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_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.018 0.000 0.921 2 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 3 V N 1.360 121.265 119.914 -0.016 0.000 1.622 3 V HA -0.437 3.683 4.120 0.000 0.000 0.058 3 V C 1.952 178.042 176.094 -0.006 0.000 1.153 3 V CA 2.414 64.711 62.300 -0.006 0.000 1.954 3 V CB -1.572 30.251 31.823 0.001 0.000 1.657 3 V HN 0.925 nan 8.190 nan 0.000 0.864 4 K N 2.271 122.657 120.400 -0.024 0.000 2.360 4 K HA -0.100 4.220 4.320 0.000 0.000 0.201 4 K C 1.041 177.566 176.600 -0.125 0.000 1.046 4 K CA 1.703 57.972 56.287 -0.030 0.000 0.940 4 K CB -0.551 31.921 32.500 -0.046 0.000 0.748 4 K HN 0.842 nan 8.250 nan 0.000 0.465 5 M N 1.146 120.659 119.600 -0.144 0.000 2.245 5 M HA 0.105 4.585 4.480 0.000 0.000 0.312 5 M C -0.105 176.129 176.300 -0.109 0.000 1.070 5 M CA 0.429 55.589 55.300 -0.232 0.000 1.162 5 M CB -0.272 32.269 32.600 -0.098 0.000 1.448 5 M HN 0.336 nan 8.290 nan 0.000 0.446 6 H N -0.889 118.190 119.070 0.016 0.000 3.001 6 H HA 0.516 5.072 4.556 0.000 0.000 0.266 6 H C 0.209 175.523 175.328 -0.022 0.000 1.532 6 H CA -0.577 55.491 56.048 0.032 0.000 1.187 6 H CB -0.580 29.181 29.762 -0.002 0.000 1.881 6 H HN 0.363 nan 8.280 nan 0.000 0.643 7 V N 0.312 120.308 119.914 0.137 0.000 2.331 7 V HA -0.312 3.808 4.120 0.000 0.000 0.216 7 V C 0.991 177.100 176.094 0.025 0.000 0.919 7 V CA 2.603 64.916 62.300 0.021 0.000 1.020 7 V CB -1.273 30.504 31.823 -0.077 0.000 0.685 7 V HN 1.006 nan 8.190 nan 0.000 0.524 8 K N 1.463 121.833 120.400 -0.050 0.000 2.526 8 K HA 0.523 4.843 4.320 0.000 0.000 0.256 8 K C -0.040 176.557 176.600 -0.005 0.000 1.035 8 K CA -0.661 55.612 56.287 -0.023 0.000 1.011 8 K CB 0.535 33.010 32.500 -0.042 0.000 1.343 8 K HN 0.646 nan 8.250 nan 0.000 0.510 9 K N -1.383 119.014 120.400 -0.006 0.000 3.224 9 K HA 0.455 4.775 4.320 0.000 0.000 0.302 9 K C -0.000 176.590 176.600 -0.016 0.000 0.977 9 K CA -0.802 55.488 56.287 0.004 0.000 1.343 9 K CB -0.353 32.153 32.500 0.009 0.000 3.431 9 K HN 0.512 nan 8.250 nan 0.000 1.096 10 G N 1.629 110.421 108.800 -0.013 0.000 2.607 10 G HA2 0.497 4.457 3.960 0.000 0.000 0.332 10 G HA3 0.497 4.457 3.960 0.000 0.000 0.332 10 G C -1.259 173.631 174.900 -0.017 0.000 1.046 10 G CA -0.019 45.070 45.100 -0.019 0.000 1.099 10 G HN 0.663 nan 8.290 nan 0.000 0.451 11 D N -0.287 120.101 120.400 -0.020 0.000 3.805 11 D HA 0.222 4.862 4.640 0.000 0.000 0.358 11 D C -0.441 175.848 176.300 -0.018 0.000 1.539 11 D CA -0.468 53.523 54.000 -0.016 0.000 0.948 11 D CB 0.003 40.795 40.800 -0.012 0.000 1.486 11 D HN 0.124 nan 8.370 nan 0.000 0.594 12 T N -0.101 114.444 114.554 -0.014 0.000 2.856 12 T HA 0.654 5.004 4.350 0.000 0.000 0.292 12 T C -0.525 174.166 174.700 -0.015 0.000 0.980 12 T CA -0.349 61.744 62.100 -0.013 0.000 1.091 12 T CB 0.988 69.852 68.868 -0.008 0.000 0.936 12 T HN 0.402 nan 8.240 nan 0.000 0.503 13 V N 3.295 123.199 119.914 -0.016 0.000 3.048 13 V HA 0.452 4.572 4.120 0.000 0.000 0.303 13 V C -0.630 175.458 176.094 -0.011 0.000 1.214 13 V CA -1.044 61.245 62.300 -0.018 0.000 0.984 13 V CB 2.407 34.210 31.823 -0.032 0.000 1.054 13 V HN 0.822 nan 8.190 nan 0.000 0.430 14 L N 3.262 124.482 121.223 -0.005 0.000 2.360 14 L HA 0.773 5.113 4.340 0.000 0.000 0.271 14 L C -0.864 176.011 176.870 0.008 0.000 1.057 14 L CA -0.398 54.445 54.840 0.005 0.000 0.803 14 L CB 1.786 43.850 42.059 0.008 0.000 1.207 14 L HN 0.495 nan 8.230 nan 0.000 0.445 15 V N 4.670 124.596 119.914 0.021 0.000 2.313 15 V HA 0.399 4.519 4.120 0.000 0.000 0.278 15 V C 0.635 176.755 176.094 0.044 0.000 1.017 15 V CA -0.150 62.169 62.300 0.033 0.000 0.823 15 V CB 1.057 32.909 31.823 0.048 0.000 1.010 15 V HN 0.888 nan 8.190 nan 0.000 0.443 16 A N 3.596 126.439 122.820 0.039 0.000 2.640 16 A HA 0.386 4.706 4.320 0.000 0.000 0.282 16 A C 1.493 179.104 177.584 0.045 0.000 1.357 16 A CA 0.391 52.450 52.037 0.038 0.000 0.946 16 A CB -0.187 18.830 19.000 0.029 0.000 1.065 16 A HN 0.838 nan 8.150 nan 0.000 0.541 17 S N -0.496 115.241 115.700 0.062 0.000 2.163 17 S HA 0.464 4.934 4.470 0.000 0.000 0.151 17 S C 1.352 175.988 174.600 0.059 0.000 1.382 17 S CA 0.832 59.074 58.200 0.069 0.000 2.383 17 S CB -0.563 62.696 63.200 0.099 0.000 0.325 17 S HN 0.718 nan 8.310 nan 0.000 0.349 18 G N 0.111 108.958 108.800 0.078 0.000 2.467 18 G HA2 0.256 4.216 3.960 0.000 0.000 0.178 18 G HA3 0.256 4.216 3.960 0.000 0.000 0.178 18 G C 0.991 175.902 174.900 0.018 0.000 1.461 18 G CA -0.226 44.900 45.100 0.044 0.000 0.675 18 G HN 0.471 nan 8.290 nan 0.000 0.659 19 K N -0.403 120.012 120.400 0.025 0.000 2.360 19 K HA 0.025 4.345 4.320 0.000 0.000 0.201 19 K C 0.147 176.487 176.600 -0.434 0.000 1.046 19 K CA 0.933 57.113 56.287 -0.180 0.000 0.945 19 K CB -0.075 32.321 32.500 -0.173 0.000 0.750 19 K HN 0.442 nan 8.250 nan 0.000 0.464 20 Y N 1.134 121.437 120.300 0.006 0.000 2.666 20 Y HA 0.121 4.671 4.550 0.000 0.000 0.264 20 Y C -0.366 175.537 175.900 0.004 0.000 1.054 20 Y CA -1.122 56.981 58.100 0.005 0.000 1.121 20 Y CB 0.065 38.528 38.460 0.005 0.000 1.190 20 Y HN -0.107 nan 8.280 nan 0.000 0.587 21 K N -0.722 119.726 120.400 0.079 0.000 2.440 21 K HA 0.389 4.709 4.320 0.000 0.000 0.270 21 K C 1.362 177.992 176.600 0.049 0.000 0.980 21 K CA 0.743 57.064 56.287 0.056 0.000 0.953 21 K CB 0.423 32.937 32.500 0.024 0.000 0.925 21 K HN 0.397 nan 8.250 nan 0.000 0.497 22 G N 1.138 109.962 108.800 0.041 0.000 2.562 22 G HA2 -0.369 3.591 3.960 0.000 0.000 0.241 22 G HA3 -0.369 3.591 3.960 0.000 0.000 0.241 22 G C 0.272 175.195 174.900 0.039 0.000 1.120 22 G CA 0.514 45.633 45.100 0.032 0.000 0.673 22 G HN 0.714 nan 8.290 nan 0.000 0.519 23 R N 0.043 120.579 120.500 0.060 0.000 2.802 23 R HA 0.358 4.698 4.340 0.000 0.000 0.264 23 R C -0.125 176.200 176.300 0.041 0.000 0.996 23 R CA 0.861 56.999 56.100 0.063 0.000 1.123 23 R CB 0.494 30.861 30.300 0.112 0.000 0.996 23 R HN 0.279 nan 8.270 nan 0.000 0.444 24 V N -0.176 119.756 119.914 0.030 0.000 2.925 24 V HA 0.769 4.889 4.120 0.000 0.000 0.311 24 V C 0.206 176.304 176.094 0.008 0.000 1.104 24 V CA -0.549 61.760 62.300 0.015 0.000 0.954 24 V CB 2.252 34.083 31.823 0.012 0.000 1.022 24 V HN 1.043 nan 8.190 nan 0.000 0.427 25 G N 2.038 110.836 108.800 -0.003 0.000 2.387 25 G HA2 0.426 4.386 3.960 0.000 0.000 0.294 25 G HA3 0.426 4.386 3.960 0.000 0.000 0.294 25 G C -1.791 173.099 174.900 -0.017 0.000 1.509 25 G CA -0.885 44.209 45.100 -0.010 0.000 0.806 25 G HN 0.663 nan 8.290 nan 0.000 0.546 26 K N 0.499 120.888 120.400 -0.018 0.000 2.339 26 K HA 0.437 4.757 4.320 0.000 0.000 0.286 26 K C 0.723 177.305 176.600 -0.030 0.000 1.050 26 K CA -0.499 55.775 56.287 -0.022 0.000 0.956 26 K CB 0.876 33.366 32.500 -0.017 0.000 0.990 26 K HN 0.681 nan 8.250 nan 0.000 0.475 27 V N 3.182 123.075 119.914 -0.035 0.000 2.397 27 V HA 0.088 4.208 4.120 0.000 0.000 0.262 27 V C 0.929 176.999 176.094 -0.040 0.000 1.047 27 V CA -0.193 62.080 62.300 -0.045 0.000 1.003 27 V CB 0.256 32.045 31.823 -0.056 0.000 1.037 27 V HN 0.898 nan 8.190 nan 0.000 0.480 28 K N 2.142 122.518 120.400 -0.040 0.000 2.432 28 K HA 0.203 4.523 4.320 0.000 0.000 0.196 28 K C 0.459 177.038 176.600 -0.034 0.000 1.038 28 K CA 0.591 56.858 56.287 -0.034 0.000 0.986 28 K CB 0.368 32.848 32.500 -0.033 0.000 0.782 28 K HN 0.674 nan 8.250 nan 0.000 0.485 29 E N 0.036 120.212 120.200 -0.041 0.000 2.375 29 E HA 0.311 4.661 4.350 0.000 0.000 0.280 29 E C -2.097 174.476 176.600 -0.045 0.000 0.972 29 E CA -0.867 55.511 56.400 -0.038 0.000 0.782 29 E CB 2.399 32.077 29.700 -0.037 0.000 1.229 29 E HN -0.037 nan 8.360 nan 0.000 0.439 30 V N 4.448 124.341 119.914 -0.034 0.000 2.509 30 V HA 0.333 4.453 4.120 0.000 0.000 0.289 30 V C -0.660 175.428 176.094 -0.010 0.000 1.026 30 V CA -0.711 61.572 62.300 -0.029 0.000 0.872 30 V CB 0.971 32.795 31.823 0.002 0.000 1.017 30 V HN 0.627 nan 8.190 nan 0.000 0.436 31 L N 4.530 125.743 121.223 -0.017 0.000 2.259 31 L HA 0.600 4.940 4.340 0.000 0.000 0.288 31 L C -1.484 175.395 176.870 0.016 0.000 1.051 31 L CA -1.481 53.356 54.840 -0.006 0.000 0.824 31 L CB 1.119 43.172 42.059 -0.010 0.000 1.206 31 L HN 0.285 nan 8.230 nan 0.000 0.429 32 P HA -0.077 nan 4.420 nan 0.000 0.222 32 P C 1.028 178.358 177.300 0.049 0.000 1.153 32 P CA 1.063 64.161 63.100 -0.003 0.000 0.798 32 P CB 0.389 32.015 31.700 -0.122 0.000 0.796 33 K N 0.697 121.116 120.400 0.031 0.000 2.032 33 K HA -0.115 4.205 4.320 0.000 0.000 0.209 33 K C 1.967 178.612 176.600 0.074 0.000 1.048 33 K CA 1.465 57.777 56.287 0.042 0.000 0.927 33 K CB -0.180 32.333 32.500 0.022 0.000 0.712 33 K HN 0.196 nan 8.250 nan 0.000 0.441 34 K N -0.502 119.941 120.400 0.072 0.000 2.404 34 K HA -0.005 4.315 4.320 0.000 0.000 0.194 34 K C -0.509 176.182 176.600 0.151 0.000 1.023 34 K CA -0.119 56.222 56.287 0.090 0.000 1.094 34 K CB 0.167 32.701 32.500 0.057 0.000 0.841 34 K HN 0.121 nan 8.250 nan 0.000 0.523 35 Y N 0.356 120.654 120.300 -0.004 0.000 3.078 35 Y HA -0.379 4.171 4.550 -0.000 0.000 0.202 35 Y C -0.653 175.129 175.900 -0.198 0.000 1.322 35 Y CA 0.250 58.323 58.100 -0.046 0.000 1.118 35 Y CB -1.237 37.168 38.460 -0.091 0.000 1.343 35 Y HN 0.195 nan 8.280 nan 0.000 0.499 36 A N 0.319 123.049 122.820 -0.150 0.000 2.515 36 A HA 0.926 5.246 4.320 0.000 0.000 0.296 36 A C -0.725 176.761 177.584 -0.163 0.000 1.094 36 A CA -0.229 51.712 52.037 -0.160 0.000 0.718 36 A CB 1.693 20.668 19.000 -0.041 0.000 1.307 36 A HN 1.208 nan 8.150 nan 0.000 0.408 37 V N -1.130 118.692 119.914 -0.154 0.000 2.876 37 V HA 0.765 4.885 4.120 0.000 0.000 0.312 37 V C -0.738 175.300 176.094 -0.094 0.000 1.085 37 V CA -0.738 61.481 62.300 -0.135 0.000 0.945 37 V CB 1.569 33.283 31.823 -0.180 0.000 1.017 37 V HN 0.732 nan 8.190 nan 0.000 0.428 38 I N 3.655 124.178 120.570 -0.078 0.000 2.321 38 I HA 0.536 4.706 4.170 0.000 0.000 0.291 38 I C 0.376 176.449 176.117 -0.073 0.000 0.998 38 I CA -0.373 60.883 61.300 -0.073 0.000 1.227 38 I CB 1.515 39.479 38.000 -0.060 0.000 1.368 38 I HN 0.598 nan 8.210 nan 0.000 0.466 39 V N 5.144 125.007 119.914 -0.084 0.000 5.543 39 V HA 0.365 4.485 4.120 0.000 0.000 0.165 39 V C 0.679 176.725 176.094 -0.080 0.000 1.117 39 V CA -0.151 62.103 62.300 -0.077 0.000 1.362 39 V CB 0.297 32.074 31.823 -0.078 0.000 2.295 39 V HN 0.688 nan 8.190 nan 0.000 0.331 40 E N -0.284 119.857 120.200 -0.098 0.000 2.703 40 E HA 0.235 4.585 4.350 0.000 0.000 0.214 40 E C 1.012 177.514 176.600 -0.163 0.000 0.944 40 E CA 0.699 57.042 56.400 -0.095 0.000 1.299 40 E CB 0.718 30.390 29.700 -0.047 0.000 1.189 40 E HN 0.572 nan 8.360 nan 0.000 0.597 41 G N 1.385 110.026 108.800 -0.264 0.000 2.622 41 G HA2 -0.052 3.908 3.960 0.000 0.000 0.206 41 G HA3 -0.052 3.908 3.960 0.000 0.000 0.206 41 G C 0.540 174.699 174.900 -1.235 0.000 1.458 41 G CA 0.069 44.805 45.100 -0.607 0.000 0.919 41 G HN 0.053 nan 8.290 nan 0.000 0.508 42 V N 2.648 121.878 119.914 -1.140 0.000 2.500 42 V HA 0.045 4.165 4.120 0.000 0.000 0.267 42 V C -0.658 175.220 176.094 -0.360 0.000 0.977 42 V CA 0.303 62.127 62.300 -0.793 0.000 1.151 42 V CB -0.991 30.671 31.823 -0.269 0.000 1.013 42 V HN 0.368 nan 8.190 nan 0.000 0.467 43 N N 5.620 124.176 118.700 -0.240 0.000 2.573 43 N HA 0.496 5.236 4.740 0.000 0.000 0.262 43 N C -0.796 174.730 175.510 0.027 0.000 1.029 43 N CA -0.522 52.484 53.050 -0.074 0.000 0.882 43 N CB 1.831 40.285 38.487 -0.054 0.000 1.204 43 N HN 0.307 nan 8.380 nan 0.000 0.519 44 I N 0.833 121.413 120.570 0.018 0.000 2.607 44 I HA 0.394 4.564 4.170 0.000 0.000 0.305 44 I C 0.491 176.620 176.117 0.020 0.000 0.995 44 I CA -1.105 60.219 61.300 0.040 0.000 1.148 44 I CB 1.585 39.605 38.000 0.034 0.000 1.323 44 I HN 0.021 nan 8.210 nan 0.000 0.461 45 V N 4.383 124.317 119.914 0.033 0.000 2.389 45 V HA 0.164 4.284 4.120 0.000 0.000 0.264 45 V C 0.569 176.608 176.094 -0.091 0.000 1.049 45 V CA -0.664 61.649 62.300 0.022 0.000 0.932 45 V CB 0.296 32.193 31.823 0.123 0.000 1.011 45 V HN 0.636 nan 8.190 nan 0.000 0.475 46 K N 4.648 124.951 120.400 -0.162 0.000 2.258 46 K HA 0.295 4.615 4.320 0.000 0.000 0.284 46 K C 0.823 177.054 176.600 -0.615 0.000 1.051 46 K CA -0.494 55.634 56.287 -0.265 0.000 0.923 46 K CB 0.804 33.200 32.500 -0.173 0.000 1.046 46 K HN 0.601 nan 8.250 nan 0.000 0.474 47 K N 2.338 122.297 120.400 -0.735 0.000 2.243 47 K HA 0.039 4.359 4.320 0.000 0.000 0.201 47 K C 0.630 176.830 176.600 -0.667 0.000 1.051 47 K CA 0.267 55.755 56.287 -1.333 0.000 0.970 47 K CB 0.040 32.174 32.500 -0.611 0.000 0.755 47 K HN 0.615 nan 8.250 nan 0.000 0.465 48 A N 1.604 124.220 122.820 -0.339 0.000 2.603 48 A HA -0.013 4.307 4.320 0.000 0.000 0.235 48 A C 1.542 179.068 177.584 -0.096 0.000 1.035 48 A CA -0.107 51.837 52.037 -0.156 0.000 0.755 48 A CB 0.110 19.044 19.000 -0.109 0.000 0.954 48 A HN 0.011 nan 8.150 nan 0.000 0.511 49 V N 2.357 122.259 119.914 -0.020 0.000 2.223 49 V HA -0.020 4.100 4.120 0.000 0.000 0.244 49 V C 1.219 177.320 176.094 0.011 0.000 1.045 49 V CA 2.423 64.737 62.300 0.024 0.000 1.000 49 V CB -0.903 30.943 31.823 0.039 0.000 0.635 49 V HN 1.115 nan 8.190 nan 0.000 0.445 50 R N -3.051 117.451 120.500 0.004 0.000 3.112 50 R HA 0.240 4.580 4.340 0.000 0.000 0.271 50 R C -0.279 176.022 176.300 0.002 0.000 1.008 50 R CA 0.317 56.418 56.100 0.002 0.000 0.903 50 R CB 0.752 31.064 30.300 0.021 0.000 1.267 50 R HN -0.194 nan 8.270 nan 0.000 0.514 51 V N 1.015 120.928 119.914 -0.003 0.000 2.488 51 V HA 0.193 4.313 4.120 0.000 0.000 0.246 51 V C 0.224 176.324 176.094 0.009 0.000 1.046 51 V CA 1.852 64.152 62.300 -0.001 0.000 1.053 51 V CB 0.040 31.859 31.823 -0.007 0.000 0.679 51 V HN 0.727 nan 8.190 nan 0.000 0.458 52 S N -0.078 115.632 115.700 0.016 0.000 2.457 52 S HA 0.492 4.962 4.470 0.000 0.000 0.289 52 S C -1.581 173.047 174.600 0.046 0.000 1.163 52 S CA -1.161 57.057 58.200 0.029 0.000 1.078 52 S CB 1.065 64.285 63.200 0.032 0.000 0.987 52 S HN 0.254 nan 8.310 nan 0.000 0.482 53 P HA -0.068 nan 4.420 nan 0.000 0.218 53 P C 0.355 177.691 177.300 0.061 0.000 1.148 53 P CA 0.875 64.001 63.100 0.042 0.000 0.822 53 P CB 0.117 31.834 31.700 0.028 0.000 0.784 54 K N -0.398 120.052 120.400 0.084 0.000 2.414 54 K HA -0.034 4.286 4.320 0.000 0.000 0.272 54 K C -0.583 176.162 176.600 0.241 0.000 0.993 54 K CA -0.141 56.220 56.287 0.124 0.000 0.964 54 K CB -0.346 32.258 32.500 0.174 0.000 0.925 54 K HN -0.034 nan 8.250 nan 0.000 0.487 55 Y N 0.656 120.959 120.300 0.005 0.000 2.852 55 Y HA -0.191 4.359 4.550 -0.000 0.000 0.103 55 Y C -1.906 173.999 175.900 0.008 0.000 1.903 55 Y CA -0.260 57.844 58.100 0.006 0.000 1.090 55 Y CB -1.184 37.279 38.460 0.006 0.000 1.730 55 Y HN 0.781 nan 8.280 nan 0.000 0.315 56 P HA -0.207 nan 4.420 nan 0.000 0.214 56 P C 0.292 177.640 177.300 0.080 0.000 1.169 56 P CA 1.638 64.776 63.100 0.063 0.000 0.908 56 P CB 0.223 31.941 31.700 0.030 0.000 0.791 57 Q N -0.569 119.285 119.800 0.090 0.000 2.295 57 Q HA 0.302 4.642 4.340 0.000 0.000 0.259 57 Q C 1.201 177.256 176.000 0.093 0.000 0.976 57 Q CA 0.475 56.329 55.803 0.085 0.000 0.923 57 Q CB 1.050 29.832 28.738 0.075 0.000 1.185 57 Q HN 0.205 nan 8.270 nan 0.000 0.410 58 G N 1.192 110.034 108.800 0.071 0.000 2.828 58 G HA2 0.417 4.377 3.960 0.000 0.000 0.201 58 G HA3 0.417 4.377 3.960 0.000 0.000 0.201 58 G C 0.301 175.222 174.900 0.036 0.000 1.102 58 G CA 0.336 45.463 45.100 0.045 0.000 0.815 58 G HN 0.817 nan 8.290 nan 0.000 0.590 59 G N -1.020 107.814 108.800 0.056 0.000 2.542 59 G HA2 0.065 4.025 3.960 0.000 0.000 0.391 59 G HA3 0.065 4.025 3.960 0.000 0.000 0.391 59 G C -0.566 174.386 174.900 0.086 0.000 1.551 59 G CA -0.620 44.525 45.100 0.075 0.000 0.946 59 G HN 0.311 nan 8.290 nan 0.000 0.662 60 F N 3.669 123.624 119.950 0.009 0.000 2.697 60 F HA 0.302 4.829 4.527 -0.000 0.000 0.297 60 F C 1.881 177.686 175.800 0.007 0.000 1.203 60 F CA -0.355 57.651 58.000 0.009 0.000 1.421 60 F CB -0.172 38.834 39.000 0.010 0.000 1.033 60 F HN 0.584 nan 8.300 nan 0.000 0.512 61 I N -0.103 120.528 120.570 0.103 0.000 2.775 61 I HA -0.004 4.166 4.170 0.000 0.000 0.290 61 I C 0.566 176.708 176.117 0.042 0.000 1.203 61 I CA -0.072 61.272 61.300 0.074 0.000 1.433 61 I CB 0.642 38.661 38.000 0.033 0.000 1.354 61 I HN 0.349 nan 8.210 nan 0.000 0.579 62 E N 5.392 125.629 120.200 0.062 0.000 2.354 62 E HA 0.141 4.491 4.350 0.000 0.000 0.260 62 E C -0.156 176.454 176.600 0.017 0.000 1.405 62 E CA -0.813 55.614 56.400 0.045 0.000 1.728 62 E CB -0.133 29.611 29.700 0.074 0.000 1.471 62 E HN 0.764 nan 8.360 nan 0.000 0.441 63 K N 0.545 120.945 120.400 -0.001 0.000 2.188 63 K HA 0.044 4.364 4.320 0.000 0.000 0.246 63 K C -0.391 176.190 176.600 -0.031 0.000 1.026 63 K CA -0.408 55.870 56.287 -0.015 0.000 0.871 63 K CB 0.440 32.927 32.500 -0.022 0.000 1.042 63 K HN -0.112 nan 8.250 nan 0.000 0.509 64 E N 0.125 120.299 120.200 -0.044 0.000 2.366 64 E HA 0.161 4.511 4.350 0.000 0.000 0.266 64 E C -0.742 175.820 176.600 -0.064 0.000 1.015 64 E CA 0.171 56.530 56.400 -0.068 0.000 0.906 64 E CB 1.004 30.662 29.700 -0.071 0.000 0.979 64 E HN 0.595 nan 8.360 nan 0.000 0.443 65 A N 5.145 127.918 122.820 -0.078 0.000 2.301 65 A HA 0.535 4.855 4.320 0.000 0.000 0.312 65 A C -2.233 175.312 177.584 -0.064 0.000 1.182 65 A CA -1.704 50.298 52.037 -0.059 0.000 0.826 65 A CB 0.375 19.348 19.000 -0.045 0.000 1.134 65 A HN 0.411 nan 8.150 nan 0.000 0.501 66 P HA 0.273 nan 4.420 nan 0.000 0.270 66 P C -0.898 176.385 177.300 -0.028 0.000 1.221 66 P CA 0.060 63.137 63.100 -0.038 0.000 0.788 66 P CB 0.331 32.020 31.700 -0.019 0.000 0.904 67 L N 0.807 122.014 121.223 -0.027 0.000 2.493 67 L HA 0.301 4.641 4.340 0.000 0.000 0.265 67 L C -0.663 176.221 176.870 0.024 0.000 0.954 67 L CA -0.687 54.155 54.840 0.002 0.000 0.844 67 L CB 1.323 43.362 42.059 -0.033 0.000 1.302 67 L HN 0.428 nan 8.230 nan 0.000 0.405 68 H N 3.861 122.934 119.070 0.005 0.000 3.107 68 H HA 0.079 4.635 4.556 -0.000 0.000 0.301 68 H C 0.829 176.159 175.328 0.005 0.000 0.981 68 H CA 0.867 56.941 56.048 0.044 0.000 1.443 68 H CB 1.339 31.146 29.762 0.075 0.000 1.479 68 H HN 0.862 nan 8.280 nan 0.000 0.564 69 A N 3.929 126.531 122.820 -0.363 0.000 2.259 69 A HA -0.120 4.200 4.320 0.000 0.000 0.212 69 A C 2.254 179.753 177.584 -0.142 0.000 1.178 69 A CA 1.291 53.076 52.037 -0.420 0.000 0.734 69 A CB -0.233 18.139 19.000 -1.048 0.000 0.774 69 A HN 0.665 nan 8.150 nan 0.000 0.481 70 S N -0.865 114.951 115.700 0.193 0.000 2.483 70 S HA 0.040 4.510 4.470 0.000 0.000 0.221 70 S C 1.683 176.381 174.600 0.163 0.000 1.030 70 S CA 0.683 59.052 58.200 0.282 0.000 0.925 70 S CB -0.138 63.356 63.200 0.491 0.000 0.795 70 S HN 0.606 nan 8.310 nan 0.000 0.511 71 K N 1.335 121.829 120.400 0.156 0.000 2.418 71 K HA 0.105 4.425 4.320 0.000 0.000 0.195 71 K C 0.420 177.046 176.600 0.045 0.000 1.035 71 K CA 0.404 56.743 56.287 0.087 0.000 1.003 71 K CB 0.351 32.903 32.500 0.087 0.000 0.793 71 K HN 0.454 nan 8.250 nan 0.000 0.494 72 V N -0.431 119.493 119.914 0.017 0.000 2.472 72 V HA 0.448 4.568 4.120 0.000 0.000 0.290 72 V C -0.526 175.558 176.094 -0.017 0.000 1.037 72 V CA -1.020 61.272 62.300 -0.013 0.000 0.908 72 V CB 1.384 33.178 31.823 -0.049 0.000 0.985 72 V HN 0.040 nan 8.190 nan 0.000 0.454 73 R N 4.910 125.404 120.500 -0.009 0.000 2.670 73 R HA 0.599 4.939 4.340 0.000 0.000 0.289 73 R C -2.732 173.561 176.300 -0.011 0.000 0.965 73 R CA -1.940 54.155 56.100 -0.007 0.000 0.899 73 R CB 2.658 32.962 30.300 0.006 0.000 1.173 73 R HN 0.591 nan 8.270 nan 0.000 0.456 74 P HA 0.224 nan 4.420 nan 0.000 0.274 74 P C -0.611 176.687 177.300 -0.003 0.000 1.260 74 P CA -0.116 62.978 63.100 -0.010 0.000 0.793 74 P CB 1.230 32.925 31.700 -0.008 0.000 1.048 75 I N -2.056 118.512 120.570 -0.002 0.000 2.947 75 I HA 0.438 4.608 4.170 0.000 0.000 0.301 75 I C -1.454 174.663 176.117 0.001 0.000 1.453 75 I CA -0.525 60.775 61.300 0.000 0.000 0.984 75 I CB 1.759 39.759 38.000 0.000 0.000 1.333 75 I HN 0.449 nan 8.210 nan 0.000 0.475 76 C N 3.686 122.988 119.300 0.002 0.000 3.258 76 C HA 0.492 4.952 4.460 0.000 0.000 0.376 76 C C -1.620 173.372 174.990 0.002 0.000 1.869 76 C CA -0.510 58.510 59.018 0.002 0.000 1.189 76 C CB 1.521 29.263 27.740 0.003 0.000 2.230 76 C HN 0.724 nan 8.230 nan 0.000 0.432 77 P HA -0.129 nan 4.420 nan 0.000 0.222 77 P C -0.158 177.144 177.300 0.003 0.000 1.157 77 P CA 2.022 65.123 63.100 0.002 0.000 0.905 77 P CB -0.134 31.567 31.700 0.002 0.000 0.792 78 A N -0.950 121.872 122.820 0.003 0.000 2.327 78 A HA 0.357 4.677 4.320 0.000 0.000 0.283 78 A C 0.476 178.063 177.584 0.004 0.000 1.127 78 A CA -0.482 51.557 52.037 0.004 0.000 0.810 78 A CB -0.159 18.844 19.000 0.004 0.000 1.066 78 A HN 0.417 nan 8.150 nan 0.000 0.492 79 C N 1.204 120.506 119.300 0.005 0.000 2.632 79 C HA 0.652 5.112 4.460 0.000 0.000 0.415 79 C C 1.036 176.029 174.990 0.006 0.000 1.332 79 C CA -0.352 58.669 59.018 0.005 0.000 1.874 79 C CB -0.993 26.751 27.740 0.006 0.000 2.596 79 C HN 2.465 nan 8.230 nan 0.000 0.590 80 G N 3.575 112.378 108.800 0.006 0.000 2.666 80 G HA2 -0.090 3.870 3.960 0.000 0.000 0.185 80 G HA3 -0.090 3.870 3.960 0.000 0.000 0.185 80 G C -0.747 174.157 174.900 0.007 0.000 0.483 80 G CA -0.165 44.939 45.100 0.007 0.000 0.902 80 G HN 1.064 nan 8.290 nan 0.000 0.380 81 K N 3.372 123.776 120.400 0.007 0.000 2.502 81 K HA 0.480 4.800 4.320 0.000 0.000 0.257 81 K C -2.429 174.177 176.600 0.010 0.000 0.938 81 K CA -1.922 54.370 56.287 0.008 0.000 0.819 81 K CB 2.814 35.319 32.500 0.007 0.000 1.333 81 K HN 0.276 nan 8.250 nan 0.000 0.434 82 P HA 0.098 nan 4.420 nan 0.000 0.272 82 P C -0.801 176.508 177.300 0.015 0.000 1.254 82 P CA -0.290 62.819 63.100 0.015 0.000 0.795 82 P CB 0.461 32.170 31.700 0.016 0.000 1.022 83 T N 1.079 115.644 114.554 0.018 0.000 2.934 83 T HA 0.354 4.704 4.350 0.000 0.000 0.328 83 T C -0.002 174.710 174.700 0.019 0.000 1.068 83 T CA -0.561 61.550 62.100 0.018 0.000 1.018 83 T CB 0.336 69.216 68.868 0.020 0.000 1.009 83 T HN 0.208 nan 8.240 nan 0.000 0.471 84 R N 1.254 121.764 120.500 0.017 0.000 2.546 84 R HA 0.767 5.107 4.340 0.000 0.000 0.266 84 R C -0.135 176.176 176.300 0.017 0.000 1.086 84 R CA -0.902 55.208 56.100 0.017 0.000 1.160 84 R CB 0.853 31.162 30.300 0.015 0.000 1.138 84 R HN 0.465 nan 8.270 nan 0.000 0.567 85 V N -1.532 118.393 119.914 0.017 0.000 2.709 85 V HA 0.627 4.747 4.120 0.000 0.000 0.308 85 V C -0.735 175.370 176.094 0.018 0.000 1.062 85 V CA -1.039 61.272 62.300 0.018 0.000 0.901 85 V CB 1.819 33.652 31.823 0.018 0.000 1.003 85 V HN 0.789 nan 8.190 nan 0.000 0.425 86 R N 3.522 124.034 120.500 0.020 0.000 2.561 86 R HA 0.545 4.885 4.340 0.000 0.000 0.297 86 R C -0.594 175.722 176.300 0.027 0.000 0.969 86 R CA -0.713 55.401 56.100 0.023 0.000 0.879 86 R CB 2.043 32.358 30.300 0.025 0.000 1.178 86 R HN 0.989 nan 8.270 nan 0.000 0.445 87 K N 4.440 124.856 120.400 0.027 0.000 2.349 87 K HA 0.193 4.513 4.320 0.000 0.000 0.288 87 K C -0.191 176.438 176.600 0.048 0.000 1.058 87 K CA -0.789 55.515 56.287 0.028 0.000 0.953 87 K CB 0.839 33.349 32.500 0.017 0.000 0.997 87 K HN 0.289 nan 8.250 nan 0.000 0.477 88 K N 1.602 122.035 120.400 0.055 0.000 2.343 88 K HA -0.049 4.271 4.320 0.000 0.000 0.250 88 K C 0.711 177.400 176.600 0.148 0.000 1.087 88 K CA -0.151 56.193 56.287 0.095 0.000 0.853 88 K CB -0.136 32.414 32.500 0.085 0.000 1.133 88 K HN 0.627 nan 8.250 nan 0.000 0.509 89 F N 0.773 120.724 119.950 0.001 0.000 2.771 89 F HA -0.005 4.522 4.527 0.000 0.000 0.299 89 F C 1.298 177.098 175.800 0.000 0.000 1.177 89 F CA 0.577 58.578 58.000 0.001 0.000 1.450 89 F CB -0.157 38.843 39.000 0.001 0.000 1.114 89 F HN 0.425 nan 8.300 nan 0.000 0.587 90 L N -5.503 115.727 121.223 0.012 0.000 1.492 90 L HA 0.271 4.611 4.340 0.000 0.000 0.135 90 L C 1.061 177.922 176.870 -0.016 0.000 1.363 90 L CA -0.362 54.450 54.840 -0.046 0.000 1.164 90 L CB -0.171 41.883 42.059 -0.008 0.000 2.427 90 L HN -0.386 nan 8.230 nan 0.000 0.476 91 E N 1.759 121.968 120.200 0.015 0.000 3.523 91 E HA 0.269 4.619 4.350 0.000 0.000 0.526 91 E C -0.506 176.102 176.600 0.012 0.000 0.298 91 E CA -0.114 56.293 56.400 0.011 0.000 3.069 91 E CB 0.075 29.785 29.700 0.018 0.000 2.322 91 E HN 0.330 nan 8.360 nan 0.000 0.415 92 N N -0.111 118.598 118.700 0.015 0.000 2.969 92 N HA 0.205 4.945 4.740 0.000 0.000 0.230 92 N C -1.218 174.302 175.510 0.016 0.000 1.397 92 N CA -0.011 53.048 53.050 0.015 0.000 0.762 92 N CB 0.713 39.205 38.487 0.008 0.000 1.495 92 N HN 0.371 nan 8.380 nan 0.000 0.583 93 G N 1.143 109.955 108.800 0.021 0.000 2.461 93 G HA2 0.560 4.520 3.960 0.000 0.000 0.329 93 G HA3 0.560 4.520 3.960 0.000 0.000 0.329 93 G C -0.864 174.046 174.900 0.018 0.000 1.170 93 G CA -0.760 44.351 45.100 0.019 0.000 0.935 93 G HN 0.489 nan 8.290 nan 0.000 0.492 94 K N 1.033 121.443 120.400 0.016 0.000 2.449 94 K HA 0.470 4.790 4.320 0.000 0.000 0.257 94 K C -0.501 176.108 176.600 0.014 0.000 0.989 94 K CA -0.792 55.505 56.287 0.016 0.000 0.916 94 K CB 2.136 34.645 32.500 0.015 0.000 1.136 94 K HN 0.224 nan 8.250 nan 0.000 0.439 95 K N 3.385 123.793 120.400 0.014 0.000 2.118 95 K HA 0.312 4.632 4.320 0.000 0.000 0.264 95 K C 0.828 177.435 176.600 0.012 0.000 1.000 95 K CA -0.725 55.570 56.287 0.012 0.000 0.929 95 K CB 0.963 33.471 32.500 0.013 0.000 1.021 95 K HN 0.663 nan 8.250 nan 0.000 0.463 96 I N -1.356 119.220 120.570 0.010 0.000 3.128 96 I HA 0.109 4.279 4.170 0.000 0.000 0.196 96 I C 1.893 178.016 176.117 0.010 0.000 1.391 96 I CA -0.433 60.873 61.300 0.010 0.000 0.639 96 I CB 0.067 38.072 38.000 0.008 0.000 1.842 96 I HN 0.600 nan 8.210 nan 0.000 0.971 97 R N 0.389 120.895 120.500 0.009 0.000 2.105 97 R HA -0.088 4.252 4.340 0.000 0.000 0.239 97 R C 0.888 177.193 176.300 0.009 0.000 1.135 97 R CA 2.326 58.431 56.100 0.009 0.000 0.967 97 R CB -0.007 30.298 30.300 0.009 0.000 0.861 97 R HN 0.647 nan 8.270 nan 0.000 0.442 98 V N -0.191 119.727 119.914 0.008 0.000 4.235 98 V HA 0.173 4.293 4.120 0.000 0.000 0.562 98 V C -0.987 175.111 176.094 0.006 0.000 1.869 98 V CA -0.387 61.917 62.300 0.007 0.000 2.334 98 V CB 0.109 31.936 31.823 0.006 0.000 1.069 98 V HN 0.417 nan 8.190 nan 0.000 0.558 99 C N 0.112 119.415 119.300 0.006 0.000 3.387 99 C HA 0.960 5.420 4.460 0.000 0.000 0.361 99 C C 0.336 175.330 174.990 0.006 0.000 3.137 99 C CA -0.260 58.761 59.018 0.005 0.000 1.405 99 C CB 1.146 28.889 27.740 0.004 0.000 3.576 99 C HN 0.587 nan 8.230 nan 0.000 0.496 100 A N 0.447 123.270 122.820 0.005 0.000 2.340 100 A HA 0.750 5.070 4.320 0.000 0.000 0.331 100 A C -0.339 177.249 177.584 0.006 0.000 1.140 100 A CA -0.079 51.962 52.037 0.006 0.000 0.801 100 A CB 0.710 19.713 19.000 0.005 0.000 1.234 100 A HN 1.079 nan 8.150 nan 0.000 0.469 101 K N 0.000 120.405 120.400 0.008 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.291 56.287 0.007 0.000 0.838 101 K CB 0.000 32.503 32.500 0.006 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543