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 1ry1_1_C DATA FIRST_RESID 5 DATA SEQUENCE QTWEEFSRAA EKLYLADPMK ARVVLKYRHS DGNLCVKVTD DLVCLVYKTD DATA SEQUENCE QAQDVKKIEK FHSQLMRLMV A 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.000 5 Q C 0.000 176.006 176.000 0.010 0.000 0.000 5 Q CA 0.000 55.811 55.803 0.014 0.000 0.000 5 Q CB 0.000 28.760 28.738 0.037 0.000 0.000 6 T N 0.569 115.149 114.554 0.042 0.000 2.592 6 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 6 T C 1.055 175.751 174.700 -0.006 0.000 1.060 6 T CA 2.120 64.248 62.100 0.046 0.000 1.167 6 T CB -0.586 68.343 68.868 0.101 0.000 0.863 6 T HN 0.474 nan 8.240 nan 0.000 0.431 7 W N 1.713 122.876 121.300 -0.228 0.000 2.407 7 W HA -0.044 4.616 4.660 0.000 0.000 0.305 7 W C 2.302 178.701 176.519 -0.200 0.000 1.196 7 W CA 1.237 58.352 57.345 -0.383 0.000 1.311 7 W CB -0.237 29.016 29.460 -0.346 0.000 1.135 7 W HN 0.343 nan 8.180 nan 0.000 0.514 8 E N 0.645 120.704 120.200 -0.234 0.000 2.110 8 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 8 E C 1.863 178.272 176.600 -0.320 0.000 0.988 8 E CA 1.735 57.941 56.400 -0.323 0.000 0.804 8 E CB -0.081 29.557 29.700 -0.103 0.000 0.745 8 E HN 0.180 nan 8.360 nan 0.000 0.458 9 E N 0.167 120.247 120.200 -0.201 0.000 2.028 9 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 9 E C 1.765 178.237 176.600 -0.213 0.000 0.984 9 E CA 0.988 57.295 56.400 -0.155 0.000 0.800 9 E CB -0.676 28.987 29.700 -0.062 0.000 0.758 9 E HN 0.270 nan 8.360 nan 0.000 0.448 10 F N 1.667 121.396 119.950 -0.368 0.000 2.045 10 F HA -0.347 4.180 4.527 -0.000 0.000 0.297 10 F C 2.431 177.899 175.800 -0.553 0.000 1.114 10 F CA 2.722 60.477 58.000 -0.408 0.000 1.207 10 F CB -1.200 37.516 39.000 -0.473 0.000 0.964 10 F HN 0.171 nan 8.300 nan 0.000 0.486 11 S N 1.624 116.647 115.700 -1.129 0.000 2.374 11 S HA -0.366 4.104 4.470 -0.000 0.000 0.227 11 S C 2.211 176.400 174.600 -0.685 0.000 1.037 11 S CA 1.575 58.989 58.200 -1.311 0.000 1.024 11 S CB -1.199 61.202 63.200 -1.332 0.000 0.861 11 S HN 0.746 nan 8.310 nan 0.000 0.456 12 R N 2.672 122.889 120.500 -0.472 0.000 2.103 12 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 12 R C 2.421 178.581 176.300 -0.233 0.000 1.132 12 R CA 1.767 57.706 56.100 -0.268 0.000 0.925 12 R CB -1.379 28.804 30.300 -0.195 0.000 0.842 12 R HN 0.412 nan 8.270 nan 0.000 0.430 13 A N 1.225 123.894 122.820 -0.251 0.000 1.927 13 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 13 A C 2.588 180.061 177.584 -0.186 0.000 1.185 13 A CA 2.339 54.268 52.037 -0.180 0.000 0.639 13 A CB -1.016 17.899 19.000 -0.141 0.000 0.820 13 A HN 0.715 nan 8.150 nan 0.000 0.451 14 A N -0.489 122.125 122.820 -0.342 0.000 1.877 14 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 14 A C 1.871 179.459 177.584 0.007 0.000 1.186 14 A CA 1.507 53.432 52.037 -0.187 0.000 0.620 14 A CB -0.543 18.298 19.000 -0.266 0.000 0.822 14 A HN 0.619 nan 8.150 nan 0.000 0.443 15 E N -0.626 119.573 120.200 -0.000 0.000 2.472 15 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 15 E C 1.827 178.462 176.600 0.057 0.000 1.046 15 E CA 0.855 57.298 56.400 0.070 0.000 0.871 15 E CB -0.029 29.693 29.700 0.038 0.000 0.806 15 E HN 0.687 nan 8.360 nan 0.000 0.533 16 K N 0.943 121.344 120.400 0.002 0.000 2.098 16 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 16 K C 2.048 178.654 176.600 0.010 0.000 1.051 16 K CA 0.341 56.625 56.287 -0.005 0.000 0.957 16 K CB 0.180 32.660 32.500 -0.033 0.000 0.738 16 K HN 0.069 nan 8.250 nan 0.000 0.447 17 L N 0.315 121.550 121.223 0.021 0.000 2.056 17 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 17 L C 2.489 179.379 176.870 0.032 0.000 1.078 17 L CA 1.195 56.050 54.840 0.025 0.000 0.749 17 L CB -0.572 41.511 42.059 0.040 0.000 0.901 17 L HN 0.270 nan 8.230 nan 0.000 0.433 18 Y N 1.016 121.302 120.300 -0.022 0.000 2.165 18 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 18 Y C 2.307 178.191 175.900 -0.026 0.000 1.155 18 Y CA 1.584 59.669 58.100 -0.027 0.000 1.164 18 Y CB -0.145 38.291 38.460 -0.040 0.000 0.978 18 Y HN 0.024 nan 8.280 nan 0.000 0.513 19 L N -0.840 120.361 121.223 -0.036 0.000 2.095 19 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 19 L C 2.806 179.604 176.870 -0.120 0.000 1.080 19 L CA 0.827 55.613 54.840 -0.090 0.000 0.759 19 L CB -1.156 40.910 42.059 0.012 0.000 0.914 19 L HN 0.223 nan 8.230 nan 0.000 0.439 20 A N -0.850 121.923 122.820 -0.079 0.000 1.927 20 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 20 A C 0.922 178.451 177.584 -0.092 0.000 1.185 20 A CA 2.105 54.102 52.037 -0.066 0.000 0.639 20 A CB -0.199 18.775 19.000 -0.042 0.000 0.820 20 A HN 0.469 nan 8.150 nan 0.000 0.451 21 D N -2.935 117.383 120.400 -0.138 0.000 2.491 21 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 21 D C -2.671 173.487 176.300 -0.236 0.000 1.334 21 D CA -0.757 53.153 54.000 -0.151 0.000 0.909 21 D CB 0.929 41.675 40.800 -0.089 0.000 1.513 21 D HN 0.054 nan 8.370 nan 0.000 0.514 22 P HA -0.009 nan 4.420 nan 0.000 0.244 22 P C 0.945 178.075 177.300 -0.284 0.000 1.211 22 P CA 0.166 62.871 63.100 -0.658 0.000 0.760 22 P CB 0.349 31.470 31.700 -0.966 0.000 0.961 23 M N -1.129 118.374 119.600 -0.163 0.000 2.331 23 M HA 0.195 4.675 4.480 -0.000 0.000 0.266 23 M C 1.508 177.783 176.300 -0.043 0.000 1.055 23 M CA 0.894 56.148 55.300 -0.077 0.000 1.048 23 M CB 0.317 32.878 32.600 -0.064 0.000 1.460 23 M HN -0.279 nan 8.290 nan 0.000 0.519 24 K N -0.773 119.598 120.400 -0.048 0.000 2.391 24 K HA 0.453 4.772 4.320 -0.000 0.000 0.197 24 K C 0.345 176.946 176.600 0.001 0.000 1.087 24 K CA 0.188 56.463 56.287 -0.019 0.000 1.012 24 K CB 0.912 33.399 32.500 -0.021 0.000 0.925 24 K HN 0.209 nan 8.250 nan 0.000 0.547 25 A N 2.195 125.016 122.820 0.002 0.000 2.269 25 A HA 0.648 4.968 4.320 -0.000 0.000 0.319 25 A C -0.261 177.369 177.584 0.077 0.000 1.110 25 A CA -0.569 51.494 52.037 0.044 0.000 0.847 25 A CB 0.635 19.668 19.000 0.055 0.000 1.161 25 A HN 0.291 nan 8.150 nan 0.000 0.497 26 R N -1.381 119.175 120.500 0.093 0.000 2.781 26 R HA 0.759 5.099 4.340 -0.000 0.000 0.269 26 R C -1.762 174.606 176.300 0.112 0.000 1.025 26 R CA -0.760 55.399 56.100 0.098 0.000 0.914 26 R CB 1.699 32.046 30.300 0.078 0.000 1.236 26 R HN 0.892 nan 8.270 nan 0.000 0.465 27 V N 2.091 122.070 119.914 0.108 0.000 2.488 27 V HA 0.549 4.669 4.120 -0.000 0.000 0.293 27 V C -0.528 175.649 176.094 0.139 0.000 1.027 27 V CA -0.529 61.851 62.300 0.133 0.000 0.862 27 V CB 1.590 33.473 31.823 0.099 0.000 1.008 27 V HN 0.769 nan 8.190 nan 0.000 0.428 28 V N 5.501 125.501 119.914 0.142 0.000 2.904 28 V HA 0.826 4.946 4.120 -0.000 0.000 0.305 28 V C -0.718 175.445 176.094 0.115 0.000 1.067 28 V CA -0.513 61.855 62.300 0.113 0.000 1.044 28 V CB 1.663 33.546 31.823 0.100 0.000 1.050 28 V HN 0.976 nan 8.190 nan 0.000 0.475 29 L N 3.022 124.285 121.223 0.066 0.000 2.620 29 L HA 0.506 4.846 4.340 -0.000 0.000 0.261 29 L C -0.533 176.365 176.870 0.047 0.000 0.978 29 L CA -0.493 54.373 54.840 0.044 0.000 0.897 29 L CB 1.290 43.305 42.059 -0.074 0.000 1.207 29 L HN 0.992 nan 8.230 nan 0.000 0.425 30 K N 4.112 124.551 120.400 0.065 0.000 2.292 30 K HA 0.295 4.615 4.320 -0.000 0.000 0.270 30 K C -1.672 174.985 176.600 0.095 0.000 1.062 30 K CA -0.516 55.811 56.287 0.066 0.000 0.916 30 K CB 0.553 33.076 32.500 0.037 0.000 1.166 30 K HN 0.538 nan 8.250 nan 0.000 0.458 31 Y N 4.654 124.943 120.300 -0.018 0.000 2.404 31 Y HA 0.207 4.757 4.550 -0.000 0.000 0.344 31 Y C -0.562 175.340 175.900 0.003 0.000 0.970 31 Y CA -0.794 57.295 58.100 -0.019 0.000 1.180 31 Y CB 0.739 39.189 38.460 -0.017 0.000 1.138 31 Y HN 0.584 nan 8.280 nan 0.000 0.510 32 R N 5.645 125.834 120.500 -0.519 0.000 2.664 32 R HA 0.129 4.469 4.340 -0.000 0.000 0.281 32 R C 0.601 176.565 176.300 -0.559 0.000 1.383 32 R CA -0.358 55.493 56.100 -0.415 0.000 1.563 32 R CB -0.203 29.977 30.300 -0.200 0.000 1.131 32 R HN 0.939 nan 8.270 nan 0.000 0.599 33 H N 1.930 120.452 119.070 -0.913 0.000 2.292 33 H HA -0.225 4.331 4.556 -0.000 0.000 0.292 33 H C 1.218 176.392 175.328 -0.257 0.000 1.100 33 H CA 2.801 58.500 56.048 -0.582 0.000 1.238 33 H CB 0.041 29.662 29.762 -0.234 0.000 1.355 33 H HN 0.648 nan 8.280 nan 0.000 0.484 34 S N 0.843 116.587 115.700 0.073 0.000 2.523 34 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 34 S C 1.825 176.423 174.600 -0.004 0.000 1.062 34 S CA 1.516 59.742 58.200 0.045 0.000 1.207 34 S CB -0.781 62.403 63.200 -0.027 0.000 1.151 34 S HN 0.412 nan 8.310 nan 0.000 0.408 35 D N 2.246 122.615 120.400 -0.052 0.000 2.292 35 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 35 D C 1.224 177.475 176.300 -0.082 0.000 0.994 35 D CA 1.499 55.461 54.000 -0.062 0.000 0.897 35 D CB -1.233 39.524 40.800 -0.072 0.000 0.907 35 D HN 0.946 nan 8.370 nan 0.000 0.467 36 G N 1.346 110.073 108.800 -0.123 0.000 2.502 36 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.273 36 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.273 36 G C -0.546 174.266 174.900 -0.147 0.000 1.021 36 G CA 0.147 45.152 45.100 -0.158 0.000 1.333 36 G HN 0.588 nan 8.290 nan 0.000 0.508 37 N N -0.783 117.806 118.700 -0.185 0.000 2.815 37 N HA 0.634 5.374 4.740 -0.000 0.000 0.253 37 N C -1.167 174.283 175.510 -0.100 0.000 1.202 37 N CA -1.168 51.804 53.050 -0.130 0.000 0.925 37 N CB 1.156 39.569 38.487 -0.123 0.000 1.622 37 N HN 0.695 nan 8.380 nan 0.000 0.497 38 L N 0.208 121.398 121.223 -0.055 0.000 2.332 38 L HA 0.898 5.238 4.340 -0.000 0.000 0.269 38 L C -0.911 175.916 176.870 -0.072 0.000 1.016 38 L CA -1.072 53.773 54.840 0.007 0.000 0.809 38 L CB 1.676 43.750 42.059 0.025 0.000 1.280 38 L HN 1.091 nan 8.230 nan 0.000 0.447 39 C N 4.229 123.518 119.300 -0.019 0.000 2.833 39 C HA 0.703 5.163 4.460 -0.000 0.000 0.383 39 C C -1.220 173.813 174.990 0.071 0.000 1.058 39 C CA -0.559 58.440 59.018 -0.032 0.000 1.259 39 C CB 0.030 27.750 27.740 -0.034 0.000 1.726 39 C HN 0.600 nan 8.230 nan 0.000 0.484 40 V N 5.713 125.718 119.914 0.151 0.000 2.532 40 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 40 V C -0.046 176.260 176.094 0.353 0.000 1.041 40 V CA -0.353 62.139 62.300 0.320 0.000 0.926 40 V CB 1.784 33.958 31.823 0.586 0.000 0.992 40 V HN 0.890 nan 8.190 nan 0.000 0.457 41 K N 2.692 123.310 120.400 0.363 0.000 2.525 41 K HA 0.706 5.025 4.320 -0.000 0.000 0.254 41 K C -2.283 174.518 176.600 0.335 0.000 0.934 41 K CA -0.481 56.016 56.287 0.351 0.000 0.802 41 K CB 2.557 35.183 32.500 0.211 0.000 1.295 41 K HN 0.467 nan 8.250 nan 0.000 0.433 42 V N 2.787 122.908 119.914 0.346 0.000 2.443 42 V HA 0.424 4.544 4.120 -0.000 0.000 0.293 42 V C -0.325 175.877 176.094 0.180 0.000 1.021 42 V CA -0.577 61.867 62.300 0.240 0.000 0.848 42 V CB 1.565 33.524 31.823 0.226 0.000 0.998 42 V HN 0.910 nan 8.190 nan 0.000 0.424 43 T N 1.908 116.545 114.554 0.138 0.000 2.887 43 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 43 T C -0.693 174.054 174.700 0.079 0.000 1.087 43 T CA -0.208 61.955 62.100 0.105 0.000 1.009 43 T CB 1.974 70.900 68.868 0.097 0.000 1.203 43 T HN 0.786 nan 8.240 nan 0.000 0.518 44 D N 0.384 120.821 120.400 0.060 0.000 2.636 44 D HA 0.231 4.871 4.640 -0.000 0.000 0.270 44 D C -0.107 176.214 176.300 0.034 0.000 1.430 44 D CA -0.110 53.915 54.000 0.041 0.000 0.796 44 D CB -0.226 40.592 40.800 0.030 0.000 1.117 44 D HN 0.661 nan 8.370 nan 0.000 0.480 45 D N -0.101 120.323 120.400 0.042 0.000 2.955 45 D HA -0.208 4.432 4.640 -0.000 0.000 0.226 45 D C 0.447 176.765 176.300 0.030 0.000 1.178 45 D CA 0.913 54.935 54.000 0.035 0.000 0.808 45 D CB -0.772 40.045 40.800 0.029 0.000 1.099 45 D HN 0.415 nan 8.370 nan 0.000 0.421 46 L N -1.030 120.212 121.223 0.032 0.000 3.794 46 L HA 0.192 4.532 4.340 -0.000 0.000 0.364 46 L C -0.970 175.919 176.870 0.031 0.000 1.297 46 L CA -0.182 54.674 54.840 0.027 0.000 1.130 46 L CB 1.322 43.392 42.059 0.019 0.000 1.442 46 L HN 0.013 nan 8.230 nan 0.000 0.616 47 V N -3.682 116.257 119.914 0.042 0.000 3.055 47 V HA 0.158 4.278 4.120 -0.000 0.000 0.249 47 V C -0.386 175.751 176.094 0.072 0.000 1.006 47 V CA -0.919 61.411 62.300 0.051 0.000 0.960 47 V CB -0.078 31.771 31.823 0.044 0.000 1.030 47 V HN 0.045 nan 8.190 nan 0.000 0.508 48 C N 5.783 125.129 119.300 0.076 0.000 2.311 48 C HA 0.531 4.991 4.460 -0.000 0.000 0.357 48 C C 0.578 175.646 174.990 0.131 0.000 1.086 48 C CA -0.137 58.939 59.018 0.097 0.000 1.486 48 C CB -1.247 26.540 27.740 0.079 0.000 1.974 48 C HN 0.755 nan 8.230 nan 0.000 0.508 49 L N 4.850 126.183 121.223 0.183 0.000 2.262 49 L HA 0.643 4.983 4.340 -0.000 0.000 0.288 49 L C -0.012 177.099 176.870 0.403 0.000 1.035 49 L CA -0.061 54.951 54.840 0.286 0.000 0.820 49 L CB 0.934 43.163 42.059 0.283 0.000 1.204 49 L HN 0.333 nan 8.230 nan 0.000 0.424 50 V N 4.621 124.705 119.914 0.283 0.000 2.876 50 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 50 V C -1.878 174.171 176.094 -0.076 0.000 1.085 50 V CA -0.466 61.931 62.300 0.163 0.000 0.945 50 V CB 2.501 34.386 31.823 0.103 0.000 1.017 50 V HN 0.561 nan 8.190 nan 0.000 0.428 51 Y N 5.385 125.460 120.300 -0.375 0.000 2.346 51 Y HA 0.674 5.224 4.550 -0.000 0.000 0.332 51 Y C -0.441 175.339 175.900 -0.201 0.000 0.985 51 Y CA -0.870 56.937 58.100 -0.487 0.000 1.112 51 Y CB 1.594 39.426 38.460 -1.046 0.000 1.170 51 Y HN 0.684 nan 8.280 nan 0.000 0.447 52 K N 4.085 124.098 120.400 -0.645 0.000 2.156 52 K HA 0.811 5.131 4.320 -0.000 0.000 0.254 52 K C -0.974 175.175 176.600 -0.752 0.000 0.950 52 K CA -0.897 55.058 56.287 -0.553 0.000 0.849 52 K CB 2.118 34.454 32.500 -0.274 0.000 1.100 52 K HN 0.664 nan 8.250 nan 0.000 0.434 53 T N 0.253 114.502 114.554 -0.508 0.000 2.868 53 T HA 0.188 4.538 4.350 -0.000 0.000 0.306 53 T C -0.651 173.923 174.700 -0.210 0.000 1.224 53 T CA -0.734 61.140 62.100 -0.377 0.000 1.012 53 T CB 1.463 70.105 68.868 -0.376 0.000 1.221 53 T HN 0.841 nan 8.240 nan 0.000 0.499 54 D N -1.002 119.307 120.400 -0.151 0.000 2.335 54 D HA 0.017 4.657 4.640 -0.000 0.000 0.284 54 D C 0.074 176.323 176.300 -0.085 0.000 1.096 54 D CA -0.065 53.870 54.000 -0.108 0.000 0.844 54 D CB 0.132 40.875 40.800 -0.094 0.000 1.454 54 D HN 0.245 nan 8.370 nan 0.000 0.526 55 Q N 0.811 120.560 119.800 -0.084 0.000 2.421 55 Q HA 0.453 4.793 4.340 -0.000 0.000 0.255 55 Q C 1.005 176.965 176.000 -0.066 0.000 1.013 55 Q CA 0.427 56.191 55.803 -0.065 0.000 0.895 55 Q CB 1.326 30.031 28.738 -0.055 0.000 1.271 55 Q HN 0.254 nan 8.270 nan 0.000 0.460 56 A N 2.279 125.067 122.820 -0.054 0.000 1.930 56 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 56 A C 1.785 179.335 177.584 -0.057 0.000 1.176 56 A CA 1.374 53.380 52.037 -0.051 0.000 0.632 56 A CB -0.318 18.658 19.000 -0.041 0.000 0.819 56 A HN 0.813 nan 8.150 nan 0.000 0.445 57 Q N -0.428 119.340 119.800 -0.053 0.000 2.443 57 Q HA -0.180 4.160 4.340 -0.000 0.000 0.213 57 Q C 0.279 176.228 176.000 -0.085 0.000 0.982 57 Q CA 1.518 57.288 55.803 -0.055 0.000 0.894 57 Q CB -0.410 28.303 28.738 -0.041 0.000 0.947 57 Q HN 0.450 nan 8.270 nan 0.000 0.480 58 D N 0.346 120.680 120.400 -0.109 0.000 2.349 58 D HA 0.013 4.653 4.640 -0.000 0.000 0.215 58 D C 1.698 177.885 176.300 -0.188 0.000 1.016 58 D CA 0.179 54.072 54.000 -0.179 0.000 0.870 58 D CB 0.320 41.017 40.800 -0.171 0.000 0.917 58 D HN 0.111 nan 8.370 nan 0.000 0.524 59 V N 1.033 120.876 119.914 -0.119 0.000 2.237 59 V HA -0.275 3.844 4.120 -0.000 0.000 0.245 59 V C 2.482 178.529 176.094 -0.079 0.000 1.046 59 V CA 1.638 63.881 62.300 -0.095 0.000 1.007 59 V CB -0.384 31.393 31.823 -0.078 0.000 0.638 59 V HN 0.156 nan 8.190 nan 0.000 0.445 60 K N 0.782 121.145 120.400 -0.062 0.000 2.049 60 K HA -0.328 3.992 4.320 -0.000 0.000 0.219 60 K C 2.232 178.837 176.600 0.008 0.000 1.056 60 K CA 2.698 58.971 56.287 -0.022 0.000 0.946 60 K CB -0.308 32.182 32.500 -0.016 0.000 0.723 60 K HN 0.656 nan 8.250 nan 0.000 0.453 61 K N 0.138 120.513 120.400 -0.043 0.000 2.097 61 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 61 K C 2.196 178.885 176.600 0.149 0.000 1.049 61 K CA 1.815 58.130 56.287 0.047 0.000 0.933 61 K CB -0.422 32.027 32.500 -0.085 0.000 0.717 61 K HN 0.242 nan 8.250 nan 0.000 0.442 62 I N 2.323 122.831 120.570 -0.103 0.000 2.226 62 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 62 I C 2.745 179.036 176.117 0.290 0.000 1.100 62 I CA 1.809 63.174 61.300 0.109 0.000 1.374 62 I CB -0.334 37.657 38.000 -0.016 0.000 1.057 62 I HN 0.378 nan 8.210 nan 0.000 0.413 63 E N 1.760 122.053 120.200 0.156 0.000 2.106 63 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 63 E C 1.924 178.659 176.600 0.225 0.000 0.984 63 E CA 1.499 57.997 56.400 0.163 0.000 0.806 63 E CB -0.335 29.409 29.700 0.073 0.000 0.750 63 E HN 0.316 nan 8.360 nan 0.000 0.458 64 K N -0.515 120.017 120.400 0.220 0.000 2.097 64 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 64 K C 1.975 178.733 176.600 0.263 0.000 1.050 64 K CA 1.250 57.659 56.287 0.203 0.000 0.938 64 K CB -0.415 32.199 32.500 0.190 0.000 0.718 64 K HN 0.187 nan 8.250 nan 0.000 0.442 65 F N 1.667 121.764 119.950 0.246 0.000 2.269 65 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 65 F C 2.209 178.112 175.800 0.171 0.000 1.082 65 F CA 1.511 59.647 58.000 0.227 0.000 1.360 65 F CB -0.305 38.952 39.000 0.429 0.000 1.041 65 F HN 0.122 nan 8.300 nan 0.000 0.512 66 H N -0.627 118.447 119.070 0.007 0.000 2.294 66 H HA 0.015 4.571 4.556 -0.000 0.000 0.306 66 H C 2.348 177.594 175.328 -0.136 0.000 1.065 66 H CA 2.109 58.082 56.048 -0.125 0.000 1.343 66 H CB -0.544 29.227 29.762 0.014 0.000 1.396 66 H HN 0.121 nan 8.280 nan 0.000 0.506 67 S N 0.267 115.896 115.700 -0.119 0.000 2.374 67 S HA -0.287 4.183 4.470 -0.000 0.000 0.227 67 S C 2.093 176.575 174.600 -0.196 0.000 1.037 67 S CA 1.663 59.755 58.200 -0.180 0.000 1.024 67 S CB -0.329 62.849 63.200 -0.037 0.000 0.861 67 S HN 0.560 nan 8.310 nan 0.000 0.456 68 Q N 0.855 120.565 119.800 -0.150 0.000 1.967 68 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 68 Q C 2.148 177.974 176.000 -0.291 0.000 0.985 68 Q CA 1.255 56.961 55.803 -0.162 0.000 0.839 68 Q CB -0.317 28.370 28.738 -0.084 0.000 0.906 68 Q HN 0.446 nan 8.270 nan 0.000 0.423 69 L N 0.376 121.335 121.223 -0.439 0.000 2.103 69 L HA -0.300 4.039 4.340 -0.000 0.000 0.215 69 L C 2.699 179.267 176.870 -0.503 0.000 1.080 69 L CA 1.582 56.055 54.840 -0.611 0.000 0.764 69 L CB -0.498 41.131 42.059 -0.717 0.000 0.890 69 L HN 0.530 nan 8.230 nan 0.000 0.435 70 M N -0.454 118.909 119.600 -0.395 0.000 2.086 70 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 70 M C 2.445 178.624 176.300 -0.200 0.000 1.067 70 M CA 1.703 56.829 55.300 -0.290 0.000 1.116 70 M CB -0.087 32.327 32.600 -0.311 0.000 1.348 70 M HN 0.095 nan 8.290 nan 0.000 0.407 71 R N 0.135 120.522 120.500 -0.187 0.000 2.120 71 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 71 R C 1.994 178.236 176.300 -0.097 0.000 1.123 71 R CA 1.203 57.232 56.100 -0.118 0.000 0.975 71 R CB -0.481 29.760 30.300 -0.098 0.000 0.866 71 R HN 0.456 nan 8.270 nan 0.000 0.446 72 L N -0.142 120.988 121.223 -0.154 0.000 2.395 72 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 72 L C 2.195 179.106 176.870 0.069 0.000 1.130 72 L CA 0.754 55.555 54.840 -0.064 0.000 0.826 72 L CB -0.176 41.782 42.059 -0.168 0.000 0.941 72 L HN 0.214 nan 8.230 nan 0.000 0.451 73 M N -1.594 118.008 119.600 0.003 0.000 2.476 73 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 73 M C 1.857 178.180 176.300 0.039 0.000 1.111 73 M CA 0.805 56.165 55.300 0.099 0.000 1.127 73 M CB 0.349 32.977 32.600 0.047 0.000 1.376 73 M HN 0.018 nan 8.290 nan 0.000 0.465 74 V N -0.109 119.803 119.914 -0.003 0.000 3.644 74 V HA 0.261 4.381 4.120 -0.000 0.000 0.267 74 V C 1.207 177.300 176.094 -0.002 0.000 1.277 74 V CA 0.088 62.384 62.300 -0.007 0.000 1.096 74 V CB 0.009 31.816 31.823 -0.026 0.000 0.828 74 V HN 0.320 nan 8.190 nan 0.000 0.446 75 A N 0.000 122.822 122.820 0.003 0.000 0.000 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 A CA 0.000 52.040 52.037 0.005 0.000 0.000 75 A CB 0.000 19.006 19.000 0.009 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000