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 3ixo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTVKIGGQLR EALLDTGADD TVLEEINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVKQYD QILIEICGKK AIGTVLVGPT SVNIIGRNML TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 0.559 120.374 119.800 0.026 0.000 2.282 2 Q HA 0.743 5.083 4.340 0.000 0.000 0.260 2 Q C -1.101 174.923 176.000 0.039 0.000 0.964 2 Q CA -0.723 55.099 55.803 0.032 0.000 0.880 2 Q CB 1.214 29.973 28.738 0.035 0.000 1.286 2 Q HN 0.407 nan 8.270 nan 0.000 0.445 3 I N 2.710 123.305 120.570 0.042 0.000 2.533 3 I HA 0.308 4.478 4.170 0.000 0.000 0.290 3 I C 0.251 176.404 176.117 0.060 0.000 1.056 3 I CA -0.794 60.536 61.300 0.049 0.000 1.057 3 I CB 2.216 40.237 38.000 0.035 0.000 1.240 3 I HN 0.734 nan 8.210 nan 0.000 0.423 4 T N 2.899 117.511 114.554 0.096 0.000 2.814 4 T HA 0.563 4.913 4.350 0.000 0.000 0.284 4 T C 0.261 174.992 174.700 0.051 0.000 0.998 4 T CA -0.517 61.653 62.100 0.118 0.000 0.935 4 T CB 1.093 70.138 68.868 0.295 0.000 1.167 4 T HN 0.495 nan 8.240 nan 0.000 0.545 5 L N -0.565 120.607 121.223 -0.085 0.000 3.202 5 L HA 0.363 4.703 4.340 0.000 0.000 0.278 5 L C 0.662 177.384 176.870 -0.247 0.000 1.268 5 L CA -0.559 54.183 54.840 -0.164 0.000 1.034 5 L CB -0.081 41.851 42.059 -0.211 0.000 1.407 5 L HN 0.723 nan 8.230 nan 0.000 0.581 6 W N -0.003 121.295 121.300 -0.003 0.000 2.584 6 W HA 0.044 4.704 4.660 0.000 0.000 0.264 6 W C 1.235 177.751 176.519 -0.005 0.000 1.264 6 W CA 0.188 57.531 57.345 -0.004 0.000 1.306 6 W CB 0.235 29.694 29.460 -0.001 0.000 1.110 6 W HN 0.151 nan 8.180 nan 0.000 0.606 7 Q N -0.279 119.619 119.800 0.164 0.000 2.445 7 Q HA 0.370 4.711 4.340 0.000 0.000 0.281 7 Q C -0.152 175.872 176.000 0.040 0.000 1.101 7 Q CA -1.115 54.744 55.803 0.094 0.000 0.833 7 Q CB 1.053 29.848 28.738 0.094 0.000 1.416 7 Q HN -0.025 nan 8.270 nan 0.000 0.451 8 R N 2.077 122.591 120.500 0.024 0.000 2.489 8 R HA 0.155 4.495 4.340 0.000 0.000 0.287 8 R C -1.815 174.491 176.300 0.010 0.000 1.053 8 R CA -1.194 54.910 56.100 0.006 0.000 1.036 8 R CB 0.001 30.302 30.300 0.002 0.000 0.966 8 R HN 0.239 nan 8.270 nan 0.000 0.432 9 P HA 0.044 nan 4.420 nan 0.000 0.241 9 P C -0.655 176.648 177.300 0.005 0.000 1.760 9 P CA 0.245 63.349 63.100 0.006 0.000 1.081 9 P CB 0.032 31.732 31.700 -0.001 0.000 1.975 10 L N 2.721 123.948 121.223 0.008 0.000 2.305 10 L HA 0.380 4.720 4.340 0.000 0.000 0.281 10 L C 0.901 177.775 176.870 0.005 0.000 1.085 10 L CA -0.772 54.070 54.840 0.004 0.000 0.813 10 L CB 1.359 43.421 42.059 0.004 0.000 1.157 10 L HN 0.087 nan 8.230 nan 0.000 0.436 11 V N -0.450 119.466 119.914 0.002 0.000 3.074 11 V HA 0.619 4.739 4.120 0.000 0.000 0.314 11 V C -0.036 176.057 176.094 -0.001 0.000 1.117 11 V CA -0.683 61.618 62.300 0.002 0.000 1.014 11 V CB 1.822 33.647 31.823 0.003 0.000 1.057 11 V HN 0.630 nan 8.190 nan 0.000 0.438 12 T N 1.972 116.526 114.554 -0.001 0.000 2.767 12 T HA 0.600 4.950 4.350 0.000 0.000 0.288 12 T C -0.506 174.191 174.700 -0.005 0.000 0.963 12 T CA -0.156 61.941 62.100 -0.004 0.000 1.019 12 T CB 1.303 70.169 68.868 -0.003 0.000 0.923 12 T HN 0.951 nan 8.240 nan 0.000 0.468 13 V N 3.726 123.634 119.914 -0.009 0.000 2.680 13 V HA 0.650 4.770 4.120 0.000 0.000 0.309 13 V C -0.775 175.310 176.094 -0.014 0.000 1.052 13 V CA -0.993 61.300 62.300 -0.011 0.000 0.908 13 V CB 1.835 33.650 31.823 -0.013 0.000 1.001 13 V HN 0.823 nan 8.190 nan 0.000 0.431 14 K N 6.898 127.290 120.400 -0.014 0.000 2.293 14 K HA 0.630 4.950 4.320 0.000 0.000 0.267 14 K C -1.297 175.291 176.600 -0.021 0.000 1.010 14 K CA -0.508 55.770 56.287 -0.016 0.000 0.875 14 K CB 1.296 33.789 32.500 -0.011 0.000 1.106 14 K HN 0.778 nan 8.250 nan 0.000 0.450 15 I N 2.323 122.875 120.570 -0.029 0.000 2.769 15 I HA 0.365 4.535 4.170 0.000 0.000 0.298 15 I C 0.403 176.491 176.117 -0.049 0.000 1.128 15 I CA -0.137 61.139 61.300 -0.040 0.000 1.031 15 I CB 1.887 39.856 38.000 -0.052 0.000 1.235 15 I HN 0.880 nan 8.210 nan 0.000 0.423 16 G N 4.576 113.345 108.800 -0.052 0.000 2.379 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.297 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.297 16 G C 1.035 175.913 174.900 -0.036 0.000 1.004 16 G CA 0.689 45.756 45.100 -0.054 0.000 0.921 16 G HN 2.060 nan 8.290 nan 0.000 0.511 17 G N -2.146 106.638 108.800 -0.026 0.000 2.166 17 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 17 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 17 G C 0.276 175.164 174.900 -0.020 0.000 0.986 17 G CA 1.411 46.500 45.100 -0.018 0.000 0.683 17 G HN 1.187 nan 8.290 nan 0.000 0.527 18 Q N -0.999 118.785 119.800 -0.027 0.000 2.351 18 Q HA 0.789 5.129 4.340 0.000 0.000 0.273 18 Q C 0.042 176.027 176.000 -0.024 0.000 1.077 18 Q CA -0.944 54.844 55.803 -0.026 0.000 0.843 18 Q CB 1.904 30.622 28.738 -0.034 0.000 1.367 18 Q HN 0.288 nan 8.270 nan 0.000 0.449 19 L N 1.263 122.474 121.223 -0.021 0.000 2.331 19 L HA 0.675 5.015 4.340 0.000 0.000 0.275 19 L C -0.161 176.697 176.870 -0.020 0.000 1.022 19 L CA -0.892 53.937 54.840 -0.018 0.000 0.812 19 L CB 0.966 43.017 42.059 -0.013 0.000 1.257 19 L HN 0.428 nan 8.230 nan 0.000 0.435 20 R N 1.311 121.799 120.500 -0.019 0.000 2.692 20 R HA 0.387 4.727 4.340 0.000 0.000 0.269 20 R C -1.389 174.902 176.300 -0.015 0.000 1.030 20 R CA -0.835 55.254 56.100 -0.019 0.000 0.882 20 R CB 2.246 32.531 30.300 -0.026 0.000 1.250 20 R HN 0.559 nan 8.270 nan 0.000 0.465 21 E N 0.837 121.029 120.200 -0.013 0.000 2.151 21 E HA 0.658 5.008 4.350 0.000 0.000 0.275 21 E C -0.920 175.674 176.600 -0.011 0.000 0.936 21 E CA -0.488 55.906 56.400 -0.009 0.000 0.777 21 E CB 2.198 31.894 29.700 -0.007 0.000 1.108 21 E HN 0.614 nan 8.360 nan 0.000 0.401 22 A N 2.897 125.712 122.820 -0.009 0.000 2.532 22 A HA 0.609 4.929 4.320 0.000 0.000 0.290 22 A C -1.521 176.059 177.584 -0.007 0.000 1.143 22 A CA -0.701 51.330 52.037 -0.010 0.000 0.728 22 A CB 1.263 20.256 19.000 -0.012 0.000 1.317 22 A HN 0.462 nan 8.150 nan 0.000 0.414 23 L N 0.392 121.610 121.223 -0.008 0.000 2.309 23 L HA 0.570 4.910 4.340 0.000 0.000 0.282 23 L C -0.810 176.056 176.870 -0.007 0.000 1.036 23 L CA -0.314 54.522 54.840 -0.007 0.000 0.806 23 L CB 1.031 43.084 42.059 -0.010 0.000 1.220 23 L HN 0.568 nan 8.230 nan 0.000 0.429 24 L N 4.858 126.078 121.223 -0.006 0.000 2.312 24 L HA 0.261 4.601 4.340 0.000 0.000 0.287 24 L C -0.412 176.453 176.870 -0.009 0.000 1.091 24 L CA -0.129 54.709 54.840 -0.005 0.000 0.846 24 L CB 0.201 42.259 42.059 -0.001 0.000 1.219 24 L HN 0.565 nan 8.230 nan 0.000 0.439 25 D N 2.109 122.503 120.400 -0.009 0.000 2.485 25 D HA 0.065 4.705 4.640 0.000 0.000 0.229 25 D C 1.368 177.662 176.300 -0.011 0.000 1.101 25 D CA -0.331 53.661 54.000 -0.012 0.000 0.906 25 D CB 1.278 42.071 40.800 -0.011 0.000 1.019 25 D HN 0.560 nan 8.370 nan 0.000 0.516 26 T N -0.262 114.283 114.554 -0.015 0.000 3.051 26 T HA -0.006 4.344 4.350 0.000 0.000 0.269 26 T C 1.655 176.348 174.700 -0.013 0.000 1.127 26 T CA 0.716 62.809 62.100 -0.011 0.000 1.107 26 T CB 0.088 68.947 68.868 -0.015 0.000 0.898 26 T HN 0.284 nan 8.240 nan 0.000 0.517 27 G N 0.530 109.320 108.800 -0.017 0.000 2.939 27 G HA2 0.512 4.472 3.960 0.000 0.000 0.210 27 G HA3 0.512 4.472 3.960 0.000 0.000 0.210 27 G C 0.482 175.377 174.900 -0.008 0.000 1.160 27 G CA 0.031 45.121 45.100 -0.016 0.000 0.770 27 G HN 0.801 nan 8.290 nan 0.000 0.543 28 A N 0.565 123.382 122.820 -0.005 0.000 2.274 28 A HA 0.534 4.854 4.320 0.000 0.000 0.309 28 A C 0.616 178.203 177.584 0.004 0.000 1.226 28 A CA -0.412 51.625 52.037 0.000 0.000 0.853 28 A CB 0.794 19.794 19.000 0.000 0.000 1.146 28 A HN 0.042 nan 8.150 nan 0.000 0.518 29 D N 0.830 121.234 120.400 0.008 0.000 2.123 29 D HA -0.036 4.604 4.640 0.000 0.000 0.200 29 D C 0.085 176.392 176.300 0.013 0.000 0.976 29 D CA 1.483 55.489 54.000 0.010 0.000 0.831 29 D CB 0.142 40.949 40.800 0.012 0.000 0.974 29 D HN 0.613 nan 8.370 nan 0.000 0.469 30 D N -0.389 120.020 120.400 0.014 0.000 2.385 30 D HA 0.257 4.897 4.640 0.000 0.000 0.254 30 D C -0.284 176.025 176.300 0.014 0.000 1.053 30 D CA -0.121 53.889 54.000 0.018 0.000 0.992 30 D CB 1.272 42.086 40.800 0.023 0.000 1.145 30 D HN -0.226 nan 8.370 nan 0.000 0.523 31 T N 0.569 115.133 114.554 0.016 0.000 2.770 31 T HA 0.378 4.728 4.350 0.000 0.000 0.297 31 T C -0.476 174.230 174.700 0.010 0.000 0.997 31 T CA -0.493 61.613 62.100 0.010 0.000 0.949 31 T CB 0.851 69.725 68.868 0.010 0.000 0.941 31 T HN 0.096 nan 8.240 nan 0.000 0.457 32 V N 6.565 126.481 119.914 0.003 0.000 2.540 32 V HA 0.721 4.841 4.120 0.000 0.000 0.302 32 V C -1.300 174.786 176.094 -0.013 0.000 1.035 32 V CA -0.810 61.490 62.300 -0.001 0.000 0.873 32 V CB 1.215 33.040 31.823 0.002 0.000 0.992 32 V HN 0.768 nan 8.190 nan 0.000 0.428 33 L N 5.113 126.322 121.223 -0.023 0.000 2.354 33 L HA 0.633 4.973 4.340 0.000 0.000 0.269 33 L C 0.283 177.129 176.870 -0.041 0.000 1.005 33 L CA -0.810 54.010 54.840 -0.035 0.000 0.819 33 L CB 2.118 44.148 42.059 -0.048 0.000 1.311 33 L HN 0.601 nan 8.230 nan 0.000 0.423 34 E N 0.489 120.666 120.200 -0.039 0.000 2.455 34 E HA -0.040 4.310 4.350 0.000 0.000 0.259 34 E C -0.436 176.132 176.600 -0.052 0.000 1.245 34 E CA -0.271 56.105 56.400 -0.040 0.000 1.013 34 E CB 0.391 30.070 29.700 -0.034 0.000 0.978 34 E HN 0.368 nan 8.360 nan 0.000 0.479 35 E N 1.441 121.609 120.200 -0.052 0.000 2.585 35 E HA 0.045 4.396 4.350 0.000 0.000 0.252 35 E C -0.761 175.800 176.600 -0.064 0.000 0.981 35 E CA 0.458 56.821 56.400 -0.062 0.000 0.943 35 E CB -0.131 29.538 29.700 -0.051 0.000 0.923 35 E HN 0.381 nan 8.360 nan 0.000 0.486 36 I N 0.817 121.334 120.570 -0.087 0.000 2.802 36 I HA 0.512 4.682 4.170 0.000 0.000 0.298 36 I C -0.837 175.214 176.117 -0.110 0.000 1.176 36 I CA -1.265 59.981 61.300 -0.091 0.000 1.025 36 I CB 2.177 40.114 38.000 -0.105 0.000 1.243 36 I HN 0.063 nan 8.210 nan 0.000 0.424 37 N N 5.894 124.545 118.700 -0.081 0.000 2.402 37 N HA 0.447 5.187 4.740 0.000 0.000 0.252 37 N C -1.004 174.444 175.510 -0.103 0.000 1.118 37 N CA 0.048 53.058 53.050 -0.066 0.000 0.945 37 N CB 0.884 39.355 38.487 -0.027 0.000 1.147 37 N HN 0.514 nan 8.380 nan 0.000 0.495 38 L N 3.772 124.896 121.223 -0.165 0.000 2.334 38 L HA 0.561 4.901 4.340 0.000 0.000 0.276 38 L C -1.764 175.101 176.870 -0.009 0.000 1.014 38 L CA -1.733 52.962 54.840 -0.242 0.000 0.815 38 L CB 1.871 43.470 42.059 -0.766 0.000 1.268 38 L HN 0.250 nan 8.230 nan 0.000 0.428 39 P HA 0.479 nan 4.420 nan 0.000 0.281 39 P C -0.026 177.430 177.300 0.259 0.000 1.249 39 P CA 0.160 63.343 63.100 0.139 0.000 0.810 39 P CB 1.732 33.480 31.700 0.079 0.000 1.008 40 G N 1.274 110.218 108.800 0.240 0.000 2.627 40 G HA2 -0.101 3.859 3.960 0.000 0.000 0.214 40 G HA3 -0.101 3.859 3.960 0.000 0.000 0.214 40 G C -0.768 174.275 174.900 0.239 0.000 1.331 40 G CA -0.241 44.992 45.100 0.221 0.000 0.891 40 G HN 0.934 nan 8.290 nan 0.000 0.539 41 K N -0.199 120.257 120.400 0.092 0.000 2.126 41 K HA 0.740 5.060 4.320 0.000 0.000 0.257 41 K C 0.300 176.819 176.600 -0.135 0.000 1.007 41 K CA -0.143 56.080 56.287 -0.106 0.000 0.928 41 K CB 1.401 33.828 32.500 -0.121 0.000 1.013 41 K HN 1.388 nan 8.250 nan 0.000 0.473 42 W N -0.825 120.278 121.300 -0.329 0.000 2.989 42 W HA 0.437 5.097 4.660 0.000 0.000 0.344 42 W C -1.792 174.573 176.519 -0.257 0.000 1.233 42 W CA -1.001 56.060 57.345 -0.475 0.000 1.187 42 W CB 0.704 29.558 29.460 -1.009 0.000 1.443 42 W HN 0.455 nan 8.180 nan 0.000 0.573 43 K N 2.145 122.673 120.400 0.214 0.000 2.316 43 K HA 0.434 4.754 4.320 0.000 0.000 0.251 43 K C -2.477 174.359 176.600 0.394 0.000 0.934 43 K CA -1.776 54.602 56.287 0.151 0.000 0.802 43 K CB 2.840 35.363 32.500 0.039 0.000 1.171 43 K HN -0.019 nan 8.250 nan 0.000 0.426 44 P HA 0.072 nan 4.420 nan 0.000 0.271 44 P C -1.207 176.184 177.300 0.152 0.000 1.220 44 P CA -0.007 63.287 63.100 0.324 0.000 0.768 44 P CB 0.951 32.813 31.700 0.269 0.000 0.848 45 K N 3.028 123.495 120.400 0.110 0.000 2.512 45 K HA 0.582 4.902 4.320 0.000 0.000 0.263 45 K C -0.929 175.704 176.600 0.055 0.000 0.966 45 K CA -0.879 55.448 56.287 0.067 0.000 0.851 45 K CB 1.668 34.205 32.500 0.062 0.000 1.395 45 K HN 0.298 nan 8.250 nan 0.000 0.440 46 M N 4.318 123.938 119.600 0.034 0.000 2.364 46 M HA 0.460 4.940 4.480 0.000 0.000 0.334 46 M C -0.618 175.709 176.300 0.044 0.000 1.107 46 M CA -0.765 54.556 55.300 0.035 0.000 0.988 46 M CB 1.131 33.700 32.600 -0.051 0.000 1.673 46 M HN 0.657 nan 8.290 nan 0.000 0.441 47 I N -0.267 120.355 120.570 0.087 0.000 2.569 47 I HA 0.818 4.988 4.170 0.000 0.000 0.290 47 I C -0.103 176.085 176.117 0.118 0.000 1.088 47 I CA -0.725 60.621 61.300 0.076 0.000 1.047 47 I CB 2.079 40.113 38.000 0.057 0.000 1.237 47 I HN 0.638 nan 8.210 nan 0.000 0.421 48 G N 3.046 111.904 108.800 0.098 0.000 2.504 48 G HA2 0.759 4.719 3.960 0.000 0.000 0.288 48 G HA3 0.759 4.719 3.960 0.000 0.000 0.288 48 G C -0.319 174.625 174.900 0.074 0.000 1.182 48 G CA -0.244 44.929 45.100 0.120 0.000 0.894 48 G HN 1.117 nan 8.290 nan 0.000 0.521 49 G N -0.957 107.882 108.800 0.066 0.000 2.815 49 G HA2 0.401 4.361 3.960 0.000 0.000 0.305 49 G HA3 0.401 4.361 3.960 0.000 0.000 0.305 49 G C 0.351 175.264 174.900 0.022 0.000 1.277 49 G CA -0.404 44.715 45.100 0.032 0.000 0.795 49 G HN 0.446 nan 8.290 nan 0.000 0.528 50 I N 0.947 121.520 120.570 0.005 0.000 2.315 50 I HA 0.079 4.249 4.170 0.000 0.000 0.248 50 I C 2.630 178.744 176.117 -0.005 0.000 1.117 50 I CA 2.205 63.504 61.300 -0.001 0.000 1.404 50 I CB -0.215 37.780 38.000 -0.009 0.000 1.071 50 I HN 0.528 nan 8.210 nan 0.000 0.419 51 G N -1.494 107.295 108.800 -0.018 0.000 2.880 51 G HA2 0.434 4.394 3.960 0.000 0.000 0.209 51 G HA3 0.434 4.394 3.960 0.000 0.000 0.209 51 G C 0.947 175.819 174.900 -0.046 0.000 1.157 51 G CA 0.624 45.702 45.100 -0.036 0.000 0.779 51 G HN 0.699 nan 8.290 nan 0.000 0.539 52 G N -0.239 108.555 108.800 -0.010 0.000 1.844 52 G HA2 0.304 4.264 3.960 0.000 0.000 0.177 52 G HA3 0.304 4.264 3.960 0.000 0.000 0.177 52 G C -0.322 174.653 174.900 0.126 0.000 1.010 52 G CA -0.110 45.011 45.100 0.037 0.000 1.257 52 G HN 1.081 nan 8.290 nan 0.000 0.428 53 F N 0.534 120.482 119.950 -0.002 0.000 2.662 53 F HA 0.883 5.410 4.527 -0.000 0.000 0.312 53 F C -0.671 175.128 175.800 -0.003 0.000 1.113 53 F CA -1.192 56.807 58.000 -0.002 0.000 0.951 53 F CB 1.306 40.306 39.000 0.001 0.000 1.344 53 F HN 0.979 nan 8.300 nan 0.000 0.462 54 I N -0.498 120.214 120.570 0.236 0.000 2.894 54 I HA 0.650 4.820 4.170 0.000 0.000 0.302 54 I C -1.550 174.690 176.117 0.206 0.000 1.188 54 I CA -1.145 60.236 61.300 0.135 0.000 1.014 54 I CB 2.410 40.428 38.000 0.030 0.000 1.242 54 I HN 0.783 nan 8.210 nan 0.000 0.430 55 K N 3.656 124.150 120.400 0.157 0.000 2.130 55 K HA 0.762 5.083 4.320 0.000 0.000 0.268 55 K C -0.886 175.741 176.600 0.044 0.000 0.983 55 K CA -0.586 55.769 56.287 0.114 0.000 0.893 55 K CB 1.738 34.306 32.500 0.113 0.000 1.066 55 K HN 0.672 nan 8.250 nan 0.000 0.450 56 V N -0.507 119.422 119.914 0.025 0.000 3.078 56 V HA 0.552 4.672 4.120 0.000 0.000 0.311 56 V C -1.258 174.791 176.094 -0.075 0.000 1.138 56 V CA -1.193 61.088 62.300 -0.032 0.000 1.007 56 V CB 1.780 33.602 31.823 -0.002 0.000 1.045 56 V HN 0.697 nan 8.190 nan 0.000 0.432 57 K N 2.098 122.363 120.400 -0.225 0.000 2.258 57 K HA 0.403 4.723 4.320 0.000 0.000 0.284 57 K C -0.548 176.004 176.600 -0.079 0.000 1.051 57 K CA -0.239 55.799 56.287 -0.415 0.000 0.923 57 K CB 1.483 33.249 32.500 -1.224 0.000 1.046 57 K HN 0.826 nan 8.250 nan 0.000 0.474 58 Q N 3.690 123.522 119.800 0.053 0.000 2.331 58 Q HA 0.170 4.510 4.340 0.000 0.000 0.257 58 Q C -1.488 174.554 176.000 0.071 0.000 0.957 58 Q CA -0.594 55.270 55.803 0.102 0.000 0.923 58 Q CB 0.562 29.359 28.738 0.099 0.000 1.212 58 Q HN 0.463 nan 8.270 nan 0.000 0.443 59 Y N 2.646 123.008 120.300 0.104 0.000 2.331 59 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 59 Y C 0.010 175.953 175.900 0.072 0.000 0.976 59 Y CA -0.761 57.407 58.100 0.112 0.000 1.137 59 Y CB 1.245 39.754 38.460 0.081 0.000 1.172 59 Y HN 0.558 nan 8.280 nan 0.000 0.478 60 D N 2.393 122.907 120.400 0.190 0.000 2.340 60 D HA 0.140 4.780 4.640 0.000 0.000 0.251 60 D C -0.158 176.210 176.300 0.113 0.000 1.080 60 D CA -0.343 53.730 54.000 0.121 0.000 0.971 60 D CB 1.038 41.885 40.800 0.078 0.000 1.137 60 D HN 0.598 nan 8.370 nan 0.000 0.475 61 Q N -0.320 119.527 119.800 0.077 0.000 2.434 61 Q HA -0.180 4.160 4.340 0.000 0.000 0.299 61 Q C -0.318 175.719 176.000 0.062 0.000 1.286 61 Q CA 0.384 56.223 55.803 0.061 0.000 0.872 61 Q CB -0.979 27.791 28.738 0.053 0.000 1.193 61 Q HN 0.381 nan 8.270 nan 0.000 0.466 62 I N 1.295 121.903 120.570 0.064 0.000 2.395 62 I HA 0.166 4.336 4.170 0.000 0.000 0.289 62 I C 0.428 176.557 176.117 0.020 0.000 1.023 62 I CA -0.615 60.709 61.300 0.041 0.000 1.350 62 I CB 0.788 38.803 38.000 0.027 0.000 1.409 62 I HN 0.190 nan 8.210 nan 0.000 0.507 63 L N 9.162 130.392 121.223 0.011 0.000 2.305 63 L HA 0.549 4.889 4.340 0.000 0.000 0.281 63 L C -0.244 176.623 176.870 -0.004 0.000 1.085 63 L CA 0.078 54.921 54.840 0.006 0.000 0.813 63 L CB 0.564 42.627 42.059 0.006 0.000 1.157 63 L HN 0.513 nan 8.230 nan 0.000 0.436 64 I N 1.102 121.671 120.570 -0.003 0.000 2.828 64 I HA 0.643 4.813 4.170 0.000 0.000 0.302 64 I C -1.153 174.961 176.117 -0.004 0.000 1.101 64 I CA -0.788 60.507 61.300 -0.008 0.000 1.031 64 I CB 2.213 40.207 38.000 -0.009 0.000 1.231 64 I HN 0.737 nan 8.210 nan 0.000 0.427 65 E N 5.078 125.275 120.200 -0.006 0.000 2.182 65 E HA 0.550 4.900 4.350 0.000 0.000 0.258 65 E C -1.620 174.978 176.600 -0.004 0.000 0.879 65 E CA -0.635 55.763 56.400 -0.003 0.000 0.754 65 E CB 1.638 31.336 29.700 -0.003 0.000 1.162 65 E HN 0.666 nan 8.360 nan 0.000 0.419 66 I N 4.711 125.280 120.570 -0.001 0.000 2.312 66 I HA 0.143 4.313 4.170 0.000 0.000 0.290 66 I C 0.458 176.576 176.117 0.001 0.000 1.008 66 I CA -0.648 60.651 61.300 -0.001 0.000 1.226 66 I CB 1.413 39.413 38.000 0.000 0.000 1.371 66 I HN 0.855 nan 8.210 nan 0.000 0.468 67 C N 5.411 124.711 119.300 0.001 0.000 4.233 67 C HA -0.220 4.240 4.460 0.000 0.000 0.292 67 C C 1.402 176.394 174.990 0.003 0.000 1.469 67 C CA 0.796 59.815 59.018 0.003 0.000 2.013 67 C CB -2.201 25.541 27.740 0.005 0.000 1.282 67 C HN 1.320 nan 8.230 nan 0.000 0.796 68 G N -0.593 108.208 108.800 0.002 0.000 2.184 68 G HA2 -0.138 3.822 3.960 0.000 0.000 0.206 68 G HA3 -0.138 3.822 3.960 0.000 0.000 0.206 68 G C -0.174 174.728 174.900 0.003 0.000 0.995 68 G CA 0.438 45.539 45.100 0.002 0.000 0.651 68 G HN 0.739 nan 8.290 nan 0.000 0.511 69 K N 0.229 120.631 120.400 0.003 0.000 2.267 69 K HA 0.624 4.944 4.320 0.000 0.000 0.246 69 K C -0.225 176.377 176.600 0.003 0.000 0.954 69 K CA -0.782 55.507 56.287 0.004 0.000 0.824 69 K CB 1.820 34.323 32.500 0.005 0.000 1.167 69 K HN 0.077 nan 8.250 nan 0.000 0.431 70 K N 0.817 121.219 120.400 0.004 0.000 2.123 70 K HA 0.696 5.016 4.320 0.000 0.000 0.259 70 K C -1.051 175.553 176.600 0.006 0.000 0.960 70 K CA -0.724 55.565 56.287 0.004 0.000 0.872 70 K CB 1.902 34.404 32.500 0.004 0.000 1.079 70 K HN 0.668 nan 8.250 nan 0.000 0.440 71 A N 2.606 125.430 122.820 0.006 0.000 2.589 71 A HA 0.605 4.925 4.320 0.000 0.000 0.296 71 A C -1.406 176.184 177.584 0.010 0.000 1.062 71 A CA -0.730 51.312 52.037 0.008 0.000 0.686 71 A CB 0.931 19.936 19.000 0.008 0.000 1.282 71 A HN 0.646 nan 8.150 nan 0.000 0.404 72 I N 1.297 121.876 120.570 0.013 0.000 2.465 72 I HA 0.748 4.918 4.170 0.000 0.000 0.291 72 I C 0.611 176.742 176.117 0.022 0.000 1.014 72 I CA -0.256 61.055 61.300 0.018 0.000 1.093 72 I CB 2.297 40.309 38.000 0.019 0.000 1.267 72 I HN 1.032 nan 8.210 nan 0.000 0.431 73 G N 3.060 111.877 108.800 0.028 0.000 2.427 73 G HA2 0.302 4.262 3.960 0.000 0.000 0.306 73 G HA3 0.302 4.262 3.960 0.000 0.000 0.306 73 G C -1.342 173.586 174.900 0.047 0.000 1.280 73 G CA -0.516 44.604 45.100 0.034 0.000 0.837 73 G HN 0.349 nan 8.290 nan 0.000 0.482 74 T N 0.389 114.974 114.554 0.051 0.000 2.832 74 T HA 0.508 4.858 4.350 0.000 0.000 0.296 74 T C -0.224 174.518 174.700 0.069 0.000 0.968 74 T CA 0.005 62.148 62.100 0.071 0.000 1.107 74 T CB 1.327 70.233 68.868 0.064 0.000 0.916 74 T HN 0.547 nan 8.240 nan 0.000 0.517 75 V N 5.242 125.215 119.914 0.098 0.000 2.444 75 V HA 0.382 4.502 4.120 0.000 0.000 0.294 75 V C -0.163 176.002 176.094 0.119 0.000 1.022 75 V CA -0.862 61.481 62.300 0.072 0.000 0.850 75 V CB 1.500 33.335 31.823 0.019 0.000 0.992 75 V HN 0.731 nan 8.190 nan 0.000 0.426 76 L N 5.392 126.660 121.223 0.075 0.000 2.276 76 L HA 0.589 4.929 4.340 0.000 0.000 0.286 76 L C -0.520 176.374 176.870 0.040 0.000 1.061 76 L CA -0.633 54.253 54.840 0.076 0.000 0.807 76 L CB 1.582 43.669 42.059 0.047 0.000 1.177 76 L HN 0.354 nan 8.230 nan 0.000 0.429 77 V N 2.671 122.612 119.914 0.045 0.000 2.350 77 V HA 0.857 4.977 4.120 0.000 0.000 0.285 77 V C 0.406 176.462 176.094 -0.063 0.000 1.014 77 V CA -0.301 61.986 62.300 -0.021 0.000 0.831 77 V CB 1.039 32.848 31.823 -0.024 0.000 1.000 77 V HN 0.972 nan 8.190 nan 0.000 0.433 78 G N 4.954 113.722 108.800 -0.053 0.000 2.600 78 G HA2 0.601 4.561 3.960 0.000 0.000 0.293 78 G HA3 0.601 4.561 3.960 0.000 0.000 0.293 78 G C -3.261 171.614 174.900 -0.040 0.000 1.408 78 G CA -0.960 44.108 45.100 -0.053 0.000 0.782 78 G HN 0.389 nan 8.290 nan 0.000 0.482 79 P HA 0.223 nan 4.420 nan 0.000 0.266 79 P C -0.459 176.824 177.300 -0.029 0.000 1.419 79 P CA 0.608 63.689 63.100 -0.032 0.000 1.112 79 P CB 0.520 32.201 31.700 -0.032 0.000 1.438 80 T N 0.838 115.376 114.554 -0.028 0.000 2.886 80 T HA 0.290 4.640 4.350 0.000 0.000 0.292 80 T C 1.264 175.949 174.700 -0.025 0.000 1.012 80 T CA -0.340 61.746 62.100 -0.024 0.000 0.982 80 T CB 0.968 69.824 68.868 -0.020 0.000 1.018 80 T HN 0.167 nan 8.240 nan 0.000 0.451 81 S N 3.000 118.686 115.700 -0.024 0.000 2.522 81 S HA 0.184 4.654 4.470 0.000 0.000 0.227 81 S C 0.668 175.257 174.600 -0.019 0.000 0.986 81 S CA 0.075 58.262 58.200 -0.022 0.000 0.929 81 S CB -0.027 63.161 63.200 -0.021 0.000 0.769 81 S HN 0.663 nan 8.310 nan 0.000 0.529 82 V N 1.662 121.565 119.914 -0.019 0.000 2.925 82 V HA 0.471 4.591 4.120 0.000 0.000 0.311 82 V C -1.834 174.249 176.094 -0.017 0.000 1.104 82 V CA -1.214 61.075 62.300 -0.017 0.000 0.954 82 V CB 2.058 33.872 31.823 -0.015 0.000 1.022 82 V HN 0.261 nan 8.190 nan 0.000 0.427 83 N N 5.440 124.130 118.700 -0.017 0.000 2.408 83 N HA 0.486 5.226 4.740 0.000 0.000 0.257 83 N C -0.797 174.705 175.510 -0.014 0.000 1.064 83 N CA 0.167 53.206 53.050 -0.018 0.000 0.952 83 N CB 1.141 39.615 38.487 -0.020 0.000 1.093 83 N HN 0.576 nan 8.380 nan 0.000 0.490 84 I N 2.999 123.562 120.570 -0.012 0.000 2.404 84 I HA 0.324 4.494 4.170 0.000 0.000 0.293 84 I C -0.123 175.990 176.117 -0.007 0.000 0.992 84 I CA -0.675 60.620 61.300 -0.009 0.000 1.149 84 I CB 1.618 39.614 38.000 -0.007 0.000 1.315 84 I HN 0.174 nan 8.210 nan 0.000 0.446 85 I N 5.266 125.833 120.570 -0.005 0.000 2.312 85 I HA 0.413 4.583 4.170 0.000 0.000 0.290 85 I C 0.785 176.902 176.117 -0.000 0.000 1.008 85 I CA -0.041 61.257 61.300 -0.003 0.000 1.226 85 I CB 0.757 38.755 38.000 -0.002 0.000 1.371 85 I HN 0.640 nan 8.210 nan 0.000 0.468 86 G N 5.555 114.357 108.800 0.003 0.000 2.531 86 G HA2 0.401 4.361 3.960 0.000 0.000 0.313 86 G HA3 0.401 4.361 3.960 0.000 0.000 0.313 86 G C 0.857 175.761 174.900 0.006 0.000 1.238 86 G CA -0.540 44.563 45.100 0.005 0.000 0.994 86 G HN 0.587 nan 8.290 nan 0.000 0.493 87 R N 0.122 120.626 120.500 0.007 0.000 2.127 87 R HA -0.147 4.193 4.340 0.000 0.000 0.238 87 R C 2.398 178.704 176.300 0.011 0.000 1.134 87 R CA 1.485 57.590 56.100 0.009 0.000 0.975 87 R CB -0.194 30.111 30.300 0.009 0.000 0.865 87 R HN 0.720 nan 8.270 nan 0.000 0.447 88 N N 0.747 119.454 118.700 0.012 0.000 2.205 88 N HA -0.199 4.541 4.740 0.000 0.000 0.186 88 N C 1.458 176.976 175.510 0.013 0.000 1.015 88 N CA 1.568 54.627 53.050 0.014 0.000 0.862 88 N CB -0.070 38.428 38.487 0.018 0.000 0.986 88 N HN 0.204 nan 8.380 nan 0.000 0.429 89 M N 0.196 119.803 119.600 0.012 0.000 2.466 89 M HA 0.217 4.697 4.480 0.000 0.000 0.265 89 M C 2.289 178.594 176.300 0.009 0.000 1.122 89 M CA 0.220 55.526 55.300 0.010 0.000 1.157 89 M CB -0.532 32.073 32.600 0.008 0.000 1.352 89 M HN 0.069 nan 8.290 nan 0.000 0.464 90 L N 0.418 121.647 121.223 0.008 0.000 2.131 90 L HA -0.191 4.149 4.340 0.000 0.000 0.210 90 L C 2.491 179.367 176.870 0.010 0.000 1.092 90 L CA 1.746 56.591 54.840 0.008 0.000 0.759 90 L CB -1.161 40.903 42.059 0.008 0.000 0.903 90 L HN 0.408 nan 8.230 nan 0.000 0.435 91 T N -3.773 110.788 114.554 0.010 0.000 2.951 91 T HA -0.174 4.176 4.350 0.000 0.000 0.268 91 T C 1.738 176.445 174.700 0.010 0.000 1.073 91 T CA 0.765 62.872 62.100 0.011 0.000 1.134 91 T CB -0.143 68.732 68.868 0.011 0.000 0.884 91 T HN 0.386 nan 8.240 nan 0.000 0.479 92 Q N 0.856 120.662 119.800 0.010 0.000 2.187 92 Q HA 0.175 4.515 4.340 0.000 0.000 0.199 92 Q C 2.194 178.199 176.000 0.009 0.000 0.957 92 Q CA 1.033 56.842 55.803 0.010 0.000 0.857 92 Q CB -0.276 28.468 28.738 0.010 0.000 0.929 92 Q HN 0.821 nan 8.270 nan 0.000 0.453 93 I N -3.443 117.132 120.570 0.009 0.000 3.810 93 I HA 0.372 4.542 4.170 0.000 0.000 0.322 93 I C 0.651 176.773 176.117 0.009 0.000 1.288 93 I CA 0.279 61.584 61.300 0.008 0.000 1.143 93 I CB -0.290 37.715 38.000 0.007 0.000 1.012 93 I HN 0.102 nan 8.210 nan 0.000 0.423 94 G N 1.688 110.494 108.800 0.009 0.000 2.295 94 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 94 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 94 G C 0.149 175.056 174.900 0.012 0.000 1.055 94 G CA 0.197 45.303 45.100 0.010 0.000 0.922 94 G HN 0.641 nan 8.290 nan 0.000 0.503 95 C N 1.662 120.969 119.300 0.012 0.000 2.435 95 C HA 0.860 5.320 4.460 0.000 0.000 0.375 95 C C 1.094 176.095 174.990 0.018 0.000 1.281 95 C CA 0.627 59.654 59.018 0.015 0.000 1.963 95 C CB -0.138 27.610 27.740 0.013 0.000 2.490 95 C HN 1.116 nan 8.230 nan 0.000 0.557 96 T N 4.655 119.222 114.554 0.022 0.000 2.906 96 T HA 0.618 4.968 4.350 0.000 0.000 0.295 96 T C -0.881 173.844 174.700 0.042 0.000 1.075 96 T CA -0.793 61.325 62.100 0.030 0.000 1.005 96 T CB 1.036 69.919 68.868 0.026 0.000 1.136 96 T HN 0.627 nan 8.240 nan 0.000 0.498 97 L N 1.995 123.255 121.223 0.062 0.000 2.322 97 L HA 0.580 4.920 4.340 0.000 0.000 0.279 97 L C -0.096 176.856 176.870 0.136 0.000 1.036 97 L CA -0.942 53.956 54.840 0.097 0.000 0.807 97 L CB 1.207 43.334 42.059 0.114 0.000 1.226 97 L HN 0.721 nan 8.230 nan 0.000 0.433 98 N N 3.822 122.619 118.700 0.161 0.000 2.310 98 N HA 0.663 5.403 4.740 0.000 0.000 0.292 98 N C -1.226 174.434 175.510 0.250 0.000 1.049 98 N CA -0.334 52.797 53.050 0.135 0.000 0.849 98 N CB 2.907 41.431 38.487 0.061 0.000 1.532 98 N HN 0.441 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574