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 2v1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPHSVTLRGP SPWGFRLVGG RDFSAPLTIS RVHAGSKAAL AALCPGDLIQ DATA SEQUENCE AINGESTELM THLEAQNRIK GCHDHLTLSV SRPEGESDL 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 P HA 0.539 nan 4.420 nan 0.000 0.271 2 P C -0.948 176.350 177.300 -0.004 0.000 1.218 2 P CA 0.176 63.257 63.100 -0.033 0.000 0.780 2 P CB 0.347 31.998 31.700 -0.080 0.000 0.901 3 H N -1.203 117.840 119.070 -0.045 0.000 2.710 3 H HA 0.483 5.042 4.556 0.005 0.000 0.361 3 H C -0.952 174.345 175.328 -0.053 0.000 1.175 3 H CA -0.923 55.099 56.048 -0.043 0.000 1.206 3 H CB 1.383 31.121 29.762 -0.040 0.000 1.750 3 H HN 0.330 nan 8.280 nan 0.000 0.553 4 S N 0.922 116.634 115.700 0.020 0.000 2.499 4 S HA 0.423 4.896 4.470 0.004 0.000 0.279 4 S C -0.700 173.910 174.600 0.016 0.000 1.219 4 S CA -0.628 57.546 58.200 -0.043 0.000 1.062 4 S CB 0.113 63.300 63.200 -0.021 0.000 0.978 4 S HN 0.432 nan 8.310 nan 0.000 0.489 5 V N 5.105 124.980 119.914 -0.065 0.000 2.483 5 V HA 0.439 4.561 4.120 0.004 0.000 0.297 5 V C -0.188 175.870 176.094 -0.060 0.000 1.027 5 V CA -0.684 61.597 62.300 -0.031 0.000 0.855 5 V CB 1.858 33.639 31.823 -0.070 0.000 0.995 5 V HN 0.917 nan 8.190 nan 0.000 0.424 6 T N 6.699 121.242 114.554 -0.018 0.000 2.779 6 T HA 0.651 5.003 4.350 0.004 0.000 0.280 6 T C -0.405 174.325 174.700 0.049 0.000 0.987 6 T CA -0.321 61.777 62.100 -0.004 0.000 0.966 6 T CB 0.860 69.733 68.868 0.008 0.000 0.933 6 T HN 0.345 nan 8.240 nan 0.000 0.442 7 L N 2.924 124.159 121.223 0.019 0.000 2.322 7 L HA 0.572 4.914 4.340 0.004 0.000 0.281 7 L C 0.562 177.558 176.870 0.210 0.000 1.014 7 L CA -1.048 53.853 54.840 0.103 0.000 0.815 7 L CB 1.729 43.822 42.059 0.057 0.000 1.247 7 L HN 0.437 nan 8.230 nan 0.000 0.421 8 R N 1.385 122.019 120.500 0.223 0.000 2.298 8 R HA 0.382 4.724 4.340 0.004 0.000 0.310 8 R C 0.252 176.674 176.300 0.204 0.000 1.068 8 R CA -0.182 55.953 56.100 0.059 0.000 0.957 8 R CB 1.113 31.427 30.300 0.023 0.000 1.003 8 R HN 0.838 nan 8.270 nan 0.000 0.454 9 G N 4.308 113.186 108.800 0.131 0.000 2.621 9 G HA2 0.306 4.268 3.960 0.004 0.000 0.271 9 G HA3 0.306 4.268 3.960 0.004 0.000 0.271 9 G C -2.289 172.568 174.900 -0.070 0.000 1.236 9 G CA -1.032 44.134 45.100 0.110 0.000 0.958 9 G HN 0.511 nan 8.290 nan 0.000 0.512 10 P HA 0.266 nan 4.420 nan 0.000 0.279 10 P C 0.294 177.195 177.300 -0.666 0.000 1.276 10 P CA -0.603 62.321 63.100 -0.293 0.000 0.801 10 P CB 0.824 32.399 31.700 -0.207 0.000 1.127 11 S N -0.499 114.589 115.700 -1.020 0.000 2.596 11 S HA 0.309 4.782 4.470 0.004 0.000 0.260 11 S C -2.082 172.153 174.600 -0.609 0.000 1.336 11 S CA -0.703 56.713 58.200 -1.306 0.000 0.993 11 S CB -1.646 60.767 63.200 -1.311 0.000 0.923 11 S HN 0.289 nan 8.310 nan 0.000 0.567 12 P HA 0.104 nan 4.420 nan 0.000 0.266 12 P C -0.315 176.710 177.300 -0.458 0.000 1.195 12 P CA -0.206 62.617 63.100 -0.462 0.000 0.768 12 P CB 0.174 31.747 31.700 -0.212 0.000 0.838 13 W N 1.361 122.628 121.300 -0.055 0.000 2.523 13 W HA 0.222 4.883 4.660 0.002 0.000 0.278 13 W C 1.442 178.028 176.519 0.111 0.000 1.236 13 W CA 0.363 57.728 57.345 0.034 0.000 1.306 13 W CB -0.187 29.309 29.460 0.060 0.000 1.101 13 W HN 0.621 nan 8.180 nan 0.000 0.577 14 G N 0.196 109.134 108.800 0.229 0.000 2.135 14 G HA2 -0.227 3.735 3.960 0.004 0.000 0.183 14 G HA3 -0.227 3.735 3.960 0.004 0.000 0.183 14 G C -0.450 174.590 174.900 0.233 0.000 1.004 14 G CA -0.223 45.057 45.100 0.301 0.000 0.677 14 G HN 0.337 nan 8.290 nan 0.000 0.512 15 F N -0.866 119.138 119.950 0.090 0.000 2.603 15 F HA 0.900 5.429 4.527 0.004 0.000 0.317 15 F C -0.136 175.653 175.800 -0.018 0.000 1.066 15 F CA -2.008 55.955 58.000 -0.061 0.000 0.941 15 F CB 1.174 40.164 39.000 -0.017 0.000 1.291 15 F HN 0.043 nan 8.300 nan 0.000 0.472 16 R N 1.784 122.344 120.500 0.100 0.000 2.540 16 R HA 0.718 5.061 4.340 0.004 0.000 0.287 16 R C -1.746 174.689 176.300 0.226 0.000 0.980 16 R CA -1.137 55.020 56.100 0.095 0.000 0.966 16 R CB 2.024 32.351 30.300 0.045 0.000 1.106 16 R HN 0.654 nan 8.270 nan 0.000 0.480 17 L N 2.626 123.960 121.223 0.185 0.000 2.386 17 L HA 0.507 4.849 4.340 0.004 0.000 0.271 17 L C -0.787 176.195 176.870 0.186 0.000 0.993 17 L CA -0.721 54.233 54.840 0.190 0.000 0.819 17 L CB 2.155 44.313 42.059 0.164 0.000 1.294 17 L HN 0.500 nan 8.230 nan 0.000 0.414 18 V N 1.127 121.108 119.914 0.111 0.000 3.126 18 V HA 1.105 5.228 4.120 0.004 0.000 0.314 18 V C 0.167 176.278 176.094 0.029 0.000 1.138 18 V CA -0.039 62.277 62.300 0.025 0.000 1.034 18 V CB 0.993 32.766 31.823 -0.083 0.000 1.075 18 V HN 1.365 nan 8.190 nan 0.000 0.442 19 G N -0.329 108.408 108.800 -0.105 0.000 2.627 19 G HA2 0.530 4.493 3.960 0.004 0.000 0.214 19 G HA3 0.530 4.493 3.960 0.004 0.000 0.214 19 G C 0.408 175.444 174.900 0.227 0.000 1.331 19 G CA -0.044 45.072 45.100 0.027 0.000 0.891 19 G HN 3.196 nan 8.290 nan 0.000 0.539 20 G N -1.932 107.012 108.800 0.241 0.000 2.357 20 G HA2 0.483 4.446 3.960 0.004 0.000 0.643 20 G HA3 0.483 4.446 3.960 0.004 0.000 0.643 20 G C 0.488 175.532 174.900 0.240 0.000 1.358 20 G CA 0.560 45.817 45.100 0.261 0.000 0.986 20 G HN 1.523 nan 8.290 nan 0.000 0.620 21 R N -0.053 120.540 120.500 0.156 0.000 2.105 21 R HA -0.139 4.204 4.340 0.004 0.000 0.239 21 R C 2.121 178.462 176.300 0.069 0.000 1.135 21 R CA 2.469 58.626 56.100 0.095 0.000 0.967 21 R CB -0.277 30.059 30.300 0.060 0.000 0.861 21 R HN 0.644 nan 8.270 nan 0.000 0.442 22 D N -0.877 119.560 120.400 0.062 0.000 2.363 22 D HA -0.143 4.500 4.640 0.004 0.000 0.226 22 D C 0.701 176.803 176.300 -0.329 0.000 1.020 22 D CA 0.591 54.522 54.000 -0.116 0.000 0.892 22 D CB -0.184 40.519 40.800 -0.162 0.000 0.900 22 D HN 0.326 nan 8.370 nan 0.000 0.531 23 F N 0.398 120.366 119.950 0.029 0.000 2.661 23 F HA 0.211 4.741 4.527 0.005 0.000 0.306 23 F C 0.677 176.487 175.800 0.017 0.000 1.094 23 F CA -0.437 57.574 58.000 0.017 0.000 1.254 23 F CB 0.293 39.304 39.000 0.018 0.000 1.040 23 F HN -0.262 nan 8.300 nan 0.000 0.562 24 S N 0.842 116.619 115.700 0.127 0.000 3.581 24 S HA -0.064 4.409 4.470 0.004 0.000 0.354 24 S C 0.053 174.711 174.600 0.096 0.000 1.059 24 S CA 0.463 58.713 58.200 0.082 0.000 1.060 24 S CB -1.635 61.595 63.200 0.049 0.000 0.908 24 S HN 0.626 nan 8.310 nan 0.000 0.475 25 A N 0.344 123.238 122.820 0.124 0.000 2.589 25 A HA 0.792 5.114 4.320 0.004 0.000 0.296 25 A C -2.959 174.677 177.584 0.086 0.000 1.062 25 A CA -1.531 50.563 52.037 0.095 0.000 0.686 25 A CB 1.312 20.371 19.000 0.099 0.000 1.282 25 A HN 0.092 nan 8.150 nan 0.000 0.404 26 P HA 0.298 nan 4.420 nan 0.000 0.272 26 P C -0.392 176.930 177.300 0.038 0.000 1.230 26 P CA -0.288 62.834 63.100 0.038 0.000 0.788 26 P CB 0.579 32.289 31.700 0.016 0.000 0.949 27 L N 2.263 123.503 121.223 0.029 0.000 2.500 27 L HA 0.177 4.520 4.340 0.004 0.000 0.272 27 L C -0.046 176.818 176.870 -0.009 0.000 1.149 27 L CA 1.476 56.326 54.840 0.017 0.000 0.897 27 L CB -0.615 41.443 42.059 -0.001 0.000 1.178 27 L HN 0.387 nan 8.230 nan 0.000 0.473 28 T N 5.594 120.147 114.554 -0.002 0.000 2.893 28 T HA 0.495 4.847 4.350 0.004 0.000 0.293 28 T C -0.069 174.626 174.700 -0.008 0.000 1.027 28 T CA -0.537 61.552 62.100 -0.019 0.000 0.988 28 T CB 1.199 70.060 68.868 -0.010 0.000 1.043 28 T HN 0.312 nan 8.240 nan 0.000 0.461 29 I N 2.786 123.330 120.570 -0.044 0.000 2.533 29 I HA 0.065 4.237 4.170 0.004 0.000 0.284 29 I C 1.535 177.655 176.117 0.004 0.000 1.109 29 I CA 0.218 61.506 61.300 -0.020 0.000 1.412 29 I CB 1.120 39.051 38.000 -0.114 0.000 1.396 29 I HN 0.857 nan 8.210 nan 0.000 0.543 30 S N 5.409 121.131 115.700 0.036 0.000 2.502 30 S HA 0.297 4.769 4.470 0.004 0.000 0.228 30 S C 0.689 175.290 174.600 0.003 0.000 1.061 30 S CA -0.247 57.962 58.200 0.015 0.000 0.935 30 S CB 0.383 63.592 63.200 0.016 0.000 0.809 30 S HN 0.580 nan 8.310 nan 0.000 0.510 31 R N -0.052 120.446 120.500 -0.003 0.000 2.740 31 R HA 0.772 5.115 4.340 0.004 0.000 0.273 31 R C -2.031 174.204 176.300 -0.108 0.000 0.998 31 R CA -0.422 55.645 56.100 -0.055 0.000 0.900 31 R CB 2.411 32.669 30.300 -0.069 0.000 1.223 31 R HN 0.148 nan 8.270 nan 0.000 0.466 32 V N 3.132 122.971 119.914 -0.125 0.000 2.577 32 V HA 0.360 4.482 4.120 0.004 0.000 0.303 32 V C -0.668 175.345 176.094 -0.135 0.000 1.042 32 V CA -1.009 61.218 62.300 -0.122 0.000 0.872 32 V CB 1.649 33.469 31.823 -0.006 0.000 0.998 32 V HN 0.696 nan 8.190 nan 0.000 0.423 33 H N 3.022 122.149 119.070 0.095 0.000 2.767 33 H HA 0.446 5.004 4.556 0.004 0.000 0.316 33 H C 0.618 175.981 175.328 0.058 0.000 1.059 33 H CA 0.106 56.191 56.048 0.062 0.000 1.461 33 H CB 1.252 31.043 29.762 0.049 0.000 1.475 33 H HN 0.840 nan 8.280 nan 0.000 0.531 34 A N 2.090 125.004 122.820 0.157 0.000 2.540 34 A HA 0.367 4.690 4.320 0.004 0.000 0.239 34 A C 1.529 179.169 177.584 0.093 0.000 1.061 34 A CA 0.604 52.700 52.037 0.097 0.000 0.758 34 A CB -0.435 18.608 19.000 0.071 0.000 0.991 34 A HN 1.031 nan 8.150 nan 0.000 0.502 35 G N 1.244 110.089 108.800 0.075 0.000 2.179 35 G HA2 -0.206 3.757 3.960 0.004 0.000 0.260 35 G HA3 -0.206 3.757 3.960 0.004 0.000 0.260 35 G C 0.650 175.596 174.900 0.076 0.000 0.977 35 G CA 1.124 46.262 45.100 0.063 0.000 0.641 35 G HN 2.141 nan 8.290 nan 0.000 0.533 36 S N -0.707 115.057 115.700 0.108 0.000 2.681 36 S HA 0.619 5.092 4.470 0.004 0.000 0.270 36 S C 1.316 175.997 174.600 0.135 0.000 1.209 36 S CA 0.336 58.613 58.200 0.130 0.000 0.988 36 S CB 1.428 64.741 63.200 0.189 0.000 1.006 36 S HN 0.307 nan 8.310 nan 0.000 0.558 37 K N 0.460 120.962 120.400 0.170 0.000 2.057 37 K HA -0.059 4.264 4.320 0.004 0.000 0.207 37 K C 2.417 179.138 176.600 0.202 0.000 1.049 37 K CA 1.329 57.734 56.287 0.198 0.000 0.931 37 K CB -0.739 31.933 32.500 0.287 0.000 0.714 37 K HN 0.702 nan 8.250 nan 0.000 0.440 38 A N 1.475 124.447 122.820 0.254 0.000 1.933 38 A HA -0.139 4.183 4.320 0.004 0.000 0.218 38 A C 2.355 180.008 177.584 0.114 0.000 1.175 38 A CA 1.886 54.048 52.037 0.207 0.000 0.628 38 A CB -0.681 18.516 19.000 0.329 0.000 0.814 38 A HN 0.343 nan 8.150 nan 0.000 0.444 39 A N -0.664 122.225 122.820 0.114 0.000 1.930 39 A HA 0.009 4.331 4.320 0.004 0.000 0.217 39 A C 2.079 179.700 177.584 0.062 0.000 1.175 39 A CA 1.608 53.690 52.037 0.076 0.000 0.627 39 A CB -0.547 18.500 19.000 0.079 0.000 0.815 39 A HN 0.643 nan 8.150 nan 0.000 0.443 40 L N -0.242 121.026 121.223 0.074 0.000 2.131 40 L HA -0.021 4.321 4.340 0.004 0.000 0.210 40 L C 2.431 179.332 176.870 0.052 0.000 1.092 40 L CA 1.976 56.853 54.840 0.061 0.000 0.759 40 L CB -0.555 41.546 42.059 0.071 0.000 0.903 40 L HN 0.318 nan 8.230 nan 0.000 0.435 41 A N -0.811 122.045 122.820 0.059 0.000 2.235 41 A HA 0.402 4.725 4.320 0.004 0.000 0.208 41 A C 1.514 179.119 177.584 0.034 0.000 1.172 41 A CA 0.721 52.786 52.037 0.047 0.000 0.786 41 A CB -0.905 18.121 19.000 0.044 0.000 0.804 41 A HN 1.044 nan 8.150 nan 0.000 0.479 42 A N -1.698 121.138 122.820 0.027 0.000 2.872 42 A HA -0.156 4.167 4.320 0.004 0.000 0.273 42 A C 0.243 177.833 177.584 0.011 0.000 1.442 42 A CA 0.882 52.928 52.037 0.014 0.000 0.801 42 A CB -2.577 16.422 19.000 -0.002 0.000 1.031 42 A HN 0.529 nan 8.150 nan 0.000 0.582 43 L N -1.094 120.129 121.223 0.001 0.000 2.426 43 L HA 0.349 4.692 4.340 0.004 0.000 0.271 43 L C 0.710 177.564 176.870 -0.028 0.000 1.169 43 L CA -0.142 54.674 54.840 -0.038 0.000 0.836 43 L CB 0.972 42.962 42.059 -0.114 0.000 1.112 43 L HN 0.540 nan 8.230 nan 0.000 0.465 44 C N 2.470 121.748 119.300 -0.036 0.000 2.994 44 C HA 0.452 4.914 4.460 0.004 0.000 0.304 44 C C -2.396 172.575 174.990 -0.033 0.000 1.273 44 C CA -1.491 57.512 59.018 -0.024 0.000 1.537 44 C CB 2.126 29.859 27.740 -0.013 0.000 2.001 44 C HN 0.505 nan 8.230 nan 0.000 0.471 45 P HA 0.225 nan 4.420 nan 0.000 0.261 45 P C 0.804 178.093 177.300 -0.019 0.000 1.173 45 P CA 2.118 65.207 63.100 -0.018 0.000 0.760 45 P CB 0.151 31.845 31.700 -0.010 0.000 0.783 46 G N 2.059 110.846 108.800 -0.022 0.000 2.234 46 G HA2 -0.185 3.778 3.960 0.004 0.000 0.235 46 G HA3 -0.185 3.778 3.960 0.004 0.000 0.235 46 G C -0.071 174.811 174.900 -0.030 0.000 0.997 46 G CA -0.354 44.734 45.100 -0.020 0.000 0.623 46 G HN 0.497 nan 8.290 nan 0.000 0.514 47 D N 0.899 121.272 120.400 -0.045 0.000 2.414 47 D HA 0.461 5.104 4.640 0.004 0.000 0.242 47 D C 0.941 177.192 176.300 -0.082 0.000 1.129 47 D CA 0.213 54.176 54.000 -0.061 0.000 0.885 47 D CB 0.847 41.600 40.800 -0.079 0.000 1.198 47 D HN 0.349 nan 8.370 nan 0.000 0.437 48 L N 2.589 123.765 121.223 -0.079 0.000 2.275 48 L HA 0.383 4.725 4.340 0.004 0.000 0.288 48 L C 0.384 177.183 176.870 -0.118 0.000 1.046 48 L CA -0.649 54.144 54.840 -0.079 0.000 0.805 48 L CB 0.969 42.996 42.059 -0.054 0.000 1.193 48 L HN 0.175 nan 8.230 nan 0.000 0.426 49 I N 3.727 124.226 120.570 -0.119 0.000 2.281 49 I HA 0.085 4.257 4.170 0.004 0.000 0.293 49 I C 0.910 176.969 176.117 -0.097 0.000 1.085 49 I CA 0.063 61.279 61.300 -0.140 0.000 1.257 49 I CB 1.001 38.912 38.000 -0.148 0.000 1.430 49 I HN 0.786 nan 8.210 nan 0.000 0.489 50 Q N 4.712 124.449 119.800 -0.105 0.000 2.376 50 Q HA 0.314 4.657 4.340 0.004 0.000 0.206 50 Q C 0.385 176.344 176.000 -0.068 0.000 0.921 50 Q CA 0.198 55.956 55.803 -0.076 0.000 0.911 50 Q CB 0.866 29.559 28.738 -0.076 0.000 1.032 50 Q HN 0.779 nan 8.270 nan 0.000 0.510 51 A N 0.777 123.546 122.820 -0.085 0.000 2.594 51 A HA 0.666 4.988 4.320 0.004 0.000 0.295 51 A C -1.505 176.028 177.584 -0.084 0.000 1.071 51 A CA -0.634 51.360 52.037 -0.072 0.000 0.685 51 A CB 1.334 20.294 19.000 -0.066 0.000 1.285 51 A HN 0.159 nan 8.150 nan 0.000 0.405 52 I N 2.099 122.629 120.570 -0.066 0.000 2.411 52 I HA 0.298 4.470 4.170 0.004 0.000 0.284 52 I C -0.236 175.847 176.117 -0.057 0.000 1.012 52 I CA -0.594 60.664 61.300 -0.070 0.000 1.119 52 I CB 1.485 39.457 38.000 -0.048 0.000 1.261 52 I HN 0.683 nan 8.210 nan 0.000 0.448 53 N N 5.182 123.841 118.700 -0.068 0.000 2.727 53 N HA -0.207 4.536 4.740 0.004 0.000 0.249 53 N C 0.935 176.422 175.510 -0.038 0.000 1.048 53 N CA 1.370 54.390 53.050 -0.050 0.000 0.714 53 N CB -0.866 37.603 38.487 -0.030 0.000 0.959 53 N HN 1.181 nan 8.380 nan 0.000 0.544 54 G N -0.700 108.073 108.800 -0.046 0.000 2.176 54 G HA2 -0.347 3.615 3.960 0.004 0.000 0.253 54 G HA3 -0.347 3.615 3.960 0.004 0.000 0.253 54 G C -0.183 174.698 174.900 -0.031 0.000 0.979 54 G CA 0.560 45.638 45.100 -0.037 0.000 0.641 54 G HN 0.630 nan 8.290 nan 0.000 0.530 55 E N 1.190 121.372 120.200 -0.030 0.000 2.115 55 E HA 0.536 4.888 4.350 0.004 0.000 0.282 55 E C 0.590 177.175 176.600 -0.026 0.000 0.987 55 E CA -0.058 56.329 56.400 -0.022 0.000 0.797 55 E CB 0.647 30.338 29.700 -0.015 0.000 1.086 55 E HN 0.208 nan 8.360 nan 0.000 0.397 56 S N 2.739 118.425 115.700 -0.022 0.000 2.558 56 S HA -0.060 4.413 4.470 0.004 0.000 0.293 56 S C 1.157 175.747 174.600 -0.017 0.000 1.292 56 S CA 0.481 58.667 58.200 -0.023 0.000 1.063 56 S CB 0.621 63.811 63.200 -0.017 0.000 0.831 56 S HN 0.679 nan 8.310 nan 0.000 0.499 57 T N 1.251 115.793 114.554 -0.021 0.000 3.107 57 T HA 0.170 4.523 4.350 0.004 0.000 0.249 57 T C 1.305 176.005 174.700 0.001 0.000 1.096 57 T CA 0.488 62.581 62.100 -0.012 0.000 1.012 57 T CB -0.143 68.713 68.868 -0.021 0.000 0.977 57 T HN 0.786 nan 8.240 nan 0.000 0.527 58 E N 1.225 121.425 120.200 -0.002 0.000 2.097 58 E HA -0.104 4.248 4.350 0.004 0.000 0.196 58 E C 1.430 178.039 176.600 0.016 0.000 1.000 58 E CA 1.173 57.576 56.400 0.005 0.000 0.804 58 E CB -0.185 29.515 29.700 0.000 0.000 0.740 58 E HN 0.582 nan 8.360 nan 0.000 0.454 59 L N 0.248 121.480 121.223 0.015 0.000 2.728 59 L HA 0.277 4.620 4.340 0.004 0.000 0.238 59 L C 0.425 177.312 176.870 0.029 0.000 1.143 59 L CA -0.474 54.379 54.840 0.021 0.000 0.937 59 L CB 0.263 42.330 42.059 0.014 0.000 1.225 59 L HN 0.138 nan 8.230 nan 0.000 0.507 60 M N 0.911 120.529 119.600 0.031 0.000 2.238 60 M HA 0.111 4.593 4.480 0.004 0.000 0.347 60 M C 0.913 177.254 176.300 0.068 0.000 1.173 60 M CA 0.088 55.411 55.300 0.038 0.000 1.147 60 M CB 1.122 33.736 32.600 0.025 0.000 1.547 60 M HN 0.129 nan 8.290 nan 0.000 0.455 61 T N -2.122 112.479 114.554 0.079 0.000 2.813 61 T HA 0.030 4.382 4.350 0.004 0.000 0.297 61 T C 0.941 175.745 174.700 0.173 0.000 1.036 61 T CA -0.208 61.972 62.100 0.134 0.000 1.044 61 T CB 0.620 69.555 68.868 0.112 0.000 0.993 61 T HN 0.785 nan 8.240 nan 0.000 0.535 62 H N 0.698 119.884 119.070 0.193 0.000 2.289 62 H HA -0.114 4.444 4.556 0.002 0.000 0.294 62 H C 1.872 177.271 175.328 0.119 0.000 1.095 62 H CA 2.440 58.593 56.048 0.174 0.000 1.256 62 H CB -0.313 29.621 29.762 0.286 0.000 1.359 62 H HN 0.490 nan 8.280 nan 0.000 0.487 63 L N 0.806 122.171 121.223 0.237 0.000 2.083 63 L HA -0.104 4.238 4.340 0.004 0.000 0.209 63 L C 2.007 178.912 176.870 0.059 0.000 1.083 63 L CA 1.787 56.710 54.840 0.138 0.000 0.752 63 L CB -0.550 41.596 42.059 0.144 0.000 0.899 63 L HN 0.381 nan 8.230 nan 0.000 0.433 64 E N -0.428 119.805 120.200 0.056 0.000 2.077 64 E HA -0.228 4.125 4.350 0.004 0.000 0.193 64 E C 2.184 178.790 176.600 0.011 0.000 0.989 64 E CA 1.236 57.655 56.400 0.033 0.000 0.800 64 E CB -0.306 29.416 29.700 0.035 0.000 0.746 64 E HN 0.672 nan 8.360 nan 0.000 0.452 65 A N 1.177 123.989 122.820 -0.013 0.000 1.873 65 A HA -0.267 4.055 4.320 0.004 0.000 0.215 65 A C 2.151 179.710 177.584 -0.042 0.000 1.186 65 A CA 1.639 53.654 52.037 -0.038 0.000 0.616 65 A CB -0.575 18.380 19.000 -0.074 0.000 0.823 65 A HN 0.252 nan 8.150 nan 0.000 0.442 66 Q N -0.259 119.488 119.800 -0.087 0.000 2.061 66 Q HA -0.258 4.085 4.340 0.004 0.000 0.204 66 Q C 1.679 177.685 176.000 0.011 0.000 0.984 66 Q CA 1.980 57.751 55.803 -0.053 0.000 0.846 66 Q CB -0.251 28.456 28.738 -0.052 0.000 0.902 66 Q HN 0.618 nan 8.270 nan 0.000 0.421 67 N N 0.123 118.835 118.700 0.020 0.000 2.166 67 N HA -0.129 4.614 4.740 0.004 0.000 0.186 67 N C 1.629 177.165 175.510 0.042 0.000 1.019 67 N CA 1.038 54.108 53.050 0.034 0.000 0.856 67 N CB -0.197 38.309 38.487 0.033 0.000 0.993 67 N HN 0.231 nan 8.380 nan 0.000 0.426 68 R N 0.463 120.984 120.500 0.034 0.000 2.115 68 R HA 0.130 4.472 4.340 0.004 0.000 0.226 68 R C 2.163 178.499 176.300 0.061 0.000 1.100 68 R CA 0.391 56.513 56.100 0.037 0.000 0.980 68 R CB -0.543 29.767 30.300 0.017 0.000 0.875 68 R HN 0.356 nan 8.270 nan 0.000 0.445 69 I N 0.548 121.163 120.570 0.074 0.000 2.480 69 I HA -0.150 4.023 4.170 0.004 0.000 0.251 69 I C 2.076 178.361 176.117 0.280 0.000 1.124 69 I CA 1.002 62.381 61.300 0.132 0.000 1.444 69 I CB -0.080 37.996 38.000 0.127 0.000 1.098 69 I HN 0.043 nan 8.210 nan 0.000 0.428 70 K N 0.695 121.200 120.400 0.175 0.000 2.155 70 K HA -0.029 4.294 4.320 0.004 0.000 0.203 70 K C 1.935 178.614 176.600 0.132 0.000 1.052 70 K CA 1.233 57.606 56.287 0.143 0.000 0.948 70 K CB -0.276 32.261 32.500 0.060 0.000 0.728 70 K HN 0.364 nan 8.250 nan 0.000 0.448 71 G N 0.412 109.281 108.800 0.115 0.000 2.848 71 G HA2 -0.102 3.861 3.960 0.004 0.000 0.208 71 G HA3 -0.102 3.861 3.960 0.004 0.000 0.208 71 G C 0.094 175.068 174.900 0.123 0.000 1.152 71 G CA -0.249 44.907 45.100 0.092 0.000 0.789 71 G HN 0.222 nan 8.290 nan 0.000 0.531 72 C N -0.238 119.184 119.300 0.203 0.000 2.514 72 C HA 0.631 5.094 4.460 0.004 0.000 0.392 72 C C 1.564 176.745 174.990 0.319 0.000 1.294 72 C CA 0.332 59.504 59.018 0.256 0.000 1.957 72 C CB -0.199 27.712 27.740 0.286 0.000 2.541 72 C HN 0.692 nan 8.230 nan 0.000 0.569 73 H N 1.230 120.438 119.070 0.229 0.000 2.329 73 H HA 0.214 4.772 4.556 0.004 0.000 0.285 73 H C 1.722 177.148 175.328 0.164 0.000 1.062 73 H CA 1.479 57.619 56.048 0.154 0.000 1.511 73 H CB -0.949 28.866 29.762 0.089 0.000 1.471 73 H HN 0.684 nan 8.280 nan 0.000 0.613 74 D N -0.144 120.339 120.400 0.137 0.000 2.183 74 D HA 0.260 4.902 4.640 0.004 0.000 0.205 74 D C 0.410 176.664 176.300 -0.078 0.000 0.962 74 D CA 1.018 55.048 54.000 0.050 0.000 0.849 74 D CB 0.081 40.941 40.800 0.099 0.000 0.978 74 D HN 0.776 nan 8.370 nan 0.000 0.488 75 H N -2.617 116.559 119.070 0.176 0.000 2.974 75 H HA 0.595 5.153 4.556 0.004 0.000 0.366 75 H C -1.602 173.719 175.328 -0.012 0.000 1.155 75 H CA -0.712 55.402 56.048 0.110 0.000 1.186 75 H CB 2.375 32.163 29.762 0.043 0.000 1.799 75 H HN 0.268 nan 8.280 nan 0.000 0.541 76 L N 2.091 123.215 121.223 -0.165 0.000 2.333 76 L HA 0.583 4.926 4.340 0.004 0.000 0.280 76 L C -0.823 175.894 176.870 -0.255 0.000 1.004 76 L CA 0.031 54.622 54.840 -0.415 0.000 0.820 76 L CB 1.589 42.920 42.059 -1.213 0.000 1.247 76 L HN 0.663 nan 8.230 nan 0.000 0.416 77 T N 6.349 120.803 114.554 -0.166 0.000 2.797 77 T HA 0.655 5.008 4.350 0.004 0.000 0.279 77 T C -0.472 174.136 174.700 -0.154 0.000 0.991 77 T CA -0.320 61.700 62.100 -0.134 0.000 0.979 77 T CB 0.918 69.734 68.868 -0.087 0.000 0.943 77 T HN 0.457 nan 8.240 nan 0.000 0.444 78 L N 1.955 123.076 121.223 -0.171 0.000 2.362 78 L HA 0.581 4.924 4.340 0.004 0.000 0.271 78 L C 0.016 176.771 176.870 -0.192 0.000 1.002 78 L CA -0.958 53.769 54.840 -0.188 0.000 0.818 78 L CB 2.219 44.131 42.059 -0.245 0.000 1.298 78 L HN 0.533 nan 8.230 nan 0.000 0.420 79 S N 1.669 117.261 115.700 -0.181 0.000 2.429 79 S HA 0.631 5.104 4.470 0.004 0.000 0.302 79 S C -0.344 174.106 174.600 -0.250 0.000 1.115 79 S CA -0.545 57.535 58.200 -0.201 0.000 1.095 79 S CB 1.481 64.602 63.200 -0.133 0.000 0.987 79 S HN 0.274 nan 8.310 nan 0.000 0.474 80 V N 2.706 122.385 119.914 -0.391 0.000 2.735 80 V HA 0.576 4.698 4.120 0.004 0.000 0.310 80 V C -0.190 175.702 176.094 -0.336 0.000 1.061 80 V CA -0.677 61.385 62.300 -0.397 0.000 0.913 80 V CB 2.287 33.800 31.823 -0.517 0.000 1.005 80 V HN 0.788 nan 8.190 nan 0.000 0.428 81 S N 3.240 118.847 115.700 -0.156 0.000 2.482 81 S HA 0.602 5.075 4.470 0.004 0.000 0.303 81 S C -0.200 174.393 174.600 -0.011 0.000 1.091 81 S CA -0.800 57.372 58.200 -0.047 0.000 1.057 81 S CB 1.470 64.647 63.200 -0.038 0.000 1.031 81 S HN 0.641 nan 8.310 nan 0.000 0.485 82 R N 1.631 122.157 120.500 0.043 0.000 2.615 82 R HA 0.332 4.674 4.340 0.004 0.000 0.270 82 R C -2.475 173.829 176.300 0.006 0.000 1.081 82 R CA -1.702 54.414 56.100 0.027 0.000 1.154 82 R CB -0.201 30.122 30.300 0.038 0.000 1.063 82 R HN 0.337 nan 8.270 nan 0.000 0.519 83 P HA -0.089 nan 4.420 nan 0.000 0.266 83 P C -0.684 176.616 177.300 0.000 0.000 1.193 83 P CA 0.164 63.263 63.100 -0.003 0.000 0.770 83 P CB 0.436 32.134 31.700 -0.004 0.000 0.836 84 E N 1.692 121.891 120.200 -0.001 0.000 2.465 84 E HA 0.263 4.616 4.350 0.004 0.000 0.260 84 E C 1.378 177.978 176.600 -0.001 0.000 0.980 84 E CA 1.675 58.075 56.400 -0.000 0.000 0.927 84 E CB -0.596 29.104 29.700 -0.001 0.000 0.934 84 E HN 0.686 nan 8.360 nan 0.000 0.459 85 G N 3.538 112.337 108.800 -0.001 0.000 2.176 85 G HA2 -0.323 3.640 3.960 0.004 0.000 0.253 85 G HA3 -0.323 3.640 3.960 0.004 0.000 0.253 85 G C 0.152 175.050 174.900 -0.003 0.000 0.979 85 G CA 0.291 45.390 45.100 -0.002 0.000 0.641 85 G HN 0.565 nan 8.290 nan 0.000 0.530 86 E N 0.751 120.950 120.200 -0.003 0.000 2.151 86 E HA 0.644 4.996 4.350 0.004 0.000 0.275 86 E C -0.263 176.332 176.600 -0.008 0.000 0.936 86 E CA -0.387 56.011 56.400 -0.005 0.000 0.777 86 E CB 0.981 30.678 29.700 -0.004 0.000 1.108 86 E HN 0.134 nan 8.360 nan 0.000 0.401 87 S N 2.920 118.612 115.700 -0.014 0.000 2.638 87 S HA 0.319 4.792 4.470 0.004 0.000 0.298 87 S C -1.030 173.553 174.600 -0.029 0.000 1.111 87 S CA -0.798 57.389 58.200 -0.023 0.000 1.027 87 S CB 1.369 64.556 63.200 -0.022 0.000 1.064 87 S HN 0.523 nan 8.310 nan 0.000 0.525 88 D N 1.711 122.083 120.400 -0.046 0.000 2.492 88 D HA 0.584 5.227 4.640 0.004 0.000 0.248 88 D C -0.915 175.354 176.300 -0.052 0.000 1.101 88 D CA -0.227 53.742 54.000 -0.050 0.000 0.840 88 D CB 0.790 41.548 40.800 -0.071 0.000 1.209 88 D HN 0.335 nan 8.370 nan 0.000 0.524 89 L N 0.000 121.201 121.223 -0.037 0.000 2.949 89 L HA 0.000 4.342 4.340 0.004 0.000 0.249 89 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 89 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502