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 2gbk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTQ VRELVGGKTI TLEVEPSDTI ENVKAKIQDK EGIPPDQQRL DATA SEQUENCE IFAGKQLEDG RTLSDYNIQK ESTLHLVLRL RG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 Q N 5.206 124.909 119.800 -0.162 0.000 2.307 2 Q HA 0.778 5.120 4.340 0.004 0.000 0.262 2 Q C -1.423 174.339 176.000 -0.397 0.000 0.961 2 Q CA -0.632 55.013 55.803 -0.265 0.000 0.882 2 Q CB 1.405 29.981 28.738 -0.270 0.000 1.264 2 Q HN 0.686 nan 8.270 nan 0.000 0.446 3 I N -0.643 119.670 120.570 -0.428 0.000 3.002 3 I HA 0.652 4.824 4.170 0.004 0.000 0.310 3 I C -1.325 174.461 176.117 -0.552 0.000 1.087 3 I CA -1.160 59.870 61.300 -0.451 0.000 1.017 3 I CB 1.676 39.544 38.000 -0.219 0.000 1.226 3 I HN 0.358 nan 8.210 nan 0.000 0.443 4 F N 2.346 122.275 119.950 -0.035 0.000 2.522 4 F HA 0.732 5.261 4.527 0.003 0.000 0.324 4 F C -0.205 175.556 175.800 -0.065 0.000 1.077 4 F CA -0.946 57.028 58.000 -0.043 0.000 0.944 4 F CB 2.134 41.110 39.000 -0.041 0.000 1.175 4 F HN 0.118 nan 8.300 nan 0.000 0.468 5 V N 2.812 122.805 119.914 0.133 0.000 2.531 5 V HA 0.528 4.650 4.120 0.004 0.000 0.301 5 V C -0.536 175.559 176.094 0.003 0.000 1.034 5 V CA -1.109 61.207 62.300 0.027 0.000 0.865 5 V CB 1.889 33.723 31.823 0.018 0.000 0.995 5 V HN 0.690 nan 8.190 nan 0.000 0.424 6 K N 1.625 121.978 120.400 -0.077 0.000 2.443 6 K HA 0.692 5.014 4.320 0.004 0.000 0.251 6 K C -0.160 176.477 176.600 0.060 0.000 0.972 6 K CA -0.830 55.435 56.287 -0.036 0.000 0.833 6 K CB 2.503 34.951 32.500 -0.088 0.000 1.317 6 K HN 0.782 nan 8.250 nan 0.000 0.441 7 T N -1.485 113.129 114.554 0.100 0.000 2.788 7 T HA 0.358 4.711 4.350 0.004 0.000 0.280 7 T C 0.668 175.499 174.700 0.217 0.000 0.984 7 T CA -0.835 61.346 62.100 0.134 0.000 0.972 7 T CB 0.327 69.237 68.868 0.070 0.000 1.039 7 T HN 0.316 nan 8.240 nan 0.000 0.530 8 L N 1.171 122.467 121.223 0.121 0.000 2.467 8 L HA 0.137 4.480 4.340 0.004 0.000 0.270 8 L C 2.046 178.930 176.870 0.023 0.000 1.205 8 L CA -0.494 54.359 54.840 0.022 0.000 0.828 8 L CB 0.171 42.203 42.059 -0.045 0.000 1.101 8 L HN 0.886 nan 8.230 nan 0.000 0.479 9 T N -0.162 114.385 114.554 -0.013 0.000 2.684 9 T HA -0.259 4.093 4.350 0.004 0.000 0.267 9 T C 1.678 176.375 174.700 -0.006 0.000 1.036 9 T CA 1.666 63.768 62.100 0.002 0.000 1.148 9 T CB -0.145 68.715 68.868 -0.014 0.000 0.863 9 T HN 0.624 nan 8.240 nan 0.000 0.436 10 Q N 0.342 120.130 119.800 -0.020 0.000 2.135 10 Q HA -0.126 4.216 4.340 0.004 0.000 0.204 10 Q C 2.251 178.247 176.000 -0.006 0.000 0.981 10 Q CA 1.302 57.096 55.803 -0.016 0.000 0.856 10 Q CB -0.195 28.530 28.738 -0.023 0.000 0.902 10 Q HN 0.382 nan 8.270 nan 0.000 0.425 11 V N 0.498 120.411 119.914 -0.001 0.000 2.307 11 V HA -0.225 3.897 4.120 0.004 0.000 0.245 11 V C 2.306 178.405 176.094 0.009 0.000 1.045 11 V CA 1.984 64.287 62.300 0.006 0.000 1.024 11 V CB -0.538 31.293 31.823 0.013 0.000 0.651 11 V HN 0.337 nan 8.190 nan 0.000 0.449 12 R N -0.107 120.402 120.500 0.015 0.000 2.096 12 R HA -0.164 4.178 4.340 0.004 0.000 0.235 12 R C 2.258 178.562 176.300 0.007 0.000 1.127 12 R CA 1.555 57.663 56.100 0.014 0.000 0.968 12 R CB -0.255 30.058 30.300 0.022 0.000 0.861 12 R HN 0.622 nan 8.270 nan 0.000 0.440 13 E N 0.080 120.282 120.200 0.004 0.000 2.268 13 E HA -0.160 4.192 4.350 0.004 0.000 0.195 13 E C 1.548 178.148 176.600 -0.000 0.000 0.995 13 E CA 0.760 57.160 56.400 0.000 0.000 0.836 13 E CB 0.138 29.836 29.700 -0.003 0.000 0.763 13 E HN 0.136 nan 8.360 nan 0.000 0.491 14 L N -0.608 120.615 121.223 0.000 0.000 2.168 14 L HA -0.065 4.277 4.340 0.004 0.000 0.203 14 L C 2.067 178.937 176.870 0.001 0.000 1.078 14 L CA 0.939 55.779 54.840 0.000 0.000 0.780 14 L CB 0.182 42.240 42.059 -0.000 0.000 0.939 14 L HN 0.081 nan 8.230 nan 0.000 0.451 15 V N -4.789 115.127 119.914 0.003 0.000 3.432 15 V HA 0.729 4.851 4.120 0.004 0.000 0.298 15 V C 0.942 177.039 176.094 0.005 0.000 1.464 15 V CA 0.123 62.425 62.300 0.004 0.000 1.046 15 V CB -0.341 31.485 31.823 0.005 0.000 0.887 15 V HN 0.411 nan 8.190 nan 0.000 0.441 16 G N 0.209 109.012 108.800 0.005 0.000 2.593 16 G HA2 0.363 4.325 3.960 0.004 0.000 0.237 16 G HA3 0.363 4.325 3.960 0.004 0.000 0.237 16 G C 0.511 175.416 174.900 0.008 0.000 1.312 16 G CA -0.011 45.092 45.100 0.005 0.000 0.896 16 G HN 2.561 nan 8.290 nan 0.000 0.574 17 G N -1.941 106.862 108.800 0.006 0.000 2.357 17 G HA2 0.525 4.487 3.960 0.004 0.000 0.643 17 G HA3 0.525 4.487 3.960 0.004 0.000 0.643 17 G C -1.042 173.862 174.900 0.006 0.000 1.358 17 G CA 0.289 45.394 45.100 0.009 0.000 0.986 17 G HN 1.148 nan 8.290 nan 0.000 0.620 18 K N 0.017 120.422 120.400 0.008 0.000 2.267 18 K HA 0.753 5.076 4.320 0.004 0.000 0.246 18 K C 0.007 176.612 176.600 0.007 0.000 0.954 18 K CA -0.626 55.663 56.287 0.004 0.000 0.824 18 K CB 1.712 34.217 32.500 0.008 0.000 1.167 18 K HN 0.577 nan 8.250 nan 0.000 0.431 19 T N 2.528 117.080 114.554 -0.004 0.000 2.869 19 T HA 0.385 4.737 4.350 0.004 0.000 0.295 19 T C 0.664 175.398 174.700 0.056 0.000 0.987 19 T CA -0.526 61.579 62.100 0.008 0.000 1.109 19 T CB 0.098 68.932 68.868 -0.057 0.000 0.932 19 T HN 0.496 nan 8.240 nan 0.000 0.518 20 I N 0.278 120.899 120.570 0.085 0.000 2.460 20 I HA 0.668 4.841 4.170 0.004 0.000 0.298 20 I C 0.024 176.236 176.117 0.158 0.000 0.989 20 I CA -0.678 60.680 61.300 0.095 0.000 1.173 20 I CB 1.922 39.953 38.000 0.051 0.000 1.338 20 I HN 0.426 nan 8.210 nan 0.000 0.456 21 T N 7.136 121.771 114.554 0.135 0.000 2.771 21 T HA 0.609 4.961 4.350 0.004 0.000 0.281 21 T C -0.676 174.004 174.700 -0.033 0.000 0.982 21 T CA -0.510 61.628 62.100 0.064 0.000 0.978 21 T CB 0.497 69.426 68.868 0.102 0.000 0.930 21 T HN 0.546 nan 8.240 nan 0.000 0.447 22 L N 3.900 125.062 121.223 -0.101 0.000 2.329 22 L HA 0.585 4.928 4.340 0.004 0.000 0.279 22 L C -0.151 176.650 176.870 -0.116 0.000 1.014 22 L CA -1.134 53.654 54.840 -0.085 0.000 0.814 22 L CB 1.917 43.933 42.059 -0.071 0.000 1.257 22 L HN 0.521 nan 8.230 nan 0.000 0.424 23 E N 2.374 122.525 120.200 -0.081 0.000 2.152 23 E HA 0.423 4.775 4.350 0.004 0.000 0.285 23 E C -0.608 175.951 176.600 -0.069 0.000 1.043 23 E CA -0.081 56.271 56.400 -0.079 0.000 0.839 23 E CB 1.334 31.001 29.700 -0.056 0.000 1.069 23 E HN 0.368 nan 8.360 nan 0.000 0.399 24 V N 0.069 119.936 119.914 -0.078 0.000 3.156 24 V HA 0.731 4.853 4.120 0.004 0.000 0.310 24 V C -0.537 175.521 176.094 -0.061 0.000 1.234 24 V CA -1.078 61.183 62.300 -0.066 0.000 1.065 24 V CB 2.308 34.086 31.823 -0.074 0.000 1.088 24 V HN 0.353 nan 8.190 nan 0.000 0.451 25 E N 0.757 120.927 120.200 -0.050 0.000 2.277 25 E HA 0.594 4.946 4.350 0.004 0.000 0.266 25 E C -2.352 174.221 176.600 -0.046 0.000 0.901 25 E CA -2.116 54.257 56.400 -0.045 0.000 0.782 25 E CB 2.180 31.859 29.700 -0.034 0.000 1.228 25 E HN 0.503 nan 8.360 nan 0.000 0.424 26 P HA -0.163 nan 4.420 nan 0.000 0.221 26 P C 0.621 177.901 177.300 -0.035 0.000 1.145 26 P CA 1.190 64.264 63.100 -0.043 0.000 0.795 26 P CB 0.236 31.914 31.700 -0.037 0.000 0.775 27 S N -2.917 112.765 115.700 -0.030 0.000 2.593 27 S HA 0.042 4.514 4.470 0.004 0.000 0.217 27 S C 0.611 175.198 174.600 -0.021 0.000 0.966 27 S CA -0.222 57.963 58.200 -0.025 0.000 0.914 27 S CB -0.736 62.451 63.200 -0.022 0.000 0.776 27 S HN -0.004 nan 8.310 nan 0.000 0.523 28 D N 3.771 124.157 120.400 -0.023 0.000 2.382 28 D HA 0.244 4.886 4.640 0.004 0.000 0.245 28 D C 0.746 177.041 176.300 -0.008 0.000 1.120 28 D CA 0.434 54.423 54.000 -0.018 0.000 0.890 28 D CB 1.368 42.153 40.800 -0.025 0.000 1.201 28 D HN 0.475 nan 8.370 nan 0.000 0.433 29 T N -0.938 113.616 114.554 -0.000 0.000 2.816 29 T HA 0.175 4.527 4.350 0.004 0.000 0.282 29 T C 1.697 176.410 174.700 0.023 0.000 0.993 29 T CA -0.826 61.284 62.100 0.016 0.000 0.994 29 T CB 0.750 69.627 68.868 0.015 0.000 1.025 29 T HN 0.121 nan 8.240 nan 0.000 0.529 30 I N 0.473 121.072 120.570 0.048 0.000 2.394 30 I HA -0.073 4.099 4.170 0.004 0.000 0.251 30 I C 2.620 178.749 176.117 0.019 0.000 1.136 30 I CA 1.158 62.481 61.300 0.037 0.000 1.425 30 I CB -1.393 36.646 38.000 0.064 0.000 1.079 30 I HN 0.876 nan 8.210 nan 0.000 0.425 31 E N 1.840 122.053 120.200 0.022 0.000 2.058 31 E HA -0.250 4.103 4.350 0.004 0.000 0.194 31 E C 1.743 178.345 176.600 0.005 0.000 0.997 31 E CA 1.712 58.120 56.400 0.013 0.000 0.801 31 E CB -0.167 29.541 29.700 0.013 0.000 0.746 31 E HN 0.611 nan 8.360 nan 0.000 0.450 32 N N -0.247 118.454 118.700 0.002 0.000 2.104 32 N HA -0.153 4.589 4.740 0.004 0.000 0.190 32 N C 2.032 177.536 175.510 -0.009 0.000 1.024 32 N CA 1.397 54.445 53.050 -0.005 0.000 0.853 32 N CB 0.028 38.510 38.487 -0.008 0.000 1.008 32 N HN -0.008 nan 8.380 nan 0.000 0.424 33 V N 1.493 121.401 119.914 -0.011 0.000 2.358 33 V HA -0.195 3.927 4.120 0.004 0.000 0.246 33 V C 2.041 178.128 176.094 -0.012 0.000 1.047 33 V CA 1.561 63.850 62.300 -0.018 0.000 1.035 33 V CB -0.377 31.431 31.823 -0.025 0.000 0.658 33 V HN 0.264 nan 8.190 nan 0.000 0.452 34 K N 0.321 120.718 120.400 -0.005 0.000 2.097 34 K HA -0.126 4.196 4.320 0.004 0.000 0.206 34 K C 2.310 178.909 176.600 -0.001 0.000 1.049 34 K CA 1.422 57.709 56.287 -0.001 0.000 0.933 34 K CB -0.410 32.091 32.500 0.003 0.000 0.717 34 K HN 0.474 nan 8.250 nan 0.000 0.442 35 A N 1.950 124.769 122.820 -0.002 0.000 1.902 35 A HA -0.214 4.109 4.320 0.004 0.000 0.217 35 A C 1.883 179.464 177.584 -0.005 0.000 1.181 35 A CA 1.591 53.627 52.037 -0.002 0.000 0.623 35 A CB -0.294 18.705 19.000 -0.003 0.000 0.818 35 A HN 0.203 nan 8.150 nan 0.000 0.443 36 K N -0.495 119.900 120.400 -0.008 0.000 2.097 36 K HA -0.014 4.309 4.320 0.004 0.000 0.206 36 K C 1.760 178.356 176.600 -0.007 0.000 1.049 36 K CA 1.406 57.687 56.287 -0.010 0.000 0.933 36 K CB -0.339 32.151 32.500 -0.018 0.000 0.717 36 K HN 0.528 nan 8.250 nan 0.000 0.442 37 I N 1.212 121.778 120.570 -0.005 0.000 2.286 37 I HA -0.307 3.866 4.170 0.004 0.000 0.248 37 I C 2.771 178.889 176.117 0.002 0.000 1.115 37 I CA 1.226 62.526 61.300 -0.000 0.000 1.392 37 I CB -0.200 37.800 38.000 0.001 0.000 1.065 37 I HN 0.296 nan 8.210 nan 0.000 0.418 38 Q N 0.757 120.558 119.800 0.001 0.000 2.124 38 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 38 Q C 1.658 177.660 176.000 0.002 0.000 0.977 38 Q CA 1.668 57.473 55.803 0.002 0.000 0.850 38 Q CB 0.101 28.840 28.738 0.002 0.000 0.901 38 Q HN 0.434 nan 8.270 nan 0.000 0.429 39 D N 0.256 120.656 120.400 0.000 0.000 2.117 39 D HA -0.129 4.513 4.640 0.004 0.000 0.197 39 D C 1.610 177.911 176.300 0.001 0.000 0.987 39 D CA 1.226 55.226 54.000 -0.000 0.000 0.829 39 D CB 0.090 40.888 40.800 -0.003 0.000 0.961 39 D HN 0.251 nan 8.370 nan 0.000 0.460 40 K N -0.074 120.327 120.400 0.002 0.000 2.098 40 K HA 0.012 4.334 4.320 0.004 0.000 0.203 40 K C 1.540 178.144 176.600 0.007 0.000 1.051 40 K CA 0.697 56.987 56.287 0.005 0.000 0.957 40 K CB 0.385 32.888 32.500 0.006 0.000 0.738 40 K HN -0.021 nan 8.250 nan 0.000 0.447 41 E N -1.092 119.112 120.200 0.007 0.000 2.511 41 E HA 0.086 4.439 4.350 0.004 0.000 0.209 41 E C 0.778 177.382 176.600 0.007 0.000 0.986 41 E CA 0.463 56.868 56.400 0.009 0.000 0.974 41 E CB 1.485 31.191 29.700 0.011 0.000 1.030 41 E HN 0.434 nan 8.360 nan 0.000 0.490 42 G N 2.209 111.013 108.800 0.006 0.000 2.162 42 G HA2 -0.292 3.671 3.960 0.004 0.000 0.260 42 G HA3 -0.292 3.671 3.960 0.004 0.000 0.260 42 G C 0.370 175.273 174.900 0.006 0.000 0.976 42 G CA 0.329 45.432 45.100 0.005 0.000 0.655 42 G HN 0.261 nan 8.290 nan 0.000 0.533 43 I N 2.061 122.635 120.570 0.007 0.000 2.396 43 I HA 0.242 4.414 4.170 0.004 0.000 0.289 43 I C -1.799 174.322 176.117 0.007 0.000 1.056 43 I CA -2.160 59.145 61.300 0.007 0.000 1.365 43 I CB 0.986 38.992 38.000 0.009 0.000 1.407 43 I HN -0.139 nan 8.210 nan 0.000 0.509 44 P HA 0.041 nan 4.420 nan 0.000 0.264 44 P C -2.014 175.290 177.300 0.006 0.000 1.193 44 P CA -0.932 62.172 63.100 0.006 0.000 0.763 44 P CB 0.092 31.796 31.700 0.006 0.000 0.810 45 P HA -0.225 nan 4.420 nan 0.000 0.216 45 P C 0.750 178.054 177.300 0.008 0.000 1.154 45 P CA 1.600 64.704 63.100 0.007 0.000 0.865 45 P CB -0.057 31.647 31.700 0.006 0.000 0.789 46 D N -1.342 119.062 120.400 0.008 0.000 2.218 46 D HA -0.128 4.514 4.640 0.004 0.000 0.204 46 D C 1.719 178.024 176.300 0.008 0.000 0.976 46 D CA 0.990 54.995 54.000 0.008 0.000 0.853 46 D CB -0.435 40.370 40.800 0.007 0.000 0.939 46 D HN 0.238 nan 8.370 nan 0.000 0.481 47 Q N 0.005 119.810 119.800 0.008 0.000 2.319 47 Q HA 0.136 4.479 4.340 0.004 0.000 0.202 47 Q C 0.115 176.121 176.000 0.010 0.000 0.896 47 Q CA 0.161 55.969 55.803 0.009 0.000 0.942 47 Q CB 0.465 29.208 28.738 0.008 0.000 1.083 47 Q HN 0.467 nan 8.270 nan 0.000 0.510 48 Q N 0.944 120.750 119.800 0.010 0.000 2.241 48 Q HA 0.388 4.730 4.340 0.004 0.000 0.254 48 Q C -0.345 175.662 176.000 0.011 0.000 0.917 48 Q CA -0.324 55.486 55.803 0.011 0.000 0.919 48 Q CB 1.285 30.029 28.738 0.010 0.000 1.237 48 Q HN -0.193 nan 8.270 nan 0.000 0.434 49 R N 2.533 123.041 120.500 0.014 0.000 2.502 49 R HA 0.474 4.816 4.340 0.004 0.000 0.300 49 R C -1.100 175.209 176.300 0.016 0.000 0.984 49 R CA -0.524 55.583 56.100 0.012 0.000 0.882 49 R CB 1.131 31.437 30.300 0.011 0.000 1.180 49 R HN 0.601 nan 8.270 nan 0.000 0.444 50 L N 3.940 125.165 121.223 0.004 0.000 2.309 50 L HA 0.608 4.950 4.340 0.004 0.000 0.282 50 L C 0.193 177.064 176.870 0.001 0.000 1.036 50 L CA -0.762 54.082 54.840 0.007 0.000 0.806 50 L CB 1.622 43.671 42.059 -0.016 0.000 1.220 50 L HN 0.492 nan 8.230 nan 0.000 0.429 51 I N 2.449 123.051 120.570 0.053 0.000 2.582 51 I HA 0.494 4.666 4.170 0.004 0.000 0.292 51 I C -1.783 174.432 176.117 0.164 0.000 1.066 51 I CA -0.501 60.837 61.300 0.063 0.000 1.053 51 I CB 2.104 40.137 38.000 0.055 0.000 1.241 51 I HN 0.470 nan 8.210 nan 0.000 0.421 52 F N 7.491 127.403 119.950 -0.063 0.000 2.557 52 F HA 0.659 5.188 4.527 0.002 0.000 0.316 52 F C 0.463 176.258 175.800 -0.008 0.000 1.141 52 F CA -0.027 57.957 58.000 -0.027 0.000 0.922 52 F CB 1.820 40.773 39.000 -0.079 0.000 1.194 52 F HN 0.743 nan 8.300 nan 0.000 0.443 53 A N 3.883 126.321 122.820 -0.636 0.000 2.791 53 A HA 0.142 4.464 4.320 0.004 0.000 0.292 53 A C 1.619 179.091 177.584 -0.187 0.000 1.487 53 A CA 1.462 53.218 52.037 -0.469 0.000 0.760 53 A CB -2.208 16.453 19.000 -0.564 0.000 1.031 53 A HN 2.738 nan 8.150 nan 0.000 0.503 54 G N -1.680 107.048 108.800 -0.120 0.000 2.168 54 G HA2 -0.306 3.656 3.960 0.004 0.000 0.263 54 G HA3 -0.306 3.656 3.960 0.004 0.000 0.263 54 G C 0.058 174.937 174.900 -0.037 0.000 0.977 54 G CA 1.503 46.562 45.100 -0.069 0.000 0.659 54 G HN 1.649 nan 8.290 nan 0.000 0.533 55 K N 0.439 120.823 120.400 -0.026 0.000 2.292 55 K HA 0.471 4.793 4.320 0.004 0.000 0.257 55 K C 0.232 176.812 176.600 -0.033 0.000 0.940 55 K CA -0.727 55.557 56.287 -0.005 0.000 0.811 55 K CB 0.875 33.397 32.500 0.036 0.000 1.120 55 K HN 0.200 nan 8.250 nan 0.000 0.428 56 Q N 4.940 124.726 119.800 -0.022 0.000 2.297 56 Q HA 0.140 4.482 4.340 0.004 0.000 0.267 56 Q C -0.804 175.144 176.000 -0.088 0.000 1.006 56 Q CA -0.225 55.555 55.803 -0.037 0.000 0.896 56 Q CB 0.604 29.340 28.738 -0.005 0.000 1.186 56 Q HN 0.560 nan 8.270 nan 0.000 0.392 57 L N 3.539 124.661 121.223 -0.168 0.000 2.350 57 L HA 0.335 4.678 4.340 0.004 0.000 0.275 57 L C 0.062 176.927 176.870 -0.009 0.000 1.099 57 L CA -0.374 54.286 54.840 -0.300 0.000 0.808 57 L CB 1.028 42.828 42.059 -0.432 0.000 1.149 57 L HN 0.619 nan 8.230 nan 0.000 0.442 58 E N 0.976 121.287 120.200 0.185 0.000 2.231 58 E HA 0.074 4.426 4.350 0.004 0.000 0.277 58 E C -0.281 176.405 176.600 0.144 0.000 0.999 58 E CA -0.695 55.803 56.400 0.163 0.000 0.827 58 E CB 1.558 31.368 29.700 0.183 0.000 1.101 58 E HN 0.481 nan 8.360 nan 0.000 0.393 59 D N 2.282 122.731 120.400 0.082 0.000 2.149 59 D HA -0.121 4.522 4.640 0.004 0.000 0.198 59 D C 1.834 178.169 176.300 0.059 0.000 0.990 59 D CA 1.273 55.309 54.000 0.060 0.000 0.839 59 D CB -0.179 40.643 40.800 0.037 0.000 0.948 59 D HN 0.690 nan 8.370 nan 0.000 0.460 60 G N -0.135 108.698 108.800 0.055 0.000 2.511 60 G HA2 -0.117 3.845 3.960 0.004 0.000 0.217 60 G HA3 -0.117 3.845 3.960 0.004 0.000 0.217 60 G C 0.851 175.766 174.900 0.026 0.000 1.133 60 G CA -0.010 45.110 45.100 0.033 0.000 0.792 60 G HN 0.166 nan 8.290 nan 0.000 0.539 61 R N 0.384 120.913 120.500 0.048 0.000 2.528 61 R HA 0.439 4.781 4.340 0.004 0.000 0.271 61 R C 0.483 176.801 176.300 0.029 0.000 1.056 61 R CA -0.047 56.048 56.100 -0.008 0.000 1.117 61 R CB 0.638 30.866 30.300 -0.119 0.000 1.085 61 R HN 0.220 nan 8.270 nan 0.000 0.530 62 T N -1.761 112.776 114.554 -0.029 0.000 2.881 62 T HA 0.225 4.577 4.350 0.004 0.000 0.278 62 T C 1.581 176.302 174.700 0.035 0.000 0.982 62 T CA -0.827 61.272 62.100 -0.002 0.000 0.989 62 T CB 0.685 69.535 68.868 -0.030 0.000 1.058 62 T HN 0.442 nan 8.240 nan 0.000 0.529 63 L N 1.122 122.359 121.223 0.023 0.000 2.083 63 L HA -0.090 4.252 4.340 0.004 0.000 0.209 63 L C 3.156 180.019 176.870 -0.012 0.000 1.083 63 L CA 1.679 56.525 54.840 0.010 0.000 0.752 63 L CB -0.765 41.261 42.059 -0.056 0.000 0.899 63 L HN 0.952 nan 8.230 nan 0.000 0.433 64 S N -1.326 114.355 115.700 -0.031 0.000 2.423 64 S HA -0.169 4.303 4.470 0.004 0.000 0.231 64 S C 1.501 176.073 174.600 -0.047 0.000 1.014 64 S CA 1.062 59.241 58.200 -0.035 0.000 0.965 64 S CB -0.368 62.811 63.200 -0.035 0.000 0.785 64 S HN 0.362 nan 8.310 nan 0.000 0.495 65 D N 0.873 121.215 120.400 -0.096 0.000 2.178 65 D HA -0.055 4.587 4.640 0.004 0.000 0.201 65 D C 0.883 177.044 176.300 -0.231 0.000 0.980 65 D CA 1.133 55.012 54.000 -0.202 0.000 0.842 65 D CB -0.336 40.261 40.800 -0.338 0.000 0.948 65 D HN 0.575 nan 8.370 nan 0.000 0.472 66 Y N 0.222 120.516 120.300 -0.010 0.000 2.461 66 Y HA 0.123 4.674 4.550 0.002 0.000 0.277 66 Y C 0.162 176.091 175.900 0.048 0.000 1.182 66 Y CA -0.172 57.947 58.100 0.032 0.000 1.276 66 Y CB -0.705 37.761 38.460 0.009 0.000 1.087 66 Y HN -0.053 nan 8.280 nan 0.000 0.519 67 N N -0.204 118.561 118.700 0.108 0.000 2.747 67 N HA -0.221 4.521 4.740 0.004 0.000 0.249 67 N C -0.872 174.643 175.510 0.009 0.000 1.107 67 N CA 0.223 53.327 53.050 0.090 0.000 0.707 67 N CB -1.718 36.869 38.487 0.167 0.000 1.054 67 N HN 0.254 nan 8.380 nan 0.000 0.555 68 I N 1.268 121.726 120.570 -0.188 0.000 2.396 68 I HA 0.076 4.248 4.170 0.004 0.000 0.289 68 I C 0.796 176.803 176.117 -0.183 0.000 1.056 68 I CA 0.281 61.321 61.300 -0.432 0.000 1.365 68 I CB 0.705 38.372 38.000 -0.556 0.000 1.407 68 I HN 0.173 nan 8.210 nan 0.000 0.509 69 Q N 4.721 124.455 119.800 -0.109 0.000 2.486 69 Q HA 0.386 4.728 4.340 0.004 0.000 0.274 69 Q C -0.441 175.529 176.000 -0.049 0.000 1.076 69 Q CA -1.226 54.550 55.803 -0.044 0.000 0.872 69 Q CB 1.539 30.285 28.738 0.014 0.000 1.383 69 Q HN 0.380 nan 8.270 nan 0.000 0.478 70 K N 1.144 121.522 120.400 -0.038 0.000 2.530 70 K HA -0.185 4.137 4.320 0.004 0.000 0.280 70 K C -0.550 176.036 176.600 -0.023 0.000 1.004 70 K CA 0.891 57.148 56.287 -0.049 0.000 1.071 70 K CB 0.077 32.560 32.500 -0.028 0.000 0.876 70 K HN 0.589 nan 8.250 nan 0.000 0.487 71 E N 0.861 121.009 120.200 -0.087 0.000 2.722 71 E HA -0.225 4.127 4.350 0.004 0.000 0.265 71 E C -0.849 175.845 176.600 0.156 0.000 1.081 71 E CA 0.577 56.977 56.400 0.000 0.000 0.781 71 E CB -1.104 28.699 29.700 0.171 0.000 1.372 71 E HN 0.596 nan 8.360 nan 0.000 0.423 72 S N 0.200 115.945 115.700 0.074 0.000 2.585 72 S HA 0.244 4.716 4.470 0.004 0.000 0.273 72 S C 0.308 175.034 174.600 0.210 0.000 1.339 72 S CA -0.089 58.213 58.200 0.170 0.000 1.028 72 S CB 1.454 64.695 63.200 0.067 0.000 0.906 72 S HN 0.130 nan 8.310 nan 0.000 0.528 73 T N 3.236 117.957 114.554 0.279 0.000 2.770 73 T HA 0.481 4.834 4.350 0.004 0.000 0.283 73 T C -0.697 174.105 174.700 0.171 0.000 0.988 73 T CA -0.477 61.731 62.100 0.180 0.000 0.957 73 T CB 0.343 69.256 68.868 0.076 0.000 0.930 73 T HN 0.164 nan 8.240 nan 0.000 0.443 74 L N 3.629 124.891 121.223 0.065 0.000 2.344 74 L HA 0.463 4.805 4.340 0.004 0.000 0.272 74 L C 0.451 177.253 176.870 -0.112 0.000 1.035 74 L CA -0.572 54.312 54.840 0.074 0.000 0.807 74 L CB 0.852 42.935 42.059 0.040 0.000 1.237 74 L HN 0.576 nan 8.230 nan 0.000 0.442 75 H N 2.372 121.492 119.070 0.084 0.000 2.457 75 H HA 0.491 5.049 4.556 0.004 0.000 0.335 75 H C -1.072 174.274 175.328 0.030 0.000 1.115 75 H CA -0.749 55.328 56.048 0.048 0.000 1.219 75 H CB 2.464 32.244 29.762 0.029 0.000 1.471 75 H HN 0.278 nan 8.280 nan 0.000 0.491 76 L N 4.542 125.843 121.223 0.131 0.000 2.322 76 L HA 0.407 4.749 4.340 0.004 0.000 0.281 76 L C -0.559 176.352 176.870 0.069 0.000 1.014 76 L CA -0.615 54.270 54.840 0.075 0.000 0.815 76 L CB 1.100 43.187 42.059 0.046 0.000 1.247 76 L HN 0.444 nan 8.230 nan 0.000 0.421 77 V N 2.518 122.461 119.914 0.047 0.000 3.158 77 V HA 0.646 4.768 4.120 0.004 0.000 0.311 77 V C -0.663 175.444 176.094 0.022 0.000 1.181 77 V CA -1.083 61.237 62.300 0.032 0.000 1.054 77 V CB 1.882 33.720 31.823 0.024 0.000 1.085 77 V HN 0.670 nan 8.190 nan 0.000 0.446 78 L N 1.602 122.835 121.223 0.016 0.000 2.325 78 L HA 0.747 5.089 4.340 0.004 0.000 0.279 78 L C -0.082 176.794 176.870 0.010 0.000 1.054 78 L CA -0.594 54.254 54.840 0.013 0.000 0.804 78 L CB 1.575 43.640 42.059 0.011 0.000 1.200 78 L HN 0.798 nan 8.230 nan 0.000 0.436 79 R N 3.534 124.040 120.500 0.009 0.000 2.407 79 R HA 0.431 4.774 4.340 0.004 0.000 0.298 79 R C -1.484 174.820 176.300 0.007 0.000 1.166 79 R CA -0.331 55.774 56.100 0.008 0.000 1.006 79 R CB 0.191 30.497 30.300 0.009 0.000 1.145 79 R HN 0.531 nan 8.270 nan 0.000 0.538 80 L N 5.235 126.461 121.223 0.006 0.000 2.410 80 L HA 0.291 4.633 4.340 0.004 0.000 0.273 80 L C 1.716 178.589 176.870 0.005 0.000 1.144 80 L CA -0.132 54.711 54.840 0.006 0.000 0.863 80 L CB 0.986 43.047 42.059 0.005 0.000 1.140 80 L HN 0.684 nan 8.230 nan 0.000 0.463 81 R N 3.461 123.965 120.500 0.005 0.000 2.115 81 R HA 0.023 4.365 4.340 0.004 0.000 0.230 81 R C 0.909 177.212 176.300 0.004 0.000 1.111 81 R CA 0.892 56.995 56.100 0.005 0.000 0.976 81 R CB -0.025 30.278 30.300 0.005 0.000 0.870 81 R HN 0.894 nan 8.270 nan 0.000 0.445 82 G N 0.000 108.802 108.800 0.004 0.000 5.446 82 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 82 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 82 G CA 0.000 45.102 45.100 0.004 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925