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 3gqr_1_D DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.773 175.800 -0.045 0.000 0.967 2 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 2 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 3 L N 2.783 124.006 121.223 0.001 0.000 2.409 3 L HA 0.439 5.094 4.340 0.526 0.000 0.272 3 L C -0.048 176.785 176.870 -0.062 0.000 0.980 3 L CA -0.015 54.769 54.840 -0.093 0.000 0.826 3 L CB 1.485 43.548 42.059 0.007 0.000 1.268 3 L HN 0.375 nan 8.230 nan 0.000 0.407 4 T N 0.825 115.323 114.554 -0.092 0.000 2.900 4 T HA 0.311 4.976 4.350 0.526 0.000 0.307 4 T C 1.416 176.082 174.700 -0.057 0.000 1.065 4 T CA 0.159 62.220 62.100 -0.066 0.000 1.105 4 T CB 1.051 69.875 68.868 -0.073 0.000 0.979 4 T HN 0.681 nan 8.240 nan 0.000 0.544 5 A N 1.699 124.494 122.820 -0.041 0.000 2.024 5 A HA -0.098 4.537 4.320 0.526 0.000 0.220 5 A C 2.152 179.710 177.584 -0.043 0.000 1.164 5 A CA 1.757 53.773 52.037 -0.035 0.000 0.643 5 A CB -0.870 18.116 19.000 -0.024 0.000 0.806 5 A HN 0.994 nan 8.150 nan 0.000 0.451 6 E N 0.038 120.209 120.200 -0.049 0.000 2.028 6 E HA -0.203 4.463 4.350 0.526 0.000 0.191 6 E C 1.930 178.487 176.600 -0.072 0.000 0.988 6 E CA 1.419 57.787 56.400 -0.053 0.000 0.799 6 E CB -0.303 29.365 29.700 -0.053 0.000 0.755 6 E HN 0.760 nan 8.360 nan 0.000 0.447 7 E N 1.432 121.577 120.200 -0.092 0.000 2.051 7 E HA -0.145 4.520 4.350 0.526 0.000 0.192 7 E C 2.031 178.547 176.600 -0.140 0.000 0.991 7 E CA 0.835 57.158 56.400 -0.128 0.000 0.799 7 E CB -0.029 29.583 29.700 -0.148 0.000 0.748 7 E HN 0.100 nan 8.360 nan 0.000 0.449 8 K N 0.171 120.507 120.400 -0.106 0.000 2.127 8 K HA -0.170 4.466 4.320 0.526 0.000 0.208 8 K C 2.195 178.750 176.600 -0.074 0.000 1.047 8 K CA 1.290 57.523 56.287 -0.090 0.000 0.927 8 K CB -0.343 32.127 32.500 -0.050 0.000 0.716 8 K HN 0.233 nan 8.250 nan 0.000 0.450 9 G N 1.136 109.902 108.800 -0.058 0.000 2.394 9 G HA2 -0.169 4.107 3.960 0.526 0.000 0.214 9 G HA3 -0.169 4.107 3.960 0.526 0.000 0.214 9 G C 1.538 176.417 174.900 -0.035 0.000 1.176 9 G CA 0.172 45.252 45.100 -0.033 0.000 0.786 9 G HN 0.094 nan 8.290 nan 0.000 0.533 10 L N 0.388 121.572 121.223 -0.065 0.000 2.083 10 L HA -0.103 4.553 4.340 0.526 0.000 0.209 10 L C 2.953 179.779 176.870 -0.073 0.000 1.083 10 L CA 0.530 55.333 54.840 -0.061 0.000 0.752 10 L CB -0.595 41.409 42.059 -0.091 0.000 0.899 10 L HN 0.092 nan 8.230 nan 0.000 0.433 11 V N 0.213 119.993 119.914 -0.224 0.000 2.244 11 V HA -0.237 4.198 4.120 0.526 0.000 0.244 11 V C 2.181 178.262 176.094 -0.022 0.000 1.042 11 V CA 1.974 64.005 62.300 -0.447 0.000 1.006 11 V CB -0.642 30.798 31.823 -0.637 0.000 0.641 11 V HN 0.494 nan 8.190 nan 0.000 0.446 12 N N 0.990 119.696 118.700 0.009 0.000 2.244 12 N HA -0.094 4.961 4.740 0.526 0.000 0.183 12 N C 1.876 177.488 175.510 0.170 0.000 1.016 12 N CA 1.452 54.587 53.050 0.141 0.000 0.866 12 N CB -0.776 37.759 38.487 0.080 0.000 0.980 12 N HN 0.520 nan 8.380 nan 0.000 0.430 13 G N 1.670 110.533 108.800 0.104 0.000 2.491 13 G HA2 -0.225 4.051 3.960 0.526 0.000 0.218 13 G HA3 -0.225 4.051 3.960 0.526 0.000 0.218 13 G C 1.620 176.593 174.900 0.123 0.000 1.180 13 G CA 0.593 45.750 45.100 0.096 0.000 0.774 13 G HN 0.300 nan 8.290 nan 0.000 0.562 14 L N -1.181 120.137 121.223 0.157 0.000 2.095 14 L HA 0.170 4.825 4.340 0.526 0.000 0.204 14 L C 2.556 179.537 176.870 0.185 0.000 1.080 14 L CA 0.961 55.841 54.840 0.067 0.000 0.759 14 L CB -0.243 41.870 42.059 0.091 0.000 0.914 14 L HN 0.455 nan 8.230 nan 0.000 0.439 15 W N 0.596 122.004 121.300 0.181 0.000 2.335 15 W HA -0.214 4.752 4.660 0.509 0.000 0.311 15 W C 2.006 178.602 176.519 0.129 0.000 1.213 15 W CA 1.331 58.785 57.345 0.182 0.000 1.274 15 W CB -0.376 29.220 29.460 0.226 0.000 1.148 15 W HN 0.386 nan 8.180 nan 0.000 0.498 16 G N 0.330 109.269 108.800 0.232 0.000 2.549 16 G HA2 -0.289 3.986 3.960 0.526 0.000 0.222 16 G HA3 -0.289 3.986 3.960 0.526 0.000 0.222 16 G C 1.503 176.444 174.900 0.068 0.000 1.100 16 G CA 0.802 45.970 45.100 0.113 0.000 0.739 16 G HN 0.235 nan 8.290 nan 0.000 0.577 17 K N -0.406 120.063 120.400 0.115 0.000 2.353 17 K HA 0.192 4.827 4.320 0.526 0.000 0.195 17 K C 0.300 177.002 176.600 0.170 0.000 1.031 17 K CA -0.250 56.147 56.287 0.182 0.000 1.079 17 K CB 0.805 33.528 32.500 0.371 0.000 0.857 17 K HN 0.134 nan 8.250 nan 0.000 0.535 18 V N 3.351 123.290 119.914 0.042 0.000 2.529 18 V HA -0.050 4.386 4.120 0.526 0.000 0.292 18 V C 0.507 176.466 176.094 -0.225 0.000 1.028 18 V CA -0.263 61.960 62.300 -0.128 0.000 1.074 18 V CB 0.454 31.927 31.823 -0.582 0.000 0.958 18 V HN 0.249 nan 8.190 nan 0.000 0.481 19 N N 4.710 123.277 118.700 -0.221 0.000 2.406 19 N HA -0.015 5.040 4.740 0.526 0.000 0.274 19 N C 0.725 176.101 175.510 -0.224 0.000 1.249 19 N CA 0.335 53.260 53.050 -0.208 0.000 0.951 19 N CB 1.400 39.755 38.487 -0.220 0.000 1.241 19 N HN 0.516 nan 8.380 nan 0.000 0.485 20 V N 3.291 123.087 119.914 -0.197 0.000 2.970 20 V HA -0.120 4.315 4.120 0.526 0.000 0.260 20 V C 1.072 177.096 176.094 -0.117 0.000 1.100 20 V CA 1.336 63.526 62.300 -0.184 0.000 1.122 20 V CB -0.132 31.600 31.823 -0.151 0.000 0.721 20 V HN 0.539 nan 8.190 nan 0.000 0.483 21 D N 0.236 120.572 120.400 -0.106 0.000 2.317 21 D HA -0.074 4.882 4.640 0.526 0.000 0.211 21 D C 1.785 178.034 176.300 -0.086 0.000 0.966 21 D CA 1.358 55.311 54.000 -0.079 0.000 0.876 21 D CB 0.278 41.036 40.800 -0.071 0.000 0.927 21 D HN 0.871 nan 8.370 nan 0.000 0.519 22 E N -1.334 118.792 120.200 -0.122 0.000 2.712 22 E HA 0.079 4.745 4.350 0.526 0.000 0.221 22 E C 1.121 177.627 176.600 -0.156 0.000 0.943 22 E CA 0.016 56.341 56.400 -0.125 0.000 1.259 22 E CB 0.077 29.699 29.700 -0.130 0.000 1.167 22 E HN -0.135 nan 8.360 nan 0.000 0.569 23 V N 1.018 120.821 119.914 -0.185 0.000 2.407 23 V HA -0.024 4.411 4.120 0.526 0.000 0.245 23 V C 2.336 178.367 176.094 -0.106 0.000 1.041 23 V CA 2.159 64.346 62.300 -0.189 0.000 1.040 23 V CB -0.356 31.322 31.823 -0.241 0.000 0.671 23 V HN 0.536 nan 8.190 nan 0.000 0.455 24 G N 0.116 108.874 108.800 -0.070 0.000 2.418 24 G HA2 -0.169 4.107 3.960 0.526 0.000 0.217 24 G HA3 -0.169 4.107 3.960 0.526 0.000 0.217 24 G C 1.594 176.484 174.900 -0.017 0.000 1.158 24 G CA 0.943 46.034 45.100 -0.015 0.000 0.771 24 G HN 0.582 nan 8.290 nan 0.000 0.545 25 G N 0.229 109.011 108.800 -0.029 0.000 2.448 25 G HA2 -0.037 4.238 3.960 0.526 0.000 0.218 25 G HA3 -0.037 4.238 3.960 0.526 0.000 0.218 25 G C 1.579 176.462 174.900 -0.029 0.000 1.135 25 G CA 1.156 46.246 45.100 -0.018 0.000 0.784 25 G HN 0.495 nan 8.290 nan 0.000 0.543 26 E N 0.924 121.097 120.200 -0.046 0.000 2.107 26 E HA 0.135 4.800 4.350 0.526 0.000 0.191 26 E C 2.633 179.203 176.600 -0.049 0.000 0.982 26 E CA 1.232 57.604 56.400 -0.047 0.000 0.809 26 E CB -0.391 29.283 29.700 -0.044 0.000 0.756 26 E HN 0.239 nan 8.360 nan 0.000 0.459 27 A N 0.274 123.068 122.820 -0.044 0.000 1.898 27 A HA -0.094 4.542 4.320 0.526 0.000 0.216 27 A C 2.210 179.783 177.584 -0.019 0.000 1.181 27 A CA 1.338 53.355 52.037 -0.033 0.000 0.620 27 A CB -0.724 18.255 19.000 -0.035 0.000 0.819 27 A HN 0.360 nan 8.150 nan 0.000 0.442 28 L N -0.412 120.801 121.223 -0.017 0.000 2.072 28 L HA 0.045 4.700 4.340 0.526 0.000 0.205 28 L C 2.576 179.398 176.870 -0.080 0.000 1.079 28 L CA 1.656 56.473 54.840 -0.039 0.000 0.752 28 L CB -0.641 41.407 42.059 -0.018 0.000 0.906 28 L HN 0.371 nan 8.230 nan 0.000 0.436 29 G N -0.772 107.993 108.800 -0.059 0.000 2.446 29 G HA2 -0.289 3.986 3.960 0.526 0.000 0.217 29 G HA3 -0.289 3.986 3.960 0.526 0.000 0.217 29 G C 1.727 176.579 174.900 -0.079 0.000 1.168 29 G CA 0.856 45.918 45.100 -0.063 0.000 0.771 29 G HN 0.321 nan 8.290 nan 0.000 0.551 30 R N -0.509 119.944 120.500 -0.079 0.000 2.115 30 R HA 0.042 4.697 4.340 0.526 0.000 0.230 30 R C 2.508 178.743 176.300 -0.108 0.000 1.111 30 R CA 0.938 56.976 56.100 -0.103 0.000 0.976 30 R CB -0.481 29.756 30.300 -0.104 0.000 0.870 30 R HN 0.385 nan 8.270 nan 0.000 0.445 31 L N 1.069 122.266 121.223 -0.044 0.000 2.081 31 L HA -0.180 4.475 4.340 0.526 0.000 0.212 31 L C 1.775 178.617 176.870 -0.045 0.000 1.080 31 L CA 1.725 56.587 54.840 0.035 0.000 0.754 31 L CB -0.111 41.979 42.059 0.052 0.000 0.893 31 L HN 0.130 nan 8.230 nan 0.000 0.433 32 L N -2.353 118.811 121.223 -0.098 0.000 2.209 32 L HA -0.056 4.600 4.340 0.526 0.000 0.207 32 L C 2.249 179.054 176.870 -0.109 0.000 1.094 32 L CA 0.323 55.102 54.840 -0.101 0.000 0.790 32 L CB -0.471 41.529 42.059 -0.098 0.000 0.932 32 L HN 0.064 nan 8.230 nan 0.000 0.447 33 V N -0.737 119.103 119.914 -0.124 0.000 2.283 33 V HA -0.176 4.259 4.120 0.526 0.000 0.243 33 V C 2.388 178.358 176.094 -0.206 0.000 1.039 33 V CA 1.368 63.590 62.300 -0.129 0.000 1.016 33 V CB -0.194 31.560 31.823 -0.116 0.000 0.650 33 V HN 0.162 nan 8.190 nan 0.000 0.449 34 V N -1.313 118.399 119.914 -0.335 0.000 2.358 34 V HA -0.166 4.270 4.120 0.526 0.000 0.246 34 V C 0.885 176.512 176.094 -0.778 0.000 1.047 34 V CA 1.489 63.419 62.300 -0.617 0.000 1.035 34 V CB -0.691 30.623 31.823 -0.848 0.000 0.658 34 V HN 0.633 nan 8.190 nan 0.000 0.452 35 Y N -0.964 119.172 120.300 -0.274 0.000 2.837 35 Y HA 0.414 5.278 4.550 0.523 0.000 0.356 35 Y C -1.914 173.581 175.900 -0.676 0.000 1.035 35 Y CA -2.980 54.724 58.100 -0.661 0.000 1.165 35 Y CB 0.311 38.124 38.460 -1.078 0.000 1.147 35 Y HN 0.163 nan 8.280 nan 0.000 0.628 36 P HA -0.207 nan 4.420 nan 0.000 0.218 36 P C 1.373 178.730 177.300 0.094 0.000 1.146 36 P CA 1.855 64.961 63.100 0.009 0.000 0.813 36 P CB -0.025 31.741 31.700 0.110 0.000 0.778 37 W N 0.039 121.443 121.300 0.173 0.000 2.425 37 W HA -0.111 4.865 4.660 0.527 0.000 0.277 37 W C 1.610 178.291 176.519 0.270 0.000 1.231 37 W CA 1.600 59.051 57.345 0.176 0.000 1.248 37 W CB -2.410 27.144 29.460 0.158 0.000 1.117 37 W HN -0.077 nan 8.180 nan 0.000 0.568 38 T N -1.430 112.959 114.554 -0.275 0.000 2.977 38 T HA -0.199 4.466 4.350 0.526 0.000 0.271 38 T C 1.545 176.483 174.700 0.396 0.000 1.105 38 T CA 1.623 63.788 62.100 0.108 0.000 1.116 38 T CB -0.563 68.230 68.868 -0.125 0.000 0.878 38 T HN 0.504 nan 8.240 nan 0.000 0.509 39 Q N 0.941 120.878 119.800 0.228 0.000 2.224 39 Q HA -0.053 4.602 4.340 0.526 0.000 0.203 39 Q C 2.557 178.678 176.000 0.202 0.000 0.970 39 Q CA 1.052 56.991 55.803 0.228 0.000 0.865 39 Q CB -0.223 28.587 28.738 0.119 0.000 0.922 39 Q HN 0.722 nan 8.270 nan 0.000 0.445 40 R N -0.212 120.373 120.500 0.141 0.000 2.328 40 R HA -0.090 4.565 4.340 0.526 0.000 0.207 40 R C 0.744 176.922 176.300 -0.204 0.000 1.056 40 R CA 1.012 57.090 56.100 -0.036 0.000 1.016 40 R CB -0.124 30.116 30.300 -0.098 0.000 0.872 40 R HN 0.201 nan 8.270 nan 0.000 0.471 41 F N -0.671 119.201 119.950 -0.131 0.000 2.749 41 F HA 0.258 5.102 4.527 0.527 0.000 0.300 41 F C 0.479 175.813 175.800 -0.777 0.000 1.103 41 F CA 0.109 57.831 58.000 -0.464 0.000 1.342 41 F CB 0.503 39.111 39.000 -0.654 0.000 1.098 41 F HN -0.099 nan 8.300 nan 0.000 0.586 42 F N -0.729 119.145 119.950 -0.127 0.000 2.791 42 F HA 0.215 5.059 4.527 0.527 0.000 0.316 42 F C 1.533 177.207 175.800 -0.210 0.000 1.134 42 F CA -0.478 57.251 58.000 -0.451 0.000 1.222 42 F CB -0.132 38.407 39.000 -0.768 0.000 1.034 42 F HN -0.189 nan 8.300 nan 0.000 0.516 43 E N 0.241 120.464 120.200 0.039 0.000 2.130 43 E HA -0.179 4.487 4.350 0.526 0.000 0.196 43 E C 1.968 178.659 176.600 0.152 0.000 0.998 43 E CA 1.579 58.032 56.400 0.089 0.000 0.806 43 E CB -0.442 29.281 29.700 0.039 0.000 0.738 43 E HN 0.321 nan 8.360 nan 0.000 0.459 44 S N 0.660 116.459 115.700 0.165 0.000 2.461 44 S HA -0.151 4.635 4.470 0.526 0.000 0.246 44 S C 1.657 176.488 174.600 0.384 0.000 1.007 44 S CA 0.957 59.301 58.200 0.240 0.000 0.976 44 S CB -0.527 62.820 63.200 0.245 0.000 0.763 44 S HN 0.282 nan 8.310 nan 0.000 0.508 45 F N 1.572 121.575 119.950 0.089 0.000 2.615 45 F HA 0.256 5.098 4.527 0.524 0.000 0.297 45 F C 2.038 177.871 175.800 0.056 0.000 1.124 45 F CA -0.000 58.049 58.000 0.082 0.000 1.451 45 F CB 0.074 39.141 39.000 0.112 0.000 1.103 45 F HN 0.472 nan 8.300 nan 0.000 0.569 46 G N 0.372 109.309 108.800 0.228 0.000 2.826 46 G HA2 -0.282 3.993 3.960 0.526 0.000 0.233 46 G HA3 -0.282 3.993 3.960 0.526 0.000 0.233 46 G C -0.930 174.037 174.900 0.110 0.000 1.296 46 G CA -0.255 44.922 45.100 0.127 0.000 1.001 46 G HN 0.125 nan 8.290 nan 0.000 0.576 47 D N 1.755 122.205 120.400 0.082 0.000 2.338 47 D HA 0.519 5.474 4.640 0.526 0.000 0.255 47 D C 1.072 177.414 176.300 0.071 0.000 1.237 47 D CA 0.140 54.178 54.000 0.064 0.000 0.883 47 D CB 0.136 40.962 40.800 0.042 0.000 1.087 47 D HN 0.439 nan 8.370 nan 0.000 0.485 48 L N 2.831 124.095 121.223 0.068 0.000 3.358 48 L HA 0.097 4.752 4.340 0.526 0.000 0.301 48 L C 1.595 178.489 176.870 0.041 0.000 1.276 48 L CA -0.171 54.704 54.840 0.060 0.000 1.028 48 L CB 0.320 42.425 42.059 0.078 0.000 1.421 48 L HN 0.310 nan 8.230 nan 0.000 0.604 49 S N -1.112 114.609 115.700 0.036 0.000 2.607 49 S HA 0.069 4.854 4.470 0.526 0.000 0.224 49 S C 0.715 175.327 174.600 0.019 0.000 0.969 49 S CA 0.283 58.500 58.200 0.029 0.000 0.927 49 S CB -0.099 63.117 63.200 0.027 0.000 0.772 49 S HN 0.446 nan 8.310 nan 0.000 0.533 50 S N -1.493 114.215 115.700 0.014 0.000 2.565 50 S HA 0.776 5.562 4.470 0.526 0.000 0.269 50 S C 0.645 175.243 174.600 -0.004 0.000 1.153 50 S CA -0.468 57.734 58.200 0.004 0.000 0.835 50 S CB 0.959 64.161 63.200 0.004 0.000 1.122 50 S HN 0.406 nan 8.310 nan 0.000 0.462 51 A N 1.146 123.957 122.820 -0.014 0.000 1.940 51 A HA -0.092 4.543 4.320 0.526 0.000 0.219 51 A C 1.643 179.214 177.584 -0.022 0.000 1.176 51 A CA 1.999 54.020 52.037 -0.027 0.000 0.631 51 A CB -1.060 17.918 19.000 -0.037 0.000 0.814 51 A HN 0.891 nan 8.150 nan 0.000 0.446 52 D N -0.057 120.334 120.400 -0.015 0.000 2.117 52 D HA -0.043 4.912 4.640 0.526 0.000 0.198 52 D C 2.288 178.585 176.300 -0.006 0.000 0.982 52 D CA 1.376 55.369 54.000 -0.012 0.000 0.828 52 D CB -0.252 40.543 40.800 -0.009 0.000 0.967 52 D HN 0.457 nan 8.370 nan 0.000 0.464 53 A N 1.266 124.087 122.820 0.001 0.000 1.877 53 A HA -0.136 4.499 4.320 0.526 0.000 0.216 53 A C 2.352 179.945 177.584 0.013 0.000 1.186 53 A CA 0.871 52.914 52.037 0.009 0.000 0.620 53 A CB -0.744 18.265 19.000 0.016 0.000 0.822 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 I N -0.673 119.903 120.570 0.010 0.000 2.163 54 I HA -0.277 4.208 4.170 0.526 0.000 0.243 54 I C 2.278 178.395 176.117 -0.000 0.000 1.085 54 I CA 1.254 62.560 61.300 0.010 0.000 1.347 54 I CB -0.300 37.695 38.000 -0.008 0.000 1.044 54 I HN 0.230 nan 8.210 nan 0.000 0.408 55 M N 0.050 119.642 119.600 -0.013 0.000 2.557 55 M HA -0.033 4.762 4.480 0.526 0.000 0.259 55 M C 1.992 178.285 176.300 -0.013 0.000 1.086 55 M CA 1.127 56.415 55.300 -0.020 0.000 1.096 55 M CB -1.179 31.403 32.600 -0.030 0.000 1.424 55 M HN 0.351 nan 8.290 nan 0.000 0.488 56 S N -1.630 114.066 115.700 -0.007 0.000 2.578 56 S HA 0.152 4.937 4.470 0.526 0.000 0.231 56 S C 0.499 175.097 174.600 -0.004 0.000 0.994 56 S CA -0.667 57.529 58.200 -0.007 0.000 0.956 56 S CB -0.022 63.174 63.200 -0.006 0.000 0.870 56 S HN 0.335 nan 8.310 nan 0.000 0.494 57 N N 1.816 120.519 118.700 0.005 0.000 2.497 57 N HA 0.371 5.426 4.740 0.526 0.000 0.271 57 N C 0.997 176.500 175.510 -0.012 0.000 1.142 57 N CA 0.569 53.624 53.050 0.009 0.000 0.965 57 N CB 1.507 40.021 38.487 0.045 0.000 1.077 57 N HN 0.299 nan 8.380 nan 0.000 0.462 58 A N 4.867 127.665 122.820 -0.037 0.000 1.975 58 A HA -0.008 4.627 4.320 0.526 0.000 0.215 58 A C 1.989 179.508 177.584 -0.109 0.000 1.170 58 A CA 0.883 52.886 52.037 -0.057 0.000 0.656 58 A CB -0.070 18.898 19.000 -0.052 0.000 0.821 58 A HN 0.768 nan 8.150 nan 0.000 0.449 59 K N -0.173 120.107 120.400 -0.199 0.000 2.057 59 K HA -0.052 4.584 4.320 0.526 0.000 0.206 59 K C 1.903 178.261 176.600 -0.404 0.000 1.050 59 K CA 1.325 57.334 56.287 -0.464 0.000 0.935 59 K CB -0.332 31.666 32.500 -0.837 0.000 0.715 59 K HN 0.291 nan 8.250 nan 0.000 0.439 60 V N 1.962 121.829 119.914 -0.080 0.000 2.287 60 V HA -0.301 4.135 4.120 0.526 0.000 0.248 60 V C 2.074 178.232 176.094 0.106 0.000 1.053 60 V CA 1.841 64.260 62.300 0.198 0.000 1.027 60 V CB -0.408 31.506 31.823 0.152 0.000 0.646 60 V HN 0.310 nan 8.190 nan 0.000 0.447 61 K N 0.074 120.488 120.400 0.025 0.000 2.103 61 K HA -0.126 4.509 4.320 0.526 0.000 0.207 61 K C 2.171 178.779 176.600 0.014 0.000 1.048 61 K CA 1.597 57.888 56.287 0.007 0.000 0.930 61 K CB -0.366 32.124 32.500 -0.016 0.000 0.716 61 K HN 0.508 nan 8.250 nan 0.000 0.444 62 A N 0.067 122.890 122.820 0.006 0.000 1.984 62 A HA -0.103 4.532 4.320 0.526 0.000 0.214 62 A C 1.850 179.480 177.584 0.077 0.000 1.173 62 A CA 1.073 53.118 52.037 0.013 0.000 0.673 62 A CB -0.480 18.506 19.000 -0.024 0.000 0.830 62 A HN 0.341 nan 8.150 nan 0.000 0.453 63 H N 0.057 119.155 119.070 0.048 0.000 2.357 63 H HA -0.000 4.872 4.556 0.527 0.000 0.301 63 H C 2.126 177.550 175.328 0.161 0.000 1.082 63 H CA 1.834 57.990 56.048 0.180 0.000 1.342 63 H CB -0.555 29.475 29.762 0.446 0.000 1.389 63 H HN 0.309 nan 8.280 nan 0.000 0.511 64 G N 0.758 109.584 108.800 0.043 0.000 2.503 64 G HA2 -0.386 3.889 3.960 0.526 0.000 0.221 64 G HA3 -0.386 3.889 3.960 0.526 0.000 0.221 64 G C 1.723 176.615 174.900 -0.013 0.000 1.131 64 G CA 1.024 46.115 45.100 -0.014 0.000 0.756 64 G HN 0.473 nan 8.290 nan 0.000 0.572 65 K N 0.331 120.729 120.400 -0.003 0.000 2.097 65 K HA -0.077 4.558 4.320 0.526 0.000 0.205 65 K C 2.373 178.990 176.600 0.028 0.000 1.050 65 K CA 0.984 57.277 56.287 0.010 0.000 0.938 65 K CB -0.045 32.457 32.500 0.004 0.000 0.718 65 K HN 0.114 nan 8.250 nan 0.000 0.442 66 K N 0.439 120.839 120.400 -0.000 0.000 2.155 66 K HA -0.054 4.581 4.320 0.526 0.000 0.203 66 K C 2.112 178.726 176.600 0.023 0.000 1.052 66 K CA 0.807 57.102 56.287 0.014 0.000 0.948 66 K CB -0.258 32.257 32.500 0.024 0.000 0.728 66 K HN 0.042 nan 8.250 nan 0.000 0.448 67 V N 1.688 121.583 119.914 -0.033 0.000 2.358 67 V HA -0.207 4.228 4.120 0.526 0.000 0.246 67 V C 2.387 178.680 176.094 0.332 0.000 1.047 67 V CA 1.170 63.528 62.300 0.097 0.000 1.035 67 V CB -0.473 31.394 31.823 0.074 0.000 0.658 67 V HN 0.088 nan 8.190 nan 0.000 0.452 68 L N 0.722 122.116 121.223 0.285 0.000 1.994 68 L HA -0.137 4.519 4.340 0.526 0.000 0.208 68 L C 2.321 179.446 176.870 0.425 0.000 1.071 68 L CA 1.862 56.941 54.840 0.399 0.000 0.745 68 L CB -0.899 41.277 42.059 0.194 0.000 0.892 68 L HN 0.307 nan 8.230 nan 0.000 0.431 69 N N -1.043 117.803 118.700 0.243 0.000 2.184 69 N HA -0.225 4.830 4.740 0.526 0.000 0.190 69 N C 2.051 177.668 175.510 0.178 0.000 1.011 69 N CA 1.534 54.700 53.050 0.193 0.000 0.867 69 N CB -0.448 38.101 38.487 0.104 0.000 0.993 69 N HN 0.395 nan 8.380 nan 0.000 0.433 70 S N -0.582 115.217 115.700 0.166 0.000 2.387 70 S HA 0.052 4.837 4.470 0.526 0.000 0.226 70 S C 1.744 176.394 174.600 0.083 0.000 1.026 70 S CA 0.431 58.668 58.200 0.062 0.000 0.972 70 S CB -0.193 63.036 63.200 0.049 0.000 0.814 70 S HN 0.210 nan 8.310 nan 0.000 0.477 71 F N 1.700 121.783 119.950 0.220 0.000 2.146 71 F HA 0.007 4.855 4.527 0.535 0.000 0.298 71 F C 2.893 178.744 175.800 0.085 0.000 1.096 71 F CA 1.269 59.366 58.000 0.162 0.000 1.275 71 F CB -0.789 38.282 39.000 0.119 0.000 1.008 71 F HN 0.146 nan 8.300 nan 0.000 0.480 72 S N 0.031 116.012 115.700 0.469 0.000 2.359 72 S HA -0.230 4.555 4.470 0.526 0.000 0.223 72 S C 1.577 176.295 174.600 0.196 0.000 1.039 72 S CA 1.897 60.381 58.200 0.473 0.000 1.042 72 S CB -0.445 63.078 63.200 0.538 0.000 0.915 72 S HN 0.347 nan 8.310 nan 0.000 0.439 73 D N 0.617 121.083 120.400 0.110 0.000 2.149 73 D HA 0.035 4.990 4.640 0.526 0.000 0.201 73 D C 2.080 178.332 176.300 -0.080 0.000 0.972 73 D CA 1.045 55.043 54.000 -0.004 0.000 0.835 73 D CB -0.737 40.029 40.800 -0.057 0.000 0.966 73 D HN 0.441 nan 8.370 nan 0.000 0.476 74 G N 0.211 108.953 108.800 -0.096 0.000 2.443 74 G HA2 -0.181 4.094 3.960 0.526 0.000 0.219 74 G HA3 -0.181 4.094 3.960 0.526 0.000 0.219 74 G C 1.432 176.322 174.900 -0.018 0.000 1.131 74 G CA 0.281 45.337 45.100 -0.074 0.000 0.775 74 G HN 0.150 nan 8.290 nan 0.000 0.547 75 L N 0.348 121.556 121.223 -0.026 0.000 2.093 75 L HA 0.083 4.738 4.340 0.526 0.000 0.208 75 L C 2.530 179.381 176.870 -0.033 0.000 1.085 75 L CA 1.401 56.202 54.840 -0.065 0.000 0.755 75 L CB -0.360 41.602 42.059 -0.162 0.000 0.904 75 L HN 0.142 nan 8.230 nan 0.000 0.435 76 K N -0.457 119.935 120.400 -0.014 0.000 2.555 76 K HA 0.023 4.659 4.320 0.526 0.000 0.193 76 K C 0.430 177.010 176.600 -0.034 0.000 1.032 76 K CA 0.353 56.634 56.287 -0.010 0.000 1.004 76 K CB -0.015 32.488 32.500 0.005 0.000 0.804 76 K HN 0.274 nan 8.250 nan 0.000 0.496 77 N N 0.362 119.029 118.700 -0.055 0.000 2.475 77 N HA 0.048 5.104 4.740 0.526 0.000 0.272 77 N C 0.382 175.841 175.510 -0.085 0.000 1.482 77 N CA 0.088 53.093 53.050 -0.074 0.000 0.863 77 N CB 0.657 39.079 38.487 -0.107 0.000 1.400 77 N HN 0.032 nan 8.380 nan 0.000 0.489 78 I N 1.107 121.639 120.570 -0.063 0.000 2.335 78 I HA -0.202 4.284 4.170 0.526 0.000 0.251 78 I C 1.270 177.308 176.117 -0.132 0.000 1.129 78 I CA 1.672 62.925 61.300 -0.078 0.000 1.402 78 I CB 0.269 38.283 38.000 0.023 0.000 1.069 78 I HN -0.000 nan 8.210 nan 0.000 0.424 79 D N -0.071 120.294 120.400 -0.058 0.000 2.312 79 D HA -0.078 4.877 4.640 0.526 0.000 0.211 79 D C 0.368 176.608 176.300 -0.100 0.000 0.964 79 D CA 0.952 54.929 54.000 -0.039 0.000 0.877 79 D CB -0.150 40.651 40.800 0.000 0.000 0.924 79 D HN 0.420 nan 8.370 nan 0.000 0.515 80 D N -0.353 119.970 120.400 -0.128 0.000 2.517 80 D HA 0.153 5.108 4.640 0.526 0.000 0.263 80 D C 0.888 177.102 176.300 -0.144 0.000 1.233 80 D CA -0.205 53.714 54.000 -0.135 0.000 0.849 80 D CB 0.136 40.882 40.800 -0.091 0.000 1.261 80 D HN -0.158 nan 8.370 nan 0.000 0.516 81 L N 1.639 122.745 121.223 -0.195 0.000 2.072 81 L HA -0.009 4.646 4.340 0.526 0.000 0.205 81 L C 2.435 179.327 176.870 0.036 0.000 1.079 81 L CA 0.776 55.572 54.840 -0.073 0.000 0.752 81 L CB -0.195 41.758 42.059 -0.176 0.000 0.906 81 L HN 0.304 nan 8.230 nan 0.000 0.436 82 K N 0.191 120.542 120.400 -0.082 0.000 2.071 82 K HA -0.254 4.381 4.320 0.526 0.000 0.217 82 K C 1.944 178.526 176.600 -0.030 0.000 1.054 82 K CA 2.012 58.246 56.287 -0.090 0.000 0.937 82 K CB -0.498 31.866 32.500 -0.228 0.000 0.719 82 K HN 0.378 nan 8.250 nan 0.000 0.454 83 G N -0.412 108.351 108.800 -0.063 0.000 2.402 83 G HA2 -0.188 4.088 3.960 0.526 0.000 0.216 83 G HA3 -0.188 4.088 3.960 0.526 0.000 0.216 83 G C 1.487 176.333 174.900 -0.090 0.000 1.162 83 G CA 0.749 45.814 45.100 -0.058 0.000 0.777 83 G HN 0.461 nan 8.290 nan 0.000 0.539 84 A N -0.608 122.121 122.820 -0.153 0.000 2.216 84 A HA 0.364 4.999 4.320 0.526 0.000 0.214 84 A C 1.391 178.624 177.584 -0.586 0.000 1.160 84 A CA 0.627 52.458 52.037 -0.343 0.000 0.725 84 A CB -0.268 18.482 19.000 -0.417 0.000 0.784 84 A HN 0.316 nan 8.150 nan 0.000 0.472 85 F N -2.216 117.677 119.950 -0.094 0.000 2.781 85 F HA 0.400 5.241 4.527 0.523 0.000 0.322 85 F C 1.994 177.777 175.800 -0.027 0.000 1.108 85 F CA -0.235 57.710 58.000 -0.091 0.000 1.179 85 F CB -0.081 38.831 39.000 -0.147 0.000 1.072 85 F HN 0.174 nan 8.300 nan 0.000 0.545 86 A N 0.973 123.855 122.820 0.104 0.000 1.859 86 A HA -0.220 4.415 4.320 0.526 0.000 0.217 86 A C 2.325 179.971 177.584 0.103 0.000 1.198 86 A CA 1.849 53.950 52.037 0.106 0.000 0.629 86 A CB -0.358 18.675 19.000 0.055 0.000 0.830 86 A HN 0.258 nan 8.150 nan 0.000 0.446 87 K N -0.452 119.986 120.400 0.063 0.000 2.217 87 K HA 0.079 4.715 4.320 0.526 0.000 0.202 87 K C 1.813 178.477 176.600 0.108 0.000 1.051 87 K CA 0.906 57.231 56.287 0.062 0.000 0.952 87 K CB -0.305 32.212 32.500 0.027 0.000 0.736 87 K HN 0.490 nan 8.250 nan 0.000 0.453 88 L N 0.802 122.112 121.223 0.146 0.000 2.217 88 L HA -0.088 4.567 4.340 0.526 0.000 0.211 88 L C 2.664 179.729 176.870 0.325 0.000 1.107 88 L CA 0.599 55.592 54.840 0.254 0.000 0.783 88 L CB -0.283 41.932 42.059 0.260 0.000 0.919 88 L HN 0.144 nan 8.230 nan 0.000 0.442 89 S N -0.056 115.790 115.700 0.243 0.000 2.355 89 S HA -0.185 4.600 4.470 0.526 0.000 0.222 89 S C 1.837 176.564 174.600 0.212 0.000 1.031 89 S CA 1.331 59.707 58.200 0.292 0.000 0.993 89 S CB -0.006 63.371 63.200 0.295 0.000 0.859 89 S HN 0.420 nan 8.310 nan 0.000 0.453 90 E N 0.367 120.649 120.200 0.138 0.000 2.085 90 E HA -0.162 4.504 4.350 0.526 0.000 0.194 90 E C 2.061 178.686 176.600 0.042 0.000 0.994 90 E CA 1.320 57.759 56.400 0.065 0.000 0.801 90 E CB -0.265 29.465 29.700 0.051 0.000 0.743 90 E HN 0.396 nan 8.360 nan 0.000 0.453 91 L N 0.452 121.724 121.223 0.082 0.000 1.989 91 L HA -0.211 4.444 4.340 0.526 0.000 0.211 91 L C 1.963 178.816 176.870 -0.028 0.000 1.071 91 L CA 2.002 56.857 54.840 0.025 0.000 0.749 91 L CB -0.313 41.763 42.059 0.028 0.000 0.890 91 L HN 0.118 nan 8.230 nan 0.000 0.431 92 H N -2.301 116.807 119.070 0.063 0.000 2.521 92 H HA -0.131 4.741 4.556 0.526 0.000 0.286 92 H C 2.167 177.502 175.328 0.011 0.000 1.034 92 H CA 1.355 57.484 56.048 0.135 0.000 1.278 92 H CB -0.301 29.678 29.762 0.361 0.000 1.386 92 H HN 0.553 nan 8.280 nan 0.000 0.567 93 C N -0.045 119.119 119.300 -0.226 0.000 2.684 93 C HA -0.033 4.742 4.460 0.526 0.000 0.283 93 C C 2.239 177.089 174.990 -0.234 0.000 1.346 93 C CA 0.529 59.143 59.018 -0.673 0.000 1.707 93 C CB -0.281 26.757 27.740 -1.171 0.000 2.137 93 C HN 0.487 nan 8.230 nan 0.000 0.544 94 D N 0.446 120.775 120.400 -0.119 0.000 2.117 94 D HA -0.116 4.839 4.640 0.526 0.000 0.198 94 D C 2.063 178.367 176.300 0.007 0.000 0.982 94 D CA 1.472 55.463 54.000 -0.016 0.000 0.828 94 D CB -0.360 40.474 40.800 0.056 0.000 0.967 94 D HN 0.659 nan 8.370 nan 0.000 0.464 95 K N -0.060 120.334 120.400 -0.010 0.000 2.214 95 K HA 0.137 4.772 4.320 0.526 0.000 0.201 95 K C 1.880 178.465 176.600 -0.024 0.000 1.049 95 K CA 0.210 56.492 56.287 -0.009 0.000 0.978 95 K CB 0.225 32.706 32.500 -0.032 0.000 0.842 95 K HN -0.002 nan 8.250 nan 0.000 0.474 96 L N 1.349 122.528 121.223 -0.073 0.000 2.554 96 L HA 0.110 4.766 4.340 0.526 0.000 0.225 96 L C -0.022 176.696 176.870 -0.252 0.000 1.104 96 L CA 0.177 54.920 54.840 -0.161 0.000 0.866 96 L CB -0.450 41.487 42.059 -0.203 0.000 1.047 96 L HN 0.452 nan 8.230 nan 0.000 0.468 97 H N -1.215 117.928 119.070 0.121 0.000 2.594 97 H HA -0.142 4.730 4.556 0.526 0.000 0.316 97 H C -0.671 174.853 175.328 0.326 0.000 1.107 97 H CA -0.064 56.088 56.048 0.173 0.000 1.133 97 H CB -2.377 27.451 29.762 0.109 0.000 1.459 97 H HN 0.179 nan 8.280 nan 0.000 0.411 98 V N 1.544 121.625 119.914 0.277 0.000 2.461 98 V HA 0.032 4.467 4.120 0.526 0.000 0.275 98 V C 0.960 177.135 176.094 0.136 0.000 1.047 98 V CA -0.038 62.345 62.300 0.138 0.000 0.955 98 V CB 1.496 33.318 31.823 -0.003 0.000 0.988 98 V HN 0.430 nan 8.190 nan 0.000 0.471 99 D N 7.237 127.653 120.400 0.027 0.000 2.412 99 D HA 0.105 5.061 4.640 0.526 0.000 0.257 99 D C -1.485 174.468 176.300 -0.578 0.000 1.217 99 D CA -1.744 52.161 54.000 -0.158 0.000 0.897 99 D CB 1.696 42.466 40.800 -0.051 0.000 1.132 99 D HN 0.233 nan 8.370 nan 0.000 0.493 100 P HA -0.148 nan 4.420 nan 0.000 0.220 100 P C 0.919 177.716 177.300 -0.838 0.000 1.144 100 P CA 0.797 62.943 63.100 -1.591 0.000 0.800 100 P CB 0.253 31.303 31.700 -1.083 0.000 0.772 101 E N -0.456 119.475 120.200 -0.449 0.000 2.219 101 E HA -0.193 4.472 4.350 0.526 0.000 0.198 101 E C 1.440 177.943 176.600 -0.162 0.000 0.998 101 E CA 1.039 57.303 56.400 -0.227 0.000 0.818 101 E CB -1.029 28.581 29.700 -0.149 0.000 0.741 101 E HN 0.526 nan 8.360 nan 0.000 0.477 102 N N -0.170 118.409 118.700 -0.202 0.000 2.381 102 N HA -0.091 4.964 4.740 0.526 0.000 0.182 102 N C 1.386 176.920 175.510 0.040 0.000 1.025 102 N CA 0.319 53.330 53.050 -0.065 0.000 0.888 102 N CB -0.102 38.364 38.487 -0.035 0.000 0.965 102 N HN 0.042 nan 8.380 nan 0.000 0.438 103 F N 1.531 121.438 119.950 -0.071 0.000 2.171 103 F HA -0.045 4.797 4.527 0.525 0.000 0.300 103 F C 2.425 178.204 175.800 -0.035 0.000 1.090 103 F CA 0.661 58.618 58.000 -0.071 0.000 1.293 103 F CB -0.890 38.036 39.000 -0.123 0.000 1.013 103 F HN 0.018 nan 8.300 nan 0.000 0.486 104 R N 1.001 121.584 120.500 0.139 0.000 2.103 104 R HA -0.188 4.467 4.340 0.526 0.000 0.242 104 R C 2.097 178.427 176.300 0.050 0.000 1.142 104 R CA 1.592 57.737 56.100 0.075 0.000 0.960 104 R CB -0.540 29.776 30.300 0.027 0.000 0.858 104 R HN 0.309 nan 8.270 nan 0.000 0.439 105 L N 0.553 121.765 121.223 -0.018 0.000 2.131 105 L HA -0.172 4.483 4.340 0.526 0.000 0.210 105 L C 2.442 179.344 176.870 0.055 0.000 1.092 105 L CA 0.560 55.336 54.840 -0.107 0.000 0.759 105 L CB -0.440 41.333 42.059 -0.477 0.000 0.903 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 L N 0.103 121.385 121.223 0.097 0.000 2.162 106 L HA 0.106 4.761 4.340 0.526 0.000 0.205 106 L C 2.352 179.287 176.870 0.109 0.000 1.086 106 L CA 1.594 56.512 54.840 0.130 0.000 0.778 106 L CB -0.813 41.347 42.059 0.169 0.000 0.928 106 L HN 0.062 nan 8.230 nan 0.000 0.446 107 G N -0.474 108.406 108.800 0.133 0.000 2.418 107 G HA2 -0.294 3.981 3.960 0.526 0.000 0.217 107 G HA3 -0.294 3.981 3.960 0.526 0.000 0.217 107 G C 1.394 176.330 174.900 0.061 0.000 1.158 107 G CA 0.817 45.973 45.100 0.093 0.000 0.771 107 G HN 0.426 nan 8.290 nan 0.000 0.545 108 N N 0.148 118.901 118.700 0.088 0.000 2.270 108 N HA -0.052 5.003 4.740 0.526 0.000 0.181 108 N C 2.242 177.803 175.510 0.087 0.000 1.016 108 N CA 0.652 53.761 53.050 0.098 0.000 0.870 108 N CB -0.313 38.244 38.487 0.117 0.000 0.979 108 N HN 0.184 nan 8.380 nan 0.000 0.431 109 V N 1.220 121.191 119.914 0.096 0.000 2.358 109 V HA -0.136 4.299 4.120 0.526 0.000 0.246 109 V C 2.282 178.371 176.094 -0.008 0.000 1.047 109 V CA 0.890 63.227 62.300 0.062 0.000 1.035 109 V CB -0.401 31.480 31.823 0.097 0.000 0.658 109 V HN 0.194 nan 8.190 nan 0.000 0.452 110 L N -0.076 121.125 121.223 -0.037 0.000 2.017 110 L HA -0.113 4.542 4.340 0.526 0.000 0.208 110 L C 2.370 179.162 176.870 -0.130 0.000 1.073 110 L CA 1.961 56.736 54.840 -0.107 0.000 0.745 110 L CB -0.631 41.292 42.059 -0.227 0.000 0.894 110 L HN 0.116 nan 8.230 nan 0.000 0.432 111 V N -0.649 119.211 119.914 -0.089 0.000 2.250 111 V HA -0.433 4.003 4.120 0.526 0.000 0.250 111 V C 2.707 178.701 176.094 -0.167 0.000 1.060 111 V CA 2.168 64.421 62.300 -0.080 0.000 1.030 111 V CB -1.079 30.810 31.823 0.110 0.000 0.643 111 V HN 0.709 nan 8.190 nan 0.000 0.445 112 C N -0.845 118.420 119.300 -0.058 0.000 2.401 112 C HA -0.149 4.627 4.460 0.526 0.000 0.276 112 C C 2.769 177.710 174.990 -0.081 0.000 1.233 112 C CA 1.166 60.154 59.018 -0.050 0.000 1.753 112 C CB -0.924 26.809 27.740 -0.012 0.000 2.029 112 C HN 0.465 nan 8.230 nan 0.000 0.478 113 V N 0.838 120.704 119.914 -0.080 0.000 2.295 113 V HA -0.236 4.199 4.120 0.526 0.000 0.246 113 V C 2.308 178.381 176.094 -0.035 0.000 1.049 113 V CA 2.023 64.310 62.300 -0.021 0.000 1.024 113 V CB -0.595 31.208 31.823 -0.033 0.000 0.648 113 V HN 0.559 nan 8.190 nan 0.000 0.447 114 L N -0.021 121.061 121.223 -0.235 0.000 2.042 114 L HA -0.212 4.443 4.340 0.526 0.000 0.210 114 L C 2.740 179.257 176.870 -0.589 0.000 1.076 114 L CA 1.739 56.341 54.840 -0.396 0.000 0.749 114 L CB -0.928 40.644 42.059 -0.812 0.000 0.893 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 A N -0.411 121.921 122.820 -0.813 0.000 1.877 115 A HA -0.313 4.322 4.320 0.526 0.000 0.216 115 A C 2.135 179.677 177.584 -0.071 0.000 1.186 115 A CA 2.066 53.873 52.037 -0.384 0.000 0.620 115 A CB -0.947 17.993 19.000 -0.100 0.000 0.822 115 A HN 0.546 nan 8.150 nan 0.000 0.443 116 H N -1.137 117.845 119.070 -0.147 0.000 2.319 116 H HA -0.210 4.667 4.556 0.535 0.000 0.297 116 H C 1.924 177.094 175.328 -0.262 0.000 1.097 116 H CA 2.596 58.542 56.048 -0.171 0.000 1.285 116 H CB -0.259 29.399 29.762 -0.174 0.000 1.368 116 H HN 0.690 nan 8.280 nan 0.000 0.495 117 H N -2.023 116.936 119.070 -0.185 0.000 2.415 117 H HA 0.086 4.946 4.556 0.506 0.000 0.297 117 H C 1.347 176.420 175.328 -0.425 0.000 1.048 117 H CA 1.330 57.157 56.048 -0.367 0.000 1.365 117 H CB 0.086 29.604 29.762 -0.407 0.000 1.421 117 H HN 0.329 nan 8.280 nan 0.000 0.533 118 F N -0.133 119.801 119.950 -0.026 0.000 2.754 118 F HA 0.172 4.792 4.527 0.155 0.000 0.297 118 F C 1.988 177.835 175.800 0.078 0.000 1.122 118 F CA 0.503 58.527 58.000 0.041 0.000 1.400 118 F CB -0.116 38.945 39.000 0.102 0.000 1.117 118 F HN 0.292 nan 8.300 nan 0.000 0.587 119 G N 0.852 109.756 108.800 0.173 0.000 2.651 119 G HA2 -0.521 3.754 3.960 0.526 0.000 0.315 119 G HA3 -0.521 3.754 3.960 0.526 0.000 0.315 119 G C 1.014 176.049 174.900 0.226 0.000 1.258 119 G CA 1.101 46.288 45.100 0.145 0.000 1.002 119 G HN 0.432 nan 8.290 nan 0.000 0.551 120 H N 1.172 120.308 119.070 0.110 0.000 2.489 120 H HA -0.016 4.842 4.556 0.504 0.000 0.295 120 H C 2.113 177.517 175.328 0.128 0.000 1.082 120 H CA 2.214 58.322 56.048 0.101 0.000 1.295 120 H CB -0.046 29.754 29.762 0.063 0.000 1.380 120 H HN 0.439 nan 8.280 nan 0.000 0.548 121 D N -0.515 120.016 120.400 0.218 0.000 2.277 121 D HA -0.127 4.828 4.640 0.526 0.000 0.208 121 D C 0.051 176.458 176.300 0.178 0.000 0.962 121 D CA 0.474 54.592 54.000 0.196 0.000 0.865 121 D CB -0.146 40.844 40.800 0.316 0.000 0.939 121 D HN 0.320 nan 8.370 nan 0.000 0.510 122 F N 2.880 122.867 119.950 0.063 0.000 2.606 122 F HA 0.109 4.884 4.527 0.413 0.000 0.347 122 F C 0.479 176.277 175.800 -0.003 0.000 1.207 122 F CA -1.134 56.888 58.000 0.037 0.000 1.306 122 F CB -0.653 38.399 39.000 0.086 0.000 1.657 122 F HN -0.176 nan 8.300 nan 0.000 0.606 123 N N 1.592 120.171 118.700 -0.201 0.000 2.317 123 N HA 0.225 5.280 4.740 0.526 0.000 0.245 123 N C -2.103 173.256 175.510 -0.252 0.000 1.294 123 N CA -1.502 51.427 53.050 -0.201 0.000 0.924 123 N CB -0.223 38.156 38.487 -0.180 0.000 1.186 123 N HN 0.011 nan 8.380 nan 0.000 0.495 124 P HA -0.138 nan 4.420 nan 0.000 0.218 124 P C 0.909 178.116 177.300 -0.155 0.000 1.148 124 P CA 1.532 64.550 63.100 -0.136 0.000 0.822 124 P CB 0.144 31.797 31.700 -0.078 0.000 0.784 125 Q N -0.941 118.770 119.800 -0.148 0.000 2.083 125 Q HA -0.070 4.586 4.340 0.526 0.000 0.198 125 Q C 2.153 178.058 176.000 -0.159 0.000 0.969 125 Q CA 1.127 56.852 55.803 -0.130 0.000 0.838 125 Q CB -1.351 27.326 28.738 -0.100 0.000 0.900 125 Q HN 0.058 nan 8.270 nan 0.000 0.436 126 V N 0.942 120.730 119.914 -0.209 0.000 2.332 126 V HA -0.328 4.107 4.120 0.526 0.000 0.248 126 V C 2.345 178.284 176.094 -0.259 0.000 1.055 126 V CA 2.217 64.389 62.300 -0.213 0.000 1.038 126 V CB -0.761 30.917 31.823 -0.243 0.000 0.651 126 V HN 0.468 nan 8.190 nan 0.000 0.450 127 Q N 0.430 119.905 119.800 -0.542 0.000 2.020 127 Q HA -0.235 4.420 4.340 0.526 0.000 0.202 127 Q C 2.274 178.239 176.000 -0.058 0.000 0.982 127 Q CA 2.240 57.798 55.803 -0.408 0.000 0.838 127 Q CB -0.385 28.139 28.738 -0.357 0.000 0.899 127 Q HN 0.584 nan 8.270 nan 0.000 0.423 128 A N 0.860 123.628 122.820 -0.088 0.000 1.948 128 A HA -0.189 4.447 4.320 0.526 0.000 0.220 128 A C 2.295 179.852 177.584 -0.045 0.000 1.177 128 A CA 1.985 53.993 52.037 -0.048 0.000 0.636 128 A CB -1.066 17.893 19.000 -0.068 0.000 0.815 128 A HN 0.620 nan 8.150 nan 0.000 0.449 129 A N -1.551 121.219 122.820 -0.083 0.000 1.898 129 A HA 0.073 4.708 4.320 0.526 0.000 0.216 129 A C 1.917 179.411 177.584 -0.150 0.000 1.181 129 A CA 1.388 53.335 52.037 -0.150 0.000 0.620 129 A CB -0.655 18.208 19.000 -0.229 0.000 0.819 129 A HN 0.448 nan 8.150 nan 0.000 0.442 130 F N 0.298 120.233 119.950 -0.025 0.000 2.325 130 F HA -0.120 4.721 4.527 0.523 0.000 0.299 130 F C 2.673 178.499 175.800 0.044 0.000 1.090 130 F CA 1.326 59.343 58.000 0.030 0.000 1.392 130 F CB -0.065 39.018 39.000 0.139 0.000 1.053 130 F HN 0.214 nan 8.300 nan 0.000 0.521 131 Q N 0.313 120.234 119.800 0.201 0.000 2.124 131 Q HA -0.214 4.441 4.340 0.526 0.000 0.202 131 Q C 2.231 178.281 176.000 0.084 0.000 0.977 131 Q CA 1.252 57.133 55.803 0.129 0.000 0.850 131 Q CB -0.481 28.309 28.738 0.086 0.000 0.901 131 Q HN 0.402 nan 8.270 nan 0.000 0.429 132 K N 0.188 120.605 120.400 0.028 0.000 2.026 132 K HA -0.121 4.515 4.320 0.526 0.000 0.208 132 K C 2.152 178.809 176.600 0.095 0.000 1.048 132 K CA 1.182 57.460 56.287 -0.015 0.000 0.929 132 K CB 0.034 32.457 32.500 -0.130 0.000 0.713 132 K HN -0.031 nan 8.250 nan 0.000 0.439 133 V N 0.926 120.896 119.914 0.094 0.000 2.255 133 V HA -0.266 4.169 4.120 0.526 0.000 0.247 133 V C 2.304 178.510 176.094 0.186 0.000 1.051 133 V CA 2.047 64.440 62.300 0.154 0.000 1.018 133 V CB -0.484 31.363 31.823 0.039 0.000 0.641 133 V HN 0.396 nan 8.190 nan 0.000 0.445 134 V N -0.832 119.199 119.914 0.195 0.000 2.515 134 V HA -0.095 4.340 4.120 0.526 0.000 0.250 134 V C 2.451 178.629 176.094 0.141 0.000 1.058 134 V CA 1.796 64.230 62.300 0.223 0.000 1.064 134 V CB -1.341 30.599 31.823 0.194 0.000 0.675 134 V HN 0.389 nan 8.190 nan 0.000 0.461 135 A N 1.309 124.204 122.820 0.124 0.000 1.933 135 A HA 0.072 4.708 4.320 0.526 0.000 0.218 135 A C 2.348 179.987 177.584 0.093 0.000 1.175 135 A CA 1.977 54.073 52.037 0.099 0.000 0.628 135 A CB -1.352 17.703 19.000 0.093 0.000 0.814 135 A HN 0.698 nan 8.150 nan 0.000 0.444 136 G N -0.853 108.038 108.800 0.151 0.000 2.408 136 G HA2 0.025 4.301 3.960 0.526 0.000 0.215 136 G HA3 0.025 4.301 3.960 0.526 0.000 0.215 136 G C 1.462 176.287 174.900 -0.126 0.000 1.156 136 G CA 0.970 46.135 45.100 0.108 0.000 0.793 136 G HN 0.279 nan 8.290 nan 0.000 0.535 137 V N 1.753 121.565 119.914 -0.170 0.000 2.332 137 V HA -0.190 4.246 4.120 0.526 0.000 0.248 137 V C 3.308 179.040 176.094 -0.602 0.000 1.055 137 V CA 2.152 64.128 62.300 -0.541 0.000 1.038 137 V CB -0.867 30.652 31.823 -0.506 0.000 0.651 137 V HN 0.459 nan 8.190 nan 0.000 0.450 138 A N -0.006 122.653 122.820 -0.267 0.000 1.873 138 A HA -0.211 4.424 4.320 0.526 0.000 0.215 138 A C 2.104 179.658 177.584 -0.051 0.000 1.186 138 A CA 1.893 53.842 52.037 -0.148 0.000 0.616 138 A CB -0.726 18.304 19.000 0.049 0.000 0.823 138 A HN 0.641 nan 8.150 nan 0.000 0.442 139 N N 0.114 118.794 118.700 -0.034 0.000 2.223 139 N HA -0.118 4.937 4.740 0.526 0.000 0.185 139 N C 1.935 177.452 175.510 0.011 0.000 1.016 139 N CA 1.031 54.090 53.050 0.015 0.000 0.863 139 N CB -0.172 38.334 38.487 0.032 0.000 0.983 139 N HN 0.514 nan 8.380 nan 0.000 0.429 140 A N 1.233 123.993 122.820 -0.100 0.000 1.898 140 A HA -0.068 4.568 4.320 0.526 0.000 0.216 140 A C 2.102 179.674 177.584 -0.019 0.000 1.181 140 A CA 0.767 52.761 52.037 -0.072 0.000 0.620 140 A CB -0.541 18.381 19.000 -0.130 0.000 0.819 140 A HN 0.158 nan 8.150 nan 0.000 0.442 141 L N -0.664 120.417 121.223 -0.237 0.000 2.275 141 L HA 0.009 4.664 4.340 0.526 0.000 0.215 141 L C 2.456 179.471 176.870 0.242 0.000 1.119 141 L CA 1.597 56.311 54.840 -0.210 0.000 0.790 141 L CB -0.343 41.185 42.059 -0.885 0.000 0.919 141 L HN 0.358 nan 8.230 nan 0.000 0.443 142 A N -2.656 120.313 122.820 0.248 0.000 2.147 142 A HA -0.109 4.526 4.320 0.526 0.000 0.211 142 A C 2.191 179.909 177.584 0.223 0.000 1.160 142 A CA 0.443 52.583 52.037 0.172 0.000 0.781 142 A CB -0.809 18.196 19.000 0.008 0.000 0.842 142 A HN 0.556 nan 8.150 nan 0.000 0.475 143 H N 0.285 119.446 119.070 0.152 0.000 2.422 143 H HA -0.014 4.858 4.556 0.526 0.000 0.298 143 H C 0.771 176.214 175.328 0.191 0.000 1.098 143 H CA 1.591 57.719 56.048 0.134 0.000 1.315 143 H CB 0.201 30.015 29.762 0.086 0.000 1.382 143 H HN 0.375 nan 8.280 nan 0.000 0.523 144 K N 0.096 120.651 120.400 0.258 0.000 2.437 144 K HA 0.101 4.736 4.320 0.526 0.000 0.205 144 K C -0.710 176.060 176.600 0.283 0.000 1.026 144 K CA -0.299 56.102 56.287 0.190 0.000 1.153 144 K CB 0.221 32.833 32.500 0.186 0.000 0.863 144 K HN 0.206 nan 8.250 nan 0.000 0.502 145 Y N 0.783 121.157 120.300 0.123 0.000 2.397 145 Y HA 0.066 4.931 4.550 0.526 0.000 0.335 145 Y C 0.891 176.876 175.900 0.141 0.000 1.213 145 Y CA 0.091 58.271 58.100 0.132 0.000 1.391 145 Y CB 0.556 39.049 38.460 0.056 0.000 1.293 145 Y HN 0.291 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.128 119.070 0.097 0.000 2.539 146 H HA 0.000 4.871 4.556 0.525 0.000 0.296 146 H CA 0.000 56.073 56.048 0.042 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496