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 1ns9_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 LAHKYH 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 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 2 Q N 0.728 120.507 119.800 -0.035 0.000 2.664 2 Q HA 0.590 4.912 4.340 -0.029 0.000 0.223 2 Q C -1.398 174.578 176.000 -0.041 0.000 1.298 2 Q CA -0.043 55.740 55.803 -0.032 0.000 0.965 2 Q CB -0.062 28.662 28.738 -0.023 0.000 1.510 2 Q HN 0.555 nan 8.270 nan 0.000 0.567 3 L N 1.008 122.202 121.223 -0.048 0.000 2.354 3 L HA 0.422 4.745 4.340 -0.029 0.000 0.269 3 L C 0.255 177.097 176.870 -0.047 0.000 1.005 3 L CA -0.636 54.170 54.840 -0.056 0.000 0.819 3 L CB 2.127 44.138 42.059 -0.080 0.000 1.311 3 L HN 0.427 nan 8.230 nan 0.000 0.423 4 S N 0.499 116.173 115.700 -0.043 0.000 2.624 4 S HA 0.246 4.699 4.470 -0.029 0.000 0.263 4 S C 1.191 175.768 174.600 -0.038 0.000 1.287 4 S CA -0.005 58.173 58.200 -0.035 0.000 0.990 4 S CB 1.329 64.510 63.200 -0.030 0.000 0.950 4 S HN 0.786 nan 8.310 nan 0.000 0.561 5 G N 0.091 108.873 108.800 -0.031 0.000 2.408 5 G HA2 -0.124 3.819 3.960 -0.029 0.000 0.217 5 G HA3 -0.124 3.819 3.960 -0.029 0.000 0.217 5 G C 1.230 176.112 174.900 -0.029 0.000 1.150 5 G CA 0.773 45.855 45.100 -0.030 0.000 0.776 5 G HN 0.789 nan 8.290 nan 0.000 0.542 6 E N 0.300 120.484 120.200 -0.027 0.000 2.107 6 E HA -0.008 4.324 4.350 -0.029 0.000 0.191 6 E C 2.437 179.019 176.600 -0.031 0.000 0.982 6 E CA 0.862 57.247 56.400 -0.024 0.000 0.809 6 E CB -0.014 29.673 29.700 -0.021 0.000 0.756 6 E HN 0.564 nan 8.360 nan 0.000 0.459 7 E N 0.200 120.376 120.200 -0.041 0.000 2.047 7 E HA -0.195 4.137 4.350 -0.029 0.000 0.191 7 E C 1.984 178.540 176.600 -0.072 0.000 0.987 7 E CA 0.856 57.222 56.400 -0.056 0.000 0.799 7 E CB -0.051 29.610 29.700 -0.065 0.000 0.752 7 E HN 0.078 nan 8.360 nan 0.000 0.449 8 K N 0.828 121.184 120.400 -0.073 0.000 2.063 8 K HA -0.167 4.135 4.320 -0.029 0.000 0.208 8 K C 2.135 178.697 176.600 -0.063 0.000 1.048 8 K CA 1.226 57.461 56.287 -0.087 0.000 0.928 8 K CB -0.111 32.344 32.500 -0.074 0.000 0.713 8 K HN 0.064 nan 8.250 nan 0.000 0.442 9 A N 0.940 123.738 122.820 -0.037 0.000 1.933 9 A HA -0.101 4.202 4.320 -0.029 0.000 0.218 9 A C 2.283 179.866 177.584 -0.002 0.000 1.175 9 A CA 1.871 53.900 52.037 -0.015 0.000 0.628 9 A CB -0.657 18.338 19.000 -0.009 0.000 0.814 9 A HN 0.493 nan 8.150 nan 0.000 0.444 10 A N -0.732 122.083 122.820 -0.009 0.000 1.929 10 A HA 0.081 4.384 4.320 -0.029 0.000 0.216 10 A C 2.213 179.827 177.584 0.050 0.000 1.176 10 A CA 1.556 53.601 52.037 0.013 0.000 0.628 10 A CB -0.784 18.216 19.000 0.000 0.000 0.816 10 A HN 0.337 nan 8.150 nan 0.000 0.444 11 V N 0.184 120.097 119.914 -0.002 0.000 2.295 11 V HA -0.251 3.852 4.120 -0.029 0.000 0.246 11 V C 2.565 178.714 176.094 0.092 0.000 1.049 11 V CA 1.987 64.277 62.300 -0.017 0.000 1.024 11 V CB -0.708 30.925 31.823 -0.316 0.000 0.648 11 V HN 0.574 nan 8.190 nan 0.000 0.447 12 L N -0.059 121.171 121.223 0.012 0.000 2.083 12 L HA -0.141 4.181 4.340 -0.029 0.000 0.209 12 L C 2.686 179.639 176.870 0.138 0.000 1.083 12 L CA 1.456 56.326 54.840 0.049 0.000 0.752 12 L CB -0.753 41.316 42.059 0.016 0.000 0.899 12 L HN 0.369 nan 8.230 nan 0.000 0.433 13 A N -0.154 122.724 122.820 0.097 0.000 1.933 13 A HA -0.206 4.097 4.320 -0.029 0.000 0.218 13 A C 2.202 179.828 177.584 0.071 0.000 1.175 13 A CA 1.459 53.544 52.037 0.081 0.000 0.628 13 A CB -0.547 18.480 19.000 0.046 0.000 0.814 13 A HN 0.323 nan 8.150 nan 0.000 0.444 14 L N -1.439 119.833 121.223 0.081 0.000 2.093 14 L HA -0.073 4.250 4.340 -0.029 0.000 0.208 14 L C 2.224 179.093 176.870 -0.002 0.000 1.085 14 L CA 1.485 56.292 54.840 -0.055 0.000 0.755 14 L CB -0.483 41.545 42.059 -0.052 0.000 0.904 14 L HN 0.668 nan 8.230 nan 0.000 0.435 15 W N 0.376 121.686 121.300 0.016 0.000 2.392 15 W HA -0.212 4.430 4.660 -0.031 0.000 0.279 15 W C 1.651 178.212 176.519 0.070 0.000 1.225 15 W CA 1.382 58.755 57.345 0.046 0.000 1.233 15 W CB -0.011 29.468 29.460 0.032 0.000 1.122 15 W HN 0.296 nan 8.180 nan 0.000 0.561 16 D N -0.059 120.446 120.400 0.174 0.000 2.265 16 D HA -0.149 4.474 4.640 -0.029 0.000 0.208 16 D C 1.583 177.905 176.300 0.036 0.000 0.977 16 D CA 1.400 55.471 54.000 0.117 0.000 0.871 16 D CB -0.081 40.783 40.800 0.106 0.000 0.925 16 D HN 0.267 nan 8.370 nan 0.000 0.485 17 K N -0.248 120.155 120.400 0.005 0.000 2.358 17 K HA 0.150 4.453 4.320 -0.029 0.000 0.197 17 K C 0.005 176.647 176.600 0.069 0.000 1.025 17 K CA -0.081 56.249 56.287 0.071 0.000 1.104 17 K CB 1.664 34.267 32.500 0.172 0.000 0.855 17 K HN -0.089 nan 8.250 nan 0.000 0.531 18 V N 3.232 123.043 119.914 -0.170 0.000 2.427 18 V HA 0.024 4.126 4.120 -0.029 0.000 0.268 18 V C 0.119 176.020 176.094 -0.321 0.000 1.046 18 V CA -0.751 61.335 62.300 -0.358 0.000 0.970 18 V CB 0.655 31.877 31.823 -1.002 0.000 1.001 18 V HN 0.241 nan 8.190 nan 0.000 0.476 19 N N 4.496 123.048 118.700 -0.247 0.000 2.402 19 N HA 0.099 4.822 4.740 -0.029 0.000 0.252 19 N C 1.017 176.410 175.510 -0.196 0.000 1.118 19 N CA 0.036 52.980 53.050 -0.178 0.000 0.945 19 N CB 1.018 39.415 38.487 -0.150 0.000 1.147 19 N HN 0.677 nan 8.380 nan 0.000 0.495 20 E N 2.119 122.249 120.200 -0.118 0.000 2.204 20 E HA -0.197 4.136 4.350 -0.029 0.000 0.194 20 E C 0.991 177.572 176.600 -0.031 0.000 0.989 20 E CA 0.829 57.199 56.400 -0.049 0.000 0.824 20 E CB 0.318 30.082 29.700 0.106 0.000 0.756 20 E HN 0.739 nan 8.360 nan 0.000 0.477 21 E N 1.251 121.429 120.200 -0.036 0.000 2.015 21 E HA -0.216 4.117 4.350 -0.029 0.000 0.191 21 E C 1.960 178.527 176.600 -0.056 0.000 0.991 21 E CA 0.986 57.367 56.400 -0.031 0.000 0.802 21 E CB 0.124 29.808 29.700 -0.026 0.000 0.759 21 E HN 0.157 nan 8.360 nan 0.000 0.447 22 E N -0.321 119.827 120.200 -0.086 0.000 2.031 22 E HA -0.170 4.163 4.350 -0.029 0.000 0.193 22 E C 2.149 178.662 176.600 -0.146 0.000 0.994 22 E CA 1.411 57.756 56.400 -0.093 0.000 0.800 22 E CB 0.136 29.777 29.700 -0.099 0.000 0.752 22 E HN 0.127 nan 8.360 nan 0.000 0.447 23 V N 0.251 119.999 119.914 -0.277 0.000 2.343 23 V HA -0.199 3.903 4.120 -0.029 0.000 0.247 23 V C 2.227 178.231 176.094 -0.151 0.000 1.051 23 V CA 1.933 64.035 62.300 -0.330 0.000 1.036 23 V CB -0.807 30.754 31.823 -0.437 0.000 0.654 23 V HN 0.467 nan 8.190 nan 0.000 0.451 24 G N -0.039 108.708 108.800 -0.088 0.000 2.404 24 G HA2 -0.129 3.814 3.960 -0.029 0.000 0.215 24 G HA3 -0.129 3.814 3.960 -0.029 0.000 0.215 24 G C 1.657 176.556 174.900 -0.002 0.000 1.174 24 G CA 0.869 45.962 45.100 -0.013 0.000 0.780 24 G HN 0.569 nan 8.290 nan 0.000 0.537 25 G N 0.395 109.188 108.800 -0.013 0.000 2.440 25 G HA2 -0.220 3.723 3.960 -0.029 0.000 0.218 25 G HA3 -0.220 3.723 3.960 -0.029 0.000 0.218 25 G C 1.561 176.459 174.900 -0.005 0.000 1.154 25 G CA 1.271 46.368 45.100 -0.004 0.000 0.767 25 G HN 0.536 nan 8.290 nan 0.000 0.552 26 E N 0.334 120.527 120.200 -0.011 0.000 2.072 26 E HA 0.004 4.337 4.350 -0.029 0.000 0.191 26 E C 2.810 179.408 176.600 -0.003 0.000 0.985 26 E CA 0.905 57.305 56.400 0.000 0.000 0.801 26 E CB -0.223 29.498 29.700 0.035 0.000 0.750 26 E HN 0.334 nan 8.360 nan 0.000 0.452 27 A N 1.038 123.851 122.820 -0.010 0.000 1.877 27 A HA -0.171 4.132 4.320 -0.029 0.000 0.216 27 A C 2.138 179.739 177.584 0.029 0.000 1.186 27 A CA 1.312 53.350 52.037 0.002 0.000 0.620 27 A CB -0.703 18.288 19.000 -0.015 0.000 0.822 27 A HN 0.374 nan 8.150 nan 0.000 0.443 28 L N 0.033 121.277 121.223 0.035 0.000 2.056 28 L HA 0.011 4.334 4.340 -0.029 0.000 0.207 28 L C 2.441 179.308 176.870 -0.005 0.000 1.078 28 L CA 2.188 57.048 54.840 0.033 0.000 0.749 28 L CB -0.998 41.088 42.059 0.046 0.000 0.901 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 G N -0.846 107.951 108.800 -0.006 0.000 2.440 29 G HA2 -0.276 3.667 3.960 -0.029 0.000 0.218 29 G HA3 -0.276 3.667 3.960 -0.029 0.000 0.218 29 G C 1.766 176.653 174.900 -0.022 0.000 1.154 29 G CA 0.819 45.910 45.100 -0.016 0.000 0.767 29 G HN 0.376 nan 8.290 nan 0.000 0.552 30 R N -0.609 119.881 120.500 -0.016 0.000 2.092 30 R HA 0.036 4.359 4.340 -0.029 0.000 0.231 30 R C 2.504 178.787 176.300 -0.029 0.000 1.119 30 R CA 0.977 57.057 56.100 -0.032 0.000 0.970 30 R CB -0.487 29.800 30.300 -0.022 0.000 0.864 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 L N 1.155 122.397 121.223 0.031 0.000 2.012 31 L HA -0.185 4.137 4.340 -0.029 0.000 0.210 31 L C 1.945 178.826 176.870 0.020 0.000 1.073 31 L CA 1.724 56.626 54.840 0.103 0.000 0.748 31 L CB -0.265 41.865 42.059 0.118 0.000 0.891 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -1.910 119.303 121.223 -0.017 0.000 2.141 32 L HA -0.164 4.159 4.340 -0.029 0.000 0.209 32 L C 2.316 179.147 176.870 -0.066 0.000 1.094 32 L CA 0.693 55.514 54.840 -0.032 0.000 0.763 32 L CB -0.533 41.509 42.059 -0.028 0.000 0.908 32 L HN 0.131 nan 8.230 nan 0.000 0.437 33 V N -1.087 118.778 119.914 -0.081 0.000 2.346 33 V HA -0.157 3.946 4.120 -0.029 0.000 0.244 33 V C 2.271 178.259 176.094 -0.176 0.000 1.037 33 V CA 1.165 63.405 62.300 -0.099 0.000 1.029 33 V CB 0.187 31.961 31.823 -0.082 0.000 0.663 33 V HN 0.164 nan 8.190 nan 0.000 0.454 34 V N -1.510 118.231 119.914 -0.288 0.000 2.591 34 V HA -0.085 4.018 4.120 -0.029 0.000 0.249 34 V C 0.671 176.295 176.094 -0.783 0.000 1.053 34 V CA 1.198 63.167 62.300 -0.551 0.000 1.068 34 V CB -0.531 30.850 31.823 -0.737 0.000 0.689 34 V HN 0.598 nan 8.190 nan 0.000 0.462 35 Y N -0.612 119.487 120.300 -0.336 0.000 2.748 35 Y HA 0.409 4.954 4.550 -0.008 0.000 0.359 35 Y C -1.983 173.421 175.900 -0.827 0.000 1.030 35 Y CA -3.001 54.600 58.100 -0.832 0.000 1.169 35 Y CB 0.495 38.340 38.460 -1.025 0.000 1.127 35 Y HN 0.169 nan 8.280 nan 0.000 0.644 36 P HA -0.161 nan 4.420 nan 0.000 0.222 36 P C 1.271 178.587 177.300 0.027 0.000 1.147 36 P CA 1.406 64.460 63.100 -0.076 0.000 0.790 36 P CB -0.061 31.666 31.700 0.044 0.000 0.780 37 W N 0.255 121.643 121.300 0.148 0.000 2.421 37 W HA -0.120 4.520 4.660 -0.033 0.000 0.270 37 W C 1.465 178.098 176.519 0.189 0.000 1.233 37 W CA 1.512 58.933 57.345 0.127 0.000 1.226 37 W CB -2.499 27.028 29.460 0.111 0.000 1.121 37 W HN -0.057 nan 8.180 nan 0.000 0.579 38 T N -1.706 112.778 114.554 -0.117 0.000 3.035 38 T HA -0.143 4.190 4.350 -0.029 0.000 0.268 38 T C 1.523 176.445 174.700 0.370 0.000 1.109 38 T CA 1.397 63.625 62.100 0.213 0.000 1.119 38 T CB -0.522 68.394 68.868 0.081 0.000 0.900 38 T HN 0.472 nan 8.240 nan 0.000 0.503 39 Q N 0.457 120.385 119.800 0.213 0.000 2.291 39 Q HA -0.009 4.313 4.340 -0.029 0.000 0.206 39 Q C 2.477 178.568 176.000 0.152 0.000 0.976 39 Q CA 0.818 56.748 55.803 0.211 0.000 0.875 39 Q CB -0.245 28.562 28.738 0.115 0.000 0.927 39 Q HN 0.540 nan 8.270 nan 0.000 0.450 40 R N 0.119 120.660 120.500 0.067 0.000 2.127 40 R HA -0.150 4.172 4.340 -0.029 0.000 0.238 40 R C 1.286 177.428 176.300 -0.263 0.000 1.134 40 R CA 1.258 57.279 56.100 -0.132 0.000 0.975 40 R CB -0.043 30.095 30.300 -0.270 0.000 0.865 40 R HN 0.236 nan 8.270 nan 0.000 0.447 41 F N -1.382 118.471 119.950 -0.161 0.000 2.710 41 F HA 0.049 4.556 4.527 -0.034 0.000 0.298 41 F C 0.546 175.888 175.800 -0.764 0.000 1.137 41 F CA 0.457 58.182 58.000 -0.457 0.000 1.444 41 F CB 0.387 38.998 39.000 -0.649 0.000 1.111 41 F HN -0.071 nan 8.300 nan 0.000 0.580 42 F N -0.842 119.031 119.950 -0.128 0.000 2.881 42 F HA 0.212 4.720 4.527 -0.033 0.000 0.343 42 F C 0.967 176.570 175.800 -0.328 0.000 1.233 42 F CA -0.575 57.128 58.000 -0.495 0.000 1.262 42 F CB -0.173 38.419 39.000 -0.680 0.000 0.980 42 F HN -0.186 nan 8.300 nan 0.000 0.506 43 D N 0.052 120.421 120.400 -0.051 0.000 2.218 43 D HA -0.148 4.475 4.640 -0.029 0.000 0.204 43 D C 2.327 178.671 176.300 0.072 0.000 0.976 43 D CA 1.499 55.510 54.000 0.018 0.000 0.853 43 D CB -0.000 40.796 40.800 -0.006 0.000 0.939 43 D HN 0.296 nan 8.370 nan 0.000 0.481 44 S N -0.437 115.308 115.700 0.076 0.000 2.555 44 S HA -0.079 4.374 4.470 -0.029 0.000 0.230 44 S C 1.471 176.301 174.600 0.385 0.000 0.978 44 S CA 0.107 58.418 58.200 0.185 0.000 0.934 44 S CB -0.427 62.879 63.200 0.175 0.000 0.766 44 S HN 0.018 nan 8.310 nan 0.000 0.533 45 F N 2.553 122.562 119.950 0.099 0.000 2.780 45 F HA 0.407 4.918 4.527 -0.027 0.000 0.299 45 F C 1.955 177.788 175.800 0.055 0.000 1.146 45 F CA -0.480 57.568 58.000 0.079 0.000 1.428 45 F CB -0.780 38.274 39.000 0.089 0.000 1.115 45 F HN 0.493 nan 8.300 nan 0.000 0.583 46 G N 0.168 109.109 108.800 0.235 0.000 2.481 46 G HA2 -0.262 3.681 3.960 -0.029 0.000 0.230 46 G HA3 -0.262 3.681 3.960 -0.029 0.000 0.230 46 G C -0.662 174.307 174.900 0.116 0.000 1.210 46 G CA -0.322 44.860 45.100 0.137 0.000 0.936 46 G HN 0.172 nan 8.290 nan 0.000 0.583 47 D N 1.267 121.717 120.400 0.084 0.000 2.363 47 D HA 0.389 5.012 4.640 -0.029 0.000 0.263 47 D C 1.163 177.507 176.300 0.072 0.000 1.258 47 D CA 0.303 54.342 54.000 0.065 0.000 0.907 47 D CB -0.031 40.796 40.800 0.045 0.000 1.107 47 D HN 0.481 nan 8.370 nan 0.000 0.495 48 L N 3.066 124.331 121.223 0.070 0.000 3.289 48 L HA 0.089 4.412 4.340 -0.029 0.000 0.291 48 L C 1.733 178.629 176.870 0.043 0.000 1.279 48 L CA -0.191 54.687 54.840 0.064 0.000 1.025 48 L CB 0.211 42.320 42.059 0.083 0.000 1.413 48 L HN 0.336 nan 8.230 nan 0.000 0.593 49 S N -0.438 115.283 115.700 0.036 0.000 2.436 49 S HA -0.016 4.437 4.470 -0.029 0.000 0.228 49 S C 0.654 175.265 174.600 0.018 0.000 1.014 49 S CA 0.454 58.670 58.200 0.027 0.000 0.950 49 S CB -0.407 62.809 63.200 0.025 0.000 0.784 49 S HN 0.677 nan 8.310 nan 0.000 0.504 50 N N -0.645 118.063 118.700 0.013 0.000 2.416 50 N HA 0.555 5.278 4.740 -0.029 0.000 0.276 50 N C -2.958 172.552 175.510 -0.001 0.000 1.261 50 N CA -2.089 50.963 53.050 0.004 0.000 0.790 50 N CB 0.924 39.413 38.487 0.003 0.000 1.554 50 N HN -0.293 nan 8.380 nan 0.000 0.481 51 P HA -0.096 nan 4.420 nan 0.000 0.216 51 P C 1.378 178.671 177.300 -0.012 0.000 1.153 51 P CA 2.101 65.192 63.100 -0.016 0.000 0.858 51 P CB -0.148 31.538 31.700 -0.023 0.000 0.789 52 G N -0.056 108.738 108.800 -0.009 0.000 2.440 52 G HA2 -0.272 3.671 3.960 -0.029 0.000 0.218 52 G HA3 -0.272 3.671 3.960 -0.029 0.000 0.218 52 G C 1.673 176.571 174.900 -0.003 0.000 1.154 52 G CA 1.055 46.150 45.100 -0.008 0.000 0.767 52 G HN 0.355 nan 8.290 nan 0.000 0.552 53 A N -0.063 122.759 122.820 0.003 0.000 1.902 53 A HA 0.116 4.419 4.320 -0.029 0.000 0.217 53 A C 2.617 180.210 177.584 0.014 0.000 1.181 53 A CA 1.809 53.852 52.037 0.011 0.000 0.623 53 A CB -0.555 18.456 19.000 0.018 0.000 0.818 53 A HN 0.256 nan 8.150 nan 0.000 0.443 54 V N 0.072 119.994 119.914 0.013 0.000 2.270 54 V HA -0.258 3.844 4.120 -0.029 0.000 0.245 54 V C 2.643 178.740 176.094 0.005 0.000 1.043 54 V CA 1.990 64.299 62.300 0.016 0.000 1.014 54 V CB -0.651 31.176 31.823 0.006 0.000 0.645 54 V HN 0.505 nan 8.190 nan 0.000 0.447 55 M N 0.509 120.106 119.600 -0.005 0.000 2.279 55 M HA -0.024 4.439 4.480 -0.029 0.000 0.264 55 M C 2.002 178.295 176.300 -0.012 0.000 1.062 55 M CA 1.809 57.102 55.300 -0.011 0.000 1.099 55 M CB -1.532 31.058 32.600 -0.017 0.000 1.394 55 M HN 0.446 nan 8.290 nan 0.000 0.426 56 G N -0.083 108.711 108.800 -0.010 0.000 3.088 56 G HA2 -0.049 3.893 3.960 -0.029 0.000 0.217 56 G HA3 -0.049 3.893 3.960 -0.029 0.000 0.217 56 G C 0.511 175.401 174.900 -0.015 0.000 1.159 56 G CA -0.297 44.795 45.100 -0.013 0.000 0.760 56 G HN 0.378 nan 8.290 nan 0.000 0.550 57 N N 1.557 120.250 118.700 -0.012 0.000 2.452 57 N HA 0.101 4.824 4.740 -0.029 0.000 0.266 57 N C -1.158 174.319 175.510 -0.055 0.000 1.175 57 N CA -1.500 51.538 53.050 -0.020 0.000 0.945 57 N CB 2.189 40.680 38.487 0.007 0.000 1.063 57 N HN -0.052 nan 8.380 nan 0.000 0.472 58 P HA -0.122 nan 4.420 nan 0.000 0.220 58 P C 0.762 177.970 177.300 -0.153 0.000 1.148 58 P CA 1.148 64.195 63.100 -0.087 0.000 0.803 58 P CB 0.473 32.129 31.700 -0.072 0.000 0.782 59 K N -0.275 119.964 120.400 -0.269 0.000 2.155 59 K HA 0.003 4.305 4.320 -0.029 0.000 0.203 59 K C 2.148 178.426 176.600 -0.537 0.000 1.052 59 K CA 0.680 56.629 56.287 -0.563 0.000 0.948 59 K CB -0.895 30.976 32.500 -1.047 0.000 0.728 59 K HN 0.091 nan 8.250 nan 0.000 0.448 60 V N 2.116 121.871 119.914 -0.265 0.000 2.295 60 V HA -0.246 3.857 4.120 -0.029 0.000 0.246 60 V C 2.230 178.323 176.094 -0.001 0.000 1.049 60 V CA 1.725 64.012 62.300 -0.021 0.000 1.024 60 V CB -0.369 31.470 31.823 0.027 0.000 0.648 60 V HN 0.323 nan 8.190 nan 0.000 0.447 61 K N 0.396 120.774 120.400 -0.037 0.000 2.026 61 K HA -0.127 4.176 4.320 -0.029 0.000 0.208 61 K C 2.328 178.923 176.600 -0.009 0.000 1.048 61 K CA 1.542 57.818 56.287 -0.019 0.000 0.929 61 K CB -0.469 32.013 32.500 -0.030 0.000 0.713 61 K HN 0.459 nan 8.250 nan 0.000 0.439 62 A N 1.063 123.864 122.820 -0.031 0.000 1.902 62 A HA -0.224 4.079 4.320 -0.029 0.000 0.217 62 A C 1.998 179.613 177.584 0.051 0.000 1.181 62 A CA 1.845 53.877 52.037 -0.009 0.000 0.623 62 A CB -0.735 18.241 19.000 -0.039 0.000 0.818 62 A HN 0.387 nan 8.150 nan 0.000 0.443 63 H N -0.516 118.553 119.070 -0.001 0.000 2.395 63 H HA 0.043 4.581 4.556 -0.031 0.000 0.299 63 H C 2.154 177.563 175.328 0.135 0.000 1.070 63 H CA 1.636 57.758 56.048 0.123 0.000 1.356 63 H CB -0.497 29.432 29.762 0.279 0.000 1.401 63 H HN 0.340 nan 8.280 nan 0.000 0.524 64 G N 0.447 109.293 108.800 0.078 0.000 2.440 64 G HA2 -0.345 3.598 3.960 -0.029 0.000 0.218 64 G HA3 -0.345 3.598 3.960 -0.029 0.000 0.218 64 G C 1.712 176.629 174.900 0.028 0.000 1.154 64 G CA 0.892 46.017 45.100 0.042 0.000 0.767 64 G HN 0.457 nan 8.290 nan 0.000 0.552 65 K N 0.334 120.749 120.400 0.023 0.000 2.057 65 K HA -0.098 4.205 4.320 -0.029 0.000 0.207 65 K C 2.471 179.117 176.600 0.077 0.000 1.049 65 K CA 1.183 57.498 56.287 0.046 0.000 0.931 65 K CB -0.058 32.455 32.500 0.021 0.000 0.714 65 K HN 0.048 nan 8.250 nan 0.000 0.440 66 K N 0.471 120.878 120.400 0.012 0.000 2.057 66 K HA -0.098 4.205 4.320 -0.029 0.000 0.207 66 K C 2.135 178.782 176.600 0.078 0.000 1.049 66 K CA 1.113 57.416 56.287 0.026 0.000 0.931 66 K CB -0.364 32.115 32.500 -0.035 0.000 0.714 66 K HN 0.071 nan 8.250 nan 0.000 0.440 67 V N 2.019 121.934 119.914 0.001 0.000 2.295 67 V HA -0.220 3.883 4.120 -0.029 0.000 0.246 67 V C 2.449 178.745 176.094 0.337 0.000 1.049 67 V CA 1.332 63.711 62.300 0.131 0.000 1.024 67 V CB -0.369 31.532 31.823 0.129 0.000 0.648 67 V HN 0.229 nan 8.190 nan 0.000 0.447 68 L N -0.550 120.865 121.223 0.320 0.000 2.141 68 L HA -0.170 4.153 4.340 -0.029 0.000 0.209 68 L C 2.460 179.629 176.870 0.498 0.000 1.094 68 L CA 2.002 57.103 54.840 0.435 0.000 0.763 68 L CB -1.395 40.821 42.059 0.261 0.000 0.908 68 L HN 0.536 nan 8.230 nan 0.000 0.437 69 H N -1.198 118.038 119.070 0.276 0.000 2.353 69 H HA -0.148 4.390 4.556 -0.029 0.000 0.300 69 H C 2.378 177.840 175.328 0.222 0.000 1.090 69 H CA 1.725 57.922 56.048 0.249 0.000 1.327 69 H CB 0.520 30.369 29.762 0.146 0.000 1.383 69 H HN 0.222 nan 8.280 nan 0.000 0.508 70 S N -0.362 115.491 115.700 0.255 0.000 2.368 70 S HA -0.132 4.321 4.470 -0.029 0.000 0.224 70 S C 2.068 176.754 174.600 0.145 0.000 1.029 70 S CA 0.868 59.147 58.200 0.132 0.000 0.988 70 S CB -0.505 62.784 63.200 0.148 0.000 0.838 70 S HN 0.362 nan 8.310 nan 0.000 0.462 71 F N 1.788 121.848 119.950 0.184 0.000 2.126 71 F HA 0.009 4.515 4.527 -0.035 0.000 0.299 71 F C 2.580 178.276 175.800 -0.173 0.000 1.096 71 F CA 1.253 59.313 58.000 0.099 0.000 1.255 71 F CB -0.840 38.254 39.000 0.157 0.000 0.997 71 F HN 0.372 nan 8.300 nan 0.000 0.479 72 G N -0.664 108.182 108.800 0.076 0.000 2.440 72 G HA2 -0.246 3.697 3.960 -0.029 0.000 0.218 72 G HA3 -0.246 3.697 3.960 -0.029 0.000 0.218 72 G C 1.613 176.431 174.900 -0.137 0.000 1.154 72 G CA 0.802 45.771 45.100 -0.219 0.000 0.767 72 G HN 0.208 nan 8.290 nan 0.000 0.552 73 E N 0.611 120.772 120.200 -0.065 0.000 2.110 73 E HA -0.092 4.241 4.350 -0.029 0.000 0.193 73 E C 2.770 179.390 176.600 0.033 0.000 0.988 73 E CA 1.061 57.456 56.400 -0.009 0.000 0.804 73 E CB -0.672 28.916 29.700 -0.186 0.000 0.745 73 E HN 0.375 nan 8.360 nan 0.000 0.458 74 G N 0.700 109.473 108.800 -0.045 0.000 2.402 74 G HA2 -0.202 3.741 3.960 -0.029 0.000 0.216 74 G HA3 -0.202 3.741 3.960 -0.029 0.000 0.216 74 G C 1.838 176.702 174.900 -0.059 0.000 1.162 74 G CA 0.804 45.940 45.100 0.061 0.000 0.777 74 G HN 0.191 nan 8.290 nan 0.000 0.539 75 V N 0.433 120.182 119.914 -0.274 0.000 2.407 75 V HA -0.179 3.924 4.120 -0.029 0.000 0.248 75 V C 2.169 177.993 176.094 -0.450 0.000 1.055 75 V CA 1.989 63.998 62.300 -0.484 0.000 1.049 75 V CB -0.630 30.622 31.823 -0.952 0.000 0.662 75 V HN 0.541 nan 8.190 nan 0.000 0.455 76 H N -2.005 116.930 119.070 -0.226 0.000 2.539 76 H HA 0.151 4.690 4.556 -0.028 0.000 0.267 76 H C 0.412 175.420 175.328 -0.533 0.000 0.982 76 H CA 0.323 56.185 56.048 -0.309 0.000 1.146 76 H CB 0.084 29.669 29.762 -0.295 0.000 1.382 76 H HN 0.566 nan 8.280 nan 0.000 0.577 77 H N -0.624 118.415 119.070 -0.052 0.000 2.901 77 H HA 0.156 4.694 4.556 -0.029 0.000 0.227 77 H C 0.748 176.037 175.328 -0.065 0.000 1.390 77 H CA -0.114 55.899 56.048 -0.059 0.000 1.120 77 H CB 0.190 29.899 29.762 -0.088 0.000 2.131 77 H HN 0.172 nan 8.280 nan 0.000 0.549 78 L N -0.097 121.116 121.223 -0.017 0.000 2.353 78 L HA -0.137 4.186 4.340 -0.029 0.000 0.220 78 L C 1.010 177.871 176.870 -0.015 0.000 1.133 78 L CA 1.146 55.967 54.840 -0.032 0.000 0.798 78 L CB 0.103 42.113 42.059 -0.082 0.000 0.922 78 L HN 0.413 nan 8.230 nan 0.000 0.445 79 D N -0.819 119.577 120.400 -0.006 0.000 2.349 79 D HA -0.033 4.589 4.640 -0.029 0.000 0.215 79 D C 0.554 176.854 176.300 0.001 0.000 1.016 79 D CA 0.592 54.588 54.000 -0.007 0.000 0.870 79 D CB 0.060 40.854 40.800 -0.010 0.000 0.917 79 D HN 0.151 nan 8.370 nan 0.000 0.524 80 N N 0.422 119.131 118.700 0.016 0.000 2.651 80 N HA 0.119 4.842 4.740 -0.029 0.000 0.277 80 N C 0.752 176.255 175.510 -0.012 0.000 1.787 80 N CA -0.056 52.989 53.050 -0.007 0.000 0.818 80 N CB 0.068 38.548 38.487 -0.012 0.000 1.316 80 N HN -0.103 nan 8.380 nan 0.000 0.503 81 L N 0.225 121.458 121.223 0.017 0.000 2.056 81 L HA -0.055 4.268 4.340 -0.029 0.000 0.207 81 L C 1.959 178.885 176.870 0.094 0.000 1.078 81 L CA 1.035 55.934 54.840 0.099 0.000 0.749 81 L CB -0.099 42.012 42.059 0.087 0.000 0.901 81 L HN 0.300 nan 8.230 nan 0.000 0.433 82 K N 0.068 120.448 120.400 -0.033 0.000 2.063 82 K HA -0.134 4.169 4.320 -0.029 0.000 0.208 82 K C 2.114 178.646 176.600 -0.115 0.000 1.048 82 K CA 1.423 57.627 56.287 -0.138 0.000 0.928 82 K CB -0.475 31.846 32.500 -0.298 0.000 0.713 82 K HN 0.391 nan 8.250 nan 0.000 0.442 83 G N 0.377 109.114 108.800 -0.106 0.000 2.403 83 G HA2 -0.193 3.750 3.960 -0.029 0.000 0.216 83 G HA3 -0.193 3.750 3.960 -0.029 0.000 0.216 83 G C 1.452 176.257 174.900 -0.158 0.000 1.154 83 G CA 1.005 46.037 45.100 -0.113 0.000 0.784 83 G HN 0.199 nan 8.290 nan 0.000 0.538 84 T N 0.700 115.122 114.554 -0.220 0.000 2.788 84 T HA -0.046 4.287 4.350 -0.029 0.000 0.268 84 T C 1.534 175.905 174.700 -0.550 0.000 1.044 84 T CA 0.828 62.661 62.100 -0.444 0.000 1.139 84 T CB -0.257 68.264 68.868 -0.580 0.000 0.867 84 T HN 0.288 nan 8.240 nan 0.000 0.454 85 F N 0.306 120.160 119.950 -0.160 0.000 2.653 85 F HA 0.518 5.033 4.527 -0.020 0.000 0.304 85 F C 2.021 177.754 175.800 -0.113 0.000 1.092 85 F CA -0.536 57.370 58.000 -0.156 0.000 1.279 85 F CB -0.207 38.668 39.000 -0.208 0.000 1.044 85 F HN 0.060 nan 8.300 nan 0.000 0.564 86 A N 0.707 123.536 122.820 0.015 0.000 1.892 86 A HA -0.198 4.105 4.320 -0.029 0.000 0.218 86 A C 2.478 180.078 177.584 0.027 0.000 1.188 86 A CA 2.161 54.208 52.037 0.016 0.000 0.631 86 A CB -1.071 17.917 19.000 -0.020 0.000 0.822 86 A HN 0.332 nan 8.150 nan 0.000 0.447 87 A N -0.622 122.200 122.820 0.003 0.000 1.898 87 A HA 0.002 4.305 4.320 -0.029 0.000 0.216 87 A C 2.173 179.787 177.584 0.051 0.000 1.181 87 A CA 1.457 53.500 52.037 0.011 0.000 0.620 87 A CB -0.569 18.425 19.000 -0.010 0.000 0.819 87 A HN 0.475 nan 8.150 nan 0.000 0.442 88 L N -0.732 120.543 121.223 0.087 0.000 2.141 88 L HA -0.130 4.193 4.340 -0.029 0.000 0.209 88 L C 2.887 179.891 176.870 0.224 0.000 1.094 88 L CA 1.305 56.256 54.840 0.185 0.000 0.763 88 L CB -0.322 41.859 42.059 0.203 0.000 0.908 88 L HN 0.507 nan 8.230 nan 0.000 0.437 89 S N -0.241 115.529 115.700 0.118 0.000 2.355 89 S HA -0.251 4.202 4.470 -0.029 0.000 0.222 89 S C 1.932 176.567 174.600 0.058 0.000 1.031 89 S CA 1.637 59.904 58.200 0.111 0.000 0.993 89 S CB -0.070 63.199 63.200 0.114 0.000 0.859 89 S HN 0.453 nan 8.310 nan 0.000 0.453 90 E N 0.043 120.254 120.200 0.018 0.000 2.058 90 E HA -0.208 4.125 4.350 -0.029 0.000 0.194 90 E C 2.129 178.689 176.600 -0.066 0.000 0.997 90 E CA 1.566 57.937 56.400 -0.048 0.000 0.801 90 E CB -0.320 29.366 29.700 -0.023 0.000 0.746 90 E HN 0.486 nan 8.360 nan 0.000 0.450 91 L N 0.528 121.746 121.223 -0.009 0.000 2.012 91 L HA -0.197 4.126 4.340 -0.029 0.000 0.210 91 L C 2.027 178.824 176.870 -0.122 0.000 1.073 91 L CA 2.220 57.020 54.840 -0.067 0.000 0.748 91 L CB -0.630 41.396 42.059 -0.056 0.000 0.891 91 L HN 0.198 nan 8.230 nan 0.000 0.431 92 H N -2.056 117.012 119.070 -0.003 0.000 2.423 92 H HA -0.119 4.420 4.556 -0.028 0.000 0.297 92 H C 2.310 177.647 175.328 0.015 0.000 1.075 92 H CA 1.631 57.737 56.048 0.096 0.000 1.342 92 H CB -0.435 29.503 29.762 0.295 0.000 1.395 92 H HN 0.574 nan 8.280 nan 0.000 0.530 93 C N 0.248 119.424 119.300 -0.206 0.000 2.668 93 C HA -0.055 4.388 4.460 -0.029 0.000 0.283 93 C C 2.204 176.876 174.990 -0.529 0.000 1.317 93 C CA 0.716 59.300 59.018 -0.723 0.000 1.696 93 C CB -0.378 26.529 27.740 -1.390 0.000 2.138 93 C HN 0.520 nan 8.230 nan 0.000 0.520 94 D N 0.337 120.495 120.400 -0.403 0.000 2.144 94 D HA -0.085 4.537 4.640 -0.029 0.000 0.200 94 D C 2.196 178.228 176.300 -0.447 0.000 0.978 94 D CA 1.175 54.975 54.000 -0.334 0.000 0.833 94 D CB -0.361 40.342 40.800 -0.162 0.000 0.961 94 D HN 0.581 nan 8.370 nan 0.000 0.470 95 K N -0.171 120.020 120.400 -0.348 0.000 2.214 95 K HA 0.175 4.478 4.320 -0.029 0.000 0.201 95 K C 2.075 178.553 176.600 -0.203 0.000 1.049 95 K CA 0.110 56.264 56.287 -0.222 0.000 0.978 95 K CB 0.463 32.890 32.500 -0.122 0.000 0.842 95 K HN 0.076 nan 8.250 nan 0.000 0.474 96 L N -0.610 120.483 121.223 -0.216 0.000 2.463 96 L HA 0.098 4.421 4.340 -0.029 0.000 0.219 96 L C -0.159 176.832 176.870 0.201 0.000 1.088 96 L CA 0.058 54.895 54.840 -0.004 0.000 0.849 96 L CB -0.089 41.923 42.059 -0.079 0.000 1.012 96 L HN 0.287 nan 8.230 nan 0.000 0.468 97 H N -0.345 118.824 119.070 0.165 0.000 2.756 97 H HA -0.101 4.436 4.556 -0.032 0.000 0.315 97 H C -0.273 175.252 175.328 0.327 0.000 1.210 97 H CA 0.092 56.272 56.048 0.221 0.000 1.150 97 H CB -1.972 27.893 29.762 0.171 0.000 1.463 97 H HN 0.055 nan 8.280 nan 0.000 0.427 98 V N 1.324 121.423 119.914 0.310 0.000 2.488 98 V HA 0.023 4.125 4.120 -0.029 0.000 0.277 98 V C 1.190 177.297 176.094 0.022 0.000 1.046 98 V CA -0.305 62.032 62.300 0.062 0.000 0.986 98 V CB 1.814 33.561 31.823 -0.126 0.000 0.989 98 V HN 0.328 nan 8.190 nan 0.000 0.475 99 D N 6.734 127.114 120.400 -0.033 0.000 2.425 99 D HA 0.088 4.711 4.640 -0.029 0.000 0.247 99 D C -1.601 174.327 176.300 -0.620 0.000 1.147 99 D CA -1.339 52.542 54.000 -0.199 0.000 0.879 99 D CB 2.103 42.852 40.800 -0.085 0.000 1.179 99 D HN 0.255 nan 8.370 nan 0.000 0.456 100 P HA -0.145 nan 4.420 nan 0.000 0.221 100 P C 0.951 177.855 177.300 -0.660 0.000 1.145 100 P CA 0.827 63.264 63.100 -1.106 0.000 0.795 100 P CB 0.289 31.561 31.700 -0.712 0.000 0.775 101 E N 0.269 120.239 120.200 -0.383 0.000 2.160 101 E HA -0.199 4.134 4.350 -0.029 0.000 0.195 101 E C 1.646 178.138 176.600 -0.181 0.000 0.991 101 E CA 1.349 57.625 56.400 -0.205 0.000 0.810 101 E CB -0.965 28.658 29.700 -0.129 0.000 0.742 101 E HN 0.185 nan 8.360 nan 0.000 0.466 102 N N -0.428 118.116 118.700 -0.260 0.000 2.396 102 N HA -0.107 4.616 4.740 -0.029 0.000 0.180 102 N C 1.173 176.657 175.510 -0.044 0.000 1.028 102 N CA 0.752 53.722 53.050 -0.133 0.000 0.893 102 N CB -0.195 38.243 38.487 -0.081 0.000 0.967 102 N HN 0.233 nan 8.380 nan 0.000 0.440 103 F N 1.558 121.466 119.950 -0.070 0.000 2.186 103 F HA 0.009 4.527 4.527 -0.015 0.000 0.299 103 F C 2.495 178.278 175.800 -0.029 0.000 1.090 103 F CA 0.508 58.463 58.000 -0.075 0.000 1.307 103 F CB -0.761 38.148 39.000 -0.153 0.000 1.019 103 F HN -0.084 nan 8.300 nan 0.000 0.489 104 R N 0.186 120.758 120.500 0.121 0.000 2.075 104 R HA -0.071 4.251 4.340 -0.029 0.000 0.232 104 R C 2.281 178.611 176.300 0.051 0.000 1.126 104 R CA 0.893 57.038 56.100 0.074 0.000 0.963 104 R CB -0.539 29.776 30.300 0.024 0.000 0.858 104 R HN 0.260 nan 8.270 nan 0.000 0.435 105 L N 0.006 121.221 121.223 -0.013 0.000 2.017 105 L HA -0.203 4.120 4.340 -0.029 0.000 0.208 105 L C 2.223 179.106 176.870 0.022 0.000 1.073 105 L CA 0.817 55.598 54.840 -0.098 0.000 0.745 105 L CB -0.495 41.360 42.059 -0.341 0.000 0.894 105 L HN 0.245 nan 8.230 nan 0.000 0.432 106 L N 0.305 121.583 121.223 0.091 0.000 2.093 106 L HA -0.052 4.270 4.340 -0.029 0.000 0.208 106 L C 2.336 179.298 176.870 0.155 0.000 1.085 106 L CA 2.072 57.005 54.840 0.156 0.000 0.755 106 L CB -1.170 41.025 42.059 0.227 0.000 0.904 106 L HN 0.125 nan 8.230 nan 0.000 0.435 107 G N -0.653 108.260 108.800 0.188 0.000 2.440 107 G HA2 -0.318 3.625 3.960 -0.029 0.000 0.218 107 G HA3 -0.318 3.625 3.960 -0.029 0.000 0.218 107 G C 1.457 176.415 174.900 0.097 0.000 1.154 107 G CA 0.840 46.045 45.100 0.175 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.309 119.071 118.700 0.102 0.000 2.142 108 N HA -0.086 4.637 4.740 -0.029 0.000 0.186 108 N C 2.363 177.929 175.510 0.093 0.000 1.023 108 N CA 1.002 54.112 53.050 0.101 0.000 0.852 108 N CB -0.581 37.968 38.487 0.103 0.000 0.998 108 N HN 0.173 nan 8.380 nan 0.000 0.424 109 V N 1.981 121.959 119.914 0.107 0.000 2.332 109 V HA -0.186 3.917 4.120 -0.029 0.000 0.248 109 V C 2.427 178.532 176.094 0.019 0.000 1.055 109 V CA 1.116 63.470 62.300 0.090 0.000 1.038 109 V CB -0.511 31.390 31.823 0.130 0.000 0.651 109 V HN 0.346 nan 8.190 nan 0.000 0.450 110 L N -0.192 121.020 121.223 -0.018 0.000 2.042 110 L HA -0.183 4.139 4.340 -0.029 0.000 0.210 110 L C 2.461 179.264 176.870 -0.112 0.000 1.076 110 L CA 1.876 56.651 54.840 -0.109 0.000 0.749 110 L CB -0.244 41.663 42.059 -0.254 0.000 0.893 110 L HN 0.224 nan 8.230 nan 0.000 0.432 111 V N -0.581 119.310 119.914 -0.038 0.000 2.343 111 V HA -0.268 3.835 4.120 -0.029 0.000 0.247 111 V C 2.533 178.578 176.094 -0.081 0.000 1.051 111 V CA 1.531 63.826 62.300 -0.008 0.000 1.036 111 V CB -0.225 31.691 31.823 0.156 0.000 0.654 111 V HN 0.291 nan 8.190 nan 0.000 0.451 112 V N -0.428 119.474 119.914 -0.020 0.000 2.407 112 V HA -0.200 3.903 4.120 -0.029 0.000 0.248 112 V C 2.378 178.423 176.094 -0.082 0.000 1.055 112 V CA 1.759 64.045 62.300 -0.023 0.000 1.049 112 V CB -0.295 31.538 31.823 0.017 0.000 0.662 112 V HN 0.419 nan 8.190 nan 0.000 0.455 113 V N -0.266 119.596 119.914 -0.086 0.000 2.358 113 V HA -0.224 3.879 4.120 -0.029 0.000 0.246 113 V C 2.292 178.327 176.094 -0.099 0.000 1.047 113 V CA 1.751 64.019 62.300 -0.054 0.000 1.035 113 V CB -0.494 31.300 31.823 -0.049 0.000 0.658 113 V HN 0.437 nan 8.190 nan 0.000 0.452 114 L N 0.199 121.250 121.223 -0.287 0.000 2.042 114 L HA -0.192 4.131 4.340 -0.029 0.000 0.210 114 L C 2.776 179.312 176.870 -0.556 0.000 1.076 114 L CA 1.668 56.245 54.840 -0.439 0.000 0.749 114 L CB -0.873 40.701 42.059 -0.808 0.000 0.893 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.069 122.328 122.820 -0.704 0.000 1.908 115 A HA -0.266 4.037 4.320 -0.029 0.000 0.218 115 A C 2.451 179.971 177.584 -0.108 0.000 1.181 115 A CA 1.912 53.758 52.037 -0.318 0.000 0.627 115 A CB -0.608 18.372 19.000 -0.034 0.000 0.818 115 A HN 0.335 nan 8.150 nan 0.000 0.445 116 R N -1.587 118.842 120.500 -0.119 0.000 2.092 116 R HA -0.125 4.198 4.340 -0.029 0.000 0.231 116 R C 2.052 178.213 176.300 -0.232 0.000 1.119 116 R CA 1.430 57.447 56.100 -0.138 0.000 0.970 116 R CB -0.313 29.899 30.300 -0.147 0.000 0.864 116 R HN 0.730 nan 8.270 nan 0.000 0.440 117 H N -1.708 117.182 119.070 -0.300 0.000 2.436 117 H HA -0.044 4.494 4.556 -0.030 0.000 0.294 117 H C 1.136 176.091 175.328 -0.623 0.000 1.048 117 H CA 1.228 56.974 56.048 -0.503 0.000 1.353 117 H CB 0.254 29.584 29.762 -0.720 0.000 1.414 117 H HN 0.220 nan 8.280 nan 0.000 0.536 118 F N -0.086 119.844 119.950 -0.033 0.000 2.731 118 F HA 0.198 4.707 4.527 -0.030 0.000 0.298 118 F C 1.877 177.696 175.800 0.032 0.000 1.106 118 F CA 0.341 58.340 58.000 -0.003 0.000 1.329 118 F CB 0.559 39.562 39.000 0.004 0.000 1.100 118 F HN 0.195 nan 8.300 nan 0.000 0.592 119 G N 1.344 110.223 108.800 0.132 0.000 2.611 119 G HA2 -0.414 3.529 3.960 -0.029 0.000 0.301 119 G HA3 -0.414 3.529 3.960 -0.029 0.000 0.301 119 G C 1.111 176.110 174.900 0.165 0.000 1.233 119 G CA 0.642 45.807 45.100 0.108 0.000 0.993 119 G HN 0.306 nan 8.290 nan 0.000 0.553 120 K N 0.746 121.215 120.400 0.116 0.000 2.362 120 K HA -0.010 4.292 4.320 -0.029 0.000 0.200 120 K C 1.811 178.482 176.600 0.117 0.000 1.046 120 K CA 1.170 57.519 56.287 0.103 0.000 0.952 120 K CB -0.112 32.427 32.500 0.065 0.000 0.753 120 K HN 0.418 nan 8.250 nan 0.000 0.466 121 D N 0.184 120.678 120.400 0.156 0.000 2.264 121 D HA -0.117 4.506 4.640 -0.029 0.000 0.208 121 D C 0.053 176.457 176.300 0.173 0.000 0.966 121 D CA 0.691 54.779 54.000 0.148 0.000 0.864 121 D CB -0.010 40.895 40.800 0.175 0.000 0.933 121 D HN 0.051 nan 8.370 nan 0.000 0.499 122 F N 2.635 122.624 119.950 0.065 0.000 2.605 122 F HA 0.112 4.619 4.527 -0.032 0.000 0.352 122 F C 0.757 176.578 175.800 0.036 0.000 1.236 122 F CA -0.763 57.258 58.000 0.035 0.000 1.267 122 F CB -0.519 38.521 39.000 0.067 0.000 1.632 122 F HN -0.282 nan 8.300 nan 0.000 0.639 123 T N 2.093 116.568 114.554 -0.131 0.000 2.802 123 T HA 0.181 4.514 4.350 -0.029 0.000 0.305 123 T C -1.591 172.987 174.700 -0.203 0.000 1.053 123 T CA -1.358 60.674 62.100 -0.112 0.000 1.058 123 T CB 0.959 69.781 68.868 -0.076 0.000 0.988 123 T HN 0.194 nan 8.240 nan 0.000 0.539 124 P HA -0.084 nan 4.420 nan 0.000 0.216 124 P C 1.295 178.524 177.300 -0.118 0.000 1.153 124 P CA 1.111 64.153 63.100 -0.097 0.000 0.858 124 P CB 0.024 31.699 31.700 -0.042 0.000 0.789 125 E N -0.940 119.198 120.200 -0.103 0.000 2.077 125 E HA -0.147 4.186 4.350 -0.029 0.000 0.193 125 E C 1.838 178.366 176.600 -0.121 0.000 0.989 125 E CA 0.771 57.118 56.400 -0.088 0.000 0.800 125 E CB -1.141 28.522 29.700 -0.062 0.000 0.746 125 E HN 0.102 nan 8.360 nan 0.000 0.452 126 L N 0.875 121.985 121.223 -0.188 0.000 2.093 126 L HA -0.146 4.176 4.340 -0.029 0.000 0.208 126 L C 2.298 178.992 176.870 -0.293 0.000 1.085 126 L CA 1.805 56.523 54.840 -0.203 0.000 0.755 126 L CB -0.573 41.340 42.059 -0.243 0.000 0.904 126 L HN 0.143 nan 8.230 nan 0.000 0.435 127 Q N -0.730 118.719 119.800 -0.585 0.000 2.096 127 Q HA -0.224 4.099 4.340 -0.029 0.000 0.204 127 Q C 2.124 178.089 176.000 -0.058 0.000 0.982 127 Q CA 1.957 57.506 55.803 -0.424 0.000 0.850 127 Q CB -0.208 28.337 28.738 -0.321 0.000 0.901 127 Q HN 0.601 nan 8.270 nan 0.000 0.422 128 A N 0.028 122.805 122.820 -0.072 0.000 1.908 128 A HA -0.192 4.110 4.320 -0.029 0.000 0.218 128 A C 2.250 179.827 177.584 -0.011 0.000 1.181 128 A CA 1.870 53.895 52.037 -0.021 0.000 0.627 128 A CB -0.683 18.297 19.000 -0.033 0.000 0.818 128 A HN 0.457 nan 8.150 nan 0.000 0.445 129 S N -1.609 114.071 115.700 -0.033 0.000 2.368 129 S HA -0.129 4.324 4.470 -0.029 0.000 0.224 129 S C 1.798 176.339 174.600 -0.099 0.000 1.029 129 S CA 1.392 59.546 58.200 -0.077 0.000 0.988 129 S CB -0.545 62.587 63.200 -0.113 0.000 0.838 129 S HN 0.655 nan 8.310 nan 0.000 0.462 130 Y N 2.203 122.508 120.300 0.009 0.000 2.352 130 Y HA -0.079 4.452 4.550 -0.032 0.000 0.292 130 Y C 2.725 178.673 175.900 0.081 0.000 1.136 130 Y CA 0.924 59.075 58.100 0.084 0.000 1.227 130 Y CB -0.173 38.418 38.460 0.218 0.000 0.991 130 Y HN 0.199 nan 8.280 nan 0.000 0.545 131 Q N 0.403 120.305 119.800 0.169 0.000 2.124 131 Q HA -0.180 4.143 4.340 -0.029 0.000 0.202 131 Q C 1.997 178.035 176.000 0.064 0.000 0.977 131 Q CA 1.353 57.227 55.803 0.119 0.000 0.850 131 Q CB -0.276 28.514 28.738 0.087 0.000 0.901 131 Q HN 0.502 nan 8.270 nan 0.000 0.429 132 K N 0.017 120.428 120.400 0.019 0.000 2.057 132 K HA -0.082 4.221 4.320 -0.029 0.000 0.207 132 K C 2.227 178.816 176.600 -0.019 0.000 1.049 132 K CA 1.204 57.485 56.287 -0.011 0.000 0.931 132 K CB -0.086 32.390 32.500 -0.039 0.000 0.714 132 K HN -0.025 nan 8.250 nan 0.000 0.440 133 V N 1.465 121.352 119.914 -0.045 0.000 2.295 133 V HA -0.237 3.866 4.120 -0.029 0.000 0.246 133 V C 2.398 178.526 176.094 0.058 0.000 1.049 133 V CA 2.002 64.275 62.300 -0.045 0.000 1.024 133 V CB -0.601 31.130 31.823 -0.153 0.000 0.648 133 V HN 0.259 nan 8.190 nan 0.000 0.447 134 V N -0.774 119.223 119.914 0.137 0.000 2.515 134 V HA -0.088 4.014 4.120 -0.029 0.000 0.250 134 V C 2.455 178.609 176.094 0.101 0.000 1.058 134 V CA 1.774 64.199 62.300 0.209 0.000 1.064 134 V CB -1.308 30.650 31.823 0.225 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.456 124.312 122.820 0.059 0.000 1.898 135 A HA 0.081 4.384 4.320 -0.029 0.000 0.216 135 A C 2.394 179.968 177.584 -0.016 0.000 1.181 135 A CA 1.880 53.932 52.037 0.025 0.000 0.620 135 A CB -1.468 17.545 19.000 0.022 0.000 0.819 135 A HN 0.687 nan 8.150 nan 0.000 0.442 136 G N -0.614 108.170 108.800 -0.027 0.000 2.418 136 G HA2 -0.098 3.845 3.960 -0.029 0.000 0.217 136 G HA3 -0.098 3.845 3.960 -0.029 0.000 0.217 136 G C 1.508 176.326 174.900 -0.137 0.000 1.158 136 G CA 1.219 46.285 45.100 -0.058 0.000 0.771 136 G HN 0.304 nan 8.290 nan 0.000 0.545 137 V N 1.509 121.308 119.914 -0.193 0.000 2.358 137 V HA -0.105 3.997 4.120 -0.029 0.000 0.246 137 V C 3.333 179.114 176.094 -0.522 0.000 1.047 137 V CA 1.960 63.953 62.300 -0.512 0.000 1.035 137 V CB -0.802 30.651 31.823 -0.617 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.613 123.280 122.820 -0.255 0.000 1.908 138 A HA -0.260 4.043 4.320 -0.029 0.000 0.218 138 A C 2.035 179.562 177.584 -0.094 0.000 1.181 138 A CA 2.249 54.204 52.037 -0.136 0.000 0.627 138 A CB -0.716 18.299 19.000 0.024 0.000 0.818 138 A HN 0.606 nan 8.150 nan 0.000 0.445 139 N N 0.404 119.059 118.700 -0.075 0.000 2.188 139 N HA -0.068 4.655 4.740 -0.029 0.000 0.184 139 N C 1.787 177.284 175.510 -0.023 0.000 1.018 139 N CA 1.547 54.584 53.050 -0.021 0.000 0.858 139 N CB -0.608 37.876 38.487 -0.006 0.000 0.989 139 N HN 0.486 nan 8.380 nan 0.000 0.426 140 A N 0.717 123.461 122.820 -0.127 0.000 1.969 140 A HA 0.027 4.330 4.320 -0.029 0.000 0.218 140 A C 2.260 179.775 177.584 -0.116 0.000 1.169 140 A CA 0.722 52.691 52.037 -0.113 0.000 0.635 140 A CB -0.555 18.366 19.000 -0.133 0.000 0.810 140 A HN 0.208 nan 8.150 nan 0.000 0.445 141 L N -1.120 119.912 121.223 -0.318 0.000 2.313 141 L HA -0.046 4.276 4.340 -0.029 0.000 0.214 141 L C 2.651 179.532 176.870 0.019 0.000 1.119 141 L CA 0.734 55.343 54.840 -0.384 0.000 0.809 141 L CB -0.155 41.248 42.059 -1.093 0.000 0.933 141 L HN 0.422 nan 8.230 nan 0.000 0.449 142 A N -1.807 121.094 122.820 0.136 0.000 2.218 142 A HA -0.128 4.174 4.320 -0.029 0.000 0.209 142 A C 1.799 179.580 177.584 0.329 0.000 1.168 142 A CA 0.310 52.509 52.037 0.270 0.000 0.804 142 A CB -0.541 18.506 19.000 0.078 0.000 0.834 142 A HN 0.386 nan 8.150 nan 0.000 0.482 143 H N 1.151 120.305 119.070 0.139 0.000 2.289 143 H HA -0.084 4.454 4.556 -0.030 0.000 0.294 143 H C 1.038 176.412 175.328 0.076 0.000 1.095 143 H CA 2.098 58.197 56.048 0.085 0.000 1.256 143 H CB 0.171 29.959 29.762 0.043 0.000 1.359 143 H HN 0.226 nan 8.280 nan 0.000 0.487 144 K N 0.344 120.817 120.400 0.122 0.000 2.665 144 K HA 0.007 4.309 4.320 -0.029 0.000 0.214 144 K C -0.695 175.743 176.600 -0.270 0.000 1.032 144 K CA 0.001 56.240 56.287 -0.079 0.000 1.198 144 K CB -0.147 32.315 32.500 -0.063 0.000 0.941 144 K HN 0.344 nan 8.250 nan 0.000 0.491 145 Y N -0.215 119.955 120.300 -0.217 0.000 2.458 145 Y HA 0.220 4.764 4.550 -0.009 0.000 0.322 145 Y C 0.852 176.542 175.900 -0.350 0.000 1.259 145 Y CA -0.333 57.619 58.100 -0.247 0.000 1.302 145 Y CB 1.091 39.519 38.460 -0.053 0.000 1.314 145 Y HN 0.097 nan 8.280 nan 0.000 0.509 146 H N 0.000 119.200 119.070 0.216 0.000 2.539 146 H HA 0.000 4.538 4.556 -0.030 0.000 0.296 146 H CA 0.000 56.121 56.048 0.121 0.000 1.023 146 H CB 0.000 29.806 29.762 0.073 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496