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 3knk_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.154 176.300 -0.244 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 K N 0.477 120.547 120.400 -0.550 0.000 2.378 2 K HA 0.092 4.412 4.320 0.000 0.000 0.250 2 K C 0.896 177.381 176.600 -0.192 0.000 1.125 2 K CA 1.108 56.998 56.287 -0.661 0.000 1.192 2 K CB -0.423 32.036 32.500 -0.068 0.000 0.751 2 K HN 0.612 nan 8.250 nan 0.000 0.502 3 G N 2.110 110.787 108.800 -0.204 0.000 3.211 3 G HA2 0.786 4.746 3.960 0.000 0.000 0.167 3 G HA3 0.786 4.746 3.960 0.000 0.000 0.167 3 G C -0.670 174.277 174.900 0.078 0.000 1.212 3 G CA -0.655 44.510 45.100 0.108 0.000 0.928 3 G HN 0.608 nan 8.290 nan 0.000 0.607 4 I N -1.035 119.598 120.570 0.105 0.000 5.426 4 I HA -0.009 4.161 4.170 0.000 0.000 0.315 4 I C -1.160 174.978 176.117 0.035 0.000 1.965 4 I CA -0.447 60.890 61.300 0.062 0.000 1.487 4 I CB -0.440 37.531 38.000 -0.048 0.000 3.245 4 I HN 0.493 nan 8.210 nan 0.000 0.523 5 L N 7.394 128.623 121.223 0.011 0.000 2.439 5 L HA 0.857 5.197 4.340 0.000 0.000 0.269 5 L C 1.097 177.757 176.870 -0.350 0.000 1.179 5 L CA 0.699 55.414 54.840 -0.209 0.000 0.828 5 L CB 0.615 42.495 42.059 -0.299 0.000 1.106 5 L HN 0.789 nan 8.230 nan 0.000 0.467 6 G N 0.912 109.378 108.800 -0.557 0.000 2.706 6 G HA2 0.669 4.629 3.960 0.000 0.000 0.307 6 G HA3 0.669 4.629 3.960 0.000 0.000 0.307 6 G C -1.468 173.228 174.900 -0.341 0.000 1.307 6 G CA -0.362 44.529 45.100 -0.348 0.000 0.790 6 G HN 0.512 nan 8.290 nan 0.000 0.503 7 V N -1.914 117.970 119.914 -0.050 0.000 2.876 7 V HA 0.732 4.852 4.120 0.000 0.000 0.312 7 V C -0.329 175.765 176.094 0.000 0.000 1.085 7 V CA -1.283 61.002 62.300 -0.025 0.000 0.945 7 V CB 1.889 33.756 31.823 0.072 0.000 1.017 7 V HN 0.864 nan 8.190 nan 0.000 0.428 8 K N 2.313 122.705 120.400 -0.014 0.000 2.206 8 K HA 0.436 4.756 4.320 0.000 0.000 0.268 8 K C 0.612 177.213 176.600 0.001 0.000 1.111 8 K CA -0.079 56.203 56.287 -0.009 0.000 0.955 8 K CB 1.223 33.710 32.500 -0.022 0.000 1.406 8 K HN 0.781 nan 8.250 nan 0.000 0.427 9 V N 3.221 123.141 119.914 0.011 0.000 2.216 9 V HA 0.123 4.243 4.120 0.000 0.000 0.242 9 V C 0.765 176.860 176.094 0.002 0.000 1.042 9 V CA 2.161 64.468 62.300 0.012 0.000 0.991 9 V CB -0.364 31.469 31.823 0.017 0.000 0.633 9 V HN 0.894 nan 8.190 nan 0.000 0.449 10 G N -0.555 108.244 108.800 -0.001 0.000 2.494 10 G HA2 0.587 4.547 3.960 0.000 0.000 0.308 10 G HA3 0.587 4.547 3.960 0.000 0.000 0.308 10 G C -1.043 173.851 174.900 -0.010 0.000 1.263 10 G CA -0.396 44.700 45.100 -0.007 0.000 0.840 10 G HN 1.285 nan 8.290 nan 0.000 0.479 11 M N -0.541 119.050 119.600 -0.015 0.000 2.426 11 M HA 0.746 5.226 4.480 0.000 0.000 0.289 11 M C -0.721 175.563 176.300 -0.027 0.000 1.168 11 M CA -0.534 54.755 55.300 -0.020 0.000 0.933 11 M CB 2.039 34.627 32.600 -0.020 0.000 1.750 11 M HN 1.100 nan 8.290 nan 0.000 0.494 12 T N -0.514 114.019 114.554 -0.035 0.000 2.590 12 T HA 0.833 5.183 4.350 0.000 0.000 0.282 12 T C -0.688 173.972 174.700 -0.066 0.000 0.989 12 T CA -1.091 60.979 62.100 -0.050 0.000 1.091 12 T CB 1.501 70.337 68.868 -0.053 0.000 1.460 12 T HN 1.084 nan 8.240 nan 0.000 0.499 13 R N -0.156 120.283 120.500 -0.101 0.000 2.950 13 R HA 0.922 5.262 4.340 0.000 0.000 0.253 13 R C -1.009 175.180 176.300 -0.186 0.000 1.168 13 R CA -1.246 54.776 56.100 -0.130 0.000 1.014 13 R CB 1.324 31.535 30.300 -0.148 0.000 1.228 13 R HN 0.959 nan 8.270 nan 0.000 0.487 14 I N -2.627 117.818 120.570 -0.209 0.000 2.841 14 I HA 0.475 4.645 4.170 0.000 0.000 0.298 14 I C -1.165 174.822 176.117 -0.217 0.000 1.304 14 I CA -1.321 59.838 61.300 -0.235 0.000 1.019 14 I CB 1.790 39.742 38.000 -0.079 0.000 1.282 14 I HN 0.429 nan 8.210 nan 0.000 0.432 15 F N 2.847 122.799 119.950 0.003 0.000 2.472 15 F HA 0.587 5.114 4.527 -0.000 0.000 0.312 15 F C 0.784 176.585 175.800 0.002 0.000 1.256 15 F CA -0.123 57.878 58.000 0.002 0.000 1.275 15 F CB 0.310 39.311 39.000 0.002 0.000 1.228 15 F HN 0.460 nan 8.300 nan 0.000 0.567 16 R N 0.892 121.527 120.500 0.224 0.000 2.879 16 R HA 0.102 4.442 4.340 0.000 0.000 0.291 16 R C -0.889 175.463 176.300 0.087 0.000 1.246 16 R CA -0.274 55.895 56.100 0.115 0.000 1.083 16 R CB 0.984 31.326 30.300 0.070 0.000 1.274 16 R HN 0.798 nan 8.270 nan 0.000 0.393 17 D N 0.781 121.218 120.400 0.063 0.000 4.018 17 D HA -0.231 4.409 4.640 0.000 0.000 0.207 17 D C -0.334 175.983 176.300 0.027 0.000 1.219 17 D CA 2.156 56.176 54.000 0.034 0.000 2.366 17 D CB -0.332 40.485 40.800 0.029 0.000 1.202 17 D HN 0.668 nan 8.370 nan 0.000 0.414 18 D N -1.017 119.416 120.400 0.054 0.000 3.706 18 D HA 0.099 4.739 4.640 0.000 0.000 0.189 18 D C -0.973 175.380 176.300 0.088 0.000 1.335 18 D CA 0.053 54.082 54.000 0.048 0.000 1.472 18 D CB -0.200 40.594 40.800 -0.009 0.000 1.083 18 D HN 0.506 nan 8.370 nan 0.000 0.828 19 R N -0.090 120.500 120.500 0.150 0.000 2.994 19 R HA 0.601 4.941 4.340 0.000 0.000 0.219 19 R C -0.085 176.289 176.300 0.124 0.000 1.645 19 R CA -0.542 55.632 56.100 0.124 0.000 1.362 19 R CB -0.249 30.092 30.300 0.067 0.000 1.572 19 R HN 0.002 nan 8.270 nan 0.000 0.659 20 A N 1.690 124.622 122.820 0.187 0.000 1.933 20 A HA -0.000 4.320 4.320 0.000 0.000 0.334 20 A C 0.859 178.425 177.584 -0.030 0.000 1.084 20 A CA 0.876 52.918 52.037 0.008 0.000 1.478 20 A CB -1.209 17.767 19.000 -0.040 0.000 0.670 20 A HN 0.787 nan 8.150 nan 0.000 0.273 21 V N 1.149 121.045 119.914 -0.029 0.000 2.732 21 V HA 0.755 4.875 4.120 0.000 0.000 0.297 21 V C -1.977 174.082 176.094 -0.058 0.000 1.060 21 V CA -1.999 60.285 62.300 -0.027 0.000 1.038 21 V CB 1.460 33.278 31.823 -0.008 0.000 1.003 21 V HN 0.659 nan 8.190 nan 0.000 0.481 22 P HA 0.562 nan 4.420 nan 0.000 0.303 22 P C -0.982 176.295 177.300 -0.039 0.000 1.350 22 P CA -0.486 62.583 63.100 -0.051 0.000 0.880 22 P CB 1.973 33.648 31.700 -0.041 0.000 1.018 23 V N 0.004 119.893 119.914 -0.041 0.000 2.769 23 V HA 0.682 4.802 4.120 0.000 0.000 0.312 23 V C 0.023 176.103 176.094 -0.024 0.000 1.061 23 V CA -0.686 61.597 62.300 -0.029 0.000 0.931 23 V CB 1.724 33.532 31.823 -0.025 0.000 1.010 23 V HN 0.450 nan 8.190 nan 0.000 0.433 24 T N 2.553 117.096 114.554 -0.017 0.000 2.779 24 T HA 0.632 4.982 4.350 0.000 0.000 0.280 24 T C -0.318 174.379 174.700 -0.004 0.000 0.987 24 T CA -0.202 61.890 62.100 -0.013 0.000 0.966 24 T CB 1.265 70.124 68.868 -0.015 0.000 0.933 24 T HN 0.680 nan 8.240 nan 0.000 0.442 25 V N 5.966 125.879 119.914 -0.001 0.000 2.785 25 V HA 0.549 4.669 4.120 0.000 0.000 0.300 25 V C 0.096 176.200 176.094 0.017 0.000 1.062 25 V CA -0.697 61.609 62.300 0.009 0.000 1.029 25 V CB 1.152 32.981 31.823 0.009 0.000 1.024 25 V HN 0.697 nan 8.190 nan 0.000 0.477 26 I N 2.280 122.868 120.570 0.030 0.000 3.660 26 I HA 0.635 4.805 4.170 0.000 0.000 0.287 26 I C -0.867 175.286 176.117 0.060 0.000 1.142 26 I CA -0.950 60.374 61.300 0.040 0.000 1.121 26 I CB 1.725 39.755 38.000 0.050 0.000 1.373 26 I HN 0.513 nan 8.210 nan 0.000 0.473 27 L N 1.369 122.644 121.223 0.086 0.000 2.868 27 L HA 0.461 4.801 4.340 0.000 0.000 0.235 27 L C -0.971 176.037 176.870 0.229 0.000 0.993 27 L CA -0.070 54.848 54.840 0.129 0.000 1.070 27 L CB 0.263 42.401 42.059 0.130 0.000 1.371 27 L HN 0.649 nan 8.230 nan 0.000 0.554 28 A N 3.025 125.962 122.820 0.195 0.000 3.003 28 A HA 0.739 5.059 4.320 0.000 0.000 0.301 28 A C 0.944 178.662 177.584 0.222 0.000 1.280 28 A CA 0.072 52.278 52.037 0.281 0.000 0.973 28 A CB -0.545 18.527 19.000 0.121 0.000 1.110 28 A HN 0.901 nan 8.150 nan 0.000 0.590 29 G N 0.636 109.531 108.800 0.157 0.000 2.670 29 G HA2 0.340 4.300 3.960 0.000 0.000 0.233 29 G HA3 0.340 4.300 3.960 0.000 0.000 0.233 29 G C -2.230 172.649 174.900 -0.035 0.000 1.251 29 G CA -0.710 44.400 45.100 0.016 0.000 0.849 29 G HN 0.284 nan 8.290 nan 0.000 0.588 30 P HA -0.150 nan 4.420 nan 0.000 0.210 30 P C -0.173 177.095 177.300 -0.053 0.000 0.974 30 P CA 0.574 63.645 63.100 -0.049 0.000 0.899 30 P CB -0.362 31.300 31.700 -0.064 0.000 0.907 31 C N 6.750 126.057 119.300 0.011 0.000 2.250 31 C HA 0.346 4.806 4.460 0.000 0.000 0.319 31 C C -1.962 173.043 174.990 0.026 0.000 1.124 31 C CA -1.960 57.089 59.018 0.051 0.000 1.527 31 C CB 0.639 28.462 27.740 0.139 0.000 2.001 31 C HN 0.404 nan 8.230 nan 0.000 0.435 32 P HA 0.208 nan 4.420 nan 0.000 0.279 32 P C 0.049 177.334 177.300 -0.026 0.000 1.239 32 P CA -0.114 62.985 63.100 -0.001 0.000 0.789 32 P CB 0.592 32.291 31.700 -0.003 0.000 0.933 33 V N 1.946 121.844 119.914 -0.027 0.000 2.715 33 V HA 0.263 4.383 4.120 0.000 0.000 0.299 33 V C 0.584 176.527 176.094 -0.252 0.000 1.054 33 V CA 0.016 62.254 62.300 -0.104 0.000 1.077 33 V CB 0.677 32.474 31.823 -0.043 0.000 0.972 33 V HN 0.451 nan 8.190 nan 0.000 0.484 34 V N 0.977 120.604 119.914 -0.479 0.000 2.872 34 V HA 0.662 4.782 4.120 0.000 0.000 0.367 34 V C -0.337 175.080 176.094 -1.129 0.000 1.343 34 V CA 0.267 62.085 62.300 -0.803 0.000 1.219 34 V CB -1.146 30.458 31.823 -0.365 0.000 1.308 34 V HN 1.411 nan 8.190 nan 0.000 0.610 35 Q N 0.661 119.675 119.800 -1.311 0.000 3.366 35 Q HA 0.203 4.543 4.340 0.000 0.000 0.147 35 Q C -1.612 174.260 176.000 -0.213 0.000 0.999 35 Q CA -0.306 55.089 55.803 -0.681 0.000 1.176 35 Q CB 0.632 29.134 28.738 -0.394 0.000 1.971 35 Q HN 0.670 nan 8.270 nan 0.000 0.586 36 R N 3.081 123.591 120.500 0.016 0.000 2.310 36 R HA 0.438 4.777 4.340 0.000 0.000 0.316 36 R C -0.675 175.598 176.300 -0.046 0.000 1.004 36 R CA -1.037 55.057 56.100 -0.010 0.000 0.900 36 R CB 1.046 31.374 30.300 0.047 0.000 1.152 36 R HN 0.331 nan 8.270 nan 0.000 0.513 37 R N 1.884 122.335 120.500 -0.082 0.000 2.484 37 R HA 0.048 4.388 4.340 0.000 0.000 0.293 37 R C 0.333 176.555 176.300 -0.130 0.000 1.023 37 R CA 0.366 56.377 56.100 -0.148 0.000 1.037 37 R CB 0.368 30.572 30.300 -0.159 0.000 0.951 37 R HN 0.623 nan 8.270 nan 0.000 0.418 38 T N -0.306 114.156 114.554 -0.153 0.000 2.908 38 T HA 0.414 4.764 4.350 0.000 0.000 0.290 38 T C -2.416 172.216 174.700 -0.112 0.000 1.034 38 T CA -2.421 59.618 62.100 -0.101 0.000 1.010 38 T CB 2.454 71.283 68.868 -0.066 0.000 1.068 38 T HN 0.155 nan 8.240 nan 0.000 0.481 39 P HA 0.080 nan 4.420 nan 0.000 0.301 39 P C 0.501 177.780 177.300 -0.035 0.000 1.560 39 P CA 0.579 63.657 63.100 -0.036 0.000 0.784 39 P CB -0.288 31.407 31.700 -0.008 0.000 1.715 40 E N -2.263 117.903 120.200 -0.056 0.000 2.068 40 E HA 0.003 4.353 4.350 0.000 0.000 0.172 40 E C 0.581 177.149 176.600 -0.054 0.000 0.875 40 E CA 0.179 56.555 56.400 -0.041 0.000 1.299 40 E CB -0.602 29.082 29.700 -0.026 0.000 2.459 40 E HN 0.092 nan 8.360 nan 0.000 0.729 41 K N 0.457 120.806 120.400 -0.085 0.000 2.287 41 K HA 0.188 4.508 4.320 0.000 0.000 0.199 41 K C 0.713 177.229 176.600 -0.139 0.000 1.061 41 K CA 1.163 57.394 56.287 -0.093 0.000 0.976 41 K CB 0.614 33.057 32.500 -0.095 0.000 0.898 41 K HN 0.039 nan 8.250 nan 0.000 0.492 42 D N -1.323 118.938 120.400 -0.232 0.000 2.449 42 D HA 0.067 4.707 4.640 0.000 0.000 0.255 42 D C 0.852 176.966 176.300 -0.311 0.000 1.121 42 D CA 0.617 54.378 54.000 -0.398 0.000 0.830 42 D CB 1.446 41.724 40.800 -0.869 0.000 1.280 42 D HN 0.278 nan 8.370 nan 0.000 0.522 43 G N 2.107 110.796 108.800 -0.184 0.000 2.155 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 43 G C 0.369 175.309 174.900 0.066 0.000 0.983 43 G CA 0.922 45.999 45.100 -0.037 0.000 0.676 43 G HN 0.551 nan 8.290 nan 0.000 0.528 44 Y N -2.443 117.858 120.300 0.001 0.000 2.734 44 Y HA 0.556 5.106 4.550 0.000 0.000 0.251 44 Y C 0.700 176.602 175.900 0.003 0.000 1.049 44 Y CA -0.489 57.613 58.100 0.003 0.000 1.103 44 Y CB -0.497 37.965 38.460 0.003 0.000 1.201 44 Y HN 0.165 nan 8.280 nan 0.000 0.618 45 T N 2.523 117.118 114.554 0.067 0.000 2.129 45 T HA 0.044 4.394 4.350 0.000 0.000 0.666 45 T C 0.072 174.836 174.700 0.106 0.000 0.984 45 T CA 1.520 63.650 62.100 0.050 0.000 3.790 45 T CB -1.022 67.876 68.868 0.051 0.000 1.250 45 T HN 0.982 nan 8.240 nan 0.000 0.264 46 A N 3.656 126.516 122.820 0.066 0.000 2.520 46 A HA 0.693 5.013 4.320 0.000 0.000 0.298 46 A C -0.581 176.986 177.584 -0.028 0.000 1.051 46 A CA -0.697 51.386 52.037 0.076 0.000 0.690 46 A CB 1.875 21.007 19.000 0.221 0.000 1.281 46 A HN 0.577 nan 8.150 nan 0.000 0.402 47 V N 2.575 122.427 119.914 -0.103 0.000 2.370 47 V HA 0.390 4.510 4.120 0.000 0.000 0.279 47 V C 0.258 176.272 176.094 -0.134 0.000 1.029 47 V CA -0.258 61.926 62.300 -0.193 0.000 0.870 47 V CB 1.345 32.900 31.823 -0.447 0.000 0.984 47 V HN 0.919 nan 8.190 nan 0.000 0.451 48 Q N 4.551 124.271 119.800 -0.135 0.000 2.303 48 Q HA 0.568 4.908 4.340 0.000 0.000 0.257 48 Q C -1.586 174.336 176.000 -0.131 0.000 0.941 48 Q CA -0.636 55.099 55.803 -0.112 0.000 0.931 48 Q CB 1.216 29.877 28.738 -0.129 0.000 1.215 48 Q HN 0.597 nan 8.270 nan 0.000 0.437 49 L N 2.745 123.930 121.223 -0.062 0.000 2.334 49 L HA 0.727 5.067 4.340 0.000 0.000 0.272 49 L C 0.498 177.368 176.870 0.001 0.000 1.020 49 L CA -0.313 54.508 54.840 -0.031 0.000 0.812 49 L CB 1.878 43.956 42.059 0.031 0.000 1.264 49 L HN 0.715 nan 8.230 nan 0.000 0.439 50 G N -0.014 108.794 108.800 0.013 0.000 2.509 50 G HA2 0.693 4.653 3.960 0.000 0.000 0.328 50 G HA3 0.693 4.653 3.960 0.000 0.000 0.328 50 G C -1.776 173.212 174.900 0.146 0.000 1.194 50 G CA -0.213 44.915 45.100 0.047 0.000 0.967 50 G HN 0.407 nan 8.290 nan 0.000 0.488 51 F N -0.396 119.541 119.950 -0.022 0.000 2.711 51 F HA 0.689 5.216 4.527 -0.000 0.000 0.313 51 F C -0.986 174.808 175.800 -0.011 0.000 1.141 51 F CA -0.913 57.078 58.000 -0.014 0.000 0.941 51 F CB 1.289 40.283 39.000 -0.009 0.000 1.349 51 F HN 0.772 nan 8.300 nan 0.000 0.464 52 L N 2.426 122.910 121.223 -1.232 0.000 0.584 52 L HA -0.126 4.214 4.340 0.000 0.000 0.356 52 L C -2.044 174.629 176.870 -0.328 0.000 0.992 52 L CA 0.362 54.818 54.840 -0.640 0.000 1.223 52 L CB -1.104 40.942 42.059 -0.022 0.000 0.009 52 L HN 0.637 nan 8.230 nan 0.000 0.091 53 P HA 0.009 nan 4.420 nan 0.000 0.251 53 P C 0.244 177.498 177.300 -0.076 0.000 1.289 53 P CA 0.571 63.590 63.100 -0.135 0.000 0.676 53 P CB -0.006 31.628 31.700 -0.110 0.000 1.294 54 Q N 0.597 120.366 119.800 -0.051 0.000 2.919 54 Q HA 0.062 4.402 4.340 0.000 0.000 0.212 54 Q C -0.289 175.700 176.000 -0.018 0.000 1.211 54 Q CA 0.226 56.011 55.803 -0.030 0.000 1.289 54 Q CB -0.400 28.324 28.738 -0.023 0.000 1.748 54 Q HN 0.384 nan 8.270 nan 0.000 0.684 55 N N -0.646 118.048 118.700 -0.010 0.000 5.821 55 N HA 0.034 4.774 4.740 0.000 0.000 0.137 55 N C -2.902 172.606 175.510 -0.002 0.000 1.142 55 N CA -0.518 52.530 53.050 -0.003 0.000 1.058 55 N CB 0.667 39.154 38.487 -0.000 0.000 1.551 55 N HN 0.328 nan 8.380 nan 0.000 1.088 56 P HA -0.059 nan 4.420 nan 0.000 0.213 56 P C -0.509 176.792 177.300 0.000 0.000 1.492 56 P CA 0.718 63.817 63.100 -0.001 0.000 1.034 56 P CB -0.341 31.358 31.700 -0.001 0.000 1.816 57 K N -0.073 120.328 120.400 0.001 0.000 3.016 57 K HA -0.231 4.089 4.320 0.000 0.000 0.262 57 K C 0.102 176.704 176.600 0.004 0.000 1.043 57 K CA 0.523 56.811 56.287 0.002 0.000 0.761 57 K CB -1.158 31.343 32.500 0.002 0.000 1.230 57 K HN 0.498 nan 8.250 nan 0.000 0.485 58 R N 0.740 121.242 120.500 0.004 0.000 3.907 58 R HA 0.084 4.424 4.340 0.000 0.000 0.241 58 R C 1.310 177.614 176.300 0.007 0.000 1.784 58 R CA -0.121 55.982 56.100 0.005 0.000 1.509 58 R CB 0.150 30.454 30.300 0.006 0.000 1.275 58 R HN 0.130 nan 8.270 nan 0.000 0.642 59 V N 0.969 120.887 119.914 0.007 0.000 5.164 59 V HA 0.130 4.250 4.120 0.000 0.000 0.266 59 V C 0.228 176.327 176.094 0.009 0.000 1.222 59 V CA 0.797 63.102 62.300 0.008 0.000 0.667 59 V CB 0.638 32.466 31.823 0.009 0.000 1.200 59 V HN 0.784 nan 8.190 nan 0.000 0.347 60 N N -1.624 117.082 118.700 0.010 0.000 3.091 60 N HA 0.013 4.753 4.740 0.000 0.000 0.325 60 N C 0.520 176.037 175.510 0.011 0.000 1.247 60 N CA 0.113 53.169 53.050 0.010 0.000 0.800 60 N CB -0.194 38.299 38.487 0.010 0.000 1.825 60 N HN 0.474 nan 8.380 nan 0.000 0.332 61 R N 0.472 120.979 120.500 0.011 0.000 2.064 61 R HA 0.084 4.424 4.340 0.000 0.000 0.228 61 R C -1.197 175.113 176.300 0.017 0.000 1.144 61 R CA 1.648 57.755 56.100 0.013 0.000 0.932 61 R CB -1.431 28.876 30.300 0.012 0.000 0.833 61 R HN 0.645 nan 8.270 nan 0.000 0.429 62 P HA 0.021 nan 4.420 nan 0.000 0.237 62 P C 0.420 177.734 177.300 0.025 0.000 1.788 62 P CA 0.229 63.343 63.100 0.024 0.000 1.061 62 P CB 0.371 32.083 31.700 0.020 0.000 1.967 63 L N 2.058 123.297 121.223 0.027 0.000 2.095 63 L HA 0.039 4.379 4.340 0.000 0.000 0.204 63 L C 1.027 177.921 176.870 0.040 0.000 1.080 63 L CA 0.750 55.607 54.840 0.027 0.000 0.759 63 L CB -0.265 41.808 42.059 0.024 0.000 0.914 63 L HN 0.193 nan 8.230 nan 0.000 0.439 64 K N 0.565 121.000 120.400 0.058 0.000 4.856 64 K HA -0.179 4.141 4.320 0.000 0.000 0.306 64 K C 0.413 177.081 176.600 0.114 0.000 0.895 64 K CA 0.360 56.706 56.287 0.098 0.000 0.963 64 K CB -1.407 31.140 32.500 0.077 0.000 1.737 64 K HN 0.588 nan 8.250 nan 0.000 0.424 65 G N 1.253 110.122 108.800 0.115 0.000 3.337 65 G HA2 -0.052 3.908 3.960 0.000 0.000 0.246 65 G HA3 -0.052 3.908 3.960 0.000 0.000 0.246 65 G C 0.723 175.740 174.900 0.194 0.000 1.131 65 G CA 0.373 45.544 45.100 0.119 0.000 0.773 65 G HN 0.832 nan 8.290 nan 0.000 0.544 66 H N -0.749 118.404 119.070 0.138 0.000 2.478 66 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 66 H C 0.072 175.532 175.328 0.219 0.000 1.125 66 H CA 0.921 57.074 56.048 0.174 0.000 1.225 66 H CB -0.032 29.869 29.762 0.232 0.000 1.360 66 H HN 0.292 nan 8.280 nan 0.000 0.519 67 F N -2.095 117.946 119.950 0.151 0.000 2.470 67 F HA 0.413 4.940 4.527 0.000 0.000 0.329 67 F C 1.116 176.942 175.800 0.044 0.000 1.072 67 F CA -0.337 57.711 58.000 0.079 0.000 0.989 67 F CB 1.206 40.225 39.000 0.031 0.000 1.193 67 F HN -0.034 nan 8.300 nan 0.000 0.481 68 A N 1.903 124.813 122.820 0.150 0.000 1.969 68 A HA -0.099 4.221 4.320 0.000 0.000 0.218 68 A C 1.929 179.574 177.584 0.102 0.000 1.169 68 A CA 1.302 53.390 52.037 0.086 0.000 0.635 68 A CB -0.551 18.469 19.000 0.034 0.000 0.810 68 A HN 0.811 nan 8.150 nan 0.000 0.445 69 K N 0.198 120.688 120.400 0.150 0.000 2.360 69 K HA 0.022 4.342 4.320 0.000 0.000 0.201 69 K C 1.804 178.446 176.600 0.071 0.000 1.046 69 K CA 0.712 57.060 56.287 0.103 0.000 0.945 69 K CB -0.329 32.241 32.500 0.117 0.000 0.750 69 K HN 0.435 nan 8.250 nan 0.000 0.464 70 A N 1.737 124.613 122.820 0.093 0.000 2.255 70 A HA -0.122 4.198 4.320 0.000 0.000 0.218 70 A C 1.556 179.159 177.584 0.032 0.000 1.175 70 A CA 1.095 53.167 52.037 0.057 0.000 0.682 70 A CB -1.165 17.882 19.000 0.079 0.000 0.784 70 A HN 0.377 nan 8.150 nan 0.000 0.482 71 G N -0.164 108.654 108.800 0.030 0.000 2.379 71 G HA2 0.267 4.227 3.960 0.000 0.000 0.289 71 G HA3 0.267 4.227 3.960 0.000 0.000 0.289 71 G C 0.260 175.161 174.900 0.002 0.000 0.604 71 G CA 0.699 45.808 45.100 0.015 0.000 2.090 71 G HN 1.176 nan 8.290 nan 0.000 0.522 72 V N -0.385 119.531 119.914 0.003 0.000 3.944 72 V HA -0.169 3.951 4.120 0.000 0.000 0.414 72 V C 0.579 176.668 176.094 -0.008 0.000 0.655 72 V CA 0.274 62.572 62.300 -0.005 0.000 1.798 72 V CB -1.764 30.052 31.823 -0.013 0.000 2.225 72 V HN 0.994 nan 8.190 nan 0.000 0.487 73 E N 6.249 126.448 120.200 -0.001 0.000 2.641 73 E HA 0.059 4.409 4.350 0.000 0.000 0.272 73 E C -1.503 175.091 176.600 -0.010 0.000 0.990 73 E CA -0.047 56.352 56.400 -0.002 0.000 0.971 73 E CB 0.561 30.263 29.700 0.004 0.000 0.967 73 E HN 0.583 nan 8.360 nan 0.000 0.464 74 P HA -0.040 nan 4.420 nan 0.000 0.279 74 P C 0.299 177.607 177.300 0.015 0.000 1.239 74 P CA -0.213 62.881 63.100 -0.010 0.000 0.789 74 P CB 1.224 32.927 31.700 0.005 0.000 0.933 75 V N 3.975 123.897 119.914 0.014 0.000 2.244 75 V HA -0.175 3.945 4.120 0.000 0.000 0.235 75 V C 1.425 177.558 176.094 0.065 0.000 1.026 75 V CA 1.371 63.691 62.300 0.033 0.000 0.990 75 V CB -1.284 30.559 31.823 0.033 0.000 0.640 75 V HN 0.575 nan 8.190 nan 0.000 0.463 76 R N 0.048 120.619 120.500 0.119 0.000 2.504 76 R HA 0.081 4.421 4.340 0.000 0.000 0.291 76 R C 0.519 176.893 176.300 0.123 0.000 0.974 76 R CA 0.188 56.368 56.100 0.134 0.000 1.077 76 R CB -0.432 29.998 30.300 0.216 0.000 0.926 76 R HN 0.323 nan 8.270 nan 0.000 0.407 77 I N 3.037 123.648 120.570 0.068 0.000 2.912 77 I HA -0.269 3.901 4.170 0.000 0.000 0.074 77 I C 0.551 176.697 176.117 0.048 0.000 1.277 77 I CA 1.232 62.559 61.300 0.045 0.000 1.130 77 I CB -0.137 37.877 38.000 0.022 0.000 1.260 77 I HN 0.517 nan 8.210 nan 0.000 0.652 78 L N -1.298 119.938 121.223 0.022 0.000 2.595 78 L HA 0.580 4.920 4.340 0.000 0.000 0.259 78 L C -0.564 176.305 176.870 -0.002 0.000 1.033 78 L CA -0.844 54.002 54.840 0.010 0.000 0.901 78 L CB 1.118 43.165 42.059 -0.019 0.000 1.151 78 L HN 0.167 nan 8.230 nan 0.000 0.453 79 R N 1.238 121.739 120.500 0.003 0.000 2.583 79 R HA 0.560 4.900 4.340 0.000 0.000 0.268 79 R C -0.020 176.283 176.300 0.004 0.000 1.101 79 R CA -0.197 55.902 56.100 -0.002 0.000 1.180 79 R CB 0.698 30.992 30.300 -0.010 0.000 1.128 79 R HN 0.654 nan 8.270 nan 0.000 0.568 80 E N 0.323 120.531 120.200 0.013 0.000 2.259 80 E HA 0.310 4.660 4.350 0.000 0.000 0.257 80 E C 0.281 176.913 176.600 0.053 0.000 0.998 80 E CA -0.726 55.689 56.400 0.025 0.000 0.866 80 E CB 1.006 30.730 29.700 0.041 0.000 1.220 80 E HN 0.305 nan 8.360 nan 0.000 0.415 81 I N 0.388 121.008 120.570 0.083 0.000 4.327 81 I HA 0.163 4.333 4.170 0.000 0.000 0.331 81 I C 1.063 177.268 176.117 0.147 0.000 1.348 81 I CA 0.198 61.590 61.300 0.153 0.000 1.152 81 I CB -0.247 37.950 38.000 0.327 0.000 1.151 81 I HN 0.548 nan 8.210 nan 0.000 0.410 82 R N 1.416 121.980 120.500 0.107 0.000 4.064 82 R HA -0.162 4.178 4.340 0.000 0.000 0.169 82 R C -0.643 175.735 176.300 0.131 0.000 0.303 82 R CA 1.434 57.594 56.100 0.099 0.000 0.737 82 R CB -1.437 28.902 30.300 0.065 0.000 0.979 82 R HN 0.188 nan 8.270 nan 0.000 0.566 83 D N 1.326 121.809 120.400 0.138 0.000 2.428 83 D HA 0.471 5.111 4.640 0.000 0.000 0.221 83 D C -0.563 175.887 176.300 0.250 0.000 1.123 83 D CA 0.291 54.381 54.000 0.149 0.000 0.869 83 D CB -0.220 40.647 40.800 0.111 0.000 1.032 83 D HN 0.321 nan 8.370 nan 0.000 0.506 84 F N 2.484 122.461 119.950 0.046 0.000 3.719 84 F HA 0.075 4.602 4.527 -0.000 0.000 0.371 84 F C -1.941 173.882 175.800 0.038 0.000 1.007 84 F CA -0.805 57.220 58.000 0.042 0.000 1.585 84 F CB 0.477 39.504 39.000 0.046 0.000 2.064 84 F HN -0.012 nan 8.300 nan 0.000 0.853 85 N N 7.580 126.276 118.700 -0.007 0.000 2.609 85 N HA 0.424 5.164 4.740 0.000 0.000 0.234 85 N C -2.617 172.868 175.510 -0.043 0.000 1.001 85 N CA -1.106 51.853 53.050 -0.152 0.000 0.926 85 N CB 1.541 40.001 38.487 -0.045 0.000 1.130 85 N HN 0.496 nan 8.380 nan 0.000 0.510 86 P HA 0.255 nan 4.420 nan 0.000 0.287 86 P C -0.739 176.580 177.300 0.031 0.000 1.296 86 P CA -0.464 62.684 63.100 0.079 0.000 0.811 86 P CB 1.151 32.982 31.700 0.219 0.000 1.211 87 E N -0.032 120.205 120.200 0.061 0.000 2.366 87 E HA 0.339 4.689 4.350 0.000 0.000 0.266 87 E C 0.494 177.114 176.600 0.034 0.000 1.015 87 E CA -0.697 55.726 56.400 0.039 0.000 0.906 87 E CB 0.163 29.888 29.700 0.041 0.000 0.979 87 E HN 0.513 nan 8.360 nan 0.000 0.443 88 G N 2.910 111.725 108.800 0.024 0.000 2.489 88 G HA2 0.153 4.113 3.960 0.000 0.000 0.271 88 G HA3 0.153 4.113 3.960 0.000 0.000 0.271 88 G C -0.577 174.347 174.900 0.041 0.000 1.427 88 G CA -0.116 45.002 45.100 0.030 0.000 1.057 88 G HN 0.790 nan 8.290 nan 0.000 0.532 89 D N -1.195 119.240 120.400 0.058 0.000 2.778 89 D HA -0.074 4.566 4.640 0.000 0.000 0.246 89 D C -0.107 176.215 176.300 0.036 0.000 1.107 89 D CA 1.481 55.514 54.000 0.056 0.000 0.732 89 D CB -1.671 39.156 40.800 0.045 0.000 1.055 89 D HN 0.812 nan 8.370 nan 0.000 0.429 90 T N -2.033 112.539 114.554 0.030 0.000 1.803 90 T HA -0.052 4.298 4.350 0.000 0.000 0.628 90 T C 0.386 175.104 174.700 0.031 0.000 0.925 90 T CA 0.128 62.242 62.100 0.022 0.000 3.325 90 T CB -0.689 68.186 68.868 0.012 0.000 1.965 90 T HN 0.253 nan 8.240 nan 0.000 0.470 91 V N 3.466 123.408 119.914 0.047 0.000 3.489 91 V HA 0.869 4.989 4.120 0.000 0.000 0.297 91 V C 1.185 177.283 176.094 0.007 0.000 1.071 91 V CA 0.357 62.695 62.300 0.063 0.000 1.074 91 V CB 1.683 33.590 31.823 0.140 0.000 1.188 91 V HN 1.269 nan 8.190 nan 0.000 0.458 92 T N -2.873 111.650 114.554 -0.052 0.000 2.661 92 T HA 0.250 4.600 4.350 0.000 0.000 0.303 92 T C 0.331 174.921 174.700 -0.184 0.000 1.658 92 T CA -0.097 61.955 62.100 -0.079 0.000 0.974 92 T CB 0.897 69.740 68.868 -0.042 0.000 1.857 92 T HN 0.115 nan 8.240 nan 0.000 0.475 93 V N 0.750 120.586 119.914 -0.130 0.000 2.548 93 V HA -0.037 4.083 4.120 0.000 0.000 0.249 93 V C 2.276 178.303 176.094 -0.112 0.000 1.055 93 V CA 1.718 63.931 62.300 -0.145 0.000 1.065 93 V CB -1.070 30.733 31.823 -0.033 0.000 0.681 93 V HN 0.908 nan 8.190 nan 0.000 0.462 94 E N -0.210 119.950 120.200 -0.067 0.000 2.516 94 E HA -0.188 4.162 4.350 0.000 0.000 0.206 94 E C 1.633 178.209 176.600 -0.040 0.000 1.107 94 E CA 0.622 57.004 56.400 -0.030 0.000 0.903 94 E CB -0.103 29.586 29.700 -0.017 0.000 0.838 94 E HN 0.522 nan 8.360 nan 0.000 0.574 95 I N -0.350 120.145 120.570 -0.126 0.000 2.628 95 I HA -0.044 4.126 4.170 0.000 0.000 0.255 95 I C 0.454 176.594 176.117 0.038 0.000 1.119 95 I CA 0.515 61.725 61.300 -0.149 0.000 1.448 95 I CB 0.183 37.940 38.000 -0.405 0.000 1.133 95 I HN -0.085 nan 8.210 nan 0.000 0.438 96 F N 2.017 121.955 119.950 -0.019 0.000 2.385 96 F HA 0.426 4.953 4.527 -0.000 0.000 0.336 96 F C 0.606 176.398 175.800 -0.013 0.000 1.100 96 F CA -1.311 56.675 58.000 -0.023 0.000 1.116 96 F CB 0.340 39.325 39.000 -0.024 0.000 1.166 96 F HN -0.222 nan 8.300 nan 0.000 0.511 97 K N 3.665 124.178 120.400 0.188 0.000 2.235 97 K HA 0.308 4.628 4.320 0.000 0.000 0.266 97 K C -2.561 174.070 176.600 0.053 0.000 0.980 97 K CA -1.826 54.516 56.287 0.091 0.000 0.849 97 K CB 1.558 34.094 32.500 0.060 0.000 1.098 97 K HN 0.161 nan 8.250 nan 0.000 0.445 98 P HA -0.123 nan 4.420 nan 0.000 0.197 98 P C 0.384 177.688 177.300 0.007 0.000 1.121 98 P CA 0.894 64.009 63.100 0.026 0.000 1.318 98 P CB -0.213 31.503 31.700 0.028 0.000 1.634 99 G N 1.172 109.965 108.800 -0.012 0.000 3.845 99 G HA2 -0.084 3.876 3.960 0.000 0.000 0.198 99 G HA3 -0.084 3.876 3.960 0.000 0.000 0.198 99 G C 0.025 174.896 174.900 -0.047 0.000 0.890 99 G CA -0.401 44.686 45.100 -0.022 0.000 0.885 99 G HN 0.363 nan 8.290 nan 0.000 0.407 100 E N 0.926 121.084 120.200 -0.069 0.000 2.442 100 E HA 0.342 4.692 4.350 0.000 0.000 0.260 100 E C -0.059 176.458 176.600 -0.139 0.000 1.148 100 E CA 0.207 56.538 56.400 -0.113 0.000 0.976 100 E CB 0.429 30.027 29.700 -0.170 0.000 0.967 100 E HN 0.149 nan 8.360 nan 0.000 0.454 101 R N 1.696 122.109 120.500 -0.145 0.000 2.287 101 R HA 0.171 4.511 4.340 0.000 0.000 0.316 101 R C 0.144 176.331 176.300 -0.188 0.000 1.050 101 R CA -0.301 55.719 56.100 -0.134 0.000 0.983 101 R CB 0.289 30.535 30.300 -0.090 0.000 1.140 101 R HN 0.391 nan 8.270 nan 0.000 0.528 102 V N -0.862 118.908 119.914 -0.240 0.000 3.950 102 V HA 0.299 4.419 4.120 0.000 0.000 0.265 102 V C 0.164 176.151 176.094 -0.177 0.000 0.909 102 V CA -0.005 62.115 62.300 -0.301 0.000 0.910 102 V CB 0.388 32.014 31.823 -0.328 0.000 1.213 102 V HN 0.491 nan 8.190 nan 0.000 0.409 103 D N -1.578 118.734 120.400 -0.147 0.000 2.937 103 D HA 0.659 5.299 4.640 0.000 0.000 0.215 103 D C -1.562 174.707 176.300 -0.052 0.000 1.274 103 D CA -0.085 53.866 54.000 -0.082 0.000 0.869 103 D CB 2.074 42.834 40.800 -0.066 0.000 1.675 103 D HN 0.588 nan 8.370 nan 0.000 0.538 104 V N 1.830 121.721 119.914 -0.039 0.000 2.638 104 V HA 0.619 4.739 4.120 0.000 0.000 0.306 104 V C -0.035 176.043 176.094 -0.028 0.000 1.052 104 V CA -0.528 61.756 62.300 -0.027 0.000 0.885 104 V CB 2.181 33.987 31.823 -0.028 0.000 0.999 104 V HN 0.604 nan 8.190 nan 0.000 0.424 105 T N 2.103 116.641 114.554 -0.027 0.000 2.950 105 T HA 0.944 5.294 4.350 0.000 0.000 0.288 105 T C 0.167 174.842 174.700 -0.042 0.000 1.035 105 T CA -0.367 61.713 62.100 -0.032 0.000 1.028 105 T CB 2.069 70.919 68.868 -0.029 0.000 1.109 105 T HN 1.207 nan 8.240 nan 0.000 0.514 106 G N 0.003 108.774 108.800 -0.047 0.000 2.441 106 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 106 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 106 G C -1.396 173.469 174.900 -0.058 0.000 1.393 106 G CA -0.843 44.223 45.100 -0.056 0.000 0.796 106 G HN 0.669 nan 8.290 nan 0.000 0.494 107 T N 1.391 115.908 114.554 -0.062 0.000 3.042 107 T HA 0.538 4.888 4.350 0.000 0.000 0.356 107 T C 0.802 175.455 174.700 -0.077 0.000 1.233 107 T CA -0.003 62.057 62.100 -0.066 0.000 1.038 107 T CB 0.496 69.328 68.868 -0.060 0.000 1.089 107 T HN 1.148 nan 8.240 nan 0.000 0.531 108 S N 3.150 118.796 115.700 -0.091 0.000 2.560 108 S HA 0.099 4.569 4.470 0.000 0.000 0.276 108 S C 0.302 174.827 174.600 -0.125 0.000 1.350 108 S CA -0.576 57.558 58.200 -0.109 0.000 1.024 108 S CB 0.300 63.417 63.200 -0.139 0.000 0.864 108 S HN 0.587 nan 8.310 nan 0.000 0.536 109 K N 0.940 121.268 120.400 -0.120 0.000 2.469 109 K HA 0.278 4.598 4.320 0.000 0.000 0.274 109 K C 0.636 177.133 176.600 -0.172 0.000 0.983 109 K CA 0.507 56.723 56.287 -0.118 0.000 0.974 109 K CB 0.133 32.578 32.500 -0.091 0.000 0.913 109 K HN 0.783 nan 8.250 nan 0.000 0.493 110 G N 1.856 110.564 108.800 -0.154 0.000 2.335 110 G HA2 0.212 4.172 3.960 0.000 0.000 0.314 110 G HA3 0.212 4.172 3.960 0.000 0.000 0.314 110 G C -0.017 174.790 174.900 -0.156 0.000 1.129 110 G CA -0.638 44.343 45.100 -0.198 0.000 0.912 110 G HN 0.581 nan 8.290 nan 0.000 0.443 111 R N 2.208 122.612 120.500 -0.159 0.000 2.466 111 R HA 0.301 4.641 4.340 0.000 0.000 0.279 111 R C 1.547 177.841 176.300 -0.011 0.000 0.976 111 R CA 0.273 56.354 56.100 -0.033 0.000 1.081 111 R CB 0.410 30.776 30.300 0.110 0.000 1.215 111 R HN 0.853 nan 8.270 nan 0.000 0.546 112 G N 1.876 110.607 108.800 -0.115 0.000 2.909 112 G HA2 -0.354 3.606 3.960 0.000 0.000 0.385 112 G HA3 -0.354 3.606 3.960 0.000 0.000 0.385 112 G C -0.163 174.796 174.900 0.098 0.000 1.436 112 G CA -0.376 44.662 45.100 -0.103 0.000 0.949 112 G HN 0.503 nan 8.290 nan 0.000 0.556 113 F N 1.437 121.397 119.950 0.017 0.000 2.447 113 F HA 0.368 4.895 4.527 0.000 0.000 0.339 113 F C 0.932 176.739 175.800 0.011 0.000 1.196 113 F CA 0.025 58.064 58.000 0.065 0.000 0.969 113 F CB -0.619 38.444 39.000 0.104 0.000 1.106 113 F HN 0.820 nan 8.300 nan 0.000 0.594 114 A N 4.610 127.677 122.820 0.412 0.000 2.387 114 A HA 0.790 5.110 4.320 0.000 0.000 0.303 114 A C -0.119 177.560 177.584 0.158 0.000 1.145 114 A CA -0.237 51.915 52.037 0.191 0.000 0.801 114 A CB 0.944 19.989 19.000 0.074 0.000 1.342 114 A HN 0.750 nan 8.150 nan 0.000 0.440 115 G N -1.029 107.796 108.800 0.041 0.000 2.504 115 G HA2 0.536 4.496 3.960 0.000 0.000 0.288 115 G HA3 0.536 4.496 3.960 0.000 0.000 0.288 115 G C 0.105 174.928 174.900 -0.128 0.000 1.182 115 G CA 0.150 45.244 45.100 -0.009 0.000 0.894 115 G HN 1.832 nan 8.290 nan 0.000 0.521 116 V N 2.060 121.891 119.914 -0.139 0.000 2.529 116 V HA 0.486 4.606 4.120 0.000 0.000 0.292 116 V C 0.261 176.273 176.094 -0.137 0.000 1.028 116 V CA 0.772 62.934 62.300 -0.229 0.000 1.074 116 V CB 0.021 31.543 31.823 -0.502 0.000 0.958 116 V HN 1.315 nan 8.190 nan 0.000 0.481 117 M N 5.686 125.246 119.600 -0.068 0.000 3.744 117 M HA -0.029 4.451 4.480 0.000 0.000 0.171 117 M C -0.021 176.244 176.300 -0.058 0.000 1.424 117 M CA 1.019 56.337 55.300 0.030 0.000 1.003 117 M CB -1.350 31.291 32.600 0.068 0.000 1.487 117 M HN 1.098 nan 8.290 nan 0.000 0.445 118 K N -0.164 120.162 120.400 -0.124 0.000 2.192 118 K HA -0.070 4.250 4.320 0.000 0.000 0.424 118 K C 0.531 176.804 176.600 -0.545 0.000 0.424 118 K CA 0.860 57.020 56.287 -0.213 0.000 1.856 118 K CB -0.867 31.531 32.500 -0.170 0.000 0.653 118 K HN 0.650 nan 8.250 nan 0.000 0.401 119 R N -0.346 119.714 120.500 -0.732 0.000 2.189 119 R HA 0.123 4.463 4.340 0.000 0.000 0.203 119 R C 0.695 176.366 176.300 -1.049 0.000 1.012 119 R CA 1.344 56.597 56.100 -1.411 0.000 1.015 119 R CB 0.198 29.875 30.300 -1.039 0.000 0.938 119 R HN 0.383 nan 8.270 nan 0.000 0.472 120 W N -0.152 120.958 121.300 -0.317 0.000 1.762 120 W HA 0.249 4.909 4.660 -0.000 0.000 0.260 120 W C -0.090 176.456 176.519 0.045 0.000 0.846 120 W CA -0.839 56.426 57.345 -0.133 0.000 1.326 120 W CB 0.392 29.692 29.460 -0.266 0.000 1.010 120 W HN 0.039 nan 8.180 nan 0.000 0.482 121 N N 1.111 119.915 118.700 0.173 0.000 2.701 121 N HA -0.242 4.498 4.740 0.000 0.000 0.252 121 N C 0.020 175.719 175.510 0.314 0.000 1.002 121 N CA 0.754 53.912 53.050 0.180 0.000 0.758 121 N CB -1.107 37.463 38.487 0.138 0.000 0.937 121 N HN -0.028 nan 8.380 nan 0.000 0.538 122 F N -0.245 119.759 119.950 0.090 0.000 2.521 122 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 122 F C 1.940 177.767 175.800 0.044 0.000 1.289 122 F CA 0.284 58.324 58.000 0.066 0.000 1.315 122 F CB -0.241 38.801 39.000 0.071 0.000 1.257 122 F HN 0.158 nan 8.300 nan 0.000 0.541 123 A N 0.182 123.096 122.820 0.158 0.000 2.095 123 A HA 0.400 4.720 4.320 0.000 0.000 0.212 123 A C 1.645 179.287 177.584 0.096 0.000 1.162 123 A CA 0.957 53.037 52.037 0.071 0.000 0.753 123 A CB -1.094 17.895 19.000 -0.019 0.000 0.840 123 A HN 1.256 nan 8.150 nan 0.000 0.468 124 G N -0.925 107.971 108.800 0.160 0.000 2.596 124 G HA2 0.173 4.133 3.960 0.000 0.000 0.304 124 G HA3 0.173 4.133 3.960 0.000 0.000 0.304 124 G C 0.760 175.699 174.900 0.066 0.000 1.189 124 G CA 0.407 45.593 45.100 0.143 0.000 0.986 124 G HN 2.015 nan 8.290 nan 0.000 0.548 125 G N -1.601 107.211 108.800 0.020 0.000 2.548 125 G HA2 0.666 4.626 3.960 0.000 0.000 0.301 125 G HA3 0.666 4.626 3.960 0.000 0.000 0.301 125 G C -3.337 171.487 174.900 -0.127 0.000 1.349 125 G CA 0.079 45.145 45.100 -0.058 0.000 0.792 125 G HN 0.711 nan 8.290 nan 0.000 0.481 126 P HA 0.205 nan 4.420 nan 0.000 0.261 126 P C -0.151 176.949 177.300 -0.332 0.000 1.203 126 P CA 0.259 63.268 63.100 -0.152 0.000 0.767 126 P CB 0.832 32.489 31.700 -0.072 0.000 0.785 127 D N 0.239 120.583 120.400 -0.093 0.000 2.219 127 D HA -0.071 4.569 4.640 0.000 0.000 0.205 127 D C 0.977 177.386 176.300 0.182 0.000 0.970 127 D CA 1.200 55.273 54.000 0.121 0.000 0.851 127 D CB 0.233 41.130 40.800 0.162 0.000 0.943 127 D HN 0.364 nan 8.370 nan 0.000 0.488 128 S N -2.255 113.488 115.700 0.072 0.000 2.740 128 S HA 0.615 5.085 4.470 0.000 0.000 0.300 128 S C -0.348 174.287 174.600 0.059 0.000 1.147 128 S CA -0.546 57.681 58.200 0.045 0.000 0.871 128 S CB 1.425 64.575 63.200 -0.083 0.000 1.173 128 S HN 0.327 nan 8.310 nan 0.000 0.510 129 H N -0.999 118.096 119.070 0.041 0.000 1.452 129 H HA -0.103 4.453 4.556 0.000 0.000 0.090 129 H C 0.951 176.290 175.328 0.019 0.000 0.675 129 H CA 1.108 57.167 56.048 0.018 0.000 1.901 129 H CB -1.735 28.025 29.762 -0.003 0.000 2.257 129 H HN 1.110 nan 8.280 nan 0.000 0.961 130 G N 0.378 109.279 108.800 0.169 0.000 2.378 130 G HA2 0.265 4.225 3.960 0.000 0.000 0.334 130 G HA3 0.265 4.225 3.960 0.000 0.000 0.334 130 G C 0.176 175.113 174.900 0.062 0.000 1.339 130 G CA 0.494 45.640 45.100 0.076 0.000 1.158 130 G HN 1.208 nan 8.290 nan 0.000 0.636 131 A N -1.820 121.020 122.820 0.034 0.000 2.641 131 A HA -0.028 4.292 4.320 0.000 0.000 0.228 131 A C 1.003 178.630 177.584 0.071 0.000 1.049 131 A CA 1.209 53.272 52.037 0.044 0.000 0.779 131 A CB -0.161 18.836 19.000 -0.005 0.000 0.947 131 A HN 0.977 nan 8.150 nan 0.000 0.498 132 H N 0.932 120.042 119.070 0.067 0.000 2.784 132 H HA 0.252 4.808 4.556 0.000 0.000 0.273 132 H C 0.429 175.933 175.328 0.294 0.000 1.112 132 H CA 0.133 56.343 56.048 0.269 0.000 1.162 132 H CB 0.225 30.125 29.762 0.230 0.000 1.586 132 H HN 0.759 nan 8.280 nan 0.000 0.548 133 K N 1.440 121.928 120.400 0.146 0.000 2.455 133 K HA 0.149 4.469 4.320 0.000 0.000 0.206 133 K C 0.508 177.002 176.600 -0.176 0.000 1.027 133 K CA 0.003 56.319 56.287 0.048 0.000 1.113 133 K CB 0.691 33.201 32.500 0.018 0.000 0.850 133 K HN 0.220 nan 8.250 nan 0.000 0.503 134 I N -3.017 117.463 120.570 -0.150 0.000 3.817 134 I HA 0.104 4.274 4.170 0.000 0.000 0.322 134 I C 0.802 176.893 176.117 -0.044 0.000 1.512 134 I CA -0.227 60.874 61.300 -0.332 0.000 1.066 134 I CB -1.243 36.589 38.000 -0.281 0.000 1.336 134 I HN 0.101 nan 8.210 nan 0.000 0.539 135 H N 2.749 121.770 119.070 -0.082 0.000 2.394 135 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 135 H C 0.825 176.184 175.328 0.051 0.000 1.113 135 H CA 1.826 57.848 56.048 -0.043 0.000 1.277 135 H CB 0.418 30.111 29.762 -0.114 0.000 1.370 135 H HN 0.487 nan 8.280 nan 0.000 0.506 136 R N -0.029 120.630 120.500 0.264 0.000 2.600 136 R HA 0.174 4.514 4.340 0.000 0.000 0.392 136 R C -0.296 176.150 176.300 0.243 0.000 1.032 136 R CA -0.122 56.104 56.100 0.210 0.000 1.139 136 R CB 0.732 31.116 30.300 0.140 0.000 1.400 136 R HN 0.353 nan 8.270 nan 0.000 0.566 137 H N 1.989 121.111 119.070 0.088 0.000 2.525 137 H HA 0.099 4.655 4.556 0.000 0.000 0.339 137 H C -1.311 174.102 175.328 0.141 0.000 1.109 137 H CA -1.914 54.190 56.048 0.093 0.000 1.352 137 H CB 1.674 31.482 29.762 0.075 0.000 1.461 137 H HN -0.077 nan 8.280 nan 0.000 0.533 138 P HA -0.109 nan 4.420 nan 0.000 0.219 138 P C 0.926 178.406 177.300 0.300 0.000 1.146 138 P CA 1.524 64.885 63.100 0.434 0.000 0.808 138 P CB 0.850 32.764 31.700 0.355 0.000 0.779 139 G N -0.446 108.478 108.800 0.205 0.000 2.659 139 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 139 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 139 G C -0.370 174.582 174.900 0.086 0.000 1.191 139 G CA 0.067 45.236 45.100 0.115 0.000 1.141 139 G HN 0.536 nan 8.290 nan 0.000 0.581 140 S N 0.048 115.777 115.700 0.048 0.000 2.672 140 S HA 0.711 5.181 4.470 0.000 0.000 0.276 140 S C 1.043 175.662 174.600 0.032 0.000 1.207 140 S CA 0.219 58.435 58.200 0.025 0.000 1.002 140 S CB 0.924 64.121 63.200 -0.003 0.000 0.998 140 S HN 1.624 nan 8.310 nan 0.000 0.542 141 I N -0.506 120.070 120.570 0.009 0.000 3.817 141 I HA 0.647 4.817 4.170 0.000 0.000 0.322 141 I C 0.324 176.403 176.117 -0.063 0.000 1.512 141 I CA -0.547 60.755 61.300 0.003 0.000 1.066 141 I CB 0.039 38.053 38.000 0.024 0.000 1.336 141 I HN 0.733 nan 8.210 nan 0.000 0.539 142 G N 1.135 109.882 108.800 -0.087 0.000 2.441 142 G HA2 0.285 4.245 3.960 0.000 0.000 0.225 142 G HA3 0.285 4.245 3.960 0.000 0.000 0.225 142 G C -1.837 172.986 174.900 -0.129 0.000 1.200 142 G CA -0.576 44.425 45.100 -0.166 0.000 0.947 142 G HN 0.346 nan 8.290 nan 0.000 0.484 143 N N -1.179 117.437 118.700 -0.140 0.000 3.184 143 N HA 0.610 5.350 4.740 0.000 0.000 0.353 143 N C 0.608 176.077 175.510 -0.068 0.000 1.441 143 N CA -1.035 51.959 53.050 -0.093 0.000 0.723 143 N CB 1.417 39.845 38.487 -0.098 0.000 1.547 143 N HN 0.300 nan 8.380 nan 0.000 0.624 144 R N 0.949 121.419 120.500 -0.049 0.000 0.889 144 R HA 0.261 4.601 4.340 0.000 0.000 0.066 144 R C 1.233 177.512 176.300 -0.035 0.000 0.815 144 R CA 0.055 56.134 56.100 -0.035 0.000 2.116 144 R CB -0.397 29.887 30.300 -0.025 0.000 0.734 144 R HN 0.392 nan 8.270 nan 0.000 0.766 145 K N 0.931 121.316 120.400 -0.025 0.000 2.281 145 K HA -0.081 4.239 4.320 0.000 0.000 0.203 145 K C 0.438 177.024 176.600 -0.023 0.000 1.046 145 K CA 1.117 57.391 56.287 -0.021 0.000 0.938 145 K CB -0.351 32.141 32.500 -0.014 0.000 0.737 145 K HN 0.596 nan 8.250 nan 0.000 0.458 146 T N -1.742 112.795 114.554 -0.027 0.000 2.841 146 T HA 0.315 4.665 4.350 0.000 0.000 0.285 146 T C -1.850 172.822 174.700 -0.046 0.000 0.991 146 T CA -1.770 60.315 62.100 -0.025 0.000 0.966 146 T CB 2.530 71.392 68.868 -0.010 0.000 0.962 146 T HN -0.188 nan 8.240 nan 0.000 0.438 147 P HA 0.180 nan 4.420 nan 0.000 0.217 147 P C 1.185 178.463 177.300 -0.036 0.000 1.154 147 P CA 1.620 64.701 63.100 -0.031 0.000 0.841 147 P CB -0.185 31.504 31.700 -0.018 0.000 0.788 148 G N 0.240 109.003 108.800 -0.062 0.000 2.175 148 G HA2 -0.119 3.841 3.960 0.000 0.000 0.182 148 G HA3 -0.119 3.841 3.960 0.000 0.000 0.182 148 G C 0.173 175.046 174.900 -0.044 0.000 1.003 148 G CA -0.011 45.062 45.100 -0.045 0.000 0.666 148 G HN 0.682 nan 8.290 nan 0.000 0.506 149 R N -1.183 119.280 120.500 -0.062 0.000 2.831 149 R HA 0.822 5.162 4.340 0.000 0.000 0.266 149 R C -1.468 174.776 176.300 -0.093 0.000 1.051 149 R CA -0.872 55.200 56.100 -0.047 0.000 0.943 149 R CB 1.582 31.873 30.300 -0.014 0.000 1.228 149 R HN 0.241 nan 8.270 nan 0.000 0.467 150 V N 2.206 122.083 119.914 -0.061 0.000 2.439 150 V HA 0.218 4.338 4.120 0.000 0.000 0.282 150 V C -0.679 175.414 176.094 -0.003 0.000 1.039 150 V CA -0.622 61.630 62.300 -0.081 0.000 0.913 150 V CB 0.829 32.634 31.823 -0.029 0.000 0.983 150 V HN 0.521 nan 8.190 nan 0.000 0.460 151 Y N 5.278 125.571 120.300 -0.011 0.000 2.839 151 Y HA -0.149 4.401 4.550 0.000 0.000 0.381 151 Y C 1.694 177.584 175.900 -0.017 0.000 1.362 151 Y CA 0.594 58.685 58.100 -0.016 0.000 1.750 151 Y CB -0.612 37.834 38.460 -0.023 0.000 1.227 151 Y HN 0.691 nan 8.280 nan 0.000 0.504 152 K N 2.291 122.784 120.400 0.155 0.000 2.248 152 K HA -0.264 4.056 4.320 0.000 0.000 0.208 152 K C 1.723 178.357 176.600 0.057 0.000 1.044 152 K CA 1.797 58.131 56.287 0.078 0.000 0.933 152 K CB -0.287 32.246 32.500 0.055 0.000 0.723 152 K HN 0.904 nan 8.250 nan 0.000 0.475 153 G N 0.352 109.186 108.800 0.057 0.000 3.314 153 G HA2 -0.037 3.923 3.960 0.000 0.000 0.238 153 G HA3 -0.037 3.923 3.960 0.000 0.000 0.238 153 G C -0.318 174.584 174.900 0.003 0.000 1.184 153 G CA -0.469 44.642 45.100 0.018 0.000 0.806 153 G HN 0.080 nan 8.290 nan 0.000 0.536 154 K N 1.932 122.356 120.400 0.039 0.000 2.361 154 K HA 0.086 4.406 4.320 0.000 0.000 0.283 154 K C 0.521 177.092 176.600 -0.048 0.000 1.078 154 K CA -0.040 56.258 56.287 0.019 0.000 1.041 154 K CB -0.121 32.412 32.500 0.055 0.000 0.932 154 K HN 0.096 nan 8.250 nan 0.000 0.462 155 K N 5.119 125.414 120.400 -0.177 0.000 2.437 155 K HA -0.041 4.279 4.320 0.000 0.000 0.277 155 K C -0.006 176.459 176.600 -0.225 0.000 1.073 155 K CA 0.860 56.891 56.287 -0.428 0.000 1.105 155 K CB 0.185 32.089 32.500 -0.995 0.000 0.881 155 K HN 0.542 nan 8.250 nan 0.000 0.475 156 M N 1.191 120.790 119.600 -0.002 0.000 2.744 156 M HA 0.412 4.892 4.480 0.000 0.000 0.283 156 M C -0.420 175.948 176.300 0.112 0.000 1.275 156 M CA -1.219 54.092 55.300 0.019 0.000 0.796 156 M CB 1.611 34.213 32.600 0.004 0.000 1.739 156 M HN 0.547 nan 8.290 nan 0.000 0.454 157 A N 0.462 123.279 122.820 -0.006 0.000 2.520 157 A HA 0.618 4.938 4.320 0.000 0.000 0.235 157 A C 0.336 177.807 177.584 -0.188 0.000 1.065 157 A CA 0.812 52.824 52.037 -0.043 0.000 0.764 157 A CB -0.400 18.633 19.000 0.054 0.000 1.002 157 A HN 0.969 nan 8.150 nan 0.000 0.502 158 G N -0.796 107.858 108.800 -0.243 0.000 2.489 158 G HA2 0.386 4.346 3.960 0.000 0.000 0.305 158 G HA3 0.386 4.346 3.960 0.000 0.000 0.305 158 G C -0.822 174.012 174.900 -0.111 0.000 1.311 158 G CA -0.698 44.218 45.100 -0.308 0.000 0.813 158 G HN 0.851 nan 8.290 nan 0.000 0.480 159 H N 0.468 119.440 119.070 -0.163 0.000 3.460 159 H HA 0.099 4.655 4.556 -0.000 0.000 0.238 159 H C -0.726 174.593 175.328 -0.015 0.000 1.752 159 H CA 0.042 56.063 56.048 -0.046 0.000 1.503 159 H CB -0.226 29.503 29.762 -0.054 0.000 1.830 159 H HN 0.358 nan 8.280 nan 0.000 0.614 160 Y N 3.196 123.406 120.300 -0.149 0.000 2.436 160 Y HA 0.312 4.862 4.550 0.000 0.000 0.343 160 Y C 0.685 176.462 175.900 -0.206 0.000 1.008 160 Y CA 1.154 59.125 58.100 -0.214 0.000 1.241 160 Y CB 0.169 38.474 38.460 -0.257 0.000 1.153 160 Y HN 0.827 nan 8.280 nan 0.000 0.521 161 G N 3.072 111.454 108.800 -0.698 0.000 2.295 161 G HA2 0.194 4.154 3.960 0.000 0.000 0.195 161 G HA3 0.194 4.154 3.960 0.000 0.000 0.195 161 G C -0.236 174.463 174.900 -0.335 0.000 1.269 161 G CA -0.477 44.267 45.100 -0.593 0.000 1.170 161 G HN 1.581 nan 8.290 nan 0.000 0.511 162 A N 0.350 123.019 122.820 -0.253 0.000 1.669 162 A HA 0.317 4.637 4.320 0.000 0.000 0.233 162 A C 0.698 178.210 177.584 -0.121 0.000 1.177 162 A CA 3.354 55.292 52.037 -0.165 0.000 0.765 162 A CB -1.570 17.340 19.000 -0.150 0.000 1.163 162 A HN 2.233 nan 8.150 nan 0.000 0.276 163 E N -0.132 120.001 120.200 -0.112 0.000 2.435 163 E HA 0.583 4.933 4.350 0.000 0.000 0.277 163 E C -0.271 176.286 176.600 -0.071 0.000 1.106 163 E CA -1.196 55.157 56.400 -0.078 0.000 0.868 163 E CB 0.579 30.232 29.700 -0.079 0.000 1.454 163 E HN 0.570 nan 8.360 nan 0.000 0.452 164 R N 0.840 121.309 120.500 -0.052 0.000 2.543 164 R HA 0.484 4.824 4.340 0.000 0.000 0.277 164 R C -1.220 175.051 176.300 -0.049 0.000 1.074 164 R CA -0.163 55.910 56.100 -0.046 0.000 1.076 164 R CB 0.820 31.100 30.300 -0.034 0.000 0.993 164 R HN 0.360 nan 8.270 nan 0.000 0.459 165 V N 2.768 122.654 119.914 -0.048 0.000 2.969 165 V HA 0.331 4.451 4.120 0.000 0.000 0.304 165 V C -0.937 175.134 176.094 -0.037 0.000 1.192 165 V CA -0.806 61.467 62.300 -0.045 0.000 0.962 165 V CB 2.708 34.495 31.823 -0.060 0.000 1.045 165 V HN 0.973 nan 8.190 nan 0.000 0.428 166 T N 2.391 116.927 114.554 -0.029 0.000 2.907 166 T HA 0.781 5.131 4.350 0.000 0.000 0.292 166 T C -0.879 173.806 174.700 -0.024 0.000 1.043 166 T CA -0.656 61.428 62.100 -0.026 0.000 1.003 166 T CB 2.295 71.150 68.868 -0.021 0.000 1.084 166 T HN 0.584 nan 8.240 nan 0.000 0.483 167 V N 2.408 122.307 119.914 -0.026 0.000 3.001 167 V HA 0.779 4.899 4.120 0.000 0.000 0.314 167 V C -1.547 174.530 176.094 -0.029 0.000 1.099 167 V CA -1.168 61.117 62.300 -0.025 0.000 0.989 167 V CB 1.993 33.800 31.823 -0.028 0.000 1.040 167 V HN 0.886 nan 8.190 nan 0.000 0.434 168 M N 4.207 123.790 119.600 -0.028 0.000 2.224 168 M HA 0.445 4.925 4.480 0.000 0.000 0.281 168 M C -0.513 175.764 176.300 -0.038 0.000 1.025 168 M CA -0.448 54.832 55.300 -0.034 0.000 0.954 168 M CB 1.472 34.055 32.600 -0.028 0.000 1.639 168 M HN 0.883 nan 8.290 nan 0.000 0.461 169 N N 2.413 121.082 118.700 -0.052 0.000 2.917 169 N HA -0.119 4.621 4.740 0.000 0.000 0.252 169 N C -2.298 173.179 175.510 -0.055 0.000 1.097 169 N CA 0.109 53.125 53.050 -0.057 0.000 0.669 169 N CB -0.646 37.814 38.487 -0.044 0.000 0.957 169 N HN 0.541 nan 8.380 nan 0.000 0.566 170 L N 1.133 122.317 121.223 -0.065 0.000 2.280 170 L HA 0.365 4.705 4.340 0.000 0.000 0.287 170 L C 0.906 177.735 176.870 -0.069 0.000 1.023 170 L CA -0.344 54.462 54.840 -0.056 0.000 0.819 170 L CB 1.389 43.419 42.059 -0.049 0.000 1.212 170 L HN 0.239 nan 8.230 nan 0.000 0.420 171 E N 2.283 122.450 120.200 -0.055 0.000 2.481 171 E HA 0.006 4.356 4.350 0.000 0.000 0.263 171 E C -0.866 175.702 176.600 -0.054 0.000 0.992 171 E CA -0.113 56.254 56.400 -0.055 0.000 0.938 171 E CB 0.857 30.535 29.700 -0.036 0.000 0.933 171 E HN 0.326 nan 8.360 nan 0.000 0.453 172 V N 6.195 126.072 119.914 -0.062 0.000 2.304 172 V HA 0.075 4.195 4.120 0.000 0.000 0.262 172 V C -0.005 176.080 176.094 -0.015 0.000 1.061 172 V CA -0.380 61.894 62.300 -0.043 0.000 0.872 172 V CB 1.052 32.837 31.823 -0.065 0.000 1.077 172 V HN 0.423 nan 8.190 nan 0.000 0.480 173 V N 5.809 125.719 119.914 -0.006 0.000 2.353 173 V HA 0.273 4.393 4.120 0.000 0.000 0.264 173 V C 0.137 176.240 176.094 0.014 0.000 1.049 173 V CA -0.105 62.197 62.300 0.003 0.000 0.896 173 V CB 0.815 32.638 31.823 0.001 0.000 1.025 173 V HN 1.131 nan 8.190 nan 0.000 0.475 174 D N 4.165 124.577 120.400 0.020 0.000 10.616 174 D HA -0.195 4.445 4.640 0.000 0.000 0.332 174 D C -0.686 175.636 176.300 0.036 0.000 3.007 174 D CA 1.411 55.427 54.000 0.028 0.000 2.638 174 D CB 0.185 41.000 40.800 0.024 0.000 1.132 174 D HN 0.863 nan 8.370 nan 0.000 0.895 175 V N 1.821 121.762 119.914 0.045 0.000 2.531 175 V HA 0.723 4.843 4.120 0.000 0.000 0.301 175 V C 0.309 176.428 176.094 0.041 0.000 1.034 175 V CA -0.952 61.380 62.300 0.055 0.000 0.865 175 V CB 1.680 33.554 31.823 0.084 0.000 0.995 175 V HN 0.450 nan 8.190 nan 0.000 0.424 176 I N 8.826 129.418 120.570 0.036 0.000 2.268 176 I HA 0.394 4.564 4.170 0.000 0.000 0.290 176 I C -1.089 175.043 176.117 0.024 0.000 1.125 176 I CA -1.846 59.470 61.300 0.027 0.000 1.236 176 I CB 1.562 39.576 38.000 0.023 0.000 1.469 176 I HN 0.550 nan 8.210 nan 0.000 0.512 177 P HA -0.219 nan 4.420 nan 0.000 0.221 177 P C 1.347 178.652 177.300 0.009 0.000 1.145 177 P CA 1.101 64.209 63.100 0.013 0.000 0.795 177 P CB 0.512 32.218 31.700 0.011 0.000 0.775 178 E N 1.016 121.222 120.200 0.010 0.000 2.038 178 E HA -0.220 4.130 4.350 0.000 0.000 0.195 178 E C 1.698 178.300 176.600 0.005 0.000 1.000 178 E CA 1.487 57.890 56.400 0.006 0.000 0.803 178 E CB -0.510 29.195 29.700 0.008 0.000 0.750 178 E HN -0.014 nan 8.360 nan 0.000 0.448 179 E N 0.159 120.364 120.200 0.009 0.000 2.465 179 E HA 0.109 4.459 4.350 0.000 0.000 0.191 179 E C -0.651 175.957 176.600 0.013 0.000 1.053 179 E CA 0.084 56.489 56.400 0.009 0.000 0.869 179 E CB 0.056 29.764 29.700 0.012 0.000 0.977 179 E HN 0.274 nan 8.360 nan 0.000 0.483 180 N N 0.257 118.965 118.700 0.013 0.000 2.756 180 N HA -0.209 4.531 4.740 0.000 0.000 0.248 180 N C -0.892 174.641 175.510 0.037 0.000 1.062 180 N CA 0.381 53.443 53.050 0.019 0.000 0.696 180 N CB -1.326 37.169 38.487 0.014 0.000 0.946 180 N HN 0.105 nan 8.380 nan 0.000 0.548 181 L N 0.123 121.367 121.223 0.036 0.000 2.416 181 L HA 0.709 5.049 4.340 0.000 0.000 0.263 181 L C 0.233 177.138 176.870 0.058 0.000 1.065 181 L CA -0.551 54.316 54.840 0.045 0.000 0.798 181 L CB 0.896 42.976 42.059 0.035 0.000 1.267 181 L HN 0.253 nan 8.230 nan 0.000 0.467 182 L N 1.448 122.707 121.223 0.060 0.000 2.611 182 L HA 0.462 4.802 4.340 0.000 0.000 0.263 182 L C -1.724 175.176 176.870 0.049 0.000 0.969 182 L CA -0.135 54.749 54.840 0.075 0.000 0.894 182 L CB 1.315 43.438 42.059 0.106 0.000 1.229 182 L HN 0.254 nan 8.230 nan 0.000 0.416 183 L N 5.776 127.022 121.223 0.039 0.000 2.259 183 L HA 0.610 4.950 4.340 0.000 0.000 0.288 183 L C -0.380 176.497 176.870 0.012 0.000 1.051 183 L CA -0.027 54.825 54.840 0.019 0.000 0.824 183 L CB 1.469 43.536 42.059 0.013 0.000 1.206 183 L HN 0.323 nan 8.230 nan 0.000 0.429 184 V N 3.284 123.200 119.914 0.003 0.000 2.715 184 V HA 0.361 4.481 4.120 0.000 0.000 0.310 184 V C 0.619 176.703 176.094 -0.018 0.000 1.054 184 V CA -1.297 60.996 62.300 -0.011 0.000 0.928 184 V CB 1.961 33.776 31.823 -0.014 0.000 1.007 184 V HN 0.427 nan 8.190 nan 0.000 0.437 185 K N 3.264 123.650 120.400 -0.024 0.000 1.882 185 K HA 0.005 4.325 4.320 0.000 0.000 0.205 185 K C 1.214 177.800 176.600 -0.023 0.000 1.100 185 K CA 1.172 57.445 56.287 -0.024 0.000 1.350 185 K CB -1.128 31.356 32.500 -0.026 0.000 0.997 185 K HN 1.145 nan 8.250 nan 0.000 0.251 186 G N 1.888 110.674 108.800 -0.023 0.000 2.889 186 G HA2 -0.399 3.561 3.960 0.000 0.000 0.308 186 G HA3 -0.399 3.561 3.960 0.000 0.000 0.308 186 G C 0.076 174.963 174.900 -0.021 0.000 1.248 186 G CA 0.214 45.301 45.100 -0.023 0.000 0.982 186 G HN 0.810 nan 8.290 nan 0.000 0.571 187 A N 0.277 123.085 122.820 -0.020 0.000 2.444 187 A HA 0.641 4.961 4.320 0.000 0.000 0.273 187 A C 0.148 177.718 177.584 -0.022 0.000 1.136 187 A CA 0.947 52.972 52.037 -0.019 0.000 0.799 187 A CB 0.792 19.782 19.000 -0.016 0.000 1.081 187 A HN 2.056 nan 8.150 nan 0.000 0.509 188 V N 4.982 124.882 119.914 -0.024 0.000 3.114 188 V HA 0.702 4.822 4.120 0.000 0.000 0.308 188 V C -2.381 173.694 176.094 -0.032 0.000 1.168 188 V CA -1.697 60.587 62.300 -0.027 0.000 1.015 188 V CB 2.643 34.451 31.823 -0.025 0.000 1.050 188 V HN 0.914 nan 8.190 nan 0.000 0.433 189 P HA 0.621 nan 4.420 nan 0.000 0.278 189 P C -0.038 177.232 177.300 -0.049 0.000 1.266 189 P CA 0.803 63.875 63.100 -0.047 0.000 0.807 189 P CB 1.283 32.952 31.700 -0.051 0.000 1.094 190 G N 0.443 109.209 108.800 -0.057 0.000 2.707 190 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 190 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 190 G C -3.244 171.629 174.900 -0.046 0.000 1.315 190 G CA -0.661 44.407 45.100 -0.054 0.000 0.832 190 G HN 0.577 nan 8.290 nan 0.000 0.573 191 P HA 0.363 nan 4.420 nan 0.000 0.314 191 P C -0.269 177.016 177.300 -0.025 0.000 1.306 191 P CA -0.953 62.127 63.100 -0.033 0.000 0.782 191 P CB 0.702 32.381 31.700 -0.034 0.000 1.337 192 N N -0.121 118.568 118.700 -0.018 0.000 2.466 192 N HA 0.366 5.106 4.740 0.000 0.000 0.263 192 N C 0.192 175.699 175.510 -0.006 0.000 1.178 192 N CA 0.152 53.196 53.050 -0.011 0.000 0.983 192 N CB -0.645 37.837 38.487 -0.008 0.000 1.331 192 N HN 0.753 nan 8.380 nan 0.000 0.500 193 G N 1.352 110.149 108.800 -0.004 0.000 2.245 193 G HA2 -0.112 3.848 3.960 0.000 0.000 0.130 193 G HA3 -0.112 3.848 3.960 0.000 0.000 0.130 193 G C 0.032 174.930 174.900 -0.003 0.000 1.040 193 G CA -0.484 44.618 45.100 0.005 0.000 0.713 193 G HN 0.692 nan 8.290 nan 0.000 0.488 194 G N -0.881 107.907 108.800 -0.021 0.000 2.454 194 G HA2 0.747 4.707 3.960 0.000 0.000 0.329 194 G HA3 0.747 4.707 3.960 0.000 0.000 0.329 194 G C -0.361 174.498 174.900 -0.067 0.000 1.177 194 G CA -1.037 44.041 45.100 -0.037 0.000 0.951 194 G HN 0.766 nan 8.290 nan 0.000 0.485 195 L N 1.252 122.422 121.223 -0.088 0.000 2.410 195 L HA 0.520 4.860 4.340 0.000 0.000 0.273 195 L C 0.287 177.072 176.870 -0.143 0.000 1.144 195 L CA -0.041 54.702 54.840 -0.162 0.000 0.863 195 L CB 1.245 43.212 42.059 -0.154 0.000 1.140 195 L HN 0.479 nan 8.230 nan 0.000 0.463 196 V N 4.809 124.619 119.914 -0.174 0.000 2.686 196 V HA 0.581 4.701 4.120 0.000 0.000 0.306 196 V C -0.506 175.512 176.094 -0.125 0.000 1.065 196 V CA -0.888 61.341 62.300 -0.117 0.000 0.894 196 V CB 1.563 33.338 31.823 -0.080 0.000 1.004 196 V HN 0.795 nan 8.190 nan 0.000 0.424 197 I N 4.591 125.113 120.570 -0.081 0.000 2.677 197 I HA 0.873 5.043 4.170 0.000 0.000 0.305 197 I C -1.058 175.061 176.117 0.003 0.000 0.988 197 I CA -0.514 60.757 61.300 -0.048 0.000 1.260 197 I CB 1.973 39.956 38.000 -0.029 0.000 1.410 197 I HN 0.561 nan 8.210 nan 0.000 0.523 198 V N 6.890 126.841 119.914 0.061 0.000 2.532 198 V HA 0.489 4.609 4.120 0.000 0.000 0.294 198 V C 0.098 176.331 176.094 0.232 0.000 1.036 198 V CA -0.479 61.900 62.300 0.132 0.000 0.876 198 V CB 1.296 33.250 31.823 0.219 0.000 1.012 198 V HN 0.910 nan 8.190 nan 0.000 0.432 199 R N 2.185 122.755 120.500 0.116 0.000 2.328 199 R HA 0.628 4.968 4.340 0.000 0.000 0.114 199 R C -0.477 175.771 176.300 -0.086 0.000 1.543 199 R CA -0.500 55.666 56.100 0.110 0.000 1.352 199 R CB 0.514 30.835 30.300 0.036 0.000 1.142 199 R HN 0.754 nan 8.270 nan 0.000 0.443 200 E N 0.501 120.631 120.200 -0.116 0.000 2.383 200 E HA 0.178 4.528 4.350 0.000 0.000 0.275 200 E C -1.092 175.436 176.600 -0.121 0.000 0.918 200 E CA -0.627 55.658 56.400 -0.192 0.000 0.764 200 E CB 1.445 31.059 29.700 -0.142 0.000 1.252 200 E HN 0.260 nan 8.360 nan 0.000 0.449 201 T N 0.367 114.847 114.554 -0.125 0.000 2.766 201 T HA 0.250 4.600 4.350 0.000 0.000 0.295 201 T C 0.147 174.812 174.700 -0.058 0.000 1.024 201 T CA -0.054 61.997 62.100 -0.082 0.000 1.018 201 T CB 0.223 69.043 68.868 -0.080 0.000 1.002 201 T HN 0.427 nan 8.240 nan 0.000 0.532 202 K N 0.797 121.172 120.400 -0.042 0.000 2.618 202 K HA 0.214 4.534 4.320 0.000 0.000 0.207 202 K C 1.308 177.892 176.600 -0.025 0.000 1.058 202 K CA -0.272 55.997 56.287 -0.029 0.000 1.086 202 K CB 0.539 33.027 32.500 -0.020 0.000 0.827 202 K HN 0.501 nan 8.250 nan 0.000 0.481 203 K N -0.156 120.225 120.400 -0.031 0.000 2.167 203 K HA 0.139 4.459 4.320 0.000 0.000 0.203 203 K C 1.678 178.264 176.600 -0.023 0.000 1.052 203 K CA 1.117 57.389 56.287 -0.026 0.000 0.956 203 K CB -0.071 32.411 32.500 -0.030 0.000 0.735 203 K HN 0.022 nan 8.250 nan 0.000 0.451 204 A N 1.221 124.025 122.820 -0.026 0.000 1.833 204 A HA 0.512 4.832 4.320 0.000 0.000 0.215 204 A C 1.053 178.628 177.584 -0.015 0.000 1.275 204 A CA 1.319 53.343 52.037 -0.021 0.000 0.602 204 A CB -0.796 18.189 19.000 -0.025 0.000 0.929 204 A HN 0.657 nan 8.150 nan 0.000 0.462 205 A N 0.000 122.812 122.820 -0.014 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486