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 2hgj_1_U 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 F N 3.708 123.655 119.950 -0.005 0.000 2.452 2 F HA 0.310 4.837 4.527 -0.000 0.000 0.358 2 F C 1.087 176.868 175.800 -0.032 0.000 1.141 2 F CA -0.501 57.465 58.000 -0.057 0.000 1.004 2 F CB -0.928 38.029 39.000 -0.071 0.000 1.046 2 F HN 0.064 nan 8.300 nan 0.000 0.575 3 A N 4.452 127.401 122.820 0.214 0.000 2.293 3 A HA 0.764 5.084 4.320 -0.000 0.000 0.302 3 A C -0.496 177.260 177.584 0.286 0.000 1.119 3 A CA -0.523 51.707 52.037 0.323 0.000 0.823 3 A CB 0.576 19.896 19.000 0.534 0.000 1.097 3 A HN 0.432 nan 8.150 nan 0.000 0.491 4 I N 1.893 122.665 120.570 0.337 0.000 2.410 4 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 4 I C 0.384 176.734 176.117 0.388 0.000 1.009 4 I CA 0.032 61.550 61.300 0.363 0.000 1.111 4 I CB 1.341 39.415 38.000 0.124 0.000 1.262 4 I HN 0.387 nan 8.210 nan 0.000 0.443 5 V N 3.497 123.711 119.914 0.500 0.000 5.259 5 V HA 0.588 4.708 4.120 -0.000 0.000 0.136 5 V C -0.429 175.727 176.094 0.104 0.000 0.888 5 V CA -0.805 61.558 62.300 0.105 0.000 1.412 5 V CB 0.021 31.709 31.823 -0.225 0.000 2.358 5 V HN 0.759 nan 8.190 nan 0.000 0.398 6 K N -0.294 120.135 120.400 0.048 0.000 10.363 6 K HA 0.022 4.342 4.320 -0.000 0.000 1.066 6 K C -0.885 175.717 176.600 0.003 0.000 2.328 6 K CA 0.530 56.851 56.287 0.056 0.000 1.170 6 K CB -0.820 31.727 32.500 0.078 0.000 1.575 6 K HN 0.764 nan 8.250 nan 0.000 0.427 7 T N -0.356 114.199 114.554 0.002 0.000 3.011 7 T HA 0.573 4.923 4.350 -0.000 0.000 0.303 7 T C 0.442 175.138 174.700 -0.006 0.000 0.997 7 T CA 0.652 62.745 62.100 -0.013 0.000 1.007 7 T CB 1.381 70.230 68.868 -0.032 0.000 1.017 7 T HN 1.403 nan 8.240 nan 0.000 0.443 8 G N 2.553 111.349 108.800 -0.006 0.000 2.393 8 G HA2 0.252 4.212 3.960 -0.000 0.000 0.299 8 G HA3 0.252 4.212 3.960 -0.000 0.000 0.299 8 G C 0.802 175.702 174.900 -0.000 0.000 0.990 8 G CA 0.419 45.517 45.100 -0.004 0.000 1.118 8 G HN 2.224 nan 8.290 nan 0.000 0.513 9 G N -0.196 108.605 108.800 0.002 0.000 2.328 9 G HA2 0.187 4.147 3.960 -0.000 0.000 0.244 9 G HA3 0.187 4.147 3.960 -0.000 0.000 0.244 9 G C 0.258 175.163 174.900 0.009 0.000 1.317 9 G CA 0.130 45.232 45.100 0.002 0.000 1.261 9 G HN 1.005 nan 8.290 nan 0.000 0.648 10 K N 0.237 120.645 120.400 0.013 0.000 3.966 10 K HA -0.271 4.049 4.320 -0.000 0.000 0.269 10 K C 1.830 178.455 176.600 0.042 0.000 0.755 10 K CA 1.159 57.461 56.287 0.025 0.000 0.541 10 K CB -0.178 32.331 32.500 0.015 0.000 1.898 10 K HN 0.821 nan 8.250 nan 0.000 0.433 11 Q N -0.814 119.017 119.800 0.051 0.000 2.576 11 Q HA -0.143 4.197 4.340 -0.000 0.000 0.218 11 Q C 0.379 176.472 176.000 0.155 0.000 0.983 11 Q CA 0.980 56.827 55.803 0.074 0.000 0.920 11 Q CB -0.072 28.700 28.738 0.057 0.000 0.973 11 Q HN 0.383 nan 8.270 nan 0.000 0.528 12 Y N -0.165 120.123 120.300 -0.020 0.000 2.654 12 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 12 Y C -0.261 175.616 175.900 -0.037 0.000 1.122 12 Y CA -1.326 56.762 58.100 -0.021 0.000 1.227 12 Y CB 1.378 39.834 38.460 -0.006 0.000 1.370 12 Y HN -0.187 nan 8.280 nan 0.000 0.528 13 R N 1.442 121.436 120.500 -0.844 0.000 2.272 13 R HA 0.158 4.498 4.340 -0.000 0.000 0.275 13 R C -2.289 173.372 176.300 -1.065 0.000 0.880 13 R CA -0.030 55.600 56.100 -0.783 0.000 0.768 13 R CB -1.480 28.585 30.300 -0.392 0.000 1.563 13 R HN 0.449 nan 8.270 nan 0.000 0.331 14 V N -0.180 118.714 119.914 -1.699 0.000 3.203 14 V HA 0.576 4.696 4.120 -0.000 0.000 0.305 14 V C 0.170 176.281 176.094 0.029 0.000 1.361 14 V CA -0.872 61.033 62.300 -0.659 0.000 1.066 14 V CB 2.756 34.457 31.823 -0.203 0.000 1.085 14 V HN 0.271 nan 8.190 nan 0.000 0.456 15 E N 1.172 121.502 120.200 0.217 0.000 2.989 15 E HA 0.488 4.838 4.350 -0.000 0.000 0.182 15 E C -2.559 174.165 176.600 0.205 0.000 0.730 15 E CA -1.167 55.386 56.400 0.256 0.000 1.204 15 E CB 1.277 31.140 29.700 0.271 0.000 1.863 15 E HN 0.516 nan 8.360 nan 0.000 0.366 16 P HA 0.263 nan 4.420 nan 0.000 0.205 16 P C -0.236 177.121 177.300 0.096 0.000 1.858 16 P CA -0.008 63.159 63.100 0.111 0.000 0.998 16 P CB 0.123 31.868 31.700 0.076 0.000 1.875 17 G N 0.925 109.793 108.800 0.112 0.000 2.557 17 G HA2 0.460 4.420 3.960 -0.000 0.000 0.302 17 G HA3 0.460 4.420 3.960 -0.000 0.000 0.302 17 G C 0.483 175.433 174.900 0.083 0.000 1.311 17 G CA -0.874 44.279 45.100 0.088 0.000 1.030 17 G HN 0.323 nan 8.290 nan 0.000 0.509 18 L N -1.632 119.631 121.223 0.067 0.000 2.928 18 L HA 0.422 4.762 4.340 -0.000 0.000 0.236 18 L C 0.136 177.046 176.870 0.065 0.000 1.290 18 L CA -0.881 53.997 54.840 0.063 0.000 1.099 18 L CB -0.089 42.000 42.059 0.049 0.000 1.437 18 L HN -0.036 nan 8.230 nan 0.000 0.493 19 K N 2.969 123.417 120.400 0.080 0.000 1.795 19 K HA -0.016 4.304 4.320 -0.000 0.000 0.218 19 K C 0.187 176.826 176.600 0.065 0.000 1.170 19 K CA 0.539 56.873 56.287 0.078 0.000 1.405 19 K CB -1.011 31.562 32.500 0.122 0.000 0.908 19 K HN 0.575 nan 8.250 nan 0.000 0.319 20 L N 2.895 124.149 121.223 0.051 0.000 2.825 20 L HA -0.072 4.268 4.340 -0.000 0.000 0.278 20 L C 0.755 177.650 176.870 0.040 0.000 1.125 20 L CA 0.583 55.450 54.840 0.044 0.000 1.023 20 L CB -0.414 41.668 42.059 0.039 0.000 1.377 20 L HN 0.041 nan 8.230 nan 0.000 0.471 21 R N 2.509 123.030 120.500 0.035 0.000 2.621 21 R HA 0.527 4.867 4.340 -0.000 0.000 0.292 21 R C -0.354 175.954 176.300 0.014 0.000 0.969 21 R CA -1.169 54.948 56.100 0.027 0.000 0.887 21 R CB 2.068 32.386 30.300 0.030 0.000 1.180 21 R HN 0.328 nan 8.270 nan 0.000 0.450 22 V N 1.410 121.334 119.914 0.017 0.000 2.998 22 V HA -0.293 3.827 4.120 -0.000 0.000 0.199 22 V C 0.918 177.017 176.094 0.007 0.000 2.236 22 V CA 1.146 63.456 62.300 0.016 0.000 1.937 22 V CB -0.097 31.732 31.823 0.009 0.000 0.940 22 V HN 0.809 nan 8.190 nan 0.000 0.502 23 E N 4.165 124.374 120.200 0.015 0.000 2.257 23 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 23 E C -0.430 176.164 176.600 -0.010 0.000 1.049 23 E CA -0.514 55.889 56.400 0.006 0.000 0.876 23 E CB 0.399 30.108 29.700 0.016 0.000 1.035 23 E HN 0.504 nan 8.360 nan 0.000 0.419 24 K N 5.953 126.338 120.400 -0.026 0.000 2.992 24 K HA 0.184 4.504 4.320 -0.000 0.000 0.178 24 K C -0.403 176.174 176.600 -0.038 0.000 1.122 24 K CA -0.333 55.930 56.287 -0.039 0.000 0.926 24 K CB 0.495 32.952 32.500 -0.070 0.000 1.121 24 K HN 0.659 nan 8.250 nan 0.000 0.610 25 L N 2.208 123.419 121.223 -0.020 0.000 2.511 25 L HA -0.012 4.328 4.340 -0.000 0.000 0.239 25 L C -0.137 176.726 176.870 -0.011 0.000 1.400 25 L CA 0.401 55.234 54.840 -0.012 0.000 1.226 25 L CB -0.298 41.758 42.059 -0.006 0.000 1.475 25 L HN 0.342 nan 8.230 nan 0.000 0.428 26 D N -0.204 120.185 120.400 -0.019 0.000 2.995 26 D HA 0.064 4.704 4.640 -0.000 0.000 0.289 26 D C 1.932 178.232 176.300 -0.000 0.000 1.116 26 D CA 0.738 54.730 54.000 -0.014 0.000 0.994 26 D CB 0.239 41.024 40.800 -0.025 0.000 1.209 26 D HN 0.334 nan 8.370 nan 0.000 0.458 27 A N 0.599 123.418 122.820 -0.001 0.000 2.044 27 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 27 A C 1.746 179.375 177.584 0.075 0.000 1.169 27 A CA 0.481 52.548 52.037 0.050 0.000 0.724 27 A CB -0.317 18.736 19.000 0.088 0.000 0.840 27 A HN 0.051 nan 8.150 nan 0.000 0.463 28 E N 0.030 120.256 120.200 0.044 0.000 2.136 28 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 28 E C -1.018 175.608 176.600 0.043 0.000 1.019 28 E CA 1.601 58.032 56.400 0.051 0.000 0.819 28 E CB -1.102 28.608 29.700 0.017 0.000 0.739 28 E HN 0.420 nan 8.360 nan 0.000 0.458 29 P HA -0.076 nan 4.420 nan 0.000 0.247 29 P C -0.363 176.952 177.300 0.025 0.000 1.215 29 P CA 0.881 63.994 63.100 0.021 0.000 0.752 29 P CB -0.056 31.652 31.700 0.014 0.000 0.927 30 G N -1.783 107.039 108.800 0.038 0.000 2.731 30 G HA2 0.543 4.503 3.960 -0.000 0.000 0.298 30 G HA3 0.543 4.503 3.960 -0.000 0.000 0.298 30 G C 0.104 175.028 174.900 0.040 0.000 1.424 30 G CA -0.031 45.089 45.100 0.033 0.000 1.029 30 G HN 0.076 nan 8.290 nan 0.000 0.518 31 A N 1.115 123.949 122.820 0.023 0.000 3.335 31 A HA 0.305 4.625 4.320 -0.000 0.000 0.166 31 A C 1.473 179.063 177.584 0.011 0.000 0.723 31 A CA 1.191 53.240 52.037 0.019 0.000 1.243 31 A CB -1.073 17.930 19.000 0.006 0.000 0.875 31 A HN 0.964 nan 8.150 nan 0.000 0.508 32 T N 0.768 115.306 114.554 -0.027 0.000 2.972 32 T HA 0.344 4.694 4.350 -0.000 0.000 0.245 32 T C 0.091 174.699 174.700 -0.154 0.000 0.977 32 T CA 0.009 62.048 62.100 -0.101 0.000 1.266 32 T CB -1.281 67.529 68.868 -0.097 0.000 0.985 32 T HN 0.375 nan 8.240 nan 0.000 0.605 33 V N 2.742 122.554 119.914 -0.170 0.000 3.369 33 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 33 V C 0.380 176.242 176.094 -0.387 0.000 1.069 33 V CA -0.906 61.341 62.300 -0.088 0.000 1.042 33 V CB 1.816 33.749 31.823 0.183 0.000 1.192 33 V HN 0.515 nan 8.190 nan 0.000 0.447 34 E N 0.548 120.761 120.200 0.022 0.000 2.222 34 E HA 0.833 5.184 4.350 -0.000 0.000 0.267 34 E C -1.482 175.291 176.600 0.290 0.000 0.884 34 E CA -0.250 56.190 56.400 0.066 0.000 0.764 34 E CB 1.909 31.611 29.700 0.003 0.000 1.169 34 E HN 0.503 nan 8.360 nan 0.000 0.413 35 L N 3.512 124.931 121.223 0.327 0.000 2.672 35 L HA 0.485 4.825 4.340 -0.000 0.000 0.256 35 L C -2.686 174.214 176.870 0.050 0.000 0.946 35 L CA -1.451 53.461 54.840 0.119 0.000 0.889 35 L CB 2.860 44.926 42.059 0.011 0.000 1.441 35 L HN 0.445 nan 8.230 nan 0.000 0.418 36 P HA 0.375 nan 4.420 nan 0.000 0.296 36 P C -1.710 175.561 177.300 -0.049 0.000 1.301 36 P CA -0.521 62.565 63.100 -0.023 0.000 0.862 36 P CB 2.452 34.145 31.700 -0.013 0.000 1.046 37 V N 5.166 125.036 119.914 -0.072 0.000 2.540 37 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 37 V C 0.049 176.101 176.094 -0.070 0.000 1.035 37 V CA -1.300 60.951 62.300 -0.082 0.000 0.873 37 V CB 1.288 33.033 31.823 -0.130 0.000 0.992 37 V HN 0.402 nan 8.190 nan 0.000 0.428 38 L N 5.320 126.516 121.223 -0.045 0.000 2.490 38 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 38 L C 1.142 177.995 176.870 -0.028 0.000 1.201 38 L CA -0.077 54.746 54.840 -0.029 0.000 0.869 38 L CB -0.029 42.020 42.059 -0.016 0.000 1.123 38 L HN 0.602 nan 8.230 nan 0.000 0.484 39 L N 2.717 123.931 121.223 -0.016 0.000 1.932 39 L HA -0.114 4.226 4.340 -0.000 0.000 0.217 39 L C 0.733 177.621 176.870 0.031 0.000 1.077 39 L CA 0.833 55.675 54.840 0.002 0.000 0.765 39 L CB -0.413 41.658 42.059 0.020 0.000 0.888 39 L HN 0.643 nan 8.230 nan 0.000 0.433 40 L N 0.532 121.775 121.223 0.032 0.000 3.181 40 L HA -0.132 4.208 4.340 -0.000 0.000 0.603 40 L C 0.345 177.251 176.870 0.060 0.000 1.006 40 L CA 0.919 55.782 54.840 0.038 0.000 1.280 40 L CB -1.923 40.154 42.059 0.030 0.000 1.439 40 L HN 0.576 nan 8.230 nan 0.000 0.722 41 G N 1.512 110.345 108.800 0.056 0.000 2.580 41 G HA2 0.245 4.205 3.960 -0.000 0.000 0.204 41 G HA3 0.245 4.205 3.960 -0.000 0.000 0.204 41 G C 0.298 175.246 174.900 0.080 0.000 1.107 41 G CA -0.279 44.859 45.100 0.064 0.000 0.881 41 G HN 1.327 nan 8.290 nan 0.000 0.497 42 G N 0.051 108.888 108.800 0.063 0.000 2.351 42 G HA2 0.643 4.603 3.960 -0.000 0.000 0.287 42 G HA3 0.643 4.603 3.960 -0.000 0.000 0.287 42 G C -0.109 174.827 174.900 0.060 0.000 1.159 42 G CA 0.681 45.820 45.100 0.065 0.000 0.929 42 G HN 1.076 nan 8.290 nan 0.000 0.435 43 E N 2.171 122.415 120.200 0.073 0.000 2.745 43 E HA 0.196 4.546 4.350 -0.000 0.000 0.306 43 E C -1.700 174.944 176.600 0.074 0.000 1.090 43 E CA -0.758 55.679 56.400 0.061 0.000 0.893 43 E CB 1.315 31.048 29.700 0.055 0.000 1.205 43 E HN 0.349 nan 8.360 nan 0.000 0.438 44 K N 2.269 122.700 120.400 0.051 0.000 2.571 44 K HA 0.257 4.577 4.320 -0.000 0.000 0.252 44 K C -1.046 175.556 176.600 0.003 0.000 0.956 44 K CA -0.240 56.071 56.287 0.039 0.000 0.822 44 K CB 1.307 33.836 32.500 0.047 0.000 1.286 44 K HN 0.784 nan 8.250 nan 0.000 0.439 45 T N -0.689 113.848 114.554 -0.029 0.000 2.835 45 T HA -0.170 4.180 4.350 -0.000 0.000 0.469 45 T C 0.736 175.422 174.700 -0.023 0.000 0.780 45 T CA 0.847 62.917 62.100 -0.049 0.000 2.422 45 T CB -1.704 67.118 68.868 -0.075 0.000 1.640 45 T HN 0.770 nan 8.240 nan 0.000 0.525 46 V N -1.582 118.325 119.914 -0.011 0.000 0.421 46 V HA -0.288 3.832 4.120 -0.000 0.000 0.092 46 V C 1.209 177.306 176.094 0.005 0.000 2.626 46 V CA 1.253 63.551 62.300 -0.003 0.000 3.755 46 V CB -1.514 30.305 31.823 -0.008 0.000 1.021 46 V HN 1.109 nan 8.190 nan 0.000 1.073 47 V N 1.856 121.775 119.914 0.007 0.000 2.397 47 V HA 0.655 4.775 4.120 -0.000 0.000 0.262 47 V C 0.830 176.937 176.094 0.021 0.000 1.047 47 V CA 0.858 63.166 62.300 0.013 0.000 1.003 47 V CB 0.435 32.266 31.823 0.014 0.000 1.037 47 V HN 0.741 nan 8.190 nan 0.000 0.480 48 G N 2.948 111.760 108.800 0.020 0.000 2.644 48 G HA2 0.657 4.617 3.960 -0.000 0.000 0.300 48 G HA3 0.657 4.617 3.960 -0.000 0.000 0.300 48 G C -0.507 174.407 174.900 0.023 0.000 1.395 48 G CA -0.429 44.686 45.100 0.026 0.000 0.964 48 G HN 0.610 nan 8.290 nan 0.000 0.511 49 T N 5.211 119.781 114.554 0.027 0.000 4.111 49 T HA 0.333 4.683 4.350 -0.000 0.000 0.346 49 T C -2.292 172.425 174.700 0.028 0.000 0.893 49 T CA -0.424 61.690 62.100 0.024 0.000 1.011 49 T CB 2.576 71.456 68.868 0.019 0.000 1.094 49 T HN 0.465 nan 8.240 nan 0.000 0.467 50 P HA -0.160 nan 4.420 nan 0.000 0.295 50 P C 0.910 178.227 177.300 0.029 0.000 1.901 50 P CA 0.088 63.205 63.100 0.028 0.000 1.673 50 P CB 0.509 32.222 31.700 0.021 0.000 0.510 51 V N -1.252 118.677 119.914 0.025 0.000 3.052 51 V HA -0.104 4.016 4.120 -0.000 0.000 0.254 51 V C 2.610 178.714 176.094 0.017 0.000 1.100 51 V CA 0.933 63.246 62.300 0.023 0.000 1.112 51 V CB -0.341 31.495 31.823 0.021 0.000 0.738 51 V HN 0.228 nan 8.190 nan 0.000 0.469 52 V N 0.267 120.189 119.914 0.014 0.000 2.214 52 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 52 V C 2.378 178.479 176.094 0.012 0.000 1.045 52 V CA 2.493 64.799 62.300 0.011 0.000 0.993 52 V CB -0.489 31.340 31.823 0.010 0.000 0.633 52 V HN 0.601 nan 8.190 nan 0.000 0.449 53 E N 0.423 120.631 120.200 0.014 0.000 2.340 53 E HA -0.330 4.020 4.350 -0.000 0.000 0.246 53 E C 2.009 178.619 176.600 0.016 0.000 1.077 53 E CA 2.285 58.694 56.400 0.016 0.000 1.060 53 E CB -1.305 28.407 29.700 0.020 0.000 0.935 53 E HN 0.642 nan 8.360 nan 0.000 0.495 54 G N -0.532 108.280 108.800 0.020 0.000 2.443 54 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 54 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 54 G C 1.454 176.360 174.900 0.009 0.000 1.131 54 G CA 0.771 45.882 45.100 0.017 0.000 0.775 54 G HN 0.428 nan 8.290 nan 0.000 0.547 55 A N 0.107 122.933 122.820 0.010 0.000 2.206 55 A HA 0.364 4.684 4.320 -0.000 0.000 0.211 55 A C 1.883 179.470 177.584 0.005 0.000 1.158 55 A CA 1.461 53.501 52.037 0.006 0.000 0.761 55 A CB 0.147 19.151 19.000 0.007 0.000 0.801 55 A HN 0.232 nan 8.150 nan 0.000 0.473 56 S N -1.603 114.101 115.700 0.006 0.000 2.937 56 S HA 0.448 4.918 4.470 -0.000 0.000 0.252 56 S C 0.232 174.835 174.600 0.006 0.000 1.022 56 S CA 0.234 58.437 58.200 0.005 0.000 1.079 56 S CB 0.398 63.602 63.200 0.006 0.000 1.035 56 S HN 0.227 nan 8.310 nan 0.000 0.594 57 V N -0.621 119.297 119.914 0.006 0.000 6.636 57 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 57 V C 0.036 176.132 176.094 0.004 0.000 1.603 57 V CA -0.821 61.483 62.300 0.006 0.000 0.776 57 V CB -0.206 31.622 31.823 0.009 0.000 1.737 57 V HN 0.075 nan 8.190 nan 0.000 0.377 58 V N 1.023 120.941 119.914 0.006 0.000 3.287 58 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 58 V C 0.423 176.516 176.094 -0.002 0.000 1.103 58 V CA 0.714 63.017 62.300 0.004 0.000 1.159 58 V CB 0.591 32.420 31.823 0.009 0.000 1.036 58 V HN 1.001 nan 8.190 nan 0.000 0.487 59 A N 1.975 124.791 122.820 -0.007 0.000 2.387 59 A HA 0.877 5.197 4.320 -0.000 0.000 0.303 59 A C -0.685 176.883 177.584 -0.026 0.000 1.145 59 A CA -0.635 51.390 52.037 -0.019 0.000 0.801 59 A CB 1.653 20.643 19.000 -0.017 0.000 1.342 59 A HN 0.693 nan 8.150 nan 0.000 0.440 60 E N -0.685 119.484 120.200 -0.053 0.000 2.299 60 E HA 0.754 5.104 4.350 -0.000 0.000 0.265 60 E C -1.265 175.304 176.600 -0.051 0.000 0.911 60 E CA -0.515 55.846 56.400 -0.066 0.000 0.789 60 E CB 2.025 31.638 29.700 -0.146 0.000 1.246 60 E HN 0.459 nan 8.360 nan 0.000 0.427 61 V N 1.486 121.386 119.914 -0.023 0.000 3.216 61 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 61 V C -0.647 175.484 176.094 0.062 0.000 1.286 61 V CA -0.800 61.513 62.300 0.022 0.000 1.048 61 V CB 2.348 34.195 31.823 0.039 0.000 1.081 61 V HN 0.458 nan 8.190 nan 0.000 0.442 62 L N 0.854 122.183 121.223 0.176 0.000 2.230 62 L HA 0.874 5.214 4.340 -0.000 0.000 0.255 62 L C 0.220 177.052 176.870 -0.065 0.000 1.039 62 L CA -0.635 54.320 54.840 0.191 0.000 0.846 62 L CB 2.280 44.588 42.059 0.414 0.000 1.419 62 L HN 0.834 nan 8.230 nan 0.000 0.435 63 G N -0.258 108.381 108.800 -0.268 0.000 2.574 63 G HA2 0.641 4.601 3.960 -0.000 0.000 0.306 63 G HA3 0.641 4.601 3.960 -0.000 0.000 0.306 63 G C -0.988 173.625 174.900 -0.479 0.000 1.334 63 G CA -0.205 44.587 45.100 -0.514 0.000 0.954 63 G HN 0.682 nan 8.290 nan 0.000 0.500 64 H N 0.501 119.574 119.070 0.004 0.000 2.894 64 H HA 0.868 5.424 4.556 -0.000 0.000 0.368 64 H C 0.063 175.395 175.328 0.007 0.000 1.181 64 H CA -0.826 55.226 56.048 0.007 0.000 1.146 64 H CB 2.184 31.949 29.762 0.005 0.000 1.839 64 H HN 0.889 nan 8.280 nan 0.000 0.557 65 G N -0.625 108.253 108.800 0.131 0.000 2.489 65 G HA2 0.382 4.342 3.960 -0.000 0.000 0.305 65 G HA3 0.382 4.342 3.960 -0.000 0.000 0.305 65 G C -0.125 174.811 174.900 0.060 0.000 1.311 65 G CA 0.084 45.229 45.100 0.075 0.000 0.813 65 G HN 0.945 nan 8.290 nan 0.000 0.480 66 R N -2.114 118.410 120.500 0.041 0.000 1.254 66 R HA -0.142 4.198 4.340 -0.000 0.000 0.021 66 R C 1.583 177.900 176.300 0.029 0.000 0.960 66 R CA 2.758 58.877 56.100 0.032 0.000 1.975 66 R CB -1.675 28.644 30.300 0.031 0.000 0.151 66 R HN 2.800 nan 8.270 nan 0.000 0.730 67 G N 1.191 110.010 108.800 0.031 0.000 2.981 67 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.198 67 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.198 67 G C 0.194 175.111 174.900 0.028 0.000 1.806 67 G CA 0.753 45.868 45.100 0.026 0.000 1.374 67 G HN 0.721 nan 8.290 nan 0.000 0.555 68 K N -0.939 119.477 120.400 0.027 0.000 7.194 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.213 68 K C 0.707 177.323 176.600 0.026 0.000 1.581 68 K CA 2.121 58.427 56.287 0.032 0.000 0.854 68 K CB -1.620 30.906 32.500 0.043 0.000 0.565 68 K HN 1.558 nan 8.250 nan 0.000 0.470 69 K N -0.769 119.649 120.400 0.031 0.000 7.949 69 K HA 0.030 4.350 4.320 -0.000 0.000 0.288 69 K C -0.881 175.722 176.600 0.005 0.000 1.562 69 K CA 0.410 56.701 56.287 0.007 0.000 0.942 69 K CB -0.901 31.598 32.500 -0.002 0.000 0.673 69 K HN 0.350 nan 8.250 nan 0.000 0.498 70 I N 3.154 123.719 120.570 -0.009 0.000 2.474 70 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 70 I C 0.780 176.923 176.117 0.044 0.000 1.048 70 I CA -0.136 61.161 61.300 -0.006 0.000 1.383 70 I CB 0.736 38.722 38.000 -0.024 0.000 1.412 70 I HN 0.326 nan 8.210 nan 0.000 0.531 71 L N 7.638 128.917 121.223 0.094 0.000 3.168 71 L HA 0.253 4.593 4.340 -0.000 0.000 0.277 71 L C 0.004 176.926 176.870 0.086 0.000 1.308 71 L CA -0.211 54.685 54.840 0.094 0.000 0.976 71 L CB -0.146 41.986 42.059 0.121 0.000 1.383 71 L HN 0.744 nan 8.230 nan 0.000 0.572 72 V N -1.351 118.598 119.914 0.058 0.000 0.690 72 V HA -0.321 3.799 4.120 -0.000 0.000 0.092 72 V C 0.552 176.662 176.094 0.028 0.000 0.782 72 V CA 0.708 63.025 62.300 0.028 0.000 3.099 72 V CB -1.706 30.126 31.823 0.016 0.000 0.190 72 V HN 0.902 nan 8.190 nan 0.000 0.088 73 S N 1.574 117.260 115.700 -0.022 0.000 4.311 73 S HA -0.141 4.329 4.470 -0.000 0.000 0.626 73 S C -0.393 173.961 174.600 -0.411 0.000 0.957 73 S CA 1.346 59.470 58.200 -0.127 0.000 1.234 73 S CB -0.568 62.699 63.200 0.112 0.000 2.068 73 S HN 1.975 nan 8.310 nan 0.000 0.393 74 K N 3.293 123.218 120.400 -0.792 0.000 2.316 74 K HA 0.873 5.193 4.320 -0.000 0.000 0.234 74 K C -0.721 174.831 176.600 -1.747 0.000 1.054 74 K CA -0.710 55.052 56.287 -0.874 0.000 0.879 74 K CB 0.492 32.801 32.500 -0.318 0.000 1.252 74 K HN 0.523 nan 8.250 nan 0.000 0.471 75 F N -0.488 119.503 119.950 0.068 0.000 2.608 75 F HA 0.454 4.981 4.527 -0.000 0.000 0.309 75 F C -0.450 175.369 175.800 0.032 0.000 1.103 75 F CA -0.847 57.182 58.000 0.049 0.000 0.954 75 F CB 2.610 41.645 39.000 0.059 0.000 1.267 75 F HN 0.209 nan 8.300 nan 0.000 0.444 76 K N 1.649 122.137 120.400 0.148 0.000 2.443 76 K HA 0.814 5.134 4.320 -0.000 0.000 0.252 76 K C -1.227 175.426 176.600 0.088 0.000 0.933 76 K CA -1.056 55.278 56.287 0.079 0.000 0.792 76 K CB 2.692 35.205 32.500 0.022 0.000 1.185 76 K HN 0.693 nan 8.250 nan 0.000 0.425 77 A N 2.662 125.526 122.820 0.072 0.000 2.260 77 A HA 0.309 4.629 4.320 -0.000 0.000 0.308 77 A C -0.186 177.429 177.584 0.053 0.000 1.254 77 A CA -0.292 51.786 52.037 0.068 0.000 0.874 77 A CB 0.417 19.457 19.000 0.067 0.000 1.153 77 A HN 0.431 nan 8.150 nan 0.000 0.527 78 K N 3.862 124.293 120.400 0.051 0.000 2.800 78 K HA 0.291 4.611 4.320 -0.000 0.000 0.185 78 K C -0.897 175.732 176.600 0.050 0.000 1.082 78 K CA -0.358 55.952 56.287 0.038 0.000 0.978 78 K CB 0.080 32.592 32.500 0.021 0.000 1.364 78 K HN 0.430 nan 8.250 nan 0.000 0.592 79 V N 5.217 125.184 119.914 0.087 0.000 2.450 79 V HA -0.094 4.026 4.120 -0.000 0.000 0.281 79 V C 1.931 178.089 176.094 0.107 0.000 1.019 79 V CA 0.114 62.509 62.300 0.157 0.000 1.062 79 V CB 0.614 32.583 31.823 0.244 0.000 0.979 79 V HN 0.645 nan 8.190 nan 0.000 0.477 80 Q N 4.662 124.438 119.800 -0.040 0.000 2.084 80 Q HA -0.327 4.013 4.340 -0.000 0.000 0.215 80 Q C 1.514 177.416 176.000 -0.162 0.000 1.020 80 Q CA 2.642 58.323 55.803 -0.202 0.000 0.887 80 Q CB -0.961 27.503 28.738 -0.455 0.000 0.975 80 Q HN 0.791 nan 8.270 nan 0.000 0.413 81 Y N 0.757 121.059 120.300 0.004 0.000 2.588 81 Y HA -0.212 4.338 4.550 -0.000 0.000 0.279 81 Y C 2.182 178.084 175.900 0.003 0.000 1.171 81 Y CA 1.381 59.483 58.100 0.003 0.000 1.425 81 Y CB -0.398 38.065 38.460 0.004 0.000 0.960 81 Y HN 0.376 nan 8.280 nan 0.000 0.585 82 R N -1.596 118.958 120.500 0.090 0.000 2.109 82 R HA -0.033 4.307 4.340 -0.000 0.000 0.065 82 R C -0.312 176.015 176.300 0.044 0.000 0.638 82 R CA 0.520 56.656 56.100 0.060 0.000 2.173 82 R CB -0.167 30.176 30.300 0.071 0.000 0.848 82 R HN 0.179 nan 8.270 nan 0.000 0.562 83 R N 1.066 121.598 120.500 0.052 0.000 2.766 83 R HA 0.553 4.893 4.340 -0.000 0.000 0.270 83 R C -1.730 174.590 176.300 0.033 0.000 1.035 83 R CA -0.321 55.801 56.100 0.036 0.000 0.911 83 R CB 0.997 31.318 30.300 0.035 0.000 1.243 83 R HN 0.044 nan 8.270 nan 0.000 0.460 84 K N 0.450 120.862 120.400 0.020 0.000 2.551 84 K HA 0.578 4.898 4.320 -0.000 0.000 0.269 84 K C -1.506 175.096 176.600 0.002 0.000 0.949 84 K CA -0.953 55.344 56.287 0.016 0.000 0.849 84 K CB 2.032 34.538 32.500 0.010 0.000 1.411 84 K HN 0.741 nan 8.250 nan 0.000 0.432 85 K N -0.026 120.375 120.400 0.001 0.000 2.562 85 K HA 0.776 5.096 4.320 -0.000 0.000 0.267 85 K C -1.143 175.438 176.600 -0.033 0.000 0.938 85 K CA -1.403 54.866 56.287 -0.029 0.000 0.840 85 K CB 2.318 34.803 32.500 -0.024 0.000 1.390 85 K HN 0.789 nan 8.250 nan 0.000 0.428 86 G N 1.822 110.561 108.800 -0.103 0.000 2.753 86 G HA2 0.485 4.445 3.960 -0.000 0.000 0.295 86 G HA3 0.485 4.445 3.960 -0.000 0.000 0.295 86 G C -1.698 173.101 174.900 -0.168 0.000 1.437 86 G CA -0.319 44.732 45.100 -0.082 0.000 1.094 86 G HN 0.493 nan 8.290 nan 0.000 0.540 87 H N 0.360 119.452 119.070 0.037 0.000 2.812 87 H HA 0.574 5.130 4.556 -0.000 0.000 0.355 87 H C -0.424 174.907 175.328 0.004 0.000 1.207 87 H CA -0.652 55.411 56.048 0.025 0.000 1.217 87 H CB 2.487 32.281 29.762 0.053 0.000 1.874 87 H HN 0.518 nan 8.280 nan 0.000 0.581 88 R N 1.303 121.922 120.500 0.198 0.000 2.346 88 R HA 0.118 4.458 4.340 -0.000 0.000 0.311 88 R C -0.335 176.014 176.300 0.082 0.000 0.983 88 R CA -0.557 55.587 56.100 0.073 0.000 0.880 88 R CB 0.766 31.085 30.300 0.033 0.000 1.100 88 R HN 0.610 nan 8.270 nan 0.000 0.453 89 Q N 5.414 125.310 119.800 0.160 0.000 2.604 89 Q HA -0.043 4.297 4.340 -0.000 0.000 0.307 89 Q C -1.980 174.046 176.000 0.043 0.000 1.208 89 Q CA -0.476 55.509 55.803 0.303 0.000 1.059 89 Q CB 0.408 29.390 28.738 0.406 0.000 1.127 89 Q HN 0.312 nan 8.270 nan 0.000 0.425 90 P HA 0.246 nan 4.420 nan 0.000 0.300 90 P C -1.628 174.927 177.300 -1.242 0.000 1.375 90 P CA -0.312 62.479 63.100 -0.515 0.000 0.864 90 P CB 0.459 31.924 31.700 -0.391 0.000 0.958 91 Y N 0.677 120.993 120.300 0.027 0.000 2.480 91 Y HA 0.642 5.192 4.550 0.000 0.000 0.329 91 Y C 0.440 176.350 175.900 0.016 0.000 1.127 91 Y CA -0.315 57.798 58.100 0.022 0.000 1.037 91 Y CB 2.494 40.972 38.460 0.030 0.000 1.320 91 Y HN 0.431 nan 8.280 nan 0.000 0.446 92 T N 1.492 116.111 114.554 0.108 0.000 2.636 92 T HA 0.576 4.926 4.350 -0.000 0.000 0.298 92 T C -2.408 172.319 174.700 0.046 0.000 1.849 92 T CA -0.686 61.454 62.100 0.066 0.000 0.963 92 T CB 1.473 70.359 68.868 0.030 0.000 1.907 92 T HN 0.856 nan 8.240 nan 0.000 0.496 93 E N 1.042 121.263 120.200 0.035 0.000 2.388 93 E HA 0.550 4.900 4.350 -0.000 0.000 0.282 93 E C -1.634 174.980 176.600 0.023 0.000 1.026 93 E CA -0.979 55.435 56.400 0.023 0.000 0.820 93 E CB 0.646 30.359 29.700 0.022 0.000 1.226 93 E HN 0.568 nan 8.360 nan 0.000 0.432 94 L N 2.953 124.187 121.223 0.018 0.000 2.361 94 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 94 L C -0.309 176.582 176.870 0.034 0.000 1.113 94 L CA -0.573 54.286 54.840 0.031 0.000 0.849 94 L CB 0.030 42.110 42.059 0.034 0.000 1.155 94 L HN 0.458 nan 8.230 nan 0.000 0.452 95 L N 4.106 125.357 121.223 0.047 0.000 2.399 95 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 95 L C -0.069 176.855 176.870 0.089 0.000 1.089 95 L CA -0.987 53.884 54.840 0.052 0.000 0.802 95 L CB 0.889 42.977 42.059 0.048 0.000 1.180 95 L HN 0.394 nan 8.230 nan 0.000 0.454 96 I N -0.739 119.885 120.570 0.089 0.000 2.488 96 I HA 0.488 4.658 4.170 -0.000 0.000 0.299 96 I C -0.647 175.543 176.117 0.122 0.000 0.984 96 I CA -0.907 60.483 61.300 0.150 0.000 1.250 96 I CB 0.853 38.928 38.000 0.124 0.000 1.389 96 I HN 0.347 nan 8.210 nan 0.000 0.488 97 K N 4.272 124.746 120.400 0.122 0.000 2.316 97 K HA 0.419 4.739 4.320 -0.000 0.000 0.267 97 K C -0.827 175.819 176.600 0.077 0.000 1.025 97 K CA -0.366 55.965 56.287 0.072 0.000 0.896 97 K CB 0.878 33.397 32.500 0.032 0.000 1.124 97 K HN 0.568 nan 8.250 nan 0.000 0.451 98 E N 3.339 123.589 120.200 0.084 0.000 2.324 98 E HA 0.144 4.494 4.350 -0.000 0.000 0.271 98 E C -0.247 176.391 176.600 0.063 0.000 1.028 98 E CA 0.074 56.525 56.400 0.085 0.000 0.890 98 E CB 0.572 30.344 29.700 0.121 0.000 1.004 98 E HN 0.430 nan 8.360 nan 0.000 0.431 99 I N 4.214 124.814 120.570 0.049 0.000 2.410 99 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 99 I C 0.682 176.817 176.117 0.030 0.000 1.009 99 I CA -1.231 60.088 61.300 0.033 0.000 1.111 99 I CB 0.874 38.883 38.000 0.015 0.000 1.262 99 I HN 0.337 nan 8.210 nan 0.000 0.443 100 R N 4.005 124.528 120.500 0.038 0.000 3.252 100 R HA 0.311 4.651 4.340 -0.000 0.000 0.282 100 R C 0.543 176.859 176.300 0.025 0.000 0.980 100 R CA 0.285 56.410 56.100 0.042 0.000 1.178 100 R CB -0.539 29.784 30.300 0.038 0.000 1.151 100 R HN 0.953 nan 8.270 nan 0.000 0.506 101 G N 0.000 108.817 108.800 0.028 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 45.111 45.100 0.018 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925