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 3tlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.437 120.253 119.800 0.027 0.000 2.296 2 Q HA 0.575 4.915 4.340 0.000 0.000 0.257 2 Q C -0.601 175.419 176.000 0.033 0.000 0.942 2 Q CA -0.387 55.433 55.803 0.030 0.000 0.939 2 Q CB 0.479 29.239 28.738 0.037 0.000 1.198 2 Q HN 0.268 nan 8.270 nan 0.000 0.429 3 I N 4.008 124.594 120.570 0.026 0.000 2.382 3 I HA 0.224 4.394 4.170 0.000 0.000 0.285 3 I C 0.539 176.673 176.117 0.028 0.000 1.007 3 I CA -0.691 60.625 61.300 0.028 0.000 1.142 3 I CB 1.455 39.461 38.000 0.010 0.000 1.289 3 I HN 0.626 nan 8.210 nan 0.000 0.453 4 T N 3.407 117.999 114.554 0.063 0.000 2.788 4 T HA 0.497 4.847 4.350 0.000 0.000 0.280 4 T C 0.398 175.090 174.700 -0.015 0.000 0.984 4 T CA -0.480 61.650 62.100 0.049 0.000 0.972 4 T CB 1.407 70.400 68.868 0.209 0.000 1.039 4 T HN 0.493 nan 8.240 nan 0.000 0.530 5 L N -0.322 120.772 121.223 -0.214 0.000 3.168 5 L HA 0.344 4.684 4.340 0.000 0.000 0.277 5 L C 0.935 177.657 176.870 -0.247 0.000 1.245 5 L CA -0.605 54.109 54.840 -0.210 0.000 1.035 5 L CB -0.116 41.801 42.059 -0.235 0.000 1.399 5 L HN 0.757 nan 8.230 nan 0.000 0.580 6 W N 0.823 122.118 121.300 -0.007 0.000 2.392 6 W HA -0.065 4.595 4.660 -0.000 0.000 0.279 6 W C 1.110 177.624 176.519 -0.008 0.000 1.225 6 W CA 0.387 57.727 57.345 -0.008 0.000 1.233 6 W CB 0.035 29.492 29.460 -0.005 0.000 1.122 6 W HN -0.058 nan 8.180 nan 0.000 0.561 7 K N 0.274 120.779 120.400 0.175 0.000 2.306 7 K HA 0.409 4.729 4.320 0.000 0.000 0.236 7 K C -0.452 176.171 176.600 0.039 0.000 1.013 7 K CA -1.506 54.839 56.287 0.096 0.000 0.857 7 K CB 0.705 33.259 32.500 0.089 0.000 1.214 7 K HN -0.267 nan 8.250 nan 0.000 0.449 8 R N 2.398 122.912 120.500 0.024 0.000 2.504 8 R HA 0.007 4.348 4.340 0.000 0.000 0.291 8 R C -1.800 174.503 176.300 0.005 0.000 0.974 8 R CA -0.652 55.451 56.100 0.005 0.000 1.077 8 R CB -0.043 30.259 30.300 0.003 0.000 0.926 8 R HN 0.284 nan 8.270 nan 0.000 0.407 9 P HA -0.019 nan 4.420 nan 0.000 0.252 9 P C -0.829 176.467 177.300 -0.006 0.000 1.694 9 P CA 0.383 63.480 63.100 -0.005 0.000 1.163 9 P CB 0.123 31.814 31.700 -0.016 0.000 1.934 10 L N 3.403 124.626 121.223 0.000 0.000 2.307 10 L HA 0.509 4.849 4.340 0.000 0.000 0.282 10 L C 0.803 177.672 176.870 -0.001 0.000 1.051 10 L CA -0.808 54.031 54.840 -0.002 0.000 0.804 10 L CB 1.741 43.801 42.059 0.001 0.000 1.197 10 L HN 0.128 nan 8.230 nan 0.000 0.431 11 V N -0.818 119.093 119.914 -0.005 0.000 3.160 11 V HA 0.562 4.682 4.120 0.000 0.000 0.310 11 V C -0.172 175.920 176.094 -0.003 0.000 1.181 11 V CA -0.740 61.558 62.300 -0.004 0.000 1.047 11 V CB 1.867 33.683 31.823 -0.011 0.000 1.068 11 V HN 0.606 nan 8.190 nan 0.000 0.441 12 T N 4.147 118.701 114.554 0.001 0.000 2.761 12 T HA 0.608 4.958 4.350 0.000 0.000 0.296 12 T C 0.025 174.727 174.700 0.002 0.000 0.934 12 T CA 0.121 62.223 62.100 0.002 0.000 1.091 12 T CB -0.014 68.859 68.868 0.008 0.000 0.896 12 T HN 0.875 nan 8.240 nan 0.000 0.515 13 I N 0.188 120.757 120.570 -0.002 0.000 2.693 13 I HA 0.731 4.901 4.170 0.000 0.000 0.303 13 I C -0.617 175.498 176.117 -0.005 0.000 1.025 13 I CA -1.225 60.074 61.300 -0.003 0.000 1.086 13 I CB 2.223 40.218 38.000 -0.009 0.000 1.268 13 I HN 0.350 nan 8.210 nan 0.000 0.440 14 K N 5.206 125.605 120.400 -0.003 0.000 2.413 14 K HA 0.669 4.989 4.320 0.000 0.000 0.257 14 K C -1.790 174.802 176.600 -0.014 0.000 0.946 14 K CA -0.665 55.617 56.287 -0.008 0.000 0.823 14 K CB 2.148 34.647 32.500 -0.002 0.000 1.109 14 K HN 0.790 nan 8.250 nan 0.000 0.427 15 I N 2.398 122.953 120.570 -0.025 0.000 2.571 15 I HA 0.339 4.509 4.170 0.000 0.000 0.289 15 I C 0.166 176.254 176.117 -0.048 0.000 1.115 15 I CA 0.145 61.422 61.300 -0.038 0.000 1.045 15 I CB 1.759 39.730 38.000 -0.049 0.000 1.238 15 I HN 0.813 nan 8.210 nan 0.000 0.424 16 G N 5.075 113.846 108.800 -0.049 0.000 2.393 16 G HA2 -0.013 3.948 3.960 0.000 0.000 0.299 16 G HA3 -0.013 3.948 3.960 0.000 0.000 0.299 16 G C 1.067 175.944 174.900 -0.038 0.000 0.990 16 G CA 0.638 45.707 45.100 -0.051 0.000 1.118 16 G HN 2.168 nan 8.290 nan 0.000 0.513 17 G N -1.696 107.087 108.800 -0.027 0.000 2.212 17 G HA2 -0.286 3.675 3.960 0.000 0.000 0.266 17 G HA3 -0.286 3.675 3.960 0.000 0.000 0.266 17 G C 0.364 175.252 174.900 -0.020 0.000 0.978 17 G CA 1.162 46.250 45.100 -0.020 0.000 0.632 17 G HN 1.169 nan 8.290 nan 0.000 0.537 18 Q N -0.411 119.374 119.800 -0.025 0.000 2.245 18 Q HA 0.682 5.022 4.340 0.000 0.000 0.256 18 Q C -0.605 175.383 176.000 -0.021 0.000 0.942 18 Q CA -0.989 54.800 55.803 -0.024 0.000 0.896 18 Q CB 1.834 30.553 28.738 -0.032 0.000 1.272 18 Q HN 0.122 nan 8.270 nan 0.000 0.442 19 L N 3.046 124.260 121.223 -0.016 0.000 2.265 19 L HA 0.397 4.737 4.340 0.000 0.000 0.288 19 L C -0.366 176.495 176.870 -0.014 0.000 1.058 19 L CA 0.434 55.267 54.840 -0.012 0.000 0.809 19 L CB 0.629 42.683 42.059 -0.008 0.000 1.179 19 L HN 0.538 nan 8.230 nan 0.000 0.429 20 K N 2.189 122.580 120.400 -0.014 0.000 2.466 20 K HA 0.574 4.895 4.320 0.000 0.000 0.260 20 K C -1.004 175.589 176.600 -0.011 0.000 1.011 20 K CA -0.881 55.397 56.287 -0.015 0.000 0.871 20 K CB 2.216 34.704 32.500 -0.020 0.000 1.404 20 K HN 0.386 nan 8.250 nan 0.000 0.450 21 E N 0.404 120.598 120.200 -0.011 0.000 2.179 21 E HA 0.609 4.959 4.350 0.000 0.000 0.275 21 E C -1.344 175.250 176.600 -0.011 0.000 0.945 21 E CA -0.809 55.586 56.400 -0.009 0.000 0.792 21 E CB 1.977 31.674 29.700 -0.006 0.000 1.125 21 E HN 0.558 nan 8.360 nan 0.000 0.397 22 A N 2.578 125.391 122.820 -0.011 0.000 2.454 22 A HA 0.548 4.868 4.320 0.000 0.000 0.302 22 A C -1.514 176.062 177.584 -0.012 0.000 1.079 22 A CA -0.719 51.310 52.037 -0.013 0.000 0.731 22 A CB 1.163 20.154 19.000 -0.014 0.000 1.299 22 A HN 0.497 nan 8.150 nan 0.000 0.413 23 L N 1.504 122.719 121.223 -0.013 0.000 2.292 23 L HA 0.511 4.851 4.340 0.000 0.000 0.284 23 L C -0.696 176.164 176.870 -0.016 0.000 1.065 23 L CA -0.158 54.674 54.840 -0.013 0.000 0.806 23 L CB 0.595 42.646 42.059 -0.013 0.000 1.175 23 L HN 0.578 nan 8.230 nan 0.000 0.431 24 L N 5.064 126.276 121.223 -0.019 0.000 2.325 24 L HA 0.276 4.616 4.340 0.000 0.000 0.284 24 L C -0.521 176.336 176.870 -0.021 0.000 1.089 24 L CA -0.098 54.729 54.840 -0.022 0.000 0.836 24 L CB 0.393 42.436 42.059 -0.027 0.000 1.184 24 L HN 0.603 nan 8.230 nan 0.000 0.444 25 D N 1.898 122.288 120.400 -0.017 0.000 2.453 25 D HA 0.119 4.759 4.640 0.000 0.000 0.238 25 D C 1.164 177.456 176.300 -0.013 0.000 1.088 25 D CA -0.412 53.578 54.000 -0.016 0.000 0.854 25 D CB 1.556 42.348 40.800 -0.013 0.000 1.076 25 D HN 0.559 nan 8.370 nan 0.000 0.533 26 T N -0.082 114.463 114.554 -0.015 0.000 3.035 26 T HA 0.031 4.381 4.350 0.000 0.000 0.268 26 T C 1.651 176.346 174.700 -0.008 0.000 1.109 26 T CA 0.590 62.684 62.100 -0.010 0.000 1.119 26 T CB 0.057 68.919 68.868 -0.009 0.000 0.900 26 T HN 0.318 nan 8.240 nan 0.000 0.503 27 G N 0.549 109.342 108.800 -0.011 0.000 3.088 27 G HA2 0.520 4.480 3.960 0.000 0.000 0.212 27 G HA3 0.520 4.480 3.960 0.000 0.000 0.212 27 G C 0.340 175.238 174.900 -0.003 0.000 1.173 27 G CA -0.007 45.088 45.100 -0.008 0.000 0.779 27 G HN 0.806 nan 8.290 nan 0.000 0.540 28 A N 0.307 123.126 122.820 -0.002 0.000 2.303 28 A HA 0.553 4.873 4.320 0.000 0.000 0.320 28 A C 0.620 178.207 177.584 0.006 0.000 1.192 28 A CA -0.518 51.521 52.037 0.003 0.000 0.821 28 A CB 1.060 20.061 19.000 0.001 0.000 1.188 28 A HN 0.030 nan 8.150 nan 0.000 0.492 29 D N 0.946 121.352 120.400 0.010 0.000 2.097 29 D HA -0.066 4.574 4.640 0.000 0.000 0.195 29 D C 0.059 176.368 176.300 0.014 0.000 0.989 29 D CA 1.624 55.632 54.000 0.012 0.000 0.827 29 D CB 0.195 41.004 40.800 0.015 0.000 0.966 29 D HN 0.615 nan 8.370 nan 0.000 0.456 30 D N -0.581 119.829 120.400 0.017 0.000 2.392 30 D HA 0.278 4.918 4.640 0.000 0.000 0.246 30 D C -0.353 175.957 176.300 0.016 0.000 1.013 30 D CA -0.274 53.739 54.000 0.020 0.000 0.993 30 D CB 1.476 42.292 40.800 0.027 0.000 1.219 30 D HN -0.253 nan 8.370 nan 0.000 0.538 31 T N 0.513 115.079 114.554 0.020 0.000 2.749 31 T HA 0.418 4.768 4.350 0.000 0.000 0.287 31 T C -0.560 174.150 174.700 0.016 0.000 0.970 31 T CA -0.486 61.622 62.100 0.014 0.000 0.980 31 T CB 0.840 69.717 68.868 0.014 0.000 0.924 31 T HN 0.138 nan 8.240 nan 0.000 0.456 32 V N 6.666 126.584 119.914 0.007 0.000 2.577 32 V HA 0.670 4.790 4.120 0.000 0.000 0.303 32 V C -1.314 174.776 176.094 -0.006 0.000 1.042 32 V CA -0.819 61.484 62.300 0.006 0.000 0.872 32 V CB 1.129 32.955 31.823 0.005 0.000 0.998 32 V HN 0.778 nan 8.190 nan 0.000 0.423 33 L N 5.025 126.241 121.223 -0.011 0.000 2.331 33 L HA 0.630 4.970 4.340 0.000 0.000 0.275 33 L C 0.479 177.330 176.870 -0.032 0.000 1.022 33 L CA -0.786 54.039 54.840 -0.025 0.000 0.812 33 L CB 1.827 43.864 42.059 -0.036 0.000 1.257 33 L HN 0.633 nan 8.230 nan 0.000 0.435 34 E N 0.684 120.863 120.200 -0.034 0.000 2.442 34 E HA -0.051 4.300 4.350 0.000 0.000 0.260 34 E C -0.478 176.093 176.600 -0.048 0.000 1.148 34 E CA -0.127 56.250 56.400 -0.038 0.000 0.976 34 E CB 0.386 30.066 29.700 -0.034 0.000 0.967 34 E HN 0.369 nan 8.360 nan 0.000 0.454 35 E N 1.247 121.416 120.200 -0.051 0.000 2.529 35 E HA -0.006 4.345 4.350 0.000 0.000 0.259 35 E C -0.484 176.080 176.600 -0.060 0.000 0.966 35 E CA 0.875 57.239 56.400 -0.060 0.000 0.937 35 E CB 0.163 29.828 29.700 -0.057 0.000 0.923 35 E HN 0.343 nan 8.360 nan 0.000 0.468 36 M N 0.251 119.805 119.600 -0.075 0.000 2.682 36 M HA 0.455 4.935 4.480 0.000 0.000 0.272 36 M C -1.112 175.129 176.300 -0.097 0.000 1.232 36 M CA -0.953 54.299 55.300 -0.079 0.000 0.849 36 M CB 1.790 34.339 32.600 -0.085 0.000 1.695 36 M HN 0.152 nan 8.290 nan 0.000 0.481 37 S N 2.009 117.657 115.700 -0.086 0.000 2.422 37 S HA 0.656 5.126 4.470 0.000 0.000 0.283 37 S C -0.761 173.759 174.600 -0.135 0.000 1.163 37 S CA -0.594 57.559 58.200 -0.078 0.000 1.054 37 S CB 0.101 63.274 63.200 -0.045 0.000 0.967 37 S HN 0.483 nan 8.310 nan 0.000 0.499 38 L N 4.506 125.618 121.223 -0.184 0.000 2.381 38 L HA 0.600 4.940 4.340 0.000 0.000 0.274 38 L C -2.398 174.404 176.870 -0.113 0.000 0.988 38 L CA -2.014 52.604 54.840 -0.370 0.000 0.824 38 L CB 1.316 42.717 42.059 -1.096 0.000 1.263 38 L HN 0.405 nan 8.230 nan 0.000 0.410 39 P HA 0.653 nan 4.420 nan 0.000 0.274 39 P C -0.075 177.375 177.300 0.249 0.000 1.246 39 P CA -0.044 63.119 63.100 0.105 0.000 0.795 39 P CB 0.744 32.472 31.700 0.047 0.000 1.006 40 G N -1.865 107.082 108.800 0.245 0.000 2.660 40 G HA2 0.268 4.228 3.960 0.000 0.000 0.247 40 G HA3 0.268 4.228 3.960 0.000 0.000 0.247 40 G C -0.182 174.877 174.900 0.264 0.000 1.328 40 G CA -0.399 44.843 45.100 0.236 0.000 0.884 40 G HN 0.653 nan 8.290 nan 0.000 0.531 41 R N -0.517 120.075 120.500 0.153 0.000 2.580 41 R HA 0.794 5.135 4.340 0.000 0.000 0.267 41 R C 0.520 176.846 176.300 0.043 0.000 1.125 41 R CA 0.876 57.002 56.100 0.043 0.000 1.188 41 R CB 0.361 30.633 30.300 -0.047 0.000 1.155 41 R HN 2.212 nan 8.270 nan 0.000 0.586 42 W N -0.125 121.040 121.300 -0.225 0.000 3.800 42 W HA 0.454 5.114 4.660 0.001 0.000 0.299 42 W C -1.470 174.912 176.519 -0.228 0.000 1.231 42 W CA -1.216 55.894 57.345 -0.392 0.000 1.232 42 W CB 0.829 29.795 29.460 -0.824 0.000 1.291 42 W HN 0.471 nan 8.180 nan 0.000 0.514 43 K N 3.384 123.801 120.400 0.028 0.000 2.118 43 K HA 0.456 4.776 4.320 0.000 0.000 0.267 43 K C -2.307 174.411 176.600 0.197 0.000 0.991 43 K CA -1.644 54.639 56.287 -0.008 0.000 0.916 43 K CB 1.812 34.306 32.500 -0.009 0.000 1.041 43 K HN 0.127 nan 8.250 nan 0.000 0.455 44 P HA 0.287 nan 4.420 nan 0.000 0.279 44 P C -0.707 176.674 177.300 0.135 0.000 1.239 44 P CA -0.270 62.970 63.100 0.233 0.000 0.789 44 P CB 1.001 32.790 31.700 0.149 0.000 0.933 45 K N 1.884 122.364 120.400 0.133 0.000 2.548 45 K HA 0.606 4.927 4.320 0.000 0.000 0.282 45 K C -1.340 175.318 176.600 0.097 0.000 1.006 45 K CA -0.787 55.556 56.287 0.093 0.000 0.892 45 K CB 1.560 34.108 32.500 0.080 0.000 1.499 45 K HN 0.355 nan 8.250 nan 0.000 0.433 46 M N 3.539 123.194 119.600 0.091 0.000 2.321 46 M HA 0.450 4.930 4.480 0.000 0.000 0.315 46 M C -0.271 176.089 176.300 0.101 0.000 1.052 46 M CA -0.814 54.558 55.300 0.120 0.000 0.936 46 M CB 0.900 33.579 32.600 0.132 0.000 1.639 46 M HN 0.571 nan 8.290 nan 0.000 0.433 47 I N -0.595 120.041 120.570 0.110 0.000 2.689 47 I HA 1.045 5.215 4.170 0.000 0.000 0.299 47 I C -0.195 175.990 176.117 0.115 0.000 1.059 47 I CA -0.640 60.712 61.300 0.086 0.000 1.055 47 I CB 2.447 40.480 38.000 0.054 0.000 1.243 47 I HN 0.665 nan 8.210 nan 0.000 0.425 48 G N 2.076 110.933 108.800 0.095 0.000 2.533 48 G HA2 0.833 4.794 3.960 0.000 0.000 0.304 48 G HA3 0.833 4.794 3.960 0.000 0.000 0.304 48 G C -0.843 174.096 174.900 0.065 0.000 1.263 48 G CA -0.560 44.605 45.100 0.110 0.000 0.964 48 G HN 1.128 nan 8.290 nan 0.000 0.479 49 G N -0.712 108.125 108.800 0.061 0.000 2.664 49 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 49 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 49 G C -0.738 174.183 174.900 0.035 0.000 1.243 49 G CA -0.272 44.850 45.100 0.036 0.000 0.826 49 G HN 1.297 nan 8.290 nan 0.000 0.498 50 I N -1.171 119.411 120.570 0.020 0.000 2.634 50 I HA 0.604 4.774 4.170 0.000 0.000 0.284 50 I C 1.352 177.483 176.117 0.022 0.000 1.124 50 I CA 0.985 62.296 61.300 0.019 0.000 1.417 50 I CB 1.001 39.006 38.000 0.009 0.000 1.396 50 I HN 1.829 nan 8.210 nan 0.000 0.571 51 G N 2.356 111.174 108.800 0.030 0.000 2.253 51 G HA2 0.115 4.075 3.960 0.000 0.000 0.251 51 G HA3 0.115 4.075 3.960 0.000 0.000 0.251 51 G C 0.563 175.495 174.900 0.053 0.000 0.998 51 G CA -0.184 44.934 45.100 0.030 0.000 0.621 51 G HN 2.063 nan 8.290 nan 0.000 0.524 52 G N -1.084 107.767 108.800 0.085 0.000 2.441 52 G HA2 0.655 4.615 3.960 0.000 0.000 0.222 52 G HA3 0.655 4.615 3.960 0.000 0.000 0.222 52 G C -0.807 174.240 174.900 0.245 0.000 1.254 52 G CA 0.108 45.318 45.100 0.182 0.000 0.959 52 G HN 1.742 nan 8.290 nan 0.000 0.474 53 F N -0.180 119.771 119.950 0.002 0.000 2.613 53 F HA 0.909 5.436 4.527 -0.000 0.000 0.314 53 F C -0.494 175.309 175.800 0.004 0.000 1.075 53 F CA -1.656 56.346 58.000 0.004 0.000 0.945 53 F CB 1.438 40.442 39.000 0.006 0.000 1.310 53 F HN 0.894 nan 8.300 nan 0.000 0.467 54 I N -1.093 119.430 120.570 -0.078 0.000 2.994 54 I HA 0.606 4.776 4.170 0.000 0.000 0.306 54 I C -1.506 174.618 176.117 0.011 0.000 1.195 54 I CA -1.291 59.909 61.300 -0.166 0.000 1.001 54 I CB 2.642 40.567 38.000 -0.125 0.000 1.244 54 I HN 0.639 nan 8.210 nan 0.000 0.437 55 K N 3.286 123.681 120.400 -0.008 0.000 2.262 55 K HA 0.591 4.912 4.320 0.000 0.000 0.282 55 K C -0.582 176.024 176.600 0.010 0.000 1.066 55 K CA -0.535 55.779 56.287 0.044 0.000 0.901 55 K CB 1.430 33.960 32.500 0.049 0.000 1.089 55 K HN 0.552 nan 8.250 nan 0.000 0.476 56 V N 0.633 120.563 119.914 0.026 0.000 3.103 56 V HA 0.598 4.718 4.120 0.000 0.000 0.318 56 V C -0.445 175.639 176.094 -0.018 0.000 1.114 56 V CA -1.321 60.972 62.300 -0.011 0.000 1.020 56 V CB 1.794 33.621 31.823 0.007 0.000 1.085 56 V HN 0.636 nan 8.190 nan 0.000 0.446 57 R N 1.336 121.764 120.500 -0.121 0.000 2.393 57 R HA 0.538 4.879 4.340 0.000 0.000 0.310 57 R C -0.783 175.486 176.300 -0.052 0.000 0.968 57 R CA -0.478 55.503 56.100 -0.198 0.000 0.867 57 R CB 1.869 31.623 30.300 -0.910 0.000 1.124 57 R HN 0.901 nan 8.270 nan 0.000 0.450 58 Q N 3.234 123.057 119.800 0.038 0.000 2.307 58 Q HA 0.262 4.602 4.340 0.000 0.000 0.262 58 Q C -1.537 174.448 176.000 -0.024 0.000 0.961 58 Q CA -0.632 55.204 55.803 0.055 0.000 0.882 58 Q CB 1.002 29.787 28.738 0.078 0.000 1.264 58 Q HN 0.556 nan 8.270 nan 0.000 0.446 59 Y N 2.498 122.862 120.300 0.106 0.000 2.328 59 Y HA 0.310 4.860 4.550 0.000 0.000 0.337 59 Y C -0.275 175.664 175.900 0.065 0.000 0.966 59 Y CA -0.837 57.322 58.100 0.098 0.000 1.136 59 Y CB 1.422 39.921 38.460 0.065 0.000 1.170 59 Y HN 0.566 nan 8.280 nan 0.000 0.470 60 D N 3.166 123.683 120.400 0.195 0.000 2.253 60 D HA 0.156 4.796 4.640 0.000 0.000 0.249 60 D C -0.356 176.013 176.300 0.115 0.000 1.049 60 D CA -0.449 53.626 54.000 0.125 0.000 0.929 60 D CB 1.288 42.138 40.800 0.085 0.000 1.176 60 D HN 0.616 nan 8.370 nan 0.000 0.437 61 Q N -0.182 119.666 119.800 0.080 0.000 2.452 61 Q HA -0.169 4.172 4.340 0.000 0.000 0.318 61 Q C -0.671 175.364 176.000 0.058 0.000 1.386 61 Q CA 0.313 56.153 55.803 0.060 0.000 0.872 61 Q CB -0.917 27.854 28.738 0.054 0.000 1.151 61 Q HN 0.360 nan 8.270 nan 0.000 0.417 62 I N 1.143 121.745 120.570 0.054 0.000 2.342 62 I HA 0.214 4.384 4.170 0.000 0.000 0.291 62 I C 0.405 176.530 176.117 0.013 0.000 1.010 62 I CA -1.054 60.260 61.300 0.024 0.000 1.308 62 I CB 0.920 38.922 38.000 0.003 0.000 1.400 62 I HN 0.270 nan 8.210 nan 0.000 0.488 63 L N 8.596 129.822 121.223 0.004 0.000 2.416 63 L HA 0.385 4.726 4.340 0.000 0.000 0.272 63 L C -0.408 176.461 176.870 -0.002 0.000 1.161 63 L CA 0.777 55.620 54.840 0.005 0.000 0.845 63 L CB 0.035 42.096 42.059 0.004 0.000 1.119 63 L HN 0.388 nan 8.230 nan 0.000 0.464 64 I N 4.458 125.031 120.570 0.006 0.000 2.644 64 I HA 0.271 4.442 4.170 0.000 0.000 0.291 64 I C -0.903 175.224 176.117 0.016 0.000 1.180 64 I CA -0.623 60.679 61.300 0.004 0.000 1.040 64 I CB 2.089 40.089 38.000 -0.000 0.000 1.255 64 I HN 0.554 nan 8.210 nan 0.000 0.422 65 E N 6.858 127.067 120.200 0.016 0.000 2.055 65 E HA 0.429 4.779 4.350 0.000 0.000 0.274 65 E C -0.792 175.827 176.600 0.032 0.000 0.949 65 E CA -0.461 55.958 56.400 0.033 0.000 0.775 65 E CB 1.802 31.519 29.700 0.029 0.000 1.097 65 E HN 0.424 nan 8.360 nan 0.000 0.404 66 I N 2.419 123.014 120.570 0.040 0.000 2.281 66 I HA 0.041 4.211 4.170 0.000 0.000 0.293 66 I C 0.391 176.528 176.117 0.034 0.000 1.085 66 I CA -0.492 60.817 61.300 0.015 0.000 1.257 66 I CB 0.677 38.667 38.000 -0.017 0.000 1.430 66 I HN 0.699 nan 8.210 nan 0.000 0.489 67 C N 6.175 125.499 119.300 0.039 0.000 3.727 67 C HA -0.183 4.278 4.460 0.000 0.000 0.293 67 C C 1.652 176.745 174.990 0.171 0.000 1.339 67 C CA 0.792 59.850 59.018 0.066 0.000 2.150 67 C CB -2.247 25.506 27.740 0.022 0.000 1.383 67 C HN 1.270 nan 8.230 nan 0.000 0.614 68 G N 0.669 109.552 108.800 0.138 0.000 2.336 68 G HA2 -0.235 3.725 3.960 0.000 0.000 0.233 68 G HA3 -0.235 3.725 3.960 0.000 0.000 0.233 68 G C -0.274 174.698 174.900 0.121 0.000 1.053 68 G CA 0.594 45.770 45.100 0.126 0.000 0.625 68 G HN 1.073 nan 8.290 nan 0.000 0.511 69 H N 1.866 120.937 119.070 0.002 0.000 2.604 69 H HA 0.611 5.167 4.556 0.001 0.000 0.306 69 H C 0.520 175.849 175.328 0.002 0.000 1.075 69 H CA -0.209 55.841 56.048 0.002 0.000 1.357 69 H CB 0.899 30.663 29.762 0.004 0.000 1.426 69 H HN 0.338 nan 8.280 nan 0.000 0.470 70 K N 1.873 122.327 120.400 0.091 0.000 2.326 70 K HA 0.624 4.945 4.320 0.000 0.000 0.275 70 K C -0.263 176.373 176.600 0.061 0.000 1.018 70 K CA -0.349 55.972 56.287 0.057 0.000 0.962 70 K CB 0.921 33.438 32.500 0.028 0.000 0.953 70 K HN 0.717 nan 8.250 nan 0.000 0.475 71 A N 3.141 125.987 122.820 0.044 0.000 2.539 71 A HA 0.668 4.988 4.320 0.000 0.000 0.296 71 A C -1.186 176.415 177.584 0.027 0.000 1.073 71 A CA -0.794 51.266 52.037 0.037 0.000 0.700 71 A CB 1.145 20.166 19.000 0.036 0.000 1.296 71 A HN 0.613 nan 8.150 nan 0.000 0.405 72 I N 1.136 121.722 120.570 0.026 0.000 2.466 72 I HA 0.688 4.858 4.170 0.000 0.000 0.289 72 I C 0.461 176.595 176.117 0.029 0.000 1.026 72 I CA -0.246 61.070 61.300 0.025 0.000 1.078 72 I CB 2.001 40.016 38.000 0.025 0.000 1.249 72 I HN 0.975 nan 8.210 nan 0.000 0.429 73 G N 3.372 112.191 108.800 0.033 0.000 2.554 73 G HA2 0.336 4.297 3.960 0.000 0.000 0.306 73 G HA3 0.336 4.297 3.960 0.000 0.000 0.306 73 G C -1.269 173.662 174.900 0.052 0.000 1.320 73 G CA -0.426 44.696 45.100 0.038 0.000 0.800 73 G HN 0.339 nan 8.290 nan 0.000 0.481 74 T N 0.235 114.822 114.554 0.055 0.000 2.851 74 T HA 0.493 4.843 4.350 0.000 0.000 0.298 74 T C -0.248 174.495 174.700 0.073 0.000 0.977 74 T CA 0.103 62.248 62.100 0.074 0.000 1.126 74 T CB 1.269 70.176 68.868 0.065 0.000 0.916 74 T HN 0.474 nan 8.240 nan 0.000 0.529 75 V N 4.976 124.952 119.914 0.105 0.000 2.656 75 V HA 0.511 4.631 4.120 0.000 0.000 0.307 75 V C -0.404 175.769 176.094 0.132 0.000 1.051 75 V CA -0.860 61.493 62.300 0.088 0.000 0.893 75 V CB 1.817 33.671 31.823 0.052 0.000 0.999 75 V HN 0.693 nan 8.190 nan 0.000 0.426 76 L N 5.008 126.283 121.223 0.087 0.000 2.331 76 L HA 0.770 5.111 4.340 0.000 0.000 0.275 76 L C -0.819 176.087 176.870 0.060 0.000 1.022 76 L CA -0.947 53.945 54.840 0.087 0.000 0.812 76 L CB 1.959 44.050 42.059 0.053 0.000 1.257 76 L HN 0.294 nan 8.230 nan 0.000 0.435 77 V N 0.978 120.925 119.914 0.056 0.000 2.540 77 V HA 0.960 5.080 4.120 0.000 0.000 0.302 77 V C 0.270 176.337 176.094 -0.045 0.000 1.035 77 V CA -0.274 62.028 62.300 0.003 0.000 0.873 77 V CB 1.415 33.253 31.823 0.025 0.000 0.992 77 V HN 1.011 nan 8.190 nan 0.000 0.428 78 G N 4.355 113.126 108.800 -0.048 0.000 2.428 78 G HA2 0.504 4.465 3.960 0.000 0.000 0.304 78 G HA3 0.504 4.465 3.960 0.000 0.000 0.304 78 G C -3.181 171.688 174.900 -0.051 0.000 1.303 78 G CA -0.674 44.392 45.100 -0.057 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.484 79 P HA 0.193 nan 4.420 nan 0.000 0.249 79 P C 0.244 177.515 177.300 -0.048 0.000 1.686 79 P CA 0.254 63.321 63.100 -0.054 0.000 0.873 79 P CB -0.074 31.588 31.700 -0.065 0.000 1.828 80 T N 1.632 116.163 114.554 -0.039 0.000 2.856 80 T HA 0.283 4.634 4.350 0.000 0.000 0.292 80 T C -1.393 173.288 174.700 -0.030 0.000 0.980 80 T CA -2.106 59.975 62.100 -0.033 0.000 1.091 80 T CB 0.563 69.415 68.868 -0.025 0.000 0.936 80 T HN 0.031 nan 8.240 nan 0.000 0.503 81 P HA 0.164 nan 4.420 nan 0.000 0.242 81 P C -0.070 177.218 177.300 -0.021 0.000 1.197 81 P CA 0.248 63.333 63.100 -0.024 0.000 0.765 81 P CB 0.131 31.817 31.700 -0.023 0.000 0.936 82 V N -0.378 119.524 119.914 -0.020 0.000 3.048 82 V HA 0.374 4.495 4.120 0.000 0.000 0.303 82 V C -1.566 174.518 176.094 -0.018 0.000 1.214 82 V CA -1.087 61.203 62.300 -0.017 0.000 0.984 82 V CB 2.328 34.142 31.823 -0.015 0.000 1.054 82 V HN -0.198 nan 8.190 nan 0.000 0.430 83 N N 4.879 123.569 118.700 -0.017 0.000 2.497 83 N HA 0.500 5.240 4.740 0.000 0.000 0.271 83 N C -0.811 174.690 175.510 -0.014 0.000 1.142 83 N CA 0.233 53.273 53.050 -0.017 0.000 0.965 83 N CB 1.353 39.829 38.487 -0.019 0.000 1.077 83 N HN 0.623 nan 8.380 nan 0.000 0.462 84 I N 3.254 123.817 120.570 -0.013 0.000 2.418 84 I HA 0.270 4.441 4.170 0.000 0.000 0.287 84 I C -0.310 175.802 176.117 -0.008 0.000 1.008 84 I CA -0.688 60.606 61.300 -0.010 0.000 1.104 84 I CB 1.651 39.646 38.000 -0.008 0.000 1.264 84 I HN 0.186 nan 8.210 nan 0.000 0.438 85 I N 5.684 126.248 120.570 -0.010 0.000 2.312 85 I HA 0.369 4.539 4.170 0.000 0.000 0.291 85 I C 0.898 177.011 176.117 -0.007 0.000 1.031 85 I CA 0.039 61.334 61.300 -0.009 0.000 1.293 85 I CB 0.426 38.418 38.000 -0.015 0.000 1.403 85 I HN 0.595 nan 8.210 nan 0.000 0.484 86 G N 5.692 114.491 108.800 -0.002 0.000 2.557 86 G HA2 0.393 4.353 3.960 0.000 0.000 0.302 86 G HA3 0.393 4.353 3.960 0.000 0.000 0.302 86 G C 0.828 175.728 174.900 0.001 0.000 1.311 86 G CA -0.542 44.558 45.100 0.001 0.000 1.030 86 G HN 0.569 nan 8.290 nan 0.000 0.509 87 R N 0.066 120.568 120.500 0.003 0.000 2.115 87 R HA -0.115 4.225 4.340 0.000 0.000 0.230 87 R C 2.475 178.779 176.300 0.006 0.000 1.111 87 R CA 1.304 57.407 56.100 0.004 0.000 0.976 87 R CB -0.152 30.152 30.300 0.005 0.000 0.870 87 R HN 0.724 nan 8.270 nan 0.000 0.445 88 N N 1.174 119.880 118.700 0.010 0.000 2.192 88 N HA -0.214 4.526 4.740 0.000 0.000 0.188 88 N C 1.519 177.037 175.510 0.013 0.000 1.013 88 N CA 1.523 54.581 53.050 0.014 0.000 0.863 88 N CB -0.211 38.287 38.487 0.019 0.000 0.990 88 N HN 0.298 nan 8.380 nan 0.000 0.430 89 L N -0.147 121.081 121.223 0.009 0.000 2.470 89 L HA 0.218 4.558 4.340 0.000 0.000 0.219 89 L C 2.441 179.310 176.870 -0.001 0.000 1.071 89 L CA -0.035 54.809 54.840 0.007 0.000 0.850 89 L CB -0.093 41.970 42.059 0.006 0.000 1.040 89 L HN -0.007 nan 8.230 nan 0.000 0.475 90 L N 0.205 121.424 121.223 -0.007 0.000 2.127 90 L HA -0.192 4.148 4.340 0.000 0.000 0.211 90 L C 2.759 179.623 176.870 -0.010 0.000 1.089 90 L CA 1.883 56.712 54.840 -0.017 0.000 0.757 90 L CB -0.939 41.111 42.059 -0.016 0.000 0.899 90 L HN 0.465 nan 8.230 nan 0.000 0.434 91 T N -3.818 110.736 114.554 0.000 0.000 2.857 91 T HA -0.217 4.133 4.350 0.000 0.000 0.266 91 T C 1.742 176.449 174.700 0.012 0.000 1.048 91 T CA 0.814 62.918 62.100 0.006 0.000 1.139 91 T CB -0.243 68.630 68.868 0.009 0.000 0.874 91 T HN 0.342 nan 8.240 nan 0.000 0.455 92 Q N 0.864 120.673 119.800 0.014 0.000 2.364 92 Q HA 0.143 4.483 4.340 0.000 0.000 0.207 92 Q C 1.893 177.915 176.000 0.038 0.000 0.970 92 Q CA 0.943 56.761 55.803 0.025 0.000 0.888 92 Q CB -0.392 28.362 28.738 0.027 0.000 0.951 92 Q HN 0.882 nan 8.270 nan 0.000 0.469 93 I N -4.846 115.736 120.570 0.020 0.000 3.927 93 I HA 0.436 4.606 4.170 0.000 0.000 0.332 93 I C 0.600 176.727 176.117 0.016 0.000 1.485 93 I CA -0.098 61.220 61.300 0.029 0.000 1.131 93 I CB 0.199 38.153 38.000 -0.077 0.000 1.092 93 I HN 0.010 nan 8.210 nan 0.000 0.410 94 G N 2.112 110.924 108.800 0.019 0.000 2.371 94 G HA2 -0.322 3.638 3.960 0.000 0.000 0.299 94 G HA3 -0.322 3.638 3.960 0.000 0.000 0.299 94 G C 0.094 174.992 174.900 -0.004 0.000 1.014 94 G CA 0.279 45.389 45.100 0.016 0.000 1.097 94 G HN 0.704 nan 8.290 nan 0.000 0.512 95 C N 1.786 121.075 119.300 -0.019 0.000 2.388 95 C HA 0.917 5.377 4.460 0.000 0.000 0.362 95 C C 0.964 175.949 174.990 -0.010 0.000 1.266 95 C CA 0.495 59.497 59.018 -0.027 0.000 2.028 95 C CB 0.263 27.976 27.740 -0.045 0.000 2.440 95 C HN 1.225 nan 8.230 nan 0.000 0.547 96 T N 4.849 119.401 114.554 -0.003 0.000 2.906 96 T HA 0.601 4.951 4.350 0.000 0.000 0.295 96 T C -0.949 173.761 174.700 0.017 0.000 1.061 96 T CA -0.858 61.246 62.100 0.007 0.000 1.000 96 T CB 1.193 70.064 68.868 0.006 0.000 1.103 96 T HN 0.484 nan 8.240 nan 0.000 0.486 97 L N 2.815 124.058 121.223 0.033 0.000 2.305 97 L HA 0.533 4.873 4.340 0.000 0.000 0.281 97 L C 0.094 177.017 176.870 0.088 0.000 1.085 97 L CA -0.261 54.619 54.840 0.067 0.000 0.813 97 L CB 0.611 42.727 42.059 0.095 0.000 1.157 97 L HN 0.763 nan 8.230 nan 0.000 0.436 98 N N 4.324 123.093 118.700 0.114 0.000 2.260 98 N HA 0.654 5.394 4.740 0.000 0.000 0.293 98 N C -1.155 174.479 175.510 0.206 0.000 1.058 98 N CA -0.226 52.873 53.050 0.081 0.000 0.824 98 N CB 2.880 41.386 38.487 0.033 0.000 1.551 98 N HN 0.446 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574