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 1ktr_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSXGP EDVKPGASVK IScKASGXYT FTDXXXXXYY MNWVKQSPGK DATA SEQUENCE GLEWIGDINP NXXXNGGTSY NQKFKGRATL TVDKSSSTAY MELRSLTSED DATA SEQUENCE SSVYYcESQS XXXXXXXXXX XXXXXXXXXX XXXXXGAYWG QGTTVTVSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 V N 4.778 124.623 119.914 -0.114 0.000 2.555 2 V HA 0.766 4.887 4.120 0.000 0.000 0.286 2 V C -0.852 175.128 176.094 -0.191 0.000 1.044 2 V CA 0.983 63.152 62.300 -0.219 0.000 1.026 2 V CB 0.982 32.417 31.823 -0.646 0.000 0.981 2 V HN 0.899 nan 8.190 nan 0.000 0.480 3 Q N 5.291 125.049 119.800 -0.070 0.000 2.435 3 Q HA 0.601 4.941 4.340 0.000 0.000 0.282 3 Q C -2.426 173.595 176.000 0.036 0.000 1.020 3 Q CA -1.071 54.731 55.803 -0.002 0.000 0.820 3 Q CB 1.990 30.739 28.738 0.019 0.000 1.436 3 Q HN 0.596 nan 8.270 nan 0.000 0.395 4 L N 2.198 123.455 121.223 0.057 0.000 2.316 4 L HA 0.427 4.767 4.340 0.000 0.000 0.280 4 L C -0.753 176.136 176.870 0.032 0.000 1.006 4 L CA 0.046 54.910 54.840 0.040 0.000 0.836 4 L CB 1.703 43.787 42.059 0.042 0.000 1.221 4 L HN 0.692 nan 8.230 nan 0.000 0.418 5 Q N 3.359 123.159 119.800 -0.000 0.000 2.372 5 Q HA 0.421 4.761 4.340 0.000 0.000 0.259 5 Q C -0.799 175.205 176.000 0.006 0.000 0.993 5 Q CA -0.412 55.397 55.803 0.009 0.000 0.854 5 Q CB 1.845 30.581 28.738 -0.004 0.000 1.231 5 Q HN 0.531 nan 8.270 nan 0.000 0.462 6 Q N 0.850 120.672 119.800 0.036 0.000 2.227 6 Q HA 0.307 4.647 4.340 0.000 0.000 0.245 6 Q C 0.092 176.126 176.000 0.057 0.000 0.926 6 Q CA -0.470 55.367 55.803 0.057 0.000 0.895 6 Q CB 1.478 30.267 28.738 0.085 0.000 1.230 6 Q HN 0.684 nan 8.270 nan 0.000 0.450 10 P HA 0.260 nan 4.420 nan 0.000 0.269 10 P C -0.898 176.419 177.300 0.029 0.000 1.209 10 P CA 0.263 63.384 63.100 0.035 0.000 0.776 10 P CB 1.212 32.931 31.700 0.032 0.000 0.876 11 E N 1.572 121.790 120.200 0.029 0.000 2.222 11 E HA 0.319 4.669 4.350 0.000 0.000 0.267 11 E C -0.931 175.681 176.600 0.021 0.000 0.884 11 E CA -0.430 55.980 56.400 0.017 0.000 0.764 11 E CB 1.856 31.557 29.700 0.002 0.000 1.169 11 E HN 0.394 nan 8.360 nan 0.000 0.413 12 D N 2.199 122.608 120.400 0.015 0.000 2.440 12 D HA 0.307 4.947 4.640 0.000 0.000 0.239 12 D C -0.222 176.083 176.300 0.009 0.000 1.084 12 D CA -0.281 53.729 54.000 0.016 0.000 0.843 12 D CB 1.944 42.754 40.800 0.016 0.000 1.097 12 D HN 0.206 nan 8.370 nan 0.000 0.531 13 V N -0.633 119.287 119.914 0.010 0.000 3.074 13 V HA 0.626 4.746 4.120 0.000 0.000 0.314 13 V C -0.314 175.784 176.094 0.007 0.000 1.117 13 V CA -1.009 61.293 62.300 0.004 0.000 1.014 13 V CB 2.725 34.545 31.823 -0.005 0.000 1.057 13 V HN 0.116 nan 8.190 nan 0.000 0.438 14 K N 1.274 121.676 120.400 0.003 0.000 2.118 14 K HA 0.526 4.846 4.320 0.000 0.000 0.264 14 K C -2.697 173.907 176.600 0.005 0.000 1.000 14 K CA -1.930 54.360 56.287 0.005 0.000 0.929 14 K CB 0.773 33.274 32.500 0.002 0.000 1.021 14 K HN 0.494 nan 8.250 nan 0.000 0.463 15 P HA -0.045 nan 4.420 nan 0.000 0.267 15 P C 0.759 178.061 177.300 0.004 0.000 1.200 15 P CA 0.925 64.031 63.100 0.010 0.000 0.772 15 P CB 0.342 32.049 31.700 0.011 0.000 0.855 16 G N 0.543 109.345 108.800 0.004 0.000 2.234 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 16 G C 0.581 175.476 174.900 -0.009 0.000 0.987 16 G CA 0.235 45.334 45.100 -0.002 0.000 0.625 16 G HN 0.855 nan 8.290 nan 0.000 0.532 17 A N -0.423 122.391 122.820 -0.009 0.000 2.267 17 A HA 0.826 5.146 4.320 0.000 0.000 0.271 17 A C 0.746 178.314 177.584 -0.026 0.000 1.131 17 A CA 1.098 53.125 52.037 -0.017 0.000 0.818 17 A CB 0.856 19.846 19.000 -0.015 0.000 1.118 17 A HN 1.624 nan 8.150 nan 0.000 0.501 18 S N -2.146 113.532 115.700 -0.037 0.000 2.568 18 S HA 0.633 5.103 4.470 0.000 0.000 0.293 18 S C -1.250 173.311 174.600 -0.066 0.000 1.089 18 S CA -0.346 57.821 58.200 -0.055 0.000 0.945 18 S CB 1.447 64.612 63.200 -0.058 0.000 1.077 18 S HN 1.615 nan 8.310 nan 0.000 0.485 19 V N 3.283 123.140 119.914 -0.094 0.000 3.007 19 V HA 0.768 4.888 4.120 0.000 0.000 0.311 19 V C -1.415 174.600 176.094 -0.132 0.000 1.120 19 V CA -0.701 61.537 62.300 -0.103 0.000 0.980 19 V CB 2.123 33.877 31.823 -0.115 0.000 1.033 19 V HN 0.953 nan 8.190 nan 0.000 0.429 20 K N 6.388 126.727 120.400 -0.101 0.000 2.613 20 K HA 0.598 4.918 4.320 0.000 0.000 0.248 20 K C -1.073 175.507 176.600 -0.034 0.000 0.959 20 K CA -0.614 55.617 56.287 -0.092 0.000 0.855 20 K CB 1.384 33.840 32.500 -0.073 0.000 1.143 20 K HN 0.780 nan 8.250 nan 0.000 0.437 21 I N 0.555 121.095 120.570 -0.051 0.000 2.648 21 I HA 0.587 4.757 4.170 0.000 0.000 0.304 21 I C -0.231 175.986 176.117 0.167 0.000 1.009 21 I CA -0.694 60.636 61.300 0.049 0.000 1.114 21 I CB 2.043 40.068 38.000 0.041 0.000 1.293 21 I HN 0.557 nan 8.210 nan 0.000 0.449 22 S N 3.827 119.646 115.700 0.199 0.000 2.648 22 S HA 0.686 5.156 4.470 0.000 0.000 0.305 22 S C -0.737 173.943 174.600 0.133 0.000 1.094 22 S CA -0.713 57.564 58.200 0.129 0.000 0.983 22 S CB 1.768 64.979 63.200 0.018 0.000 1.101 22 S HN 0.954 nan 8.310 nan 0.000 0.514 23 c N 2.678 121.276 118.600 -0.003 0.000 2.660 23 c HA 0.565 5.136 4.570 0.000 0.000 0.336 23 c C -0.687 173.296 174.090 -0.178 0.000 1.058 23 c CA -0.645 55.647 56.329 -0.061 0.000 1.368 23 c CB 0.028 42.455 42.510 -0.138 0.000 1.884 23 c HN 0.913 nan 8.230 nan 0.000 0.454 24 K N 3.765 124.066 120.400 -0.165 0.000 2.276 24 K HA 0.634 4.954 4.320 0.000 0.000 0.285 24 K C 0.112 176.593 176.600 -0.198 0.000 1.062 24 K CA 0.204 56.355 56.287 -0.227 0.000 0.918 24 K CB 1.408 33.817 32.500 -0.153 0.000 1.055 24 K HN 0.879 nan 8.250 nan 0.000 0.477 25 A N 2.667 125.297 122.820 -0.316 0.000 2.306 25 A HA 0.685 5.005 4.320 0.000 0.000 0.330 25 A C -0.640 176.803 177.584 -0.236 0.000 1.146 25 A CA -0.399 51.518 52.037 -0.200 0.000 0.827 25 A CB 0.710 19.598 19.000 -0.188 0.000 1.178 25 A HN 0.805 nan 8.150 nan 0.000 0.490 26 S N -0.342 115.285 115.700 -0.123 0.000 2.565 26 S HA 0.816 5.286 4.470 0.000 0.000 0.274 26 S C -0.154 174.439 174.600 -0.012 0.000 1.144 26 S CA 0.133 58.261 58.200 -0.120 0.000 0.849 26 S CB 0.720 63.868 63.200 -0.087 0.000 1.103 26 S HN 2.836 nan 8.310 nan 0.000 0.455 30 T N 3.748 118.393 114.554 0.153 0.000 2.855 30 T HA 0.111 4.461 4.350 0.000 0.000 0.290 30 T C 0.636 175.345 174.700 0.014 0.000 0.941 30 T CA -0.083 62.039 62.100 0.037 0.000 1.030 30 T CB -0.412 68.513 68.868 0.094 0.000 0.935 30 T HN 0.593 nan 8.240 nan 0.000 0.564 31 F N 4.021 123.707 119.950 -0.440 0.000 2.106 31 F HA -0.269 4.258 4.527 0.000 0.000 0.299 31 F C 2.418 178.202 175.800 -0.026 0.000 1.082 31 F CA 2.343 60.140 58.000 -0.338 0.000 1.244 31 F CB -0.725 38.102 39.000 -0.288 0.000 0.997 31 F HN 0.563 nan 8.300 nan 0.000 0.486 32 T N -2.673 111.794 114.554 -0.145 0.000 3.148 32 T HA 0.047 4.397 4.350 0.000 0.000 0.253 32 T C 0.620 175.197 174.700 -0.205 0.000 1.134 32 T CA 0.110 62.054 62.100 -0.260 0.000 1.051 32 T CB -0.418 68.359 68.868 -0.152 0.000 0.959 32 T HN 0.081 nan 8.240 nan 0.000 0.525 40 Y N 2.128 122.500 120.300 0.120 0.000 2.397 40 Y HA 0.364 4.914 4.550 0.000 0.000 0.335 40 Y C 0.401 176.328 175.900 0.045 0.000 1.213 40 Y CA -0.023 58.105 58.100 0.047 0.000 1.391 40 Y CB 0.698 39.193 38.460 0.057 0.000 1.293 40 Y HN 0.530 nan 8.280 nan 0.000 0.557 41 M N 4.490 124.175 119.600 0.143 0.000 2.149 41 M HA 0.349 4.830 4.480 0.000 0.000 0.342 41 M C -1.267 175.069 176.300 0.059 0.000 1.068 41 M CA -0.435 54.902 55.300 0.061 0.000 0.991 41 M CB 0.363 33.011 32.600 0.079 0.000 1.596 41 M HN 0.497 nan 8.290 nan 0.000 0.439 42 N N 3.488 122.137 118.700 -0.085 0.000 2.466 42 N HA 0.450 5.190 4.740 0.000 0.000 0.294 42 N C -1.770 173.548 175.510 -0.321 0.000 1.129 42 N CA -0.117 52.915 53.050 -0.031 0.000 0.931 42 N CB 1.274 39.800 38.487 0.064 0.000 1.193 42 N HN 0.639 nan 8.380 nan 0.000 0.500 43 W N 0.557 121.764 121.300 -0.156 0.000 2.683 43 W HA 0.502 5.162 4.660 0.000 0.000 0.329 43 W C -0.666 175.793 176.519 -0.100 0.000 1.037 43 W CA -0.578 56.698 57.345 -0.115 0.000 1.232 43 W CB 1.286 30.661 29.460 -0.141 0.000 1.390 43 W HN -0.027 nan 8.180 nan 0.000 0.465 44 V N 3.388 123.455 119.914 0.255 0.000 2.604 44 V HA 0.449 4.569 4.120 0.000 0.000 0.305 44 V C -0.298 176.000 176.094 0.340 0.000 1.043 44 V CA -1.540 60.943 62.300 0.304 0.000 0.888 44 V CB 1.785 33.833 31.823 0.375 0.000 0.995 44 V HN 0.414 nan 8.190 nan 0.000 0.429 45 K N 3.610 124.143 120.400 0.220 0.000 2.159 45 K HA 0.614 4.935 4.320 0.000 0.000 0.266 45 K C -0.833 175.816 176.600 0.081 0.000 0.975 45 K CA -0.539 55.737 56.287 -0.019 0.000 0.865 45 K CB 1.604 34.098 32.500 -0.010 0.000 1.087 45 K HN 0.787 nan 8.250 nan 0.000 0.446 46 Q N 2.585 122.375 119.800 -0.016 0.000 2.292 46 Q HA 0.300 4.641 4.340 0.000 0.000 0.270 46 Q C -1.832 174.164 176.000 -0.005 0.000 1.024 46 Q CA -0.578 55.275 55.803 0.083 0.000 0.768 46 Q CB 1.727 30.620 28.738 0.259 0.000 1.250 46 Q HN 0.783 nan 8.270 nan 0.000 0.447 47 S N 2.508 118.221 115.700 0.022 0.000 2.546 47 S HA 0.563 5.033 4.470 0.000 0.000 0.274 47 S C -2.230 172.388 174.600 0.030 0.000 1.121 47 S CA -1.068 57.140 58.200 0.014 0.000 0.887 47 S CB 1.787 64.994 63.200 0.012 0.000 1.094 47 S HN 0.587 nan 8.310 nan 0.000 0.474 48 P HA -0.021 nan 4.420 nan 0.000 0.219 48 P C 1.601 178.916 177.300 0.025 0.000 1.146 48 P CA 1.697 64.812 63.100 0.025 0.000 0.808 48 P CB -0.552 31.161 31.700 0.021 0.000 0.779 49 G N 2.124 110.940 108.800 0.026 0.000 2.514 49 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 49 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 49 G C 1.187 176.104 174.900 0.028 0.000 1.198 49 G CA 1.086 46.201 45.100 0.026 0.000 0.780 49 G HN 0.396 nan 8.290 nan 0.000 0.565 50 K N 0.476 120.898 120.400 0.037 0.000 2.972 50 K HA 0.389 4.709 4.320 0.000 0.000 0.209 50 K C 1.018 177.652 176.600 0.056 0.000 1.128 50 K CA 0.479 56.791 56.287 0.042 0.000 1.024 50 K CB 0.272 32.798 32.500 0.043 0.000 0.754 50 K HN 0.595 nan 8.250 nan 0.000 0.454 51 G N 2.128 110.959 108.800 0.052 0.000 2.634 51 G HA2 -0.338 3.622 3.960 0.000 0.000 0.309 51 G HA3 -0.338 3.622 3.960 0.000 0.000 0.309 51 G C -0.364 174.590 174.900 0.091 0.000 1.265 51 G CA 0.313 45.449 45.100 0.060 0.000 0.998 51 G HN 0.338 nan 8.290 nan 0.000 0.551 52 L N 1.315 122.601 121.223 0.106 0.000 2.292 52 L HA 0.568 4.908 4.340 0.000 0.000 0.284 52 L C 0.308 177.295 176.870 0.195 0.000 1.065 52 L CA -0.164 54.772 54.840 0.160 0.000 0.806 52 L CB 1.230 43.382 42.059 0.155 0.000 1.175 52 L HN 0.577 nan 8.230 nan 0.000 0.431 53 E N 2.200 122.551 120.200 0.251 0.000 2.272 53 E HA 0.154 4.504 4.350 0.000 0.000 0.269 53 E C -1.662 175.180 176.600 0.403 0.000 0.877 53 E CA -0.763 55.828 56.400 0.317 0.000 0.755 53 E CB 2.437 32.335 29.700 0.330 0.000 1.192 53 E HN 0.430 nan 8.360 nan 0.000 0.422 54 W N 4.979 126.418 121.300 0.233 0.000 2.345 54 W HA 0.283 4.943 4.660 0.000 0.000 0.308 54 W C -0.040 176.646 176.519 0.278 0.000 1.273 54 W CA -0.136 57.333 57.345 0.207 0.000 1.243 54 W CB 0.383 29.929 29.460 0.144 0.000 1.260 54 W HN 0.648 nan 8.180 nan 0.000 0.509 55 I N 4.831 125.189 120.570 -0.353 0.000 2.429 55 I HA 0.282 4.452 4.170 0.000 0.000 0.247 55 I C 1.492 177.068 176.117 -0.902 0.000 1.099 55 I CA 1.130 62.120 61.300 -0.517 0.000 1.422 55 I CB -0.529 37.142 38.000 -0.548 0.000 1.112 55 I HN 0.596 nan 8.210 nan 0.000 0.430 56 G N 0.371 108.228 108.800 -1.571 0.000 2.324 56 G HA2 0.333 4.293 3.960 0.000 0.000 0.293 56 G HA3 0.333 4.293 3.960 0.000 0.000 0.293 56 G C -2.346 172.112 174.900 -0.737 0.000 1.297 56 G CA -0.338 43.799 45.100 -1.605 0.000 0.853 56 G HN 0.234 nan 8.290 nan 0.000 0.535 57 D N -1.644 118.620 120.400 -0.226 0.000 2.626 57 D HA 0.783 5.423 4.640 0.000 0.000 0.278 57 D C -0.853 175.498 176.300 0.085 0.000 1.211 57 D CA -0.685 53.395 54.000 0.133 0.000 0.903 57 D CB 1.966 43.017 40.800 0.420 0.000 1.408 57 D HN 0.958 nan 8.370 nan 0.000 0.454 58 I N -0.168 120.510 120.570 0.179 0.000 2.752 58 I HA 0.356 4.527 4.170 0.000 0.000 0.295 58 I C -1.677 174.377 176.117 -0.104 0.000 1.219 58 I CA -0.829 60.509 61.300 0.064 0.000 1.030 58 I CB 2.066 40.091 38.000 0.041 0.000 1.259 58 I HN 0.449 nan 8.210 nan 0.000 0.423 59 N N 8.099 126.600 118.700 -0.332 0.000 2.439 59 N HA 0.310 5.050 4.740 0.000 0.000 0.243 59 N C -2.131 173.135 175.510 -0.405 0.000 1.088 59 N CA -1.973 50.627 53.050 -0.749 0.000 0.940 59 N CB 1.462 39.501 38.487 -0.746 0.000 1.180 59 N HN 0.354 nan 8.380 nan 0.000 0.505 60 P HA -0.126 nan 4.420 nan 0.000 0.221 60 P C 0.482 177.605 177.300 -0.296 0.000 1.145 60 P CA 0.927 63.764 63.100 -0.439 0.000 0.795 60 P CB 0.192 31.288 31.700 -1.005 0.000 0.775 66 G N -0.504 108.255 108.800 -0.069 0.000 2.179 66 G HA2 -0.123 3.838 3.960 0.000 0.000 0.260 66 G HA3 -0.123 3.838 3.960 0.000 0.000 0.260 66 G C 0.534 175.431 174.900 -0.005 0.000 0.977 66 G CA 0.376 45.461 45.100 -0.025 0.000 0.641 66 G HN 0.973 nan 8.290 nan 0.000 0.533 67 G N 0.553 109.343 108.800 -0.017 0.000 2.340 67 G HA2 0.572 4.532 3.960 0.000 0.000 0.245 67 G HA3 0.572 4.532 3.960 0.000 0.000 0.245 67 G C 0.483 175.422 174.900 0.066 0.000 1.294 67 G CA 1.352 46.476 45.100 0.041 0.000 0.896 67 G HN 1.448 nan 8.290 nan 0.000 0.522 68 T N -1.389 113.215 114.554 0.082 0.000 2.926 68 T HA 0.743 5.093 4.350 0.000 0.000 0.289 68 T C -0.327 174.393 174.700 0.033 0.000 1.054 68 T CA -0.886 61.220 62.100 0.011 0.000 1.015 68 T CB 2.273 71.104 68.868 -0.062 0.000 1.167 68 T HN 0.700 nan 8.240 nan 0.000 0.526 69 S N 0.448 116.083 115.700 -0.109 0.000 2.668 69 S HA 0.609 5.079 4.470 0.000 0.000 0.277 69 S C -2.006 172.510 174.600 -0.140 0.000 1.170 69 S CA -0.710 57.534 58.200 0.073 0.000 0.994 69 S CB 0.328 63.696 63.200 0.280 0.000 1.051 69 S HN 0.631 nan 8.310 nan 0.000 0.484 70 Y N 2.539 122.928 120.300 0.148 0.000 2.509 70 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 70 Y C 0.482 176.488 175.900 0.176 0.000 1.038 70 Y CA -1.007 57.115 58.100 0.037 0.000 1.089 70 Y CB 1.126 39.607 38.460 0.034 0.000 1.241 70 Y HN 0.610 nan 8.280 nan 0.000 0.468 71 N N 2.180 121.077 118.700 0.327 0.000 2.408 71 N HA 0.012 4.753 4.740 0.000 0.000 0.257 71 N C 0.591 176.318 175.510 0.361 0.000 1.064 71 N CA 0.057 53.365 53.050 0.430 0.000 0.952 71 N CB 1.045 39.843 38.487 0.519 0.000 1.093 71 N HN 0.682 nan 8.380 nan 0.000 0.490 72 Q N 3.131 123.081 119.800 0.250 0.000 2.248 72 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 72 Q C 0.902 176.951 176.000 0.082 0.000 0.984 72 Q CA 1.234 57.129 55.803 0.154 0.000 0.875 72 Q CB 0.013 28.817 28.738 0.111 0.000 0.910 72 Q HN 0.653 nan 8.270 nan 0.000 0.433 73 K N -0.358 120.056 120.400 0.023 0.000 2.281 73 K HA -0.121 4.199 4.320 0.000 0.000 0.203 73 K C 1.339 177.740 176.600 -0.333 0.000 1.046 73 K CA 0.818 56.997 56.287 -0.180 0.000 0.938 73 K CB -0.130 32.192 32.500 -0.297 0.000 0.737 73 K HN 0.167 nan 8.250 nan 0.000 0.458 74 F N 1.014 120.995 119.950 0.052 0.000 2.765 74 F HA 0.107 4.634 4.527 0.000 0.000 0.302 74 F C 0.136 175.930 175.800 -0.011 0.000 1.111 74 F CA -0.016 58.001 58.000 0.028 0.000 1.359 74 F CB -0.066 38.956 39.000 0.036 0.000 1.097 74 F HN -0.175 nan 8.300 nan 0.000 0.577 75 K N 0.515 120.967 120.400 0.088 0.000 3.311 75 K HA -0.253 4.068 4.320 0.000 0.000 0.270 75 K C 1.267 177.863 176.600 -0.007 0.000 0.927 75 K CA 0.366 56.671 56.287 0.029 0.000 0.706 75 K CB -1.976 30.529 32.500 0.009 0.000 1.418 75 K HN 0.599 nan 8.250 nan 0.000 0.459 76 G N 0.089 108.853 108.800 -0.058 0.000 2.205 76 G HA2 -0.414 3.546 3.960 0.000 0.000 0.269 76 G HA3 -0.414 3.546 3.960 0.000 0.000 0.269 76 G C 0.899 175.713 174.900 -0.144 0.000 0.977 76 G CA 0.894 45.889 45.100 -0.174 0.000 0.652 76 G HN 0.564 nan 8.290 nan 0.000 0.539 77 R N 0.292 120.763 120.500 -0.049 0.000 2.235 77 R HA 0.325 4.665 4.340 0.000 0.000 0.213 77 R C 1.487 177.737 176.300 -0.083 0.000 1.059 77 R CA 0.935 57.012 56.100 -0.038 0.000 0.997 77 R CB 0.053 30.372 30.300 0.032 0.000 0.884 77 R HN 0.610 nan 8.270 nan 0.000 0.462 78 A N 1.030 123.780 122.820 -0.116 0.000 2.292 78 A HA 0.451 4.771 4.320 0.000 0.000 0.319 78 A C -0.524 176.962 177.584 -0.164 0.000 1.206 78 A CA -0.264 51.679 52.037 -0.157 0.000 0.835 78 A CB 1.198 20.092 19.000 -0.176 0.000 1.164 78 A HN -0.004 nan 8.150 nan 0.000 0.505 79 T N 3.457 117.942 114.554 -0.116 0.000 2.840 79 T HA 0.486 4.836 4.350 0.000 0.000 0.287 79 T C -0.507 174.181 174.700 -0.020 0.000 0.991 79 T CA -0.198 61.885 62.100 -0.028 0.000 0.964 79 T CB 0.572 69.397 68.868 -0.073 0.000 0.954 79 T HN 0.474 nan 8.240 nan 0.000 0.438 80 L N 4.222 125.512 121.223 0.111 0.000 2.275 80 L HA 0.658 4.998 4.340 0.000 0.000 0.288 80 L C 0.895 177.803 176.870 0.064 0.000 1.046 80 L CA -0.636 54.187 54.840 -0.028 0.000 0.805 80 L CB 1.108 43.116 42.059 -0.085 0.000 1.193 80 L HN 0.764 nan 8.230 nan 0.000 0.426 81 T N 0.079 114.694 114.554 0.102 0.000 2.789 81 T HA 0.810 5.160 4.350 0.000 0.000 0.285 81 T C -0.628 174.251 174.700 0.300 0.000 1.051 81 T CA -0.807 61.389 62.100 0.161 0.000 1.013 81 T CB 2.375 71.307 68.868 0.107 0.000 1.292 81 T HN 0.260 nan 8.240 nan 0.000 0.536 82 V N -0.129 119.972 119.914 0.311 0.000 3.178 82 V HA 0.664 4.785 4.120 0.000 0.000 0.302 82 V C -1.956 174.365 176.094 0.380 0.000 1.262 82 V CA -0.794 61.744 62.300 0.397 0.000 1.030 82 V CB 2.528 34.526 31.823 0.291 0.000 1.074 82 V HN 1.212 nan 8.190 nan 0.000 0.438 83 D N 1.665 122.308 120.400 0.404 0.000 2.473 83 D HA 0.402 5.043 4.640 0.000 0.000 0.253 83 D C 0.639 177.068 176.300 0.215 0.000 1.233 83 D CA -0.407 53.764 54.000 0.284 0.000 0.908 83 D CB 1.491 42.486 40.800 0.326 0.000 1.170 83 D HN 0.418 nan 8.370 nan 0.000 0.558 84 K N 1.108 121.630 120.400 0.203 0.000 2.009 84 K HA -0.152 4.168 4.320 0.000 0.000 0.210 84 K C 1.824 178.476 176.600 0.087 0.000 1.049 84 K CA 1.055 57.456 56.287 0.190 0.000 0.929 84 K CB -0.165 32.410 32.500 0.126 0.000 0.714 84 K HN 0.352 nan 8.250 nan 0.000 0.440 85 S N 1.051 116.785 115.700 0.056 0.000 2.392 85 S HA -0.176 4.294 4.470 0.000 0.000 0.232 85 S C 1.768 176.358 174.600 -0.017 0.000 1.041 85 S CA 2.150 60.362 58.200 0.020 0.000 1.026 85 S CB -0.180 63.032 63.200 0.022 0.000 0.845 85 S HN 0.443 nan 8.310 nan 0.000 0.465 86 S N -0.870 114.808 115.700 -0.037 0.000 2.554 86 S HA 0.392 4.862 4.470 0.000 0.000 0.226 86 S C 0.454 174.899 174.600 -0.258 0.000 0.980 86 S CA 0.477 58.615 58.200 -0.102 0.000 0.939 86 S CB 0.113 63.280 63.200 -0.056 0.000 0.832 86 S HN 0.379 nan 8.310 nan 0.000 0.486 87 S N 1.218 116.706 115.700 -0.353 0.000 3.631 87 S HA -0.124 4.346 4.470 0.000 0.000 0.366 87 S C -0.092 173.710 174.600 -1.329 0.000 0.993 87 S CA 0.992 58.619 58.200 -0.954 0.000 1.167 87 S CB -2.041 60.770 63.200 -0.647 0.000 0.909 87 S HN 0.793 nan 8.310 nan 0.000 0.478 88 T N 1.489 115.518 114.554 -0.875 0.000 2.824 88 T HA 0.713 5.063 4.350 0.000 0.000 0.282 88 T C 0.116 174.534 174.700 -0.469 0.000 0.993 88 T CA 0.055 61.752 62.100 -0.671 0.000 0.967 88 T CB 1.856 70.418 68.868 -0.510 0.000 0.960 88 T HN 0.541 nan 8.240 nan 0.000 0.441 89 A N 2.918 125.580 122.820 -0.262 0.000 2.306 89 A HA 0.859 5.179 4.320 0.000 0.000 0.330 89 A C -1.453 176.085 177.584 -0.078 0.000 1.146 89 A CA -0.588 51.531 52.037 0.137 0.000 0.827 89 A CB 0.567 19.845 19.000 0.463 0.000 1.178 89 A HN 0.816 nan 8.150 nan 0.000 0.490 90 Y N -0.116 120.369 120.300 0.309 0.000 2.545 90 Y HA 0.667 5.217 4.550 0.000 0.000 0.348 90 Y C -0.064 175.627 175.900 -0.348 0.000 1.002 90 Y CA -0.716 57.416 58.100 0.053 0.000 1.039 90 Y CB 2.331 40.787 38.460 -0.006 0.000 1.271 90 Y HN 0.661 nan 8.280 nan 0.000 0.467 91 M N 2.386 121.689 119.600 -0.496 0.000 2.204 91 M HA 0.434 4.914 4.480 0.000 0.000 0.293 91 M C -1.887 174.149 176.300 -0.441 0.000 0.994 91 M CA -0.333 54.482 55.300 -0.810 0.000 0.925 91 M CB 1.599 33.225 32.600 -1.622 0.000 1.577 91 M HN 0.816 nan 8.290 nan 0.000 0.439 92 E N 4.663 124.673 120.200 -0.317 0.000 2.158 92 E HA 0.507 4.857 4.350 0.000 0.000 0.271 92 E C -1.415 175.046 176.600 -0.231 0.000 0.911 92 E CA -0.521 55.742 56.400 -0.228 0.000 0.767 92 E CB 2.707 32.313 29.700 -0.156 0.000 1.120 92 E HN 0.620 nan 8.360 nan 0.000 0.405 93 L N 4.575 125.664 121.223 -0.223 0.000 2.349 93 L HA 0.505 4.845 4.340 0.000 0.000 0.278 93 L C -0.466 176.335 176.870 -0.114 0.000 0.996 93 L CA -0.616 54.115 54.840 -0.181 0.000 0.825 93 L CB 0.991 42.907 42.059 -0.237 0.000 1.243 93 L HN 0.581 nan 8.230 nan 0.000 0.412 94 R N 1.582 122.036 120.500 -0.076 0.000 2.828 94 R HA 0.621 4.961 4.340 0.000 0.000 0.264 94 R C -0.133 176.153 176.300 -0.024 0.000 1.022 94 R CA -0.621 55.447 56.100 -0.053 0.000 1.021 94 R CB 1.312 31.578 30.300 -0.056 0.000 1.163 94 R HN 0.515 nan 8.270 nan 0.000 0.494 95 S N -0.105 115.584 115.700 -0.019 0.000 3.706 95 S HA -0.110 4.360 4.470 0.000 0.000 0.363 95 S C 0.096 174.702 174.600 0.009 0.000 0.999 95 S CA 0.314 58.511 58.200 -0.005 0.000 1.143 95 S CB -1.661 61.537 63.200 -0.003 0.000 0.902 95 S HN 0.468 nan 8.310 nan 0.000 0.476 96 L N 1.550 122.778 121.223 0.007 0.000 2.456 96 L HA 0.401 4.741 4.340 0.000 0.000 0.272 96 L C 1.226 178.113 176.870 0.030 0.000 1.189 96 L CA 0.316 55.171 54.840 0.025 0.000 0.846 96 L CB 0.483 42.551 42.059 0.015 0.000 1.111 96 L HN 0.555 nan 8.230 nan 0.000 0.475 97 T N -2.655 111.927 114.554 0.045 0.000 2.858 97 T HA 0.241 4.591 4.350 0.000 0.000 0.285 97 T C 0.991 175.721 174.700 0.051 0.000 1.052 97 T CA -0.133 61.990 62.100 0.039 0.000 1.009 97 T CB 1.508 70.397 68.868 0.035 0.000 1.241 97 T HN 0.577 nan 8.240 nan 0.000 0.542 98 S N -0.196 115.530 115.700 0.042 0.000 2.419 98 S HA -0.159 4.311 4.470 0.000 0.000 0.235 98 S C 1.423 176.058 174.600 0.059 0.000 1.019 98 S CA 1.261 59.489 58.200 0.046 0.000 0.982 98 S CB -0.889 62.331 63.200 0.034 0.000 0.789 98 S HN 0.793 nan 8.310 nan 0.000 0.490 99 E N 1.088 121.324 120.200 0.059 0.000 2.409 99 E HA -0.086 4.265 4.350 0.000 0.000 0.198 99 E C 0.798 177.465 176.600 0.112 0.000 1.024 99 E CA 0.897 57.338 56.400 0.068 0.000 0.861 99 E CB -0.137 29.594 29.700 0.051 0.000 0.788 99 E HN 0.634 nan 8.360 nan 0.000 0.521 100 D N 0.400 120.882 120.400 0.138 0.000 2.349 100 D HA 0.019 4.659 4.640 0.000 0.000 0.215 100 D C -0.009 176.443 176.300 0.254 0.000 1.016 100 D CA 0.253 54.390 54.000 0.227 0.000 0.870 100 D CB 0.336 41.253 40.800 0.195 0.000 0.917 100 D HN -0.103 nan 8.370 nan 0.000 0.524 101 S N 0.787 116.582 115.700 0.157 0.000 2.466 101 S HA 0.307 4.777 4.470 0.000 0.000 0.286 101 S C 0.248 174.910 174.600 0.103 0.000 1.221 101 S CA 0.007 58.290 58.200 0.138 0.000 1.091 101 S CB 0.772 64.023 63.200 0.084 0.000 0.956 101 S HN 0.006 nan 8.310 nan 0.000 0.501 102 S N 1.298 117.062 115.700 0.106 0.000 2.694 102 S HA 0.380 4.851 4.470 0.000 0.000 0.273 102 S C -1.118 173.423 174.600 -0.098 0.000 1.180 102 S CA -0.790 57.368 58.200 -0.071 0.000 0.864 102 S CB 0.731 63.758 63.200 -0.288 0.000 1.198 102 S HN 0.377 nan 8.310 nan 0.000 0.499 103 V N 1.945 121.727 119.914 -0.221 0.000 2.427 103 V HA 0.503 4.623 4.120 0.000 0.000 0.286 103 V C -1.561 174.284 176.094 -0.416 0.000 1.034 103 V CA -0.248 61.913 62.300 -0.231 0.000 0.893 103 V CB 0.655 32.318 31.823 -0.267 0.000 0.982 103 V HN 0.744 nan 8.190 nan 0.000 0.452 104 Y N 4.121 124.326 120.300 -0.157 0.000 2.352 104 Y HA 0.644 5.194 4.550 0.000 0.000 0.339 104 Y C -0.402 175.458 175.900 -0.067 0.000 0.992 104 Y CA -0.576 57.522 58.100 -0.004 0.000 1.100 104 Y CB 1.501 40.031 38.460 0.117 0.000 1.192 104 Y HN 0.522 nan 8.280 nan 0.000 0.458 105 Y N 1.384 121.880 120.300 0.326 0.000 2.509 105 Y HA 0.606 5.156 4.550 0.000 0.000 0.341 105 Y C -0.029 175.820 175.900 -0.085 0.000 1.038 105 Y CA -1.406 56.813 58.100 0.198 0.000 1.089 105 Y CB 1.522 40.195 38.460 0.356 0.000 1.241 105 Y HN 0.699 nan 8.280 nan 0.000 0.468 106 c N 0.845 119.321 118.600 -0.206 0.000 2.456 106 c HA 0.885 5.455 4.570 0.000 0.000 0.325 106 c C -0.753 173.015 174.090 -0.536 0.000 1.217 106 c CA -0.678 55.161 56.329 -0.816 0.000 1.687 106 c CB 1.309 43.078 42.510 -1.235 0.000 2.270 106 c HN 0.886 nan 8.230 nan 0.000 0.499 107 E N 2.009 121.816 120.200 -0.656 0.000 2.321 107 E HA 0.609 4.959 4.350 0.000 0.000 0.278 107 E C -1.593 174.742 176.600 -0.443 0.000 0.902 107 E CA 0.180 56.131 56.400 -0.748 0.000 0.758 107 E CB 2.399 31.150 29.700 -1.581 0.000 1.213 107 E HN 0.876 nan 8.360 nan 0.000 0.426 108 S N 2.128 117.649 115.700 -0.298 0.000 2.811 108 S HA 0.331 4.801 4.470 0.000 0.000 0.311 108 S C -0.907 173.578 174.600 -0.191 0.000 1.152 108 S CA -0.156 57.947 58.200 -0.162 0.000 0.864 108 S CB 0.911 64.077 63.200 -0.057 0.000 1.226 108 S HN 0.586 nan 8.310 nan 0.000 0.541 109 Q N 1.477 121.146 119.800 -0.220 0.000 2.439 109 Q HA -0.151 4.189 4.340 0.000 0.000 0.325 109 Q C -0.082 175.835 176.000 -0.139 0.000 1.372 109 Q CA 0.641 56.252 55.803 -0.321 0.000 0.909 109 Q CB -2.183 26.243 28.738 -0.520 0.000 1.167 109 Q HN 0.787 nan 8.270 nan 0.000 0.418 137 A N -0.190 122.538 122.820 -0.153 0.000 2.072 137 A HA 0.597 4.918 4.320 0.000 0.000 0.216 137 A C 0.344 177.526 177.584 -0.670 0.000 1.156 137 A CA 0.772 52.569 52.037 -0.399 0.000 0.701 137 A CB -0.050 18.629 19.000 -0.536 0.000 0.816 137 A HN 0.398 nan 8.150 nan 0.000 0.458 138 Y N -2.480 117.808 120.300 -0.020 0.000 2.421 138 Y HA 0.513 5.063 4.550 0.000 0.000 0.339 138 Y C -0.986 174.920 175.900 0.011 0.000 0.996 138 Y CA -1.174 56.938 58.100 0.020 0.000 1.046 138 Y CB 1.133 39.502 38.460 -0.151 0.000 1.226 138 Y HN 0.263 nan 8.280 nan 0.000 0.445 139 W N 0.842 122.164 121.300 0.038 0.000 2.799 139 W HA 0.749 5.409 4.660 0.000 0.000 0.349 139 W C 0.338 176.890 176.519 0.055 0.000 1.100 139 W CA -1.293 56.054 57.345 0.003 0.000 1.174 139 W CB 1.461 30.873 29.460 -0.080 0.000 1.427 139 W HN 0.688 nan 8.180 nan 0.000 0.547 140 G N 0.268 109.251 108.800 0.305 0.000 2.547 140 G HA2 0.363 4.323 3.960 0.000 0.000 0.291 140 G HA3 0.363 4.323 3.960 0.000 0.000 0.291 140 G C -0.058 175.041 174.900 0.332 0.000 1.211 140 G CA -0.484 44.752 45.100 0.227 0.000 0.950 140 G HN 0.468 nan 8.290 nan 0.000 0.504 141 Q N -0.537 119.398 119.800 0.225 0.000 2.482 141 Q HA 0.382 4.722 4.340 0.000 0.000 0.209 141 Q C 1.127 177.254 176.000 0.212 0.000 0.961 141 Q CA 0.322 56.257 55.803 0.221 0.000 0.945 141 Q CB -0.256 28.557 28.738 0.126 0.000 1.012 141 Q HN 1.364 nan 8.270 nan 0.000 0.515 142 G N -0.588 108.305 108.800 0.155 0.000 2.712 142 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 142 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 142 G C -0.699 174.160 174.900 -0.069 0.000 1.321 142 G CA -0.474 44.509 45.100 -0.194 0.000 0.813 142 G HN 0.103 nan 8.290 nan 0.000 0.599 143 T N 1.575 116.098 114.554 -0.052 0.000 2.879 143 T HA 0.652 5.002 4.350 0.000 0.000 0.290 143 T C 0.167 174.911 174.700 0.074 0.000 0.993 143 T CA -0.098 62.031 62.100 0.049 0.000 0.975 143 T CB 1.640 70.579 68.868 0.118 0.000 0.981 143 T HN 0.789 nan 8.240 nan 0.000 0.439 144 T N 3.051 117.639 114.554 0.056 0.000 2.743 144 T HA 0.464 4.814 4.350 0.000 0.000 0.293 144 T C -0.078 174.685 174.700 0.105 0.000 0.945 144 T CA -0.405 61.740 62.100 0.074 0.000 1.030 144 T CB 0.612 69.503 68.868 0.038 0.000 0.912 144 T HN 0.313 nan 8.240 nan 0.000 0.483 145 V N 4.563 124.579 119.914 0.170 0.000 2.378 145 V HA 0.391 4.511 4.120 0.000 0.000 0.288 145 V C 0.219 176.387 176.094 0.122 0.000 1.016 145 V CA -0.701 61.679 62.300 0.135 0.000 0.840 145 V CB 1.699 33.605 31.823 0.140 0.000 0.994 145 V HN 0.944 nan 8.190 nan 0.000 0.431 146 T N 4.696 119.295 114.554 0.074 0.000 2.770 146 T HA 0.496 4.846 4.350 0.000 0.000 0.283 146 T C -0.261 174.468 174.700 0.049 0.000 0.988 146 T CA -0.363 61.773 62.100 0.061 0.000 0.957 146 T CB 1.502 70.396 68.868 0.044 0.000 0.930 146 T HN 0.308 nan 8.240 nan 0.000 0.443 147 V N 3.447 123.393 119.914 0.053 0.000 2.311 147 V HA 0.625 4.745 4.120 0.000 0.000 0.275 147 V C 0.125 176.238 176.094 0.033 0.000 1.022 147 V CA -0.489 61.835 62.300 0.041 0.000 0.830 147 V CB 1.075 32.927 31.823 0.048 0.000 1.012 147 V HN 0.894 nan 8.190 nan 0.000 0.452 148 S N 3.870 119.585 115.700 0.024 0.000 2.547 148 S HA 0.823 5.293 4.470 0.000 0.000 0.281 148 S C 0.152 174.761 174.600 0.015 0.000 1.118 148 S CA 0.052 58.264 58.200 0.020 0.000 0.947 148 S CB 1.702 64.914 63.200 0.019 0.000 1.053 148 S HN 1.085 nan 8.310 nan 0.000 0.482 149 A N 0.000 122.828 122.820 0.013 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.043 52.037 0.010 0.000 0.836 149 A CB 0.000 19.006 19.000 0.009 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486