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 3k4u_1_D DATA FIRST_RESID 1 DATA SEQUENCE LRGELRVGLE PGYLPFEXKD KKGNVIGFDV DLAREXAKAX GVKLKLVPTS DATA SEQUENCE WDGLIPGLVT EKFDIIISGX TISQERNLRV NFVEPYIVVG QSLLVKKGLE DATA SEQUENCE KGVKSYKDLD KPELTLVTKF GVSAEYAAKR LFKNAKLKTY DTEAEAVQEV DATA SEQUENCE LNGKADXFIF DLPFNVAFXA QKGQGYLVHL DTSLTYEPLG WAIKKGDPDF DATA SEQUENCE LNWLNHFLAQ IKHDGSYDEL YERWFVDTKW LEK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.736 176.870 -0.223 0.000 1.165 1 L CA 0.000 54.680 54.840 -0.267 0.000 0.813 1 L CB 0.000 41.853 42.059 -0.343 0.000 0.961 2 R N 1.915 122.319 120.500 -0.160 0.000 2.562 2 R HA 0.887 5.228 4.340 0.001 0.000 0.298 2 R C 0.608 176.845 176.300 -0.104 0.000 0.961 2 R CA 0.067 56.091 56.100 -0.127 0.000 0.881 2 R CB 2.022 32.262 30.300 -0.100 0.000 1.159 2 R HN 1.146 nan 8.270 nan 0.000 0.450 3 G N 2.408 111.152 108.800 -0.093 0.000 2.472 3 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 3 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 3 G C -0.808 174.047 174.900 -0.075 0.000 2.125 3 G CA 0.074 45.130 45.100 -0.073 0.000 1.637 3 G HN 0.609 nan 8.290 nan 0.000 0.548 4 E N -0.372 119.780 120.200 -0.081 0.000 2.408 4 E HA 0.700 5.051 4.350 0.001 0.000 0.275 4 E C -1.438 175.108 176.600 -0.090 0.000 0.935 4 E CA -1.117 55.238 56.400 -0.076 0.000 0.775 4 E CB 2.562 32.231 29.700 -0.052 0.000 1.277 4 E HN 0.908 nan 8.360 nan 0.000 0.455 5 L N 1.500 122.670 121.223 -0.089 0.000 2.276 5 L HA 0.460 4.801 4.340 0.001 0.000 0.286 5 L C -0.956 175.885 176.870 -0.049 0.000 1.024 5 L CA -0.275 54.512 54.840 -0.088 0.000 0.826 5 L CB 0.781 42.770 42.059 -0.117 0.000 1.211 5 L HN 0.516 nan 8.230 nan 0.000 0.422 6 R N 4.130 124.627 120.500 -0.005 0.000 2.254 6 R HA 0.690 5.030 4.340 0.001 0.000 0.318 6 R C -1.179 175.151 176.300 0.050 0.000 1.031 6 R CA -0.664 55.460 56.100 0.040 0.000 0.905 6 R CB 1.595 31.962 30.300 0.112 0.000 1.050 6 R HN 0.480 nan 8.270 nan 0.000 0.456 7 V N 1.965 121.839 119.914 -0.066 0.000 2.531 7 V HA 0.512 4.633 4.120 0.001 0.000 0.301 7 V C 0.373 176.208 176.094 -0.431 0.000 1.034 7 V CA -0.982 61.212 62.300 -0.177 0.000 0.865 7 V CB 1.962 33.685 31.823 -0.166 0.000 0.995 7 V HN 0.944 nan 8.190 nan 0.000 0.424 8 G N 4.712 113.005 108.800 -0.846 0.000 2.348 8 G HA2 0.742 4.703 3.960 0.001 0.000 0.312 8 G HA3 0.742 4.703 3.960 0.001 0.000 0.312 8 G C -1.133 173.440 174.900 -0.545 0.000 1.126 8 G CA -0.333 43.998 45.100 -1.283 0.000 0.865 8 G HN 0.714 nan 8.290 nan 0.000 0.474 9 L N -0.991 120.036 121.223 -0.327 0.000 2.671 9 L HA 0.708 5.049 4.340 0.001 0.000 0.259 9 L C -0.670 176.207 176.870 0.011 0.000 1.021 9 L CA -1.441 53.345 54.840 -0.091 0.000 0.871 9 L CB 2.027 44.069 42.059 -0.030 0.000 1.472 9 L HN 0.535 nan 8.230 nan 0.000 0.410 10 E N 2.098 122.400 120.200 0.171 0.000 2.145 10 E HA 0.507 4.858 4.350 0.001 0.000 0.262 10 E C -2.532 174.200 176.600 0.221 0.000 0.883 10 E CA -1.946 54.587 56.400 0.222 0.000 0.748 10 E CB 1.778 31.706 29.700 0.381 0.000 1.140 10 E HN 0.584 nan 8.360 nan 0.000 0.417 11 P HA 0.143 nan 4.420 nan 0.000 0.269 11 P C 0.481 177.880 177.300 0.165 0.000 1.209 11 P CA 0.522 63.709 63.100 0.144 0.000 0.776 11 P CB 1.269 33.026 31.700 0.094 0.000 0.876 12 G N 1.088 110.005 108.800 0.195 0.000 2.813 12 G HA2 -0.184 3.777 3.960 0.001 0.000 0.194 12 G HA3 -0.184 3.777 3.960 0.001 0.000 0.194 12 G C -0.408 174.697 174.900 0.340 0.000 1.010 12 G CA -0.480 44.740 45.100 0.200 0.000 0.771 12 G HN 0.578 nan 8.290 nan 0.000 0.485 13 Y N 3.144 123.579 120.300 0.224 0.000 2.802 13 Y HA 0.569 5.120 4.550 0.001 0.000 0.330 13 Y C 0.251 176.378 175.900 0.379 0.000 1.193 13 Y CA -1.437 56.873 58.100 0.350 0.000 1.427 13 Y CB 0.050 38.659 38.460 0.248 0.000 1.357 13 Y HN -0.035 nan 8.280 nan 0.000 0.501 14 L N 7.666 129.252 121.223 0.605 0.000 2.559 14 L HA -0.028 4.312 4.340 0.001 0.000 0.282 14 L C -1.435 175.638 176.870 0.338 0.000 1.232 14 L CA -1.384 53.624 54.840 0.281 0.000 0.885 14 L CB 0.297 42.464 42.059 0.179 0.000 1.131 14 L HN 0.501 nan 8.230 nan 0.000 0.498 15 P HA 0.018 nan 4.420 nan 0.000 0.262 15 P C 1.367 178.193 177.300 -0.790 0.000 1.304 15 P CA 0.403 63.062 63.100 -0.735 0.000 0.859 15 P CB 0.203 31.189 31.700 -1.190 0.000 1.310 16 F N 1.215 120.877 119.950 -0.480 0.000 2.051 16 F HA -0.106 4.422 4.527 0.001 0.000 0.296 16 F C 1.140 176.744 175.800 -0.328 0.000 1.122 16 F CA 1.296 59.090 58.000 -0.345 0.000 1.201 16 F CB -0.274 38.514 39.000 -0.354 0.000 0.978 16 F HN -0.029 nan 8.300 nan 0.000 0.472 20 D N 1.428 121.878 120.400 0.083 0.000 2.393 20 D HA 0.020 4.660 4.640 0.001 0.000 0.246 20 D C 0.897 177.236 176.300 0.066 0.000 1.275 20 D CA -0.325 53.730 54.000 0.092 0.000 0.979 20 D CB 0.715 41.574 40.800 0.099 0.000 1.101 20 D HN 0.614 nan 8.370 nan 0.000 0.505 21 K N -0.272 120.162 120.400 0.058 0.000 2.103 21 K HA -0.218 4.103 4.320 0.001 0.000 0.207 21 K C 1.852 178.472 176.600 0.034 0.000 1.048 21 K CA 1.061 57.371 56.287 0.039 0.000 0.930 21 K CB -0.202 32.315 32.500 0.029 0.000 0.716 21 K HN 0.305 nan 8.250 nan 0.000 0.444 22 K N 0.344 120.766 120.400 0.038 0.000 2.209 22 K HA -0.127 4.194 4.320 0.001 0.000 0.204 22 K C 1.024 177.642 176.600 0.030 0.000 1.048 22 K CA 1.465 57.771 56.287 0.032 0.000 0.940 22 K CB -0.087 32.433 32.500 0.034 0.000 0.729 22 K HN 0.564 nan 8.250 nan 0.000 0.451 23 G N 0.088 108.909 108.800 0.035 0.000 2.231 23 G HA2 -0.206 3.755 3.960 0.001 0.000 0.206 23 G HA3 -0.206 3.755 3.960 0.001 0.000 0.206 23 G C -0.503 174.416 174.900 0.032 0.000 0.996 23 G CA -0.086 45.034 45.100 0.032 0.000 0.645 23 G HN 0.403 nan 8.290 nan 0.000 0.498 24 N N -0.125 118.597 118.700 0.035 0.000 2.530 24 N HA 0.476 5.216 4.740 0.001 0.000 0.277 24 N C -0.004 175.527 175.510 0.035 0.000 1.168 24 N CA 0.203 53.273 53.050 0.032 0.000 0.979 24 N CB 2.569 41.077 38.487 0.034 0.000 1.141 24 N HN 0.378 nan 8.380 nan 0.000 0.459 25 V N 3.634 123.561 119.914 0.022 0.000 2.439 25 V HA 0.677 4.798 4.120 0.001 0.000 0.282 25 V C -0.279 175.812 176.094 -0.006 0.000 1.039 25 V CA -0.166 62.141 62.300 0.012 0.000 0.913 25 V CB -0.107 31.718 31.823 0.004 0.000 0.983 25 V HN 0.652 nan 8.190 nan 0.000 0.460 26 I N 3.844 124.398 120.570 -0.027 0.000 3.279 26 I HA 1.098 5.269 4.170 0.001 0.000 0.315 26 I C -0.090 175.848 176.117 -0.297 0.000 1.225 26 I CA -0.308 60.952 61.300 -0.068 0.000 0.947 26 I CB 1.971 40.018 38.000 0.079 0.000 1.293 26 I HN 1.253 nan 8.210 nan 0.000 0.468 27 G N 0.918 109.312 108.800 -0.676 0.000 2.353 27 G HA2 -0.057 3.904 3.960 0.001 0.000 0.615 27 G HA3 -0.057 3.904 3.960 0.001 0.000 0.615 27 G C -0.502 173.538 174.900 -1.433 0.000 1.280 27 G CA -0.108 44.001 45.100 -1.652 0.000 1.000 27 G HN 1.051 nan 8.290 nan 0.000 0.516 28 F N 0.895 119.773 119.950 -1.786 0.000 2.027 28 F HA -0.097 4.430 4.527 0.001 0.000 0.297 28 F C 2.433 177.979 175.800 -0.423 0.000 1.129 28 F CA 2.978 60.295 58.000 -1.138 0.000 1.195 28 F CB -0.270 38.188 39.000 -0.903 0.000 0.960 28 F HN 0.462 nan 8.300 nan 0.000 0.485 29 D N 0.109 120.383 120.400 -0.210 0.000 2.116 29 D HA -0.187 4.454 4.640 0.001 0.000 0.193 29 D C 2.549 178.718 176.300 -0.218 0.000 0.998 29 D CA 1.886 55.814 54.000 -0.120 0.000 0.836 29 D CB -0.778 40.092 40.800 0.117 0.000 0.951 29 D HN 0.252 nan 8.370 nan 0.000 0.449 30 V N 1.419 121.204 119.914 -0.216 0.000 2.250 30 V HA -0.293 3.828 4.120 0.001 0.000 0.250 30 V C 1.941 177.950 176.094 -0.142 0.000 1.060 30 V CA 2.164 64.361 62.300 -0.171 0.000 1.030 30 V CB -0.550 31.175 31.823 -0.163 0.000 0.643 30 V HN 0.078 nan 8.190 nan 0.000 0.445 31 D N -0.518 119.791 120.400 -0.153 0.000 2.144 31 D HA -0.110 4.531 4.640 0.001 0.000 0.199 31 D C 1.964 178.214 176.300 -0.083 0.000 0.984 31 D CA 0.769 54.741 54.000 -0.047 0.000 0.834 31 D CB -0.317 40.533 40.800 0.083 0.000 0.955 31 D HN 0.186 nan 8.370 nan 0.000 0.465 32 L N 0.931 122.028 121.223 -0.209 0.000 1.989 32 L HA -0.133 4.208 4.340 0.001 0.000 0.211 32 L C 2.364 179.168 176.870 -0.111 0.000 1.071 32 L CA 1.590 56.337 54.840 -0.156 0.000 0.749 32 L CB -1.402 40.495 42.059 -0.270 0.000 0.890 32 L HN -0.009 nan 8.230 nan 0.000 0.431 33 A N -1.013 121.695 122.820 -0.186 0.000 1.908 33 A HA -0.265 4.056 4.320 0.001 0.000 0.218 33 A C 2.526 180.047 177.584 -0.105 0.000 1.181 33 A CA 1.889 53.814 52.037 -0.186 0.000 0.627 33 A CB -0.539 18.352 19.000 -0.183 0.000 0.818 33 A HN 0.367 nan 8.150 nan 0.000 0.445 34 R N -0.183 120.279 120.500 -0.064 0.000 2.073 34 R HA -0.081 4.260 4.340 0.001 0.000 0.234 34 R C 0.886 177.194 176.300 0.014 0.000 1.134 34 R CA 1.133 57.219 56.100 -0.023 0.000 0.952 34 R CB -0.141 30.158 30.300 -0.001 0.000 0.850 34 R HN 0.504 nan 8.270 nan 0.000 0.433 38 K N 0.964 121.355 120.400 -0.015 0.000 2.148 38 K HA 0.217 4.538 4.320 0.001 0.000 0.204 38 K C 1.119 177.747 176.600 0.046 0.000 1.050 38 K CA 1.121 57.420 56.287 0.020 0.000 0.942 38 K CB -0.218 32.311 32.500 0.050 0.000 0.724 38 K HN 0.657 nan 8.250 nan 0.000 0.446 42 V N -0.231 119.647 119.914 -0.060 0.000 3.242 42 V HA 0.539 4.660 4.120 0.001 0.000 0.298 42 V C -0.864 175.194 176.094 -0.060 0.000 1.352 42 V CA -1.313 60.942 62.300 -0.073 0.000 1.052 42 V CB 2.575 34.329 31.823 -0.114 0.000 1.101 42 V HN 0.386 nan 8.190 nan 0.000 0.446 43 K N 1.477 121.843 120.400 -0.056 0.000 2.118 43 K HA 0.708 5.029 4.320 0.001 0.000 0.264 43 K C -0.822 175.747 176.600 -0.052 0.000 1.000 43 K CA -0.262 55.999 56.287 -0.044 0.000 0.929 43 K CB 0.957 33.435 32.500 -0.036 0.000 1.021 43 K HN 0.483 nan 8.250 nan 0.000 0.463 44 L N 1.340 122.537 121.223 -0.044 0.000 2.313 44 L HA 0.468 4.808 4.340 0.001 0.000 0.283 44 L C -1.208 175.638 176.870 -0.041 0.000 1.013 44 L CA -0.298 54.511 54.840 -0.051 0.000 0.816 44 L CB 1.170 43.197 42.059 -0.053 0.000 1.236 44 L HN 0.530 nan 8.230 nan 0.000 0.419 45 K N 5.403 125.777 120.400 -0.043 0.000 2.616 45 K HA 0.524 4.845 4.320 0.001 0.000 0.241 45 K C -1.555 175.018 176.600 -0.045 0.000 0.961 45 K CA -0.339 55.928 56.287 -0.033 0.000 0.942 45 K CB 0.564 33.052 32.500 -0.020 0.000 1.153 45 K HN 0.658 nan 8.250 nan 0.000 0.452 46 L N 2.925 124.115 121.223 -0.056 0.000 2.452 46 L HA 0.380 4.720 4.340 0.001 0.000 0.267 46 L C -0.286 176.539 176.870 -0.075 0.000 1.188 46 L CA -0.900 53.889 54.840 -0.084 0.000 0.821 46 L CB 1.014 43.028 42.059 -0.075 0.000 1.102 46 L HN 0.259 nan 8.230 nan 0.000 0.470 47 V N 2.576 122.410 119.914 -0.133 0.000 2.380 47 V HA 0.270 4.391 4.120 0.001 0.000 0.272 47 V C -2.303 173.700 176.094 -0.152 0.000 1.011 47 V CA -1.435 60.805 62.300 -0.100 0.000 0.826 47 V CB 1.141 32.940 31.823 -0.041 0.000 1.040 47 V HN 0.591 nan 8.190 nan 0.000 0.441 48 P HA 0.480 nan 4.420 nan 0.000 0.275 48 P C -0.294 177.000 177.300 -0.011 0.000 1.227 48 P CA 0.268 63.342 63.100 -0.044 0.000 0.781 48 P CB 0.829 32.528 31.700 -0.001 0.000 0.906 49 T N 0.171 114.729 114.554 0.006 0.000 2.932 49 T HA 0.335 4.685 4.350 0.001 0.000 0.318 49 T C -0.525 174.236 174.700 0.101 0.000 1.265 49 T CA -0.685 61.447 62.100 0.054 0.000 1.036 49 T CB 1.194 70.095 68.868 0.054 0.000 1.209 49 T HN 0.345 nan 8.240 nan 0.000 0.484 50 S N 1.803 117.577 115.700 0.125 0.000 2.579 50 S HA 0.074 4.545 4.470 0.001 0.000 0.275 50 S C 1.316 176.050 174.600 0.223 0.000 1.345 50 S CA -0.460 57.848 58.200 0.180 0.000 1.031 50 S CB 0.325 63.620 63.200 0.157 0.000 0.892 50 S HN 0.783 nan 8.310 nan 0.000 0.529 51 W N 3.333 124.690 121.300 0.096 0.000 2.315 51 W HA -0.242 4.419 4.660 0.001 0.000 0.323 51 W C 1.552 178.136 176.519 0.109 0.000 1.233 51 W CA 2.483 59.887 57.345 0.098 0.000 1.267 51 W CB -0.764 28.748 29.460 0.087 0.000 1.160 51 W HN 1.007 nan 8.180 nan 0.000 0.474 52 D N -0.717 119.827 120.400 0.240 0.000 2.265 52 D HA -0.133 4.508 4.640 0.001 0.000 0.208 52 D C 1.931 178.260 176.300 0.050 0.000 0.977 52 D CA 1.674 55.758 54.000 0.139 0.000 0.871 52 D CB -1.553 39.378 40.800 0.218 0.000 0.925 52 D HN 0.199 nan 8.370 nan 0.000 0.485 53 G N -0.451 108.386 108.800 0.061 0.000 3.233 53 G HA2 0.200 4.161 3.960 0.001 0.000 0.227 53 G HA3 0.200 4.161 3.960 0.001 0.000 0.227 53 G C 1.390 176.336 174.900 0.076 0.000 1.175 53 G CA -0.254 44.883 45.100 0.062 0.000 0.781 53 G HN 0.253 nan 8.290 nan 0.000 0.542 54 L N -0.299 120.910 121.223 -0.023 0.000 2.121 54 L HA 0.199 4.539 4.340 0.001 0.000 0.200 54 L C 2.694 179.601 176.870 0.062 0.000 1.077 54 L CA 0.487 55.349 54.840 0.036 0.000 0.766 54 L CB -0.210 41.683 42.059 -0.277 0.000 0.931 54 L HN 0.147 nan 8.230 nan 0.000 0.452 55 I N 0.545 121.063 120.570 -0.087 0.000 2.127 55 I HA -0.200 3.970 4.170 0.001 0.000 0.241 55 I C -0.466 175.613 176.117 -0.064 0.000 1.075 55 I CA 1.482 62.744 61.300 -0.063 0.000 1.334 55 I CB -1.431 36.527 38.000 -0.069 0.000 1.040 55 I HN 0.242 nan 8.210 nan 0.000 0.405 56 P HA -0.056 nan 4.420 nan 0.000 0.226 56 P C 1.487 178.710 177.300 -0.129 0.000 1.153 56 P CA 1.309 64.368 63.100 -0.068 0.000 0.777 56 P CB -0.230 31.451 31.700 -0.031 0.000 0.794 57 G N 0.504 109.218 108.800 -0.143 0.000 2.394 57 G HA2 -0.205 3.756 3.960 0.001 0.000 0.214 57 G HA3 -0.205 3.756 3.960 0.001 0.000 0.214 57 G C 1.424 175.845 174.900 -0.798 0.000 1.176 57 G CA 0.462 45.347 45.100 -0.359 0.000 0.786 57 G HN 0.235 nan 8.290 nan 0.000 0.533 58 L N 0.888 121.690 121.223 -0.701 0.000 1.970 58 L HA -0.060 4.280 4.340 0.001 0.000 0.212 58 L C 2.917 179.602 176.870 -0.308 0.000 1.071 58 L CA 1.672 56.189 54.840 -0.538 0.000 0.751 58 L CB -0.602 41.396 42.059 -0.101 0.000 0.889 58 L HN 0.071 nan 8.230 nan 0.000 0.432 59 V N -0.924 118.873 119.914 -0.194 0.000 2.469 59 V HA -0.291 3.830 4.120 0.001 0.000 0.251 59 V C 2.302 178.311 176.094 -0.141 0.000 1.064 59 V CA 2.156 64.378 62.300 -0.130 0.000 1.066 59 V CB -1.021 30.749 31.823 -0.087 0.000 0.667 59 V HN 0.559 nan 8.190 nan 0.000 0.461 60 T N -0.733 113.710 114.554 -0.186 0.000 3.160 60 T HA 0.012 4.363 4.350 0.001 0.000 0.257 60 T C 0.775 175.363 174.700 -0.187 0.000 1.147 60 T CA 0.391 62.392 62.100 -0.164 0.000 1.064 60 T CB -0.331 68.443 68.868 -0.157 0.000 0.949 60 T HN 0.730 nan 8.240 nan 0.000 0.526 61 E N -0.226 119.832 120.200 -0.237 0.000 2.694 61 E HA -0.226 4.125 4.350 0.001 0.000 0.272 61 E C 0.763 177.215 176.600 -0.248 0.000 1.040 61 E CA 0.388 56.658 56.400 -0.216 0.000 0.809 61 E CB -1.149 28.473 29.700 -0.130 0.000 1.389 61 E HN 0.431 nan 8.360 nan 0.000 0.413 62 K N -0.385 119.764 120.400 -0.419 0.000 2.366 62 K HA 0.042 4.362 4.320 0.001 0.000 0.198 62 K C 0.346 176.816 176.600 -0.216 0.000 1.044 62 K CA 1.237 57.319 56.287 -0.342 0.000 0.973 62 K CB 0.196 32.484 32.500 -0.354 0.000 0.767 62 K HN 0.282 nan 8.250 nan 0.000 0.475 63 F N -3.614 116.316 119.950 -0.033 0.000 2.807 63 F HA 0.282 4.810 4.527 0.001 0.000 0.316 63 F C -0.345 175.441 175.800 -0.023 0.000 1.162 63 F CA -1.330 56.650 58.000 -0.034 0.000 0.910 63 F CB 0.593 39.572 39.000 -0.034 0.000 1.314 63 F HN -0.304 nan 8.300 nan 0.000 0.454 64 D N 0.466 121.010 120.400 0.240 0.000 2.301 64 D HA 0.224 4.864 4.640 0.001 0.000 0.206 64 D C 0.018 176.469 176.300 0.250 0.000 0.979 64 D CA 1.349 55.454 54.000 0.174 0.000 0.874 64 D CB 1.628 42.501 40.800 0.121 0.000 0.968 64 D HN 0.446 nan 8.370 nan 0.000 0.510 65 I N 0.373 121.099 120.570 0.260 0.000 2.827 65 I HA 0.270 4.441 4.170 0.001 0.000 0.298 65 I C -1.566 174.624 176.117 0.122 0.000 1.235 65 I CA -0.796 60.588 61.300 0.140 0.000 1.021 65 I CB 2.810 40.818 38.000 0.014 0.000 1.259 65 I HN -0.329 nan 8.210 nan 0.000 0.427 66 I N 7.051 127.670 120.570 0.081 0.000 2.385 66 I HA 0.389 4.560 4.170 0.001 0.000 0.294 66 I C -0.530 175.625 176.117 0.064 0.000 0.988 66 I CA -0.364 60.956 61.300 0.033 0.000 1.265 66 I CB 1.374 39.403 38.000 0.047 0.000 1.388 66 I HN 0.350 nan 8.210 nan 0.000 0.480 67 I N 5.396 125.980 120.570 0.024 0.000 2.796 67 I HA 0.180 4.351 4.170 0.001 0.000 0.279 67 I C 0.222 176.451 176.117 0.188 0.000 1.289 67 I CA 0.225 61.596 61.300 0.119 0.000 1.021 67 I CB 0.949 38.876 38.000 -0.121 0.000 1.414 67 I HN 0.438 nan 8.210 nan 0.000 0.562 68 S N 2.688 118.563 115.700 0.292 0.000 2.754 68 S HA 0.479 4.950 4.470 0.001 0.000 0.247 68 S C 0.741 175.546 174.600 0.341 0.000 1.031 68 S CA 0.267 58.670 58.200 0.338 0.000 1.014 68 S CB 0.398 63.829 63.200 0.385 0.000 0.918 68 S HN 0.948 nan 8.310 nan 0.000 0.519 72 I N 3.724 123.975 120.570 -0.533 0.000 2.357 72 I HA 0.228 4.398 4.170 0.001 0.000 0.300 72 I C 0.986 176.821 176.117 -0.469 0.000 1.159 72 I CA 0.093 60.803 61.300 -0.983 0.000 1.339 72 I CB -0.133 37.411 38.000 -0.761 0.000 1.458 72 I HN 0.619 nan 8.210 nan 0.000 0.577 73 S N 3.759 119.262 115.700 -0.328 0.000 2.593 73 S HA 0.322 4.793 4.470 0.001 0.000 0.297 73 S C 0.632 175.193 174.600 -0.066 0.000 1.112 73 S CA -0.810 57.315 58.200 -0.125 0.000 1.043 73 S CB 2.122 65.304 63.200 -0.029 0.000 1.054 73 S HN 0.478 nan 8.310 nan 0.000 0.516 74 Q N 0.984 120.761 119.800 -0.038 0.000 2.297 74 Q HA -0.077 4.263 4.340 0.001 0.000 0.208 74 Q C 1.828 177.839 176.000 0.018 0.000 0.981 74 Q CA 1.952 57.752 55.803 -0.005 0.000 0.876 74 Q CB -0.305 28.425 28.738 -0.014 0.000 0.921 74 Q HN 0.959 nan 8.270 nan 0.000 0.446 75 E N 0.126 120.333 120.200 0.012 0.000 2.033 75 E HA -0.094 4.257 4.350 0.001 0.000 0.189 75 E C 1.787 178.427 176.600 0.067 0.000 0.979 75 E CA 0.494 56.904 56.400 0.016 0.000 0.802 75 E CB 0.098 29.781 29.700 -0.028 0.000 0.763 75 E HN 0.184 nan 8.360 nan 0.000 0.449 76 R N 0.402 120.972 120.500 0.118 0.000 2.091 76 R HA -0.121 4.220 4.340 0.001 0.000 0.238 76 R C 2.177 178.621 176.300 0.240 0.000 1.136 76 R CA 1.593 57.811 56.100 0.197 0.000 0.959 76 R CB -0.492 29.998 30.300 0.316 0.000 0.856 76 R HN 0.324 nan 8.270 nan 0.000 0.437 77 N N 0.665 119.525 118.700 0.267 0.000 2.521 77 N HA -0.054 4.687 4.740 0.001 0.000 0.188 77 N C 1.379 176.983 175.510 0.157 0.000 1.146 77 N CA -0.038 53.200 53.050 0.313 0.000 0.893 77 N CB 0.198 38.845 38.487 0.267 0.000 0.975 77 N HN 0.203 nan 8.380 nan 0.000 0.451 78 L N -0.094 121.191 121.223 0.103 0.000 2.240 78 L HA 0.005 4.346 4.340 0.001 0.000 0.211 78 L C 2.276 179.176 176.870 0.050 0.000 1.106 78 L CA 0.656 55.533 54.840 0.062 0.000 0.793 78 L CB -0.029 42.054 42.059 0.040 0.000 0.927 78 L HN 0.169 nan 8.230 nan 0.000 0.446 79 R N -0.878 119.655 120.500 0.055 0.000 2.175 79 R HA 0.113 4.454 4.340 0.001 0.000 0.202 79 R C 0.340 176.640 176.300 0.000 0.000 1.018 79 R CA 0.498 56.613 56.100 0.025 0.000 1.029 79 R CB 0.619 30.934 30.300 0.025 0.000 0.959 79 R HN 0.232 nan 8.270 nan 0.000 0.480 80 V N -1.732 118.179 119.914 -0.005 0.000 3.156 80 V HA 0.546 4.667 4.120 0.001 0.000 0.310 80 V C -1.446 174.600 176.094 -0.081 0.000 1.234 80 V CA -1.255 60.994 62.300 -0.085 0.000 1.065 80 V CB 2.285 33.991 31.823 -0.194 0.000 1.088 80 V HN -0.099 nan 8.190 nan 0.000 0.451 81 N N 0.171 118.782 118.700 -0.147 0.000 2.430 81 N HA 0.734 5.475 4.740 0.001 0.000 0.298 81 N C -1.509 173.867 175.510 -0.224 0.000 1.130 81 N CA -0.228 52.790 53.050 -0.052 0.000 0.894 81 N CB 1.550 40.038 38.487 0.002 0.000 1.209 81 N HN 0.710 nan 8.380 nan 0.000 0.503 82 F N 0.030 120.009 119.950 0.047 0.000 2.532 82 F HA 0.417 4.945 4.527 0.001 0.000 0.321 82 F C 0.555 176.379 175.800 0.039 0.000 1.089 82 F CA -0.927 57.106 58.000 0.056 0.000 0.926 82 F CB 1.268 40.295 39.000 0.044 0.000 1.168 82 F HN 0.008 nan 8.300 nan 0.000 0.459 83 V N 1.600 121.645 119.914 0.219 0.000 3.432 83 V HA -0.000 4.120 4.120 0.001 0.000 0.304 83 V C 0.567 176.709 176.094 0.080 0.000 1.107 83 V CA -0.685 61.694 62.300 0.133 0.000 1.153 83 V CB 0.244 32.163 31.823 0.161 0.000 1.072 83 V HN 0.584 nan 8.190 nan 0.000 0.485 84 E N 1.858 122.054 120.200 -0.006 0.000 2.436 84 E HA 0.097 4.448 4.350 0.001 0.000 0.262 84 E C -2.298 174.232 176.600 -0.116 0.000 1.063 84 E CA -1.337 55.031 56.400 -0.053 0.000 0.944 84 E CB 0.022 29.677 29.700 -0.075 0.000 0.950 84 E HN 0.432 nan 8.360 nan 0.000 0.444 85 P HA -0.038 nan 4.420 nan 0.000 0.267 85 P C -0.069 177.135 177.300 -0.161 0.000 1.209 85 P CA 0.469 63.484 63.100 -0.141 0.000 0.763 85 P CB -0.163 31.453 31.700 -0.140 0.000 0.816 86 Y N 3.720 123.826 120.300 -0.322 0.000 2.511 86 Y HA 0.534 5.084 4.550 0.001 0.000 0.279 86 Y C 0.434 176.362 175.900 0.047 0.000 1.157 86 Y CA -0.323 57.640 58.100 -0.228 0.000 1.300 86 Y CB 0.302 38.586 38.460 -0.294 0.000 1.052 86 Y HN 0.167 nan 8.280 nan 0.000 0.529 87 I N -0.158 120.233 120.570 -0.299 0.000 2.763 87 I HA 0.394 4.565 4.170 0.001 0.000 0.292 87 I C -1.968 174.006 176.117 -0.238 0.000 1.610 87 I CA -1.010 60.180 61.300 -0.183 0.000 1.002 87 I CB 1.978 39.908 38.000 -0.118 0.000 1.416 87 I HN -0.255 nan 8.210 nan 0.000 0.479 88 V N 6.769 126.576 119.914 -0.178 0.000 2.555 88 V HA 0.751 4.872 4.120 0.001 0.000 0.302 88 V C -0.407 175.590 176.094 -0.161 0.000 1.038 88 V CA -0.413 61.746 62.300 -0.235 0.000 0.887 88 V CB 1.834 33.512 31.823 -0.242 0.000 0.991 88 V HN 0.507 nan 8.190 nan 0.000 0.434 89 V N 2.150 121.946 119.914 -0.196 0.000 3.182 89 V HA 1.036 5.156 4.120 0.001 0.000 0.308 89 V C 0.006 176.026 176.094 -0.125 0.000 1.240 89 V CA 0.060 62.312 62.300 -0.080 0.000 1.063 89 V CB 2.693 34.511 31.823 -0.009 0.000 1.076 89 V HN 1.081 nan 8.190 nan 0.000 0.446 90 G N 0.676 109.447 108.800 -0.048 0.000 2.616 90 G HA2 0.516 4.477 3.960 0.001 0.000 0.294 90 G HA3 0.516 4.477 3.960 0.001 0.000 0.294 90 G C -1.954 172.923 174.900 -0.039 0.000 1.489 90 G CA -0.596 44.465 45.100 -0.065 0.000 0.836 90 G HN 0.507 nan 8.290 nan 0.000 0.527 91 Q N 0.117 119.862 119.800 -0.091 0.000 2.332 91 Q HA 0.596 4.937 4.340 0.001 0.000 0.263 91 Q C 0.608 176.588 176.000 -0.034 0.000 0.979 91 Q CA 0.472 56.204 55.803 -0.117 0.000 0.885 91 Q CB 1.133 29.751 28.738 -0.199 0.000 1.218 91 Q HN 0.974 nan 8.270 nan 0.000 0.405 92 S N 2.375 118.085 115.700 0.017 0.000 2.840 92 S HA 0.841 5.312 4.470 0.001 0.000 0.307 92 S C -1.312 173.353 174.600 0.108 0.000 1.180 92 S CA -0.855 57.407 58.200 0.104 0.000 0.846 92 S CB 0.653 64.000 63.200 0.244 0.000 1.233 92 S HN 0.425 nan 8.310 nan 0.000 0.548 93 L N 0.208 121.551 121.223 0.201 0.000 2.350 93 L HA 0.673 5.013 4.340 0.001 0.000 0.260 93 L C -1.256 175.834 176.870 0.365 0.000 1.015 93 L CA -0.820 54.141 54.840 0.201 0.000 0.821 93 L CB 1.820 43.977 42.059 0.163 0.000 1.370 93 L HN 0.604 nan 8.230 nan 0.000 0.416 94 L N 2.426 123.859 121.223 0.350 0.000 2.341 94 L HA 0.749 5.090 4.340 0.001 0.000 0.278 94 L C -0.542 176.487 176.870 0.264 0.000 1.005 94 L CA -1.005 54.043 54.840 0.347 0.000 0.818 94 L CB 1.934 44.216 42.059 0.372 0.000 1.259 94 L HN 0.386 nan 8.230 nan 0.000 0.418 95 V N -0.564 119.480 119.914 0.217 0.000 2.815 95 V HA 0.569 4.689 4.120 0.001 0.000 0.314 95 V C 0.029 176.217 176.094 0.156 0.000 1.064 95 V CA -1.107 61.297 62.300 0.173 0.000 0.952 95 V CB 1.811 33.721 31.823 0.145 0.000 1.020 95 V HN 0.593 nan 8.190 nan 0.000 0.439 96 K N 1.791 122.272 120.400 0.136 0.000 2.336 96 K HA 0.182 4.503 4.320 0.001 0.000 0.262 96 K C 0.235 176.896 176.600 0.102 0.000 0.992 96 K CA 0.146 56.506 56.287 0.121 0.000 0.927 96 K CB 0.403 32.965 32.500 0.104 0.000 0.956 96 K HN 0.834 nan 8.250 nan 0.000 0.495 97 K N -0.237 120.218 120.400 0.092 0.000 2.518 97 K HA -0.065 4.255 4.320 0.001 0.000 0.276 97 K C 1.006 177.641 176.600 0.058 0.000 0.974 97 K CA 1.353 57.680 56.287 0.067 0.000 0.986 97 K CB 0.045 32.576 32.500 0.052 0.000 0.901 97 K HN 0.847 nan 8.250 nan 0.000 0.497 98 G N 1.384 110.213 108.800 0.047 0.000 2.320 98 G HA2 -0.264 3.696 3.960 0.001 0.000 0.242 98 G HA3 -0.264 3.696 3.960 0.001 0.000 0.242 98 G C 0.588 175.514 174.900 0.044 0.000 1.033 98 G CA 0.121 45.245 45.100 0.040 0.000 0.620 98 G HN 0.466 nan 8.290 nan 0.000 0.517 99 L N 2.252 123.508 121.223 0.056 0.000 2.072 99 L HA 0.118 4.458 4.340 0.001 0.000 0.205 99 L C 2.929 179.834 176.870 0.057 0.000 1.079 99 L CA 2.718 57.594 54.840 0.061 0.000 0.752 99 L CB -0.982 41.124 42.059 0.080 0.000 0.906 99 L HN 0.665 nan 8.230 nan 0.000 0.436 100 E N 0.200 120.436 120.200 0.060 0.000 2.396 100 E HA -0.233 4.118 4.350 0.001 0.000 0.200 100 E C 0.841 177.464 176.600 0.038 0.000 1.023 100 E CA 0.434 56.867 56.400 0.054 0.000 0.857 100 E CB -0.361 29.373 29.700 0.056 0.000 0.775 100 E HN 0.339 nan 8.360 nan 0.000 0.525 101 K N 0.068 120.488 120.400 0.032 0.000 2.249 101 K HA 0.226 4.547 4.320 0.001 0.000 0.280 101 K C 0.700 177.310 176.600 0.017 0.000 1.033 101 K CA 0.773 57.074 56.287 0.022 0.000 0.946 101 K CB 0.625 33.137 32.500 0.021 0.000 1.005 101 K HN 0.185 nan 8.250 nan 0.000 0.469 102 G N 1.941 110.747 108.800 0.011 0.000 2.284 102 G HA2 -0.301 3.660 3.960 0.001 0.000 0.247 102 G HA3 -0.301 3.660 3.960 0.001 0.000 0.247 102 G C 0.149 175.049 174.900 -0.000 0.000 1.012 102 G CA 0.270 45.373 45.100 0.004 0.000 0.618 102 G HN 0.698 nan 8.290 nan 0.000 0.521 103 V N -0.249 119.669 119.914 0.006 0.000 2.740 103 V HA 0.636 4.757 4.120 0.001 0.000 0.303 103 V C 1.340 177.433 176.094 -0.001 0.000 1.054 103 V CA 0.936 63.237 62.300 0.002 0.000 1.106 103 V CB 1.680 33.514 31.823 0.018 0.000 0.957 103 V HN 0.551 nan 8.190 nan 0.000 0.486 104 K N 2.163 122.554 120.400 -0.014 0.000 2.425 104 K HA 0.292 4.613 4.320 0.001 0.000 0.201 104 K C 0.411 177.005 176.600 -0.009 0.000 1.128 104 K CA 0.780 57.059 56.287 -0.014 0.000 1.000 104 K CB 0.891 33.376 32.500 -0.025 0.000 0.961 104 K HN 0.993 nan 8.250 nan 0.000 0.555 105 S N -0.735 114.954 115.700 -0.017 0.000 2.655 105 S HA 0.168 4.639 4.470 0.001 0.000 0.266 105 S C 0.341 174.943 174.600 0.003 0.000 1.149 105 S CA -0.336 57.859 58.200 -0.008 0.000 0.818 105 S CB -0.060 63.086 63.200 -0.089 0.000 1.130 105 S HN 0.224 nan 8.310 nan 0.000 0.476 106 Y N 1.269 121.554 120.300 -0.025 0.000 2.421 106 Y HA 0.341 4.891 4.550 0.001 0.000 0.292 106 Y C 1.758 177.548 175.900 -0.183 0.000 1.136 106 Y CA 1.208 59.274 58.100 -0.056 0.000 1.255 106 Y CB -0.244 38.222 38.460 0.011 0.000 0.991 106 Y HN 0.464 nan 8.280 nan 0.000 0.552 107 K N 0.872 120.836 120.400 -0.727 0.000 2.097 107 K HA -0.130 4.191 4.320 0.001 0.000 0.205 107 K C 1.217 177.616 176.600 -0.335 0.000 1.050 107 K CA 1.453 57.332 56.287 -0.680 0.000 0.938 107 K CB -0.376 31.761 32.500 -0.605 0.000 0.718 107 K HN 0.488 nan 8.250 nan 0.000 0.442 108 D N 0.906 121.173 120.400 -0.222 0.000 2.144 108 D HA -0.134 4.507 4.640 0.001 0.000 0.199 108 D C 1.699 177.939 176.300 -0.100 0.000 0.984 108 D CA 0.651 54.575 54.000 -0.127 0.000 0.834 108 D CB -0.084 40.669 40.800 -0.077 0.000 0.955 108 D HN 0.002 nan 8.370 nan 0.000 0.465 109 L N 0.655 121.818 121.223 -0.100 0.000 2.418 109 L HA 0.032 4.373 4.340 0.001 0.000 0.218 109 L C 0.300 177.112 176.870 -0.097 0.000 1.125 109 L CA 0.513 55.326 54.840 -0.045 0.000 0.835 109 L CB -0.710 41.376 42.059 0.044 0.000 0.953 109 L HN -0.105 nan 8.230 nan 0.000 0.454 110 D N 0.894 121.139 120.400 -0.258 0.000 2.541 110 D HA 0.117 4.758 4.640 0.001 0.000 0.231 110 D C -0.187 176.046 176.300 -0.112 0.000 1.163 110 D CA 0.285 54.098 54.000 -0.311 0.000 1.077 110 D CB -0.029 40.473 40.800 -0.496 0.000 1.110 110 D HN -0.176 nan 8.370 nan 0.000 0.499 111 K N 2.573 122.957 120.400 -0.025 0.000 2.385 111 K HA 0.449 4.770 4.320 0.001 0.000 0.248 111 K C -1.897 174.726 176.600 0.038 0.000 0.955 111 K CA -2.264 54.024 56.287 0.002 0.000 0.816 111 K CB 1.855 34.356 32.500 0.003 0.000 1.250 111 K HN -0.076 nan 8.250 nan 0.000 0.434 112 P HA -0.068 nan 4.420 nan 0.000 0.219 112 P C -0.219 177.109 177.300 0.048 0.000 1.150 112 P CA 0.963 64.089 63.100 0.042 0.000 0.814 112 P CB 0.363 32.081 31.700 0.030 0.000 0.787 113 E N -0.782 119.443 120.200 0.041 0.000 2.516 113 E HA 0.005 4.355 4.350 0.001 0.000 0.199 113 E C 0.109 176.742 176.600 0.055 0.000 1.069 113 E CA 0.514 56.939 56.400 0.042 0.000 0.876 113 E CB -0.737 28.983 29.700 0.034 0.000 0.843 113 E HN 0.275 nan 8.360 nan 0.000 0.530 114 L N -0.322 120.942 121.223 0.068 0.000 2.334 114 L HA 0.466 4.806 4.340 0.001 0.000 0.273 114 L C -0.016 176.917 176.870 0.104 0.000 1.013 114 L CA -0.712 54.180 54.840 0.087 0.000 0.816 114 L CB 1.958 44.076 42.059 0.099 0.000 1.278 114 L HN -0.318 nan 8.230 nan 0.000 0.431 115 T N 3.067 117.683 114.554 0.104 0.000 2.771 115 T HA 0.580 4.930 4.350 0.001 0.000 0.281 115 T C -0.769 174.001 174.700 0.117 0.000 0.982 115 T CA -0.282 61.881 62.100 0.106 0.000 0.978 115 T CB 1.261 70.188 68.868 0.098 0.000 0.930 115 T HN 0.282 nan 8.240 nan 0.000 0.447 116 L N 5.857 127.143 121.223 0.105 0.000 2.307 116 L HA 0.781 5.122 4.340 0.001 0.000 0.284 116 L C -0.468 176.443 176.870 0.067 0.000 1.023 116 L CA -0.645 54.236 54.840 0.068 0.000 0.810 116 L CB 1.280 43.330 42.059 -0.016 0.000 1.231 116 L HN 0.519 nan 8.230 nan 0.000 0.423 117 V N 1.718 121.697 119.914 0.109 0.000 2.864 117 V HA 0.984 5.104 4.120 0.001 0.000 0.314 117 V C -0.440 175.747 176.094 0.156 0.000 1.073 117 V CA -0.080 62.342 62.300 0.203 0.000 0.956 117 V CB 1.675 33.691 31.823 0.322 0.000 1.023 117 V HN 0.973 nan 8.190 nan 0.000 0.435 118 T N 1.502 116.166 114.554 0.182 0.000 2.733 118 T HA 0.306 4.656 4.350 0.001 0.000 0.312 118 T C -1.201 173.585 174.700 0.143 0.000 1.590 118 T CA -0.668 61.494 62.100 0.104 0.000 1.005 118 T CB 1.760 70.540 68.868 -0.147 0.000 1.528 118 T HN 1.248 nan 8.240 nan 0.000 0.496 119 K N 1.801 122.275 120.400 0.123 0.000 2.401 119 K HA 0.277 4.597 4.320 0.001 0.000 0.278 119 K C -0.246 176.360 176.600 0.009 0.000 1.018 119 K CA -0.426 55.907 56.287 0.078 0.000 0.981 119 K CB 0.174 32.687 32.500 0.022 0.000 0.933 119 K HN 0.489 nan 8.250 nan 0.000 0.477 120 F N 3.067 122.973 119.950 -0.073 0.000 2.563 120 F HA 0.205 4.733 4.527 0.001 0.000 0.363 120 F C 1.221 176.949 175.800 -0.120 0.000 1.123 120 F CA 1.447 59.389 58.000 -0.096 0.000 1.307 120 F CB 0.447 39.413 39.000 -0.056 0.000 1.115 120 F HN 0.870 nan 8.300 nan 0.000 0.592 121 G N 3.600 111.687 108.800 -1.188 0.000 2.249 121 G HA2 -0.177 3.784 3.960 0.001 0.000 0.273 121 G HA3 -0.177 3.784 3.960 0.001 0.000 0.273 121 G C -0.537 174.029 174.900 -0.556 0.000 1.036 121 G CA 0.230 44.792 45.100 -0.896 0.000 0.824 121 G HN 0.839 nan 8.290 nan 0.000 0.504 122 V N -1.035 118.401 119.914 -0.796 0.000 3.155 122 V HA 0.700 4.821 4.120 0.001 0.000 0.313 122 V C 1.717 177.250 176.094 -0.935 0.000 1.162 122 V CA 0.545 62.370 62.300 -0.792 0.000 1.048 122 V CB 1.570 32.924 31.823 -0.781 0.000 1.092 122 V HN 0.321 nan 8.190 nan 0.000 0.447 123 S N 1.136 116.420 115.700 -0.692 0.000 2.368 123 S HA -0.227 4.244 4.470 0.001 0.000 0.226 123 S C 1.928 176.190 174.600 -0.564 0.000 1.044 123 S CA 2.519 60.412 58.200 -0.512 0.000 1.062 123 S CB -0.350 62.567 63.200 -0.471 0.000 0.931 123 S HN 0.967 nan 8.310 nan 0.000 0.440 124 A N 0.802 123.186 122.820 -0.727 0.000 1.908 124 A HA -0.157 4.163 4.320 0.001 0.000 0.218 124 A C 2.029 179.325 177.584 -0.480 0.000 1.181 124 A CA 1.834 53.502 52.037 -0.615 0.000 0.627 124 A CB -0.808 17.758 19.000 -0.724 0.000 0.818 124 A HN 0.691 nan 8.150 nan 0.000 0.445 125 E N -1.522 118.353 120.200 -0.543 0.000 2.267 125 E HA -0.214 4.136 4.350 0.001 0.000 0.197 125 E C 1.453 177.906 176.600 -0.244 0.000 0.998 125 E CA 1.242 57.389 56.400 -0.422 0.000 0.830 125 E CB -0.115 29.281 29.700 -0.508 0.000 0.751 125 E HN 0.773 nan 8.360 nan 0.000 0.491 126 Y N -0.625 119.536 120.300 -0.231 0.000 2.347 126 Y HA 0.137 4.688 4.550 0.001 0.000 0.294 126 Y C 2.213 178.014 175.900 -0.166 0.000 1.117 126 Y CA 0.527 58.522 58.100 -0.176 0.000 1.184 126 Y CB -0.891 37.476 38.460 -0.154 0.000 1.047 126 Y HN 0.062 nan 8.280 nan 0.000 0.546 127 A N 0.263 123.043 122.820 -0.067 0.000 1.897 127 A HA 0.011 4.332 4.320 0.001 0.000 0.215 127 A C 2.485 179.971 177.584 -0.163 0.000 1.181 127 A CA 1.543 53.507 52.037 -0.121 0.000 0.620 127 A CB -1.113 17.775 19.000 -0.186 0.000 0.821 127 A HN 0.332 nan 8.150 nan 0.000 0.443 128 A N 0.350 123.015 122.820 -0.259 0.000 1.859 128 A HA -0.256 4.065 4.320 0.001 0.000 0.217 128 A C 2.106 179.601 177.584 -0.149 0.000 1.198 128 A CA 2.070 53.892 52.037 -0.358 0.000 0.629 128 A CB -0.644 18.130 19.000 -0.377 0.000 0.830 128 A HN 0.520 nan 8.150 nan 0.000 0.446 129 K N -1.128 119.233 120.400 -0.065 0.000 2.113 129 K HA -0.212 4.108 4.320 0.001 0.000 0.208 129 K C 2.409 179.034 176.600 0.041 0.000 1.047 129 K CA 1.746 58.040 56.287 0.011 0.000 0.928 129 K CB -0.179 32.342 32.500 0.036 0.000 0.716 129 K HN 0.529 nan 8.250 nan 0.000 0.446 130 R N 0.466 120.981 120.500 0.026 0.000 2.055 130 R HA -0.075 4.266 4.340 0.001 0.000 0.226 130 R C 2.128 178.483 176.300 0.093 0.000 1.135 130 R CA 0.810 56.934 56.100 0.039 0.000 0.959 130 R CB -0.047 30.257 30.300 0.007 0.000 0.854 130 R HN 0.007 nan 8.270 nan 0.000 0.431 131 L N 0.101 121.390 121.223 0.111 0.000 2.056 131 L HA 0.022 4.363 4.340 0.001 0.000 0.207 131 L C 0.236 177.412 176.870 0.509 0.000 1.078 131 L CA 1.406 56.383 54.840 0.229 0.000 0.749 131 L CB -0.498 41.602 42.059 0.069 0.000 0.901 131 L HN 0.040 nan 8.230 nan 0.000 0.433 132 F N -0.220 119.768 119.950 0.062 0.000 2.313 132 F HA 0.285 4.813 4.527 0.001 0.000 0.369 132 F C 1.396 177.236 175.800 0.067 0.000 1.109 132 F CA -0.897 57.161 58.000 0.097 0.000 1.132 132 F CB 0.584 39.624 39.000 0.066 0.000 1.291 132 F HN -0.192 nan 8.300 nan 0.000 0.496 133 K N 1.391 121.897 120.400 0.176 0.000 2.103 133 K HA -0.005 4.316 4.320 0.001 0.000 0.204 133 K C 1.251 177.906 176.600 0.091 0.000 1.052 133 K CA 1.061 57.414 56.287 0.109 0.000 0.945 133 K CB 0.085 32.624 32.500 0.065 0.000 0.722 133 K HN 0.387 nan 8.250 nan 0.000 0.443 134 N N -0.387 118.359 118.700 0.076 0.000 2.236 134 N HA 0.115 4.856 4.740 0.001 0.000 0.196 134 N C -0.463 175.101 175.510 0.090 0.000 1.114 134 N CA 0.123 53.210 53.050 0.062 0.000 0.859 134 N CB 0.960 39.460 38.487 0.022 0.000 0.982 134 N HN -0.007 nan 8.380 nan 0.000 0.493 135 A N 1.010 123.923 122.820 0.155 0.000 2.317 135 A HA 0.322 4.643 4.320 0.001 0.000 0.327 135 A C 0.215 177.890 177.584 0.151 0.000 1.178 135 A CA -0.588 51.553 52.037 0.174 0.000 0.817 135 A CB 1.322 20.489 19.000 0.279 0.000 1.189 135 A HN -0.000 nan 8.150 nan 0.000 0.489 136 K N 1.352 121.818 120.400 0.110 0.000 2.472 136 K HA 0.203 4.524 4.320 0.001 0.000 0.280 136 K C -0.942 175.706 176.600 0.080 0.000 1.028 136 K CA 0.157 56.495 56.287 0.084 0.000 1.045 136 K CB 0.120 32.663 32.500 0.073 0.000 0.902 136 K HN 0.599 nan 8.250 nan 0.000 0.478 137 L N 4.708 125.962 121.223 0.053 0.000 2.325 137 L HA 0.387 4.728 4.340 0.001 0.000 0.281 137 L C -1.274 175.607 176.870 0.018 0.000 1.004 137 L CA -0.135 54.718 54.840 0.022 0.000 0.823 137 L CB 1.059 43.108 42.059 -0.017 0.000 1.236 137 L HN 0.478 nan 8.230 nan 0.000 0.415 138 K N 3.351 123.769 120.400 0.030 0.000 2.345 138 K HA 0.559 4.880 4.320 0.001 0.000 0.255 138 K C -0.752 175.786 176.600 -0.103 0.000 0.934 138 K CA -0.695 55.571 56.287 -0.035 0.000 0.801 138 K CB 2.055 34.566 32.500 0.017 0.000 1.137 138 K HN 0.739 nan 8.250 nan 0.000 0.424 139 T N -0.686 113.712 114.554 -0.260 0.000 2.925 139 T HA 0.584 4.935 4.350 0.001 0.000 0.285 139 T C -0.659 173.716 174.700 -0.542 0.000 1.021 139 T CA -0.535 61.461 62.100 -0.174 0.000 1.042 139 T CB 0.616 69.542 68.868 0.096 0.000 1.037 139 T HN 0.391 nan 8.240 nan 0.000 0.481 140 Y N -0.421 119.931 120.300 0.086 0.000 2.609 140 Y HA 0.381 4.931 4.550 0.001 0.000 0.342 140 Y C 0.919 176.853 175.900 0.056 0.000 1.058 140 Y CA -1.236 56.890 58.100 0.043 0.000 1.055 140 Y CB 1.655 40.120 38.460 0.007 0.000 1.292 140 Y HN 0.590 nan 8.280 nan 0.000 0.476 141 D N 0.105 120.620 120.400 0.191 0.000 2.224 141 D HA -0.044 4.597 4.640 0.001 0.000 0.205 141 D C 0.534 176.895 176.300 0.102 0.000 0.965 141 D CA 1.377 55.453 54.000 0.128 0.000 0.852 141 D CB 0.120 40.970 40.800 0.083 0.000 0.947 141 D HN 0.550 nan 8.370 nan 0.000 0.494 142 T N -2.670 111.927 114.554 0.071 0.000 2.916 142 T HA 0.338 4.689 4.350 0.001 0.000 0.305 142 T C 0.713 175.350 174.700 -0.105 0.000 1.119 142 T CA -0.788 61.305 62.100 -0.012 0.000 1.008 142 T CB 2.635 71.501 68.868 -0.003 0.000 1.129 142 T HN -0.345 nan 8.240 nan 0.000 0.480 143 E N 1.702 121.742 120.200 -0.267 0.000 2.065 143 E HA -0.122 4.229 4.350 0.001 0.000 0.201 143 E C 2.455 178.807 176.600 -0.413 0.000 1.016 143 E CA 2.031 58.118 56.400 -0.522 0.000 0.818 143 E CB -0.754 28.339 29.700 -1.012 0.000 0.749 143 E HN 0.831 nan 8.360 nan 0.000 0.453 144 A N 1.070 123.762 122.820 -0.214 0.000 1.903 144 A HA -0.357 3.964 4.320 0.001 0.000 0.219 144 A C 2.096 179.545 177.584 -0.224 0.000 1.191 144 A CA 2.156 54.092 52.037 -0.168 0.000 0.638 144 A CB -0.717 18.267 19.000 -0.027 0.000 0.823 144 A HN 0.283 nan 8.150 nan 0.000 0.451 145 E N -0.752 119.340 120.200 -0.181 0.000 2.153 145 E HA -0.077 4.273 4.350 0.001 0.000 0.194 145 E C 2.310 178.655 176.600 -0.426 0.000 0.988 145 E CA 0.829 57.087 56.400 -0.236 0.000 0.811 145 E CB -0.247 29.378 29.700 -0.124 0.000 0.746 145 E HN 0.656 nan 8.360 nan 0.000 0.466 146 A N 0.902 123.523 122.820 -0.332 0.000 1.841 146 A HA -0.162 4.159 4.320 0.001 0.000 0.214 146 A C 2.539 179.892 177.584 -0.385 0.000 1.195 146 A CA 1.689 53.564 52.037 -0.269 0.000 0.611 146 A CB -1.044 18.023 19.000 0.111 0.000 0.835 146 A HN 0.211 nan 8.150 nan 0.000 0.443 147 V N -2.110 117.370 119.914 -0.722 0.000 2.231 147 V HA -0.367 3.754 4.120 0.001 0.000 0.248 147 V C 2.274 178.157 176.094 -0.351 0.000 1.054 147 V CA 2.330 64.191 62.300 -0.731 0.000 1.015 147 V CB -1.538 29.637 31.823 -1.079 0.000 0.638 147 V HN 0.503 nan 8.190 nan 0.000 0.444 148 Q N 0.028 119.654 119.800 -0.291 0.000 2.197 148 Q HA -0.260 4.081 4.340 0.001 0.000 0.211 148 Q C 2.288 178.182 176.000 -0.176 0.000 0.993 148 Q CA 2.176 57.870 55.803 -0.183 0.000 0.883 148 Q CB -0.615 28.021 28.738 -0.170 0.000 0.916 148 Q HN 0.749 nan 8.270 nan 0.000 0.418 149 E N -0.277 119.772 120.200 -0.251 0.000 2.463 149 E HA -0.095 4.255 4.350 0.001 0.000 0.201 149 E C 1.634 178.187 176.600 -0.079 0.000 1.045 149 E CA 0.613 56.892 56.400 -0.201 0.000 0.872 149 E CB 0.110 29.612 29.700 -0.329 0.000 0.797 149 E HN 0.267 nan 8.360 nan 0.000 0.538 150 V N -1.487 118.390 119.914 -0.063 0.000 3.485 150 V HA 0.136 4.257 4.120 0.001 0.000 0.280 150 V C 1.500 177.602 176.094 0.013 0.000 1.495 150 V CA 0.020 62.324 62.300 0.006 0.000 1.018 150 V CB 0.072 31.931 31.823 0.059 0.000 0.818 150 V HN 0.093 nan 8.190 nan 0.000 0.436 151 L N 1.141 122.350 121.223 -0.023 0.000 2.291 151 L HA 0.137 4.478 4.340 0.001 0.000 0.214 151 L C 1.229 178.078 176.870 -0.035 0.000 1.120 151 L CA 0.997 55.825 54.840 -0.020 0.000 0.799 151 L CB -0.242 41.790 42.059 -0.045 0.000 0.925 151 L HN 0.530 nan 8.230 nan 0.000 0.446 152 N N -1.203 117.475 118.700 -0.037 0.000 2.495 152 N HA 0.179 4.920 4.740 0.001 0.000 0.294 152 N C 0.857 176.366 175.510 -0.000 0.000 1.276 152 N CA 0.053 53.087 53.050 -0.026 0.000 0.973 152 N CB 0.214 38.678 38.487 -0.039 0.000 1.143 152 N HN -0.083 nan 8.380 nan 0.000 0.589 153 G N -0.550 108.253 108.800 0.005 0.000 3.262 153 G HA2 -0.031 3.930 3.960 0.001 0.000 0.228 153 G HA3 -0.031 3.930 3.960 0.001 0.000 0.228 153 G C 0.770 175.685 174.900 0.024 0.000 1.197 153 G CA 0.133 45.244 45.100 0.020 0.000 0.819 153 G HN 0.371 nan 8.290 nan 0.000 0.531 154 K N -0.149 120.261 120.400 0.018 0.000 2.141 154 K HA 0.325 4.646 4.320 0.001 0.000 0.202 154 K C 1.156 177.785 176.600 0.048 0.000 1.045 154 K CA 0.657 56.960 56.287 0.026 0.000 0.971 154 K CB 0.441 32.946 32.500 0.009 0.000 0.795 154 K HN 0.254 nan 8.250 nan 0.000 0.459 155 A N 1.413 124.261 122.820 0.047 0.000 2.346 155 A HA 0.407 4.727 4.320 0.001 0.000 0.313 155 A C -0.920 176.712 177.584 0.080 0.000 1.140 155 A CA -0.789 51.293 52.037 0.076 0.000 0.826 155 A CB 0.925 19.980 19.000 0.092 0.000 1.332 155 A HN -0.011 nan 8.150 nan 0.000 0.457 159 I N 6.745 126.813 120.570 -0.836 0.000 2.509 159 I HA 0.753 4.924 4.170 0.001 0.000 0.293 159 I C -1.885 173.679 176.117 -0.921 0.000 1.020 159 I CA -0.539 60.348 61.300 -0.689 0.000 1.088 159 I CB 1.519 39.247 38.000 -0.453 0.000 1.267 159 I HN 0.710 nan 8.210 nan 0.000 0.430 160 F N 3.954 123.444 119.950 -0.767 0.000 3.122 160 F HA 0.291 4.818 4.527 0.001 0.000 0.325 160 F C -1.009 174.610 175.800 -0.302 0.000 1.162 160 F CA -0.691 56.929 58.000 -0.634 0.000 0.876 160 F CB 0.985 39.537 39.000 -0.748 0.000 1.429 160 F HN 0.363 nan 8.300 nan 0.000 0.484 161 D N 2.107 122.281 120.400 -0.376 0.000 2.488 161 D HA 0.103 4.743 4.640 0.001 0.000 0.238 161 D C 1.174 177.622 176.300 0.246 0.000 1.138 161 D CA 0.586 54.525 54.000 -0.101 0.000 0.873 161 D CB 0.705 41.426 40.800 -0.133 0.000 1.183 161 D HN 0.574 nan 8.370 nan 0.000 0.458 162 L N 5.073 126.431 121.223 0.225 0.000 2.042 162 L HA -0.084 4.257 4.340 0.001 0.000 0.210 162 L C -1.007 176.086 176.870 0.373 0.000 1.076 162 L CA 1.374 56.396 54.840 0.303 0.000 0.749 162 L CB -0.509 41.700 42.059 0.250 0.000 0.893 162 L HN 0.429 nan 8.230 nan 0.000 0.432 163 P HA -0.196 nan 4.420 nan 0.000 0.218 163 P C 1.392 178.989 177.300 0.496 0.000 1.149 163 P CA 1.362 64.760 63.100 0.496 0.000 0.817 163 P CB -0.164 31.954 31.700 0.695 0.000 0.785 164 F N 0.701 120.932 119.950 0.469 0.000 2.134 164 F HA -0.187 4.340 4.527 0.001 0.000 0.299 164 F C 1.769 177.731 175.800 0.270 0.000 1.097 164 F CA 1.614 59.854 58.000 0.400 0.000 1.264 164 F CB -0.823 38.399 39.000 0.369 0.000 1.001 164 F HN -0.136 nan 8.300 nan 0.000 0.479 165 N N 0.080 119.061 118.700 0.468 0.000 2.025 165 N HA -0.259 4.482 4.740 0.001 0.000 0.194 165 N C 2.031 177.478 175.510 -0.105 0.000 1.044 165 N CA 1.794 54.928 53.050 0.140 0.000 0.851 165 N CB -0.535 37.900 38.487 -0.087 0.000 1.036 165 N HN 0.333 nan 8.380 nan 0.000 0.422 166 V N 0.811 120.679 119.914 -0.076 0.000 2.392 166 V HA -0.180 3.940 4.120 0.001 0.000 0.249 166 V C 2.007 178.127 176.094 0.043 0.000 1.059 166 V CA 2.098 64.392 62.300 -0.010 0.000 1.051 166 V CB -0.718 31.185 31.823 0.133 0.000 0.658 166 V HN 0.318 nan 8.190 nan 0.000 0.455 167 A N -0.437 122.439 122.820 0.093 0.000 1.872 167 A HA 0.066 4.386 4.320 0.001 0.000 0.214 167 A C 1.347 178.914 177.584 -0.028 0.000 1.187 167 A CA 1.111 53.217 52.037 0.114 0.000 0.614 167 A CB -0.681 18.509 19.000 0.317 0.000 0.826 167 A HN 0.668 nan 8.150 nan 0.000 0.442 171 Q N 0.072 119.676 119.800 -0.327 0.000 1.969 171 Q HA -0.015 4.325 4.340 0.001 0.000 0.198 171 Q C 1.392 177.145 176.000 -0.411 0.000 0.978 171 Q CA 1.938 57.507 55.803 -0.390 0.000 0.830 171 Q CB 0.008 28.494 28.738 -0.420 0.000 0.896 171 Q HN 0.637 nan 8.270 nan 0.000 0.431 172 K N -2.443 117.594 120.400 -0.605 0.000 2.585 172 K HA 0.179 4.500 4.320 0.001 0.000 0.210 172 K C 1.108 177.590 176.600 -0.197 0.000 1.504 172 K CA 0.470 56.465 56.287 -0.486 0.000 1.029 172 K CB 0.807 32.866 32.500 -0.736 0.000 1.332 172 K HN 0.129 nan 8.250 nan 0.000 0.569 173 G N 1.619 110.291 108.800 -0.213 0.000 3.332 173 G HA2 -0.090 3.871 3.960 0.001 0.000 0.242 173 G HA3 -0.090 3.871 3.960 0.001 0.000 0.242 173 G C 0.820 175.784 174.900 0.107 0.000 1.276 173 G CA -0.081 45.102 45.100 0.139 0.000 0.988 173 G HN 0.002 nan 8.290 nan 0.000 0.517 174 Q N 0.777 120.593 119.800 0.026 0.000 1.975 174 Q HA -0.090 4.251 4.340 0.001 0.000 0.205 174 Q C 2.657 178.532 176.000 -0.208 0.000 0.990 174 Q CA 2.010 57.763 55.803 -0.084 0.000 0.845 174 Q CB -0.704 27.974 28.738 -0.100 0.000 0.913 174 Q HN 0.438 nan 8.270 nan 0.000 0.420 175 G N -1.305 107.158 108.800 -0.562 0.000 2.426 175 G HA2 -0.143 3.818 3.960 0.001 0.000 0.214 175 G HA3 -0.143 3.818 3.960 0.001 0.000 0.214 175 G C 1.042 175.629 174.900 -0.521 0.000 1.156 175 G CA 0.498 45.178 45.100 -0.700 0.000 0.802 175 G HN 0.307 nan 8.290 nan 0.000 0.534 176 Y N 0.167 120.475 120.300 0.013 0.000 2.186 176 Y HA 0.335 4.886 4.550 0.001 0.000 0.286 176 Y C 1.330 177.265 175.900 0.058 0.000 1.109 176 Y CA -0.512 57.606 58.100 0.030 0.000 1.099 176 Y CB -0.869 37.606 38.460 0.024 0.000 1.030 176 Y HN -0.103 nan 8.280 nan 0.000 0.495 177 L N 0.661 122.044 121.223 0.267 0.000 2.472 177 L HA 0.222 4.562 4.340 0.001 0.000 0.260 177 L C -0.080 176.889 176.870 0.165 0.000 1.209 177 L CA -0.572 54.396 54.840 0.213 0.000 0.817 177 L CB 0.560 42.773 42.059 0.258 0.000 1.106 177 L HN -0.035 nan 8.230 nan 0.000 0.479 178 V N 1.064 121.081 119.914 0.172 0.000 2.604 178 V HA 0.296 4.417 4.120 0.001 0.000 0.305 178 V C -0.266 175.972 176.094 0.240 0.000 1.043 178 V CA -0.727 61.672 62.300 0.165 0.000 0.888 178 V CB 1.785 33.677 31.823 0.116 0.000 0.995 178 V HN 0.708 nan 8.190 nan 0.000 0.429 179 H N 5.681 124.823 119.070 0.119 0.000 2.685 179 H HA 0.444 5.000 4.556 0.001 0.000 0.286 179 H C -0.998 174.399 175.328 0.116 0.000 1.102 179 H CA -0.763 55.366 56.048 0.137 0.000 1.254 179 H CB 0.931 30.780 29.762 0.145 0.000 1.397 179 H HN 0.468 nan 8.280 nan 0.000 0.473 180 L N 6.443 127.667 121.223 0.002 0.000 2.325 180 L HA 0.024 4.365 4.340 0.001 0.000 0.284 180 L C 1.092 177.808 176.870 -0.257 0.000 1.089 180 L CA -0.068 54.716 54.840 -0.093 0.000 0.836 180 L CB 0.689 42.771 42.059 0.038 0.000 1.184 180 L HN 0.743 nan 8.230 nan 0.000 0.444 181 D N 0.628 120.803 120.400 -0.375 0.000 2.463 181 D HA 0.005 4.646 4.640 0.001 0.000 0.224 181 D C -0.124 176.126 176.300 -0.084 0.000 1.174 181 D CA -0.278 53.480 54.000 -0.404 0.000 0.829 181 D CB 0.178 40.715 40.800 -0.438 0.000 0.993 181 D HN 0.283 nan 8.370 nan 0.000 0.497 182 T N 1.057 115.594 114.554 -0.029 0.000 2.723 182 T HA 0.107 4.458 4.350 0.001 0.000 0.297 182 T C 0.183 174.908 174.700 0.041 0.000 0.925 182 T CA -0.222 61.892 62.100 0.022 0.000 1.030 182 T CB 1.074 69.967 68.868 0.042 0.000 0.905 182 T HN 0.044 nan 8.240 nan 0.000 0.502 183 S N 3.069 118.796 115.700 0.046 0.000 2.563 183 S HA 0.080 4.551 4.470 0.001 0.000 0.294 183 S C 0.987 175.604 174.600 0.028 0.000 1.279 183 S CA -0.304 57.922 58.200 0.042 0.000 1.069 183 S CB -0.070 63.161 63.200 0.052 0.000 0.828 183 S HN 0.623 nan 8.310 nan 0.000 0.497 184 L N 4.167 125.385 121.223 -0.008 0.000 2.858 184 L HA 0.288 4.629 4.340 0.001 0.000 0.251 184 L C 0.678 177.509 176.870 -0.065 0.000 1.149 184 L CA -0.252 54.557 54.840 -0.052 0.000 0.955 184 L CB 0.141 42.126 42.059 -0.124 0.000 1.289 184 L HN 0.761 nan 8.230 nan 0.000 0.542 185 T N -4.519 110.016 114.554 -0.032 0.000 2.821 185 T HA 0.364 4.715 4.350 0.001 0.000 0.306 185 T C -1.550 173.177 174.700 0.045 0.000 1.313 185 T CA -0.547 61.543 62.100 -0.016 0.000 1.012 185 T CB 2.015 70.839 68.868 -0.073 0.000 1.298 185 T HN -0.047 nan 8.240 nan 0.000 0.502 186 Y N 0.925 121.189 120.300 -0.061 0.000 2.504 186 Y HA 0.545 5.096 4.550 0.001 0.000 0.339 186 Y C -0.204 175.652 175.900 -0.073 0.000 0.974 186 Y CA -0.736 57.330 58.100 -0.058 0.000 1.232 186 Y CB 0.719 39.148 38.460 -0.052 0.000 1.108 186 Y HN 0.754 nan 8.280 nan 0.000 0.509 187 E N 8.675 128.586 120.200 -0.483 0.000 2.256 187 E HA 0.270 4.620 4.350 0.001 0.000 0.243 187 E C -2.658 173.665 176.600 -0.462 0.000 0.925 187 E CA -2.352 53.816 56.400 -0.386 0.000 0.748 187 E CB 0.989 30.545 29.700 -0.240 0.000 1.206 187 E HN 0.418 nan 8.360 nan 0.000 0.428 188 P HA 0.103 nan 4.420 nan 0.000 0.282 188 P C -0.879 176.251 177.300 -0.284 0.000 1.262 188 P CA -0.499 62.375 63.100 -0.376 0.000 0.773 188 P CB 0.609 32.150 31.700 -0.265 0.000 0.879 189 L N 3.364 124.419 121.223 -0.281 0.000 2.322 189 L HA 0.810 5.151 4.340 0.001 0.000 0.279 189 L C 1.001 177.771 176.870 -0.167 0.000 1.036 189 L CA 0.023 54.721 54.840 -0.236 0.000 0.807 189 L CB 0.970 42.828 42.059 -0.336 0.000 1.226 189 L HN 0.561 nan 8.230 nan 0.000 0.433 190 G N 1.016 109.899 108.800 0.138 0.000 2.718 190 G HA2 0.467 4.427 3.960 0.001 0.000 0.295 190 G HA3 0.467 4.427 3.960 0.001 0.000 0.295 190 G C -1.932 173.316 174.900 0.580 0.000 1.421 190 G CA -0.584 44.706 45.100 0.316 0.000 0.902 190 G HN 0.295 nan 8.290 nan 0.000 0.501 191 W N 0.664 122.230 121.300 0.444 0.000 2.238 191 W HA 0.612 5.273 4.660 0.001 0.000 0.321 191 W C 0.378 176.906 176.519 0.014 0.000 1.293 191 W CA -1.012 56.443 57.345 0.184 0.000 1.204 191 W CB 0.917 30.394 29.460 0.028 0.000 1.167 191 W HN 0.685 nan 8.180 nan 0.000 0.553 192 A N 5.067 127.887 122.820 -0.000 0.000 2.325 192 A HA 0.923 5.243 4.320 0.001 0.000 0.333 192 A C -0.670 176.806 177.584 -0.180 0.000 1.155 192 A CA -0.732 51.037 52.037 -0.447 0.000 0.814 192 A CB 1.116 19.600 19.000 -0.859 0.000 1.206 192 A HN 0.636 nan 8.150 nan 0.000 0.482 193 I N -1.323 119.135 120.570 -0.186 0.000 2.969 193 I HA 0.612 4.783 4.170 0.001 0.000 0.307 193 I C -0.309 175.777 176.117 -0.051 0.000 1.149 193 I CA -1.371 59.893 61.300 -0.059 0.000 1.008 193 I CB 2.187 40.157 38.000 -0.049 0.000 1.232 193 I HN 0.729 nan 8.210 nan 0.000 0.435 194 K N 2.317 122.716 120.400 -0.001 0.000 2.319 194 K HA 0.285 4.606 4.320 0.001 0.000 0.265 194 K C -0.515 176.089 176.600 0.007 0.000 1.000 194 K CA -0.528 55.749 56.287 -0.017 0.000 0.943 194 K CB 0.524 33.009 32.500 -0.026 0.000 0.950 194 K HN 0.481 nan 8.250 nan 0.000 0.485 195 K N 0.282 120.680 120.400 -0.003 0.000 2.380 195 K HA 0.098 4.419 4.320 0.001 0.000 0.267 195 K C 0.806 177.420 176.600 0.024 0.000 0.990 195 K CA 1.182 57.476 56.287 0.012 0.000 0.946 195 K CB 0.273 32.777 32.500 0.008 0.000 0.937 195 K HN 0.882 nan 8.250 nan 0.000 0.491 196 G N 1.535 110.355 108.800 0.033 0.000 2.160 196 G HA2 -0.226 3.734 3.960 0.001 0.000 0.251 196 G HA3 -0.226 3.734 3.960 0.001 0.000 0.251 196 G C -0.464 174.465 174.900 0.047 0.000 1.008 196 G CA 0.297 45.418 45.100 0.034 0.000 0.724 196 G HN 0.653 nan 8.290 nan 0.000 0.514 197 D N 0.006 120.451 120.400 0.075 0.000 2.441 197 D HA 0.394 5.035 4.640 0.001 0.000 0.287 197 D C -0.500 175.886 176.300 0.143 0.000 1.198 197 D CA -1.688 52.376 54.000 0.107 0.000 0.894 197 D CB 1.021 41.902 40.800 0.135 0.000 1.070 197 D HN 0.167 nan 8.370 nan 0.000 0.499 198 P HA -0.068 nan 4.420 nan 0.000 0.228 198 P C 0.564 177.957 177.300 0.156 0.000 1.151 198 P CA 0.583 63.754 63.100 0.118 0.000 0.770 198 P CB 0.789 32.541 31.700 0.088 0.000 0.786 199 D N -0.694 119.809 120.400 0.171 0.000 2.120 199 D HA -0.101 4.539 4.640 0.001 0.000 0.202 199 D C 1.738 178.236 176.300 0.330 0.000 0.972 199 D CA 0.658 54.782 54.000 0.205 0.000 0.837 199 D CB -0.814 40.071 40.800 0.141 0.000 0.989 199 D HN 0.043 nan 8.370 nan 0.000 0.469 200 F N 2.004 122.021 119.950 0.112 0.000 2.126 200 F HA -0.124 4.404 4.527 0.001 0.000 0.299 200 F C 2.246 178.182 175.800 0.227 0.000 1.096 200 F CA 0.750 58.831 58.000 0.135 0.000 1.255 200 F CB -0.790 38.241 39.000 0.051 0.000 0.997 200 F HN -0.114 nan 8.300 nan 0.000 0.479 201 L N -0.080 121.293 121.223 0.250 0.000 1.989 201 L HA -0.311 4.029 4.340 0.001 0.000 0.211 201 L C 2.584 179.566 176.870 0.186 0.000 1.071 201 L CA 1.849 56.775 54.840 0.142 0.000 0.749 201 L CB -0.863 41.260 42.059 0.106 0.000 0.890 201 L HN 0.235 nan 8.230 nan 0.000 0.431 202 N N -0.443 118.388 118.700 0.219 0.000 2.037 202 N HA -0.302 4.439 4.740 0.001 0.000 0.196 202 N C 1.882 177.618 175.510 0.377 0.000 1.034 202 N CA 2.232 55.429 53.050 0.245 0.000 0.861 202 N CB -0.292 38.359 38.487 0.273 0.000 1.039 202 N HN 0.424 nan 8.380 nan 0.000 0.427 203 W N 1.051 122.509 121.300 0.264 0.000 2.363 203 W HA -0.090 4.570 4.660 0.001 0.000 0.296 203 W C 1.991 178.685 176.519 0.291 0.000 1.212 203 W CA 0.400 57.919 57.345 0.289 0.000 1.260 203 W CB -0.113 29.513 29.460 0.278 0.000 1.131 203 W HN 0.086 nan 8.180 nan 0.000 0.530 204 L N 0.949 122.510 121.223 0.564 0.000 2.056 204 L HA -0.210 4.131 4.340 0.001 0.000 0.207 204 L C 2.080 179.138 176.870 0.313 0.000 1.078 204 L CA 1.697 56.825 54.840 0.481 0.000 0.749 204 L CB -1.876 40.367 42.059 0.307 0.000 0.901 204 L HN 0.111 nan 8.230 nan 0.000 0.433 205 N N -1.127 117.655 118.700 0.137 0.000 2.188 205 N HA -0.169 4.571 4.740 0.001 0.000 0.184 205 N C 1.787 177.249 175.510 -0.080 0.000 1.018 205 N CA 0.924 53.964 53.050 -0.017 0.000 0.858 205 N CB -0.192 38.220 38.487 -0.125 0.000 0.989 205 N HN 0.453 nan 8.380 nan 0.000 0.426 206 H N -0.174 118.902 119.070 0.009 0.000 2.357 206 H HA -0.058 4.498 4.556 0.001 0.000 0.301 206 H C 1.873 177.144 175.328 -0.094 0.000 1.082 206 H CA 0.647 56.662 56.048 -0.055 0.000 1.342 206 H CB -0.565 29.145 29.762 -0.087 0.000 1.389 206 H HN 0.192 nan 8.280 nan 0.000 0.511 207 F N 1.641 121.435 119.950 -0.260 0.000 2.095 207 F HA -0.210 4.318 4.527 0.001 0.000 0.298 207 F C 2.422 178.204 175.800 -0.030 0.000 1.104 207 F CA 1.000 58.816 58.000 -0.308 0.000 1.232 207 F CB -0.614 37.965 39.000 -0.701 0.000 0.987 207 F HN 0.057 nan 8.300 nan 0.000 0.475 208 L N 1.031 122.196 121.223 -0.097 0.000 2.079 208 L HA -0.051 4.289 4.340 0.001 0.000 0.210 208 L C 2.371 179.114 176.870 -0.212 0.000 1.081 208 L CA 2.125 56.857 54.840 -0.179 0.000 0.752 208 L CB -1.360 40.634 42.059 -0.109 0.000 0.896 208 L HN 0.172 nan 8.230 nan 0.000 0.433 209 A N -1.396 121.362 122.820 -0.104 0.000 2.015 209 A HA -0.178 4.143 4.320 0.001 0.000 0.219 209 A C 2.209 179.845 177.584 0.086 0.000 1.163 209 A CA 1.364 53.403 52.037 0.002 0.000 0.646 209 A CB -0.472 18.567 19.000 0.065 0.000 0.806 209 A HN 0.600 nan 8.150 nan 0.000 0.448 210 Q N -0.049 119.736 119.800 -0.024 0.000 1.990 210 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 210 Q C 2.213 178.188 176.000 -0.043 0.000 0.980 210 Q CA 1.893 57.695 55.803 -0.002 0.000 0.832 210 Q CB -0.471 28.250 28.738 -0.028 0.000 0.897 210 Q HN 0.916 nan 8.270 nan 0.000 0.427 211 I N -1.780 118.674 120.570 -0.194 0.000 2.567 211 I HA -0.171 3.999 4.170 0.001 0.000 0.257 211 I C 1.816 177.902 176.117 -0.052 0.000 1.184 211 I CA 1.294 62.527 61.300 -0.112 0.000 1.451 211 I CB -0.198 37.696 38.000 -0.176 0.000 1.089 211 I HN -0.073 nan 8.210 nan 0.000 0.441 212 K N 0.220 120.478 120.400 -0.236 0.000 2.288 212 K HA -0.062 4.259 4.320 0.001 0.000 0.201 212 K C 1.419 177.767 176.600 -0.420 0.000 1.048 212 K CA 1.312 57.358 56.287 -0.401 0.000 0.956 212 K CB -0.154 31.973 32.500 -0.622 0.000 0.746 212 K HN 0.580 nan 8.250 nan 0.000 0.461 213 H N -0.834 118.207 119.070 -0.048 0.000 2.681 213 H HA 0.067 4.623 4.556 0.001 0.000 0.268 213 H C 1.222 176.553 175.328 0.006 0.000 0.967 213 H CA 0.066 56.102 56.048 -0.020 0.000 1.233 213 H CB 0.323 30.069 29.762 -0.027 0.000 1.445 213 H HN 0.013 nan 8.280 nan 0.000 0.494 214 D N 0.095 120.559 120.400 0.108 0.000 2.190 214 D HA -0.118 4.523 4.640 0.001 0.000 0.200 214 D C 2.005 178.353 176.300 0.080 0.000 0.992 214 D CA 1.934 55.984 54.000 0.083 0.000 0.854 214 D CB -0.266 40.576 40.800 0.070 0.000 0.936 214 D HN 0.632 nan 8.370 nan 0.000 0.462 215 G N -1.275 107.575 108.800 0.083 0.000 2.213 215 G HA2 -0.338 3.623 3.960 0.001 0.000 0.236 215 G HA3 -0.338 3.623 3.960 0.001 0.000 0.236 215 G C 1.487 176.458 174.900 0.118 0.000 0.991 215 G CA 0.819 45.975 45.100 0.092 0.000 0.629 215 G HN 0.354 nan 8.290 nan 0.000 0.517 216 S N -0.226 115.546 115.700 0.120 0.000 2.344 216 S HA -0.129 4.342 4.470 0.001 0.000 0.217 216 S C 1.787 176.499 174.600 0.187 0.000 1.033 216 S CA 1.797 60.077 58.200 0.133 0.000 1.017 216 S CB -0.571 62.696 63.200 0.112 0.000 0.941 216 S HN 0.737 nan 8.310 nan 0.000 0.430 217 Y N 2.806 123.152 120.300 0.076 0.000 2.114 217 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 217 Y C 2.014 178.053 175.900 0.233 0.000 1.165 217 Y CA 2.043 60.234 58.100 0.151 0.000 1.148 217 Y CB -0.580 37.930 38.460 0.084 0.000 0.972 217 Y HN 0.165 nan 8.280 nan 0.000 0.504 218 D N 0.212 120.779 120.400 0.279 0.000 2.116 218 D HA -0.223 4.417 4.640 0.001 0.000 0.193 218 D C 2.103 178.507 176.300 0.174 0.000 0.998 218 D CA 1.740 55.855 54.000 0.191 0.000 0.836 218 D CB -0.446 40.441 40.800 0.143 0.000 0.951 218 D HN 0.555 nan 8.370 nan 0.000 0.449 219 E N -0.076 120.213 120.200 0.148 0.000 2.130 219 E HA -0.153 4.197 4.350 0.001 0.000 0.196 219 E C 2.237 178.928 176.600 0.151 0.000 0.998 219 E CA 0.591 57.066 56.400 0.125 0.000 0.806 219 E CB -0.048 29.715 29.700 0.104 0.000 0.738 219 E HN 0.284 nan 8.360 nan 0.000 0.459 220 L N -0.443 120.902 121.223 0.203 0.000 2.341 220 L HA -0.109 4.232 4.340 0.001 0.000 0.214 220 L C 2.256 179.424 176.870 0.497 0.000 1.115 220 L CA 0.359 55.400 54.840 0.334 0.000 0.820 220 L CB -0.271 41.964 42.059 0.295 0.000 0.944 220 L HN 0.194 nan 8.230 nan 0.000 0.452 221 Y N 1.084 121.495 120.300 0.185 0.000 2.163 221 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 221 Y C 2.636 178.659 175.900 0.206 0.000 1.136 221 Y CA 1.495 59.657 58.100 0.103 0.000 1.147 221 Y CB 0.127 38.505 38.460 -0.137 0.000 0.987 221 Y HN 0.096 nan 8.280 nan 0.000 0.509 222 E N 0.231 120.581 120.200 0.250 0.000 2.058 222 E HA -0.305 4.045 4.350 0.001 0.000 0.194 222 E C 2.288 178.903 176.600 0.025 0.000 0.997 222 E CA 1.531 58.015 56.400 0.141 0.000 0.801 222 E CB -0.432 29.341 29.700 0.123 0.000 0.746 222 E HN 0.386 nan 8.360 nan 0.000 0.450 223 R N -0.259 120.221 120.500 -0.032 0.000 2.113 223 R HA -0.203 4.138 4.340 0.001 0.000 0.244 223 R C 1.737 177.759 176.300 -0.464 0.000 1.142 223 R CA 2.296 58.210 56.100 -0.310 0.000 0.953 223 R CB -0.308 29.716 30.300 -0.459 0.000 0.860 223 R HN 0.218 nan 8.270 nan 0.000 0.438 224 W N -2.902 118.240 121.300 -0.264 0.000 2.940 224 W HA 0.273 4.934 4.660 0.001 0.000 0.297 224 W C 0.822 176.840 176.519 -0.835 0.000 1.149 224 W CA -0.632 56.259 57.345 -0.757 0.000 1.564 224 W CB 0.442 29.299 29.460 -1.004 0.000 1.010 224 W HN -0.043 nan 8.180 nan 0.000 0.578 225 F N -1.606 118.179 119.950 -0.274 0.000 2.682 225 F HA 0.217 4.745 4.527 0.001 0.000 0.308 225 F C 1.338 177.065 175.800 -0.121 0.000 1.093 225 F CA 0.234 58.025 58.000 -0.347 0.000 1.244 225 F CB 0.144 38.556 39.000 -0.980 0.000 1.052 225 F HN -0.309 nan 8.300 nan 0.000 0.573 226 V N -2.094 117.880 119.914 0.100 0.000 3.161 226 V HA -0.004 4.117 4.120 0.001 0.000 0.228 226 V C 1.286 177.425 176.094 0.076 0.000 1.415 226 V CA 0.358 62.719 62.300 0.101 0.000 1.285 226 V CB 0.047 31.935 31.823 0.107 0.000 1.100 226 V HN -0.086 nan 8.190 nan 0.000 0.478 227 D N 1.516 121.961 120.400 0.074 0.000 2.221 227 D HA -0.134 4.507 4.640 0.001 0.000 0.204 227 D C 1.697 177.970 176.300 -0.046 0.000 0.982 227 D CA 2.043 56.054 54.000 0.018 0.000 0.857 227 D CB -0.089 40.704 40.800 -0.012 0.000 0.934 227 D HN 0.684 nan 8.370 nan 0.000 0.475 228 T N -3.106 111.384 114.554 -0.107 0.000 8.547 228 T HA -0.390 3.961 4.350 0.001 0.000 0.354 228 T C 1.233 175.700 174.700 -0.389 0.000 1.814 228 T CA 1.847 63.739 62.100 -0.346 0.000 2.663 228 T CB -1.913 66.818 68.868 -0.228 0.000 2.776 228 T HN 0.367 nan 8.240 nan 0.000 1.256 229 K N 0.820 121.071 120.400 -0.248 0.000 2.167 229 K HA 0.063 4.384 4.320 0.001 0.000 0.203 229 K C 2.202 178.692 176.600 -0.184 0.000 1.052 229 K CA 1.206 57.386 56.287 -0.177 0.000 0.956 229 K CB -0.215 32.221 32.500 -0.107 0.000 0.735 229 K HN 0.847 nan 8.250 nan 0.000 0.451 230 W N 0.742 121.914 121.300 -0.212 0.000 3.077 230 W HA 0.039 4.699 4.660 0.001 0.000 0.245 230 W C 0.616 177.100 176.519 -0.057 0.000 1.316 230 W CA -0.095 57.139 57.345 -0.184 0.000 1.537 230 W CB -0.595 28.668 29.460 -0.328 0.000 1.131 230 W HN -0.013 nan 8.180 nan 0.000 0.695 231 L N 1.210 122.119 121.223 -0.522 0.000 2.056 231 L HA -0.125 4.216 4.340 0.001 0.000 0.207 231 L C 1.395 178.167 176.870 -0.164 0.000 1.078 231 L CA 1.268 55.824 54.840 -0.473 0.000 0.749 231 L CB -1.013 40.679 42.059 -0.612 0.000 0.901 231 L HN -0.172 nan 8.230 nan 0.000 0.433 232 E N 1.346 121.470 120.200 -0.127 0.000 2.529 232 E HA -0.060 4.291 4.350 0.001 0.000 0.259 232 E C -0.049 176.571 176.600 0.034 0.000 0.966 232 E CA 0.207 56.579 56.400 -0.046 0.000 0.937 232 E CB 0.452 30.124 29.700 -0.046 0.000 0.923 232 E HN -0.123 nan 8.360 nan 0.000 0.468 233 K N 0.000 120.434 120.400 0.057 0.000 2.780 233 K HA 0.000 4.321 4.320 0.001 0.000 0.191 233 K CA 0.000 56.358 56.287 0.118 0.000 0.838 233 K CB 0.000 32.554 32.500 0.090 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543