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 3cfi_1_B DATA FIRST_RESID 32 DATA SEQUENCE ELSQERTARL NELQRALVMM DSDFRQIALR QTRTNGEXXS KKLLHWADYL DATA SEQUENCE LDSDNKGIMF ARLGWHNPQQ QFPRGEVTKV GYRIKDERLE RVWWRYPDTP DATA SEQUENCE AGQEGVVTPL LSDVEELNVR FYDGKQWINE WSNELTLPAA ISVELTLKDY DATA SEQUENCE GKIARTYLTP EG 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.601 176.600 0.002 0.000 1.382 32 E CA 0.000 56.401 56.400 0.002 0.000 0.976 32 E CB 0.000 29.700 29.700 0.001 0.000 0.812 33 L N 2.288 123.511 121.223 0.000 0.000 2.201 33 L HA -0.007 4.330 4.340 -0.005 0.000 0.212 33 L C 2.275 179.147 176.870 0.003 0.000 1.105 33 L CA 2.717 57.556 54.840 -0.001 0.000 0.775 33 L CB -0.524 41.533 42.059 -0.004 0.000 0.913 33 L HN 0.242 nan 8.230 nan 0.000 0.440 34 S N -1.501 114.203 115.700 0.006 0.000 2.383 34 S HA -0.235 4.233 4.470 -0.005 0.000 0.227 34 S C 1.866 176.474 174.600 0.014 0.000 1.026 34 S CA 1.097 59.304 58.200 0.012 0.000 0.981 34 S CB -0.550 62.657 63.200 0.011 0.000 0.818 34 S HN 0.665 nan 8.310 nan 0.000 0.472 35 Q N 0.795 120.601 119.800 0.010 0.000 2.084 35 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 35 Q C 2.265 178.272 176.000 0.013 0.000 0.978 35 Q CA 1.773 57.583 55.803 0.011 0.000 0.844 35 Q CB -0.280 28.463 28.738 0.007 0.000 0.898 35 Q HN 0.810 nan 8.270 nan 0.000 0.426 36 E N 0.834 121.040 120.200 0.010 0.000 2.077 36 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 36 E C 1.745 178.355 176.600 0.016 0.000 0.989 36 E CA 1.288 57.693 56.400 0.008 0.000 0.800 36 E CB 0.075 29.775 29.700 -0.001 0.000 0.746 36 E HN 0.087 nan 8.360 nan 0.000 0.452 37 R N -0.064 120.449 120.500 0.022 0.000 2.119 37 R HA 0.075 4.412 4.340 -0.005 0.000 0.222 37 R C 2.375 178.715 176.300 0.067 0.000 1.088 37 R CA 1.477 57.605 56.100 0.046 0.000 0.984 37 R CB -1.204 29.125 30.300 0.049 0.000 0.884 37 R HN 0.283 nan 8.270 nan 0.000 0.447 38 T N 1.432 116.013 114.554 0.044 0.000 2.777 38 T HA -0.063 4.284 4.350 -0.005 0.000 0.266 38 T C 1.896 176.618 174.700 0.038 0.000 1.040 38 T CA 1.534 63.657 62.100 0.038 0.000 1.141 38 T CB -0.163 68.719 68.868 0.024 0.000 0.868 38 T HN 0.341 nan 8.240 nan 0.000 0.444 39 A N 1.611 124.451 122.820 0.033 0.000 1.969 39 A HA -0.034 4.283 4.320 -0.005 0.000 0.218 39 A C 2.241 179.852 177.584 0.044 0.000 1.169 39 A CA 1.577 53.632 52.037 0.031 0.000 0.635 39 A CB -0.455 18.559 19.000 0.023 0.000 0.810 39 A HN 0.280 nan 8.150 nan 0.000 0.445 40 R N 0.321 120.856 120.500 0.059 0.000 2.081 40 R HA -0.012 4.325 4.340 -0.005 0.000 0.235 40 R C 1.785 178.157 176.300 0.121 0.000 1.131 40 R CA 1.667 57.819 56.100 0.087 0.000 0.960 40 R CB -0.899 29.456 30.300 0.092 0.000 0.856 40 R HN 0.511 nan 8.270 nan 0.000 0.436 41 L N 0.356 121.647 121.223 0.113 0.000 2.093 41 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 41 L C 1.743 178.638 176.870 0.040 0.000 1.085 41 L CA 1.314 56.197 54.840 0.072 0.000 0.755 41 L CB -0.582 41.500 42.059 0.038 0.000 0.904 41 L HN 0.224 nan 8.230 nan 0.000 0.435 42 N N -0.013 118.709 118.700 0.038 0.000 2.166 42 N HA -0.211 4.526 4.740 -0.005 0.000 0.186 42 N C 1.734 177.264 175.510 0.034 0.000 1.019 42 N CA 1.070 54.137 53.050 0.028 0.000 0.856 42 N CB -0.167 38.334 38.487 0.023 0.000 0.993 42 N HN 0.363 nan 8.380 nan 0.000 0.426 43 E N 0.179 120.405 120.200 0.044 0.000 2.077 43 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 43 E C 1.788 178.421 176.600 0.055 0.000 0.989 43 E CA 0.664 57.093 56.400 0.048 0.000 0.800 43 E CB -0.069 29.662 29.700 0.052 0.000 0.746 43 E HN 0.130 nan 8.360 nan 0.000 0.452 44 L N 1.192 122.453 121.223 0.062 0.000 2.046 44 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 44 L C 2.269 179.161 176.870 0.036 0.000 1.077 44 L CA 1.709 56.583 54.840 0.055 0.000 0.747 44 L CB -0.395 41.695 42.059 0.052 0.000 0.896 44 L HN 0.126 nan 8.230 nan 0.000 0.432 45 Q N -0.342 119.474 119.800 0.026 0.000 2.119 45 Q HA -0.154 4.183 4.340 -0.005 0.000 0.201 45 Q C 2.381 178.402 176.000 0.035 0.000 0.972 45 Q CA 1.368 57.183 55.803 0.020 0.000 0.847 45 Q CB -0.209 28.535 28.738 0.009 0.000 0.903 45 Q HN 0.567 nan 8.270 nan 0.000 0.433 46 R N 0.058 120.580 120.500 0.038 0.000 2.091 46 R HA -0.108 4.229 4.340 -0.005 0.000 0.238 46 R C 2.221 178.559 176.300 0.065 0.000 1.136 46 R CA 1.254 57.381 56.100 0.044 0.000 0.959 46 R CB -0.356 29.967 30.300 0.038 0.000 0.856 46 R HN 0.189 nan 8.270 nan 0.000 0.437 47 A N 1.340 124.205 122.820 0.074 0.000 1.873 47 A HA -0.114 4.203 4.320 -0.005 0.000 0.215 47 A C 2.234 179.885 177.584 0.112 0.000 1.186 47 A CA 1.074 53.174 52.037 0.105 0.000 0.616 47 A CB -0.559 18.501 19.000 0.099 0.000 0.823 47 A HN 0.158 nan 8.150 nan 0.000 0.442 48 L N -0.377 120.894 121.223 0.079 0.000 2.046 48 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 48 L C 2.480 179.419 176.870 0.115 0.000 1.077 48 L CA 1.119 56.008 54.840 0.082 0.000 0.747 48 L CB -0.562 41.519 42.059 0.036 0.000 0.896 48 L HN 0.249 nan 8.230 nan 0.000 0.432 49 V N -0.871 119.098 119.914 0.090 0.000 2.515 49 V HA -0.256 3.861 4.120 -0.005 0.000 0.250 49 V C 2.552 178.712 176.094 0.109 0.000 1.058 49 V CA 1.231 63.585 62.300 0.091 0.000 1.064 49 V CB -0.391 31.467 31.823 0.057 0.000 0.675 49 V HN 0.368 nan 8.190 nan 0.000 0.461 50 M N -0.995 118.677 119.600 0.120 0.000 2.132 50 M HA -0.102 4.375 4.480 -0.005 0.000 0.263 50 M C 2.193 178.631 176.300 0.230 0.000 1.065 50 M CA 1.857 57.244 55.300 0.146 0.000 1.122 50 M CB -0.811 31.880 32.600 0.153 0.000 1.365 50 M HN 0.319 nan 8.290 nan 0.000 0.411 51 M N -0.327 119.418 119.600 0.242 0.000 2.159 51 M HA -0.213 4.264 4.480 -0.005 0.000 0.263 51 M C 1.407 177.814 176.300 0.179 0.000 1.063 51 M CA 1.325 56.768 55.300 0.238 0.000 1.110 51 M CB -0.685 31.986 32.600 0.119 0.000 1.374 51 M HN 0.137 nan 8.290 nan 0.000 0.411 52 D N 0.323 120.845 120.400 0.204 0.000 2.117 52 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 52 D C 2.016 178.395 176.300 0.131 0.000 0.987 52 D CA 1.371 55.501 54.000 0.217 0.000 0.829 52 D CB -0.271 40.668 40.800 0.232 0.000 0.961 52 D HN 0.202 nan 8.370 nan 0.000 0.460 53 S N 0.409 116.187 115.700 0.131 0.000 2.447 53 S HA -0.089 4.378 4.470 -0.005 0.000 0.233 53 S C 1.157 175.831 174.600 0.123 0.000 1.006 53 S CA 0.793 59.064 58.200 0.118 0.000 0.957 53 S CB 0.056 63.309 63.200 0.089 0.000 0.773 53 S HN 0.257 nan 8.310 nan 0.000 0.507 54 D N 0.493 120.976 120.400 0.137 0.000 2.320 54 D HA 0.143 4.780 4.640 -0.005 0.000 0.228 54 D C 1.435 177.781 176.300 0.076 0.000 0.978 54 D CA 0.664 54.761 54.000 0.161 0.000 0.905 54 D CB -0.439 40.514 40.800 0.255 0.000 1.051 54 D HN 0.330 nan 8.370 nan 0.000 0.471 55 F N 1.445 121.311 119.950 -0.140 0.000 2.365 55 F HA 0.040 4.564 4.527 -0.005 0.000 0.300 55 F C 2.368 177.979 175.800 -0.316 0.000 1.090 55 F CA 0.765 58.471 58.000 -0.489 0.000 1.408 55 F CB 0.045 38.268 39.000 -1.295 0.000 1.060 55 F HN -0.197 nan 8.300 nan 0.000 0.534 56 R N -0.364 120.135 120.500 -0.002 0.000 2.200 56 R HA 0.008 4.345 4.340 -0.005 0.000 0.208 56 R C 0.770 177.140 176.300 0.116 0.000 1.033 56 R CA 0.625 56.787 56.100 0.104 0.000 1.000 56 R CB -0.151 30.237 30.300 0.148 0.000 0.906 56 R HN 0.340 nan 8.270 nan 0.000 0.462 57 Q N 0.675 120.552 119.800 0.129 0.000 2.241 57 Q HA 0.266 4.604 4.340 -0.005 0.000 0.296 57 Q C -0.675 175.427 176.000 0.170 0.000 0.889 57 Q CA -0.255 55.660 55.803 0.188 0.000 1.089 57 Q CB 0.789 29.671 28.738 0.239 0.000 1.195 57 Q HN 0.221 nan 8.270 nan 0.000 0.451 58 I N 1.730 122.367 120.570 0.113 0.000 2.587 58 I HA 0.043 4.210 4.170 -0.005 0.000 0.284 58 I C 0.497 176.686 176.117 0.121 0.000 1.134 58 I CA -0.216 61.148 61.300 0.108 0.000 1.410 58 I CB 0.586 38.560 38.000 -0.043 0.000 1.392 58 I HN 0.183 nan 8.210 nan 0.000 0.545 59 A N 6.955 129.858 122.820 0.137 0.000 2.354 59 A HA 0.372 4.689 4.320 -0.005 0.000 0.269 59 A C -0.167 177.467 177.584 0.084 0.000 1.109 59 A CA -0.548 51.545 52.037 0.094 0.000 0.800 59 A CB 0.599 19.634 19.000 0.058 0.000 1.045 59 A HN 0.687 nan 8.150 nan 0.000 0.489 60 L N 2.561 123.824 121.223 0.067 0.000 2.391 60 L HA 0.337 4.674 4.340 -0.005 0.000 0.249 60 L C 0.514 177.410 176.870 0.044 0.000 1.308 60 L CA 0.569 55.445 54.840 0.059 0.000 1.209 60 L CB -1.037 41.055 42.059 0.055 0.000 1.401 60 L HN 0.711 nan 8.230 nan 0.000 0.416 61 R N 1.632 122.162 120.500 0.049 0.000 2.564 61 R HA 0.375 4.712 4.340 -0.005 0.000 0.284 61 R C -1.018 175.309 176.300 0.045 0.000 1.031 61 R CA -0.596 55.523 56.100 0.031 0.000 0.904 61 R CB 1.218 31.524 30.300 0.010 0.000 1.199 61 R HN 0.413 nan 8.270 nan 0.000 0.443 62 Q N 2.192 122.013 119.800 0.034 0.000 2.304 62 Q HA 0.180 4.517 4.340 -0.005 0.000 0.260 62 Q C -0.265 175.764 176.000 0.049 0.000 0.965 62 Q CA 0.094 55.924 55.803 0.045 0.000 0.898 62 Q CB 1.565 30.318 28.738 0.025 0.000 1.196 62 Q HN 0.684 nan 8.270 nan 0.000 0.402 63 T N 0.017 114.636 114.554 0.109 0.000 2.952 63 T HA 0.608 4.956 4.350 -0.005 0.000 0.286 63 T C -0.334 174.442 174.700 0.127 0.000 1.024 63 T CA -1.046 61.092 62.100 0.062 0.000 1.029 63 T CB 1.870 70.732 68.868 -0.011 0.000 1.094 63 T HN 0.485 nan 8.240 nan 0.000 0.515 64 R N 0.063 120.536 120.500 -0.046 0.000 2.514 64 R HA 0.522 4.859 4.340 -0.005 0.000 0.301 64 R C -0.654 175.520 176.300 -0.209 0.000 0.962 64 R CA -0.526 55.543 56.100 -0.051 0.000 0.882 64 R CB 1.650 31.921 30.300 -0.049 0.000 1.143 64 R HN 0.803 nan 8.270 nan 0.000 0.452 65 T N 2.227 116.677 114.554 -0.173 0.000 2.738 65 T HA 0.118 4.465 4.350 -0.005 0.000 0.298 65 T C 0.082 174.732 174.700 -0.083 0.000 0.962 65 T CA -0.486 61.496 62.100 -0.196 0.000 0.972 65 T CB 0.224 68.995 68.868 -0.162 0.000 0.928 65 T HN 0.469 nan 8.240 nan 0.000 0.474 66 N N 3.947 122.599 118.700 -0.080 0.000 2.597 66 N HA 0.253 4.990 4.740 -0.005 0.000 0.269 66 N C 0.979 176.480 175.510 -0.015 0.000 1.204 66 N CA -0.110 52.916 53.050 -0.040 0.000 0.947 66 N CB 0.036 38.498 38.487 -0.041 0.000 1.258 66 N HN 0.837 nan 8.380 nan 0.000 0.508 67 G N -0.389 108.406 108.800 -0.008 0.000 2.606 67 G HA2 0.202 4.160 3.960 -0.005 0.000 0.213 67 G HA3 0.202 4.160 3.960 -0.005 0.000 0.213 67 G C -0.095 174.809 174.900 0.007 0.000 2.020 67 G CA 0.119 45.222 45.100 0.005 0.000 0.814 67 G HN 0.389 nan 8.290 nan 0.000 0.685 72 K N 1.450 121.909 120.400 0.099 0.000 2.637 72 K HA 0.621 4.938 4.320 -0.005 0.000 0.248 72 K C -1.679 174.928 176.600 0.011 0.000 0.971 72 K CA -0.431 55.914 56.287 0.098 0.000 0.858 72 K CB 1.023 33.547 32.500 0.041 0.000 1.170 72 K HN 0.509 nan 8.250 nan 0.000 0.443 73 K N 3.276 123.634 120.400 -0.071 0.000 2.439 73 K HA 0.383 4.700 4.320 -0.005 0.000 0.260 73 K C 0.217 176.727 176.600 -0.150 0.000 1.032 73 K CA -0.896 55.234 56.287 -0.261 0.000 0.882 73 K CB 1.463 33.599 32.500 -0.608 0.000 1.420 73 K HN 0.284 nan 8.250 nan 0.000 0.455 74 L N 0.396 121.575 121.223 -0.073 0.000 2.084 74 L HA 0.166 4.503 4.340 -0.005 0.000 0.202 74 L C 0.191 177.120 176.870 0.098 0.000 1.074 74 L CA 0.903 55.772 54.840 0.049 0.000 0.757 74 L CB 0.257 42.376 42.059 0.101 0.000 0.918 74 L HN 0.291 nan 8.230 nan 0.000 0.444 75 L N -0.133 121.136 121.223 0.077 0.000 2.319 75 L HA 0.334 4.671 4.340 -0.005 0.000 0.281 75 L C -0.772 176.160 176.870 0.103 0.000 1.005 75 L CA -0.497 54.446 54.840 0.171 0.000 0.828 75 L CB 1.380 43.519 42.059 0.134 0.000 1.227 75 L HN 0.103 nan 8.230 nan 0.000 0.415 76 H N 3.834 123.086 119.070 0.303 0.000 2.517 76 H HA 0.229 4.783 4.556 -0.005 0.000 0.317 76 H C -1.212 174.400 175.328 0.474 0.000 1.080 76 H CA -0.243 55.980 56.048 0.291 0.000 1.301 76 H CB 1.785 31.658 29.762 0.186 0.000 1.425 76 H HN 0.624 nan 8.280 nan 0.000 0.471 77 W N 2.970 124.443 121.300 0.288 0.000 3.089 77 W HA 0.483 5.141 4.660 -0.004 0.000 0.333 77 W C -2.090 174.559 176.519 0.217 0.000 1.053 77 W CA -0.484 57.042 57.345 0.302 0.000 1.257 77 W CB 1.237 30.945 29.460 0.413 0.000 1.281 77 W HN 0.706 nan 8.180 nan 0.000 0.427 78 A N 3.816 126.392 122.820 -0.407 0.000 2.586 78 A HA 0.449 4.766 4.320 -0.005 0.000 0.290 78 A C -1.259 176.039 177.584 -0.477 0.000 1.086 78 A CA -0.658 51.134 52.037 -0.408 0.000 0.665 78 A CB 1.512 20.449 19.000 -0.105 0.000 1.279 78 A HN 0.386 nan 8.150 nan 0.000 0.423 79 D N 0.308 120.458 120.400 -0.418 0.000 2.424 79 D HA 0.396 5.034 4.640 -0.005 0.000 0.244 79 D C -0.260 175.802 176.300 -0.397 0.000 1.134 79 D CA 1.193 54.842 54.000 -0.586 0.000 0.881 79 D CB 0.069 40.427 40.800 -0.737 0.000 1.191 79 D HN 0.534 nan 8.370 nan 0.000 0.445 80 Y N -1.731 118.535 120.300 -0.056 0.000 4.604 80 Y HA -0.264 4.284 4.550 -0.005 0.000 0.230 80 Y C 0.459 176.364 175.900 0.008 0.000 1.066 80 Y CA -0.154 57.939 58.100 -0.012 0.000 1.990 80 Y CB -2.190 36.267 38.460 -0.006 0.000 1.619 80 Y HN 0.321 nan 8.280 nan 0.000 0.649 81 L N 1.281 122.548 121.223 0.074 0.000 2.416 81 L HA 0.348 4.685 4.340 -0.005 0.000 0.272 81 L C 1.077 178.028 176.870 0.134 0.000 1.161 81 L CA 0.230 55.128 54.840 0.097 0.000 0.845 81 L CB 0.311 42.420 42.059 0.083 0.000 1.119 81 L HN 0.291 nan 8.230 nan 0.000 0.464 82 L N 3.620 124.931 121.223 0.147 0.000 4.001 82 L HA -0.266 4.071 4.340 -0.005 0.000 0.413 82 L C 0.464 177.413 176.870 0.131 0.000 1.185 82 L CA 0.642 55.584 54.840 0.170 0.000 0.963 82 L CB -2.043 40.147 42.059 0.219 0.000 1.976 82 L HN 0.919 nan 8.230 nan 0.000 0.939 83 D N 0.007 120.482 120.400 0.126 0.000 2.772 83 D HA -0.176 4.461 4.640 -0.005 0.000 0.233 83 D C 0.545 176.922 176.300 0.130 0.000 1.143 83 D CA 1.262 55.331 54.000 0.114 0.000 0.700 83 D CB -0.337 40.507 40.800 0.074 0.000 1.076 83 D HN 0.557 nan 8.370 nan 0.000 0.430 84 S N -0.604 115.188 115.700 0.154 0.000 2.576 84 S HA 0.102 4.569 4.470 -0.005 0.000 0.276 84 S C 1.158 175.874 174.600 0.193 0.000 1.339 84 S CA -0.127 58.159 58.200 0.144 0.000 1.039 84 S CB 0.883 64.150 63.200 0.110 0.000 0.902 84 S HN 0.177 nan 8.310 nan 0.000 0.516 85 D N 2.282 122.774 120.400 0.153 0.000 2.219 85 D HA -0.014 4.623 4.640 -0.005 0.000 0.205 85 D C 1.025 177.436 176.300 0.186 0.000 0.970 85 D CA 1.402 55.505 54.000 0.173 0.000 0.851 85 D CB -0.044 40.824 40.800 0.113 0.000 0.943 85 D HN 0.768 nan 8.370 nan 0.000 0.488 86 N N -1.004 117.739 118.700 0.072 0.000 2.342 86 N HA 0.078 4.815 4.740 -0.005 0.000 0.128 86 N C -0.219 175.170 175.510 -0.201 0.000 1.745 86 N CA -0.505 52.498 53.050 -0.078 0.000 1.221 86 N CB 0.492 38.965 38.487 -0.023 0.000 1.349 86 N HN -0.364 nan 8.380 nan 0.000 0.294 87 K N 0.047 120.351 120.400 -0.161 0.000 2.202 87 K HA 0.519 4.837 4.320 -0.005 0.000 0.264 87 K C -0.195 176.344 176.600 -0.102 0.000 1.010 87 K CA -0.146 55.962 56.287 -0.297 0.000 0.940 87 K CB 0.875 33.165 32.500 -0.349 0.000 0.983 87 K HN 0.658 nan 8.250 nan 0.000 0.475 88 G N 1.381 110.087 108.800 -0.155 0.000 2.638 88 G HA2 0.617 4.574 3.960 -0.005 0.000 0.302 88 G HA3 0.617 4.574 3.960 -0.005 0.000 0.302 88 G C -1.314 173.778 174.900 0.321 0.000 1.365 88 G CA -0.527 44.653 45.100 0.133 0.000 0.987 88 G HN 0.513 nan 8.290 nan 0.000 0.495 89 I N 1.429 122.333 120.570 0.557 0.000 2.689 89 I HA 0.808 4.975 4.170 -0.005 0.000 0.299 89 I C -0.791 175.659 176.117 0.554 0.000 1.059 89 I CA -1.456 60.286 61.300 0.737 0.000 1.055 89 I CB 2.209 40.768 38.000 0.930 0.000 1.243 89 I HN 0.537 nan 8.210 nan 0.000 0.425 90 M N 7.841 127.764 119.600 0.537 0.000 2.365 90 M HA 0.514 4.991 4.480 -0.005 0.000 0.287 90 M C -2.075 174.468 176.300 0.406 0.000 1.154 90 M CA -0.410 55.050 55.300 0.266 0.000 0.941 90 M CB 1.881 34.497 32.600 0.028 0.000 1.704 90 M HN 0.553 nan 8.290 nan 0.000 0.479 91 F N 1.606 121.628 119.950 0.120 0.000 2.773 91 F HA 0.918 5.442 4.527 -0.005 0.000 0.314 91 F C -1.307 174.514 175.800 0.036 0.000 1.160 91 F CA -1.168 56.892 58.000 0.099 0.000 0.920 91 F CB 0.506 39.546 39.000 0.067 0.000 1.323 91 F HN 0.607 nan 8.300 nan 0.000 0.457 92 A N 1.589 124.552 122.820 0.239 0.000 2.354 92 A HA 0.780 5.097 4.320 -0.005 0.000 0.269 92 A C -0.425 177.281 177.584 0.205 0.000 1.109 92 A CA -0.601 51.507 52.037 0.119 0.000 0.800 92 A CB 0.767 19.820 19.000 0.088 0.000 1.045 92 A HN 0.867 nan 8.150 nan 0.000 0.489 93 R N 1.423 121.992 120.500 0.116 0.000 2.686 93 R HA 0.579 4.916 4.340 -0.005 0.000 0.283 93 R C -2.066 174.279 176.300 0.074 0.000 0.978 93 R CA -0.792 55.394 56.100 0.143 0.000 0.897 93 R CB 1.434 31.813 30.300 0.131 0.000 1.192 93 R HN 0.600 nan 8.270 nan 0.000 0.457 94 L N 3.012 124.271 121.223 0.061 0.000 2.276 94 L HA 0.549 4.886 4.340 -0.005 0.000 0.286 94 L C -0.511 176.279 176.870 -0.132 0.000 1.024 94 L CA 0.016 54.804 54.840 -0.088 0.000 0.826 94 L CB 1.526 43.545 42.059 -0.065 0.000 1.211 94 L HN 0.741 nan 8.230 nan 0.000 0.422 95 G N 3.094 111.771 108.800 -0.205 0.000 2.379 95 G HA2 0.411 4.368 3.960 -0.005 0.000 0.327 95 G HA3 0.411 4.368 3.960 -0.005 0.000 0.327 95 G C -0.596 174.140 174.900 -0.273 0.000 1.145 95 G CA -0.334 44.716 45.100 -0.084 0.000 0.905 95 G HN 0.843 nan 8.290 nan 0.000 0.466 96 W N -0.713 120.559 121.300 -0.046 0.000 2.866 96 W HA 0.244 4.902 4.660 -0.002 0.000 0.258 96 W C 1.019 177.331 176.519 -0.345 0.000 1.183 96 W CA -0.037 57.163 57.345 -0.242 0.000 1.451 96 W CB 0.470 29.650 29.460 -0.467 0.000 0.959 96 W HN 0.482 nan 8.180 nan 0.000 0.622 97 H N 1.916 121.153 119.070 0.279 0.000 2.533 97 H HA 0.165 4.718 4.556 -0.005 0.000 0.281 97 H C -0.248 175.144 175.328 0.106 0.000 1.238 97 H CA -0.293 55.854 56.048 0.164 0.000 1.024 97 H CB -1.151 28.690 29.762 0.131 0.000 1.604 97 H HN 0.057 nan 8.280 nan 0.000 0.531 98 N N 2.073 120.867 118.700 0.158 0.000 2.434 98 N HA -0.024 4.713 4.740 -0.005 0.000 0.268 98 N C -1.629 173.930 175.510 0.082 0.000 1.256 98 N CA -1.179 51.945 53.050 0.123 0.000 0.914 98 N CB 1.317 39.887 38.487 0.140 0.000 1.088 98 N HN 0.166 nan 8.380 nan 0.000 0.478 99 P HA -0.156 nan 4.420 nan 0.000 0.218 99 P C 1.214 178.532 177.300 0.030 0.000 1.152 99 P CA 1.037 64.167 63.100 0.049 0.000 0.826 99 P CB 0.514 32.239 31.700 0.043 0.000 0.790 100 Q N -0.107 119.721 119.800 0.045 0.000 1.965 100 Q HA -0.110 4.227 4.340 -0.005 0.000 0.200 100 Q C 0.931 176.921 176.000 -0.016 0.000 0.981 100 Q CA 1.210 57.035 55.803 0.036 0.000 0.834 100 Q CB -0.038 28.749 28.738 0.081 0.000 0.900 100 Q HN 0.311 nan 8.270 nan 0.000 0.426 101 Q N -0.132 119.642 119.800 -0.044 0.000 2.185 101 Q HA 0.281 4.618 4.340 -0.005 0.000 0.225 101 Q C -0.989 174.780 176.000 -0.385 0.000 0.983 101 Q CA -0.135 55.520 55.803 -0.247 0.000 0.950 101 Q CB 1.406 30.000 28.738 -0.240 0.000 1.176 101 Q HN 0.170 nan 8.270 nan 0.000 0.510 102 Q N 1.328 120.692 119.800 -0.727 0.000 3.147 102 Q HA 0.297 4.634 4.340 -0.005 0.000 0.224 102 Q C -1.686 173.951 176.000 -0.605 0.000 0.901 102 Q CA -0.138 55.372 55.803 -0.489 0.000 0.729 102 Q CB 0.762 29.362 28.738 -0.230 0.000 1.363 102 Q HN 0.421 nan 8.270 nan 0.000 0.467 103 F N 0.800 120.758 119.950 0.013 0.000 2.427 103 F HA 0.421 4.945 4.527 -0.005 0.000 0.348 103 F C -1.673 174.131 175.800 0.006 0.000 1.125 103 F CA -2.343 55.657 58.000 -0.001 0.000 0.989 103 F CB 0.970 39.952 39.000 -0.030 0.000 1.165 103 F HN 0.237 nan 8.300 nan 0.000 0.442 104 P HA -0.105 nan 4.420 nan 0.000 0.217 104 P C 1.545 178.971 177.300 0.211 0.000 1.150 104 P CA 1.090 64.287 63.100 0.162 0.000 0.832 104 P CB 0.266 32.045 31.700 0.131 0.000 0.787 105 R N -0.807 119.780 120.500 0.145 0.000 2.235 105 R HA 0.174 4.511 4.340 -0.005 0.000 0.213 105 R C 0.854 176.975 176.300 -0.298 0.000 1.059 105 R CA 1.016 57.165 56.100 0.082 0.000 0.997 105 R CB -0.975 29.344 30.300 0.032 0.000 0.884 105 R HN 0.286 nan 8.270 nan 0.000 0.462 106 G N 1.955 110.553 108.800 -0.337 0.000 3.367 106 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.686 106 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.686 106 G C -1.115 173.501 174.900 -0.473 0.000 1.146 106 G CA -0.645 43.992 45.100 -0.772 0.000 0.913 106 G HN 0.137 nan 8.290 nan 0.000 0.554 107 E N 0.697 120.745 120.200 -0.252 0.000 2.338 107 E HA 0.524 4.871 4.350 -0.005 0.000 0.272 107 E C 0.473 176.951 176.600 -0.203 0.000 1.029 107 E CA -0.384 55.882 56.400 -0.222 0.000 0.872 107 E CB 1.300 31.006 29.700 0.010 0.000 1.015 107 E HN 0.751 nan 8.360 nan 0.000 0.417 108 V N 5.230 125.024 119.914 -0.199 0.000 2.407 108 V HA 0.464 4.581 4.120 -0.005 0.000 0.278 108 V C 0.122 176.173 176.094 -0.071 0.000 1.037 108 V CA -0.110 62.118 62.300 -0.120 0.000 0.900 108 V CB 0.930 32.683 31.823 -0.117 0.000 0.983 108 V HN 0.904 nan 8.190 nan 0.000 0.459 109 T N 1.624 116.178 114.554 -0.001 0.000 2.903 109 T HA 0.569 4.916 4.350 -0.005 0.000 0.299 109 T C -0.768 173.951 174.700 0.032 0.000 1.093 109 T CA -1.017 61.088 62.100 0.008 0.000 1.002 109 T CB 2.008 70.936 68.868 0.099 0.000 1.127 109 T HN 0.526 nan 8.240 nan 0.000 0.488 110 K N 1.229 121.611 120.400 -0.030 0.000 2.218 110 K HA 0.631 4.948 4.320 -0.005 0.000 0.276 110 K C -0.314 176.377 176.600 0.152 0.000 1.022 110 K CA -0.629 55.613 56.287 -0.074 0.000 0.946 110 K CB 0.612 32.913 32.500 -0.332 0.000 1.000 110 K HN 0.706 nan 8.250 nan 0.000 0.468 111 V N -0.464 119.434 119.914 -0.027 0.000 3.130 111 V HA 0.973 5.090 4.120 -0.005 0.000 0.310 111 V C -0.355 175.629 176.094 -0.184 0.000 1.158 111 V CA -0.549 61.769 62.300 0.031 0.000 1.029 111 V CB 1.679 33.367 31.823 -0.225 0.000 1.057 111 V HN 0.896 nan 8.190 nan 0.000 0.436 112 G N -0.015 108.771 108.800 -0.023 0.000 2.623 112 G HA2 0.690 4.647 3.960 -0.005 0.000 0.290 112 G HA3 0.690 4.647 3.960 -0.005 0.000 0.290 112 G C -2.535 172.333 174.900 -0.054 0.000 1.437 112 G CA -0.663 44.480 45.100 0.071 0.000 0.798 112 G HN 0.828 nan 8.290 nan 0.000 0.488 113 Y N -0.412 120.038 120.300 0.250 0.000 2.545 113 Y HA 0.810 5.357 4.550 -0.005 0.000 0.348 113 Y C 0.582 176.635 175.900 0.254 0.000 1.002 113 Y CA -0.731 57.524 58.100 0.259 0.000 1.039 113 Y CB 2.792 41.462 38.460 0.350 0.000 1.271 113 Y HN 0.945 nan 8.280 nan 0.000 0.467 114 R N 0.798 121.504 120.500 0.343 0.000 2.741 114 R HA 0.744 5.081 4.340 -0.005 0.000 0.274 114 R C -2.325 174.097 176.300 0.204 0.000 1.029 114 R CA -0.915 55.333 56.100 0.247 0.000 0.880 114 R CB 1.355 31.761 30.300 0.176 0.000 1.264 114 R HN 0.600 nan 8.270 nan 0.000 0.465 115 I N 0.807 121.472 120.570 0.157 0.000 2.406 115 I HA 0.451 4.618 4.170 -0.005 0.000 0.290 115 I C -0.948 175.230 176.117 0.101 0.000 0.999 115 I CA -1.016 60.359 61.300 0.125 0.000 1.124 115 I CB 2.024 40.093 38.000 0.115 0.000 1.289 115 I HN 0.552 nan 8.210 nan 0.000 0.441 116 K N 4.988 125.438 120.400 0.083 0.000 2.535 116 K HA 0.296 4.614 4.320 -0.005 0.000 0.250 116 K C -0.926 175.706 176.600 0.053 0.000 0.948 116 K CA -0.345 55.982 56.287 0.066 0.000 0.796 116 K CB 0.960 33.493 32.500 0.055 0.000 1.216 116 K HN 0.492 nan 8.250 nan 0.000 0.432 117 D N 4.122 124.551 120.400 0.048 0.000 2.689 117 D HA -0.203 4.434 4.640 -0.005 0.000 0.237 117 D C -0.837 175.487 176.300 0.039 0.000 1.148 117 D CA 1.466 55.489 54.000 0.038 0.000 0.656 117 D CB -0.636 40.181 40.800 0.029 0.000 1.050 117 D HN 0.916 nan 8.370 nan 0.000 0.426 118 E N -1.795 118.433 120.200 0.047 0.000 2.440 118 E HA -0.299 4.048 4.350 -0.005 0.000 0.246 118 E C 0.090 176.720 176.600 0.050 0.000 1.165 118 E CA 0.860 57.288 56.400 0.047 0.000 0.726 118 E CB -0.690 29.031 29.700 0.035 0.000 1.271 118 E HN 0.510 nan 8.360 nan 0.000 0.397 119 R N 0.392 120.927 120.500 0.059 0.000 2.599 119 R HA 0.434 4.771 4.340 -0.005 0.000 0.295 119 R C -0.505 175.849 176.300 0.090 0.000 0.963 119 R CA -1.102 55.037 56.100 0.065 0.000 0.883 119 R CB 1.402 31.734 30.300 0.053 0.000 1.171 119 R HN -0.016 nan 8.270 nan 0.000 0.450 120 L N 2.596 123.884 121.223 0.109 0.000 2.410 120 L HA 0.169 4.506 4.340 -0.005 0.000 0.273 120 L C -0.567 176.396 176.870 0.154 0.000 1.144 120 L CA 0.825 55.761 54.840 0.159 0.000 0.863 120 L CB 0.354 42.521 42.059 0.181 0.000 1.140 120 L HN 0.569 nan 8.230 nan 0.000 0.463 121 E N 5.001 125.296 120.200 0.157 0.000 2.248 121 E HA 0.382 4.729 4.350 -0.005 0.000 0.267 121 E C -1.083 175.522 176.600 0.009 0.000 0.877 121 E CA -0.944 55.502 56.400 0.077 0.000 0.759 121 E CB 2.128 31.851 29.700 0.038 0.000 1.182 121 E HN 0.500 nan 8.360 nan 0.000 0.418 122 R N 2.210 122.631 120.500 -0.132 0.000 2.297 122 R HA 0.373 4.710 4.340 -0.005 0.000 0.308 122 R C -1.088 175.037 176.300 -0.292 0.000 1.029 122 R CA -0.368 55.464 56.100 -0.446 0.000 0.929 122 R CB 0.819 30.849 30.300 -0.450 0.000 1.046 122 R HN 0.259 nan 8.270 nan 0.000 0.461 123 V N 5.113 124.841 119.914 -0.309 0.000 2.459 123 V HA 0.418 4.535 4.120 -0.005 0.000 0.295 123 V C -0.968 174.963 176.094 -0.272 0.000 1.029 123 V CA -0.741 61.355 62.300 -0.340 0.000 0.874 123 V CB 1.339 32.929 31.823 -0.388 0.000 0.985 123 V HN 0.780 nan 8.190 nan 0.000 0.438 124 W N 5.606 126.554 121.300 -0.588 0.000 2.839 124 W HA 0.593 5.251 4.660 -0.004 0.000 0.334 124 W C -1.318 174.947 176.519 -0.424 0.000 1.064 124 W CA -1.644 55.502 57.345 -0.333 0.000 1.236 124 W CB 1.498 30.822 29.460 -0.227 0.000 1.405 124 W HN 0.515 nan 8.180 nan 0.000 0.478 125 W N 7.046 128.016 121.300 -0.550 0.000 2.294 125 W HA 0.258 4.915 4.660 -0.005 0.000 0.314 125 W C 0.998 176.875 176.519 -1.069 0.000 1.044 125 W CA -0.626 56.351 57.345 -0.613 0.000 1.284 125 W CB 1.485 30.740 29.460 -0.342 0.000 1.231 125 W HN 0.434 nan 8.180 nan 0.000 0.419 126 R N 1.258 121.116 120.500 -1.069 0.000 2.093 126 R HA -0.043 4.294 4.340 -0.005 0.000 0.224 126 R C -0.192 175.536 176.300 -0.952 0.000 1.101 126 R CA 1.215 56.465 56.100 -1.416 0.000 0.979 126 R CB 0.076 29.383 30.300 -1.655 0.000 0.877 126 R HN 0.276 nan 8.270 nan 0.000 0.441 127 Y N -0.084 120.084 120.300 -0.221 0.000 2.567 127 Y HA 0.397 4.944 4.550 -0.005 0.000 0.333 127 Y C -2.043 173.803 175.900 -0.090 0.000 1.106 127 Y CA -3.712 54.314 58.100 -0.123 0.000 1.157 127 Y CB -0.045 38.364 38.460 -0.086 0.000 1.277 127 Y HN -0.170 nan 8.280 nan 0.000 0.490 128 P HA 0.024 nan 4.420 nan 0.000 0.271 128 P C -0.866 176.440 177.300 0.010 0.000 1.233 128 P CA -0.241 62.863 63.100 0.007 0.000 0.789 128 P CB 0.572 32.268 31.700 -0.007 0.000 0.951 129 D N 0.574 120.954 120.400 -0.033 0.000 2.383 129 D HA 0.209 4.847 4.640 -0.005 0.000 0.252 129 D C -0.185 176.103 176.300 -0.020 0.000 1.166 129 D CA 0.824 54.802 54.000 -0.037 0.000 0.879 129 D CB 0.232 40.984 40.800 -0.079 0.000 1.164 129 D HN 0.214 nan 8.370 nan 0.000 0.462 130 T N 2.540 117.090 114.554 -0.007 0.000 2.909 130 T HA 0.286 4.633 4.350 -0.005 0.000 0.299 130 T C -1.802 172.894 174.700 -0.006 0.000 1.073 130 T CA -1.209 60.886 62.100 -0.009 0.000 0.999 130 T CB 2.184 71.047 68.868 -0.008 0.000 1.098 130 T HN 0.020 nan 8.240 nan 0.000 0.477 131 P HA -0.030 nan 4.420 nan 0.000 0.223 131 P C 1.312 178.610 177.300 -0.003 0.000 1.144 131 P CA 0.593 63.689 63.100 -0.006 0.000 0.783 131 P CB 0.040 31.735 31.700 -0.009 0.000 0.771 132 A N -0.473 122.344 122.820 -0.004 0.000 1.877 132 A HA 0.305 4.622 4.320 -0.005 0.000 0.216 132 A C 1.338 178.927 177.584 0.008 0.000 1.186 132 A CA 1.523 53.559 52.037 -0.003 0.000 0.620 132 A CB -1.300 17.694 19.000 -0.011 0.000 0.822 132 A HN 0.391 nan 8.150 nan 0.000 0.443 133 G N -1.594 107.217 108.800 0.018 0.000 2.663 133 G HA2 0.238 4.195 3.960 -0.005 0.000 0.686 133 G HA3 0.238 4.195 3.960 -0.005 0.000 0.686 133 G C -0.624 174.307 174.900 0.052 0.000 1.288 133 G CA -0.077 45.048 45.100 0.041 0.000 0.836 133 G HN 1.434 nan 8.290 nan 0.000 0.584 134 Q N -1.166 118.685 119.800 0.085 0.000 2.501 134 Q HA 0.708 5.045 4.340 -0.005 0.000 0.288 134 Q C -0.544 175.483 176.000 0.046 0.000 1.051 134 Q CA -0.926 54.929 55.803 0.087 0.000 0.788 134 Q CB 2.076 30.907 28.738 0.156 0.000 1.469 134 Q HN 0.724 nan 8.270 nan 0.000 0.416 135 E N 0.844 121.058 120.200 0.022 0.000 2.104 135 E HA 0.266 4.613 4.350 -0.005 0.000 0.278 135 E C -0.399 176.115 176.600 -0.143 0.000 1.127 135 E CA -0.213 56.164 56.400 -0.038 0.000 0.897 135 E CB 0.350 30.043 29.700 -0.012 0.000 1.043 135 E HN 0.700 nan 8.360 nan 0.000 0.410 136 G N 2.661 111.308 108.800 -0.255 0.000 2.467 136 G HA2 0.261 4.218 3.960 -0.005 0.000 0.257 136 G HA3 0.261 4.218 3.960 -0.005 0.000 0.257 136 G C -0.324 174.364 174.900 -0.353 0.000 1.227 136 G CA -0.574 44.210 45.100 -0.526 0.000 0.835 136 G HN 0.429 nan 8.290 nan 0.000 0.556 137 V N 2.615 122.317 119.914 -0.353 0.000 2.304 137 V HA 0.181 4.298 4.120 -0.005 0.000 0.269 137 V C 0.136 176.126 176.094 -0.172 0.000 1.036 137 V CA -0.583 61.622 62.300 -0.158 0.000 0.840 137 V CB 0.995 32.828 31.823 0.017 0.000 1.036 137 V HN 0.453 nan 8.190 nan 0.000 0.466 138 V N 4.646 124.469 119.914 -0.151 0.000 2.383 138 V HA 0.416 4.533 4.120 -0.005 0.000 0.275 138 V C 0.432 176.480 176.094 -0.077 0.000 1.036 138 V CA -0.011 62.211 62.300 -0.130 0.000 0.889 138 V CB 1.528 33.285 31.823 -0.110 0.000 0.985 138 V HN 0.903 nan 8.190 nan 0.000 0.459 139 T N 7.841 122.350 114.554 -0.075 0.000 2.847 139 T HA 0.395 4.742 4.350 -0.005 0.000 0.291 139 T C -2.748 171.938 174.700 -0.023 0.000 0.998 139 T CA -1.244 60.829 62.100 -0.046 0.000 0.967 139 T CB 1.861 70.696 68.868 -0.055 0.000 0.954 139 T HN 0.445 nan 8.240 nan 0.000 0.441 140 P HA 0.251 nan 4.420 nan 0.000 0.276 140 P C 0.031 177.354 177.300 0.039 0.000 1.253 140 P CA -0.434 62.681 63.100 0.025 0.000 0.766 140 P CB 1.201 32.915 31.700 0.023 0.000 0.845 141 L N 3.749 125.015 121.223 0.071 0.000 2.269 141 L HA 0.254 4.591 4.340 -0.005 0.000 0.200 141 L C 0.842 177.761 176.870 0.082 0.000 1.069 141 L CA 1.228 56.121 54.840 0.088 0.000 0.804 141 L CB -0.447 41.703 42.059 0.151 0.000 0.987 141 L HN 0.307 nan 8.230 nan 0.000 0.468 142 L N -0.993 120.284 121.223 0.090 0.000 2.438 142 L HA 0.457 4.794 4.340 -0.005 0.000 0.270 142 L C 0.019 176.930 176.870 0.068 0.000 0.972 142 L CA -0.365 54.522 54.840 0.079 0.000 0.831 142 L CB 1.625 43.739 42.059 0.092 0.000 1.273 142 L HN 0.140 nan 8.230 nan 0.000 0.405 143 S N 1.830 117.562 115.700 0.052 0.000 2.655 143 S HA 0.384 4.851 4.470 -0.005 0.000 0.265 143 S C -0.138 174.484 174.600 0.037 0.000 1.240 143 S CA -0.296 57.928 58.200 0.040 0.000 0.986 143 S CB 0.674 63.891 63.200 0.028 0.000 0.985 143 S HN 0.712 nan 8.310 nan 0.000 0.562 144 D N -0.569 119.847 120.400 0.027 0.000 2.686 144 D HA -0.111 4.527 4.640 -0.005 0.000 0.235 144 D C -1.030 175.288 176.300 0.030 0.000 1.160 144 D CA 0.583 54.594 54.000 0.018 0.000 0.645 144 D CB -1.387 39.410 40.800 -0.004 0.000 1.039 144 D HN 0.417 nan 8.370 nan 0.000 0.423 145 V N 0.655 120.596 119.914 0.045 0.000 2.334 145 V HA 0.117 4.235 4.120 -0.005 0.000 0.281 145 V C 1.405 177.533 176.094 0.055 0.000 1.016 145 V CA -0.553 61.780 62.300 0.055 0.000 0.832 145 V CB 1.843 33.710 31.823 0.074 0.000 0.999 145 V HN 0.048 nan 8.190 nan 0.000 0.439 146 E N 2.864 123.092 120.200 0.047 0.000 2.016 146 E HA -0.029 4.318 4.350 -0.005 0.000 0.190 146 E C 0.674 177.308 176.600 0.057 0.000 0.985 146 E CA 0.830 57.258 56.400 0.047 0.000 0.802 146 E CB 0.552 30.274 29.700 0.036 0.000 0.762 146 E HN 0.748 nan 8.360 nan 0.000 0.448 147 E N 0.377 120.613 120.200 0.059 0.000 2.266 147 E HA 0.367 4.714 4.350 -0.005 0.000 0.268 147 E C -1.765 174.888 176.600 0.089 0.000 0.879 147 E CA -0.668 55.773 56.400 0.069 0.000 0.762 147 E CB 1.605 31.338 29.700 0.056 0.000 1.199 147 E HN -0.087 nan 8.360 nan 0.000 0.422 148 L N 4.009 125.307 121.223 0.125 0.000 2.322 148 L HA 0.589 4.926 4.340 -0.005 0.000 0.281 148 L C -1.395 175.627 176.870 0.254 0.000 1.014 148 L CA -0.326 54.621 54.840 0.177 0.000 0.815 148 L CB 1.487 43.692 42.059 0.243 0.000 1.247 148 L HN 0.473 nan 8.230 nan 0.000 0.421 149 N N 3.403 122.226 118.700 0.204 0.000 2.264 149 N HA 0.644 5.381 4.740 -0.005 0.000 0.288 149 N C -2.037 173.425 175.510 -0.081 0.000 1.094 149 N CA -0.252 52.933 53.050 0.226 0.000 0.817 149 N CB 2.488 41.037 38.487 0.104 0.000 1.604 149 N HN 0.378 nan 8.380 nan 0.000 0.473 150 V N 2.883 122.551 119.914 -0.409 0.000 2.686 150 V HA 0.595 4.712 4.120 -0.005 0.000 0.306 150 V C -0.318 175.210 176.094 -0.943 0.000 1.065 150 V CA -0.723 61.045 62.300 -0.888 0.000 0.894 150 V CB 2.033 33.044 31.823 -1.353 0.000 1.004 150 V HN 0.561 nan 8.190 nan 0.000 0.424 151 R N 3.000 123.032 120.500 -0.781 0.000 2.740 151 R HA 0.756 5.093 4.340 -0.005 0.000 0.282 151 R C -1.712 174.342 176.300 -0.410 0.000 0.969 151 R CA -0.486 55.340 56.100 -0.457 0.000 0.918 151 R CB 2.317 32.514 30.300 -0.171 0.000 1.175 151 R HN 0.568 nan 8.270 nan 0.000 0.464 152 F N 1.315 121.384 119.950 0.198 0.000 2.482 152 F HA 0.299 4.823 4.527 -0.005 0.000 0.331 152 F C -0.495 175.300 175.800 -0.007 0.000 1.115 152 F CA -0.918 57.096 58.000 0.023 0.000 0.955 152 F CB 1.202 40.072 39.000 -0.217 0.000 1.136 152 F HN 0.384 nan 8.300 nan 0.000 0.452 153 Y N 3.312 123.375 120.300 -0.394 0.000 2.385 153 Y HA 0.209 4.756 4.550 -0.004 0.000 0.341 153 Y C 0.915 176.575 175.900 -0.400 0.000 0.965 153 Y CA -1.278 56.346 58.100 -0.793 0.000 1.180 153 Y CB 0.634 38.139 38.460 -1.592 0.000 1.139 153 Y HN 0.715 nan 8.280 nan 0.000 0.502 154 D N 1.847 121.964 120.400 -0.473 0.000 2.269 154 D HA 0.106 4.744 4.640 -0.005 0.000 0.208 154 D C 1.611 177.730 176.300 -0.302 0.000 0.963 154 D CA 1.335 55.242 54.000 -0.155 0.000 0.864 154 D CB 0.280 41.102 40.800 0.037 0.000 0.936 154 D HN 0.751 nan 8.370 nan 0.000 0.505 155 G N -0.492 107.843 108.800 -0.775 0.000 3.382 155 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.214 155 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.214 155 G C 0.995 175.538 174.900 -0.596 0.000 1.025 155 G CA 0.014 44.830 45.100 -0.474 0.000 0.869 155 G HN 0.260 nan 8.290 nan 0.000 0.458 156 K N -0.576 119.364 120.400 -0.766 0.000 2.529 156 K HA 0.335 4.652 4.320 -0.005 0.000 0.215 156 K C 0.372 176.752 176.600 -0.366 0.000 1.286 156 K CA 0.046 56.095 56.287 -0.398 0.000 0.997 156 K CB 1.715 34.112 32.500 -0.171 0.000 1.063 156 K HN 0.300 nan 8.250 nan 0.000 0.590 157 Q N -0.132 119.280 119.800 -0.646 0.000 2.386 157 Q HA 0.200 4.537 4.340 -0.005 0.000 0.274 157 Q C -1.898 173.987 176.000 -0.193 0.000 1.011 157 Q CA -0.679 55.002 55.803 -0.203 0.000 0.867 157 Q CB 1.494 30.194 28.738 -0.063 0.000 1.409 157 Q HN 0.048 nan 8.270 nan 0.000 0.395 158 W N 4.969 126.367 121.300 0.164 0.000 2.311 158 W HA 0.437 5.093 4.660 -0.006 0.000 0.310 158 W C 0.260 176.849 176.519 0.116 0.000 1.274 158 W CA -0.280 57.163 57.345 0.164 0.000 1.215 158 W CB 0.417 29.953 29.460 0.127 0.000 1.227 158 W HN 0.436 nan 8.180 nan 0.000 0.523 159 I N -0.052 120.739 120.570 0.369 0.000 3.023 159 I HA 0.510 4.677 4.170 -0.005 0.000 0.312 159 I C 0.593 176.932 176.117 0.370 0.000 1.056 159 I CA -1.090 60.399 61.300 0.315 0.000 1.033 159 I CB 1.726 39.895 38.000 0.282 0.000 1.233 159 I HN 0.293 nan 8.210 nan 0.000 0.462 160 N N 0.996 119.892 118.700 0.327 0.000 2.405 160 N HA 0.020 4.757 4.740 -0.005 0.000 0.175 160 N C -0.059 175.764 175.510 0.520 0.000 1.051 160 N CA 0.477 53.740 53.050 0.354 0.000 0.899 160 N CB 0.170 38.824 38.487 0.277 0.000 1.000 160 N HN 0.793 nan 8.380 nan 0.000 0.451 161 E N -1.418 119.067 120.200 0.475 0.000 2.393 161 E HA 0.263 4.610 4.350 -0.005 0.000 0.265 161 E C -1.150 175.609 176.600 0.266 0.000 0.941 161 E CA -0.885 55.786 56.400 0.450 0.000 0.801 161 E CB 1.813 31.696 29.700 0.305 0.000 1.313 161 E HN 0.007 nan 8.360 nan 0.000 0.435 162 W N 1.862 123.011 121.300 -0.252 0.000 2.538 162 W HA 0.252 4.910 4.660 -0.004 0.000 0.291 162 W C -0.795 175.589 176.519 -0.226 0.000 1.020 162 W CA -0.514 56.572 57.345 -0.431 0.000 1.375 162 W CB 1.783 30.626 29.460 -1.028 0.000 1.247 162 W HN 0.620 nan 8.180 nan 0.000 0.377 163 S N 2.156 117.605 115.700 -0.419 0.000 2.496 163 S HA -0.111 4.356 4.470 -0.005 0.000 0.224 163 S C 0.621 174.930 174.600 -0.486 0.000 0.996 163 S CA 0.265 58.260 58.200 -0.341 0.000 0.927 163 S CB -0.162 62.898 63.200 -0.232 0.000 0.774 163 S HN 0.417 nan 8.310 nan 0.000 0.524 164 N N 2.314 120.471 118.700 -0.906 0.000 2.406 164 N HA 0.048 4.785 4.740 -0.005 0.000 0.265 164 N C 0.133 175.380 175.510 -0.438 0.000 1.203 164 N CA 0.284 52.894 53.050 -0.733 0.000 0.945 164 N CB 0.841 38.731 38.487 -0.996 0.000 1.165 164 N HN 0.094 nan 8.380 nan 0.000 0.485 165 E N 2.494 122.555 120.200 -0.231 0.000 2.478 165 E HA 0.086 4.433 4.350 -0.005 0.000 0.194 165 E C 0.970 177.543 176.600 -0.046 0.000 1.045 165 E CA 0.239 56.573 56.400 -0.109 0.000 0.868 165 E CB 0.269 29.909 29.700 -0.100 0.000 0.885 165 E HN 0.555 nan 8.360 nan 0.000 0.505 166 L N -0.853 120.336 121.223 -0.057 0.000 2.202 166 L HA 0.157 4.494 4.340 -0.005 0.000 0.205 166 L C 1.073 177.961 176.870 0.030 0.000 1.083 166 L CA 0.819 55.648 54.840 -0.019 0.000 0.790 166 L CB 0.230 42.266 42.059 -0.039 0.000 0.942 166 L HN -0.070 nan 8.230 nan 0.000 0.452 167 T N -0.917 113.678 114.554 0.069 0.000 2.903 167 T HA 0.556 4.903 4.350 -0.005 0.000 0.299 167 T C -0.606 174.294 174.700 0.333 0.000 1.093 167 T CA -0.614 61.574 62.100 0.147 0.000 1.002 167 T CB 0.736 69.674 68.868 0.116 0.000 1.127 167 T HN -0.115 nan 8.240 nan 0.000 0.488 168 L N 4.576 125.946 121.223 0.246 0.000 2.466 168 L HA 0.455 4.792 4.340 -0.005 0.000 0.257 168 L C -1.686 175.224 176.870 0.065 0.000 1.189 168 L CA -1.953 52.988 54.840 0.168 0.000 0.813 168 L CB 0.669 42.744 42.059 0.027 0.000 1.118 168 L HN 0.543 nan 8.230 nan 0.000 0.471 169 P HA 0.090 nan 4.420 nan 0.000 0.277 169 P C -0.196 176.944 177.300 -0.268 0.000 1.240 169 P CA -0.395 62.247 63.100 -0.763 0.000 0.798 169 P CB 1.215 32.076 31.700 -1.399 0.000 0.979 170 A N 2.537 125.271 122.820 -0.143 0.000 1.940 170 A HA 0.167 4.484 4.320 -0.005 0.000 0.219 170 A C 1.132 178.698 177.584 -0.030 0.000 1.176 170 A CA 1.917 53.937 52.037 -0.029 0.000 0.631 170 A CB -0.889 18.144 19.000 0.054 0.000 0.814 170 A HN 0.770 nan 8.150 nan 0.000 0.446 171 A N -1.477 121.300 122.820 -0.071 0.000 2.539 171 A HA 0.707 5.024 4.320 -0.005 0.000 0.296 171 A C -0.950 176.639 177.584 0.009 0.000 1.073 171 A CA -0.513 51.494 52.037 -0.051 0.000 0.700 171 A CB 0.987 19.896 19.000 -0.151 0.000 1.296 171 A HN 0.283 nan 8.150 nan 0.000 0.405 172 I N 1.164 121.807 120.570 0.121 0.000 2.466 172 I HA 0.441 4.608 4.170 -0.005 0.000 0.289 172 I C 0.043 176.177 176.117 0.028 0.000 1.026 172 I CA -0.510 60.828 61.300 0.063 0.000 1.078 172 I CB 2.239 40.234 38.000 -0.008 0.000 1.249 172 I HN 0.539 nan 8.210 nan 0.000 0.429 173 S N 6.250 121.873 115.700 -0.129 0.000 2.520 173 S HA 0.497 4.964 4.470 -0.005 0.000 0.324 173 S C -0.647 173.661 174.600 -0.485 0.000 1.069 173 S CA -0.504 57.447 58.200 -0.416 0.000 1.121 173 S CB 0.653 63.369 63.200 -0.807 0.000 0.971 173 S HN 0.335 nan 8.310 nan 0.000 0.463 174 V N 5.684 125.319 119.914 -0.465 0.000 2.385 174 V HA 0.407 4.524 4.120 -0.005 0.000 0.269 174 V C 0.404 176.308 176.094 -0.317 0.000 1.043 174 V CA -0.471 61.563 62.300 -0.442 0.000 0.906 174 V CB 0.998 32.498 31.823 -0.539 0.000 0.995 174 V HN 0.866 nan 8.190 nan 0.000 0.467 175 E N 5.244 125.294 120.200 -0.249 0.000 2.133 175 E HA 0.527 4.874 4.350 -0.005 0.000 0.274 175 E C -1.377 175.173 176.600 -0.084 0.000 0.930 175 E CA -0.619 55.677 56.400 -0.174 0.000 0.770 175 E CB 1.295 30.893 29.700 -0.171 0.000 1.104 175 E HN 0.616 nan 8.360 nan 0.000 0.403 176 L N 3.629 124.814 121.223 -0.063 0.000 2.296 176 L HA 0.360 4.697 4.340 -0.005 0.000 0.286 176 L C -0.152 176.720 176.870 0.004 0.000 1.023 176 L CA -0.647 54.189 54.840 -0.008 0.000 0.812 176 L CB 1.915 43.976 42.059 0.003 0.000 1.223 176 L HN 0.475 nan 8.230 nan 0.000 0.421 177 T N 4.788 119.356 114.554 0.024 0.000 2.811 177 T HA 0.444 4.791 4.350 -0.005 0.000 0.309 177 T C 0.157 174.882 174.700 0.040 0.000 1.005 177 T CA -0.393 61.724 62.100 0.027 0.000 0.955 177 T CB 0.034 68.918 68.868 0.026 0.000 0.970 177 T HN 0.264 nan 8.240 nan 0.000 0.496 178 L N 2.887 124.141 121.223 0.052 0.000 2.375 178 L HA 0.403 4.740 4.340 -0.005 0.000 0.271 178 L C 1.901 178.788 176.870 0.027 0.000 1.107 178 L CA -0.701 54.172 54.840 0.055 0.000 0.806 178 L CB 0.909 43.031 42.059 0.104 0.000 1.146 178 L HN 0.552 nan 8.230 nan 0.000 0.447 179 K N 0.884 121.286 120.400 0.003 0.000 2.097 179 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 179 K C 1.204 177.773 176.600 -0.053 0.000 1.049 179 K CA 1.989 58.265 56.287 -0.018 0.000 0.933 179 K CB 0.227 32.715 32.500 -0.020 0.000 0.717 179 K HN 0.829 nan 8.250 nan 0.000 0.442 180 D N -1.212 119.120 120.400 -0.113 0.000 2.269 180 D HA -0.131 4.506 4.640 -0.005 0.000 0.220 180 D C 1.387 177.563 176.300 -0.206 0.000 0.962 180 D CA 1.061 54.920 54.000 -0.234 0.000 0.884 180 D CB -0.606 39.930 40.800 -0.439 0.000 1.023 180 D HN 0.178 nan 8.370 nan 0.000 0.484 181 Y N 0.680 120.975 120.300 -0.008 0.000 2.510 181 Y HA 0.395 4.943 4.550 -0.004 0.000 0.273 181 Y C 1.910 177.798 175.900 -0.019 0.000 1.119 181 Y CA 0.161 58.252 58.100 -0.015 0.000 1.286 181 Y CB 0.291 38.740 38.460 -0.017 0.000 1.061 181 Y HN 0.273 nan 8.280 nan 0.000 0.542 182 G N 0.587 109.457 108.800 0.116 0.000 2.498 182 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.245 182 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.245 182 G C -0.375 174.554 174.900 0.047 0.000 1.204 182 G CA -0.574 44.562 45.100 0.061 0.000 0.933 182 G HN 0.153 nan 8.290 nan 0.000 0.574 183 K N 0.237 120.645 120.400 0.013 0.000 2.349 183 K HA 0.554 4.871 4.320 -0.005 0.000 0.288 183 K C -0.095 176.481 176.600 -0.040 0.000 1.058 183 K CA 0.187 56.463 56.287 -0.019 0.000 0.953 183 K CB 0.672 33.148 32.500 -0.040 0.000 0.997 183 K HN 0.391 nan 8.250 nan 0.000 0.477 184 I N 2.422 122.960 120.570 -0.053 0.000 2.498 184 I HA 0.383 4.550 4.170 -0.005 0.000 0.290 184 I C -0.617 175.421 176.117 -0.131 0.000 1.032 184 I CA -0.653 60.592 61.300 -0.091 0.000 1.073 184 I CB 2.037 39.992 38.000 -0.076 0.000 1.251 184 I HN 0.619 nan 8.210 nan 0.000 0.426 185 A N 6.243 128.957 122.820 -0.178 0.000 2.374 185 A HA 0.893 5.210 4.320 -0.005 0.000 0.317 185 A C -0.773 176.640 177.584 -0.285 0.000 1.094 185 A CA -0.664 51.227 52.037 -0.243 0.000 0.765 185 A CB 1.695 20.524 19.000 -0.286 0.000 1.268 185 A HN 0.757 nan 8.150 nan 0.000 0.438 186 R N 0.825 121.106 120.500 -0.366 0.000 2.538 186 R HA 0.539 4.876 4.340 -0.005 0.000 0.292 186 R C -1.259 174.617 176.300 -0.706 0.000 1.008 186 R CA -0.140 55.660 56.100 -0.499 0.000 0.896 186 R CB 1.758 31.765 30.300 -0.489 0.000 1.187 186 R HN 0.711 nan 8.270 nan 0.000 0.440 187 T N 3.976 118.150 114.554 -0.633 0.000 2.845 187 T HA 0.390 4.737 4.350 -0.005 0.000 0.288 187 T C -1.219 173.104 174.700 -0.628 0.000 0.980 187 T CA 0.017 61.823 62.100 -0.489 0.000 1.071 187 T CB 0.489 69.219 68.868 -0.230 0.000 0.941 187 T HN 0.326 nan 8.240 nan 0.000 0.487 188 Y N 1.674 121.923 120.300 -0.084 0.000 2.361 188 Y HA 0.512 5.059 4.550 -0.005 0.000 0.337 188 Y C -0.398 175.493 175.900 -0.016 0.000 0.965 188 Y CA -1.218 56.855 58.100 -0.044 0.000 1.091 188 Y CB 1.030 39.470 38.460 -0.032 0.000 1.182 188 Y HN 0.395 nan 8.280 nan 0.000 0.450 189 L N 3.422 124.724 121.223 0.130 0.000 2.331 189 L HA 0.433 4.770 4.340 -0.005 0.000 0.278 189 L C 0.510 177.431 176.870 0.084 0.000 1.106 189 L CA -0.094 54.788 54.840 0.070 0.000 0.824 189 L CB 1.075 43.155 42.059 0.035 0.000 1.142 189 L HN 0.750 nan 8.230 nan 0.000 0.443 190 T N 1.345 115.928 114.554 0.048 0.000 2.845 190 T HA 0.625 4.972 4.350 -0.005 0.000 0.288 190 T C -2.336 172.389 174.700 0.041 0.000 0.980 190 T CA -1.789 60.334 62.100 0.038 0.000 1.071 190 T CB 0.877 69.745 68.868 -0.000 0.000 0.941 190 T HN 0.275 nan 8.240 nan 0.000 0.487 191 P HA 0.383 nan 4.420 nan 0.000 0.271 191 P C -0.320 177.011 177.300 0.051 0.000 1.216 191 P CA -0.330 62.804 63.100 0.056 0.000 0.776 191 P CB 0.490 32.236 31.700 0.077 0.000 0.881 192 E N 0.728 120.956 120.200 0.046 0.000 2.248 192 E HA 0.722 5.070 4.350 -0.005 0.000 0.272 192 E C 0.010 176.639 176.600 0.049 0.000 1.008 192 E CA -0.363 56.064 56.400 0.045 0.000 0.856 192 E CB 0.953 30.675 29.700 0.038 0.000 1.120 192 E HN 0.620 nan 8.360 nan 0.000 0.397 193 G N 0.000 108.829 108.800 0.048 0.000 5.446 193 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 193 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 193 G CA 0.000 45.127 45.100 0.046 0.000 0.502 193 G HN 0.000 nan 8.290 nan 0.000 0.925