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 2v48_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.174 122.743 120.570 -0.002 0.000 2.499 4 I HA 0.267 4.437 4.170 0.000 0.000 0.296 4 I C -0.194 175.922 176.117 -0.002 0.000 0.992 4 I CA -0.144 61.155 61.300 -0.002 0.000 1.297 4 I CB 1.212 39.210 38.000 -0.002 0.000 1.410 4 I HN 0.002 nan 8.210 nan 0.000 0.507 5 R N 6.329 126.828 120.500 -0.003 0.000 2.500 5 R HA 0.642 4.982 4.340 0.000 0.000 0.299 5 R C -1.758 174.540 176.300 -0.004 0.000 1.038 5 R CA -0.632 55.467 56.100 -0.003 0.000 0.903 5 R CB 0.862 31.160 30.300 -0.002 0.000 1.177 5 R HN 0.602 nan 8.270 nan 0.000 0.455 6 I N 1.172 121.740 120.570 -0.004 0.000 2.355 6 I HA 0.450 4.620 4.170 0.000 0.000 0.288 6 I C -0.845 175.268 176.117 -0.006 0.000 0.999 6 I CA -0.611 60.685 61.300 -0.006 0.000 1.163 6 I CB 1.787 39.783 38.000 -0.006 0.000 1.316 6 I HN 0.378 nan 8.210 nan 0.000 0.454 7 K N 6.902 127.298 120.400 -0.008 0.000 2.292 7 K HA 0.576 4.896 4.320 0.000 0.000 0.270 7 K C -1.286 175.306 176.600 -0.012 0.000 1.062 7 K CA -0.587 55.695 56.287 -0.008 0.000 0.916 7 K CB 1.113 33.608 32.500 -0.008 0.000 1.166 7 K HN 0.478 nan 8.250 nan 0.000 0.458 8 L N 4.102 125.319 121.223 -0.010 0.000 2.268 8 L HA 0.347 4.687 4.340 0.000 0.000 0.289 8 L C 0.552 177.414 176.870 -0.014 0.000 1.064 8 L CA -0.041 54.790 54.840 -0.015 0.000 0.824 8 L CB 0.187 42.239 42.059 -0.013 0.000 1.202 8 L HN 0.457 nan 8.230 nan 0.000 0.433 9 R N 1.245 121.725 120.500 -0.033 0.000 2.751 9 R HA 0.939 5.279 4.340 0.000 0.000 0.217 9 R C 0.382 176.634 176.300 -0.079 0.000 1.436 9 R CA -0.507 55.567 56.100 -0.042 0.000 1.006 9 R CB 0.698 30.957 30.300 -0.069 0.000 2.065 9 R HN 0.700 nan 8.270 nan 0.000 0.525 10 G N -0.905 107.794 108.800 -0.169 0.000 2.240 10 G HA2 -0.063 3.897 3.960 0.000 0.000 0.199 10 G HA3 -0.063 3.897 3.960 0.000 0.000 0.199 10 G C -0.543 174.144 174.900 -0.355 0.000 1.342 10 G CA -0.556 44.371 45.100 -0.289 0.000 1.145 10 G HN 0.474 nan 8.290 nan 0.000 0.477 11 F N -0.213 119.811 119.950 0.123 0.000 2.102 11 F HA 0.358 4.885 4.527 0.000 0.000 0.254 11 F C 0.674 176.604 175.800 0.217 0.000 0.975 11 F CA 0.283 58.382 58.000 0.165 0.000 1.176 11 F CB 0.688 39.745 39.000 0.094 0.000 1.358 11 F HN 0.336 nan 8.300 nan 0.000 0.728 12 D N 0.649 121.235 120.400 0.311 0.000 2.317 12 D HA 0.025 4.665 4.640 0.000 0.000 0.252 12 D C 1.144 177.438 176.300 -0.009 0.000 1.174 12 D CA 0.099 54.194 54.000 0.157 0.000 0.866 12 D CB 0.562 41.405 40.800 0.071 0.000 1.127 12 D HN 0.355 nan 8.370 nan 0.000 0.467 13 H N 3.931 122.857 119.070 -0.240 0.000 2.457 13 H HA -0.065 4.491 4.556 0.000 0.000 0.294 13 H C 1.403 176.632 175.328 -0.165 0.000 1.064 13 H CA 1.020 56.840 56.048 -0.379 0.000 1.330 13 H CB 0.085 29.519 29.762 -0.547 0.000 1.395 13 H HN 0.433 nan 8.280 nan 0.000 0.541 14 K N 1.415 121.384 120.400 -0.717 0.000 2.057 14 K HA -0.121 4.199 4.320 0.000 0.000 0.207 14 K C 2.189 178.666 176.600 -0.205 0.000 1.049 14 K CA 2.070 58.085 56.287 -0.454 0.000 0.931 14 K CB -0.065 32.197 32.500 -0.398 0.000 0.714 14 K HN 0.471 nan 8.250 nan 0.000 0.440 15 T N -0.725 113.739 114.554 -0.150 0.000 3.072 15 T HA -0.047 4.303 4.350 0.000 0.000 0.266 15 T C 1.571 176.235 174.700 -0.059 0.000 1.127 15 T CA 0.377 62.431 62.100 -0.075 0.000 1.107 15 T CB 0.189 69.036 68.868 -0.035 0.000 0.910 15 T HN 0.110 nan 8.240 nan 0.000 0.513 16 L N 0.753 121.931 121.223 -0.074 0.000 2.638 16 L HA 0.358 4.698 4.340 0.000 0.000 0.232 16 L C 1.490 178.333 176.870 -0.045 0.000 1.099 16 L CA 0.947 55.756 54.840 -0.051 0.000 0.883 16 L CB -0.051 41.979 42.059 -0.049 0.000 1.136 16 L HN 0.228 nan 8.230 nan 0.000 0.492 17 D N -0.236 120.129 120.400 -0.059 0.000 2.363 17 D HA 0.008 4.648 4.640 0.000 0.000 0.220 17 D C 1.690 177.972 176.300 -0.030 0.000 0.994 17 D CA 0.992 54.970 54.000 -0.036 0.000 0.890 17 D CB 0.668 41.447 40.800 -0.035 0.000 0.906 17 D HN 0.310 nan 8.370 nan 0.000 0.530 18 A N -0.665 122.133 122.820 -0.036 0.000 1.999 18 A HA 0.081 4.401 4.320 0.000 0.000 0.200 18 A C 2.108 179.679 177.584 -0.022 0.000 1.363 18 A CA 0.662 52.683 52.037 -0.028 0.000 0.844 18 A CB -0.415 18.566 19.000 -0.032 0.000 0.954 18 A HN 0.217 nan 8.150 nan 0.000 0.481 19 S N 0.693 116.379 115.700 -0.024 0.000 2.419 19 S HA -0.007 4.463 4.470 0.000 0.000 0.235 19 S C 1.856 176.447 174.600 -0.015 0.000 1.019 19 S CA 1.435 59.624 58.200 -0.018 0.000 0.982 19 S CB -0.376 62.812 63.200 -0.020 0.000 0.789 19 S HN 0.835 nan 8.310 nan 0.000 0.490 20 A N 1.381 124.193 122.820 -0.014 0.000 1.901 20 A HA 0.125 4.445 4.320 0.000 0.000 0.210 20 A C 2.283 179.862 177.584 -0.008 0.000 1.208 20 A CA 0.879 52.910 52.037 -0.010 0.000 0.644 20 A CB -0.827 18.169 19.000 -0.007 0.000 0.863 20 A HN 0.544 nan 8.150 nan 0.000 0.454 21 Q N -0.143 119.651 119.800 -0.009 0.000 2.152 21 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 21 Q C 2.133 178.128 176.000 -0.008 0.000 0.985 21 Q CA 1.943 57.741 55.803 -0.008 0.000 0.863 21 Q CB -0.109 28.623 28.738 -0.009 0.000 0.904 21 Q HN 0.468 nan 8.270 nan 0.000 0.422 22 K N 1.134 121.528 120.400 -0.010 0.000 1.973 22 K HA -0.103 4.217 4.320 0.000 0.000 0.212 22 K C 1.251 177.847 176.600 -0.007 0.000 1.047 22 K CA 1.155 57.437 56.287 -0.009 0.000 0.937 22 K CB -0.457 32.037 32.500 -0.010 0.000 0.721 22 K HN 0.348 nan 8.250 nan 0.000 0.440 23 I N 2.197 122.763 120.570 -0.007 0.000 2.872 23 I HA -0.115 4.055 4.170 0.000 0.000 0.278 23 I C 0.818 176.932 176.117 -0.005 0.000 1.005 23 I CA -0.015 61.281 61.300 -0.006 0.000 2.196 23 I CB -0.069 37.927 38.000 -0.007 0.000 1.438 23 I HN -0.034 nan 8.210 nan 0.000 0.935 24 V N 0.307 120.218 119.914 -0.005 0.000 3.474 24 V HA -0.055 4.065 4.120 0.000 0.000 0.195 24 V C 1.810 177.902 176.094 -0.003 0.000 1.431 24 V CA 0.208 62.506 62.300 -0.004 0.000 1.268 24 V CB 0.242 32.063 31.823 -0.003 0.000 1.195 24 V HN 0.335 nan 8.190 nan 0.000 0.542 25 E N 1.416 121.613 120.200 -0.004 0.000 2.072 25 E HA -0.047 4.303 4.350 0.000 0.000 0.190 25 E C 1.866 178.464 176.600 -0.003 0.000 0.982 25 E CA 1.401 57.799 56.400 -0.003 0.000 0.803 25 E CB -0.174 29.524 29.700 -0.004 0.000 0.755 25 E HN 0.543 nan 8.360 nan 0.000 0.453 26 A N 0.416 123.234 122.820 -0.004 0.000 2.238 26 A HA 0.326 4.646 4.320 0.000 0.000 0.208 26 A C 1.773 179.355 177.584 -0.003 0.000 1.177 26 A CA 0.845 52.880 52.037 -0.004 0.000 0.804 26 A CB -0.074 18.923 19.000 -0.004 0.000 0.823 26 A HN 0.253 nan 8.150 nan 0.000 0.482 27 A N -0.009 122.809 122.820 -0.003 0.000 1.963 27 A HA 0.217 4.537 4.320 0.000 0.000 0.211 27 A C 2.085 179.667 177.584 -0.002 0.000 1.380 27 A CA 0.670 52.705 52.037 -0.003 0.000 0.690 27 A CB -0.276 18.722 19.000 -0.003 0.000 1.060 27 A HN 0.373 nan 8.150 nan 0.000 0.498 28 R N -0.400 120.098 120.500 -0.002 0.000 2.088 28 R HA -0.104 4.236 4.340 0.000 0.000 0.232 28 R C 2.466 178.765 176.300 -0.002 0.000 1.136 28 R CA 1.726 57.825 56.100 -0.002 0.000 0.926 28 R CB -0.392 29.907 30.300 -0.002 0.000 0.837 28 R HN 0.477 nan 8.270 nan 0.000 0.429 29 R N 1.034 121.533 120.500 -0.002 0.000 2.226 29 R HA -0.122 4.218 4.340 0.000 0.000 0.246 29 R C 0.700 176.999 176.300 -0.002 0.000 1.161 29 R CA 1.806 57.905 56.100 -0.002 0.000 0.997 29 R CB -0.090 30.209 30.300 -0.002 0.000 0.870 29 R HN 0.280 nan 8.270 nan 0.000 0.465 30 S N -1.223 114.475 115.700 -0.002 0.000 2.506 30 S HA 0.471 4.941 4.470 0.000 0.000 0.245 30 S C 0.070 174.669 174.600 -0.002 0.000 1.088 30 S CA -0.126 58.073 58.200 -0.002 0.000 1.099 30 S CB 1.177 64.376 63.200 -0.002 0.000 0.805 30 S HN 0.522 nan 8.310 nan 0.000 0.461 31 G N 0.338 109.137 108.800 -0.002 0.000 2.356 31 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 31 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 31 G C -0.585 174.315 174.900 -0.001 0.000 1.331 31 G CA -0.536 44.563 45.100 -0.001 0.000 0.905 31 G HN 1.000 nan 8.290 nan 0.000 0.587 32 A N 0.235 123.054 122.820 -0.001 0.000 2.591 32 A HA 0.415 4.735 4.320 0.000 0.000 0.244 32 A C 1.074 178.657 177.584 -0.001 0.000 1.031 32 A CA 1.225 53.262 52.037 -0.001 0.000 0.767 32 A CB -0.469 18.530 19.000 -0.001 0.000 0.942 32 A HN 0.879 nan 8.150 nan 0.000 0.514 33 Q N 0.177 119.977 119.800 -0.001 0.000 2.448 33 Q HA 0.112 4.452 4.340 0.000 0.000 0.336 33 Q C 0.046 176.046 176.000 -0.001 0.000 1.277 33 Q CA 0.704 56.506 55.803 -0.001 0.000 1.033 33 Q CB 0.035 28.772 28.738 -0.001 0.000 1.286 33 Q HN 0.589 nan 8.270 nan 0.000 0.448 34 V N -0.240 119.674 119.914 -0.001 0.000 3.155 34 V HA 0.409 4.529 4.120 0.000 0.000 0.313 34 V C -0.544 175.549 176.094 -0.001 0.000 1.162 34 V CA -0.896 61.404 62.300 -0.001 0.000 1.048 34 V CB 2.198 34.020 31.823 -0.001 0.000 1.092 34 V HN 0.901 nan 8.190 nan 0.000 0.447 35 S N 0.623 116.323 115.700 -0.000 0.000 2.422 35 S HA 0.634 5.104 4.470 0.000 0.000 0.308 35 S C 0.435 175.035 174.600 0.000 0.000 1.097 35 S CA -0.088 58.112 58.200 0.000 0.000 1.099 35 S CB 0.802 64.002 63.200 0.000 0.000 0.976 35 S HN 1.389 nan 8.310 nan 0.000 0.471 36 G N 3.098 111.898 108.800 0.001 0.000 2.777 36 G HA2 0.228 4.188 3.960 0.000 0.000 0.286 36 G HA3 0.228 4.188 3.960 0.000 0.000 0.286 36 G C -2.703 172.198 174.900 0.002 0.000 1.283 36 G CA -1.092 44.009 45.100 0.001 0.000 1.060 36 G HN 0.590 nan 8.290 nan 0.000 0.641 37 P HA 0.197 nan 4.420 nan 0.000 0.267 37 P C -0.277 177.027 177.300 0.007 0.000 1.328 37 P CA 0.346 63.448 63.100 0.003 0.000 0.990 37 P CB -0.145 31.557 31.700 0.003 0.000 1.168 38 I N 2.399 122.973 120.570 0.007 0.000 2.382 38 I HA 0.591 4.761 4.170 0.000 0.000 0.285 38 I C -2.745 173.381 176.117 0.015 0.000 1.007 38 I CA -3.152 58.154 61.300 0.010 0.000 1.142 38 I CB 2.525 40.529 38.000 0.007 0.000 1.289 38 I HN 0.049 nan 8.210 nan 0.000 0.453 39 P HA 0.303 nan 4.420 nan 0.000 0.297 39 P C -0.574 176.743 177.300 0.029 0.000 1.342 39 P CA -0.481 62.639 63.100 0.033 0.000 0.801 39 P CB 1.616 33.343 31.700 0.046 0.000 0.920 40 L N 4.372 125.610 121.223 0.025 0.000 2.475 40 L HA 0.622 4.962 4.340 0.000 0.000 0.253 40 L C -2.216 174.665 176.870 0.017 0.000 1.198 40 L CA -1.969 52.881 54.840 0.016 0.000 0.814 40 L CB -1.481 40.584 42.059 0.010 0.000 1.134 40 L HN 0.212 nan 8.230 nan 0.000 0.478 41 P HA -0.015 nan 4.420 nan 0.000 0.263 41 P C -0.559 176.733 177.300 -0.013 0.000 1.175 41 P CA 0.167 63.264 63.100 -0.004 0.000 0.761 41 P CB -0.019 31.676 31.700 -0.010 0.000 0.794 42 T N 4.002 118.537 114.554 -0.032 0.000 2.882 42 T HA 0.306 4.656 4.350 0.000 0.000 0.287 42 T C 0.740 175.387 174.700 -0.087 0.000 1.014 42 T CA -0.618 61.433 62.100 -0.082 0.000 1.049 42 T CB 0.629 69.388 68.868 -0.182 0.000 1.001 42 T HN 0.308 nan 8.240 nan 0.000 0.525 43 R N 0.457 120.900 120.500 -0.095 0.000 2.608 43 R HA 0.846 5.186 4.340 0.000 0.000 0.255 43 R C -0.856 175.389 176.300 -0.091 0.000 1.086 43 R CA -0.822 55.237 56.100 -0.068 0.000 1.125 43 R CB 1.071 31.349 30.300 -0.036 0.000 1.193 43 R HN 0.417 nan 8.270 nan 0.000 0.553 44 V N 0.814 120.684 119.914 -0.074 0.000 2.966 44 V HA 0.294 4.414 4.120 0.000 0.000 0.288 44 V C -1.441 174.583 176.094 -0.117 0.000 1.380 44 V CA -0.759 61.480 62.300 -0.101 0.000 0.966 44 V CB 2.477 34.231 31.823 -0.115 0.000 1.115 44 V HN 0.558 nan 8.190 nan 0.000 0.436 45 R N 4.769 125.150 120.500 -0.198 0.000 2.312 45 R HA 0.457 4.797 4.340 0.000 0.000 0.310 45 R C -0.080 175.891 176.300 -0.547 0.000 1.064 45 R CA -0.401 55.499 56.100 -0.333 0.000 0.983 45 R CB 1.170 31.235 30.300 -0.392 0.000 1.139 45 R HN 0.609 nan 8.270 nan 0.000 0.536 46 R N 2.581 122.894 120.500 -0.313 0.000 3.541 46 R HA 0.124 4.464 4.340 0.000 0.000 0.277 46 R C -0.083 176.169 176.300 -0.081 0.000 1.539 46 R CA -0.249 55.710 56.100 -0.235 0.000 1.338 46 R CB -0.275 29.940 30.300 -0.141 0.000 1.343 46 R HN 0.206 nan 8.270 nan 0.000 0.623 47 F N -0.803 119.198 119.950 0.084 0.000 2.484 47 F HA 0.319 4.846 4.527 0.000 0.000 0.360 47 F C 0.364 176.215 175.800 0.086 0.000 1.101 47 F CA -0.981 57.070 58.000 0.085 0.000 1.251 47 F CB 0.139 39.187 39.000 0.080 0.000 1.132 47 F HN -0.222 nan 8.300 nan 0.000 0.570 48 T N 2.022 116.753 114.554 0.295 0.000 2.927 48 T HA 0.815 5.165 4.350 0.000 0.000 0.286 48 T C -0.809 173.901 174.700 0.016 0.000 1.040 48 T CA -0.794 61.353 62.100 0.078 0.000 1.010 48 T CB 2.190 70.971 68.868 -0.145 0.000 1.177 48 T HN 0.605 nan 8.240 nan 0.000 0.546 49 V N 1.637 121.505 119.914 -0.077 0.000 3.077 49 V HA 0.335 4.455 4.120 0.000 0.000 0.299 49 V C -0.924 175.124 176.094 -0.076 0.000 1.276 49 V CA -1.210 61.063 62.300 -0.045 0.000 0.993 49 V CB 2.265 34.096 31.823 0.013 0.000 1.076 49 V HN 0.902 nan 8.190 nan 0.000 0.434 50 I N 1.634 122.177 120.570 -0.045 0.000 2.483 50 I HA 0.311 4.481 4.170 0.000 0.000 0.291 50 I C 1.450 177.567 176.117 -0.001 0.000 1.112 50 I CA 0.336 61.616 61.300 -0.033 0.000 1.350 50 I CB -0.690 37.300 38.000 -0.016 0.000 1.419 50 I HN 0.723 nan 8.210 nan 0.000 0.523 51 R N 4.709 125.197 120.500 -0.020 0.000 2.222 51 R HA -0.184 4.156 4.340 0.000 0.000 0.235 51 R C 1.352 177.675 176.300 0.038 0.000 1.112 51 R CA 1.891 57.990 56.100 -0.001 0.000 0.897 51 R CB -0.834 29.447 30.300 -0.032 0.000 0.882 51 R HN 0.884 nan 8.270 nan 0.000 0.429 52 G N 0.579 109.411 108.800 0.054 0.000 2.562 52 G HA2 0.009 3.969 3.960 0.000 0.000 0.233 52 G HA3 0.009 3.969 3.960 0.000 0.000 0.233 52 G C -1.553 173.454 174.900 0.178 0.000 1.266 52 G CA -0.871 44.318 45.100 0.148 0.000 0.852 52 G HN 0.232 nan 8.290 nan 0.000 0.581 53 P HA -0.078 nan 4.420 nan 0.000 0.214 53 P C 1.432 178.863 177.300 0.218 0.000 1.162 53 P CA 0.739 63.938 63.100 0.164 0.000 0.871 53 P CB 0.178 31.962 31.700 0.140 0.000 0.783 54 F N 0.908 120.883 119.950 0.042 0.000 2.135 54 F HA 0.269 4.796 4.527 0.000 0.000 0.280 54 F C 0.702 176.441 175.800 -0.102 0.000 1.109 54 F CA 0.809 58.790 58.000 -0.032 0.000 1.163 54 F CB -0.182 38.788 39.000 -0.050 0.000 1.062 54 F HN -0.316 nan 8.300 nan 0.000 0.496 55 K N 0.396 120.444 120.400 -0.586 0.000 2.601 55 K HA 0.252 4.572 4.320 0.000 0.000 0.249 55 K C -1.585 174.488 176.600 -0.878 0.000 0.966 55 K CA -0.423 55.417 56.287 -0.745 0.000 0.827 55 K CB 1.305 33.260 32.500 -0.909 0.000 1.178 55 K HN 0.344 nan 8.250 nan 0.000 0.437 56 H N 2.028 121.021 119.070 -0.129 0.000 3.681 56 H HA 0.034 4.590 4.556 0.000 0.000 0.204 56 H C 0.512 175.793 175.328 -0.078 0.000 1.268 56 H CA -0.487 55.514 56.048 -0.078 0.000 1.259 56 H CB 0.500 30.235 29.762 -0.045 0.000 2.725 56 H HN 0.416 nan 8.280 nan 0.000 0.526 57 K N 0.600 120.979 120.400 -0.035 0.000 2.296 57 K HA -0.166 4.154 4.320 0.000 0.000 0.206 57 K C 0.412 176.997 176.600 -0.024 0.000 1.042 57 K CA 1.381 57.643 56.287 -0.042 0.000 0.934 57 K CB 0.139 32.605 32.500 -0.058 0.000 0.727 57 K HN 0.540 nan 8.250 nan 0.000 0.480 58 D N -0.558 119.843 120.400 0.000 0.000 2.478 58 D HA 0.049 4.689 4.640 0.000 0.000 0.263 58 D C -0.336 175.951 176.300 -0.021 0.000 1.153 58 D CA 0.261 54.252 54.000 -0.014 0.000 1.038 58 D CB 0.868 41.664 40.800 -0.007 0.000 1.120 58 D HN 0.113 nan 8.370 nan 0.000 0.564 59 S N 0.016 115.690 115.700 -0.042 0.000 3.552 59 S HA -0.232 4.239 4.470 0.000 0.000 0.351 59 S C -0.004 174.552 174.600 -0.074 0.000 0.819 59 S CA 0.784 58.949 58.200 -0.058 0.000 1.345 59 S CB -0.791 62.379 63.200 -0.051 0.000 1.425 59 S HN 0.513 nan 8.310 nan 0.000 0.546 60 R N 2.335 122.762 120.500 -0.121 0.000 3.412 60 R HA 0.827 5.167 4.340 0.000 0.000 0.216 60 R C -0.252 175.931 176.300 -0.194 0.000 1.677 60 R CA -0.957 55.052 56.100 -0.150 0.000 0.931 60 R CB 0.578 30.760 30.300 -0.196 0.000 2.019 60 R HN 0.735 nan 8.270 nan 0.000 0.537 61 E N 0.961 120.990 120.200 -0.285 0.000 2.506 61 E HA 0.136 4.486 4.350 0.000 0.000 0.308 61 E C -1.772 174.535 176.600 -0.487 0.000 0.931 61 E CA -0.344 55.863 56.400 -0.322 0.000 0.800 61 E CB 1.013 30.543 29.700 -0.284 0.000 1.292 61 E HN 0.664 nan 8.360 nan 0.000 0.401 62 H N 2.620 121.425 119.070 -0.441 0.000 2.499 62 H HA 0.577 5.133 4.556 0.000 0.000 0.340 62 H C -0.710 174.335 175.328 -0.472 0.000 1.148 62 H CA -0.976 54.828 56.048 -0.406 0.000 1.215 62 H CB 1.072 30.744 29.762 -0.151 0.000 1.529 62 H HN 0.106 nan 8.280 nan 0.000 0.510 63 F N 0.460 120.526 119.950 0.193 0.000 2.575 63 F HA 0.295 4.822 4.527 0.000 0.000 0.330 63 F C 0.066 175.770 175.800 -0.159 0.000 1.056 63 F CA -1.126 56.908 58.000 0.057 0.000 0.964 63 F CB 1.951 41.045 39.000 0.157 0.000 1.258 63 F HN 0.672 nan 8.300 nan 0.000 0.484 64 E N 0.897 121.104 120.200 0.011 0.000 2.274 64 E HA 0.490 4.840 4.350 0.000 0.000 0.269 64 E C -1.931 174.577 176.600 -0.153 0.000 0.891 64 E CA -0.982 55.301 56.400 -0.196 0.000 0.784 64 E CB 2.133 31.737 29.700 -0.161 0.000 1.225 64 E HN 0.511 nan 8.360 nan 0.000 0.412 65 L N 3.764 124.854 121.223 -0.223 0.000 2.312 65 L HA 0.285 4.625 4.340 0.000 0.000 0.287 65 L C -0.250 176.600 176.870 -0.034 0.000 1.091 65 L CA -0.057 54.717 54.840 -0.110 0.000 0.846 65 L CB 0.043 42.067 42.059 -0.057 0.000 1.219 65 L HN 0.533 nan 8.230 nan 0.000 0.439 66 R N 3.472 123.969 120.500 -0.004 0.000 2.325 66 R HA 0.179 4.519 4.340 0.000 0.000 0.323 66 R C -0.289 176.012 176.300 0.002 0.000 1.177 66 R CA -0.096 55.961 56.100 -0.073 0.000 1.018 66 R CB -0.140 30.106 30.300 -0.089 0.000 1.070 66 R HN 0.537 nan 8.270 nan 0.000 0.495 67 T N 3.931 118.476 114.554 -0.016 0.000 2.997 67 T HA 0.119 4.469 4.350 0.000 0.000 0.311 67 T C -0.199 174.451 174.700 -0.084 0.000 1.079 67 T CA -0.482 61.639 62.100 0.035 0.000 0.982 67 T CB -0.128 68.765 68.868 0.042 0.000 1.032 67 T HN 0.437 nan 8.240 nan 0.000 0.581 68 H N 2.199 121.291 119.070 0.038 0.000 2.607 68 H HA 0.359 4.915 4.556 0.000 0.000 0.367 68 H C 0.604 175.925 175.328 -0.013 0.000 1.181 68 H CA -0.218 55.840 56.048 0.017 0.000 1.402 68 H CB 0.501 30.289 29.762 0.042 0.000 1.474 68 H HN 0.366 nan 8.280 nan 0.000 0.596 69 N N 1.873 120.643 118.700 0.117 0.000 2.607 69 N HA 0.146 4.886 4.740 0.000 0.000 0.271 69 N C -0.974 174.566 175.510 0.050 0.000 1.142 69 N CA -0.512 52.568 53.050 0.051 0.000 0.810 69 N CB 1.851 40.349 38.487 0.018 0.000 1.306 69 N HN 0.481 nan 8.380 nan 0.000 0.536 70 R N 1.891 122.416 120.500 0.042 0.000 2.346 70 R HA 0.526 4.866 4.340 0.000 0.000 0.311 70 R C -1.069 175.239 176.300 0.013 0.000 0.983 70 R CA -0.544 55.573 56.100 0.029 0.000 0.880 70 R CB 0.966 31.280 30.300 0.024 0.000 1.100 70 R HN 0.309 nan 8.270 nan 0.000 0.453 71 L N 4.235 125.464 121.223 0.010 0.000 2.323 71 L HA 0.674 5.014 4.340 0.000 0.000 0.265 71 L C -1.539 175.333 176.870 0.003 0.000 1.012 71 L CA -0.726 54.116 54.840 0.005 0.000 0.820 71 L CB 2.467 44.529 42.059 0.004 0.000 1.334 71 L HN 0.438 nan 8.230 nan 0.000 0.427 72 V N 2.606 122.521 119.914 0.001 0.000 2.852 72 V HA 0.531 4.651 4.120 0.000 0.000 0.300 72 V C -1.765 174.329 176.094 -0.001 0.000 1.205 72 V CA -0.787 61.513 62.300 -0.000 0.000 0.940 72 V CB 2.263 34.085 31.823 -0.001 0.000 1.047 72 V HN 0.786 nan 8.190 nan 0.000 0.429 73 D N 3.689 124.088 120.400 -0.001 0.000 2.819 73 D HA 0.557 5.197 4.640 0.000 0.000 0.232 73 D C -0.418 175.881 176.300 -0.001 0.000 1.160 73 D CA -0.279 53.720 54.000 -0.001 0.000 0.858 73 D CB 2.772 43.571 40.800 -0.001 0.000 1.610 73 D HN 0.621 nan 8.370 nan 0.000 0.481 74 I N -0.838 119.731 120.570 -0.001 0.000 2.612 74 I HA 0.370 4.540 4.170 0.000 0.000 0.295 74 I C 1.758 177.874 176.117 -0.001 0.000 1.011 74 I CA -0.816 60.483 61.300 -0.001 0.000 1.326 74 I CB 1.220 39.219 38.000 -0.002 0.000 1.427 74 I HN 0.428 nan 8.210 nan 0.000 0.537 75 I N 1.054 121.624 120.570 -0.001 0.000 2.233 75 I HA 0.112 4.282 4.170 0.000 0.000 0.243 75 I C 0.418 176.534 176.117 -0.001 0.000 1.093 75 I CA 1.159 62.458 61.300 -0.001 0.000 1.380 75 I CB -0.198 37.801 38.000 -0.001 0.000 1.067 75 I HN 0.739 nan 8.210 nan 0.000 0.413 76 N N 0.758 119.457 118.700 -0.001 0.000 2.287 76 N HA 0.407 5.147 4.740 0.000 0.000 0.289 76 N C -2.883 172.627 175.510 -0.001 0.000 1.066 76 N CA -2.129 50.921 53.050 -0.001 0.000 0.841 76 N CB 2.205 40.692 38.487 -0.001 0.000 1.599 76 N HN -0.074 nan 8.380 nan 0.000 0.476 77 P HA 0.066 nan 4.420 nan 0.000 0.263 77 P C -1.217 176.083 177.300 -0.001 0.000 1.345 77 P CA 0.017 63.116 63.100 -0.001 0.000 1.119 77 P CB -0.256 31.443 31.700 -0.001 0.000 1.363 78 N N 4.476 123.175 118.700 -0.001 0.000 2.422 78 N HA 0.104 4.844 4.740 0.000 0.000 0.264 78 N C 1.188 176.698 175.510 -0.001 0.000 1.063 78 N CA -0.497 52.552 53.050 -0.001 0.000 0.959 78 N CB 0.878 39.364 38.487 -0.001 0.000 1.087 78 N HN 0.163 nan 8.380 nan 0.000 0.483 79 R N 1.251 121.750 120.500 -0.001 0.000 2.395 79 R HA -0.073 4.267 4.340 0.000 0.000 0.202 79 R C 0.770 177.069 176.300 -0.001 0.000 1.088 79 R CA 0.452 56.551 56.100 -0.001 0.000 1.090 79 R CB -0.359 29.941 30.300 -0.001 0.000 0.876 79 R HN 0.416 nan 8.270 nan 0.000 0.477 80 K N 0.405 120.804 120.400 -0.001 0.000 2.493 80 K HA 0.056 4.376 4.320 0.000 0.000 0.207 80 K C 0.442 177.041 176.600 -0.002 0.000 1.033 80 K CA 0.321 56.607 56.287 -0.001 0.000 1.161 80 K CB 0.279 32.779 32.500 -0.001 0.000 0.873 80 K HN 0.158 nan 8.250 nan 0.000 0.491 81 T N -3.646 110.907 114.554 -0.002 0.000 3.123 81 T HA 0.141 4.491 4.350 0.000 0.000 0.259 81 T C 1.152 175.851 174.700 -0.002 0.000 0.871 81 T CA -0.299 61.800 62.100 -0.002 0.000 0.857 81 T CB -0.214 68.653 68.868 -0.002 0.000 1.267 81 T HN -0.028 nan 8.240 nan 0.000 0.556 82 I N 2.112 122.681 120.570 -0.002 0.000 2.850 82 I HA 0.079 4.249 4.170 0.000 0.000 0.266 82 I C 2.058 178.173 176.117 -0.002 0.000 1.257 82 I CA 1.250 62.549 61.300 -0.002 0.000 1.465 82 I CB -0.892 37.107 38.000 -0.002 0.000 1.091 82 I HN 0.508 nan 8.210 nan 0.000 0.467 83 E N 0.164 120.363 120.200 -0.002 0.000 2.175 83 E HA -0.102 4.248 4.350 0.000 0.000 0.195 83 E C 1.934 178.533 176.600 -0.002 0.000 0.934 83 E CA 0.075 56.473 56.400 -0.002 0.000 0.870 83 E CB 0.321 30.020 29.700 -0.002 0.000 0.838 83 E HN 0.233 nan 8.360 nan 0.000 0.474 84 Q N 0.915 120.714 119.800 -0.002 0.000 1.857 84 Q HA -0.175 4.165 4.340 0.000 0.000 0.237 84 Q C 2.230 178.228 176.000 -0.003 0.000 1.004 84 Q CA 2.245 58.046 55.803 -0.003 0.000 0.881 84 Q CB -0.282 28.454 28.738 -0.003 0.000 0.946 84 Q HN 0.265 nan 8.270 nan 0.000 0.421 85 L N -0.717 120.504 121.223 -0.003 0.000 1.988 85 L HA -0.150 4.190 4.340 0.000 0.000 0.207 85 L C 2.483 179.350 176.870 -0.004 0.000 1.071 85 L CA 1.094 55.932 54.840 -0.004 0.000 0.744 85 L CB -0.562 41.495 42.059 -0.004 0.000 0.893 85 L HN 0.433 nan 8.230 nan 0.000 0.433 86 M N 0.760 120.358 119.600 -0.004 0.000 2.254 86 M HA -0.226 4.254 4.480 0.000 0.000 0.252 86 M C 0.997 177.295 176.300 -0.003 0.000 1.094 86 M CA 2.276 57.574 55.300 -0.003 0.000 1.053 86 M CB -0.593 32.005 32.600 -0.003 0.000 1.371 86 M HN 0.396 nan 8.290 nan 0.000 0.405 87 T N -3.282 111.270 114.554 -0.003 0.000 3.967 87 T HA 0.391 4.742 4.350 0.000 0.000 0.262 87 T C -0.064 174.634 174.700 -0.003 0.000 0.966 87 T CA -0.540 61.558 62.100 -0.003 0.000 1.169 87 T CB -0.338 68.528 68.868 -0.002 0.000 1.038 87 T HN 0.224 nan 8.240 nan 0.000 0.541 88 L N 1.358 122.579 121.223 -0.004 0.000 3.066 88 L HA 0.425 4.765 4.340 0.000 0.000 0.265 88 L C -0.289 176.578 176.870 -0.005 0.000 1.232 88 L CA -0.164 54.674 54.840 -0.004 0.000 1.031 88 L CB 0.116 42.173 42.059 -0.004 0.000 1.379 88 L HN 0.252 nan 8.230 nan 0.000 0.563 89 D N 1.799 122.197 120.400 -0.004 0.000 2.661 89 D HA -0.025 4.615 4.640 0.000 0.000 0.244 89 D C -0.084 176.214 176.300 -0.005 0.000 1.196 89 D CA 0.820 54.817 54.000 -0.005 0.000 0.881 89 D CB 0.958 41.755 40.800 -0.004 0.000 1.141 89 D HN 0.063 nan 8.370 nan 0.000 0.530 90 L N 5.365 126.584 121.223 -0.006 0.000 2.439 90 L HA 0.173 4.513 4.340 0.000 0.000 0.264 90 L C -1.959 174.907 176.870 -0.007 0.000 1.531 90 L CA -0.710 54.127 54.840 -0.005 0.000 0.727 90 L CB 0.959 43.015 42.059 -0.005 0.000 0.952 90 L HN 0.272 nan 8.230 nan 0.000 0.521 91 P HA 0.524 nan 4.420 nan 0.000 0.307 91 P C 0.239 177.537 177.300 -0.003 0.000 1.371 91 P CA 0.643 63.738 63.100 -0.007 0.000 0.850 91 P CB 1.269 32.963 31.700 -0.009 0.000 2.144 92 T N -3.981 110.574 114.554 0.002 0.000 3.680 92 T HA 0.318 4.668 4.350 0.000 0.000 0.299 92 T C 0.501 175.213 174.700 0.021 0.000 0.922 92 T CA 0.784 62.890 62.100 0.010 0.000 1.100 92 T CB -0.597 68.278 68.868 0.012 0.000 1.149 92 T HN 0.588 nan 8.240 nan 0.000 0.507 93 G N 1.682 110.495 108.800 0.021 0.000 5.473 93 G HA2 0.431 4.391 3.960 0.000 0.000 0.206 93 G HA3 0.431 4.391 3.960 0.000 0.000 0.206 93 G C -0.474 174.425 174.900 -0.003 0.000 0.904 93 G CA 0.072 45.190 45.100 0.030 0.000 0.697 93 G HN 0.473 nan 8.290 nan 0.000 0.279 94 V N 0.059 119.962 119.914 -0.018 0.000 3.134 94 V HA 0.734 4.854 4.120 0.000 0.000 0.313 94 V C 0.031 176.094 176.094 -0.053 0.000 1.069 94 V CA -0.559 61.713 62.300 -0.046 0.000 1.048 94 V CB 1.928 33.733 31.823 -0.031 0.000 1.119 94 V HN 0.329 nan 8.190 nan 0.000 0.461 95 E N 2.333 122.491 120.200 -0.069 0.000 2.224 95 E HA 0.613 4.963 4.350 0.000 0.000 0.265 95 E C -1.319 175.254 176.600 -0.044 0.000 0.878 95 E CA -0.510 55.854 56.400 -0.059 0.000 0.759 95 E CB 1.303 30.953 29.700 -0.083 0.000 1.164 95 E HN 0.575 nan 8.360 nan 0.000 0.414 96 I N 0.680 121.232 120.570 -0.030 0.000 2.647 96 I HA 0.664 4.834 4.170 0.000 0.000 0.295 96 I C -0.591 175.516 176.117 -0.017 0.000 1.078 96 I CA -0.798 60.489 61.300 -0.022 0.000 1.048 96 I CB 1.769 39.759 38.000 -0.017 0.000 1.239 96 I HN 0.416 nan 8.210 nan 0.000 0.421 97 E N 4.061 124.253 120.200 -0.014 0.000 2.320 97 E HA 0.757 5.107 4.350 0.000 0.000 0.264 97 E C -1.175 175.420 176.600 -0.008 0.000 0.923 97 E CA -0.727 55.667 56.400 -0.011 0.000 0.796 97 E CB 3.190 32.884 29.700 -0.011 0.000 1.262 97 E HN 0.577 nan 8.360 nan 0.000 0.428 98 I N 0.336 120.903 120.570 -0.006 0.000 2.865 98 I HA 0.386 4.556 4.170 0.000 0.000 0.302 98 I C -0.042 176.073 176.117 -0.004 0.000 1.140 98 I CA -0.686 60.611 61.300 -0.005 0.000 1.021 98 I CB 1.684 39.681 38.000 -0.005 0.000 1.233 98 I HN 0.128 nan 8.210 nan 0.000 0.427 99 K N 0.963 121.361 120.400 -0.003 0.000 2.213 99 K HA 0.766 5.086 4.320 0.000 0.000 0.254 99 K C -0.688 175.911 176.600 -0.002 0.000 1.062 99 K CA -0.617 55.668 56.287 -0.003 0.000 0.884 99 K CB 1.879 34.377 32.500 -0.002 0.000 1.437 99 K HN 0.684 nan 8.250 nan 0.000 0.464 100 T N -2.163 112.390 114.554 -0.002 0.000 3.658 100 T HA 0.648 4.998 4.350 0.000 0.000 0.245 100 T C -0.069 174.630 174.700 -0.001 0.000 1.292 100 T CA -0.265 61.834 62.100 -0.001 0.000 1.598 100 T CB -0.646 68.221 68.868 -0.001 0.000 0.861 100 T HN 0.593 nan 8.240 nan 0.000 0.663 101 V N 0.000 119.913 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556