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 2qnp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.791 120.604 119.800 0.021 0.000 2.341 2 Q HA 0.667 4.997 4.340 -0.016 0.000 0.268 2 Q C -1.215 174.802 176.000 0.029 0.000 1.013 2 Q CA -0.614 55.203 55.803 0.023 0.000 0.798 2 Q CB 1.001 29.759 28.738 0.032 0.000 1.253 2 Q HN 0.389 nan 8.270 nan 0.000 0.457 3 I N 4.065 124.647 120.570 0.021 0.000 2.355 3 I HA 0.281 4.441 4.170 -0.016 0.000 0.288 3 I C 0.535 176.667 176.117 0.025 0.000 0.999 3 I CA -0.709 60.606 61.300 0.025 0.000 1.163 3 I CB 1.769 39.772 38.000 0.006 0.000 1.316 3 I HN 0.690 nan 8.210 nan 0.000 0.454 4 T N 3.570 118.159 114.554 0.059 0.000 2.788 4 T HA 0.483 4.824 4.350 -0.016 0.000 0.280 4 T C 0.426 175.112 174.700 -0.024 0.000 0.984 4 T CA -0.531 61.598 62.100 0.049 0.000 0.972 4 T CB 1.346 70.354 68.868 0.235 0.000 1.039 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.459 120.632 121.223 -0.221 0.000 3.122 5 L HA 0.332 4.662 4.340 -0.016 0.000 0.274 5 L C 1.007 177.708 176.870 -0.282 0.000 1.222 5 L CA -0.564 54.134 54.840 -0.238 0.000 1.028 5 L CB -0.071 41.823 42.059 -0.274 0.000 1.386 5 L HN 0.761 nan 8.230 nan 0.000 0.578 6 W N 1.265 122.559 121.300 -0.010 0.000 2.392 6 W HA -0.091 4.560 4.660 -0.015 0.000 0.279 6 W C 1.429 177.941 176.519 -0.010 0.000 1.225 6 W CA 0.280 57.618 57.345 -0.011 0.000 1.233 6 W CB -0.013 29.443 29.460 -0.008 0.000 1.122 6 W HN 0.280 nan 8.180 nan 0.000 0.561 7 Q N -0.308 119.590 119.800 0.163 0.000 2.445 7 Q HA 0.509 4.839 4.340 -0.016 0.000 0.281 7 Q C -0.317 175.703 176.000 0.033 0.000 1.101 7 Q CA -1.144 54.712 55.803 0.088 0.000 0.833 7 Q CB 0.998 29.788 28.738 0.085 0.000 1.416 7 Q HN -0.066 nan 8.270 nan 0.000 0.451 8 R N 1.327 121.838 120.500 0.019 0.000 2.522 8 R HA 0.114 4.444 4.340 -0.016 0.000 0.284 8 R C -1.892 174.410 176.300 0.002 0.000 1.032 8 R CA -1.088 55.012 56.100 0.000 0.000 1.049 8 R CB 0.005 30.304 30.300 -0.001 0.000 0.956 8 R HN 0.476 nan 8.270 nan 0.000 0.422 9 P HA 0.060 nan 4.420 nan 0.000 0.237 9 P C -0.731 176.565 177.300 -0.007 0.000 1.788 9 P CA 0.192 63.288 63.100 -0.007 0.000 1.061 9 P CB 0.078 31.767 31.700 -0.018 0.000 1.967 10 L N 2.760 123.982 121.223 -0.001 0.000 2.292 10 L HA 0.448 4.778 4.340 -0.016 0.000 0.284 10 L C 0.889 177.760 176.870 0.000 0.000 1.065 10 L CA -0.719 54.120 54.840 -0.002 0.000 0.806 10 L CB 1.474 43.533 42.059 0.001 0.000 1.175 10 L HN 0.102 nan 8.230 nan 0.000 0.431 11 V N -0.552 119.360 119.914 -0.002 0.000 3.141 11 V HA 0.635 4.745 4.120 -0.016 0.000 0.312 11 V C -0.149 175.946 176.094 0.001 0.000 1.157 11 V CA -0.640 61.660 62.300 0.000 0.000 1.041 11 V CB 1.994 33.815 31.823 -0.005 0.000 1.071 11 V HN 0.616 nan 8.190 nan 0.000 0.441 12 T N 3.918 118.475 114.554 0.006 0.000 2.806 12 T HA 0.696 5.036 4.350 -0.016 0.000 0.290 12 T C -0.003 174.702 174.700 0.008 0.000 0.966 12 T CA 0.025 62.129 62.100 0.006 0.000 1.060 12 T CB 0.672 69.545 68.868 0.008 0.000 0.927 12 T HN 0.943 nan 8.240 nan 0.000 0.485 13 I N -0.190 120.382 120.570 0.004 0.000 2.910 13 I HA 0.811 4.971 4.170 -0.016 0.000 0.310 13 I C -0.611 175.508 176.117 0.002 0.000 1.043 13 I CA -1.282 60.021 61.300 0.005 0.000 1.053 13 I CB 2.095 40.094 38.000 -0.001 0.000 1.242 13 I HN 0.386 nan 8.210 nan 0.000 0.452 14 K N 4.382 124.784 120.400 0.004 0.000 2.471 14 K HA 0.716 5.026 4.320 -0.016 0.000 0.252 14 K C -1.900 174.696 176.600 -0.006 0.000 0.938 14 K CA -0.671 55.615 56.287 -0.001 0.000 0.796 14 K CB 2.272 34.773 32.500 0.003 0.000 1.161 14 K HN 0.839 nan 8.250 nan 0.000 0.425 15 I N 2.588 123.149 120.570 -0.015 0.000 2.722 15 I HA 0.347 4.508 4.170 -0.016 0.000 0.292 15 I C 0.274 176.372 176.117 -0.031 0.000 1.267 15 I CA -0.001 61.285 61.300 -0.024 0.000 1.036 15 I CB 1.939 39.919 38.000 -0.032 0.000 1.281 15 I HN 0.882 nan 8.210 nan 0.000 0.423 16 G N 4.563 113.343 108.800 -0.032 0.000 2.283 16 G HA2 -0.131 3.820 3.960 -0.016 0.000 0.280 16 G HA3 -0.131 3.820 3.960 -0.016 0.000 0.280 16 G C 1.053 175.939 174.900 -0.023 0.000 1.029 16 G CA 0.699 45.779 45.100 -0.033 0.000 0.840 16 G HN 2.108 nan 8.290 nan 0.000 0.505 17 G N -2.540 106.250 108.800 -0.017 0.000 2.179 17 G HA2 -0.212 3.739 3.960 -0.016 0.000 0.260 17 G HA3 -0.212 3.739 3.960 -0.016 0.000 0.260 17 G C 0.201 175.094 174.900 -0.012 0.000 0.977 17 G CA 1.100 46.193 45.100 -0.012 0.000 0.641 17 G HN 1.144 nan 8.290 nan 0.000 0.533 18 Q N -0.176 119.615 119.800 -0.016 0.000 2.309 18 Q HA 0.675 5.005 4.340 -0.016 0.000 0.264 18 Q C 0.420 176.412 176.000 -0.013 0.000 1.008 18 Q CA -0.596 55.198 55.803 -0.015 0.000 0.853 18 Q CB 1.786 30.512 28.738 -0.020 0.000 1.314 18 Q HN 0.418 nan 8.270 nan 0.000 0.448 19 L N 1.886 123.103 121.223 -0.009 0.000 2.326 19 L HA 0.470 4.801 4.340 -0.016 0.000 0.278 19 L C 0.285 177.149 176.870 -0.010 0.000 1.092 19 L CA -0.131 54.705 54.840 -0.007 0.000 0.810 19 L CB 0.545 42.602 42.059 -0.003 0.000 1.153 19 L HN 0.335 nan 8.230 nan 0.000 0.439 20 K N 1.743 122.137 120.400 -0.009 0.000 2.512 20 K HA 0.392 4.702 4.320 -0.016 0.000 0.263 20 K C -1.227 175.368 176.600 -0.008 0.000 0.966 20 K CA -0.895 55.386 56.287 -0.011 0.000 0.851 20 K CB 2.649 35.140 32.500 -0.016 0.000 1.395 20 K HN 0.456 nan 8.250 nan 0.000 0.440 21 E N 1.029 121.224 120.200 -0.008 0.000 2.227 21 E HA 0.542 4.882 4.350 -0.016 0.000 0.282 21 E C -1.475 175.119 176.600 -0.009 0.000 1.015 21 E CA -0.535 55.861 56.400 -0.007 0.000 0.823 21 E CB 1.219 30.916 29.700 -0.006 0.000 1.081 21 E HN 0.615 nan 8.360 nan 0.000 0.396 22 A N 3.971 126.786 122.820 -0.009 0.000 2.556 22 A HA 0.513 4.823 4.320 -0.016 0.000 0.294 22 A C -1.756 175.821 177.584 -0.012 0.000 1.091 22 A CA -0.798 51.232 52.037 -0.011 0.000 0.704 22 A CB 1.365 20.358 19.000 -0.012 0.000 1.300 22 A HN 0.576 nan 8.150 nan 0.000 0.406 23 L N 1.468 122.683 121.223 -0.014 0.000 2.275 23 L HA 0.542 4.872 4.340 -0.016 0.000 0.288 23 L C -0.722 176.137 176.870 -0.019 0.000 1.046 23 L CA -0.262 54.568 54.840 -0.016 0.000 0.805 23 L CB 0.733 42.781 42.059 -0.018 0.000 1.193 23 L HN 0.582 nan 8.230 nan 0.000 0.426 24 L N 5.089 126.300 121.223 -0.020 0.000 2.385 24 L HA 0.267 4.598 4.340 -0.016 0.000 0.281 24 L C -0.414 176.441 176.870 -0.025 0.000 1.106 24 L CA 0.003 54.828 54.840 -0.024 0.000 0.856 24 L CB 0.258 42.301 42.059 -0.027 0.000 1.186 24 L HN 0.595 nan 8.230 nan 0.000 0.453 25 D N 2.166 122.552 120.400 -0.024 0.000 2.446 25 D HA 0.104 4.735 4.640 -0.016 0.000 0.251 25 D C 1.137 177.423 176.300 -0.023 0.000 1.137 25 D CA -0.364 53.621 54.000 -0.025 0.000 0.890 25 D CB 1.446 42.231 40.800 -0.026 0.000 1.071 25 D HN 0.572 nan 8.370 nan 0.000 0.528 26 T N -0.392 114.148 114.554 -0.023 0.000 3.072 26 T HA 0.050 4.391 4.350 -0.016 0.000 0.266 26 T C 1.703 176.393 174.700 -0.018 0.000 1.127 26 T CA 0.590 62.680 62.100 -0.017 0.000 1.107 26 T CB 0.135 68.996 68.868 -0.013 0.000 0.910 26 T HN 0.282 nan 8.240 nan 0.000 0.513 27 G N 0.714 109.500 108.800 -0.024 0.000 2.920 27 G HA2 0.468 4.419 3.960 -0.016 0.000 0.208 27 G HA3 0.468 4.419 3.960 -0.016 0.000 0.208 27 G C 0.479 175.362 174.900 -0.029 0.000 1.159 27 G CA 0.037 45.120 45.100 -0.027 0.000 0.784 27 G HN 0.804 nan 8.290 nan 0.000 0.535 28 A N 0.470 123.275 122.820 -0.026 0.000 2.260 28 A HA 0.523 4.833 4.320 -0.016 0.000 0.314 28 A C 0.715 178.289 177.584 -0.015 0.000 1.257 28 A CA -0.477 51.545 52.037 -0.026 0.000 0.871 28 A CB 0.822 19.807 19.000 -0.025 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 0.965 121.358 120.400 -0.012 0.000 2.144 29 D HA -0.060 4.570 4.640 -0.016 0.000 0.199 29 D C 0.013 176.316 176.300 0.005 0.000 0.984 29 D CA 1.596 55.596 54.000 -0.000 0.000 0.834 29 D CB 0.238 41.042 40.800 0.007 0.000 0.955 29 D HN 0.628 nan 8.370 nan 0.000 0.465 30 D N -0.589 119.813 120.400 0.004 0.000 2.423 30 D HA 0.238 4.868 4.640 -0.016 0.000 0.235 30 D C -0.357 175.947 176.300 0.006 0.000 1.011 30 D CA -0.334 53.672 54.000 0.011 0.000 0.963 30 D CB 1.697 42.508 40.800 0.020 0.000 1.349 30 D HN -0.259 nan 8.370 nan 0.000 0.508 31 T N 0.648 115.210 114.554 0.013 0.000 2.771 31 T HA 0.422 4.762 4.350 -0.016 0.000 0.291 31 T C -0.116 174.592 174.700 0.013 0.000 0.954 31 T CA -0.393 61.713 62.100 0.009 0.000 1.045 31 T CB 0.729 69.605 68.868 0.013 0.000 0.917 31 T HN 0.049 nan 8.240 nan 0.000 0.484 32 V N 5.572 125.488 119.914 0.002 0.000 2.525 32 V HA 0.476 4.586 4.120 -0.016 0.000 0.299 32 V C -0.358 175.730 176.094 -0.010 0.000 1.034 32 V CA -0.876 61.424 62.300 0.000 0.000 0.863 32 V CB 1.476 33.295 31.823 -0.006 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.423 33 L N 2.708 123.923 121.223 -0.013 0.000 2.330 33 L HA 0.607 4.937 4.340 -0.016 0.000 0.271 33 L C 0.434 177.285 176.870 -0.032 0.000 1.013 33 L CA -0.857 53.968 54.840 -0.025 0.000 0.816 33 L CB 2.064 44.102 42.059 -0.035 0.000 1.287 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 E N 0.655 120.834 120.200 -0.034 0.000 2.436 34 E HA -0.043 4.298 4.350 -0.016 0.000 0.262 34 E C -0.377 176.194 176.600 -0.049 0.000 1.063 34 E CA -0.128 56.250 56.400 -0.037 0.000 0.944 34 E CB 0.435 30.116 29.700 -0.032 0.000 0.950 34 E HN 0.322 nan 8.360 nan 0.000 0.444 35 E N 2.763 122.933 120.200 -0.050 0.000 2.765 35 E HA -0.072 4.268 4.350 -0.016 0.000 0.256 35 E C -0.689 175.871 176.600 -0.067 0.000 0.935 35 E CA 0.973 57.336 56.400 -0.062 0.000 0.954 35 E CB 0.030 29.698 29.700 -0.053 0.000 0.908 35 E HN 0.437 nan 8.360 nan 0.000 0.500 36 M N 1.331 120.877 119.600 -0.090 0.000 2.833 36 M HA 0.373 4.844 4.480 -0.016 0.000 0.270 36 M C -0.956 175.263 176.300 -0.135 0.000 1.209 36 M CA -0.973 54.268 55.300 -0.099 0.000 0.826 36 M CB 1.586 34.125 32.600 -0.102 0.000 1.657 36 M HN 0.202 nan 8.290 nan 0.000 0.492 37 S N 1.304 116.932 115.700 -0.120 0.000 2.452 37 S HA 0.736 5.197 4.470 -0.016 0.000 0.284 37 S C -1.023 173.456 174.600 -0.201 0.000 1.171 37 S CA -0.575 57.548 58.200 -0.129 0.000 1.064 37 S CB 0.043 63.203 63.200 -0.066 0.000 0.967 37 S HN 0.602 nan 8.310 nan 0.000 0.484 38 L N 5.746 126.771 121.223 -0.330 0.000 2.354 38 L HA 0.634 4.964 4.340 -0.016 0.000 0.264 38 L C -1.974 174.788 176.870 -0.180 0.000 1.008 38 L CA -2.230 52.371 54.840 -0.399 0.000 0.819 38 L CB 2.252 43.778 42.059 -0.890 0.000 1.339 38 L HN 0.548 nan 8.230 nan 0.000 0.420 39 P HA 0.454 nan 4.420 nan 0.000 0.276 39 P C -0.014 177.406 177.300 0.199 0.000 1.244 39 P CA 0.174 63.315 63.100 0.069 0.000 0.801 39 P CB 1.360 33.086 31.700 0.043 0.000 1.006 40 G N 0.971 109.888 108.800 0.196 0.000 2.627 40 G HA2 -0.145 3.806 3.960 -0.016 0.000 0.214 40 G HA3 -0.145 3.806 3.960 -0.016 0.000 0.214 40 G C -0.780 174.269 174.900 0.249 0.000 1.331 40 G CA -0.790 44.428 45.100 0.197 0.000 0.891 40 G HN 0.724 nan 8.290 nan 0.000 0.539 41 R N -0.074 120.516 120.500 0.149 0.000 2.500 41 R HA 0.564 4.894 4.340 -0.016 0.000 0.275 41 R C 0.349 176.657 176.300 0.013 0.000 1.051 41 R CA 0.011 56.141 56.100 0.051 0.000 1.088 41 R CB 0.861 31.132 30.300 -0.049 0.000 1.063 41 R HN 0.713 nan 8.270 nan 0.000 0.511 42 W N 1.360 122.485 121.300 -0.291 0.000 2.820 42 W HA 0.528 5.184 4.660 -0.007 0.000 0.350 42 W C -1.146 175.214 176.519 -0.265 0.000 1.116 42 W CA -1.034 56.005 57.345 -0.509 0.000 1.146 42 W CB 0.679 29.552 29.460 -0.977 0.000 1.433 42 W HN 0.437 nan 8.180 nan 0.000 0.561 43 K N 1.430 121.834 120.400 0.007 0.000 2.395 43 K HA 0.597 4.908 4.320 -0.016 0.000 0.247 43 K C -2.846 173.866 176.600 0.186 0.000 0.973 43 K CA -1.886 54.373 56.287 -0.047 0.000 0.828 43 K CB 2.234 34.707 32.500 -0.046 0.000 1.272 43 K HN 0.080 nan 8.250 nan 0.000 0.439 44 P HA 0.201 nan 4.420 nan 0.000 0.278 44 P C -1.271 176.102 177.300 0.123 0.000 1.238 44 P CA -0.414 62.808 63.100 0.202 0.000 0.794 44 P CB 1.065 32.839 31.700 0.124 0.000 0.955 45 K N 2.727 123.201 120.400 0.124 0.000 2.535 45 K HA 0.476 4.787 4.320 -0.016 0.000 0.251 45 K C -0.935 175.726 176.600 0.102 0.000 0.942 45 K CA -0.462 55.882 56.287 0.095 0.000 0.798 45 K CB 1.124 33.675 32.500 0.086 0.000 1.267 45 K HN 0.209 nan 8.250 nan 0.000 0.434 46 M N 5.922 125.590 119.600 0.113 0.000 2.157 46 M HA 0.432 4.903 4.480 -0.016 0.000 0.354 46 M C -0.226 176.204 176.300 0.216 0.000 1.170 46 M CA -0.708 54.693 55.300 0.167 0.000 1.060 46 M CB 0.340 33.039 32.600 0.164 0.000 1.615 46 M HN 0.702 nan 8.290 nan 0.000 0.460 47 I N -0.425 120.255 120.570 0.184 0.000 2.689 47 I HA 0.908 5.068 4.170 -0.016 0.000 0.299 47 I C 0.168 176.188 176.117 -0.161 0.000 1.059 47 I CA -0.984 60.360 61.300 0.073 0.000 1.055 47 I CB 2.195 40.198 38.000 0.006 0.000 1.243 47 I HN 0.626 nan 8.210 nan 0.000 0.425 48 G N 2.524 110.998 108.800 -0.543 0.000 2.348 48 G HA2 0.677 4.628 3.960 -0.016 0.000 0.312 48 G HA3 0.677 4.628 3.960 -0.016 0.000 0.312 48 G C -0.364 174.227 174.900 -0.515 0.000 1.126 48 G CA -0.404 43.993 45.100 -1.171 0.000 0.865 48 G HN 1.097 nan 8.290 nan 0.000 0.474 49 G N 0.506 109.054 108.800 -0.419 0.000 3.086 49 G HA2 0.420 4.370 3.960 -0.016 0.000 0.282 49 G HA3 0.420 4.370 3.960 -0.016 0.000 0.282 49 G C 0.633 175.428 174.900 -0.174 0.000 1.343 49 G CA -0.482 44.485 45.100 -0.222 0.000 0.895 49 G HN 0.562 nan 8.290 nan 0.000 0.557 50 I N 0.456 120.962 120.570 -0.107 0.000 2.335 50 I HA 0.038 4.198 4.170 -0.016 0.000 0.251 50 I C 2.249 178.331 176.117 -0.058 0.000 1.129 50 I CA 2.343 63.599 61.300 -0.073 0.000 1.402 50 I CB -0.134 37.835 38.000 -0.052 0.000 1.069 50 I HN 0.467 nan 8.210 nan 0.000 0.424 51 G N -0.850 107.917 108.800 -0.055 0.000 3.126 51 G HA2 0.538 4.489 3.960 -0.016 0.000 0.224 51 G HA3 0.538 4.489 3.960 -0.016 0.000 0.224 51 G C 0.598 175.490 174.900 -0.013 0.000 1.142 51 G CA 0.367 45.451 45.100 -0.026 0.000 0.759 51 G HN 0.833 nan 8.290 nan 0.000 0.550 52 G N -0.952 107.819 108.800 -0.048 0.000 2.359 52 G HA2 0.194 4.144 3.960 -0.016 0.000 0.303 52 G HA3 0.194 4.144 3.960 -0.016 0.000 0.303 52 G C -1.160 173.697 174.900 -0.073 0.000 1.293 52 G CA -1.225 43.888 45.100 0.022 0.000 0.964 52 G HN 0.103 nan 8.290 nan 0.000 0.531 53 F N 0.584 120.536 119.950 0.004 0.000 2.379 53 F HA 0.762 5.280 4.527 -0.016 0.000 0.332 53 F C 1.212 177.016 175.800 0.007 0.000 1.096 53 F CA 0.051 58.055 58.000 0.006 0.000 1.105 53 F CB 1.529 40.534 39.000 0.007 0.000 1.189 53 F HN 0.611 nan 8.300 nan 0.000 0.515 54 I N -1.384 119.276 120.570 0.150 0.000 3.095 54 I HA 0.819 4.979 4.170 -0.016 0.000 0.310 54 I C -0.897 175.281 176.117 0.102 0.000 1.196 54 I CA -1.252 60.108 61.300 0.101 0.000 0.985 54 I CB 1.638 39.664 38.000 0.044 0.000 1.250 54 I HN 0.469 nan 8.210 nan 0.000 0.446 55 K N 3.167 123.615 120.400 0.080 0.000 2.156 55 K HA 0.818 5.129 4.320 -0.016 0.000 0.271 55 K C -0.532 176.098 176.600 0.049 0.000 0.995 55 K CA -0.030 56.305 56.287 0.079 0.000 0.890 55 K CB 1.175 33.726 32.500 0.084 0.000 1.073 55 K HN 1.135 nan 8.250 nan 0.000 0.454 56 V N -1.707 118.236 119.914 0.047 0.000 3.158 56 V HA 0.701 4.811 4.120 -0.016 0.000 0.311 56 V C -0.498 175.593 176.094 -0.006 0.000 1.181 56 V CA -1.481 60.819 62.300 0.001 0.000 1.054 56 V CB 1.952 33.779 31.823 0.005 0.000 1.085 56 V HN 0.829 nan 8.190 nan 0.000 0.446 57 R N 1.317 121.751 120.500 -0.110 0.000 2.265 57 R HA 0.479 4.809 4.340 -0.016 0.000 0.319 57 R C -0.680 175.613 176.300 -0.011 0.000 1.006 57 R CA -0.368 55.618 56.100 -0.190 0.000 0.880 57 R CB 1.530 31.416 30.300 -0.690 0.000 1.077 57 R HN 0.876 nan 8.270 nan 0.000 0.454 58 Q N 3.368 123.195 119.800 0.045 0.000 2.340 58 Q HA 0.230 4.561 4.340 -0.016 0.000 0.259 58 Q C -1.503 174.466 176.000 -0.052 0.000 0.964 58 Q CA -0.496 55.340 55.803 0.056 0.000 0.900 58 Q CB 0.799 29.582 28.738 0.075 0.000 1.228 58 Q HN 0.518 nan 8.270 nan 0.000 0.449 59 Y N 2.280 122.648 120.300 0.113 0.000 2.352 59 Y HA 0.340 4.885 4.550 -0.008 0.000 0.339 59 Y C -0.223 175.719 175.900 0.071 0.000 0.992 59 Y CA -0.876 57.288 58.100 0.106 0.000 1.100 59 Y CB 1.493 39.999 38.460 0.077 0.000 1.192 59 Y HN 0.567 nan 8.280 nan 0.000 0.458 60 D N 2.025 122.538 120.400 0.189 0.000 2.217 60 D HA 0.175 4.806 4.640 -0.016 0.000 0.248 60 D C -0.301 176.063 176.300 0.108 0.000 1.008 60 D CA -0.462 53.609 54.000 0.120 0.000 0.914 60 D CB 1.571 42.417 40.800 0.077 0.000 1.182 60 D HN 0.601 nan 8.370 nan 0.000 0.451 61 Q N 0.092 119.939 119.800 0.077 0.000 2.463 61 Q HA -0.162 4.168 4.340 -0.016 0.000 0.299 61 Q C -0.774 175.261 176.000 0.059 0.000 1.353 61 Q CA 0.279 56.118 55.803 0.059 0.000 0.828 61 Q CB -0.556 28.213 28.738 0.051 0.000 1.157 61 Q HN 0.368 nan 8.270 nan 0.000 0.436 62 I N 1.398 122.004 120.570 0.061 0.000 2.365 62 I HA 0.176 4.336 4.170 -0.016 0.000 0.291 62 I C 0.548 176.681 176.117 0.026 0.000 1.004 62 I CA -0.480 60.846 61.300 0.042 0.000 1.311 62 I CB 0.992 39.015 38.000 0.039 0.000 1.401 62 I HN 0.139 nan 8.210 nan 0.000 0.491 63 L N 7.497 128.729 121.223 0.016 0.000 2.360 63 L HA 0.376 4.707 4.340 -0.016 0.000 0.276 63 L C 0.028 176.902 176.870 0.007 0.000 1.121 63 L CA 0.582 55.430 54.840 0.013 0.000 0.845 63 L CB 0.441 42.506 42.059 0.010 0.000 1.143 63 L HN 0.435 nan 8.230 nan 0.000 0.452 64 I N 2.343 122.920 120.570 0.012 0.000 2.692 64 I HA 0.351 4.512 4.170 -0.016 0.000 0.293 64 I C -1.073 175.056 176.117 0.020 0.000 1.200 64 I CA -0.399 60.907 61.300 0.010 0.000 1.036 64 I CB 1.799 39.803 38.000 0.007 0.000 1.258 64 I HN 0.585 nan 8.210 nan 0.000 0.421 65 E N 7.349 127.562 120.200 0.021 0.000 2.179 65 E HA 0.537 4.878 4.350 -0.016 0.000 0.275 65 E C -1.267 175.355 176.600 0.038 0.000 0.945 65 E CA -0.735 55.687 56.400 0.036 0.000 0.792 65 E CB 2.753 32.471 29.700 0.031 0.000 1.125 65 E HN 0.431 nan 8.360 nan 0.000 0.397 66 I N 1.934 122.538 120.570 0.057 0.000 2.411 66 I HA 0.141 4.301 4.170 -0.016 0.000 0.284 66 I C -0.192 175.959 176.117 0.056 0.000 1.012 66 I CA -0.608 60.712 61.300 0.034 0.000 1.119 66 I CB 1.290 39.293 38.000 0.006 0.000 1.261 66 I HN 0.712 nan 8.210 nan 0.000 0.448 67 C N 5.068 124.397 119.300 0.047 0.000 4.268 67 C HA -0.158 4.292 4.460 -0.016 0.000 0.299 67 C C 1.663 176.749 174.990 0.160 0.000 1.429 67 C CA 0.669 59.731 59.018 0.073 0.000 2.018 67 C CB -2.533 25.228 27.740 0.035 0.000 1.277 67 C HN 1.336 nan 8.230 nan 0.000 0.767 68 G N -1.488 107.382 108.800 0.118 0.000 2.234 68 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.260 68 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.260 68 G C -0.268 174.691 174.900 0.098 0.000 0.987 68 G CA 0.674 45.830 45.100 0.094 0.000 0.625 68 G HN 0.844 nan 8.290 nan 0.000 0.532 69 H N 1.456 120.527 119.070 0.002 0.000 2.604 69 H HA 0.527 5.073 4.556 -0.016 0.000 0.306 69 H C 0.642 175.971 175.328 0.003 0.000 1.075 69 H CA -0.099 55.950 56.048 0.003 0.000 1.357 69 H CB 0.789 30.554 29.762 0.004 0.000 1.426 69 H HN 0.258 nan 8.280 nan 0.000 0.470 70 K N 2.207 122.651 120.400 0.073 0.000 2.350 70 K HA 0.589 4.899 4.320 -0.016 0.000 0.279 70 K C -0.301 176.332 176.600 0.056 0.000 1.027 70 K CA -0.309 56.006 56.287 0.047 0.000 0.969 70 K CB 0.996 33.506 32.500 0.017 0.000 0.954 70 K HN 0.661 nan 8.250 nan 0.000 0.474 71 A N 3.276 126.123 122.820 0.044 0.000 2.566 71 A HA 0.782 5.093 4.320 -0.016 0.000 0.292 71 A C -1.162 176.439 177.584 0.029 0.000 1.112 71 A CA -0.851 51.209 52.037 0.039 0.000 0.707 71 A CB 1.192 20.215 19.000 0.038 0.000 1.302 71 A HN 0.661 nan 8.150 nan 0.000 0.409 72 I N 0.611 121.198 120.570 0.029 0.000 2.571 72 I HA 0.632 4.793 4.170 -0.016 0.000 0.286 72 I C 0.239 176.375 176.117 0.032 0.000 1.134 72 I CA -0.179 61.138 61.300 0.028 0.000 1.052 72 I CB 2.034 40.050 38.000 0.026 0.000 1.237 72 I HN 1.088 nan 8.210 nan 0.000 0.435 73 G N 3.156 111.979 108.800 0.037 0.000 2.427 73 G HA2 0.353 4.304 3.960 -0.016 0.000 0.306 73 G HA3 0.353 4.304 3.960 -0.016 0.000 0.306 73 G C -1.344 173.588 174.900 0.054 0.000 1.280 73 G CA -0.479 44.646 45.100 0.041 0.000 0.837 73 G HN 0.290 nan 8.290 nan 0.000 0.482 74 T N 0.468 115.056 114.554 0.056 0.000 2.832 74 T HA 0.512 4.853 4.350 -0.016 0.000 0.296 74 T C -0.209 174.536 174.700 0.075 0.000 0.968 74 T CA 0.039 62.184 62.100 0.075 0.000 1.107 74 T CB 1.199 70.106 68.868 0.065 0.000 0.916 74 T HN 0.541 nan 8.240 nan 0.000 0.517 75 V N 5.580 125.557 119.914 0.106 0.000 2.487 75 V HA 0.429 4.540 4.120 -0.016 0.000 0.298 75 V C -0.072 176.107 176.094 0.143 0.000 1.028 75 V CA -0.895 61.460 62.300 0.091 0.000 0.860 75 V CB 1.484 33.338 31.823 0.052 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 4.905 126.186 121.223 0.097 0.000 2.357 76 L HA 0.730 5.060 4.340 -0.016 0.000 0.273 76 L C -0.589 176.323 176.870 0.070 0.000 1.080 76 L CA -0.819 54.080 54.840 0.099 0.000 0.803 76 L CB 1.674 43.768 42.059 0.058 0.000 1.174 76 L HN 0.318 nan 8.230 nan 0.000 0.443 77 V N 1.101 121.056 119.914 0.069 0.000 2.531 77 V HA 0.932 5.042 4.120 -0.016 0.000 0.301 77 V C 0.252 176.325 176.094 -0.035 0.000 1.034 77 V CA -0.261 62.044 62.300 0.008 0.000 0.865 77 V CB 1.392 33.222 31.823 0.013 0.000 0.995 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 4.757 113.534 108.800 -0.039 0.000 2.342 78 G HA2 0.498 4.448 3.960 -0.016 0.000 0.297 78 G HA3 0.498 4.448 3.960 -0.016 0.000 0.297 78 G C -3.185 171.695 174.900 -0.034 0.000 1.313 78 G CA -0.567 44.507 45.100 -0.043 0.000 0.830 78 G HN 0.407 nan 8.290 nan 0.000 0.506 79 P HA 0.203 nan 4.420 nan 0.000 0.220 79 P C 0.241 177.528 177.300 -0.022 0.000 1.806 79 P CA 0.198 63.283 63.100 -0.024 0.000 0.976 79 P CB -0.011 31.678 31.700 -0.019 0.000 1.952 80 T N 2.337 116.877 114.554 -0.024 0.000 2.913 80 T HA 0.214 4.554 4.350 -0.016 0.000 0.297 80 T C -0.824 173.862 174.700 -0.022 0.000 1.029 80 T CA -1.669 60.416 62.100 -0.024 0.000 1.104 80 T CB 0.444 69.298 68.868 -0.023 0.000 0.964 80 T HN 0.102 nan 8.240 nan 0.000 0.532 81 P HA 0.066 nan 4.420 nan 0.000 0.218 81 P C 0.256 177.544 177.300 -0.019 0.000 1.149 81 P CA 0.632 63.720 63.100 -0.020 0.000 0.817 81 P CB 0.215 31.902 31.700 -0.021 0.000 0.785 82 V N -0.993 118.909 119.914 -0.020 0.000 3.120 82 V HA 0.260 4.371 4.120 -0.016 0.000 0.303 82 V C -1.305 174.778 176.094 -0.019 0.000 1.238 82 V CA -1.139 61.150 62.300 -0.018 0.000 1.008 82 V CB 1.991 33.804 31.823 -0.017 0.000 1.064 82 V HN -0.113 nan 8.190 nan 0.000 0.434 83 N N 4.049 122.738 118.700 -0.019 0.000 2.359 83 N HA 0.296 5.026 4.740 -0.016 0.000 0.261 83 N C -0.785 174.715 175.510 -0.017 0.000 1.267 83 N CA 0.522 53.561 53.050 -0.019 0.000 0.864 83 N CB 0.285 38.761 38.487 -0.018 0.000 1.063 83 N HN 0.513 nan 8.380 nan 0.000 0.474 84 I N 3.126 123.686 120.570 -0.016 0.000 2.466 84 I HA 0.284 4.445 4.170 -0.016 0.000 0.289 84 I C -0.639 175.471 176.117 -0.013 0.000 1.026 84 I CA -0.779 60.511 61.300 -0.016 0.000 1.078 84 I CB 1.578 39.567 38.000 -0.019 0.000 1.249 84 I HN 0.338 nan 8.210 nan 0.000 0.429 85 I N 5.682 126.244 120.570 -0.013 0.000 2.297 85 I HA 0.385 4.546 4.170 -0.016 0.000 0.291 85 I C 0.797 176.907 176.117 -0.012 0.000 1.033 85 I CA 0.002 61.295 61.300 -0.011 0.000 1.253 85 I CB 0.394 38.386 38.000 -0.014 0.000 1.396 85 I HN 0.600 nan 8.210 nan 0.000 0.476 86 G N 5.690 114.486 108.800 -0.008 0.000 2.642 86 G HA2 0.405 4.355 3.960 -0.016 0.000 0.291 86 G HA3 0.405 4.355 3.960 -0.016 0.000 0.291 86 G C 0.845 175.742 174.900 -0.005 0.000 1.345 86 G CA -0.537 44.559 45.100 -0.008 0.000 1.043 86 G HN 0.536 nan 8.290 nan 0.000 0.528 87 R N 0.119 120.617 120.500 -0.003 0.000 2.152 87 R HA -0.131 4.200 4.340 -0.016 0.000 0.232 87 R C 2.441 178.743 176.300 0.003 0.000 1.117 87 R CA 1.446 57.545 56.100 -0.001 0.000 0.981 87 R CB -0.166 30.134 30.300 0.001 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.273 119.978 118.700 0.008 0.000 2.104 88 N HA -0.203 4.527 4.740 -0.016 0.000 0.190 88 N C 1.655 177.172 175.510 0.011 0.000 1.024 88 N CA 1.549 54.606 53.050 0.013 0.000 0.853 88 N CB -0.434 38.064 38.487 0.019 0.000 1.008 88 N HN 0.277 nan 8.380 nan 0.000 0.424 89 L N -0.028 121.200 121.223 0.009 0.000 2.298 89 L HA 0.172 4.502 4.340 -0.016 0.000 0.209 89 L C 2.534 179.402 176.870 -0.002 0.000 1.084 89 L CA 0.095 54.939 54.840 0.007 0.000 0.816 89 L CB -0.235 41.828 42.059 0.008 0.000 0.967 89 L HN 0.023 nan 8.230 nan 0.000 0.460 90 L N -0.405 120.813 121.223 -0.009 0.000 2.042 90 L HA -0.213 4.117 4.340 -0.016 0.000 0.210 90 L C 2.586 179.447 176.870 -0.015 0.000 1.076 90 L CA 1.508 56.336 54.840 -0.020 0.000 0.749 90 L CB -1.001 41.046 42.059 -0.020 0.000 0.893 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 T N -1.122 113.430 114.554 -0.004 0.000 2.746 91 T HA -0.283 4.058 4.350 -0.016 0.000 0.267 91 T C 1.857 176.561 174.700 0.006 0.000 1.039 91 T CA 1.615 63.715 62.100 0.000 0.000 1.142 91 T CB -0.161 68.709 68.868 0.005 0.000 0.866 91 T HN 0.364 nan 8.240 nan 0.000 0.444 92 Q N 0.953 120.759 119.800 0.010 0.000 2.124 92 Q HA -0.089 4.242 4.340 -0.016 0.000 0.202 92 Q C 2.147 178.164 176.000 0.028 0.000 0.977 92 Q CA 1.400 57.215 55.803 0.020 0.000 0.850 92 Q CB -0.374 28.377 28.738 0.022 0.000 0.901 92 Q HN 0.780 nan 8.270 nan 0.000 0.429 93 I N -3.700 116.880 120.570 0.017 0.000 3.564 93 I HA 0.352 4.512 4.170 -0.016 0.000 0.294 93 I C 0.895 177.013 176.117 0.001 0.000 1.289 93 I CA 0.642 61.955 61.300 0.022 0.000 1.325 93 I CB -0.204 37.767 38.000 -0.049 0.000 1.039 93 I HN 0.285 nan 8.210 nan 0.000 0.474 94 G N 1.309 110.110 108.800 0.001 0.000 2.149 94 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.235 94 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.235 94 G C 0.148 175.037 174.900 -0.019 0.000 1.018 94 G CA 0.026 45.127 45.100 0.001 0.000 0.728 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 1.823 121.103 119.300 -0.033 0.000 2.527 95 C HA 0.858 5.308 4.460 -0.016 0.000 0.396 95 C C 1.176 176.154 174.990 -0.020 0.000 1.289 95 C CA 0.765 59.761 59.018 -0.037 0.000 2.047 95 C CB -0.032 27.678 27.740 -0.050 0.000 2.568 95 C HN 1.070 nan 8.230 nan 0.000 0.573 96 T N 4.273 118.818 114.554 -0.015 0.000 2.916 96 T HA 0.639 4.980 4.350 -0.016 0.000 0.292 96 T C -0.798 173.903 174.700 0.002 0.000 1.064 96 T CA -0.801 61.294 62.100 -0.008 0.000 1.011 96 T CB 0.986 69.846 68.868 -0.013 0.000 1.152 96 T HN 0.603 nan 8.240 nan 0.000 0.510 97 L N 1.724 122.957 121.223 0.017 0.000 2.325 97 L HA 0.600 4.930 4.340 -0.016 0.000 0.279 97 L C -0.387 176.511 176.870 0.047 0.000 1.054 97 L CA -0.791 54.081 54.840 0.053 0.000 0.804 97 L CB 1.033 43.149 42.059 0.095 0.000 1.200 97 L HN 0.737 nan 8.230 nan 0.000 0.436 98 N N 2.582 121.332 118.700 0.084 0.000 2.287 98 N HA 0.742 5.473 4.740 -0.016 0.000 0.289 98 N C -1.243 174.365 175.510 0.162 0.000 1.066 98 N CA -0.512 52.552 53.050 0.023 0.000 0.841 98 N CB 2.104 40.594 38.487 0.005 0.000 1.599 98 N HN 0.439 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574