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 3pyr_1_R DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 F N 2.304 122.261 119.950 0.012 0.000 2.616 2 F HA 0.326 4.853 4.527 0.000 0.000 0.331 2 F C 1.156 176.965 175.800 0.016 0.000 1.309 2 F CA 0.193 58.202 58.000 0.016 0.000 1.068 2 F CB 0.207 39.216 39.000 0.014 0.000 1.464 2 F HN 0.577 nan 8.300 nan 0.000 0.667 3 A N 5.053 127.953 122.820 0.132 0.000 2.260 3 A HA 0.598 4.918 4.320 0.000 0.000 0.314 3 A C -0.070 177.578 177.584 0.106 0.000 1.257 3 A CA -0.750 51.347 52.037 0.100 0.000 0.871 3 A CB 0.307 19.338 19.000 0.051 0.000 1.166 3 A HN 0.382 nan 8.150 nan 0.000 0.522 4 I N 1.782 122.409 120.570 0.094 0.000 2.764 4 I HA 0.464 4.634 4.170 0.000 0.000 0.294 4 I C 0.315 176.448 176.117 0.026 0.000 1.045 4 I CA -0.334 61.007 61.300 0.069 0.000 1.340 4 I CB 1.170 39.196 38.000 0.044 0.000 1.436 4 I HN 0.421 nan 8.210 nan 0.000 0.567 5 V N 5.304 125.209 119.914 -0.014 0.000 2.775 5 V HA 0.311 4.431 4.120 0.000 0.000 0.295 5 V C -0.769 175.234 176.094 -0.152 0.000 1.226 5 V CA -0.887 61.384 62.300 -0.047 0.000 0.934 5 V CB 1.843 33.664 31.823 -0.003 0.000 1.056 5 V HN 0.899 nan 8.190 nan 0.000 0.436 6 K N 3.496 123.815 120.400 -0.135 0.000 2.262 6 K HA 0.754 5.074 4.320 0.000 0.000 0.282 6 K C -0.649 175.867 176.600 -0.140 0.000 1.066 6 K CA -0.141 56.034 56.287 -0.186 0.000 0.901 6 K CB 1.689 34.116 32.500 -0.123 0.000 1.089 6 K HN 0.693 nan 8.250 nan 0.000 0.476 7 T N 1.700 116.145 114.554 -0.182 0.000 3.105 7 T HA 0.469 4.819 4.350 0.000 0.000 0.321 7 T C 0.300 174.985 174.700 -0.025 0.000 1.135 7 T CA 0.342 62.403 62.100 -0.065 0.000 1.053 7 T CB 1.065 69.931 68.868 -0.003 0.000 1.133 7 T HN 1.058 nan 8.240 nan 0.000 0.463 8 G N 2.170 110.977 108.800 0.012 0.000 2.160 8 G HA2 0.124 4.084 3.960 0.000 0.000 0.244 8 G HA3 0.124 4.084 3.960 0.000 0.000 0.244 8 G C 1.355 176.272 174.900 0.029 0.000 1.022 8 G CA 0.958 46.085 45.100 0.044 0.000 0.741 8 G HN 2.263 nan 8.290 nan 0.000 0.508 9 G N -1.023 107.773 108.800 -0.006 0.000 2.267 9 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 9 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 9 G C 0.391 175.270 174.900 -0.035 0.000 0.998 9 G CA 1.493 46.587 45.100 -0.011 0.000 0.620 9 G HN 1.852 nan 8.290 nan 0.000 0.529 10 K N 0.221 120.582 120.400 -0.065 0.000 2.328 10 K HA 0.717 5.037 4.320 0.000 0.000 0.246 10 K C -0.345 175.973 176.600 -0.470 0.000 0.955 10 K CA -1.012 55.199 56.287 -0.126 0.000 0.817 10 K CB 1.582 34.121 32.500 0.066 0.000 1.208 10 K HN 0.466 nan 8.250 nan 0.000 0.432 11 Q N 1.095 120.598 119.800 -0.495 0.000 2.375 11 Q HA 0.547 4.887 4.340 0.000 0.000 0.271 11 Q C -1.370 174.306 176.000 -0.540 0.000 1.074 11 Q CA -1.083 54.335 55.803 -0.641 0.000 0.808 11 Q CB 1.499 30.081 28.738 -0.261 0.000 1.327 11 Q HN 0.705 nan 8.270 nan 0.000 0.441 12 Y N -1.536 118.784 120.300 0.033 0.000 2.597 12 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 12 Y C -0.693 175.246 175.900 0.065 0.000 1.097 12 Y CA -1.821 56.306 58.100 0.045 0.000 1.037 12 Y CB 0.781 39.263 38.460 0.037 0.000 1.305 12 Y HN 0.750 nan 8.280 nan 0.000 0.463 13 R N 0.030 120.697 120.500 0.278 0.000 2.707 13 R HA 0.708 5.048 4.340 0.000 0.000 0.270 13 R C -1.538 174.871 176.300 0.181 0.000 1.083 13 R CA -0.595 55.662 56.100 0.262 0.000 1.182 13 R CB 0.410 30.981 30.300 0.451 0.000 1.084 13 R HN 0.506 nan 8.270 nan 0.000 0.528 14 V N 1.509 121.479 119.914 0.092 0.000 2.612 14 V HA 0.279 4.399 4.120 0.000 0.000 0.301 14 V C -0.568 175.464 176.094 -0.104 0.000 1.059 14 V CA -0.949 61.359 62.300 0.013 0.000 0.886 14 V CB 1.679 33.527 31.823 0.042 0.000 1.007 14 V HN 0.814 nan 8.190 nan 0.000 0.426 15 E N 5.162 125.276 120.200 -0.144 0.000 2.314 15 E HA 0.333 4.683 4.350 0.000 0.000 0.262 15 E C -2.403 174.128 176.600 -0.116 0.000 1.093 15 E CA -2.265 54.013 56.400 -0.202 0.000 0.908 15 E CB 0.781 30.363 29.700 -0.197 0.000 1.091 15 E HN 0.361 nan 8.360 nan 0.000 0.425 16 P HA 0.039 nan 4.420 nan 0.000 0.258 16 P C 0.083 177.352 177.300 -0.052 0.000 1.563 16 P CA 0.428 63.488 63.100 -0.067 0.000 1.241 16 P CB -0.642 31.020 31.700 -0.063 0.000 1.811 17 G N 3.707 112.482 108.800 -0.041 0.000 3.379 17 G HA2 0.090 4.050 3.960 0.000 0.000 0.653 17 G HA3 0.090 4.050 3.960 0.000 0.000 0.653 17 G C -0.824 174.054 174.900 -0.037 0.000 0.872 17 G CA -0.236 44.846 45.100 -0.031 0.000 0.754 17 G HN 0.759 nan 8.290 nan 0.000 0.467 18 L N -0.631 120.573 121.223 -0.031 0.000 2.866 18 L HA 0.715 5.055 4.340 0.000 0.000 0.262 18 L C -0.559 176.294 176.870 -0.027 0.000 0.986 18 L CA -1.624 53.196 54.840 -0.033 0.000 0.925 18 L CB 0.760 42.791 42.059 -0.046 0.000 1.484 18 L HN 0.630 nan 8.230 nan 0.000 0.414 19 K N 1.854 122.238 120.400 -0.027 0.000 2.383 19 K HA 0.597 4.918 4.320 0.000 0.000 0.286 19 K C -0.651 175.926 176.600 -0.037 0.000 1.051 19 K CA -0.160 56.112 56.287 -0.024 0.000 0.974 19 K CB 0.987 33.476 32.500 -0.019 0.000 0.968 19 K HN 0.505 nan 8.250 nan 0.000 0.475 20 L N 2.529 123.731 121.223 -0.035 0.000 2.393 20 L HA 0.472 4.812 4.340 0.000 0.000 0.260 20 L C -1.438 175.401 176.870 -0.052 0.000 1.002 20 L CA -0.574 54.226 54.840 -0.066 0.000 0.818 20 L CB 2.061 44.084 42.059 -0.060 0.000 1.369 20 L HN 0.509 nan 8.230 nan 0.000 0.412 21 R N 3.130 123.569 120.500 -0.102 0.000 2.476 21 R HA 0.814 5.154 4.340 0.000 0.000 0.305 21 R C -1.410 174.851 176.300 -0.066 0.000 0.965 21 R CA -0.665 55.408 56.100 -0.044 0.000 0.867 21 R CB 2.037 32.269 30.300 -0.114 0.000 1.176 21 R HN 0.459 nan 8.270 nan 0.000 0.447 22 V N 1.023 120.966 119.914 0.047 0.000 3.158 22 V HA 0.310 4.430 4.120 0.000 0.000 0.311 22 V C -0.038 176.136 176.094 0.133 0.000 1.181 22 V CA -1.092 61.271 62.300 0.105 0.000 1.054 22 V CB 2.249 34.176 31.823 0.173 0.000 1.085 22 V HN 0.633 nan 8.190 nan 0.000 0.446 23 E N 1.496 121.787 120.200 0.152 0.000 2.459 23 E HA 0.013 4.363 4.350 0.000 0.000 0.264 23 E C 0.083 176.736 176.600 0.089 0.000 1.055 23 E CA 0.309 56.784 56.400 0.125 0.000 0.957 23 E CB 0.323 30.091 29.700 0.114 0.000 0.952 23 E HN 0.567 nan 8.360 nan 0.000 0.448 24 K N 2.576 123.028 120.400 0.087 0.000 2.469 24 K HA 0.159 4.479 4.320 0.000 0.000 0.274 24 K C -0.694 175.956 176.600 0.083 0.000 0.983 24 K CA 0.073 56.405 56.287 0.076 0.000 0.974 24 K CB 0.265 32.828 32.500 0.104 0.000 0.913 24 K HN 0.499 nan 8.250 nan 0.000 0.493 25 L N 2.185 123.477 121.223 0.114 0.000 2.359 25 L HA 0.255 4.595 4.340 0.000 0.000 0.256 25 L C -0.714 176.277 176.870 0.202 0.000 1.026 25 L CA -0.872 54.040 54.840 0.121 0.000 0.828 25 L CB 2.299 44.397 42.059 0.065 0.000 1.406 25 L HN 0.730 nan 8.230 nan 0.000 0.413 26 D N 2.217 122.686 120.400 0.114 0.000 3.134 26 D HA 0.302 4.942 4.640 0.000 0.000 0.248 26 D C -0.128 176.217 176.300 0.075 0.000 1.273 26 D CA 0.150 54.197 54.000 0.078 0.000 0.904 26 D CB 0.690 41.514 40.800 0.040 0.000 1.089 26 D HN 0.432 nan 8.370 nan 0.000 0.478 27 A N 0.472 123.374 122.820 0.138 0.000 2.311 27 A HA 0.392 4.712 4.320 0.000 0.000 0.334 27 A C 0.536 178.190 177.584 0.117 0.000 1.139 27 A CA -0.659 51.447 52.037 0.114 0.000 0.830 27 A CB 1.664 20.729 19.000 0.108 0.000 1.234 27 A HN 0.077 nan 8.150 nan 0.000 0.483 28 E N 0.886 121.125 120.200 0.065 0.000 2.447 28 E HA 0.020 4.370 4.350 0.000 0.000 0.259 28 E C -1.451 175.198 176.600 0.081 0.000 1.196 28 E CA -1.022 55.403 56.400 0.040 0.000 0.995 28 E CB 0.004 29.719 29.700 0.025 0.000 0.974 28 E HN 0.414 nan 8.360 nan 0.000 0.465 29 P HA -0.158 nan 4.420 nan 0.000 0.205 29 P C 0.675 178.019 177.300 0.072 0.000 1.164 29 P CA 1.396 64.541 63.100 0.074 0.000 0.938 29 P CB 0.009 31.725 31.700 0.027 0.000 0.777 30 G N -1.857 106.966 108.800 0.039 0.000 4.125 30 G HA2 0.497 4.457 3.960 0.000 0.000 0.301 30 G HA3 0.497 4.457 3.960 0.000 0.000 0.301 30 G C 0.219 175.133 174.900 0.023 0.000 1.273 30 G CA 0.248 45.365 45.100 0.027 0.000 1.095 30 G HN 0.441 nan 8.290 nan 0.000 0.582 31 A N -0.018 122.820 122.820 0.029 0.000 2.621 31 A HA 0.885 5.205 4.320 0.000 0.000 0.267 31 A C 0.291 177.887 177.584 0.020 0.000 1.506 31 A CA -0.237 51.813 52.037 0.023 0.000 0.873 31 A CB 0.725 19.741 19.000 0.026 0.000 1.577 31 A HN 0.216 nan 8.150 nan 0.000 0.536 32 T N -0.054 114.511 114.554 0.018 0.000 2.861 32 T HA 0.578 4.928 4.350 0.000 0.000 0.287 32 T C -0.894 173.816 174.700 0.017 0.000 1.003 32 T CA -0.134 61.975 62.100 0.015 0.000 0.977 32 T CB 1.196 70.071 68.868 0.011 0.000 0.996 32 T HN 1.385 nan 8.240 nan 0.000 0.448 33 V N 0.539 120.463 119.914 0.017 0.000 2.760 33 V HA 0.715 4.835 4.120 0.000 0.000 0.309 33 V C -0.717 175.387 176.094 0.016 0.000 1.077 33 V CA -1.051 61.260 62.300 0.018 0.000 0.910 33 V CB 2.008 33.845 31.823 0.023 0.000 1.008 33 V HN 0.917 nan 8.190 nan 0.000 0.424 34 E N 3.781 123.990 120.200 0.015 0.000 2.175 34 E HA 0.476 4.826 4.350 0.000 0.000 0.278 34 E C -1.333 175.275 176.600 0.014 0.000 0.969 34 E CA -0.905 55.503 56.400 0.013 0.000 0.796 34 E CB 1.641 31.347 29.700 0.011 0.000 1.104 34 E HN 0.708 nan 8.360 nan 0.000 0.395 35 L N 7.840 129.072 121.223 0.014 0.000 2.353 35 L HA 0.223 4.563 4.340 0.000 0.000 0.269 35 L C -1.654 175.221 176.870 0.007 0.000 1.085 35 L CA -1.914 52.934 54.840 0.012 0.000 0.938 35 L CB 0.521 42.589 42.059 0.015 0.000 1.312 35 L HN 0.542 nan 8.230 nan 0.000 0.429 36 P HA -0.140 nan 4.420 nan 0.000 0.218 36 P C 0.748 178.049 177.300 0.001 0.000 1.146 36 P CA 0.817 63.919 63.100 0.004 0.000 0.813 36 P CB -0.126 31.576 31.700 0.003 0.000 0.778 37 V N -0.988 118.924 119.914 -0.003 0.000 2.493 37 V HA 0.272 4.392 4.120 0.000 0.000 0.292 37 V C 0.061 176.151 176.094 -0.007 0.000 1.016 37 V CA -0.045 62.249 62.300 -0.010 0.000 1.097 37 V CB -0.397 31.413 31.823 -0.022 0.000 0.947 37 V HN -0.024 nan 8.190 nan 0.000 0.479 38 L N 5.240 126.460 121.223 -0.005 0.000 2.545 38 L HA 0.637 4.977 4.340 0.000 0.000 0.258 38 L C -1.795 175.078 176.870 0.004 0.000 0.942 38 L CA -0.625 54.217 54.840 0.003 0.000 0.855 38 L CB 2.145 44.209 42.059 0.009 0.000 1.374 38 L HN 0.569 nan 8.230 nan 0.000 0.411 39 L N 5.896 127.126 121.223 0.011 0.000 2.476 39 L HA 0.639 4.979 4.340 0.000 0.000 0.269 39 L C -0.096 176.791 176.870 0.029 0.000 0.965 39 L CA -0.452 54.396 54.840 0.013 0.000 0.845 39 L CB 1.353 43.414 42.059 0.004 0.000 1.259 39 L HN 0.772 nan 8.230 nan 0.000 0.403 40 L N 1.801 123.040 121.223 0.027 0.000 1.535 40 L HA -0.031 4.309 4.340 0.000 0.000 0.352 40 L C 0.383 177.284 176.870 0.052 0.000 1.047 40 L CA 0.698 55.561 54.840 0.038 0.000 1.223 40 L CB -1.139 40.947 42.059 0.044 0.000 0.517 40 L HN 0.872 nan 8.230 nan 0.000 0.233 41 G N -1.854 106.984 108.800 0.064 0.000 2.554 41 G HA2 0.532 4.492 3.960 0.000 0.000 0.306 41 G HA3 0.532 4.492 3.960 0.000 0.000 0.306 41 G C 0.453 175.407 174.900 0.089 0.000 1.320 41 G CA 0.044 45.186 45.100 0.069 0.000 0.800 41 G HN 1.118 nan 8.290 nan 0.000 0.481 42 G N -0.914 107.930 108.800 0.073 0.000 2.422 42 G HA2 0.126 4.086 3.960 0.000 0.000 0.218 42 G HA3 0.126 4.086 3.960 0.000 0.000 0.218 42 G C 0.620 175.559 174.900 0.065 0.000 1.140 42 G CA 1.147 46.294 45.100 0.079 0.000 0.775 42 G HN 0.439 nan 8.290 nan 0.000 0.545 43 E N 0.035 120.262 120.200 0.046 0.000 3.105 43 E HA 0.362 4.712 4.350 0.000 0.000 0.219 43 E C -0.312 176.306 176.600 0.029 0.000 1.064 43 E CA -0.427 55.994 56.400 0.034 0.000 1.342 43 E CB 0.068 29.783 29.700 0.025 0.000 1.295 43 E HN 0.321 nan 8.360 nan 0.000 0.438 44 K N -0.580 119.840 120.400 0.034 0.000 3.585 44 K HA -0.131 4.189 4.320 0.000 0.000 0.275 44 K C -0.557 176.056 176.600 0.021 0.000 1.026 44 K CA 0.647 56.948 56.287 0.024 0.000 0.800 44 K CB -2.152 30.357 32.500 0.016 0.000 1.401 44 K HN 0.169 nan 8.250 nan 0.000 0.453 45 T N 1.175 115.745 114.554 0.025 0.000 4.320 45 T HA 0.188 4.538 4.350 0.000 0.000 0.221 45 T C 0.850 175.559 174.700 0.016 0.000 0.896 45 T CA 0.007 62.120 62.100 0.020 0.000 0.928 45 T CB -0.768 68.114 68.868 0.024 0.000 1.369 45 T HN 0.363 nan 8.240 nan 0.000 0.836 46 V N 0.087 120.008 119.914 0.012 0.000 2.742 46 V HA -0.029 4.091 4.120 0.000 0.000 0.302 46 V C 0.617 176.715 176.094 0.006 0.000 1.133 46 V CA -0.389 61.915 62.300 0.007 0.000 1.284 46 V CB -0.574 31.252 31.823 0.005 0.000 0.850 46 V HN 0.342 nan 8.190 nan 0.000 0.494 47 V N 6.578 126.495 119.914 0.005 0.000 2.223 47 V HA 0.325 4.446 4.120 0.000 0.000 0.249 47 V C 1.759 177.853 176.094 0.001 0.000 1.233 47 V CA 0.599 62.901 62.300 0.003 0.000 1.131 47 V CB -0.511 31.313 31.823 0.002 0.000 1.298 47 V HN 1.198 nan 8.190 nan 0.000 0.498 48 G N 4.739 113.540 108.800 0.002 0.000 2.838 48 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 48 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 48 G C 1.011 175.911 174.900 -0.001 0.000 1.327 48 G CA 1.330 46.430 45.100 0.001 0.000 0.802 48 G HN 0.708 nan 8.290 nan 0.000 0.658 49 T N -0.462 114.091 114.554 -0.001 0.000 2.640 49 T HA 0.238 4.588 4.350 0.000 0.000 0.316 49 T C -1.034 173.665 174.700 -0.003 0.000 1.036 49 T CA -0.238 61.861 62.100 -0.002 0.000 1.009 49 T CB 0.426 69.293 68.868 -0.001 0.000 1.017 49 T HN 0.049 nan 8.240 nan 0.000 0.530 50 P HA -0.014 nan 4.420 nan 0.000 0.215 50 P C 0.118 177.414 177.300 -0.006 0.000 1.163 50 P CA 0.702 63.798 63.100 -0.006 0.000 0.894 50 P CB -0.076 31.620 31.700 -0.007 0.000 0.791 51 V N -0.628 119.282 119.914 -0.005 0.000 2.628 51 V HA 0.216 4.336 4.120 0.000 0.000 0.306 51 V C 0.272 176.365 176.094 -0.002 0.000 1.045 51 V CA -1.212 61.085 62.300 -0.005 0.000 0.905 51 V CB 2.285 34.103 31.823 -0.007 0.000 0.997 51 V HN -0.190 nan 8.190 nan 0.000 0.436 52 V N 4.380 124.294 119.914 0.001 0.000 2.814 52 V HA 0.009 4.129 4.120 0.000 0.000 0.307 52 V C 1.141 177.236 176.094 0.003 0.000 1.089 52 V CA 0.780 63.082 62.300 0.003 0.000 1.212 52 V CB 0.806 32.632 31.823 0.006 0.000 0.912 52 V HN 1.051 nan 8.190 nan 0.000 0.497 53 E N 4.275 124.477 120.200 0.003 0.000 2.306 53 E HA 0.114 4.464 4.350 0.000 0.000 0.277 53 E C 1.080 177.682 176.600 0.003 0.000 0.826 53 E CA 0.586 56.987 56.400 0.003 0.000 1.583 53 E CB -0.284 29.417 29.700 0.003 0.000 1.089 53 E HN 0.878 nan 8.360 nan 0.000 0.580 54 G N 0.237 109.039 108.800 0.004 0.000 2.469 54 G HA2 0.376 4.336 3.960 0.000 0.000 0.293 54 G HA3 0.376 4.336 3.960 0.000 0.000 0.293 54 G C -0.717 174.187 174.900 0.005 0.000 0.982 54 G CA 0.503 45.605 45.100 0.004 0.000 1.401 54 G HN 0.431 nan 8.290 nan 0.000 0.453 55 A N 1.774 124.598 122.820 0.005 0.000 2.550 55 A HA 0.847 5.167 4.320 0.000 0.000 0.295 55 A C -0.333 177.255 177.584 0.007 0.000 1.001 55 A CA -0.039 52.002 52.037 0.007 0.000 0.660 55 A CB 0.831 19.835 19.000 0.008 0.000 1.308 55 A HN 2.215 nan 8.150 nan 0.000 0.426 56 S N -0.790 114.915 115.700 0.008 0.000 2.578 56 S HA 0.605 5.075 4.470 0.000 0.000 0.285 56 S C -1.433 173.173 174.600 0.009 0.000 1.126 56 S CA -0.138 58.067 58.200 0.008 0.000 0.878 56 S CB 0.814 64.018 63.200 0.007 0.000 1.091 56 S HN 2.261 nan 8.310 nan 0.000 0.450 57 V N 2.821 122.742 119.914 0.011 0.000 2.398 57 V HA 0.794 4.914 4.120 0.000 0.000 0.286 57 V C -0.703 175.399 176.094 0.014 0.000 1.026 57 V CA -0.329 61.979 62.300 0.013 0.000 0.868 57 V CB 1.226 33.060 31.823 0.019 0.000 0.982 57 V HN 0.954 nan 8.190 nan 0.000 0.443 58 V N 6.028 125.948 119.914 0.011 0.000 2.732 58 V HA 0.986 5.106 4.120 0.000 0.000 0.310 58 V C 0.303 176.404 176.094 0.011 0.000 1.053 58 V CA 0.091 62.397 62.300 0.011 0.000 0.957 58 V CB 1.544 33.371 31.823 0.008 0.000 1.018 58 V HN 1.244 nan 8.190 nan 0.000 0.452 59 A N 2.369 125.197 122.820 0.013 0.000 2.574 59 A HA 0.677 4.997 4.320 0.000 0.000 0.297 59 A C -0.935 176.654 177.584 0.009 0.000 1.062 59 A CA -0.616 51.428 52.037 0.011 0.000 0.686 59 A CB 1.511 20.520 19.000 0.016 0.000 1.285 59 A HN 0.803 nan 8.150 nan 0.000 0.403 60 E N 1.220 121.423 120.200 0.006 0.000 2.130 60 E HA 0.415 4.765 4.350 0.000 0.000 0.284 60 E C -0.052 176.548 176.600 0.001 0.000 1.018 60 E CA -0.605 55.798 56.400 0.006 0.000 0.817 60 E CB 0.840 30.542 29.700 0.005 0.000 1.078 60 E HN 0.808 nan 8.360 nan 0.000 0.396 61 V N 4.561 124.477 119.914 0.002 0.000 2.415 61 V HA -0.057 4.063 4.120 0.000 0.000 0.252 61 V C 1.219 177.307 176.094 -0.009 0.000 1.043 61 V CA -0.083 62.207 62.300 -0.016 0.000 1.149 61 V CB -0.087 31.737 31.823 0.000 0.000 1.143 61 V HN 0.757 nan 8.190 nan 0.000 0.478 62 L N 4.369 125.582 121.223 -0.017 0.000 2.187 62 L HA 0.395 4.735 4.340 0.000 0.000 0.213 62 L C 1.103 177.972 176.870 -0.002 0.000 1.100 62 L CA 1.878 56.715 54.840 -0.005 0.000 0.765 62 L CB -0.728 41.330 42.059 -0.002 0.000 0.904 62 L HN 1.131 nan 8.230 nan 0.000 0.437 63 G N -3.522 105.263 108.800 -0.025 0.000 2.340 63 G HA2 0.224 4.184 3.960 0.000 0.000 0.300 63 G HA3 0.224 4.184 3.960 0.000 0.000 0.300 63 G C -1.595 173.247 174.900 -0.096 0.000 1.488 63 G CA -0.720 44.383 45.100 0.005 0.000 0.878 63 G HN 0.201 nan 8.290 nan 0.000 0.618 64 H N -0.895 118.103 119.070 -0.121 0.000 2.530 64 H HA 0.840 5.396 4.556 0.000 0.000 0.342 64 H C 0.778 175.912 175.328 -0.322 0.000 1.312 64 H CA 0.490 56.413 56.048 -0.208 0.000 1.376 64 H CB 1.821 31.493 29.762 -0.149 0.000 1.692 64 H HN 1.486 nan 8.280 nan 0.000 0.622 65 G N -0.438 108.154 108.800 -0.347 0.000 2.368 65 G HA2 0.287 4.247 3.960 0.000 0.000 0.301 65 G HA3 0.287 4.247 3.960 0.000 0.000 0.301 65 G C -1.266 173.306 174.900 -0.547 0.000 1.640 65 G CA -1.176 43.670 45.100 -0.422 0.000 0.941 65 G HN 0.717 nan 8.290 nan 0.000 0.695 66 R N 0.072 120.476 120.500 -0.161 0.000 2.580 66 R HA 0.828 5.168 4.340 0.000 0.000 0.267 66 R C 0.721 177.183 176.300 0.269 0.000 1.125 66 R CA -0.019 56.096 56.100 0.024 0.000 1.188 66 R CB 0.724 31.027 30.300 0.006 0.000 1.155 66 R HN 1.040 nan 8.270 nan 0.000 0.586 67 G N -0.403 108.552 108.800 0.259 0.000 3.105 67 G HA2 0.301 4.261 3.960 0.000 0.000 0.277 67 G HA3 0.301 4.261 3.960 0.000 0.000 0.277 67 G C -1.008 173.934 174.900 0.070 0.000 1.375 67 G CA -1.077 44.150 45.100 0.211 0.000 0.962 67 G HN 0.326 nan 8.290 nan 0.000 0.541 68 K N 0.404 120.820 120.400 0.026 0.000 2.569 68 K HA -0.063 4.257 4.320 0.000 0.000 0.280 68 K C 0.172 176.779 176.600 0.013 0.000 0.984 68 K CA 0.454 56.748 56.287 0.011 0.000 1.064 68 K CB 0.632 33.129 32.500 -0.005 0.000 0.866 68 K HN 0.494 nan 8.250 nan 0.000 0.492 69 K N 5.184 125.591 120.400 0.013 0.000 2.206 69 K HA 0.165 4.485 4.320 0.000 0.000 0.268 69 K C 0.096 176.714 176.600 0.029 0.000 1.111 69 K CA -0.266 56.029 56.287 0.014 0.000 0.955 69 K CB -0.016 32.490 32.500 0.010 0.000 1.406 69 K HN 0.404 nan 8.250 nan 0.000 0.427 70 I N 3.756 124.355 120.570 0.049 0.000 2.779 70 I HA 0.038 4.208 4.170 0.000 0.000 0.285 70 I C 0.188 176.347 176.117 0.070 0.000 1.134 70 I CA -0.295 61.041 61.300 0.059 0.000 1.398 70 I CB 0.644 38.691 38.000 0.079 0.000 1.404 70 I HN 0.485 nan 8.210 nan 0.000 0.587 71 L N 6.523 127.776 121.223 0.051 0.000 2.353 71 L HA 0.377 4.717 4.340 0.000 0.000 0.270 71 L C -0.396 176.497 176.870 0.038 0.000 1.003 71 L CA -0.776 54.090 54.840 0.044 0.000 0.862 71 L CB 1.314 43.389 42.059 0.028 0.000 1.221 71 L HN 0.443 nan 8.230 nan 0.000 0.430 72 V N 2.102 122.041 119.914 0.042 0.000 2.546 72 V HA 0.799 4.919 4.120 0.000 0.000 0.284 72 V C 0.055 176.164 176.094 0.024 0.000 1.050 72 V CA -0.037 62.279 62.300 0.028 0.000 0.981 72 V CB 1.321 33.152 31.823 0.014 0.000 0.990 72 V HN 0.826 nan 8.190 nan 0.000 0.474 73 S N 3.135 118.852 115.700 0.028 0.000 2.706 73 S HA 0.531 5.001 4.470 0.000 0.000 0.270 73 S C -0.868 173.767 174.600 0.059 0.000 1.163 73 S CA -1.043 57.174 58.200 0.029 0.000 1.042 73 S CB 0.938 64.153 63.200 0.024 0.000 1.079 73 S HN 0.878 nan 8.310 nan 0.000 0.474 74 K N 1.829 122.263 120.400 0.057 0.000 2.118 74 K HA 0.696 5.016 4.320 0.000 0.000 0.264 74 K C -1.244 175.465 176.600 0.182 0.000 1.000 74 K CA -0.647 55.716 56.287 0.128 0.000 0.929 74 K CB 0.929 33.524 32.500 0.157 0.000 1.021 74 K HN 0.643 nan 8.250 nan 0.000 0.463 75 F N 1.234 121.251 119.950 0.112 0.000 2.670 75 F HA 0.291 4.818 4.527 0.000 0.000 0.332 75 F C -1.645 174.275 175.800 0.199 0.000 1.179 75 F CA -0.684 57.392 58.000 0.128 0.000 1.076 75 F CB 1.291 40.324 39.000 0.054 0.000 1.322 75 F HN 0.278 nan 8.300 nan 0.000 0.515 76 K N 4.861 125.046 120.400 -0.357 0.000 2.270 76 K HA 0.840 5.161 4.320 0.000 0.000 0.255 76 K C -0.394 175.766 176.600 -0.733 0.000 0.936 76 K CA -0.942 55.138 56.287 -0.346 0.000 0.809 76 K CB 2.110 34.499 32.500 -0.184 0.000 1.131 76 K HN 0.705 nan 8.250 nan 0.000 0.427 77 A N 1.727 124.373 122.820 -0.291 0.000 2.267 77 A HA 0.192 4.512 4.320 0.000 0.000 0.271 77 A C 0.575 178.105 177.584 -0.089 0.000 1.131 77 A CA 0.304 52.279 52.037 -0.104 0.000 0.818 77 A CB 0.005 19.117 19.000 0.187 0.000 1.118 77 A HN 0.930 nan 8.150 nan 0.000 0.501 78 K N -2.913 117.481 120.400 -0.011 0.000 3.290 78 K HA -0.183 4.137 4.320 0.000 0.000 0.309 78 K C -0.821 175.756 176.600 -0.039 0.000 1.207 78 K CA 1.842 58.123 56.287 -0.011 0.000 0.939 78 K CB -2.023 30.476 32.500 -0.002 0.000 1.230 78 K HN 0.677 nan 8.250 nan 0.000 0.428 79 V N 2.830 122.695 119.914 -0.080 0.000 2.568 79 V HA 0.073 4.193 4.120 0.000 0.000 0.276 79 V C -0.850 175.201 176.094 -0.072 0.000 1.002 79 V CA -0.589 61.666 62.300 -0.074 0.000 0.879 79 V CB 1.410 33.175 31.823 -0.096 0.000 1.040 79 V HN 0.389 nan 8.190 nan 0.000 0.457 80 Q N 3.851 123.632 119.800 -0.033 0.000 2.841 80 Q HA 0.056 4.396 4.340 0.000 0.000 0.330 80 Q C -0.733 175.296 176.000 0.047 0.000 1.136 80 Q CA 1.097 56.893 55.803 -0.012 0.000 1.129 80 Q CB -0.728 28.015 28.738 0.007 0.000 0.992 80 Q HN 0.759 nan 8.270 nan 0.000 0.411 81 Y N 1.393 121.585 120.300 -0.179 0.000 2.262 81 Y HA 0.471 5.021 4.550 0.000 0.000 0.317 81 Y C -1.414 174.392 175.900 -0.155 0.000 1.230 81 Y CA -0.691 57.316 58.100 -0.155 0.000 1.166 81 Y CB 1.330 39.688 38.460 -0.170 0.000 1.254 81 Y HN 0.682 nan 8.280 nan 0.000 0.405 82 R N 4.950 125.132 120.500 -0.529 0.000 2.566 82 R HA 0.655 4.995 4.340 0.000 0.000 0.271 82 R C -1.657 174.418 176.300 -0.375 0.000 1.071 82 R CA -1.166 54.736 56.100 -0.330 0.000 0.915 82 R CB 1.921 32.202 30.300 -0.031 0.000 1.228 82 R HN 0.449 nan 8.270 nan 0.000 0.449 83 R N 2.171 122.505 120.500 -0.277 0.000 2.500 83 R HA 0.272 4.612 4.340 0.000 0.000 0.299 83 R C -1.048 175.206 176.300 -0.077 0.000 1.038 83 R CA -0.814 55.171 56.100 -0.192 0.000 0.903 83 R CB 1.980 32.150 30.300 -0.216 0.000 1.177 83 R HN 0.495 nan 8.270 nan 0.000 0.455 84 K N 2.221 122.593 120.400 -0.048 0.000 2.227 84 K HA 0.301 4.621 4.320 0.000 0.000 0.280 84 K C -0.745 175.852 176.600 -0.006 0.000 1.041 84 K CA -0.205 56.073 56.287 -0.016 0.000 0.905 84 K CB 0.948 33.443 32.500 -0.009 0.000 1.068 84 K HN 0.392 nan 8.250 nan 0.000 0.470 85 K N 2.527 122.933 120.400 0.010 0.000 2.581 85 K HA 0.322 4.642 4.320 0.000 0.000 0.249 85 K C -1.029 175.600 176.600 0.049 0.000 0.966 85 K CA -0.712 55.591 56.287 0.026 0.000 0.811 85 K CB 1.734 34.248 32.500 0.023 0.000 1.223 85 K HN 0.814 nan 8.250 nan 0.000 0.438 86 G N 1.861 110.695 108.800 0.057 0.000 2.400 86 G HA2 0.385 4.345 3.960 0.000 0.000 0.301 86 G HA3 0.385 4.345 3.960 0.000 0.000 0.301 86 G C -1.403 173.577 174.900 0.134 0.000 1.154 86 G CA -0.039 45.106 45.100 0.074 0.000 0.852 86 G HN 0.694 nan 8.290 nan 0.000 0.511 87 H N 0.148 119.229 119.070 0.018 0.000 3.042 87 H HA 0.585 5.141 4.556 0.000 0.000 0.345 87 H C -0.733 174.612 175.328 0.029 0.000 1.052 87 H CA -0.920 55.142 56.048 0.023 0.000 1.311 87 H CB 1.109 30.885 29.762 0.023 0.000 1.810 87 H HN 0.610 nan 8.280 nan 0.000 0.505 88 R N 3.093 123.328 120.500 -0.442 0.000 2.476 88 R HA 0.409 4.749 4.340 0.000 0.000 0.305 88 R C -0.924 175.152 176.300 -0.373 0.000 0.965 88 R CA -1.107 54.825 56.100 -0.279 0.000 0.867 88 R CB 1.215 31.453 30.300 -0.103 0.000 1.176 88 R HN 0.435 nan 8.270 nan 0.000 0.447 89 Q N 3.238 122.923 119.800 -0.192 0.000 2.340 89 Q HA 0.392 4.732 4.340 0.000 0.000 0.249 89 Q C -2.173 173.869 176.000 0.070 0.000 0.957 89 Q CA -1.609 54.168 55.803 -0.044 0.000 0.882 89 Q CB 1.034 29.825 28.738 0.089 0.000 1.235 89 Q HN 0.499 nan 8.270 nan 0.000 0.439 90 P HA 0.286 nan 4.420 nan 0.000 0.278 90 P C -1.775 175.643 177.300 0.197 0.000 1.258 90 P CA -0.286 62.868 63.100 0.090 0.000 0.811 90 P CB 0.527 32.253 31.700 0.043 0.000 1.063 91 Y N -2.942 117.365 120.300 0.012 0.000 2.474 91 Y HA 0.532 5.082 4.550 0.000 0.000 0.326 91 Y C -0.796 175.058 175.900 -0.077 0.000 1.160 91 Y CA -1.153 56.936 58.100 -0.018 0.000 1.056 91 Y CB 0.035 38.481 38.460 -0.022 0.000 1.330 91 Y HN 0.392 nan 8.280 nan 0.000 0.447 92 T N -0.343 114.144 114.554 -0.112 0.000 2.909 92 T HA 0.395 4.745 4.350 0.000 0.000 0.289 92 T C -0.340 174.320 174.700 -0.067 0.000 1.005 92 T CA -0.824 61.085 62.100 -0.318 0.000 1.084 92 T CB 1.340 69.959 68.868 -0.416 0.000 0.975 92 T HN 0.741 nan 8.240 nan 0.000 0.509 93 E N 2.054 122.190 120.200 -0.107 0.000 2.026 93 E HA 0.238 4.588 4.350 0.000 0.000 0.253 93 E C -0.498 176.091 176.600 -0.018 0.000 1.056 93 E CA -0.286 56.119 56.400 0.008 0.000 0.927 93 E CB 0.160 29.873 29.700 0.022 0.000 1.172 93 E HN 0.521 nan 8.360 nan 0.000 0.445 94 L N 3.663 124.881 121.223 -0.008 0.000 2.407 94 L HA 0.165 4.505 4.340 0.000 0.000 0.282 94 L C 0.031 176.901 176.870 0.000 0.000 1.110 94 L CA -0.145 54.693 54.840 -0.003 0.000 0.863 94 L CB 0.191 42.260 42.059 0.018 0.000 1.207 94 L HN 0.403 nan 8.230 nan 0.000 0.454 95 L N 5.179 126.401 121.223 -0.002 0.000 2.260 95 L HA 0.354 4.694 4.340 0.000 0.000 0.289 95 L C 0.108 176.977 176.870 -0.001 0.000 1.057 95 L CA -0.677 54.161 54.840 -0.003 0.000 0.811 95 L CB 0.647 42.704 42.059 -0.003 0.000 1.184 95 L HN 0.400 nan 8.230 nan 0.000 0.429 96 I N 5.815 126.384 120.570 -0.003 0.000 2.556 96 I HA 0.075 4.245 4.170 0.000 0.000 0.284 96 I C 0.701 176.815 176.117 -0.006 0.000 1.114 96 I CA 0.319 61.618 61.300 -0.001 0.000 1.418 96 I CB 0.884 38.881 38.000 -0.006 0.000 1.394 96 I HN 0.757 nan 8.210 nan 0.000 0.552 97 K N 3.688 124.087 120.400 -0.002 0.000 2.831 97 K HA 0.189 4.510 4.320 0.000 0.000 0.251 97 K C 0.019 176.616 176.600 -0.005 0.000 1.221 97 K CA -0.032 56.252 56.287 -0.004 0.000 0.976 97 K CB -0.230 32.269 32.500 -0.001 0.000 1.745 97 K HN 0.386 nan 8.250 nan 0.000 0.414 98 E N 2.241 122.440 120.200 -0.002 0.000 2.283 98 E HA 0.137 4.487 4.350 0.000 0.000 0.278 98 E C -0.189 176.410 176.600 -0.001 0.000 1.027 98 E CA -0.089 56.310 56.400 -0.002 0.000 0.843 98 E CB 0.554 30.255 29.700 0.001 0.000 1.062 98 E HN 0.297 nan 8.360 nan 0.000 0.401 99 I N 1.962 122.530 120.570 -0.003 0.000 2.998 99 I HA 0.302 4.472 4.170 0.000 0.000 0.338 99 I C -0.774 175.344 176.117 0.002 0.000 1.413 99 I CA -0.689 60.610 61.300 -0.001 0.000 0.880 99 I CB -0.192 37.802 38.000 -0.009 0.000 2.051 99 I HN 0.376 nan 8.210 nan 0.000 0.561 100 R N 0.743 121.245 120.500 0.003 0.000 2.202 100 R HA 0.723 5.063 4.340 0.000 0.000 0.334 100 R C 0.308 176.612 176.300 0.007 0.000 1.036 100 R CA -0.343 55.760 56.100 0.004 0.000 0.878 100 R CB 0.964 31.266 30.300 0.003 0.000 1.067 100 R HN 0.319 nan 8.270 nan 0.000 0.457 101 G N 0.000 108.805 108.800 0.008 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.106 45.100 0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925