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 2zlu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.068 176.094 -0.044 0.000 1.182 1 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 Q N 2.901 122.676 119.800 -0.042 0.000 2.401 2 Q HA 0.571 4.891 4.340 -0.035 0.000 0.260 2 Q C -1.344 174.629 176.000 -0.046 0.000 1.034 2 Q CA -0.581 55.199 55.803 -0.039 0.000 0.737 2 Q CB 2.242 30.963 28.738 -0.029 0.000 1.227 2 Q HN 0.353 nan 8.270 nan 0.000 0.488 3 L N 1.403 122.593 121.223 -0.055 0.000 2.358 3 L HA 0.461 4.780 4.340 -0.035 0.000 0.268 3 L C 1.131 177.974 176.870 -0.046 0.000 1.032 3 L CA -0.433 54.372 54.840 -0.058 0.000 0.805 3 L CB 1.381 43.391 42.059 -0.080 0.000 1.253 3 L HN 0.731 nan 8.230 nan 0.000 0.452 4 S N -0.179 115.496 115.700 -0.042 0.000 2.606 4 S HA 0.221 4.670 4.470 -0.035 0.000 0.257 4 S C 1.231 175.809 174.600 -0.036 0.000 1.327 4 S CA 0.092 58.271 58.200 -0.034 0.000 0.984 4 S CB 0.748 63.930 63.200 -0.029 0.000 0.941 4 S HN 0.786 nan 8.310 nan 0.000 0.576 5 G N -0.017 108.766 108.800 -0.029 0.000 2.408 5 G HA2 -0.090 3.849 3.960 -0.035 0.000 0.217 5 G HA3 -0.090 3.849 3.960 -0.035 0.000 0.217 5 G C 1.321 176.205 174.900 -0.027 0.000 1.150 5 G CA 0.328 45.412 45.100 -0.026 0.000 0.776 5 G HN 0.752 nan 8.290 nan 0.000 0.542 6 E N 0.621 120.805 120.200 -0.025 0.000 2.106 6 E HA -0.072 4.258 4.350 -0.035 0.000 0.192 6 E C 2.355 178.937 176.600 -0.031 0.000 0.984 6 E CA 0.684 57.070 56.400 -0.023 0.000 0.806 6 E CB -0.101 29.586 29.700 -0.021 0.000 0.750 6 E HN 0.580 nan 8.360 nan 0.000 0.458 7 E N 0.784 120.959 120.200 -0.041 0.000 2.072 7 E HA -0.120 4.209 4.350 -0.035 0.000 0.191 7 E C 2.091 178.647 176.600 -0.074 0.000 0.985 7 E CA 0.704 57.069 56.400 -0.058 0.000 0.801 7 E CB 0.061 29.722 29.700 -0.065 0.000 0.750 7 E HN 0.117 nan 8.360 nan 0.000 0.452 8 K N 0.454 120.812 120.400 -0.070 0.000 2.057 8 K HA -0.122 4.177 4.320 -0.035 0.000 0.207 8 K C 2.175 178.743 176.600 -0.054 0.000 1.049 8 K CA 1.064 57.303 56.287 -0.079 0.000 0.931 8 K CB -0.118 32.343 32.500 -0.065 0.000 0.714 8 K HN 0.027 nan 8.250 nan 0.000 0.440 9 A N 1.389 124.191 122.820 -0.031 0.000 1.902 9 A HA -0.122 4.177 4.320 -0.035 0.000 0.217 9 A C 2.333 179.918 177.584 0.002 0.000 1.181 9 A CA 1.874 53.906 52.037 -0.009 0.000 0.623 9 A CB -0.594 18.402 19.000 -0.006 0.000 0.818 9 A HN 0.349 nan 8.150 nan 0.000 0.443 10 A N -0.632 122.183 122.820 -0.009 0.000 1.898 10 A HA 0.047 4.346 4.320 -0.035 0.000 0.216 10 A C 2.222 179.832 177.584 0.042 0.000 1.181 10 A CA 1.633 53.675 52.037 0.008 0.000 0.620 10 A CB -0.907 18.089 19.000 -0.008 0.000 0.819 10 A HN 0.359 nan 8.150 nan 0.000 0.442 11 V N 0.172 120.079 119.914 -0.012 0.000 2.287 11 V HA -0.276 3.823 4.120 -0.035 0.000 0.248 11 V C 2.575 178.728 176.094 0.098 0.000 1.053 11 V CA 2.104 64.379 62.300 -0.042 0.000 1.027 11 V CB -0.759 30.865 31.823 -0.332 0.000 0.646 11 V HN 0.572 nan 8.190 nan 0.000 0.447 12 L N -0.099 121.146 121.223 0.038 0.000 2.093 12 L HA -0.110 4.209 4.340 -0.035 0.000 0.208 12 L C 2.673 179.639 176.870 0.160 0.000 1.085 12 L CA 1.391 56.286 54.840 0.093 0.000 0.755 12 L CB -0.743 41.350 42.059 0.056 0.000 0.904 12 L HN 0.349 nan 8.230 nan 0.000 0.435 13 A N -0.116 122.768 122.820 0.107 0.000 1.930 13 A HA -0.200 4.099 4.320 -0.035 0.000 0.217 13 A C 2.209 179.840 177.584 0.078 0.000 1.175 13 A CA 1.486 53.574 52.037 0.086 0.000 0.627 13 A CB -0.564 18.465 19.000 0.047 0.000 0.815 13 A HN 0.321 nan 8.150 nan 0.000 0.443 14 L N -1.347 119.930 121.223 0.091 0.000 2.056 14 L HA -0.083 4.236 4.340 -0.035 0.000 0.207 14 L C 2.244 179.124 176.870 0.017 0.000 1.078 14 L CA 1.588 56.404 54.840 -0.040 0.000 0.749 14 L CB -0.529 41.513 42.059 -0.028 0.000 0.901 14 L HN 0.665 nan 8.230 nan 0.000 0.433 15 W N 0.512 121.836 121.300 0.041 0.000 2.350 15 W HA -0.238 4.400 4.660 -0.036 0.000 0.289 15 W C 1.767 178.338 176.519 0.086 0.000 1.215 15 W CA 1.598 58.984 57.345 0.069 0.000 1.236 15 W CB -0.062 29.432 29.460 0.056 0.000 1.130 15 W HN 0.303 nan 8.180 nan 0.000 0.541 16 D N -0.005 120.504 120.400 0.181 0.000 2.221 16 D HA -0.167 4.453 4.640 -0.035 0.000 0.204 16 D C 1.579 177.895 176.300 0.026 0.000 0.982 16 D CA 1.494 55.563 54.000 0.114 0.000 0.857 16 D CB -0.156 40.710 40.800 0.109 0.000 0.934 16 D HN 0.273 nan 8.370 nan 0.000 0.475 17 K N -0.252 120.148 120.400 -0.000 0.000 2.374 17 K HA 0.146 4.445 4.320 -0.035 0.000 0.196 17 K C -0.004 176.635 176.600 0.065 0.000 1.023 17 K CA -0.098 56.229 56.287 0.067 0.000 1.103 17 K CB 1.493 34.098 32.500 0.176 0.000 0.848 17 K HN -0.093 nan 8.250 nan 0.000 0.528 18 V N 3.057 122.857 119.914 -0.190 0.000 2.432 18 V HA 0.027 4.127 4.120 -0.035 0.000 0.271 18 V C 0.073 175.960 176.094 -0.345 0.000 1.046 18 V CA -0.784 61.291 62.300 -0.374 0.000 0.945 18 V CB 0.752 31.959 31.823 -1.027 0.000 0.992 18 V HN 0.239 nan 8.190 nan 0.000 0.471 19 N N 4.427 122.968 118.700 -0.266 0.000 2.439 19 N HA 0.101 4.820 4.740 -0.035 0.000 0.243 19 N C 1.065 176.453 175.510 -0.203 0.000 1.088 19 N CA 0.014 52.948 53.050 -0.193 0.000 0.940 19 N CB 0.851 39.238 38.487 -0.167 0.000 1.180 19 N HN 0.677 nan 8.380 nan 0.000 0.505 20 E N 1.807 121.926 120.200 -0.135 0.000 2.209 20 E HA -0.246 4.084 4.350 -0.035 0.000 0.196 20 E C 1.105 177.687 176.600 -0.030 0.000 0.993 20 E CA 1.006 57.374 56.400 -0.052 0.000 0.819 20 E CB 0.297 30.056 29.700 0.099 0.000 0.745 20 E HN 0.775 nan 8.360 nan 0.000 0.477 21 E N 1.336 121.513 120.200 -0.038 0.000 2.028 21 E HA -0.197 4.133 4.350 -0.035 0.000 0.190 21 E C 1.798 178.365 176.600 -0.056 0.000 0.984 21 E CA 0.909 57.291 56.400 -0.030 0.000 0.800 21 E CB 0.073 29.759 29.700 -0.023 0.000 0.758 21 E HN 0.211 nan 8.360 nan 0.000 0.448 22 E N 0.183 120.329 120.200 -0.091 0.000 2.051 22 E HA -0.159 4.170 4.350 -0.035 0.000 0.192 22 E C 2.264 178.776 176.600 -0.146 0.000 0.991 22 E CA 1.451 57.791 56.400 -0.100 0.000 0.799 22 E CB 0.112 29.742 29.700 -0.116 0.000 0.748 22 E HN 0.164 nan 8.360 nan 0.000 0.449 23 V N 0.691 120.450 119.914 -0.259 0.000 2.307 23 V HA -0.183 3.916 4.120 -0.035 0.000 0.245 23 V C 2.326 178.341 176.094 -0.132 0.000 1.045 23 V CA 1.973 64.099 62.300 -0.290 0.000 1.024 23 V CB -0.979 30.616 31.823 -0.380 0.000 0.651 23 V HN 0.408 nan 8.190 nan 0.000 0.449 24 G N 0.148 108.902 108.800 -0.076 0.000 2.433 24 G HA2 -0.168 3.771 3.960 -0.035 0.000 0.216 24 G HA3 -0.168 3.771 3.960 -0.035 0.000 0.216 24 G C 1.656 176.557 174.900 0.002 0.000 1.186 24 G CA 0.990 46.085 45.100 -0.008 0.000 0.779 24 G HN 0.579 nan 8.290 nan 0.000 0.543 25 G N 0.274 109.071 108.800 -0.006 0.000 2.440 25 G HA2 -0.199 3.740 3.960 -0.035 0.000 0.218 25 G HA3 -0.199 3.740 3.960 -0.035 0.000 0.218 25 G C 1.569 176.468 174.900 -0.001 0.000 1.154 25 G CA 1.248 46.350 45.100 0.003 0.000 0.767 25 G HN 0.534 nan 8.290 nan 0.000 0.552 26 E N 0.379 120.575 120.200 -0.008 0.000 2.051 26 E HA -0.040 4.289 4.350 -0.035 0.000 0.192 26 E C 2.832 179.428 176.600 -0.006 0.000 0.991 26 E CA 0.953 57.354 56.400 0.001 0.000 0.799 26 E CB -0.233 29.492 29.700 0.042 0.000 0.748 26 E HN 0.326 nan 8.360 nan 0.000 0.449 27 A N 1.621 124.433 122.820 -0.014 0.000 1.865 27 A HA -0.191 4.108 4.320 -0.035 0.000 0.217 27 A C 2.265 179.858 177.584 0.014 0.000 1.191 27 A CA 1.280 53.313 52.037 -0.007 0.000 0.623 27 A CB -0.876 18.109 19.000 -0.025 0.000 0.826 27 A HN 0.429 nan 8.150 nan 0.000 0.444 28 L N -0.706 120.529 121.223 0.020 0.000 2.046 28 L HA -0.143 4.176 4.340 -0.035 0.000 0.208 28 L C 2.598 179.452 176.870 -0.028 0.000 1.077 28 L CA 1.627 56.473 54.840 0.011 0.000 0.747 28 L CB -0.788 41.288 42.059 0.028 0.000 0.896 28 L HN 0.488 nan 8.230 nan 0.000 0.432 29 G N -0.509 108.279 108.800 -0.019 0.000 2.446 29 G HA2 -0.279 3.660 3.960 -0.035 0.000 0.217 29 G HA3 -0.279 3.660 3.960 -0.035 0.000 0.217 29 G C 1.619 176.497 174.900 -0.037 0.000 1.168 29 G CA 0.632 45.715 45.100 -0.027 0.000 0.771 29 G HN 0.326 nan 8.290 nan 0.000 0.551 30 R N -0.478 120.003 120.500 -0.031 0.000 2.091 30 R HA -0.017 4.302 4.340 -0.035 0.000 0.238 30 R C 2.537 178.808 176.300 -0.050 0.000 1.136 30 R CA 1.196 57.268 56.100 -0.047 0.000 0.959 30 R CB -0.570 29.708 30.300 -0.037 0.000 0.856 30 R HN 0.380 nan 8.270 nan 0.000 0.437 31 L N 1.127 122.355 121.223 0.009 0.000 2.042 31 L HA -0.187 4.132 4.340 -0.035 0.000 0.210 31 L C 1.950 178.816 176.870 -0.008 0.000 1.076 31 L CA 1.697 56.582 54.840 0.076 0.000 0.749 31 L CB -0.227 41.890 42.059 0.097 0.000 0.893 31 L HN 0.151 nan 8.230 nan 0.000 0.432 32 L N -1.868 119.328 121.223 -0.046 0.000 2.141 32 L HA -0.157 4.162 4.340 -0.035 0.000 0.209 32 L C 2.297 179.114 176.870 -0.088 0.000 1.094 32 L CA 0.640 55.444 54.840 -0.061 0.000 0.763 32 L CB -0.466 41.558 42.059 -0.058 0.000 0.908 32 L HN 0.142 nan 8.230 nan 0.000 0.437 33 V N -1.125 118.727 119.914 -0.102 0.000 2.346 33 V HA -0.148 3.951 4.120 -0.035 0.000 0.244 33 V C 2.238 178.211 176.094 -0.201 0.000 1.037 33 V CA 1.127 63.356 62.300 -0.118 0.000 1.029 33 V CB 0.247 32.014 31.823 -0.094 0.000 0.663 33 V HN 0.163 nan 8.190 nan 0.000 0.454 34 V N -1.494 118.229 119.914 -0.319 0.000 2.591 34 V HA -0.058 4.041 4.120 -0.035 0.000 0.249 34 V C 0.609 176.203 176.094 -0.833 0.000 1.053 34 V CA 1.111 63.058 62.300 -0.588 0.000 1.068 34 V CB -0.532 30.829 31.823 -0.770 0.000 0.689 34 V HN 0.606 nan 8.190 nan 0.000 0.462 35 Y N 0.621 120.687 120.300 -0.390 0.000 2.787 35 Y HA 0.413 4.955 4.550 -0.013 0.000 0.352 35 Y C -1.965 173.361 175.900 -0.958 0.000 1.027 35 Y CA -2.714 54.826 58.100 -0.933 0.000 1.219 35 Y CB 0.723 38.483 38.460 -1.166 0.000 1.110 35 Y HN 0.109 nan 8.280 nan 0.000 0.614 36 P HA -0.066 nan 4.420 nan 0.000 0.245 36 P C 0.834 178.144 177.300 0.016 0.000 1.212 36 P CA 0.601 63.628 63.100 -0.122 0.000 0.774 36 P CB -0.064 31.631 31.700 -0.007 0.000 0.999 37 W N 0.894 122.287 121.300 0.155 0.000 2.519 37 W HA -0.028 4.610 4.660 -0.038 0.000 0.266 37 W C 1.562 178.210 176.519 0.215 0.000 1.253 37 W CA 1.475 58.904 57.345 0.142 0.000 1.274 37 W CB -2.246 27.289 29.460 0.125 0.000 1.114 37 W HN -0.103 nan 8.180 nan 0.000 0.596 38 T N -1.365 113.156 114.554 -0.056 0.000 2.929 38 T HA -0.225 4.104 4.350 -0.035 0.000 0.271 38 T C 1.530 176.476 174.700 0.410 0.000 1.085 38 T CA 1.659 63.919 62.100 0.266 0.000 1.125 38 T CB -0.619 68.310 68.868 0.102 0.000 0.874 38 T HN 0.475 nan 8.240 nan 0.000 0.494 39 Q N 0.386 120.328 119.800 0.235 0.000 2.291 39 Q HA -0.011 4.308 4.340 -0.035 0.000 0.206 39 Q C 2.500 178.601 176.000 0.169 0.000 0.976 39 Q CA 0.881 56.817 55.803 0.222 0.000 0.875 39 Q CB -0.259 28.549 28.738 0.117 0.000 0.927 39 Q HN 0.545 nan 8.270 nan 0.000 0.450 40 R N 0.145 120.699 120.500 0.091 0.000 2.127 40 R HA -0.151 4.168 4.340 -0.035 0.000 0.238 40 R C 1.414 177.556 176.300 -0.264 0.000 1.134 40 R CA 1.269 57.299 56.100 -0.116 0.000 0.975 40 R CB -0.055 30.096 30.300 -0.248 0.000 0.865 40 R HN 0.233 nan 8.270 nan 0.000 0.447 41 F N -1.313 118.562 119.950 -0.126 0.000 2.558 41 F HA -0.005 4.499 4.527 -0.038 0.000 0.298 41 F C 0.681 176.047 175.800 -0.722 0.000 1.119 41 F CA 0.597 58.343 58.000 -0.422 0.000 1.451 41 F CB 0.278 38.931 39.000 -0.579 0.000 1.091 41 F HN -0.064 nan 8.300 nan 0.000 0.563 42 F N -0.857 119.025 119.950 -0.114 0.000 2.908 42 F HA 0.198 4.701 4.527 -0.039 0.000 0.328 42 F C 1.238 176.883 175.800 -0.259 0.000 1.211 42 F CA -0.621 57.102 58.000 -0.462 0.000 1.291 42 F CB -0.331 38.232 39.000 -0.728 0.000 0.962 42 F HN -0.165 nan 8.300 nan 0.000 0.505 43 D N 0.411 120.798 120.400 -0.022 0.000 2.182 43 D HA -0.170 4.449 4.640 -0.035 0.000 0.201 43 D C 2.285 178.647 176.300 0.104 0.000 0.986 43 D CA 1.855 55.877 54.000 0.036 0.000 0.847 43 D CB 0.094 40.893 40.800 -0.003 0.000 0.942 43 D HN 0.335 nan 8.370 nan 0.000 0.467 44 S N -0.884 114.897 115.700 0.134 0.000 2.561 44 S HA -0.014 4.435 4.470 -0.035 0.000 0.225 44 S C 1.749 176.597 174.600 0.412 0.000 0.977 44 S CA 0.016 58.353 58.200 0.229 0.000 0.926 44 S CB -0.769 62.563 63.200 0.221 0.000 0.769 44 S HN 0.278 nan 8.310 nan 0.000 0.533 45 F N 2.135 122.146 119.950 0.103 0.000 2.811 45 F HA 0.291 4.799 4.527 -0.032 0.000 0.301 45 F C 2.022 177.857 175.800 0.059 0.000 1.151 45 F CA -0.095 57.957 58.000 0.087 0.000 1.412 45 F CB -0.046 39.017 39.000 0.105 0.000 1.113 45 F HN 0.562 nan 8.300 nan 0.000 0.579 46 G N 0.781 109.722 108.800 0.234 0.000 2.520 46 G HA2 -0.322 3.617 3.960 -0.035 0.000 0.248 46 G HA3 -0.322 3.617 3.960 -0.035 0.000 0.248 46 G C -0.819 174.151 174.900 0.116 0.000 1.161 46 G CA -0.209 44.972 45.100 0.135 0.000 0.946 46 G HN 0.199 nan 8.290 nan 0.000 0.565 47 D N 1.516 121.967 120.400 0.085 0.000 2.338 47 D HA 0.490 5.109 4.640 -0.035 0.000 0.255 47 D C 1.122 177.465 176.300 0.072 0.000 1.237 47 D CA 0.074 54.113 54.000 0.066 0.000 0.883 47 D CB 0.064 40.891 40.800 0.044 0.000 1.087 47 D HN 0.469 nan 8.370 nan 0.000 0.485 48 L N 2.897 124.162 121.223 0.070 0.000 3.218 48 L HA 0.180 4.500 4.340 -0.035 0.000 0.279 48 L C 1.695 178.588 176.870 0.040 0.000 1.287 48 L CA -0.296 54.580 54.840 0.061 0.000 1.024 48 L CB 0.314 42.420 42.059 0.079 0.000 1.409 48 L HN 0.224 nan 8.230 nan 0.000 0.580 49 S N 1.268 116.988 115.700 0.033 0.000 2.370 49 S HA -0.094 4.355 4.470 -0.035 0.000 0.226 49 S C 0.615 175.224 174.600 0.015 0.000 1.033 49 S CA 1.589 59.803 58.200 0.024 0.000 1.011 49 S CB -0.275 62.938 63.200 0.021 0.000 0.852 49 S HN 0.791 nan 8.310 nan 0.000 0.457 50 N N -1.203 117.503 118.700 0.010 0.000 2.416 50 N HA 0.405 5.124 4.740 -0.035 0.000 0.276 50 N C -2.943 172.564 175.510 -0.005 0.000 1.261 50 N CA -1.854 51.196 53.050 0.000 0.000 0.790 50 N CB 0.782 39.269 38.487 0.000 0.000 1.554 50 N HN -0.318 nan 8.380 nan 0.000 0.481 51 P HA -0.118 nan 4.420 nan 0.000 0.216 51 P C 1.371 178.661 177.300 -0.016 0.000 1.154 51 P CA 2.088 65.175 63.100 -0.021 0.000 0.865 51 P CB -0.194 31.488 31.700 -0.029 0.000 0.789 52 G N 0.202 108.995 108.800 -0.012 0.000 2.446 52 G HA2 -0.266 3.673 3.960 -0.035 0.000 0.217 52 G HA3 -0.266 3.673 3.960 -0.035 0.000 0.217 52 G C 1.736 176.634 174.900 -0.004 0.000 1.168 52 G CA 1.203 46.297 45.100 -0.010 0.000 0.771 52 G HN 0.368 nan 8.290 nan 0.000 0.551 53 A N -0.061 122.760 122.820 0.002 0.000 1.902 53 A HA 0.065 4.364 4.320 -0.035 0.000 0.217 53 A C 2.627 180.220 177.584 0.015 0.000 1.181 53 A CA 1.963 54.007 52.037 0.010 0.000 0.623 53 A CB -0.605 18.406 19.000 0.017 0.000 0.818 53 A HN 0.280 nan 8.150 nan 0.000 0.443 54 V N 0.095 120.016 119.914 0.012 0.000 2.270 54 V HA -0.264 3.835 4.120 -0.035 0.000 0.245 54 V C 2.621 178.719 176.094 0.007 0.000 1.043 54 V CA 1.987 64.297 62.300 0.016 0.000 1.014 54 V CB -0.681 31.144 31.823 0.004 0.000 0.645 54 V HN 0.523 nan 8.190 nan 0.000 0.447 55 M N 0.555 120.152 119.600 -0.005 0.000 2.374 55 M HA -0.002 4.457 4.480 -0.035 0.000 0.264 55 M C 1.994 178.289 176.300 -0.009 0.000 1.067 55 M CA 1.751 57.045 55.300 -0.010 0.000 1.103 55 M CB -1.469 31.120 32.600 -0.018 0.000 1.402 55 M HN 0.454 nan 8.290 nan 0.000 0.444 56 G N -0.007 108.789 108.800 -0.007 0.000 3.088 56 G HA2 -0.051 3.888 3.960 -0.035 0.000 0.217 56 G HA3 -0.051 3.888 3.960 -0.035 0.000 0.217 56 G C 0.532 175.426 174.900 -0.010 0.000 1.159 56 G CA -0.285 44.809 45.100 -0.009 0.000 0.760 56 G HN 0.373 nan 8.290 nan 0.000 0.550 57 N N 1.360 120.057 118.700 -0.004 0.000 2.452 57 N HA 0.128 4.847 4.740 -0.035 0.000 0.266 57 N C -1.463 174.022 175.510 -0.041 0.000 1.175 57 N CA -1.504 51.539 53.050 -0.012 0.000 0.945 57 N CB 2.192 40.690 38.487 0.019 0.000 1.063 57 N HN -0.107 nan 8.380 nan 0.000 0.472 58 P HA -0.078 nan 4.420 nan 0.000 0.218 58 P C 0.915 178.131 177.300 -0.141 0.000 1.149 58 P CA 1.118 64.170 63.100 -0.079 0.000 0.817 58 P CB 0.426 32.083 31.700 -0.071 0.000 0.785 59 K N -0.427 119.819 120.400 -0.256 0.000 2.155 59 K HA 0.002 4.301 4.320 -0.035 0.000 0.203 59 K C 2.039 178.366 176.600 -0.454 0.000 1.052 59 K CA 0.759 56.709 56.287 -0.561 0.000 0.948 59 K CB -1.115 30.731 32.500 -1.089 0.000 0.728 59 K HN 0.097 nan 8.250 nan 0.000 0.448 60 V N 1.980 121.802 119.914 -0.154 0.000 2.261 60 V HA -0.248 3.851 4.120 -0.035 0.000 0.246 60 V C 2.277 178.407 176.094 0.060 0.000 1.047 60 V CA 1.722 64.069 62.300 0.078 0.000 1.015 60 V CB -0.398 31.472 31.823 0.078 0.000 0.642 60 V HN 0.318 nan 8.190 nan 0.000 0.446 61 K N 0.389 120.792 120.400 0.005 0.000 2.032 61 K HA -0.176 4.123 4.320 -0.035 0.000 0.209 61 K C 2.320 178.932 176.600 0.019 0.000 1.048 61 K CA 1.650 57.941 56.287 0.006 0.000 0.927 61 K CB -0.492 32.000 32.500 -0.013 0.000 0.712 61 K HN 0.472 nan 8.250 nan 0.000 0.441 62 A N 0.881 123.703 122.820 0.002 0.000 1.902 62 A HA -0.217 4.082 4.320 -0.035 0.000 0.217 62 A C 1.988 179.629 177.584 0.094 0.000 1.181 62 A CA 1.828 53.878 52.037 0.021 0.000 0.623 62 A CB -0.711 18.278 19.000 -0.018 0.000 0.818 62 A HN 0.388 nan 8.150 nan 0.000 0.443 63 H N -0.526 118.579 119.070 0.059 0.000 2.395 63 H HA 0.060 4.594 4.556 -0.037 0.000 0.299 63 H C 2.157 177.589 175.328 0.173 0.000 1.070 63 H CA 1.569 57.727 56.048 0.184 0.000 1.356 63 H CB -0.514 29.479 29.762 0.384 0.000 1.401 63 H HN 0.339 nan 8.280 nan 0.000 0.524 64 G N 0.703 109.569 108.800 0.109 0.000 2.491 64 G HA2 -0.389 3.550 3.960 -0.035 0.000 0.218 64 G HA3 -0.389 3.550 3.960 -0.035 0.000 0.218 64 G C 1.709 176.633 174.900 0.040 0.000 1.180 64 G CA 0.990 46.122 45.100 0.053 0.000 0.774 64 G HN 0.471 nan 8.290 nan 0.000 0.562 65 K N 0.247 120.672 120.400 0.042 0.000 2.074 65 K HA -0.193 4.106 4.320 -0.035 0.000 0.209 65 K C 2.498 179.157 176.600 0.098 0.000 1.048 65 K CA 1.543 57.867 56.287 0.061 0.000 0.926 65 K CB -0.044 32.478 32.500 0.036 0.000 0.713 65 K HN 0.057 nan 8.250 nan 0.000 0.444 66 K N 0.457 120.883 120.400 0.043 0.000 2.097 66 K HA -0.083 4.216 4.320 -0.035 0.000 0.206 66 K C 2.164 178.828 176.600 0.106 0.000 1.049 66 K CA 1.033 57.356 56.287 0.059 0.000 0.933 66 K CB -0.604 31.902 32.500 0.010 0.000 0.717 66 K HN 0.078 nan 8.250 nan 0.000 0.442 67 V N 1.801 121.733 119.914 0.029 0.000 2.295 67 V HA -0.203 3.896 4.120 -0.035 0.000 0.246 67 V C 2.400 178.709 176.094 0.357 0.000 1.049 67 V CA 1.340 63.738 62.300 0.163 0.000 1.024 67 V CB -0.377 31.535 31.823 0.148 0.000 0.648 67 V HN 0.201 nan 8.190 nan 0.000 0.447 68 L N -0.571 120.842 121.223 0.317 0.000 2.141 68 L HA -0.154 4.165 4.340 -0.035 0.000 0.209 68 L C 2.417 179.586 176.870 0.499 0.000 1.094 68 L CA 2.082 57.173 54.840 0.419 0.000 0.763 68 L CB -1.249 40.961 42.059 0.251 0.000 0.908 68 L HN 0.516 nan 8.230 nan 0.000 0.437 69 H N -0.988 118.255 119.070 0.289 0.000 2.357 69 H HA -0.141 4.394 4.556 -0.035 0.000 0.301 69 H C 2.549 178.021 175.328 0.239 0.000 1.082 69 H CA 1.906 58.112 56.048 0.263 0.000 1.342 69 H CB 0.318 30.177 29.762 0.162 0.000 1.389 69 H HN 0.160 nan 8.280 nan 0.000 0.511 70 S N -1.039 114.819 115.700 0.262 0.000 2.368 70 S HA -0.155 4.294 4.470 -0.035 0.000 0.225 70 S C 1.995 176.692 174.600 0.163 0.000 1.030 70 S CA 1.230 59.517 58.200 0.145 0.000 0.999 70 S CB -0.576 62.739 63.200 0.192 0.000 0.844 70 S HN 0.443 nan 8.310 nan 0.000 0.459 71 F N 1.853 121.920 119.950 0.195 0.000 2.069 71 F HA -0.002 4.501 4.527 -0.041 0.000 0.298 71 F C 2.631 178.331 175.800 -0.167 0.000 1.113 71 F CA 1.400 59.467 58.000 0.111 0.000 1.214 71 F CB -0.988 38.102 39.000 0.151 0.000 0.978 71 F HN 0.370 nan 8.300 nan 0.000 0.474 72 G N -0.520 108.323 108.800 0.071 0.000 2.505 72 G HA2 -0.283 3.656 3.960 -0.035 0.000 0.220 72 G HA3 -0.283 3.656 3.960 -0.035 0.000 0.220 72 G C 1.605 176.393 174.900 -0.187 0.000 1.145 72 G CA 1.061 46.012 45.100 -0.249 0.000 0.761 72 G HN 0.258 nan 8.290 nan 0.000 0.571 73 E N 0.495 120.647 120.200 -0.080 0.000 2.118 73 E HA -0.101 4.228 4.350 -0.035 0.000 0.195 73 E C 2.788 179.392 176.600 0.008 0.000 0.992 73 E CA 1.099 57.492 56.400 -0.012 0.000 0.804 73 E CB -0.657 28.947 29.700 -0.159 0.000 0.741 73 E HN 0.404 nan 8.360 nan 0.000 0.458 74 G N 0.855 109.630 108.800 -0.042 0.000 2.402 74 G HA2 -0.189 3.750 3.960 -0.035 0.000 0.216 74 G HA3 -0.189 3.750 3.960 -0.035 0.000 0.216 74 G C 1.840 176.689 174.900 -0.084 0.000 1.162 74 G CA 0.778 45.920 45.100 0.070 0.000 0.777 74 G HN 0.172 nan 8.290 nan 0.000 0.539 75 V N 0.529 120.257 119.914 -0.310 0.000 2.392 75 V HA -0.195 3.904 4.120 -0.035 0.000 0.249 75 V C 2.169 177.962 176.094 -0.502 0.000 1.059 75 V CA 2.041 64.023 62.300 -0.530 0.000 1.051 75 V CB -0.700 30.513 31.823 -1.016 0.000 0.658 75 V HN 0.549 nan 8.190 nan 0.000 0.455 76 H N -1.819 117.102 119.070 -0.248 0.000 2.539 76 H HA 0.178 4.714 4.556 -0.034 0.000 0.267 76 H C 0.521 175.534 175.328 -0.525 0.000 0.982 76 H CA 0.336 56.191 56.048 -0.322 0.000 1.146 76 H CB 0.110 29.683 29.762 -0.315 0.000 1.382 76 H HN 0.462 nan 8.280 nan 0.000 0.577 77 H N 0.259 119.297 119.070 -0.054 0.000 2.825 77 H HA 0.108 4.643 4.556 -0.035 0.000 0.226 77 H C 0.785 176.076 175.328 -0.062 0.000 1.414 77 H CA -0.015 55.999 56.048 -0.056 0.000 1.198 77 H CB 0.411 30.124 29.762 -0.081 0.000 2.013 77 H HN 0.299 nan 8.280 nan 0.000 0.530 78 L N -0.227 120.989 121.223 -0.012 0.000 2.275 78 L HA -0.120 4.199 4.340 -0.035 0.000 0.215 78 L C 1.352 178.213 176.870 -0.015 0.000 1.119 78 L CA 1.083 55.904 54.840 -0.032 0.000 0.790 78 L CB 0.086 42.097 42.059 -0.080 0.000 0.919 78 L HN 0.166 nan 8.230 nan 0.000 0.443 79 D N -0.770 119.628 120.400 -0.003 0.000 2.347 79 D HA -0.081 4.538 4.640 -0.035 0.000 0.213 79 D C 0.966 177.267 176.300 0.002 0.000 0.985 79 D CA 0.769 54.767 54.000 -0.004 0.000 0.879 79 D CB -0.008 40.789 40.800 -0.006 0.000 0.919 79 D HN 0.345 nan 8.370 nan 0.000 0.526 80 N N 0.631 119.342 118.700 0.019 0.000 2.610 80 N HA 0.020 4.739 4.740 -0.035 0.000 0.307 80 N C 0.662 176.167 175.510 -0.008 0.000 1.813 80 N CA -0.227 52.821 53.050 -0.004 0.000 0.901 80 N CB 0.309 38.791 38.487 -0.009 0.000 1.354 80 N HN -0.200 nan 8.380 nan 0.000 0.491 81 L N 1.285 122.521 121.223 0.023 0.000 2.012 81 L HA -0.122 4.197 4.340 -0.035 0.000 0.210 81 L C 2.254 179.190 176.870 0.110 0.000 1.073 81 L CA 1.772 56.673 54.840 0.101 0.000 0.748 81 L CB -0.502 41.597 42.059 0.067 0.000 0.891 81 L HN 0.296 nan 8.230 nan 0.000 0.431 82 K N -1.116 119.278 120.400 -0.011 0.000 2.097 82 K HA -0.086 4.213 4.320 -0.035 0.000 0.206 82 K C 2.026 178.584 176.600 -0.070 0.000 1.049 82 K CA 1.247 57.486 56.287 -0.080 0.000 0.933 82 K CB -0.518 31.838 32.500 -0.241 0.000 0.717 82 K HN 0.454 nan 8.250 nan 0.000 0.442 83 G N 0.727 109.479 108.800 -0.080 0.000 2.403 83 G HA2 -0.181 3.758 3.960 -0.035 0.000 0.216 83 G HA3 -0.181 3.758 3.960 -0.035 0.000 0.216 83 G C 1.471 176.289 174.900 -0.136 0.000 1.154 83 G CA 0.860 45.904 45.100 -0.094 0.000 0.784 83 G HN 0.184 nan 8.290 nan 0.000 0.538 84 T N 0.752 115.192 114.554 -0.189 0.000 2.788 84 T HA -0.053 4.276 4.350 -0.035 0.000 0.268 84 T C 1.505 175.905 174.700 -0.500 0.000 1.044 84 T CA 0.837 62.698 62.100 -0.399 0.000 1.139 84 T CB -0.258 68.297 68.868 -0.520 0.000 0.867 84 T HN 0.285 nan 8.240 nan 0.000 0.454 85 F N 0.253 120.121 119.950 -0.137 0.000 2.653 85 F HA 0.526 5.037 4.527 -0.026 0.000 0.304 85 F C 2.004 177.756 175.800 -0.080 0.000 1.092 85 F CA -0.572 57.351 58.000 -0.127 0.000 1.279 85 F CB -0.182 38.709 39.000 -0.182 0.000 1.044 85 F HN 0.058 nan 8.300 nan 0.000 0.564 86 A N 0.532 123.379 122.820 0.046 0.000 1.908 86 A HA -0.133 4.166 4.320 -0.035 0.000 0.218 86 A C 2.440 180.055 177.584 0.051 0.000 1.181 86 A CA 2.017 54.083 52.037 0.049 0.000 0.627 86 A CB -0.909 18.097 19.000 0.010 0.000 0.818 86 A HN 0.325 nan 8.150 nan 0.000 0.445 87 A N -0.596 122.237 122.820 0.021 0.000 1.897 87 A HA 0.084 4.383 4.320 -0.035 0.000 0.215 87 A C 2.147 179.764 177.584 0.056 0.000 1.181 87 A CA 1.287 53.336 52.037 0.019 0.000 0.620 87 A CB -0.513 18.483 19.000 -0.008 0.000 0.821 87 A HN 0.448 nan 8.150 nan 0.000 0.443 88 L N -0.712 120.571 121.223 0.101 0.000 2.141 88 L HA -0.136 4.183 4.340 -0.035 0.000 0.209 88 L C 2.890 179.933 176.870 0.289 0.000 1.094 88 L CA 1.305 56.271 54.840 0.209 0.000 0.763 88 L CB -0.332 41.892 42.059 0.275 0.000 0.908 88 L HN 0.489 nan 8.230 nan 0.000 0.437 89 S N -0.120 115.684 115.700 0.174 0.000 2.359 89 S HA -0.286 4.163 4.470 -0.035 0.000 0.224 89 S C 1.950 176.609 174.600 0.099 0.000 1.035 89 S CA 1.942 60.238 58.200 0.160 0.000 1.018 89 S CB -0.113 63.178 63.200 0.152 0.000 0.876 89 S HN 0.518 nan 8.310 nan 0.000 0.448 90 E N 0.079 120.304 120.200 0.042 0.000 2.038 90 E HA -0.206 4.123 4.350 -0.035 0.000 0.195 90 E C 2.141 178.700 176.600 -0.068 0.000 1.000 90 E CA 1.554 57.935 56.400 -0.033 0.000 0.803 90 E CB -0.429 29.262 29.700 -0.014 0.000 0.750 90 E HN 0.484 nan 8.360 nan 0.000 0.448 91 L N 0.594 121.794 121.223 -0.039 0.000 2.013 91 L HA -0.222 4.097 4.340 -0.035 0.000 0.212 91 L C 2.088 178.851 176.870 -0.178 0.000 1.073 91 L CA 2.365 57.130 54.840 -0.124 0.000 0.753 91 L CB -0.556 41.408 42.059 -0.159 0.000 0.890 91 L HN 0.249 nan 8.230 nan 0.000 0.432 92 H N -2.194 116.882 119.070 0.010 0.000 2.389 92 H HA -0.134 4.402 4.556 -0.033 0.000 0.299 92 H C 2.342 177.671 175.328 0.001 0.000 1.081 92 H CA 1.682 57.794 56.048 0.106 0.000 1.345 92 H CB -0.623 29.342 29.762 0.338 0.000 1.393 92 H HN 0.568 nan 8.280 nan 0.000 0.520 93 C N 0.586 119.775 119.300 -0.184 0.000 2.541 93 C HA -0.110 4.329 4.460 -0.035 0.000 0.282 93 C C 2.304 177.034 174.990 -0.434 0.000 1.263 93 C CA 1.208 59.849 59.018 -0.629 0.000 1.709 93 C CB -0.513 26.526 27.740 -1.168 0.000 2.097 93 C HN 0.532 nan 8.230 nan 0.000 0.480 94 D N 0.105 120.297 120.400 -0.348 0.000 2.097 94 D HA -0.099 4.521 4.640 -0.035 0.000 0.197 94 D C 2.246 178.277 176.300 -0.449 0.000 0.984 94 D CA 1.212 55.031 54.000 -0.301 0.000 0.826 94 D CB -0.454 40.251 40.800 -0.159 0.000 0.973 94 D HN 0.596 nan 8.370 nan 0.000 0.460 95 K N 0.095 120.285 120.400 -0.350 0.000 2.128 95 K HA 0.093 4.393 4.320 -0.035 0.000 0.202 95 K C 2.049 178.481 176.600 -0.279 0.000 1.050 95 K CA 0.236 56.368 56.287 -0.258 0.000 0.966 95 K CB 0.271 32.689 32.500 -0.137 0.000 0.759 95 K HN 0.094 nan 8.250 nan 0.000 0.454 96 L N -0.585 120.486 121.223 -0.253 0.000 2.408 96 L HA 0.080 4.399 4.340 -0.035 0.000 0.215 96 L C -0.078 176.906 176.870 0.191 0.000 1.081 96 L CA 0.078 54.911 54.840 -0.011 0.000 0.840 96 L CB -0.133 41.915 42.059 -0.019 0.000 1.002 96 L HN 0.296 nan 8.230 nan 0.000 0.468 97 H N -0.563 118.610 119.070 0.170 0.000 2.756 97 H HA -0.099 4.435 4.556 -0.038 0.000 0.315 97 H C -0.288 175.227 175.328 0.310 0.000 1.210 97 H CA 0.058 56.235 56.048 0.214 0.000 1.150 97 H CB -2.086 27.777 29.762 0.168 0.000 1.463 97 H HN 0.065 nan 8.280 nan 0.000 0.427 98 V N 1.353 121.435 119.914 0.280 0.000 2.461 98 V HA 0.025 4.124 4.120 -0.035 0.000 0.275 98 V C 1.189 177.273 176.094 -0.017 0.000 1.047 98 V CA -0.337 61.949 62.300 -0.024 0.000 0.955 98 V CB 1.838 33.552 31.823 -0.182 0.000 0.988 98 V HN 0.330 nan 8.190 nan 0.000 0.471 99 D N 6.739 127.089 120.400 -0.083 0.000 2.458 99 D HA 0.069 4.688 4.640 -0.035 0.000 0.243 99 D C -1.591 174.342 176.300 -0.612 0.000 1.146 99 D CA -1.250 52.624 54.000 -0.210 0.000 0.877 99 D CB 2.045 42.780 40.800 -0.109 0.000 1.176 99 D HN 0.261 nan 8.370 nan 0.000 0.461 100 P HA -0.130 nan 4.420 nan 0.000 0.221 100 P C 1.065 177.997 177.300 -0.614 0.000 1.145 100 P CA 0.561 63.073 63.100 -0.981 0.000 0.795 100 P CB 0.267 31.588 31.700 -0.632 0.000 0.775 101 E N -0.130 119.841 120.200 -0.381 0.000 2.160 101 E HA -0.186 4.144 4.350 -0.035 0.000 0.195 101 E C 1.499 177.978 176.600 -0.202 0.000 0.991 101 E CA 0.893 57.164 56.400 -0.215 0.000 0.810 101 E CB -0.471 29.143 29.700 -0.143 0.000 0.742 101 E HN 0.282 nan 8.360 nan 0.000 0.466 102 N N 0.031 118.551 118.700 -0.300 0.000 2.309 102 N HA -0.126 4.593 4.740 -0.035 0.000 0.182 102 N C 1.626 177.072 175.510 -0.108 0.000 1.018 102 N CA 0.672 53.605 53.050 -0.195 0.000 0.876 102 N CB -0.317 38.063 38.487 -0.178 0.000 0.972 102 N HN 0.170 nan 8.380 nan 0.000 0.434 103 F N 1.488 121.391 119.950 -0.079 0.000 2.186 103 F HA -0.005 4.509 4.527 -0.022 0.000 0.299 103 F C 2.555 178.333 175.800 -0.036 0.000 1.090 103 F CA 0.465 58.417 58.000 -0.080 0.000 1.307 103 F CB -0.863 38.047 39.000 -0.151 0.000 1.019 103 F HN 0.000 nan 8.300 nan 0.000 0.489 104 R N 0.697 121.261 120.500 0.107 0.000 2.092 104 R HA -0.107 4.212 4.340 -0.035 0.000 0.231 104 R C 2.138 178.463 176.300 0.041 0.000 1.119 104 R CA 1.054 57.192 56.100 0.064 0.000 0.970 104 R CB -0.399 29.912 30.300 0.018 0.000 0.864 104 R HN 0.293 nan 8.270 nan 0.000 0.440 105 L N 0.458 121.666 121.223 -0.024 0.000 1.994 105 L HA -0.216 4.104 4.340 -0.035 0.000 0.208 105 L C 2.454 179.331 176.870 0.012 0.000 1.071 105 L CA 0.924 55.700 54.840 -0.107 0.000 0.745 105 L CB -0.601 41.252 42.059 -0.344 0.000 0.892 105 L HN 0.292 nan 8.230 nan 0.000 0.431 106 L N 0.410 121.677 121.223 0.074 0.000 2.046 106 L HA -0.091 4.228 4.340 -0.035 0.000 0.208 106 L C 2.365 179.316 176.870 0.135 0.000 1.077 106 L CA 2.171 57.092 54.840 0.136 0.000 0.747 106 L CB -1.250 40.932 42.059 0.205 0.000 0.896 106 L HN 0.160 nan 8.230 nan 0.000 0.432 107 G N -0.637 108.269 108.800 0.176 0.000 2.476 107 G HA2 -0.352 3.587 3.960 -0.035 0.000 0.218 107 G HA3 -0.352 3.587 3.960 -0.035 0.000 0.218 107 G C 1.468 176.428 174.900 0.100 0.000 1.164 107 G CA 0.948 46.152 45.100 0.173 0.000 0.768 107 G HN 0.467 nan 8.290 nan 0.000 0.560 108 N N 0.281 119.040 118.700 0.099 0.000 2.120 108 N HA -0.090 4.629 4.740 -0.035 0.000 0.188 108 N C 2.342 177.902 175.510 0.084 0.000 1.024 108 N CA 1.054 54.161 53.050 0.095 0.000 0.852 108 N CB -0.596 37.949 38.487 0.097 0.000 1.003 108 N HN 0.192 nan 8.380 nan 0.000 0.424 109 V N 1.400 121.372 119.914 0.095 0.000 2.332 109 V HA -0.193 3.906 4.120 -0.035 0.000 0.248 109 V C 2.340 178.440 176.094 0.010 0.000 1.055 109 V CA 1.137 63.484 62.300 0.080 0.000 1.038 109 V CB -0.547 31.345 31.823 0.116 0.000 0.651 109 V HN 0.227 nan 8.190 nan 0.000 0.450 110 L N -0.032 121.178 121.223 -0.023 0.000 2.046 110 L HA -0.097 4.222 4.340 -0.035 0.000 0.208 110 L C 2.337 179.137 176.870 -0.116 0.000 1.077 110 L CA 1.827 56.603 54.840 -0.107 0.000 0.747 110 L CB -0.580 41.336 42.059 -0.238 0.000 0.896 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.041 118.844 119.914 -0.048 0.000 2.343 111 V HA -0.270 3.829 4.120 -0.035 0.000 0.247 111 V C 2.535 178.551 176.094 -0.129 0.000 1.051 111 V CA 1.631 63.907 62.300 -0.040 0.000 1.036 111 V CB -0.450 31.452 31.823 0.132 0.000 0.654 111 V HN 0.369 nan 8.190 nan 0.000 0.451 112 V N -0.426 119.458 119.914 -0.051 0.000 2.407 112 V HA -0.207 3.893 4.120 -0.035 0.000 0.248 112 V C 2.384 178.415 176.094 -0.106 0.000 1.055 112 V CA 1.809 64.079 62.300 -0.051 0.000 1.049 112 V CB -0.328 31.494 31.823 -0.001 0.000 0.662 112 V HN 0.413 nan 8.190 nan 0.000 0.455 113 V N -0.234 119.621 119.914 -0.098 0.000 2.307 113 V HA -0.242 3.857 4.120 -0.035 0.000 0.245 113 V C 2.327 178.371 176.094 -0.084 0.000 1.045 113 V CA 1.866 64.131 62.300 -0.057 0.000 1.024 113 V CB -0.543 31.256 31.823 -0.039 0.000 0.651 113 V HN 0.433 nan 8.190 nan 0.000 0.449 114 L N 0.283 121.349 121.223 -0.261 0.000 2.013 114 L HA -0.251 4.068 4.340 -0.035 0.000 0.212 114 L C 2.774 179.321 176.870 -0.538 0.000 1.073 114 L CA 1.856 56.450 54.840 -0.409 0.000 0.753 114 L CB -0.917 40.676 42.059 -0.776 0.000 0.890 114 L HN 0.380 nan 8.230 nan 0.000 0.432 115 A N -0.230 122.148 122.820 -0.737 0.000 1.908 115 A HA -0.270 4.029 4.320 -0.035 0.000 0.218 115 A C 2.452 179.963 177.584 -0.123 0.000 1.181 115 A CA 1.975 53.796 52.037 -0.361 0.000 0.627 115 A CB -0.630 18.301 19.000 -0.116 0.000 0.818 115 A HN 0.348 nan 8.150 nan 0.000 0.445 116 R N -1.459 118.958 120.500 -0.138 0.000 2.081 116 R HA -0.147 4.172 4.340 -0.035 0.000 0.235 116 R C 2.112 178.266 176.300 -0.244 0.000 1.131 116 R CA 1.597 57.600 56.100 -0.162 0.000 0.960 116 R CB -0.374 29.815 30.300 -0.185 0.000 0.856 116 R HN 0.732 nan 8.270 nan 0.000 0.436 117 H N -1.670 117.224 119.070 -0.294 0.000 2.428 117 H HA -0.074 4.461 4.556 -0.036 0.000 0.296 117 H C 1.268 176.230 175.328 -0.610 0.000 1.062 117 H CA 1.325 57.075 56.048 -0.497 0.000 1.350 117 H CB 0.195 29.534 29.762 -0.706 0.000 1.403 117 H HN 0.240 nan 8.280 nan 0.000 0.533 118 F N -0.267 119.675 119.950 -0.014 0.000 2.720 118 F HA 0.198 4.703 4.527 -0.036 0.000 0.301 118 F C 1.916 177.745 175.800 0.048 0.000 1.103 118 F CA 0.337 58.350 58.000 0.022 0.000 1.291 118 F CB 0.570 39.600 39.000 0.049 0.000 1.086 118 F HN 0.198 nan 8.300 nan 0.000 0.592 119 G N 1.435 110.326 108.800 0.152 0.000 2.651 119 G HA2 -0.436 3.503 3.960 -0.035 0.000 0.315 119 G HA3 -0.436 3.503 3.960 -0.035 0.000 0.315 119 G C 1.126 176.129 174.900 0.172 0.000 1.258 119 G CA 0.791 45.960 45.100 0.114 0.000 1.002 119 G HN 0.311 nan 8.290 nan 0.000 0.551 120 K N 0.826 121.299 120.400 0.121 0.000 2.280 120 K HA 0.002 4.301 4.320 -0.035 0.000 0.202 120 K C 1.904 178.575 176.600 0.118 0.000 1.047 120 K CA 1.277 57.627 56.287 0.105 0.000 0.942 120 K CB -0.136 32.404 32.500 0.067 0.000 0.739 120 K HN 0.424 nan 8.250 nan 0.000 0.457 121 D N 0.185 120.679 120.400 0.156 0.000 2.263 121 D HA -0.134 4.485 4.640 -0.035 0.000 0.208 121 D C 0.009 176.403 176.300 0.157 0.000 0.971 121 D CA 0.777 54.864 54.000 0.146 0.000 0.867 121 D CB -0.030 40.880 40.800 0.183 0.000 0.929 121 D HN 0.071 nan 8.370 nan 0.000 0.492 122 F N 2.400 122.390 119.950 0.068 0.000 2.573 122 F HA 0.114 4.618 4.527 -0.038 0.000 0.349 122 F C 0.743 176.566 175.800 0.039 0.000 1.213 122 F CA -0.766 57.257 58.000 0.038 0.000 1.300 122 F CB -0.435 38.607 39.000 0.070 0.000 1.661 122 F HN -0.285 nan 8.300 nan 0.000 0.616 123 T N 1.863 116.328 114.554 -0.148 0.000 2.802 123 T HA 0.159 4.488 4.350 -0.035 0.000 0.305 123 T C -1.558 173.034 174.700 -0.180 0.000 1.053 123 T CA -1.324 60.710 62.100 -0.109 0.000 1.058 123 T CB 0.999 69.818 68.868 -0.081 0.000 0.988 123 T HN 0.202 nan 8.240 nan 0.000 0.539 124 P HA -0.080 nan 4.420 nan 0.000 0.216 124 P C 1.270 178.511 177.300 -0.098 0.000 1.150 124 P CA 1.103 64.160 63.100 -0.072 0.000 0.843 124 P CB 0.042 31.726 31.700 -0.027 0.000 0.787 125 E N -0.995 119.149 120.200 -0.094 0.000 2.072 125 E HA -0.125 4.204 4.350 -0.035 0.000 0.191 125 E C 1.840 178.370 176.600 -0.117 0.000 0.985 125 E CA 0.669 57.020 56.400 -0.083 0.000 0.801 125 E CB -1.160 28.504 29.700 -0.061 0.000 0.750 125 E HN 0.095 nan 8.360 nan 0.000 0.452 126 L N 0.974 122.084 121.223 -0.189 0.000 2.056 126 L HA -0.171 4.148 4.340 -0.035 0.000 0.207 126 L C 2.332 179.024 176.870 -0.296 0.000 1.078 126 L CA 1.869 56.574 54.840 -0.225 0.000 0.749 126 L CB -0.620 41.267 42.059 -0.286 0.000 0.901 126 L HN 0.158 nan 8.230 nan 0.000 0.433 127 Q N -0.707 118.748 119.800 -0.575 0.000 2.096 127 Q HA -0.235 4.084 4.340 -0.035 0.000 0.204 127 Q C 2.107 178.102 176.000 -0.008 0.000 0.982 127 Q CA 2.034 57.643 55.803 -0.323 0.000 0.850 127 Q CB -0.240 28.395 28.738 -0.172 0.000 0.901 127 Q HN 0.597 nan 8.270 nan 0.000 0.422 128 A N 0.125 122.918 122.820 -0.045 0.000 1.908 128 A HA -0.199 4.100 4.320 -0.035 0.000 0.218 128 A C 2.264 179.847 177.584 -0.002 0.000 1.181 128 A CA 1.902 53.935 52.037 -0.006 0.000 0.627 128 A CB -0.726 18.261 19.000 -0.023 0.000 0.818 128 A HN 0.475 nan 8.150 nan 0.000 0.445 129 S N -1.540 114.143 115.700 -0.029 0.000 2.368 129 S HA -0.132 4.317 4.470 -0.035 0.000 0.224 129 S C 1.808 176.349 174.600 -0.098 0.000 1.029 129 S CA 1.411 59.563 58.200 -0.078 0.000 0.988 129 S CB -0.577 62.548 63.200 -0.124 0.000 0.838 129 S HN 0.645 nan 8.310 nan 0.000 0.462 130 Y N 2.350 122.660 120.300 0.016 0.000 2.274 130 Y HA -0.130 4.397 4.550 -0.038 0.000 0.290 130 Y C 2.768 178.727 175.900 0.097 0.000 1.145 130 Y CA 1.069 59.228 58.100 0.099 0.000 1.203 130 Y CB -0.249 38.356 38.460 0.241 0.000 0.984 130 Y HN 0.212 nan 8.280 nan 0.000 0.533 131 Q N 0.514 120.429 119.800 0.191 0.000 2.084 131 Q HA -0.189 4.130 4.340 -0.035 0.000 0.202 131 Q C 2.031 178.074 176.000 0.072 0.000 0.978 131 Q CA 1.429 57.310 55.803 0.131 0.000 0.844 131 Q CB -0.354 28.444 28.738 0.099 0.000 0.898 131 Q HN 0.524 nan 8.270 nan 0.000 0.426 132 K N 0.132 120.548 120.400 0.026 0.000 2.032 132 K HA -0.118 4.181 4.320 -0.035 0.000 0.209 132 K C 2.261 178.850 176.600 -0.019 0.000 1.048 132 K CA 1.555 57.836 56.287 -0.009 0.000 0.927 132 K CB -0.294 32.182 32.500 -0.040 0.000 0.712 132 K HN -0.009 nan 8.250 nan 0.000 0.441 133 V N 1.186 121.074 119.914 -0.043 0.000 2.255 133 V HA -0.238 3.861 4.120 -0.035 0.000 0.247 133 V C 2.331 178.458 176.094 0.054 0.000 1.051 133 V CA 1.572 63.847 62.300 -0.041 0.000 1.018 133 V CB -0.439 31.307 31.823 -0.129 0.000 0.641 133 V HN 0.116 nan 8.190 nan 0.000 0.445 134 V N 0.144 120.145 119.914 0.145 0.000 2.282 134 V HA -0.316 3.783 4.120 -0.035 0.000 0.249 134 V C 2.680 178.832 176.094 0.096 0.000 1.057 134 V CA 2.323 64.749 62.300 0.211 0.000 1.032 134 V CB -0.954 31.001 31.823 0.221 0.000 0.645 134 V HN 0.585 nan 8.190 nan 0.000 0.447 135 A N -0.149 122.703 122.820 0.054 0.000 1.930 135 A HA -0.038 4.261 4.320 -0.035 0.000 0.217 135 A C 2.389 179.956 177.584 -0.028 0.000 1.175 135 A CA 1.751 53.798 52.037 0.018 0.000 0.627 135 A CB -1.108 17.904 19.000 0.019 0.000 0.815 135 A HN 0.544 nan 8.150 nan 0.000 0.443 136 G N -0.387 108.388 108.800 -0.042 0.000 2.421 136 G HA2 -0.129 3.810 3.960 -0.035 0.000 0.216 136 G HA3 -0.129 3.810 3.960 -0.035 0.000 0.216 136 G C 1.517 176.317 174.900 -0.166 0.000 1.171 136 G CA 1.302 46.356 45.100 -0.078 0.000 0.775 136 G HN 0.305 nan 8.290 nan 0.000 0.543 137 V N 1.637 121.407 119.914 -0.240 0.000 2.295 137 V HA -0.136 3.963 4.120 -0.035 0.000 0.246 137 V C 3.357 179.125 176.094 -0.544 0.000 1.049 137 V CA 2.054 64.009 62.300 -0.575 0.000 1.024 137 V CB -0.995 30.386 31.823 -0.736 0.000 0.648 137 V HN 0.479 nan 8.190 nan 0.000 0.447 138 A N 0.530 123.185 122.820 -0.275 0.000 1.917 138 A HA -0.272 4.027 4.320 -0.035 0.000 0.219 138 A C 2.056 179.578 177.584 -0.103 0.000 1.182 138 A CA 2.257 54.209 52.037 -0.143 0.000 0.633 138 A CB -0.736 18.278 19.000 0.023 0.000 0.819 138 A HN 0.608 nan 8.150 nan 0.000 0.448 139 N N 0.283 118.930 118.700 -0.089 0.000 2.166 139 N HA -0.080 4.639 4.740 -0.035 0.000 0.186 139 N C 1.819 177.307 175.510 -0.037 0.000 1.019 139 N CA 1.520 54.548 53.050 -0.036 0.000 0.856 139 N CB -0.561 37.915 38.487 -0.019 0.000 0.993 139 N HN 0.492 nan 8.380 nan 0.000 0.426 140 A N 0.715 123.452 122.820 -0.138 0.000 1.968 140 A HA 0.034 4.333 4.320 -0.035 0.000 0.217 140 A C 2.251 179.771 177.584 -0.106 0.000 1.169 140 A CA 0.696 52.666 52.037 -0.112 0.000 0.638 140 A CB -0.480 18.438 19.000 -0.136 0.000 0.812 140 A HN 0.201 nan 8.150 nan 0.000 0.446 141 L N -1.148 119.888 121.223 -0.311 0.000 2.395 141 L HA -0.006 4.313 4.340 -0.035 0.000 0.218 141 L C 2.666 179.535 176.870 -0.002 0.000 1.130 141 L CA 0.658 55.276 54.840 -0.370 0.000 0.826 141 L CB -0.157 41.258 42.059 -1.074 0.000 0.941 141 L HN 0.411 nan 8.230 nan 0.000 0.451 142 A N -1.331 121.555 122.820 0.110 0.000 2.178 142 A HA -0.161 4.138 4.320 -0.035 0.000 0.211 142 A C 1.936 179.719 177.584 0.331 0.000 1.157 142 A CA 0.536 52.711 52.037 0.230 0.000 0.780 142 A CB -0.600 18.439 19.000 0.064 0.000 0.828 142 A HN 0.444 nan 8.150 nan 0.000 0.476 143 H N 0.758 119.925 119.070 0.162 0.000 2.422 143 H HA -0.003 4.531 4.556 -0.036 0.000 0.298 143 H C 1.009 176.423 175.328 0.143 0.000 1.098 143 H CA 1.872 57.991 56.048 0.118 0.000 1.315 143 H CB 0.101 29.901 29.762 0.063 0.000 1.382 143 H HN 0.318 nan 8.280 nan 0.000 0.523 144 K N 0.069 120.582 120.400 0.187 0.000 2.577 144 K HA 0.063 4.362 4.320 -0.035 0.000 0.210 144 K C -0.819 175.788 176.600 0.013 0.000 1.048 144 K CA -0.212 56.109 56.287 0.056 0.000 1.188 144 K CB 0.353 32.891 32.500 0.063 0.000 0.910 144 K HN 0.300 nan 8.250 nan 0.000 0.483 145 Y N 0.000 120.305 120.300 0.009 0.000 2.660 145 Y HA 0.000 4.540 4.550 -0.016 0.000 0.201 145 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 145 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758