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_H DATA FIRST_RESID 32 DATA SEQUENCE ELSQERTARL NELQRALVMM DSDFRQIALR QTRTNGEXXX KKLLHWADYL DATA SEQUENCE LDSDNKGIMF ARLGWHNPQQ QFPRGEVTKV GYRIKDERLE RVWWRYPDTP DATA SEQUENCE AGQEGVVTPL LSDVEELNVR FYDGKQWINE WSNELTLPAA ISVELTLKDY DATA SEQUENCE GKIARTYLTP 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 29.702 29.700 0.003 0.000 0.812 33 L N 2.283 123.506 121.223 0.001 0.000 2.072 33 L HA -0.056 4.280 4.340 -0.007 0.000 0.205 33 L C 1.967 178.840 176.870 0.005 0.000 1.079 33 L CA 1.770 56.609 54.840 -0.000 0.000 0.752 33 L CB -0.215 41.841 42.059 -0.004 0.000 0.906 33 L HN 0.693 nan 8.230 nan 0.000 0.436 34 S N -0.706 114.998 115.700 0.007 0.000 2.368 34 S HA -0.240 4.226 4.470 -0.007 0.000 0.224 34 S C 1.849 176.458 174.600 0.015 0.000 1.029 34 S CA 1.294 59.501 58.200 0.012 0.000 0.988 34 S CB -0.089 63.117 63.200 0.010 0.000 0.838 34 S HN 0.463 nan 8.310 nan 0.000 0.462 35 Q N 0.260 120.067 119.800 0.012 0.000 2.084 35 Q HA -0.181 4.154 4.340 -0.007 0.000 0.202 35 Q C 2.201 178.211 176.000 0.017 0.000 0.978 35 Q CA 1.830 57.641 55.803 0.013 0.000 0.844 35 Q CB -0.265 28.479 28.738 0.010 0.000 0.898 35 Q HN 0.751 nan 8.270 nan 0.000 0.426 36 E N 0.927 121.136 120.200 0.015 0.000 2.077 36 E HA -0.184 4.162 4.350 -0.007 0.000 0.193 36 E C 1.808 178.425 176.600 0.029 0.000 0.989 36 E CA 1.271 57.682 56.400 0.017 0.000 0.800 36 E CB 0.044 29.749 29.700 0.009 0.000 0.746 36 E HN 0.103 nan 8.360 nan 0.000 0.452 37 R N -0.103 120.416 120.500 0.032 0.000 2.115 37 R HA 0.030 4.365 4.340 -0.007 0.000 0.226 37 R C 2.352 178.696 176.300 0.072 0.000 1.100 37 R CA 1.573 57.709 56.100 0.059 0.000 0.980 37 R CB -0.859 29.474 30.300 0.055 0.000 0.875 37 R HN 0.307 nan 8.270 nan 0.000 0.445 38 T N 1.371 115.953 114.554 0.046 0.000 2.746 38 T HA -0.078 4.268 4.350 -0.007 0.000 0.267 38 T C 1.958 176.679 174.700 0.035 0.000 1.039 38 T CA 1.450 63.572 62.100 0.036 0.000 1.142 38 T CB -0.160 68.722 68.868 0.022 0.000 0.866 38 T HN 0.325 nan 8.240 nan 0.000 0.444 39 A N 1.666 124.507 122.820 0.034 0.000 1.969 39 A HA -0.037 4.279 4.320 -0.007 0.000 0.218 39 A C 2.262 179.873 177.584 0.044 0.000 1.169 39 A CA 1.621 53.677 52.037 0.032 0.000 0.635 39 A CB -0.472 18.544 19.000 0.027 0.000 0.810 39 A HN 0.301 nan 8.150 nan 0.000 0.445 40 R N 0.270 120.809 120.500 0.065 0.000 2.081 40 R HA 0.009 4.345 4.340 -0.007 0.000 0.235 40 R C 1.784 178.142 176.300 0.097 0.000 1.131 40 R CA 1.575 57.734 56.100 0.098 0.000 0.960 40 R CB -0.814 29.572 30.300 0.144 0.000 0.856 40 R HN 0.507 nan 8.270 nan 0.000 0.436 41 L N 0.399 121.667 121.223 0.074 0.000 2.093 41 L HA -0.143 4.192 4.340 -0.007 0.000 0.208 41 L C 1.727 178.598 176.870 0.002 0.000 1.085 41 L CA 1.246 56.093 54.840 0.012 0.000 0.755 41 L CB -0.611 41.443 42.059 -0.009 0.000 0.904 41 L HN 0.242 nan 8.230 nan 0.000 0.435 42 N N 0.078 118.787 118.700 0.015 0.000 2.120 42 N HA -0.220 4.515 4.740 -0.007 0.000 0.188 42 N C 1.735 177.256 175.510 0.018 0.000 1.024 42 N CA 1.163 54.220 53.050 0.012 0.000 0.852 42 N CB -0.181 38.315 38.487 0.014 0.000 1.003 42 N HN 0.399 nan 8.380 nan 0.000 0.424 43 E N 0.326 120.544 120.200 0.029 0.000 2.077 43 E HA -0.159 4.187 4.350 -0.007 0.000 0.193 43 E C 1.847 178.468 176.600 0.035 0.000 0.989 43 E CA 0.627 57.049 56.400 0.036 0.000 0.800 43 E CB -0.058 29.670 29.700 0.047 0.000 0.746 43 E HN 0.115 nan 8.360 nan 0.000 0.452 44 L N 1.221 122.461 121.223 0.029 0.000 2.046 44 L HA -0.209 4.126 4.340 -0.007 0.000 0.208 44 L C 2.259 179.129 176.870 0.001 0.000 1.077 44 L CA 1.746 56.593 54.840 0.011 0.000 0.747 44 L CB -0.433 41.611 42.059 -0.026 0.000 0.896 44 L HN 0.144 nan 8.230 nan 0.000 0.432 45 Q N -0.418 119.380 119.800 -0.004 0.000 2.119 45 Q HA -0.175 4.161 4.340 -0.007 0.000 0.201 45 Q C 2.399 178.409 176.000 0.016 0.000 0.972 45 Q CA 1.399 57.201 55.803 -0.002 0.000 0.847 45 Q CB -0.230 28.503 28.738 -0.009 0.000 0.903 45 Q HN 0.568 nan 8.270 nan 0.000 0.433 46 R N 0.141 120.654 120.500 0.022 0.000 2.091 46 R HA -0.126 4.210 4.340 -0.007 0.000 0.238 46 R C 2.248 178.578 176.300 0.050 0.000 1.136 46 R CA 1.295 57.414 56.100 0.032 0.000 0.959 46 R CB -0.323 29.996 30.300 0.031 0.000 0.856 46 R HN 0.205 nan 8.270 nan 0.000 0.437 47 A N 1.156 124.010 122.820 0.056 0.000 1.873 47 A HA -0.117 4.198 4.320 -0.007 0.000 0.215 47 A C 2.204 179.835 177.584 0.079 0.000 1.186 47 A CA 1.074 53.159 52.037 0.081 0.000 0.616 47 A CB -0.556 18.488 19.000 0.073 0.000 0.823 47 A HN 0.169 nan 8.150 nan 0.000 0.442 48 L N -0.367 120.886 121.223 0.050 0.000 2.046 48 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 48 L C 2.488 179.411 176.870 0.089 0.000 1.077 48 L CA 1.147 56.020 54.840 0.055 0.000 0.747 48 L CB -0.606 41.463 42.059 0.017 0.000 0.896 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 V N -0.791 119.163 119.914 0.068 0.000 2.515 49 V HA -0.265 3.851 4.120 -0.007 0.000 0.250 49 V C 2.566 178.709 176.094 0.082 0.000 1.058 49 V CA 1.298 63.639 62.300 0.068 0.000 1.064 49 V CB -0.393 31.455 31.823 0.041 0.000 0.675 49 V HN 0.379 nan 8.190 nan 0.000 0.461 50 M N -1.014 118.643 119.600 0.094 0.000 2.132 50 M HA -0.115 4.361 4.480 -0.007 0.000 0.263 50 M C 2.214 178.630 176.300 0.193 0.000 1.065 50 M CA 1.885 57.258 55.300 0.122 0.000 1.122 50 M CB -0.697 31.988 32.600 0.142 0.000 1.365 50 M HN 0.335 nan 8.290 nan 0.000 0.411 51 M N -0.311 119.403 119.600 0.190 0.000 2.175 51 M HA -0.209 4.267 4.480 -0.007 0.000 0.264 51 M C 1.400 177.756 176.300 0.095 0.000 1.063 51 M CA 1.305 56.715 55.300 0.184 0.000 1.119 51 M CB -0.735 31.899 32.600 0.058 0.000 1.377 51 M HN 0.134 nan 8.290 nan 0.000 0.415 52 D N 0.389 120.850 120.400 0.101 0.000 2.123 52 D HA -0.110 4.525 4.640 -0.007 0.000 0.196 52 D C 2.037 178.362 176.300 0.042 0.000 0.992 52 D CA 1.359 55.407 54.000 0.080 0.000 0.833 52 D CB -0.308 40.588 40.800 0.160 0.000 0.954 52 D HN 0.198 nan 8.370 nan 0.000 0.455 53 S N 0.349 116.094 115.700 0.075 0.000 2.447 53 S HA -0.090 4.376 4.470 -0.007 0.000 0.233 53 S C 1.207 175.856 174.600 0.081 0.000 1.006 53 S CA 0.783 59.028 58.200 0.075 0.000 0.957 53 S CB 0.069 63.302 63.200 0.055 0.000 0.773 53 S HN 0.254 nan 8.310 nan 0.000 0.507 54 D N 0.392 120.854 120.400 0.103 0.000 2.320 54 D HA 0.130 4.766 4.640 -0.007 0.000 0.228 54 D C 1.442 177.777 176.300 0.058 0.000 0.978 54 D CA 0.709 54.792 54.000 0.138 0.000 0.905 54 D CB -0.411 40.536 40.800 0.246 0.000 1.051 54 D HN 0.334 nan 8.370 nan 0.000 0.471 55 F N 1.455 121.313 119.950 -0.153 0.000 2.365 55 F HA 0.041 4.564 4.527 -0.007 0.000 0.300 55 F C 2.382 177.980 175.800 -0.337 0.000 1.090 55 F CA 0.735 58.459 58.000 -0.460 0.000 1.408 55 F CB 0.083 38.437 39.000 -1.077 0.000 1.060 55 F HN -0.204 nan 8.300 nan 0.000 0.534 56 R N -0.224 120.237 120.500 -0.065 0.000 2.240 56 R HA 0.023 4.359 4.340 -0.007 0.000 0.203 56 R C 0.667 177.014 176.300 0.078 0.000 1.011 56 R CA 0.589 56.718 56.100 0.048 0.000 1.007 56 R CB -0.157 30.195 30.300 0.087 0.000 0.911 56 R HN 0.373 nan 8.270 nan 0.000 0.468 57 Q N 0.738 120.593 119.800 0.091 0.000 2.241 57 Q HA 0.282 4.618 4.340 -0.007 0.000 0.296 57 Q C -0.545 175.539 176.000 0.141 0.000 0.889 57 Q CA -0.248 55.647 55.803 0.153 0.000 1.089 57 Q CB 0.766 29.625 28.738 0.201 0.000 1.195 57 Q HN 0.205 nan 8.270 nan 0.000 0.451 58 I N 1.790 122.411 120.570 0.084 0.000 2.587 58 I HA 0.038 4.203 4.170 -0.007 0.000 0.284 58 I C 0.499 176.680 176.117 0.106 0.000 1.134 58 I CA -0.190 61.158 61.300 0.079 0.000 1.410 58 I CB 0.584 38.545 38.000 -0.065 0.000 1.392 58 I HN 0.184 nan 8.210 nan 0.000 0.545 59 A N 7.515 130.414 122.820 0.131 0.000 2.354 59 A HA 0.434 4.750 4.320 -0.007 0.000 0.269 59 A C 0.057 177.695 177.584 0.091 0.000 1.109 59 A CA -0.529 51.569 52.037 0.101 0.000 0.800 59 A CB 0.408 19.455 19.000 0.078 0.000 1.045 59 A HN 0.778 nan 8.150 nan 0.000 0.489 60 L N 2.606 123.875 121.223 0.076 0.000 2.391 60 L HA 0.262 4.598 4.340 -0.007 0.000 0.249 60 L C 0.634 177.540 176.870 0.059 0.000 1.308 60 L CA 0.217 55.098 54.840 0.069 0.000 1.209 60 L CB -0.757 41.340 42.059 0.063 0.000 1.401 60 L HN 0.758 nan 8.230 nan 0.000 0.416 61 R N 1.171 121.711 120.500 0.066 0.000 2.548 61 R HA 0.302 4.638 4.340 -0.007 0.000 0.280 61 R C -0.979 175.360 176.300 0.066 0.000 1.061 61 R CA -0.624 55.508 56.100 0.053 0.000 0.915 61 R CB 1.480 31.803 30.300 0.039 0.000 1.210 61 R HN 0.311 nan 8.270 nan 0.000 0.442 62 Q N 2.044 121.876 119.800 0.053 0.000 2.304 62 Q HA 0.187 4.523 4.340 -0.007 0.000 0.260 62 Q C -0.275 175.768 176.000 0.073 0.000 0.965 62 Q CA 0.108 55.950 55.803 0.064 0.000 0.898 62 Q CB 1.508 30.270 28.738 0.040 0.000 1.196 62 Q HN 0.666 nan 8.270 nan 0.000 0.402 63 T N -0.239 114.399 114.554 0.140 0.000 2.945 63 T HA 0.673 5.019 4.350 -0.007 0.000 0.286 63 T C -0.355 174.431 174.700 0.145 0.000 1.025 63 T CA -1.181 60.975 62.100 0.093 0.000 1.039 63 T CB 1.319 70.204 68.868 0.028 0.000 1.068 63 T HN 0.668 nan 8.240 nan 0.000 0.497 64 R N -0.185 120.294 120.500 -0.035 0.000 2.514 64 R HA 0.634 4.970 4.340 -0.007 0.000 0.301 64 R C -0.752 175.432 176.300 -0.193 0.000 0.962 64 R CA -0.721 55.357 56.100 -0.037 0.000 0.882 64 R CB 1.426 31.704 30.300 -0.037 0.000 1.143 64 R HN 0.602 nan 8.270 nan 0.000 0.452 65 T N 1.515 115.986 114.554 -0.138 0.000 2.733 65 T HA 0.118 4.464 4.350 -0.007 0.000 0.294 65 T C -0.278 174.379 174.700 -0.072 0.000 0.956 65 T CA -0.631 61.367 62.100 -0.170 0.000 0.987 65 T CB 0.225 69.020 68.868 -0.122 0.000 0.920 65 T HN 0.651 nan 8.240 nan 0.000 0.470 66 N N 3.893 122.547 118.700 -0.076 0.000 2.758 66 N HA 0.340 5.076 4.740 -0.007 0.000 0.293 66 N C 0.811 176.312 175.510 -0.015 0.000 1.273 66 N CA -0.191 52.835 53.050 -0.041 0.000 1.022 66 N CB -0.027 38.431 38.487 -0.047 0.000 1.334 66 N HN 0.780 nan 8.380 nan 0.000 0.519 67 G N -0.745 108.052 108.800 -0.005 0.000 3.374 67 G HA2 0.395 4.350 3.960 -0.007 0.000 0.200 67 G HA3 0.395 4.350 3.960 -0.007 0.000 0.200 67 G C -0.336 174.568 174.900 0.007 0.000 1.801 67 G CA 0.083 45.187 45.100 0.006 0.000 0.842 67 G HN 0.283 nan 8.290 nan 0.000 0.688 73 K N 2.975 123.333 120.400 -0.070 0.000 2.466 73 K HA 0.346 4.661 4.320 -0.007 0.000 0.260 73 K C 0.090 176.591 176.600 -0.166 0.000 1.011 73 K CA -0.970 55.160 56.287 -0.261 0.000 0.871 73 K CB 1.402 33.557 32.500 -0.575 0.000 1.404 73 K HN 0.234 nan 8.250 nan 0.000 0.450 74 L N 0.677 121.855 121.223 -0.076 0.000 2.102 74 L HA 0.234 4.570 4.340 -0.007 0.000 0.202 74 L C 0.036 176.960 176.870 0.090 0.000 1.076 74 L CA 1.458 56.326 54.840 0.046 0.000 0.761 74 L CB 0.225 42.341 42.059 0.096 0.000 0.921 74 L HN 0.383 nan 8.230 nan 0.000 0.444 75 L N 0.578 121.838 121.223 0.061 0.000 2.319 75 L HA 0.329 4.665 4.340 -0.007 0.000 0.281 75 L C -0.830 176.096 176.870 0.094 0.000 1.005 75 L CA -0.536 54.398 54.840 0.156 0.000 0.828 75 L CB 1.298 43.412 42.059 0.092 0.000 1.227 75 L HN 0.109 nan 8.230 nan 0.000 0.415 76 H N 3.615 122.871 119.070 0.309 0.000 2.489 76 H HA 0.240 4.791 4.556 -0.007 0.000 0.322 76 H C -1.194 174.427 175.328 0.488 0.000 1.091 76 H CA -0.277 55.952 56.048 0.302 0.000 1.291 76 H CB 1.978 31.861 29.762 0.201 0.000 1.436 76 H HN 0.642 nan 8.280 nan 0.000 0.480 77 W N 2.789 124.269 121.300 0.301 0.000 3.089 77 W HA 0.480 5.136 4.660 -0.006 0.000 0.333 77 W C -2.109 174.549 176.519 0.233 0.000 1.053 77 W CA -0.478 57.058 57.345 0.317 0.000 1.257 77 W CB 1.268 30.986 29.460 0.431 0.000 1.281 77 W HN 0.717 nan 8.180 nan 0.000 0.427 78 A N 3.799 126.404 122.820 -0.358 0.000 2.586 78 A HA 0.459 4.775 4.320 -0.007 0.000 0.290 78 A C -1.274 176.043 177.584 -0.445 0.000 1.086 78 A CA -0.666 51.138 52.037 -0.387 0.000 0.665 78 A CB 1.447 20.394 19.000 -0.087 0.000 1.279 78 A HN 0.381 nan 8.150 nan 0.000 0.423 79 D N 0.222 120.395 120.400 -0.378 0.000 2.424 79 D HA 0.394 5.030 4.640 -0.007 0.000 0.244 79 D C -0.078 176.044 176.300 -0.297 0.000 1.134 79 D CA 1.335 55.034 54.000 -0.502 0.000 0.881 79 D CB -0.048 40.395 40.800 -0.594 0.000 1.191 79 D HN 0.580 nan 8.370 nan 0.000 0.445 80 Y N -1.953 118.316 120.300 -0.050 0.000 4.604 80 Y HA -0.291 4.255 4.550 -0.007 0.000 0.230 80 Y C 0.617 176.526 175.900 0.016 0.000 1.066 80 Y CA -0.439 57.658 58.100 -0.006 0.000 1.990 80 Y CB -1.698 36.761 38.460 -0.002 0.000 1.619 80 Y HN 0.315 nan 8.280 nan 0.000 0.649 81 L N 1.533 122.813 121.223 0.095 0.000 2.416 81 L HA 0.308 4.643 4.340 -0.007 0.000 0.272 81 L C 1.002 177.960 176.870 0.147 0.000 1.161 81 L CA 0.279 55.188 54.840 0.115 0.000 0.845 81 L CB 0.411 42.535 42.059 0.108 0.000 1.119 81 L HN 0.268 nan 8.230 nan 0.000 0.464 82 L N 3.628 124.944 121.223 0.156 0.000 4.001 82 L HA -0.264 4.072 4.340 -0.007 0.000 0.413 82 L C 0.518 177.469 176.870 0.134 0.000 1.185 82 L CA 0.662 55.605 54.840 0.172 0.000 0.963 82 L CB -2.214 39.974 42.059 0.214 0.000 1.976 82 L HN 0.948 nan 8.230 nan 0.000 0.939 83 D N -0.061 120.417 120.400 0.131 0.000 2.772 83 D HA -0.183 4.453 4.640 -0.007 0.000 0.233 83 D C 0.529 176.912 176.300 0.138 0.000 1.143 83 D CA 1.217 55.290 54.000 0.121 0.000 0.700 83 D CB -0.313 40.534 40.800 0.080 0.000 1.076 83 D HN 0.560 nan 8.370 nan 0.000 0.430 84 S N -0.634 115.162 115.700 0.160 0.000 2.576 84 S HA 0.113 4.579 4.470 -0.007 0.000 0.276 84 S C 1.116 175.831 174.600 0.192 0.000 1.339 84 S CA -0.119 58.169 58.200 0.146 0.000 1.039 84 S CB 0.882 64.150 63.200 0.113 0.000 0.902 84 S HN 0.199 nan 8.310 nan 0.000 0.516 85 D N 2.210 122.699 120.400 0.149 0.000 2.219 85 D HA -0.002 4.634 4.640 -0.007 0.000 0.205 85 D C 1.085 177.471 176.300 0.144 0.000 0.970 85 D CA 1.398 55.499 54.000 0.169 0.000 0.851 85 D CB -0.055 40.812 40.800 0.113 0.000 0.943 85 D HN 0.779 nan 8.370 nan 0.000 0.488 86 N N -1.169 117.549 118.700 0.029 0.000 2.342 86 N HA 0.082 4.817 4.740 -0.007 0.000 0.128 86 N C -0.194 175.180 175.510 -0.226 0.000 1.745 86 N CA -0.555 52.417 53.050 -0.130 0.000 1.221 86 N CB 0.564 39.021 38.487 -0.051 0.000 1.349 86 N HN -0.375 nan 8.380 nan 0.000 0.294 87 K N 0.081 120.383 120.400 -0.163 0.000 2.202 87 K HA 0.497 4.813 4.320 -0.007 0.000 0.264 87 K C -0.287 176.274 176.600 -0.065 0.000 1.010 87 K CA -0.125 55.995 56.287 -0.278 0.000 0.940 87 K CB 0.943 33.250 32.500 -0.321 0.000 0.983 87 K HN 0.657 nan 8.250 nan 0.000 0.475 88 G N 1.474 110.214 108.800 -0.100 0.000 2.638 88 G HA2 0.618 4.573 3.960 -0.007 0.000 0.302 88 G HA3 0.618 4.573 3.960 -0.007 0.000 0.302 88 G C -1.331 173.801 174.900 0.387 0.000 1.365 88 G CA -0.523 44.685 45.100 0.180 0.000 0.987 88 G HN 0.523 nan 8.290 nan 0.000 0.495 89 I N 1.449 122.375 120.570 0.593 0.000 2.689 89 I HA 0.820 4.986 4.170 -0.007 0.000 0.299 89 I C -0.799 175.649 176.117 0.551 0.000 1.059 89 I CA -1.478 60.275 61.300 0.754 0.000 1.055 89 I CB 2.187 40.751 38.000 0.939 0.000 1.243 89 I HN 0.549 nan 8.210 nan 0.000 0.425 90 M N 7.911 127.830 119.600 0.532 0.000 2.371 90 M HA 0.530 5.005 4.480 -0.007 0.000 0.287 90 M C -2.097 174.445 176.300 0.403 0.000 1.149 90 M CA -0.402 55.050 55.300 0.255 0.000 0.929 90 M CB 1.917 34.545 32.600 0.046 0.000 1.683 90 M HN 0.579 nan 8.290 nan 0.000 0.470 91 F N 1.506 121.547 119.950 0.151 0.000 2.773 91 F HA 0.909 5.432 4.527 -0.007 0.000 0.314 91 F C -1.287 174.550 175.800 0.062 0.000 1.160 91 F CA -1.165 56.911 58.000 0.126 0.000 0.920 91 F CB 0.507 39.553 39.000 0.077 0.000 1.323 91 F HN 0.620 nan 8.300 nan 0.000 0.457 92 A N 1.587 124.576 122.820 0.282 0.000 2.354 92 A HA 0.758 5.074 4.320 -0.007 0.000 0.269 92 A C -0.393 177.332 177.584 0.236 0.000 1.109 92 A CA -0.594 51.541 52.037 0.163 0.000 0.800 92 A CB 0.754 19.828 19.000 0.122 0.000 1.045 92 A HN 0.921 nan 8.150 nan 0.000 0.489 93 R N 1.823 122.410 120.500 0.145 0.000 2.686 93 R HA 0.615 4.951 4.340 -0.007 0.000 0.286 93 R C -2.135 174.212 176.300 0.077 0.000 0.969 93 R CA -0.744 55.444 56.100 0.147 0.000 0.898 93 R CB 1.259 31.626 30.300 0.112 0.000 1.183 93 R HN 0.600 nan 8.270 nan 0.000 0.456 94 L N 3.340 124.600 121.223 0.062 0.000 2.277 94 L HA 0.551 4.887 4.340 -0.007 0.000 0.284 94 L C -0.470 176.325 176.870 -0.125 0.000 1.028 94 L CA -0.002 54.799 54.840 -0.065 0.000 0.835 94 L CB 1.536 43.587 42.059 -0.013 0.000 1.215 94 L HN 0.791 nan 8.230 nan 0.000 0.425 95 G N 2.930 111.598 108.800 -0.220 0.000 2.356 95 G HA2 0.397 4.353 3.960 -0.007 0.000 0.322 95 G HA3 0.397 4.353 3.960 -0.007 0.000 0.322 95 G C -0.598 174.087 174.900 -0.359 0.000 1.125 95 G CA -0.317 44.698 45.100 -0.142 0.000 0.885 95 G HN 0.842 nan 8.290 nan 0.000 0.467 96 W N -0.573 120.660 121.300 -0.113 0.000 3.178 96 W HA 0.249 4.906 4.660 -0.006 0.000 0.241 96 W C 0.318 176.590 176.519 -0.411 0.000 1.122 96 W CA -0.020 57.137 57.345 -0.314 0.000 1.595 96 W CB 0.457 29.595 29.460 -0.537 0.000 0.918 96 W HN 0.493 nan 8.180 nan 0.000 0.700 97 H N 0.809 120.024 119.070 0.242 0.000 2.595 97 H HA 0.386 4.938 4.556 -0.007 0.000 0.313 97 H C -0.539 174.837 175.328 0.080 0.000 1.023 97 H CA -0.454 55.675 56.048 0.134 0.000 1.218 97 H CB 0.605 30.430 29.762 0.104 0.000 1.403 97 H HN -0.204 nan 8.280 nan 0.000 0.477 98 N N 3.817 122.606 118.700 0.148 0.000 2.578 98 N HA 0.133 4.869 4.740 -0.007 0.000 0.282 98 N C -3.270 172.294 175.510 0.090 0.000 1.119 98 N CA -1.545 51.565 53.050 0.099 0.000 0.948 98 N CB 2.335 40.874 38.487 0.087 0.000 1.546 98 N HN 0.260 nan 8.380 nan 0.000 0.525 99 P HA 0.177 nan 4.420 nan 0.000 0.267 99 P C -0.200 177.144 177.300 0.074 0.000 1.209 99 P CA 0.669 63.811 63.100 0.070 0.000 0.763 99 P CB 0.807 32.542 31.700 0.058 0.000 0.816 100 Q N -0.642 119.199 119.800 0.068 0.000 7.504 100 Q HA -0.189 4.147 4.340 -0.007 0.000 0.351 100 Q C 0.427 176.467 176.000 0.067 0.000 1.218 100 Q CA 0.719 56.561 55.803 0.065 0.000 0.535 100 Q CB -1.316 27.462 28.738 0.067 0.000 0.214 100 Q HN 0.587 nan 8.270 nan 0.000 0.881 101 Q N 1.526 121.369 119.800 0.072 0.000 2.255 101 Q HA 0.027 4.363 4.340 -0.007 0.000 0.280 101 Q C -0.344 175.705 176.000 0.082 0.000 1.068 101 Q CA 0.885 56.731 55.803 0.073 0.000 0.911 101 Q CB 0.556 29.334 28.738 0.066 0.000 1.157 101 Q HN 0.165 nan 8.270 nan 0.000 0.380 102 Q N 4.926 124.789 119.800 0.104 0.000 2.318 102 Q HA 0.340 4.675 4.340 -0.007 0.000 0.371 102 Q C -2.139 173.996 176.000 0.226 0.000 0.896 102 Q CA -0.103 55.773 55.803 0.122 0.000 1.134 102 Q CB 0.182 28.983 28.738 0.105 0.000 1.329 102 Q HN 0.588 nan 8.270 nan 0.000 0.413 103 F N 0.585 120.539 119.950 0.006 0.000 2.639 103 F HA 0.439 4.962 4.527 -0.007 0.000 0.320 103 F C -2.192 173.605 175.800 -0.005 0.000 1.128 103 F CA -1.690 56.312 58.000 0.002 0.000 1.037 103 F CB 1.980 40.974 39.000 -0.010 0.000 1.288 103 F HN 0.035 nan 8.300 nan 0.000 0.463 104 P HA 0.105 nan 4.420 nan 0.000 0.253 104 P C 0.977 178.286 177.300 0.014 0.000 1.459 104 P CA 0.224 63.265 63.100 -0.099 0.000 0.908 104 P CB 0.114 31.730 31.700 -0.140 0.000 1.470 105 R N 1.296 121.836 120.500 0.067 0.000 2.073 105 R HA 0.028 4.364 4.340 -0.007 0.000 0.234 105 R C 0.492 176.584 176.300 -0.347 0.000 1.134 105 R CA 1.611 57.755 56.100 0.072 0.000 0.952 105 R CB -0.435 30.001 30.300 0.227 0.000 0.850 105 R HN 0.278 nan 8.270 nan 0.000 0.433 106 G N 1.486 109.935 108.800 -0.585 0.000 2.673 106 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.566 106 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.566 106 G C -1.084 173.494 174.900 -0.536 0.000 1.170 106 G CA -0.439 43.966 45.100 -1.158 0.000 1.242 106 G HN 0.350 nan 8.290 nan 0.000 0.568 107 E N 1.317 121.295 120.200 -0.370 0.000 2.299 107 E HA 0.370 4.715 4.350 -0.007 0.000 0.272 107 E C 0.362 176.880 176.600 -0.137 0.000 1.043 107 E CA -0.433 55.866 56.400 -0.168 0.000 0.895 107 E CB 0.864 30.518 29.700 -0.076 0.000 1.011 107 E HN 0.262 nan 8.360 nan 0.000 0.432 108 V N 5.283 125.144 119.914 -0.088 0.000 2.406 108 V HA 0.261 4.377 4.120 -0.007 0.000 0.272 108 V C 0.336 176.435 176.094 0.009 0.000 1.043 108 V CA -0.146 62.130 62.300 -0.041 0.000 0.915 108 V CB 1.055 32.857 31.823 -0.036 0.000 0.988 108 V HN 0.849 nan 8.190 nan 0.000 0.466 109 T N 1.865 116.458 114.554 0.065 0.000 2.903 109 T HA 0.563 4.909 4.350 -0.007 0.000 0.299 109 T C -0.761 174.017 174.700 0.130 0.000 1.093 109 T CA -1.010 61.158 62.100 0.113 0.000 1.002 109 T CB 1.964 70.999 68.868 0.278 0.000 1.127 109 T HN 0.510 nan 8.240 nan 0.000 0.488 110 K N 1.254 121.716 120.400 0.104 0.000 2.174 110 K HA 0.636 4.952 4.320 -0.007 0.000 0.275 110 K C -0.339 176.439 176.600 0.296 0.000 1.015 110 K CA -0.643 55.674 56.287 0.049 0.000 0.933 110 K CB 0.653 33.021 32.500 -0.221 0.000 1.025 110 K HN 0.708 nan 8.250 nan 0.000 0.463 111 V N -0.531 119.418 119.914 0.058 0.000 3.130 111 V HA 0.967 5.083 4.120 -0.007 0.000 0.310 111 V C -0.339 175.633 176.094 -0.203 0.000 1.158 111 V CA -0.600 61.715 62.300 0.025 0.000 1.029 111 V CB 1.671 33.329 31.823 -0.274 0.000 1.057 111 V HN 0.899 nan 8.190 nan 0.000 0.436 112 G N -0.072 108.655 108.800 -0.122 0.000 2.623 112 G HA2 0.693 4.648 3.960 -0.007 0.000 0.290 112 G HA3 0.693 4.648 3.960 -0.007 0.000 0.290 112 G C -2.529 172.267 174.900 -0.173 0.000 1.437 112 G CA -0.669 44.414 45.100 -0.029 0.000 0.798 112 G HN 0.816 nan 8.290 nan 0.000 0.488 113 Y N -0.399 120.033 120.300 0.219 0.000 2.545 113 Y HA 0.802 5.348 4.550 -0.007 0.000 0.348 113 Y C 0.581 176.629 175.900 0.247 0.000 1.002 113 Y CA -0.738 57.508 58.100 0.243 0.000 1.039 113 Y CB 2.802 41.467 38.460 0.341 0.000 1.271 113 Y HN 0.932 nan 8.280 nan 0.000 0.467 114 R N 0.849 121.561 120.500 0.353 0.000 2.741 114 R HA 0.689 5.025 4.340 -0.007 0.000 0.274 114 R C -2.372 174.053 176.300 0.208 0.000 1.029 114 R CA -0.909 55.342 56.100 0.253 0.000 0.880 114 R CB 1.237 31.644 30.300 0.178 0.000 1.264 114 R HN 0.434 nan 8.270 nan 0.000 0.465 115 I N 1.104 121.769 120.570 0.160 0.000 2.406 115 I HA 0.478 4.644 4.170 -0.007 0.000 0.290 115 I C -0.809 175.370 176.117 0.103 0.000 0.999 115 I CA -0.726 60.650 61.300 0.127 0.000 1.124 115 I CB 1.487 39.554 38.000 0.111 0.000 1.289 115 I HN 0.630 nan 8.210 nan 0.000 0.441 116 K N 4.648 125.101 120.400 0.087 0.000 2.535 116 K HA 0.366 4.682 4.320 -0.007 0.000 0.250 116 K C -0.832 175.803 176.600 0.058 0.000 0.948 116 K CA -0.254 56.076 56.287 0.071 0.000 0.796 116 K CB 0.974 33.510 32.500 0.060 0.000 1.216 116 K HN 0.480 nan 8.250 nan 0.000 0.432 117 D N 4.124 124.555 120.400 0.053 0.000 2.689 117 D HA -0.202 4.433 4.640 -0.007 0.000 0.237 117 D C -0.838 175.489 176.300 0.044 0.000 1.148 117 D CA 1.520 55.546 54.000 0.043 0.000 0.656 117 D CB -0.627 40.194 40.800 0.035 0.000 1.050 117 D HN 0.905 nan 8.370 nan 0.000 0.426 118 E N -1.918 118.313 120.200 0.051 0.000 2.586 118 E HA -0.298 4.048 4.350 -0.007 0.000 0.259 118 E C 0.084 176.717 176.600 0.055 0.000 1.107 118 E CA 0.841 57.272 56.400 0.051 0.000 0.754 118 E CB -0.816 28.908 29.700 0.040 0.000 1.335 118 E HN 0.529 nan 8.360 nan 0.000 0.411 119 R N 0.425 120.963 120.500 0.063 0.000 2.621 119 R HA 0.438 4.773 4.340 -0.007 0.000 0.292 119 R C -0.454 175.903 176.300 0.094 0.000 0.969 119 R CA -1.135 55.007 56.100 0.070 0.000 0.887 119 R CB 1.462 31.798 30.300 0.059 0.000 1.180 119 R HN -0.021 nan 8.270 nan 0.000 0.450 120 L N 2.622 123.911 121.223 0.110 0.000 2.418 120 L HA 0.159 4.495 4.340 -0.007 0.000 0.274 120 L C -0.501 176.469 176.870 0.167 0.000 1.135 120 L CA 0.868 55.803 54.840 0.159 0.000 0.870 120 L CB 0.324 42.482 42.059 0.165 0.000 1.154 120 L HN 0.557 nan 8.230 nan 0.000 0.462 121 E N 5.015 125.322 120.200 0.180 0.000 2.222 121 E HA 0.372 4.718 4.350 -0.007 0.000 0.267 121 E C -1.062 175.570 176.600 0.053 0.000 0.884 121 E CA -0.955 55.508 56.400 0.105 0.000 0.764 121 E CB 2.145 31.877 29.700 0.054 0.000 1.169 121 E HN 0.498 nan 8.360 nan 0.000 0.413 122 R N 2.215 122.661 120.500 -0.091 0.000 2.297 122 R HA 0.375 4.711 4.340 -0.007 0.000 0.308 122 R C -1.085 175.035 176.300 -0.299 0.000 1.029 122 R CA -0.366 55.470 56.100 -0.440 0.000 0.929 122 R CB 0.845 30.890 30.300 -0.426 0.000 1.046 122 R HN 0.246 nan 8.270 nan 0.000 0.461 123 V N 5.186 124.891 119.914 -0.348 0.000 2.459 123 V HA 0.414 4.529 4.120 -0.007 0.000 0.295 123 V C -0.976 174.916 176.094 -0.337 0.000 1.029 123 V CA -0.688 61.389 62.300 -0.373 0.000 0.874 123 V CB 1.392 32.961 31.823 -0.425 0.000 0.985 123 V HN 0.780 nan 8.190 nan 0.000 0.438 124 W N 5.839 126.771 121.300 -0.613 0.000 2.839 124 W HA 0.583 5.239 4.660 -0.006 0.000 0.334 124 W C -1.385 174.858 176.519 -0.460 0.000 1.064 124 W CA -1.777 55.341 57.345 -0.378 0.000 1.236 124 W CB 1.449 30.766 29.460 -0.239 0.000 1.405 124 W HN 0.505 nan 8.180 nan 0.000 0.478 125 W N 7.257 128.324 121.300 -0.388 0.000 2.294 125 W HA 0.265 4.920 4.660 -0.008 0.000 0.314 125 W C 1.079 177.058 176.519 -0.899 0.000 1.044 125 W CA -0.587 56.461 57.345 -0.495 0.000 1.284 125 W CB 1.366 30.683 29.460 -0.239 0.000 1.231 125 W HN 0.444 nan 8.180 nan 0.000 0.419 126 R N 1.411 121.348 120.500 -0.938 0.000 2.093 126 R HA -0.026 4.310 4.340 -0.007 0.000 0.224 126 R C -0.213 175.585 176.300 -0.836 0.000 1.101 126 R CA 1.077 56.408 56.100 -1.281 0.000 0.979 126 R CB 0.073 29.420 30.300 -1.588 0.000 0.877 126 R HN 0.297 nan 8.270 nan 0.000 0.441 127 Y N 0.371 120.548 120.300 -0.205 0.000 2.567 127 Y HA 0.382 4.928 4.550 -0.007 0.000 0.333 127 Y C -2.046 173.815 175.900 -0.064 0.000 1.106 127 Y CA -3.530 54.503 58.100 -0.110 0.000 1.157 127 Y CB 0.079 38.484 38.460 -0.093 0.000 1.277 127 Y HN -0.174 nan 8.280 nan 0.000 0.490 128 P HA -0.042 nan 4.420 nan 0.000 0.271 128 P C -0.692 176.623 177.300 0.025 0.000 1.233 128 P CA -0.162 62.958 63.100 0.033 0.000 0.789 128 P CB 0.575 32.286 31.700 0.019 0.000 0.951 129 D N 0.407 120.795 120.400 -0.021 0.000 2.312 129 D HA 0.242 4.878 4.640 -0.007 0.000 0.252 129 D C -0.149 176.137 176.300 -0.024 0.000 1.150 129 D CA 0.483 54.461 54.000 -0.037 0.000 0.870 129 D CB 0.473 41.220 40.800 -0.088 0.000 1.153 129 D HN 0.396 nan 8.370 nan 0.000 0.457 130 T N 0.310 114.854 114.554 -0.016 0.000 2.841 130 T HA 0.497 4.843 4.350 -0.007 0.000 0.296 130 T C -2.206 172.484 174.700 -0.017 0.000 1.166 130 T CA -1.263 60.826 62.100 -0.019 0.000 1.007 130 T CB 1.677 70.532 68.868 -0.021 0.000 1.253 130 T HN -0.017 nan 8.240 nan 0.000 0.511 131 P HA 0.216 nan 4.420 nan 0.000 0.230 131 P C 1.344 178.636 177.300 -0.014 0.000 1.158 131 P CA 0.592 63.683 63.100 -0.015 0.000 0.769 131 P CB -0.230 31.461 31.700 -0.015 0.000 0.807 132 A N -0.596 122.213 122.820 -0.018 0.000 1.970 132 A HA 0.419 4.735 4.320 -0.007 0.000 0.216 132 A C 1.343 178.919 177.584 -0.013 0.000 1.170 132 A CA 1.363 53.388 52.037 -0.021 0.000 0.645 132 A CB -1.034 17.945 19.000 -0.034 0.000 0.816 132 A HN 0.365 nan 8.150 nan 0.000 0.447 133 G N -1.892 106.906 108.800 -0.003 0.000 2.447 133 G HA2 0.188 4.144 3.960 -0.007 0.000 0.220 133 G HA3 0.188 4.144 3.960 -0.007 0.000 0.220 133 G C -0.553 174.362 174.900 0.025 0.000 1.261 133 G CA 0.039 45.150 45.100 0.019 0.000 1.000 133 G HN 1.148 nan 8.290 nan 0.000 0.515 134 Q N -0.933 118.899 119.800 0.053 0.000 2.479 134 Q HA 0.505 4.841 4.340 -0.007 0.000 0.276 134 Q C -1.215 174.804 176.000 0.033 0.000 0.989 134 Q CA -0.440 55.399 55.803 0.061 0.000 0.864 134 Q CB 1.586 30.427 28.738 0.172 0.000 1.444 134 Q HN 0.802 nan 8.270 nan 0.000 0.388 135 E N 1.634 121.832 120.200 -0.004 0.000 2.070 135 E HA 0.379 4.724 4.350 -0.007 0.000 0.282 135 E C -0.319 176.209 176.600 -0.121 0.000 1.104 135 E CA -0.087 56.286 56.400 -0.045 0.000 0.876 135 E CB 0.420 30.099 29.700 -0.035 0.000 1.055 135 E HN 0.673 nan 8.360 nan 0.000 0.401 136 G N 2.573 111.239 108.800 -0.223 0.000 2.467 136 G HA2 0.267 4.222 3.960 -0.007 0.000 0.257 136 G HA3 0.267 4.222 3.960 -0.007 0.000 0.257 136 G C -0.372 174.326 174.900 -0.336 0.000 1.227 136 G CA -0.585 44.224 45.100 -0.486 0.000 0.835 136 G HN 0.434 nan 8.290 nan 0.000 0.556 137 V N 2.638 122.342 119.914 -0.349 0.000 2.304 137 V HA 0.177 4.293 4.120 -0.007 0.000 0.269 137 V C 0.143 176.141 176.094 -0.160 0.000 1.036 137 V CA -0.590 61.615 62.300 -0.159 0.000 0.840 137 V CB 1.005 32.826 31.823 -0.004 0.000 1.036 137 V HN 0.457 nan 8.190 nan 0.000 0.466 138 V N 4.598 124.429 119.914 -0.138 0.000 2.385 138 V HA 0.396 4.512 4.120 -0.007 0.000 0.269 138 V C 0.461 176.518 176.094 -0.061 0.000 1.043 138 V CA 0.014 62.244 62.300 -0.116 0.000 0.906 138 V CB 1.457 33.222 31.823 -0.097 0.000 0.995 138 V HN 0.896 nan 8.190 nan 0.000 0.467 139 T N 7.999 122.520 114.554 -0.056 0.000 2.815 139 T HA 0.388 4.734 4.350 -0.007 0.000 0.289 139 T C -2.727 171.972 174.700 -0.002 0.000 1.000 139 T CA -1.202 60.883 62.100 -0.024 0.000 0.958 139 T CB 1.866 70.718 68.868 -0.027 0.000 0.944 139 T HN 0.447 nan 8.240 nan 0.000 0.442 140 P HA 0.241 nan 4.420 nan 0.000 0.276 140 P C -0.022 177.311 177.300 0.053 0.000 1.253 140 P CA -0.423 62.701 63.100 0.040 0.000 0.766 140 P CB 1.183 32.904 31.700 0.035 0.000 0.845 141 L N 3.667 124.941 121.223 0.085 0.000 2.286 141 L HA 0.259 4.595 4.340 -0.007 0.000 0.203 141 L C 0.847 177.768 176.870 0.084 0.000 1.068 141 L CA 1.173 56.070 54.840 0.096 0.000 0.811 141 L CB -0.518 41.636 42.059 0.158 0.000 0.989 141 L HN 0.311 nan 8.230 nan 0.000 0.467 142 L N -0.887 120.390 121.223 0.090 0.000 2.438 142 L HA 0.487 4.823 4.340 -0.007 0.000 0.270 142 L C 0.017 176.929 176.870 0.071 0.000 0.972 142 L CA -0.468 54.419 54.840 0.077 0.000 0.831 142 L CB 1.581 43.689 42.059 0.081 0.000 1.273 142 L HN 0.146 nan 8.230 nan 0.000 0.405 143 S N 2.030 117.766 115.700 0.060 0.000 2.645 143 S HA 0.380 4.846 4.470 -0.007 0.000 0.266 143 S C -0.052 174.579 174.600 0.051 0.000 1.258 143 S CA -0.232 57.999 58.200 0.051 0.000 0.990 143 S CB 0.673 63.898 63.200 0.041 0.000 0.967 143 S HN 0.735 nan 8.310 nan 0.000 0.556 144 D N -0.543 119.882 120.400 0.041 0.000 2.686 144 D HA -0.113 4.522 4.640 -0.007 0.000 0.235 144 D C -1.049 175.277 176.300 0.044 0.000 1.160 144 D CA 0.580 54.601 54.000 0.035 0.000 0.645 144 D CB -1.206 39.607 40.800 0.022 0.000 1.039 144 D HN 0.413 nan 8.370 nan 0.000 0.423 145 V N 0.757 120.703 119.914 0.053 0.000 2.334 145 V HA 0.112 4.228 4.120 -0.007 0.000 0.281 145 V C 1.384 177.512 176.094 0.056 0.000 1.016 145 V CA -0.523 61.812 62.300 0.059 0.000 0.832 145 V CB 1.858 33.724 31.823 0.072 0.000 0.999 145 V HN 0.053 nan 8.190 nan 0.000 0.439 146 E N 2.920 123.149 120.200 0.048 0.000 2.016 146 E HA 0.005 4.351 4.350 -0.007 0.000 0.190 146 E C 0.211 176.843 176.600 0.054 0.000 0.985 146 E CA 0.868 57.295 56.400 0.046 0.000 0.802 146 E CB 0.401 30.122 29.700 0.035 0.000 0.762 146 E HN 0.720 nan 8.360 nan 0.000 0.448 147 E N 0.386 120.618 120.200 0.055 0.000 2.256 147 E HA 0.401 4.746 4.350 -0.007 0.000 0.267 147 E C -1.402 175.247 176.600 0.082 0.000 0.892 147 E CA -0.739 55.699 56.400 0.064 0.000 0.775 147 E CB 2.411 32.142 29.700 0.052 0.000 1.207 147 E HN -0.089 nan 8.360 nan 0.000 0.420 148 L N 2.551 123.847 121.223 0.121 0.000 2.322 148 L HA 0.568 4.904 4.340 -0.007 0.000 0.281 148 L C -1.332 175.689 176.870 0.252 0.000 1.014 148 L CA -0.260 54.683 54.840 0.172 0.000 0.815 148 L CB 1.342 43.546 42.059 0.243 0.000 1.247 148 L HN 0.470 nan 8.230 nan 0.000 0.421 149 N N 3.096 121.908 118.700 0.188 0.000 2.287 149 N HA 0.745 5.481 4.740 -0.007 0.000 0.289 149 N C -2.062 173.376 175.510 -0.119 0.000 1.066 149 N CA -0.374 52.797 53.050 0.203 0.000 0.841 149 N CB 2.264 40.806 38.487 0.091 0.000 1.599 149 N HN 0.351 nan 8.380 nan 0.000 0.476 150 V N 2.530 122.171 119.914 -0.454 0.000 2.686 150 V HA 0.608 4.724 4.120 -0.007 0.000 0.306 150 V C -0.305 175.197 176.094 -0.987 0.000 1.065 150 V CA -0.713 61.038 62.300 -0.915 0.000 0.894 150 V CB 1.839 32.853 31.823 -1.347 0.000 1.004 150 V HN 0.599 nan 8.190 nan 0.000 0.424 151 R N 2.740 122.741 120.500 -0.831 0.000 2.711 151 R HA 0.788 5.124 4.340 -0.007 0.000 0.284 151 R C -1.651 174.367 176.300 -0.470 0.000 0.968 151 R CA -0.425 55.364 56.100 -0.517 0.000 0.924 151 R CB 2.194 32.349 30.300 -0.241 0.000 1.162 151 R HN 0.597 nan 8.270 nan 0.000 0.465 152 F N 1.164 121.269 119.950 0.258 0.000 2.520 152 F HA 0.316 4.839 4.527 -0.007 0.000 0.322 152 F C -0.570 175.279 175.800 0.082 0.000 1.103 152 F CA -0.925 57.139 58.000 0.106 0.000 0.926 152 F CB 1.209 40.114 39.000 -0.158 0.000 1.154 152 F HN 0.364 nan 8.300 nan 0.000 0.453 153 Y N 3.468 123.581 120.300 -0.312 0.000 2.404 153 Y HA 0.203 4.749 4.550 -0.006 0.000 0.344 153 Y C 0.838 176.563 175.900 -0.292 0.000 0.970 153 Y CA -1.216 56.463 58.100 -0.703 0.000 1.180 153 Y CB 0.568 38.212 38.460 -1.360 0.000 1.138 153 Y HN 0.643 nan 8.280 nan 0.000 0.510 154 D N 2.598 122.721 120.400 -0.462 0.000 2.319 154 D HA 0.179 4.815 4.640 -0.007 0.000 0.230 154 D C 1.524 177.635 176.300 -0.315 0.000 1.094 154 D CA 0.724 54.648 54.000 -0.126 0.000 0.856 154 D CB 0.083 40.911 40.800 0.047 0.000 0.915 154 D HN 0.840 nan 8.370 nan 0.000 0.517 155 G N 0.306 108.677 108.800 -0.715 0.000 2.349 155 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.213 155 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.213 155 G C 1.198 175.827 174.900 -0.451 0.000 1.044 155 G CA 0.144 45.013 45.100 -0.384 0.000 0.633 155 G HN 0.287 nan 8.290 nan 0.000 0.506 156 K N 0.030 120.075 120.400 -0.593 0.000 2.474 156 K HA 0.330 4.646 4.320 -0.007 0.000 0.202 156 K C 0.866 177.269 176.600 -0.329 0.000 1.248 156 K CA 0.634 56.737 56.287 -0.307 0.000 0.946 156 K CB 0.817 33.229 32.500 -0.147 0.000 1.102 156 K HN 0.568 nan 8.250 nan 0.000 0.541 157 Q N -1.147 118.312 119.800 -0.568 0.000 2.511 157 Q HA 0.242 4.578 4.340 -0.007 0.000 0.289 157 Q C -1.494 174.315 176.000 -0.319 0.000 1.021 157 Q CA -0.769 54.885 55.803 -0.249 0.000 0.785 157 Q CB 1.701 30.418 28.738 -0.035 0.000 1.472 157 Q HN -0.038 nan 8.270 nan 0.000 0.411 158 W N 2.980 124.349 121.300 0.116 0.000 2.311 158 W HA 0.444 5.099 4.660 -0.008 0.000 0.310 158 W C 0.265 176.845 176.519 0.102 0.000 1.274 158 W CA -0.241 57.191 57.345 0.144 0.000 1.215 158 W CB 0.386 29.922 29.460 0.127 0.000 1.227 158 W HN 0.403 nan 8.180 nan 0.000 0.523 159 I N -0.080 120.715 120.570 0.376 0.000 3.023 159 I HA 0.530 4.696 4.170 -0.007 0.000 0.312 159 I C 0.422 176.767 176.117 0.380 0.000 1.056 159 I CA -1.088 60.406 61.300 0.323 0.000 1.033 159 I CB 1.872 40.044 38.000 0.287 0.000 1.233 159 I HN 0.259 nan 8.210 nan 0.000 0.462 160 N N 0.823 119.726 118.700 0.338 0.000 2.415 160 N HA 0.106 4.842 4.740 -0.007 0.000 0.176 160 N C -0.130 175.714 175.510 0.556 0.000 1.042 160 N CA 0.672 53.942 53.050 0.367 0.000 0.902 160 N CB 0.123 38.782 38.487 0.287 0.000 0.986 160 N HN 0.581 nan 8.380 nan 0.000 0.447 161 E N -1.404 119.110 120.200 0.523 0.000 2.393 161 E HA 0.271 4.616 4.350 -0.007 0.000 0.265 161 E C -0.990 175.823 176.600 0.355 0.000 0.941 161 E CA -0.576 56.138 56.400 0.523 0.000 0.801 161 E CB 1.910 31.816 29.700 0.343 0.000 1.313 161 E HN 0.083 nan 8.360 nan 0.000 0.435 162 W N 2.392 123.586 121.300 -0.177 0.000 2.538 162 W HA 0.102 4.758 4.660 -0.006 0.000 0.291 162 W C 0.208 176.611 176.519 -0.193 0.000 1.020 162 W CA -0.391 56.730 57.345 -0.374 0.000 1.375 162 W CB 1.107 29.991 29.460 -0.960 0.000 1.247 162 W HN 0.573 nan 8.180 nan 0.000 0.377 163 S N 1.325 116.775 115.700 -0.418 0.000 2.496 163 S HA -0.069 4.396 4.470 -0.007 0.000 0.224 163 S C 0.535 174.860 174.600 -0.459 0.000 0.996 163 S CA 0.309 58.313 58.200 -0.327 0.000 0.927 163 S CB -0.103 62.962 63.200 -0.225 0.000 0.774 163 S HN 0.456 nan 8.310 nan 0.000 0.524 164 N N 2.605 120.785 118.700 -0.866 0.000 2.406 164 N HA 0.072 4.808 4.740 -0.007 0.000 0.265 164 N C 0.236 175.532 175.510 -0.357 0.000 1.203 164 N CA 0.235 52.885 53.050 -0.668 0.000 0.945 164 N CB 0.617 38.562 38.487 -0.903 0.000 1.165 164 N HN 0.497 nan 8.380 nan 0.000 0.485 165 E N 2.541 122.631 120.200 -0.183 0.000 2.478 165 E HA -0.019 4.327 4.350 -0.007 0.000 0.194 165 E C 0.881 177.470 176.600 -0.018 0.000 1.045 165 E CA 0.241 56.597 56.400 -0.074 0.000 0.868 165 E CB 0.446 30.100 29.700 -0.076 0.000 0.885 165 E HN 0.477 nan 8.360 nan 0.000 0.505 166 L N -0.120 121.086 121.223 -0.028 0.000 2.202 166 L HA 0.096 4.432 4.340 -0.007 0.000 0.205 166 L C 1.190 178.089 176.870 0.049 0.000 1.083 166 L CA 0.989 55.831 54.840 0.002 0.000 0.790 166 L CB 0.310 42.357 42.059 -0.020 0.000 0.942 166 L HN -0.082 nan 8.230 nan 0.000 0.452 167 T N -0.888 113.722 114.554 0.092 0.000 2.903 167 T HA 0.544 4.890 4.350 -0.007 0.000 0.299 167 T C -0.607 174.289 174.700 0.326 0.000 1.093 167 T CA -0.606 61.589 62.100 0.158 0.000 1.002 167 T CB 0.738 69.683 68.868 0.127 0.000 1.127 167 T HN -0.113 nan 8.240 nan 0.000 0.488 168 L N 4.574 125.932 121.223 0.226 0.000 2.453 168 L HA 0.450 4.786 4.340 -0.007 0.000 0.261 168 L C -1.639 175.252 176.870 0.035 0.000 1.179 168 L CA -1.945 52.971 54.840 0.127 0.000 0.813 168 L CB 0.740 42.803 42.059 0.007 0.000 1.110 168 L HN 0.551 nan 8.230 nan 0.000 0.466 169 P HA 0.089 nan 4.420 nan 0.000 0.277 169 P C -0.186 176.971 177.300 -0.240 0.000 1.240 169 P CA -0.379 62.292 63.100 -0.715 0.000 0.798 169 P CB 1.202 32.089 31.700 -1.355 0.000 0.979 170 A N 2.523 125.281 122.820 -0.102 0.000 1.940 170 A HA 0.166 4.482 4.320 -0.007 0.000 0.219 170 A C 1.139 178.699 177.584 -0.040 0.000 1.176 170 A CA 1.908 53.937 52.037 -0.014 0.000 0.631 170 A CB -0.881 18.169 19.000 0.084 0.000 0.814 170 A HN 0.775 nan 8.150 nan 0.000 0.446 171 A N -1.527 121.247 122.820 -0.077 0.000 2.539 171 A HA 0.711 5.027 4.320 -0.007 0.000 0.296 171 A C -0.974 176.652 177.584 0.070 0.000 1.073 171 A CA -0.512 51.502 52.037 -0.039 0.000 0.700 171 A CB 0.985 19.897 19.000 -0.146 0.000 1.296 171 A HN 0.281 nan 8.150 nan 0.000 0.405 172 I N 1.041 121.713 120.570 0.170 0.000 2.466 172 I HA 0.443 4.609 4.170 -0.007 0.000 0.289 172 I C 0.049 176.169 176.117 0.005 0.000 1.026 172 I CA -0.492 60.875 61.300 0.113 0.000 1.078 172 I CB 2.283 40.312 38.000 0.048 0.000 1.249 172 I HN 0.520 nan 8.210 nan 0.000 0.429 173 S N 6.065 121.640 115.700 -0.208 0.000 2.520 173 S HA 0.499 4.965 4.470 -0.007 0.000 0.324 173 S C -0.643 173.634 174.600 -0.539 0.000 1.069 173 S CA -0.506 57.387 58.200 -0.511 0.000 1.121 173 S CB 0.614 63.251 63.200 -0.939 0.000 0.971 173 S HN 0.330 nan 8.310 nan 0.000 0.463 174 V N 5.717 125.325 119.914 -0.511 0.000 2.385 174 V HA 0.404 4.520 4.120 -0.007 0.000 0.269 174 V C 0.360 176.244 176.094 -0.350 0.000 1.043 174 V CA -0.483 61.533 62.300 -0.473 0.000 0.906 174 V CB 1.013 32.492 31.823 -0.574 0.000 0.995 174 V HN 0.874 nan 8.190 nan 0.000 0.467 175 E N 5.486 125.520 120.200 -0.276 0.000 2.145 175 E HA 0.550 4.895 4.350 -0.007 0.000 0.270 175 E C -1.403 175.134 176.600 -0.105 0.000 0.906 175 E CA -0.639 55.643 56.400 -0.197 0.000 0.761 175 E CB 1.264 30.848 29.700 -0.193 0.000 1.116 175 E HN 0.633 nan 8.360 nan 0.000 0.408 176 L N 3.799 124.972 121.223 -0.084 0.000 2.296 176 L HA 0.374 4.710 4.340 -0.007 0.000 0.286 176 L C -0.241 176.622 176.870 -0.011 0.000 1.023 176 L CA -0.712 54.112 54.840 -0.027 0.000 0.812 176 L CB 1.981 44.027 42.059 -0.021 0.000 1.223 176 L HN 0.527 nan 8.230 nan 0.000 0.421 177 T N 4.820 119.382 114.554 0.014 0.000 2.811 177 T HA 0.450 4.796 4.350 -0.007 0.000 0.309 177 T C 0.137 174.859 174.700 0.036 0.000 1.005 177 T CA -0.397 61.715 62.100 0.020 0.000 0.955 177 T CB 0.046 68.926 68.868 0.020 0.000 0.970 177 T HN 0.260 nan 8.240 nan 0.000 0.496 178 L N 2.938 124.191 121.223 0.050 0.000 2.375 178 L HA 0.420 4.756 4.340 -0.007 0.000 0.271 178 L C 1.761 178.655 176.870 0.040 0.000 1.107 178 L CA -0.782 54.096 54.840 0.064 0.000 0.806 178 L CB 0.931 43.063 42.059 0.122 0.000 1.146 178 L HN 0.538 nan 8.230 nan 0.000 0.447 179 K N 0.730 121.143 120.400 0.021 0.000 2.097 179 K HA -0.169 4.147 4.320 -0.007 0.000 0.206 179 K C 1.286 177.861 176.600 -0.042 0.000 1.049 179 K CA 1.871 58.154 56.287 -0.006 0.000 0.933 179 K CB 0.127 32.623 32.500 -0.008 0.000 0.717 179 K HN 0.767 nan 8.250 nan 0.000 0.442 180 D N -1.036 119.313 120.400 -0.084 0.000 2.269 180 D HA -0.127 4.509 4.640 -0.007 0.000 0.220 180 D C 1.405 177.548 176.300 -0.262 0.000 0.962 180 D CA 1.147 55.011 54.000 -0.226 0.000 0.884 180 D CB -0.597 39.975 40.800 -0.379 0.000 1.023 180 D HN 0.175 nan 8.370 nan 0.000 0.484 181 Y N 0.709 121.002 120.300 -0.010 0.000 2.500 181 Y HA 0.385 4.931 4.550 -0.007 0.000 0.270 181 Y C 1.905 177.792 175.900 -0.021 0.000 1.134 181 Y CA 0.322 58.412 58.100 -0.017 0.000 1.293 181 Y CB 0.428 38.876 38.460 -0.020 0.000 1.063 181 Y HN 0.287 nan 8.280 nan 0.000 0.534 182 G N 0.625 109.487 108.800 0.104 0.000 2.512 182 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.240 182 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.240 182 G C -0.418 174.508 174.900 0.042 0.000 1.246 182 G CA -0.612 44.520 45.100 0.053 0.000 0.919 182 G HN 0.138 nan 8.290 nan 0.000 0.577 183 K N 1.489 121.895 120.400 0.010 0.000 2.349 183 K HA 0.448 4.764 4.320 -0.007 0.000 0.288 183 K C 0.400 176.975 176.600 -0.043 0.000 1.058 183 K CA 0.016 56.290 56.287 -0.022 0.000 0.953 183 K CB 0.849 33.323 32.500 -0.042 0.000 0.997 183 K HN 0.659 nan 8.250 nan 0.000 0.477 184 I N -0.287 120.246 120.570 -0.061 0.000 2.498 184 I HA 0.649 4.815 4.170 -0.007 0.000 0.290 184 I C -1.019 175.011 176.117 -0.144 0.000 1.032 184 I CA -0.756 60.483 61.300 -0.102 0.000 1.073 184 I CB 1.477 39.416 38.000 -0.102 0.000 1.251 184 I HN 0.530 nan 8.210 nan 0.000 0.426 185 A N 6.883 129.590 122.820 -0.189 0.000 2.374 185 A HA 0.890 5.206 4.320 -0.007 0.000 0.317 185 A C -0.524 176.878 177.584 -0.303 0.000 1.094 185 A CA -0.857 51.024 52.037 -0.259 0.000 0.765 185 A CB 1.586 20.408 19.000 -0.296 0.000 1.268 185 A HN 0.828 nan 8.150 nan 0.000 0.438 186 R N 0.650 120.912 120.500 -0.396 0.000 2.532 186 R HA 0.524 4.859 4.340 -0.007 0.000 0.297 186 R C -1.201 174.640 176.300 -0.765 0.000 0.984 186 R CA -0.376 55.399 56.100 -0.541 0.000 0.884 186 R CB 2.381 32.351 30.300 -0.550 0.000 1.182 186 R HN 0.771 nan 8.270 nan 0.000 0.442 187 T N 3.094 117.238 114.554 -0.683 0.000 2.837 187 T HA 0.432 4.777 4.350 -0.007 0.000 0.285 187 T C -1.016 173.283 174.700 -0.667 0.000 0.984 187 T CA -0.155 61.621 62.100 -0.539 0.000 1.049 187 T CB 0.543 69.258 68.868 -0.256 0.000 0.947 187 T HN 0.268 nan 8.240 nan 0.000 0.472 188 Y N 1.691 121.943 120.300 -0.080 0.000 2.361 188 Y HA 0.511 5.057 4.550 -0.007 0.000 0.337 188 Y C -0.557 175.336 175.900 -0.012 0.000 0.965 188 Y CA -1.403 56.672 58.100 -0.042 0.000 1.091 188 Y CB 0.958 39.401 38.460 -0.029 0.000 1.182 188 Y HN 0.367 nan 8.280 nan 0.000 0.450 189 L N 3.302 124.605 121.223 0.133 0.000 2.326 189 L HA 0.465 4.800 4.340 -0.007 0.000 0.278 189 L C 0.666 177.582 176.870 0.077 0.000 1.092 189 L CA -0.264 54.615 54.840 0.066 0.000 0.810 189 L CB 0.927 43.003 42.059 0.029 0.000 1.153 189 L HN 0.750 nan 8.230 nan 0.000 0.439 190 T N 0.555 115.135 114.554 0.042 0.000 2.907 190 T HA 0.741 5.086 4.350 -0.007 0.000 0.284 190 T C -1.919 172.801 174.700 0.033 0.000 1.004 190 T CA -1.463 60.657 62.100 0.032 0.000 1.063 190 T CB 0.928 69.795 68.868 -0.003 0.000 0.992 190 T HN 0.373 nan 8.240 nan 0.000 0.483 191 P HA 0.000 nan 4.420 nan 0.000 0.216 191 P CA 0.000 63.128 63.100 0.047 0.000 0.800 191 P CB 0.000 31.739 31.700 0.066 0.000 0.726