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 1izh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.818 120.629 119.800 0.017 0.000 2.322 2 Q HA 0.688 5.030 4.340 0.004 0.000 0.265 2 Q C -1.178 174.832 176.000 0.017 0.000 0.985 2 Q CA -0.612 55.199 55.803 0.014 0.000 0.849 2 Q CB 1.030 29.781 28.738 0.022 0.000 1.274 2 Q HN 0.395 nan 8.270 nan 0.000 0.449 3 I N 3.991 124.564 120.570 0.005 0.000 2.389 3 I HA 0.285 4.457 4.170 0.004 0.000 0.288 3 I C 0.388 176.497 176.117 -0.014 0.000 0.999 3 I CA -0.760 60.543 61.300 0.005 0.000 1.129 3 I CB 1.887 39.885 38.000 -0.004 0.000 1.288 3 I HN 0.718 nan 8.210 nan 0.000 0.444 4 T N 3.622 118.178 114.554 0.004 0.000 2.816 4 T HA 0.469 4.821 4.350 0.004 0.000 0.282 4 T C 0.458 175.087 174.700 -0.118 0.000 0.993 4 T CA -0.573 61.488 62.100 -0.064 0.000 0.994 4 T CB 1.354 70.257 68.868 0.060 0.000 1.025 4 T HN 0.487 nan 8.240 nan 0.000 0.529 5 L N -0.335 120.699 121.223 -0.315 0.000 3.014 5 L HA 0.322 4.664 4.340 0.004 0.000 0.263 5 L C 1.102 177.813 176.870 -0.265 0.000 1.207 5 L CA -0.566 54.116 54.840 -0.263 0.000 1.017 5 L CB -0.177 41.715 42.059 -0.278 0.000 1.360 5 L HN 0.775 nan 8.230 nan 0.000 0.560 6 W N 0.664 121.958 121.300 -0.012 0.000 2.374 6 W HA -0.093 4.569 4.660 0.003 0.000 0.288 6 W C 0.999 177.511 176.519 -0.011 0.000 1.218 6 W CA 0.104 57.442 57.345 -0.011 0.000 1.245 6 W CB -0.083 29.373 29.460 -0.008 0.000 1.126 6 W HN 0.184 nan 8.180 nan 0.000 0.545 7 Q N -0.934 118.971 119.800 0.175 0.000 2.445 7 Q HA 0.386 4.728 4.340 0.004 0.000 0.281 7 Q C -0.251 175.772 176.000 0.039 0.000 1.101 7 Q CA -1.005 54.857 55.803 0.097 0.000 0.833 7 Q CB 1.061 29.855 28.738 0.093 0.000 1.416 7 Q HN -0.123 nan 8.270 nan 0.000 0.451 8 R N 2.040 122.553 120.500 0.023 0.000 2.585 8 R HA 0.073 4.415 4.340 0.004 0.000 0.275 8 R C -1.880 174.422 176.300 0.002 0.000 1.018 8 R CA -0.811 55.290 56.100 0.003 0.000 1.072 8 R CB -0.070 30.231 30.300 0.001 0.000 0.953 8 R HN 0.382 nan 8.270 nan 0.000 0.419 9 P HA 0.076 nan 4.420 nan 0.000 0.238 9 P C -0.752 176.545 177.300 -0.006 0.000 1.794 9 P CA 0.169 63.263 63.100 -0.009 0.000 1.088 9 P CB 0.162 31.848 31.700 -0.023 0.000 1.923 10 L N 3.311 124.535 121.223 0.001 0.000 2.312 10 L HA 0.515 4.857 4.340 0.004 0.000 0.281 10 L C 0.852 177.725 176.870 0.005 0.000 1.070 10 L CA -0.744 54.097 54.840 0.002 0.000 0.805 10 L CB 1.606 43.668 42.059 0.004 0.000 1.174 10 L HN 0.142 nan 8.230 nan 0.000 0.434 11 V N -0.711 119.205 119.914 0.004 0.000 3.160 11 V HA 0.579 4.701 4.120 0.004 0.000 0.310 11 V C -0.248 175.851 176.094 0.008 0.000 1.181 11 V CA -0.662 61.643 62.300 0.008 0.000 1.047 11 V CB 1.979 33.807 31.823 0.009 0.000 1.068 11 V HN 0.609 nan 8.190 nan 0.000 0.441 12 T N 3.929 118.490 114.554 0.011 0.000 2.771 12 T HA 0.665 5.018 4.350 0.004 0.000 0.291 12 T C 0.013 174.720 174.700 0.011 0.000 0.954 12 T CA 0.055 62.161 62.100 0.009 0.000 1.045 12 T CB 0.344 69.218 68.868 0.010 0.000 0.917 12 T HN 0.894 nan 8.240 nan 0.000 0.484 13 I N 0.169 120.743 120.570 0.006 0.000 2.863 13 I HA 0.754 4.927 4.170 0.004 0.000 0.311 13 I C -0.489 175.630 176.117 0.002 0.000 1.026 13 I CA -1.237 60.067 61.300 0.007 0.000 1.077 13 I CB 1.994 39.996 38.000 0.003 0.000 1.262 13 I HN 0.345 nan 8.210 nan 0.000 0.461 14 K N 4.745 125.147 120.400 0.003 0.000 2.376 14 K HA 0.700 5.022 4.320 0.004 0.000 0.257 14 K C -1.772 174.824 176.600 -0.007 0.000 0.939 14 K CA -0.705 55.580 56.287 -0.003 0.000 0.809 14 K CB 2.102 34.602 32.500 -0.001 0.000 1.121 14 K HN 0.831 nan 8.250 nan 0.000 0.425 15 I N 2.601 123.161 120.570 -0.016 0.000 2.710 15 I HA 0.285 4.458 4.170 0.004 0.000 0.290 15 I C 0.164 176.259 176.117 -0.037 0.000 1.318 15 I CA 0.049 61.334 61.300 -0.026 0.000 1.045 15 I CB 1.777 39.759 38.000 -0.031 0.000 1.307 15 I HN 0.879 nan 8.210 nan 0.000 0.424 16 G N 4.720 113.497 108.800 -0.039 0.000 2.283 16 G HA2 -0.124 3.838 3.960 0.004 0.000 0.280 16 G HA3 -0.124 3.838 3.960 0.004 0.000 0.280 16 G C 1.074 175.953 174.900 -0.034 0.000 1.029 16 G CA 0.737 45.810 45.100 -0.045 0.000 0.840 16 G HN 2.138 nan 8.290 nan 0.000 0.505 17 G N -2.105 106.681 108.800 -0.024 0.000 2.212 17 G HA2 -0.273 3.689 3.960 0.004 0.000 0.266 17 G HA3 -0.273 3.689 3.960 0.004 0.000 0.266 17 G C 0.372 175.261 174.900 -0.018 0.000 0.978 17 G CA 1.235 46.324 45.100 -0.018 0.000 0.632 17 G HN 1.182 nan 8.290 nan 0.000 0.537 18 Q N -0.466 119.320 119.800 -0.023 0.000 2.214 18 Q HA 0.754 5.096 4.340 0.004 0.000 0.251 18 Q C 0.041 176.031 176.000 -0.017 0.000 0.936 18 Q CA -0.599 55.191 55.803 -0.022 0.000 0.894 18 Q CB 1.676 30.396 28.738 -0.029 0.000 1.252 18 Q HN 0.361 nan 8.270 nan 0.000 0.448 19 L N 1.547 122.761 121.223 -0.014 0.000 2.325 19 L HA 0.577 4.919 4.340 0.004 0.000 0.278 19 L C -0.354 176.510 176.870 -0.011 0.000 1.023 19 L CA -0.524 54.310 54.840 -0.010 0.000 0.811 19 L CB 1.193 43.248 42.059 -0.006 0.000 1.249 19 L HN 0.448 nan 8.230 nan 0.000 0.431 20 K N 1.885 122.280 120.400 -0.009 0.000 2.532 20 K HA 0.436 4.758 4.320 0.004 0.000 0.265 20 K C -1.454 175.143 176.600 -0.006 0.000 0.948 20 K CA -1.062 55.219 56.287 -0.010 0.000 0.842 20 K CB 2.586 35.076 32.500 -0.015 0.000 1.392 20 K HN 0.323 nan 8.250 nan 0.000 0.436 21 E N 1.050 121.246 120.200 -0.006 0.000 2.227 21 E HA 0.550 4.902 4.350 0.004 0.000 0.282 21 E C -0.926 175.671 176.600 -0.005 0.000 1.015 21 E CA -0.417 55.981 56.400 -0.003 0.000 0.823 21 E CB 1.824 31.522 29.700 -0.002 0.000 1.081 21 E HN 0.670 nan 8.360 nan 0.000 0.396 22 A N 2.523 125.340 122.820 -0.004 0.000 2.556 22 A HA 0.568 4.890 4.320 0.004 0.000 0.294 22 A C -1.438 176.142 177.584 -0.006 0.000 1.091 22 A CA -0.743 51.291 52.037 -0.006 0.000 0.704 22 A CB 1.252 20.248 19.000 -0.006 0.000 1.300 22 A HN 0.415 nan 8.150 nan 0.000 0.406 23 L N 1.499 122.716 121.223 -0.009 0.000 2.264 23 L HA 0.534 4.876 4.340 0.004 0.000 0.289 23 L C -0.695 176.166 176.870 -0.014 0.000 1.044 23 L CA -0.257 54.576 54.840 -0.012 0.000 0.807 23 L CB 0.564 42.614 42.059 -0.014 0.000 1.192 23 L HN 0.577 nan 8.230 nan 0.000 0.425 24 L N 5.185 126.398 121.223 -0.016 0.000 2.456 24 L HA 0.245 4.588 4.340 0.004 0.000 0.277 24 L C -0.374 176.482 176.870 -0.025 0.000 1.124 24 L CA 0.102 54.929 54.840 -0.021 0.000 0.880 24 L CB 0.182 42.226 42.059 -0.024 0.000 1.192 24 L HN 0.605 nan 8.230 nan 0.000 0.463 25 D N 1.929 122.315 120.400 -0.023 0.000 2.420 25 D HA 0.094 4.736 4.640 0.004 0.000 0.255 25 D C 1.152 177.437 176.300 -0.025 0.000 1.185 25 D CA -0.396 53.588 54.000 -0.026 0.000 0.904 25 D CB 1.377 42.163 40.800 -0.025 0.000 1.102 25 D HN 0.569 nan 8.370 nan 0.000 0.534 26 T N -0.306 114.231 114.554 -0.029 0.000 3.007 26 T HA -0.004 4.348 4.350 0.004 0.000 0.270 26 T C 1.708 176.393 174.700 -0.025 0.000 1.107 26 T CA 0.837 62.922 62.100 -0.025 0.000 1.118 26 T CB 0.021 68.874 68.868 -0.026 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.621 109.402 108.800 -0.031 0.000 2.985 27 G HA2 0.486 4.449 3.960 0.004 0.000 0.209 27 G HA3 0.486 4.449 3.960 0.004 0.000 0.209 27 G C 0.451 175.332 174.900 -0.030 0.000 1.165 27 G CA 0.026 45.107 45.100 -0.032 0.000 0.776 27 G HN 0.818 nan 8.290 nan 0.000 0.541 28 A N 0.488 123.293 122.820 -0.026 0.000 2.260 28 A HA 0.517 4.840 4.320 0.004 0.000 0.314 28 A C 0.711 178.287 177.584 -0.014 0.000 1.257 28 A CA -0.479 51.544 52.037 -0.023 0.000 0.871 28 A CB 0.781 19.769 19.000 -0.021 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 1.009 121.402 120.400 -0.012 0.000 2.144 29 D HA -0.062 4.580 4.640 0.004 0.000 0.199 29 D C 0.047 176.349 176.300 0.003 0.000 0.984 29 D CA 1.604 55.603 54.000 -0.003 0.000 0.834 29 D CB 0.272 41.073 40.800 0.001 0.000 0.955 29 D HN 0.621 nan 8.370 nan 0.000 0.465 30 D N -0.845 119.557 120.400 0.004 0.000 2.450 30 D HA 0.266 4.908 4.640 0.004 0.000 0.238 30 D C -0.383 175.922 176.300 0.009 0.000 1.020 30 D CA -0.352 53.656 54.000 0.012 0.000 1.010 30 D CB 1.558 42.370 40.800 0.020 0.000 1.342 30 D HN -0.278 nan 8.370 nan 0.000 0.530 31 T N 0.552 115.116 114.554 0.016 0.000 2.767 31 T HA 0.484 4.837 4.350 0.004 0.000 0.288 31 T C -0.237 174.474 174.700 0.018 0.000 0.963 31 T CA -0.469 61.639 62.100 0.013 0.000 1.019 31 T CB 0.832 69.710 68.868 0.017 0.000 0.923 31 T HN 0.050 nan 8.240 nan 0.000 0.468 32 V N 5.349 125.268 119.914 0.009 0.000 2.577 32 V HA 0.540 4.663 4.120 0.004 0.000 0.303 32 V C -0.484 175.610 176.094 -0.000 0.000 1.042 32 V CA -0.904 61.402 62.300 0.009 0.000 0.872 32 V CB 1.609 33.434 31.823 0.004 0.000 0.998 32 V HN 0.723 nan 8.190 nan 0.000 0.423 33 L N 2.588 123.810 121.223 -0.003 0.000 2.333 33 L HA 0.612 4.954 4.340 0.004 0.000 0.269 33 L C 0.465 177.323 176.870 -0.020 0.000 1.010 33 L CA -0.813 54.018 54.840 -0.016 0.000 0.818 33 L CB 2.078 44.121 42.059 -0.026 0.000 1.306 33 L HN 0.606 nan 8.230 nan 0.000 0.430 34 E N 1.035 121.220 120.200 -0.024 0.000 2.442 34 E HA -0.002 4.350 4.350 0.004 0.000 0.260 34 E C -0.469 176.108 176.600 -0.038 0.000 1.148 34 E CA -0.365 56.019 56.400 -0.026 0.000 0.976 34 E CB 0.425 30.110 29.700 -0.024 0.000 0.967 34 E HN 0.352 nan 8.360 nan 0.000 0.454 35 E N 1.439 121.615 120.200 -0.039 0.000 2.558 35 E HA -0.040 4.312 4.350 0.004 0.000 0.255 35 E C 0.045 176.609 176.600 -0.061 0.000 0.968 35 E CA 0.945 57.314 56.400 -0.052 0.000 0.939 35 E CB 0.146 29.818 29.700 -0.047 0.000 0.921 35 E HN 0.393 nan 8.360 nan 0.000 0.477 36 M N 1.224 120.774 119.600 -0.085 0.000 2.732 36 M HA 0.361 4.843 4.480 0.004 0.000 0.272 36 M C -0.912 175.305 176.300 -0.138 0.000 1.203 36 M CA -0.936 54.305 55.300 -0.097 0.000 0.841 36 M CB 1.791 34.331 32.600 -0.099 0.000 1.685 36 M HN 0.030 nan 8.290 nan 0.000 0.492 37 N N 1.520 120.143 118.700 -0.127 0.000 2.499 37 N HA 0.659 5.401 4.740 0.004 0.000 0.281 37 N C -1.896 173.471 175.510 -0.238 0.000 1.098 37 N CA -0.022 52.938 53.050 -0.149 0.000 0.979 37 N CB 0.941 39.381 38.487 -0.078 0.000 1.121 37 N HN 0.686 nan 8.380 nan 0.000 0.466 38 L N 3.312 124.300 121.223 -0.391 0.000 2.350 38 L HA 0.567 4.909 4.340 0.004 0.000 0.260 38 L C -2.151 174.586 176.870 -0.222 0.000 1.015 38 L CA -1.781 52.791 54.840 -0.447 0.000 0.821 38 L CB 2.636 44.147 42.059 -0.914 0.000 1.370 38 L HN 0.451 nan 8.230 nan 0.000 0.416 39 P HA 0.461 nan 4.420 nan 0.000 0.277 39 P C -0.134 177.297 177.300 0.218 0.000 1.240 39 P CA 0.203 63.349 63.100 0.076 0.000 0.798 39 P CB 1.614 33.340 31.700 0.043 0.000 0.979 40 G N 1.303 110.248 108.800 0.242 0.000 2.549 40 G HA2 -0.064 3.898 3.960 0.004 0.000 0.404 40 G HA3 -0.064 3.898 3.960 0.004 0.000 0.404 40 G C -0.635 174.440 174.900 0.291 0.000 1.292 40 G CA -0.452 44.789 45.100 0.235 0.000 0.935 40 G HN 0.942 nan 8.290 nan 0.000 0.512 41 R N -0.404 120.187 120.500 0.151 0.000 2.577 41 R HA 0.773 5.115 4.340 0.004 0.000 0.269 41 R C 0.281 176.569 176.300 -0.020 0.000 1.084 41 R CA -0.104 55.998 56.100 0.004 0.000 1.163 41 R CB 1.015 31.262 30.300 -0.088 0.000 1.100 41 R HN 1.404 nan 8.270 nan 0.000 0.547 42 W N -0.257 120.883 121.300 -0.268 0.000 3.074 42 W HA 0.467 5.129 4.660 0.003 0.000 0.332 42 W C -1.873 174.492 176.519 -0.257 0.000 1.253 42 W CA -1.193 55.871 57.345 -0.468 0.000 1.180 42 W CB 0.894 29.728 29.460 -1.043 0.000 1.445 42 W HN 0.781 nan 8.180 nan 0.000 0.573 43 K N 1.367 121.809 120.400 0.071 0.000 2.435 43 K HA 0.636 4.958 4.320 0.004 0.000 0.251 43 K C -2.869 173.890 176.600 0.265 0.000 0.954 43 K CA -1.803 54.492 56.287 0.015 0.000 0.820 43 K CB 2.784 35.250 32.500 -0.056 0.000 1.292 43 K HN 0.012 nan 8.250 nan 0.000 0.436 44 P HA 0.166 nan 4.420 nan 0.000 0.274 44 P C -1.306 176.065 177.300 0.119 0.000 1.237 44 P CA -0.303 62.935 63.100 0.230 0.000 0.793 44 P CB 0.892 32.716 31.700 0.207 0.000 0.977 45 K N 1.123 121.583 120.400 0.101 0.000 2.557 45 K HA 0.455 4.777 4.320 0.004 0.000 0.261 45 K C -1.149 175.504 176.600 0.088 0.000 0.932 45 K CA -0.636 55.699 56.287 0.081 0.000 0.829 45 K CB 1.372 33.919 32.500 0.078 0.000 1.358 45 K HN 0.291 nan 8.250 nan 0.000 0.430 46 M N 5.377 125.038 119.600 0.102 0.000 2.268 46 M HA 0.449 4.931 4.480 0.004 0.000 0.344 46 M C -0.234 176.207 176.300 0.234 0.000 1.106 46 M CA -0.730 54.667 55.300 0.162 0.000 1.010 46 M CB 0.722 33.397 32.600 0.125 0.000 1.649 46 M HN 0.605 nan 8.290 nan 0.000 0.443 47 I N -0.417 120.287 120.570 0.223 0.000 2.608 47 I HA 1.021 5.193 4.170 0.004 0.000 0.295 47 I C -0.177 175.926 176.117 -0.024 0.000 1.049 47 I CA -0.731 60.641 61.300 0.119 0.000 1.063 47 I CB 2.384 40.410 38.000 0.042 0.000 1.248 47 I HN 0.638 nan 8.210 nan 0.000 0.424 48 G N 2.231 110.824 108.800 -0.345 0.000 2.519 48 G HA2 0.826 4.788 3.960 0.004 0.000 0.307 48 G HA3 0.826 4.788 3.960 0.004 0.000 0.307 48 G C -0.826 173.785 174.900 -0.480 0.000 1.266 48 G CA -0.558 43.988 45.100 -0.923 0.000 0.970 48 G HN 1.129 nan 8.290 nan 0.000 0.481 49 G N -0.562 107.992 108.800 -0.411 0.000 2.664 49 G HA2 0.448 4.410 3.960 0.004 0.000 0.303 49 G HA3 0.448 4.410 3.960 0.004 0.000 0.303 49 G C -0.791 174.000 174.900 -0.182 0.000 1.243 49 G CA -0.854 44.109 45.100 -0.227 0.000 0.826 49 G HN 0.591 nan 8.290 nan 0.000 0.498 50 I N 1.793 122.296 120.570 -0.112 0.000 2.752 50 I HA 0.279 4.452 4.170 0.004 0.000 0.289 50 I C 1.734 177.809 176.117 -0.070 0.000 1.197 50 I CA 2.225 63.479 61.300 -0.077 0.000 1.432 50 I CB 0.026 37.994 38.000 -0.054 0.000 1.359 50 I HN 1.525 nan 8.210 nan 0.000 0.571 51 G N 3.924 112.695 108.800 -0.048 0.000 2.234 51 G HA2 -0.050 3.913 3.960 0.004 0.000 0.235 51 G HA3 -0.050 3.913 3.960 0.004 0.000 0.235 51 G C 0.626 175.521 174.900 -0.010 0.000 0.997 51 G CA 0.086 45.171 45.100 -0.024 0.000 0.623 51 G HN 1.656 nan 8.290 nan 0.000 0.514 52 G N -1.131 107.633 108.800 -0.059 0.000 2.341 52 G HA2 0.350 4.312 3.960 0.004 0.000 0.196 52 G HA3 0.350 4.312 3.960 0.004 0.000 0.196 52 G C -0.416 174.397 174.900 -0.145 0.000 1.231 52 G CA -0.166 44.938 45.100 0.006 0.000 1.155 52 G HN 1.142 nan 8.290 nan 0.000 0.529 53 F N 0.951 120.903 119.950 0.003 0.000 2.538 53 F HA 0.799 5.326 4.527 0.000 0.000 0.325 53 F C 0.929 176.731 175.800 0.004 0.000 1.066 53 F CA -0.568 57.434 58.000 0.004 0.000 0.946 53 F CB 1.981 40.984 39.000 0.006 0.000 1.199 53 F HN 0.655 nan 8.300 nan 0.000 0.473 54 I N -0.700 119.977 120.570 0.180 0.000 2.892 54 I HA 0.593 4.765 4.170 0.004 0.000 0.306 54 I C -1.244 174.939 176.117 0.110 0.000 1.078 54 I CA -1.147 60.220 61.300 0.112 0.000 1.032 54 I CB 2.220 40.252 38.000 0.053 0.000 1.229 54 I HN 0.487 nan 8.210 nan 0.000 0.435 55 K N 3.682 124.126 120.400 0.073 0.000 2.183 55 K HA 0.689 5.011 4.320 0.004 0.000 0.274 55 K C -0.898 175.724 176.600 0.037 0.000 1.009 55 K CA -0.599 55.725 56.287 0.062 0.000 0.888 55 K CB 1.541 34.071 32.500 0.050 0.000 1.078 55 K HN 0.683 nan 8.250 nan 0.000 0.459 56 V N 0.551 120.489 119.914 0.039 0.000 3.102 56 V HA 0.631 4.753 4.120 0.004 0.000 0.312 56 V C -0.944 175.151 176.094 0.002 0.000 1.135 56 V CA -1.273 61.036 62.300 0.015 0.000 1.022 56 V CB 1.799 33.642 31.823 0.033 0.000 1.056 56 V HN 0.767 nan 8.190 nan 0.000 0.436 57 R N 1.485 121.950 120.500 -0.058 0.000 2.346 57 R HA 0.482 4.824 4.340 0.004 0.000 0.311 57 R C -0.697 175.600 176.300 -0.005 0.000 0.983 57 R CA -0.467 55.559 56.100 -0.124 0.000 0.880 57 R CB 1.849 31.814 30.300 -0.558 0.000 1.100 57 R HN 0.897 nan 8.270 nan 0.000 0.453 58 Q N 3.456 123.270 119.800 0.022 0.000 2.331 58 Q HA 0.206 4.548 4.340 0.004 0.000 0.257 58 Q C -1.477 174.486 176.000 -0.062 0.000 0.957 58 Q CA -0.457 55.375 55.803 0.047 0.000 0.923 58 Q CB 0.747 29.524 28.738 0.065 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.457 122.829 120.300 0.119 0.000 2.335 59 Y HA 0.314 4.866 4.550 0.003 0.000 0.338 59 Y C -0.169 175.778 175.900 0.077 0.000 0.977 59 Y CA -0.788 57.382 58.100 0.118 0.000 1.114 59 Y CB 1.443 39.953 38.460 0.084 0.000 1.182 59 Y HN 0.574 nan 8.280 nan 0.000 0.463 60 D N 2.352 122.870 120.400 0.196 0.000 2.277 60 D HA 0.190 4.832 4.640 0.004 0.000 0.250 60 D C -0.376 175.993 176.300 0.115 0.000 1.032 60 D CA -0.373 53.701 54.000 0.124 0.000 0.947 60 D CB 1.207 42.053 40.800 0.078 0.000 1.159 60 D HN 0.582 nan 8.370 nan 0.000 0.460 61 Q N -0.044 119.805 119.800 0.081 0.000 2.452 61 Q HA -0.164 4.178 4.340 0.004 0.000 0.318 61 Q C -0.573 175.466 176.000 0.065 0.000 1.386 61 Q CA 0.396 56.238 55.803 0.063 0.000 0.872 61 Q CB -0.947 27.824 28.738 0.056 0.000 1.151 61 Q HN 0.359 nan 8.270 nan 0.000 0.417 62 I N 1.301 121.910 120.570 0.065 0.000 2.359 62 I HA 0.301 4.473 4.170 0.004 0.000 0.294 62 I C 0.745 176.880 176.117 0.029 0.000 0.987 62 I CA -0.646 60.681 61.300 0.046 0.000 1.225 62 I CB 1.216 39.242 38.000 0.043 0.000 1.366 62 I HN 0.215 nan 8.210 nan 0.000 0.466 63 L N 6.993 128.228 121.223 0.019 0.000 2.380 63 L HA 0.459 4.802 4.340 0.004 0.000 0.273 63 L C -0.028 176.847 176.870 0.009 0.000 1.138 63 L CA 0.099 54.948 54.840 0.015 0.000 0.832 63 L CB 0.960 43.026 42.059 0.012 0.000 1.124 63 L HN 0.496 nan 8.230 nan 0.000 0.454 64 I N 1.664 122.242 120.570 0.013 0.000 2.894 64 I HA 0.370 4.543 4.170 0.004 0.000 0.302 64 I C -1.183 174.946 176.117 0.020 0.000 1.188 64 I CA -0.323 60.984 61.300 0.012 0.000 1.014 64 I CB 2.649 40.656 38.000 0.012 0.000 1.242 64 I HN 0.622 nan 8.210 nan 0.000 0.430 65 E N 6.449 126.661 120.200 0.020 0.000 2.199 65 E HA 0.540 4.892 4.350 0.004 0.000 0.265 65 E C -1.430 175.194 176.600 0.040 0.000 0.882 65 E CA -0.599 55.820 56.400 0.032 0.000 0.759 65 E CB 2.495 32.206 29.700 0.019 0.000 1.148 65 E HN 0.402 nan 8.360 nan 0.000 0.412 66 I N 2.536 123.146 120.570 0.067 0.000 2.411 66 I HA 0.166 4.338 4.170 0.004 0.000 0.284 66 I C -0.172 176.007 176.117 0.103 0.000 1.012 66 I CA -0.631 60.705 61.300 0.061 0.000 1.119 66 I CB 1.322 39.345 38.000 0.038 0.000 1.261 66 I HN 0.723 nan 8.210 nan 0.000 0.448 67 C N 5.399 124.747 119.300 0.080 0.000 4.235 67 C HA -0.167 4.295 4.460 0.004 0.000 0.301 67 C C 1.658 176.729 174.990 0.134 0.000 1.409 67 C CA 0.815 59.895 59.018 0.105 0.000 2.024 67 C CB -2.442 25.374 27.740 0.127 0.000 1.286 67 C HN 1.301 nan 8.230 nan 0.000 0.746 68 G N -1.390 107.451 108.800 0.068 0.000 2.225 68 G HA2 -0.240 3.722 3.960 0.004 0.000 0.254 68 G HA3 -0.240 3.722 3.960 0.004 0.000 0.254 68 G C -0.071 174.785 174.900 -0.074 0.000 0.988 68 G CA 0.497 45.592 45.100 -0.008 0.000 0.625 68 G HN 0.842 nan 8.290 nan 0.000 0.527 69 H N 1.516 120.587 119.070 0.002 0.000 2.604 69 H HA 0.354 4.913 4.556 0.004 0.000 0.306 69 H C 0.357 175.686 175.328 0.002 0.000 1.075 69 H CA -0.088 55.962 56.048 0.003 0.000 1.357 69 H CB 0.831 30.595 29.762 0.003 0.000 1.426 69 H HN 0.273 nan 8.280 nan 0.000 0.470 70 K N 1.849 122.285 120.400 0.059 0.000 2.218 70 K HA 0.572 4.894 4.320 0.004 0.000 0.276 70 K C -0.376 176.258 176.600 0.056 0.000 1.022 70 K CA -0.377 55.937 56.287 0.044 0.000 0.946 70 K CB 1.228 33.737 32.500 0.015 0.000 1.000 70 K HN 0.649 nan 8.250 nan 0.000 0.468 71 A N 2.583 125.429 122.820 0.042 0.000 2.599 71 A HA 0.689 5.012 4.320 0.004 0.000 0.290 71 A C -1.733 175.868 177.584 0.029 0.000 1.101 71 A CA -0.746 51.313 52.037 0.038 0.000 0.674 71 A CB 1.149 20.172 19.000 0.040 0.000 1.277 71 A HN 0.719 nan 8.150 nan 0.000 0.419 72 I N -0.179 120.408 120.570 0.028 0.000 2.647 72 I HA 0.782 4.954 4.170 0.004 0.000 0.295 72 I C 0.045 176.181 176.117 0.031 0.000 1.078 72 I CA 0.097 61.414 61.300 0.029 0.000 1.048 72 I CB 2.232 40.248 38.000 0.028 0.000 1.239 72 I HN 1.308 nan 8.210 nan 0.000 0.421 73 G N 3.306 112.128 108.800 0.037 0.000 2.430 73 G HA2 0.266 4.228 3.960 0.004 0.000 0.300 73 G HA3 0.266 4.228 3.960 0.004 0.000 0.300 73 G C -1.399 173.534 174.900 0.055 0.000 1.330 73 G CA -0.586 44.538 45.100 0.041 0.000 0.813 73 G HN 0.459 nan 8.290 nan 0.000 0.487 74 T N 0.191 114.780 114.554 0.059 0.000 2.884 74 T HA 0.495 4.847 4.350 0.004 0.000 0.298 74 T C -0.139 174.608 174.700 0.080 0.000 0.998 74 T CA 0.139 62.287 62.100 0.079 0.000 1.124 74 T CB 1.117 70.026 68.868 0.068 0.000 0.931 74 T HN 0.579 nan 8.240 nan 0.000 0.531 75 V N 5.298 125.280 119.914 0.114 0.000 2.531 75 V HA 0.433 4.555 4.120 0.004 0.000 0.301 75 V C -0.234 175.952 176.094 0.152 0.000 1.034 75 V CA -0.895 61.464 62.300 0.098 0.000 0.865 75 V CB 1.638 33.498 31.823 0.062 0.000 0.995 75 V HN 0.697 nan 8.190 nan 0.000 0.424 76 L N 4.884 126.170 121.223 0.105 0.000 2.325 76 L HA 0.756 5.098 4.340 0.004 0.000 0.279 76 L C -0.629 176.290 176.870 0.082 0.000 1.054 76 L CA -0.831 54.075 54.840 0.110 0.000 0.804 76 L CB 1.709 43.810 42.059 0.069 0.000 1.200 76 L HN 0.323 nan 8.230 nan 0.000 0.436 77 V N 1.445 121.414 119.914 0.091 0.000 2.531 77 V HA 0.937 5.059 4.120 0.004 0.000 0.301 77 V C 0.268 176.360 176.094 -0.004 0.000 1.034 77 V CA -0.209 62.111 62.300 0.033 0.000 0.865 77 V CB 1.336 33.179 31.823 0.034 0.000 0.995 77 V HN 1.030 nan 8.190 nan 0.000 0.424 78 G N 4.988 113.778 108.800 -0.015 0.000 2.341 78 G HA2 0.458 4.420 3.960 0.004 0.000 0.299 78 G HA3 0.458 4.420 3.960 0.004 0.000 0.299 78 G C -3.133 171.757 174.900 -0.016 0.000 1.274 78 G CA -0.480 44.607 45.100 -0.022 0.000 0.853 78 G HN 0.387 nan 8.290 nan 0.000 0.493 79 P HA 0.196 nan 4.420 nan 0.000 0.225 79 P C 0.305 177.601 177.300 -0.006 0.000 1.768 79 P CA 0.214 63.309 63.100 -0.008 0.000 0.943 79 P CB -0.152 31.546 31.700 -0.004 0.000 1.936 80 T N 1.537 116.086 114.554 -0.008 0.000 2.907 80 T HA 0.208 4.560 4.350 0.004 0.000 0.298 80 T C -1.224 173.470 174.700 -0.011 0.000 1.017 80 T CA -1.453 60.641 62.100 -0.010 0.000 1.118 80 T CB 0.408 69.270 68.868 -0.010 0.000 0.948 80 T HN 0.009 nan 8.240 nan 0.000 0.531 81 P HA 0.099 nan 4.420 nan 0.000 0.220 81 P C -0.031 177.262 177.300 -0.012 0.000 1.148 81 P CA 0.408 63.501 63.100 -0.011 0.000 0.803 81 P CB 0.219 31.912 31.700 -0.012 0.000 0.782 82 V N -1.214 118.692 119.914 -0.013 0.000 3.178 82 V HA 0.344 4.466 4.120 0.004 0.000 0.302 82 V C -1.438 174.648 176.094 -0.013 0.000 1.262 82 V CA -1.141 61.152 62.300 -0.012 0.000 1.030 82 V CB 2.274 34.090 31.823 -0.012 0.000 1.074 82 V HN -0.255 nan 8.190 nan 0.000 0.438 83 N N 3.725 122.417 118.700 -0.012 0.000 2.497 83 N HA 0.462 5.205 4.740 0.004 0.000 0.268 83 N C -0.781 174.722 175.510 -0.011 0.000 1.171 83 N CA 0.337 53.380 53.050 -0.012 0.000 0.948 83 N CB 0.890 39.369 38.487 -0.012 0.000 1.069 83 N HN 0.562 nan 8.380 nan 0.000 0.460 84 I N 3.067 123.630 120.570 -0.011 0.000 2.418 84 I HA 0.275 4.447 4.170 0.004 0.000 0.287 84 I C -0.390 175.722 176.117 -0.008 0.000 1.008 84 I CA -0.715 60.578 61.300 -0.011 0.000 1.104 84 I CB 1.681 39.672 38.000 -0.014 0.000 1.264 84 I HN 0.164 nan 8.210 nan 0.000 0.438 85 I N 5.548 126.113 120.570 -0.009 0.000 2.304 85 I HA 0.380 4.552 4.170 0.004 0.000 0.291 85 I C 0.847 176.959 176.117 -0.008 0.000 1.018 85 I CA 0.067 61.363 61.300 -0.006 0.000 1.260 85 I CB 0.596 38.592 38.000 -0.007 0.000 1.390 85 I HN 0.614 nan 8.210 nan 0.000 0.475 86 G N 5.855 114.652 108.800 -0.004 0.000 2.613 86 G HA2 0.416 4.378 3.960 0.004 0.000 0.303 86 G HA3 0.416 4.378 3.960 0.004 0.000 0.303 86 G C 0.872 175.770 174.900 -0.004 0.000 1.312 86 G CA -0.522 44.574 45.100 -0.006 0.000 1.036 86 G HN 0.556 nan 8.290 nan 0.000 0.513 87 R N 0.146 120.644 120.500 -0.004 0.000 2.120 87 R HA -0.133 4.209 4.340 0.004 0.000 0.234 87 R C 2.416 178.717 176.300 0.002 0.000 1.123 87 R CA 1.449 57.547 56.100 -0.003 0.000 0.975 87 R CB -0.221 30.078 30.300 -0.003 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.257 119.961 118.700 0.007 0.000 2.258 88 N HA -0.208 4.535 4.740 0.004 0.000 0.187 88 N C 1.475 176.992 175.510 0.012 0.000 1.012 88 N CA 1.533 54.590 53.050 0.012 0.000 0.870 88 N CB -0.200 38.297 38.487 0.018 0.000 0.977 88 N HN 0.318 nan 8.380 nan 0.000 0.434 89 L N -0.382 120.846 121.223 0.008 0.000 2.500 89 L HA 0.229 4.571 4.340 0.004 0.000 0.219 89 L C 2.428 179.297 176.870 -0.001 0.000 1.057 89 L CA -0.050 54.794 54.840 0.008 0.000 0.854 89 L CB -0.105 41.960 42.059 0.011 0.000 1.078 89 L HN -0.031 nan 8.230 nan 0.000 0.480 90 L N 0.313 121.531 121.223 -0.009 0.000 2.043 90 L HA -0.230 4.112 4.340 0.004 0.000 0.212 90 L C 2.817 179.674 176.870 -0.023 0.000 1.075 90 L CA 2.090 56.918 54.840 -0.021 0.000 0.752 90 L CB -1.176 40.871 42.059 -0.021 0.000 0.891 90 L HN 0.467 nan 8.230 nan 0.000 0.432 91 T N -3.369 111.178 114.554 -0.011 0.000 2.720 91 T HA -0.235 4.117 4.350 0.004 0.000 0.268 91 T C 1.820 176.516 174.700 -0.006 0.000 1.037 91 T CA 0.986 63.081 62.100 -0.008 0.000 1.144 91 T CB -0.298 68.570 68.868 -0.000 0.000 0.864 91 T HN 0.269 nan 8.240 nan 0.000 0.444 92 Q N 1.318 121.119 119.800 0.001 0.000 2.224 92 Q HA 0.106 4.448 4.340 0.004 0.000 0.203 92 Q C 2.412 178.422 176.000 0.017 0.000 0.970 92 Q CA 1.110 56.921 55.803 0.013 0.000 0.865 92 Q CB -0.444 28.307 28.738 0.021 0.000 0.922 92 Q HN 0.918 nan 8.270 nan 0.000 0.445 93 I N -4.477 116.085 120.570 -0.013 0.000 3.883 93 I HA 0.390 4.563 4.170 0.004 0.000 0.326 93 I C 0.793 176.835 176.117 -0.125 0.000 1.283 93 I CA 0.534 61.799 61.300 -0.058 0.000 1.161 93 I CB 0.122 38.046 38.000 -0.125 0.000 1.012 93 I HN 0.099 nan 8.210 nan 0.000 0.421 94 G N 1.569 110.332 108.800 -0.061 0.000 2.149 94 G HA2 -0.293 3.669 3.960 0.004 0.000 0.235 94 G HA3 -0.293 3.669 3.960 0.004 0.000 0.235 94 G C 0.161 175.020 174.900 -0.068 0.000 1.018 94 G CA 0.035 45.105 45.100 -0.051 0.000 0.728 94 G HN 0.601 nan 8.290 nan 0.000 0.508 95 C N 2.269 121.526 119.300 -0.071 0.000 2.499 95 C HA 0.822 5.284 4.460 0.004 0.000 0.386 95 C C 1.160 176.129 174.990 -0.035 0.000 1.293 95 C CA 0.734 59.713 59.018 -0.065 0.000 1.884 95 C CB -0.493 27.206 27.740 -0.069 0.000 2.509 95 C HN 1.060 nan 8.230 nan 0.000 0.566 96 T N 4.565 119.104 114.554 -0.026 0.000 2.916 96 T HA 0.616 4.968 4.350 0.004 0.000 0.292 96 T C -0.715 173.989 174.700 0.006 0.000 1.064 96 T CA -0.833 61.262 62.100 -0.008 0.000 1.011 96 T CB 1.019 69.883 68.868 -0.007 0.000 1.152 96 T HN 0.615 nan 8.240 nan 0.000 0.510 97 L N 1.824 123.066 121.223 0.031 0.000 2.312 97 L HA 0.555 4.898 4.340 0.004 0.000 0.281 97 L C -0.408 176.528 176.870 0.110 0.000 1.070 97 L CA -0.723 54.161 54.840 0.073 0.000 0.805 97 L CB 0.891 43.013 42.059 0.105 0.000 1.174 97 L HN 0.734 nan 8.230 nan 0.000 0.434 98 N N 3.203 121.987 118.700 0.140 0.000 2.310 98 N HA 0.740 5.482 4.740 0.004 0.000 0.292 98 N C -1.198 174.462 175.510 0.251 0.000 1.049 98 N CA -0.505 52.612 53.050 0.111 0.000 0.849 98 N CB 2.005 40.511 38.487 0.032 0.000 1.532 98 N HN 0.434 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574