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 2d2z_1_C DATA FIRST_RESID 13 DATA SEQUENCE EDKEPLIELF VKAGSDGESI GNCPFSQRLF MILWLKGVVF SVTTVDLKRK DATA SEQUENCE PADLQNLAPG THPPFITFNS EVKTDVNKIE EFLEEVLCPP KYLKLSPKHP DATA SEQUENCE ESNTAGMDIF AKFSAYIKNS RPEANEALER GLLKTLQKLD EYLNSPLPXX DATA SEQUENCE XXXXXXXXXX FSTRKFLDGN EMTLADCNLL PKLHIVKVVA KKYRNFDIPK DATA SEQUENCE EMTGIWRYLT NAYSRDEFTN TCPSDKEVEI AYSDVAKRLT KLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.619 176.600 0.031 0.000 1.382 13 E CA 0.000 56.421 56.400 0.035 0.000 0.976 13 E CB 0.000 29.724 29.700 0.040 0.000 0.812 14 D N 0.573 120.987 120.400 0.023 0.000 2.317 14 D HA -0.027 4.606 4.640 -0.013 0.000 0.211 14 D C 0.395 176.711 176.300 0.027 0.000 0.966 14 D CA 0.807 54.818 54.000 0.017 0.000 0.876 14 D CB 0.097 40.903 40.800 0.010 0.000 0.927 14 D HN 0.212 nan 8.370 nan 0.000 0.519 15 K N 1.193 121.614 120.400 0.036 0.000 2.401 15 K HA 0.219 4.531 4.320 -0.013 0.000 0.278 15 K C 0.093 176.727 176.600 0.056 0.000 1.018 15 K CA -0.402 55.907 56.287 0.037 0.000 0.981 15 K CB 1.067 33.587 32.500 0.033 0.000 0.933 15 K HN -0.327 nan 8.250 nan 0.000 0.477 16 E N 3.685 123.910 120.200 0.041 0.000 2.227 16 E HA 0.203 4.545 4.350 -0.013 0.000 0.282 16 E C -2.099 174.490 176.600 -0.017 0.000 1.015 16 E CA -2.331 54.102 56.400 0.054 0.000 0.823 16 E CB 0.706 30.433 29.700 0.044 0.000 1.081 16 E HN 0.520 nan 8.360 nan 0.000 0.396 17 P HA 0.003 nan 4.420 nan 0.000 0.269 17 P C -0.665 176.463 177.300 -0.287 0.000 1.215 17 P CA -0.128 62.810 63.100 -0.270 0.000 0.780 17 P CB 0.634 32.018 31.700 -0.528 0.000 0.898 18 L N 3.198 124.232 121.223 -0.315 0.000 2.255 18 L HA 0.315 4.647 4.340 -0.013 0.000 0.289 18 L C -0.380 176.334 176.870 -0.260 0.000 1.046 18 L CA -0.631 54.086 54.840 -0.205 0.000 0.816 18 L CB 0.196 42.187 42.059 -0.113 0.000 1.197 18 L HN 0.211 nan 8.230 nan 0.000 0.427 19 I N 4.178 124.639 120.570 -0.181 0.000 2.545 19 I HA 0.439 4.602 4.170 -0.013 0.000 0.292 19 I C -0.371 175.706 176.117 -0.066 0.000 1.040 19 I CA -0.582 60.646 61.300 -0.120 0.000 1.068 19 I CB 1.863 39.805 38.000 -0.096 0.000 1.251 19 I HN 0.568 nan 8.210 nan 0.000 0.424 20 E N 4.854 124.996 120.200 -0.097 0.000 2.263 20 E HA 0.484 4.827 4.350 -0.013 0.000 0.268 20 E C -1.935 174.399 176.600 -0.444 0.000 0.884 20 E CA -0.713 55.512 56.400 -0.292 0.000 0.766 20 E CB 2.529 32.008 29.700 -0.368 0.000 1.196 20 E HN 0.446 nan 8.360 nan 0.000 0.416 21 L N 5.157 126.087 121.223 -0.488 0.000 2.295 21 L HA 0.532 4.864 4.340 -0.013 0.000 0.285 21 L C -1.716 174.700 176.870 -0.757 0.000 1.035 21 L CA -0.127 54.433 54.840 -0.467 0.000 0.806 21 L CB 0.604 42.486 42.059 -0.294 0.000 1.214 21 L HN 0.469 nan 8.230 nan 0.000 0.426 22 F N 5.621 125.279 119.950 -0.487 0.000 2.402 22 F HA 0.586 5.106 4.527 -0.013 0.000 0.355 22 F C 0.243 175.822 175.800 -0.369 0.000 1.123 22 F CA -0.610 57.063 58.000 -0.546 0.000 1.021 22 F CB 1.577 39.895 39.000 -1.137 0.000 1.160 22 F HN 0.423 nan 8.300 nan 0.000 0.451 23 V N 0.309 120.170 119.914 -0.087 0.000 3.103 23 V HA 0.598 4.710 4.120 -0.013 0.000 0.318 23 V C -0.489 175.616 176.094 0.018 0.000 1.114 23 V CA -1.371 60.915 62.300 -0.024 0.000 1.020 23 V CB 1.842 33.649 31.823 -0.027 0.000 1.085 23 V HN 0.652 nan 8.190 nan 0.000 0.446 24 K N 1.481 121.907 120.400 0.042 0.000 2.322 24 K HA 0.660 4.972 4.320 -0.013 0.000 0.283 24 K C 0.119 176.750 176.600 0.051 0.000 1.042 24 K CA 0.157 56.470 56.287 0.043 0.000 0.958 24 K CB 1.002 33.538 32.500 0.061 0.000 0.984 24 K HN 1.170 nan 8.250 nan 0.000 0.473 25 A N 3.125 125.973 122.820 0.046 0.000 2.304 25 A HA 0.493 4.805 4.320 -0.013 0.000 0.271 25 A C 0.423 178.040 177.584 0.056 0.000 1.091 25 A CA -0.131 51.934 52.037 0.047 0.000 0.812 25 A CB 0.719 19.743 19.000 0.040 0.000 1.056 25 A HN 0.895 nan 8.150 nan 0.000 0.489 26 G N -0.619 108.215 108.800 0.057 0.000 2.588 26 G HA2 0.363 4.315 3.960 -0.013 0.000 0.278 26 G HA3 0.363 4.315 3.960 -0.013 0.000 0.278 26 G C 1.158 176.093 174.900 0.057 0.000 1.307 26 G CA 0.401 45.539 45.100 0.063 0.000 1.016 26 G HN 1.455 nan 8.290 nan 0.000 0.503 27 S N -0.960 114.776 115.700 0.060 0.000 2.537 27 S HA -0.131 4.331 4.470 -0.013 0.000 0.240 27 S C 1.211 175.838 174.600 0.044 0.000 0.981 27 S CA 1.543 59.775 58.200 0.053 0.000 0.948 27 S CB -0.116 63.118 63.200 0.057 0.000 0.759 27 S HN 0.661 nan 8.310 nan 0.000 0.531 28 D N -0.195 120.230 120.400 0.042 0.000 2.368 28 D HA 0.262 4.894 4.640 -0.013 0.000 0.218 28 D C 1.371 177.690 176.300 0.032 0.000 1.112 28 D CA 0.299 54.320 54.000 0.034 0.000 0.834 28 D CB -0.573 40.247 40.800 0.032 0.000 0.953 28 D HN 0.424 nan 8.370 nan 0.000 0.505 29 G N 0.554 109.375 108.800 0.035 0.000 2.196 29 G HA2 -0.413 3.539 3.960 -0.013 0.000 0.268 29 G HA3 -0.413 3.539 3.960 -0.013 0.000 0.268 29 G C 1.038 175.955 174.900 0.029 0.000 0.975 29 G CA 0.978 46.097 45.100 0.033 0.000 0.648 29 G HN 0.482 nan 8.290 nan 0.000 0.538 30 E N 0.022 120.239 120.200 0.028 0.000 2.399 30 E HA 0.259 4.602 4.350 -0.013 0.000 0.206 30 E C 1.829 178.443 176.600 0.024 0.000 0.812 30 E CA 0.973 57.386 56.400 0.022 0.000 1.138 30 E CB 0.114 29.824 29.700 0.016 0.000 1.140 30 E HN 0.692 nan 8.360 nan 0.000 0.536 31 S N 0.005 115.725 115.700 0.032 0.000 2.634 31 S HA 0.193 4.655 4.470 -0.013 0.000 0.254 31 S C 0.711 175.340 174.600 0.049 0.000 1.299 31 S CA -0.558 57.666 58.200 0.039 0.000 0.974 31 S CB 0.192 63.418 63.200 0.044 0.000 1.001 31 S HN 0.171 nan 8.310 nan 0.000 0.584 32 I N 1.710 122.317 120.570 0.062 0.000 2.396 32 I HA 0.354 4.516 4.170 -0.013 0.000 0.289 32 I C 1.195 177.360 176.117 0.081 0.000 1.056 32 I CA -0.250 61.098 61.300 0.080 0.000 1.365 32 I CB 0.192 38.254 38.000 0.103 0.000 1.407 32 I HN 0.838 nan 8.210 nan 0.000 0.509 33 G N 5.286 114.136 108.800 0.084 0.000 2.535 33 G HA2 0.080 4.032 3.960 -0.013 0.000 0.303 33 G HA3 0.080 4.032 3.960 -0.013 0.000 0.303 33 G C -0.301 174.667 174.900 0.114 0.000 1.237 33 G CA -0.637 44.519 45.100 0.094 0.000 0.986 33 G HN 0.702 nan 8.290 nan 0.000 0.494 34 N N -1.150 117.630 118.700 0.134 0.000 2.420 34 N HA 0.210 4.942 4.740 -0.013 0.000 0.262 34 N C -1.322 174.281 175.510 0.154 0.000 1.144 34 N CA 0.012 53.161 53.050 0.165 0.000 0.952 34 N CB 0.819 39.440 38.487 0.223 0.000 1.081 34 N HN 0.400 nan 8.380 nan 0.000 0.480 35 C N 7.691 127.065 119.300 0.123 0.000 3.096 35 C HA 0.259 4.711 4.460 -0.013 0.000 0.391 35 C C -1.825 173.145 174.990 -0.033 0.000 1.085 35 C CA -0.979 58.092 59.018 0.088 0.000 1.289 35 C CB 1.171 29.002 27.740 0.153 0.000 1.685 35 C HN 0.645 nan 8.230 nan 0.000 0.515 36 P HA -0.028 nan 4.420 nan 0.000 0.223 36 P C 1.179 178.243 177.300 -0.394 0.000 1.151 36 P CA 1.340 64.201 63.100 -0.399 0.000 0.787 36 P CB 0.023 31.321 31.700 -0.670 0.000 0.788 37 F N 0.330 120.304 119.950 0.040 0.000 2.270 37 F HA 0.031 4.550 4.527 -0.013 0.000 0.295 37 F C 2.669 178.511 175.800 0.070 0.000 1.087 37 F CA 0.855 58.882 58.000 0.045 0.000 1.365 37 F CB -1.465 37.568 39.000 0.054 0.000 1.056 37 F HN -0.126 nan 8.300 nan 0.000 0.506 38 S N -0.307 115.525 115.700 0.221 0.000 2.355 38 S HA -0.234 4.229 4.470 -0.013 0.000 0.222 38 S C 2.050 176.761 174.600 0.184 0.000 1.031 38 S CA 1.232 59.537 58.200 0.174 0.000 0.993 38 S CB -0.416 62.870 63.200 0.145 0.000 0.859 38 S HN 0.444 nan 8.310 nan 0.000 0.453 39 Q N 1.049 120.936 119.800 0.145 0.000 2.170 39 Q HA -0.126 4.207 4.340 -0.013 0.000 0.203 39 Q C 2.238 178.313 176.000 0.126 0.000 0.976 39 Q CA 1.174 57.064 55.803 0.145 0.000 0.858 39 Q CB -0.050 28.711 28.738 0.039 0.000 0.907 39 Q HN 0.422 nan 8.270 nan 0.000 0.433 40 R N 0.053 120.609 120.500 0.094 0.000 2.080 40 R HA -0.140 4.192 4.340 -0.013 0.000 0.236 40 R C 2.224 178.586 176.300 0.103 0.000 1.137 40 R CA 1.620 57.769 56.100 0.082 0.000 0.943 40 R CB -0.291 30.063 30.300 0.090 0.000 0.846 40 R HN 0.331 nan 8.270 nan 0.000 0.431 41 L N -0.280 121.020 121.223 0.128 0.000 2.093 41 L HA -0.157 4.176 4.340 -0.013 0.000 0.208 41 L C 2.452 179.391 176.870 0.115 0.000 1.085 41 L CA 1.319 56.216 54.840 0.094 0.000 0.755 41 L CB -0.561 41.546 42.059 0.079 0.000 0.904 41 L HN 0.305 nan 8.230 nan 0.000 0.435 42 F N 0.449 120.397 119.950 -0.004 0.000 2.134 42 F HA -0.277 4.243 4.527 -0.012 0.000 0.299 42 F C 2.616 178.470 175.800 0.090 0.000 1.097 42 F CA 1.092 59.116 58.000 0.040 0.000 1.264 42 F CB 0.117 39.187 39.000 0.118 0.000 1.001 42 F HN 0.010 nan 8.300 nan 0.000 0.479 43 M N 0.160 119.875 119.600 0.191 0.000 2.132 43 M HA -0.218 4.254 4.480 -0.013 0.000 0.263 43 M C 2.088 178.423 176.300 0.059 0.000 1.065 43 M CA 1.537 56.863 55.300 0.044 0.000 1.122 43 M CB -0.388 32.186 32.600 -0.043 0.000 1.365 43 M HN 0.194 nan 8.290 nan 0.000 0.411 44 I N 0.279 120.872 120.570 0.040 0.000 2.163 44 I HA -0.328 3.834 4.170 -0.013 0.000 0.243 44 I C 2.248 178.352 176.117 -0.022 0.000 1.085 44 I CA 1.423 62.725 61.300 0.004 0.000 1.347 44 I CB -0.396 37.602 38.000 -0.003 0.000 1.044 44 I HN 0.283 nan 8.210 nan 0.000 0.408 45 L N -0.668 120.483 121.223 -0.120 0.000 2.046 45 L HA -0.243 4.090 4.340 -0.013 0.000 0.208 45 L C 2.504 179.312 176.870 -0.104 0.000 1.077 45 L CA 1.194 55.815 54.840 -0.366 0.000 0.747 45 L CB -0.628 40.776 42.059 -1.092 0.000 0.896 45 L HN 0.500 nan 8.230 nan 0.000 0.432 46 W N 0.853 122.121 121.300 -0.055 0.000 2.358 46 W HA -0.153 4.500 4.660 -0.011 0.000 0.303 46 W C 2.189 178.762 176.519 0.090 0.000 1.208 46 W CA 1.296 58.762 57.345 0.202 0.000 1.274 46 W CB -0.389 29.173 29.460 0.170 0.000 1.138 46 W HN 0.093 nan 8.180 nan 0.000 0.515 47 L N 0.628 122.012 121.223 0.269 0.000 2.141 47 L HA -0.193 4.139 4.340 -0.013 0.000 0.209 47 L C 2.595 179.548 176.870 0.138 0.000 1.094 47 L CA 0.940 55.856 54.840 0.128 0.000 0.763 47 L CB -0.791 41.271 42.059 0.004 0.000 0.908 47 L HN -0.280 nan 8.230 nan 0.000 0.437 48 K N 0.540 121.011 120.400 0.119 0.000 2.152 48 K HA -0.073 4.239 4.320 -0.013 0.000 0.206 48 K C 1.258 177.993 176.600 0.225 0.000 1.048 48 K CA 1.084 57.439 56.287 0.114 0.000 0.933 48 K CB -0.487 32.009 32.500 -0.007 0.000 0.721 48 K HN 0.423 nan 8.250 nan 0.000 0.447 49 G N 0.971 109.917 108.800 0.244 0.000 2.255 49 G HA2 -0.195 3.758 3.960 -0.013 0.000 0.239 49 G HA3 -0.195 3.758 3.960 -0.013 0.000 0.239 49 G C -0.417 174.689 174.900 0.343 0.000 1.083 49 G CA 0.300 45.566 45.100 0.276 0.000 0.826 49 G HN 0.240 nan 8.290 nan 0.000 0.493 50 V N -0.312 119.755 119.914 0.255 0.000 2.914 50 V HA 0.773 4.885 4.120 -0.013 0.000 0.314 50 V C 0.511 176.749 176.094 0.240 0.000 1.084 50 V CA -0.672 61.754 62.300 0.209 0.000 0.963 50 V CB 2.293 34.072 31.823 -0.073 0.000 1.025 50 V HN 0.621 nan 8.190 nan 0.000 0.432 51 V N 6.904 126.908 119.914 0.152 0.000 2.614 51 V HA 0.523 4.635 4.120 -0.013 0.000 0.291 51 V C -0.087 176.095 176.094 0.145 0.000 1.049 51 V CA 0.436 62.779 62.300 0.072 0.000 1.038 51 V CB 0.409 32.228 31.823 -0.006 0.000 0.980 51 V HN 0.930 nan 8.190 nan 0.000 0.481 52 F N 1.558 121.422 119.950 -0.144 0.000 2.807 52 F HA 0.791 5.311 4.527 -0.013 0.000 0.316 52 F C -0.600 175.071 175.800 -0.216 0.000 1.162 52 F CA -0.807 57.086 58.000 -0.178 0.000 0.910 52 F CB 1.431 40.332 39.000 -0.165 0.000 1.314 52 F HN 0.465 nan 8.300 nan 0.000 0.454 53 S N 0.590 116.130 115.700 -0.267 0.000 2.599 53 S HA 0.903 5.366 4.470 -0.013 0.000 0.287 53 S C -1.751 172.640 174.600 -0.348 0.000 1.105 53 S CA -0.763 57.180 58.200 -0.428 0.000 0.899 53 S CB 1.807 64.819 63.200 -0.314 0.000 1.100 53 S HN 0.896 nan 8.310 nan 0.000 0.482 54 V N 1.422 121.080 119.914 -0.428 0.000 2.604 54 V HA 0.662 4.774 4.120 -0.013 0.000 0.305 54 V C -0.445 175.414 176.094 -0.391 0.000 1.043 54 V CA -0.430 61.594 62.300 -0.459 0.000 0.888 54 V CB 1.934 33.387 31.823 -0.616 0.000 0.995 54 V HN 1.060 nan 8.190 nan 0.000 0.429 55 T N 2.596 116.890 114.554 -0.434 0.000 2.815 55 T HA 0.409 4.752 4.350 -0.013 0.000 0.289 55 T C 0.067 174.694 174.700 -0.122 0.000 1.000 55 T CA -0.463 61.482 62.100 -0.258 0.000 0.958 55 T CB 1.215 69.929 68.868 -0.256 0.000 0.944 55 T HN 0.904 nan 8.240 nan 0.000 0.442 56 T N 0.857 115.376 114.554 -0.058 0.000 2.832 56 T HA 0.535 4.877 4.350 -0.013 0.000 0.296 56 T C 0.100 174.826 174.700 0.043 0.000 0.968 56 T CA -0.667 61.428 62.100 -0.008 0.000 1.107 56 T CB 0.493 69.361 68.868 -0.001 0.000 0.916 56 T HN 0.262 nan 8.240 nan 0.000 0.517 57 V N 3.626 123.576 119.914 0.060 0.000 2.394 57 V HA 0.295 4.408 4.120 -0.013 0.000 0.282 57 V C 0.252 176.376 176.094 0.049 0.000 1.031 57 V CA -0.814 61.532 62.300 0.076 0.000 0.881 57 V CB 1.422 33.304 31.823 0.099 0.000 0.982 57 V HN 0.967 nan 8.190 nan 0.000 0.451 58 D N 4.554 124.982 120.400 0.046 0.000 2.441 58 D HA 0.232 4.864 4.640 -0.013 0.000 0.221 58 D C 1.154 177.477 176.300 0.038 0.000 1.156 58 D CA -0.133 53.891 54.000 0.039 0.000 0.896 58 D CB 1.068 41.889 40.800 0.036 0.000 1.028 58 D HN 0.466 nan 8.370 nan 0.000 0.509 59 L N 2.383 123.628 121.223 0.037 0.000 2.129 59 L HA -0.187 4.146 4.340 -0.013 0.000 0.212 59 L C 1.845 178.742 176.870 0.045 0.000 1.087 59 L CA 1.306 56.171 54.840 0.042 0.000 0.757 59 L CB -0.677 41.414 42.059 0.053 0.000 0.896 59 L HN 0.356 nan 8.230 nan 0.000 0.434 60 K N 1.027 121.452 120.400 0.041 0.000 2.307 60 K HA 0.562 4.874 4.320 -0.013 0.000 0.240 60 K C 0.632 177.249 176.600 0.029 0.000 1.214 60 K CA 0.482 56.790 56.287 0.035 0.000 1.149 60 K CB -0.695 31.826 32.500 0.034 0.000 1.668 60 K HN 0.396 nan 8.250 nan 0.000 0.314 61 R N -1.313 119.203 120.500 0.027 0.000 2.524 61 R HA 0.241 4.573 4.340 -0.013 0.000 0.293 61 R C 0.251 176.565 176.300 0.024 0.000 1.030 61 R CA 0.808 56.921 56.100 0.022 0.000 0.612 61 R CB -2.843 nan 30.300 nan 0.000 1.549 61 R HN 2.076 nan 8.270 nan 0.000 0.369 62 K N 0.277 120.690 120.400 0.023 0.000 2.524 62 K HA 0.714 5.027 4.320 -0.013 0.000 0.279 62 K C -0.240 176.374 176.600 0.022 0.000 0.993 62 K CA 0.251 56.553 56.287 0.024 0.000 1.030 62 K CB -0.809 31.701 32.500 0.017 0.000 0.891 62 K HN 2.026 nan 8.250 nan 0.000 0.488 63 P HA 0.410 nan 4.420 nan 0.000 0.267 63 P C 1.225 178.537 177.300 0.021 0.000 1.200 63 P CA 0.680 63.799 63.100 0.031 0.000 0.772 63 P CB 0.497 nan 31.700 nan 0.000 0.855 64 A N 1.896 124.727 122.820 0.018 0.000 1.877 64 A HA -0.004 4.308 4.320 -0.013 0.000 0.216 64 A C 2.303 179.893 177.584 0.011 0.000 1.186 64 A CA 2.645 54.688 52.037 0.011 0.000 0.620 64 A CB -1.451 nan 19.000 nan 0.000 0.822 64 A HN 0.705 nan 8.150 nan 0.000 0.443 65 D N -0.363 120.050 120.400 0.021 0.000 2.354 65 D HA 0.142 4.774 4.640 -0.013 0.000 0.216 65 D C 1.193 177.504 176.300 0.019 0.000 0.970 65 D CA 1.374 55.390 54.000 0.027 0.000 0.905 65 D CB -0.748 nan 40.800 nan 0.000 0.903 65 D HN 0.899 nan 8.370 nan 0.000 0.508 66 L N -5.713 115.513 121.223 0.006 0.000 3.165 66 L HA 0.674 5.006 4.340 -0.013 0.000 0.327 66 L C 1.288 178.131 176.870 -0.044 0.000 1.294 66 L CA 0.111 54.931 54.840 -0.034 0.000 0.838 66 L CB 0.026 42.048 42.059 -0.062 0.000 1.274 66 L HN 0.028 nan 8.230 nan 0.000 0.590 67 Q N -0.589 119.192 119.800 -0.030 0.000 2.219 67 Q HA 0.320 4.653 4.340 -0.013 0.000 0.209 67 Q C 0.754 176.729 176.000 -0.042 0.000 0.854 67 Q CA 0.710 56.495 55.803 -0.031 0.000 0.960 67 Q CB -0.065 28.666 28.738 -0.013 0.000 1.116 67 Q HN 0.754 nan 8.270 nan 0.000 0.500 68 N N 0.607 119.275 118.700 -0.052 0.000 2.610 68 N HA 0.557 5.290 4.740 -0.013 0.000 0.309 68 N C -0.023 175.439 175.510 -0.080 0.000 1.536 68 N CA -0.301 52.717 53.050 -0.054 0.000 0.954 68 N CB 0.005 nan 38.487 nan 0.000 1.310 68 N HN 0.444 nan 8.380 nan 0.000 0.502 69 L N -0.115 121.042 121.223 -0.111 0.000 2.352 69 L HA 0.836 5.169 4.340 -0.013 0.000 0.269 69 L C 0.965 177.750 176.870 -0.140 0.000 1.034 69 L CA -1.234 53.509 54.840 -0.162 0.000 0.806 69 L CB 1.713 43.613 42.059 -0.265 0.000 1.244 69 L HN 0.324 nan 8.230 nan 0.000 0.447 70 A N 2.080 124.808 122.820 -0.152 0.000 2.407 70 A HA 0.435 4.748 4.320 -0.013 0.000 0.248 70 A C -2.208 175.302 177.584 -0.124 0.000 1.082 70 A CA -1.086 50.879 52.037 -0.120 0.000 0.785 70 A CB -0.554 18.378 19.000 -0.113 0.000 1.020 70 A HN 0.485 nan 8.150 nan 0.000 0.489 71 P HA 0.233 nan 4.420 nan 0.000 0.267 71 P C 0.672 177.920 177.300 -0.086 0.000 1.209 71 P CA 1.338 64.391 63.100 -0.079 0.000 0.763 71 P CB 0.830 32.494 31.700 -0.060 0.000 0.816 72 G N 2.276 111.025 108.800 -0.084 0.000 2.192 72 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.193 72 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.193 72 G C 0.114 174.955 174.900 -0.099 0.000 0.999 72 G CA 0.103 45.155 45.100 -0.080 0.000 0.659 72 G HN 0.813 nan 8.290 nan 0.000 0.503 73 T N -1.151 113.306 114.554 -0.162 0.000 3.145 73 T HA 0.591 4.934 4.350 -0.013 0.000 0.348 73 T C -0.410 174.159 174.700 -0.218 0.000 1.299 73 T CA -0.360 61.540 62.100 -0.332 0.000 1.037 73 T CB 1.245 69.760 68.868 -0.589 0.000 1.122 73 T HN 0.499 nan 8.240 nan 0.000 0.600 74 H N 3.686 122.683 119.070 -0.121 0.000 2.529 74 H HA 0.563 5.111 4.556 -0.013 0.000 0.348 74 H C -2.513 172.960 175.328 0.241 0.000 1.152 74 H CA -1.796 54.274 56.048 0.036 0.000 1.202 74 H CB 1.826 31.602 29.762 0.023 0.000 1.562 74 H HN 0.328 nan 8.280 nan 0.000 0.515 75 P HA 0.139 nan 4.420 nan 0.000 0.274 75 P C -2.739 174.652 177.300 0.151 0.000 1.231 75 P CA -1.432 61.789 63.100 0.201 0.000 0.790 75 P CB 0.499 32.231 31.700 0.053 0.000 0.951 76 P HA 0.326 nan 4.420 nan 0.000 0.284 76 P C -1.066 176.397 177.300 0.271 0.000 1.253 76 P CA -0.090 63.114 63.100 0.174 0.000 0.800 76 P CB 0.517 32.310 31.700 0.155 0.000 0.961 77 F N 2.020 122.051 119.950 0.134 0.000 2.686 77 F HA 0.758 5.278 4.527 -0.013 0.000 0.311 77 F C -0.960 174.979 175.800 0.232 0.000 1.128 77 F CA -1.413 56.663 58.000 0.127 0.000 0.946 77 F CB 1.054 40.093 39.000 0.064 0.000 1.336 77 F HN 0.355 nan 8.300 nan 0.000 0.457 78 I N -1.279 119.480 120.570 0.314 0.000 3.239 78 I HA 0.841 5.003 4.170 -0.013 0.000 0.314 78 I C -1.264 175.079 176.117 0.376 0.000 1.126 78 I CA -0.923 60.522 61.300 0.241 0.000 0.973 78 I CB 2.418 40.510 38.000 0.154 0.000 1.252 78 I HN 0.678 nan 8.210 nan 0.000 0.463 79 T N 2.316 117.055 114.554 0.310 0.000 2.812 79 T HA 0.513 4.855 4.350 -0.013 0.000 0.282 79 T C -1.557 173.281 174.700 0.230 0.000 0.990 79 T CA -0.155 62.122 62.100 0.295 0.000 0.960 79 T CB 0.662 69.731 68.868 0.334 0.000 0.948 79 T HN 0.421 nan 8.240 nan 0.000 0.438 80 F N 5.513 125.523 119.950 0.101 0.000 2.430 80 F HA 0.373 4.892 4.527 -0.013 0.000 0.362 80 F C 0.503 176.360 175.800 0.095 0.000 1.103 80 F CA -0.866 57.202 58.000 0.115 0.000 1.045 80 F CB 0.422 39.530 39.000 0.180 0.000 1.276 80 F HN 0.576 nan 8.300 nan 0.000 0.444 81 N N 3.757 122.446 118.700 -0.019 0.000 2.725 81 N HA -0.290 4.443 4.740 -0.013 0.000 0.251 81 N C 0.825 176.396 175.510 0.102 0.000 1.031 81 N CA 1.450 54.524 53.050 0.041 0.000 0.720 81 N CB -1.240 37.316 38.487 0.115 0.000 0.930 81 N HN 1.097 nan 8.380 nan 0.000 0.543 82 S N -3.164 112.594 115.700 0.097 0.000 2.691 82 S HA -0.328 4.134 4.470 -0.013 0.000 0.262 82 S C 0.005 174.674 174.600 0.114 0.000 1.284 82 S CA 1.556 59.818 58.200 0.103 0.000 1.372 82 S CB -1.313 61.931 63.200 0.073 0.000 1.693 82 S HN 0.717 nan 8.310 nan 0.000 0.647 83 E N 1.438 121.720 120.200 0.136 0.000 2.200 83 E HA 0.532 4.874 4.350 -0.013 0.000 0.283 83 E C -0.204 176.460 176.600 0.107 0.000 1.015 83 E CA -0.536 55.922 56.400 0.096 0.000 0.819 83 E CB 1.372 31.115 29.700 0.071 0.000 1.081 83 E HN 0.377 nan 8.360 nan 0.000 0.397 84 V N 4.944 124.902 119.914 0.072 0.000 2.521 84 V HA 0.041 4.153 4.120 -0.013 0.000 0.286 84 V C 0.080 176.197 176.094 0.039 0.000 1.034 84 V CA 0.325 62.684 62.300 0.099 0.000 1.045 84 V CB 0.808 32.631 31.823 0.000 0.000 0.974 84 V HN 0.588 nan 8.190 nan 0.000 0.480 85 K N 2.875 123.332 120.400 0.096 0.000 2.358 85 K HA 0.572 4.884 4.320 -0.013 0.000 0.260 85 K C -0.234 176.417 176.600 0.085 0.000 0.956 85 K CA -0.107 56.175 56.287 -0.008 0.000 0.834 85 K CB 1.770 34.223 32.500 -0.079 0.000 1.102 85 K HN 0.782 nan 8.250 nan 0.000 0.431 86 T N 1.734 116.300 114.554 0.020 0.000 2.940 86 T HA 0.434 4.777 4.350 -0.013 0.000 0.288 86 T C -1.566 173.150 174.700 0.026 0.000 1.045 86 T CA -0.208 61.923 62.100 0.052 0.000 1.018 86 T CB 0.636 69.497 68.868 -0.012 0.000 1.151 86 T HN 0.754 nan 8.240 nan 0.000 0.529 87 D N 1.298 121.719 120.400 0.036 0.000 4.874 87 D HA -0.141 4.492 4.640 -0.013 0.000 0.228 87 D C 0.818 177.130 176.300 0.020 0.000 1.423 87 D CA 0.698 54.700 54.000 0.003 0.000 1.130 87 D CB -0.662 40.127 40.800 -0.019 0.000 0.564 87 D HN 0.321 nan 8.370 nan 0.000 0.272 88 V N 4.705 124.626 119.914 0.012 0.000 2.317 88 V HA -0.330 3.782 4.120 -0.013 0.000 0.251 88 V C 2.171 178.295 176.094 0.050 0.000 1.065 88 V CA 2.642 64.972 62.300 0.049 0.000 1.049 88 V CB -0.255 31.601 31.823 0.056 0.000 0.651 88 V HN 0.630 nan 8.190 nan 0.000 0.450 89 N N -0.268 118.443 118.700 0.019 0.000 2.188 89 N HA -0.111 4.622 4.740 -0.013 0.000 0.184 89 N C 1.773 177.304 175.510 0.036 0.000 1.018 89 N CA 1.141 54.208 53.050 0.028 0.000 0.858 89 N CB -0.316 38.177 38.487 0.010 0.000 0.989 89 N HN 0.464 nan 8.380 nan 0.000 0.426 90 K N 0.944 121.361 120.400 0.028 0.000 2.062 90 K HA 0.032 4.345 4.320 -0.013 0.000 0.205 90 K C 1.991 178.636 176.600 0.074 0.000 1.051 90 K CA 0.404 56.711 56.287 0.034 0.000 0.941 90 K CB -0.293 32.208 32.500 0.001 0.000 0.719 90 K HN 0.131 nan 8.250 nan 0.000 0.440 91 I N 1.666 122.282 120.570 0.076 0.000 2.179 91 I HA -0.220 3.943 4.170 -0.013 0.000 0.242 91 I C 2.480 178.683 176.117 0.144 0.000 1.088 91 I CA 1.207 62.581 61.300 0.124 0.000 1.357 91 I CB -1.259 36.808 38.000 0.111 0.000 1.051 91 I HN 0.344 nan 8.210 nan 0.000 0.409 92 E N 1.076 121.333 120.200 0.095 0.000 2.049 92 E HA -0.299 4.043 4.350 -0.013 0.000 0.198 92 E C 2.182 178.818 176.600 0.061 0.000 1.007 92 E CA 1.881 58.323 56.400 0.070 0.000 0.809 92 E CB -0.100 29.635 29.700 0.058 0.000 0.749 92 E HN 0.536 nan 8.360 nan 0.000 0.450 93 E N -0.548 119.693 120.200 0.068 0.000 2.038 93 E HA -0.222 4.120 4.350 -0.013 0.000 0.195 93 E C 2.005 178.639 176.600 0.057 0.000 1.000 93 E CA 1.339 57.771 56.400 0.053 0.000 0.803 93 E CB -0.318 29.416 29.700 0.056 0.000 0.750 93 E HN 0.310 nan 8.360 nan 0.000 0.448 94 F N 1.330 121.247 119.950 -0.054 0.000 2.095 94 F HA -0.216 4.303 4.527 -0.013 0.000 0.298 94 F C 1.975 177.712 175.800 -0.106 0.000 1.104 94 F CA 1.549 59.489 58.000 -0.101 0.000 1.232 94 F CB -0.300 38.622 39.000 -0.130 0.000 0.987 94 F HN 0.015 nan 8.300 nan 0.000 0.475 95 L N -0.144 121.046 121.223 -0.055 0.000 2.046 95 L HA -0.192 4.140 4.340 -0.013 0.000 0.208 95 L C 2.440 179.219 176.870 -0.152 0.000 1.077 95 L CA 1.771 56.535 54.840 -0.126 0.000 0.747 95 L CB -0.867 41.197 42.059 0.008 0.000 0.896 95 L HN 0.171 nan 8.230 nan 0.000 0.432 96 E N 0.717 120.864 120.200 -0.087 0.000 2.110 96 E HA -0.278 4.065 4.350 -0.013 0.000 0.193 96 E C 2.017 178.562 176.600 -0.091 0.000 0.988 96 E CA 1.636 57.998 56.400 -0.064 0.000 0.804 96 E CB 0.005 29.688 29.700 -0.029 0.000 0.745 96 E HN 0.444 nan 8.360 nan 0.000 0.458 97 E N -0.529 119.586 120.200 -0.142 0.000 2.076 97 E HA -0.108 4.234 4.350 -0.013 0.000 0.190 97 E C 2.040 178.520 176.600 -0.201 0.000 0.979 97 E CA 1.317 57.627 56.400 -0.149 0.000 0.807 97 E CB 0.124 29.740 29.700 -0.141 0.000 0.761 97 E HN 0.297 nan 8.360 nan 0.000 0.454 98 V N -0.686 119.003 119.914 -0.375 0.000 2.649 98 V HA 0.059 4.171 4.120 -0.013 0.000 0.248 98 V C 1.312 177.324 176.094 -0.136 0.000 1.054 98 V CA 0.667 62.760 62.300 -0.346 0.000 1.073 98 V CB -0.348 31.044 31.823 -0.718 0.000 0.699 98 V HN 0.072 nan 8.190 nan 0.000 0.463 99 L N 3.279 124.410 121.223 -0.153 0.000 2.512 99 L HA 0.358 4.690 4.340 -0.013 0.000 0.247 99 L C 0.179 177.130 176.870 0.134 0.000 1.204 99 L CA -0.513 54.257 54.840 -0.117 0.000 1.153 99 L CB -0.343 41.468 42.059 -0.413 0.000 1.415 99 L HN 0.532 nan 8.230 nan 0.000 0.406 100 C N -0.230 119.193 119.300 0.204 0.000 2.325 100 C HA 0.771 5.223 4.460 -0.013 0.000 0.370 100 C C -2.170 172.909 174.990 0.148 0.000 1.217 100 C CA -2.276 56.824 59.018 0.136 0.000 2.254 100 C CB 0.952 28.726 27.740 0.057 0.000 2.282 100 C HN 0.302 nan 8.230 nan 0.000 0.564 101 P HA 0.288 nan 4.420 nan 0.000 0.274 101 P C -1.652 175.647 177.300 -0.002 0.000 1.246 101 P CA -0.830 62.285 63.100 0.025 0.000 0.795 101 P CB 0.149 31.861 31.700 0.021 0.000 1.006 102 P HA -0.021 nan 4.420 nan 0.000 0.240 102 P C 1.209 178.438 177.300 -0.117 0.000 1.190 102 P CA 0.776 63.846 63.100 -0.050 0.000 0.781 102 P CB 0.268 31.943 31.700 -0.043 0.000 0.931 103 K N 0.113 120.386 120.400 -0.212 0.000 2.020 103 K HA -0.112 4.201 4.320 -0.013 0.000 0.212 103 K C 0.412 176.624 176.600 -0.648 0.000 1.050 103 K CA 1.358 57.340 56.287 -0.508 0.000 0.929 103 K CB -0.419 31.634 32.500 -0.744 0.000 0.714 103 K HN 0.261 nan 8.250 nan 0.000 0.443 104 Y N -0.245 120.066 120.300 0.017 0.000 2.549 104 Y HA 0.356 4.898 4.550 -0.013 0.000 0.339 104 Y C 0.143 176.053 175.900 0.016 0.000 1.053 104 Y CA -1.364 56.750 58.100 0.022 0.000 1.105 104 Y CB 0.855 39.329 38.460 0.022 0.000 1.258 104 Y HN -0.166 nan 8.280 nan 0.000 0.478 105 L N 0.601 121.929 121.223 0.175 0.000 2.349 105 L HA 0.504 4.836 4.340 -0.013 0.000 0.275 105 L C 0.019 176.938 176.870 0.080 0.000 1.115 105 L CA -0.946 53.952 54.840 0.096 0.000 0.820 105 L CB 0.509 42.611 42.059 0.072 0.000 1.135 105 L HN 0.528 nan 8.230 nan 0.000 0.445 106 K N 2.539 122.970 120.400 0.051 0.000 2.368 106 K HA 0.237 4.550 4.320 -0.013 0.000 0.282 106 K C 0.278 176.891 176.600 0.021 0.000 1.035 106 K CA -0.209 56.097 56.287 0.032 0.000 0.973 106 K CB 0.744 33.255 32.500 0.019 0.000 0.957 106 K HN 0.749 nan 8.250 nan 0.000 0.474 107 L N 2.252 123.483 121.223 0.013 0.000 2.731 107 L HA 0.138 4.470 4.340 -0.013 0.000 0.240 107 L C 0.181 177.053 176.870 0.002 0.000 1.120 107 L CA -0.278 54.564 54.840 0.004 0.000 0.913 107 L CB 0.777 42.836 42.059 -0.001 0.000 1.213 107 L HN 0.514 nan 8.230 nan 0.000 0.515 108 S N 2.467 118.168 115.700 0.001 0.000 2.546 108 S HA 0.114 4.576 4.470 -0.013 0.000 0.290 108 S C -2.015 172.584 174.600 -0.001 0.000 1.290 108 S CA -0.779 57.421 58.200 0.000 0.000 1.069 108 S CB 0.252 63.450 63.200 -0.005 0.000 0.846 108 S HN 0.073 nan 8.310 nan 0.000 0.495 109 P HA 0.192 nan 4.420 nan 0.000 0.272 109 P C 0.076 177.358 177.300 -0.030 0.000 1.223 109 P CA -0.391 62.717 63.100 0.013 0.000 0.784 109 P CB 0.839 32.569 31.700 0.050 0.000 0.923 110 K N 0.040 120.382 120.400 -0.097 0.000 2.116 110 K HA -0.010 4.302 4.320 -0.013 0.000 0.203 110 K C 0.684 177.086 176.600 -0.329 0.000 1.052 110 K CA 0.857 56.991 56.287 -0.255 0.000 0.952 110 K CB -0.098 32.154 32.500 -0.413 0.000 0.729 110 K HN 0.594 nan 8.250 nan 0.000 0.446 111 H N 1.247 120.351 119.070 0.056 0.000 2.594 111 H HA 0.093 4.644 4.556 -0.008 0.000 0.304 111 H C -1.838 173.525 175.328 0.059 0.000 1.068 111 H CA -2.190 53.899 56.048 0.069 0.000 1.308 111 H CB 1.179 31.007 29.762 0.109 0.000 1.409 111 H HN 0.006 nan 8.280 nan 0.000 0.460 112 P HA -0.231 nan 4.420 nan 0.000 0.217 112 P C 1.089 178.414 177.300 0.040 0.000 1.151 112 P CA 1.341 64.479 63.100 0.064 0.000 0.849 112 P CB 0.425 32.153 31.700 0.047 0.000 0.787 113 E N 0.032 120.264 120.200 0.053 0.000 2.401 113 E HA -0.079 4.263 4.350 -0.013 0.000 0.199 113 E C 1.797 178.254 176.600 -0.239 0.000 1.023 113 E CA 0.705 57.058 56.400 -0.078 0.000 0.859 113 E CB -1.206 28.465 29.700 -0.048 0.000 0.780 113 E HN 0.235 nan 8.360 nan 0.000 0.523 114 S N 1.506 117.189 115.700 -0.027 0.000 2.402 114 S HA -0.044 4.419 4.470 -0.013 0.000 0.229 114 S C 1.555 176.117 174.600 -0.064 0.000 1.021 114 S CA 0.598 58.791 58.200 -0.011 0.000 0.974 114 S CB -0.150 63.157 63.200 0.179 0.000 0.800 114 S HN 0.333 nan 8.310 nan 0.000 0.484 115 N N 1.149 119.827 118.700 -0.038 0.000 2.512 115 N HA -0.040 4.692 4.740 -0.013 0.000 0.183 115 N C 1.497 176.978 175.510 -0.048 0.000 1.073 115 N CA 1.458 54.493 53.050 -0.026 0.000 0.911 115 N CB -0.078 38.406 38.487 -0.005 0.000 0.964 115 N HN 0.649 nan 8.380 nan 0.000 0.447 116 T N -3.297 111.196 114.554 -0.102 0.000 2.971 116 T HA 0.374 4.716 4.350 -0.013 0.000 0.252 116 T C 0.812 175.429 174.700 -0.137 0.000 1.022 116 T CA -0.320 61.723 62.100 -0.096 0.000 0.980 116 T CB 0.239 69.054 68.868 -0.089 0.000 1.044 116 T HN 0.090 nan 8.240 nan 0.000 0.501 117 A N 1.148 123.817 122.820 -0.253 0.000 2.548 117 A HA 0.504 4.816 4.320 -0.013 0.000 0.247 117 A C 1.806 179.325 177.584 -0.107 0.000 1.067 117 A CA 0.436 52.301 52.037 -0.286 0.000 0.757 117 A CB -1.206 17.481 19.000 -0.522 0.000 0.996 117 A HN 1.535 nan 8.150 nan 0.000 0.504 118 G N 1.905 110.672 108.800 -0.056 0.000 2.189 118 G HA2 -0.290 3.663 3.960 -0.013 0.000 0.267 118 G HA3 -0.290 3.663 3.960 -0.013 0.000 0.267 118 G C 0.791 175.714 174.900 0.038 0.000 0.975 118 G CA 0.701 45.807 45.100 0.009 0.000 0.644 118 G HN 0.643 nan 8.290 nan 0.000 0.537 119 M N 1.361 120.973 119.600 0.020 0.000 2.629 119 M HA 0.038 4.510 4.480 -0.013 0.000 0.257 119 M C 1.872 178.223 176.300 0.085 0.000 1.071 119 M CA 1.733 57.063 55.300 0.051 0.000 1.077 119 M CB -0.620 31.996 32.600 0.027 0.000 1.423 119 M HN 0.596 nan 8.290 nan 0.000 0.508 120 D N -0.963 119.481 120.400 0.074 0.000 2.379 120 D HA 0.041 4.674 4.640 -0.013 0.000 0.208 120 D C 1.795 178.163 176.300 0.115 0.000 1.065 120 D CA 0.107 54.159 54.000 0.087 0.000 0.848 120 D CB -0.494 40.337 40.800 0.051 0.000 0.949 120 D HN 0.320 nan 8.370 nan 0.000 0.509 121 I N -0.028 120.617 120.570 0.125 0.000 2.127 121 I HA -0.226 3.937 4.170 -0.013 0.000 0.241 121 I C 2.229 178.479 176.117 0.223 0.000 1.075 121 I CA 1.065 62.447 61.300 0.137 0.000 1.334 121 I CB -0.404 37.667 38.000 0.117 0.000 1.040 121 I HN -0.129 nan 8.210 nan 0.000 0.405 122 F N 1.711 121.740 119.950 0.133 0.000 2.095 122 F HA -0.271 4.248 4.527 -0.014 0.000 0.298 122 F C 2.548 178.514 175.800 0.276 0.000 1.104 122 F CA 1.579 59.721 58.000 0.237 0.000 1.232 122 F CB -0.407 38.704 39.000 0.184 0.000 0.987 122 F HN 0.012 nan 8.300 nan 0.000 0.475 123 A N -0.397 122.598 122.820 0.292 0.000 1.908 123 A HA -0.231 4.081 4.320 -0.013 0.000 0.218 123 A C 2.134 179.744 177.584 0.044 0.000 1.181 123 A CA 1.953 54.081 52.037 0.152 0.000 0.627 123 A CB -0.647 18.441 19.000 0.145 0.000 0.818 123 A HN 0.293 nan 8.150 nan 0.000 0.445 124 K N -0.890 119.546 120.400 0.060 0.000 2.097 124 K HA -0.036 4.277 4.320 -0.013 0.000 0.205 124 K C 1.522 178.122 176.600 0.000 0.000 1.050 124 K CA 1.297 57.591 56.287 0.012 0.000 0.938 124 K CB -0.608 31.894 32.500 0.002 0.000 0.718 124 K HN 0.574 nan 8.250 nan 0.000 0.442 125 F N 0.684 120.569 119.950 -0.108 0.000 2.134 125 F HA -0.154 4.365 4.527 -0.014 0.000 0.299 125 F C 1.764 177.492 175.800 -0.120 0.000 1.097 125 F CA 1.467 59.394 58.000 -0.121 0.000 1.264 125 F CB -0.561 38.305 39.000 -0.223 0.000 1.001 125 F HN -0.098 nan 8.300 nan 0.000 0.479 126 S N 0.917 116.169 115.700 -0.747 0.000 2.368 126 S HA -0.107 4.355 4.470 -0.013 0.000 0.225 126 S C 2.372 176.727 174.600 -0.409 0.000 1.030 126 S CA 1.079 58.822 58.200 -0.762 0.000 0.999 126 S CB -0.939 62.029 63.200 -0.387 0.000 0.844 126 S HN 0.586 nan 8.310 nan 0.000 0.459 127 A N 0.782 123.474 122.820 -0.213 0.000 1.902 127 A HA -0.116 4.196 4.320 -0.013 0.000 0.217 127 A C 1.981 179.512 177.584 -0.089 0.000 1.181 127 A CA 1.601 53.570 52.037 -0.114 0.000 0.623 127 A CB -0.975 17.996 19.000 -0.049 0.000 0.818 127 A HN 0.568 nan 8.150 nan 0.000 0.443 128 Y N -0.140 120.016 120.300 -0.239 0.000 2.181 128 Y HA -0.160 4.384 4.550 -0.010 0.000 0.288 128 Y C 1.872 177.640 175.900 -0.221 0.000 1.146 128 Y CA 1.704 59.680 58.100 -0.207 0.000 1.164 128 Y CB -0.373 37.959 38.460 -0.214 0.000 0.982 128 Y HN 0.221 nan 8.280 nan 0.000 0.515 129 I N 0.282 120.565 120.570 -0.478 0.000 2.617 129 I HA -0.141 4.021 4.170 -0.013 0.000 0.256 129 I C 2.033 177.945 176.117 -0.341 0.000 1.167 129 I CA 1.226 62.212 61.300 -0.523 0.000 1.469 129 I CB -0.298 37.321 38.000 -0.634 0.000 1.098 129 I HN 0.097 nan 8.210 nan 0.000 0.436 130 K N -0.112 120.120 120.400 -0.280 0.000 2.361 130 K HA -0.015 4.297 4.320 -0.013 0.000 0.196 130 K C 0.741 177.258 176.600 -0.138 0.000 1.039 130 K CA -0.059 56.116 56.287 -0.186 0.000 1.001 130 K CB -0.186 32.221 32.500 -0.156 0.000 0.795 130 K HN 0.226 nan 8.250 nan 0.000 0.495 131 N N 0.503 119.124 118.700 -0.133 0.000 2.508 131 N HA -0.055 4.678 4.740 -0.013 0.000 0.264 131 N C 0.380 175.839 175.510 -0.085 0.000 1.216 131 N CA 0.233 53.232 53.050 -0.085 0.000 0.943 131 N CB 0.923 39.380 38.487 -0.052 0.000 1.113 131 N HN -0.028 nan 8.380 nan 0.000 0.447 132 S N 1.546 117.212 115.700 -0.056 0.000 2.733 132 S HA 0.291 4.753 4.470 -0.013 0.000 0.247 132 S C 0.162 174.747 174.600 -0.025 0.000 1.043 132 S CA -0.546 57.627 58.200 -0.045 0.000 1.066 132 S CB 0.118 63.292 63.200 -0.043 0.000 1.045 132 S HN 0.513 nan 8.310 nan 0.000 0.586 133 R N 2.038 122.528 120.500 -0.018 0.000 2.202 133 R HA 0.337 4.670 4.340 -0.013 0.000 0.334 133 R C -2.162 174.141 176.300 0.004 0.000 1.036 133 R CA -1.996 54.101 56.100 -0.005 0.000 0.878 133 R CB 0.711 31.009 30.300 -0.003 0.000 1.067 133 R HN 0.131 nan 8.270 nan 0.000 0.457 134 P HA -0.225 nan 4.420 nan 0.000 0.215 134 P C 0.767 178.083 177.300 0.026 0.000 1.153 134 P CA 1.182 64.293 63.100 0.019 0.000 0.853 134 P CB 0.263 31.973 31.700 0.017 0.000 0.788 135 E N -0.456 119.756 120.200 0.020 0.000 2.511 135 E HA 0.014 4.357 4.350 -0.013 0.000 0.196 135 E C 1.188 177.802 176.600 0.023 0.000 1.066 135 E CA 0.845 57.258 56.400 0.021 0.000 0.871 135 E CB -0.693 29.016 29.700 0.015 0.000 0.863 135 E HN 0.191 nan 8.360 nan 0.000 0.520 136 A N 0.750 123.586 122.820 0.026 0.000 2.382 136 A HA 0.069 4.381 4.320 -0.013 0.000 0.228 136 A C 1.872 179.486 177.584 0.049 0.000 1.217 136 A CA 0.104 52.158 52.037 0.028 0.000 0.923 136 A CB -0.356 18.654 19.000 0.017 0.000 0.979 136 A HN 0.222 nan 8.150 nan 0.000 0.515 137 N N 0.320 119.059 118.700 0.065 0.000 2.080 137 N HA -0.190 4.542 4.740 -0.013 0.000 0.189 137 N C 1.462 177.049 175.510 0.128 0.000 1.036 137 N CA 1.640 54.762 53.050 0.121 0.000 0.846 137 N CB 0.042 38.598 38.487 0.115 0.000 1.015 137 N HN 0.318 nan 8.380 nan 0.000 0.423 138 E N 0.944 121.194 120.200 0.083 0.000 2.070 138 E HA -0.105 4.237 4.350 -0.013 0.000 0.197 138 E C 1.858 178.470 176.600 0.021 0.000 1.004 138 E CA 1.352 57.786 56.400 0.057 0.000 0.805 138 E CB -0.618 29.110 29.700 0.047 0.000 0.744 138 E HN 0.474 nan 8.360 nan 0.000 0.451 139 A N 0.211 123.042 122.820 0.019 0.000 1.902 139 A HA -0.148 4.165 4.320 -0.013 0.000 0.217 139 A C 2.293 179.862 177.584 -0.026 0.000 1.181 139 A CA 1.303 53.339 52.037 -0.001 0.000 0.623 139 A CB -0.670 18.334 19.000 0.006 0.000 0.818 139 A HN 0.247 nan 8.150 nan 0.000 0.443 140 L N -0.923 120.297 121.223 -0.005 0.000 2.056 140 L HA -0.185 4.147 4.340 -0.013 0.000 0.207 140 L C 2.660 179.377 176.870 -0.255 0.000 1.078 140 L CA 1.775 56.597 54.840 -0.029 0.000 0.749 140 L CB -0.467 41.666 42.059 0.123 0.000 0.901 140 L HN 0.609 nan 8.230 nan 0.000 0.433 141 E N 0.443 120.444 120.200 -0.332 0.000 2.072 141 E HA -0.258 4.084 4.350 -0.013 0.000 0.191 141 E C 2.392 178.786 176.600 -0.343 0.000 0.985 141 E CA 0.938 56.928 56.400 -0.683 0.000 0.801 141 E CB 0.053 29.570 29.700 -0.304 0.000 0.750 141 E HN 0.260 nan 8.360 nan 0.000 0.452 142 R N -0.245 120.166 120.500 -0.149 0.000 2.081 142 R HA -0.117 4.215 4.340 -0.013 0.000 0.235 142 R C 2.354 178.605 176.300 -0.082 0.000 1.131 142 R CA 1.471 57.530 56.100 -0.069 0.000 0.960 142 R CB -0.499 29.784 30.300 -0.029 0.000 0.856 142 R HN 0.291 nan 8.270 nan 0.000 0.436 143 G N 1.162 109.899 108.800 -0.105 0.000 2.418 143 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.217 143 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.217 143 G C 1.301 176.140 174.900 -0.103 0.000 1.158 143 G CA 0.647 45.698 45.100 -0.081 0.000 0.771 143 G HN 0.317 nan 8.290 nan 0.000 0.545 144 L N 0.480 121.580 121.223 -0.206 0.000 2.046 144 L HA 0.110 4.442 4.340 -0.013 0.000 0.208 144 L C 2.650 179.455 176.870 -0.109 0.000 1.077 144 L CA 1.375 56.089 54.840 -0.212 0.000 0.747 144 L CB -0.500 41.272 42.059 -0.477 0.000 0.896 144 L HN 0.201 nan 8.230 nan 0.000 0.432 145 L N -0.332 120.842 121.223 -0.082 0.000 2.127 145 L HA -0.253 4.080 4.340 -0.013 0.000 0.211 145 L C 2.667 179.558 176.870 0.035 0.000 1.089 145 L CA 1.720 56.593 54.840 0.054 0.000 0.757 145 L CB -0.594 41.518 42.059 0.088 0.000 0.899 145 L HN 0.375 nan 8.230 nan 0.000 0.434 146 K N -0.088 120.314 120.400 0.003 0.000 2.057 146 K HA -0.187 4.126 4.320 -0.013 0.000 0.206 146 K C 2.169 178.779 176.600 0.016 0.000 1.050 146 K CA 1.895 58.188 56.287 0.010 0.000 0.935 146 K CB -0.078 32.421 32.500 -0.001 0.000 0.715 146 K HN 0.414 nan 8.250 nan 0.000 0.439 147 T N -0.311 114.249 114.554 0.010 0.000 2.821 147 T HA -0.113 4.229 4.350 -0.013 0.000 0.267 147 T C 2.026 176.745 174.700 0.031 0.000 1.046 147 T CA 1.115 63.227 62.100 0.021 0.000 1.139 147 T CB -0.387 68.496 68.868 0.025 0.000 0.871 147 T HN 0.168 nan 8.240 nan 0.000 0.454 148 L N 0.717 121.964 121.223 0.040 0.000 2.056 148 L HA -0.070 4.262 4.340 -0.013 0.000 0.207 148 L C 3.244 180.141 176.870 0.045 0.000 1.078 148 L CA 1.645 56.515 54.840 0.050 0.000 0.749 148 L CB -0.702 41.407 42.059 0.085 0.000 0.901 148 L HN 0.354 nan 8.230 nan 0.000 0.433 149 Q N 0.547 120.375 119.800 0.047 0.000 2.096 149 Q HA -0.244 4.088 4.340 -0.013 0.000 0.204 149 Q C 2.150 178.175 176.000 0.041 0.000 0.982 149 Q CA 1.654 57.484 55.803 0.044 0.000 0.850 149 Q CB 0.124 28.886 28.738 0.040 0.000 0.901 149 Q HN 0.455 nan 8.270 nan 0.000 0.422 150 K N 0.058 120.480 120.400 0.036 0.000 2.057 150 K HA -0.164 4.148 4.320 -0.013 0.000 0.206 150 K C 2.158 178.790 176.600 0.053 0.000 1.050 150 K CA 1.074 57.384 56.287 0.037 0.000 0.935 150 K CB -0.245 32.268 32.500 0.021 0.000 0.715 150 K HN 0.188 nan 8.250 nan 0.000 0.439 151 L N 2.089 123.339 121.223 0.044 0.000 2.046 151 L HA -0.176 4.157 4.340 -0.013 0.000 0.208 151 L C 1.850 178.758 176.870 0.065 0.000 1.077 151 L CA 1.956 56.827 54.840 0.052 0.000 0.747 151 L CB -0.592 41.487 42.059 0.033 0.000 0.896 151 L HN 0.112 nan 8.230 nan 0.000 0.432 152 D N -0.646 119.781 120.400 0.045 0.000 2.123 152 D HA -0.226 4.406 4.640 -0.013 0.000 0.196 152 D C 1.990 178.311 176.300 0.036 0.000 0.992 152 D CA 1.634 55.655 54.000 0.035 0.000 0.833 152 D CB 0.013 40.837 40.800 0.040 0.000 0.954 152 D HN 0.561 nan 8.370 nan 0.000 0.455 153 E N -1.210 119.022 120.200 0.053 0.000 2.072 153 E HA -0.201 4.142 4.350 -0.013 0.000 0.191 153 E C 1.837 178.469 176.600 0.054 0.000 0.985 153 E CA 0.679 57.108 56.400 0.048 0.000 0.801 153 E CB -0.278 29.455 29.700 0.055 0.000 0.750 153 E HN 0.443 nan 8.360 nan 0.000 0.452 154 Y N 1.315 121.592 120.300 -0.039 0.000 2.224 154 Y HA -0.164 4.376 4.550 -0.017 0.000 0.289 154 Y C 1.857 177.709 175.900 -0.080 0.000 1.146 154 Y CA 1.195 59.261 58.100 -0.057 0.000 1.182 154 Y CB -0.062 38.359 38.460 -0.064 0.000 0.983 154 Y HN -0.048 nan 8.280 nan 0.000 0.524 155 L N -0.208 120.949 121.223 -0.109 0.000 2.156 155 L HA -0.175 4.158 4.340 -0.013 0.000 0.208 155 L C 1.787 178.550 176.870 -0.178 0.000 1.095 155 L CA 1.000 55.719 54.840 -0.201 0.000 0.770 155 L CB -0.393 41.589 42.059 -0.129 0.000 0.914 155 L HN 0.190 nan 8.230 nan 0.000 0.439 156 N N -0.679 117.958 118.700 -0.105 0.000 2.415 156 N HA -0.023 4.709 4.740 -0.013 0.000 0.176 156 N C 0.768 176.240 175.510 -0.064 0.000 1.042 156 N CA 0.440 53.450 53.050 -0.067 0.000 0.902 156 N CB 0.172 38.651 38.487 -0.013 0.000 0.986 156 N HN 0.202 nan 8.380 nan 0.000 0.447 157 S N 1.512 117.155 115.700 -0.095 0.000 2.489 157 S HA 0.439 4.901 4.470 -0.013 0.000 0.277 157 S C -2.646 171.875 174.600 -0.131 0.000 1.230 157 S CA -1.386 56.774 58.200 -0.066 0.000 1.053 157 S CB 1.562 64.733 63.200 -0.048 0.000 0.955 157 S HN -0.125 nan 8.310 nan 0.000 0.488 158 P HA 0.055 nan 4.420 nan 0.000 0.267 158 P C -0.703 176.500 177.300 -0.161 0.000 1.195 158 P CA -0.238 62.809 63.100 -0.087 0.000 0.773 158 P CB 0.276 32.005 31.700 0.048 0.000 0.837 159 L N 4.423 125.519 121.223 -0.211 0.000 2.343 159 L HA 0.462 4.794 4.340 -0.013 0.000 0.275 159 L C -1.599 175.137 176.870 -0.224 0.000 1.056 159 L CA -1.697 52.952 54.840 -0.318 0.000 0.804 159 L CB -0.455 41.352 42.059 -0.420 0.000 1.203 159 L HN 0.396 nan 8.230 nan 0.000 0.440 174 S N 0.267 115.890 115.700 -0.128 0.000 2.503 174 S HA 0.649 5.111 4.470 -0.013 0.000 0.301 174 S C 0.551 175.045 174.600 -0.176 0.000 1.087 174 S CA 0.496 58.573 58.200 -0.205 0.000 1.042 174 S CB 1.308 64.406 63.200 -0.170 0.000 1.043 174 S HN 0.338 nan 8.310 nan 0.000 0.489 175 T N 0.749 115.188 114.554 -0.191 0.000 3.288 175 T HA 0.272 4.614 4.350 -0.013 0.000 0.293 175 T C 0.393 175.004 174.700 -0.148 0.000 1.008 175 T CA -0.676 61.334 62.100 -0.151 0.000 0.929 175 T CB -0.365 68.416 68.868 -0.145 0.000 1.152 175 T HN 0.781 nan 8.240 nan 0.000 0.517 176 R N 1.144 121.550 120.500 -0.156 0.000 2.734 176 R HA 0.354 4.686 4.340 -0.013 0.000 0.266 176 R C 0.605 176.786 176.300 -0.198 0.000 1.044 176 R CA -0.405 55.606 56.100 -0.147 0.000 1.128 176 R CB 0.807 31.032 30.300 -0.125 0.000 1.010 176 R HN 0.064 nan 8.270 nan 0.000 0.461 177 K N 0.760 120.991 120.400 -0.282 0.000 2.116 177 K HA 0.051 4.363 4.320 -0.013 0.000 0.203 177 K C -0.092 176.011 176.600 -0.828 0.000 1.052 177 K CA 1.010 56.922 56.287 -0.626 0.000 0.952 177 K CB 0.005 31.968 32.500 -0.894 0.000 0.729 177 K HN 0.358 nan 8.250 nan 0.000 0.446 178 F N -0.980 119.010 119.950 0.067 0.000 2.782 178 F HA 0.242 4.762 4.527 -0.012 0.000 0.366 178 F C 1.388 177.140 175.800 -0.079 0.000 1.171 178 F CA -1.062 56.997 58.000 0.098 0.000 1.064 178 F CB 0.141 39.230 39.000 0.149 0.000 1.449 178 F HN -0.357 nan 8.300 nan 0.000 0.520 179 L N 0.065 121.355 121.223 0.111 0.000 1.990 179 L HA -0.219 4.114 4.340 -0.013 0.000 0.213 179 L C 1.258 178.218 176.870 0.149 0.000 1.072 179 L CA 2.117 56.979 54.840 0.038 0.000 0.755 179 L CB -0.290 41.813 42.059 0.073 0.000 0.889 179 L HN 0.641 nan 8.230 nan 0.000 0.432 180 D N -1.573 118.938 120.400 0.185 0.000 2.369 180 D HA 0.247 4.879 4.640 -0.013 0.000 0.211 180 D C 0.520 176.940 176.300 0.199 0.000 1.077 180 D CA 0.710 54.845 54.000 0.225 0.000 0.842 180 D CB 0.664 41.582 40.800 0.196 0.000 0.947 180 D HN 0.369 nan 8.370 nan 0.000 0.509 181 G N -0.449 108.440 108.800 0.148 0.000 2.403 181 G HA2 -0.140 3.812 3.960 -0.013 0.000 0.223 181 G HA3 -0.140 3.812 3.960 -0.013 0.000 0.223 181 G C -0.301 174.684 174.900 0.143 0.000 1.287 181 G CA -0.543 44.625 45.100 0.114 0.000 0.982 181 G HN -0.013 nan 8.290 nan 0.000 0.471 182 N N 1.326 120.105 118.700 0.132 0.000 2.336 182 N HA 0.167 4.899 4.740 -0.013 0.000 0.189 182 N C -0.151 175.559 175.510 0.333 0.000 1.113 182 N CA 0.661 53.804 53.050 0.156 0.000 0.858 182 N CB 0.632 39.158 38.487 0.064 0.000 0.970 182 N HN 0.598 nan 8.380 nan 0.000 0.471 183 E N 0.228 120.609 120.200 0.302 0.000 2.222 183 E HA 0.336 4.678 4.350 -0.013 0.000 0.267 183 E C -0.204 176.430 176.600 0.057 0.000 0.884 183 E CA -0.546 55.969 56.400 0.191 0.000 0.764 183 E CB 2.142 31.897 29.700 0.091 0.000 1.169 183 E HN -0.020 nan 8.360 nan 0.000 0.413 184 M N 2.044 121.473 119.600 -0.285 0.000 2.252 184 M HA 0.119 4.592 4.480 -0.013 0.000 0.333 184 M C 0.432 176.630 176.300 -0.170 0.000 1.111 184 M CA 0.664 55.682 55.300 -0.470 0.000 1.140 184 M CB 0.204 32.408 32.600 -0.659 0.000 1.538 184 M HN 0.698 nan 8.290 nan 0.000 0.448 185 T N -1.418 113.071 114.554 -0.109 0.000 2.716 185 T HA 0.492 4.835 4.350 -0.013 0.000 0.286 185 T C 0.805 175.486 174.700 -0.031 0.000 1.052 185 T CA -1.084 60.993 62.100 -0.038 0.000 1.024 185 T CB 0.722 69.597 68.868 0.011 0.000 1.349 185 T HN 0.613 nan 8.240 nan 0.000 0.525 186 L N 0.443 121.662 121.223 -0.008 0.000 2.127 186 L HA 0.002 4.334 4.340 -0.013 0.000 0.211 186 L C 3.155 180.031 176.870 0.012 0.000 1.089 186 L CA 1.629 56.469 54.840 0.001 0.000 0.757 186 L CB -0.935 41.130 42.059 0.010 0.000 0.899 186 L HN 0.914 nan 8.230 nan 0.000 0.434 187 A N -0.154 122.679 122.820 0.022 0.000 1.930 187 A HA -0.198 4.115 4.320 -0.013 0.000 0.217 187 A C 1.945 179.558 177.584 0.048 0.000 1.175 187 A CA 1.722 53.779 52.037 0.034 0.000 0.627 187 A CB -0.355 18.671 19.000 0.042 0.000 0.815 187 A HN 0.393 nan 8.150 nan 0.000 0.443 188 D N -0.368 120.059 120.400 0.045 0.000 2.149 188 D HA -0.100 4.532 4.640 -0.013 0.000 0.201 188 D C 1.988 178.278 176.300 -0.017 0.000 0.972 188 D CA 1.364 55.401 54.000 0.060 0.000 0.835 188 D CB -0.435 40.360 40.800 -0.008 0.000 0.966 188 D HN 0.450 nan 8.370 nan 0.000 0.476 189 C N 1.345 120.624 119.300 -0.034 0.000 2.422 189 C HA -0.085 4.367 4.460 -0.013 0.000 0.279 189 C C 2.453 177.443 174.990 -0.000 0.000 1.305 189 C CA 0.282 59.284 59.018 -0.026 0.000 1.757 189 C CB -1.074 26.657 27.740 -0.015 0.000 1.962 189 C HN 0.393 nan 8.230 nan 0.000 0.499 190 N N 0.824 119.532 118.700 0.012 0.000 2.148 190 N HA -0.070 4.662 4.740 -0.013 0.000 0.186 190 N C 1.656 177.165 175.510 -0.002 0.000 1.031 190 N CA 1.223 54.282 53.050 0.017 0.000 0.848 190 N CB -0.382 38.124 38.487 0.032 0.000 1.005 190 N HN 0.388 nan 8.380 nan 0.000 0.427 191 L N 1.352 122.590 121.223 0.024 0.000 2.023 191 L HA 0.083 4.415 4.340 -0.013 0.000 0.205 191 L C 2.381 179.265 176.870 0.023 0.000 1.073 191 L CA 1.149 56.015 54.840 0.044 0.000 0.745 191 L CB -0.888 41.237 42.059 0.109 0.000 0.900 191 L HN 0.148 nan 8.230 nan 0.000 0.435 192 L N -0.248 120.957 121.223 -0.030 0.000 2.013 192 L HA -0.216 4.116 4.340 -0.013 0.000 0.212 192 L C -0.142 176.743 176.870 0.025 0.000 1.073 192 L CA 1.760 56.497 54.840 -0.171 0.000 0.753 192 L CB -1.884 39.867 42.059 -0.513 0.000 0.890 192 L HN 0.259 nan 8.230 nan 0.000 0.432 193 P HA -0.173 nan 4.420 nan 0.000 0.216 193 P C 1.275 178.615 177.300 0.066 0.000 1.150 193 P CA 1.400 64.564 63.100 0.106 0.000 0.837 193 P CB 0.047 31.744 31.700 -0.004 0.000 0.786 194 K N -0.803 119.581 120.400 -0.026 0.000 2.062 194 K HA -0.026 4.286 4.320 -0.013 0.000 0.205 194 K C 2.081 178.751 176.600 0.116 0.000 1.051 194 K CA 0.994 57.270 56.287 -0.018 0.000 0.941 194 K CB -0.641 31.792 32.500 -0.111 0.000 0.719 194 K HN 0.140 nan 8.250 nan 0.000 0.440 195 L N 0.436 121.706 121.223 0.079 0.000 2.046 195 L HA -0.220 4.113 4.340 -0.013 0.000 0.208 195 L C 2.733 179.634 176.870 0.052 0.000 1.077 195 L CA 1.295 56.161 54.840 0.043 0.000 0.747 195 L CB -0.623 41.452 42.059 0.026 0.000 0.896 195 L HN 0.436 nan 8.230 nan 0.000 0.432 196 H N 0.613 119.718 119.070 0.059 0.000 2.319 196 H HA -0.216 4.332 4.556 -0.013 0.000 0.297 196 H C 2.352 177.691 175.328 0.019 0.000 1.097 196 H CA 2.202 58.327 56.048 0.128 0.000 1.285 196 H CB 0.092 29.987 29.762 0.222 0.000 1.368 196 H HN 0.276 nan 8.280 nan 0.000 0.495 197 I N 0.230 120.762 120.570 -0.064 0.000 2.179 197 I HA -0.272 3.891 4.170 -0.013 0.000 0.242 197 I C 2.793 178.601 176.117 -0.515 0.000 1.088 197 I CA 1.021 62.196 61.300 -0.208 0.000 1.357 197 I CB -0.253 37.776 38.000 0.047 0.000 1.051 197 I HN 0.108 nan 8.210 nan 0.000 0.409 198 V N 1.045 120.574 119.914 -0.642 0.000 2.252 198 V HA -0.371 3.741 4.120 -0.013 0.000 0.249 198 V C 2.542 178.342 176.094 -0.490 0.000 1.056 198 V CA 2.263 63.905 62.300 -1.096 0.000 1.022 198 V CB -0.733 30.705 31.823 -0.641 0.000 0.641 198 V HN 0.430 nan 8.190 nan 0.000 0.445 199 K N -0.236 120.020 120.400 -0.240 0.000 2.009 199 K HA -0.184 4.128 4.320 -0.013 0.000 0.210 199 K C 2.037 178.593 176.600 -0.073 0.000 1.049 199 K CA 2.053 58.289 56.287 -0.084 0.000 0.929 199 K CB -0.253 32.212 32.500 -0.058 0.000 0.714 199 K HN 0.322 nan 8.250 nan 0.000 0.440 200 V N 0.585 120.394 119.914 -0.175 0.000 2.307 200 V HA -0.206 3.907 4.120 -0.013 0.000 0.245 200 V C 2.337 178.378 176.094 -0.088 0.000 1.045 200 V CA 1.527 63.740 62.300 -0.145 0.000 1.024 200 V CB -0.143 31.529 31.823 -0.251 0.000 0.651 200 V HN 0.177 nan 8.190 nan 0.000 0.449 201 V N 0.371 120.208 119.914 -0.128 0.000 2.307 201 V HA -0.204 3.908 4.120 -0.013 0.000 0.245 201 V C 2.713 178.925 176.094 0.197 0.000 1.045 201 V CA 1.935 64.257 62.300 0.037 0.000 1.024 201 V CB -1.130 30.620 31.823 -0.122 0.000 0.651 201 V HN 0.540 nan 8.190 nan 0.000 0.449 202 A N 0.171 123.108 122.820 0.194 0.000 1.933 202 A HA -0.245 4.067 4.320 -0.013 0.000 0.218 202 A C 2.221 179.968 177.584 0.273 0.000 1.175 202 A CA 2.236 54.459 52.037 0.311 0.000 0.628 202 A CB -0.462 18.776 19.000 0.397 0.000 0.814 202 A HN 0.462 nan 8.150 nan 0.000 0.444 203 K N 0.351 120.863 120.400 0.187 0.000 2.057 203 K HA -0.134 4.178 4.320 -0.013 0.000 0.206 203 K C 1.947 178.566 176.600 0.032 0.000 1.050 203 K CA 2.005 58.366 56.287 0.124 0.000 0.935 203 K CB -0.198 32.347 32.500 0.074 0.000 0.715 203 K HN 0.293 nan 8.250 nan 0.000 0.439 204 K N -0.725 119.640 120.400 -0.058 0.000 2.031 204 K HA -0.060 4.253 4.320 -0.013 0.000 0.205 204 K C 1.491 177.886 176.600 -0.342 0.000 1.049 204 K CA 1.575 57.705 56.287 -0.263 0.000 0.939 204 K CB -0.397 31.820 32.500 -0.471 0.000 0.717 204 K HN 0.247 nan 8.250 nan 0.000 0.438 205 Y N -0.413 119.911 120.300 0.040 0.000 2.482 205 Y HA 0.332 4.874 4.550 -0.013 0.000 0.270 205 Y C 0.511 176.403 175.900 -0.015 0.000 1.152 205 Y CA -0.177 57.930 58.100 0.011 0.000 1.292 205 Y CB 0.560 39.020 38.460 0.000 0.000 1.070 205 Y HN -0.135 nan 8.280 nan 0.000 0.528 206 R N -0.480 120.101 120.500 0.135 0.000 2.855 206 R HA 0.344 4.676 4.340 -0.013 0.000 0.266 206 R C -0.518 175.881 176.300 0.165 0.000 1.034 206 R CA -0.844 55.329 56.100 0.120 0.000 0.944 206 R CB 0.444 30.802 30.300 0.097 0.000 1.219 206 R HN -0.222 nan 8.270 nan 0.000 0.474 207 N N 0.890 119.700 118.700 0.183 0.000 2.451 207 N HA 0.087 4.820 4.740 -0.013 0.000 0.264 207 N C -1.164 174.458 175.510 0.187 0.000 1.167 207 N CA -0.192 52.941 53.050 0.139 0.000 0.898 207 N CB -0.237 38.304 38.487 0.091 0.000 1.176 207 N HN 0.349 nan 8.380 nan 0.000 0.507 208 F N 1.119 121.151 119.950 0.137 0.000 2.467 208 F HA 0.269 4.787 4.527 -0.015 0.000 0.362 208 F C -0.072 175.804 175.800 0.127 0.000 1.090 208 F CA -0.191 57.905 58.000 0.161 0.000 1.202 208 F CB 0.511 39.674 39.000 0.272 0.000 1.113 208 F HN 0.039 nan 8.300 nan 0.000 0.541 209 D N 6.565 126.552 120.400 -0.689 0.000 2.350 209 D HA 0.245 4.878 4.640 -0.013 0.000 0.245 209 D C -0.487 175.399 176.300 -0.690 0.000 1.036 209 D CA -0.340 53.408 54.000 -0.420 0.000 0.848 209 D CB 2.391 43.094 40.800 -0.162 0.000 1.307 209 D HN 0.255 nan 8.370 nan 0.000 0.469 210 I N 2.965 123.432 120.570 -0.173 0.000 2.578 210 I HA 0.071 4.233 4.170 -0.013 0.000 0.286 210 I C -2.102 174.121 176.117 0.177 0.000 1.126 210 I CA -1.488 59.776 61.300 -0.060 0.000 1.380 210 I CB -0.482 37.388 38.000 -0.216 0.000 1.408 210 I HN -0.015 nan 8.210 nan 0.000 0.532 211 P HA -0.084 nan 4.420 nan 0.000 0.261 211 P C 0.563 178.028 177.300 0.275 0.000 1.165 211 P CA 0.097 63.258 63.100 0.101 0.000 0.759 211 P CB 0.439 32.174 31.700 0.058 0.000 0.772 212 K N 3.859 124.330 120.400 0.118 0.000 2.113 212 K HA -0.220 4.092 4.320 -0.013 0.000 0.208 212 K C 1.678 178.333 176.600 0.091 0.000 1.047 212 K CA 2.005 58.289 56.287 -0.005 0.000 0.928 212 K CB -0.394 32.033 32.500 -0.122 0.000 0.716 212 K HN 0.688 nan 8.250 nan 0.000 0.446 213 E N 0.472 120.721 120.200 0.082 0.000 2.267 213 E HA -0.153 4.189 4.350 -0.013 0.000 0.197 213 E C 0.661 177.331 176.600 0.117 0.000 0.998 213 E CA 0.726 57.171 56.400 0.075 0.000 0.830 213 E CB -0.312 29.418 29.700 0.050 0.000 0.751 213 E HN 0.232 nan 8.360 nan 0.000 0.491 214 M N 2.972 122.683 119.600 0.184 0.000 3.596 214 M HA 0.078 4.550 4.480 -0.013 0.000 0.219 214 M C 0.872 177.315 176.300 0.238 0.000 1.471 214 M CA 0.250 55.648 55.300 0.165 0.000 1.644 214 M CB 0.166 32.834 32.600 0.113 0.000 1.083 214 M HN 0.168 nan 8.290 nan 0.000 0.579 215 T N -2.591 112.077 114.554 0.190 0.000 2.803 215 T HA -0.131 4.211 4.350 -0.013 0.000 0.269 215 T C 1.896 176.685 174.700 0.148 0.000 1.052 215 T CA 1.591 63.803 62.100 0.188 0.000 1.136 215 T CB -0.480 68.447 68.868 0.098 0.000 0.864 215 T HN 0.659 nan 8.240 nan 0.000 0.467 216 G N 1.668 110.520 108.800 0.088 0.000 2.421 216 G HA2 -0.073 3.879 3.960 -0.013 0.000 0.216 216 G HA3 -0.073 3.879 3.960 -0.013 0.000 0.216 216 G C 1.546 176.485 174.900 0.066 0.000 1.171 216 G CA 0.824 45.951 45.100 0.045 0.000 0.775 216 G HN 0.573 nan 8.290 nan 0.000 0.543 217 I N -1.016 119.583 120.570 0.047 0.000 2.226 217 I HA -0.147 4.016 4.170 -0.013 0.000 0.245 217 I C 2.587 178.682 176.117 -0.036 0.000 1.100 217 I CA 0.977 62.275 61.300 -0.004 0.000 1.374 217 I CB -0.266 37.644 38.000 -0.149 0.000 1.057 217 I HN 0.260 nan 8.210 nan 0.000 0.413 218 W N 0.777 122.108 121.300 0.053 0.000 2.402 218 W HA -0.093 4.558 4.660 -0.016 0.000 0.286 218 W C 2.813 179.337 176.519 0.009 0.000 1.221 218 W CA 0.618 57.969 57.345 0.011 0.000 1.257 218 W CB -0.190 29.259 29.460 -0.020 0.000 1.120 218 W HN -0.003 nan 8.180 nan 0.000 0.551 219 R N -0.419 120.215 120.500 0.223 0.000 2.075 219 R HA -0.222 4.111 4.340 -0.013 0.000 0.232 219 R C 2.172 178.538 176.300 0.109 0.000 1.126 219 R CA 1.574 57.746 56.100 0.121 0.000 0.963 219 R CB -0.952 29.384 30.300 0.059 0.000 0.858 219 R HN 0.246 nan 8.270 nan 0.000 0.435 220 Y N 1.494 121.775 120.300 -0.031 0.000 2.145 220 Y HA -0.180 4.364 4.550 -0.010 0.000 0.286 220 Y C 1.935 177.830 175.900 -0.008 0.000 1.145 220 Y CA 1.478 59.545 58.100 -0.055 0.000 1.148 220 Y CB -0.522 37.915 38.460 -0.038 0.000 0.981 220 Y HN 0.008 nan 8.280 nan 0.000 0.507 221 L N -1.051 120.140 121.223 -0.053 0.000 2.017 221 L HA -0.243 4.089 4.340 -0.013 0.000 0.208 221 L C 2.313 179.245 176.870 0.103 0.000 1.073 221 L CA 1.970 56.757 54.840 -0.088 0.000 0.745 221 L CB -1.037 40.954 42.059 -0.113 0.000 0.894 221 L HN 0.168 nan 8.230 nan 0.000 0.432 222 T N -0.510 114.104 114.554 0.100 0.000 2.833 222 T HA -0.127 4.215 4.350 -0.013 0.000 0.269 222 T C 1.732 176.499 174.700 0.111 0.000 1.054 222 T CA 1.110 63.277 62.100 0.112 0.000 1.135 222 T CB -0.182 68.740 68.868 0.089 0.000 0.869 222 T HN 0.313 nan 8.240 nan 0.000 0.466 223 N N 1.081 119.805 118.700 0.040 0.000 2.171 223 N HA 0.025 4.758 4.740 -0.013 0.000 0.184 223 N C 2.227 177.826 175.510 0.149 0.000 1.021 223 N CA 1.192 54.243 53.050 0.001 0.000 0.854 223 N CB -0.356 37.969 38.487 -0.271 0.000 0.994 223 N HN 0.385 nan 8.380 nan 0.000 0.426 224 A N 0.680 123.562 122.820 0.104 0.000 1.877 224 A HA -0.152 4.161 4.320 -0.013 0.000 0.216 224 A C 1.845 179.524 177.584 0.160 0.000 1.186 224 A CA 1.149 53.174 52.037 -0.020 0.000 0.620 224 A CB -1.169 17.433 19.000 -0.664 0.000 0.822 224 A HN 0.356 nan 8.150 nan 0.000 0.443 225 Y N 0.967 121.345 120.300 0.129 0.000 2.483 225 Y HA -0.153 4.389 4.550 -0.013 0.000 0.291 225 Y C 2.745 178.712 175.900 0.112 0.000 1.143 225 Y CA 1.196 59.430 58.100 0.223 0.000 1.289 225 Y CB 0.013 38.578 38.460 0.176 0.000 0.983 225 Y HN 0.494 nan 8.280 nan 0.000 0.556 226 S N -0.693 115.132 115.700 0.208 0.000 2.575 226 S HA 0.134 4.597 4.470 -0.013 0.000 0.215 226 S C 0.525 175.168 174.600 0.071 0.000 0.966 226 S CA -0.334 57.938 58.200 0.121 0.000 0.911 226 S CB 0.134 63.392 63.200 0.097 0.000 0.780 226 S HN 0.006 nan 8.310 nan 0.000 0.514 227 R N 1.777 122.311 120.500 0.058 0.000 2.393 227 R HA 0.360 4.693 4.340 -0.013 0.000 0.310 227 R C -0.179 176.019 176.300 -0.170 0.000 0.968 227 R CA -0.506 55.571 56.100 -0.039 0.000 0.867 227 R CB 1.155 31.434 30.300 -0.034 0.000 1.124 227 R HN 0.184 nan 8.270 nan 0.000 0.450 228 D N 2.076 122.325 120.400 -0.250 0.000 2.144 228 D HA -0.150 4.482 4.640 -0.013 0.000 0.199 228 D C 1.038 176.798 176.300 -0.901 0.000 0.984 228 D CA 1.471 55.235 54.000 -0.393 0.000 0.834 228 D CB 0.417 41.096 40.800 -0.202 0.000 0.955 228 D HN 0.523 nan 8.370 nan 0.000 0.465 229 E N -0.198 119.321 120.200 -1.136 0.000 2.171 229 E HA -0.171 4.171 4.350 -0.013 0.000 0.197 229 E C 1.639 177.775 176.600 -0.775 0.000 0.997 229 E CA 0.731 56.279 56.400 -1.420 0.000 0.810 229 E CB -0.202 28.936 29.700 -0.936 0.000 0.738 229 E HN 0.320 nan 8.360 nan 0.000 0.467 230 F N 0.234 119.798 119.950 -0.644 0.000 2.243 230 F HA 0.024 4.545 4.527 -0.011 0.000 0.287 230 F C 2.105 177.588 175.800 -0.529 0.000 1.067 230 F CA 1.215 58.898 58.000 -0.529 0.000 1.304 230 F CB -0.615 38.107 39.000 -0.465 0.000 1.087 230 F HN -0.152 nan 8.300 nan 0.000 0.513 231 T N 0.860 114.969 114.554 -0.742 0.000 2.684 231 T HA -0.230 4.112 4.350 -0.013 0.000 0.267 231 T C 1.491 175.863 174.700 -0.546 0.000 1.036 231 T CA 2.031 63.690 62.100 -0.735 0.000 1.148 231 T CB -0.699 67.957 68.868 -0.353 0.000 0.863 231 T HN 0.373 nan 8.240 nan 0.000 0.436 232 N N 0.704 119.162 118.700 -0.403 0.000 2.449 232 N HA 0.002 4.735 4.740 -0.013 0.000 0.191 232 N C 1.252 176.638 175.510 -0.206 0.000 1.161 232 N CA 0.737 53.677 53.050 -0.183 0.000 0.863 232 N CB 0.172 38.709 38.487 0.084 0.000 0.980 232 N HN 0.505 nan 8.380 nan 0.000 0.458 233 T N -3.746 110.540 114.554 -0.447 0.000 3.040 233 T HA 0.218 4.560 4.350 -0.013 0.000 0.266 233 T C 0.579 175.092 174.700 -0.312 0.000 1.005 233 T CA -0.352 61.472 62.100 -0.461 0.000 0.906 233 T CB -0.286 68.180 68.868 -0.670 0.000 1.082 233 T HN -0.024 nan 8.240 nan 0.000 0.531 234 C N 4.764 123.774 119.300 -0.483 0.000 2.527 234 C HA 0.548 5.000 4.460 -0.013 0.000 0.396 234 C C -1.736 173.131 174.990 -0.205 0.000 1.289 234 C CA -1.447 57.261 59.018 -0.516 0.000 2.047 234 C CB 0.664 27.843 27.740 -0.935 0.000 2.568 234 C HN 0.461 nan 8.230 nan 0.000 0.573 235 P HA 0.206 nan 4.420 nan 0.000 0.279 235 P C -0.435 176.915 177.300 0.082 0.000 1.252 235 P CA -0.066 63.062 63.100 0.048 0.000 0.811 235 P CB 0.701 32.464 31.700 0.105 0.000 1.035 236 S N 0.454 116.200 115.700 0.077 0.000 2.576 236 S HA 0.005 4.467 4.470 -0.013 0.000 0.272 236 S C 0.782 175.458 174.600 0.127 0.000 1.352 236 S CA -0.122 58.131 58.200 0.088 0.000 1.021 236 S CB -0.089 63.150 63.200 0.065 0.000 0.887 236 S HN 0.345 nan 8.310 nan 0.000 0.542 237 D N 0.934 121.406 120.400 0.120 0.000 2.178 237 D HA -0.081 4.552 4.640 -0.013 0.000 0.201 237 D C 1.698 178.037 176.300 0.065 0.000 0.980 237 D CA 1.333 55.381 54.000 0.080 0.000 0.842 237 D CB -0.275 40.562 40.800 0.063 0.000 0.948 237 D HN 0.700 nan 8.370 nan 0.000 0.472 238 K N 0.859 121.300 120.400 0.068 0.000 2.002 238 K HA -0.131 4.182 4.320 -0.013 0.000 0.209 238 K C 1.833 178.489 176.600 0.094 0.000 1.048 238 K CA 1.110 57.437 56.287 0.067 0.000 0.930 238 K CB 0.058 32.593 32.500 0.057 0.000 0.714 238 K HN -0.125 nan 8.250 nan 0.000 0.438 239 E N 0.153 120.412 120.200 0.100 0.000 2.153 239 E HA -0.139 4.204 4.350 -0.013 0.000 0.194 239 E C 2.038 178.732 176.600 0.158 0.000 0.988 239 E CA 1.131 57.601 56.400 0.117 0.000 0.811 239 E CB -0.143 29.621 29.700 0.106 0.000 0.746 239 E HN 0.183 nan 8.360 nan 0.000 0.466 240 V N 1.356 121.366 119.914 0.159 0.000 2.379 240 V HA -0.220 3.892 4.120 -0.013 0.000 0.245 240 V C 2.119 178.376 176.094 0.272 0.000 1.044 240 V CA 1.733 64.155 62.300 0.203 0.000 1.036 240 V CB -0.443 31.438 31.823 0.098 0.000 0.664 240 V HN 0.232 nan 8.190 nan 0.000 0.453 241 E N 0.115 120.433 120.200 0.197 0.000 2.077 241 E HA -0.187 4.156 4.350 -0.013 0.000 0.193 241 E C 2.203 179.016 176.600 0.355 0.000 0.989 241 E CA 1.487 58.043 56.400 0.260 0.000 0.800 241 E CB -0.223 29.521 29.700 0.072 0.000 0.746 241 E HN 0.531 nan 8.360 nan 0.000 0.452 242 I N 1.389 122.100 120.570 0.235 0.000 2.127 242 I HA -0.309 3.853 4.170 -0.013 0.000 0.241 242 I C 2.564 178.798 176.117 0.197 0.000 1.075 242 I CA 1.135 62.553 61.300 0.198 0.000 1.334 242 I CB -0.412 37.669 38.000 0.134 0.000 1.040 242 I HN 0.097 nan 8.210 nan 0.000 0.405 243 A N -0.498 122.445 122.820 0.205 0.000 2.084 243 A HA -0.227 4.085 4.320 -0.013 0.000 0.221 243 A C 1.793 179.395 177.584 0.031 0.000 1.161 243 A CA 1.574 53.690 52.037 0.132 0.000 0.653 243 A CB -0.791 18.311 19.000 0.171 0.000 0.802 243 A HN 0.568 nan 8.150 nan 0.000 0.457 244 Y N -0.321 120.052 120.300 0.123 0.000 2.507 244 Y HA 0.051 4.594 4.550 -0.012 0.000 0.254 244 Y C 2.421 178.201 175.900 -0.199 0.000 1.171 244 Y CA 0.352 58.459 58.100 0.012 0.000 1.238 244 Y CB 0.295 38.810 38.460 0.092 0.000 1.148 244 Y HN 0.452 nan 8.280 nan 0.000 0.525 245 S N -0.995 114.751 115.700 0.077 0.000 2.399 245 S HA -0.168 4.294 4.470 -0.013 0.000 0.231 245 S C 1.093 175.634 174.600 -0.099 0.000 1.022 245 S CA 1.783 59.999 58.200 0.027 0.000 0.983 245 S CB -0.084 63.211 63.200 0.159 0.000 0.803 245 S HN 0.299 nan 8.310 nan 0.000 0.480 246 D N 0.332 120.677 120.400 -0.092 0.000 2.360 246 D HA 0.261 4.893 4.640 -0.013 0.000 0.210 246 D C 1.723 177.941 176.300 -0.137 0.000 1.047 246 D CA 0.172 54.115 54.000 -0.096 0.000 0.854 246 D CB 0.432 41.194 40.800 -0.062 0.000 0.936 246 D HN 0.372 nan 8.370 nan 0.000 0.514 247 V N 0.857 120.660 119.914 -0.185 0.000 2.403 247 V HA 0.155 4.267 4.120 -0.013 0.000 0.239 247 V C 1.267 177.254 176.094 -0.178 0.000 1.041 247 V CA 0.599 62.791 62.300 -0.180 0.000 1.051 247 V CB -0.567 31.099 31.823 -0.260 0.000 0.704 247 V HN 0.138 nan 8.190 nan 0.000 0.472 248 A N 1.539 124.205 122.820 -0.257 0.000 2.511 248 A HA 0.307 4.620 4.320 -0.013 0.000 0.242 248 A C 0.175 177.585 177.584 -0.289 0.000 1.069 248 A CA 0.290 52.121 52.037 -0.344 0.000 0.763 248 A CB -0.030 18.550 19.000 -0.700 0.000 1.001 248 A HN 0.297 nan 8.150 nan 0.000 0.498 249 K N 2.335 122.615 120.400 -0.201 0.000 2.207 249 K HA 0.370 4.682 4.320 -0.013 0.000 0.255 249 K C -0.087 176.458 176.600 -0.092 0.000 0.941 249 K CA -0.513 55.695 56.287 -0.131 0.000 0.825 249 K CB 1.893 34.327 32.500 -0.109 0.000 1.119 249 K HN 0.781 nan 8.250 nan 0.000 0.430 250 R N 1.037 121.509 120.500 -0.047 0.000 2.679 250 R HA 0.280 4.612 4.340 -0.013 0.000 0.269 250 R C 0.050 176.335 176.300 -0.025 0.000 1.076 250 R CA -0.390 55.701 56.100 -0.014 0.000 1.160 250 R CB 0.431 30.738 30.300 0.011 0.000 1.054 250 R HN 0.371 nan 8.270 nan 0.000 0.507 251 L N 3.056 124.271 121.223 -0.013 0.000 2.312 251 L HA 0.178 4.510 4.340 -0.013 0.000 0.287 251 L C 0.655 177.524 176.870 -0.001 0.000 1.091 251 L CA -0.399 54.435 54.840 -0.010 0.000 0.846 251 L CB 0.489 42.548 42.059 0.000 0.000 1.219 251 L HN 0.795 nan 8.230 nan 0.000 0.439 252 T N -1.033 113.518 114.554 -0.005 0.000 2.849 252 T HA 0.317 4.659 4.350 -0.013 0.000 0.276 252 T C 0.697 175.398 174.700 0.001 0.000 0.971 252 T CA -0.827 61.272 62.100 -0.001 0.000 0.949 252 T CB 1.353 70.218 68.868 -0.005 0.000 1.093 252 T HN 0.454 nan 8.240 nan 0.000 0.545 253 K N -0.098 120.303 120.400 0.002 0.000 2.410 253 K HA 0.306 4.618 4.320 -0.013 0.000 0.200 253 K C 0.185 176.785 176.600 0.001 0.000 1.023 253 K CA -0.265 56.023 56.287 0.003 0.000 1.149 253 K CB -0.163 32.340 32.500 0.005 0.000 0.859 253 K HN 0.421 nan 8.250 nan 0.000 0.514 254 L N 3.868 125.090 121.223 -0.001 0.000 2.700 254 L HA -0.118 4.214 4.340 -0.013 0.000 0.276 254 L C 0.583 177.452 176.870 -0.002 0.000 1.200 254 L CA -0.130 54.709 54.840 -0.003 0.000 0.951 254 L CB -0.143 41.913 42.059 -0.006 0.000 1.226 254 L HN 0.357 nan 8.230 nan 0.000 0.489 255 E N 0.000 120.199 120.200 -0.001 0.000 2.725 255 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 255 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 255 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440