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 3dvn_1_V DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 4.341 124.037 119.800 -0.174 0.000 2.282 2 Q HA 0.870 5.210 4.340 -0.000 0.000 0.260 2 Q C -0.705 175.019 176.000 -0.461 0.000 0.964 2 Q CA -0.911 54.733 55.803 -0.267 0.000 0.880 2 Q CB 2.812 31.398 28.738 -0.253 0.000 1.286 2 Q HN 0.821 nan 8.270 nan 0.000 0.445 3 I N -2.044 118.258 120.570 -0.448 0.000 2.797 3 I HA 0.632 4.802 4.170 -0.000 0.000 0.307 3 I C -1.142 174.658 176.117 -0.528 0.000 1.033 3 I CA -1.165 59.827 61.300 -0.514 0.000 1.071 3 I CB 1.432 39.289 38.000 -0.238 0.000 1.255 3 I HN 0.371 nan 8.210 nan 0.000 0.445 4 F N 3.276 123.219 119.950 -0.011 0.000 2.436 4 F HA 0.644 5.171 4.527 -0.000 0.000 0.340 4 F C -0.196 175.588 175.800 -0.027 0.000 1.113 4 F CA -1.133 56.858 58.000 -0.015 0.000 1.022 4 F CB 2.033 41.026 39.000 -0.012 0.000 1.128 4 F HN 0.115 nan 8.300 nan 0.000 0.466 5 V N 3.735 123.743 119.914 0.156 0.000 2.378 5 V HA 0.281 4.401 4.120 -0.000 0.000 0.288 5 V C -0.315 175.826 176.094 0.078 0.000 1.016 5 V CA -1.120 61.226 62.300 0.077 0.000 0.840 5 V CB 1.458 33.310 31.823 0.048 0.000 0.994 5 V HN 0.647 nan 8.190 nan 0.000 0.431 6 K N 3.676 124.112 120.400 0.060 0.000 2.234 6 K HA 0.449 4.769 4.320 -0.000 0.000 0.277 6 K C 0.663 177.325 176.600 0.103 0.000 1.038 6 K CA -0.343 55.995 56.287 0.084 0.000 0.888 6 K CB 1.600 34.169 32.500 0.114 0.000 1.091 6 K HN 0.860 nan 8.250 nan 0.000 0.467 7 T N -0.259 114.338 114.554 0.072 0.000 3.051 7 T HA 0.069 4.419 4.350 -0.000 0.000 0.356 7 T C 0.991 175.724 174.700 0.055 0.000 1.204 7 T CA -0.541 61.594 62.100 0.059 0.000 0.990 7 T CB 0.235 69.127 68.868 0.040 0.000 1.628 7 T HN 0.333 nan 8.240 nan 0.000 0.550 8 L N 0.631 121.874 121.223 0.035 0.000 2.515 8 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 8 L C 2.295 179.175 176.870 0.016 0.000 1.079 8 L CA 1.338 56.191 54.840 0.022 0.000 0.857 8 L CB -0.878 41.188 42.059 0.012 0.000 1.050 8 L HN 0.972 nan 8.230 nan 0.000 0.476 9 T N -3.036 111.528 114.554 0.017 0.000 3.400 9 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 9 T C 1.521 176.228 174.700 0.012 0.000 1.153 9 T CA 0.403 62.510 62.100 0.012 0.000 1.012 9 T CB -0.903 67.972 68.868 0.011 0.000 0.994 9 T HN 0.532 nan 8.240 nan 0.000 0.555 10 G N 1.319 110.129 108.800 0.016 0.000 2.228 10 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 10 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 10 G C 0.094 175.001 174.900 0.011 0.000 0.976 10 G CA 0.546 45.654 45.100 0.013 0.000 0.636 10 G HN 0.808 nan 8.290 nan 0.000 0.542 11 K N 1.467 121.876 120.400 0.015 0.000 2.368 11 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 11 K C -0.103 176.512 176.600 0.025 0.000 1.035 11 K CA 0.242 56.538 56.287 0.015 0.000 0.973 11 K CB 0.194 32.705 32.500 0.018 0.000 0.957 11 K HN 0.120 nan 8.250 nan 0.000 0.474 12 T N 5.074 119.638 114.554 0.018 0.000 2.837 12 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 12 T C 0.053 174.796 174.700 0.072 0.000 0.984 12 T CA -0.507 61.616 62.100 0.038 0.000 1.049 12 T CB 0.602 69.460 68.868 -0.016 0.000 0.947 12 T HN 0.433 nan 8.240 nan 0.000 0.472 13 I N 2.848 123.480 120.570 0.103 0.000 2.339 13 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 13 I C 0.401 176.606 176.117 0.148 0.000 0.994 13 I CA -0.576 60.783 61.300 0.097 0.000 1.191 13 I CB 1.546 39.583 38.000 0.062 0.000 1.343 13 I HN 0.546 nan 8.210 nan 0.000 0.458 14 T N 7.407 122.048 114.554 0.144 0.000 2.771 14 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 14 T C -0.198 174.515 174.700 0.022 0.000 0.954 14 T CA -0.400 61.779 62.100 0.131 0.000 1.045 14 T CB 0.596 69.565 68.868 0.170 0.000 0.917 14 T HN 0.278 nan 8.240 nan 0.000 0.484 15 L N 2.731 123.924 121.223 -0.050 0.000 2.385 15 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 15 L C 0.149 176.966 176.870 -0.088 0.000 0.990 15 L CA -1.001 53.806 54.840 -0.056 0.000 0.821 15 L CB 2.048 44.077 42.059 -0.051 0.000 1.279 15 L HN 0.490 nan 8.230 nan 0.000 0.412 16 E N 3.655 123.820 120.200 -0.060 0.000 2.152 16 E HA 0.399 4.749 4.350 -0.000 0.000 0.285 16 E C -0.486 176.080 176.600 -0.057 0.000 1.043 16 E CA -0.108 56.256 56.400 -0.061 0.000 0.839 16 E CB 2.121 31.797 29.700 -0.040 0.000 1.069 16 E HN 0.417 nan 8.360 nan 0.000 0.399 17 V N -0.078 119.795 119.914 -0.068 0.000 3.119 17 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 17 V C -0.373 175.689 176.094 -0.054 0.000 1.259 17 V CA -0.994 61.270 62.300 -0.060 0.000 1.067 17 V CB 2.493 34.273 31.823 -0.072 0.000 1.123 17 V HN 0.369 nan 8.190 nan 0.000 0.463 18 E N 0.155 120.327 120.200 -0.048 0.000 2.317 18 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 18 E C -2.449 174.124 176.600 -0.045 0.000 0.885 18 E CA -1.885 54.489 56.400 -0.043 0.000 0.760 18 E CB 2.307 31.987 29.700 -0.033 0.000 1.227 18 E HN 0.457 nan 8.360 nan 0.000 0.434 19 P HA -0.128 nan 4.420 nan 0.000 0.219 19 P C 1.035 178.312 177.300 -0.039 0.000 1.146 19 P CA 1.223 64.295 63.100 -0.046 0.000 0.808 19 P CB 0.258 31.932 31.700 -0.042 0.000 0.779 20 S N -2.687 112.993 115.700 -0.033 0.000 2.603 20 S HA 0.028 4.498 4.470 -0.000 0.000 0.220 20 S C 0.697 175.283 174.600 -0.024 0.000 0.967 20 S CA -0.132 58.051 58.200 -0.028 0.000 0.920 20 S CB -0.771 62.414 63.200 -0.025 0.000 0.773 20 S HN 0.026 nan 8.310 nan 0.000 0.529 21 D N 3.622 124.007 120.400 -0.025 0.000 2.414 21 D HA 0.220 4.860 4.640 -0.000 0.000 0.242 21 D C 0.705 176.997 176.300 -0.013 0.000 1.129 21 D CA 0.514 54.502 54.000 -0.020 0.000 0.885 21 D CB 1.432 42.217 40.800 -0.025 0.000 1.198 21 D HN 0.475 nan 8.370 nan 0.000 0.437 22 T N -0.977 113.574 114.554 -0.005 0.000 2.847 22 T HA 0.220 4.570 4.350 -0.000 0.000 0.279 22 T C 1.811 176.521 174.700 0.016 0.000 0.984 22 T CA -0.874 61.232 62.100 0.009 0.000 0.988 22 T CB 0.823 69.697 68.868 0.010 0.000 1.040 22 T HN 0.120 nan 8.240 nan 0.000 0.528 23 I N 1.005 121.599 120.570 0.039 0.000 2.286 23 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 23 I C 3.184 179.311 176.117 0.017 0.000 1.115 23 I CA 1.965 63.285 61.300 0.033 0.000 1.392 23 I CB -2.288 35.748 38.000 0.059 0.000 1.065 23 I HN 1.003 nan 8.210 nan 0.000 0.418 24 E N 1.467 121.679 120.200 0.019 0.000 2.097 24 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 24 E C 1.902 178.505 176.600 0.005 0.000 1.000 24 E CA 2.054 58.461 56.400 0.012 0.000 0.804 24 E CB -1.492 28.215 29.700 0.011 0.000 0.740 24 E HN 0.697 nan 8.360 nan 0.000 0.454 25 N N -0.459 118.242 118.700 0.002 0.000 2.244 25 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 25 N C 1.950 177.456 175.510 -0.007 0.000 1.016 25 N CA 1.244 54.292 53.050 -0.004 0.000 0.866 25 N CB 0.056 38.539 38.487 -0.008 0.000 0.980 25 N HN 0.317 nan 8.380 nan 0.000 0.430 26 V N 1.456 121.365 119.914 -0.008 0.000 2.358 26 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 26 V C 1.948 178.038 176.094 -0.006 0.000 1.047 26 V CA 1.514 63.806 62.300 -0.013 0.000 1.035 26 V CB -0.369 31.442 31.823 -0.019 0.000 0.658 26 V HN 0.275 nan 8.190 nan 0.000 0.452 27 K N 0.601 121.000 120.400 -0.001 0.000 2.147 27 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 27 K C 2.314 178.916 176.600 0.003 0.000 1.049 27 K CA 1.386 57.675 56.287 0.003 0.000 0.936 27 K CB -0.393 32.110 32.500 0.006 0.000 0.722 27 K HN 0.472 nan 8.250 nan 0.000 0.446 28 A N 2.002 124.822 122.820 0.001 0.000 1.902 28 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 28 A C 1.918 179.502 177.584 -0.000 0.000 1.181 28 A CA 1.497 53.534 52.037 0.001 0.000 0.623 28 A CB -0.248 18.752 19.000 -0.001 0.000 0.818 28 A HN 0.183 nan 8.150 nan 0.000 0.443 29 K N -0.555 119.843 120.400 -0.003 0.000 2.148 29 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 29 K C 1.657 178.258 176.600 0.001 0.000 1.050 29 K CA 1.231 57.516 56.287 -0.003 0.000 0.942 29 K CB -0.251 32.244 32.500 -0.009 0.000 0.724 29 K HN 0.539 nan 8.250 nan 0.000 0.446 30 I N 0.882 121.454 120.570 0.003 0.000 2.439 30 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 30 I C 2.683 178.805 176.117 0.008 0.000 1.139 30 I CA 1.004 62.309 61.300 0.008 0.000 1.438 30 I CB -0.143 37.863 38.000 0.010 0.000 1.085 30 I HN 0.256 nan 8.210 nan 0.000 0.427 31 Q N 0.882 120.686 119.800 0.006 0.000 2.124 31 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 31 Q C 1.569 177.573 176.000 0.006 0.000 0.977 31 Q CA 1.650 57.456 55.803 0.006 0.000 0.850 31 Q CB 0.082 28.823 28.738 0.005 0.000 0.901 31 Q HN 0.415 nan 8.270 nan 0.000 0.429 32 D N 0.106 120.509 120.400 0.005 0.000 2.178 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 32 D C 1.436 177.740 176.300 0.006 0.000 0.980 32 D CA 1.158 55.160 54.000 0.004 0.000 0.842 32 D CB 0.179 40.980 40.800 0.002 0.000 0.948 32 D HN 0.264 nan 8.370 nan 0.000 0.472 33 K N -0.314 120.091 120.400 0.008 0.000 2.287 33 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 33 K C 1.514 178.121 176.600 0.011 0.000 1.061 33 K CA 0.356 56.649 56.287 0.010 0.000 0.976 33 K CB 0.609 33.117 32.500 0.013 0.000 0.898 33 K HN -0.092 nan 8.250 nan 0.000 0.492 34 E N -0.345 119.862 120.200 0.012 0.000 2.431 34 E HA 0.062 4.412 4.350 -0.000 0.000 0.200 34 E C 0.863 177.469 176.600 0.010 0.000 0.995 34 E CA 0.490 56.897 56.400 0.012 0.000 0.915 34 E CB 0.986 30.695 29.700 0.015 0.000 0.930 34 E HN 0.439 nan 8.360 nan 0.000 0.496 35 G N 1.749 110.554 108.800 0.009 0.000 2.143 35 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 35 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 35 G C 0.164 175.068 174.900 0.008 0.000 0.991 35 G CA 0.143 45.248 45.100 0.007 0.000 0.689 35 G HN 0.157 nan 8.290 nan 0.000 0.522 36 I N 2.079 122.654 120.570 0.009 0.000 2.307 36 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 36 I C -1.780 174.342 176.117 0.008 0.000 1.021 36 I CA -2.915 58.391 61.300 0.009 0.000 1.224 36 I CB 0.829 38.836 38.000 0.011 0.000 1.376 36 I HN -0.105 nan 8.210 nan 0.000 0.470 37 P HA 0.048 nan 4.420 nan 0.000 0.264 37 P C -2.074 175.231 177.300 0.008 0.000 1.179 37 P CA -0.831 62.273 63.100 0.007 0.000 0.763 37 P CB 0.041 31.745 31.700 0.006 0.000 0.806 38 P HA -0.225 nan 4.420 nan 0.000 0.216 38 P C 1.174 178.479 177.300 0.009 0.000 1.154 38 P CA 1.777 64.882 63.100 0.008 0.000 0.865 38 P CB -0.274 31.431 31.700 0.008 0.000 0.789 39 D N -0.745 119.660 120.400 0.009 0.000 2.350 39 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 39 D C 1.141 177.446 176.300 0.009 0.000 0.968 39 D CA 0.887 54.892 54.000 0.009 0.000 0.894 39 D CB -0.527 40.278 40.800 0.008 0.000 0.909 39 D HN 0.292 nan 8.370 nan 0.000 0.520 40 Q N -0.309 119.497 119.800 0.009 0.000 2.188 40 Q HA 0.191 4.531 4.340 -0.000 0.000 0.212 40 Q C -0.222 175.785 176.000 0.011 0.000 0.846 40 Q CA -0.112 55.696 55.803 0.009 0.000 0.989 40 Q CB 0.815 29.558 28.738 0.008 0.000 1.114 40 Q HN 0.309 nan 8.270 nan 0.000 0.488 41 Q N 0.539 120.345 119.800 0.011 0.000 2.340 41 Q HA 0.501 4.841 4.340 -0.000 0.000 0.268 41 Q C -0.977 175.031 176.000 0.013 0.000 1.031 41 Q CA -0.504 55.307 55.803 0.013 0.000 0.804 41 Q CB 2.479 31.225 28.738 0.013 0.000 1.286 41 Q HN -0.015 nan 8.270 nan 0.000 0.448 42 R N 2.759 123.268 120.500 0.016 0.000 2.480 42 R HA 0.535 4.875 4.340 -0.000 0.000 0.306 42 R C -1.500 174.812 176.300 0.021 0.000 0.958 42 R CA -0.397 55.712 56.100 0.014 0.000 0.861 42 R CB 0.947 31.254 30.300 0.013 0.000 1.171 42 R HN 0.563 nan 8.270 nan 0.000 0.445 43 L N 5.540 126.769 121.223 0.011 0.000 2.322 43 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 43 L C -0.627 176.252 176.870 0.015 0.000 1.014 43 L CA -0.913 53.937 54.840 0.016 0.000 0.815 43 L CB 1.775 43.828 42.059 -0.009 0.000 1.247 43 L HN 0.474 nan 8.230 nan 0.000 0.421 44 I N 3.079 123.696 120.570 0.077 0.000 2.509 44 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 44 I C -0.907 175.322 176.117 0.187 0.000 1.020 44 I CA -0.467 60.902 61.300 0.114 0.000 1.088 44 I CB 1.775 39.870 38.000 0.160 0.000 1.267 44 I HN 0.377 nan 8.210 nan 0.000 0.430 45 F N 4.835 124.764 119.950 -0.034 0.000 2.539 45 F HA 0.640 5.167 4.527 -0.000 0.000 0.318 45 F C 0.797 176.606 175.800 0.016 0.000 1.135 45 F CA -0.406 57.577 58.000 -0.028 0.000 0.915 45 F CB 1.767 40.711 39.000 -0.092 0.000 1.176 45 F HN 0.735 nan 8.300 nan 0.000 0.440 46 A N 3.802 126.270 122.820 -0.587 0.000 2.771 46 A HA 0.064 4.384 4.320 -0.000 0.000 0.294 46 A C 1.638 179.143 177.584 -0.132 0.000 1.500 46 A CA 1.675 53.471 52.037 -0.401 0.000 0.829 46 A CB -2.192 16.502 19.000 -0.511 0.000 0.998 46 A HN 2.667 nan 8.150 nan 0.000 0.526 47 G N -2.618 106.150 108.800 -0.052 0.000 2.157 47 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 47 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 47 G C -0.101 174.798 174.900 -0.001 0.000 0.979 47 G CA 0.756 45.841 45.100 -0.025 0.000 0.650 47 G HN 1.099 nan 8.290 nan 0.000 0.529 48 K N 0.510 120.919 120.400 0.016 0.000 2.323 48 K HA 0.412 4.732 4.320 -0.000 0.000 0.259 48 K C 0.155 176.742 176.600 -0.023 0.000 0.947 48 K CA -0.701 55.600 56.287 0.023 0.000 0.819 48 K CB 2.006 34.549 32.500 0.071 0.000 1.109 48 K HN 0.421 nan 8.250 nan 0.000 0.429 49 Q N 2.817 122.602 119.800 -0.025 0.000 2.392 49 Q HA 0.211 4.551 4.340 -0.000 0.000 0.262 49 Q C -0.714 175.190 176.000 -0.161 0.000 1.003 49 Q CA -0.118 55.652 55.803 -0.055 0.000 0.888 49 Q CB 0.592 29.323 28.738 -0.011 0.000 1.260 49 Q HN 0.444 nan 8.270 nan 0.000 0.435 50 L N 2.687 123.785 121.223 -0.210 0.000 2.325 50 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 50 L C -0.408 176.446 176.870 -0.027 0.000 1.023 50 L CA -0.685 53.959 54.840 -0.327 0.000 0.811 50 L CB 1.591 43.408 42.059 -0.404 0.000 1.249 50 L HN 0.624 nan 8.230 nan 0.000 0.431 51 E N 0.884 121.171 120.200 0.146 0.000 2.179 51 E HA 0.127 4.477 4.350 -0.000 0.000 0.275 51 E C -0.399 176.269 176.600 0.113 0.000 0.945 51 E CA -0.761 55.717 56.400 0.130 0.000 0.792 51 E CB 1.803 31.595 29.700 0.153 0.000 1.125 51 E HN 0.485 nan 8.360 nan 0.000 0.397 52 D N 2.574 123.013 120.400 0.065 0.000 2.203 52 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 52 D C 1.742 178.070 176.300 0.047 0.000 0.997 52 D CA 1.502 55.530 54.000 0.047 0.000 0.863 52 D CB -0.175 40.643 40.800 0.031 0.000 0.928 52 D HN 0.707 nan 8.370 nan 0.000 0.458 53 G N 0.223 109.053 108.800 0.049 0.000 2.404 53 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.213 53 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.213 53 G C 0.901 175.817 174.900 0.027 0.000 1.189 53 G CA -0.083 45.036 45.100 0.031 0.000 0.796 53 G HN 0.188 nan 8.290 nan 0.000 0.532 54 R N 0.677 121.201 120.500 0.041 0.000 2.784 54 R HA 0.348 4.688 4.340 -0.000 0.000 0.266 54 R C 0.773 177.088 176.300 0.024 0.000 1.044 54 R CA 0.467 56.566 56.100 -0.003 0.000 1.151 54 R CB 0.322 30.572 30.300 -0.082 0.000 1.037 54 R HN 0.370 nan 8.270 nan 0.000 0.478 55 T N -1.500 113.037 114.554 -0.027 0.000 2.881 55 T HA 0.212 4.562 4.350 -0.000 0.000 0.278 55 T C 1.549 176.254 174.700 0.009 0.000 0.982 55 T CA -0.849 61.245 62.100 -0.010 0.000 0.989 55 T CB 0.681 69.529 68.868 -0.033 0.000 1.058 55 T HN 0.445 nan 8.240 nan 0.000 0.529 56 L N 1.035 122.261 121.223 0.005 0.000 2.046 56 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 56 L C 3.045 179.896 176.870 -0.032 0.000 1.077 56 L CA 1.683 56.523 54.840 -0.000 0.000 0.747 56 L CB -0.686 41.340 42.059 -0.055 0.000 0.896 56 L HN 0.939 nan 8.230 nan 0.000 0.432 57 S N -1.529 114.138 115.700 -0.055 0.000 2.547 57 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 57 S C 1.234 175.784 174.600 -0.083 0.000 0.980 57 S CA 0.860 59.022 58.200 -0.064 0.000 0.941 57 S CB -0.391 62.777 63.200 -0.055 0.000 0.763 57 S HN 0.360 nan 8.310 nan 0.000 0.532 58 D N 1.520 121.840 120.400 -0.134 0.000 2.084 58 D HA -0.044 4.596 4.640 -0.000 0.000 0.196 58 D C 0.998 177.136 176.300 -0.269 0.000 0.985 58 D CA 1.273 55.119 54.000 -0.257 0.000 0.826 58 D CB -0.523 40.014 40.800 -0.440 0.000 0.978 58 D HN 0.636 nan 8.370 nan 0.000 0.456 59 Y N 0.022 120.287 120.300 -0.058 0.000 2.502 59 Y HA 0.085 4.635 4.550 -0.000 0.000 0.295 59 Y C 0.555 176.419 175.900 -0.060 0.000 1.193 59 Y CA -0.097 57.978 58.100 -0.040 0.000 1.295 59 Y CB -0.236 38.189 38.460 -0.058 0.000 1.059 59 Y HN -0.137 nan 8.280 nan 0.000 0.514 60 N N 0.761 119.472 118.700 0.018 0.000 2.783 60 N HA -0.212 4.528 4.740 -0.000 0.000 0.247 60 N C -0.972 174.491 175.510 -0.079 0.000 1.089 60 N CA 0.302 53.353 53.050 0.002 0.000 0.690 60 N CB -1.553 36.977 38.487 0.071 0.000 0.991 60 N HN 0.402 nan 8.380 nan 0.000 0.552 61 I N 1.115 121.560 120.570 -0.208 0.000 2.352 61 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 61 I C 1.233 177.246 176.117 -0.174 0.000 1.036 61 I CA -0.134 60.944 61.300 -0.370 0.000 1.336 61 I CB 0.947 38.655 38.000 -0.486 0.000 1.407 61 I HN 0.150 nan 8.210 nan 0.000 0.497 62 Q N 5.523 125.257 119.800 -0.110 0.000 2.633 62 Q HA 0.490 4.830 4.340 -0.000 0.000 0.208 62 Q C -0.291 175.669 176.000 -0.066 0.000 1.010 62 Q CA -1.093 54.677 55.803 -0.055 0.000 0.982 62 Q CB 0.979 29.716 28.738 -0.002 0.000 1.334 62 Q HN 0.559 nan 8.270 nan 0.000 0.508 63 R N 0.472 120.942 120.500 -0.049 0.000 2.590 63 R HA 0.080 4.420 4.340 -0.000 0.000 0.274 63 R C -0.469 175.798 176.300 -0.055 0.000 1.061 63 R CA 0.044 56.101 56.100 -0.072 0.000 1.081 63 R CB 0.228 30.498 30.300 -0.050 0.000 0.984 63 R HN 0.678 nan 8.270 nan 0.000 0.448 64 E N -0.308 119.800 120.200 -0.154 0.000 3.253 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.284 64 E C -0.735 175.918 176.600 0.088 0.000 0.958 64 E CA 1.068 57.401 56.400 -0.111 0.000 0.917 64 E CB -0.936 28.854 29.700 0.151 0.000 1.466 64 E HN 0.718 nan 8.360 nan 0.000 0.455 65 S N 0.711 116.433 115.700 0.037 0.000 2.562 65 S HA 0.181 4.651 4.470 -0.000 0.000 0.281 65 S C 0.250 174.963 174.600 0.188 0.000 1.333 65 S CA 0.037 58.343 58.200 0.176 0.000 1.052 65 S CB 1.188 64.466 63.200 0.129 0.000 0.884 65 S HN 0.131 nan 8.310 nan 0.000 0.506 66 T N 4.490 119.204 114.554 0.267 0.000 2.795 66 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 66 T C -0.136 174.603 174.700 0.065 0.000 0.980 66 T CA -0.476 61.718 62.100 0.157 0.000 1.012 66 T CB 0.334 69.246 68.868 0.073 0.000 0.936 66 T HN 0.339 nan 8.240 nan 0.000 0.457 67 L N 3.242 124.458 121.223 -0.011 0.000 2.334 67 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 67 L C 0.149 176.891 176.870 -0.213 0.000 1.020 67 L CA -1.188 53.618 54.840 -0.058 0.000 0.812 67 L CB 1.152 43.218 42.059 0.012 0.000 1.264 67 L HN 0.563 nan 8.230 nan 0.000 0.439 68 H N 2.455 121.570 119.070 0.074 0.000 2.457 68 H HA 0.401 4.957 4.556 0.000 0.000 0.335 68 H C -0.950 174.395 175.328 0.028 0.000 1.115 68 H CA -0.707 55.366 56.048 0.041 0.000 1.219 68 H CB 2.686 32.459 29.762 0.019 0.000 1.471 68 H HN 0.210 nan 8.280 nan 0.000 0.491 69 L N 3.712 125.019 121.223 0.140 0.000 2.298 69 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 69 L C -1.042 175.867 176.870 0.064 0.000 1.013 69 L CA -0.591 54.296 54.840 0.080 0.000 0.824 69 L CB 1.149 43.241 42.059 0.056 0.000 1.221 69 L HN 0.310 nan 8.230 nan 0.000 0.418 70 V N 6.663 126.605 119.914 0.046 0.000 2.334 70 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 70 V C 0.236 176.342 176.094 0.020 0.000 1.016 70 V CA -0.613 61.704 62.300 0.027 0.000 0.832 70 V CB 1.297 33.130 31.823 0.017 0.000 0.999 70 V HN 0.606 nan 8.190 nan 0.000 0.439 71 L N 5.790 127.024 121.223 0.017 0.000 2.371 71 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 71 L C 0.846 177.722 176.870 0.010 0.000 1.124 71 L CA -0.398 54.450 54.840 0.014 0.000 0.816 71 L CB 0.761 42.828 42.059 0.013 0.000 1.129 71 L HN 0.726 nan 8.230 nan 0.000 0.448 72 R N 3.902 124.407 120.500 0.009 0.000 2.280 72 R HA 0.349 4.689 4.340 -0.000 0.000 0.326 72 R C -0.211 176.093 176.300 0.006 0.000 1.080 72 R CA -0.477 55.627 56.100 0.007 0.000 1.002 72 R CB 0.407 30.711 30.300 0.007 0.000 1.136 72 R HN 0.681 nan 8.270 nan 0.000 0.509 73 L N 1.025 122.251 121.223 0.005 0.000 2.357 73 L HA 0.271 4.611 4.340 -0.000 0.000 0.211 73 L C 1.566 178.438 176.870 0.004 0.000 1.075 73 L CA 0.213 55.056 54.840 0.005 0.000 0.830 73 L CB -0.095 41.967 42.059 0.005 0.000 0.996 73 L HN 0.502 nan 8.230 nan 0.000 0.467 74 R N -0.567 119.935 120.500 0.003 0.000 2.722 74 R HA 0.419 4.759 4.340 -0.000 0.000 0.210 74 R C 1.063 177.364 176.300 0.003 0.000 1.453 74 R CA 0.597 56.698 56.100 0.002 0.000 0.964 74 R CB 0.066 30.367 30.300 0.002 0.000 2.311 74 R HN -0.069 nan 8.270 nan 0.000 0.517 75 G N -1.591 107.210 108.800 0.002 0.000 2.850 75 G HA2 0.334 4.294 3.960 -0.000 0.000 0.207 75 G HA3 0.334 4.294 3.960 -0.000 0.000 0.207 75 G C 0.064 174.966 174.900 0.002 0.000 1.174 75 G CA 0.420 45.521 45.100 0.002 0.000 0.844 75 G HN 0.644 nan 8.290 nan 0.000 0.635 76 G N 0.000 108.801 108.800 0.001 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.001 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925