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 1q6w_1_L DATA FIRST_RESID 11 DATA SEQUENCE NPIYFESIQI GEKIEGLPRT VTETDIWTFA YLTADFFPLH TDVEFAKKTI DATA SEQUENCE FGKPIAQGXL VLSIALGXVD QVILSNYDVS SVIAFFGIKD VRFLRPVFIG DATA SEQUENCE DTIAASAEVV EKQDFDEKSG VVTYKLEVKN QRGELVLTAL YSALIRKTP 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.590 175.510 0.134 0.000 1.280 11 N CA 0.000 53.115 53.050 0.109 0.000 0.885 11 N CB 0.000 38.552 38.487 0.109 0.000 1.341 12 P HA 0.074 nan 4.420 nan 0.000 0.267 12 P C 0.167 177.330 177.300 -0.228 0.000 1.195 12 P CA 0.121 63.145 63.100 -0.128 0.000 0.773 12 P CB 0.892 32.431 31.700 -0.269 0.000 0.837 13 I N -0.279 120.077 120.570 -0.357 0.000 2.378 13 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 13 I C -0.424 175.459 176.117 -0.390 0.000 0.992 13 I CA -1.223 59.877 61.300 -0.334 0.000 1.154 13 I CB 0.828 38.539 38.000 -0.481 0.000 1.315 13 I HN 0.165 nan 8.210 nan 0.000 0.448 14 Y N 3.660 123.948 120.300 -0.021 0.000 2.519 14 Y HA 0.332 4.882 4.550 -0.000 0.000 0.324 14 Y C 0.950 176.888 175.900 0.063 0.000 1.214 14 Y CA -0.544 57.578 58.100 0.038 0.000 1.260 14 Y CB 0.574 39.064 38.460 0.050 0.000 1.311 14 Y HN 0.586 nan 8.280 nan 0.000 0.505 15 F N 1.895 121.920 119.950 0.125 0.000 2.087 15 F HA -0.294 4.234 4.527 0.000 0.000 0.299 15 F C 2.179 177.991 175.800 0.020 0.000 1.100 15 F CA 2.288 60.311 58.000 0.038 0.000 1.226 15 F CB -0.105 38.917 39.000 0.037 0.000 0.983 15 F HN 0.650 nan 8.300 nan 0.000 0.479 16 E N -0.822 119.380 120.200 0.002 0.000 2.268 16 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 16 E C 2.161 178.690 176.600 -0.119 0.000 0.995 16 E CA 1.240 57.564 56.400 -0.126 0.000 0.836 16 E CB -0.970 28.723 29.700 -0.010 0.000 0.763 16 E HN 0.394 nan 8.360 nan 0.000 0.491 17 S N 0.751 116.423 115.700 -0.045 0.000 2.406 17 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 17 S C 1.074 175.605 174.600 -0.114 0.000 1.020 17 S CA 0.171 58.342 58.200 -0.049 0.000 0.965 17 S CB 0.009 63.207 63.200 -0.003 0.000 0.798 17 S HN 0.172 nan 8.310 nan 0.000 0.488 18 I N 3.781 124.250 120.570 -0.169 0.000 2.452 18 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 18 I C 0.342 176.320 176.117 -0.232 0.000 1.079 18 I CA 0.173 61.356 61.300 -0.194 0.000 1.387 18 I CB -0.406 37.474 38.000 -0.201 0.000 1.404 18 I HN 0.377 nan 8.210 nan 0.000 0.522 19 Q N 6.224 125.922 119.800 -0.170 0.000 2.340 19 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 19 Q C -0.605 175.308 176.000 -0.145 0.000 1.031 19 Q CA -0.921 54.786 55.803 -0.160 0.000 0.804 19 Q CB 2.334 31.005 28.738 -0.112 0.000 1.286 19 Q HN 0.442 nan 8.270 nan 0.000 0.448 20 I N 2.209 122.687 120.570 -0.153 0.000 2.826 20 I HA -0.035 4.135 4.170 -0.000 0.000 0.295 20 I C 1.169 177.229 176.117 -0.096 0.000 1.213 20 I CA 1.992 63.210 61.300 -0.137 0.000 1.436 20 I CB 0.007 37.934 38.000 -0.122 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.229 112.978 108.800 -0.086 0.000 2.278 21 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.210 21 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.210 21 G C 0.114 174.993 174.900 -0.035 0.000 1.000 21 G CA -0.539 44.529 45.100 -0.053 0.000 0.635 21 G HN 0.629 nan 8.290 nan 0.000 0.495 22 E N 1.163 121.339 120.200 -0.040 0.000 2.414 22 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 22 E C 0.090 176.701 176.600 0.019 0.000 1.000 22 E CA 0.415 56.811 56.400 -0.007 0.000 0.914 22 E CB 0.946 30.642 29.700 -0.008 0.000 0.948 22 E HN 0.391 nan 8.360 nan 0.000 0.444 23 K N 3.431 123.853 120.400 0.037 0.000 2.316 23 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 23 K C -1.163 175.477 176.600 0.067 0.000 0.934 23 K CA -0.612 55.707 56.287 0.054 0.000 0.802 23 K CB 1.052 33.574 32.500 0.037 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.728 123.346 120.570 0.081 0.000 2.378 24 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 24 I C -0.606 175.542 176.117 0.052 0.000 0.992 24 I CA -0.804 60.540 61.300 0.072 0.000 1.154 24 I CB 1.893 39.941 38.000 0.081 0.000 1.315 24 I HN 0.584 nan 8.210 nan 0.000 0.448 25 E N 4.227 124.450 120.200 0.038 0.000 2.092 25 E HA 0.460 4.810 4.350 -0.000 0.000 0.271 25 E C 0.002 176.613 176.600 0.017 0.000 0.919 25 E CA -0.259 56.157 56.400 0.026 0.000 0.760 25 E CB 1.480 31.192 29.700 0.021 0.000 1.106 25 E HN 0.683 nan 8.360 nan 0.000 0.408 26 G N 3.334 112.141 108.800 0.013 0.000 2.507 26 G HA2 0.238 4.198 3.960 -0.000 0.000 0.271 26 G HA3 0.238 4.198 3.960 -0.000 0.000 0.271 26 G C -0.624 174.276 174.900 0.000 0.000 1.189 26 G CA -0.654 44.447 45.100 0.002 0.000 0.859 26 G HN 0.527 nan 8.290 nan 0.000 0.542 27 L N 2.103 123.323 121.223 -0.005 0.000 2.313 27 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 27 L C -1.829 175.039 176.870 -0.004 0.000 1.092 27 L CA -1.131 53.706 54.840 -0.004 0.000 0.831 27 L CB 0.856 42.911 42.059 -0.007 0.000 1.159 27 L HN 0.244 nan 8.230 nan 0.000 0.442 28 P HA 0.297 nan 4.420 nan 0.000 0.269 28 P C -1.319 175.980 177.300 -0.002 0.000 1.209 28 P CA -0.062 63.038 63.100 -0.000 0.000 0.776 28 P CB 0.490 32.192 31.700 0.004 0.000 0.876 29 R N -0.731 119.768 120.500 -0.003 0.000 2.604 29 R HA 0.562 4.902 4.340 -0.000 0.000 0.270 29 R C -1.324 174.976 176.300 -0.001 0.000 1.052 29 R CA -0.817 55.282 56.100 -0.002 0.000 0.902 29 R CB 0.324 30.620 30.300 -0.007 0.000 1.233 29 R HN 0.149 nan 8.270 nan 0.000 0.455 30 T N 2.197 116.753 114.554 0.004 0.000 2.737 30 T HA 0.086 4.436 4.350 -0.000 0.000 0.296 30 T C 0.227 174.930 174.700 0.006 0.000 0.922 30 T CA -0.434 61.671 62.100 0.009 0.000 1.079 30 T CB 1.062 69.938 68.868 0.014 0.000 0.892 30 T HN 0.420 nan 8.240 nan 0.000 0.514 31 V N 4.776 124.692 119.914 0.002 0.000 2.585 31 V HA 0.387 4.507 4.120 -0.000 0.000 0.296 31 V C 0.499 176.602 176.094 0.014 0.000 1.035 31 V CA 0.628 62.923 62.300 -0.007 0.000 1.084 31 V CB 1.187 32.993 31.823 -0.028 0.000 0.953 31 V HN 1.000 nan 8.190 nan 0.000 0.483 32 T N 3.487 118.052 114.554 0.018 0.000 2.888 32 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 32 T C 0.848 175.587 174.700 0.064 0.000 1.063 32 T CA 0.197 62.318 62.100 0.035 0.000 1.010 32 T CB 1.751 70.633 68.868 0.023 0.000 1.214 32 T HN 0.919 nan 8.240 nan 0.000 0.533 33 E N 0.313 120.553 120.200 0.066 0.000 2.058 33 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 33 E C 1.608 178.300 176.600 0.153 0.000 0.997 33 E CA 2.035 58.502 56.400 0.111 0.000 0.801 33 E CB -0.334 29.331 29.700 -0.057 0.000 0.746 33 E HN 0.757 nan 8.360 nan 0.000 0.450 34 T N 1.400 115.986 114.554 0.053 0.000 2.699 34 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 34 T C 1.301 176.051 174.700 0.082 0.000 1.036 34 T CA 1.521 63.657 62.100 0.061 0.000 1.147 34 T CB -0.365 68.523 68.868 0.033 0.000 0.862 34 T HN 0.227 nan 8.240 nan 0.000 0.446 35 D N 0.870 121.307 120.400 0.062 0.000 2.084 35 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 35 D C 2.224 178.540 176.300 0.026 0.000 0.990 35 D CA 0.821 54.841 54.000 0.033 0.000 0.826 35 D CB -0.263 40.537 40.800 0.000 0.000 0.971 35 D HN 0.247 nan 8.370 nan 0.000 0.453 36 I N 0.153 120.753 120.570 0.051 0.000 2.127 36 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 36 I C 2.637 178.666 176.117 -0.146 0.000 1.075 36 I CA 1.068 62.350 61.300 -0.029 0.000 1.334 36 I CB -1.271 36.778 38.000 0.081 0.000 1.040 36 I HN 0.257 nan 8.210 nan 0.000 0.405 37 W N 1.554 122.690 121.300 -0.273 0.000 2.363 37 W HA -0.195 4.465 4.660 -0.000 0.000 0.296 37 W C 2.693 178.750 176.519 -0.770 0.000 1.212 37 W CA 1.657 58.678 57.345 -0.541 0.000 1.260 37 W CB -0.632 28.535 29.460 -0.487 0.000 1.131 37 W HN 0.207 nan 8.180 nan 0.000 0.530 38 T N 0.509 114.925 114.554 -0.230 0.000 2.746 38 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 38 T C 1.431 176.081 174.700 -0.082 0.000 1.039 38 T CA 1.565 63.599 62.100 -0.109 0.000 1.142 38 T CB -0.742 68.153 68.868 0.044 0.000 0.866 38 T HN 0.005 nan 8.240 nan 0.000 0.444 39 F N 1.933 121.748 119.950 -0.224 0.000 2.134 39 F HA 0.033 4.560 4.527 0.000 0.000 0.299 39 F C 2.422 178.042 175.800 -0.301 0.000 1.097 39 F CA 0.843 58.708 58.000 -0.224 0.000 1.264 39 F CB -0.592 38.256 39.000 -0.254 0.000 1.001 39 F HN 0.134 nan 8.300 nan 0.000 0.479 40 A N -0.458 122.105 122.820 -0.429 0.000 1.902 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 40 A C 2.033 179.357 177.584 -0.433 0.000 1.181 40 A CA 1.671 53.265 52.037 -0.737 0.000 0.623 40 A CB -1.370 16.744 19.000 -1.476 0.000 0.818 40 A HN 0.466 nan 8.150 nan 0.000 0.443 41 Y N -0.711 119.437 120.300 -0.253 0.000 2.070 41 Y HA -0.168 4.382 4.550 0.000 0.000 0.280 41 Y C 2.294 178.147 175.900 -0.080 0.000 1.148 41 Y CA 0.915 59.014 58.100 -0.002 0.000 1.125 41 Y CB -1.389 37.113 38.460 0.071 0.000 0.975 41 Y HN 0.298 nan 8.280 nan 0.000 0.492 42 L N 0.157 121.391 121.223 0.017 0.000 2.043 42 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 42 L C 2.199 178.949 176.870 -0.201 0.000 1.075 42 L CA 2.732 57.507 54.840 -0.109 0.000 0.752 42 L CB -1.122 40.821 42.059 -0.194 0.000 0.891 42 L HN 0.446 nan 8.230 nan 0.000 0.432 43 T N -3.534 110.814 114.554 -0.344 0.000 3.086 43 T HA 0.408 4.758 4.350 -0.000 0.000 0.250 43 T C 1.118 175.732 174.700 -0.143 0.000 1.074 43 T CA 0.268 62.179 62.100 -0.315 0.000 0.988 43 T CB -0.337 68.217 68.868 -0.523 0.000 0.988 43 T HN 0.707 nan 8.240 nan 0.000 0.530 44 A N 1.196 123.990 122.820 -0.043 0.000 2.771 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.294 44 A C 0.242 177.896 177.584 0.117 0.000 1.500 44 A CA 1.048 53.145 52.037 0.101 0.000 0.829 44 A CB -2.320 16.715 19.000 0.058 0.000 0.998 44 A HN 0.708 nan 8.150 nan 0.000 0.526 45 D N -1.140 119.263 120.400 0.004 0.000 2.461 45 D HA 0.570 5.210 4.640 -0.000 0.000 0.240 45 D C -0.660 175.597 176.300 -0.071 0.000 1.094 45 D CA -0.523 53.484 54.000 0.011 0.000 0.868 45 D CB -0.003 40.762 40.800 -0.058 0.000 1.062 45 D HN 0.126 nan 8.370 nan 0.000 0.530 46 F N 4.094 124.026 119.950 -0.031 0.000 2.611 46 F HA 0.289 4.816 4.527 0.000 0.000 0.321 46 F C 0.122 175.886 175.800 -0.061 0.000 1.208 46 F CA -0.884 57.069 58.000 -0.078 0.000 1.249 46 F CB -0.124 38.818 39.000 -0.097 0.000 1.514 46 F HN 0.269 nan 8.300 nan 0.000 0.561 47 F N 5.397 125.309 119.950 -0.063 0.000 2.571 47 F HA 0.166 4.693 4.527 -0.000 0.000 0.384 47 F C -0.994 174.634 175.800 -0.287 0.000 1.058 47 F CA -2.483 55.429 58.000 -0.147 0.000 1.200 47 F CB 0.686 39.637 39.000 -0.083 0.000 1.077 47 F HN 0.133 nan 8.300 nan 0.000 0.558 48 P HA -0.277 nan 4.420 nan 0.000 0.218 48 P C 1.988 178.878 177.300 -0.682 0.000 1.146 48 P CA 1.450 64.002 63.100 -0.913 0.000 0.820 48 P CB 0.121 30.850 31.700 -1.618 0.000 0.778 49 L N -1.216 119.585 121.223 -0.703 0.000 2.201 49 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 49 L C 2.424 179.152 176.870 -0.236 0.000 1.105 49 L CA 1.585 56.305 54.840 -0.200 0.000 0.775 49 L CB -0.486 41.526 42.059 -0.078 0.000 0.913 49 L HN 0.107 nan 8.230 nan 0.000 0.440 50 H N -2.048 116.999 119.070 -0.038 0.000 2.516 50 H HA 0.108 4.664 4.556 -0.000 0.000 0.284 50 H C 1.509 176.712 175.328 -0.208 0.000 0.999 50 H CA 1.436 57.408 56.048 -0.127 0.000 1.303 50 H CB 0.164 29.798 29.762 -0.214 0.000 1.452 50 H HN 0.360 nan 8.280 nan 0.000 0.530 51 T N -1.823 112.655 114.554 -0.126 0.000 3.200 51 T HA 0.110 4.460 4.350 -0.000 0.000 0.284 51 T C -0.042 174.765 174.700 0.178 0.000 1.009 51 T CA -0.427 61.597 62.100 -0.127 0.000 0.907 51 T CB 0.430 69.066 68.868 -0.387 0.000 1.120 51 T HN -0.024 nan 8.240 nan 0.000 0.534 52 D N 1.103 121.573 120.400 0.117 0.000 2.420 52 D HA 0.301 4.941 4.640 -0.000 0.000 0.255 52 D C 1.228 177.647 176.300 0.199 0.000 1.185 52 D CA -0.467 53.620 54.000 0.145 0.000 0.904 52 D CB 1.826 42.649 40.800 0.039 0.000 1.102 52 D HN -0.068 nan 8.370 nan 0.000 0.534 53 V N 3.584 123.624 119.914 0.210 0.000 2.324 53 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 53 V C 2.153 178.343 176.094 0.159 0.000 1.060 53 V CA 1.726 64.135 62.300 0.181 0.000 1.042 53 V CB -0.226 31.685 31.823 0.147 0.000 0.650 53 V HN 0.469 nan 8.190 nan 0.000 0.450 54 E N -0.644 119.644 120.200 0.147 0.000 2.077 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 54 E C 1.821 178.505 176.600 0.140 0.000 0.989 54 E CA 1.275 57.747 56.400 0.120 0.000 0.800 54 E CB -0.423 29.337 29.700 0.100 0.000 0.746 54 E HN 0.613 nan 8.360 nan 0.000 0.452 55 F N 0.673 120.634 119.950 0.017 0.000 2.102 55 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 55 F C 2.041 177.850 175.800 0.015 0.000 1.105 55 F CA 1.502 59.498 58.000 -0.007 0.000 1.239 55 F CB -0.568 38.398 39.000 -0.056 0.000 0.991 55 F HN 0.038 nan 8.300 nan 0.000 0.474 56 A N 0.476 123.513 122.820 0.363 0.000 1.948 56 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 56 A C 2.234 179.901 177.584 0.138 0.000 1.177 56 A CA 2.024 54.227 52.037 0.276 0.000 0.636 56 A CB -0.789 18.365 19.000 0.256 0.000 0.815 56 A HN 0.503 nan 8.150 nan 0.000 0.449 57 K N -0.193 120.261 120.400 0.089 0.000 2.103 57 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 57 K C 1.468 178.062 176.600 -0.009 0.000 1.048 57 K CA 1.732 58.046 56.287 0.046 0.000 0.930 57 K CB -0.165 32.356 32.500 0.034 0.000 0.716 57 K HN 0.478 nan 8.250 nan 0.000 0.444 58 K N 0.883 121.230 120.400 -0.088 0.000 2.458 58 K HA -0.006 4.314 4.320 -0.000 0.000 0.194 58 K C 0.730 177.236 176.600 -0.157 0.000 1.024 58 K CA 0.398 56.599 56.287 -0.144 0.000 1.108 58 K CB 0.301 32.666 32.500 -0.226 0.000 0.846 58 K HN 0.256 nan 8.250 nan 0.000 0.518 59 T N -2.427 112.075 114.554 -0.088 0.000 2.897 59 T HA 0.248 4.598 4.350 -0.000 0.000 0.278 59 T C 1.122 175.809 174.700 -0.021 0.000 0.981 59 T CA -0.885 61.200 62.100 -0.025 0.000 0.973 59 T CB 1.211 70.177 68.868 0.163 0.000 1.092 59 T HN 0.057 nan 8.240 nan 0.000 0.543 60 I N -0.448 120.043 120.570 -0.133 0.000 2.916 60 I HA 0.035 4.205 4.170 -0.000 0.000 0.267 60 I C 0.798 176.731 176.117 -0.308 0.000 1.263 60 I CA 1.010 62.143 61.300 -0.279 0.000 1.471 60 I CB -0.201 37.532 38.000 -0.444 0.000 1.089 60 I HN 0.653 nan 8.210 nan 0.000 0.468 61 F N 0.160 120.178 119.950 0.113 0.000 2.656 61 F HA 0.287 4.814 4.527 -0.000 0.000 0.291 61 F C 2.107 178.036 175.800 0.215 0.000 1.122 61 F CA 0.726 58.853 58.000 0.212 0.000 1.427 61 F CB -0.203 38.929 39.000 0.220 0.000 1.125 61 F HN 0.179 nan 8.300 nan 0.000 0.583 62 G N -0.048 108.921 108.800 0.281 0.000 2.779 62 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 62 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 62 G C 0.693 175.711 174.900 0.197 0.000 1.243 62 G CA 0.495 45.699 45.100 0.173 0.000 0.769 62 G HN 0.195 nan 8.290 nan 0.000 0.516 63 K N 1.438 122.016 120.400 0.295 0.000 2.258 63 K HA 0.575 4.895 4.320 -0.000 0.000 0.236 63 K C -2.542 174.265 176.600 0.346 0.000 1.008 63 K CA -1.836 54.616 56.287 0.276 0.000 0.869 63 K CB 1.989 34.622 32.500 0.222 0.000 1.171 63 K HN 0.223 nan 8.250 nan 0.000 0.447 64 P HA 0.325 nan 4.420 nan 0.000 0.277 64 P C -0.340 177.060 177.300 0.167 0.000 1.240 64 P CA -0.361 62.864 63.100 0.210 0.000 0.798 64 P CB 0.639 32.474 31.700 0.225 0.000 0.979 65 I N -2.099 118.476 120.570 0.008 0.000 3.002 65 I HA 0.800 4.970 4.170 -0.000 0.000 0.310 65 I C -0.415 175.688 176.117 -0.024 0.000 1.087 65 I CA -1.748 59.459 61.300 -0.154 0.000 1.017 65 I CB 2.092 39.759 38.000 -0.555 0.000 1.226 65 I HN 0.242 nan 8.210 nan 0.000 0.443 66 A N 2.567 125.288 122.820 -0.164 0.000 2.366 66 A HA 0.396 4.716 4.320 -0.000 0.000 0.249 66 A C -0.155 177.178 177.584 -0.418 0.000 1.084 66 A CA -0.167 51.722 52.037 -0.247 0.000 0.794 66 A CB 0.083 18.941 19.000 -0.236 0.000 1.034 66 A HN 0.761 nan 8.150 nan 0.000 0.491 67 Q N 0.481 119.850 119.800 -0.720 0.000 2.327 67 Q HA 0.452 4.792 4.340 -0.000 0.000 0.254 67 Q C 0.942 176.568 176.000 -0.624 0.000 0.952 67 Q CA 0.720 55.993 55.803 -0.883 0.000 0.884 67 Q CB 0.698 28.893 28.738 -0.905 0.000 1.224 67 Q HN 0.926 nan 8.270 nan 0.000 0.422 71 V N 1.188 120.900 119.914 -0.337 0.000 2.343 71 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 71 V C 2.374 178.403 176.094 -0.107 0.000 1.051 71 V CA 2.148 64.345 62.300 -0.172 0.000 1.036 71 V CB -0.777 30.983 31.823 -0.105 0.000 0.654 71 V HN 0.484 nan 8.190 nan 0.000 0.451 72 L N 0.182 121.359 121.223 -0.077 0.000 2.017 72 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 72 L C 2.524 179.349 176.870 -0.076 0.000 1.073 72 L CA 2.154 56.968 54.840 -0.042 0.000 0.745 72 L CB -0.802 41.267 42.059 0.017 0.000 0.894 72 L HN 0.276 nan 8.230 nan 0.000 0.432 73 S N -0.294 115.350 115.700 -0.093 0.000 2.356 73 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 73 S C 1.997 176.555 174.600 -0.071 0.000 1.032 73 S CA 1.764 59.928 58.200 -0.059 0.000 1.005 73 S CB -0.427 62.764 63.200 -0.016 0.000 0.867 73 S HN 0.473 nan 8.310 nan 0.000 0.449 74 I N 1.571 122.086 120.570 -0.092 0.000 2.286 74 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 74 I C 2.656 178.732 176.117 -0.068 0.000 1.115 74 I CA 0.976 62.232 61.300 -0.073 0.000 1.392 74 I CB -0.547 37.405 38.000 -0.080 0.000 1.065 74 I HN 0.265 nan 8.210 nan 0.000 0.418 75 A N 1.337 124.112 122.820 -0.075 0.000 1.845 75 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 75 A C 2.274 179.800 177.584 -0.096 0.000 1.195 75 A CA 1.418 53.415 52.037 -0.067 0.000 0.616 75 A CB -0.996 17.971 19.000 -0.055 0.000 0.832 75 A HN 0.353 nan 8.150 nan 0.000 0.443 76 L N -0.113 121.021 121.223 -0.148 0.000 2.081 76 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 76 L C 1.997 178.762 176.870 -0.175 0.000 1.080 76 L CA 0.433 55.128 54.840 -0.242 0.000 0.754 76 L CB -1.175 40.696 42.059 -0.312 0.000 0.893 76 L HN 0.512 nan 8.230 nan 0.000 0.433 80 D N 0.411 120.756 120.400 -0.091 0.000 2.178 80 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 80 D C 1.883 178.155 176.300 -0.048 0.000 0.974 80 D CA 1.910 55.855 54.000 -0.091 0.000 0.841 80 D CB 0.183 40.907 40.800 -0.127 0.000 0.953 80 D HN 0.534 nan 8.370 nan 0.000 0.478 81 Q N -0.494 119.281 119.800 -0.041 0.000 2.135 81 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 81 Q C 1.968 177.956 176.000 -0.019 0.000 0.981 81 Q CA 1.128 56.915 55.803 -0.028 0.000 0.856 81 Q CB 0.156 28.878 28.738 -0.026 0.000 0.902 81 Q HN 0.221 nan 8.270 nan 0.000 0.425 82 V N 0.456 120.363 119.914 -0.012 0.000 2.379 82 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 82 V C 2.136 178.240 176.094 0.016 0.000 1.044 82 V CA 1.503 63.801 62.300 -0.003 0.000 1.036 82 V CB -0.388 31.441 31.823 0.011 0.000 0.664 82 V HN 0.389 nan 8.190 nan 0.000 0.453 83 I N -0.644 119.958 120.570 0.053 0.000 2.179 83 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 83 I C 2.376 178.554 176.117 0.102 0.000 1.088 83 I CA 1.159 62.548 61.300 0.150 0.000 1.357 83 I CB -0.376 37.686 38.000 0.104 0.000 1.051 83 I HN 0.264 nan 8.210 nan 0.000 0.409 84 L N 0.801 122.042 121.223 0.031 0.000 2.081 84 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 84 L C 2.475 179.339 176.870 -0.010 0.000 1.080 84 L CA 2.060 56.906 54.840 0.010 0.000 0.754 84 L CB -0.863 41.190 42.059 -0.010 0.000 0.893 84 L HN 0.334 nan 8.230 nan 0.000 0.433 85 S N -3.090 112.590 115.700 -0.033 0.000 2.577 85 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 85 S C 1.102 175.630 174.600 -0.119 0.000 0.962 85 S CA 0.133 58.298 58.200 -0.059 0.000 0.921 85 S CB -0.141 63.029 63.200 -0.049 0.000 0.789 85 S HN 0.431 nan 8.310 nan 0.000 0.497 86 N N -0.619 117.967 118.700 -0.190 0.000 2.168 86 N HA 0.324 5.064 4.740 -0.000 0.000 0.216 86 N C -1.163 173.939 175.510 -0.681 0.000 1.259 86 N CA 0.018 52.795 53.050 -0.455 0.000 0.902 86 N CB 0.755 38.865 38.487 -0.629 0.000 1.079 86 N HN 0.328 nan 8.380 nan 0.000 0.507 87 Y N -0.350 119.936 120.300 -0.024 0.000 2.588 87 Y HA 0.323 4.873 4.550 -0.000 0.000 0.343 87 Y C -0.895 174.981 175.900 -0.041 0.000 1.065 87 Y CA -1.647 56.433 58.100 -0.033 0.000 1.038 87 Y CB 1.022 39.458 38.460 -0.040 0.000 1.297 87 Y HN -0.209 nan 8.280 nan 0.000 0.467 88 D N 1.312 121.793 120.400 0.136 0.000 2.365 88 D HA 0.168 4.808 4.640 -0.000 0.000 0.237 88 D C 0.556 176.861 176.300 0.009 0.000 1.190 88 D CA -0.100 53.926 54.000 0.044 0.000 0.867 88 D CB 1.293 42.105 40.800 0.020 0.000 1.050 88 D HN 0.452 nan 8.370 nan 0.000 0.491 89 V N 2.154 122.074 119.914 0.010 0.000 3.602 89 V HA 0.004 4.124 4.120 -0.000 0.000 0.289 89 V C 1.558 177.631 176.094 -0.036 0.000 1.265 89 V CA 0.712 63.001 62.300 -0.019 0.000 1.202 89 V CB -1.101 30.719 31.823 -0.006 0.000 1.012 89 V HN 0.474 nan 8.190 nan 0.000 0.431 90 S N 1.297 116.973 115.700 -0.040 0.000 2.474 90 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 90 S C 1.895 176.470 174.600 -0.043 0.000 0.997 90 S CA 1.314 59.498 58.200 -0.027 0.000 0.949 90 S CB -0.686 62.508 63.200 -0.011 0.000 0.766 90 S HN 0.966 nan 8.310 nan 0.000 0.517 91 S N 0.620 116.254 115.700 -0.109 0.000 2.527 91 S HA 0.181 4.651 4.470 -0.000 0.000 0.222 91 S C 0.540 175.106 174.600 -0.056 0.000 0.985 91 S CA -0.174 57.952 58.200 -0.124 0.000 0.921 91 S CB -0.509 62.478 63.200 -0.356 0.000 0.772 91 S HN 0.304 nan 8.310 nan 0.000 0.529 92 V N 3.417 123.302 119.914 -0.048 0.000 2.352 92 V HA 0.233 4.353 4.120 -0.000 0.000 0.253 92 V C 1.206 177.302 176.094 0.003 0.000 1.083 92 V CA -0.142 62.146 62.300 -0.019 0.000 0.993 92 V CB -0.440 31.365 31.823 -0.030 0.000 1.111 92 V HN 0.440 nan 8.190 nan 0.000 0.490 93 I N 3.179 123.760 120.570 0.017 0.000 2.193 93 I HA 0.112 4.282 4.170 -0.000 0.000 0.240 93 I C 1.205 177.353 176.117 0.051 0.000 1.084 93 I CA 1.486 62.805 61.300 0.031 0.000 1.365 93 I CB 0.057 38.075 38.000 0.031 0.000 1.064 93 I HN 0.691 nan 8.210 nan 0.000 0.410 94 A N -0.475 122.391 122.820 0.077 0.000 2.610 94 A HA 0.441 4.761 4.320 -0.000 0.000 0.291 94 A C -1.367 176.354 177.584 0.229 0.000 1.086 94 A CA -0.498 51.616 52.037 0.128 0.000 0.677 94 A CB 0.681 19.748 19.000 0.111 0.000 1.278 94 A HN 0.131 nan 8.150 nan 0.000 0.414 95 F N 2.210 122.195 119.950 0.059 0.000 2.404 95 F HA 0.361 4.888 4.527 0.000 0.000 0.359 95 F C 0.509 176.370 175.800 0.101 0.000 1.134 95 F CA -0.566 57.485 58.000 0.086 0.000 1.160 95 F CB 0.359 39.380 39.000 0.035 0.000 1.186 95 F HN 0.724 nan 8.300 nan 0.000 0.526 96 F N 4.317 124.465 119.950 0.330 0.000 2.060 96 F HA 0.207 4.734 4.527 0.000 0.000 0.295 96 F C 1.329 177.124 175.800 -0.009 0.000 1.120 96 F CA 1.748 59.798 58.000 0.084 0.000 1.205 96 F CB -0.304 38.718 39.000 0.038 0.000 0.986 96 F HN 0.431 nan 8.300 nan 0.000 0.470 97 G N -1.164 107.747 108.800 0.185 0.000 2.441 97 G HA2 0.432 4.392 3.960 -0.000 0.000 0.294 97 G HA3 0.432 4.392 3.960 -0.000 0.000 0.294 97 G C -1.849 173.099 174.900 0.079 0.000 1.393 97 G CA -0.771 44.295 45.100 -0.055 0.000 0.796 97 G HN -0.013 nan 8.290 nan 0.000 0.494 98 I N 1.565 122.132 120.570 -0.004 0.000 2.464 98 I HA 0.219 4.389 4.170 -0.000 0.000 0.277 98 I C 1.108 177.273 176.117 0.080 0.000 1.040 98 I CA -0.670 60.693 61.300 0.104 0.000 1.153 98 I CB 1.678 39.690 38.000 0.019 0.000 1.274 98 I HN 0.627 nan 8.210 nan 0.000 0.469 99 K N 4.369 124.841 120.400 0.119 0.000 1.980 99 K HA -0.157 4.163 4.320 -0.000 0.000 0.229 99 K C 0.505 177.129 176.600 0.039 0.000 1.026 99 K CA 1.859 58.190 56.287 0.074 0.000 1.055 99 K CB 0.073 32.619 32.500 0.076 0.000 0.741 99 K HN 0.614 nan 8.250 nan 0.000 0.448 100 D N -0.967 119.452 120.400 0.030 0.000 2.433 100 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 100 D C -1.472 174.799 176.300 -0.049 0.000 1.026 100 D CA -0.602 53.391 54.000 -0.012 0.000 0.884 100 D CB 1.885 42.676 40.800 -0.015 0.000 1.384 100 D HN 0.016 nan 8.370 nan 0.000 0.477 101 V N 3.192 123.028 119.914 -0.130 0.000 2.623 101 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 101 V C -0.344 175.492 176.094 -0.431 0.000 1.054 101 V CA -0.756 61.371 62.300 -0.288 0.000 0.882 101 V CB 1.948 33.557 31.823 -0.356 0.000 1.002 101 V HN 0.467 nan 8.190 nan 0.000 0.424 102 R N 3.769 124.010 120.500 -0.432 0.000 2.439 102 R HA 0.563 4.903 4.340 -0.000 0.000 0.310 102 R C -1.468 174.591 176.300 -0.402 0.000 0.955 102 R CA -0.440 55.452 56.100 -0.347 0.000 0.853 102 R CB 2.016 32.233 30.300 -0.138 0.000 1.171 102 R HN 0.605 nan 8.270 nan 0.000 0.449 103 F N 4.485 124.435 119.950 -0.001 0.000 2.377 103 F HA 0.188 4.715 4.527 -0.000 0.000 0.360 103 F C 1.391 177.198 175.800 0.011 0.000 1.147 103 F CA -0.445 57.549 58.000 -0.009 0.000 1.170 103 F CB 0.589 39.576 39.000 -0.021 0.000 1.339 103 F HN 0.377 nan 8.300 nan 0.000 0.552 104 L N 1.265 122.566 121.223 0.129 0.000 2.071 104 L HA 0.143 4.483 4.340 -0.000 0.000 0.201 104 L C 1.086 178.024 176.870 0.113 0.000 1.076 104 L CA 0.758 55.657 54.840 0.097 0.000 0.755 104 L CB -0.122 41.970 42.059 0.056 0.000 0.915 104 L HN 0.383 nan 8.230 nan 0.000 0.445 105 R N -0.020 120.540 120.500 0.100 0.000 2.807 105 R HA 0.419 4.759 4.340 -0.000 0.000 0.276 105 R C -2.624 173.698 176.300 0.037 0.000 0.979 105 R CA -1.995 54.161 56.100 0.093 0.000 0.928 105 R CB 1.790 32.139 30.300 0.081 0.000 1.191 105 R HN -0.183 nan 8.270 nan 0.000 0.471 106 P HA 0.147 nan 4.420 nan 0.000 0.277 106 P C -1.034 176.031 177.300 -0.391 0.000 1.240 106 P CA -0.321 62.610 63.100 -0.281 0.000 0.798 106 P CB 1.293 32.750 31.700 -0.405 0.000 0.979 107 V N 3.554 123.209 119.914 -0.431 0.000 2.347 107 V HA 0.271 4.391 4.120 -0.000 0.000 0.280 107 V C 0.173 176.037 176.094 -0.383 0.000 1.021 107 V CA -0.327 61.798 62.300 -0.291 0.000 0.847 107 V CB 0.144 31.869 31.823 -0.164 0.000 0.990 107 V HN 0.367 nan 8.190 nan 0.000 0.444 108 F N 3.423 123.374 119.950 0.002 0.000 2.378 108 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 108 F C 1.552 177.361 175.800 0.016 0.000 1.097 108 F CA -0.698 57.311 58.000 0.015 0.000 1.079 108 F CB 0.789 39.810 39.000 0.037 0.000 1.240 108 F HN 0.325 nan 8.300 nan 0.000 0.519 109 I N 1.218 121.935 120.570 0.246 0.000 2.479 109 I HA -0.262 3.908 4.170 -0.000 0.000 0.258 109 I C 1.949 178.130 176.117 0.108 0.000 1.165 109 I CA 1.743 63.131 61.300 0.147 0.000 1.422 109 I CB -0.556 37.532 38.000 0.146 0.000 1.087 109 I HN 0.783 nan 8.210 nan 0.000 0.441 110 G N -0.923 107.951 108.800 0.124 0.000 3.192 110 G HA2 0.036 3.996 3.960 -0.000 0.000 0.239 110 G HA3 0.036 3.996 3.960 -0.000 0.000 0.239 110 G C 0.040 174.986 174.900 0.077 0.000 1.084 110 G CA -0.272 44.876 45.100 0.080 0.000 0.784 110 G HN 0.155 nan 8.290 nan 0.000 0.540 111 D N 1.064 121.525 120.400 0.101 0.000 2.399 111 D HA 0.336 4.976 4.640 -0.000 0.000 0.241 111 D C -0.056 176.271 176.300 0.045 0.000 1.133 111 D CA 0.749 54.799 54.000 0.083 0.000 0.890 111 D CB 1.237 42.097 40.800 0.100 0.000 1.201 111 D HN -0.142 nan 8.370 nan 0.000 0.432 112 T N 1.937 116.513 114.554 0.037 0.000 2.842 112 T HA 0.451 4.801 4.350 -0.000 0.000 0.308 112 T C 0.395 175.105 174.700 0.017 0.000 1.041 112 T CA -0.663 61.450 62.100 0.022 0.000 0.964 112 T CB 0.037 68.918 68.868 0.020 0.000 0.972 112 T HN 0.246 nan 8.240 nan 0.000 0.460 113 I N 0.621 121.194 120.570 0.005 0.000 2.488 113 I HA 0.932 5.102 4.170 -0.000 0.000 0.299 113 I C -0.260 175.856 176.117 -0.000 0.000 0.984 113 I CA -1.131 60.169 61.300 0.001 0.000 1.250 113 I CB 1.326 39.318 38.000 -0.013 0.000 1.389 113 I HN 0.560 nan 8.210 nan 0.000 0.488 114 A N 4.267 127.089 122.820 0.004 0.000 2.398 114 A HA 0.882 5.202 4.320 -0.000 0.000 0.301 114 A C -0.623 176.965 177.584 0.007 0.000 1.041 114 A CA -0.506 51.533 52.037 0.004 0.000 0.711 114 A CB 1.448 20.454 19.000 0.009 0.000 1.240 114 A HN 1.141 nan 8.150 nan 0.000 0.420 115 A N 1.358 124.181 122.820 0.004 0.000 2.356 115 A HA 0.939 5.259 4.320 -0.000 0.000 0.323 115 A C 0.071 177.669 177.584 0.023 0.000 1.119 115 A CA 0.041 52.085 52.037 0.012 0.000 0.790 115 A CB 1.175 20.175 19.000 -0.000 0.000 1.273 115 A HN 2.170 nan 8.150 nan 0.000 0.452 116 S N -0.245 115.480 115.700 0.041 0.000 2.546 116 S HA 0.848 5.318 4.470 -0.000 0.000 0.274 116 S C -0.645 174.008 174.600 0.088 0.000 1.121 116 S CA -0.088 58.144 58.200 0.053 0.000 0.887 116 S CB 1.667 64.893 63.200 0.044 0.000 1.094 116 S HN 2.127 nan 8.310 nan 0.000 0.474 117 A N 1.256 124.140 122.820 0.108 0.000 2.371 117 A HA 0.842 5.162 4.320 -0.000 0.000 0.311 117 A C -0.678 176.998 177.584 0.153 0.000 1.068 117 A CA -0.607 51.529 52.037 0.165 0.000 0.744 117 A CB 1.511 20.636 19.000 0.208 0.000 1.239 117 A HN 0.928 nan 8.150 nan 0.000 0.435 118 E N 1.961 122.239 120.200 0.130 0.000 2.256 118 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 118 E C -1.417 175.166 176.600 -0.027 0.000 0.877 118 E CA -0.636 55.800 56.400 0.061 0.000 0.757 118 E CB 1.944 31.656 29.700 0.020 0.000 1.183 118 E HN 0.435 nan 8.360 nan 0.000 0.418 119 V N 5.107 124.948 119.914 -0.122 0.000 2.479 119 V HA 0.019 4.139 4.120 -0.000 0.000 0.281 119 V C 1.106 177.062 176.094 -0.230 0.000 1.031 119 V CA 0.298 62.387 62.300 -0.351 0.000 1.038 119 V CB 0.758 32.369 31.823 -0.354 0.000 0.981 119 V HN 0.671 nan 8.190 nan 0.000 0.478 120 V N 1.354 121.123 119.914 -0.242 0.000 3.604 120 V HA 0.504 4.624 4.120 -0.000 0.000 0.277 120 V C 0.299 176.310 176.094 -0.139 0.000 1.399 120 V CA 0.337 62.547 62.300 -0.149 0.000 1.034 120 V CB 0.172 31.932 31.823 -0.105 0.000 0.824 120 V HN 0.835 nan 8.190 nan 0.000 0.439 121 E N 0.443 120.535 120.200 -0.180 0.000 2.390 121 E HA 0.573 4.923 4.350 -0.000 0.000 0.280 121 E C -1.791 174.736 176.600 -0.121 0.000 0.992 121 E CA -0.776 55.549 56.400 -0.124 0.000 0.790 121 E CB 2.284 31.934 29.700 -0.084 0.000 1.248 121 E HN 0.368 nan 8.360 nan 0.000 0.447 122 K N 2.295 122.665 120.400 -0.049 0.000 2.535 122 K HA 0.299 4.619 4.320 -0.000 0.000 0.251 122 K C -1.569 175.112 176.600 0.135 0.000 0.942 122 K CA -0.738 55.587 56.287 0.064 0.000 0.798 122 K CB 2.241 34.715 32.500 -0.042 0.000 1.267 122 K HN 0.526 nan 8.250 nan 0.000 0.434 123 Q N 1.253 121.166 119.800 0.188 0.000 2.280 123 Q HA 0.254 4.594 4.340 -0.000 0.000 0.259 123 Q C -1.443 174.581 176.000 0.040 0.000 0.964 123 Q CA -0.914 54.955 55.803 0.110 0.000 0.844 123 Q CB 1.605 30.365 28.738 0.036 0.000 1.334 123 Q HN 0.485 nan 8.270 nan 0.000 0.423 124 D N 1.408 121.840 120.400 0.053 0.000 2.474 124 D HA -0.066 4.574 4.640 -0.000 0.000 0.232 124 D C -0.731 175.545 176.300 -0.041 0.000 1.177 124 D CA 0.699 54.654 54.000 -0.075 0.000 0.876 124 D CB 0.489 41.291 40.800 0.004 0.000 1.208 124 D HN 0.566 nan 8.370 nan 0.000 0.464 125 F N 1.163 120.953 119.950 -0.265 0.000 2.495 125 F HA 0.198 4.725 4.527 -0.000 0.000 0.272 125 F C 0.111 175.843 175.800 -0.115 0.000 0.919 125 F CA 0.523 58.407 58.000 -0.195 0.000 1.178 125 F CB 0.365 39.214 39.000 -0.252 0.000 1.030 125 F HN 0.559 nan 8.300 nan 0.000 0.777 126 D N -0.783 119.578 120.400 -0.065 0.000 2.825 126 D HA 0.066 4.706 4.640 -0.000 0.000 0.327 126 D C 0.270 176.546 176.300 -0.039 0.000 1.277 126 D CA -0.044 53.891 54.000 -0.109 0.000 0.950 126 D CB 0.222 40.974 40.800 -0.079 0.000 1.438 126 D HN 0.106 nan 8.370 nan 0.000 0.526 127 E N 0.333 120.516 120.200 -0.027 0.000 2.418 127 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 127 E C 0.722 177.328 176.600 0.009 0.000 1.026 127 E CA 0.957 57.351 56.400 -0.009 0.000 0.862 127 E CB -0.129 29.566 29.700 -0.009 0.000 0.799 127 E HN 0.468 nan 8.360 nan 0.000 0.518 128 K N 0.418 120.832 120.400 0.025 0.000 2.374 128 K HA 0.153 4.473 4.320 -0.000 0.000 0.202 128 K C 0.172 176.794 176.600 0.037 0.000 1.040 128 K CA 0.419 56.730 56.287 0.041 0.000 1.085 128 K CB 0.823 33.356 32.500 0.055 0.000 0.873 128 K HN 0.213 nan 8.250 nan 0.000 0.539 129 S N -1.049 114.651 115.700 0.000 0.000 2.615 129 S HA 0.676 5.146 4.470 -0.000 0.000 0.268 129 S C -0.657 173.765 174.600 -0.298 0.000 1.146 129 S CA -0.855 57.286 58.200 -0.099 0.000 0.818 129 S CB 1.850 65.028 63.200 -0.035 0.000 1.111 129 S HN 0.092 nan 8.310 nan 0.000 0.465 130 G N -0.192 108.206 108.800 -0.669 0.000 2.672 130 G HA2 0.715 4.675 3.960 -0.000 0.000 0.292 130 G HA3 0.715 4.675 3.960 -0.000 0.000 0.292 130 G C -0.768 173.727 174.900 -0.675 0.000 1.375 130 G CA -0.326 44.143 45.100 -1.053 0.000 0.890 130 G HN 1.795 nan 8.290 nan 0.000 0.476 131 V N -1.028 118.605 119.914 -0.468 0.000 2.427 131 V HA 0.807 4.927 4.120 -0.000 0.000 0.286 131 V C -0.302 175.757 176.094 -0.058 0.000 1.034 131 V CA -0.900 61.185 62.300 -0.358 0.000 0.893 131 V CB 1.192 32.623 31.823 -0.652 0.000 0.982 131 V HN 0.520 nan 8.190 nan 0.000 0.452 132 V N 3.935 123.845 119.914 -0.006 0.000 2.459 132 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 132 V C 0.449 176.444 176.094 -0.165 0.000 1.029 132 V CA -0.097 62.160 62.300 -0.071 0.000 0.874 132 V CB 1.857 33.623 31.823 -0.096 0.000 0.985 132 V HN 1.074 nan 8.190 nan 0.000 0.438 133 T N 4.647 119.026 114.554 -0.292 0.000 2.794 133 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 133 T C -1.054 173.360 174.700 -0.477 0.000 0.987 133 T CA -0.145 61.814 62.100 -0.236 0.000 0.993 133 T CB 0.659 69.455 68.868 -0.121 0.000 0.939 133 T HN 0.429 nan 8.240 nan 0.000 0.449 134 Y N 1.325 121.353 120.300 -0.454 0.000 2.468 134 Y HA 0.532 5.082 4.550 -0.000 0.000 0.342 134 Y C 0.430 176.093 175.900 -0.395 0.000 1.021 134 Y CA -1.222 56.561 58.100 -0.529 0.000 1.079 134 Y CB 1.467 39.357 38.460 -0.949 0.000 1.226 134 Y HN 0.388 nan 8.280 nan 0.000 0.460 135 K N 2.921 123.297 120.400 -0.041 0.000 2.240 135 K HA 0.496 4.816 4.320 -0.000 0.000 0.271 135 K C -1.660 175.002 176.600 0.104 0.000 1.018 135 K CA -0.740 55.559 56.287 0.021 0.000 0.874 135 K CB 0.762 33.265 32.500 0.005 0.000 1.098 135 K HN 0.638 nan 8.250 nan 0.000 0.458 136 L N 3.652 124.979 121.223 0.173 0.000 2.289 136 L HA 0.392 4.732 4.340 -0.000 0.000 0.285 136 L C -1.040 175.888 176.870 0.097 0.000 1.049 136 L CA 0.256 55.216 54.840 0.201 0.000 0.804 136 L CB 1.379 43.611 42.059 0.288 0.000 1.195 136 L HN 0.688 nan 8.230 nan 0.000 0.428 137 E N 3.508 123.752 120.200 0.073 0.000 2.246 137 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 137 E C -1.642 174.977 176.600 0.032 0.000 0.880 137 E CA -0.681 55.743 56.400 0.042 0.000 0.762 137 E CB 2.343 32.064 29.700 0.036 0.000 1.180 137 E HN 0.422 nan 8.360 nan 0.000 0.416 138 V N 3.915 123.842 119.914 0.021 0.000 2.540 138 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 138 V C -0.310 175.795 176.094 0.018 0.000 1.035 138 V CA -0.777 61.532 62.300 0.015 0.000 0.873 138 V CB 1.512 33.340 31.823 0.008 0.000 0.992 138 V HN 0.624 nan 8.190 nan 0.000 0.428 139 K N 2.424 122.835 120.400 0.018 0.000 2.433 139 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 139 K C -0.822 175.792 176.600 0.023 0.000 1.015 139 K CA -0.974 55.327 56.287 0.023 0.000 0.860 139 K CB 2.109 34.624 32.500 0.024 0.000 1.359 139 K HN 0.615 nan 8.250 nan 0.000 0.452 140 N N -0.638 118.081 118.700 0.031 0.000 2.604 140 N HA -0.029 4.711 4.740 -0.000 0.000 0.297 140 N C 0.853 176.384 175.510 0.035 0.000 1.266 140 N CA -0.649 52.422 53.050 0.036 0.000 0.961 140 N CB 0.298 38.817 38.487 0.054 0.000 1.166 140 N HN 0.738 nan 8.380 nan 0.000 0.601 141 Q N 0.028 119.851 119.800 0.039 0.000 2.248 141 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 141 Q C 0.174 176.193 176.000 0.032 0.000 0.984 141 Q CA 1.568 57.391 55.803 0.033 0.000 0.875 141 Q CB -0.472 28.286 28.738 0.034 0.000 0.910 141 Q HN 0.869 nan 8.270 nan 0.000 0.433 142 R N -0.542 119.981 120.500 0.039 0.000 2.694 142 R HA 0.473 4.813 4.340 -0.000 0.000 0.334 142 R C 0.830 177.150 176.300 0.034 0.000 1.143 142 R CA 0.211 56.332 56.100 0.035 0.000 1.073 142 R CB -0.091 30.232 30.300 0.039 0.000 1.366 142 R HN 0.225 nan 8.270 nan 0.000 0.577 143 G N 0.776 109.594 108.800 0.031 0.000 2.257 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G C -0.106 174.813 174.900 0.031 0.000 0.984 143 G CA 0.496 45.612 45.100 0.028 0.000 0.626 143 G HN 0.573 nan 8.290 nan 0.000 0.540 144 E N -0.148 120.075 120.200 0.039 0.000 2.413 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.263 144 E C 0.096 176.720 176.600 0.039 0.000 1.015 144 E CA -0.533 55.893 56.400 0.043 0.000 0.916 144 E CB 1.031 30.765 29.700 0.056 0.000 0.947 144 E HN 0.205 nan 8.360 nan 0.000 0.440 145 L N 4.766 126.011 121.223 0.037 0.000 2.295 145 L HA 0.011 4.351 4.340 -0.000 0.000 0.288 145 L C 0.635 177.527 176.870 0.038 0.000 1.079 145 L CA 0.207 55.067 54.840 0.032 0.000 0.830 145 L CB 1.037 43.112 42.059 0.027 0.000 1.200 145 L HN 0.568 nan 8.230 nan 0.000 0.438 146 V N 3.531 123.467 119.914 0.035 0.000 2.825 146 V HA 0.285 4.404 4.120 -0.000 0.000 0.246 146 V C 0.415 176.540 176.094 0.051 0.000 1.068 146 V CA 0.475 62.800 62.300 0.041 0.000 1.088 146 V CB -0.147 31.692 31.823 0.025 0.000 0.733 146 V HN 0.579 nan 8.190 nan 0.000 0.468 147 L N -0.633 120.609 121.223 0.031 0.000 2.466 147 L HA 0.772 5.112 4.340 -0.000 0.000 0.258 147 L C -1.005 175.852 176.870 -0.021 0.000 0.973 147 L CA -0.009 54.836 54.840 0.008 0.000 0.826 147 L CB 2.335 44.416 42.059 0.035 0.000 1.372 147 L HN 0.125 nan 8.230 nan 0.000 0.409 148 T N 2.532 117.046 114.554 -0.067 0.000 2.909 148 T HA 0.922 5.272 4.350 -0.000 0.000 0.299 148 T C -1.403 173.255 174.700 -0.069 0.000 1.073 148 T CA 0.189 62.264 62.100 -0.041 0.000 0.999 148 T CB 1.651 70.502 68.868 -0.027 0.000 1.098 148 T HN 1.026 nan 8.240 nan 0.000 0.477 149 A N 2.841 125.661 122.820 -0.000 0.000 2.610 149 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 149 A C -2.327 175.325 177.584 0.113 0.000 1.086 149 A CA -0.610 51.443 52.037 0.027 0.000 0.677 149 A CB 1.510 20.526 19.000 0.027 0.000 1.278 149 A HN 0.699 nan 8.150 nan 0.000 0.414 150 L N 1.720 123.018 121.223 0.125 0.000 2.376 150 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 150 L C -1.030 175.982 176.870 0.238 0.000 0.987 150 L CA -0.297 54.620 54.840 0.127 0.000 0.828 150 L CB 1.173 43.267 42.059 0.059 0.000 1.249 150 L HN 0.776 nan 8.230 nan 0.000 0.409 151 Y N 1.472 121.872 120.300 0.167 0.000 2.581 151 Y HA 0.913 5.463 4.550 -0.000 0.000 0.345 151 Y C -0.651 175.446 175.900 0.328 0.000 1.036 151 Y CA -1.143 57.108 58.100 0.252 0.000 1.042 151 Y CB 1.876 40.521 38.460 0.307 0.000 1.289 151 Y HN 0.518 nan 8.280 nan 0.000 0.471 152 S N 1.260 117.257 115.700 0.495 0.000 2.549 152 S HA 0.963 5.433 4.470 -0.000 0.000 0.280 152 S C -1.136 173.780 174.600 0.526 0.000 1.109 152 S CA -0.449 57.977 58.200 0.377 0.000 0.905 152 S CB 1.657 64.993 63.200 0.227 0.000 1.081 152 S HN 1.459 nan 8.310 nan 0.000 0.477 153 A N 1.883 124.931 122.820 0.379 0.000 2.374 153 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 153 A C -0.979 176.682 177.584 0.129 0.000 1.094 153 A CA -0.866 51.358 52.037 0.311 0.000 0.765 153 A CB 1.310 20.430 19.000 0.199 0.000 1.268 153 A HN 1.080 nan 8.150 nan 0.000 0.438 154 L N 3.814 125.095 121.223 0.096 0.000 2.255 154 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 154 L C -0.608 176.238 176.870 -0.040 0.000 1.046 154 L CA -0.617 54.157 54.840 -0.111 0.000 0.816 154 L CB 0.204 42.204 42.059 -0.098 0.000 1.197 154 L HN 0.694 nan 8.230 nan 0.000 0.427 155 I N 1.628 122.167 120.570 -0.052 0.000 2.530 155 I HA 0.544 4.714 4.170 -0.000 0.000 0.297 155 I C -0.267 175.854 176.117 0.007 0.000 1.011 155 I CA -1.089 60.219 61.300 0.014 0.000 1.107 155 I CB 1.682 39.734 38.000 0.085 0.000 1.285 155 I HN 0.606 nan 8.210 nan 0.000 0.436 156 R N 4.206 124.733 120.500 0.045 0.000 2.623 156 R HA 0.215 4.555 4.340 -0.000 0.000 0.271 156 R C -0.528 175.903 176.300 0.218 0.000 1.043 156 R CA 0.228 56.388 56.100 0.101 0.000 1.083 156 R CB 0.638 31.010 30.300 0.121 0.000 0.974 156 R HN 0.665 nan 8.270 nan 0.000 0.436 157 K N 1.744 122.262 120.400 0.198 0.000 2.098 157 K HA 0.168 4.488 4.320 -0.000 0.000 0.261 157 K C -0.467 176.263 176.600 0.215 0.000 0.987 157 K CA -0.579 55.856 56.287 0.248 0.000 0.916 157 K CB 1.407 33.990 32.500 0.138 0.000 1.039 157 K HN 0.595 nan 8.250 nan 0.000 0.455 158 T N 4.385 118.966 114.554 0.044 0.000 2.778 158 T HA 0.035 4.385 4.350 -0.000 0.000 0.282 158 T C -1.972 172.580 174.700 -0.248 0.000 0.983 158 T CA -0.839 60.961 62.100 -0.501 0.000 1.193 158 T CB -0.113 68.477 68.868 -0.464 0.000 0.938 158 T HN 0.336 nan 8.240 nan 0.000 0.523 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 159 P CB 0.000 31.687 31.700 -0.022 0.000 0.726