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 1v55_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.064 124.883 122.820 -0.002 0.000 2.346 3 A HA 0.808 5.128 4.320 0.000 0.000 0.252 3 A C -0.235 177.348 177.584 -0.003 0.000 1.089 3 A CA -0.396 51.639 52.037 -0.003 0.000 0.797 3 A CB 0.095 19.094 19.000 -0.002 0.000 1.047 3 A HN 0.752 nan 8.150 nan 0.000 0.494 4 L N 0.868 122.089 121.223 -0.003 0.000 2.325 4 L HA 0.564 4.904 4.340 0.000 0.000 0.279 4 L C 0.793 177.660 176.870 -0.004 0.000 1.054 4 L CA -0.518 54.320 54.840 -0.004 0.000 0.804 4 L CB 1.519 43.575 42.059 -0.004 0.000 1.200 4 L HN 0.806 nan 8.230 nan 0.000 0.436 5 A N 2.829 125.646 122.820 -0.005 0.000 2.407 5 A HA 0.194 4.514 4.320 0.000 0.000 0.248 5 A C 0.026 177.606 177.584 -0.006 0.000 1.082 5 A CA -0.328 51.706 52.037 -0.005 0.000 0.785 5 A CB 0.263 19.260 19.000 -0.006 0.000 1.020 5 A HN 0.731 nan 8.150 nan 0.000 0.489 6 K N 3.152 123.548 120.400 -0.005 0.000 2.363 6 K HA 0.243 4.563 4.320 0.000 0.000 0.289 6 K C -1.880 174.715 176.600 -0.007 0.000 1.063 6 K CA -1.085 55.199 56.287 -0.006 0.000 0.967 6 K CB 0.227 32.725 32.500 -0.005 0.000 0.987 6 K HN 0.640 nan 8.250 nan 0.000 0.473 7 P HA 0.044 nan 4.420 nan 0.000 0.276 7 P C -0.892 176.402 177.300 -0.010 0.000 1.261 7 P CA -0.612 62.482 63.100 -0.010 0.000 0.800 7 P CB 0.667 32.359 31.700 -0.012 0.000 1.066 8 Q N 0.684 120.477 119.800 -0.012 0.000 2.289 8 Q HA 0.113 4.453 4.340 0.000 0.000 0.273 8 Q C 0.219 176.213 176.000 -0.010 0.000 1.029 8 Q CA 0.730 56.526 55.803 -0.011 0.000 0.896 8 Q CB 0.771 29.500 28.738 -0.015 0.000 1.182 8 Q HN 0.454 nan 8.270 nan 0.000 0.385 9 M N 3.103 122.699 119.600 -0.007 0.000 2.300 9 M HA 0.204 4.684 4.480 0.000 0.000 0.313 9 M C -0.129 176.169 176.300 -0.004 0.000 0.988 9 M CA 0.192 55.489 55.300 -0.006 0.000 1.012 9 M CB 0.849 33.446 32.600 -0.005 0.000 1.586 9 M HN 0.241 nan 8.290 nan 0.000 0.562 10 R N -0.111 120.387 120.500 -0.003 0.000 2.778 10 R HA 0.660 5.000 4.340 0.000 0.000 0.277 10 R C 0.648 176.949 176.300 0.001 0.000 0.977 10 R CA -0.494 55.605 56.100 -0.001 0.000 0.950 10 R CB 1.004 31.304 30.300 -0.000 0.000 1.165 10 R HN 0.201 nan 8.270 nan 0.000 0.474 11 G N 1.475 110.277 108.800 0.003 0.000 2.305 11 G HA2 -0.268 3.692 3.960 0.000 0.000 0.287 11 G HA3 -0.268 3.692 3.960 0.000 0.000 0.287 11 G C 0.528 175.433 174.900 0.008 0.000 1.036 11 G CA 0.344 45.448 45.100 0.007 0.000 0.887 11 G HN 0.588 nan 8.290 nan 0.000 0.505 12 L N -1.334 119.892 121.223 0.005 0.000 2.093 12 L HA -0.002 4.338 4.340 0.000 0.000 0.208 12 L C 2.817 179.696 176.870 0.015 0.000 1.085 12 L CA 1.458 56.300 54.840 0.004 0.000 0.755 12 L CB -0.362 41.695 42.059 -0.002 0.000 0.904 12 L HN 0.415 nan 8.230 nan 0.000 0.435 13 L N 0.023 121.256 121.223 0.017 0.000 2.056 13 L HA -0.093 4.247 4.340 0.000 0.000 0.207 13 L C 2.638 179.532 176.870 0.040 0.000 1.078 13 L CA 1.845 56.701 54.840 0.026 0.000 0.749 13 L CB -0.527 41.543 42.059 0.018 0.000 0.901 13 L HN 0.124 nan 8.230 nan 0.000 0.433 14 A N -0.305 122.535 122.820 0.033 0.000 1.933 14 A HA -0.217 4.103 4.320 0.000 0.000 0.218 14 A C 2.495 180.112 177.584 0.054 0.000 1.175 14 A CA 1.621 53.681 52.037 0.039 0.000 0.628 14 A CB -0.701 18.314 19.000 0.026 0.000 0.814 14 A HN 0.466 nan 8.150 nan 0.000 0.444 15 R N 0.243 120.770 120.500 0.046 0.000 2.081 15 R HA -0.114 4.226 4.340 0.000 0.000 0.235 15 R C 2.283 178.639 176.300 0.094 0.000 1.131 15 R CA 1.837 57.968 56.100 0.052 0.000 0.960 15 R CB -0.575 29.735 30.300 0.017 0.000 0.856 15 R HN 0.606 nan 8.270 nan 0.000 0.436 16 R N 0.435 120.995 120.500 0.101 0.000 2.075 16 R HA -0.135 4.205 4.340 0.000 0.000 0.232 16 R C 2.441 178.931 176.300 0.316 0.000 1.126 16 R CA 1.384 57.605 56.100 0.201 0.000 0.963 16 R CB -0.389 30.005 30.300 0.156 0.000 0.858 16 R HN 0.238 nan 8.270 nan 0.000 0.435 17 L N 1.533 122.868 121.223 0.187 0.000 2.017 17 L HA -0.185 4.155 4.340 0.000 0.000 0.208 17 L C 2.611 179.578 176.870 0.162 0.000 1.073 17 L CA 2.002 56.938 54.840 0.160 0.000 0.745 17 L CB -0.648 41.463 42.059 0.087 0.000 0.894 17 L HN 0.146 nan 8.230 nan 0.000 0.432 18 R N -1.249 119.329 120.500 0.131 0.000 2.080 18 R HA -0.280 4.060 4.340 0.000 0.000 0.236 18 R C 2.418 178.783 176.300 0.109 0.000 1.137 18 R CA 2.302 58.460 56.100 0.097 0.000 0.943 18 R CB -0.862 29.488 30.300 0.082 0.000 0.846 18 R HN 0.437 nan 8.270 nan 0.000 0.431 19 F N 0.874 120.810 119.950 -0.024 0.000 2.095 19 F HA -0.238 4.289 4.527 0.000 0.000 0.298 19 F C 1.862 177.563 175.800 -0.165 0.000 1.104 19 F CA 2.315 60.241 58.000 -0.124 0.000 1.232 19 F CB -0.134 38.738 39.000 -0.213 0.000 0.987 19 F HN 0.227 nan 8.300 nan 0.000 0.475 20 H N -1.032 118.120 119.070 0.136 0.000 2.470 20 H HA -0.016 4.540 4.556 0.000 0.000 0.289 20 H C 2.171 177.497 175.328 -0.002 0.000 1.033 20 H CA 1.009 57.082 56.048 0.041 0.000 1.331 20 H CB 0.039 29.872 29.762 0.119 0.000 1.414 20 H HN 0.179 nan 8.280 nan 0.000 0.545 21 I N 0.089 120.726 120.570 0.112 0.000 2.315 21 I HA -0.178 3.992 4.170 0.000 0.000 0.248 21 I C 2.065 178.209 176.117 0.044 0.000 1.117 21 I CA 0.866 62.208 61.300 0.070 0.000 1.404 21 I CB -0.581 37.446 38.000 0.045 0.000 1.071 21 I HN 0.157 nan 8.210 nan 0.000 0.419 22 V N 1.010 120.912 119.914 -0.021 0.000 2.358 22 V HA -0.161 3.959 4.120 0.000 0.000 0.246 22 V C 2.619 178.709 176.094 -0.007 0.000 1.047 22 V CA 1.925 64.207 62.300 -0.030 0.000 1.035 22 V CB -1.226 30.527 31.823 -0.116 0.000 0.658 22 V HN 0.485 nan 8.190 nan 0.000 0.452 23 G N -0.489 108.232 108.800 -0.132 0.000 2.422 23 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 23 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 23 G C 1.759 176.662 174.900 0.005 0.000 1.146 23 G CA 0.967 45.995 45.100 -0.119 0.000 0.769 23 G HN 0.594 nan 8.290 nan 0.000 0.547 24 A N 0.426 123.280 122.820 0.056 0.000 1.933 24 A HA 0.059 4.379 4.320 0.000 0.000 0.218 24 A C 2.142 179.788 177.584 0.103 0.000 1.175 24 A CA 1.555 53.635 52.037 0.072 0.000 0.628 24 A CB -0.526 18.522 19.000 0.080 0.000 0.814 24 A HN 0.424 nan 8.150 nan 0.000 0.444 25 F N 0.375 120.315 119.950 -0.017 0.000 2.134 25 F HA -0.183 4.344 4.527 0.000 0.000 0.299 25 F C 2.201 178.001 175.800 -0.000 0.000 1.097 25 F CA 1.884 59.879 58.000 -0.007 0.000 1.264 25 F CB -0.193 38.798 39.000 -0.016 0.000 1.001 25 F HN 0.095 nan 8.300 nan 0.000 0.479 26 M N -0.206 119.376 119.600 -0.030 0.000 2.117 26 M HA -0.143 4.337 4.480 0.000 0.000 0.262 26 M C 2.252 178.482 176.300 -0.116 0.000 1.065 26 M CA 1.187 56.411 55.300 -0.126 0.000 1.114 26 M CB -1.544 31.038 32.600 -0.030 0.000 1.361 26 M HN 0.089 nan 8.290 nan 0.000 0.408 27 V N -0.106 119.777 119.914 -0.051 0.000 2.427 27 V HA -0.204 3.916 4.120 0.000 0.000 0.248 27 V C 2.508 178.612 176.094 0.017 0.000 1.051 27 V CA 1.717 64.009 62.300 -0.012 0.000 1.048 27 V CB -0.782 31.040 31.823 -0.002 0.000 0.666 27 V HN 0.432 nan 8.190 nan 0.000 0.456 28 S N -0.037 115.648 115.700 -0.024 0.000 2.368 28 S HA -0.135 4.335 4.470 0.000 0.000 0.225 28 S C 1.872 176.481 174.600 0.016 0.000 1.030 28 S CA 1.277 59.490 58.200 0.021 0.000 0.999 28 S CB -0.322 62.864 63.200 -0.023 0.000 0.844 28 S HN 0.342 nan 8.310 nan 0.000 0.459 29 L N 1.533 122.651 121.223 -0.174 0.000 2.046 29 L HA 0.012 4.352 4.340 0.000 0.000 0.208 29 L C 2.508 179.346 176.870 -0.053 0.000 1.077 29 L CA 1.730 56.458 54.840 -0.188 0.000 0.747 29 L CB -1.426 40.414 42.059 -0.364 0.000 0.896 29 L HN 0.385 nan 8.230 nan 0.000 0.432 30 G N -1.726 107.065 108.800 -0.015 0.000 2.402 30 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 30 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 30 G C 1.656 176.640 174.900 0.139 0.000 1.162 30 G CA 0.709 45.833 45.100 0.040 0.000 0.777 30 G HN 0.409 nan 8.290 nan 0.000 0.539 31 F N 2.320 122.306 119.950 0.060 0.000 2.146 31 F HA 0.139 4.666 4.527 0.000 0.000 0.298 31 F C 2.756 178.704 175.800 0.247 0.000 1.096 31 F CA 1.366 59.467 58.000 0.169 0.000 1.275 31 F CB -0.183 38.872 39.000 0.092 0.000 1.008 31 F HN 0.227 nan 8.300 nan 0.000 0.480 32 A N 0.190 123.003 122.820 -0.010 0.000 1.859 32 A HA -0.233 4.087 4.320 0.000 0.000 0.217 32 A C 2.201 179.735 177.584 -0.083 0.000 1.198 32 A CA 2.633 54.606 52.037 -0.107 0.000 0.629 32 A CB -1.582 17.418 19.000 0.001 0.000 0.830 32 A HN 0.464 nan 8.150 nan 0.000 0.446 33 T N -0.721 113.823 114.554 -0.017 0.000 2.665 33 T HA -0.189 4.161 4.350 0.000 0.000 0.268 33 T C 1.603 176.325 174.700 0.036 0.000 1.035 33 T CA 1.796 63.897 62.100 0.001 0.000 1.151 33 T CB -0.463 68.401 68.868 -0.006 0.000 0.862 33 T HN 0.530 nan 8.240 nan 0.000 0.438 34 F N 0.752 120.663 119.950 -0.064 0.000 2.102 34 F HA -0.145 4.382 4.527 0.000 0.000 0.298 34 F C 2.164 177.988 175.800 0.040 0.000 1.105 34 F CA 1.102 59.118 58.000 0.026 0.000 1.239 34 F CB -0.710 38.299 39.000 0.014 0.000 0.991 34 F HN 0.193 nan 8.300 nan 0.000 0.474 35 Y N 1.439 121.405 120.300 -0.558 0.000 2.145 35 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 35 Y C 1.716 177.391 175.900 -0.375 0.000 1.145 35 Y CA 1.856 59.574 58.100 -0.637 0.000 1.148 35 Y CB -0.452 37.554 38.460 -0.757 0.000 0.981 35 Y HN -0.031 nan 8.280 nan 0.000 0.507 36 K N -0.307 120.069 120.400 -0.040 0.000 3.077 36 K HA -0.002 4.318 4.320 0.000 0.000 0.269 36 K C -0.144 176.451 176.600 -0.008 0.000 0.973 36 K CA 0.571 56.850 56.287 -0.014 0.000 1.162 36 K CB -0.472 32.051 32.500 0.038 0.000 1.079 36 K HN 0.500 nan 8.250 nan 0.000 0.456 37 F N -2.400 117.360 119.950 -0.316 0.000 1.919 37 F HA 0.191 4.718 4.527 0.000 0.000 0.298 37 F C 1.271 176.853 175.800 -0.363 0.000 1.024 37 F CA 0.076 57.910 58.000 -0.275 0.000 1.207 37 F CB -0.063 38.805 39.000 -0.219 0.000 1.517 37 F HN -0.097 nan 8.300 nan 0.000 0.549 38 A N 0.241 122.503 122.820 -0.930 0.000 2.169 38 A HA 0.378 4.698 4.320 0.000 0.000 0.212 38 A C 1.256 178.401 177.584 -0.732 0.000 1.153 38 A CA 1.800 53.221 52.037 -1.027 0.000 0.756 38 A CB -0.390 17.948 19.000 -1.103 0.000 0.813 38 A HN 0.296 nan 8.150 nan 0.000 0.471 39 V N -2.318 117.152 119.914 -0.740 0.000 3.279 39 V HA 0.176 4.296 4.120 0.000 0.000 0.213 39 V C 2.585 178.405 176.094 -0.456 0.000 1.335 39 V CA 0.663 62.576 62.300 -0.645 0.000 1.317 39 V CB -0.790 30.424 31.823 -1.015 0.000 1.209 39 V HN 0.368 nan 8.190 nan 0.000 0.525 40 A N 0.206 122.755 122.820 -0.452 0.000 1.835 40 A HA -0.188 4.132 4.320 0.000 0.000 0.215 40 A C 2.031 179.529 177.584 -0.143 0.000 1.199 40 A CA 1.992 53.908 52.037 -0.201 0.000 0.615 40 A CB -0.550 18.397 19.000 -0.087 0.000 0.838 40 A HN 0.470 nan 8.150 nan 0.000 0.444 41 E N -0.316 119.797 120.200 -0.146 0.000 2.153 41 E HA -0.176 4.174 4.350 0.000 0.000 0.194 41 E C 1.985 178.510 176.600 -0.124 0.000 0.988 41 E CA 1.242 57.585 56.400 -0.095 0.000 0.811 41 E CB -0.287 29.386 29.700 -0.044 0.000 0.746 41 E HN 0.689 nan 8.360 nan 0.000 0.466 42 K N 0.837 121.102 120.400 -0.225 0.000 2.063 42 K HA -0.203 4.117 4.320 0.000 0.000 0.208 42 K C 2.256 178.793 176.600 -0.105 0.000 1.048 42 K CA 1.489 57.649 56.287 -0.212 0.000 0.928 42 K CB 0.004 32.321 32.500 -0.306 0.000 0.713 42 K HN -0.128 nan 8.250 nan 0.000 0.442 43 R N 1.083 121.535 120.500 -0.080 0.000 2.073 43 R HA -0.099 4.241 4.340 0.000 0.000 0.234 43 R C 1.998 178.386 176.300 0.147 0.000 1.134 43 R CA 1.853 57.980 56.100 0.044 0.000 0.952 43 R CB 0.002 30.312 30.300 0.017 0.000 0.850 43 R HN 0.106 nan 8.270 nan 0.000 0.433 44 K N 0.037 120.474 120.400 0.062 0.000 2.057 44 K HA -0.175 4.145 4.320 0.000 0.000 0.207 44 K C 2.106 178.771 176.600 0.107 0.000 1.049 44 K CA 1.718 58.056 56.287 0.085 0.000 0.931 44 K CB -0.103 32.414 32.500 0.030 0.000 0.714 44 K HN 0.115 nan 8.250 nan 0.000 0.440 45 K N 0.715 121.146 120.400 0.050 0.000 2.057 45 K HA -0.100 4.220 4.320 0.000 0.000 0.206 45 K C 2.110 178.735 176.600 0.041 0.000 1.050 45 K CA 1.119 57.429 56.287 0.038 0.000 0.935 45 K CB -0.082 32.417 32.500 -0.001 0.000 0.715 45 K HN 0.119 nan 8.250 nan 0.000 0.439 46 A N 0.356 123.182 122.820 0.011 0.000 1.883 46 A HA -0.198 4.122 4.320 0.000 0.000 0.217 46 A C 1.977 179.500 177.584 -0.102 0.000 1.186 46 A CA 1.541 53.537 52.037 -0.068 0.000 0.624 46 A CB -0.965 17.951 19.000 -0.139 0.000 0.822 46 A HN 0.444 nan 8.150 nan 0.000 0.444 47 Y N -0.338 119.981 120.300 0.032 0.000 2.200 47 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 47 Y C 2.946 178.978 175.900 0.219 0.000 1.137 47 Y CA 1.067 59.236 58.100 0.114 0.000 1.163 47 Y CB -0.467 38.058 38.460 0.108 0.000 0.988 47 Y HN 0.332 nan 8.280 nan 0.000 0.518 48 A N 0.066 123.052 122.820 0.276 0.000 1.902 48 A HA -0.196 4.124 4.320 0.000 0.000 0.217 48 A C 1.831 179.516 177.584 0.167 0.000 1.181 48 A CA 2.117 54.282 52.037 0.213 0.000 0.623 48 A CB -0.686 18.395 19.000 0.136 0.000 0.818 48 A HN 0.360 nan 8.150 nan 0.000 0.443 49 D N -1.243 119.222 120.400 0.108 0.000 2.117 49 D HA -0.096 4.544 4.640 0.000 0.000 0.198 49 D C 1.618 177.945 176.300 0.046 0.000 0.982 49 D CA 1.074 55.110 54.000 0.060 0.000 0.828 49 D CB -0.456 40.359 40.800 0.026 0.000 0.967 49 D HN 0.478 nan 8.370 nan 0.000 0.464 50 F N 0.300 120.166 119.950 -0.141 0.000 2.075 50 F HA -0.241 4.286 4.527 0.000 0.000 0.297 50 F C 1.943 177.582 175.800 -0.268 0.000 1.113 50 F CA 1.488 59.315 58.000 -0.289 0.000 1.218 50 F CB -0.354 38.316 39.000 -0.550 0.000 0.984 50 F HN -0.034 nan 8.300 nan 0.000 0.472 51 Y N -0.247 120.162 120.300 0.182 0.000 2.561 51 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 51 Y C 2.478 178.444 175.900 0.111 0.000 1.141 51 Y CA 0.677 58.863 58.100 0.144 0.000 1.303 51 Y CB -0.403 38.173 38.460 0.194 0.000 1.015 51 Y HN 0.016 nan 8.280 nan 0.000 0.547 52 R N 1.048 121.659 120.500 0.184 0.000 2.097 52 R HA -0.172 4.168 4.340 0.000 0.000 0.236 52 R C 0.414 176.769 176.300 0.092 0.000 1.135 52 R CA 2.081 58.254 56.100 0.122 0.000 0.934 52 R CB -0.114 30.229 30.300 0.072 0.000 0.846 52 R HN 0.208 nan 8.270 nan 0.000 0.431 53 N N -0.293 118.434 118.700 0.045 0.000 2.467 53 N HA -0.021 4.719 4.740 0.000 0.000 0.278 53 N C -1.361 174.151 175.510 0.004 0.000 1.306 53 N CA -0.223 52.838 53.050 0.019 0.000 0.905 53 N CB 0.688 39.168 38.487 -0.011 0.000 1.236 53 N HN 0.184 nan 8.380 nan 0.000 0.509 54 Y N 1.998 122.237 120.300 -0.102 0.000 2.442 54 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 54 Y C -0.107 175.768 175.900 -0.042 0.000 1.129 54 Y CA -0.314 57.689 58.100 -0.162 0.000 1.365 54 Y CB 0.567 38.944 38.460 -0.140 0.000 1.233 54 Y HN -0.029 nan 8.280 nan 0.000 0.529 55 D N 3.853 123.855 120.400 -0.664 0.000 2.461 55 D HA 0.129 4.769 4.640 0.000 0.000 0.240 55 D C 0.640 176.477 176.300 -0.772 0.000 1.094 55 D CA 0.041 53.723 54.000 -0.529 0.000 0.868 55 D CB 1.070 41.721 40.800 -0.248 0.000 1.062 55 D HN 0.671 nan 8.370 nan 0.000 0.530 56 S N 3.553 118.804 115.700 -0.749 0.000 2.399 56 S HA -0.178 4.292 4.470 0.000 0.000 0.231 56 S C 1.830 176.387 174.600 -0.072 0.000 1.022 56 S CA 0.452 58.411 58.200 -0.401 0.000 0.983 56 S CB -0.100 63.069 63.200 -0.053 0.000 0.803 56 S HN 0.431 nan 8.310 nan 0.000 0.480 57 M N 1.817 121.381 119.600 -0.059 0.000 2.156 57 M HA 0.099 4.579 4.480 0.000 0.000 0.264 57 M C 2.319 178.688 176.300 0.116 0.000 1.067 57 M CA 1.484 56.825 55.300 0.070 0.000 1.131 57 M CB -1.058 31.557 32.600 0.026 0.000 1.368 57 M HN 0.500 nan 8.290 nan 0.000 0.416 58 K N 0.098 120.498 120.400 -0.001 0.000 2.057 58 K HA -0.218 4.102 4.320 0.000 0.000 0.207 58 K C 1.694 178.311 176.600 0.028 0.000 1.049 58 K CA 1.816 58.101 56.287 -0.002 0.000 0.931 58 K CB -0.117 32.348 32.500 -0.058 0.000 0.714 58 K HN 0.102 nan 8.250 nan 0.000 0.440 59 D N 0.163 120.577 120.400 0.024 0.000 2.104 59 D HA -0.216 4.424 4.640 0.000 0.000 0.194 59 D C 1.757 178.173 176.300 0.192 0.000 0.994 59 D CA 1.137 55.208 54.000 0.119 0.000 0.830 59 D CB -0.235 40.691 40.800 0.210 0.000 0.959 59 D HN 0.320 nan 8.370 nan 0.000 0.452 60 F N 0.929 120.950 119.950 0.118 0.000 2.134 60 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 60 F C 2.193 178.112 175.800 0.199 0.000 1.097 60 F CA 1.316 59.438 58.000 0.202 0.000 1.264 60 F CB -0.129 38.939 39.000 0.115 0.000 1.001 60 F HN -0.145 nan 8.300 nan 0.000 0.479 61 E N 0.883 121.034 120.200 -0.081 0.000 2.085 61 E HA -0.218 4.132 4.350 0.000 0.000 0.194 61 E C 2.051 178.545 176.600 -0.177 0.000 0.994 61 E CA 1.928 58.215 56.400 -0.189 0.000 0.801 61 E CB -0.289 29.407 29.700 -0.006 0.000 0.743 61 E HN 0.612 nan 8.360 nan 0.000 0.453 62 E N -0.598 119.550 120.200 -0.087 0.000 2.051 62 E HA -0.181 4.169 4.350 0.000 0.000 0.192 62 E C 2.153 178.686 176.600 -0.111 0.000 0.991 62 E CA 1.392 57.749 56.400 -0.071 0.000 0.799 62 E CB -0.174 29.510 29.700 -0.027 0.000 0.748 62 E HN 0.318 nan 8.360 nan 0.000 0.449 63 M N 0.143 119.672 119.600 -0.118 0.000 2.159 63 M HA -0.144 4.336 4.480 0.000 0.000 0.263 63 M C 2.491 178.607 176.300 -0.308 0.000 1.063 63 M CA 1.245 56.410 55.300 -0.224 0.000 1.110 63 M CB -0.233 32.237 32.600 -0.216 0.000 1.374 63 M HN 0.001 nan 8.290 nan 0.000 0.411 64 R N 1.116 121.479 120.500 -0.229 0.000 2.073 64 R HA -0.144 4.196 4.340 0.000 0.000 0.234 64 R C 1.969 178.203 176.300 -0.110 0.000 1.134 64 R CA 1.628 57.654 56.100 -0.124 0.000 0.952 64 R CB -0.028 30.027 30.300 -0.408 0.000 0.850 64 R HN 0.277 nan 8.270 nan 0.000 0.433 65 K N -0.233 120.090 120.400 -0.129 0.000 2.147 65 K HA -0.077 4.243 4.320 0.000 0.000 0.205 65 K C 1.857 178.410 176.600 -0.078 0.000 1.049 65 K CA 1.255 57.492 56.287 -0.083 0.000 0.936 65 K CB -0.036 32.421 32.500 -0.073 0.000 0.722 65 K HN 0.232 nan 8.250 nan 0.000 0.446 66 A N 0.494 123.250 122.820 -0.107 0.000 2.167 66 A HA 0.109 4.429 4.320 0.000 0.000 0.214 66 A C 1.424 178.944 177.584 -0.107 0.000 1.151 66 A CA 0.929 52.904 52.037 -0.104 0.000 0.735 66 A CB -0.431 18.494 19.000 -0.124 0.000 0.802 66 A HN 0.409 nan 8.150 nan 0.000 0.467 67 G N -0.052 108.681 108.800 -0.111 0.000 2.160 67 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 67 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 67 G C 0.725 175.553 174.900 -0.120 0.000 1.022 67 G CA 0.558 45.610 45.100 -0.080 0.000 0.741 67 G HN 1.294 nan 8.290 nan 0.000 0.508 68 I N -3.465 116.941 120.570 -0.272 0.000 2.876 68 I HA 0.425 4.595 4.170 0.000 0.000 0.264 68 I C 1.167 177.130 176.117 -0.257 0.000 1.204 68 I CA -0.114 60.990 61.300 -0.326 0.000 1.485 68 I CB -0.048 37.663 38.000 -0.481 0.000 1.103 68 I HN 0.087 nan 8.210 nan 0.000 0.446 69 F N 1.551 121.509 119.950 0.013 0.000 2.375 69 F HA 0.315 4.842 4.527 -0.000 0.000 0.333 69 F C 1.603 177.426 175.800 0.039 0.000 1.104 69 F CA -0.436 57.590 58.000 0.044 0.000 1.149 69 F CB 0.943 39.994 39.000 0.084 0.000 1.190 69 F HN -0.099 nan 8.300 nan 0.000 0.533 70 Q N 0.621 120.587 119.800 0.278 0.000 2.250 70 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 70 Q C 1.954 178.032 176.000 0.130 0.000 0.941 70 Q CA 1.243 57.139 55.803 0.154 0.000 0.872 70 Q CB 0.179 28.987 28.738 0.117 0.000 0.965 70 Q HN 0.799 nan 8.270 nan 0.000 0.480 71 S N -0.920 114.861 115.700 0.136 0.000 2.503 71 S HA 0.326 4.796 4.470 0.000 0.000 0.215 71 S C 0.546 175.188 174.600 0.070 0.000 1.003 71 S CA -0.058 58.184 58.200 0.069 0.000 0.910 71 S CB 0.724 63.932 63.200 0.014 0.000 0.790 71 S HN 0.177 nan 8.310 nan 0.000 0.514 72 A N 1.603 124.502 122.820 0.131 0.000 2.375 72 A HA 0.723 5.043 4.320 0.000 0.000 0.291 72 A C -0.310 177.387 177.584 0.187 0.000 1.160 72 A CA -0.807 51.324 52.037 0.157 0.000 0.747 72 A CB 1.114 20.241 19.000 0.212 0.000 1.170 72 A HN 0.105 nan 8.150 nan 0.000 0.458 73 K N 0.000 120.471 120.400 0.119 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.339 56.287 0.087 0.000 0.838 73 K CB 0.000 32.536 32.500 0.061 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543