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 2o4s_1_B 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.945 120.760 119.800 0.025 0.000 2.333 2 Q HA 0.692 5.033 4.340 0.001 0.000 0.265 2 Q C -1.196 174.823 176.000 0.032 0.000 0.989 2 Q CA -0.574 55.245 55.803 0.026 0.000 0.842 2 Q CB 0.917 29.675 28.738 0.034 0.000 1.262 2 Q HN 0.410 nan 8.270 nan 0.000 0.451 3 I N 4.268 124.852 120.570 0.024 0.000 2.382 3 I HA 0.262 4.433 4.170 0.001 0.000 0.286 3 I C 0.453 176.586 176.117 0.025 0.000 1.002 3 I CA -0.702 60.614 61.300 0.027 0.000 1.135 3 I CB 1.777 39.782 38.000 0.009 0.000 1.288 3 I HN 0.726 nan 8.210 nan 0.000 0.448 4 T N 3.618 118.208 114.554 0.060 0.000 2.788 4 T HA 0.465 4.816 4.350 0.001 0.000 0.280 4 T C 0.471 175.151 174.700 -0.034 0.000 0.984 4 T CA -0.516 61.610 62.100 0.043 0.000 0.972 4 T CB 1.344 70.345 68.868 0.222 0.000 1.039 4 T HN 0.493 nan 8.240 nan 0.000 0.530 5 L N -0.610 120.469 121.223 -0.240 0.000 3.122 5 L HA 0.327 4.667 4.340 0.001 0.000 0.274 5 L C 1.055 177.750 176.870 -0.292 0.000 1.222 5 L CA -0.553 54.138 54.840 -0.248 0.000 1.028 5 L CB -0.074 41.818 42.059 -0.279 0.000 1.386 5 L HN 0.757 nan 8.230 nan 0.000 0.578 6 W N 1.205 122.498 121.300 -0.012 0.000 2.392 6 W HA -0.057 4.601 4.660 -0.004 0.000 0.279 6 W C 1.060 177.573 176.519 -0.011 0.000 1.225 6 W CA 0.485 57.823 57.345 -0.012 0.000 1.233 6 W CB -0.019 29.436 29.460 -0.009 0.000 1.122 6 W HN -0.004 nan 8.180 nan 0.000 0.561 7 K N -0.202 120.298 120.400 0.167 0.000 2.346 7 K HA 0.441 4.762 4.320 0.001 0.000 0.238 7 K C -0.094 176.526 176.600 0.034 0.000 1.039 7 K CA -1.207 55.134 56.287 0.090 0.000 0.861 7 K CB 1.335 33.888 32.500 0.087 0.000 1.278 7 K HN -0.352 nan 8.250 nan 0.000 0.460 8 R N 2.067 122.579 120.500 0.019 0.000 2.570 8 R HA 0.036 4.376 4.340 0.001 0.000 0.277 8 R C -1.971 174.331 176.300 0.003 0.000 1.039 8 R CA -1.068 55.032 56.100 0.001 0.000 1.065 8 R CB -0.076 30.224 30.300 -0.000 0.000 0.964 8 R HN 0.316 nan 8.270 nan 0.000 0.428 9 P HA 0.070 nan 4.420 nan 0.000 0.237 9 P C -0.732 176.566 177.300 -0.005 0.000 1.788 9 P CA 0.206 63.302 63.100 -0.006 0.000 1.061 9 P CB 0.069 31.758 31.700 -0.018 0.000 1.967 10 L N 2.744 123.968 121.223 0.002 0.000 2.312 10 L HA 0.515 4.856 4.340 0.001 0.000 0.281 10 L C 0.891 177.764 176.870 0.005 0.000 1.070 10 L CA -0.828 54.013 54.840 0.002 0.000 0.805 10 L CB 1.545 43.606 42.059 0.004 0.000 1.174 10 L HN 0.096 nan 8.230 nan 0.000 0.434 11 V N -0.800 119.116 119.914 0.003 0.000 3.160 11 V HA 0.614 4.734 4.120 0.001 0.000 0.310 11 V C -0.159 175.940 176.094 0.008 0.000 1.181 11 V CA -0.668 61.636 62.300 0.007 0.000 1.047 11 V CB 1.933 33.759 31.823 0.006 0.000 1.068 11 V HN 0.638 nan 8.190 nan 0.000 0.441 12 T N 3.800 118.361 114.554 0.012 0.000 2.806 12 T HA 0.696 5.046 4.350 0.001 0.000 0.290 12 T C 0.000 174.708 174.700 0.013 0.000 0.966 12 T CA 0.075 62.181 62.100 0.011 0.000 1.060 12 T CB 0.600 69.475 68.868 0.012 0.000 0.927 12 T HN 0.930 nan 8.240 nan 0.000 0.485 13 I N -0.256 120.319 120.570 0.008 0.000 2.910 13 I HA 0.800 4.971 4.170 0.001 0.000 0.310 13 I C -0.590 175.529 176.117 0.004 0.000 1.043 13 I CA -1.290 60.015 61.300 0.009 0.000 1.053 13 I CB 2.105 40.108 38.000 0.004 0.000 1.242 13 I HN 0.367 nan 8.210 nan 0.000 0.452 14 K N 4.335 124.737 120.400 0.005 0.000 2.426 14 K HA 0.719 5.039 4.320 0.001 0.000 0.254 14 K C -1.867 174.729 176.600 -0.007 0.000 0.936 14 K CA -0.689 55.597 56.287 -0.002 0.000 0.801 14 K CB 2.312 34.813 32.500 0.001 0.000 1.139 14 K HN 0.833 nan 8.250 nan 0.000 0.424 15 I N 2.566 123.127 120.570 -0.016 0.000 2.644 15 I HA 0.352 4.522 4.170 0.001 0.000 0.291 15 I C 0.230 176.326 176.117 -0.035 0.000 1.180 15 I CA -0.004 61.280 61.300 -0.026 0.000 1.040 15 I CB 1.872 39.852 38.000 -0.034 0.000 1.255 15 I HN 0.872 nan 8.210 nan 0.000 0.422 16 G N 4.721 113.499 108.800 -0.037 0.000 2.341 16 G HA2 -0.125 3.835 3.960 0.001 0.000 0.292 16 G HA3 -0.125 3.835 3.960 0.001 0.000 0.292 16 G C 1.050 175.934 174.900 -0.027 0.000 1.021 16 G CA 0.633 45.711 45.100 -0.038 0.000 0.905 16 G HN 2.117 nan 8.290 nan 0.000 0.508 17 G N -2.117 106.672 108.800 -0.019 0.000 2.184 17 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 17 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 17 G C 0.237 175.129 174.900 -0.014 0.000 0.975 17 G CA 1.192 46.284 45.100 -0.014 0.000 0.642 17 G HN 1.309 nan 8.290 nan 0.000 0.536 18 Q N -0.363 119.427 119.800 -0.017 0.000 2.309 18 Q HA 0.716 5.057 4.340 0.001 0.000 0.264 18 Q C 0.098 176.090 176.000 -0.013 0.000 1.008 18 Q CA -0.836 54.958 55.803 -0.016 0.000 0.853 18 Q CB 2.016 30.741 28.738 -0.021 0.000 1.314 18 Q HN 0.320 nan 8.270 nan 0.000 0.448 19 L N 2.385 123.602 121.223 -0.010 0.000 2.326 19 L HA 0.450 4.790 4.340 0.001 0.000 0.278 19 L C -0.116 176.749 176.870 -0.008 0.000 1.092 19 L CA -0.146 54.690 54.840 -0.007 0.000 0.810 19 L CB 0.517 42.574 42.059 -0.003 0.000 1.153 19 L HN 0.478 nan 8.230 nan 0.000 0.439 20 K N 1.927 122.322 120.400 -0.008 0.000 2.444 20 K HA 0.423 4.743 4.320 0.001 0.000 0.252 20 K C -1.140 175.457 176.600 -0.005 0.000 0.993 20 K CA -0.883 55.399 56.287 -0.009 0.000 0.847 20 K CB 2.587 35.079 32.500 -0.013 0.000 1.340 20 K HN 0.439 nan 8.250 nan 0.000 0.446 21 E N 0.872 121.068 120.200 -0.005 0.000 2.216 21 E HA 0.560 4.910 4.350 0.001 0.000 0.279 21 E C -1.520 175.077 176.600 -0.005 0.000 0.997 21 E CA -0.577 55.821 56.400 -0.003 0.000 0.817 21 E CB 1.270 30.968 29.700 -0.002 0.000 1.096 21 E HN 0.614 nan 8.360 nan 0.000 0.393 22 A N 3.862 126.679 122.820 -0.004 0.000 2.572 22 A HA 0.480 4.801 4.320 0.001 0.000 0.295 22 A C -1.792 175.788 177.584 -0.007 0.000 1.072 22 A CA -0.794 51.239 52.037 -0.007 0.000 0.691 22 A CB 1.322 20.318 19.000 -0.007 0.000 1.291 22 A HN 0.570 nan 8.150 nan 0.000 0.404 23 L N 1.648 122.865 121.223 -0.010 0.000 2.276 23 L HA 0.515 4.855 4.340 0.001 0.000 0.286 23 L C -0.611 176.250 176.870 -0.015 0.000 1.061 23 L CA -0.219 54.613 54.840 -0.013 0.000 0.807 23 L CB 0.538 42.588 42.059 -0.015 0.000 1.177 23 L HN 0.579 nan 8.230 nan 0.000 0.429 24 L N 5.126 126.339 121.223 -0.017 0.000 2.385 24 L HA 0.232 4.572 4.340 0.001 0.000 0.281 24 L C -0.425 176.431 176.870 -0.023 0.000 1.106 24 L CA 0.051 54.878 54.840 -0.021 0.000 0.856 24 L CB 0.165 42.209 42.059 -0.025 0.000 1.186 24 L HN 0.606 nan 8.230 nan 0.000 0.453 25 D N 1.934 122.321 120.400 -0.022 0.000 2.440 25 D HA 0.111 4.752 4.640 0.001 0.000 0.252 25 D C 1.110 177.397 176.300 -0.022 0.000 1.180 25 D CA -0.426 53.560 54.000 -0.024 0.000 0.894 25 D CB 1.467 42.254 40.800 -0.023 0.000 1.111 25 D HN 0.551 nan 8.370 nan 0.000 0.544 26 T N -0.226 114.313 114.554 -0.023 0.000 3.072 26 T HA 0.055 4.405 4.350 0.001 0.000 0.266 26 T C 1.682 176.371 174.700 -0.019 0.000 1.127 26 T CA 0.599 62.688 62.100 -0.018 0.000 1.107 26 T CB 0.088 68.947 68.868 -0.015 0.000 0.910 26 T HN 0.298 nan 8.240 nan 0.000 0.513 27 G N 0.584 109.369 108.800 -0.025 0.000 2.985 27 G HA2 0.502 4.462 3.960 0.001 0.000 0.209 27 G HA3 0.502 4.462 3.960 0.001 0.000 0.209 27 G C 0.398 175.283 174.900 -0.026 0.000 1.165 27 G CA 0.037 45.121 45.100 -0.027 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.268 123.075 122.820 -0.021 0.000 2.303 28 A HA 0.561 4.881 4.320 0.001 0.000 0.320 28 A C 0.543 178.120 177.584 -0.011 0.000 1.192 28 A CA -0.527 51.498 52.037 -0.019 0.000 0.821 28 A CB 1.098 20.087 19.000 -0.018 0.000 1.188 28 A HN 0.023 nan 8.150 nan 0.000 0.492 29 D N 0.849 121.244 120.400 -0.009 0.000 2.149 29 D HA -0.025 4.616 4.640 0.001 0.000 0.201 29 D C -0.001 176.302 176.300 0.005 0.000 0.972 29 D CA 1.510 55.509 54.000 -0.001 0.000 0.835 29 D CB 0.280 41.082 40.800 0.002 0.000 0.966 29 D HN 0.643 nan 8.370 nan 0.000 0.476 30 D N -0.642 119.762 120.400 0.006 0.000 2.533 30 D HA 0.269 4.910 4.640 0.001 0.000 0.247 30 D C -0.418 175.888 176.300 0.010 0.000 1.056 30 D CA -0.393 53.615 54.000 0.013 0.000 1.054 30 D CB 1.511 42.324 40.800 0.022 0.000 1.400 30 D HN -0.281 nan 8.370 nan 0.000 0.533 31 T N 0.502 115.066 114.554 0.017 0.000 2.767 31 T HA 0.443 4.793 4.350 0.001 0.000 0.284 31 T C -0.564 174.147 174.700 0.018 0.000 0.973 31 T CA -0.489 61.620 62.100 0.013 0.000 0.996 31 T CB 1.097 69.975 68.868 0.016 0.000 0.927 31 T HN 0.134 nan 8.240 nan 0.000 0.456 32 V N 6.256 126.175 119.914 0.008 0.000 2.623 32 V HA 0.633 4.754 4.120 0.001 0.000 0.304 32 V C -1.337 174.756 176.094 -0.002 0.000 1.054 32 V CA -0.790 61.515 62.300 0.008 0.000 0.882 32 V CB 1.226 33.052 31.823 0.004 0.000 1.002 32 V HN 0.771 nan 8.190 nan 0.000 0.424 33 L N 4.749 125.969 121.223 -0.005 0.000 2.330 33 L HA 0.644 4.984 4.340 0.001 0.000 0.271 33 L C 0.336 177.193 176.870 -0.023 0.000 1.013 33 L CA -0.871 53.959 54.840 -0.017 0.000 0.816 33 L CB 1.947 43.991 42.059 -0.025 0.000 1.287 33 L HN 0.599 nan 8.230 nan 0.000 0.435 34 E N 0.487 120.672 120.200 -0.025 0.000 2.422 34 E HA -0.022 4.329 4.350 0.001 0.000 0.260 34 E C -0.389 176.189 176.600 -0.037 0.000 1.108 34 E CA -0.273 56.110 56.400 -0.028 0.000 0.943 34 E CB 0.418 30.104 29.700 -0.024 0.000 0.961 34 E HN 0.360 nan 8.360 nan 0.000 0.443 35 E N 2.121 122.297 120.200 -0.039 0.000 2.765 35 E HA -0.067 4.284 4.350 0.001 0.000 0.256 35 E C -0.675 175.893 176.600 -0.053 0.000 0.935 35 E CA 0.972 57.342 56.400 -0.049 0.000 0.954 35 E CB 0.036 29.710 29.700 -0.043 0.000 0.908 35 E HN 0.447 nan 8.360 nan 0.000 0.500 36 M N 0.925 120.482 119.600 -0.072 0.000 2.895 36 M HA 0.436 4.916 4.480 0.001 0.000 0.271 36 M C -1.156 175.076 176.300 -0.113 0.000 1.174 36 M CA -0.905 54.346 55.300 -0.082 0.000 0.816 36 M CB 1.456 34.002 32.600 -0.090 0.000 1.647 36 M HN 0.113 nan 8.290 nan 0.000 0.506 37 S N 1.453 117.087 115.700 -0.110 0.000 2.499 37 S HA 0.814 5.285 4.470 0.001 0.000 0.279 37 S C -0.739 173.729 174.600 -0.219 0.000 1.219 37 S CA -0.700 57.424 58.200 -0.127 0.000 1.062 37 S CB 0.676 63.837 63.200 -0.064 0.000 0.978 37 S HN 0.486 nan 8.310 nan 0.000 0.489 38 L N 3.773 124.774 121.223 -0.369 0.000 2.371 38 L HA 0.592 4.932 4.340 0.001 0.000 0.262 38 L C -2.116 174.615 176.870 -0.231 0.000 1.006 38 L CA -2.205 52.355 54.840 -0.468 0.000 0.818 38 L CB 1.996 43.441 42.059 -1.023 0.000 1.354 38 L HN 0.425 nan 8.230 nan 0.000 0.415 39 P HA 0.403 nan 4.420 nan 0.000 0.274 39 P C 0.021 177.438 177.300 0.194 0.000 1.237 39 P CA 0.238 63.371 63.100 0.054 0.000 0.793 39 P CB 1.190 32.909 31.700 0.031 0.000 0.977 40 G N 1.087 110.003 108.800 0.195 0.000 2.660 40 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 40 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 40 G C -0.762 174.292 174.900 0.257 0.000 1.345 40 G CA -0.739 44.481 45.100 0.201 0.000 0.877 40 G HN 0.738 nan 8.290 nan 0.000 0.549 41 R N -0.115 120.479 120.500 0.155 0.000 2.500 41 R HA 0.581 4.921 4.340 0.001 0.000 0.277 41 R C 0.277 176.591 176.300 0.023 0.000 1.026 41 R CA -0.116 56.016 56.100 0.053 0.000 1.058 41 R CB 1.015 31.285 30.300 -0.050 0.000 1.078 41 R HN 0.727 nan 8.270 nan 0.000 0.509 42 W N 1.068 122.209 121.300 -0.266 0.000 2.799 42 W HA 0.572 5.232 4.660 0.001 0.000 0.349 42 W C -1.236 175.130 176.519 -0.255 0.000 1.100 42 W CA -1.035 56.020 57.345 -0.483 0.000 1.174 42 W CB 0.658 29.533 29.460 -0.975 0.000 1.427 42 W HN 0.326 nan 8.180 nan 0.000 0.547 43 K N 2.012 122.424 120.400 0.021 0.000 2.281 43 K HA 0.502 4.822 4.320 0.001 0.000 0.242 43 K C -2.432 174.289 176.600 0.201 0.000 0.971 43 K CA -1.752 54.514 56.287 -0.037 0.000 0.834 43 K CB 2.174 34.659 32.500 -0.025 0.000 1.181 43 K HN 0.104 nan 8.250 nan 0.000 0.435 44 P HA 0.197 nan 4.420 nan 0.000 0.278 44 P C -1.440 175.939 177.300 0.131 0.000 1.238 44 P CA -0.365 62.861 63.100 0.210 0.000 0.794 44 P CB 1.053 32.821 31.700 0.114 0.000 0.955 45 K N 2.290 122.770 120.400 0.133 0.000 2.525 45 K HA 0.531 4.852 4.320 0.001 0.000 0.254 45 K C -1.116 175.546 176.600 0.104 0.000 0.934 45 K CA -0.582 55.763 56.287 0.097 0.000 0.802 45 K CB 1.380 33.931 32.500 0.085 0.000 1.295 45 K HN 0.255 nan 8.250 nan 0.000 0.433 46 M N 5.688 125.358 119.600 0.117 0.000 2.167 46 M HA 0.397 4.878 4.480 0.001 0.000 0.333 46 M C -0.702 175.738 176.300 0.233 0.000 1.030 46 M CA -0.679 54.728 55.300 0.178 0.000 0.963 46 M CB 0.842 33.532 32.600 0.149 0.000 1.589 46 M HN 0.629 nan 8.290 nan 0.000 0.431 47 I N 0.673 121.373 120.570 0.216 0.000 2.537 47 I HA 0.608 4.778 4.170 0.001 0.000 0.276 47 I C 0.277 176.341 176.117 -0.088 0.000 1.063 47 I CA -0.762 60.588 61.300 0.082 0.000 1.144 47 I CB 1.187 39.204 38.000 0.029 0.000 1.252 47 I HN 0.650 nan 8.210 nan 0.000 0.480 48 G N 3.649 112.142 108.800 -0.511 0.000 2.333 48 G HA2 0.606 4.567 3.960 0.001 0.000 0.290 48 G HA3 0.606 4.567 3.960 0.001 0.000 0.290 48 G C 0.027 174.480 174.900 -0.745 0.000 1.150 48 G CA -0.155 44.057 45.100 -1.480 0.000 0.895 48 G HN 0.821 nan 8.290 nan 0.000 0.444 49 G N 1.006 109.539 108.800 -0.446 0.000 3.119 49 G HA2 0.530 4.490 3.960 0.001 0.000 0.206 49 G HA3 0.530 4.490 3.960 0.001 0.000 0.206 49 G C -0.009 174.773 174.900 -0.196 0.000 1.313 49 G CA -1.172 43.776 45.100 -0.253 0.000 1.010 49 G HN 0.661 nan 8.290 nan 0.000 0.578 50 I N 1.128 121.626 120.570 -0.120 0.000 2.775 50 I HA 0.198 4.369 4.170 0.001 0.000 0.290 50 I C 1.636 177.711 176.117 -0.071 0.000 1.203 50 I CA 2.051 63.302 61.300 -0.082 0.000 1.433 50 I CB 0.737 38.703 38.000 -0.058 0.000 1.354 50 I HN 0.972 nan 8.210 nan 0.000 0.579 51 G N 3.585 112.355 108.800 -0.049 0.000 2.225 51 G HA2 -0.086 3.874 3.960 0.001 0.000 0.254 51 G HA3 -0.086 3.874 3.960 0.001 0.000 0.254 51 G C 0.495 175.386 174.900 -0.014 0.000 0.988 51 G CA -0.043 45.042 45.100 -0.026 0.000 0.625 51 G HN 1.569 nan 8.290 nan 0.000 0.527 52 G N -1.555 107.216 108.800 -0.048 0.000 2.270 52 G HA2 0.445 4.406 3.960 0.001 0.000 0.268 52 G HA3 0.445 4.406 3.960 0.001 0.000 0.268 52 G C -0.797 174.047 174.900 -0.093 0.000 1.312 52 G CA -0.208 44.894 45.100 0.004 0.000 1.050 52 G HN 0.994 nan 8.290 nan 0.000 0.474 53 F N 0.766 120.717 119.950 0.002 0.000 2.458 53 F HA 0.796 5.324 4.527 0.001 0.000 0.330 53 F C 0.970 176.771 175.800 0.002 0.000 1.082 53 F CA -0.480 57.522 58.000 0.003 0.000 0.995 53 F CB 1.855 40.858 39.000 0.006 0.000 1.170 53 F HN 0.603 nan 8.300 nan 0.000 0.478 54 I N -0.774 119.901 120.570 0.175 0.000 2.740 54 I HA 0.588 4.758 4.170 0.001 0.000 0.303 54 I C -1.206 174.984 176.117 0.122 0.000 1.044 54 I CA -1.129 60.240 61.300 0.114 0.000 1.064 54 I CB 2.114 40.143 38.000 0.049 0.000 1.249 54 I HN 0.389 nan 8.210 nan 0.000 0.433 55 K N 3.656 124.104 120.400 0.081 0.000 2.172 55 K HA 0.639 4.959 4.320 0.001 0.000 0.276 55 K C -0.557 176.060 176.600 0.028 0.000 1.013 55 K CA -0.651 55.678 56.287 0.069 0.000 0.913 55 K CB 2.017 34.553 32.500 0.060 0.000 1.055 55 K HN 0.610 nan 8.250 nan 0.000 0.461 56 V N -0.359 119.572 119.914 0.028 0.000 3.141 56 V HA 0.576 4.697 4.120 0.001 0.000 0.312 56 V C -0.831 175.222 176.094 -0.068 0.000 1.157 56 V CA -1.334 60.947 62.300 -0.030 0.000 1.041 56 V CB 1.922 33.746 31.823 0.002 0.000 1.071 56 V HN 0.675 nan 8.190 nan 0.000 0.441 57 R N 1.491 121.869 120.500 -0.203 0.000 2.294 57 R HA 0.465 4.805 4.340 0.001 0.000 0.319 57 R C -0.678 175.565 176.300 -0.094 0.000 0.984 57 R CA -0.415 55.475 56.100 -0.349 0.000 0.861 57 R CB 1.741 31.448 30.300 -0.990 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.512 123.329 119.800 0.029 0.000 2.331 58 Q HA 0.183 4.524 4.340 0.001 0.000 0.257 58 Q C -1.414 174.554 176.000 -0.052 0.000 0.957 58 Q CA -0.399 55.429 55.803 0.042 0.000 0.923 58 Q CB 0.631 29.413 28.738 0.074 0.000 1.212 58 Q HN 0.493 nan 8.270 nan 0.000 0.443 59 Y N 2.575 122.943 120.300 0.114 0.000 2.331 59 Y HA 0.297 4.847 4.550 0.000 0.000 0.338 59 Y C -0.074 175.869 175.900 0.072 0.000 0.992 59 Y CA -0.772 57.392 58.100 0.108 0.000 1.121 59 Y CB 1.305 39.811 38.460 0.077 0.000 1.184 59 Y HN 0.567 nan 8.280 nan 0.000 0.469 60 D N 2.702 123.217 120.400 0.191 0.000 2.277 60 D HA 0.150 4.790 4.640 0.001 0.000 0.250 60 D C -0.189 176.178 176.300 0.113 0.000 1.032 60 D CA -0.197 53.877 54.000 0.123 0.000 0.947 60 D CB 1.137 41.985 40.800 0.080 0.000 1.159 60 D HN 0.471 nan 8.370 nan 0.000 0.460 61 Q N 0.051 119.899 119.800 0.079 0.000 2.463 61 Q HA -0.162 4.179 4.340 0.001 0.000 0.299 61 Q C -0.577 175.458 176.000 0.060 0.000 1.353 61 Q CA 0.624 56.463 55.803 0.061 0.000 0.828 61 Q CB -1.247 27.523 28.738 0.054 0.000 1.157 61 Q HN 0.417 nan 8.270 nan 0.000 0.436 62 I N 0.910 121.516 120.570 0.060 0.000 2.385 62 I HA 0.235 4.405 4.170 0.001 0.000 0.294 62 I C 0.843 176.974 176.117 0.024 0.000 0.988 62 I CA -1.066 60.257 61.300 0.039 0.000 1.265 62 I CB 1.024 39.044 38.000 0.034 0.000 1.388 62 I HN 0.085 nan 8.210 nan 0.000 0.480 63 L N 7.262 128.492 121.223 0.012 0.000 2.360 63 L HA 0.398 4.738 4.340 0.001 0.000 0.276 63 L C -0.010 176.862 176.870 0.004 0.000 1.121 63 L CA 0.525 55.371 54.840 0.010 0.000 0.845 63 L CB 0.418 42.480 42.059 0.006 0.000 1.143 63 L HN 0.435 nan 8.230 nan 0.000 0.452 64 I N 2.479 123.056 120.570 0.011 0.000 2.722 64 I HA 0.353 4.523 4.170 0.001 0.000 0.292 64 I C -1.157 174.972 176.117 0.020 0.000 1.267 64 I CA -0.448 60.857 61.300 0.009 0.000 1.036 64 I CB 1.917 39.921 38.000 0.007 0.000 1.281 64 I HN 0.626 nan 8.210 nan 0.000 0.423 65 E N 7.359 127.571 120.200 0.020 0.000 2.166 65 E HA 0.574 4.924 4.350 0.001 0.000 0.275 65 E C -1.559 175.066 176.600 0.041 0.000 0.941 65 E CA -0.733 55.688 56.400 0.035 0.000 0.784 65 E CB 1.698 31.413 29.700 0.025 0.000 1.115 65 E HN 0.544 nan 8.360 nan 0.000 0.399 66 I N 4.057 124.668 120.570 0.067 0.000 2.410 66 I HA 0.173 4.343 4.170 0.001 0.000 0.286 66 I C -0.201 175.969 176.117 0.089 0.000 1.009 66 I CA -0.719 60.612 61.300 0.052 0.000 1.111 66 I CB 1.398 39.414 38.000 0.025 0.000 1.262 66 I HN 0.740 nan 8.210 nan 0.000 0.443 67 C N 5.132 124.475 119.300 0.072 0.000 4.114 67 C HA -0.155 4.306 4.460 0.001 0.000 0.300 67 C C 1.665 176.768 174.990 0.187 0.000 1.423 67 C CA 0.586 59.667 59.018 0.104 0.000 2.034 67 C CB -2.672 25.118 27.740 0.084 0.000 1.299 67 C HN 1.343 nan 8.230 nan 0.000 0.727 68 G N -1.166 107.704 108.800 0.115 0.000 2.212 68 G HA2 -0.267 3.694 3.960 0.001 0.000 0.266 68 G HA3 -0.267 3.694 3.960 0.001 0.000 0.266 68 G C -0.082 174.825 174.900 0.012 0.000 0.978 68 G CA 0.607 45.741 45.100 0.057 0.000 0.632 68 G HN 0.900 nan 8.290 nan 0.000 0.537 69 H N 1.243 120.315 119.070 0.003 0.000 2.604 69 H HA 0.303 4.860 4.556 0.001 0.000 0.306 69 H C 0.298 175.627 175.328 0.003 0.000 1.075 69 H CA -0.326 55.724 56.048 0.003 0.000 1.357 69 H CB 0.781 30.546 29.762 0.004 0.000 1.426 69 H HN 0.213 nan 8.280 nan 0.000 0.470 70 K N 2.236 122.678 120.400 0.069 0.000 2.322 70 K HA 0.455 4.775 4.320 0.001 0.000 0.283 70 K C -0.312 176.321 176.600 0.055 0.000 1.042 70 K CA -0.303 56.011 56.287 0.046 0.000 0.958 70 K CB 1.037 33.547 32.500 0.016 0.000 0.984 70 K HN 0.582 nan 8.250 nan 0.000 0.473 71 A N 3.661 126.507 122.820 0.044 0.000 2.469 71 A HA 0.776 5.096 4.320 0.001 0.000 0.299 71 A C -0.939 176.662 177.584 0.029 0.000 1.098 71 A CA -0.859 51.201 52.037 0.038 0.000 0.737 71 A CB 1.049 20.072 19.000 0.038 0.000 1.312 71 A HN 0.688 nan 8.150 nan 0.000 0.414 72 I N 0.955 121.542 120.570 0.028 0.000 2.529 72 I HA 0.616 4.787 4.170 0.001 0.000 0.284 72 I C 0.319 176.455 176.117 0.031 0.000 1.088 72 I CA -0.113 61.204 61.300 0.028 0.000 1.062 72 I CB 1.985 40.001 38.000 0.026 0.000 1.218 72 I HN 0.977 nan 8.210 nan 0.000 0.442 73 G N 3.135 111.957 108.800 0.036 0.000 2.490 73 G HA2 0.383 4.343 3.960 0.001 0.000 0.308 73 G HA3 0.383 4.343 3.960 0.001 0.000 0.308 73 G C -1.252 173.681 174.900 0.055 0.000 1.286 73 G CA -0.448 44.676 45.100 0.041 0.000 0.825 73 G HN 0.258 nan 8.290 nan 0.000 0.479 74 T N 0.472 115.060 114.554 0.057 0.000 2.851 74 T HA 0.493 4.843 4.350 0.001 0.000 0.298 74 T C -0.265 174.481 174.700 0.076 0.000 0.977 74 T CA 0.104 62.250 62.100 0.076 0.000 1.126 74 T CB 1.168 70.075 68.868 0.066 0.000 0.916 74 T HN 0.505 nan 8.240 nan 0.000 0.529 75 V N 5.519 125.499 119.914 0.110 0.000 2.483 75 V HA 0.400 4.521 4.120 0.001 0.000 0.297 75 V C -0.059 176.126 176.094 0.152 0.000 1.027 75 V CA -0.906 61.452 62.300 0.097 0.000 0.855 75 V CB 1.505 33.365 31.823 0.061 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 4.960 126.245 121.223 0.102 0.000 2.375 76 L HA 0.721 5.061 4.340 0.001 0.000 0.271 76 L C -0.525 176.391 176.870 0.077 0.000 1.107 76 L CA -0.712 54.188 54.840 0.100 0.000 0.806 76 L CB 1.503 43.596 42.059 0.056 0.000 1.146 76 L HN 0.315 nan 8.230 nan 0.000 0.447 77 V N 1.153 121.109 119.914 0.071 0.000 2.638 77 V HA 0.926 5.047 4.120 0.001 0.000 0.306 77 V C 0.226 176.294 176.094 -0.043 0.000 1.052 77 V CA -0.206 62.104 62.300 0.016 0.000 0.885 77 V CB 1.540 33.386 31.823 0.039 0.000 0.999 77 V HN 1.034 nan 8.190 nan 0.000 0.424 78 G N 4.664 113.439 108.800 -0.042 0.000 2.341 78 G HA2 0.438 4.399 3.960 0.001 0.000 0.299 78 G HA3 0.438 4.399 3.960 0.001 0.000 0.299 78 G C -3.041 171.839 174.900 -0.032 0.000 1.274 78 G CA -0.443 44.627 45.100 -0.050 0.000 0.853 78 G HN 0.391 nan 8.290 nan 0.000 0.493 79 P HA 0.152 nan 4.420 nan 0.000 0.249 79 P C 0.288 177.581 177.300 -0.011 0.000 1.686 79 P CA 0.432 63.524 63.100 -0.015 0.000 0.873 79 P CB -0.342 31.354 31.700 -0.007 0.000 1.828 80 T N 1.159 115.704 114.554 -0.014 0.000 2.897 80 T HA 0.277 4.627 4.350 0.001 0.000 0.294 80 T C -1.418 173.274 174.700 -0.014 0.000 1.004 80 T CA -1.767 60.325 62.100 -0.014 0.000 1.106 80 T CB 0.717 69.576 68.868 -0.015 0.000 0.949 80 T HN -0.038 nan 8.240 nan 0.000 0.520 81 P HA 0.074 nan 4.420 nan 0.000 0.223 81 P C -0.268 177.024 177.300 -0.013 0.000 1.151 81 P CA 0.510 63.603 63.100 -0.013 0.000 0.787 81 P CB 0.044 31.736 31.700 -0.013 0.000 0.788 82 V N -4.750 115.156 119.914 -0.014 0.000 2.932 82 V HA 0.487 4.608 4.120 0.001 0.000 0.307 82 V C -0.988 175.098 176.094 -0.014 0.000 1.147 82 V CA -1.420 60.872 62.300 -0.013 0.000 0.951 82 V CB 1.913 33.728 31.823 -0.013 0.000 1.031 82 V HN -0.255 nan 8.190 nan 0.000 0.426 83 N N 3.013 121.705 118.700 -0.013 0.000 2.468 83 N HA 0.479 5.219 4.740 0.001 0.000 0.265 83 N C -0.714 174.788 175.510 -0.012 0.000 1.199 83 N CA 0.370 53.412 53.050 -0.013 0.000 0.928 83 N CB 1.034 39.513 38.487 -0.013 0.000 1.059 83 N HN 0.767 nan 8.380 nan 0.000 0.467 84 I N 3.092 123.656 120.570 -0.011 0.000 2.466 84 I HA 0.267 4.437 4.170 0.001 0.000 0.289 84 I C -0.352 175.760 176.117 -0.008 0.000 1.026 84 I CA -0.728 60.565 61.300 -0.011 0.000 1.078 84 I CB 1.722 39.714 38.000 -0.013 0.000 1.249 84 I HN 0.162 nan 8.210 nan 0.000 0.429 85 I N 5.665 126.229 120.570 -0.009 0.000 2.297 85 I HA 0.350 4.520 4.170 0.001 0.000 0.291 85 I C 0.879 176.991 176.117 -0.009 0.000 1.033 85 I CA 0.028 61.323 61.300 -0.007 0.000 1.253 85 I CB 0.456 38.450 38.000 -0.009 0.000 1.396 85 I HN 0.604 nan 8.210 nan 0.000 0.476 86 G N 5.703 114.500 108.800 -0.004 0.000 2.537 86 G HA2 0.369 4.329 3.960 0.001 0.000 0.297 86 G HA3 0.369 4.329 3.960 0.001 0.000 0.297 86 G C 0.918 175.816 174.900 -0.004 0.000 1.310 86 G CA -0.538 44.559 45.100 -0.005 0.000 1.027 86 G HN 0.570 nan 8.290 nan 0.000 0.505 87 R N 0.124 120.622 120.500 -0.004 0.000 2.127 87 R HA -0.155 4.186 4.340 0.001 0.000 0.238 87 R C 2.435 178.736 176.300 0.002 0.000 1.134 87 R CA 1.532 57.630 56.100 -0.003 0.000 0.975 87 R CB -0.205 30.094 30.300 -0.002 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.438 120.142 118.700 0.006 0.000 2.104 88 N HA -0.204 4.537 4.740 0.001 0.000 0.190 88 N C 1.598 177.114 175.510 0.011 0.000 1.024 88 N CA 1.601 54.657 53.050 0.011 0.000 0.853 88 N CB -0.379 38.119 38.487 0.018 0.000 1.008 88 N HN 0.297 nan 8.380 nan 0.000 0.424 89 L N -0.143 121.085 121.223 0.008 0.000 2.354 89 L HA 0.189 4.529 4.340 0.001 0.000 0.212 89 L C 2.508 179.376 176.870 -0.004 0.000 1.091 89 L CA 0.040 54.884 54.840 0.007 0.000 0.828 89 L CB -0.211 41.853 42.059 0.009 0.000 0.973 89 L HN 0.009 nan 8.230 nan 0.000 0.461 90 L N 0.116 121.333 121.223 -0.010 0.000 2.046 90 L HA -0.188 4.152 4.340 0.001 0.000 0.208 90 L C 2.902 179.761 176.870 -0.020 0.000 1.077 90 L CA 1.972 56.798 54.840 -0.023 0.000 0.747 90 L CB -1.022 41.024 42.059 -0.022 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.432 91 T N -3.187 111.362 114.554 -0.009 0.000 2.746 91 T HA -0.292 4.058 4.350 0.001 0.000 0.267 91 T C 1.818 176.518 174.700 -0.000 0.000 1.039 91 T CA 1.345 63.442 62.100 -0.004 0.000 1.142 91 T CB -0.322 68.547 68.868 0.001 0.000 0.866 91 T HN 0.325 nan 8.240 nan 0.000 0.444 92 Q N 0.996 120.799 119.800 0.005 0.000 2.135 92 Q HA -0.067 4.274 4.340 0.001 0.000 0.204 92 Q C 2.242 178.254 176.000 0.020 0.000 0.981 92 Q CA 1.737 57.549 55.803 0.015 0.000 0.856 92 Q CB -0.377 28.374 28.738 0.021 0.000 0.902 92 Q HN 0.925 nan 8.270 nan 0.000 0.425 93 I N -4.265 116.306 120.570 0.002 0.000 3.735 93 I HA 0.344 4.515 4.170 0.001 0.000 0.310 93 I C 0.862 176.953 176.117 -0.044 0.000 1.270 93 I CA 0.660 61.953 61.300 -0.011 0.000 1.207 93 I CB 0.048 37.998 38.000 -0.083 0.000 1.013 93 I HN 0.222 nan 8.210 nan 0.000 0.452 94 G N 1.210 109.996 108.800 -0.023 0.000 2.137 94 G HA2 -0.287 3.674 3.960 0.001 0.000 0.237 94 G HA3 -0.287 3.674 3.960 0.001 0.000 0.237 94 G C 0.209 175.086 174.900 -0.038 0.000 1.002 94 G CA 0.018 45.107 45.100 -0.019 0.000 0.702 94 G HN 0.559 nan 8.290 nan 0.000 0.515 95 C N 2.093 121.364 119.300 -0.050 0.000 2.585 95 C HA 0.766 5.226 4.460 0.001 0.000 0.406 95 C C 1.220 176.195 174.990 -0.025 0.000 1.312 95 C CA 0.844 59.833 59.018 -0.047 0.000 1.924 95 C CB -0.460 27.246 27.740 -0.056 0.000 2.578 95 C HN 1.016 nan 8.230 nan 0.000 0.580 96 T N 4.493 119.035 114.554 -0.018 0.000 2.906 96 T HA 0.611 4.961 4.350 0.001 0.000 0.295 96 T C -0.790 173.913 174.700 0.005 0.000 1.075 96 T CA -0.819 61.276 62.100 -0.007 0.000 1.005 96 T CB 0.981 69.842 68.868 -0.011 0.000 1.136 96 T HN 0.574 nan 8.240 nan 0.000 0.498 97 L N 1.810 123.047 121.223 0.024 0.000 2.334 97 L HA 0.577 4.917 4.340 0.001 0.000 0.277 97 L C -0.416 176.496 176.870 0.070 0.000 1.075 97 L CA -0.773 54.105 54.840 0.063 0.000 0.804 97 L CB 1.028 43.150 42.059 0.104 0.000 1.174 97 L HN 0.741 nan 8.230 nan 0.000 0.438 98 N N 2.739 121.504 118.700 0.108 0.000 2.310 98 N HA 0.716 5.456 4.740 0.001 0.000 0.292 98 N C -1.226 174.401 175.510 0.195 0.000 1.049 98 N CA -0.485 52.598 53.050 0.056 0.000 0.849 98 N CB 2.032 40.528 38.487 0.016 0.000 1.532 98 N HN 0.393 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574