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 2hld_1_H DATA FIRST_RESID 11 DATA SEQUENCE KLQFALPHET LYSXXEVTQV NLPAKSGRIG VLANHVPTVE QLLPGVVEVM DATA SEQUENCE EGSNSKKFFI SGGFATVQPD SQLCVTAIEA XPLESFSXEN IKNLLAEAKK DATA SEQUENCE NVSSSXXREA AEAAIQVEVL ENLQSV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.603 176.600 0.006 0.000 0.988 11 K CA 0.000 56.297 56.287 0.016 0.000 0.838 11 K CB 0.000 32.510 32.500 0.017 0.000 1.064 12 L N 1.127 122.361 121.223 0.017 0.000 2.365 12 L HA 0.630 4.970 4.340 -0.001 0.000 0.273 12 L C -0.350 176.558 176.870 0.062 0.000 1.000 12 L CA -0.312 54.531 54.840 0.004 0.000 0.819 12 L CB 2.409 44.436 42.059 -0.055 0.000 1.284 12 L HN 0.694 nan 8.230 nan 0.000 0.418 13 Q N 4.886 124.715 119.800 0.049 0.000 2.425 13 Q HA 0.354 4.693 4.340 -0.001 0.000 0.254 13 Q C -1.654 174.430 176.000 0.141 0.000 1.032 13 Q CA -0.416 55.442 55.803 0.092 0.000 0.798 13 Q CB 1.659 30.427 28.738 0.050 0.000 1.210 13 Q HN 0.501 nan 8.270 nan 0.000 0.491 14 F N 2.496 122.466 119.950 0.033 0.000 2.402 14 F HA 0.668 5.194 4.527 -0.001 0.000 0.355 14 F C -0.958 174.834 175.800 -0.013 0.000 1.123 14 F CA -1.664 56.340 58.000 0.008 0.000 1.021 14 F CB 1.065 40.112 39.000 0.079 0.000 1.160 14 F HN 0.479 nan 8.300 nan 0.000 0.451 15 A N 5.484 128.507 122.820 0.338 0.000 2.381 15 A HA 0.833 5.152 4.320 -0.001 0.000 0.299 15 A C -1.414 176.165 177.584 -0.009 0.000 1.049 15 A CA -0.208 51.860 52.037 0.051 0.000 0.715 15 A CB 0.777 19.797 19.000 0.034 0.000 1.222 15 A HN 1.283 nan 8.150 nan 0.000 0.428 16 L N 2.461 123.575 121.223 -0.182 0.000 2.358 16 L HA 0.919 5.259 4.340 -0.001 0.000 0.268 16 L C -1.181 175.529 176.870 -0.266 0.000 1.032 16 L CA -1.665 53.015 54.840 -0.267 0.000 0.805 16 L CB -0.068 41.697 42.059 -0.490 0.000 1.253 16 L HN 0.622 nan 8.230 nan 0.000 0.452 17 P HA -0.171 nan 4.420 nan 0.000 0.216 17 P C 1.083 178.323 177.300 -0.101 0.000 1.153 17 P CA 2.389 65.411 63.100 -0.131 0.000 0.848 17 P CB -0.085 31.580 31.700 -0.057 0.000 0.787 18 H N -1.778 117.278 119.070 -0.023 0.000 2.465 18 H HA 0.338 4.893 4.556 -0.001 0.000 0.289 18 H C 0.430 175.734 175.328 -0.040 0.000 1.022 18 H CA 0.275 56.307 56.048 -0.026 0.000 1.340 18 H CB -0.319 29.431 29.762 -0.020 0.000 1.437 18 H HN 0.085 nan 8.280 nan 0.000 0.539 19 E N 1.110 121.226 120.200 -0.141 0.000 2.278 19 E HA 0.235 4.584 4.350 -0.001 0.000 0.272 19 E C -0.963 175.527 176.600 -0.183 0.000 0.890 19 E CA -0.765 55.593 56.400 -0.070 0.000 0.770 19 E CB 1.395 31.124 29.700 0.049 0.000 1.212 19 E HN 0.361 nan 8.360 nan 0.000 0.415 20 T N 2.418 116.893 114.554 -0.131 0.000 2.814 20 T HA 0.285 4.634 4.350 -0.001 0.000 0.297 20 T C 1.029 175.608 174.700 -0.202 0.000 0.956 20 T CA -0.424 61.591 62.100 -0.141 0.000 1.123 20 T CB 0.381 69.208 68.868 -0.069 0.000 0.902 20 T HN 0.523 nan 8.240 nan 0.000 0.528 21 L N 1.978 123.017 121.223 -0.307 0.000 2.253 21 L HA 0.218 4.558 4.340 -0.001 0.000 0.205 21 L C 1.313 177.912 176.870 -0.452 0.000 1.078 21 L CA 0.563 55.125 54.840 -0.463 0.000 0.805 21 L CB -0.107 41.426 42.059 -0.877 0.000 0.963 21 L HN 0.722 nan 8.230 nan 0.000 0.459 22 Y N -1.883 118.388 120.300 -0.048 0.000 2.515 22 Y HA 0.203 4.753 4.550 -0.001 0.000 0.267 22 Y C 1.544 177.471 175.900 0.045 0.000 1.058 22 Y CA -0.321 57.807 58.100 0.045 0.000 1.231 22 Y CB 0.545 39.084 38.460 0.131 0.000 1.350 22 Y HN -0.103 nan 8.280 nan 0.000 0.554 27 V N 1.779 121.702 119.914 0.014 0.000 2.925 27 V HA 0.731 4.850 4.120 -0.001 0.000 0.311 27 V C 1.383 177.475 176.094 -0.003 0.000 1.104 27 V CA 0.300 62.599 62.300 -0.001 0.000 0.954 27 V CB 2.386 34.182 31.823 -0.044 0.000 1.022 27 V HN 1.268 nan 8.190 nan 0.000 0.427 28 T N 0.248 114.801 114.554 -0.002 0.000 3.010 28 T HA 0.184 4.534 4.350 -0.001 0.000 0.252 28 T C 0.429 175.125 174.700 -0.006 0.000 1.047 28 T CA 0.473 62.574 62.100 0.001 0.000 1.140 28 T CB 0.278 69.151 68.868 0.008 0.000 0.885 28 T HN 0.552 nan 8.240 nan 0.000 0.464 29 Q N 0.203 119.992 119.800 -0.017 0.000 2.352 29 Q HA 0.562 4.902 4.340 -0.001 0.000 0.270 29 Q C -2.415 173.556 176.000 -0.048 0.000 1.006 29 Q CA -0.720 55.069 55.803 -0.024 0.000 0.880 29 Q CB 2.532 31.265 28.738 -0.008 0.000 1.392 29 Q HN 0.201 nan 8.270 nan 0.000 0.401 30 V N 3.002 122.874 119.914 -0.070 0.000 2.540 30 V HA 0.565 4.685 4.120 -0.001 0.000 0.302 30 V C -0.869 175.174 176.094 -0.084 0.000 1.035 30 V CA -0.963 61.279 62.300 -0.098 0.000 0.873 30 V CB 1.942 33.666 31.823 -0.165 0.000 0.992 30 V HN 0.728 nan 8.190 nan 0.000 0.428 31 N N 4.266 122.930 118.700 -0.060 0.000 2.417 31 N HA 0.750 5.490 4.740 -0.001 0.000 0.274 31 N C -1.035 174.436 175.510 -0.064 0.000 0.987 31 N CA -0.331 52.691 53.050 -0.048 0.000 0.912 31 N CB 1.689 40.169 38.487 -0.011 0.000 1.177 31 N HN 0.594 nan 8.380 nan 0.000 0.490 32 L N 1.993 123.163 121.223 -0.089 0.000 2.342 32 L HA 0.665 5.004 4.340 -0.001 0.000 0.271 32 L C -2.174 174.648 176.870 -0.080 0.000 1.008 32 L CA -2.012 52.761 54.840 -0.112 0.000 0.818 32 L CB 2.344 44.305 42.059 -0.164 0.000 1.296 32 L HN 0.320 nan 8.230 nan 0.000 0.427 33 P HA 0.253 nan 4.420 nan 0.000 0.241 33 P C -0.350 176.896 177.300 -0.089 0.000 1.780 33 P CA -0.173 62.891 63.100 -0.061 0.000 1.111 33 P CB 0.922 32.596 31.700 -0.044 0.000 1.852 34 A N 3.389 126.157 122.820 -0.088 0.000 2.267 34 A HA 0.408 4.728 4.320 -0.001 0.000 0.276 34 A C 2.143 179.669 177.584 -0.097 0.000 1.336 34 A CA 0.564 52.537 52.037 -0.106 0.000 0.815 34 A CB -0.634 18.312 19.000 -0.090 0.000 1.256 34 A HN 0.331 nan 8.150 nan 0.000 0.512 35 K N -1.626 118.713 120.400 -0.102 0.000 2.052 35 K HA -0.180 4.139 4.320 -0.001 0.000 0.215 35 K C 2.318 178.883 176.600 -0.059 0.000 1.053 35 K CA 3.619 59.852 56.287 -0.089 0.000 0.934 35 K CB -1.635 30.821 32.500 -0.073 0.000 0.717 35 K HN 1.496 nan 8.250 nan 0.000 0.450 36 S N -1.045 114.630 115.700 -0.042 0.000 2.691 36 S HA 0.521 4.991 4.470 -0.001 0.000 0.241 36 S C 1.260 175.848 174.600 -0.021 0.000 1.077 36 S CA 0.831 59.015 58.200 -0.027 0.000 0.900 36 S CB 0.507 63.696 63.200 -0.019 0.000 0.805 36 S HN 1.094 nan 8.310 nan 0.000 0.529 37 G N 0.600 109.387 108.800 -0.022 0.000 2.642 37 G HA2 0.559 4.518 3.960 -0.001 0.000 0.293 37 G HA3 0.559 4.518 3.960 -0.001 0.000 0.293 37 G C -1.024 173.864 174.900 -0.020 0.000 1.341 37 G CA -0.864 44.227 45.100 -0.015 0.000 0.916 37 G HN 0.324 nan 8.290 nan 0.000 0.474 38 R N -0.360 120.133 120.500 -0.012 0.000 2.697 38 R HA 0.197 4.537 4.340 -0.001 0.000 0.265 38 R C -0.447 175.843 176.300 -0.017 0.000 1.009 38 R CA 0.258 56.349 56.100 -0.015 0.000 1.099 38 R CB 0.359 30.658 30.300 -0.002 0.000 0.965 38 R HN 0.220 nan 8.270 nan 0.000 0.428 39 I N 0.327 120.880 120.570 -0.029 0.000 2.686 39 I HA 0.301 4.471 4.170 -0.001 0.000 0.295 39 I C 0.312 176.409 176.117 -0.033 0.000 1.114 39 I CA -0.477 60.807 61.300 -0.027 0.000 1.038 39 I CB 2.026 39.996 38.000 -0.049 0.000 1.238 39 I HN 0.731 nan 8.210 nan 0.000 0.420 40 G N 4.216 113.012 108.800 -0.007 0.000 2.415 40 G HA2 0.608 4.567 3.960 -0.001 0.000 0.327 40 G HA3 0.608 4.567 3.960 -0.001 0.000 0.327 40 G C -1.227 173.676 174.900 0.006 0.000 1.182 40 G CA -0.360 44.735 45.100 -0.008 0.000 0.924 40 G HN 0.282 nan 8.290 nan 0.000 0.470 41 V N 3.648 123.541 119.914 -0.035 0.000 2.376 41 V HA 0.378 4.498 4.120 -0.001 0.000 0.287 41 V C 0.140 176.240 176.094 0.011 0.000 1.015 41 V CA -0.455 61.822 62.300 -0.039 0.000 0.834 41 V CB 0.907 32.604 31.823 -0.211 0.000 1.001 41 V HN 0.613 nan 8.190 nan 0.000 0.428 42 L N 2.861 124.132 121.223 0.081 0.000 2.416 42 L HA 0.553 4.892 4.340 -0.001 0.000 0.263 42 L C 1.955 178.854 176.870 0.048 0.000 1.065 42 L CA -0.136 54.733 54.840 0.049 0.000 0.798 42 L CB 0.839 42.925 42.059 0.045 0.000 1.267 42 L HN 0.642 nan 8.230 nan 0.000 0.467 43 A N 0.271 123.108 122.820 0.028 0.000 2.042 43 A HA -0.135 4.185 4.320 -0.001 0.000 0.222 43 A C 0.602 178.205 177.584 0.031 0.000 1.167 43 A CA 1.559 53.610 52.037 0.023 0.000 0.649 43 A CB -0.576 18.433 19.000 0.015 0.000 0.809 43 A HN 0.705 nan 8.150 nan 0.000 0.457 44 N N -0.482 118.240 118.700 0.037 0.000 2.524 44 N HA 0.402 5.141 4.740 -0.001 0.000 0.261 44 N C -1.444 174.102 175.510 0.061 0.000 0.998 44 N CA -0.176 52.896 53.050 0.037 0.000 0.915 44 N CB 1.048 39.541 38.487 0.010 0.000 1.187 44 N HN 0.543 nan 8.380 nan 0.000 0.507 45 H N 0.169 119.230 119.070 -0.014 0.000 2.589 45 H HA 0.397 4.953 4.556 -0.001 0.000 0.351 45 H C -0.574 174.746 175.328 -0.013 0.000 1.074 45 H CA -0.654 55.385 56.048 -0.015 0.000 1.203 45 H CB 1.284 31.034 29.762 -0.021 0.000 1.558 45 H HN 0.079 nan 8.280 nan 0.000 0.522 46 V N 7.324 127.203 119.914 -0.057 0.000 2.493 46 V HA 0.028 4.148 4.120 -0.001 0.000 0.292 46 V C -1.872 174.325 176.094 0.173 0.000 1.016 46 V CA -0.955 61.361 62.300 0.027 0.000 1.097 46 V CB 0.213 32.002 31.823 -0.057 0.000 0.947 46 V HN 0.859 nan 8.190 nan 0.000 0.479 47 P HA -0.040 nan 4.420 nan 0.000 0.257 47 P C -0.275 177.076 177.300 0.085 0.000 1.144 47 P CA 0.925 64.074 63.100 0.081 0.000 0.761 47 P CB 0.049 31.775 31.700 0.042 0.000 0.734 48 T N 2.055 116.651 114.554 0.071 0.000 2.896 48 T HA 0.514 4.864 4.350 -0.001 0.000 0.297 48 T C -0.659 174.057 174.700 0.026 0.000 1.108 48 T CA -0.525 61.606 62.100 0.053 0.000 1.004 48 T CB 1.574 70.481 68.868 0.065 0.000 1.159 48 T HN -0.074 nan 8.240 nan 0.000 0.499 49 V N 1.618 121.555 119.914 0.039 0.000 2.443 49 V HA 0.808 4.928 4.120 -0.001 0.000 0.293 49 V C -0.101 176.031 176.094 0.064 0.000 1.021 49 V CA -0.563 61.778 62.300 0.069 0.000 0.848 49 V CB 1.071 32.951 31.823 0.096 0.000 0.998 49 V HN 1.134 nan 8.190 nan 0.000 0.424 50 E N 3.075 123.293 120.200 0.030 0.000 2.272 50 E HA 0.689 5.039 4.350 -0.001 0.000 0.269 50 E C -0.521 175.904 176.600 -0.290 0.000 0.877 50 E CA -0.922 55.426 56.400 -0.085 0.000 0.755 50 E CB 1.688 31.326 29.700 -0.102 0.000 1.192 50 E HN 0.717 nan 8.360 nan 0.000 0.422 51 Q N -0.070 119.402 119.800 -0.547 0.000 2.540 51 Q HA 0.458 4.798 4.340 -0.001 0.000 0.256 51 Q C -0.184 175.521 176.000 -0.491 0.000 1.084 51 Q CA 0.467 55.717 55.803 -0.922 0.000 0.956 51 Q CB 0.447 28.792 28.738 -0.655 0.000 1.303 51 Q HN 0.636 nan 8.270 nan 0.000 0.509 52 L N 1.339 122.301 121.223 -0.435 0.000 2.349 52 L HA 0.616 4.955 4.340 -0.001 0.000 0.278 52 L C -0.221 176.530 176.870 -0.199 0.000 0.996 52 L CA -0.840 53.850 54.840 -0.250 0.000 0.825 52 L CB 0.818 42.758 42.059 -0.199 0.000 1.243 52 L HN 0.513 nan 8.230 nan 0.000 0.412 53 L N 2.893 124.025 121.223 -0.151 0.000 2.439 53 L HA 0.572 4.912 4.340 -0.001 0.000 0.261 53 L C -2.048 174.755 176.870 -0.113 0.000 1.153 53 L CA -1.674 53.101 54.840 -0.108 0.000 0.808 53 L CB -0.772 41.244 42.059 -0.072 0.000 1.126 53 L HN 0.462 nan 8.230 nan 0.000 0.460 54 P HA 0.328 nan 4.420 nan 0.000 0.252 54 P C 0.310 177.513 177.300 -0.163 0.000 1.635 54 P CA 0.905 63.907 63.100 -0.162 0.000 1.206 54 P CB -0.316 31.355 31.700 -0.048 0.000 1.911 55 G N 0.609 109.265 108.800 -0.241 0.000 3.021 55 G HA2 0.649 4.609 3.960 -0.001 0.000 0.290 55 G HA3 0.649 4.609 3.960 -0.001 0.000 0.290 55 G C -1.029 173.851 174.900 -0.032 0.000 1.291 55 G CA -0.486 44.607 45.100 -0.011 0.000 0.834 55 G HN 0.315 nan 8.290 nan 0.000 0.564 56 V N -0.524 119.495 119.914 0.175 0.000 2.509 56 V HA 0.691 4.811 4.120 -0.001 0.000 0.284 56 V C -0.137 176.038 176.094 0.134 0.000 1.047 56 V CA -0.810 61.622 62.300 0.219 0.000 0.952 56 V CB 1.511 33.477 31.823 0.239 0.000 0.988 56 V HN 0.525 nan 8.190 nan 0.000 0.469 57 V N 4.856 124.893 119.914 0.205 0.000 2.448 57 V HA 0.513 4.632 4.120 -0.001 0.000 0.295 57 V C -0.156 176.112 176.094 0.290 0.000 1.025 57 V CA -0.582 61.824 62.300 0.177 0.000 0.859 57 V CB 1.510 33.397 31.823 0.107 0.000 0.988 57 V HN 1.017 nan 8.190 nan 0.000 0.431 58 E N 4.249 124.541 120.200 0.153 0.000 2.186 58 E HA 0.669 5.019 4.350 -0.001 0.000 0.255 58 E C -0.799 175.850 176.600 0.082 0.000 0.881 58 E CA -0.557 55.928 56.400 0.141 0.000 0.752 58 E CB 1.693 31.439 29.700 0.076 0.000 1.176 58 E HN 0.741 nan 8.360 nan 0.000 0.421 59 V N 4.328 124.317 119.914 0.125 0.000 2.607 59 V HA 0.436 4.555 4.120 -0.001 0.000 0.289 59 V C -0.043 176.063 176.094 0.021 0.000 1.053 59 V CA -0.231 62.064 62.300 -0.008 0.000 0.996 59 V CB 1.279 32.992 31.823 -0.183 0.000 0.995 59 V HN 0.650 nan 8.190 nan 0.000 0.476 60 M N 3.842 123.436 119.600 -0.010 0.000 2.311 60 M HA 0.548 5.027 4.480 -0.001 0.000 0.325 60 M C -0.657 175.655 176.300 0.019 0.000 1.061 60 M CA -0.378 54.931 55.300 0.014 0.000 0.957 60 M CB 1.249 33.853 32.600 0.007 0.000 1.646 60 M HN 0.771 nan 8.290 nan 0.000 0.434 61 E N 1.589 121.814 120.200 0.041 0.000 2.489 61 E HA 0.542 4.892 4.350 -0.001 0.000 0.232 61 E C 0.651 177.273 176.600 0.037 0.000 0.990 61 E CA -0.269 56.159 56.400 0.046 0.000 0.768 61 E CB 0.985 30.730 29.700 0.075 0.000 1.270 61 E HN 0.987 nan 8.360 nan 0.000 0.423 62 G N 2.106 110.922 108.800 0.026 0.000 2.523 62 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.271 62 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.271 62 G C 0.908 175.820 174.900 0.019 0.000 1.146 62 G CA 0.248 45.360 45.100 0.021 0.000 0.961 62 G HN 0.623 nan 8.290 nan 0.000 0.549 63 S N 0.460 116.172 115.700 0.019 0.000 2.575 63 S HA 0.263 4.733 4.470 -0.001 0.000 0.215 63 S C 0.690 175.302 174.600 0.020 0.000 0.966 63 S CA 0.830 59.040 58.200 0.017 0.000 0.911 63 S CB 0.179 63.387 63.200 0.013 0.000 0.780 63 S HN 0.789 nan 8.310 nan 0.000 0.514 64 N N 3.182 121.898 118.700 0.026 0.000 2.431 64 N HA 0.386 5.126 4.740 -0.001 0.000 0.265 64 N C -0.535 174.997 175.510 0.037 0.000 1.184 64 N CA 0.436 53.505 53.050 0.032 0.000 0.943 64 N CB 0.598 39.112 38.487 0.044 0.000 1.080 64 N HN 0.546 nan 8.380 nan 0.000 0.477 65 S N 1.832 117.548 115.700 0.027 0.000 2.451 65 S HA 0.653 5.122 4.470 -0.001 0.000 0.301 65 S C 0.181 174.790 174.600 0.015 0.000 1.116 65 S CA -0.747 57.468 58.200 0.026 0.000 1.093 65 S CB 0.484 63.693 63.200 0.016 0.000 1.017 65 S HN 0.726 nan 8.310 nan 0.000 0.482 66 K N 1.448 121.863 120.400 0.025 0.000 2.621 66 K HA 0.778 5.098 4.320 -0.001 0.000 0.233 66 K C -0.242 176.262 176.600 -0.160 0.000 0.972 66 K CA -0.331 55.918 56.287 -0.063 0.000 0.988 66 K CB -0.051 32.458 32.500 0.015 0.000 1.187 66 K HN 1.235 nan 8.250 nan 0.000 0.471 67 K N 1.332 121.620 120.400 -0.187 0.000 2.185 67 K HA 0.896 5.215 4.320 -0.001 0.000 0.271 67 K C -0.683 175.737 176.600 -0.301 0.000 1.013 67 K CA -0.161 56.068 56.287 -0.097 0.000 0.943 67 K CB 0.168 32.666 32.500 -0.004 0.000 0.998 67 K HN 0.564 nan 8.250 nan 0.000 0.468 68 F N -0.208 119.848 119.950 0.177 0.000 2.576 68 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 68 F C -0.439 175.508 175.800 0.245 0.000 1.078 68 F CA -1.163 56.958 58.000 0.202 0.000 0.921 68 F CB 2.014 41.157 39.000 0.239 0.000 1.232 68 F HN 0.551 nan 8.300 nan 0.000 0.459 69 F N 3.351 123.462 119.950 0.268 0.000 2.421 69 F HA 0.765 5.292 4.527 -0.000 0.000 0.337 69 F C -0.885 175.028 175.800 0.188 0.000 1.105 69 F CA -1.048 57.063 58.000 0.184 0.000 1.049 69 F CB 0.768 39.836 39.000 0.113 0.000 1.139 69 F HN 0.288 nan 8.300 nan 0.000 0.479 70 I N 3.845 124.017 120.570 -0.664 0.000 2.730 70 I HA 0.173 4.343 4.170 -0.001 0.000 0.298 70 I C 0.772 176.594 176.117 -0.492 0.000 1.089 70 I CA -0.342 60.742 61.300 -0.361 0.000 1.041 70 I CB 2.591 40.525 38.000 -0.109 0.000 1.235 70 I HN 0.729 nan 8.210 nan 0.000 0.423 71 S N 3.418 118.991 115.700 -0.211 0.000 2.368 71 S HA 0.276 4.745 4.470 -0.001 0.000 0.224 71 S C 0.839 175.367 174.600 -0.120 0.000 1.029 71 S CA 0.666 58.788 58.200 -0.130 0.000 0.988 71 S CB -0.070 63.112 63.200 -0.030 0.000 0.838 71 S HN 1.214 nan 8.310 nan 0.000 0.462 72 G N -1.340 107.397 108.800 -0.105 0.000 2.347 72 G HA2 0.515 4.474 3.960 -0.001 0.000 0.341 72 G HA3 0.515 4.474 3.960 -0.001 0.000 0.341 72 G C -0.077 174.797 174.900 -0.043 0.000 1.287 72 G CA -0.319 44.725 45.100 -0.093 0.000 0.984 72 G HN 1.623 nan 8.290 nan 0.000 0.526 73 G N -1.814 106.955 108.800 -0.051 0.000 2.249 73 G HA2 0.522 4.482 3.960 -0.001 0.000 0.089 73 G HA3 0.522 4.482 3.960 -0.001 0.000 0.089 73 G C -1.360 173.518 174.900 -0.038 0.000 1.206 73 G CA 0.356 45.500 45.100 0.074 0.000 1.190 73 G HN 1.723 nan 8.290 nan 0.000 0.454 74 F N 0.967 120.876 119.950 -0.068 0.000 2.622 74 F HA 0.704 5.231 4.527 -0.000 0.000 0.318 74 F C 0.214 175.954 175.800 -0.101 0.000 1.135 74 F CA 0.106 58.063 58.000 -0.073 0.000 1.015 74 F CB 2.282 41.251 39.000 -0.052 0.000 1.275 74 F HN 0.936 nan 8.300 nan 0.000 0.457 75 A N 1.614 124.446 122.820 0.021 0.000 2.324 75 A HA 0.874 5.194 4.320 -0.001 0.000 0.330 75 A C -0.583 177.013 177.584 0.020 0.000 1.165 75 A CA -0.495 51.522 52.037 -0.034 0.000 0.813 75 A CB 1.035 19.956 19.000 -0.131 0.000 1.197 75 A HN 0.745 nan 8.150 nan 0.000 0.484 76 T N -0.839 113.710 114.554 -0.010 0.000 2.928 76 T HA 0.551 4.901 4.350 -0.001 0.000 0.296 76 T C -0.848 173.831 174.700 -0.035 0.000 1.000 76 T CA -0.560 61.537 62.100 -0.005 0.000 0.989 76 T CB 0.791 69.668 68.868 0.014 0.000 1.005 76 T HN 0.648 nan 8.240 nan 0.000 0.442 77 V N 4.486 124.378 119.914 -0.037 0.000 2.368 77 V HA 0.336 4.456 4.120 -0.001 0.000 0.266 77 V C 0.316 176.412 176.094 0.003 0.000 1.045 77 V CA -0.780 61.503 62.300 -0.028 0.000 0.899 77 V CB 0.701 32.509 31.823 -0.024 0.000 1.006 77 V HN 0.837 nan 8.190 nan 0.000 0.470 78 Q N 5.673 125.474 119.800 0.000 0.000 2.368 78 Q HA 0.260 4.600 4.340 -0.001 0.000 0.237 78 Q C -1.467 174.540 176.000 0.013 0.000 0.987 78 Q CA -2.132 53.675 55.803 0.006 0.000 0.896 78 Q CB 0.484 29.223 28.738 0.001 0.000 1.241 78 Q HN 0.297 nan 8.270 nan 0.000 0.485 79 P HA -0.257 nan 4.420 nan 0.000 0.222 79 P C 0.272 177.579 177.300 0.012 0.000 1.159 79 P CA 2.082 65.189 63.100 0.012 0.000 0.920 79 P CB -0.031 31.673 31.700 0.007 0.000 0.793 80 D N -2.364 118.042 120.400 0.009 0.000 2.379 80 D HA -0.002 4.638 4.640 -0.001 0.000 0.243 80 D C 0.396 176.703 176.300 0.011 0.000 1.088 80 D CA 0.632 54.637 54.000 0.009 0.000 0.925 80 D CB -0.828 39.976 40.800 0.007 0.000 0.888 80 D HN -0.018 nan 8.370 nan 0.000 0.529 81 S N -3.057 112.652 115.700 0.015 0.000 2.929 81 S HA -0.246 4.224 4.470 -0.001 0.000 0.271 81 S C 0.913 175.518 174.600 0.009 0.000 1.295 81 S CA 1.002 59.214 58.200 0.020 0.000 1.277 81 S CB -2.040 61.175 63.200 0.024 0.000 1.557 81 S HN 0.980 nan 8.310 nan 0.000 0.666 82 Q N 0.085 119.887 119.800 0.003 0.000 2.337 82 Q HA 0.614 4.953 4.340 -0.001 0.000 0.270 82 Q C -0.330 175.658 176.000 -0.021 0.000 1.002 82 Q CA 0.330 56.130 55.803 -0.006 0.000 0.888 82 Q CB 0.339 29.077 28.738 0.000 0.000 1.222 82 Q HN 0.619 nan 8.270 nan 0.000 0.400 83 L N 1.696 122.894 121.223 -0.041 0.000 2.334 83 L HA 0.668 5.008 4.340 -0.001 0.000 0.277 83 L C -0.856 175.974 176.870 -0.066 0.000 1.075 83 L CA -0.622 54.175 54.840 -0.072 0.000 0.804 83 L CB 1.766 43.755 42.059 -0.117 0.000 1.174 83 L HN 0.785 nan 8.230 nan 0.000 0.438 84 C N 4.915 124.174 119.300 -0.069 0.000 2.316 84 C HA 0.659 5.119 4.460 -0.001 0.000 0.324 84 C C -0.366 174.575 174.990 -0.082 0.000 1.226 84 C CA -0.905 58.083 59.018 -0.051 0.000 1.450 84 C CB 0.732 28.460 27.740 -0.020 0.000 2.123 84 C HN 0.588 nan 8.230 nan 0.000 0.454 85 V N 3.947 123.781 119.914 -0.133 0.000 2.513 85 V HA 0.822 4.942 4.120 -0.001 0.000 0.299 85 V C 0.286 176.354 176.094 -0.043 0.000 1.035 85 V CA -0.149 62.015 62.300 -0.227 0.000 0.889 85 V CB 2.026 33.436 31.823 -0.689 0.000 0.988 85 V HN 0.930 nan 8.190 nan 0.000 0.440 86 T N 1.246 115.807 114.554 0.012 0.000 2.909 86 T HA 0.932 5.282 4.350 -0.001 0.000 0.299 86 T C -0.687 174.068 174.700 0.093 0.000 1.073 86 T CA -0.271 61.889 62.100 0.100 0.000 0.999 86 T CB 2.170 71.080 68.868 0.071 0.000 1.098 86 T HN 1.447 nan 8.240 nan 0.000 0.477 87 A N 1.926 124.809 122.820 0.104 0.000 2.610 87 A HA 0.745 5.065 4.320 -0.001 0.000 0.291 87 A C 0.488 178.075 177.584 0.006 0.000 1.086 87 A CA -1.029 51.042 52.037 0.057 0.000 0.677 87 A CB 0.566 19.607 19.000 0.068 0.000 1.278 87 A HN 0.835 nan 8.150 nan 0.000 0.414 88 I N -0.201 120.371 120.570 0.003 0.000 2.130 88 I HA 0.017 4.186 4.170 -0.001 0.000 0.234 88 I C 0.457 176.579 176.117 0.009 0.000 1.067 88 I CA 0.865 62.164 61.300 -0.002 0.000 1.339 88 I CB -0.076 37.947 38.000 0.038 0.000 1.073 88 I HN 0.443 nan 8.210 nan 0.000 0.405 89 E N 1.579 121.815 120.200 0.060 0.000 2.175 89 E HA 0.664 5.014 4.350 -0.001 0.000 0.278 89 E C -0.697 175.943 176.600 0.067 0.000 0.969 89 E CA -0.220 56.255 56.400 0.125 0.000 0.796 89 E CB 1.888 31.664 29.700 0.127 0.000 1.104 89 E HN 0.304 nan 8.360 nan 0.000 0.395 93 L N 1.263 122.495 121.223 0.014 0.000 1.899 93 L HA 0.222 4.562 4.340 -0.001 0.000 0.220 93 L C 2.192 179.063 176.870 0.002 0.000 1.091 93 L CA 2.830 57.696 54.840 0.043 0.000 0.781 93 L CB -1.902 40.172 42.059 0.025 0.000 0.886 93 L HN 0.736 nan 8.230 nan 0.000 0.430 94 E N -0.290 119.899 120.200 -0.019 0.000 2.371 94 E HA 0.181 4.530 4.350 -0.001 0.000 0.194 94 E C 2.336 178.926 176.600 -0.018 0.000 1.012 94 E CA 1.634 58.017 56.400 -0.028 0.000 0.860 94 E CB -1.164 28.518 29.700 -0.030 0.000 0.811 94 E HN 1.233 nan 8.360 nan 0.000 0.502 95 S N -1.562 114.130 115.700 -0.014 0.000 2.507 95 S HA 0.304 4.774 4.470 -0.001 0.000 0.235 95 S C 1.792 176.392 174.600 0.001 0.000 0.988 95 S CA 1.846 60.039 58.200 -0.011 0.000 0.944 95 S CB -0.611 62.578 63.200 -0.019 0.000 0.762 95 S HN 1.196 nan 8.310 nan 0.000 0.526 96 F N -0.278 119.679 119.950 0.012 0.000 2.570 96 F HA 0.731 5.257 4.527 -0.001 0.000 0.290 96 F C 1.552 177.365 175.800 0.021 0.000 0.910 96 F CA 0.551 58.566 58.000 0.026 0.000 1.119 96 F CB -0.758 38.275 39.000 0.055 0.000 0.922 96 F HN 0.555 nan 8.300 nan 0.000 0.703 100 N N 0.787 119.480 118.700 -0.012 0.000 2.250 100 N HA 0.279 5.018 4.740 -0.001 0.000 0.181 100 N C 2.527 178.033 175.510 -0.006 0.000 1.017 100 N CA 3.154 56.200 53.050 -0.008 0.000 0.866 100 N CB -0.919 37.563 38.487 -0.007 0.000 0.985 100 N HN 1.483 nan 8.380 nan 0.000 0.429 101 I N 0.837 121.403 120.570 -0.007 0.000 2.151 101 I HA 0.003 4.173 4.170 -0.001 0.000 0.243 101 I C 2.870 178.986 176.117 -0.002 0.000 1.080 101 I CA 3.021 64.319 61.300 -0.003 0.000 1.339 101 I CB -1.887 36.111 38.000 -0.003 0.000 1.039 101 I HN 0.850 nan 8.210 nan 0.000 0.409 102 K N 0.676 121.072 120.400 -0.007 0.000 1.991 102 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 102 K C 2.292 178.890 176.600 -0.003 0.000 1.045 102 K CA 2.111 58.395 56.287 -0.007 0.000 0.937 102 K CB -2.235 30.254 32.500 -0.020 0.000 0.720 102 K HN 1.118 nan 8.250 nan 0.000 0.438 103 N N 0.786 119.482 118.700 -0.006 0.000 2.289 103 N HA 0.122 4.861 4.740 -0.001 0.000 0.184 103 N C 2.447 177.957 175.510 -0.001 0.000 1.016 103 N CA 2.392 55.440 53.050 -0.004 0.000 0.872 103 N CB -1.086 37.397 38.487 -0.006 0.000 0.973 103 N HN 0.748 nan 8.380 nan 0.000 0.433 104 L N -0.139 121.084 121.223 -0.000 0.000 2.046 104 L HA 0.346 4.686 4.340 -0.001 0.000 0.208 104 L C 3.318 180.190 176.870 0.004 0.000 1.077 104 L CA 2.655 57.496 54.840 0.001 0.000 0.747 104 L CB -1.787 40.273 42.059 0.001 0.000 0.896 104 L HN 0.835 nan 8.230 nan 0.000 0.432 105 L N -1.631 119.596 121.223 0.006 0.000 2.068 105 L HA 0.483 4.822 4.340 -0.001 0.000 0.204 105 L C 2.986 179.862 176.870 0.010 0.000 1.076 105 L CA 2.299 57.144 54.840 0.009 0.000 0.753 105 L CB -1.856 40.211 42.059 0.012 0.000 0.910 105 L HN 0.782 nan 8.230 nan 0.000 0.439 106 A N -0.157 122.668 122.820 0.009 0.000 1.969 106 A HA 0.027 4.347 4.320 -0.001 0.000 0.218 106 A C 2.372 179.960 177.584 0.007 0.000 1.169 106 A CA 2.158 54.201 52.037 0.010 0.000 0.635 106 A CB -0.880 18.124 19.000 0.008 0.000 0.810 106 A HN 0.972 nan 8.150 nan 0.000 0.445 107 E N -0.462 119.741 120.200 0.005 0.000 2.152 107 E HA 0.166 4.516 4.350 -0.001 0.000 0.192 107 E C 2.019 178.622 176.600 0.005 0.000 0.983 107 E CA 1.400 57.803 56.400 0.004 0.000 0.818 107 E CB -0.939 28.762 29.700 0.002 0.000 0.758 107 E HN 0.993 nan 8.360 nan 0.000 0.467 108 A N 0.012 122.835 122.820 0.006 0.000 2.235 108 A HA 0.330 4.650 4.320 -0.001 0.000 0.208 108 A C 2.416 180.005 177.584 0.008 0.000 1.172 108 A CA 1.770 53.811 52.037 0.006 0.000 0.786 108 A CB -0.600 18.404 19.000 0.006 0.000 0.804 108 A HN 0.578 nan 8.150 nan 0.000 0.479 109 K N -0.439 119.967 120.400 0.009 0.000 2.137 109 K HA 0.091 4.411 4.320 -0.001 0.000 0.202 109 K C 2.289 178.895 176.600 0.009 0.000 1.052 109 K CA 1.758 58.051 56.287 0.010 0.000 0.961 109 K CB -1.244 31.264 32.500 0.013 0.000 0.741 109 K HN 0.649 nan 8.250 nan 0.000 0.452 110 K N 0.640 121.045 120.400 0.008 0.000 2.152 110 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 110 K C 2.315 178.919 176.600 0.006 0.000 1.048 110 K CA 2.094 58.385 56.287 0.007 0.000 0.933 110 K CB -2.058 30.445 32.500 0.006 0.000 0.721 110 K HN 0.818 nan 8.250 nan 0.000 0.447 111 N N 0.347 119.050 118.700 0.006 0.000 2.381 111 N HA 0.193 4.933 4.740 -0.001 0.000 0.182 111 N C 2.242 177.755 175.510 0.006 0.000 1.025 111 N CA 1.685 54.739 53.050 0.005 0.000 0.888 111 N CB -0.666 37.824 38.487 0.005 0.000 0.965 111 N HN 0.697 nan 8.380 nan 0.000 0.438 112 V N -0.951 118.967 119.914 0.007 0.000 3.235 112 V HA 0.402 4.521 4.120 -0.001 0.000 0.259 112 V C 2.707 178.806 176.094 0.008 0.000 1.133 112 V CA 1.965 64.270 62.300 0.008 0.000 1.128 112 V CB -1.056 30.773 31.823 0.009 0.000 0.757 112 V HN 0.660 nan 8.190 nan 0.000 0.469 113 S N 0.477 116.182 115.700 0.008 0.000 2.423 113 S HA 0.057 4.527 4.470 -0.001 0.000 0.231 113 S C 2.272 176.875 174.600 0.007 0.000 1.014 113 S CA 2.137 60.342 58.200 0.008 0.000 0.965 113 S CB -0.354 62.850 63.200 0.008 0.000 0.785 113 S HN 0.933 nan 8.310 nan 0.000 0.495 114 S N 0.640 116.343 115.700 0.006 0.000 2.327 114 S HA 0.550 5.020 4.470 -0.001 0.000 0.213 114 S C 1.608 176.211 174.600 0.005 0.000 1.032 114 S CA 1.224 59.428 58.200 0.005 0.000 0.960 114 S CB -0.979 62.224 63.200 0.005 0.000 0.900 114 S HN 0.892 nan 8.310 nan 0.000 0.469 119 E N 1.042 121.247 120.200 0.008 0.000 2.209 119 E HA 0.212 4.562 4.350 -0.001 0.000 0.196 119 E C 2.313 178.919 176.600 0.010 0.000 0.993 119 E CA 2.758 59.164 56.400 0.009 0.000 0.819 119 E CB -0.862 28.843 29.700 0.008 0.000 0.745 119 E HN 1.566 nan 8.360 nan 0.000 0.477 120 A N 0.806 123.631 122.820 0.009 0.000 1.908 120 A HA 0.187 4.507 4.320 -0.001 0.000 0.218 120 A C 2.819 180.409 177.584 0.010 0.000 1.181 120 A CA 2.515 54.558 52.037 0.009 0.000 0.627 120 A CB -0.699 18.305 19.000 0.007 0.000 0.818 120 A HN 1.010 nan 8.150 nan 0.000 0.445 121 A N -0.901 121.925 122.820 0.010 0.000 1.855 121 A HA 0.122 4.441 4.320 -0.001 0.000 0.215 121 A C 2.200 179.791 177.584 0.012 0.000 1.191 121 A CA 2.312 54.355 52.037 0.011 0.000 0.613 121 A CB -1.085 17.922 19.000 0.010 0.000 0.829 121 A HN 0.716 nan 8.150 nan 0.000 0.442 122 E N -0.312 119.896 120.200 0.013 0.000 2.047 122 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 122 E C 2.317 178.927 176.600 0.017 0.000 0.987 122 E CA 1.890 58.300 56.400 0.016 0.000 0.799 122 E CB -1.213 28.497 29.700 0.016 0.000 0.752 122 E HN 0.999 nan 8.360 nan 0.000 0.449 123 A N 1.057 123.886 122.820 0.015 0.000 1.940 123 A HA 0.163 4.483 4.320 -0.001 0.000 0.219 123 A C 2.847 180.440 177.584 0.016 0.000 1.176 123 A CA 2.642 54.689 52.037 0.016 0.000 0.631 123 A CB -0.842 18.166 19.000 0.013 0.000 0.814 123 A HN 1.076 nan 8.150 nan 0.000 0.446 124 A N -0.233 122.596 122.820 0.014 0.000 1.917 124 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 124 A C 2.356 179.950 177.584 0.017 0.000 1.182 124 A CA 2.673 54.719 52.037 0.014 0.000 0.633 124 A CB -1.195 17.812 19.000 0.012 0.000 0.819 124 A HN 1.285 nan 8.150 nan 0.000 0.448 125 I N -1.307 119.274 120.570 0.018 0.000 2.676 125 I HA 0.133 4.302 4.170 -0.001 0.000 0.259 125 I C 2.694 178.827 176.117 0.028 0.000 1.194 125 I CA 2.195 63.508 61.300 0.021 0.000 1.473 125 I CB -2.245 35.767 38.000 0.020 0.000 1.096 125 I HN 0.687 nan 8.210 nan 0.000 0.443 126 Q N 0.289 120.105 119.800 0.028 0.000 2.297 126 Q HA -0.000 4.339 4.340 -0.001 0.000 0.208 126 Q C 2.438 178.460 176.000 0.036 0.000 0.981 126 Q CA 2.395 58.219 55.803 0.034 0.000 0.876 126 Q CB -1.758 26.997 28.738 0.030 0.000 0.921 126 Q HN 1.607 nan 8.270 nan 0.000 0.446 127 V N -0.127 119.805 119.914 0.029 0.000 2.548 127 V HA 0.035 4.154 4.120 -0.001 0.000 0.249 127 V C 2.310 178.423 176.094 0.032 0.000 1.055 127 V CA 2.716 65.032 62.300 0.026 0.000 1.065 127 V CB -1.217 30.617 31.823 0.019 0.000 0.681 127 V HN 0.691 nan 8.190 nan 0.000 0.462 128 E N -0.120 120.102 120.200 0.036 0.000 2.152 128 E HA 0.159 4.509 4.350 -0.001 0.000 0.192 128 E C 2.174 178.813 176.600 0.066 0.000 0.983 128 E CA 1.899 58.324 56.400 0.041 0.000 0.818 128 E CB -0.765 28.955 29.700 0.034 0.000 0.758 128 E HN 1.313 nan 8.360 nan 0.000 0.467 129 V N -0.135 119.829 119.914 0.084 0.000 3.174 129 V HA 0.445 4.565 4.120 -0.001 0.000 0.254 129 V C 2.886 179.068 176.094 0.146 0.000 1.120 129 V CA 1.644 64.033 62.300 0.150 0.000 1.114 129 V CB -0.290 31.627 31.823 0.157 0.000 0.756 129 V HN 0.642 nan 8.190 nan 0.000 0.467 130 L N -0.150 121.121 121.223 0.081 0.000 2.044 130 L HA 0.153 4.492 4.340 -0.001 0.000 0.205 130 L C 2.598 179.473 176.870 0.008 0.000 1.075 130 L CA 2.941 57.805 54.840 0.039 0.000 0.747 130 L CB -1.751 40.326 42.059 0.030 0.000 0.903 130 L HN 0.673 nan 8.230 nan 0.000 0.435 131 E N 0.533 120.743 120.200 0.017 0.000 2.150 131 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 131 E C 2.034 178.635 176.600 0.003 0.000 0.985 131 E CA 2.016 58.419 56.400 0.005 0.000 0.814 131 E CB -1.838 27.869 29.700 0.012 0.000 0.752 131 E HN 0.996 nan 8.360 nan 0.000 0.466 132 N N -0.018 118.701 118.700 0.032 0.000 2.270 132 N HA 0.188 4.927 4.740 -0.001 0.000 0.181 132 N C 2.435 177.931 175.510 -0.025 0.000 1.016 132 N CA 2.333 55.413 53.050 0.051 0.000 0.870 132 N CB -0.950 37.618 38.487 0.134 0.000 0.979 132 N HN 0.911 nan 8.380 nan 0.000 0.431 133 L N -0.478 120.663 121.223 -0.136 0.000 2.109 133 L HA 0.234 4.573 4.340 -0.001 0.000 0.207 133 L C 2.923 179.624 176.870 -0.281 0.000 1.086 133 L CA 2.487 57.039 54.840 -0.479 0.000 0.760 133 L CB -2.037 39.663 42.059 -0.599 0.000 0.910 133 L HN 0.802 nan 8.230 nan 0.000 0.437 134 Q N -0.379 119.332 119.800 -0.148 0.000 2.364 134 Q HA 0.160 4.500 4.340 -0.001 0.000 0.207 134 Q C 2.118 178.074 176.000 -0.073 0.000 0.970 134 Q CA 1.661 57.406 55.803 -0.097 0.000 0.888 134 Q CB -1.281 27.422 28.738 -0.058 0.000 0.951 134 Q HN 1.239 nan 8.270 nan 0.000 0.469 135 S N -0.935 114.727 115.700 -0.064 0.000 2.763 135 S HA 0.619 5.088 4.470 -0.001 0.000 0.237 135 S C 0.622 175.200 174.600 -0.037 0.000 0.966 135 S CA 0.584 58.762 58.200 -0.036 0.000 1.017 135 S CB -1.011 62.181 63.200 -0.012 0.000 0.780 135 S HN 1.422 nan 8.310 nan 0.000 0.476 136 V N 0.000 119.874 119.914 -0.067 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 136 V CA 0.000 62.267 62.300 -0.054 0.000 1.235 136 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556