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 2djw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYP 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 I N 2.667 123.221 120.570 -0.027 0.000 2.342 2 I HA 0.432 4.603 4.170 0.001 0.000 0.291 2 I C 0.420 176.499 176.117 -0.063 0.000 1.010 2 I CA -0.189 61.095 61.300 -0.028 0.000 1.308 2 I CB 1.750 39.746 38.000 -0.006 0.000 1.400 2 I HN 0.530 nan 8.210 nan 0.000 0.488 3 T N 5.550 120.050 114.554 -0.090 0.000 2.909 3 T HA 0.722 5.073 4.350 0.001 0.000 0.286 3 T C -0.181 174.396 174.700 -0.204 0.000 1.002 3 T CA -0.478 61.510 62.100 -0.187 0.000 1.074 3 T CB 1.347 70.069 68.868 -0.243 0.000 0.984 3 T HN 0.715 nan 8.240 nan 0.000 0.495 4 A N 2.295 124.931 122.820 -0.306 0.000 2.549 4 A HA 0.779 5.100 4.320 0.001 0.000 0.297 4 A C -1.525 175.824 177.584 -0.392 0.000 1.061 4 A CA -0.839 51.065 52.037 -0.222 0.000 0.690 4 A CB 1.066 20.026 19.000 -0.066 0.000 1.287 4 A HN 0.734 nan 8.150 nan 0.000 0.402 5 F N 1.512 121.451 119.950 -0.018 0.000 2.388 5 F HA 0.493 5.021 4.527 0.002 0.000 0.358 5 F C 0.104 175.874 175.800 -0.050 0.000 1.122 5 F CA -0.807 57.178 58.000 -0.025 0.000 1.056 5 F CB 1.907 40.888 39.000 -0.032 0.000 1.155 5 F HN 0.234 nan 8.300 nan 0.000 0.461 6 V N 5.156 125.119 119.914 0.083 0.000 2.406 6 V HA 0.225 4.346 4.120 0.001 0.000 0.272 6 V C -0.142 175.928 176.094 -0.040 0.000 1.043 6 V CA -0.604 61.700 62.300 0.006 0.000 0.915 6 V CB 0.994 32.815 31.823 -0.004 0.000 0.988 6 V HN 0.405 nan 8.190 nan 0.000 0.466 7 L N 7.012 128.121 121.223 -0.190 0.000 2.260 7 L HA 0.503 4.844 4.340 0.001 0.000 0.289 7 L C -0.251 176.418 176.870 -0.335 0.000 1.057 7 L CA 0.103 54.687 54.840 -0.428 0.000 0.811 7 L CB 0.798 42.244 42.059 -1.022 0.000 1.184 7 L HN 0.474 nan 8.230 nan 0.000 0.429 8 I N 3.725 124.283 120.570 -0.020 0.000 2.389 8 I HA 0.415 4.585 4.170 0.001 0.000 0.288 8 I C 0.251 176.554 176.117 0.311 0.000 0.999 8 I CA -0.475 60.910 61.300 0.142 0.000 1.129 8 I CB 1.414 39.465 38.000 0.084 0.000 1.288 8 I HN 0.414 nan 8.210 nan 0.000 0.444 9 R N 7.834 128.540 120.500 0.343 0.000 2.204 9 R HA 0.473 4.814 4.340 0.001 0.000 0.341 9 R C -2.554 173.807 176.300 0.101 0.000 1.035 9 R CA -1.450 54.758 56.100 0.180 0.000 0.887 9 R CB 0.897 31.238 30.300 0.068 0.000 1.114 9 R HN 0.310 nan 8.270 nan 0.000 0.473 10 P HA 0.203 nan 4.420 nan 0.000 0.283 10 P C -1.151 176.168 177.300 0.032 0.000 1.278 10 P CA -0.763 62.367 63.100 0.050 0.000 0.834 10 P CB 0.939 32.668 31.700 0.048 0.000 1.150 11 R N -0.148 120.366 120.500 0.024 0.000 2.590 11 R HA 0.180 4.521 4.340 0.001 0.000 0.274 11 R C 1.853 178.162 176.300 0.015 0.000 1.061 11 R CA 0.501 56.610 56.100 0.016 0.000 1.081 11 R CB -0.117 30.191 30.300 0.013 0.000 0.984 11 R HN 0.675 nan 8.270 nan 0.000 0.448 12 G N 3.189 111.995 108.800 0.011 0.000 2.505 12 G HA2 -0.380 3.580 3.960 0.001 0.000 0.220 12 G HA3 -0.380 3.580 3.960 0.001 0.000 0.220 12 G C 1.012 175.919 174.900 0.012 0.000 1.145 12 G CA 1.229 46.335 45.100 0.010 0.000 0.761 12 G HN 0.822 nan 8.290 nan 0.000 0.571 13 N N 0.091 118.797 118.700 0.010 0.000 2.354 13 N HA -0.012 4.728 4.740 0.001 0.000 0.179 13 N C 1.890 177.408 175.510 0.012 0.000 1.021 13 N CA 0.527 53.583 53.050 0.010 0.000 0.887 13 N CB -0.330 38.162 38.487 0.008 0.000 0.974 13 N HN 0.137 nan 8.380 nan 0.000 0.437 14 R N 0.540 121.048 120.500 0.014 0.000 2.276 14 R HA 0.143 4.484 4.340 0.001 0.000 0.203 14 R C 1.653 177.964 176.300 0.019 0.000 1.017 14 R CA 0.142 56.251 56.100 0.016 0.000 1.010 14 R CB -0.688 29.622 30.300 0.017 0.000 0.900 14 R HN 0.209 nan 8.270 nan 0.000 0.469 15 V N 1.280 121.207 119.914 0.022 0.000 2.231 15 V HA -0.336 3.785 4.120 0.001 0.000 0.250 15 V C 2.577 178.685 176.094 0.024 0.000 1.058 15 V CA 2.190 64.507 62.300 0.028 0.000 1.022 15 V CB -0.605 31.236 31.823 0.030 0.000 0.640 15 V HN 0.359 nan 8.190 nan 0.000 0.445 16 Q N -0.836 118.975 119.800 0.018 0.000 2.167 16 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 16 Q C 2.246 178.251 176.000 0.009 0.000 0.970 16 Q CA 1.485 57.295 55.803 0.013 0.000 0.855 16 Q CB -0.171 28.574 28.738 0.011 0.000 0.911 16 Q HN 0.686 nan 8.270 nan 0.000 0.438 17 A N 0.869 123.694 122.820 0.010 0.000 1.835 17 A HA -0.178 4.143 4.320 0.001 0.000 0.215 17 A C 2.021 179.610 177.584 0.007 0.000 1.199 17 A CA 1.224 53.265 52.037 0.007 0.000 0.615 17 A CB -0.957 18.048 19.000 0.008 0.000 0.838 17 A HN 0.403 nan 8.150 nan 0.000 0.444 18 L N -0.381 120.849 121.223 0.012 0.000 2.013 18 L HA -0.194 4.147 4.340 0.001 0.000 0.212 18 L C 2.835 179.713 176.870 0.012 0.000 1.073 18 L CA 1.263 56.112 54.840 0.014 0.000 0.753 18 L CB -0.981 41.091 42.059 0.023 0.000 0.890 18 L HN 0.532 nan 8.230 nan 0.000 0.432 19 G N -0.564 108.244 108.800 0.014 0.000 2.475 19 G HA2 -0.265 3.695 3.960 0.001 0.000 0.220 19 G HA3 -0.265 3.695 3.960 0.001 0.000 0.220 19 G C 1.465 176.359 174.900 -0.009 0.000 1.125 19 G CA 0.918 46.023 45.100 0.008 0.000 0.755 19 G HN 0.466 nan 8.290 nan 0.000 0.565 20 E N -0.046 120.149 120.200 -0.008 0.000 2.250 20 E HA 0.226 4.576 4.350 0.001 0.000 0.192 20 E C 2.703 179.295 176.600 -0.013 0.000 0.986 20 E CA 0.440 56.831 56.400 -0.015 0.000 0.849 20 E CB 0.045 29.738 29.700 -0.011 0.000 0.797 20 E HN 0.405 nan 8.360 nan 0.000 0.482 21 A N 0.856 123.672 122.820 -0.007 0.000 2.123 21 A HA -0.027 4.294 4.320 0.001 0.000 0.214 21 A C 1.913 179.493 177.584 -0.006 0.000 1.152 21 A CA 0.420 52.454 52.037 -0.005 0.000 0.728 21 A CB -0.070 18.930 19.000 -0.000 0.000 0.814 21 A HN 0.080 nan 8.150 nan 0.000 0.464 22 I N -0.120 120.446 120.570 -0.006 0.000 2.277 22 I HA -0.139 4.032 4.170 0.001 0.000 0.243 22 I C 2.910 179.017 176.117 -0.018 0.000 1.094 22 I CA 1.378 62.674 61.300 -0.007 0.000 1.393 22 I CB -1.586 36.414 38.000 0.001 0.000 1.078 22 I HN 0.333 nan 8.210 nan 0.000 0.417 23 A N 0.480 123.283 122.820 -0.028 0.000 2.032 23 A HA -0.189 4.132 4.320 0.001 0.000 0.221 23 A C 1.740 179.305 177.584 -0.032 0.000 1.165 23 A CA 1.441 53.453 52.037 -0.041 0.000 0.645 23 A CB -0.489 18.478 19.000 -0.055 0.000 0.807 23 A HN 0.356 nan 8.150 nan 0.000 0.453 24 E N -0.346 119.840 120.200 -0.023 0.000 2.365 24 E HA 0.206 4.557 4.350 0.001 0.000 0.188 24 E C -0.285 176.306 176.600 -0.016 0.000 1.102 24 E CA 0.074 56.463 56.400 -0.019 0.000 0.927 24 E CB -0.350 29.341 29.700 -0.015 0.000 1.073 24 E HN 0.611 nan 8.360 nan 0.000 0.467 25 L N 0.653 121.866 121.223 -0.017 0.000 2.343 25 L HA 0.250 4.591 4.340 0.001 0.000 0.275 25 L C -1.323 175.536 176.870 -0.018 0.000 1.056 25 L CA -1.991 52.840 54.840 -0.015 0.000 0.804 25 L CB 1.063 43.114 42.059 -0.013 0.000 1.203 25 L HN -0.208 nan 8.230 nan 0.000 0.440 26 P HA -0.115 nan 4.420 nan 0.000 0.225 26 P C 0.527 177.815 177.300 -0.021 0.000 1.148 26 P CA 0.975 64.064 63.100 -0.017 0.000 0.779 26 P CB 0.283 31.975 31.700 -0.014 0.000 0.780 27 Q N -1.772 118.014 119.800 -0.023 0.000 2.247 27 Q HA 0.121 4.462 4.340 0.001 0.000 0.211 27 Q C 0.060 176.038 176.000 -0.036 0.000 0.861 27 Q CA 0.126 55.912 55.803 -0.029 0.000 0.949 27 Q CB 0.257 28.978 28.738 -0.029 0.000 1.115 27 Q HN 0.015 nan 8.270 nan 0.000 0.507 28 V N 1.772 121.666 119.914 -0.033 0.000 2.356 28 V HA 0.231 4.351 4.120 0.001 0.000 0.258 28 V C 1.052 177.123 176.094 -0.040 0.000 1.065 28 V CA 0.213 62.491 62.300 -0.036 0.000 0.935 28 V CB 0.368 32.173 31.823 -0.031 0.000 1.061 28 V HN 0.327 nan 8.190 nan 0.000 0.484 29 A N 4.803 127.599 122.820 -0.041 0.000 1.930 29 A HA -0.010 4.311 4.320 0.001 0.000 0.217 29 A C 0.828 178.390 177.584 -0.036 0.000 1.175 29 A CA 1.200 53.217 52.037 -0.035 0.000 0.627 29 A CB -0.005 18.975 19.000 -0.034 0.000 0.815 29 A HN 0.922 nan 8.150 nan 0.000 0.443 30 E N -1.623 118.555 120.200 -0.037 0.000 2.647 30 E HA 0.416 4.766 4.350 0.001 0.000 0.320 30 E C -1.689 174.848 176.600 -0.104 0.000 0.951 30 E CA -0.630 55.705 56.400 -0.108 0.000 0.809 30 E CB 0.519 30.177 29.700 -0.071 0.000 1.295 30 E HN 0.104 nan 8.360 nan 0.000 0.407 31 V N 4.328 124.124 119.914 -0.196 0.000 2.435 31 V HA 0.573 4.694 4.120 0.001 0.000 0.290 31 V C -1.591 174.370 176.094 -0.222 0.000 1.030 31 V CA -0.202 62.042 62.300 -0.094 0.000 0.881 31 V CB 0.736 32.537 31.823 -0.036 0.000 0.983 31 V HN 0.671 nan 8.190 nan 0.000 0.445 32 Y N 2.945 123.264 120.300 0.032 0.000 2.598 32 Y HA 0.559 5.110 4.550 0.002 0.000 0.340 32 Y C 0.547 176.468 175.900 0.035 0.000 1.038 32 Y CA -0.601 57.519 58.100 0.032 0.000 1.100 32 Y CB 2.285 40.767 38.460 0.037 0.000 1.281 32 Y HN 0.495 nan 8.280 nan 0.000 0.488 33 S N 1.559 117.386 115.700 0.212 0.000 2.442 33 S HA 0.676 5.147 4.470 0.001 0.000 0.297 33 S C -0.900 173.781 174.600 0.134 0.000 1.131 33 S CA -0.635 57.648 58.200 0.138 0.000 1.092 33 S CB 0.177 63.433 63.200 0.092 0.000 0.998 33 S HN 0.505 nan 8.310 nan 0.000 0.478 34 V N 1.994 121.970 119.914 0.104 0.000 3.102 34 V HA 0.820 4.941 4.120 0.001 0.000 0.312 34 V C 0.260 176.386 176.094 0.053 0.000 1.135 34 V CA -1.030 61.311 62.300 0.068 0.000 1.022 34 V CB 1.158 33.014 31.823 0.055 0.000 1.056 34 V HN 0.805 nan 8.190 nan 0.000 0.436 35 T N -0.425 114.148 114.554 0.032 0.000 2.766 35 T HA 0.713 5.064 4.350 0.001 0.000 0.295 35 T C 0.704 175.423 174.700 0.031 0.000 1.024 35 T CA 0.538 62.652 62.100 0.024 0.000 1.018 35 T CB 0.672 69.546 68.868 0.009 0.000 1.002 35 T HN 2.799 nan 8.240 nan 0.000 0.532 36 G N 1.367 110.179 108.800 0.021 0.000 2.466 36 G HA2 -0.003 3.958 3.960 0.001 0.000 0.316 36 G HA3 -0.003 3.958 3.960 0.001 0.000 0.316 36 G C -2.057 172.846 174.900 0.005 0.000 1.270 36 G CA -0.349 44.764 45.100 0.022 0.000 0.982 36 G HN 0.750 nan 8.290 nan 0.000 0.506 37 P HA 0.188 nan 4.420 nan 0.000 0.241 37 P C -0.384 176.725 177.300 -0.318 0.000 1.191 37 P CA 0.982 63.994 63.100 -0.146 0.000 0.771 37 P CB 0.076 31.688 31.700 -0.147 0.000 0.929 38 Y N -0.209 120.098 120.300 0.011 0.000 2.406 38 Y HA 0.219 4.769 4.550 0.001 0.000 0.340 38 Y C 1.299 177.214 175.900 0.024 0.000 0.975 38 Y CA -0.684 57.428 58.100 0.019 0.000 1.056 38 Y CB 1.767 40.241 38.460 0.024 0.000 1.210 38 Y HN -0.261 nan 8.280 nan 0.000 0.448 39 D N 2.235 122.741 120.400 0.177 0.000 2.216 39 D HA 0.076 4.717 4.640 0.001 0.000 0.208 39 D C -0.068 176.306 176.300 0.123 0.000 0.960 39 D CA 1.082 55.150 54.000 0.113 0.000 0.861 39 D CB 0.803 41.648 40.800 0.074 0.000 0.985 39 D HN 0.303 nan 8.370 nan 0.000 0.493 40 L N 1.183 122.491 121.223 0.142 0.000 2.346 40 L HA 0.414 4.755 4.340 0.001 0.000 0.274 40 L C -0.652 176.291 176.870 0.121 0.000 1.007 40 L CA -0.792 54.122 54.840 0.123 0.000 0.818 40 L CB 2.954 45.069 42.059 0.094 0.000 1.284 40 L HN -0.322 nan 8.230 nan 0.000 0.424 41 V N 1.884 121.882 119.914 0.139 0.000 2.448 41 V HA 0.614 4.735 4.120 0.001 0.000 0.295 41 V C 0.005 176.192 176.094 0.156 0.000 1.025 41 V CA -0.584 61.799 62.300 0.138 0.000 0.859 41 V CB 1.694 33.611 31.823 0.157 0.000 0.988 41 V HN 0.825 nan 8.190 nan 0.000 0.431 42 A N 5.220 128.102 122.820 0.104 0.000 2.256 42 A HA 0.705 5.026 4.320 0.001 0.000 0.317 42 A C -0.704 176.913 177.584 0.055 0.000 1.318 42 A CA -0.461 51.619 52.037 0.072 0.000 0.894 42 A CB 0.530 19.547 19.000 0.027 0.000 1.165 42 A HN 0.825 nan 8.150 nan 0.000 0.525 43 L N 4.823 126.082 121.223 0.060 0.000 2.342 43 L HA 0.399 4.739 4.340 0.001 0.000 0.285 43 L C -0.342 176.466 176.870 -0.104 0.000 1.095 43 L CA 0.428 55.229 54.840 -0.065 0.000 0.843 43 L CB 0.406 42.468 42.059 0.004 0.000 1.201 43 L HN 0.408 nan 8.230 nan 0.000 0.445 44 V N 5.964 125.784 119.914 -0.157 0.000 2.716 44 V HA 0.641 4.762 4.120 0.001 0.000 0.304 44 V C 0.040 176.055 176.094 -0.131 0.000 1.053 44 V CA -0.838 61.394 62.300 -0.113 0.000 0.984 44 V CB 1.674 33.446 31.823 -0.086 0.000 1.021 44 V HN 0.609 nan 8.190 nan 0.000 0.467 45 R N 4.399 124.847 120.500 -0.087 0.000 2.476 45 R HA 0.648 4.988 4.340 0.001 0.000 0.305 45 R C -1.395 174.873 176.300 -0.054 0.000 0.965 45 R CA -0.474 55.580 56.100 -0.077 0.000 0.867 45 R CB 1.569 31.831 30.300 -0.062 0.000 1.176 45 R HN 0.551 nan 8.270 nan 0.000 0.447 46 L N 2.138 123.332 121.223 -0.049 0.000 2.342 46 L HA 0.442 4.783 4.340 0.001 0.000 0.271 46 L C 1.323 178.179 176.870 -0.025 0.000 1.008 46 L CA -0.748 54.072 54.840 -0.033 0.000 0.818 46 L CB 2.034 44.076 42.059 -0.029 0.000 1.296 46 L HN 0.454 nan 8.230 nan 0.000 0.427 47 K N 0.864 121.253 120.400 -0.018 0.000 2.098 47 K HA 0.007 4.328 4.320 0.001 0.000 0.203 47 K C 0.072 176.666 176.600 -0.010 0.000 1.051 47 K CA 1.276 57.555 56.287 -0.014 0.000 0.957 47 K CB 0.243 32.736 32.500 -0.012 0.000 0.738 47 K HN 0.746 nan 8.250 nan 0.000 0.447 48 D N -2.129 118.266 120.400 -0.008 0.000 2.812 48 D HA 0.071 4.711 4.640 0.001 0.000 0.318 48 D C 0.731 177.030 176.300 -0.002 0.000 1.234 48 D CA -0.520 53.478 54.000 -0.004 0.000 0.989 48 D CB 0.559 41.358 40.800 -0.003 0.000 1.442 48 D HN -0.205 nan 8.370 nan 0.000 0.537 49 V N -0.077 119.839 119.914 0.003 0.000 2.407 49 V HA -0.133 3.988 4.120 0.001 0.000 0.245 49 V C 1.922 178.018 176.094 0.004 0.000 1.041 49 V CA 1.808 64.112 62.300 0.007 0.000 1.040 49 V CB -0.887 30.943 31.823 0.012 0.000 0.671 49 V HN 0.510 nan 8.190 nan 0.000 0.455 50 E N 0.194 120.395 120.200 0.001 0.000 2.331 50 E HA -0.233 4.118 4.350 0.001 0.000 0.199 50 E C 2.019 178.619 176.600 -0.001 0.000 1.008 50 E CA 0.884 57.285 56.400 0.000 0.000 0.843 50 E CB -0.228 29.472 29.700 -0.001 0.000 0.761 50 E HN 0.632 nan 8.360 nan 0.000 0.507 51 E N 0.003 120.201 120.200 -0.003 0.000 2.511 51 E HA -0.056 4.294 4.350 0.001 0.000 0.196 51 E C 1.393 177.989 176.600 -0.006 0.000 1.066 51 E CA -0.025 56.372 56.400 -0.006 0.000 0.871 51 E CB 0.051 29.745 29.700 -0.009 0.000 0.863 51 E HN 0.322 nan 8.360 nan 0.000 0.520 52 L N 0.284 121.505 121.223 -0.003 0.000 2.156 52 L HA -0.145 4.195 4.340 0.001 0.000 0.208 52 L C 2.073 178.943 176.870 -0.000 0.000 1.095 52 L CA 1.249 56.088 54.840 -0.002 0.000 0.770 52 L CB -0.142 41.919 42.059 0.003 0.000 0.914 52 L HN 0.190 nan 8.230 nan 0.000 0.439 53 D N -0.033 120.368 120.400 0.001 0.000 2.123 53 D HA -0.251 4.390 4.640 0.001 0.000 0.196 53 D C 1.618 177.918 176.300 0.000 0.000 0.992 53 D CA 1.569 55.570 54.000 0.002 0.000 0.833 53 D CB 0.191 40.992 40.800 0.002 0.000 0.954 53 D HN 0.212 nan 8.370 nan 0.000 0.455 54 D N -0.428 119.970 120.400 -0.002 0.000 2.097 54 D HA -0.134 4.507 4.640 0.001 0.000 0.195 54 D C 2.032 178.330 176.300 -0.004 0.000 0.989 54 D CA 0.828 54.826 54.000 -0.003 0.000 0.827 54 D CB -0.504 40.293 40.800 -0.006 0.000 0.966 54 D HN 0.205 nan 8.370 nan 0.000 0.456 55 V N -0.319 119.591 119.914 -0.006 0.000 3.052 55 V HA -0.041 4.079 4.120 0.001 0.000 0.254 55 V C 1.731 177.823 176.094 -0.003 0.000 1.100 55 V CA 0.742 63.038 62.300 -0.007 0.000 1.112 55 V CB 0.395 32.209 31.823 -0.014 0.000 0.738 55 V HN -0.024 nan 8.190 nan 0.000 0.469 56 V N -0.578 119.335 119.914 -0.001 0.000 2.695 56 V HA -0.047 4.074 4.120 0.001 0.000 0.230 56 V C 2.490 178.588 176.094 0.007 0.000 1.110 56 V CA 1.985 64.287 62.300 0.004 0.000 1.159 56 V CB -0.238 31.587 31.823 0.005 0.000 0.875 56 V HN 0.504 nan 8.190 nan 0.000 0.502 57 T N -0.341 114.217 114.554 0.007 0.000 2.674 57 T HA -0.247 4.104 4.350 0.001 0.000 0.265 57 T C 1.786 176.490 174.700 0.007 0.000 1.039 57 T CA 1.732 63.837 62.100 0.008 0.000 1.150 57 T CB -0.205 68.667 68.868 0.008 0.000 0.864 57 T HN 0.232 nan 8.240 nan 0.000 0.427 58 Q N 0.040 119.843 119.800 0.004 0.000 2.392 58 Q HA 0.315 4.656 4.340 0.001 0.000 0.203 58 Q C 1.765 177.767 176.000 0.003 0.000 0.917 58 Q CA 0.393 56.198 55.803 0.003 0.000 0.939 58 Q CB 0.024 28.763 28.738 0.002 0.000 1.063 58 Q HN 0.557 nan 8.270 nan 0.000 0.516 59 G N -0.493 108.308 108.800 0.003 0.000 2.543 59 G HA2 0.030 3.991 3.960 0.001 0.000 0.221 59 G HA3 0.030 3.991 3.960 0.001 0.000 0.221 59 G C 1.083 175.986 174.900 0.005 0.000 1.902 59 G CA -0.048 45.053 45.100 0.002 0.000 0.838 59 G HN 0.217 nan 8.290 nan 0.000 0.650 60 I N 1.005 121.579 120.570 0.006 0.000 2.194 60 I HA -0.154 4.017 4.170 0.001 0.000 0.246 60 I C 2.371 178.497 176.117 0.015 0.000 1.093 60 I CA 1.044 62.351 61.300 0.011 0.000 1.355 60 I CB -0.170 37.838 38.000 0.013 0.000 1.046 60 I HN 0.076 nan 8.210 nan 0.000 0.413 61 L N 0.196 121.428 121.223 0.015 0.000 2.610 61 L HA -0.015 4.325 4.340 0.001 0.000 0.232 61 L C 2.164 179.043 176.870 0.014 0.000 1.149 61 L CA 0.507 55.358 54.840 0.018 0.000 0.872 61 L CB -0.444 41.626 42.059 0.018 0.000 0.992 61 L HN 0.313 nan 8.230 nan 0.000 0.447 62 S N -0.871 114.836 115.700 0.011 0.000 2.556 62 S HA 0.202 4.673 4.470 0.001 0.000 0.216 62 S C 0.622 175.228 174.600 0.009 0.000 0.970 62 S CA -0.418 57.787 58.200 0.009 0.000 0.912 62 S CB -0.008 63.196 63.200 0.006 0.000 0.790 62 S HN 0.231 nan 8.310 nan 0.000 0.504 63 L N 2.255 123.484 121.223 0.011 0.000 2.334 63 L HA 0.512 4.853 4.340 0.001 0.000 0.277 63 L C 0.287 177.165 176.870 0.013 0.000 1.075 63 L CA -0.786 54.061 54.840 0.011 0.000 0.804 63 L CB 0.863 42.929 42.059 0.012 0.000 1.174 63 L HN 0.182 nan 8.230 nan 0.000 0.438 64 E N 1.984 122.191 120.200 0.011 0.000 2.366 64 E HA 0.272 4.623 4.350 0.001 0.000 0.266 64 E C 0.747 177.355 176.600 0.015 0.000 1.015 64 E CA 0.588 56.995 56.400 0.012 0.000 0.906 64 E CB 0.547 30.253 29.700 0.009 0.000 0.979 64 E HN 0.693 nan 8.360 nan 0.000 0.443 65 G N 3.014 111.824 108.800 0.016 0.000 2.137 65 G HA2 -0.215 3.746 3.960 0.001 0.000 0.237 65 G HA3 -0.215 3.746 3.960 0.001 0.000 0.237 65 G C -0.015 174.900 174.900 0.025 0.000 1.002 65 G CA 0.044 45.155 45.100 0.018 0.000 0.702 65 G HN 1.190 nan 8.290 nan 0.000 0.515 66 V N -2.271 117.660 119.914 0.028 0.000 2.385 66 V HA 0.670 4.790 4.120 0.001 0.000 0.269 66 V C 1.033 177.152 176.094 0.042 0.000 1.043 66 V CA 0.127 62.451 62.300 0.039 0.000 0.906 66 V CB 1.310 33.158 31.823 0.040 0.000 0.995 66 V HN 0.368 nan 8.190 nan 0.000 0.467 67 E N 3.453 123.682 120.200 0.048 0.000 2.075 67 E HA 0.193 4.544 4.350 0.001 0.000 0.190 67 E C 0.369 177.005 176.600 0.061 0.000 0.969 67 E CA 0.412 56.838 56.400 0.043 0.000 0.815 67 E CB 0.331 30.049 29.700 0.030 0.000 0.776 67 E HN 0.618 nan 8.360 nan 0.000 0.457 68 R N 0.044 120.603 120.500 0.098 0.000 2.740 68 R HA 0.433 4.774 4.340 0.001 0.000 0.273 68 R C -1.059 175.349 176.300 0.181 0.000 0.998 68 R CA -0.335 55.850 56.100 0.142 0.000 0.900 68 R CB 2.207 32.613 30.300 0.176 0.000 1.223 68 R HN -0.073 nan 8.270 nan 0.000 0.466 69 T N 0.856 115.491 114.554 0.134 0.000 2.916 69 T HA 0.352 4.702 4.350 0.001 0.000 0.298 69 T C -1.486 173.223 174.700 0.014 0.000 1.031 69 T CA -0.492 61.644 62.100 0.060 0.000 0.993 69 T CB 1.395 70.283 68.868 0.034 0.000 1.045 69 T HN 0.578 nan 8.240 nan 0.000 0.454 70 E N 2.409 122.530 120.200 -0.131 0.000 2.265 70 E HA 0.442 4.793 4.350 0.001 0.000 0.262 70 E C -1.218 175.310 176.600 -0.120 0.000 0.889 70 E CA -0.554 55.767 56.400 -0.130 0.000 0.789 70 E CB 1.229 30.821 29.700 -0.181 0.000 1.221 70 E HN 0.463 nan 8.360 nan 0.000 0.414 71 T N 4.807 119.341 114.554 -0.033 0.000 2.743 71 T HA 0.295 4.646 4.350 0.001 0.000 0.292 71 T C -0.607 174.120 174.700 0.045 0.000 0.972 71 T CA -0.534 61.570 62.100 0.007 0.000 0.967 71 T CB 0.227 69.106 68.868 0.018 0.000 0.926 71 T HN 0.253 nan 8.240 nan 0.000 0.459 72 L N 4.596 125.872 121.223 0.088 0.000 2.288 72 L HA 0.427 4.768 4.340 0.001 0.000 0.283 72 L C -0.088 176.909 176.870 0.212 0.000 1.072 72 L CA -0.279 54.644 54.840 0.139 0.000 0.862 72 L CB 0.354 42.487 42.059 0.123 0.000 1.245 72 L HN 0.565 nan 8.230 nan 0.000 0.432 73 L N 3.284 124.603 121.223 0.160 0.000 2.265 73 L HA 0.638 4.979 4.340 0.001 0.000 0.288 73 L C 0.515 177.480 176.870 0.158 0.000 1.058 73 L CA -0.363 54.563 54.840 0.142 0.000 0.809 73 L CB 1.063 43.193 42.059 0.118 0.000 1.179 73 L HN 0.702 nan 8.230 nan 0.000 0.429 74 A N 4.975 127.854 122.820 0.098 0.000 2.396 74 A HA 0.257 4.578 4.320 0.001 0.000 0.279 74 A C 0.173 177.769 177.584 0.019 0.000 1.165 74 A CA -0.281 51.760 52.037 0.007 0.000 0.824 74 A CB -0.276 18.741 19.000 0.028 0.000 1.100 74 A HN 0.862 nan 8.150 nan 0.000 0.516 75 F N 1.406 121.378 119.950 0.036 0.000 2.717 75 F HA 0.432 4.959 4.527 0.000 0.000 0.297 75 F C 0.587 176.368 175.800 -0.031 0.000 1.113 75 F CA -0.374 57.628 58.000 0.003 0.000 1.319 75 F CB 0.168 39.173 39.000 0.009 0.000 1.097 75 F HN 0.498 nan 8.300 nan 0.000 0.595 76 R N 1.218 121.546 120.500 -0.287 0.000 2.621 76 R HA 0.753 5.094 4.340 0.001 0.000 0.284 76 R C -1.438 174.649 176.300 -0.354 0.000 0.998 76 R CA -0.674 55.276 56.100 -0.250 0.000 0.895 76 R CB 1.824 31.966 30.300 -0.263 0.000 1.195 76 R HN 0.159 nan 8.270 nan 0.000 0.450 77 A N 3.072 125.709 122.820 -0.304 0.000 2.282 77 A HA 0.556 4.877 4.320 0.001 0.000 0.319 77 A C -1.515 175.808 177.584 -0.436 0.000 1.121 77 A CA -0.458 51.439 52.037 -0.233 0.000 0.836 77 A CB 0.592 19.533 19.000 -0.098 0.000 1.146 77 A HN 0.696 nan 8.150 nan 0.000 0.494 78 Y N 2.212 122.500 120.300 -0.019 0.000 2.447 78 Y HA 0.405 4.955 4.550 0.001 0.000 0.325 78 Y C -1.191 174.706 175.900 -0.006 0.000 0.976 78 Y CA -1.544 56.549 58.100 -0.012 0.000 1.280 78 Y CB 0.319 38.769 38.460 -0.017 0.000 1.104 78 Y HN 0.675 nan 8.280 nan 0.000 0.486 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.136 63.100 0.060 0.000 0.800 79 P CB 0.000 31.719 31.700 0.031 0.000 0.726