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 2hdj_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSKYQCVKLN DGHFMPVLGF GTYAPAEVPK SKALEAVKLA IEAGFHHIDS DATA SEQUENCE AHVYNNEEQV GLAIRSKIAD GSVKREDIFY TSKLWSNSHR PELVRPALER DATA SEQUENCE SLKNLQLDYV DLYLIHFPVS VKPGEEVIPK DENGKILFDT VDLCATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNHR LLEMILNKPG LKYKPVCNQV ECHPYFNQRK DATA SEQUENCE LLDFCKSKDI VLVAYSALGS HREEPWVDPN SPVLLEDPVL CALAKKHKRT DATA SEQUENCE PALIALRYQL QRGVVVLAKS YNEQRIRQNV QVFEFQLTSE EMKAIDGLNR DATA SEQUENCE NVRYLTLDIF AGPPNYPFSD EY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.354 176.300 0.090 0.000 2.045 2 D CA 0.000 54.060 54.000 0.100 0.000 0.868 2 D CB 0.000 40.878 40.800 0.129 0.000 0.688 3 S N -1.122 114.658 115.700 0.135 0.000 1.906 3 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 3 S C -0.390 174.222 174.600 0.021 0.000 1.003 3 S CA 1.924 60.176 58.200 0.087 0.000 1.559 3 S CB -1.395 61.824 63.200 0.031 0.000 2.023 3 S HN 0.681 nan 8.310 nan 0.000 0.555 4 K N 0.556 120.950 120.400 -0.011 0.000 2.316 4 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 4 K C -0.817 175.725 176.600 -0.096 0.000 0.934 4 K CA -0.346 55.829 56.287 -0.186 0.000 0.802 4 K CB 1.857 34.257 32.500 -0.166 0.000 1.171 4 K HN 0.496 nan 8.250 nan 0.000 0.426 5 Y N -1.964 118.182 120.300 -0.256 0.000 2.656 5 Y HA 0.251 4.801 4.550 -0.000 0.000 0.334 5 Y C -1.066 174.667 175.900 -0.278 0.000 1.179 5 Y CA -1.438 56.479 58.100 -0.305 0.000 1.050 5 Y CB 0.806 39.082 38.460 -0.306 0.000 1.308 5 Y HN 0.335 nan 8.280 nan 0.000 0.456 6 Q N 1.477 121.152 119.800 -0.208 0.000 2.286 6 Q HA 0.512 4.852 4.340 -0.000 0.000 0.267 6 Q C -1.079 174.941 176.000 0.033 0.000 1.028 6 Q CA -0.032 55.683 55.803 -0.147 0.000 0.901 6 Q CB 0.841 29.453 28.738 -0.210 0.000 1.183 6 Q HN 0.696 nan 8.270 nan 0.000 0.392 7 C N 1.769 121.083 119.300 0.022 0.000 3.080 7 C HA 0.727 5.187 4.460 -0.000 0.000 0.307 7 C C -0.455 174.619 174.990 0.140 0.000 1.311 7 C CA -0.842 58.241 59.018 0.108 0.000 1.533 7 C CB 1.932 29.750 27.740 0.130 0.000 1.970 7 C HN 0.654 nan 8.230 nan 0.000 0.467 8 V N 1.725 121.710 119.914 0.119 0.000 2.680 8 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 8 V C -0.410 175.635 176.094 -0.082 0.000 1.052 8 V CA -0.480 61.852 62.300 0.052 0.000 0.908 8 V CB 1.728 33.555 31.823 0.006 0.000 1.001 8 V HN 0.868 nan 8.190 nan 0.000 0.431 9 K N 5.872 126.120 120.400 -0.253 0.000 2.349 9 K HA 0.441 4.761 4.320 -0.000 0.000 0.288 9 K C -0.578 175.797 176.600 -0.375 0.000 1.058 9 K CA -0.374 55.483 56.287 -0.716 0.000 0.953 9 K CB 0.493 32.574 32.500 -0.699 0.000 0.997 9 K HN 0.679 nan 8.250 nan 0.000 0.477 10 L N 3.147 124.170 121.223 -0.334 0.000 2.456 10 L HA 0.115 4.455 4.340 -0.000 0.000 0.257 10 L C 1.461 178.254 176.870 -0.128 0.000 1.162 10 L CA -0.643 54.112 54.840 -0.142 0.000 0.808 10 L CB 0.449 42.490 42.059 -0.028 0.000 1.136 10 L HN 0.771 nan 8.230 nan 0.000 0.466 11 N N -0.283 118.381 118.700 -0.059 0.000 2.609 11 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 11 N C 0.449 175.948 175.510 -0.018 0.000 1.157 11 N CA 0.758 53.783 53.050 -0.042 0.000 0.918 11 N CB -0.395 38.082 38.487 -0.017 0.000 0.978 11 N HN 0.670 nan 8.380 nan 0.000 0.448 12 D N -2.751 117.636 120.400 -0.021 0.000 2.431 12 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 12 D C 1.207 177.427 176.300 -0.134 0.000 1.130 12 D CA 0.032 54.019 54.000 -0.022 0.000 0.834 12 D CB -0.241 40.568 40.800 0.016 0.000 0.985 12 D HN 0.233 nan 8.370 nan 0.000 0.504 13 G N -0.079 108.616 108.800 -0.174 0.000 2.217 13 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 13 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 13 G C 0.250 174.970 174.900 -0.300 0.000 0.990 13 G CA -0.019 44.933 45.100 -0.247 0.000 0.627 13 G HN 0.508 nan 8.290 nan 0.000 0.522 14 H N -0.663 118.349 119.070 -0.097 0.000 2.544 14 H HA 0.618 5.174 4.556 -0.000 0.000 0.365 14 H C -0.285 174.965 175.328 -0.130 0.000 1.268 14 H CA 0.054 56.121 56.048 0.032 0.000 1.400 14 H CB 0.570 30.397 29.762 0.108 0.000 1.538 14 H HN 0.094 nan 8.280 nan 0.000 0.597 15 F N 0.841 120.937 119.950 0.243 0.000 2.482 15 F HA 0.292 4.819 4.527 -0.000 0.000 0.331 15 F C 0.498 176.302 175.800 0.008 0.000 1.115 15 F CA -0.570 57.489 58.000 0.099 0.000 0.955 15 F CB 1.361 40.387 39.000 0.043 0.000 1.136 15 F HN 0.187 nan 8.300 nan 0.000 0.452 16 M N 5.934 125.489 119.600 -0.074 0.000 2.167 16 M HA 0.509 4.989 4.480 -0.000 0.000 0.333 16 M C -2.816 173.347 176.300 -0.229 0.000 1.030 16 M CA -1.963 52.986 55.300 -0.585 0.000 0.963 16 M CB 1.886 34.128 32.600 -0.596 0.000 1.589 16 M HN 0.192 nan 8.290 nan 0.000 0.431 17 P HA -0.035 nan 4.420 nan 0.000 0.268 17 P C 0.773 178.211 177.300 0.230 0.000 1.204 17 P CA -0.246 62.966 63.100 0.187 0.000 0.768 17 P CB 0.594 32.484 31.700 0.318 0.000 0.842 18 V N 1.990 122.052 119.914 0.247 0.000 2.970 18 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 18 V C 0.617 176.863 176.094 0.254 0.000 1.100 18 V CA 1.123 63.565 62.300 0.236 0.000 1.122 18 V CB -0.872 31.086 31.823 0.225 0.000 0.721 18 V HN 0.290 nan 8.190 nan 0.000 0.483 19 L N 1.734 123.152 121.223 0.325 0.000 2.349 19 L HA 0.935 5.275 4.340 -0.000 0.000 0.278 19 L C 0.047 177.079 176.870 0.270 0.000 0.996 19 L CA 0.044 55.022 54.840 0.231 0.000 0.825 19 L CB 1.097 43.249 42.059 0.155 0.000 1.243 19 L HN 0.182 nan 8.230 nan 0.000 0.412 20 G N 3.125 112.003 108.800 0.130 0.000 2.481 20 G HA2 0.471 4.431 3.960 -0.000 0.000 0.315 20 G HA3 0.471 4.431 3.960 -0.000 0.000 0.315 20 G C -1.767 173.292 174.900 0.266 0.000 1.231 20 G CA -0.523 44.538 45.100 -0.065 0.000 0.968 20 G HN 0.452 nan 8.290 nan 0.000 0.482 21 F N 2.039 121.992 119.950 0.005 0.000 2.391 21 F HA 0.622 5.149 4.527 -0.000 0.000 0.359 21 F C 0.678 176.420 175.800 -0.098 0.000 1.122 21 F CA -1.195 56.630 58.000 -0.291 0.000 1.120 21 F CB 1.044 39.643 39.000 -0.668 0.000 1.142 21 F HN 0.537 nan 8.300 nan 0.000 0.483 22 G N 2.978 111.455 108.800 -0.537 0.000 2.432 22 G HA2 0.378 4.338 3.960 -0.000 0.000 0.257 22 G HA3 0.378 4.338 3.960 -0.000 0.000 0.257 22 G C 0.488 174.970 174.900 -0.697 0.000 1.238 22 G CA 0.086 44.945 45.100 -0.403 0.000 0.838 22 G HN 0.829 nan 8.290 nan 0.000 0.547 23 T N -1.081 113.295 114.554 -0.296 0.000 3.003 23 T HA 0.116 4.466 4.350 -0.000 0.000 0.261 23 T C 0.542 175.197 174.700 -0.074 0.000 1.003 23 T CA -0.354 61.640 62.100 -0.176 0.000 0.917 23 T CB -0.240 68.644 68.868 0.026 0.000 1.084 23 T HN 0.396 nan 8.240 nan 0.000 0.522 24 Y N 3.012 123.061 120.300 -0.419 0.000 2.597 24 Y HA 0.444 4.994 4.550 -0.000 0.000 0.336 24 Y C -0.020 175.644 175.900 -0.393 0.000 1.216 24 Y CA -0.697 57.008 58.100 -0.658 0.000 1.463 24 Y CB 0.070 37.921 38.460 -1.016 0.000 1.303 24 Y HN 0.434 nan 8.280 nan 0.000 0.576 25 A N 7.405 129.388 122.820 -1.394 0.000 2.486 25 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 25 A C -2.885 173.944 177.584 -1.258 0.000 1.048 25 A CA -2.023 49.324 52.037 -1.151 0.000 0.696 25 A CB 1.134 19.637 19.000 -0.828 0.000 1.278 25 A HN 0.593 nan 8.150 nan 0.000 0.405 26 P HA 0.154 nan 4.420 nan 0.000 0.269 26 P C 1.117 178.237 177.300 -0.300 0.000 1.211 26 P CA 0.800 63.629 63.100 -0.451 0.000 0.781 26 P CB 0.648 32.188 31.700 -0.266 0.000 0.877 27 A N 3.001 125.742 122.820 -0.132 0.000 1.948 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 27 A C 1.514 179.042 177.584 -0.095 0.000 1.177 27 A CA 1.650 53.638 52.037 -0.080 0.000 0.636 27 A CB -0.973 18.016 19.000 -0.018 0.000 0.815 27 A HN 0.690 nan 8.150 nan 0.000 0.449 28 E N 0.266 120.404 120.200 -0.103 0.000 2.438 28 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 28 E C -0.598 175.939 176.600 -0.105 0.000 1.110 28 E CA 0.122 56.468 56.400 -0.090 0.000 0.893 28 E CB -0.559 29.094 29.700 -0.079 0.000 0.990 28 E HN 0.217 nan 8.360 nan 0.000 0.490 29 V N 2.553 122.384 119.914 -0.139 0.000 2.378 29 V HA 0.260 4.380 4.120 -0.000 0.000 0.288 29 V C -2.292 173.747 176.094 -0.092 0.000 1.016 29 V CA -2.104 60.110 62.300 -0.143 0.000 0.840 29 V CB 1.568 33.236 31.823 -0.258 0.000 0.994 29 V HN 0.033 nan 8.190 nan 0.000 0.431 30 P HA 0.053 nan 4.420 nan 0.000 0.261 30 P C 0.770 178.075 177.300 0.008 0.000 1.183 30 P CA -0.032 63.058 63.100 -0.017 0.000 0.761 30 P CB 0.521 32.218 31.700 -0.004 0.000 0.785 31 K N 1.916 122.319 120.400 0.006 0.000 2.218 31 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 31 K C 1.820 178.448 176.600 0.047 0.000 1.046 31 K CA 1.857 58.161 56.287 0.028 0.000 0.933 31 K CB -0.924 31.586 32.500 0.016 0.000 0.728 31 K HN 0.599 nan 8.250 nan 0.000 0.454 32 S N 0.784 116.504 115.700 0.032 0.000 2.442 32 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 32 S C 1.685 176.309 174.600 0.040 0.000 1.007 32 S CA 0.913 59.128 58.200 0.026 0.000 0.965 32 S CB -0.114 63.095 63.200 0.015 0.000 0.773 32 S HN 0.297 nan 8.310 nan 0.000 0.504 33 K N 1.154 121.610 120.400 0.093 0.000 2.288 33 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 33 K C 2.367 179.009 176.600 0.070 0.000 1.048 33 K CA 0.873 57.256 56.287 0.160 0.000 0.956 33 K CB -0.347 32.335 32.500 0.303 0.000 0.746 33 K HN 0.530 nan 8.250 nan 0.000 0.461 34 A N 1.366 124.246 122.820 0.100 0.000 1.930 34 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 34 A C 2.048 179.562 177.584 -0.116 0.000 1.176 34 A CA 0.721 52.708 52.037 -0.083 0.000 0.632 34 A CB -0.354 18.704 19.000 0.097 0.000 0.819 34 A HN 0.226 nan 8.150 nan 0.000 0.445 35 L N 0.164 121.360 121.223 -0.045 0.000 1.989 35 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 35 L C 2.209 179.035 176.870 -0.074 0.000 1.071 35 L CA 2.951 57.765 54.840 -0.044 0.000 0.749 35 L CB -0.689 41.355 42.059 -0.025 0.000 0.890 35 L HN 0.434 nan 8.230 nan 0.000 0.431 36 E N -0.166 119.983 120.200 -0.085 0.000 2.072 36 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 36 E C 2.090 178.601 176.600 -0.148 0.000 0.985 36 E CA 1.487 57.831 56.400 -0.093 0.000 0.801 36 E CB -0.442 29.222 29.700 -0.061 0.000 0.750 36 E HN 0.574 nan 8.360 nan 0.000 0.452 37 A N 0.028 122.702 122.820 -0.243 0.000 1.902 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 37 A C 2.482 179.913 177.584 -0.254 0.000 1.181 37 A CA 1.693 53.550 52.037 -0.300 0.000 0.623 37 A CB -0.733 17.849 19.000 -0.696 0.000 0.818 37 A HN 0.201 nan 8.150 nan 0.000 0.443 38 V N -0.054 119.794 119.914 -0.111 0.000 2.515 38 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 38 V C 2.403 178.392 176.094 -0.175 0.000 1.058 38 V CA 2.179 64.434 62.300 -0.076 0.000 1.064 38 V CB -0.605 31.253 31.823 0.058 0.000 0.675 38 V HN 0.528 nan 8.190 nan 0.000 0.461 39 K N -0.196 120.121 120.400 -0.139 0.000 2.057 39 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 39 K C 2.113 178.624 176.600 -0.148 0.000 1.050 39 K CA 1.291 57.508 56.287 -0.117 0.000 0.935 39 K CB -0.255 32.193 32.500 -0.086 0.000 0.715 39 K HN 0.348 nan 8.250 nan 0.000 0.439 40 L N 0.491 121.603 121.223 -0.185 0.000 1.994 40 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 40 L C 2.623 179.350 176.870 -0.238 0.000 1.071 40 L CA 1.251 55.983 54.840 -0.180 0.000 0.745 40 L CB -0.686 41.268 42.059 -0.175 0.000 0.892 40 L HN 0.208 nan 8.230 nan 0.000 0.431 41 A N 0.372 122.898 122.820 -0.490 0.000 1.927 41 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 41 A C 2.210 179.691 177.584 -0.172 0.000 1.185 41 A CA 2.028 53.686 52.037 -0.631 0.000 0.639 41 A CB -0.851 17.084 19.000 -1.774 0.000 0.820 41 A HN 0.406 nan 8.150 nan 0.000 0.451 42 I N -0.752 119.701 120.570 -0.194 0.000 2.202 42 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 42 I C 2.471 178.516 176.117 -0.119 0.000 1.091 42 I CA 1.271 62.491 61.300 -0.134 0.000 1.368 42 I CB -0.411 37.520 38.000 -0.115 0.000 1.058 42 I HN 0.297 nan 8.210 nan 0.000 0.410 43 E N 0.976 121.119 120.200 -0.095 0.000 2.153 43 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 43 E C 2.228 178.803 176.600 -0.042 0.000 0.988 43 E CA 1.383 57.745 56.400 -0.063 0.000 0.811 43 E CB -0.208 29.459 29.700 -0.054 0.000 0.746 43 E HN 0.489 nan 8.360 nan 0.000 0.466 44 A N -0.260 122.547 122.820 -0.022 0.000 2.168 44 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 44 A C 1.732 179.312 177.584 -0.007 0.000 1.152 44 A CA 1.470 53.518 52.037 0.019 0.000 0.716 44 A CB -0.054 18.998 19.000 0.088 0.000 0.794 44 A HN 0.324 nan 8.150 nan 0.000 0.465 45 G N -2.796 105.972 108.800 -0.054 0.000 2.205 45 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.180 45 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.180 45 G C -0.060 174.708 174.900 -0.219 0.000 1.004 45 G CA -0.287 44.734 45.100 -0.132 0.000 0.670 45 G HN 0.232 nan 8.290 nan 0.000 0.496 46 F N 1.552 121.377 119.950 -0.207 0.000 2.484 46 F HA 0.508 5.035 4.527 -0.000 0.000 0.360 46 F C 1.550 177.168 175.800 -0.304 0.000 1.101 46 F CA 0.255 58.181 58.000 -0.123 0.000 1.251 46 F CB 0.728 39.680 39.000 -0.080 0.000 1.132 46 F HN 0.088 nan 8.300 nan 0.000 0.570 47 H N 1.315 120.438 119.070 0.088 0.000 2.923 47 H HA 0.097 4.653 4.556 -0.000 0.000 0.268 47 H C -0.610 174.870 175.328 0.253 0.000 1.148 47 H CA 0.103 56.123 56.048 -0.046 0.000 1.146 47 H CB 0.324 29.675 29.762 -0.686 0.000 1.607 47 H HN 0.619 nan 8.280 nan 0.000 0.566 48 H N 0.655 119.934 119.070 0.348 0.000 2.744 48 H HA 0.325 4.881 4.556 -0.000 0.000 0.339 48 H C -1.151 174.426 175.328 0.414 0.000 1.004 48 H CA -0.732 55.561 56.048 0.408 0.000 1.257 48 H CB 1.014 30.964 29.762 0.312 0.000 1.552 48 H HN -0.035 nan 8.280 nan 0.000 0.522 49 I N 4.761 125.744 120.570 0.689 0.000 2.436 49 I HA 0.161 4.330 4.170 -0.000 0.000 0.289 49 I C -0.321 176.045 176.117 0.416 0.000 1.010 49 I CA -0.461 61.141 61.300 0.503 0.000 1.098 49 I CB 1.617 39.909 38.000 0.486 0.000 1.266 49 I HN 0.743 nan 8.210 nan 0.000 0.434 50 D N 4.449 125.000 120.400 0.251 0.000 2.344 50 D HA 0.466 5.106 4.640 -0.000 0.000 0.239 50 D C -0.829 175.573 176.300 0.170 0.000 1.064 50 D CA 0.204 54.295 54.000 0.151 0.000 0.829 50 D CB 2.206 43.092 40.800 0.144 0.000 1.129 50 D HN 0.536 nan 8.370 nan 0.000 0.506 51 S N 1.893 117.643 115.700 0.083 0.000 2.998 51 S HA 0.945 5.415 4.470 -0.000 0.000 0.323 51 S C -1.723 172.760 174.600 -0.195 0.000 1.141 51 S CA -0.162 58.166 58.200 0.213 0.000 0.873 51 S CB 1.496 64.914 63.200 0.364 0.000 1.315 51 S HN 0.747 nan 8.310 nan 0.000 0.637 52 A N -0.257 122.361 122.820 -0.338 0.000 2.581 52 A HA 0.446 4.766 4.320 -0.000 0.000 0.294 52 A C 0.142 177.622 177.584 -0.174 0.000 1.035 52 A CA -0.085 51.673 52.037 -0.463 0.000 0.684 52 A CB -0.201 18.134 19.000 -1.108 0.000 1.282 52 A HN 0.979 nan 8.150 nan 0.000 0.417 53 H N 0.880 119.933 119.070 -0.029 0.000 2.352 53 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 53 H C 1.713 177.031 175.328 -0.015 0.000 1.097 53 H CA 2.843 58.923 56.048 0.053 0.000 1.311 53 H CB 0.334 30.186 29.762 0.150 0.000 1.377 53 H HN 0.459 nan 8.280 nan 0.000 0.504 54 V N 1.239 121.042 119.914 -0.184 0.000 2.867 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.260 54 V C 1.546 177.561 176.094 -0.131 0.000 1.099 54 V CA 1.246 63.309 62.300 -0.396 0.000 1.122 54 V CB -0.862 30.446 31.823 -0.858 0.000 0.708 54 V HN 0.426 nan 8.190 nan 0.000 0.490 55 Y N 0.067 120.317 120.300 -0.084 0.000 2.561 55 Y HA 0.154 4.704 4.550 -0.000 0.000 0.291 55 Y C 1.599 177.488 175.900 -0.018 0.000 1.141 55 Y CA 0.028 58.149 58.100 0.036 0.000 1.303 55 Y CB -1.314 37.224 38.460 0.129 0.000 1.015 55 Y HN 0.560 nan 8.280 nan 0.000 0.547 56 N N 1.519 120.243 118.700 0.039 0.000 2.725 56 N HA -0.263 4.476 4.740 -0.000 0.000 0.251 56 N C -0.425 175.110 175.510 0.042 0.000 1.031 56 N CA 0.971 54.007 53.050 -0.023 0.000 0.720 56 N CB -1.318 37.142 38.487 -0.043 0.000 0.930 56 N HN 0.602 nan 8.380 nan 0.000 0.543 57 N N -2.013 116.742 118.700 0.092 0.000 2.039 57 N HA 0.109 4.849 4.740 -0.000 0.000 0.228 57 N C 0.533 176.102 175.510 0.098 0.000 1.369 57 N CA 0.007 53.115 53.050 0.096 0.000 0.806 57 N CB 0.026 38.590 38.487 0.129 0.000 1.190 57 N HN 0.384 nan 8.380 nan 0.000 0.506 58 E N 0.946 121.209 120.200 0.104 0.000 2.204 58 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 58 E C 0.952 177.567 176.600 0.025 0.000 0.990 58 E CA 0.922 57.379 56.400 0.094 0.000 0.821 58 E CB 0.081 29.860 29.700 0.131 0.000 0.750 58 E HN 0.525 nan 8.360 nan 0.000 0.477 59 E N 0.497 120.712 120.200 0.025 0.000 2.051 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 59 E C 2.089 178.683 176.600 -0.009 0.000 0.991 59 E CA 1.096 57.497 56.400 0.002 0.000 0.799 59 E CB 0.112 29.818 29.700 0.009 0.000 0.748 59 E HN 0.156 nan 8.360 nan 0.000 0.449 60 Q N -0.019 119.786 119.800 0.007 0.000 2.046 60 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 60 Q C 2.254 178.250 176.000 -0.007 0.000 0.975 60 Q CA 0.932 56.736 55.803 0.002 0.000 0.836 60 Q CB -0.340 28.409 28.738 0.018 0.000 0.896 60 Q HN 0.100 nan 8.270 nan 0.000 0.428 61 V N 0.369 120.292 119.914 0.014 0.000 2.332 61 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 61 V C 2.116 178.162 176.094 -0.079 0.000 1.055 61 V CA 2.045 64.352 62.300 0.011 0.000 1.038 61 V CB -1.343 30.537 31.823 0.094 0.000 0.651 61 V HN 0.564 nan 8.190 nan 0.000 0.450 62 G N -0.291 108.434 108.800 -0.125 0.000 2.446 62 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 62 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 62 G C 1.582 176.410 174.900 -0.120 0.000 1.168 62 G CA 1.181 46.171 45.100 -0.184 0.000 0.771 62 G HN 0.438 nan 8.290 nan 0.000 0.551 63 L N 1.427 122.605 121.223 -0.076 0.000 2.012 63 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 63 L C 3.114 179.951 176.870 -0.056 0.000 1.073 63 L CA 2.259 57.065 54.840 -0.057 0.000 0.748 63 L CB -0.817 41.219 42.059 -0.039 0.000 0.891 63 L HN 0.253 nan 8.230 nan 0.000 0.431 64 A N -0.099 122.691 122.820 -0.051 0.000 1.865 64 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 64 A C 2.290 179.843 177.584 -0.053 0.000 1.191 64 A CA 2.366 54.374 52.037 -0.048 0.000 0.623 64 A CB -1.022 17.955 19.000 -0.040 0.000 0.826 64 A HN 0.515 nan 8.150 nan 0.000 0.444 65 I N -0.946 119.586 120.570 -0.063 0.000 2.127 65 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 65 I C 2.791 178.868 176.117 -0.066 0.000 1.075 65 I CA 1.768 63.029 61.300 -0.066 0.000 1.334 65 I CB -0.399 37.535 38.000 -0.109 0.000 1.040 65 I HN 0.317 nan 8.210 nan 0.000 0.405 66 R N -0.086 120.366 120.500 -0.080 0.000 2.148 66 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 66 R C 2.509 178.781 176.300 -0.047 0.000 1.103 66 R CA 1.406 57.465 56.100 -0.067 0.000 0.983 66 R CB -0.328 29.928 30.300 -0.073 0.000 0.874 66 R HN 0.306 nan 8.270 nan 0.000 0.451 67 S N 0.653 116.326 115.700 -0.045 0.000 2.371 67 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 67 S C 1.718 176.299 174.600 -0.032 0.000 1.029 67 S CA 1.025 59.203 58.200 -0.036 0.000 0.978 67 S CB 0.138 63.315 63.200 -0.037 0.000 0.833 67 S HN 0.078 nan 8.310 nan 0.000 0.466 68 K N 0.922 121.302 120.400 -0.035 0.000 2.365 68 K HA 0.204 4.524 4.320 -0.000 0.000 0.199 68 K C 1.825 178.415 176.600 -0.018 0.000 1.045 68 K CA 0.535 56.805 56.287 -0.029 0.000 0.962 68 K CB -0.357 32.120 32.500 -0.038 0.000 0.759 68 K HN 0.504 nan 8.250 nan 0.000 0.469 69 I N 0.274 120.833 120.570 -0.019 0.000 2.400 69 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 69 I C 2.291 178.403 176.117 -0.008 0.000 1.109 69 I CA 0.620 61.915 61.300 -0.009 0.000 1.425 69 I CB -0.282 37.708 38.000 -0.017 0.000 1.094 69 I HN -0.032 nan 8.210 nan 0.000 0.425 70 A N 1.483 124.293 122.820 -0.016 0.000 1.883 70 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 70 A C 1.535 179.114 177.584 -0.009 0.000 1.186 70 A CA 2.264 54.293 52.037 -0.014 0.000 0.624 70 A CB -0.849 18.140 19.000 -0.018 0.000 0.822 70 A HN 0.597 nan 8.150 nan 0.000 0.444 71 D N -1.676 118.717 120.400 -0.010 0.000 2.413 71 D HA 0.341 4.981 4.640 -0.000 0.000 0.237 71 D C 1.013 177.312 176.300 -0.003 0.000 1.171 71 D CA 0.541 54.536 54.000 -0.007 0.000 0.839 71 D CB -0.986 39.808 40.800 -0.011 0.000 0.950 71 D HN 0.647 nan 8.370 nan 0.000 0.499 72 G N -0.044 108.757 108.800 0.001 0.000 2.225 72 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.272 72 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.272 72 G C 1.187 176.095 174.900 0.012 0.000 0.996 72 G CA 0.778 45.883 45.100 0.009 0.000 0.710 72 G HN 0.498 nan 8.290 nan 0.000 0.522 73 S N -1.780 113.924 115.700 0.005 0.000 2.447 73 S HA 0.361 4.831 4.470 -0.000 0.000 0.233 73 S C 0.897 175.506 174.600 0.016 0.000 1.006 73 S CA 1.516 59.718 58.200 0.004 0.000 0.957 73 S CB 0.018 63.210 63.200 -0.012 0.000 0.773 73 S HN 1.483 nan 8.310 nan 0.000 0.507 74 V N 0.133 120.063 119.914 0.026 0.000 3.236 74 V HA 0.418 4.537 4.120 -0.000 0.000 0.287 74 V C -1.845 174.285 176.094 0.060 0.000 1.491 74 V CA -1.057 61.276 62.300 0.055 0.000 1.037 74 V CB 2.181 34.028 31.823 0.039 0.000 1.160 74 V HN 0.208 nan 8.190 nan 0.000 0.453 75 K N 2.005 122.460 120.400 0.091 0.000 2.098 75 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 75 K C 0.615 177.273 176.600 0.096 0.000 0.973 75 K CA -0.771 55.565 56.287 0.082 0.000 0.898 75 K CB 1.570 34.123 32.500 0.089 0.000 1.057 75 K HN 0.606 nan 8.250 nan 0.000 0.447 76 R N 2.099 122.645 120.500 0.075 0.000 2.091 76 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 76 R C 1.611 177.998 176.300 0.145 0.000 1.136 76 R CA 2.024 58.167 56.100 0.072 0.000 0.959 76 R CB -0.171 30.151 30.300 0.037 0.000 0.856 76 R HN 0.742 nan 8.270 nan 0.000 0.437 77 E N -0.437 119.862 120.200 0.166 0.000 2.409 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 77 E C 0.063 176.804 176.600 0.234 0.000 1.024 77 E CA 1.029 57.549 56.400 0.199 0.000 0.861 77 E CB -0.074 29.717 29.700 0.152 0.000 0.788 77 E HN 0.403 nan 8.360 nan 0.000 0.521 78 D N 0.486 121.030 120.400 0.240 0.000 2.368 78 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 78 D C -0.021 176.503 176.300 0.374 0.000 1.112 78 D CA -0.063 54.138 54.000 0.334 0.000 0.834 78 D CB 0.626 41.619 40.800 0.322 0.000 0.953 78 D HN 0.126 nan 8.370 nan 0.000 0.505 79 I N 1.042 121.787 120.570 0.292 0.000 2.436 79 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 79 I C -0.723 175.593 176.117 0.331 0.000 1.010 79 I CA -0.833 60.633 61.300 0.278 0.000 1.098 79 I CB 1.541 39.641 38.000 0.167 0.000 1.266 79 I HN -0.206 nan 8.210 nan 0.000 0.434 80 F N 8.569 128.651 119.950 0.220 0.000 2.325 80 F HA 0.350 4.877 4.527 -0.000 0.000 0.369 80 F C -0.909 175.002 175.800 0.185 0.000 1.095 80 F CA -0.668 57.425 58.000 0.154 0.000 1.082 80 F CB 0.563 39.591 39.000 0.047 0.000 1.289 80 F HN 0.362 nan 8.300 nan 0.000 0.462 81 Y N 4.934 125.186 120.300 -0.081 0.000 2.328 81 Y HA 0.511 5.061 4.550 -0.000 0.000 0.337 81 Y C -0.484 175.372 175.900 -0.073 0.000 1.008 81 Y CA -0.543 57.561 58.100 0.007 0.000 1.129 81 Y CB 1.142 39.585 38.460 -0.028 0.000 1.185 81 Y HN 0.494 nan 8.280 nan 0.000 0.476 82 T N 5.115 119.222 114.554 -0.745 0.000 2.797 82 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 82 T C -0.784 173.471 174.700 -0.742 0.000 0.991 82 T CA -0.598 61.192 62.100 -0.517 0.000 0.979 82 T CB 1.230 70.074 68.868 -0.040 0.000 0.943 82 T HN 0.610 nan 8.240 nan 0.000 0.444 83 S N 2.297 117.807 115.700 -0.317 0.000 2.677 83 S HA 0.765 5.235 4.470 -0.000 0.000 0.304 83 S C -1.455 173.165 174.600 0.033 0.000 1.108 83 S CA -0.871 57.297 58.200 -0.054 0.000 0.944 83 S CB 0.949 64.296 63.200 0.245 0.000 1.127 83 S HN 0.618 nan 8.310 nan 0.000 0.511 84 K N 1.294 121.688 120.400 -0.010 0.000 2.464 84 K HA 0.430 4.750 4.320 -0.000 0.000 0.253 84 K C -1.639 174.911 176.600 -0.083 0.000 0.933 84 K CA -0.817 55.337 56.287 -0.221 0.000 0.801 84 K CB 1.905 34.171 32.500 -0.391 0.000 1.271 84 K HN 0.456 nan 8.250 nan 0.000 0.430 85 L N 3.364 124.367 121.223 -0.366 0.000 2.369 85 L HA 0.226 4.566 4.340 -0.000 0.000 0.279 85 L C -0.305 176.707 176.870 0.238 0.000 1.108 85 L CA 0.021 54.822 54.840 -0.064 0.000 0.852 85 L CB 0.190 42.121 42.059 -0.213 0.000 1.169 85 L HN 0.643 nan 8.230 nan 0.000 0.452 86 W N 4.470 125.846 121.300 0.127 0.000 2.129 86 W HA 0.066 4.726 4.660 -0.000 0.000 0.349 86 W C 0.781 177.293 176.519 -0.011 0.000 1.279 86 W CA -0.500 56.912 57.345 0.112 0.000 1.306 86 W CB 1.237 30.797 29.460 0.168 0.000 1.140 86 W HN 0.661 nan 8.180 nan 0.000 0.613 87 S N 1.602 116.308 115.700 -1.657 0.000 2.500 87 S HA -0.231 4.239 4.470 -0.000 0.000 0.239 87 S C 1.219 175.291 174.600 -0.879 0.000 0.989 87 S CA 1.358 58.651 58.200 -1.512 0.000 0.951 87 S CB -0.325 61.954 63.200 -1.535 0.000 0.759 87 S HN 0.508 nan 8.310 nan 0.000 0.523 88 N N 0.433 118.876 118.700 -0.429 0.000 2.398 88 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 88 N C 0.127 175.607 175.510 -0.050 0.000 1.122 88 N CA 0.160 53.147 53.050 -0.106 0.000 0.866 88 N CB -0.038 38.521 38.487 0.119 0.000 0.970 88 N HN 0.081 nan 8.380 nan 0.000 0.462 89 S N -0.735 114.923 115.700 -0.069 0.000 2.809 89 S HA 0.201 4.671 4.470 -0.000 0.000 0.248 89 S C 0.403 175.078 174.600 0.125 0.000 1.071 89 S CA -0.608 57.615 58.200 0.039 0.000 1.059 89 S CB -0.286 62.954 63.200 0.067 0.000 0.923 89 S HN 0.432 nan 8.310 nan 0.000 0.516 90 H N 1.336 120.394 119.070 -0.019 0.000 2.495 90 H HA 0.142 4.698 4.556 -0.000 0.000 0.287 90 H C 0.798 176.134 175.328 0.013 0.000 1.033 90 H CA 0.241 56.284 56.048 -0.009 0.000 1.307 90 H CB 0.308 30.051 29.762 -0.032 0.000 1.401 90 H HN 0.174 nan 8.280 nan 0.000 0.555 91 R N 1.506 122.088 120.500 0.136 0.000 2.538 91 R HA -0.069 4.271 4.340 -0.000 0.000 0.282 91 R C -1.785 174.557 176.300 0.070 0.000 1.009 91 R CA -1.172 54.979 56.100 0.085 0.000 1.063 91 R CB 0.179 30.516 30.300 0.062 0.000 0.945 91 R HN 0.181 nan 8.270 nan 0.000 0.414 92 P HA -0.298 nan 4.420 nan 0.000 0.217 92 P C 0.889 178.210 177.300 0.036 0.000 1.162 92 P CA 1.519 64.643 63.100 0.040 0.000 0.901 92 P CB 0.086 31.805 31.700 0.032 0.000 0.793 93 E N -0.298 119.921 120.200 0.033 0.000 2.511 93 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 93 E C 1.492 178.110 176.600 0.031 0.000 1.066 93 E CA 0.779 57.195 56.400 0.027 0.000 0.871 93 E CB -0.749 28.965 29.700 0.023 0.000 0.863 93 E HN 0.330 nan 8.360 nan 0.000 0.520 94 L N 0.336 121.584 121.223 0.042 0.000 2.590 94 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 94 L C 2.205 179.111 176.870 0.060 0.000 1.099 94 L CA -0.106 54.761 54.840 0.046 0.000 0.872 94 L CB 0.272 42.361 42.059 0.050 0.000 1.088 94 L HN -0.072 nan 8.230 nan 0.000 0.479 95 V N 0.559 120.516 119.914 0.071 0.000 2.237 95 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 95 V C 2.656 178.806 176.094 0.093 0.000 1.046 95 V CA 2.142 64.506 62.300 0.107 0.000 1.007 95 V CB -0.543 31.335 31.823 0.092 0.000 0.638 95 V HN 0.475 nan 8.190 nan 0.000 0.445 96 R N 0.440 120.964 120.500 0.039 0.000 2.096 96 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 96 R C -0.156 176.135 176.300 -0.014 0.000 1.127 96 R CA 1.833 57.931 56.100 -0.004 0.000 0.968 96 R CB -1.227 29.064 30.300 -0.015 0.000 0.861 96 R HN 0.428 nan 8.270 nan 0.000 0.440 97 P HA -0.051 nan 4.420 nan 0.000 0.217 97 P C 0.729 178.024 177.300 -0.009 0.000 1.150 97 P CA 1.851 64.948 63.100 -0.003 0.000 0.832 97 P CB -0.020 31.684 31.700 0.007 0.000 0.787 98 A N -0.550 122.279 122.820 0.014 0.000 1.902 98 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 98 A C 2.094 179.686 177.584 0.013 0.000 1.181 98 A CA 1.419 53.461 52.037 0.009 0.000 0.623 98 A CB -1.625 17.424 19.000 0.082 0.000 0.818 98 A HN 0.159 nan 8.150 nan 0.000 0.443 99 L N 0.178 121.375 121.223 -0.042 0.000 2.056 99 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 99 L C 2.056 178.823 176.870 -0.171 0.000 1.078 99 L CA 2.320 56.980 54.840 -0.301 0.000 0.749 99 L CB -0.746 40.940 42.059 -0.622 0.000 0.901 99 L HN 0.511 nan 8.230 nan 0.000 0.433 100 E N -0.684 119.454 120.200 -0.104 0.000 2.153 100 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 100 E C 2.243 178.822 176.600 -0.035 0.000 0.988 100 E CA 0.982 57.343 56.400 -0.065 0.000 0.811 100 E CB -0.160 29.514 29.700 -0.043 0.000 0.746 100 E HN 0.455 nan 8.360 nan 0.000 0.466 101 R N 0.514 121.002 120.500 -0.021 0.000 2.073 101 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 101 R C 2.319 178.643 176.300 0.040 0.000 1.120 101 R CA 1.344 57.450 56.100 0.010 0.000 0.967 101 R CB -0.020 30.281 30.300 0.002 0.000 0.862 101 R HN -0.020 nan 8.270 nan 0.000 0.436 102 S N 0.968 116.696 115.700 0.047 0.000 2.368 102 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 102 S C 1.850 176.471 174.600 0.037 0.000 1.030 102 S CA 1.099 59.358 58.200 0.097 0.000 0.999 102 S CB -0.141 63.140 63.200 0.135 0.000 0.844 102 S HN 0.284 nan 8.310 nan 0.000 0.459 103 L N 1.003 122.215 121.223 -0.017 0.000 2.131 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 103 L C 2.499 179.343 176.870 -0.043 0.000 1.092 103 L CA 1.188 55.999 54.840 -0.048 0.000 0.759 103 L CB -0.334 41.685 42.059 -0.067 0.000 0.903 103 L HN 0.261 nan 8.230 nan 0.000 0.435 104 K N 0.377 120.764 120.400 -0.022 0.000 2.057 104 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 104 K C 1.776 178.369 176.600 -0.012 0.000 1.050 104 K CA 1.460 57.738 56.287 -0.016 0.000 0.935 104 K CB 0.021 32.519 32.500 -0.003 0.000 0.715 104 K HN 0.353 nan 8.250 nan 0.000 0.439 105 N N 0.111 118.816 118.700 0.007 0.000 2.120 105 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 105 N C 1.641 177.137 175.510 -0.023 0.000 1.024 105 N CA 1.034 54.092 53.050 0.012 0.000 0.852 105 N CB 0.010 38.529 38.487 0.053 0.000 1.003 105 N HN 0.085 nan 8.380 nan 0.000 0.424 106 L N 0.570 121.762 121.223 -0.052 0.000 2.291 106 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 106 L C 0.327 177.122 176.870 -0.124 0.000 1.120 106 L CA 0.546 55.311 54.840 -0.125 0.000 0.799 106 L CB -0.168 41.762 42.059 -0.215 0.000 0.925 106 L HN 0.187 nan 8.230 nan 0.000 0.446 107 Q N 0.203 119.949 119.800 -0.090 0.000 2.478 107 Q HA -0.181 4.159 4.340 -0.000 0.000 0.286 107 Q C -0.706 175.227 176.000 -0.112 0.000 1.299 107 Q CA 0.367 56.121 55.803 -0.082 0.000 0.826 107 Q CB -1.604 27.094 28.738 -0.066 0.000 1.199 107 Q HN 0.439 nan 8.270 nan 0.000 0.451 108 L N -0.987 120.152 121.223 -0.141 0.000 2.319 108 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 108 L C 0.890 177.667 176.870 -0.154 0.000 1.011 108 L CA -0.911 53.814 54.840 -0.192 0.000 0.818 108 L CB 1.211 43.098 42.059 -0.286 0.000 1.316 108 L HN -0.062 nan 8.230 nan 0.000 0.432 109 D N -0.342 119.957 120.400 -0.169 0.000 2.305 109 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 109 D C -0.695 175.624 176.300 0.033 0.000 0.974 109 D CA 1.257 55.230 54.000 -0.045 0.000 0.871 109 D CB 0.335 41.162 40.800 0.045 0.000 0.947 109 D HN 0.398 nan 8.370 nan 0.000 0.516 110 Y N -1.961 118.301 120.300 -0.063 0.000 2.677 110 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 110 Y C -1.045 174.821 175.900 -0.057 0.000 1.196 110 Y CA -1.863 56.189 58.100 -0.080 0.000 1.059 110 Y CB 0.666 39.073 38.460 -0.088 0.000 1.315 110 Y HN -0.237 nan 8.280 nan 0.000 0.455 111 V N -1.193 118.805 119.914 0.140 0.000 2.732 111 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 111 V C -0.390 175.770 176.094 0.110 0.000 1.053 111 V CA -0.423 61.947 62.300 0.117 0.000 0.957 111 V CB 1.846 33.715 31.823 0.075 0.000 1.018 111 V HN 0.926 nan 8.190 nan 0.000 0.452 112 D N 1.501 121.835 120.400 -0.110 0.000 2.234 112 D HA 0.207 4.847 4.640 -0.000 0.000 0.205 112 D C 0.026 176.005 176.300 -0.536 0.000 0.962 112 D CA 1.042 54.778 54.000 -0.440 0.000 0.855 112 D CB 0.274 40.465 40.800 -1.015 0.000 0.951 112 D HN 0.448 nan 8.370 nan 0.000 0.500 113 L N -0.258 120.734 121.223 -0.385 0.000 2.493 113 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 113 L C -2.213 174.672 176.870 0.026 0.000 0.954 113 L CA -1.119 53.632 54.840 -0.150 0.000 0.844 113 L CB 1.681 43.704 42.059 -0.060 0.000 1.302 113 L HN -0.178 nan 8.230 nan 0.000 0.405 114 Y N 5.125 125.369 120.300 -0.093 0.000 2.361 114 Y HA 0.760 5.310 4.550 -0.000 0.000 0.337 114 Y C -1.449 174.434 175.900 -0.027 0.000 0.965 114 Y CA -1.091 56.967 58.100 -0.069 0.000 1.091 114 Y CB 1.466 39.884 38.460 -0.070 0.000 1.182 114 Y HN 0.577 nan 8.280 nan 0.000 0.450 115 L N 6.273 127.330 121.223 -0.276 0.000 2.333 115 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 115 L C -0.509 176.187 176.870 -0.290 0.000 1.010 115 L CA -1.140 53.576 54.840 -0.207 0.000 0.818 115 L CB 2.348 44.343 42.059 -0.107 0.000 1.306 115 L HN 0.502 nan 8.230 nan 0.000 0.430 116 I N 1.471 121.963 120.570 -0.129 0.000 2.347 116 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 116 I C 1.271 177.455 176.117 0.112 0.000 1.090 116 I CA 0.104 61.386 61.300 -0.031 0.000 1.314 116 I CB 0.622 38.623 38.000 0.003 0.000 1.423 116 I HN 0.721 nan 8.210 nan 0.000 0.503 117 H N 5.877 124.999 119.070 0.086 0.000 2.290 117 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 117 H C -0.214 175.308 175.328 0.325 0.000 1.087 117 H CA 1.305 57.477 56.048 0.206 0.000 1.291 117 H CB 0.441 30.405 29.762 0.337 0.000 1.369 117 H HN 0.473 nan 8.280 nan 0.000 0.492 118 F N -0.437 119.610 119.950 0.163 0.000 2.588 118 F HA 0.262 4.789 4.527 -0.000 0.000 0.314 118 F C -2.031 173.776 175.800 0.010 0.000 1.134 118 F CA -2.743 55.259 58.000 0.003 0.000 0.961 118 F CB 1.885 40.699 39.000 -0.310 0.000 1.239 118 F HN -0.154 nan 8.300 nan 0.000 0.448 119 P HA -0.073 nan 4.420 nan 0.000 0.228 119 P C 0.093 177.221 177.300 -0.287 0.000 1.151 119 P CA 0.943 63.758 63.100 -0.475 0.000 0.770 119 P CB 0.371 31.502 31.700 -0.948 0.000 0.786 120 V N 0.843 120.607 119.914 -0.251 0.000 2.465 120 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 120 V C 0.698 176.766 176.094 -0.043 0.000 1.045 120 V CA -0.068 62.200 62.300 -0.054 0.000 0.938 120 V CB 1.213 33.108 31.823 0.120 0.000 0.986 120 V HN 0.017 nan 8.190 nan 0.000 0.467 121 S N 3.413 119.121 115.700 0.012 0.000 2.578 121 S HA 0.733 5.203 4.470 -0.000 0.000 0.283 121 S C -0.231 174.387 174.600 0.030 0.000 1.195 121 S CA -0.595 57.544 58.200 -0.102 0.000 1.050 121 S CB 1.765 65.002 63.200 0.062 0.000 1.012 121 S HN 0.819 nan 8.310 nan 0.000 0.511 122 V N -0.138 119.725 119.914 -0.086 0.000 3.074 122 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 122 V C -0.626 175.477 176.094 0.015 0.000 1.117 122 V CA -1.430 60.897 62.300 0.045 0.000 1.014 122 V CB 1.320 33.191 31.823 0.079 0.000 1.057 122 V HN 0.533 nan 8.190 nan 0.000 0.438 123 K N 2.934 123.362 120.400 0.046 0.000 2.524 123 K HA 0.313 4.633 4.320 -0.000 0.000 0.279 123 K C -2.498 174.128 176.600 0.043 0.000 0.993 123 K CA -0.985 55.327 56.287 0.042 0.000 1.030 123 K CB -0.097 32.427 32.500 0.041 0.000 0.891 123 K HN 0.638 nan 8.250 nan 0.000 0.488 124 P HA 0.223 nan 4.420 nan 0.000 0.269 124 P C -0.497 176.839 177.300 0.059 0.000 1.209 124 P CA 0.069 63.197 63.100 0.046 0.000 0.776 124 P CB 0.924 32.648 31.700 0.040 0.000 0.876 125 G N 1.119 109.964 108.800 0.074 0.000 2.353 125 G HA2 0.058 4.018 3.960 -0.000 0.000 0.308 125 G HA3 0.058 4.018 3.960 -0.000 0.000 0.308 125 G C 0.331 175.295 174.900 0.107 0.000 1.418 125 G CA -0.347 44.800 45.100 0.077 0.000 0.966 125 G HN 0.366 nan 8.290 nan 0.000 0.638 126 E N 0.023 120.282 120.200 0.099 0.000 2.077 126 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 126 E C 1.128 177.812 176.600 0.139 0.000 0.989 126 E CA 1.705 58.177 56.400 0.120 0.000 0.800 126 E CB -0.006 29.748 29.700 0.090 0.000 0.746 126 E HN 0.588 nan 8.360 nan 0.000 0.452 127 E N -0.263 120.007 120.200 0.115 0.000 2.415 127 E HA -0.015 4.335 4.350 -0.000 0.000 0.260 127 E C 1.096 177.806 176.600 0.184 0.000 1.016 127 E CA 0.440 56.910 56.400 0.118 0.000 0.924 127 E CB 1.070 30.823 29.700 0.088 0.000 0.961 127 E HN 0.117 nan 8.360 nan 0.000 0.459 128 V N 3.144 123.169 119.914 0.185 0.000 2.667 128 V HA 0.066 4.186 4.120 -0.000 0.000 0.252 128 V C 1.071 177.441 176.094 0.459 0.000 1.065 128 V CA 1.114 63.597 62.300 0.305 0.000 1.083 128 V CB -0.484 31.292 31.823 -0.078 0.000 0.692 128 V HN 0.606 nan 8.190 nan 0.000 0.468 129 I N 3.278 124.012 120.570 0.273 0.000 2.862 129 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 129 I C -2.600 173.590 176.117 0.122 0.000 1.339 129 I CA -1.648 59.809 61.300 0.261 0.000 1.002 129 I CB 1.656 39.791 38.000 0.224 0.000 1.618 129 I HN 0.146 nan 8.210 nan 0.000 0.593 130 P HA 0.183 nan 4.420 nan 0.000 0.271 130 P C -0.907 176.378 177.300 -0.024 0.000 1.216 130 P CA -0.026 63.098 63.100 0.039 0.000 0.771 130 P CB 1.180 32.909 31.700 0.047 0.000 0.864 131 K N 1.654 122.035 120.400 -0.031 0.000 2.426 131 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 131 K C -0.133 176.440 176.600 -0.045 0.000 0.941 131 K CA -0.777 55.472 56.287 -0.063 0.000 0.808 131 K CB 1.483 33.946 32.500 -0.063 0.000 1.265 131 K HN 0.457 nan 8.250 nan 0.000 0.432 132 D N -0.009 120.360 120.400 -0.052 0.000 2.447 132 D HA -0.070 4.570 4.640 -0.000 0.000 0.265 132 D C 0.946 177.231 176.300 -0.025 0.000 1.250 132 D CA -0.327 53.655 54.000 -0.031 0.000 1.046 132 D CB 0.376 41.160 40.800 -0.027 0.000 1.095 132 D HN 0.657 nan 8.370 nan 0.000 0.555 133 E N -0.672 119.518 120.200 -0.016 0.000 2.265 133 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 133 E C 0.343 176.933 176.600 -0.016 0.000 0.996 133 E CA 0.846 57.238 56.400 -0.013 0.000 0.832 133 E CB -0.438 29.257 29.700 -0.008 0.000 0.756 133 E HN 0.320 nan 8.360 nan 0.000 0.491 134 N N 0.393 119.082 118.700 -0.018 0.000 2.268 134 N HA 0.084 4.824 4.740 -0.000 0.000 0.204 134 N C 0.816 176.309 175.510 -0.028 0.000 1.124 134 N CA 0.757 53.796 53.050 -0.019 0.000 0.838 134 N CB 1.182 39.661 38.487 -0.013 0.000 0.994 134 N HN 0.433 nan 8.380 nan 0.000 0.489 135 G N 0.752 109.530 108.800 -0.036 0.000 2.162 135 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 135 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 135 G C 0.075 174.936 174.900 -0.066 0.000 0.976 135 G CA 0.338 45.409 45.100 -0.049 0.000 0.655 135 G HN 0.234 nan 8.290 nan 0.000 0.533 136 K N 0.150 120.510 120.400 -0.067 0.000 2.118 136 K HA 0.676 4.995 4.320 -0.000 0.000 0.267 136 K C 1.098 177.596 176.600 -0.170 0.000 0.991 136 K CA -0.750 55.482 56.287 -0.093 0.000 0.916 136 K CB 0.827 33.298 32.500 -0.049 0.000 1.041 136 K HN 0.269 nan 8.250 nan 0.000 0.455 137 I N 2.950 123.335 120.570 -0.308 0.000 2.648 137 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 137 I C 0.180 175.959 176.117 -0.562 0.000 1.153 137 I CA 0.001 61.002 61.300 -0.498 0.000 1.426 137 I CB 0.309 37.825 38.000 -0.805 0.000 1.381 137 I HN 0.271 nan 8.210 nan 0.000 0.571 138 L N 7.459 128.486 121.223 -0.327 0.000 2.387 138 L HA 0.234 4.574 4.340 -0.000 0.000 0.267 138 L C -0.269 176.526 176.870 -0.124 0.000 1.197 138 L CA -0.334 54.404 54.840 -0.170 0.000 1.070 138 L CB -0.624 41.400 42.059 -0.058 0.000 1.349 138 L HN 0.364 nan 8.230 nan 0.000 0.422 139 F N 0.755 120.752 119.950 0.078 0.000 2.490 139 F HA 0.170 4.697 4.527 -0.000 0.000 0.336 139 F C 0.775 176.601 175.800 0.043 0.000 1.178 139 F CA -0.035 58.010 58.000 0.075 0.000 1.301 139 F CB 0.361 39.409 39.000 0.080 0.000 1.175 139 F HN 0.322 nan 8.300 nan 0.000 0.593 140 D N -0.986 119.562 120.400 0.247 0.000 2.493 140 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 140 D C -1.302 175.063 176.300 0.108 0.000 1.049 140 D CA -0.438 53.641 54.000 0.132 0.000 1.008 140 D CB 1.911 42.759 40.800 0.079 0.000 1.398 140 D HN 0.383 nan 8.370 nan 0.000 0.513 141 T N 0.854 115.451 114.554 0.073 0.000 2.791 141 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 141 T C -0.933 173.794 174.700 0.046 0.000 0.999 141 T CA -0.483 61.645 62.100 0.048 0.000 0.952 141 T CB 0.870 69.758 68.868 0.033 0.000 0.938 141 T HN 0.163 nan 8.240 nan 0.000 0.444 142 V N 2.901 122.843 119.914 0.047 0.000 2.733 142 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 142 V C -0.548 175.559 176.094 0.021 0.000 1.084 142 V CA -1.167 61.163 62.300 0.051 0.000 0.905 142 V CB 2.195 34.079 31.823 0.101 0.000 1.010 142 V HN 0.806 nan 8.190 nan 0.000 0.424 143 D N 3.586 123.995 120.400 0.014 0.000 2.346 143 D HA 0.161 4.801 4.640 -0.000 0.000 0.260 143 D C 1.056 177.357 176.300 0.002 0.000 1.252 143 D CA 0.177 54.176 54.000 -0.001 0.000 0.895 143 D CB 1.072 41.877 40.800 0.007 0.000 1.097 143 D HN 0.491 nan 8.370 nan 0.000 0.489 144 L N 3.025 124.233 121.223 -0.025 0.000 2.265 144 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 144 L C 2.335 179.253 176.870 0.080 0.000 1.117 144 L CA 0.481 55.314 54.840 -0.012 0.000 0.782 144 L CB -0.221 41.806 42.059 -0.053 0.000 0.914 144 L HN 0.545 nan 8.230 nan 0.000 0.441 145 C N -0.471 118.868 119.300 0.065 0.000 2.435 145 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 145 C C 3.080 178.150 174.990 0.134 0.000 1.321 145 C CA 0.694 59.781 59.018 0.116 0.000 1.752 145 C CB -0.910 26.866 27.740 0.060 0.000 1.959 145 C HN 0.622 nan 8.230 nan 0.000 0.500 146 A N 0.369 123.237 122.820 0.080 0.000 1.897 146 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 146 A C 2.193 179.818 177.584 0.068 0.000 1.181 146 A CA 2.304 54.379 52.037 0.064 0.000 0.620 146 A CB -1.011 18.014 19.000 0.042 0.000 0.821 146 A HN 0.537 nan 8.150 nan 0.000 0.443 147 T N -1.245 113.351 114.554 0.070 0.000 2.708 147 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 147 T C 1.651 176.400 174.700 0.082 0.000 1.037 147 T CA 1.182 63.314 62.100 0.053 0.000 1.146 147 T CB -0.375 68.482 68.868 -0.017 0.000 0.865 147 T HN 0.682 nan 8.240 nan 0.000 0.435 148 W N 2.068 123.357 121.300 -0.019 0.000 2.358 148 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 148 W C 1.898 178.432 176.519 0.025 0.000 1.208 148 W CA 1.297 58.641 57.345 -0.001 0.000 1.274 148 W CB -0.140 29.321 29.460 0.002 0.000 1.138 148 W HN 0.432 nan 8.180 nan 0.000 0.515 149 E N 0.135 120.357 120.200 0.036 0.000 2.153 149 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 149 E C 2.338 178.881 176.600 -0.095 0.000 0.988 149 E CA 1.319 57.698 56.400 -0.035 0.000 0.811 149 E CB -0.348 29.372 29.700 0.032 0.000 0.746 149 E HN 0.224 nan 8.360 nan 0.000 0.466 150 A N 0.893 123.670 122.820 -0.071 0.000 1.929 150 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 150 A C 2.104 179.621 177.584 -0.110 0.000 1.176 150 A CA 0.947 52.950 52.037 -0.057 0.000 0.628 150 A CB -0.189 18.805 19.000 -0.010 0.000 0.816 150 A HN 0.107 nan 8.150 nan 0.000 0.444 151 M N -0.140 119.325 119.600 -0.225 0.000 2.117 151 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 151 M C 1.852 177.944 176.300 -0.348 0.000 1.065 151 M CA 1.477 56.585 55.300 -0.319 0.000 1.114 151 M CB -1.425 30.780 32.600 -0.658 0.000 1.361 151 M HN 0.539 nan 8.290 nan 0.000 0.408 152 E N 0.206 120.164 120.200 -0.404 0.000 2.110 152 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 152 E C 1.970 178.565 176.600 -0.009 0.000 0.988 152 E CA 1.007 57.326 56.400 -0.135 0.000 0.804 152 E CB -0.123 29.541 29.700 -0.061 0.000 0.745 152 E HN 0.521 nan 8.360 nan 0.000 0.458 153 K N 0.101 120.472 120.400 -0.049 0.000 2.211 153 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 153 K C 2.096 178.676 176.600 -0.033 0.000 1.050 153 K CA 0.778 57.054 56.287 -0.018 0.000 0.945 153 K CB -0.027 32.459 32.500 -0.023 0.000 0.732 153 K HN 0.163 nan 8.250 nan 0.000 0.451 154 C N 0.985 120.248 119.300 -0.062 0.000 2.457 154 C HA -0.031 4.428 4.460 -0.000 0.000 0.278 154 C C 2.562 177.499 174.990 -0.088 0.000 1.309 154 C CA 0.449 59.423 59.018 -0.074 0.000 1.735 154 C CB -0.360 27.334 27.740 -0.077 0.000 1.992 154 C HN 0.479 nan 8.230 nan 0.000 0.493 155 K N 0.909 121.244 120.400 -0.108 0.000 2.057 155 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 155 K C 1.423 177.961 176.600 -0.104 0.000 1.050 155 K CA 1.637 57.830 56.287 -0.157 0.000 0.935 155 K CB -0.219 32.102 32.500 -0.299 0.000 0.715 155 K HN 0.337 nan 8.250 nan 0.000 0.439 156 D N 0.457 120.847 120.400 -0.018 0.000 2.218 156 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 156 D C 1.466 177.762 176.300 -0.007 0.000 0.976 156 D CA 1.150 55.166 54.000 0.028 0.000 0.853 156 D CB 0.034 40.887 40.800 0.089 0.000 0.939 156 D HN 0.375 nan 8.370 nan 0.000 0.481 157 A N -0.281 122.524 122.820 -0.024 0.000 2.238 157 A HA 0.360 4.680 4.320 -0.000 0.000 0.208 157 A C 1.803 179.363 177.584 -0.039 0.000 1.177 157 A CA 1.105 53.126 52.037 -0.027 0.000 0.804 157 A CB -0.207 18.776 19.000 -0.029 0.000 0.823 157 A HN 0.241 nan 8.150 nan 0.000 0.482 158 G N -1.081 107.682 108.800 -0.061 0.000 2.162 158 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 158 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 158 G C 0.768 175.627 174.900 -0.067 0.000 0.976 158 G CA 0.555 45.606 45.100 -0.083 0.000 0.655 158 G HN 0.465 nan 8.290 nan 0.000 0.533 159 L N -0.360 120.827 121.223 -0.060 0.000 2.313 159 L HA 0.459 4.799 4.340 -0.000 0.000 0.214 159 L C 1.563 178.402 176.870 -0.053 0.000 1.119 159 L CA 1.162 55.975 54.840 -0.045 0.000 0.809 159 L CB -0.038 41.965 42.059 -0.095 0.000 0.933 159 L HN 0.571 nan 8.230 nan 0.000 0.449 160 A N -0.890 121.873 122.820 -0.096 0.000 2.375 160 A HA 0.424 4.744 4.320 -0.000 0.000 0.295 160 A C 0.406 177.893 177.584 -0.162 0.000 1.066 160 A CA -0.665 51.311 52.037 -0.101 0.000 0.722 160 A CB 1.202 20.148 19.000 -0.090 0.000 1.206 160 A HN -0.165 nan 8.150 nan 0.000 0.435 161 K N 0.727 120.988 120.400 -0.231 0.000 2.057 161 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 161 K C 0.319 176.748 176.600 -0.286 0.000 1.050 161 K CA 1.242 57.292 56.287 -0.396 0.000 0.935 161 K CB -0.054 32.022 32.500 -0.707 0.000 0.715 161 K HN 0.612 nan 8.250 nan 0.000 0.439 162 S N -0.007 115.575 115.700 -0.197 0.000 2.595 162 S HA 0.619 5.089 4.470 -0.000 0.000 0.281 162 S C -0.297 174.287 174.600 -0.027 0.000 1.117 162 S CA -0.964 57.200 58.200 -0.060 0.000 0.873 162 S CB 2.182 65.412 63.200 0.051 0.000 1.108 162 S HN 0.244 nan 8.310 nan 0.000 0.477 163 I N -1.161 119.418 120.570 0.015 0.000 2.689 163 I HA 1.032 5.202 4.170 -0.000 0.000 0.299 163 I C 0.037 176.300 176.117 0.244 0.000 1.059 163 I CA -0.786 60.542 61.300 0.047 0.000 1.055 163 I CB 1.921 39.809 38.000 -0.186 0.000 1.243 163 I HN 0.766 nan 8.210 nan 0.000 0.425 164 G N 3.088 112.040 108.800 0.252 0.000 2.706 164 G HA2 0.712 4.672 3.960 -0.000 0.000 0.307 164 G HA3 0.712 4.672 3.960 -0.000 0.000 0.307 164 G C -1.129 173.820 174.900 0.083 0.000 1.307 164 G CA -0.206 45.030 45.100 0.226 0.000 0.790 164 G HN 1.092 nan 8.290 nan 0.000 0.503 165 V N -3.055 116.762 119.914 -0.162 0.000 3.141 165 V HA 0.956 5.076 4.120 -0.000 0.000 0.312 165 V C -0.403 175.574 176.094 -0.196 0.000 1.157 165 V CA -0.618 61.423 62.300 -0.430 0.000 1.041 165 V CB 1.434 32.448 31.823 -1.349 0.000 1.071 165 V HN 1.363 nan 8.190 nan 0.000 0.441 166 S N 0.414 116.066 115.700 -0.080 0.000 2.540 166 S HA 0.565 5.035 4.470 -0.000 0.000 0.275 166 S C -0.218 174.617 174.600 0.393 0.000 1.123 166 S CA 0.056 58.381 58.200 0.208 0.000 0.907 166 S CB 0.839 64.198 63.200 0.264 0.000 1.081 166 S HN 1.340 nan 8.310 nan 0.000 0.476 167 N N 0.840 119.809 118.700 0.449 0.000 2.747 167 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 167 N C -1.333 174.328 175.510 0.251 0.000 1.107 167 N CA 0.673 53.987 53.050 0.440 0.000 0.707 167 N CB -1.279 37.502 38.487 0.490 0.000 1.054 167 N HN 0.351 nan 8.380 nan 0.000 0.555 168 F N 1.308 121.251 119.950 -0.012 0.000 2.399 168 F HA 0.406 4.933 4.527 -0.000 0.000 0.334 168 F C 1.162 176.934 175.800 -0.048 0.000 1.097 168 F CA -1.256 56.679 58.000 -0.109 0.000 1.076 168 F CB 0.816 39.755 39.000 -0.103 0.000 1.162 168 F HN 0.095 nan 8.300 nan 0.000 0.495 169 N N 0.871 119.537 118.700 -0.056 0.000 2.566 169 N HA 0.098 4.838 4.740 -0.000 0.000 0.299 169 N C 1.190 176.638 175.510 -0.104 0.000 1.277 169 N CA -0.257 52.771 53.050 -0.037 0.000 0.965 169 N CB -0.247 38.171 38.487 -0.114 0.000 1.142 169 N HN 0.615 nan 8.380 nan 0.000 0.596 170 H N -0.234 118.628 119.070 -0.348 0.000 2.290 170 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 170 H C 1.800 176.845 175.328 -0.471 0.000 1.087 170 H CA 2.018 57.700 56.048 -0.609 0.000 1.291 170 H CB 0.118 29.207 29.762 -1.121 0.000 1.369 170 H HN 0.649 nan 8.280 nan 0.000 0.492 171 R N 0.320 120.632 120.500 -0.313 0.000 2.083 171 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 171 R C 2.815 178.947 176.300 -0.280 0.000 1.137 171 R CA 1.578 57.517 56.100 -0.269 0.000 0.951 171 R CB -0.215 29.968 30.300 -0.195 0.000 0.851 171 R HN 0.336 nan 8.270 nan 0.000 0.434 172 L N 0.566 121.613 121.223 -0.294 0.000 2.093 172 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 172 L C 2.430 179.248 176.870 -0.086 0.000 1.085 172 L CA 0.946 55.595 54.840 -0.319 0.000 0.755 172 L CB -0.312 41.322 42.059 -0.708 0.000 0.904 172 L HN 0.284 nan 8.230 nan 0.000 0.435 173 L N -0.777 120.429 121.223 -0.028 0.000 2.056 173 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 173 L C 2.727 179.567 176.870 -0.050 0.000 1.078 173 L CA 1.012 55.880 54.840 0.047 0.000 0.749 173 L CB -0.517 41.642 42.059 0.168 0.000 0.901 173 L HN 0.260 nan 8.230 nan 0.000 0.433 174 E N -0.152 119.951 120.200 -0.162 0.000 2.110 174 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 174 E C 2.072 178.607 176.600 -0.110 0.000 0.988 174 E CA 1.302 57.620 56.400 -0.135 0.000 0.804 174 E CB -0.254 29.293 29.700 -0.255 0.000 0.745 174 E HN 0.485 nan 8.360 nan 0.000 0.458 175 M N 0.342 119.866 119.600 -0.128 0.000 2.108 175 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 175 M C 1.802 178.042 176.300 -0.101 0.000 1.066 175 M CA 1.483 56.719 55.300 -0.107 0.000 1.107 175 M CB 0.053 32.581 32.600 -0.121 0.000 1.356 175 M HN 0.004 nan 8.290 nan 0.000 0.406 176 I N 0.622 121.108 120.570 -0.139 0.000 2.193 176 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 176 I C 2.401 178.393 176.117 -0.208 0.000 1.084 176 I CA 1.227 62.376 61.300 -0.252 0.000 1.365 176 I CB -1.521 36.168 38.000 -0.519 0.000 1.064 176 I HN 0.408 nan 8.210 nan 0.000 0.410 177 L N 0.543 121.668 121.223 -0.162 0.000 2.127 177 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 177 L C 1.515 178.349 176.870 -0.060 0.000 1.089 177 L CA 1.628 56.407 54.840 -0.101 0.000 0.757 177 L CB -0.697 41.327 42.059 -0.057 0.000 0.899 177 L HN 0.381 nan 8.230 nan 0.000 0.434 178 N N -0.786 117.880 118.700 -0.055 0.000 2.280 178 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 178 N C 0.353 175.846 175.510 -0.029 0.000 1.109 178 N CA -0.210 52.819 53.050 -0.035 0.000 0.855 178 N CB 0.364 38.831 38.487 -0.032 0.000 0.974 178 N HN 0.162 nan 8.380 nan 0.000 0.482 179 K N 3.031 123.411 120.400 -0.033 0.000 2.484 179 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 179 K C -2.285 174.318 176.600 0.005 0.000 1.013 179 K CA -1.262 55.020 56.287 -0.008 0.000 1.029 179 K CB 0.507 33.015 32.500 0.014 0.000 0.902 179 K HN -0.046 nan 8.250 nan 0.000 0.481 180 P HA 0.022 nan 4.420 nan 0.000 0.268 180 P C 0.269 177.575 177.300 0.010 0.000 1.204 180 P CA 0.453 63.555 63.100 0.004 0.000 0.768 180 P CB 0.708 32.409 31.700 0.002 0.000 0.842 181 G N 1.745 110.546 108.800 0.001 0.000 2.155 181 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 181 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 181 G C 0.001 174.900 174.900 -0.002 0.000 0.983 181 G CA 0.023 45.120 45.100 -0.005 0.000 0.676 181 G HN 0.631 nan 8.290 nan 0.000 0.528 182 L N 0.189 121.422 121.223 0.017 0.000 2.601 182 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 182 L C 1.488 178.345 176.870 -0.023 0.000 1.219 182 L CA 1.804 56.673 54.840 0.049 0.000 0.915 182 L CB 0.560 42.649 42.059 0.049 0.000 1.160 182 L HN 0.275 nan 8.230 nan 0.000 0.494 183 K N 3.361 123.719 120.400 -0.071 0.000 2.262 183 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 183 K C -0.683 175.621 176.600 -0.494 0.000 1.058 183 K CA 0.289 56.352 56.287 -0.373 0.000 0.974 183 K CB 0.305 32.459 32.500 -0.577 0.000 0.910 183 K HN 0.588 nan 8.250 nan 0.000 0.484 184 Y N 1.268 121.686 120.300 0.196 0.000 2.373 184 Y HA 0.348 4.898 4.550 -0.000 0.000 0.336 184 Y C -0.695 175.431 175.900 0.377 0.000 0.979 184 Y CA -1.218 57.015 58.100 0.222 0.000 1.080 184 Y CB 1.620 40.176 38.460 0.160 0.000 1.190 184 Y HN -0.228 nan 8.280 nan 0.000 0.446 185 K N 3.821 124.432 120.400 0.351 0.000 2.168 185 K HA 0.333 4.653 4.320 -0.000 0.000 0.258 185 K C -2.589 174.162 176.600 0.252 0.000 1.010 185 K CA -1.621 54.773 56.287 0.179 0.000 0.929 185 K CB 0.204 32.738 32.500 0.057 0.000 0.998 185 K HN 0.281 nan 8.250 nan 0.000 0.479 186 P HA -0.068 nan 4.420 nan 0.000 0.271 186 P C 0.578 177.921 177.300 0.073 0.000 1.216 186 P CA -0.219 62.912 63.100 0.052 0.000 0.771 186 P CB 0.724 32.232 31.700 -0.321 0.000 0.864 187 V N 0.806 120.796 119.914 0.127 0.000 3.129 187 V HA 0.024 4.144 4.120 -0.000 0.000 0.259 187 V C 0.724 176.847 176.094 0.048 0.000 1.116 187 V CA 0.856 63.204 62.300 0.081 0.000 1.127 187 V CB -1.258 30.630 31.823 0.108 0.000 0.742 187 V HN 0.723 nan 8.190 nan 0.000 0.474 188 C N -1.132 118.194 119.300 0.044 0.000 3.320 188 C HA 0.771 5.231 4.460 -0.000 0.000 0.335 188 C C -1.095 173.900 174.990 0.008 0.000 1.430 188 C CA -0.591 58.450 59.018 0.038 0.000 1.271 188 C CB 1.094 28.883 27.740 0.082 0.000 1.609 188 C HN 0.394 nan 8.230 nan 0.000 0.457 189 N N 1.088 119.812 118.700 0.039 0.000 2.577 189 N HA 0.287 5.027 4.740 -0.000 0.000 0.275 189 N C -1.275 174.307 175.510 0.120 0.000 1.091 189 N CA 0.072 53.151 53.050 0.049 0.000 0.843 189 N CB 1.571 40.102 38.487 0.072 0.000 1.295 189 N HN 0.933 nan 8.380 nan 0.000 0.530 190 Q N 3.152 123.049 119.800 0.162 0.000 2.307 190 Q HA 0.493 4.833 4.340 -0.000 0.000 0.259 190 Q C -0.578 175.626 176.000 0.338 0.000 0.998 190 Q CA -0.423 55.531 55.803 0.251 0.000 0.923 190 Q CB 0.560 29.468 28.738 0.283 0.000 1.196 190 Q HN 0.479 nan 8.270 nan 0.000 0.416 191 V N 0.289 120.311 119.914 0.180 0.000 3.182 191 V HA 0.516 4.636 4.120 -0.000 0.000 0.308 191 V C -0.675 175.010 176.094 -0.682 0.000 1.240 191 V CA -1.244 61.037 62.300 -0.031 0.000 1.063 191 V CB 1.718 33.596 31.823 0.091 0.000 1.076 191 V HN 0.837 nan 8.190 nan 0.000 0.446 192 E N -0.027 119.613 120.200 -0.934 0.000 2.376 192 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 192 E C -1.115 175.325 176.600 -0.267 0.000 1.009 192 E CA -0.042 55.862 56.400 -0.828 0.000 0.902 192 E CB 0.882 30.299 29.700 -0.473 0.000 0.972 192 E HN 0.949 nan 8.360 nan 0.000 0.439 193 C N 6.991 126.207 119.300 -0.139 0.000 2.989 193 C HA 0.483 4.943 4.460 -0.000 0.000 0.397 193 C C -1.453 173.557 174.990 0.032 0.000 1.022 193 C CA -0.350 58.621 59.018 -0.077 0.000 1.232 193 C CB 0.464 28.195 27.740 -0.016 0.000 1.638 193 C HN 0.980 nan 8.230 nan 0.000 0.534 194 H N 2.365 121.551 119.070 0.193 0.000 2.902 194 H HA 0.363 4.919 4.556 -0.000 0.000 0.297 194 H C -2.843 172.570 175.328 0.143 0.000 1.406 194 H CA -1.093 55.057 56.048 0.171 0.000 1.134 194 H CB 0.437 30.292 29.762 0.156 0.000 1.833 194 H HN 0.100 nan 8.280 nan 0.000 0.527 195 P HA -0.137 nan 4.420 nan 0.000 0.218 195 P C 0.703 178.089 177.300 0.143 0.000 1.146 195 P CA 1.523 64.583 63.100 -0.068 0.000 0.813 195 P CB -0.065 31.441 31.700 -0.323 0.000 0.778 196 Y N -3.163 117.359 120.300 0.369 0.000 2.511 196 Y HA 0.290 4.840 4.550 -0.000 0.000 0.279 196 Y C 0.682 176.714 175.900 0.220 0.000 1.157 196 Y CA -0.254 58.011 58.100 0.274 0.000 1.300 196 Y CB -0.313 38.290 38.460 0.238 0.000 1.052 196 Y HN -0.113 nan 8.280 nan 0.000 0.529 197 F N 1.228 121.151 119.950 -0.046 0.000 3.159 197 F HA 0.186 4.713 4.527 -0.000 0.000 0.394 197 F C 0.266 175.900 175.800 -0.276 0.000 1.214 197 F CA -1.108 56.743 58.000 -0.248 0.000 1.241 197 F CB 0.040 38.797 39.000 -0.405 0.000 2.238 197 F HN -0.069 nan 8.300 nan 0.000 0.658 198 N N 1.122 119.708 118.700 -0.190 0.000 2.521 198 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 198 N C 0.388 175.818 175.510 -0.133 0.000 1.146 198 N CA 0.495 53.504 53.050 -0.068 0.000 0.893 198 N CB -0.108 38.437 38.487 0.097 0.000 0.975 198 N HN 0.525 nan 8.380 nan 0.000 0.451 199 Q N -1.098 118.523 119.800 -0.298 0.000 2.461 199 Q HA -0.300 4.040 4.340 -0.000 0.000 0.264 199 Q C 0.820 176.745 176.000 -0.125 0.000 1.085 199 Q CA 0.599 56.285 55.803 -0.194 0.000 1.006 199 Q CB -1.174 27.540 28.738 -0.040 0.000 1.437 199 Q HN 0.550 nan 8.270 nan 0.000 0.514 200 R N 1.531 121.941 120.500 -0.150 0.000 2.133 200 R HA -0.180 4.160 4.340 -0.000 0.000 0.245 200 R C 1.746 177.972 176.300 -0.123 0.000 1.137 200 R CA 2.321 58.353 56.100 -0.114 0.000 0.947 200 R CB -0.086 30.146 30.300 -0.114 0.000 0.865 200 R HN 0.492 nan 8.270 nan 0.000 0.437 201 K N 0.021 120.295 120.400 -0.209 0.000 2.002 201 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 201 K C 2.149 178.669 176.600 -0.133 0.000 1.048 201 K CA 1.461 57.542 56.287 -0.342 0.000 0.930 201 K CB -0.393 31.652 32.500 -0.759 0.000 0.714 201 K HN 0.083 nan 8.250 nan 0.000 0.438 202 L N 1.471 122.732 121.223 0.062 0.000 2.083 202 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 202 L C 2.090 179.106 176.870 0.243 0.000 1.083 202 L CA 1.232 56.272 54.840 0.333 0.000 0.752 202 L CB -0.499 41.741 42.059 0.301 0.000 0.899 202 L HN 0.109 nan 8.230 nan 0.000 0.433 203 L N -0.506 120.778 121.223 0.102 0.000 2.017 203 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 203 L C 2.079 178.981 176.870 0.054 0.000 1.073 203 L CA 1.971 56.845 54.840 0.056 0.000 0.745 203 L CB -1.109 40.947 42.059 -0.006 0.000 0.894 203 L HN 0.306 nan 8.230 nan 0.000 0.432 204 D N -1.110 119.318 120.400 0.046 0.000 2.144 204 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 204 D C 2.023 178.383 176.300 0.100 0.000 0.984 204 D CA 1.328 55.352 54.000 0.040 0.000 0.834 204 D CB -0.187 40.619 40.800 0.011 0.000 0.955 204 D HN 0.423 nan 8.370 nan 0.000 0.465 205 F N 1.320 121.318 119.950 0.081 0.000 2.134 205 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 205 F C 2.286 178.138 175.800 0.085 0.000 1.097 205 F CA 0.987 59.075 58.000 0.147 0.000 1.264 205 F CB -0.471 38.727 39.000 0.330 0.000 1.001 205 F HN -0.023 nan 8.300 nan 0.000 0.479 206 C N 1.136 120.422 119.300 -0.022 0.000 2.432 206 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 206 C C 2.719 177.604 174.990 -0.174 0.000 1.249 206 C CA 1.345 60.279 59.018 -0.140 0.000 1.725 206 C CB -1.135 26.616 27.740 0.018 0.000 2.028 206 C HN 0.451 nan 8.230 nan 0.000 0.477 207 K N 1.480 121.821 120.400 -0.098 0.000 2.063 207 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 207 K C 2.154 178.679 176.600 -0.125 0.000 1.048 207 K CA 1.936 58.169 56.287 -0.090 0.000 0.928 207 K CB -0.365 32.103 32.500 -0.054 0.000 0.713 207 K HN 0.663 nan 8.250 nan 0.000 0.442 208 S N 0.759 116.363 115.700 -0.160 0.000 2.469 208 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 208 S C 1.337 175.807 174.600 -0.215 0.000 0.998 208 S CA 0.917 59.021 58.200 -0.161 0.000 0.957 208 S CB 0.067 63.190 63.200 -0.128 0.000 0.764 208 S HN 0.091 nan 8.310 nan 0.000 0.514 209 K N 0.930 121.144 120.400 -0.310 0.000 2.414 209 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 209 K C -0.101 176.393 176.600 -0.176 0.000 1.026 209 K CA 0.394 56.515 56.287 -0.275 0.000 1.108 209 K CB -0.266 31.977 32.500 -0.428 0.000 0.855 209 K HN 0.361 nan 8.250 nan 0.000 0.517 210 D N 1.266 121.581 120.400 -0.142 0.000 2.708 210 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 210 D C -0.936 175.311 176.300 -0.087 0.000 1.146 210 D CA 0.485 54.426 54.000 -0.098 0.000 0.662 210 D CB -1.307 39.446 40.800 -0.078 0.000 1.059 210 D HN 0.309 nan 8.370 nan 0.000 0.428 211 I N 0.226 120.736 120.570 -0.100 0.000 2.354 211 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 211 I C 0.592 176.686 176.117 -0.038 0.000 0.989 211 I CA -1.260 60.000 61.300 -0.067 0.000 1.188 211 I CB 1.819 39.770 38.000 -0.082 0.000 1.342 211 I HN -0.220 nan 8.210 nan 0.000 0.457 212 V N 7.121 127.027 119.914 -0.014 0.000 2.488 212 V HA 0.148 4.268 4.120 -0.000 0.000 0.277 212 V C 0.150 176.262 176.094 0.030 0.000 1.046 212 V CA -0.350 61.952 62.300 0.003 0.000 0.986 212 V CB 1.441 33.270 31.823 0.009 0.000 0.989 212 V HN 0.487 nan 8.190 nan 0.000 0.475 213 L N 6.537 127.779 121.223 0.033 0.000 2.265 213 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 213 L C -0.549 176.361 176.870 0.068 0.000 1.058 213 L CA -0.199 54.674 54.840 0.056 0.000 0.809 213 L CB 1.289 43.377 42.059 0.048 0.000 1.179 213 L HN 0.440 nan 8.230 nan 0.000 0.429 214 V N 5.222 125.197 119.914 0.101 0.000 2.398 214 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 214 V C 0.381 176.552 176.094 0.129 0.000 1.026 214 V CA -0.555 61.823 62.300 0.130 0.000 0.868 214 V CB 1.362 33.294 31.823 0.181 0.000 0.982 214 V HN 0.880 nan 8.190 nan 0.000 0.443 215 A N 5.686 128.571 122.820 0.108 0.000 2.260 215 A HA 0.764 5.084 4.320 -0.000 0.000 0.308 215 A C -0.700 176.983 177.584 0.166 0.000 1.254 215 A CA -0.368 51.718 52.037 0.082 0.000 0.874 215 A CB 0.218 19.260 19.000 0.070 0.000 1.153 215 A HN 0.954 nan 8.150 nan 0.000 0.527 216 Y N 0.160 120.546 120.300 0.142 0.000 2.567 216 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 216 Y C 0.624 176.610 175.900 0.143 0.000 1.106 216 Y CA -1.395 56.782 58.100 0.128 0.000 1.157 216 Y CB 0.792 39.333 38.460 0.135 0.000 1.277 216 Y HN 0.757 nan 8.280 nan 0.000 0.490 217 S N -0.632 115.323 115.700 0.425 0.000 3.533 217 S HA -0.269 4.201 4.470 -0.000 0.000 0.347 217 S C 1.065 175.801 174.600 0.227 0.000 1.101 217 S CA 0.744 59.099 58.200 0.257 0.000 1.009 217 S CB -1.652 61.737 63.200 0.315 0.000 0.916 217 S HN 1.205 nan 8.310 nan 0.000 0.496 218 A N -0.248 122.696 122.820 0.206 0.000 2.172 218 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 218 A C 1.417 179.086 177.584 0.142 0.000 1.154 218 A CA 1.109 53.270 52.037 0.206 0.000 0.701 218 A CB -0.192 18.906 19.000 0.165 0.000 0.789 218 A HN 0.650 nan 8.150 nan 0.000 0.465 219 L N -1.836 119.429 121.223 0.070 0.000 2.910 219 L HA 0.360 4.700 4.340 -0.000 0.000 0.252 219 L C 1.335 178.151 176.870 -0.089 0.000 1.195 219 L CA 0.423 55.268 54.840 0.008 0.000 1.003 219 L CB 0.189 42.264 42.059 0.026 0.000 1.328 219 L HN 0.473 nan 8.230 nan 0.000 0.540 220 G N 0.122 108.816 108.800 -0.178 0.000 2.179 220 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 220 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 220 G C 0.236 174.738 174.900 -0.664 0.000 0.990 220 G CA 0.401 45.233 45.100 -0.446 0.000 0.646 220 G HN 0.736 nan 8.290 nan 0.000 0.517 221 S N -1.903 113.590 115.700 -0.345 0.000 3.832 221 S HA -0.098 4.372 4.470 -0.000 0.000 0.719 221 S C 0.731 175.145 174.600 -0.309 0.000 1.382 221 S CA 1.353 59.334 58.200 -0.364 0.000 1.406 221 S CB -1.374 61.508 63.200 -0.531 0.000 0.425 221 S HN 2.265 nan 8.310 nan 0.000 0.834 222 H N 1.046 120.093 119.070 -0.039 0.000 2.545 222 H HA 0.328 4.884 4.556 -0.000 0.000 0.282 222 H C 1.390 176.703 175.328 -0.025 0.000 1.020 222 H CA 0.963 57.000 56.048 -0.019 0.000 1.243 222 H CB -0.431 29.367 29.762 0.060 0.000 1.377 222 H HN 0.828 nan 8.280 nan 0.000 0.581 223 R N -0.078 120.404 120.500 -0.029 0.000 3.758 223 R HA -0.221 4.119 4.340 -0.000 0.000 0.299 223 R C -0.345 176.085 176.300 0.216 0.000 1.182 223 R CA 0.979 57.102 56.100 0.037 0.000 0.809 223 R CB -1.963 28.317 30.300 -0.034 0.000 1.249 223 R HN 0.714 nan 8.270 nan 0.000 0.497 224 E N 1.634 122.154 120.200 0.533 0.000 2.354 224 E HA 0.081 4.431 4.350 -0.000 0.000 0.269 224 E C -0.305 176.440 176.600 0.240 0.000 1.036 224 E CA -0.031 56.564 56.400 0.325 0.000 0.876 224 E CB 0.670 30.517 29.700 0.245 0.000 1.009 224 E HN 0.148 nan 8.360 nan 0.000 0.416 225 E N 3.597 123.824 120.200 0.044 0.000 2.222 225 E HA 0.197 4.547 4.350 -0.000 0.000 0.272 225 E C -1.814 174.591 176.600 -0.325 0.000 0.982 225 E CA -1.851 54.502 56.400 -0.079 0.000 0.842 225 E CB 1.254 30.914 29.700 -0.066 0.000 1.144 225 E HN 0.444 nan 8.360 nan 0.000 0.397 226 P HA 0.016 nan 4.420 nan 0.000 0.253 226 P C 0.006 177.199 177.300 -0.177 0.000 1.459 226 P CA 0.077 62.991 63.100 -0.310 0.000 0.908 226 P CB -0.064 31.437 31.700 -0.332 0.000 1.470 227 W N 0.280 121.626 121.300 0.076 0.000 2.379 227 W HA -0.042 4.618 4.660 -0.000 0.000 0.307 227 W C 0.765 177.364 176.519 0.133 0.000 1.200 227 W CA 0.043 57.462 57.345 0.122 0.000 1.297 227 W CB -0.309 29.274 29.460 0.205 0.000 1.140 227 W HN -0.276 nan 8.180 nan 0.000 0.507 228 V N 1.119 121.243 119.914 0.351 0.000 2.459 228 V HA 0.075 4.195 4.120 -0.000 0.000 0.295 228 V C -0.684 175.504 176.094 0.157 0.000 1.029 228 V CA -0.947 61.493 62.300 0.233 0.000 0.874 228 V CB 1.431 33.348 31.823 0.158 0.000 0.985 228 V HN -0.173 nan 8.190 nan 0.000 0.438 229 D N 7.160 127.650 120.400 0.151 0.000 2.363 229 D HA 0.146 4.786 4.640 -0.000 0.000 0.263 229 D C -0.870 175.488 176.300 0.098 0.000 1.258 229 D CA -1.481 52.582 54.000 0.105 0.000 0.907 229 D CB 1.351 42.209 40.800 0.096 0.000 1.107 229 D HN 0.291 nan 8.370 nan 0.000 0.495 230 P HA -0.183 nan 4.420 nan 0.000 0.222 230 P C 0.300 177.633 177.300 0.055 0.000 1.142 230 P CA 0.799 63.931 63.100 0.053 0.000 0.788 230 P CB 0.280 31.998 31.700 0.031 0.000 0.767 231 N N 0.034 118.767 118.700 0.055 0.000 2.461 231 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 231 N C 0.540 176.087 175.510 0.061 0.000 1.134 231 N CA 0.278 53.356 53.050 0.046 0.000 0.878 231 N CB -0.085 38.421 38.487 0.032 0.000 0.972 231 N HN 0.288 nan 8.380 nan 0.000 0.456 232 S N 1.080 116.843 115.700 0.104 0.000 2.565 232 S HA 0.411 4.881 4.470 -0.000 0.000 0.276 232 S C -2.552 172.156 174.600 0.181 0.000 1.326 232 S CA -1.285 57.008 58.200 0.156 0.000 1.045 232 S CB 1.113 64.502 63.200 0.314 0.000 0.918 232 S HN -0.088 nan 8.310 nan 0.000 0.505 233 P HA 0.133 nan 4.420 nan 0.000 0.267 233 P C -0.968 176.511 177.300 0.299 0.000 1.200 233 P CA -0.387 62.808 63.100 0.160 0.000 0.772 233 P CB 0.313 32.017 31.700 0.006 0.000 0.855 234 V N 4.884 124.927 119.914 0.215 0.000 2.353 234 V HA 0.003 4.123 4.120 -0.000 0.000 0.264 234 V C 1.662 177.875 176.094 0.199 0.000 1.049 234 V CA -0.104 62.290 62.300 0.156 0.000 0.896 234 V CB 0.421 32.290 31.823 0.077 0.000 1.025 234 V HN 0.569 nan 8.190 nan 0.000 0.475 235 L N 5.874 127.206 121.223 0.182 0.000 1.978 235 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 235 L C 2.009 178.845 176.870 -0.056 0.000 1.075 235 L CA 2.180 57.017 54.840 -0.005 0.000 0.767 235 L CB -0.356 41.631 42.059 -0.119 0.000 0.890 235 L HN 0.612 nan 8.230 nan 0.000 0.434 236 L N -0.744 120.460 121.223 -0.031 0.000 2.447 236 L HA -0.193 4.147 4.340 -0.000 0.000 0.225 236 L C 1.806 178.678 176.870 0.003 0.000 1.148 236 L CA 1.002 55.829 54.840 -0.021 0.000 0.808 236 L CB -0.653 41.400 42.059 -0.010 0.000 0.928 236 L HN 0.464 nan 8.230 nan 0.000 0.448 237 E N -0.756 119.463 120.200 0.031 0.000 2.463 237 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 237 E C 0.346 176.984 176.600 0.062 0.000 1.041 237 E CA -0.302 56.125 56.400 0.045 0.000 0.879 237 E CB 0.205 29.939 29.700 0.056 0.000 0.997 237 E HN 0.303 nan 8.360 nan 0.000 0.478 238 D N 1.994 122.429 120.400 0.058 0.000 2.425 238 D HA -0.023 4.617 4.640 -0.000 0.000 0.247 238 D C -1.293 175.034 176.300 0.044 0.000 1.147 238 D CA -1.652 52.398 54.000 0.082 0.000 0.879 238 D CB 1.454 42.266 40.800 0.020 0.000 1.179 238 D HN -0.066 nan 8.370 nan 0.000 0.456 239 P HA -0.188 nan 4.420 nan 0.000 0.214 239 P C 1.737 179.051 177.300 0.024 0.000 1.163 239 P CA 0.761 63.883 63.100 0.036 0.000 0.889 239 P CB 0.215 31.939 31.700 0.040 0.000 0.790 240 V N 0.689 120.618 119.914 0.024 0.000 2.255 240 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 240 V C 2.942 179.036 176.094 -0.000 0.000 1.051 240 V CA 1.766 64.072 62.300 0.011 0.000 1.018 240 V CB -1.370 30.456 31.823 0.005 0.000 0.641 240 V HN 0.008 nan 8.190 nan 0.000 0.445 241 L N -0.877 120.333 121.223 -0.022 0.000 2.046 241 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 241 L C 2.625 179.493 176.870 -0.003 0.000 1.077 241 L CA 1.644 56.467 54.840 -0.028 0.000 0.747 241 L CB -0.754 41.267 42.059 -0.064 0.000 0.896 241 L HN 0.406 nan 8.230 nan 0.000 0.432 242 C N -0.447 118.854 119.300 0.001 0.000 2.435 242 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 242 C C 3.106 178.102 174.990 0.010 0.000 1.321 242 C CA 0.579 59.600 59.018 0.006 0.000 1.752 242 C CB -0.968 26.778 27.740 0.009 0.000 1.959 242 C HN 0.606 nan 8.230 nan 0.000 0.500 243 A N 0.583 123.412 122.820 0.014 0.000 1.855 243 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 243 A C 2.066 179.666 177.584 0.026 0.000 1.191 243 A CA 1.337 53.383 52.037 0.015 0.000 0.613 243 A CB -0.690 18.319 19.000 0.016 0.000 0.829 243 A HN 0.559 nan 8.150 nan 0.000 0.442 244 L N -0.535 120.716 121.223 0.047 0.000 2.127 244 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 244 L C 3.021 179.964 176.870 0.122 0.000 1.089 244 L CA 0.978 55.883 54.840 0.109 0.000 0.757 244 L CB -0.503 41.626 42.059 0.116 0.000 0.899 244 L HN 0.464 nan 8.230 nan 0.000 0.434 245 A N -0.129 122.720 122.820 0.048 0.000 1.898 245 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 245 A C 2.369 179.951 177.584 -0.003 0.000 1.181 245 A CA 1.514 53.556 52.037 0.009 0.000 0.620 245 A CB -0.263 18.732 19.000 -0.007 0.000 0.819 245 A HN 0.304 nan 8.150 nan 0.000 0.442 246 K N -0.434 119.965 120.400 -0.002 0.000 2.062 246 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 246 K C 2.198 178.777 176.600 -0.035 0.000 1.051 246 K CA 1.407 57.684 56.287 -0.018 0.000 0.941 246 K CB -0.160 32.332 32.500 -0.014 0.000 0.719 246 K HN 0.489 nan 8.250 nan 0.000 0.440 247 K N 0.439 120.815 120.400 -0.040 0.000 2.103 247 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 247 K C 1.456 177.921 176.600 -0.225 0.000 1.048 247 K CA 1.440 57.654 56.287 -0.122 0.000 0.930 247 K CB 0.037 32.461 32.500 -0.127 0.000 0.716 247 K HN 0.304 nan 8.250 nan 0.000 0.444 248 H N -0.119 118.895 119.070 -0.092 0.000 2.586 248 H HA 0.149 4.705 4.556 -0.000 0.000 0.273 248 H C -0.148 175.062 175.328 -0.196 0.000 0.997 248 H CA 0.253 56.206 56.048 -0.158 0.000 1.177 248 H CB 0.605 30.204 29.762 -0.272 0.000 1.471 248 H HN 0.137 nan 8.280 nan 0.000 0.538 249 K N 1.123 121.491 120.400 -0.053 0.000 3.096 249 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 249 K C 0.307 176.842 176.600 -0.109 0.000 1.043 249 K CA 0.337 56.584 56.287 -0.066 0.000 0.758 249 K CB -0.338 32.130 32.500 -0.052 0.000 1.260 249 K HN 0.232 nan 8.250 nan 0.000 0.481 250 R N -0.526 119.886 120.500 -0.147 0.000 2.845 250 R HA 0.448 4.788 4.340 -0.000 0.000 0.112 250 R C 0.703 176.944 176.300 -0.097 0.000 1.012 250 R CA 0.405 56.387 56.100 -0.196 0.000 0.744 250 R CB -0.086 29.935 30.300 -0.464 0.000 0.926 250 R HN 0.322 nan 8.270 nan 0.000 0.376 251 T N -2.126 112.381 114.554 -0.078 0.000 2.864 251 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 251 T C -2.458 172.237 174.700 -0.007 0.000 1.166 251 T CA -1.619 60.467 62.100 -0.024 0.000 1.007 251 T CB 2.572 71.441 68.868 0.002 0.000 1.219 251 T HN 0.005 nan 8.240 nan 0.000 0.506 252 P HA 0.048 nan 4.420 nan 0.000 0.218 252 P C 1.606 178.915 177.300 0.014 0.000 1.149 252 P CA 1.332 64.433 63.100 0.001 0.000 0.817 252 P CB -0.198 31.498 31.700 -0.007 0.000 0.785 253 A N -0.426 122.410 122.820 0.026 0.000 1.877 253 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 253 A C 2.190 179.818 177.584 0.074 0.000 1.186 253 A CA 1.378 53.442 52.037 0.045 0.000 0.620 253 A CB -1.640 17.392 19.000 0.054 0.000 0.822 253 A HN 0.105 nan 8.150 nan 0.000 0.443 254 L N -0.196 121.082 121.223 0.093 0.000 2.083 254 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 254 L C 2.380 179.404 176.870 0.255 0.000 1.083 254 L CA 0.743 55.691 54.840 0.181 0.000 0.752 254 L CB -0.448 41.735 42.059 0.206 0.000 0.899 254 L HN 0.346 nan 8.230 nan 0.000 0.433 255 I N 0.083 120.756 120.570 0.171 0.000 2.252 255 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 255 I C 2.837 179.026 176.117 0.120 0.000 1.102 255 I CA 1.571 62.967 61.300 0.160 0.000 1.385 255 I CB -1.508 36.533 38.000 0.069 0.000 1.064 255 I HN 0.173 nan 8.210 nan 0.000 0.414 256 A N 0.937 123.803 122.820 0.078 0.000 1.933 256 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 256 A C 2.413 180.082 177.584 0.142 0.000 1.175 256 A CA 1.293 53.380 52.037 0.083 0.000 0.628 256 A CB -0.711 18.314 19.000 0.042 0.000 0.814 256 A HN 0.397 nan 8.150 nan 0.000 0.444 257 L N -1.627 119.653 121.223 0.095 0.000 2.044 257 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 257 L C 2.723 179.585 176.870 -0.014 0.000 1.075 257 L CA 1.452 56.320 54.840 0.046 0.000 0.747 257 L CB -0.408 41.656 42.059 0.008 0.000 0.903 257 L HN 0.318 nan 8.230 nan 0.000 0.435 258 R N -0.268 120.205 120.500 -0.045 0.000 2.120 258 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 258 R C 2.257 178.529 176.300 -0.046 0.000 1.123 258 R CA 1.434 57.432 56.100 -0.170 0.000 0.975 258 R CB -0.829 29.258 30.300 -0.354 0.000 0.866 258 R HN 0.322 nan 8.270 nan 0.000 0.446 259 Y N 0.966 121.227 120.300 -0.065 0.000 2.081 259 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 259 Y C 1.862 177.741 175.900 -0.035 0.000 1.163 259 Y CA 2.110 60.188 58.100 -0.036 0.000 1.135 259 Y CB -0.278 38.176 38.460 -0.010 0.000 0.970 259 Y HN 0.132 nan 8.280 nan 0.000 0.498 260 Q N 0.319 120.050 119.800 -0.115 0.000 2.050 260 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 260 Q C 2.543 178.446 176.000 -0.161 0.000 0.980 260 Q CA 1.837 57.524 55.803 -0.193 0.000 0.840 260 Q CB -0.797 27.922 28.738 -0.031 0.000 0.898 260 Q HN 0.569 nan 8.270 nan 0.000 0.424 261 L N 0.645 121.802 121.223 -0.110 0.000 2.081 261 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 261 L C 2.308 179.123 176.870 -0.093 0.000 1.080 261 L CA 1.353 56.143 54.840 -0.084 0.000 0.754 261 L CB -0.412 41.586 42.059 -0.101 0.000 0.893 261 L HN 0.325 nan 8.230 nan 0.000 0.433 262 Q N -0.156 119.567 119.800 -0.128 0.000 2.451 262 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 262 Q C 1.459 177.379 176.000 -0.134 0.000 0.947 262 Q CA 0.326 56.063 55.803 -0.110 0.000 0.937 262 Q CB 0.240 28.924 28.738 -0.089 0.000 1.025 262 Q HN 0.579 nan 8.270 nan 0.000 0.511 263 R N -1.246 119.133 120.500 -0.202 0.000 2.468 263 R HA 0.261 4.601 4.340 -0.000 0.000 0.280 263 R C 0.640 176.859 176.300 -0.134 0.000 0.963 263 R CA 0.579 56.558 56.100 -0.202 0.000 1.083 263 R CB 0.346 30.436 30.300 -0.349 0.000 1.200 263 R HN 0.088 nan 8.270 nan 0.000 0.541 264 G N 0.868 109.609 108.800 -0.099 0.000 2.136 264 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 264 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 264 G C -0.136 174.735 174.900 -0.048 0.000 0.989 264 G CA 0.099 45.163 45.100 -0.061 0.000 0.682 264 G HN 0.184 nan 8.290 nan 0.000 0.522 265 V N 0.510 120.388 119.914 -0.060 0.000 2.472 265 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 265 V C 0.811 176.909 176.094 0.006 0.000 1.037 265 V CA -0.857 61.425 62.300 -0.029 0.000 0.908 265 V CB 1.957 33.749 31.823 -0.052 0.000 0.985 265 V HN 0.192 nan 8.190 nan 0.000 0.454 266 V N 5.383 125.322 119.914 0.042 0.000 2.461 266 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 266 V C 0.040 176.185 176.094 0.085 0.000 1.047 266 V CA -0.114 62.234 62.300 0.080 0.000 0.955 266 V CB 1.641 33.531 31.823 0.113 0.000 0.988 266 V HN 0.613 nan 8.190 nan 0.000 0.471 267 V N 7.388 127.349 119.914 0.080 0.000 2.555 267 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 267 V C -0.372 175.776 176.094 0.091 0.000 1.038 267 V CA -0.512 61.837 62.300 0.083 0.000 0.887 267 V CB 1.823 33.684 31.823 0.063 0.000 0.991 267 V HN 0.731 nan 8.190 nan 0.000 0.434 268 L N 5.740 127.028 121.223 0.107 0.000 2.343 268 L HA 0.889 5.229 4.340 -0.000 0.000 0.275 268 L C 0.028 176.982 176.870 0.141 0.000 1.056 268 L CA -0.547 54.352 54.840 0.100 0.000 0.804 268 L CB 1.780 43.898 42.059 0.097 0.000 1.203 268 L HN 0.769 nan 8.230 nan 0.000 0.440 269 A N 2.898 125.818 122.820 0.167 0.000 2.414 269 A HA 0.514 4.834 4.320 -0.000 0.000 0.286 269 A C -1.097 176.541 177.584 0.090 0.000 1.073 269 A CA -0.642 51.504 52.037 0.181 0.000 0.727 269 A CB 1.514 20.698 19.000 0.306 0.000 1.215 269 A HN 0.507 nan 8.150 nan 0.000 0.430 270 K N 1.454 121.864 120.400 0.016 0.000 2.159 270 K HA 0.741 5.061 4.320 -0.000 0.000 0.266 270 K C -1.038 175.613 176.600 0.084 0.000 0.975 270 K CA -0.037 56.184 56.287 -0.110 0.000 0.865 270 K CB 1.488 33.920 32.500 -0.114 0.000 1.087 270 K HN 0.859 nan 8.250 nan 0.000 0.446 271 S N 3.809 119.646 115.700 0.228 0.000 2.570 271 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 271 S C -1.181 173.715 174.600 0.494 0.000 1.143 271 S CA -0.523 57.874 58.200 0.329 0.000 0.921 271 S CB 0.396 63.757 63.200 0.269 0.000 1.108 271 S HN 0.511 nan 8.310 nan 0.000 0.456 272 Y N 2.505 122.861 120.300 0.093 0.000 2.467 272 Y HA 0.406 4.956 4.550 -0.000 0.000 0.250 272 Y C 1.176 177.107 175.900 0.053 0.000 1.155 272 Y CA -0.522 57.628 58.100 0.083 0.000 1.249 272 Y CB 0.284 38.756 38.460 0.020 0.000 1.146 272 Y HN 0.638 nan 8.280 nan 0.000 0.524 273 N N 1.831 120.647 118.700 0.193 0.000 2.439 273 N HA -0.053 4.687 4.740 -0.000 0.000 0.243 273 N C 1.215 176.770 175.510 0.076 0.000 1.088 273 N CA 0.302 53.419 53.050 0.112 0.000 0.940 273 N CB 0.587 39.132 38.487 0.097 0.000 1.180 273 N HN 0.465 nan 8.380 nan 0.000 0.505 274 E N 2.580 122.806 120.200 0.043 0.000 2.253 274 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 274 E C 0.495 177.111 176.600 0.026 0.000 1.014 274 E CA 1.539 57.948 56.400 0.014 0.000 0.823 274 E CB 0.404 30.106 29.700 0.003 0.000 0.736 274 E HN 0.626 nan 8.360 nan 0.000 0.478 275 Q N -0.458 119.367 119.800 0.041 0.000 2.259 275 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 275 Q C 2.070 178.108 176.000 0.064 0.000 0.938 275 Q CA 0.570 56.399 55.803 0.045 0.000 0.872 275 Q CB -0.084 28.677 28.738 0.037 0.000 0.971 275 Q HN 0.261 nan 8.270 nan 0.000 0.494 276 R N 0.310 120.856 120.500 0.077 0.000 2.235 276 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 276 R C 2.163 178.547 176.300 0.140 0.000 1.059 276 R CA 0.427 56.586 56.100 0.099 0.000 0.997 276 R CB -0.022 30.338 30.300 0.099 0.000 0.884 276 R HN 0.213 nan 8.270 nan 0.000 0.462 277 I N 0.042 120.689 120.570 0.128 0.000 2.333 277 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 277 I C 2.289 178.531 176.117 0.209 0.000 1.106 277 I CA 0.911 62.306 61.300 0.158 0.000 1.411 277 I CB -0.105 37.897 38.000 0.003 0.000 1.082 277 I HN 0.058 nan 8.210 nan 0.000 0.420 278 R N 0.522 121.092 120.500 0.117 0.000 2.092 278 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 278 R C 2.115 178.470 176.300 0.092 0.000 1.119 278 R CA 1.111 57.267 56.100 0.093 0.000 0.970 278 R CB -0.568 29.765 30.300 0.055 0.000 0.864 278 R HN 0.511 nan 8.270 nan 0.000 0.440 279 Q N 0.730 120.587 119.800 0.096 0.000 2.084 279 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 279 Q C 1.442 177.498 176.000 0.093 0.000 0.978 279 Q CA 1.344 57.198 55.803 0.085 0.000 0.844 279 Q CB 0.030 28.814 28.738 0.077 0.000 0.898 279 Q HN 0.240 nan 8.270 nan 0.000 0.426 280 N N 0.466 119.248 118.700 0.135 0.000 2.192 280 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 280 N C 1.765 177.264 175.510 -0.019 0.000 1.013 280 N CA 1.615 54.741 53.050 0.127 0.000 0.863 280 N CB -0.399 38.274 38.487 0.311 0.000 0.990 280 N HN 0.376 nan 8.380 nan 0.000 0.430 281 V N -1.264 118.609 119.914 -0.068 0.000 3.444 281 V HA -0.031 4.089 4.120 -0.000 0.000 0.271 281 V C 1.574 177.662 176.094 -0.010 0.000 1.188 281 V CA 0.988 63.201 62.300 -0.145 0.000 1.168 281 V CB -0.755 30.985 31.823 -0.139 0.000 0.810 281 V HN 0.135 nan 8.190 nan 0.000 0.500 282 Q N -0.242 119.573 119.800 0.024 0.000 2.482 282 Q HA 0.082 4.422 4.340 -0.000 0.000 0.209 282 Q C 2.124 178.192 176.000 0.113 0.000 0.961 282 Q CA 0.840 56.710 55.803 0.110 0.000 0.945 282 Q CB 0.374 29.194 28.738 0.137 0.000 1.012 282 Q HN 0.633 nan 8.270 nan 0.000 0.515 283 V N -0.079 119.747 119.914 -0.146 0.000 2.688 283 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 283 V C 0.908 176.650 176.094 -0.587 0.000 1.084 283 V CA 1.552 63.608 62.300 -0.407 0.000 1.103 283 V CB -0.267 31.187 31.823 -0.615 0.000 0.688 283 V HN 0.317 nan 8.190 nan 0.000 0.480 284 F N 0.049 119.943 119.950 -0.093 0.000 2.765 284 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 284 F C 2.047 177.825 175.800 -0.037 0.000 1.111 284 F CA 0.127 58.072 58.000 -0.092 0.000 1.359 284 F CB -0.116 38.858 39.000 -0.044 0.000 1.097 284 F HN 0.267 nan 8.300 nan 0.000 0.577 285 E N -0.186 120.120 120.200 0.177 0.000 2.472 285 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 285 E C -0.118 176.662 176.600 0.301 0.000 1.033 285 E CA 0.225 56.767 56.400 0.237 0.000 0.886 285 E CB 0.301 30.155 29.700 0.257 0.000 0.944 285 E HN 0.377 nan 8.360 nan 0.000 0.492 286 F N -0.929 119.041 119.950 0.034 0.000 2.754 286 F HA 0.567 5.094 4.527 -0.000 0.000 0.320 286 F C -1.281 174.516 175.800 -0.005 0.000 1.156 286 F CA -1.295 56.718 58.000 0.022 0.000 0.950 286 F CB 1.016 40.019 39.000 0.005 0.000 1.388 286 F HN -0.383 nan 8.300 nan 0.000 0.485 287 Q N 0.771 120.598 119.800 0.046 0.000 2.456 287 Q HA 0.686 5.026 4.340 -0.000 0.000 0.284 287 Q C -1.795 174.241 176.000 0.060 0.000 1.061 287 Q CA -1.048 54.715 55.803 -0.066 0.000 0.799 287 Q CB 3.461 32.202 28.738 0.005 0.000 1.445 287 Q HN 0.660 nan 8.270 nan 0.000 0.411 288 L N 1.043 122.275 121.223 0.015 0.000 2.334 288 L HA 0.550 4.890 4.340 -0.000 0.000 0.276 288 L C 0.446 177.377 176.870 0.102 0.000 1.014 288 L CA -0.799 54.092 54.840 0.085 0.000 0.815 288 L CB 1.800 43.900 42.059 0.068 0.000 1.268 288 L HN 0.769 nan 8.230 nan 0.000 0.428 289 T N -2.389 112.247 114.554 0.137 0.000 2.816 289 T HA 0.095 4.445 4.350 -0.000 0.000 0.282 289 T C 1.278 176.026 174.700 0.081 0.000 0.993 289 T CA -0.149 62.011 62.100 0.100 0.000 0.994 289 T CB 1.261 70.189 68.868 0.100 0.000 1.025 289 T HN 0.716 nan 8.240 nan 0.000 0.529 290 S N 0.221 115.957 115.700 0.060 0.000 2.400 290 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 290 S C 1.771 176.406 174.600 0.058 0.000 1.025 290 S CA 1.239 59.470 58.200 0.052 0.000 0.993 290 S CB -0.858 62.364 63.200 0.037 0.000 0.808 290 S HN 0.939 nan 8.310 nan 0.000 0.478 291 E N 1.594 121.830 120.200 0.059 0.000 2.152 291 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 291 E C 1.807 178.447 176.600 0.067 0.000 0.983 291 E CA 1.033 57.466 56.400 0.055 0.000 0.818 291 E CB -0.427 29.300 29.700 0.046 0.000 0.758 291 E HN 0.694 nan 8.360 nan 0.000 0.467 292 E N 0.281 120.534 120.200 0.089 0.000 2.152 292 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 292 E C 2.084 178.746 176.600 0.102 0.000 0.983 292 E CA 0.794 57.255 56.400 0.102 0.000 0.818 292 E CB -0.002 29.790 29.700 0.153 0.000 0.758 292 E HN 0.299 nan 8.360 nan 0.000 0.467 293 M N 0.731 120.404 119.600 0.121 0.000 2.200 293 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 293 M C 1.882 178.276 176.300 0.156 0.000 1.066 293 M CA 1.418 56.827 55.300 0.182 0.000 1.127 293 M CB -0.493 32.196 32.600 0.148 0.000 1.379 293 M HN -0.017 nan 8.290 nan 0.000 0.420 294 K N 0.065 120.523 120.400 0.096 0.000 2.148 294 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 294 K C 2.089 178.718 176.600 0.049 0.000 1.050 294 K CA 1.269 57.598 56.287 0.070 0.000 0.942 294 K CB -0.171 32.359 32.500 0.049 0.000 0.724 294 K HN 0.260 nan 8.250 nan 0.000 0.446 295 A N 1.523 124.368 122.820 0.041 0.000 1.898 295 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 295 A C 2.092 179.662 177.584 -0.023 0.000 1.181 295 A CA 1.197 53.244 52.037 0.017 0.000 0.620 295 A CB -0.514 18.500 19.000 0.024 0.000 0.819 295 A HN 0.159 nan 8.150 nan 0.000 0.442 296 I N -0.128 120.404 120.570 -0.063 0.000 2.315 296 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 296 I C 1.624 177.604 176.117 -0.227 0.000 1.117 296 I CA 1.211 62.359 61.300 -0.253 0.000 1.404 296 I CB -0.549 37.124 38.000 -0.545 0.000 1.071 296 I HN 0.205 nan 8.210 nan 0.000 0.419 297 D N 1.322 121.709 120.400 -0.023 0.000 2.149 297 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 297 D C 2.200 178.511 176.300 0.018 0.000 0.990 297 D CA 1.538 55.578 54.000 0.067 0.000 0.839 297 D CB -0.505 40.360 40.800 0.109 0.000 0.948 297 D HN 0.398 nan 8.370 nan 0.000 0.460 298 G N 0.154 108.958 108.800 0.008 0.000 2.559 298 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 298 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 298 G C 1.476 176.393 174.900 0.028 0.000 1.126 298 G CA -0.009 45.099 45.100 0.014 0.000 0.778 298 G HN 0.279 nan 8.290 nan 0.000 0.543 299 L N 0.119 121.356 121.223 0.025 0.000 2.599 299 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 299 L C 0.949 177.936 176.870 0.195 0.000 1.141 299 L CA -0.434 54.471 54.840 0.108 0.000 0.877 299 L CB -0.377 41.717 42.059 0.059 0.000 1.009 299 L HN 0.074 nan 8.230 nan 0.000 0.447 300 N N 1.243 120.004 118.700 0.101 0.000 2.418 300 N HA -0.088 4.652 4.740 -0.000 0.000 0.277 300 N C 1.091 176.647 175.510 0.076 0.000 1.317 300 N CA 0.277 53.383 53.050 0.094 0.000 0.922 300 N CB 0.482 38.971 38.487 0.002 0.000 1.194 300 N HN -0.009 nan 8.380 nan 0.000 0.485 301 R N 2.515 123.082 120.500 0.112 0.000 2.246 301 R HA 0.022 4.361 4.340 -0.000 0.000 0.199 301 R C 0.344 176.665 176.300 0.035 0.000 0.984 301 R CA 0.119 56.218 56.100 -0.002 0.000 1.015 301 R CB -0.834 29.360 30.300 -0.176 0.000 0.930 301 R HN 0.781 nan 8.270 nan 0.000 0.475 302 N N -0.470 118.281 118.700 0.085 0.000 2.741 302 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 302 N C -1.462 174.271 175.510 0.371 0.000 1.115 302 N CA 0.604 53.716 53.050 0.104 0.000 0.724 302 N CB -0.705 37.779 38.487 -0.005 0.000 1.090 302 N HN -0.081 nan 8.380 nan 0.000 0.558 303 V N 0.901 121.008 119.914 0.322 0.000 2.417 303 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 303 V C 0.745 176.750 176.094 -0.147 0.000 1.024 303 V CA -0.674 61.674 62.300 0.079 0.000 0.861 303 V CB 1.601 33.377 31.823 -0.078 0.000 0.985 303 V HN 0.180 nan 8.190 nan 0.000 0.436 304 R N 2.691 122.943 120.500 -0.413 0.000 2.298 304 R HA 0.260 4.600 4.340 -0.000 0.000 0.310 304 R C 0.061 176.180 176.300 -0.301 0.000 1.068 304 R CA -0.169 55.505 56.100 -0.710 0.000 0.957 304 R CB 0.569 30.383 30.300 -0.809 0.000 1.003 304 R HN 0.700 nan 8.270 nan 0.000 0.454 305 Y N 3.228 123.453 120.300 -0.125 0.000 2.206 305 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 305 Y C 0.721 176.622 175.900 0.003 0.000 1.123 305 Y CA 0.909 58.994 58.100 -0.023 0.000 1.142 305 Y CB 0.292 38.749 38.460 -0.004 0.000 1.006 305 Y HN 0.376 nan 8.280 nan 0.000 0.518 306 L N 1.292 122.609 121.223 0.157 0.000 2.287 306 L HA 0.215 4.555 4.340 -0.000 0.000 0.280 306 L C 1.037 177.982 176.870 0.124 0.000 1.055 306 L CA -0.133 54.814 54.840 0.178 0.000 0.863 306 L CB 0.852 43.050 42.059 0.231 0.000 1.245 306 L HN 0.151 nan 8.230 nan 0.000 0.432 307 T N -0.800 113.896 114.554 0.235 0.000 3.057 307 T HA 0.126 4.476 4.350 -0.000 0.000 0.254 307 T C 1.039 176.167 174.700 0.713 0.000 1.094 307 T CA -0.186 62.155 62.100 0.402 0.000 1.088 307 T CB -0.059 69.012 68.868 0.340 0.000 0.934 307 T HN 0.435 nan 8.240 nan 0.000 0.497 308 L N 2.381 123.928 121.223 0.539 0.000 3.742 308 L HA -0.221 4.119 4.340 -0.000 0.000 0.431 308 L C 0.722 177.921 176.870 0.548 0.000 1.220 308 L CA 0.494 55.650 54.840 0.526 0.000 0.863 308 L CB -1.987 40.358 42.059 0.475 0.000 1.751 308 L HN 0.480 nan 8.230 nan 0.000 0.922 309 D N 0.326 120.961 120.400 0.391 0.000 2.351 309 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 309 D C 1.741 178.078 176.300 0.062 0.000 0.968 309 D CA 1.461 55.574 54.000 0.188 0.000 0.899 309 D CB -0.229 40.652 40.800 0.135 0.000 0.907 309 D HN 0.805 nan 8.370 nan 0.000 0.514 310 I N -3.641 116.953 120.570 0.040 0.000 2.756 310 I HA -0.060 4.110 4.170 -0.000 0.000 0.262 310 I C 0.898 176.971 176.117 -0.073 0.000 1.225 310 I CA 0.757 61.993 61.300 -0.107 0.000 1.472 310 I CB -0.541 37.301 38.000 -0.263 0.000 1.094 310 I HN -0.244 nan 8.210 nan 0.000 0.454 311 F N 2.178 122.291 119.950 0.272 0.000 2.693 311 F HA 0.509 5.036 4.527 -0.000 0.000 0.303 311 F C 1.648 177.532 175.800 0.141 0.000 1.097 311 F CA -0.638 57.615 58.000 0.421 0.000 1.330 311 F CB -0.504 38.769 39.000 0.455 0.000 1.067 311 F HN 0.002 nan 8.300 nan 0.000 0.565 312 A N -0.207 122.559 122.820 -0.090 0.000 2.425 312 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 312 A C 1.422 178.863 177.584 -0.239 0.000 1.077 312 A CA 0.813 52.504 52.037 -0.577 0.000 0.781 312 A CB -0.285 18.336 19.000 -0.631 0.000 1.020 312 A HN 0.729 nan 8.150 nan 0.000 0.494 313 G N 0.855 109.506 108.800 -0.248 0.000 2.905 313 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.199 313 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.199 313 G C -1.974 172.793 174.900 -0.220 0.000 1.370 313 G CA -0.101 44.888 45.100 -0.184 0.000 0.966 313 G HN 0.835 nan 8.290 nan 0.000 0.522 314 P HA 0.350 nan 4.420 nan 0.000 0.269 314 P C -1.869 175.337 177.300 -0.156 0.000 1.215 314 P CA -0.818 62.093 63.100 -0.315 0.000 0.780 314 P CB 0.605 32.025 31.700 -0.468 0.000 0.898 315 P HA -0.153 nan 4.420 nan 0.000 0.217 315 P C 0.561 177.779 177.300 -0.136 0.000 1.148 315 P CA 1.382 64.416 63.100 -0.109 0.000 0.828 315 P CB -0.018 31.621 31.700 -0.102 0.000 0.783 316 N N -2.254 116.340 118.700 -0.176 0.000 2.383 316 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 316 N C 0.080 175.402 175.510 -0.313 0.000 1.141 316 N CA -0.094 52.793 53.050 -0.270 0.000 0.851 316 N CB -0.710 37.586 38.487 -0.320 0.000 0.976 316 N HN 0.225 nan 8.380 nan 0.000 0.465 317 Y N 4.044 124.171 120.300 -0.288 0.000 2.721 317 Y HA 0.043 4.593 4.550 -0.000 0.000 0.329 317 Y C -1.159 174.523 175.900 -0.364 0.000 1.211 317 Y CA -1.588 56.348 58.100 -0.273 0.000 1.512 317 Y CB 0.860 39.254 38.460 -0.110 0.000 1.249 317 Y HN 0.082 nan 8.280 nan 0.000 0.549 318 P HA -0.092 nan 4.420 nan 0.000 0.224 318 P C 0.394 177.319 177.300 -0.624 0.000 1.157 318 P CA 1.089 63.641 63.100 -0.915 0.000 0.799 318 P CB 0.139 31.210 31.700 -1.049 0.000 0.809 319 F N 0.085 119.642 119.950 -0.655 0.000 2.664 319 F HA 0.255 4.782 4.527 -0.000 0.000 0.301 319 F C 2.009 177.819 175.800 0.016 0.000 1.126 319 F CA -0.193 57.667 58.000 -0.232 0.000 1.373 319 F CB -1.025 37.892 39.000 -0.138 0.000 1.042 319 F HN -0.121 nan 8.300 nan 0.000 0.535 320 S N -1.347 114.447 115.700 0.157 0.000 2.439 320 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 320 S C 0.524 175.198 174.600 0.123 0.000 1.029 320 S CA 0.113 58.439 58.200 0.209 0.000 0.946 320 S CB 0.009 63.336 63.200 0.211 0.000 0.797 320 S HN 0.183 nan 8.310 nan 0.000 0.504 321 D N 1.405 121.844 120.400 0.064 0.000 2.344 321 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 321 D C 1.156 177.509 176.300 0.088 0.000 1.134 321 D CA -0.148 53.870 54.000 0.030 0.000 0.930 321 D CB 0.467 41.232 40.800 -0.059 0.000 1.175 321 D HN 0.197 nan 8.370 nan 0.000 0.437 322 E N 0.220 120.474 120.200 0.090 0.000 2.070 322 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 322 E C -0.200 176.559 176.600 0.266 0.000 1.004 322 E CA 1.438 57.936 56.400 0.164 0.000 0.805 322 E CB 0.160 29.968 29.700 0.179 0.000 0.744 322 E HN 0.559 nan 8.360 nan 0.000 0.451 323 Y N 0.000 120.300 120.300 0.000 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 323 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758