129 C HN 1.178 nan 8.230 nan 0.000 0.459 130 G N 1.404 110.220 108.800 0.027 0.000 2.370 130 G HA2 0.607 4.568 3.960 0.002 0.000 0.317 130 G HA3 0.607 4.568 3.960 0.002 0.000 0.317 130 G C -0.684 174.230 174.900 0.022 0.000 1.162 130 G CA -0.594 44.519 45.100 0.022 0.000 0.922 130 G HN 0.937 nan 8.290 nan 0.000 0.454 131 L N 1.623 122.849 121.223 0.005 0.000 2.453 131 L HA 0.585 4.926 4.340 0.002 0.000 0.261 131 L C 1.539 178.421 176.870 0.020 0.000 1.179 131 L CA 0.800 55.645 54.840 0.008 0.000 0.813 131 L CB 1.275 43.328 42.059 -0.009 0.000 1.110 131 L HN 0.838 nan 8.230 nan 0.000 0.466 132 G N 0.544 109.360 108.800 0.026 0.000 2.428 132 G HA2 -0.147 3.814 3.960 0.002 0.000 0.199 132 G HA3 -0.147 3.814 3.960 0.002 0.000 0.199 132 G C 0.349 175.273 174.900 0.040 0.000 1.005 132 G CA -0.308 44.816 45.100 0.039 0.000 0.671 132 G HN 1.016 nan 8.290 nan 0.000 0.485 133 G N -0.470 108.351 108.800 0.035 0.000 2.537 133 G HA2 0.588 4.549 3.960 0.002 0.000 0.297 133 G HA3 0.588 4.549 3.960 0.002 0.000 0.297 133 G C 1.151 176.064 174.900 0.022 0.000 1.310 133 G CA 0.313 45.429 45.100 0.027 0.000 1.027 133 G HN 1.102 nan 8.290 nan 0.000 0.505 134 G N -1.538 107.272 108.800 0.017 0.000 2.441 134 G HA2 0.032 3.993 3.960 0.002 0.000 0.212 134 G HA3 0.032 3.993 3.960 0.002 0.000 0.212 134 G C 1.589 176.498 174.900 0.015 0.000 1.164 134 G CA 1.538 46.648 45.100 0.016 0.000 0.811 134 G HN 0.566 nan 8.290 nan 0.000 0.535 135 T N 0.998 115.560 114.554 0.013 0.000 2.698 135 T HA 0.024 4.375 4.350 0.002 0.000 0.260 135 T C 2.511 177.221 174.700 0.016 0.000 1.044 135 T CA 1.434 63.541 62.100 0.012 0.000 1.149 135 T CB -0.708 68.166 68.868 0.009 0.000 0.864 135 T HN 0.286 nan 8.240 nan 0.000 0.419 136 G N 1.309 110.120 108.800 0.018 0.000 2.433 136 G HA2 -0.226 3.735 3.960 0.002 0.000 0.216 136 G HA3 -0.226 3.735 3.960 0.002 0.000 0.216 136 G C 1.732 176.647 174.900 0.025 0.000 1.186 136 G CA 1.562 46.676 45.100 0.022 0.000 0.779 136 G HN 0.474 nan 8.290 nan 0.000 0.543 137 T N 0.809 115.377 114.554 0.025 0.000 2.759 137 T HA -0.036 4.315 4.350 0.002 0.000 0.269 137 T C 2.399 177.117 174.700 0.030 0.000 1.042 137 T CA 1.511 63.627 62.100 0.027 0.000 1.140 137 T CB -0.362 68.522 68.868 0.026 0.000 0.864 137 T HN 0.369 nan 8.240 nan 0.000 0.455 138 G N 1.178 109.993 108.800 0.025 0.000 2.411 138 G HA2 -0.105 3.856 3.960 0.002 0.000 0.213 138 G HA3 -0.105 3.856 3.960 0.002 0.000 0.213 138 G C 1.906 176.818 174.900 0.019 0.000 1.166 138 G CA 0.915 46.029 45.100 0.023 0.000 0.802 138 G HN 0.611 nan 8.290 nan 0.000 0.533 139 S N 1.125 116.834 115.700 0.016 0.000 2.414 139 S HA 0.276 4.747 4.470 0.002 0.000 0.227 139 S C 2.609 177.217 174.600 0.012 0.000 1.022 139 S CA 1.249 59.455 58.200 0.010 0.000 0.958 139 S CB -0.333 62.873 63.200 0.010 0.000 0.797 139 S HN 0.518 nan 8.310 nan 0.000 0.493 140 A N 3.417 126.251 122.820 0.023 0.000 1.884 140 A HA -0.035 4.286 4.320 0.002 0.000 0.219 140 A C 0.157 177.760 177.584 0.032 0.000 1.197 140 A CA 1.946 54.002 52.037 0.031 0.000 0.637 140 A CB -2.003 17.021 19.000 0.040 0.000 0.827 140 A HN 0.548 nan 8.150 nan 0.000 0.450 141 P HA -0.064 nan 4.420 nan 0.000 0.220 141 P C 1.495 178.767 177.300 -0.048 0.000 1.148 141 P CA 1.047 64.185 63.100 0.064 0.000 0.803 141 P CB -0.036 31.729 31.700 0.109 0.000 0.782 142 V N -0.707 119.173 119.914 -0.056 0.000 2.407 142 V HA -0.151 3.970 4.120 0.002 0.000 0.245 142 V C 2.368 178.411 176.094 -0.084 0.000 1.041 142 V CA 1.514 63.754 62.300 -0.101 0.000 1.040 142 V CB -1.020 30.769 31.823 -0.056 0.000 0.671 142 V HN -0.045 nan 8.190 nan 0.000 0.455 143 V N 0.553 120.444 119.914 -0.037 0.000 2.490 143 V HA -0.220 3.901 4.120 0.002 0.000 0.250 143 V C 2.653 178.734 176.094 -0.021 0.000 1.061 143 V CA 1.880 64.168 62.300 -0.020 0.000 1.064 143 V CB -1.164 30.662 31.823 0.005 0.000 0.670 143 V HN 0.540 nan 8.190 nan 0.000 0.461 144 A N -0.413 122.397 122.820 -0.016 0.000 1.897 144 A HA -0.203 4.118 4.320 0.002 0.000 0.215 144 A C 2.346 179.922 177.584 -0.014 0.000 1.181 144 A CA 1.595 53.639 52.037 0.013 0.000 0.620 144 A CB -0.448 18.596 19.000 0.073 0.000 0.821 144 A HN 0.525 nan 8.150 nan 0.000 0.443 145 E N 0.128 120.236 120.200 -0.154 0.000 2.077 145 E HA -0.174 4.177 4.350 0.002 0.000 0.193 145 E C 1.903 178.437 176.600 -0.110 0.000 0.989 145 E CA 1.352 57.588 56.400 -0.273 0.000 0.800 145 E CB -0.196 29.111 29.700 -0.655 0.000 0.746 145 E HN 0.678 nan 8.360 nan 0.000 0.452 146 I N 0.470 120.988 120.570 -0.087 0.000 2.315 146 I HA -0.218 3.953 4.170 0.002 0.000 0.248 146 I C 2.763 178.867 176.117 -0.021 0.000 1.117 146 I CA 0.805 62.078 61.300 -0.045 0.000 1.404 146 I CB -0.330 37.648 38.000 -0.036 0.000 1.071 146 I HN 0.096 nan 8.210 nan 0.000 0.419 147 S N 1.062 116.754 115.700 -0.015 0.000 2.348 147 S HA -0.219 4.252 4.470 0.002 0.000 0.221 147 S C 2.091 176.693 174.600 0.003 0.000 1.033 147 S CA 1.507 59.706 58.200 -0.002 0.000 1.010 147 S CB -0.094 63.105 63.200 -0.002 0.000 0.891 147 S HN 0.305 nan 8.310 nan 0.000 0.442 148 K N 0.619 121.025 120.400 0.010 0.000 2.063 148 K HA -0.090 4.231 4.320 0.002 0.000 0.208 148 K C 2.359 178.968 176.600 0.015 0.000 1.048 148 K CA 1.361 57.660 56.287 0.019 0.000 0.928 148 K CB -0.198 32.330 32.500 0.045 0.000 0.713 148 K HN 0.368 nan 8.250 nan 0.000 0.442 149 K N 0.865 121.270 120.400 0.009 0.000 2.063 149 K HA -0.135 4.186 4.320 0.002 0.000 0.208 149 K C 1.959 178.563 176.600 0.006 0.000 1.048 149 K CA 1.588 57.878 56.287 0.006 0.000 0.928 149 K CB -0.261 32.237 32.500 -0.004 0.000 0.713 149 K HN 0.254 nan 8.250 nan 0.000 0.442 150 I N -1.064 119.509 120.570 0.004 0.000 3.334 150 I HA 0.066 4.237 4.170 0.002 0.000 0.282 150 I C 0.990 177.114 176.117 0.012 0.000 1.313 150 I CA 0.580 61.884 61.300 0.007 0.000 1.396 150 I CB -0.570 37.434 38.000 0.006 0.000 1.054 150 I HN 0.261 nan 8.210 nan 0.000 0.495 151 G N 1.579 110.387 108.800 0.013 0.000 2.149 151 G HA2 -0.136 3.825 3.960 0.002 0.000 0.235 151 G HA3 -0.136 3.825 3.960 0.002 0.000 0.235 151 G C 0.174 175.088 174.900 0.024 0.000 1.018 151 G CA -0.022 45.089 45.100 0.017 0.000 0.728 151 G HN 0.792 nan 8.290 nan 0.000 0.508 152 A N -0.226 122.606 122.820 0.020 0.000 2.303 152 A HA 0.782 5.103 4.320 0.002 0.000 0.317 152 A C 0.691 178.281 177.584 0.010 0.000 1.149 152 A CA -0.575 51.479 52.037 0.028 0.000 0.822 152 A CB 0.915 19.928 19.000 0.021 0.000 1.131 152 A HN 1.073 nan 8.150 nan 0.000 0.493 153 L N 1.988 123.223 121.223 0.020 0.000 2.615 153 L HA 0.091 4.432 4.340 0.002 0.000 0.271 153 L C -0.166 176.647 176.870 -0.095 0.000 1.183 153 L CA 0.411 55.228 54.840 -0.038 0.000 0.933 153 L CB 0.320 42.357 42.059 -0.037 0.000 1.199 153 L HN 0.758 nan 8.230 nan 0.000 0.487 154 T N 4.616 119.117 114.554 -0.089 0.000 2.832 154 T HA 0.392 4.743 4.350 0.002 0.000 0.313 154 T C -0.107 174.515 174.700 -0.129 0.000 1.035 154 T CA -0.400 61.642 62.100 -0.096 0.000 0.950 154 T CB 0.987 69.838 68.868 -0.029 0.000 0.984 154 T HN 0.256 nan 8.240 nan 0.000 0.486 155 V N 2.334 122.105 119.914 -0.239 0.000 2.628 155 V HA 0.869 4.990 4.120 0.002 0.000 0.306 155 V C -0.021 176.015 176.094 -0.096 0.000 1.045 155 V CA -1.059 61.111 62.300 -0.217 0.000 0.905 155 V CB 1.767 33.336 31.823 -0.423 0.000 0.997 155 V HN 0.964 nan 8.190 nan 0.000 0.436 156 A N 3.674 126.498 122.820 0.006 0.000 2.343 156 A HA 0.835 5.156 4.320 0.002 0.000 0.316 156 A C -0.975 176.669 177.584 0.099 0.000 1.104 156 A CA -0.528 51.550 52.037 0.068 0.000 0.768 156 A CB 1.713 20.746 19.000 0.055 0.000 1.213 156 A HN 0.710 nan 8.150 nan 0.000 0.456 157 V N 4.051 124.043 119.914 0.129 0.000 2.284 157 V HA 0.492 4.613 4.120 0.002 0.000 0.274 157 V C 0.041 176.174 176.094 0.064 0.000 1.023 157 V CA -0.388 61.976 62.300 0.107 0.000 0.808 157 V CB 0.546 32.451 31.823 0.136 0.000 1.035 157 V HN 0.982 nan 8.190 nan 0.000 0.445 158 V N 1.800 121.737 119.914 0.038 0.000 3.046 158 V HA 0.963 5.084 4.120 0.002 0.000 0.316 158 V C 0.034 176.116 176.094 -0.019 0.000 1.104 158 V CA -0.528 61.781 62.300 0.014 0.000 1.006 158 V CB 2.221 34.053 31.823 0.015 0.000 1.058 158 V HN 0.757 nan 8.190 nan 0.000 0.440 159 T N 0.810 115.341 114.554 -0.039 0.000 2.855 159 T HA 0.736 5.087 4.350 0.002 0.000 0.281 159 T C -0.807 173.830 174.700 -0.105 0.000 1.007 159 T CA -0.625 61.423 62.100 -0.087 0.000 1.009 159 T CB 1.515 70.314 68.868 -0.116 0.000 0.983 159 T HN 0.655 nan 8.240 nan 0.000 0.455 160 L N 4.347 125.484 121.223 -0.143 0.000 2.334 160 L HA 0.535 4.876 4.340 0.002 0.000 0.277 160 L C -1.907 174.843 176.870 -0.199 0.000 1.075 160 L CA -2.296 52.460 54.840 -0.140 0.000 0.804 160 L CB 0.835 42.812 42.059 -0.136 0.000 1.174 160 L HN 0.584 nan 8.230 nan 0.000 0.438 161 P HA 0.032 nan 4.420 nan 0.000 0.270 161 P C -0.567 176.650 177.300 -0.138 0.000 1.223 161 P CA -0.152 62.876 63.100 -0.120 0.000 0.785 161 P CB 0.340 32.064 31.700 0.039 0.000 0.923 162 F N -0.315 119.646 119.950 0.018 0.000 2.450 162 F HA -0.020 4.508 4.527 0.002 0.000 0.339 162 F C 2.089 177.922 175.800 0.055 0.000 1.146 162 F CA -0.125 57.894 58.000 0.031 0.000 1.267 162 F CB -0.166 38.830 39.000 -0.007 0.000 1.178 162 F HN 0.114 nan 8.300 nan 0.000 0.585 163 V N 0.772 120.836 119.914 0.249 0.000 2.759 163 V HA -0.269 3.852 4.120 0.002 0.000 0.256 163 V C 1.690 177.863 176.094 0.131 0.000 1.080 163 V CA 1.809 64.191 62.300 0.137 0.000 1.101 163 V CB -1.227 30.645 31.823 0.082 0.000 0.698 163 V HN 0.902 nan 8.190 nan 0.000 0.477 164 M N -0.582 119.116 119.600 0.163 0.000 2.686 164 M HA 0.134 4.615 4.480 0.002 0.000 0.246 164 M C 1.464 177.856 176.300 0.154 0.000 1.096 164 M CA 1.528 56.896 55.300 0.112 0.000 1.076 164 M CB -0.685 31.953 32.600 0.065 0.000 1.504 164 M HN 0.355 nan 8.290 nan 0.000 0.524 165 E N 1.352 121.673 120.200 0.201 0.000 2.447 165 E HA 0.321 4.672 4.350 0.002 0.000 0.195 165 E C 0.599 177.274 176.600 0.125 0.000 1.028 165 E CA 0.281 56.803 56.400 0.204 0.000 0.876 165 E CB 0.486 30.348 29.700 0.269 0.000 0.885 165 E HN 0.733 nan 8.360 nan 0.000 0.500 166 G N 1.359 110.218 108.800 0.098 0.000 2.650 166 G HA2 -0.201 3.760 3.960 0.002 0.000 0.686 166 G HA3 -0.201 3.760 3.960 0.002 0.000 0.686 166 G C 0.005 174.937 174.900 0.054 0.000 1.205 166 G CA -0.469 44.671 45.100 0.066 0.000 0.781 166 G HN -0.015 nan 8.290 nan 0.000 0.648 167 K N 0.147 120.570 120.400 0.039 0.000 2.148 167 K HA -0.012 4.309 4.320 0.002 0.000 0.204 167 K C 2.603 179.220 176.600 0.029 0.000 1.050 167 K CA 1.534 57.839 56.287 0.030 0.000 0.942 167 K CB -0.109 32.405 32.500 0.023 0.000 0.724 167 K HN 0.371 nan 8.250 nan 0.000 0.446 168 V N 1.330 121.263 119.914 0.031 0.000 2.295 168 V HA -0.236 3.885 4.120 0.002 0.000 0.246 168 V C 2.330 178.443 176.094 0.031 0.000 1.049 168 V CA 1.637 63.954 62.300 0.029 0.000 1.024 168 V CB -0.461 31.378 31.823 0.028 0.000 0.648 168 V HN 0.281 nan 8.190 nan 0.000 0.447 169 R N -0.951 119.574 120.500 0.041 0.000 2.081 169 R HA -0.170 4.171 4.340 0.002 0.000 0.235 169 R C 2.298 178.619 176.300 0.035 0.000 1.131 169 R CA 1.961 58.088 56.100 0.045 0.000 0.960 169 R CB -0.381 29.960 30.300 0.070 0.000 0.856 169 R HN 0.426 nan 8.270 nan 0.000 0.436 170 M N 1.240 120.860 119.600 0.032 0.000 2.086 170 M HA -0.182 4.299 4.480 0.002 0.000 0.261 170 M C 2.022 178.323 176.300 0.002 0.000 1.067 170 M CA 1.791 57.099 55.300 0.012 0.000 1.116 170 M CB -0.188 32.419 32.600 0.012 0.000 1.348 170 M HN -0.135 nan 8.290 nan 0.000 0.407 171 K N -0.378 120.029 120.400 0.012 0.000 2.063 171 K HA -0.206 4.115 4.320 0.002 0.000 0.208 171 K C 1.731 178.341 176.600 0.016 0.000 1.048 171 K CA 2.140 58.435 56.287 0.013 0.000 0.928 171 K CB -0.330 32.181 32.500 0.019 0.000 0.713 171 K HN 0.614 nan 8.250 nan 0.000 0.442 172 N N -0.321 118.391 118.700 0.019 0.000 2.188 172 N HA -0.141 4.600 4.740 0.002 0.000 0.184 172 N C 1.754 177.275 175.510 0.018 0.000 1.018 172 N CA 0.743 53.806 53.050 0.022 0.000 0.858 172 N CB -0.085 38.417 38.487 0.024 0.000 0.989 172 N HN 0.246 nan 8.380 nan 0.000 0.426 173 A N 1.359 124.183 122.820 0.007 0.000 1.877 173 A HA -0.126 4.195 4.320 0.002 0.000 0.216 173 A C 2.127 179.697 177.584 -0.023 0.000 1.186 173 A CA 1.184 53.217 52.037 -0.008 0.000 0.620 173 A CB -0.321 18.666 19.000 -0.023 0.000 0.822 173 A HN 0.129 nan 8.150 nan 0.000 0.443 174 M N -0.153 119.425 119.600 -0.037 0.000 2.159 174 M HA -0.136 4.345 4.480 0.002 0.000 0.263 174 M C 1.868 178.186 176.300 0.031 0.000 1.063 174 M CA 1.412 56.678 55.300 -0.057 0.000 1.110 174 M CB -1.491 31.076 32.600 -0.055 0.000 1.374 174 M HN 0.536 nan 8.290 nan 0.000 0.411 175 E N -0.490 119.736 120.200 0.044 0.000 2.107 175 E HA -0.076 4.275 4.350 0.002 0.000 0.191 175 E C 2.132 178.776 176.600 0.072 0.000 0.982 175 E CA 1.014 57.454 56.400 0.068 0.000 0.809 175 E CB -0.240 29.490 29.700 0.050 0.000 0.756 175 E HN 0.602 nan 8.360 nan 0.000 0.459 176 G N 1.480 110.312 108.800 0.053 0.000 2.402 176 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 176 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 176 G C 1.557 176.503 174.900 0.076 0.000 1.162 176 G CA 0.314 45.448 45.100 0.057 0.000 0.777 176 G HN 0.130 nan 8.290 nan 0.000 0.539 177 L N 0.616 121.878 121.223 0.065 0.000 2.127 177 L HA 0.002 4.343 4.340 0.002 0.000 0.211 177 L C 2.589 179.599 176.870 0.233 0.000 1.089 177 L CA 2.299 57.194 54.840 0.092 0.000 0.757 177 L CB -0.376 41.660 42.059 -0.038 0.000 0.899 177 L HN 0.312 nan 8.230 nan 0.000 0.434 178 E N -0.252 120.100 120.200 0.254 0.000 2.028 178 E HA -0.195 4.156 4.350 0.002 0.000 0.191 178 E C 2.394 179.060 176.600 0.110 0.000 0.988 178 E CA 1.437 57.983 56.400 0.244 0.000 0.799 178 E CB -0.178 29.639 29.700 0.194 0.000 0.755 178 E HN 0.345 nan 8.360 nan 0.000 0.447 179 R N -0.399 120.159 120.500 0.097 0.000 2.127 179 R HA -0.134 4.207 4.340 0.002 0.000 0.238 179 R C 2.287 178.651 176.300 0.107 0.000 1.134 179 R CA 1.135 57.287 56.100 0.086 0.000 0.975 179 R CB -0.390 29.975 30.300 0.109 0.000 0.865 179 R HN 0.219 nan 8.270 nan 0.000 0.447 180 L N 1.425 122.718 121.223 0.117 0.000 2.027 180 L HA -0.140 4.201 4.340 0.002 0.000 0.206 180 L C 2.034 178.951 176.870 0.078 0.000 1.074 180 L CA 1.813 56.726 54.840 0.121 0.000 0.745 180 L CB -0.436 41.684 42.059 0.102 0.000 0.898 180 L HN -0.053 nan 8.230 nan 0.000 0.433 181 K N -1.007 119.435 120.400 0.071 0.000 2.442 181 K HA -0.200 4.121 4.320 0.002 0.000 0.199 181 K C 1.894 178.455 176.600 -0.065 0.000 1.044 181 K CA 1.229 57.532 56.287 0.027 0.000 0.941 181 K CB 0.053 32.576 32.500 0.040 0.000 0.759 181 K HN 0.549 nan 8.250 nan 0.000 0.472 182 Q N -1.144 118.570 119.800 -0.144 0.000 2.187 182 Q HA -0.076 4.265 4.340 0.002 0.000 0.199 182 Q C 0.883 176.609 176.000 -0.457 0.000 0.957 182 Q CA 0.801 56.400 55.803 -0.340 0.000 0.857 182 Q CB 0.273 28.701 28.738 -0.516 0.000 0.929 182 Q HN 0.495 nan 8.270 nan 0.000 0.453 183 H N -0.235 118.836 119.070 0.003 0.000 2.594 183 H HA 0.175 4.732 4.556 0.002 0.000 0.279 183 H C 0.358 175.681 175.328 -0.007 0.000 1.042 183 H CA 0.434 56.480 56.048 -0.002 0.000 1.177 183 H CB 0.496 30.260 29.762 0.002 0.000 1.524 183 H HN 0.160 nan 8.280 nan 0.000 0.537 184 T N -1.936 112.650 114.554 0.053 0.000 2.945 184 T HA 0.220 4.571 4.350 0.002 0.000 0.286 184 T C 0.735 175.432 174.700 -0.005 0.000 1.025 184 T CA -0.788 61.328 62.100 0.026 0.000 1.039 184 T CB 2.516 71.401 68.868 0.027 0.000 1.068 184 T HN -0.099 nan 8.240 nan 0.000 0.497 185 D N 0.319 120.705 120.400 -0.023 0.000 2.259 185 D HA 0.094 4.735 4.640 0.002 0.000 0.216 185 D C 0.689 176.970 176.300 -0.032 0.000 0.961 185 D CA 1.107 55.087 54.000 -0.035 0.000 0.878 185 D CB 0.446 41.214 40.800 -0.054 0.000 1.009 185 D HN 0.672 nan 8.370 nan 0.000 0.490 186 T N 0.231 114.765 114.554 -0.033 0.000 2.971 186 T HA 0.452 4.803 4.350 0.002 0.000 0.304 186 T C -1.841 172.862 174.700 0.004 0.000 1.038 186 T CA -0.764 61.328 62.100 -0.014 0.000 1.007 186 T CB 1.184 70.041 68.868 -0.019 0.000 1.055 186 T HN -0.110 nan 8.240 nan 0.000 0.451 187 L N 6.719 127.959 121.223 0.029 0.000 2.294 187 L HA 0.734 5.075 4.340 0.002 0.000 0.283 187 L C -1.104 175.800 176.870 0.056 0.000 1.015 187 L CA -0.448 54.421 54.840 0.049 0.000 0.831 187 L CB 1.192 43.294 42.059 0.071 0.000 1.217 187 L HN 0.500 nan 8.230 nan 0.000 0.420 188 V N 5.953 125.901 119.914 0.057 0.000 2.406 188 V HA 0.485 4.606 4.120 0.002 0.000 0.272 188 V C -0.098 176.018 176.094 0.036 0.000 1.043 188 V CA -0.552 61.780 62.300 0.053 0.000 0.915 188 V CB 1.411 33.276 31.823 0.071 0.000 0.988 188 V HN 0.522 nan 8.190 nan 0.000 0.466 189 V N 6.558 126.483 119.914 0.018 0.000 2.448 189 V HA 0.519 4.640 4.120 0.002 0.000 0.295 189 V C -0.220 175.856 176.094 -0.030 0.000 1.025 189 V CA -0.453 61.838 62.300 -0.015 0.000 0.859 189 V CB 1.852 33.651 31.823 -0.040 0.000 0.988 189 V HN 0.687 nan 8.190 nan 0.000 0.431 190 I N 6.672 127.213 120.570 -0.048 0.000 2.354 190 I HA 0.376 4.547 4.170 0.002 0.000 0.286 190 I C -2.562 173.490 176.117 -0.107 0.000 1.007 190 I CA -2.027 59.234 61.300 -0.065 0.000 1.167 190 I CB 2.314 40.276 38.000 -0.063 0.000 1.320 190 I HN 0.422 nan 8.210 nan 0.000 0.458 191 P HA 0.246 nan 4.420 nan 0.000 0.279 191 P C -0.005 177.187 177.300 -0.179 0.000 1.318 191 P CA -0.169 62.855 63.100 -0.127 0.000 0.819 191 P CB 0.383 32.036 31.700 -0.079 0.000 0.927 192 N N 2.013 120.515 118.700 -0.330 0.000 2.223 192 N HA -0.227 4.514 4.740 0.002 0.000 0.185 192 N C 1.544 176.854 175.510 -0.334 0.000 1.016 192 N CA 0.602 53.305 53.050 -0.578 0.000 0.863 192 N CB -0.010 37.670 38.487 -1.345 0.000 0.983 192 N HN 0.433 nan 8.380 nan 0.000 0.429 193 E N 1.672 121.808 120.200 -0.108 0.000 2.118 193 E HA -0.172 4.179 4.350 0.002 0.000 0.195 193 E C 1.293 178.034 176.600 0.234 0.000 0.992 193 E CA 1.297 57.834 56.400 0.229 0.000 0.804 193 E CB 0.115 29.910 29.700 0.159 0.000 0.741 193 E HN 0.095 nan 8.360 nan 0.000 0.458 194 K N -0.083 120.361 120.400 0.073 0.000 2.362 194 K HA -0.068 4.253 4.320 0.002 0.000 0.200 194 K C 1.752 178.378 176.600 0.045 0.000 1.046 194 K CA 0.265 56.592 56.287 0.067 0.000 0.952 194 K CB -0.318 32.191 32.500 0.015 0.000 0.753 194 K HN 0.195 nan 8.250 nan 0.000 0.466 195 L N 0.060 121.267 121.223 -0.026 0.000 2.263 195 L HA -0.127 4.214 4.340 0.002 0.000 0.216 195 L C 1.715 178.498 176.870 -0.145 0.000 1.111 195 L CA 1.372 56.145 54.840 -0.112 0.000 0.773 195 L CB -0.746 41.215 42.059 -0.162 0.000 0.906 195 L HN 0.029 nan 8.230 nan 0.000 0.439 196 F N -0.591 119.391 119.950 0.055 0.000 2.558 196 F HA -0.055 4.473 4.527 0.002 0.000 0.298 196 F C 2.257 178.063 175.800 0.010 0.000 1.119 196 F CA 0.630 58.645 58.000 0.025 0.000 1.451 196 F CB -0.269 38.745 39.000 0.024 0.000 1.091 196 F HN 0.206 nan 8.300 nan 0.000 0.563 197 E N -0.333 119.966 120.200 0.165 0.000 2.442 197 E HA 0.036 4.387 4.350 0.002 0.000 0.195 197 E C 2.007 178.641 176.600 0.056 0.000 1.030 197 E CA 0.333 56.791 56.400 0.098 0.000 0.869 197 E CB 0.111 29.854 29.700 0.072 0.000 0.857 197 E HN 0.427 nan 8.360 nan 0.000 0.505 198 I N 0.017 120.610 120.570 0.038 0.000 3.035 198 I HA -0.017 4.154 4.170 0.002 0.000 0.271 198 I C 0.815 176.941 176.117 0.014 0.000 1.190 198 I CA 0.362 61.669 61.300 0.013 0.000 1.472 198 I CB 1.036 39.030 38.000 -0.009 0.000 1.116 198 I HN -0.125 nan 8.210 nan 0.000 0.443 199 V N 2.112 122.040 119.914 0.023 0.000 2.564 199 V HA 0.291 4.412 4.120 0.002 0.000 0.259 199 V C -2.062 174.089 176.094 0.094 0.000 0.936 199 V CA -1.417 60.900 62.300 0.029 0.000 0.867 199 V CB 1.057 32.872 31.823 -0.013 0.000 1.076 199 V HN -0.073 nan 8.190 nan 0.000 0.476 200 P HA -0.109 nan 4.420 nan 0.000 0.216 200 P C 0.629 178.004 177.300 0.124 0.000 1.157 200 P CA 1.642 64.816 63.100 0.123 0.000 0.880 200 P CB 0.102 31.841 31.700 0.064 0.000 0.791 201 N N -1.458 117.292 118.700 0.083 0.000 2.378 201 N HA 0.157 4.898 4.740 0.002 0.000 0.243 201 N C 0.173 175.731 175.510 0.080 0.000 1.137 201 N CA -0.163 52.926 53.050 0.066 0.000 0.862 201 N CB -0.686 37.821 38.487 0.033 0.000 1.116 201 N HN 0.180 nan 8.380 nan 0.000 0.499 202 M N 1.154 120.834 119.600 0.132 0.000 2.238 202 M HA 0.250 4.731 4.480 0.002 0.000 0.350 202 M C -2.321 174.051 176.300 0.120 0.000 1.321 202 M CA -1.183 54.170 55.300 0.090 0.000 1.097 202 M CB 0.625 33.237 32.600 0.019 0.000 1.713 202 M HN -0.096 nan 8.290 nan 0.000 0.455 203 P HA 0.012 nan 4.420 nan 0.000 0.271 203 P C 0.442 177.760 177.300 0.031 0.000 1.226 203 P CA -0.493 62.630 63.100 0.039 0.000 0.765 203 P CB 0.511 32.221 31.700 0.017 0.000 0.835 204 L N 3.976 125.225 121.223 0.044 0.000 2.081 204 L HA -0.215 4.126 4.340 0.002 0.000 0.212 204 L C 2.031 178.892 176.870 -0.015 0.000 1.080 204 L CA 2.145 56.991 54.840 0.010 0.000 0.754 204 L CB -1.428 40.637 42.059 0.011 0.000 0.893 204 L HN 0.526 nan 8.230 nan 0.000 0.433 205 K N -1.173 119.240 120.400 0.022 0.000 2.519 205 K HA -0.153 4.168 4.320 0.002 0.000 0.196 205 K C 1.567 178.199 176.600 0.055 0.000 1.041 205 K CA 0.966 57.284 56.287 0.052 0.000 0.954 205 K CB -0.125 32.397 32.500 0.037 0.000 0.774 205 K HN 0.168 nan 8.250 nan 0.000 0.480 206 L N 0.198 121.422 121.223 0.002 0.000 2.638 206 L HA 0.312 4.653 4.340 0.002 0.000 0.232 206 L C 2.169 178.989 176.870 -0.083 0.000 1.099 206 L CA 0.607 55.440 54.840 -0.011 0.000 0.883 206 L CB 0.251 42.298 42.059 -0.021 0.000 1.136 206 L HN 0.235 nan 8.230 nan 0.000 0.492 207 A N -0.020 122.646 122.820 -0.258 0.000 1.915 207 A HA -0.282 4.039 4.320 0.002 0.000 0.220 207 A C 2.073 179.464 177.584 -0.322 0.000 1.198 207 A CA 2.325 54.002 52.037 -0.600 0.000 0.647 207 A CB -0.978 17.195 19.000 -1.377 0.000 0.825 207 A HN 0.346 nan 8.150 nan 0.000 0.456 208 F N -0.187 119.751 119.950 -0.020 0.000 2.186 208 F HA -0.071 4.458 4.527 0.002 0.000 0.299 208 F C 2.384 178.229 175.800 0.076 0.000 1.090 208 F CA 1.423 59.510 58.000 0.145 0.000 1.307 208 F CB -0.161 38.902 39.000 0.105 0.000 1.019 208 F HN 0.035 nan 8.300 nan 0.000 0.489 209 K N 0.354 120.863 120.400 0.182 0.000 2.057 209 K HA -0.089 4.232 4.320 0.002 0.000 0.207 209 K C 2.230 178.864 176.600 0.057 0.000 1.049 209 K CA 1.056 57.402 56.287 0.099 0.000 0.931 209 K CB -0.841 31.694 32.500 0.059 0.000 0.714 209 K HN 0.174 nan 8.250 nan 0.000 0.440 210 V N 1.379 121.307 119.914 0.024 0.000 2.427 210 V HA -0.194 3.927 4.120 0.002 0.000 0.248 210 V C 2.451 178.552 176.094 0.010 0.000 1.051 210 V CA 1.763 64.058 62.300 -0.008 0.000 1.048 210 V CB -0.692 31.092 31.823 -0.064 0.000 0.666 210 V HN 0.264 nan 8.190 nan 0.000 0.456 211 A N -0.137 122.718 122.820 0.057 0.000 1.902 211 A HA -0.268 4.053 4.320 0.002 0.000 0.217 211 A C 2.006 179.613 177.584 0.038 0.000 1.181 211 A CA 2.104 54.165 52.037 0.040 0.000 0.623 211 A CB -0.623 18.434 19.000 0.094 0.000 0.818 211 A HN 0.516 nan 8.150 nan 0.000 0.443 212 D N -0.690 119.754 120.400 0.074 0.000 2.117 212 D HA -0.119 4.522 4.640 0.002 0.000 0.197 212 D C 1.960 178.274 176.300 0.022 0.000 0.987 212 D CA 1.490 55.523 54.000 0.054 0.000 0.829 212 D CB -0.246 40.593 40.800 0.065 0.000 0.961 212 D HN 0.434 nan 8.370 nan 0.000 0.460 213 E N 0.138 120.347 120.200 0.016 0.000 2.058 213 E HA -0.111 4.240 4.350 0.002 0.000 0.194 213 E C 2.151 178.744 176.600 -0.011 0.000 0.997 213 E CA 0.475 56.875 56.400 -0.001 0.000 0.801 213 E CB -0.250 29.447 29.700 -0.005 0.000 0.746 213 E HN 0.058 nan 8.360 nan 0.000 0.450 214 V N 0.654 120.559 119.914 -0.016 0.000 2.358 214 V HA -0.198 3.923 4.120 0.002 0.000 0.246 214 V C 2.430 178.511 176.094 -0.021 0.000 1.047 214 V CA 1.438 63.723 62.300 -0.025 0.000 1.035 214 V CB -0.412 31.389 31.823 -0.037 0.000 0.658 214 V HN 0.317 nan 8.190 nan 0.000 0.452 215 L N -0.605 120.609 121.223 -0.016 0.000 2.027 215 L HA -0.162 4.179 4.340 0.002 0.000 0.206 215 L C 2.367 179.229 176.870 -0.012 0.000 1.074 215 L CA 1.854 56.688 54.840 -0.010 0.000 0.745 215 L CB -0.207 41.852 42.059 -0.001 0.000 0.898 215 L HN 0.267 nan 8.230 nan 0.000 0.433 216 I N -0.061 120.501 120.570 -0.012 0.000 2.127 216 I HA -0.376 3.795 4.170 0.002 0.000 0.241 216 I C 2.269 178.367 176.117 -0.032 0.000 1.075 216 I CA 1.443 62.731 61.300 -0.020 0.000 1.334 216 I CB -0.559 37.433 38.000 -0.014 0.000 1.040 216 I HN 0.398 nan 8.210 nan 0.000 0.405 217 N N 0.864 119.546 118.700 -0.030 0.000 2.120 217 N HA -0.153 4.588 4.740 0.002 0.000 0.188 217 N C 1.891 177.377 175.510 -0.040 0.000 1.024 217 N CA 1.680 54.706 53.050 -0.040 0.000 0.852 217 N CB -0.162 38.303 38.487 -0.037 0.000 1.003 217 N HN 0.378 nan 8.380 nan 0.000 0.424 218 A N 0.947 123.751 122.820 -0.027 0.000 1.855 218 A HA -0.073 4.248 4.320 0.002 0.000 0.215 218 A C 2.571 180.142 177.584 -0.022 0.000 1.191 218 A CA 1.304 53.333 52.037 -0.013 0.000 0.613 218 A CB -0.910 18.091 19.000 0.000 0.000 0.829 218 A HN 0.090 nan 8.150 nan 0.000 0.442 219 V N 0.373 120.264 119.914 -0.039 0.000 2.332 219 V HA -0.287 3.834 4.120 0.002 0.000 0.248 219 V C 2.577 178.572 176.094 -0.165 0.000 1.055 219 V CA 2.479 64.718 62.300 -0.101 0.000 1.038 219 V CB -0.673 31.100 31.823 -0.083 0.000 0.651 219 V HN 0.673 nan 8.190 nan 0.000 0.450 220 K N 0.041 120.377 120.400 -0.106 0.000 2.026 220 K HA -0.151 4.170 4.320 0.002 0.000 0.208 220 K C 2.199 178.761 176.600 -0.063 0.000 1.048 220 K CA 1.664 57.894 56.287 -0.095 0.000 0.929 220 K CB -0.660 31.801 32.500 -0.066 0.000 0.713 220 K HN 0.490 nan 8.250 nan 0.000 0.439 221 G N 1.527 110.298 108.800 -0.047 0.000 2.446 221 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 221 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 221 G C 1.524 176.513 174.900 0.149 0.000 1.168 221 G CA 0.779 45.878 45.100 -0.002 0.000 0.771 221 G HN 0.239 nan 8.290 nan 0.000 0.551 222 L N 0.015 121.273 121.223 0.057 0.000 2.017 222 L HA -0.107 4.234 4.340 0.002 0.000 0.208 222 L C 3.091 179.971 176.870 0.016 0.000 1.073 222 L CA 0.789 55.681 54.840 0.086 0.000 0.745 222 L CB -0.334 41.788 42.059 0.105 0.000 0.894 222 L HN 0.135 nan 8.230 nan 0.000 0.432 223 V N -0.167 119.618 119.914 -0.215 0.000 2.255 223 V HA -0.302 3.819 4.120 0.002 0.000 0.247 223 V C 2.350 178.414 176.094 -0.049 0.000 1.051 223 V CA 1.984 64.118 62.300 -0.275 0.000 1.018 223 V CB -0.566 30.994 31.823 -0.438 0.000 0.641 223 V HN 0.485 nan 8.190 nan 0.000 0.445 224 E N -0.118 120.086 120.200 0.007 0.000 2.204 224 E HA -0.240 4.111 4.350 0.002 0.000 0.195 224 E C 2.137 178.771 176.600 0.056 0.000 0.990 224 E CA 1.208 57.651 56.400 0.071 0.000 0.821 224 E CB -0.296 29.484 29.700 0.134 0.000 0.750 224 E HN 0.454 nan 8.360 nan 0.000 0.477 225 L N 1.166 122.410 121.223 0.034 0.000 2.081 225 L HA -0.194 4.147 4.340 0.002 0.000 0.212 225 L C 1.962 178.745 176.870 -0.145 0.000 1.080 225 L CA 1.654 56.311 54.840 -0.305 0.000 0.754 225 L CB -0.149 41.824 42.059 -0.143 0.000 0.893 225 L HN 0.077 nan 8.230 nan 0.000 0.433 226 I N -1.558 119.007 120.570 -0.009 0.000 2.703 226 I HA -0.113 4.058 4.170 0.002 0.000 0.259 226 I C 2.102 178.233 176.117 0.024 0.000 1.151 226 I CA 1.207 62.536 61.300 0.048 0.000 1.470 226 I CB -0.462 37.640 38.000 0.170 0.000 1.112 226 I HN 0.448 nan 8.210 nan 0.000 0.437 227 T N -2.005 112.554 114.554 0.008 0.000 3.034 227 T HA 0.039 4.390 4.350 0.002 0.000 0.248 227 T C 0.963 175.654 174.700 -0.016 0.000 1.040 227 T CA -0.163 61.932 62.100 -0.008 0.000 1.107 227 T CB 0.016 68.879 68.868 -0.008 0.000 0.932 227 T HN 0.015 nan 8.240 nan 0.000 0.474 228 K N 2.291 122.686 120.400 -0.009 0.000 2.297 228 K HA 0.127 4.448 4.320 0.002 0.000 0.286 228 K C -0.884 175.707 176.600 -0.015 0.000 1.053 228 K CA -0.552 55.736 56.287 0.000 0.000 0.940 228 K CB 0.343 32.866 32.500 0.038 0.000 1.019 228 K HN 0.120 nan 8.250 nan 0.000 0.475 229 D N 2.808 123.200 120.400 -0.013 0.000 2.493 229 D HA 0.059 4.700 4.640 0.002 0.000 0.240 229 D C 0.226 176.520 176.300 -0.011 0.000 1.142 229 D CA 0.735 54.724 54.000 -0.019 0.000 0.872 229 D CB 1.348 42.140 40.800 -0.013 0.000 1.173 229 D HN 0.770 nan 8.370 nan 0.000 0.467 230 G N 0.572 109.356 108.800 -0.027 0.000 3.135 230 G HA2 0.379 4.340 3.960 0.002 0.000 0.278 230 G HA3 0.379 4.340 3.960 0.002 0.000 0.278 230 G C 0.736 175.626 174.900 -0.016 0.000 1.302 230 G CA -0.648 44.445 45.100 -0.012 0.000 0.880 230 G HN 0.403 nan 8.290 nan 0.000 0.574 231 L N -0.433 120.792 121.223 0.002 0.000 2.552 231 L HA 0.435 4.776 4.340 0.002 0.000 0.227 231 L C 0.743 177.597 176.870 -0.028 0.000 1.146 231 L CA 0.696 55.541 54.840 0.010 0.000 0.858 231 L CB -0.250 41.841 42.059 0.054 0.000 0.969 231 L HN 0.231 nan 8.230 nan 0.000 0.451 232 I N -1.132 119.381 120.570 -0.095 0.000 2.913 232 I HA 0.207 4.378 4.170 0.002 0.000 0.302 232 I C -0.710 175.266 176.117 -0.234 0.000 1.246 232 I CA -0.770 60.416 61.300 -0.192 0.000 1.010 232 I CB 2.580 40.363 38.000 -0.362 0.000 1.259 232 I HN -0.156 nan 8.210 nan 0.000 0.434 233 N N 3.957 122.523 118.700 -0.224 0.000 2.417 233 N HA 0.130 4.871 4.740 0.002 0.000 0.272 233 N C -1.006 174.359 175.510 -0.242 0.000 1.304 233 N CA 0.333 53.269 53.050 -0.189 0.000 0.906 233 N CB 0.610 39.008 38.487 -0.149 0.000 1.135 233 N HN 0.325 nan 8.380 nan 0.000 0.483 234 V N 4.390 124.193 119.914 -0.185 0.000 2.293 234 V HA 0.291 4.412 4.120 0.002 0.000 0.275 234 V C -1.038 175.012 176.094 -0.074 0.000 1.021 234 V CA -0.852 61.345 62.300 -0.171 0.000 0.815 234 V CB 0.709 32.430 31.823 -0.170 0.000 1.025 234 V HN 0.605 nan 8.190 nan 0.000 0.448 235 D N 5.374 125.737 120.400 -0.063 0.000 2.264 235 D HA 0.118 4.759 4.640 0.002 0.000 0.250 235 D C 0.567 176.896 176.300 0.049 0.000 1.113 235 D CA -0.120 53.881 54.000 0.001 0.000 0.871 235 D CB 1.668 42.457 40.800 -0.020 0.000 1.167 235 D HN 0.562 nan 8.370 nan 0.000 0.447 236 F N 2.488 122.410 119.950 -0.046 0.000 2.250 236 F HA -0.165 4.363 4.527 0.002 0.000 0.301 236 F C 2.092 177.877 175.800 -0.026 0.000 1.077 236 F CA 1.146 59.128 58.000 -0.030 0.000 1.348 236 F CB -0.041 38.942 39.000 -0.028 0.000 1.040 236 F HN 0.460 nan 8.300 nan 0.000 0.509 237 A N -0.441 122.348 122.820 -0.053 0.000 2.019 237 A HA -0.167 4.154 4.320 0.002 0.000 0.219 237 A C 1.992 179.482 177.584 -0.157 0.000 1.164 237 A CA 1.907 53.874 52.037 -0.117 0.000 0.644 237 A CB -0.704 18.277 19.000 -0.031 0.000 0.805 237 A HN 0.384 nan 8.150 nan 0.000 0.449 238 D N -0.495 119.830 120.400 -0.124 0.000 2.162 238 D HA -0.038 4.603 4.640 0.002 0.000 0.203 238 D C 2.112 178.331 176.300 -0.134 0.000 0.967 238 D CA 1.135 55.074 54.000 -0.102 0.000 0.840 238 D CB -0.278 40.481 40.800 -0.067 0.000 0.972 238 D HN 0.205 nan 8.370 nan 0.000 0.482 239 V N 1.291 121.094 119.914 -0.185 0.000 2.295 239 V HA -0.233 3.888 4.120 0.002 0.000 0.246 239 V C 2.476 178.400 176.094 -0.285 0.000 1.049 239 V CA 1.495 63.679 62.300 -0.194 0.000 1.024 239 V CB -0.360 31.351 31.823 -0.187 0.000 0.648 239 V HN 0.139 nan 8.190 nan 0.000 0.447 240 K N -0.284 119.829 120.400 -0.479 0.000 2.063 240 K HA -0.211 4.110 4.320 0.002 0.000 0.208 240 K C 2.244 178.715 176.600 -0.215 0.000 1.048 240 K CA 1.564 57.602 56.287 -0.413 0.000 0.928 240 K CB -0.332 31.889 32.500 -0.465 0.000 0.713 240 K HN 0.485 nan 8.250 nan 0.000 0.442 241 A N 0.355 123.073 122.820 -0.170 0.000 1.877 241 A HA -0.119 4.202 4.320 0.002 0.000 0.216 241 A C 2.218 179.757 177.584 -0.075 0.000 1.186 241 A CA 1.587 53.564 52.037 -0.100 0.000 0.620 241 A CB -0.519 18.435 19.000 -0.076 0.000 0.822 241 A HN 0.131 nan 8.150 nan 0.000 0.443 242 V N -0.173 119.698 119.914 -0.070 0.000 2.488 242 V HA -0.190 3.931 4.120 0.002 0.000 0.246 242 V C 2.585 178.653 176.094 -0.042 0.000 1.046 242 V CA 1.699 63.975 62.300 -0.040 0.000 1.053 242 V CB -0.597 31.216 31.823 -0.016 0.000 0.679 242 V HN 0.476 nan 8.190 nan 0.000 0.458 243 M N -0.311 119.249 119.600 -0.068 0.000 2.288 243 M HA -0.044 4.437 4.480 0.002 0.000 0.266 243 M C 2.091 178.348 176.300 -0.072 0.000 1.072 243 M CA 1.020 56.279 55.300 -0.068 0.000 1.132 243 M CB -1.417 31.125 32.600 -0.098 0.000 1.386 243 M HN 0.380 nan 8.290 nan 0.000 0.432 244 N N 1.809 120.458 118.700 -0.084 0.000 2.091 244 N HA -0.179 4.562 4.740 0.002 0.000 0.193 244 N C 0.341 175.821 175.510 -0.049 0.000 1.021 244 N CA 1.386 54.394 53.050 -0.071 0.000 0.862 244 N CB -0.160 38.283 38.487 -0.074 0.000 1.018 244 N HN 0.506 nan 8.380 nan 0.000 0.429 245 N N -1.090 117.586 118.700 -0.041 0.000 2.291 245 N HA 0.183 4.924 4.740 0.002 0.000 0.244 245 N C -0.005 175.490 175.510 -0.024 0.000 1.216 245 N CA -0.207 52.824 53.050 -0.031 0.000 0.879 245 N CB 1.147 39.617 38.487 -0.029 0.000 1.167 245 N HN -0.008 nan 8.380 nan 0.000 0.515 246 G N 0.185 108.971 108.800 -0.022 0.000 2.367 246 G HA2 0.341 4.302 3.960 0.002 0.000 0.282 246 G HA3 0.341 4.302 3.960 0.002 0.000 0.282 246 G C 0.977 175.874 174.900 -0.004 0.000 1.140 246 G CA -0.235 44.859 45.100 -0.009 0.000 1.088 246 G HN 0.222 nan 8.290 nan 0.000 0.431 247 G N 2.406 111.205 108.800 -0.002 0.000 2.620 247 G HA2 0.047 4.008 3.960 0.002 0.000 0.180 247 G HA3 0.047 4.008 3.960 0.002 0.000 0.180 247 G C 0.434 175.348 174.900 0.025 0.000 1.545 247 G CA -0.024 45.077 45.100 0.000 0.000 0.866 247 G HN 0.563 nan 8.290 nan 0.000 0.432 248 L N 0.909 122.159 121.223 0.045 0.000 2.334 248 L HA 0.690 5.031 4.340 0.002 0.000 0.277 248 L C -0.036 176.869 176.870 0.058 0.000 1.075 248 L CA -0.318 54.570 54.840 0.080 0.000 0.804 248 L CB 0.851 42.993 42.059 0.138 0.000 1.174 248 L HN 0.521 nan 8.230 nan 0.000 0.438 249 A N 5.983 128.836 122.820 0.055 0.000 2.498 249 A HA 0.859 5.180 4.320 0.002 0.000 0.298 249 A C -0.969 176.638 177.584 0.039 0.000 1.075 249 A CA -0.665 51.398 52.037 0.044 0.000 0.714 249 A CB 1.976 21.002 19.000 0.043 0.000 1.299 249 A HN 0.769 nan 8.150 nan 0.000 0.407 250 M N 1.328 120.947 119.600 0.033 0.000 2.658 250 M HA 0.594 5.075 4.480 0.002 0.000 0.295 250 M C -0.613 175.701 176.300 0.024 0.000 1.248 250 M CA -0.579 54.734 55.300 0.022 0.000 0.843 250 M CB 2.252 34.861 32.600 0.015 0.000 1.749 250 M HN 0.791 nan 8.290 nan 0.000 0.464 251 I N -1.507 119.073 120.570 0.017 0.000 2.910 251 I HA 1.056 5.227 4.170 0.002 0.000 0.310 251 I C -0.527 175.596 176.117 0.010 0.000 1.043 251 I CA -0.703 60.609 61.300 0.019 0.000 1.053 251 I CB 2.365 40.377 38.000 0.020 0.000 1.242 251 I HN 0.664 nan 8.210 nan 0.000 0.452 252 G N 4.377 113.185 108.800 0.013 0.000 2.719 252 G HA2 0.706 4.667 3.960 0.002 0.000 0.298 252 G HA3 0.706 4.667 3.960 0.002 0.000 0.298 252 G C -1.328 173.576 174.900 0.005 0.000 1.433 252 G CA -0.624 44.480 45.100 0.007 0.000 1.034 252 G HN 0.635 nan 8.290 nan 0.000 0.517 253 I N 0.927 121.496 120.570 -0.002 0.000 2.689 253 I HA 0.828 4.999 4.170 0.002 0.000 0.299 253 I C 0.407 176.519 176.117 -0.008 0.000 1.059 253 I CA -0.893 60.403 61.300 -0.007 0.000 1.055 253 I CB 2.721 40.712 38.000 -0.015 0.000 1.243 253 I HN 0.716 nan 8.210 nan 0.000 0.425 254 G N 3.455 112.250 108.800 -0.009 0.000 2.677 254 G HA2 0.730 4.691 3.960 0.002 0.000 0.291 254 G HA3 0.730 4.691 3.960 0.002 0.000 0.291 254 G C -1.962 172.932 174.900 -0.011 0.000 1.435 254 G CA -0.475 44.620 45.100 -0.008 0.000 0.826 254 G HN 0.715 nan 8.290 nan 0.000 0.491 255 E N -1.290 118.904 120.200 -0.009 0.000 2.407 255 E HA 0.708 5.059 4.350 0.002 0.000 0.279 255 E C -1.484 175.112 176.600 -0.007 0.000 1.012 255 E CA -1.009 55.385 56.400 -0.009 0.000 0.800 255 E CB 1.917 31.609 29.700 -0.013 0.000 1.276 255 E HN 0.574 nan 8.360 nan 0.000 0.452 256 S N -0.455 115.242 115.700 -0.005 0.000 2.579 256 S HA 0.291 4.762 4.470 0.002 0.000 0.272 256 S C -1.093 173.506 174.600 -0.003 0.000 1.141 256 S CA -0.440 57.757 58.200 -0.004 0.000 0.843 256 S CB 1.947 65.145 63.200 -0.003 0.000 1.122 256 S HN 0.700 nan 8.310 nan 0.000 0.468 257 D N 0.876 121.275 120.400 -0.002 0.000 2.457 257 D HA 0.137 4.778 4.640 0.002 0.000 0.254 257 D C 0.770 177.070 176.300 -0.001 0.000 1.097 257 D CA 0.439 54.438 54.000 -0.001 0.000 0.870 257 D CB 0.509 41.307 40.800 -0.002 0.000 1.253 257 D HN 0.604 nan 8.370 nan 0.000 0.500 258 S N 0.509 116.208 115.700 -0.001 0.000 2.580 258 S HA 0.020 4.491 4.470 0.002 0.000 0.261 258 S C 0.789 175.389 174.600 -0.001 0.000 1.366 258 S CA -0.136 58.063 58.200 -0.001 0.000 0.996 258 S CB 0.827 64.026 63.200 -0.002 0.000 0.902 258 S HN -0.044 nan 8.310 nan 0.000 0.566 259 E N 0.499 120.699 120.200 -0.000 0.000 2.441 259 E HA 0.141 4.492 4.350 0.002 0.000 0.210 259 E C -0.117 176.482 176.600 -0.001 0.000 1.306 259 E CA 0.338 56.738 56.400 -0.000 0.000 1.307 259 E CB -0.534 29.166 29.700 0.000 0.000 1.297 259 E HN 0.634 nan 8.360 nan 0.000 0.440 260 K N -0.078 120.321 120.400 -0.002 0.000 3.360 260 K HA 0.147 4.468 4.320 0.002 0.000 0.179 260 K C 0.866 177.464 176.600 -0.004 0.000 1.034 260 K CA -0.122 56.163 56.287 -0.004 0.000 0.938 260 K CB 0.318 32.815 32.500 -0.005 0.000 0.696 260 K HN -0.069 nan 8.250 nan 0.000 0.437 261 R N 0.028 120.527 120.500 -0.002 0.000 2.122 261 R HA -0.203 4.138 4.340 0.002 0.000 0.236 261 R C 2.036 178.335 176.300 -0.002 0.000 1.129 261 R CA 2.011 58.110 56.100 -0.001 0.000 0.925 261 R CB -0.582 29.720 30.300 0.002 0.000 0.850 261 R HN 0.294 nan 8.270 nan 0.000 0.431 262 A N 1.862 124.681 122.820 -0.002 0.000 1.884 262 A HA -0.305 4.017 4.320 0.002 0.000 0.219 262 A C 2.201 179.777 177.584 -0.012 0.000 1.197 262 A CA 2.196 54.229 52.037 -0.006 0.000 0.637 262 A CB -0.534 18.460 19.000 -0.009 0.000 0.827 262 A HN 0.234 nan 8.150 nan 0.000 0.450 263 K N 0.093 120.484 120.400 -0.014 0.000 2.057 263 K HA -0.127 4.194 4.320 0.002 0.000 0.207 263 K C 1.840 178.433 176.600 -0.012 0.000 1.049 263 K CA 2.114 58.391 56.287 -0.016 0.000 0.931 263 K CB -0.364 32.127 32.500 -0.015 0.000 0.714 263 K HN 0.625 nan 8.250 nan 0.000 0.440 264 E N -0.698 119.497 120.200 -0.009 0.000 2.208 264 E HA -0.061 4.290 4.350 0.002 0.000 0.193 264 E C 1.808 178.405 176.600 -0.006 0.000 0.988 264 E CA 0.730 57.126 56.400 -0.007 0.000 0.828 264 E CB -0.023 29.674 29.700 -0.005 0.000 0.763 264 E HN 0.446 nan 8.360 nan 0.000 0.478 265 A N 1.006 123.822 122.820 -0.006 0.000 1.898 265 A HA -0.129 4.192 4.320 0.002 0.000 0.216 265 A C 2.488 180.069 177.584 -0.005 0.000 1.181 265 A CA 1.171 53.205 52.037 -0.005 0.000 0.620 265 A CB -0.583 18.415 19.000 -0.003 0.000 0.819 265 A HN 0.136 nan 8.150 nan 0.000 0.442 266 V N -0.283 119.626 119.914 -0.009 0.000 2.295 266 V HA -0.243 3.878 4.120 0.002 0.000 0.246 266 V C 2.573 178.662 176.094 -0.009 0.000 1.049 266 V CA 2.285 64.578 62.300 -0.011 0.000 1.024 266 V CB -1.478 30.333 31.823 -0.020 0.000 0.648 266 V HN 0.474 nan 8.190 nan 0.000 0.447 267 S N 0.084 115.779 115.700 -0.009 0.000 2.365 267 S HA -0.287 4.184 4.470 0.002 0.000 0.221 267 S C 2.007 176.604 174.600 -0.004 0.000 1.037 267 S CA 2.422 60.618 58.200 -0.007 0.000 1.060 267 S CB -0.510 62.686 63.200 -0.007 0.000 0.974 267 S HN 0.479 nan 8.310 nan 0.000 0.427 268 M N 1.003 120.600 119.600 -0.004 0.000 2.073 268 M HA -0.234 4.247 4.480 0.002 0.000 0.258 268 M C 2.539 178.838 176.300 -0.002 0.000 1.070 268 M CA 1.807 57.105 55.300 -0.003 0.000 1.103 268 M CB -0.727 31.870 32.600 -0.004 0.000 1.321 268 M HN 0.451 nan 8.290 nan 0.000 0.405 269 A N 0.201 123.020 122.820 -0.002 0.000 1.892 269 A HA -0.199 4.122 4.320 0.002 0.000 0.218 269 A C 2.017 179.603 177.584 0.002 0.000 1.188 269 A CA 1.726 53.764 52.037 0.001 0.000 0.631 269 A CB -1.008 17.994 19.000 0.004 0.000 0.822 269 A HN 0.518 nan 8.150 nan 0.000 0.447 270 L N -1.209 120.014 121.223 0.000 0.000 2.240 270 L HA -0.088 4.253 4.340 0.002 0.000 0.211 270 L C 1.402 178.273 176.870 0.001 0.000 1.106 270 L CA 1.205 56.045 54.840 0.001 0.000 0.793 270 L CB -0.342 41.716 42.059 -0.003 0.000 0.927 270 L HN 0.457 nan 8.230 nan 0.000 0.446 271 N N -1.204 117.496 118.700 0.001 0.000 2.268 271 N HA -0.003 4.738 4.740 0.002 0.000 0.204 271 N C 0.317 175.828 175.510 0.003 0.000 1.124 271 N CA -0.242 52.809 53.050 0.002 0.000 0.838 271 N CB 0.412 38.900 38.487 0.001 0.000 0.994 271 N HN 0.005 nan 8.380 nan 0.000 0.489 272 S N 2.176 117.877 115.700 0.002 0.000 2.525 272 S HA 0.071 4.542 4.470 0.002 0.000 0.285 272 S C -1.106 173.496 174.600 0.003 0.000 1.283 272 S CA -1.483 56.718 58.200 0.001 0.000 1.072 272 S CB 0.637 63.837 63.200 -0.001 0.000 0.867 272 S HN 0.178 nan 8.310 nan 0.000 0.492 273 P HA -0.109 nan 4.420 nan 0.000 0.221 273 P C 1.176 178.476 177.300 0.001 0.000 1.145 273 P CA 0.637 63.741 63.100 0.008 0.000 0.795 273 P CB 0.084 31.794 31.700 0.017 0.000 0.775 274 L N -1.149 120.070 121.223 -0.006 0.000 2.362 274 L HA -0.024 4.317 4.340 0.002 0.000 0.219 274 L C 1.809 178.674 176.870 -0.008 0.000 1.134 274 L CA 1.072 55.903 54.840 -0.014 0.000 0.807 274 L CB -1.142 40.905 42.059 -0.019 0.000 0.927 274 L HN -0.024 nan 8.230 nan 0.000 0.447 275 L N 0.359 121.581 121.223 -0.001 0.000 2.466 275 L HA 0.073 4.414 4.340 0.002 0.000 0.248 275 L C -0.019 176.853 176.870 0.004 0.000 1.240 275 L CA -0.183 54.659 54.840 0.003 0.000 1.180 275 L CB -0.229 41.834 42.059 0.006 0.000 1.413 275 L HN 0.030 nan 8.230 nan 0.000 0.406 276 D N 1.630 122.030 120.400 0.001 0.000 2.801 276 D HA 0.250 4.891 4.640 0.002 0.000 0.232 276 D C -0.565 175.739 176.300 0.007 0.000 1.128 276 D CA 0.343 54.344 54.000 0.002 0.000 1.003 276 D CB 0.255 41.052 40.800 -0.004 0.000 1.110 276 D HN 0.090 nan 8.370 nan 0.000 0.477 277 V N 0.848 120.768 119.914 0.010 0.000 3.278 277 V HA 0.193 4.314 4.120 0.002 0.000 0.288 277 V C -1.755 174.347 176.094 0.013 0.000 1.514 277 V CA -1.069 61.240 62.300 0.015 0.000 1.051 277 V CB 2.270 34.105 31.823 0.020 0.000 1.163 277 V HN 0.016 nan 8.190 nan 0.000 0.458 278 D N 3.088 123.496 120.400 0.014 0.000 2.325 278 D HA 0.307 4.948 4.640 0.002 0.000 0.251 278 D C 0.976 177.283 176.300 0.012 0.000 1.196 278 D CA 0.149 54.156 54.000 0.011 0.000 0.866 278 D CB 1.106 41.913 40.800 0.011 0.000 1.101 278 D HN 0.660 nan 8.370 nan 0.000 0.476 279 I N 0.027 120.603 120.570 0.010 0.000 3.956 279 I HA 0.202 4.373 4.170 0.002 0.000 0.333 279 I C 0.577 176.698 176.117 0.007 0.000 1.302 279 I CA -0.296 61.010 61.300 0.010 0.000 1.122 279 I CB 0.288 38.294 38.000 0.010 0.000 1.013 279 I HN -0.040 nan 8.210 nan 0.000 0.405 280 D N 2.741 123.144 120.400 0.005 0.000 2.389 280 D HA 0.023 4.664 4.640 0.002 0.000 0.250 280 D C 1.542 177.843 176.300 0.003 0.000 1.136 280 D CA 1.089 55.090 54.000 0.003 0.000 0.945 280 D CB 0.251 41.052 40.800 0.002 0.000 0.890 280 D HN 0.682 nan 8.370 nan 0.000 0.525 281 G N -1.225 107.578 108.800 0.004 0.000 3.941 281 G HA2 0.290 4.251 3.960 0.002 0.000 0.222 281 G HA3 0.290 4.251 3.960 0.002 0.000 0.222 281 G C 0.420 175.323 174.900 0.005 0.000 1.118 281 G CA 0.252 45.354 45.100 0.004 0.000 0.880 281 G HN 0.323 nan 8.290 nan 0.000 0.546 282 A N 0.615 123.440 122.820 0.008 0.000 2.603 282 A HA 0.405 4.726 4.320 0.002 0.000 0.235 282 A C 1.443 179.033 177.584 0.009 0.000 1.035 282 A CA 1.313 53.356 52.037 0.010 0.000 0.755 282 A CB 0.245 19.253 19.000 0.013 0.000 0.954 282 A HN 0.264 nan 8.150 nan 0.000 0.511 283 T N 1.292 115.851 114.554 0.009 0.000 3.065 283 T HA 0.404 4.755 4.350 0.002 0.000 0.252 283 T C 0.825 175.531 174.700 0.010 0.000 1.099 283 T CA 0.795 62.899 62.100 0.007 0.000 1.063 283 T CB 0.106 68.975 68.868 0.003 0.000 0.948 283 T HN 1.228 nan 8.240 nan 0.000 0.506 284 G N -0.045 108.763 108.800 0.014 0.000 2.692 284 G HA2 0.712 4.673 3.960 0.002 0.000 0.291 284 G HA3 0.712 4.673 3.960 0.002 0.000 0.291 284 G C -2.023 172.894 174.900 0.029 0.000 1.423 284 G CA -0.391 44.721 45.100 0.020 0.000 0.843 284 G HN 0.378 nan 8.290 nan 0.000 0.486 285 A N -0.228 122.616 122.820 0.040 0.000 2.583 285 A HA 0.649 4.970 4.320 0.002 0.000 0.298 285 A C -1.918 175.711 177.584 0.075 0.000 1.055 285 A CA -0.547 51.522 52.037 0.052 0.000 0.714 285 A CB 1.067 20.094 19.000 0.045 0.000 1.277 285 A HN 0.973 nan 8.150 nan 0.000 0.406 286 L N 2.230 123.504 121.223 0.084 0.000 2.333 286 L HA 0.705 5.046 4.340 0.002 0.000 0.280 286 L C -0.522 176.426 176.870 0.130 0.000 1.004 286 L CA -0.025 54.880 54.840 0.109 0.000 0.820 286 L CB 1.556 43.676 42.059 0.102 0.000 1.247 286 L HN 0.610 nan 8.230 nan 0.000 0.416 287 I N 2.190 122.864 120.570 0.174 0.000 2.465 287 I HA 0.371 4.542 4.170 0.002 0.000 0.291 287 I C -0.671 175.601 176.117 0.259 0.000 1.014 287 I CA -0.531 60.882 61.300 0.187 0.000 1.093 287 I CB 1.784 39.881 38.000 0.162 0.000 1.267 287 I HN 0.625 nan 8.210 nan 0.000 0.431 288 H N 5.676 124.813 119.070 0.111 0.000 2.970 288 H HA 0.493 5.050 4.556 0.002 0.000 0.315 288 H C -1.532 173.848 175.328 0.086 0.000 0.992 288 H CA -0.748 55.363 56.048 0.105 0.000 1.363 288 H CB 1.921 31.725 29.762 0.070 0.000 1.532 288 H HN 0.419 nan 8.280 nan 0.000 0.514 289 V N 7.482 127.629 119.914 0.388 0.000 2.333 289 V HA 0.388 4.509 4.120 0.002 0.000 0.274 289 V C -0.632 175.583 176.094 0.201 0.000 1.028 289 V CA -0.294 62.130 62.300 0.206 0.000 0.851 289 V CB 0.635 32.552 31.823 0.156 0.000 1.000 289 V HN 0.756 nan 8.190 nan 0.000 0.456 290 M N 6.445 126.067 119.600 0.038 0.000 2.472 290 M HA 0.877 5.358 4.480 0.002 0.000 0.331 290 M C 0.402 176.711 176.300 0.014 0.000 1.170 290 M CA 0.043 55.343 55.300 0.001 0.000 1.009 290 M CB 2.004 34.519 32.600 -0.142 0.000 1.672 290 M HN 0.804 nan 8.290 nan 0.000 0.453 291 G N 1.014 109.829 108.800 0.026 0.000 2.606 291 G HA2 0.693 4.654 3.960 0.002 0.000 0.300 291 G HA3 0.693 4.654 3.960 0.002 0.000 0.300 291 G C -3.339 171.572 174.900 0.018 0.000 1.360 291 G CA -0.941 44.171 45.100 0.020 0.000 0.783 291 G HN 0.393 nan 8.290 nan 0.000 0.484 292 P HA 0.119 nan 4.420 nan 0.000 0.286 292 P C 0.431 177.742 177.300 0.018 0.000 1.293 292 P CA -0.114 62.994 63.100 0.013 0.000 0.770 292 P CB 1.201 32.907 31.700 0.010 0.000 1.206 293 E N 0.276 120.485 120.200 0.015 0.000 2.401 293 E HA -0.207 4.144 4.350 0.002 0.000 0.199 293 E C 0.174 176.784 176.600 0.018 0.000 1.023 293 E CA 1.351 57.760 56.400 0.016 0.000 0.859 293 E CB -0.400 29.308 29.700 0.012 0.000 0.780 293 E HN 0.409 nan 8.360 nan 0.000 0.523 294 D N 0.057 120.468 120.400 0.018 0.000 2.388 294 D HA 0.037 4.678 4.640 0.002 0.000 0.221 294 D C 0.291 176.605 176.300 0.023 0.000 1.133 294 D CA -0.429 53.582 54.000 0.018 0.000 0.831 294 D CB -0.033 40.775 40.800 0.014 0.000 0.962 294 D HN 0.040 nan 8.370 nan 0.000 0.502 295 L N 2.195 123.436 121.223 0.029 0.000 2.462 295 L HA 0.263 4.604 4.340 0.002 0.000 0.272 295 L C 0.206 177.103 176.870 0.045 0.000 1.166 295 L CA 0.330 55.193 54.840 0.039 0.000 0.880 295 L CB 0.465 42.553 42.059 0.049 0.000 1.142 295 L HN 0.241 nan 8.230 nan 0.000 0.473 296 T N 2.167 116.748 114.554 0.045 0.000 2.929 296 T HA 0.291 4.642 4.350 0.002 0.000 0.284 296 T C 0.931 175.672 174.700 0.069 0.000 1.014 296 T CA -0.802 61.327 62.100 0.049 0.000 1.051 296 T CB 1.161 70.051 68.868 0.036 0.000 1.028 296 T HN 0.575 nan 8.240 nan 0.000 0.485 297 L N 1.377 122.649 121.223 0.083 0.000 2.265 297 L HA 0.015 4.356 4.340 0.002 0.000 0.215 297 L C 2.498 179.424 176.870 0.093 0.000 1.117 297 L CA 1.632 56.549 54.840 0.129 0.000 0.782 297 L CB -0.818 41.324 42.059 0.139 0.000 0.914 297 L HN 0.746 nan 8.230 nan 0.000 0.441 298 E N -0.133 120.098 120.200 0.052 0.000 2.077 298 E HA -0.238 4.113 4.350 0.002 0.000 0.193 298 E C 1.959 178.557 176.600 -0.004 0.000 0.989 298 E CA 1.557 57.969 56.400 0.019 0.000 0.800 298 E CB -0.175 29.533 29.700 0.015 0.000 0.746 298 E HN 0.667 nan 8.360 nan 0.000 0.452 299 E N 1.144 121.350 120.200 0.010 0.000 2.028 299 E HA -0.116 4.235 4.350 0.002 0.000 0.191 299 E C 2.162 178.751 176.600 -0.019 0.000 0.988 299 E CA 1.006 57.405 56.400 -0.001 0.000 0.799 299 E CB -0.199 29.511 29.700 0.016 0.000 0.755 299 E HN 0.207 nan 8.360 nan 0.000 0.447 300 A N 1.646 124.476 122.820 0.017 0.000 1.940 300 A HA -0.235 4.086 4.320 0.002 0.000 0.219 300 A C 2.158 179.615 177.584 -0.213 0.000 1.176 300 A CA 1.837 53.878 52.037 0.007 0.000 0.631 300 A CB -0.458 18.663 19.000 0.203 0.000 0.814 300 A HN 0.022 nan 8.150 nan 0.000 0.446 301 R N 0.130 120.509 120.500 -0.202 0.000 2.115 301 R HA -0.111 4.230 4.340 0.002 0.000 0.230 301 R C 2.034 178.183 176.300 -0.253 0.000 1.111 301 R CA 1.879 57.786 56.100 -0.322 0.000 0.976 301 R CB -0.408 29.810 30.300 -0.136 0.000 0.870 301 R HN 0.728 nan 8.270 nan 0.000 0.445 302 E N -0.746 119.364 120.200 -0.149 0.000 2.152 302 E HA -0.098 4.253 4.350 0.002 0.000 0.192 302 E C 1.534 178.062 176.600 -0.119 0.000 0.983 302 E CA 1.001 57.334 56.400 -0.110 0.000 0.818 302 E CB 0.201 29.862 29.700 -0.064 0.000 0.758 302 E HN 0.201 nan 8.360 nan 0.000 0.467 303 V N 0.565 120.402 119.914 -0.129 0.000 2.270 303 V HA -0.228 3.893 4.120 0.002 0.000 0.245 303 V C 2.433 178.434 176.094 -0.155 0.000 1.043 303 V CA 1.431 63.666 62.300 -0.108 0.000 1.014 303 V CB -0.277 31.504 31.823 -0.071 0.000 0.645 303 V HN 0.202 nan 8.190 nan 0.000 0.447 304 V N 0.507 120.252 119.914 -0.282 0.000 2.332 304 V HA -0.297 3.824 4.120 0.002 0.000 0.248 304 V C 2.705 178.651 176.094 -0.247 0.000 1.055 304 V CA 2.115 64.200 62.300 -0.359 0.000 1.038 304 V CB -1.284 30.059 31.823 -0.800 0.000 0.651 304 V HN 0.563 nan 8.190 nan 0.000 0.450 305 A N 0.005 122.691 122.820 -0.222 0.000 1.877 305 A HA -0.230 4.091 4.320 0.002 0.000 0.216 305 A C 2.419 179.944 177.584 -0.097 0.000 1.186 305 A CA 2.547 54.499 52.037 -0.143 0.000 0.620 305 A CB -1.094 17.834 19.000 -0.120 0.000 0.822 305 A HN 0.515 nan 8.150 nan 0.000 0.443 306 T N -0.078 114.422 114.554 -0.089 0.000 2.635 306 T HA -0.170 4.181 4.350 0.002 0.000 0.267 306 T C 1.878 176.548 174.700 -0.051 0.000 1.040 306 T CA 1.871 63.935 62.100 -0.060 0.000 1.156 306 T CB -0.647 68.189 68.868 -0.052 0.000 0.863 306 T HN 0.165 nan 8.240 nan 0.000 0.430 307 V N 1.202 121.081 119.914 -0.058 0.000 2.307 307 V HA -0.161 3.960 4.120 0.002 0.000 0.245 307 V C 2.743 178.814 176.094 -0.037 0.000 1.045 307 V CA 1.875 64.151 62.300 -0.040 0.000 1.024 307 V CB -0.958 30.843 31.823 -0.037 0.000 0.651 307 V HN 0.514 nan 8.190 nan 0.000 0.449 308 S N 1.035 116.702 115.700 -0.055 0.000 2.387 308 S HA -0.221 4.250 4.470 0.002 0.000 0.230 308 S C 2.063 176.646 174.600 -0.029 0.000 1.035 308 S CA 2.093 60.267 58.200 -0.043 0.000 1.014 308 S CB -0.414 62.748 63.200 -0.063 0.000 0.836 308 S HN 0.830 nan 8.310 nan 0.000 0.466 309 S N 0.192 115.873 115.700 -0.032 0.000 2.607 309 S HA 0.203 4.674 4.470 0.002 0.000 0.224 309 S C 1.604 176.195 174.600 -0.016 0.000 0.969 309 S CA -0.181 58.005 58.200 -0.023 0.000 0.927 309 S CB -0.127 63.058 63.200 -0.025 0.000 0.772 309 S HN 0.398 nan 8.310 nan 0.000 0.533 310 R N 0.424 120.915 120.500 -0.015 0.000 2.195 310 R HA 0.425 4.766 4.340 0.002 0.000 0.197 310 R C 0.877 177.174 176.300 -0.005 0.000 0.990 310 R CA 0.122 56.217 56.100 -0.009 0.000 1.048 310 R CB -0.414 29.881 30.300 -0.008 0.000 0.997 310 R HN 0.413 nan 8.270 nan 0.000 0.502 311 L N 0.863 122.084 121.223 -0.005 0.000 0.000 311 L HA 0.181 4.522 4.340 0.002 0.000 0.000 311 L C 0.828 177.698 176.870 -0.000 0.000 0.000 311 L CA -0.606 54.234 54.840 0.000 0.000 0.000 311 L CB 0.126 42.187 42.059 0.003 0.000 0.000 311 L HN 0.002 nan 8.230 nan 0.000 0.000 312 D N 1.439 121.840 120.400 0.002 0.000 2.424 312 D HA 0.017 4.658 4.640 0.002 0.000 0.244 312 D C -1.559 174.742 176.300 0.001 0.000 1.134 312 D CA -1.233 52.768 54.000 0.002 0.000 0.881 312 D CB 1.585 42.386 40.800 0.003 0.000 1.191 312 D HN 0.268 nan 8.370 nan 0.000 0.445 313 P HA -0.152 nan 4.420 nan 0.000 0.222 313 P C 0.333 177.635 177.300 0.004 0.000 1.142 313 P CA 1.201 64.301 63.100 0.000 0.000 0.788 313 P CB 0.205 31.905 31.700 -0.001 0.000 0.767 314 N N -0.732 117.971 118.700 0.004 0.000 2.280 314 N HA 0.189 4.930 4.740 0.002 0.000 0.192 314 N C 0.489 176.005 175.510 0.009 0.000 1.109 314 N CA -0.431 52.622 53.050 0.006 0.000 0.855 314 N CB 0.094 38.583 38.487 0.004 0.000 0.974 314 N HN 0.069 nan 8.380 nan 0.000 0.482 315 A N 1.211 124.037 122.820 0.009 0.000 2.587 315 A HA 0.036 4.357 4.320 0.002 0.000 0.235 315 A C 0.310 177.906 177.584 0.021 0.000 1.044 315 A CA 0.514 52.559 52.037 0.013 0.000 0.754 315 A CB 0.060 19.068 19.000 0.012 0.000 0.968 315 A HN 0.087 nan 8.150 nan 0.000 0.509 316 T N 3.374 117.941 114.554 0.022 0.000 2.728 316 T HA 0.500 4.851 4.350 0.002 0.000 0.296 316 T C -0.108 174.620 174.700 0.046 0.000 0.940 316 T CA 0.348 62.465 62.100 0.029 0.000 1.013 316 T CB -0.172 68.705 68.868 0.014 0.000 0.912 316 T HN 0.405 nan 8.240 nan 0.000 0.484 317 I N 4.990 125.605 120.570 0.075 0.000 2.410 317 I HA 0.366 4.537 4.170 0.002 0.000 0.286 317 I C -0.661 175.571 176.117 0.192 0.000 1.009 317 I CA -0.983 60.388 61.300 0.117 0.000 1.111 317 I CB 1.434 39.499 38.000 0.108 0.000 1.262 317 I HN 0.328 nan 8.210 nan 0.000 0.443 318 I N 6.846 127.513 120.570 0.161 0.000 2.392 318 I HA 0.443 4.614 4.170 0.002 0.000 0.295 318 I C -0.438 175.826 176.117 0.245 0.000 0.985 318 I CA -0.700 60.680 61.300 0.133 0.000 1.221 318 I CB 1.153 39.178 38.000 0.041 0.000 1.366 318 I HN 0.633 nan 8.210 nan 0.000 0.467 319 W N 4.281 125.574 121.300 -0.012 0.000 3.118 319 W HA 0.809 5.470 4.660 0.002 0.000 0.328 319 W C -0.945 175.548 176.519 -0.042 0.000 1.239 319 W CA -1.367 55.970 57.345 -0.014 0.000 1.176 319 W CB 1.287 30.750 29.460 0.004 0.000 1.433 319 W HN 0.684 nan 8.180 nan 0.000 0.562 320 G N -0.129 108.729 108.800 0.097 0.000 2.708 320 G HA2 0.821 4.782 3.960 0.002 0.000 0.289 320 G HA3 0.821 4.782 3.960 0.002 0.000 0.289 320 G C -2.153 172.820 174.900 0.121 0.000 1.416 320 G CA -0.458 44.570 45.100 -0.120 0.000 0.829 320 G HN 1.119 nan 8.290 nan 0.000 0.480 321 A N 0.296 123.160 122.820 0.073 0.000 2.476 321 A HA 0.798 5.119 4.320 0.002 0.000 0.280 321 A C -0.118 177.545 177.584 0.131 0.000 1.081 321 A CA 0.065 52.215 52.037 0.189 0.000 0.753 321 A CB 1.052 20.187 19.000 0.224 0.000 1.248 321 A HN 1.695 nan 8.150 nan 0.000 0.424 322 T N -0.258 114.428 114.554 0.218 0.000 2.932 322 T HA 0.790 5.141 4.350 0.002 0.000 0.289 322 T C -0.301 174.470 174.700 0.118 0.000 1.039 322 T CA -0.667 61.533 62.100 0.166 0.000 1.024 322 T CB 1.087 70.103 68.868 0.247 0.000 1.090 322 T HN 0.429 nan 8.240 nan 0.000 0.496 323 I N 2.062 122.676 120.570 0.074 0.000 2.336 323 I HA 0.296 4.467 4.170 0.002 0.000 0.292 323 I C -0.271 175.867 176.117 0.035 0.000 0.991 323 I CA -0.628 60.701 61.300 0.048 0.000 1.227 323 I CB 1.351 39.373 38.000 0.036 0.000 1.366 323 I HN 0.704 nan 8.210 nan 0.000 0.466 324 D N 5.900 126.313 120.400 0.022 0.000 2.329 324 D HA 0.057 4.698 4.640 0.002 0.000 0.232 324 D C 0.867 177.170 176.300 0.006 0.000 1.088 324 D CA -0.195 53.810 54.000 0.008 0.000 0.835 324 D CB 1.582 42.378 40.800 -0.007 0.000 1.078 324 D HN 0.532 nan 8.370 nan 0.000 0.495 325 E N 3.676 123.879 120.200 0.006 0.000 2.082 325 E HA -0.282 4.069 4.350 0.002 0.000 0.215 325 E C 0.062 176.663 176.600 0.001 0.000 1.048 325 E CA 1.736 58.138 56.400 0.004 0.000 0.869 325 E CB -0.090 29.611 29.700 0.003 0.000 0.773 325 E HN 0.596 nan 8.360 nan 0.000 0.466 326 N N 0.353 119.052 118.700 -0.002 0.000 3.083 326 N HA 0.206 4.947 4.740 0.002 0.000 0.260 326 N C -0.591 174.916 175.510 -0.006 0.000 1.163 326 N CA -0.112 52.937 53.050 -0.003 0.000 1.060 326 N CB 1.071 39.555 38.487 -0.004 0.000 1.345 326 N HN 0.124 nan 8.380 nan 0.000 0.515 327 L N 0.326 121.546 121.223 -0.004 0.000 3.347 327 L HA 0.368 4.709 4.340 0.002 0.000 0.306 327 L C 0.307 177.175 176.870 -0.004 0.000 1.301 327 L CA -0.165 54.671 54.840 -0.006 0.000 0.985 327 L CB -1.048 41.007 42.059 -0.007 0.000 1.400 327 L HN 0.484 nan 8.230 nan 0.000 0.601 328 E N 0.394 120.593 120.200 -0.003 0.000 3.303 328 E HA -0.324 4.027 4.350 0.002 0.000 0.309 328 E C 0.195 176.795 176.600 0.000 0.000 1.470 328 E CA 2.114 58.513 56.400 -0.002 0.000 1.869 328 E CB -0.968 28.730 29.700 -0.003 0.000 1.914 328 E HN 0.549 nan 8.360 nan 0.000 0.498 329 N N -0.651 118.049 118.700 0.000 0.000 2.197 329 N HA 0.153 4.894 4.740 0.002 0.000 0.228 329 N C -0.882 174.629 175.510 0.001 0.000 1.212 329 N CA 0.329 53.380 53.050 0.002 0.000 0.883 329 N CB 0.941 39.429 38.487 0.002 0.000 1.107 329 N HN 0.182 nan 8.380 nan 0.000 0.519 330 T N 1.606 116.160 114.554 -0.001 0.000 2.909 330 T HA 0.340 4.691 4.350 0.002 0.000 0.286 330 T C 0.372 175.071 174.700 -0.002 0.000 1.002 330 T CA -0.502 61.596 62.100 -0.002 0.000 1.074 330 T CB 2.292 71.157 68.868 -0.006 0.000 0.984 330 T HN -0.013 nan 8.240 nan 0.000 0.495 331 V N 1.254 121.167 119.914 -0.001 0.000 2.448 331 V HA 0.731 4.853 4.120 0.002 0.000 0.295 331 V C -0.351 175.739 176.094 -0.006 0.000 1.025 331 V CA -1.211 61.090 62.300 0.001 0.000 0.859 331 V CB 1.480 33.309 31.823 0.010 0.000 0.988 331 V HN 0.867 nan 8.190 nan 0.000 0.431 332 R N 3.372 123.863 120.500 -0.016 0.000 2.514 332 R HA 0.822 5.163 4.340 0.002 0.000 0.301 332 R C -1.745 174.539 176.300 -0.026 0.000 0.962 332 R CA -0.570 55.513 56.100 -0.028 0.000 0.882 332 R CB 2.159 32.430 30.300 -0.049 0.000 1.143 332 R HN 0.723 nan 8.270 nan 0.000 0.452 333 V N 6.035 125.941 119.914 -0.014 0.000 2.378 333 V HA 0.309 4.430 4.120 0.002 0.000 0.288 333 V C -0.821 175.276 176.094 0.004 0.000 1.016 333 V CA -0.880 61.424 62.300 0.006 0.000 0.840 333 V CB 1.412 33.245 31.823 0.016 0.000 0.994 333 V HN 0.610 nan 8.190 nan 0.000 0.431 334 L N 6.632 127.865 121.223 0.016 0.000 2.265 334 L HA 0.680 5.021 4.340 0.002 0.000 0.289 334 L C -0.947 175.962 176.870 0.065 0.000 1.033 334 L CA -0.045 54.810 54.840 0.025 0.000 0.814 334 L CB 1.205 43.271 42.059 0.013 0.000 1.203 334 L HN 0.545 nan 8.230 nan 0.000 0.423 335 L N 5.751 127.003 121.223 0.048 0.000 2.329 335 L HA 0.682 5.023 4.340 0.002 0.000 0.279 335 L C -0.893 176.008 176.870 0.053 0.000 1.014 335 L CA -0.242 54.630 54.840 0.053 0.000 0.814 335 L CB 2.071 44.151 42.059 0.034 0.000 1.257 335 L HN 0.416 nan 8.230 nan 0.000 0.424 336 V N 5.973 125.925 119.914 0.063 0.000 2.398 336 V HA 0.393 4.514 4.120 0.002 0.000 0.282 336 V C -0.485 175.640 176.094 0.052 0.000 1.014 336 V CA -0.531 61.805 62.300 0.060 0.000 0.838 336 V CB 1.392 33.262 31.823 0.078 0.000 1.018 336 V HN 0.461 nan 8.190 nan 0.000 0.432 337 I N 4.867 125.461 120.570 0.040 0.000 2.365 337 I HA 0.532 4.703 4.170 0.002 0.000 0.291 337 I C 0.972 177.109 176.117 0.033 0.000 1.004 337 I CA 0.540 61.860 61.300 0.034 0.000 1.311 337 I CB 1.945 39.961 38.000 0.026 0.000 1.401 337 I HN 0.782 nan 8.210 nan 0.000 0.491 338 T N 1.385 115.957 114.554 0.029 0.000 2.937 338 T HA 0.646 4.997 4.350 0.002 0.000 0.283 338 T C 0.868 175.580 174.700 0.020 0.000 1.012 338 T CA -0.329 61.786 62.100 0.025 0.000 0.997 338 T CB 1.313 70.193 68.868 0.020 0.000 1.136 338 T HN 1.096 nan 8.240 nan 0.000 0.551 339 G N -0.205 108.605 108.800 0.017 0.000 2.249 339 G HA2 -0.234 3.727 3.960 0.002 0.000 0.273 339 G HA3 -0.234 3.727 3.960 0.002 0.000 0.273 339 G C 0.529 175.438 174.900 0.016 0.000 1.036 339 G CA 0.500 45.606 45.100 0.011 0.000 0.824 339 G HN 1.894 nan 8.290 nan 0.000 0.504 340 V N -1.780 118.149 119.914 0.026 0.000 3.514 340 V HA 0.212 4.333 4.120 0.002 0.000 0.301 340 V C 2.198 178.318 176.094 0.044 0.000 1.346 340 V CA 1.167 63.486 62.300 0.031 0.000 1.156 340 V CB 0.535 32.379 31.823 0.034 0.000 1.029 340 V HN 0.600 nan 8.190 nan 0.000 0.428 341 Q N 2.791 122.616 119.800 0.041 0.000 2.197 341 Q HA -0.222 4.119 4.340 0.002 0.000 0.207 341 Q C 1.992 178.009 176.000 0.028 0.000 0.984 341 Q CA 2.477 58.308 55.803 0.047 0.000 0.869 341 Q CB -1.109 27.628 28.738 -0.001 0.000 0.906 341 Q HN 0.848 nan 8.270 nan 0.000 0.426 342 S N -0.095 115.612 115.700 0.012 0.000 2.561 342 S HA 0.085 4.556 4.470 0.002 0.000 0.225 342 S C 1.460 176.071 174.600 0.019 0.000 0.977 342 S CA 0.212 58.415 58.200 0.005 0.000 0.926 342 S CB 0.042 63.240 63.200 -0.003 0.000 0.769 342 S HN 0.378 nan 8.310 nan 0.000 0.533 343 R N -0.472 120.047 120.500 0.030 0.000 2.362 343 R HA 0.500 4.841 4.340 0.002 0.000 0.227 343 R C -0.788 175.540 176.300 0.046 0.000 0.905 343 R CA -0.008 56.111 56.100 0.031 0.000 1.067 343 R CB 0.213 30.529 30.300 0.026 0.000 1.078 343 R HN 0.328 nan 8.270 nan 0.000 0.516 344 I N -0.388 120.224 120.570 0.071 0.000 2.892 344 I HA 0.255 4.426 4.170 0.002 0.000 0.306 344 I C -0.764 175.439 176.117 0.144 0.000 1.078 344 I CA -1.114 60.250 61.300 0.106 0.000 1.032 344 I CB 2.245 40.334 38.000 0.148 0.000 1.229 344 I HN -0.130 nan 8.210 nan 0.000 0.435 345 E N 3.086 123.382 120.200 0.161 0.000 2.246 345 E HA 0.432 4.783 4.350 0.002 0.000 0.266 345 E C -1.615 175.154 176.600 0.282 0.000 0.880 345 E CA -0.593 55.920 56.400 0.189 0.000 0.762 345 E CB 1.018 30.779 29.700 0.100 0.000 1.180 345 E HN 0.242 nan 8.360 nan 0.000 0.416 346 F N 3.178 123.128 119.950 -0.001 0.000 2.444 346 F HA 0.218 4.746 4.527 0.002 0.000 0.360 346 F C 0.916 176.717 175.800 0.002 0.000 1.106 346 F CA -0.080 57.920 58.000 0.000 0.000 1.170 346 F CB 0.891 39.890 39.000 -0.001 0.000 1.113 346 F HN 0.356 nan 8.300 nan 0.000 0.521 347 T N -1.375 113.236 114.554 0.095 0.000 2.888 347 T HA 0.477 4.828 4.350 0.002 0.000 0.288 347 T C -0.267 174.445 174.700 0.020 0.000 1.063 347 T CA -0.904 61.231 62.100 0.058 0.000 1.010 347 T CB 1.748 70.636 68.868 0.034 0.000 1.214 347 T HN 0.339 nan 8.240 nan 0.000 0.533 348 D N -0.335 120.077 120.400 0.020 0.000 2.722 348 D HA 0.218 4.859 4.640 0.002 0.000 0.239 348 D C 1.104 177.403 176.300 -0.001 0.000 1.249 348 D CA -0.262 53.742 54.000 0.007 0.000 0.830 348 D CB -0.014 40.799 40.800 0.020 0.000 1.025 348 D HN 0.726 nan 8.370 nan 0.000 0.486 349 T N -4.396 110.152 114.554 -0.009 0.000 3.130 349 T HA 0.530 4.881 4.350 0.002 0.000 0.288 349 T C 0.738 175.425 174.700 -0.021 0.000 0.936 349 T CA 0.022 62.118 62.100 -0.006 0.000 0.897 349 T CB 0.633 69.502 68.868 0.002 0.000 1.178 349 T HN 0.440 nan 8.240 nan 0.000 0.543 350 G N 1.055 109.827 108.800 -0.047 0.000 2.359 350 G HA2 0.300 4.261 3.960 0.002 0.000 0.303 350 G HA3 0.300 4.261 3.960 0.002 0.000 0.303 350 G C -1.817 173.021 174.900 -0.103 0.000 1.293 350 G CA -1.005 44.049 45.100 -0.077 0.000 0.964 350 G HN 0.425 nan 8.290 nan 0.000 0.531 351 L N 0.303 121.451 121.223 -0.125 0.000 2.350 351 L HA 0.588 4.929 4.340 0.002 0.000 0.275 351 L C 0.605 177.453 176.870 -0.036 0.000 1.099 351 L CA -0.524 54.245 54.840 -0.119 0.000 0.808 351 L CB 1.302 43.273 42.059 -0.147 0.000 1.149 351 L HN 0.432 nan 8.230 nan 0.000 0.442 352 K N 2.448 122.852 120.400 0.006 0.000 2.259 352 K HA 0.523 4.844 4.320 0.002 0.000 0.249 352 K C -0.870 175.748 176.600 0.030 0.000 0.942 352 K CA -0.924 55.373 56.287 0.018 0.000 0.816 352 K CB 2.149 34.664 32.500 0.026 0.000 1.155 352 K HN 0.454 nan 8.250 nan 0.000 0.428 353 R N 2.116 122.629 120.500 0.022 0.000 2.340 353 R HA 0.169 4.510 4.340 0.002 0.000 0.300 353 R C 0.037 176.352 176.300 0.025 0.000 1.069 353 R CA -0.197 55.918 56.100 0.024 0.000 0.984 353 R CB 0.793 31.103 30.300 0.017 0.000 1.003 353 R HN 0.364 nan 8.270 nan 0.000 0.459 354 K N 0.000 120.417 120.400 0.028 0.000 2.780 354 K HA 0.000 4.321 4.320 0.002 0.000 0.191 354 K CA 0.000 56.301 56.287 0.024 0.000 0.838 354 K CB 0.000 32.515 32.500 0.026 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543