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 2ret_1_F DATA FIRST_RESID 33 DATA SEQUENCE LSQERTARLN ELQRALVXXD SDFRQIALRQ TRTXXXXXXK KLLHWADYLL DATA SEQUENCE DSDNKGIXFA RLGWHNPQQQ FPRGEVTKVG YRIKDERLER VWWRYPDTPX DATA SEQUENCE XQEGVVTPLL SDVEELNVRF YDGKQWINEW SNELTLPAAI SVELTLKDYG DATA SEQUENCE KIARTYLTPE GNLQ 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.872 176.870 0.004 0.000 1.165 33 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 33 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 34 S N 0.221 115.924 115.700 0.006 0.000 2.365 34 S HA -0.089 4.381 4.470 0.000 0.000 0.225 34 S C 2.253 176.860 174.600 0.012 0.000 1.039 34 S CA 4.184 62.390 58.200 0.010 0.000 1.033 34 S CB -0.640 62.565 63.200 0.009 0.000 0.887 34 S HN 1.987 nan 8.310 nan 0.000 0.447 35 Q N -0.587 119.218 119.800 0.009 0.000 2.061 35 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 35 Q C 2.230 178.238 176.000 0.012 0.000 0.984 35 Q CA 2.884 58.693 55.803 0.009 0.000 0.846 35 Q CB -1.898 26.843 28.738 0.006 0.000 0.902 35 Q HN 1.020 nan 8.270 nan 0.000 0.421 36 E N 1.211 121.416 120.200 0.009 0.000 2.107 36 E HA -0.150 4.200 4.350 0.000 0.000 0.191 36 E C 2.108 178.718 176.600 0.017 0.000 0.982 36 E CA 1.059 57.465 56.400 0.009 0.000 0.809 36 E CB -0.416 29.285 29.700 0.002 0.000 0.756 36 E HN 0.744 nan 8.360 nan 0.000 0.459 37 R N -0.093 120.418 120.500 0.019 0.000 2.115 37 R HA -0.025 4.316 4.340 0.000 0.000 0.226 37 R C 2.581 178.915 176.300 0.057 0.000 1.100 37 R CA 1.596 57.719 56.100 0.038 0.000 0.980 37 R CB -0.440 29.881 30.300 0.035 0.000 0.875 37 R HN 0.392 nan 8.270 nan 0.000 0.445 38 T N 1.322 115.900 114.554 0.039 0.000 2.777 38 T HA -0.082 4.269 4.350 0.000 0.000 0.266 38 T C 1.993 176.714 174.700 0.036 0.000 1.040 38 T CA 1.412 63.533 62.100 0.036 0.000 1.141 38 T CB -0.128 68.754 68.868 0.023 0.000 0.868 38 T HN 0.354 nan 8.240 nan 0.000 0.444 39 A N 1.812 124.651 122.820 0.031 0.000 1.898 39 A HA -0.072 4.248 4.320 0.000 0.000 0.216 39 A C 2.240 179.849 177.584 0.042 0.000 1.181 39 A CA 1.774 53.828 52.037 0.029 0.000 0.620 39 A CB -0.492 18.520 19.000 0.021 0.000 0.819 39 A HN 0.302 nan 8.150 nan 0.000 0.442 40 R N 0.281 120.813 120.500 0.054 0.000 2.083 40 R HA -0.036 4.304 4.340 0.000 0.000 0.237 40 R C 1.885 178.250 176.300 0.108 0.000 1.137 40 R CA 1.762 57.911 56.100 0.082 0.000 0.951 40 R CB -1.020 29.333 30.300 0.087 0.000 0.851 40 R HN 0.495 nan 8.270 nan 0.000 0.434 41 L N 0.525 121.812 121.223 0.107 0.000 2.042 41 L HA -0.217 4.124 4.340 0.000 0.000 0.210 41 L C 1.742 178.636 176.870 0.040 0.000 1.076 41 L CA 1.666 56.549 54.840 0.073 0.000 0.749 41 L CB -0.583 41.505 42.059 0.048 0.000 0.893 41 L HN 0.313 nan 8.230 nan 0.000 0.432 42 N N -0.240 118.482 118.700 0.037 0.000 2.166 42 N HA -0.221 4.520 4.740 0.000 0.000 0.186 42 N C 1.674 177.202 175.510 0.030 0.000 1.019 42 N CA 1.030 54.096 53.050 0.026 0.000 0.856 42 N CB -0.187 38.313 38.487 0.021 0.000 0.993 42 N HN 0.397 nan 8.380 nan 0.000 0.426 43 E N 0.354 120.578 120.200 0.040 0.000 2.077 43 E HA -0.171 4.180 4.350 0.000 0.000 0.193 43 E C 1.783 178.414 176.600 0.052 0.000 0.989 43 E CA 0.728 57.154 56.400 0.044 0.000 0.800 43 E CB -0.032 29.698 29.700 0.050 0.000 0.746 43 E HN 0.105 nan 8.360 nan 0.000 0.452 44 L N 1.411 122.668 121.223 0.055 0.000 2.056 44 L HA -0.183 4.157 4.340 0.000 0.000 0.207 44 L C 2.210 179.098 176.870 0.031 0.000 1.078 44 L CA 1.784 56.652 54.840 0.047 0.000 0.749 44 L CB -0.647 41.432 42.059 0.033 0.000 0.901 44 L HN 0.154 nan 8.230 nan 0.000 0.433 45 Q N -0.826 118.986 119.800 0.020 0.000 2.096 45 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 45 Q C 2.332 178.352 176.000 0.033 0.000 0.982 45 Q CA 1.891 57.704 55.803 0.017 0.000 0.850 45 Q CB -0.253 28.491 28.738 0.009 0.000 0.901 45 Q HN 0.493 nan 8.270 nan 0.000 0.422 46 R N 0.212 120.734 120.500 0.035 0.000 2.083 46 R HA -0.153 4.187 4.340 0.000 0.000 0.237 46 R C 2.358 178.695 176.300 0.063 0.000 1.137 46 R CA 1.233 57.357 56.100 0.041 0.000 0.951 46 R CB -0.495 29.824 30.300 0.032 0.000 0.851 46 R HN 0.249 nan 8.270 nan 0.000 0.434 47 A N 1.325 124.190 122.820 0.075 0.000 1.883 47 A HA -0.170 4.150 4.320 0.000 0.000 0.217 47 A C 2.221 179.881 177.584 0.128 0.000 1.186 47 A CA 1.329 53.433 52.037 0.112 0.000 0.624 47 A CB -0.641 18.424 19.000 0.110 0.000 0.822 47 A HN 0.203 nan 8.150 nan 0.000 0.444 48 L N -0.479 120.800 121.223 0.093 0.000 2.083 48 L HA -0.097 4.243 4.340 0.000 0.000 0.209 48 L C 1.292 178.232 176.870 0.117 0.000 1.083 48 L CA 0.277 55.175 54.840 0.096 0.000 0.752 48 L CB -0.654 41.435 42.059 0.049 0.000 0.899 48 L HN 0.197 nan 8.230 nan 0.000 0.433 53 S N 0.630 116.408 115.700 0.130 0.000 2.383 53 S HA -0.143 4.328 4.470 0.000 0.000 0.229 53 S C 1.341 175.999 174.600 0.096 0.000 1.030 53 S CA 1.583 59.845 58.200 0.103 0.000 1.002 53 S CB -0.073 63.183 63.200 0.094 0.000 0.829 53 S HN 0.075 nan 8.310 nan 0.000 0.467 54 D N 0.642 121.106 120.400 0.108 0.000 2.144 54 D HA 0.141 4.782 4.640 0.000 0.000 0.207 54 D C 1.531 177.830 176.300 -0.002 0.000 0.970 54 D CA 0.904 54.959 54.000 0.092 0.000 0.853 54 D CB -0.497 40.369 40.800 0.109 0.000 1.007 54 D HN 0.485 nan 8.370 nan 0.000 0.469 55 F N 0.918 120.754 119.950 -0.191 0.000 2.456 55 F HA 0.128 4.655 4.527 0.000 0.000 0.298 55 F C 2.279 177.799 175.800 -0.467 0.000 1.104 55 F CA 0.460 58.101 58.000 -0.598 0.000 1.435 55 F CB 0.090 38.237 39.000 -1.421 0.000 1.078 55 F HN -0.230 nan 8.300 nan 0.000 0.546 56 R N -0.112 120.330 120.500 -0.097 0.000 2.299 56 R HA 0.032 4.372 4.340 0.000 0.000 0.197 56 R C 0.620 176.938 176.300 0.029 0.000 0.971 56 R CA 0.542 56.672 56.100 0.050 0.000 1.030 56 R CB -0.093 30.284 30.300 0.128 0.000 0.932 56 R HN 0.349 nan 8.270 nan 0.000 0.477 57 Q N 0.698 120.507 119.800 0.014 0.000 2.211 57 Q HA 0.249 4.589 4.340 0.000 0.000 0.301 57 Q C -0.539 175.483 176.000 0.036 0.000 0.884 57 Q CA -0.186 55.633 55.803 0.026 0.000 1.115 57 Q CB 0.877 29.637 28.738 0.038 0.000 1.217 57 Q HN 0.259 nan 8.270 nan 0.000 0.451 58 I N 1.618 122.177 120.570 -0.018 0.000 2.618 58 I HA 0.043 4.213 4.170 0.000 0.000 0.284 58 I C 0.417 176.543 176.117 0.015 0.000 1.146 58 I CA -0.028 61.260 61.300 -0.019 0.000 1.425 58 I CB 0.695 38.556 38.000 -0.231 0.000 1.383 58 I HN 0.141 nan 8.210 nan 0.000 0.562 59 A N 7.011 129.866 122.820 0.058 0.000 2.301 59 A HA 0.480 4.800 4.320 0.000 0.000 0.312 59 A C -0.438 177.162 177.584 0.026 0.000 1.182 59 A CA -0.611 51.441 52.037 0.026 0.000 0.826 59 A CB 0.943 19.948 19.000 0.009 0.000 1.134 59 A HN 0.631 nan 8.150 nan 0.000 0.501 60 L N 2.862 124.092 121.223 0.012 0.000 2.415 60 L HA 0.483 4.823 4.340 0.000 0.000 0.269 60 L C 0.272 177.151 176.870 0.016 0.000 1.244 60 L CA 0.601 55.450 54.840 0.015 0.000 1.113 60 L CB -1.071 40.996 42.059 0.012 0.000 1.352 60 L HN 0.717 nan 8.230 nan 0.000 0.433 61 R N 2.315 122.829 120.500 0.023 0.000 2.603 61 R HA 0.324 4.664 4.340 0.000 0.000 0.280 61 R C -1.325 174.992 176.300 0.028 0.000 1.185 61 R CA -0.406 55.704 56.100 0.016 0.000 1.039 61 R CB 0.883 31.184 30.300 0.002 0.000 1.247 61 R HN 0.553 nan 8.270 nan 0.000 0.413 62 Q N 2.159 121.971 119.800 0.021 0.000 2.340 62 Q HA 0.378 4.718 4.340 0.000 0.000 0.249 62 Q C -0.360 175.664 176.000 0.041 0.000 0.957 62 Q CA 0.086 55.905 55.803 0.027 0.000 0.882 62 Q CB 1.650 30.396 28.738 0.014 0.000 1.235 62 Q HN 0.785 nan 8.270 nan 0.000 0.439 63 T N -0.672 113.941 114.554 0.100 0.000 2.883 63 T HA 0.666 5.016 4.350 0.000 0.000 0.296 63 T C -0.417 174.397 174.700 0.189 0.000 1.117 63 T CA -1.121 61.045 62.100 0.109 0.000 1.006 63 T CB 1.831 70.754 68.868 0.091 0.000 1.191 63 T HN 0.455 nan 8.240 nan 0.000 0.508 64 R N 0.046 120.556 120.500 0.017 0.000 2.782 64 R HA 0.875 5.215 4.340 0.000 0.000 0.258 64 R C -0.414 175.763 176.300 -0.205 0.000 1.055 64 R CA -0.630 55.462 56.100 -0.014 0.000 1.065 64 R CB 1.461 31.735 30.300 -0.043 0.000 1.172 64 R HN 0.981 nan 8.270 nan 0.000 0.510 73 K N 1.975 122.333 120.400 -0.070 0.000 2.480 73 K HA 0.438 4.759 4.320 0.000 0.000 0.258 73 K C 0.355 176.840 176.600 -0.191 0.000 0.990 73 K CA -0.782 55.366 56.287 -0.231 0.000 0.857 73 K CB 1.927 34.095 32.500 -0.553 0.000 1.384 73 K HN 0.295 nan 8.250 nan 0.000 0.446 74 L N 0.622 121.790 121.223 -0.092 0.000 2.049 74 L HA 0.096 4.436 4.340 0.000 0.000 0.203 74 L C 0.419 177.293 176.870 0.005 0.000 1.074 74 L CA 1.052 55.888 54.840 -0.008 0.000 0.749 74 L CB 0.123 42.216 42.059 0.055 0.000 0.907 74 L HN 0.292 nan 8.230 nan 0.000 0.439 75 L N -0.255 120.965 121.223 -0.005 0.000 2.333 75 L HA 0.356 4.697 4.340 0.000 0.000 0.280 75 L C -0.787 176.106 176.870 0.039 0.000 1.004 75 L CA -0.564 54.339 54.840 0.105 0.000 0.820 75 L CB 1.518 43.654 42.059 0.127 0.000 1.247 75 L HN 0.121 nan 8.230 nan 0.000 0.416 76 H N 3.612 122.862 119.070 0.300 0.000 2.489 76 H HA 0.233 4.789 4.556 0.000 0.000 0.322 76 H C -1.211 174.396 175.328 0.466 0.000 1.091 76 H CA -0.311 55.906 56.048 0.282 0.000 1.291 76 H CB 1.981 31.856 29.762 0.189 0.000 1.436 76 H HN 0.645 nan 8.280 nan 0.000 0.480 77 W N 2.845 124.304 121.300 0.266 0.000 2.822 77 W HA 0.482 5.142 4.660 0.000 0.000 0.317 77 W C -2.090 174.538 176.519 0.181 0.000 1.033 77 W CA -0.508 57.000 57.345 0.271 0.000 1.252 77 W CB 1.112 30.799 29.460 0.379 0.000 1.186 77 W HN 0.710 nan 8.180 nan 0.000 0.383 78 A N 3.736 126.330 122.820 -0.376 0.000 2.597 78 A HA 0.421 4.741 4.320 0.000 0.000 0.292 78 A C -1.122 176.177 177.584 -0.474 0.000 1.057 78 A CA -0.672 51.125 52.037 -0.399 0.000 0.674 78 A CB 1.418 20.337 19.000 -0.134 0.000 1.278 78 A HN 0.380 nan 8.150 nan 0.000 0.416 79 D N 0.700 120.782 120.400 -0.530 0.000 2.455 79 D HA 0.327 4.967 4.640 0.000 0.000 0.241 79 D C 0.104 176.012 176.300 -0.652 0.000 1.138 79 D CA 1.493 55.008 54.000 -0.809 0.000 0.877 79 D CB -0.100 39.980 40.800 -1.199 0.000 1.187 79 D HN 0.633 nan 8.370 nan 0.000 0.451 80 Y N -2.231 118.039 120.300 -0.051 0.000 4.604 80 Y HA -0.299 4.251 4.550 0.000 0.000 0.230 80 Y C 0.723 176.626 175.900 0.006 0.000 1.066 80 Y CA -0.611 57.482 58.100 -0.011 0.000 1.990 80 Y CB -1.770 36.685 38.460 -0.008 0.000 1.619 80 Y HN 0.303 nan 8.280 nan 0.000 0.649 81 L N 1.816 123.073 121.223 0.057 0.000 2.485 81 L HA 0.189 4.529 4.340 0.000 0.000 0.275 81 L C 1.106 178.050 176.870 0.122 0.000 1.207 81 L CA 0.549 55.436 54.840 0.079 0.000 0.855 81 L CB 0.372 42.478 42.059 0.078 0.000 1.114 81 L HN 0.293 nan 8.230 nan 0.000 0.485 82 L N 3.350 124.644 121.223 0.119 0.000 4.001 82 L HA -0.286 4.054 4.340 0.000 0.000 0.413 82 L C 0.617 177.565 176.870 0.131 0.000 1.185 82 L CA 0.668 55.599 54.840 0.150 0.000 0.963 82 L CB -2.053 40.124 42.059 0.197 0.000 1.976 82 L HN 0.926 nan 8.230 nan 0.000 0.939 83 D N -0.120 120.354 120.400 0.124 0.000 2.945 83 D HA -0.183 4.457 4.640 0.000 0.000 0.225 83 D C 0.617 176.994 176.300 0.129 0.000 1.158 83 D CA 1.256 55.324 54.000 0.114 0.000 0.805 83 D CB -0.463 40.384 40.800 0.078 0.000 1.098 83 D HN 0.594 nan 8.370 nan 0.000 0.426 84 S N -0.598 115.197 115.700 0.158 0.000 2.563 84 S HA 0.016 4.487 4.470 0.000 0.000 0.284 84 S C 1.213 175.933 174.600 0.200 0.000 1.331 84 S CA 0.273 58.570 58.200 0.161 0.000 1.047 84 S CB 0.743 64.032 63.200 0.149 0.000 0.859 84 S HN 0.183 nan 8.310 nan 0.000 0.514 85 D N 2.164 122.660 120.400 0.161 0.000 2.144 85 D HA -0.045 4.595 4.640 0.000 0.000 0.200 85 D C 1.259 177.707 176.300 0.247 0.000 0.978 85 D CA 1.272 55.373 54.000 0.169 0.000 0.833 85 D CB -0.050 40.816 40.800 0.110 0.000 0.961 85 D HN 0.697 nan 8.370 nan 0.000 0.470 86 N N -0.163 118.636 118.700 0.165 0.000 2.191 86 N HA 0.066 4.806 4.740 0.000 0.000 0.183 86 N C 0.333 175.795 175.510 -0.079 0.000 1.474 86 N CA -0.393 52.700 53.050 0.073 0.000 1.043 86 N CB 0.272 38.794 38.487 0.057 0.000 1.332 86 N HN -0.232 nan 8.380 nan 0.000 0.321 87 K N 0.393 120.708 120.400 -0.142 0.000 2.154 87 K HA 0.496 4.817 4.320 0.000 0.000 0.264 87 K C 0.098 176.645 176.600 -0.088 0.000 1.008 87 K CA -0.273 55.789 56.287 -0.374 0.000 0.937 87 K CB 0.917 32.926 32.500 -0.818 0.000 1.002 87 K HN 0.644 nan 8.250 nan 0.000 0.469 88 G N 0.952 109.707 108.800 -0.076 0.000 2.519 88 G HA2 0.611 4.571 3.960 0.000 0.000 0.307 88 G HA3 0.611 4.571 3.960 0.000 0.000 0.307 88 G C -1.287 173.906 174.900 0.489 0.000 1.266 88 G CA -0.371 44.872 45.100 0.237 0.000 0.970 88 G HN 0.451 nan 8.290 nan 0.000 0.481 92 A N 1.860 124.798 122.820 0.196 0.000 2.371 92 A HA 0.819 5.140 4.320 0.000 0.000 0.257 92 A C -0.118 177.567 177.584 0.168 0.000 1.089 92 A CA -0.241 51.840 52.037 0.072 0.000 0.794 92 A CB 0.421 19.445 19.000 0.040 0.000 1.029 92 A HN 1.053 nan 8.150 nan 0.000 0.488 93 R N 1.006 121.537 120.500 0.051 0.000 2.774 93 R HA 0.677 5.017 4.340 0.000 0.000 0.272 93 R C -1.357 174.921 176.300 -0.036 0.000 1.000 93 R CA -0.947 55.200 56.100 0.079 0.000 0.906 93 R CB 0.866 31.253 30.300 0.145 0.000 1.227 93 R HN 0.490 nan 8.270 nan 0.000 0.468 94 L N 2.373 123.571 121.223 -0.042 0.000 2.418 94 L HA 0.307 4.647 4.340 0.000 0.000 0.274 94 L C 0.929 177.722 176.870 -0.129 0.000 1.135 94 L CA 0.842 55.609 54.840 -0.121 0.000 0.870 94 L CB 1.187 43.175 42.059 -0.118 0.000 1.154 94 L HN 0.957 nan 8.230 nan 0.000 0.462 95 G N 4.434 113.068 108.800 -0.277 0.000 2.439 95 G HA2 0.070 4.030 3.960 0.000 0.000 0.212 95 G HA3 0.070 4.030 3.960 0.000 0.000 0.212 95 G C -0.498 174.386 174.900 -0.027 0.000 1.199 95 G CA 0.626 45.569 45.100 -0.263 0.000 0.807 95 G HN 0.786 nan 8.290 nan 0.000 0.537 96 W N -2.020 119.239 121.300 -0.068 0.000 3.161 96 W HA 0.633 5.294 4.660 0.000 0.000 0.314 96 W C -1.333 175.104 176.519 -0.136 0.000 1.245 96 W CA -1.837 55.439 57.345 -0.115 0.000 1.191 96 W CB 0.067 29.510 29.460 -0.028 0.000 1.392 96 W HN 0.050 nan 8.180 nan 0.000 0.568 97 H N 2.089 121.330 119.070 0.285 0.000 2.722 97 H HA 0.268 4.824 4.556 0.000 0.000 0.328 97 H C 0.304 175.813 175.328 0.301 0.000 1.067 97 H CA 0.010 56.173 56.048 0.192 0.000 1.447 97 H CB 0.577 30.416 29.762 0.128 0.000 1.469 97 H HN 0.209 nan 8.280 nan 0.000 0.544 98 N N 4.252 123.165 118.700 0.356 0.000 2.503 98 N HA 0.086 4.826 4.740 0.000 0.000 0.267 98 N C -2.287 173.344 175.510 0.201 0.000 1.214 98 N CA -1.610 51.618 53.050 0.297 0.000 0.959 98 N CB 0.378 38.990 38.487 0.208 0.000 1.142 98 N HN 0.460 nan 8.380 nan 0.000 0.455 99 P HA -0.042 nan 4.420 nan 0.000 0.266 99 P C 0.554 177.912 177.300 0.096 0.000 1.193 99 P CA 0.098 63.260 63.100 0.103 0.000 0.770 99 P CB 0.585 32.333 31.700 0.080 0.000 0.836 100 Q N 2.604 122.448 119.800 0.074 0.000 2.226 100 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 100 Q C 1.659 177.706 176.000 0.079 0.000 0.975 100 Q CA 1.450 57.293 55.803 0.067 0.000 0.866 100 Q CB -0.747 28.017 28.738 0.043 0.000 0.915 100 Q HN 0.598 nan 8.270 nan 0.000 0.440 101 Q N 1.144 120.990 119.800 0.076 0.000 2.224 101 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 101 Q C 0.652 176.720 176.000 0.112 0.000 0.970 101 Q CA 0.636 56.487 55.803 0.081 0.000 0.865 101 Q CB -0.297 28.480 28.738 0.064 0.000 0.922 101 Q HN 0.530 nan 8.270 nan 0.000 0.445 102 Q N 0.020 119.894 119.800 0.124 0.000 2.293 102 Q HA 0.329 4.669 4.340 0.000 0.000 0.251 102 Q C -1.606 174.515 176.000 0.202 0.000 0.930 102 Q CA -0.460 55.433 55.803 0.149 0.000 0.893 102 Q CB 0.650 29.467 28.738 0.131 0.000 1.215 102 Q HN 0.188 nan 8.270 nan 0.000 0.425 103 F N 5.178 125.163 119.950 0.059 0.000 2.482 103 F HA 0.560 5.087 4.527 0.000 0.000 0.331 103 F C -2.152 173.682 175.800 0.056 0.000 1.115 103 F CA -2.307 55.725 58.000 0.053 0.000 0.955 103 F CB 1.087 40.110 39.000 0.039 0.000 1.136 103 F HN 0.548 nan 8.300 nan 0.000 0.452 104 P HA 0.358 nan 4.420 nan 0.000 0.276 104 P C 0.196 177.332 177.300 -0.272 0.000 1.252 104 P CA -0.454 62.123 63.100 -0.871 0.000 0.802 104 P CB 0.932 32.225 31.700 -0.678 0.000 1.035 105 R N -0.107 120.293 120.500 -0.167 0.000 2.119 105 R HA 0.112 4.452 4.340 0.000 0.000 0.222 105 R C 1.125 177.464 176.300 0.064 0.000 1.088 105 R CA 0.805 56.917 56.100 0.021 0.000 0.984 105 R CB -0.856 29.483 30.300 0.065 0.000 0.884 105 R HN 0.662 nan 8.270 nan 0.000 0.447 106 G N 0.993 109.782 108.800 -0.017 0.000 2.343 106 G HA2 0.270 4.230 3.960 0.000 0.000 0.319 106 G HA3 0.270 4.230 3.960 0.000 0.000 0.319 106 G C -1.142 173.653 174.900 -0.176 0.000 1.126 106 G CA -0.297 44.770 45.100 -0.055 0.000 0.889 106 G HN -0.091 nan 8.290 nan 0.000 0.457 107 E N 1.651 121.658 120.200 -0.322 0.000 2.081 107 E HA 0.385 4.736 4.350 0.000 0.000 0.281 107 E C -0.252 176.031 176.600 -0.528 0.000 0.986 107 E CA -0.342 55.765 56.400 -0.487 0.000 0.796 107 E CB 1.313 30.487 29.700 -0.878 0.000 1.085 107 E HN 0.168 nan 8.360 nan 0.000 0.398 108 V N 5.181 124.893 119.914 -0.338 0.000 2.432 108 V HA 0.341 4.461 4.120 0.000 0.000 0.275 108 V C 0.637 176.548 176.094 -0.305 0.000 1.043 108 V CA -0.258 61.881 62.300 -0.268 0.000 0.925 108 V CB 1.010 32.740 31.823 -0.155 0.000 0.985 108 V HN 0.879 nan 8.190 nan 0.000 0.466 109 T N 2.237 116.604 114.554 -0.311 0.000 2.922 109 T HA 0.644 4.995 4.350 0.000 0.000 0.281 109 T C -0.529 174.012 174.700 -0.265 0.000 1.005 109 T CA -0.906 60.980 62.100 -0.356 0.000 0.982 109 T CB 1.954 70.602 68.868 -0.366 0.000 1.158 109 T HN 0.586 nan 8.240 nan 0.000 0.566 110 K N 0.482 120.696 120.400 -0.311 0.000 2.397 110 K HA 0.631 4.951 4.320 0.000 0.000 0.253 110 K C -1.130 175.411 176.600 -0.098 0.000 0.932 110 K CA -0.903 55.278 56.287 -0.176 0.000 0.795 110 K CB 1.860 34.261 32.500 -0.164 0.000 1.159 110 K HN 0.749 nan 8.250 nan 0.000 0.424 111 V N -0.380 119.393 119.914 -0.234 0.000 3.040 111 V HA 0.977 5.097 4.120 0.000 0.000 0.312 111 V C -0.404 175.528 176.094 -0.270 0.000 1.115 111 V CA -0.518 61.642 62.300 -0.234 0.000 0.998 111 V CB 1.670 33.301 31.823 -0.320 0.000 1.042 111 V HN 0.859 nan 8.190 nan 0.000 0.433 112 G N 0.666 109.406 108.800 -0.099 0.000 2.672 112 G HA2 0.713 4.673 3.960 0.000 0.000 0.292 112 G HA3 0.713 4.673 3.960 0.000 0.000 0.292 112 G C -2.414 172.463 174.900 -0.039 0.000 1.375 112 G CA -0.726 44.408 45.100 0.056 0.000 0.890 112 G HN 0.733 nan 8.290 nan 0.000 0.476 113 Y N -0.069 120.342 120.300 0.185 0.000 2.425 113 Y HA 0.706 5.256 4.550 0.000 0.000 0.344 113 Y C 0.691 176.735 175.900 0.240 0.000 0.969 113 Y CA -0.758 57.477 58.100 0.225 0.000 1.052 113 Y CB 2.459 41.122 38.460 0.338 0.000 1.215 113 Y HN 0.834 nan 8.280 nan 0.000 0.451 114 R N 1.612 122.291 120.500 0.298 0.000 2.795 114 R HA 0.762 5.102 4.340 0.000 0.000 0.268 114 R C -2.028 174.393 176.300 0.203 0.000 1.041 114 R CA -0.971 55.275 56.100 0.242 0.000 0.927 114 R CB 1.575 31.980 30.300 0.175 0.000 1.235 114 R HN 0.396 nan 8.270 nan 0.000 0.463 115 I N 1.034 121.707 120.570 0.171 0.000 2.404 115 I HA 0.406 4.577 4.170 0.000 0.000 0.293 115 I C -0.761 175.421 176.117 0.109 0.000 0.992 115 I CA -0.837 60.545 61.300 0.137 0.000 1.149 115 I CB 1.526 39.605 38.000 0.132 0.000 1.315 115 I HN 0.635 nan 8.210 nan 0.000 0.446 116 K N 4.787 125.239 120.400 0.087 0.000 2.656 116 K HA 0.329 4.649 4.320 0.000 0.000 0.241 116 K C -0.949 175.684 176.600 0.055 0.000 0.967 116 K CA -0.175 56.152 56.287 0.066 0.000 0.946 116 K CB 0.470 33.002 32.500 0.054 0.000 1.164 116 K HN 0.479 nan 8.250 nan 0.000 0.459 117 D N 4.165 124.596 120.400 0.052 0.000 2.718 117 D HA -0.171 4.470 4.640 0.000 0.000 0.242 117 D C -0.818 175.507 176.300 0.042 0.000 1.123 117 D CA 1.211 55.236 54.000 0.041 0.000 0.690 117 D CB -0.411 40.408 40.800 0.031 0.000 1.059 117 D HN 0.929 nan 8.370 nan 0.000 0.429 118 E N -1.864 118.367 120.200 0.051 0.000 2.722 118 E HA -0.291 4.059 4.350 0.000 0.000 0.265 118 E C 0.137 176.771 176.600 0.057 0.000 1.081 118 E CA 0.908 57.340 56.400 0.053 0.000 0.781 118 E CB -0.806 28.918 29.700 0.041 0.000 1.372 118 E HN 0.537 nan 8.360 nan 0.000 0.423 119 R N 0.439 120.976 120.500 0.063 0.000 2.494 119 R HA 0.450 4.790 4.340 0.000 0.000 0.305 119 R C -0.348 176.007 176.300 0.092 0.000 0.959 119 R CA -1.068 55.072 56.100 0.068 0.000 0.864 119 R CB 1.430 31.762 30.300 0.052 0.000 1.159 119 R HN -0.051 nan 8.270 nan 0.000 0.446 120 L N 2.844 124.133 121.223 0.111 0.000 2.361 120 L HA 0.163 4.503 4.340 0.000 0.000 0.278 120 L C -0.398 176.550 176.870 0.129 0.000 1.113 120 L CA 0.753 55.687 54.840 0.157 0.000 0.849 120 L CB 0.439 42.617 42.059 0.198 0.000 1.155 120 L HN 0.545 nan 8.230 nan 0.000 0.452 121 E N 5.027 125.294 120.200 0.112 0.000 2.212 121 E HA 0.412 4.762 4.350 0.000 0.000 0.268 121 E C -0.889 175.659 176.600 -0.087 0.000 0.902 121 E CA -1.007 55.406 56.400 0.021 0.000 0.779 121 E CB 1.982 31.685 29.700 0.005 0.000 1.172 121 E HN 0.387 nan 8.360 nan 0.000 0.409 122 R N 2.713 123.075 120.500 -0.230 0.000 2.295 122 R HA 0.373 4.713 4.340 0.000 0.000 0.324 122 R C -1.281 174.803 176.300 -0.361 0.000 0.968 122 R CA -0.422 55.357 56.100 -0.536 0.000 0.837 122 R CB 1.012 30.997 30.300 -0.526 0.000 1.133 122 R HN 0.320 nan 8.270 nan 0.000 0.450 123 V N 4.926 124.603 119.914 -0.395 0.000 2.581 123 V HA 0.482 4.602 4.120 0.000 0.000 0.303 123 V C -0.743 175.028 176.094 -0.538 0.000 1.041 123 V CA -0.909 61.109 62.300 -0.470 0.000 0.907 123 V CB 1.828 33.329 31.823 -0.536 0.000 0.994 123 V HN 0.822 nan 8.190 nan 0.000 0.442 124 W N 4.866 125.660 121.300 -0.844 0.000 2.839 124 W HA 0.681 5.341 4.660 0.000 0.000 0.334 124 W C -1.736 174.372 176.519 -0.686 0.000 1.064 124 W CA -0.814 56.188 57.345 -0.572 0.000 1.236 124 W CB 1.559 30.819 29.460 -0.334 0.000 1.405 124 W HN 0.504 nan 8.180 nan 0.000 0.478 125 W N 6.331 127.086 121.300 -0.908 0.000 2.739 125 W HA 0.216 4.876 4.660 0.000 0.000 0.331 125 W C 0.962 176.538 176.519 -1.572 0.000 1.049 125 W CA -0.908 55.887 57.345 -0.917 0.000 1.234 125 W CB 1.966 31.140 29.460 -0.476 0.000 1.404 125 W HN 0.487 nan 8.180 nan 0.000 0.477 126 R N 1.800 121.575 120.500 -1.209 0.000 2.096 126 R HA -0.128 4.212 4.340 0.000 0.000 0.235 126 R C -0.303 175.487 176.300 -0.849 0.000 1.127 126 R CA 1.647 57.109 56.100 -1.063 0.000 0.968 126 R CB -0.394 29.522 30.300 -0.640 0.000 0.861 126 R HN 0.335 nan 8.270 nan 0.000 0.440 127 Y N -0.458 119.708 120.300 -0.223 0.000 2.364 127 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 127 Y C -1.575 174.209 175.900 -0.193 0.000 0.975 127 Y CA -3.016 54.984 58.100 -0.166 0.000 1.089 127 Y CB 2.058 40.461 38.460 -0.096 0.000 1.192 127 Y HN -0.022 nan 8.280 nan 0.000 0.454 128 P HA -0.082 nan 4.420 nan 0.000 0.221 128 P C -0.407 176.808 177.300 -0.142 0.000 1.150 128 P CA 1.255 64.281 63.100 -0.123 0.000 0.800 128 P CB 0.513 32.157 31.700 -0.093 0.000 0.787 129 D N 0.214 120.565 120.400 -0.083 0.000 2.499 129 D HA 0.216 4.857 4.640 0.000 0.000 0.225 129 D C -0.238 175.998 176.300 -0.107 0.000 1.124 129 D CA 0.258 54.194 54.000 -0.105 0.000 0.938 129 D CB 0.170 40.925 40.800 -0.075 0.000 1.014 129 D HN -0.105 nan 8.370 nan 0.000 0.517 130 T N 2.929 117.378 114.554 -0.176 0.000 2.792 130 T HA 0.434 4.784 4.350 0.000 0.000 0.280 130 T C -1.650 172.965 174.700 -0.140 0.000 0.990 130 T CA -1.171 60.843 62.100 -0.142 0.000 0.960 130 T CB 1.693 70.422 68.868 -0.233 0.000 0.939 130 T HN 0.192 nan 8.240 nan 0.000 0.439 135 E N 0.778 121.105 120.200 0.211 0.000 2.324 135 E HA 0.553 4.903 4.350 0.000 0.000 0.271 135 E C 0.664 177.357 176.600 0.155 0.000 1.028 135 E CA 0.169 56.685 56.400 0.192 0.000 0.890 135 E CB 0.561 30.313 29.700 0.087 0.000 1.004 135 E HN 1.310 nan 8.360 nan 0.000 0.431 136 G N 0.087 108.850 108.800 -0.063 0.000 2.502 136 G HA2 0.458 4.418 3.960 0.000 0.000 0.305 136 G HA3 0.458 4.418 3.960 0.000 0.000 0.305 136 G C -0.215 174.428 174.900 -0.427 0.000 1.190 136 G CA -0.397 44.225 45.100 -0.797 0.000 0.933 136 G HN 0.721 nan 8.290 nan 0.000 0.503 137 V N 0.748 120.456 119.914 -0.344 0.000 2.439 137 V HA 0.158 4.278 4.120 0.000 0.000 0.271 137 V C 0.241 176.215 176.094 -0.198 0.000 1.040 137 V CA -0.293 61.920 62.300 -0.145 0.000 1.002 137 V CB 0.838 32.669 31.823 0.013 0.000 1.000 137 V HN 0.385 nan 8.190 nan 0.000 0.477 138 V N 4.846 124.663 119.914 -0.162 0.000 2.407 138 V HA 0.393 4.513 4.120 0.000 0.000 0.278 138 V C 0.428 176.451 176.094 -0.118 0.000 1.037 138 V CA -0.216 61.993 62.300 -0.152 0.000 0.900 138 V CB 1.696 33.454 31.823 -0.108 0.000 0.983 138 V HN 0.911 nan 8.190 nan 0.000 0.459 139 T N 7.468 121.948 114.554 -0.123 0.000 2.815 139 T HA 0.385 4.735 4.350 0.000 0.000 0.289 139 T C -2.701 171.963 174.700 -0.060 0.000 1.000 139 T CA -1.173 60.870 62.100 -0.094 0.000 0.958 139 T CB 1.715 70.518 68.868 -0.109 0.000 0.944 139 T HN 0.476 nan 8.240 nan 0.000 0.442 140 P HA 0.193 nan 4.420 nan 0.000 0.275 140 P C 0.252 177.560 177.300 0.013 0.000 1.276 140 P CA -0.429 62.669 63.100 -0.003 0.000 0.782 140 P CB 1.007 32.707 31.700 -0.001 0.000 0.851 141 L N 4.508 125.755 121.223 0.040 0.000 2.316 141 L HA 0.350 4.690 4.340 0.000 0.000 0.207 141 L C 0.305 177.221 176.870 0.076 0.000 1.070 141 L CA 1.012 55.892 54.840 0.065 0.000 0.820 141 L CB -0.198 41.931 42.059 0.117 0.000 0.992 141 L HN 0.271 nan 8.230 nan 0.000 0.466 142 L N -0.746 120.525 121.223 0.081 0.000 2.676 142 L HA 0.359 4.699 4.340 0.000 0.000 0.262 142 L C -0.428 176.486 176.870 0.073 0.000 0.932 142 L CA -0.204 54.685 54.840 0.082 0.000 0.932 142 L CB 1.417 43.538 42.059 0.102 0.000 1.355 142 L HN 0.121 nan 8.230 nan 0.000 0.421 143 S N 1.871 117.606 115.700 0.059 0.000 2.632 143 S HA 0.542 5.012 4.470 0.000 0.000 0.267 143 S C -0.305 174.324 174.600 0.049 0.000 1.276 143 S CA -0.165 58.064 58.200 0.048 0.000 0.998 143 S CB 1.064 64.285 63.200 0.035 0.000 0.953 143 S HN 0.708 nan 8.310 nan 0.000 0.547 144 D N -0.528 119.897 120.400 0.040 0.000 2.697 144 D HA -0.107 4.533 4.640 0.000 0.000 0.238 144 D C -1.010 175.318 176.300 0.046 0.000 1.152 144 D CA 0.556 54.576 54.000 0.033 0.000 0.666 144 D CB -1.615 39.195 40.800 0.016 0.000 1.037 144 D HN 0.431 nan 8.370 nan 0.000 0.423 145 V N 0.634 120.583 119.914 0.059 0.000 2.334 145 V HA 0.133 4.253 4.120 0.000 0.000 0.281 145 V C 1.423 177.557 176.094 0.065 0.000 1.016 145 V CA -0.472 61.870 62.300 0.069 0.000 0.832 145 V CB 1.746 33.621 31.823 0.088 0.000 0.999 145 V HN 0.057 nan 8.190 nan 0.000 0.439 146 E N 2.956 123.190 120.200 0.057 0.000 2.230 146 E HA 0.014 4.365 4.350 0.000 0.000 0.192 146 E C 0.608 177.248 176.600 0.067 0.000 0.987 146 E CA 0.535 56.968 56.400 0.054 0.000 0.841 146 E CB 0.689 30.414 29.700 0.042 0.000 0.783 146 E HN 0.802 nan 8.360 nan 0.000 0.481 147 E N 0.320 120.564 120.200 0.073 0.000 2.352 147 E HA 0.349 4.700 4.350 0.000 0.000 0.280 147 E C -1.970 174.692 176.600 0.102 0.000 0.930 147 E CA -0.764 55.689 56.400 0.088 0.000 0.765 147 E CB 1.529 31.273 29.700 0.075 0.000 1.219 147 E HN -0.049 nan 8.360 nan 0.000 0.434 148 L N 3.673 124.985 121.223 0.148 0.000 2.313 148 L HA 0.673 5.014 4.340 0.000 0.000 0.283 148 L C -1.514 175.509 176.870 0.254 0.000 1.013 148 L CA -0.181 54.769 54.840 0.183 0.000 0.816 148 L CB 1.410 43.625 42.059 0.260 0.000 1.236 148 L HN 0.642 nan 8.230 nan 0.000 0.419 149 N N 3.175 121.961 118.700 0.144 0.000 2.242 149 N HA 0.776 5.516 4.740 0.000 0.000 0.292 149 N C -1.999 173.383 175.510 -0.214 0.000 1.125 149 N CA -0.440 52.699 53.050 0.148 0.000 0.783 149 N CB 2.382 40.926 38.487 0.096 0.000 1.558 149 N HN 0.348 nan 8.380 nan 0.000 0.472 150 V N 2.420 121.997 119.914 -0.562 0.000 2.623 150 V HA 0.601 4.721 4.120 0.000 0.000 0.304 150 V C -0.316 175.146 176.094 -1.053 0.000 1.054 150 V CA -0.730 60.981 62.300 -0.982 0.000 0.882 150 V CB 1.674 32.661 31.823 -1.394 0.000 1.002 150 V HN 0.625 nan 8.190 nan 0.000 0.424 151 R N 3.062 123.020 120.500 -0.904 0.000 2.832 151 R HA 0.798 5.138 4.340 0.000 0.000 0.271 151 R C -1.725 174.214 176.300 -0.601 0.000 0.996 151 R CA -0.648 55.095 56.100 -0.595 0.000 0.977 151 R CB 2.462 32.639 30.300 -0.206 0.000 1.168 151 R HN 0.563 nan 8.270 nan 0.000 0.482 152 F N 0.627 120.805 119.950 0.381 0.000 2.547 152 F HA 0.286 4.813 4.527 0.000 0.000 0.316 152 F C -0.702 175.149 175.800 0.085 0.000 1.121 152 F CA -0.946 57.163 58.000 0.182 0.000 0.911 152 F CB 1.381 40.465 39.000 0.140 0.000 1.179 152 F HN 0.352 nan 8.300 nan 0.000 0.443 153 Y N 3.766 123.858 120.300 -0.346 0.000 2.341 153 Y HA 0.230 4.780 4.550 0.000 0.000 0.340 153 Y C 0.772 176.478 175.900 -0.324 0.000 0.997 153 Y CA -1.101 56.541 58.100 -0.763 0.000 1.149 153 Y CB 0.863 38.531 38.460 -1.321 0.000 1.171 153 Y HN 0.652 nan 8.280 nan 0.000 0.494 154 D N 2.655 122.735 120.400 -0.534 0.000 2.388 154 D HA 0.190 4.830 4.640 0.000 0.000 0.221 154 D C 1.436 177.512 176.300 -0.375 0.000 1.133 154 D CA 0.548 54.431 54.000 -0.195 0.000 0.831 154 D CB 0.029 40.848 40.800 0.032 0.000 0.962 154 D HN 0.867 nan 8.370 nan 0.000 0.502 155 G N 1.126 109.447 108.800 -0.797 0.000 2.258 155 G HA2 -0.349 3.611 3.960 0.000 0.000 0.233 155 G HA3 -0.349 3.611 3.960 0.000 0.000 0.233 155 G C 1.080 175.652 174.900 -0.546 0.000 1.006 155 G CA 0.473 45.272 45.100 -0.502 0.000 0.620 155 G HN 0.529 nan 8.290 nan 0.000 0.511 156 K N -0.381 119.611 120.400 -0.680 0.000 2.485 156 K HA 0.358 4.678 4.320 0.000 0.000 0.200 156 K C 0.929 177.308 176.600 -0.368 0.000 1.352 156 K CA 0.659 56.731 56.287 -0.358 0.000 0.953 156 K CB 0.330 32.721 32.500 -0.182 0.000 1.387 156 K HN 0.621 nan 8.250 nan 0.000 0.512 157 Q N -0.027 119.466 119.800 -0.511 0.000 2.501 157 Q HA 0.380 4.721 4.340 0.000 0.000 0.288 157 Q C -1.521 174.325 176.000 -0.257 0.000 1.051 157 Q CA -1.082 54.587 55.803 -0.223 0.000 0.788 157 Q CB 0.969 29.694 28.738 -0.022 0.000 1.469 157 Q HN 0.078 nan 8.270 nan 0.000 0.416 158 W N 2.149 123.548 121.300 0.165 0.000 2.287 158 W HA 0.529 5.189 4.660 0.000 0.000 0.313 158 W C 0.134 176.729 176.519 0.127 0.000 1.267 158 W CA -0.286 57.164 57.345 0.175 0.000 1.201 158 W CB 0.666 30.205 29.460 0.130 0.000 1.196 158 W HN 0.589 nan 8.180 nan 0.000 0.536 159 I N -0.328 120.490 120.570 0.414 0.000 3.145 159 I HA 0.526 4.697 4.170 0.000 0.000 0.313 159 I C 0.246 176.620 176.117 0.428 0.000 1.122 159 I CA -1.132 60.375 61.300 0.346 0.000 0.987 159 I CB 2.073 40.241 38.000 0.280 0.000 1.236 159 I HN 0.269 nan 8.210 nan 0.000 0.453 160 N N 0.680 119.612 118.700 0.388 0.000 2.356 160 N HA 0.133 4.873 4.740 0.000 0.000 0.178 160 N C -0.443 175.463 175.510 0.660 0.000 1.075 160 N CA 0.468 53.776 53.050 0.430 0.000 0.889 160 N CB 0.260 38.933 38.487 0.309 0.000 0.999 160 N HN 0.598 nan 8.380 nan 0.000 0.464 161 E N -0.885 119.648 120.200 0.556 0.000 2.369 161 E HA 0.236 4.586 4.350 0.000 0.000 0.270 161 E C -1.023 175.624 176.600 0.079 0.000 0.909 161 E CA -0.542 56.098 56.400 0.399 0.000 0.775 161 E CB 2.092 31.934 29.700 0.238 0.000 1.270 161 E HN 0.072 nan 8.360 nan 0.000 0.445 162 W N 2.611 123.614 121.300 -0.495 0.000 2.521 162 W HA 0.162 4.822 4.660 0.000 0.000 0.310 162 W C -0.295 176.062 176.519 -0.271 0.000 1.000 162 W CA -0.555 56.460 57.345 -0.550 0.000 1.353 162 W CB 1.272 30.105 29.460 -1.044 0.000 1.276 162 W HN 0.555 nan 8.180 nan 0.000 0.417 163 S N 1.942 117.268 115.700 -0.624 0.000 2.602 163 S HA 0.055 4.525 4.470 0.000 0.000 0.240 163 S C -0.067 174.238 174.600 -0.491 0.000 0.992 163 S CA -0.286 57.672 58.200 -0.404 0.000 0.971 163 S CB -0.090 62.958 63.200 -0.254 0.000 0.855 163 S HN 0.413 nan 8.310 nan 0.000 0.481 164 N N 2.352 120.535 118.700 -0.862 0.000 2.408 164 N HA 0.213 4.954 4.740 0.000 0.000 0.257 164 N C 0.253 175.687 175.510 -0.126 0.000 1.064 164 N CA 0.041 52.793 53.050 -0.497 0.000 0.952 164 N CB 1.098 39.238 38.487 -0.579 0.000 1.093 164 N HN 0.401 nan 8.380 nan 0.000 0.490 165 E N 2.606 122.760 120.200 -0.077 0.000 2.472 165 E HA 0.115 4.465 4.350 0.000 0.000 0.196 165 E C 0.899 177.512 176.600 0.021 0.000 1.033 165 E CA 0.299 56.689 56.400 -0.016 0.000 0.886 165 E CB 0.507 30.180 29.700 -0.045 0.000 0.944 165 E HN 0.597 nan 8.360 nan 0.000 0.492 166 L N -0.498 120.743 121.223 0.029 0.000 2.556 166 L HA 0.190 4.530 4.340 0.000 0.000 0.226 166 L C 0.961 177.873 176.870 0.071 0.000 1.089 166 L CA 0.332 55.194 54.840 0.036 0.000 0.864 166 L CB 0.830 42.898 42.059 0.014 0.000 1.067 166 L HN -0.107 nan 8.230 nan 0.000 0.477 167 T N -0.106 114.530 114.554 0.137 0.000 2.900 167 T HA 0.555 4.905 4.350 0.000 0.000 0.303 167 T C -0.769 174.084 174.700 0.255 0.000 1.142 167 T CA -0.448 61.750 62.100 0.163 0.000 1.007 167 T CB 1.496 70.460 68.868 0.160 0.000 1.156 167 T HN -0.134 nan 8.240 nan 0.000 0.490 168 L N 4.593 125.864 121.223 0.080 0.000 2.421 168 L HA 0.497 4.837 4.340 0.000 0.000 0.263 168 L C -1.726 174.937 176.870 -0.344 0.000 1.122 168 L CA -2.094 52.671 54.840 -0.126 0.000 0.804 168 L CB 1.023 42.995 42.059 -0.144 0.000 1.150 168 L HN 0.497 nan 8.230 nan 0.000 0.457 169 P HA 0.038 nan 4.420 nan 0.000 0.275 169 P C -0.140 176.919 177.300 -0.403 0.000 1.228 169 P CA -0.275 62.201 63.100 -1.040 0.000 0.786 169 P CB 1.104 31.952 31.700 -1.421 0.000 0.927 170 A N 2.571 125.257 122.820 -0.224 0.000 1.972 170 A HA 0.178 4.498 4.320 0.000 0.000 0.219 170 A C 1.135 178.674 177.584 -0.075 0.000 1.169 170 A CA 1.824 53.808 52.037 -0.088 0.000 0.635 170 A CB -0.744 18.259 19.000 0.006 0.000 0.810 170 A HN 0.774 nan 8.150 nan 0.000 0.446 171 A N -1.556 121.207 122.820 -0.096 0.000 2.556 171 A HA 0.731 5.051 4.320 0.000 0.000 0.294 171 A C -0.995 176.606 177.584 0.029 0.000 1.091 171 A CA -0.476 51.532 52.037 -0.050 0.000 0.704 171 A CB 1.000 19.927 19.000 -0.122 0.000 1.300 171 A HN 0.248 nan 8.150 nan 0.000 0.406 172 I N 0.747 121.396 120.570 0.131 0.000 2.533 172 I HA 0.444 4.614 4.170 0.000 0.000 0.290 172 I C -0.095 176.047 176.117 0.042 0.000 1.056 172 I CA -0.462 60.882 61.300 0.073 0.000 1.057 172 I CB 2.363 40.351 38.000 -0.019 0.000 1.240 172 I HN 0.528 nan 8.210 nan 0.000 0.423 173 S N 5.285 120.887 115.700 -0.163 0.000 2.474 173 S HA 0.578 5.048 4.470 0.000 0.000 0.321 173 S C -0.728 173.582 174.600 -0.482 0.000 1.080 173 S CA -0.509 57.425 58.200 -0.445 0.000 1.106 173 S CB 0.907 63.589 63.200 -0.862 0.000 0.984 173 S HN 0.299 nan 8.310 nan 0.000 0.464 174 V N 5.907 125.553 119.914 -0.446 0.000 2.383 174 V HA 0.451 4.571 4.120 0.000 0.000 0.275 174 V C -0.112 175.782 176.094 -0.334 0.000 1.036 174 V CA -0.509 61.516 62.300 -0.459 0.000 0.889 174 V CB 1.188 32.626 31.823 -0.642 0.000 0.985 174 V HN 0.841 nan 8.190 nan 0.000 0.459 175 E N 5.482 125.523 120.200 -0.266 0.000 2.165 175 E HA 0.570 4.920 4.350 0.000 0.000 0.266 175 E C -1.275 175.268 176.600 -0.094 0.000 0.889 175 E CA -0.541 55.748 56.400 -0.185 0.000 0.756 175 E CB 2.219 31.812 29.700 -0.178 0.000 1.131 175 E HN 0.544 nan 8.360 nan 0.000 0.411 176 L N 2.575 123.758 121.223 -0.067 0.000 2.313 176 L HA 0.390 4.730 4.340 0.000 0.000 0.283 176 L C -0.141 176.731 176.870 0.004 0.000 1.013 176 L CA -0.696 54.139 54.840 -0.007 0.000 0.816 176 L CB 1.684 43.748 42.059 0.008 0.000 1.236 176 L HN 0.436 nan 8.230 nan 0.000 0.419 177 T N 4.663 119.233 114.554 0.025 0.000 2.811 177 T HA 0.432 4.782 4.350 0.000 0.000 0.309 177 T C 0.200 174.928 174.700 0.047 0.000 1.005 177 T CA -0.407 61.711 62.100 0.030 0.000 0.955 177 T CB 0.207 69.092 68.868 0.029 0.000 0.970 177 T HN 0.266 nan 8.240 nan 0.000 0.496 178 L N 3.141 124.401 121.223 0.061 0.000 2.395 178 L HA 0.375 4.716 4.340 0.000 0.000 0.269 178 L C 1.851 178.744 176.870 0.039 0.000 1.133 178 L CA -0.582 54.301 54.840 0.071 0.000 0.812 178 L CB 0.952 43.090 42.059 0.133 0.000 1.125 178 L HN 0.606 nan 8.230 nan 0.000 0.452 179 K N 0.953 121.362 120.400 0.016 0.000 2.148 179 K HA -0.169 4.152 4.320 0.000 0.000 0.204 179 K C 1.229 177.799 176.600 -0.051 0.000 1.050 179 K CA 1.856 58.137 56.287 -0.010 0.000 0.942 179 K CB 0.257 32.751 32.500 -0.009 0.000 0.724 179 K HN 0.815 nan 8.250 nan 0.000 0.446 180 D N -1.040 119.296 120.400 -0.107 0.000 2.290 180 D HA -0.130 4.510 4.640 0.000 0.000 0.224 180 D C 1.446 177.599 176.300 -0.246 0.000 0.967 180 D CA 1.014 54.866 54.000 -0.246 0.000 0.893 180 D CB -0.711 39.826 40.800 -0.437 0.000 1.037 180 D HN 0.188 nan 8.370 nan 0.000 0.477 181 Y N 0.962 121.259 120.300 -0.004 0.000 2.517 181 Y HA 0.349 4.899 4.550 0.000 0.000 0.281 181 Y C 1.943 177.834 175.900 -0.015 0.000 1.125 181 Y CA 0.390 58.483 58.100 -0.010 0.000 1.283 181 Y CB 0.051 38.504 38.460 -0.012 0.000 1.042 181 Y HN 0.303 nan 8.280 nan 0.000 0.547 182 G N 0.390 109.257 108.800 0.112 0.000 2.512 182 G HA2 -0.325 3.635 3.960 0.000 0.000 0.240 182 G HA3 -0.325 3.635 3.960 0.000 0.000 0.240 182 G C -0.434 174.499 174.900 0.055 0.000 1.246 182 G CA -0.371 44.766 45.100 0.062 0.000 0.919 182 G HN 0.179 nan 8.290 nan 0.000 0.577 183 K N 0.870 121.280 120.400 0.018 0.000 2.339 183 K HA 0.561 4.881 4.320 0.000 0.000 0.286 183 K C 0.439 177.018 176.600 -0.035 0.000 1.050 183 K CA 0.089 56.368 56.287 -0.014 0.000 0.956 183 K CB 0.098 32.574 32.500 -0.039 0.000 0.990 183 K HN 0.806 nan 8.250 nan 0.000 0.475 184 I N 0.485 121.025 120.570 -0.050 0.000 2.608 184 I HA 0.804 4.974 4.170 0.000 0.000 0.295 184 I C -1.036 175.005 176.117 -0.126 0.000 1.049 184 I CA -0.893 60.356 61.300 -0.087 0.000 1.063 184 I CB 2.505 40.459 38.000 -0.078 0.000 1.248 184 I HN 0.530 nan 8.210 nan 0.000 0.424 185 A N 4.800 127.517 122.820 -0.171 0.000 2.486 185 A HA 0.901 5.221 4.320 0.000 0.000 0.300 185 A C -0.994 176.423 177.584 -0.279 0.000 1.048 185 A CA -0.813 51.082 52.037 -0.237 0.000 0.696 185 A CB 1.854 20.690 19.000 -0.273 0.000 1.278 185 A HN 0.671 nan 8.150 nan 0.000 0.405 186 R N 0.959 121.245 120.500 -0.356 0.000 2.561 186 R HA 0.598 4.938 4.340 0.000 0.000 0.297 186 R C -1.166 174.704 176.300 -0.717 0.000 0.969 186 R CA -0.337 55.451 56.100 -0.520 0.000 0.879 186 R CB 2.002 31.993 30.300 -0.516 0.000 1.178 186 R HN 0.759 nan 8.270 nan 0.000 0.445 187 T N 3.878 118.028 114.554 -0.674 0.000 2.799 187 T HA 0.541 4.891 4.350 0.000 0.000 0.286 187 T C -0.764 173.545 174.700 -0.651 0.000 0.973 187 T CA -0.171 61.627 62.100 -0.503 0.000 1.035 187 T CB 0.418 69.132 68.868 -0.257 0.000 0.932 187 T HN 0.248 nan 8.240 nan 0.000 0.469 188 Y N 1.596 121.839 120.300 -0.094 0.000 2.462 188 Y HA 0.547 5.097 4.550 0.000 0.000 0.346 188 Y C 0.021 175.894 175.900 -0.045 0.000 0.976 188 Y CA -1.312 56.753 58.100 -0.059 0.000 1.044 188 Y CB 1.170 39.605 38.460 -0.042 0.000 1.230 188 Y HN 0.357 nan 8.280 nan 0.000 0.455 189 L N 3.135 124.425 121.223 0.111 0.000 2.334 189 L HA 0.524 4.864 4.340 0.000 0.000 0.277 189 L C 0.390 177.278 176.870 0.031 0.000 1.075 189 L CA -0.658 54.205 54.840 0.039 0.000 0.804 189 L CB 1.452 43.519 42.059 0.013 0.000 1.174 189 L HN 0.783 nan 8.230 nan 0.000 0.438 190 T N -0.479 114.066 114.554 -0.014 0.000 2.944 190 T HA 0.577 4.927 4.350 0.000 0.000 0.284 190 T C -2.421 172.265 174.700 -0.023 0.000 1.010 190 T CA -1.791 60.287 62.100 -0.037 0.000 1.025 190 T CB 1.378 70.193 68.868 -0.088 0.000 1.079 190 T HN 0.359 nan 8.240 nan 0.000 0.516 191 P HA 0.283 nan 4.420 nan 0.000 0.275 191 P C -0.347 176.949 177.300 -0.007 0.000 1.227 191 P CA -0.383 62.714 63.100 -0.005 0.000 0.781 191 P CB 0.535 32.236 31.700 0.002 0.000 0.906 192 E N 0.577 120.778 120.200 0.001 0.000 2.390 192 E HA 0.485 4.835 4.350 0.000 0.000 0.261 192 E C 0.444 177.051 176.600 0.011 0.000 1.076 192 E CA 0.055 56.458 56.400 0.005 0.000 0.905 192 E CB 0.360 30.065 29.700 0.008 0.000 0.984 192 E HN 0.773 nan 8.360 nan 0.000 0.427 193 G N 1.465 110.275 108.800 0.015 0.000 2.348 193 G HA2 -0.025 3.935 3.960 0.000 0.000 0.606 193 G HA3 -0.025 3.935 3.960 0.000 0.000 0.606 193 G C -1.510 173.406 174.900 0.025 0.000 1.466 193 G CA -1.077 44.034 45.100 0.019 0.000 0.950 193 G HN 0.522 nan 8.290 nan 0.000 0.657 194 N N -0.670 118.046 118.700 0.025 0.000 2.292 194 N HA 0.767 5.508 4.740 0.000 0.000 0.303 194 N C 0.013 175.537 175.510 0.024 0.000 1.140 194 N CA -0.920 52.147 53.050 0.029 0.000 0.788 194 N CB 2.268 40.771 38.487 0.026 0.000 1.361 194 N HN 0.542 nan 8.380 nan 0.000 0.489 195 L N 0.789 122.027 121.223 0.024 0.000 2.416 195 L HA 0.666 5.006 4.340 0.000 0.000 0.263 195 L C 0.990 177.868 176.870 0.013 0.000 1.065 195 L CA -0.738 54.112 54.840 0.018 0.000 0.798 195 L CB 0.584 42.654 42.059 0.018 0.000 1.267 195 L HN 0.568 nan 8.230 nan 0.000 0.467 196 Q N 0.000 119.806 119.800 0.009 0.000 2.315 196 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 196 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 196 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481