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 1vox_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.275 177.300 -0.041 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 R N 1.685 122.152 120.500 -0.054 0.000 2.756 3 R HA 0.515 4.855 4.340 -0.000 0.000 0.264 3 R C 0.499 176.766 176.300 -0.055 0.000 1.026 3 R CA 1.131 57.198 56.100 -0.055 0.000 1.121 3 R CB 0.181 30.439 30.300 -0.070 0.000 0.999 3 R HN 0.611 nan 8.270 nan 0.000 0.449 4 S N 0.393 116.071 115.700 -0.038 0.000 2.661 4 S HA 0.458 4.928 4.470 -0.000 0.000 0.268 4 S C -0.525 174.069 174.600 -0.010 0.000 1.162 4 S CA -0.854 57.330 58.200 -0.026 0.000 0.817 4 S CB 1.099 64.287 63.200 -0.020 0.000 1.141 4 S HN 0.742 nan 8.310 nan 0.000 0.477 5 L N -2.325 118.898 121.223 0.000 0.000 4.070 5 L HA 0.526 4.866 4.340 -0.000 0.000 0.398 5 L C 0.319 177.198 176.870 0.015 0.000 1.215 5 L CA -0.323 54.523 54.840 0.011 0.000 1.332 5 L CB -0.688 41.387 42.059 0.027 0.000 1.499 5 L HN 0.917 nan 8.230 nan 0.000 0.613 6 K N 0.717 121.123 120.400 0.010 0.000 6.796 6 K HA -0.257 4.063 4.320 -0.000 0.000 0.469 6 K C -0.202 176.409 176.600 0.017 0.000 0.368 6 K CA 2.458 58.752 56.287 0.011 0.000 1.945 6 K CB -1.222 31.283 32.500 0.010 0.000 0.693 6 K HN 0.760 nan 8.250 nan 0.000 0.773 7 K N -1.168 119.247 120.400 0.024 0.000 2.685 7 K HA 0.444 4.764 4.320 -0.000 0.000 0.290 7 K C -0.084 176.540 176.600 0.040 0.000 1.018 7 K CA -0.529 55.775 56.287 0.029 0.000 0.860 7 K CB 1.660 34.174 32.500 0.023 0.000 1.498 7 K HN 0.470 nan 8.250 nan 0.000 0.390 8 G N 0.507 109.332 108.800 0.042 0.000 2.289 8 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.280 8 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.280 8 G C -0.020 174.927 174.900 0.078 0.000 1.089 8 G CA -0.169 44.962 45.100 0.051 0.000 0.939 8 G HN 0.600 nan 8.290 nan 0.000 0.499 9 V N 0.490 120.450 119.914 0.077 0.000 2.555 9 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 9 V C 1.297 177.467 176.094 0.127 0.000 1.012 9 V CA 0.072 62.437 62.300 0.108 0.000 1.180 9 V CB -0.398 31.488 31.823 0.105 0.000 0.887 9 V HN 0.585 nan 8.190 nan 0.000 0.476 10 F N 6.518 126.482 119.950 0.022 0.000 2.604 10 F HA 0.208 4.735 4.527 -0.000 0.000 0.393 10 F C 0.309 176.120 175.800 0.018 0.000 1.043 10 F CA 0.421 58.428 58.000 0.012 0.000 1.227 10 F CB 0.326 39.331 39.000 0.009 0.000 1.016 10 F HN 0.288 nan 8.300 nan 0.000 0.556 11 V N 6.090 125.575 119.914 -0.715 0.000 2.419 11 V HA 0.111 4.231 4.120 -0.000 0.000 0.287 11 V C -0.808 174.801 176.094 -0.808 0.000 1.017 11 V CA -1.159 60.803 62.300 -0.564 0.000 0.844 11 V CB 1.399 33.071 31.823 -0.252 0.000 1.011 11 V HN 0.557 nan 8.190 nan 0.000 0.429 12 D N 3.936 123.882 120.400 -0.756 0.000 2.536 12 D HA 0.039 4.679 4.640 -0.000 0.000 0.260 12 D C 0.711 176.828 176.300 -0.305 0.000 1.270 12 D CA 0.534 54.186 54.000 -0.580 0.000 0.934 12 D CB 0.674 41.409 40.800 -0.109 0.000 1.129 12 D HN 0.760 nan 8.370 nan 0.000 0.533 13 D N 0.643 120.846 120.400 -0.329 0.000 2.369 13 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 13 D C 1.040 177.363 176.300 0.038 0.000 1.077 13 D CA 0.058 53.992 54.000 -0.111 0.000 0.842 13 D CB -0.578 40.155 40.800 -0.113 0.000 0.947 13 D HN 0.739 nan 8.370 nan 0.000 0.509 14 H N -0.056 119.015 119.070 0.002 0.000 2.556 14 H HA 0.202 4.758 4.556 -0.000 0.000 0.268 14 H C 1.176 176.527 175.328 0.038 0.000 0.996 14 H CA 0.358 56.424 56.048 0.031 0.000 1.157 14 H CB 0.125 29.921 29.762 0.056 0.000 1.355 14 H HN 0.251 nan 8.280 nan 0.000 0.597 15 L N -2.817 118.620 121.223 0.355 0.000 3.017 15 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 15 L C 1.747 178.674 176.870 0.096 0.000 1.128 15 L CA -0.122 54.826 54.840 0.180 0.000 0.984 15 L CB -0.334 41.839 42.059 0.190 0.000 1.464 15 L HN 0.028 nan 8.230 nan 0.000 0.556 16 L N 1.843 123.109 121.223 0.072 0.000 2.081 16 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 16 L C 2.723 179.601 176.870 0.012 0.000 1.080 16 L CA 2.551 57.401 54.840 0.016 0.000 0.754 16 L CB -0.574 41.473 42.059 -0.020 0.000 0.893 16 L HN 0.687 nan 8.230 nan 0.000 0.433 17 E N -1.191 119.023 120.200 0.024 0.000 2.110 17 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 17 E C 2.059 178.665 176.600 0.010 0.000 0.988 17 E CA 1.549 57.957 56.400 0.015 0.000 0.804 17 E CB -0.338 29.376 29.700 0.022 0.000 0.745 17 E HN 0.453 nan 8.360 nan 0.000 0.458 18 K N 0.599 121.011 120.400 0.019 0.000 2.044 18 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 18 K C 2.170 178.766 176.600 -0.007 0.000 1.049 18 K CA 0.859 57.152 56.287 0.011 0.000 0.945 18 K CB -0.156 32.359 32.500 0.025 0.000 0.724 18 K HN 0.003 nan 8.250 nan 0.000 0.440 19 V N 2.141 122.054 119.914 -0.002 0.000 2.594 19 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 19 V C 1.609 177.673 176.094 -0.049 0.000 1.069 19 V CA 1.618 63.906 62.300 -0.021 0.000 1.082 19 V CB -0.220 31.602 31.823 -0.002 0.000 0.680 19 V HN 0.338 nan 8.190 nan 0.000 0.469 20 L N -2.201 119.000 121.223 -0.035 0.000 2.567 20 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 20 L C 1.864 178.704 176.870 -0.050 0.000 1.119 20 L CA 1.145 55.959 54.840 -0.044 0.000 0.871 20 L CB -0.821 41.223 42.059 -0.025 0.000 1.036 20 L HN 0.215 nan 8.230 nan 0.000 0.459 21 E N 1.027 121.200 120.200 -0.045 0.000 2.150 21 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 21 E C 1.957 178.519 176.600 -0.063 0.000 0.985 21 E CA 1.124 57.500 56.400 -0.040 0.000 0.814 21 E CB -0.265 29.419 29.700 -0.027 0.000 0.752 21 E HN 0.600 nan 8.360 nan 0.000 0.466 22 L N 0.806 121.969 121.223 -0.099 0.000 2.549 22 L HA -0.062 4.278 4.340 -0.000 0.000 0.229 22 L C 0.563 177.337 176.870 -0.160 0.000 1.158 22 L CA 0.496 55.246 54.840 -0.149 0.000 0.842 22 L CB -0.218 41.692 42.059 -0.248 0.000 0.952 22 L HN 0.067 nan 8.230 nan 0.000 0.452 23 N N -0.519 118.113 118.700 -0.113 0.000 2.700 23 N HA 0.329 5.069 4.740 -0.000 0.000 0.242 23 N C 0.102 175.587 175.510 -0.042 0.000 1.541 23 N CA 0.430 53.435 53.050 -0.076 0.000 0.764 23 N CB 1.736 40.178 38.487 -0.075 0.000 1.319 23 N HN 0.068 nan 8.380 nan 0.000 0.518 24 A N -0.225 122.575 122.820 -0.034 0.000 2.334 24 A HA 0.253 4.573 4.320 -0.000 0.000 0.184 24 A C 1.263 178.837 177.584 -0.016 0.000 1.594 24 A CA 0.357 52.380 52.037 -0.022 0.000 1.162 24 A CB 0.604 19.592 19.000 -0.021 0.000 1.426 24 A HN 0.131 nan 8.150 nan 0.000 0.494 25 K N -1.783 118.606 120.400 -0.019 0.000 2.398 25 K HA 0.268 4.588 4.320 -0.000 0.000 0.176 25 K C 0.282 176.874 176.600 -0.014 0.000 1.870 25 K CA 1.115 57.395 56.287 -0.013 0.000 1.038 25 K CB 0.511 33.005 32.500 -0.011 0.000 1.717 25 K HN 0.769 nan 8.250 nan 0.000 0.546 26 G N -0.472 108.315 108.800 -0.021 0.000 2.606 26 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 26 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 26 G C -1.714 173.166 174.900 -0.034 0.000 1.360 26 G CA -0.624 44.464 45.100 -0.021 0.000 0.783 26 G HN -0.074 nan 8.290 nan 0.000 0.484 27 E N -0.053 120.130 120.200 -0.030 0.000 2.336 27 E HA 0.686 5.036 4.350 -0.000 0.000 0.267 27 E C -0.862 175.718 176.600 -0.033 0.000 0.906 27 E CA -0.838 55.537 56.400 -0.042 0.000 0.781 27 E CB 2.991 32.681 29.700 -0.017 0.000 1.261 27 E HN 0.603 nan 8.360 nan 0.000 0.436 28 K N 1.156 121.531 120.400 -0.041 0.000 2.639 28 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 28 K C -1.344 175.245 176.600 -0.017 0.000 0.976 28 K CA -0.573 55.699 56.287 -0.025 0.000 0.861 28 K CB 1.738 34.221 32.500 -0.028 0.000 1.436 28 K HN 0.357 nan 8.250 nan 0.000 0.400 29 R N 1.175 121.673 120.500 -0.002 0.000 2.782 29 R HA 0.626 4.966 4.340 -0.000 0.000 0.258 29 R C -0.529 175.769 176.300 -0.002 0.000 1.055 29 R CA -0.693 55.414 56.100 0.013 0.000 1.065 29 R CB 0.425 30.733 30.300 0.013 0.000 1.172 29 R HN 0.649 nan 8.270 nan 0.000 0.510 30 L N 1.769 122.994 121.223 0.004 0.000 3.086 30 L HA -0.205 4.135 4.340 -0.000 0.000 0.560 30 L C -1.007 175.848 176.870 -0.024 0.000 1.001 30 L CA 0.394 55.224 54.840 -0.016 0.000 1.293 30 L CB -0.843 41.195 42.059 -0.035 0.000 1.368 30 L HN 0.456 nan 8.230 nan 0.000 0.663 31 I N 3.278 123.833 120.570 -0.025 0.000 2.785 31 I HA 0.506 4.676 4.170 -0.000 0.000 0.302 31 I C 0.194 176.273 176.117 -0.064 0.000 1.069 31 I CA -0.679 60.602 61.300 -0.032 0.000 1.045 31 I CB 1.949 39.938 38.000 -0.018 0.000 1.236 31 I HN 0.444 nan 8.210 nan 0.000 0.429 32 K N 2.489 122.828 120.400 -0.102 0.000 2.087 32 K HA 0.753 5.073 4.320 -0.000 0.000 0.255 32 K C -0.876 175.526 176.600 -0.330 0.000 0.988 32 K CA -0.242 55.895 56.287 -0.250 0.000 0.915 32 K CB 1.517 33.807 32.500 -0.351 0.000 1.043 32 K HN 0.669 nan 8.250 nan 0.000 0.457 33 T N 0.003 114.199 114.554 -0.598 0.000 2.840 33 T HA 0.457 4.807 4.350 -0.000 0.000 0.317 33 T C -1.378 172.926 174.700 -0.660 0.000 1.401 33 T CA -0.793 61.064 62.100 -0.405 0.000 1.028 33 T CB 1.067 69.856 68.868 -0.131 0.000 1.317 33 T HN 0.615 nan 8.240 nan 0.000 0.495 34 W N 1.838 123.119 121.300 -0.031 0.000 2.409 34 W HA 0.628 5.288 4.660 -0.000 0.000 0.285 34 W C 0.014 176.573 176.519 0.067 0.000 1.030 34 W CA -0.543 56.794 57.345 -0.013 0.000 1.330 34 W CB 1.024 30.427 29.460 -0.094 0.000 1.236 34 W HN 0.777 nan 8.180 nan 0.000 0.341 35 S N 1.279 117.126 115.700 0.246 0.000 2.671 35 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 35 S C -0.426 174.285 174.600 0.185 0.000 1.166 35 S CA -0.486 57.861 58.200 0.246 0.000 0.868 35 S CB 0.924 64.304 63.200 0.299 0.000 1.190 35 S HN 0.465 nan 8.310 nan 0.000 0.494 36 R N 0.622 121.239 120.500 0.194 0.000 2.483 36 R HA 0.202 4.542 4.340 -0.000 0.000 0.170 36 R C 0.107 176.521 176.300 0.190 0.000 0.555 36 R CA -0.262 55.939 56.100 0.168 0.000 0.781 36 R CB -0.842 29.539 30.300 0.135 0.000 1.238 36 R HN 0.524 nan 8.270 nan 0.000 0.549 37 R N 1.007 121.656 120.500 0.248 0.000 2.194 37 R HA 0.188 4.528 4.340 -0.000 0.000 0.194 37 R C 0.440 176.967 176.300 0.378 0.000 0.985 37 R CA 0.739 57.038 56.100 0.331 0.000 1.104 37 R CB 0.184 30.750 30.300 0.444 0.000 1.092 37 R HN 0.233 nan 8.270 nan 0.000 0.555 38 S N 1.226 117.069 115.700 0.239 0.000 2.540 38 S HA -0.004 4.466 4.470 -0.000 0.000 0.272 38 S C 0.179 174.820 174.600 0.069 0.000 1.357 38 S CA -0.032 58.175 58.200 0.011 0.000 1.011 38 S CB 0.600 63.770 63.200 -0.049 0.000 0.852 38 S HN 0.084 nan 8.310 nan 0.000 0.535 39 T N 1.020 115.576 114.554 0.003 0.000 2.908 39 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 39 T C -0.072 174.622 174.700 -0.010 0.000 1.034 39 T CA -0.647 61.482 62.100 0.049 0.000 1.010 39 T CB 0.813 69.732 68.868 0.085 0.000 1.068 39 T HN 0.566 nan 8.240 nan 0.000 0.481 40 I N 1.962 122.515 120.570 -0.028 0.000 2.498 40 I HA 0.623 4.793 4.170 -0.000 0.000 0.301 40 I C -0.159 175.922 176.117 -0.060 0.000 0.984 40 I CA -1.209 60.056 61.300 -0.060 0.000 1.204 40 I CB 1.668 39.607 38.000 -0.102 0.000 1.362 40 I HN 0.360 nan 8.210 nan 0.000 0.471 41 V N 2.150 122.034 119.914 -0.049 0.000 2.769 41 V HA 0.438 4.558 4.120 -0.000 0.000 0.312 41 V C -2.281 173.787 176.094 -0.044 0.000 1.061 41 V CA -1.873 60.403 62.300 -0.040 0.000 0.931 41 V CB 1.321 33.129 31.823 -0.024 0.000 1.010 41 V HN 0.491 nan 8.190 nan 0.000 0.433 42 P HA -0.265 nan 4.420 nan 0.000 0.218 42 P C 1.590 178.874 177.300 -0.026 0.000 1.152 42 P CA 2.242 65.315 63.100 -0.045 0.000 0.857 42 P CB 0.148 31.827 31.700 -0.035 0.000 0.787 43 E N -0.760 119.433 120.200 -0.011 0.000 2.130 43 E HA -0.173 4.178 4.350 -0.000 0.000 0.196 43 E C 0.602 177.226 176.600 0.040 0.000 0.998 43 E CA 1.175 57.580 56.400 0.008 0.000 0.806 43 E CB -0.595 29.107 29.700 0.002 0.000 0.738 43 E HN 0.208 nan 8.360 nan 0.000 0.459 44 M N 1.792 121.416 119.600 0.041 0.000 1.998 44 M HA 0.367 4.847 4.480 -0.000 0.000 0.289 44 M C -1.671 174.673 176.300 0.073 0.000 0.886 44 M CA -0.534 54.842 55.300 0.127 0.000 0.853 44 M CB 2.147 34.798 32.600 0.085 0.000 1.462 44 M HN -0.105 nan 8.290 nan 0.000 0.375 45 V N 0.322 120.198 119.914 -0.063 0.000 2.876 45 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 45 V C 0.551 176.229 176.094 -0.693 0.000 1.085 45 V CA -0.607 61.516 62.300 -0.295 0.000 0.945 45 V CB 2.100 33.786 31.823 -0.227 0.000 1.017 45 V HN 0.912 nan 8.190 nan 0.000 0.428 46 G N 2.540 110.907 108.800 -0.722 0.000 2.401 46 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.283 46 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.283 46 G C -0.377 174.106 174.900 -0.694 0.000 1.117 46 G CA -0.047 44.581 45.100 -0.788 0.000 1.051 46 G HN 0.860 nan 8.290 nan 0.000 0.510 47 H N -0.776 118.264 119.070 -0.051 0.000 2.930 47 H HA 0.464 5.020 4.556 -0.000 0.000 0.371 47 H C 0.072 175.587 175.328 0.312 0.000 1.169 47 H CA -0.231 55.916 56.048 0.165 0.000 1.157 47 H CB 1.406 31.194 29.762 0.043 0.000 1.789 47 H HN 0.171 nan 8.280 nan 0.000 0.547 48 T N 4.107 118.874 114.554 0.354 0.000 2.769 48 T HA 0.353 4.703 4.350 -0.000 0.000 0.293 48 T C 0.981 175.763 174.700 0.136 0.000 0.931 48 T CA 0.084 62.304 62.100 0.200 0.000 1.139 48 T CB -0.616 68.291 68.868 0.064 0.000 0.881 48 T HN 0.278 nan 8.240 nan 0.000 0.532 49 I N 1.011 121.656 120.570 0.125 0.000 3.206 49 I HA 0.862 5.032 4.170 -0.000 0.000 0.313 49 I C -0.374 175.774 176.117 0.052 0.000 1.103 49 I CA -1.673 59.669 61.300 0.070 0.000 0.985 49 I CB 2.173 40.213 38.000 0.066 0.000 1.240 49 I HN 0.605 nan 8.210 nan 0.000 0.464 50 A N 1.857 124.707 122.820 0.050 0.000 2.500 50 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 50 A C -1.293 176.399 177.584 0.180 0.000 1.048 50 A CA -0.434 51.675 52.037 0.119 0.000 0.791 50 A CB 0.949 19.965 19.000 0.027 0.000 1.309 50 A HN 0.375 nan 8.150 nan 0.000 0.397 51 V N 1.460 121.429 119.914 0.092 0.000 3.158 51 V HA 0.640 4.760 4.120 -0.000 0.000 0.315 51 V C -0.225 175.620 176.094 -0.414 0.000 1.148 51 V CA -0.746 61.456 62.300 -0.162 0.000 1.042 51 V CB 1.651 33.452 31.823 -0.036 0.000 1.101 51 V HN 0.869 nan 8.190 nan 0.000 0.448 52 Y N 0.133 120.085 120.300 -0.579 0.000 2.612 52 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 52 Y C 1.125 176.960 175.900 -0.109 0.000 1.227 52 Y CA -0.577 57.261 58.100 -0.436 0.000 1.356 52 Y CB 1.469 39.785 38.460 -0.240 0.000 1.534 52 Y HN 0.696 nan 8.280 nan 0.000 0.576 53 N N -1.923 116.647 118.700 -0.217 0.000 2.559 53 N HA 0.250 4.990 4.740 -0.000 0.000 0.247 53 N C 0.410 175.917 175.510 -0.006 0.000 1.063 53 N CA 0.557 53.543 53.050 -0.108 0.000 0.876 53 N CB 1.890 40.265 38.487 -0.186 0.000 1.608 53 N HN 0.750 nan 8.380 nan 0.000 0.467 54 G N 0.532 109.300 108.800 -0.052 0.000 4.081 54 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.192 54 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.192 54 G C 0.564 175.562 174.900 0.163 0.000 0.917 54 G CA -0.078 45.096 45.100 0.124 0.000 0.915 54 G HN 0.038 nan 8.290 nan 0.000 0.330 55 K N -0.273 120.036 120.400 -0.152 0.000 2.538 55 K HA 0.293 4.613 4.320 -0.000 0.000 0.215 55 K C -0.283 176.033 176.600 -0.474 0.000 1.345 55 K CA 0.030 56.264 56.287 -0.089 0.000 0.985 55 K CB 0.494 32.997 32.500 0.004 0.000 1.116 55 K HN 0.227 nan 8.250 nan 0.000 0.582 56 Q N 0.184 119.514 119.800 -0.783 0.000 2.348 56 Q HA 0.263 4.603 4.340 -0.000 0.000 0.271 56 Q C -1.010 174.510 176.000 -0.800 0.000 1.067 56 Q CA -0.514 54.937 55.803 -0.586 0.000 0.839 56 Q CB 1.570 30.163 28.738 -0.241 0.000 1.354 56 Q HN 0.162 nan 8.270 nan 0.000 0.447 57 H N 0.537 119.435 119.070 -0.287 0.000 2.499 57 H HA 0.648 5.204 4.556 -0.000 0.000 0.340 57 H C -0.786 174.521 175.328 -0.035 0.000 1.148 57 H CA -0.524 55.509 56.048 -0.024 0.000 1.215 57 H CB 1.627 31.478 29.762 0.148 0.000 1.529 57 H HN 0.429 nan 8.280 nan 0.000 0.510 58 V N 1.546 121.597 119.914 0.228 0.000 2.876 58 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 58 V C -2.791 173.392 176.094 0.148 0.000 1.085 58 V CA -2.298 60.082 62.300 0.134 0.000 0.945 58 V CB 2.138 34.001 31.823 0.067 0.000 1.017 58 V HN 0.617 nan 8.190 nan 0.000 0.428 59 P HA 0.378 nan 4.420 nan 0.000 0.276 59 P C -0.843 176.497 177.300 0.066 0.000 1.235 59 P CA 0.020 63.156 63.100 0.060 0.000 0.772 59 P CB 1.565 33.286 31.700 0.035 0.000 0.871 60 V N 4.937 124.894 119.914 0.072 0.000 2.789 60 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 60 V C -1.025 175.156 176.094 0.146 0.000 1.073 60 V CA -0.500 61.842 62.300 0.071 0.000 0.921 60 V CB 1.970 33.822 31.823 0.049 0.000 1.009 60 V HN 0.592 nan 8.190 nan 0.000 0.426 61 Y N 5.270 125.534 120.300 -0.060 0.000 2.241 61 Y HA 0.453 5.003 4.550 -0.000 0.000 0.320 61 Y C -1.067 174.770 175.900 -0.105 0.000 1.206 61 Y CA -0.948 57.114 58.100 -0.063 0.000 1.370 61 Y CB 0.758 39.187 38.460 -0.052 0.000 1.257 61 Y HN 0.693 nan 8.280 nan 0.000 0.403 62 I N 5.707 126.021 120.570 -0.427 0.000 2.668 62 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 62 I C -0.313 175.411 176.117 -0.656 0.000 1.168 62 I CA 1.287 62.314 61.300 -0.455 0.000 1.424 62 I CB 0.197 38.006 38.000 -0.317 0.000 1.377 62 I HN 0.663 nan 8.210 nan 0.000 0.560 63 T N 4.922 119.198 114.554 -0.463 0.000 2.864 63 T HA 0.249 4.599 4.350 -0.000 0.000 0.289 63 T C 0.683 175.247 174.700 -0.228 0.000 1.082 63 T CA -0.408 61.468 62.100 -0.373 0.000 1.009 63 T CB 1.470 70.193 68.868 -0.242 0.000 1.234 63 T HN 0.631 nan 8.240 nan 0.000 0.526 64 E N 1.281 121.385 120.200 -0.161 0.000 2.118 64 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 64 E C 1.696 178.246 176.600 -0.083 0.000 0.992 64 E CA 1.613 57.947 56.400 -0.111 0.000 0.804 64 E CB -0.047 29.608 29.700 -0.075 0.000 0.741 64 E HN 0.587 nan 8.360 nan 0.000 0.458 65 N N 0.702 119.361 118.700 -0.068 0.000 2.571 65 N HA -0.131 4.609 4.740 -0.000 0.000 0.189 65 N C 0.316 175.806 175.510 -0.033 0.000 1.154 65 N CA 0.660 53.690 53.050 -0.033 0.000 0.907 65 N CB -0.174 38.306 38.487 -0.011 0.000 0.977 65 N HN 0.351 nan 8.380 nan 0.000 0.449 66 M N -1.199 118.342 119.600 -0.099 0.000 1.986 66 M HA 0.377 4.857 4.480 -0.000 0.000 0.247 66 M C -0.991 175.190 176.300 -0.198 0.000 0.851 66 M CA -0.843 54.371 55.300 -0.143 0.000 0.785 66 M CB 1.504 33.928 32.600 -0.292 0.000 1.554 66 M HN -0.383 nan 8.290 nan 0.000 0.361 67 V N 2.109 121.954 119.914 -0.115 0.000 2.628 67 V HA -0.024 4.096 4.120 -0.000 0.000 0.282 67 V C 1.428 177.236 176.094 -0.477 0.000 0.968 67 V CA 0.827 62.966 62.300 -0.268 0.000 1.171 67 V CB -0.974 30.730 31.823 -0.198 0.000 0.899 67 V HN 0.975 nan 8.190 nan 0.000 0.462 68 G N 5.033 113.593 108.800 -0.400 0.000 2.577 68 G HA2 0.014 3.974 3.960 -0.000 0.000 0.290 68 G HA3 0.014 3.974 3.960 -0.000 0.000 0.290 68 G C 0.402 175.142 174.900 -0.268 0.000 0.703 68 G CA -0.138 44.776 45.100 -0.310 0.000 2.032 68 G HN 0.805 nan 8.290 nan 0.000 0.508 69 H N 1.256 120.383 119.070 0.095 0.000 3.447 69 H HA 0.277 4.833 4.556 -0.000 0.000 0.179 69 H C 1.430 176.849 175.328 0.152 0.000 1.588 69 H CA -0.679 55.450 56.048 0.136 0.000 1.691 69 H CB 0.421 30.292 29.762 0.183 0.000 1.109 69 H HN 0.273 nan 8.280 nan 0.000 0.929 70 K N 0.658 121.260 120.400 0.337 0.000 2.589 70 K HA -0.082 4.238 4.320 -0.000 0.000 0.195 70 K C 0.704 177.455 176.600 0.252 0.000 1.042 70 K CA 0.696 57.132 56.287 0.249 0.000 0.940 70 K CB -0.121 32.495 32.500 0.192 0.000 0.776 70 K HN 0.352 nan 8.250 nan 0.000 0.487 71 L N -2.522 118.898 121.223 0.328 0.000 3.363 71 L HA -0.373 3.967 4.340 -0.000 0.000 0.346 71 L C 1.984 179.081 176.870 0.378 0.000 3.762 71 L CA 1.600 56.640 54.840 0.334 0.000 1.796 71 L CB -2.370 39.791 42.059 0.170 0.000 3.000 71 L HN 0.428 nan 8.230 nan 0.000 0.779 72 G N 0.878 109.819 108.800 0.234 0.000 2.532 72 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.222 72 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.222 72 G C 0.917 175.889 174.900 0.120 0.000 1.102 72 G CA 1.135 46.334 45.100 0.164 0.000 0.742 72 G HN 0.755 nan 8.290 nan 0.000 0.577 73 E N -0.184 120.069 120.200 0.089 0.000 2.330 73 E HA 0.184 4.534 4.350 -0.000 0.000 0.210 73 E C 0.014 176.309 176.600 -0.508 0.000 1.256 73 E CA -0.098 56.199 56.400 -0.172 0.000 1.346 73 E CB -0.476 29.073 29.700 -0.253 0.000 1.308 73 E HN 0.503 nan 8.360 nan 0.000 0.441 74 F N -0.272 119.703 119.950 0.043 0.000 2.995 74 F HA 0.361 4.888 4.527 -0.000 0.000 0.382 74 F C 0.523 176.342 175.800 0.031 0.000 1.019 74 F CA 0.074 58.097 58.000 0.038 0.000 1.078 74 F CB 1.218 40.242 39.000 0.040 0.000 1.192 74 F HN 0.178 nan 8.300 nan 0.000 0.553 75 A N 1.026 123.946 122.820 0.167 0.000 3.068 75 A HA 0.388 4.708 4.320 -0.000 0.000 0.269 75 A C -2.195 175.428 177.584 0.065 0.000 1.259 75 A CA -0.677 51.422 52.037 0.103 0.000 0.938 75 A CB -0.312 18.752 19.000 0.107 0.000 1.433 75 A HN -0.047 nan 8.150 nan 0.000 0.664 76 P HA -0.050 nan 4.420 nan 0.000 0.203 76 P C 0.785 178.097 177.300 0.019 0.000 0.968 76 P CA 2.509 65.626 63.100 0.028 0.000 0.904 76 P CB 0.389 32.096 31.700 0.012 0.000 0.646 77 T N -4.139 110.422 114.554 0.012 0.000 3.607 77 T HA 0.093 4.443 4.350 -0.000 0.000 0.295 77 T C 0.561 175.266 174.700 0.008 0.000 0.884 77 T CA -0.518 61.583 62.100 0.002 0.000 1.041 77 T CB -0.091 68.778 68.868 0.002 0.000 1.172 77 T HN 0.031 nan 8.240 nan 0.000 0.536 78 R N 2.146 122.655 120.500 0.015 0.000 2.705 78 R HA 0.313 4.653 4.340 -0.000 0.000 0.264 78 R C -0.654 175.671 176.300 0.042 0.000 0.988 78 R CA 0.853 56.968 56.100 0.026 0.000 1.103 78 R CB 0.003 30.316 30.300 0.021 0.000 0.950 78 R HN 0.237 nan 8.270 nan 0.000 0.427 79 T N 1.762 116.357 114.554 0.068 0.000 3.193 79 T HA 0.336 4.686 4.350 -0.000 0.000 0.332 79 T C -1.773 173.029 174.700 0.171 0.000 1.208 79 T CA -0.742 61.409 62.100 0.086 0.000 1.080 79 T CB 0.952 69.850 68.868 0.049 0.000 1.180 79 T HN 0.555 nan 8.240 nan 0.000 0.469 80 Y N 2.884 123.184 120.300 -0.000 0.000 2.348 80 Y HA 0.548 5.098 4.550 -0.000 0.000 0.321 80 Y C -0.047 175.854 175.900 0.001 0.000 1.163 80 Y CA -0.763 57.337 58.100 0.000 0.000 1.070 80 Y CB 0.952 39.412 38.460 -0.000 0.000 1.250 80 Y HN 0.896 nan 8.280 nan 0.000 0.425 81 R N 0.000 120.143 120.500 -0.595 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.802 56.100 -0.497 0.000 0.921 81 R CB 0.000 29.848 30.300 -0.753 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535