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 2j9d_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QXXXXXXXXX DATA SEQUENCE XXXXVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.907 174.900 0.011 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 S N 0.329 116.036 115.700 0.012 0.000 2.499 0 S HA 0.644 5.114 4.470 -0.000 0.000 0.279 0 S C 0.209 174.817 174.600 0.013 0.000 1.219 0 S CA -0.516 57.691 58.200 0.011 0.000 1.062 0 S CB 0.203 63.409 63.200 0.010 0.000 0.978 0 S HN 0.405 nan 8.310 nan 0.000 0.489 1 M N 4.482 124.090 119.600 0.013 0.000 2.508 1 M HA 0.572 5.052 4.480 -0.000 0.000 0.327 1 M C -0.522 175.785 176.300 0.011 0.000 1.160 1 M CA -0.738 54.571 55.300 0.014 0.000 0.980 1 M CB 1.701 34.310 32.600 0.015 0.000 1.693 1 M HN 0.421 nan 8.290 nan 0.000 0.452 2 K N 1.685 122.091 120.400 0.010 0.000 2.464 2 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 2 K C -0.955 175.648 176.600 0.005 0.000 0.933 2 K CA -0.681 55.611 56.287 0.008 0.000 0.801 2 K CB 2.931 35.433 32.500 0.003 0.000 1.271 2 K HN 0.555 nan 8.250 nan 0.000 0.430 3 K N 2.134 122.541 120.400 0.011 0.000 2.234 3 K HA 0.294 4.614 4.320 -0.000 0.000 0.277 3 K C -0.820 175.788 176.600 0.014 0.000 1.038 3 K CA -0.511 55.784 56.287 0.012 0.000 0.888 3 K CB 1.008 33.521 32.500 0.021 0.000 1.091 3 K HN 0.264 nan 8.250 nan 0.000 0.467 4 V N 5.103 125.012 119.914 -0.008 0.000 2.364 4 V HA 0.194 4.314 4.120 -0.000 0.000 0.272 4 V C -0.371 175.716 176.094 -0.012 0.000 1.036 4 V CA -0.535 61.752 62.300 -0.021 0.000 0.880 4 V CB 1.080 32.860 31.823 -0.071 0.000 0.991 4 V HN 0.786 nan 8.190 nan 0.000 0.460 5 E N 3.621 123.830 120.200 0.016 0.000 2.151 5 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 5 E C -0.449 176.098 176.600 -0.089 0.000 0.936 5 E CA -0.547 55.863 56.400 0.017 0.000 0.777 5 E CB 2.199 31.983 29.700 0.139 0.000 1.108 5 E HN 0.750 nan 8.360 nan 0.000 0.401 6 A N 4.303 127.065 122.820 -0.097 0.000 2.343 6 A HA 0.525 4.845 4.320 -0.000 0.000 0.316 6 A C -0.685 176.831 177.584 -0.113 0.000 1.104 6 A CA -0.721 51.223 52.037 -0.155 0.000 0.768 6 A CB 0.725 19.653 19.000 -0.119 0.000 1.213 6 A HN 0.507 nan 8.150 nan 0.000 0.456 7 I N 4.588 125.068 120.570 -0.149 0.000 2.328 7 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 7 I C -0.062 176.011 176.117 -0.074 0.000 1.012 7 I CA 0.001 61.255 61.300 -0.076 0.000 1.195 7 I CB 0.216 38.189 38.000 -0.045 0.000 1.350 7 I HN 0.724 nan 8.210 nan 0.000 0.464 8 I N 3.348 123.889 120.570 -0.048 0.000 3.239 8 I HA 0.622 4.792 4.170 -0.000 0.000 0.314 8 I C -0.085 176.017 176.117 -0.025 0.000 1.126 8 I CA -1.399 59.876 61.300 -0.042 0.000 0.973 8 I CB 1.675 39.649 38.000 -0.043 0.000 1.252 8 I HN 0.309 nan 8.210 nan 0.000 0.463 9 R N 1.792 122.279 120.500 -0.022 0.000 2.489 9 R HA 0.203 4.543 4.340 -0.000 0.000 0.287 9 R C -1.833 174.460 176.300 -0.011 0.000 1.053 9 R CA -1.124 54.968 56.100 -0.014 0.000 1.036 9 R CB 0.134 30.427 30.300 -0.013 0.000 0.966 9 R HN 0.465 nan 8.270 nan 0.000 0.432 10 P HA -0.229 nan 4.420 nan 0.000 0.218 10 P C 0.784 178.081 177.300 -0.005 0.000 1.148 10 P CA 1.202 64.299 63.100 -0.005 0.000 0.822 10 P CB 0.139 31.838 31.700 -0.002 0.000 0.784 11 E N -0.285 119.912 120.200 -0.005 0.000 2.478 11 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 11 E C 1.089 177.686 176.600 -0.005 0.000 1.046 11 E CA 0.927 57.325 56.400 -0.004 0.000 0.870 11 E CB -0.460 29.238 29.700 -0.004 0.000 0.818 11 E HN 0.181 nan 8.360 nan 0.000 0.527 12 K N 0.530 120.925 120.400 -0.008 0.000 2.374 12 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 12 K C 1.826 178.421 176.600 -0.008 0.000 1.023 12 K CA -0.108 56.173 56.287 -0.009 0.000 1.103 12 K CB 0.000 32.492 32.500 -0.014 0.000 0.848 12 K HN 0.140 nan 8.250 nan 0.000 0.528 13 L N 2.088 123.307 121.223 -0.007 0.000 2.012 13 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 13 L C 2.272 179.141 176.870 -0.001 0.000 1.073 13 L CA 2.148 56.986 54.840 -0.005 0.000 0.748 13 L CB -0.502 41.555 42.059 -0.003 0.000 0.891 13 L HN 0.118 nan 8.230 nan 0.000 0.431 14 E N -0.382 119.818 120.200 -0.000 0.000 2.051 14 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 14 E C 2.069 178.671 176.600 0.003 0.000 0.991 14 E CA 1.900 58.301 56.400 0.002 0.000 0.799 14 E CB -0.595 29.106 29.700 0.002 0.000 0.748 14 E HN 0.482 nan 8.360 nan 0.000 0.449 15 I N -0.118 120.453 120.570 0.001 0.000 2.252 15 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 15 I C 2.093 178.213 176.117 0.004 0.000 1.102 15 I CA 0.912 62.213 61.300 0.002 0.000 1.385 15 I CB -0.528 37.472 38.000 -0.000 0.000 1.064 15 I HN 0.105 nan 8.210 nan 0.000 0.414 16 V N 2.031 121.945 119.914 0.000 0.000 2.295 16 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 16 V C 2.569 178.669 176.094 0.010 0.000 1.049 16 V CA 2.271 64.571 62.300 0.000 0.000 1.024 16 V CB -1.075 30.741 31.823 -0.011 0.000 0.648 16 V HN 0.571 nan 8.190 nan 0.000 0.447 17 K N 0.487 120.893 120.400 0.010 0.000 2.097 17 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 17 K C 2.114 178.729 176.600 0.026 0.000 1.050 17 K CA 1.835 58.134 56.287 0.019 0.000 0.938 17 K CB -0.247 32.261 32.500 0.014 0.000 0.718 17 K HN 0.242 nan 8.250 nan 0.000 0.442 18 K N 0.828 121.239 120.400 0.019 0.000 2.002 18 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 18 K C 2.149 178.765 176.600 0.026 0.000 1.048 18 K CA 1.601 57.899 56.287 0.019 0.000 0.930 18 K CB -0.493 32.015 32.500 0.012 0.000 0.714 18 K HN 0.335 nan 8.250 nan 0.000 0.438 19 A N 0.564 123.400 122.820 0.028 0.000 1.908 19 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 19 A C 2.166 179.791 177.584 0.069 0.000 1.181 19 A CA 1.575 53.635 52.037 0.037 0.000 0.627 19 A CB -0.762 18.255 19.000 0.029 0.000 0.818 19 A HN 0.278 nan 8.150 nan 0.000 0.445 20 L N -0.693 120.579 121.223 0.081 0.000 2.017 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 20 L C 2.983 179.947 176.870 0.158 0.000 1.073 20 L CA 1.592 56.526 54.840 0.156 0.000 0.745 20 L CB -0.437 41.689 42.059 0.112 0.000 0.894 20 L HN 0.539 nan 8.230 nan 0.000 0.432 21 S N -0.127 115.622 115.700 0.082 0.000 2.368 21 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 21 S C 1.733 176.339 174.600 0.010 0.000 1.030 21 S CA 1.969 60.194 58.200 0.042 0.000 0.999 21 S CB -0.322 62.894 63.200 0.027 0.000 0.844 21 S HN 0.567 nan 8.310 nan 0.000 0.459 22 D N 0.559 120.969 120.400 0.016 0.000 2.182 22 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 22 D C 1.594 177.882 176.300 -0.020 0.000 0.986 22 D CA 1.270 55.269 54.000 -0.001 0.000 0.847 22 D CB -0.353 40.453 40.800 0.010 0.000 0.942 22 D HN 0.483 nan 8.370 nan 0.000 0.467 23 A N -1.146 121.671 122.820 -0.005 0.000 2.251 23 A HA 0.504 4.824 4.320 -0.000 0.000 0.209 23 A C 1.768 179.160 177.584 -0.320 0.000 1.187 23 A CA 0.705 52.704 52.037 -0.063 0.000 0.823 23 A CB -0.363 18.702 19.000 0.109 0.000 0.846 23 A HN 0.489 nan 8.150 nan 0.000 0.486 24 G N -2.060 106.582 108.800 -0.264 0.000 2.159 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 24 G C -0.103 174.563 174.900 -0.389 0.000 0.986 24 G CA 0.152 45.047 45.100 -0.341 0.000 0.651 24 G HN 0.502 nan 8.290 nan 0.000 0.523 25 Y N 0.778 121.077 120.300 -0.002 0.000 2.700 25 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 25 Y C 1.467 177.366 175.900 -0.001 0.000 1.036 25 Y CA -0.586 57.513 58.100 -0.001 0.000 1.287 25 Y CB 1.161 39.620 38.460 -0.002 0.000 1.132 25 Y HN -0.005 nan 8.280 nan 0.000 0.510 26 V N 0.733 120.702 119.914 0.093 0.000 3.125 26 V HA 0.110 4.230 4.120 -0.000 0.000 0.249 26 V C 1.504 177.632 176.094 0.056 0.000 1.113 26 V CA 0.563 62.897 62.300 0.056 0.000 1.106 26 V CB -0.156 31.680 31.823 0.021 0.000 0.768 26 V HN 0.813 nan 8.190 nan 0.000 0.468 27 G N 2.729 111.568 108.800 0.064 0.000 2.372 27 G HA2 0.547 4.507 3.960 -0.000 0.000 0.286 27 G HA3 0.547 4.507 3.960 -0.000 0.000 0.286 27 G C -0.389 174.540 174.900 0.049 0.000 1.153 27 G CA -0.113 45.016 45.100 0.049 0.000 0.985 27 G HN 0.420 nan 8.290 nan 0.000 0.429 28 M N 0.696 120.317 119.600 0.035 0.000 2.520 28 M HA 0.642 5.122 4.480 -0.000 0.000 0.283 28 M C -1.089 175.221 176.300 0.018 0.000 1.237 28 M CA -0.807 54.508 55.300 0.025 0.000 0.885 28 M CB 2.227 34.841 32.600 0.023 0.000 1.727 28 M HN 0.099 nan 8.290 nan 0.000 0.468 29 T N 1.780 116.342 114.554 0.014 0.000 2.823 29 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 29 T C -0.841 173.865 174.700 0.010 0.000 0.998 29 T CA -0.558 61.549 62.100 0.012 0.000 0.994 29 T CB 1.885 70.761 68.868 0.013 0.000 0.960 29 T HN 0.523 nan 8.240 nan 0.000 0.448 30 V N 2.982 122.902 119.914 0.009 0.000 2.487 30 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 30 V C -0.306 175.793 176.094 0.008 0.000 1.028 30 V CA -0.731 61.574 62.300 0.007 0.000 0.860 30 V CB 1.903 33.730 31.823 0.006 0.000 0.991 30 V HN 0.996 nan 8.190 nan 0.000 0.427 31 S N 2.927 118.633 115.700 0.009 0.000 2.568 31 S HA 0.571 5.041 4.470 -0.000 0.000 0.293 31 S C -0.780 173.825 174.600 0.009 0.000 1.089 31 S CA -0.979 57.227 58.200 0.010 0.000 0.945 31 S CB 2.014 65.222 63.200 0.014 0.000 1.077 31 S HN 0.754 nan 8.310 nan 0.000 0.485 32 E N 1.417 121.623 120.200 0.009 0.000 2.200 32 E HA 0.501 4.851 4.350 -0.000 0.000 0.283 32 E C -0.239 176.367 176.600 0.011 0.000 1.015 32 E CA -0.588 55.816 56.400 0.008 0.000 0.819 32 E CB 1.209 30.913 29.700 0.007 0.000 1.081 32 E HN 0.462 nan 8.360 nan 0.000 0.397 33 V N -0.110 119.811 119.914 0.012 0.000 3.156 33 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 33 V C -1.029 175.073 176.094 0.013 0.000 1.208 33 V CA -1.065 61.244 62.300 0.015 0.000 1.063 33 V CB 2.127 33.964 31.823 0.023 0.000 1.098 33 V HN 0.494 nan 8.190 nan 0.000 0.452 34 K N 0.153 120.562 120.400 0.016 0.000 2.371 34 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 34 K C -0.393 176.218 176.600 0.019 0.000 0.934 34 K CA -0.207 56.089 56.287 0.014 0.000 0.798 34 K CB 2.285 34.792 32.500 0.011 0.000 1.204 34 K HN 1.243 nan 8.250 nan 0.000 0.427 35 G N 1.026 109.836 108.800 0.017 0.000 2.733 35 G HA2 0.504 4.464 3.960 -0.000 0.000 0.288 35 G HA3 0.504 4.464 3.960 -0.000 0.000 0.288 35 G C -1.199 173.710 174.900 0.016 0.000 1.373 35 G CA -1.055 44.058 45.100 0.022 0.000 0.895 35 G HN 0.598 nan 8.290 nan 0.000 0.479 36 R N -0.487 120.024 120.500 0.018 0.000 2.643 36 R HA 0.535 4.875 4.340 -0.000 0.000 0.270 36 R C 0.738 177.044 176.300 0.010 0.000 1.061 36 R CA 0.249 56.357 56.100 0.013 0.000 1.107 36 R CB 0.197 30.506 30.300 0.015 0.000 0.999 36 R HN 0.669 nan 8.270 nan 0.000 0.460 37 G N 0.329 109.134 108.800 0.007 0.000 2.621 37 G HA2 0.155 4.115 3.960 -0.000 0.000 0.271 37 G HA3 0.155 4.115 3.960 -0.000 0.000 0.271 37 G C 0.429 175.332 174.900 0.005 0.000 1.236 37 G CA -0.468 44.635 45.100 0.005 0.000 0.958 37 G HN 0.517 nan 8.290 nan 0.000 0.512 38 V N 0.289 120.205 119.914 0.003 0.000 2.453 38 V HA 0.257 4.377 4.120 -0.000 0.000 0.247 38 V C 1.669 177.764 176.094 0.003 0.000 1.048 38 V CA 3.651 65.952 62.300 0.003 0.000 1.049 38 V CB -1.215 30.609 31.823 0.001 0.000 0.672 38 V HN 1.917 nan 8.190 nan 0.000 0.457 54 D N 5.273 125.675 120.400 0.004 0.000 2.423 54 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 54 D C 0.368 176.671 176.300 0.005 0.000 1.142 54 D CA 0.281 54.283 54.000 0.004 0.000 0.884 54 D CB 1.583 42.385 40.800 0.004 0.000 1.199 54 D HN 0.567 nan 8.370 nan 0.000 0.438 55 L N 1.840 123.066 121.223 0.006 0.000 2.464 55 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 55 L C 0.707 177.581 176.870 0.006 0.000 1.199 55 L CA -0.364 54.481 54.840 0.007 0.000 0.818 55 L CB 0.375 42.440 42.059 0.009 0.000 1.102 55 L HN 0.296 nan 8.230 nan 0.000 0.473 56 I N -1.179 119.395 120.570 0.007 0.000 2.957 56 I HA 0.595 4.765 4.170 -0.000 0.000 0.310 56 I C -2.618 173.502 176.117 0.006 0.000 1.063 56 I CA -2.888 58.415 61.300 0.005 0.000 1.033 56 I CB 1.856 39.859 38.000 0.004 0.000 1.230 56 I HN 0.240 nan 8.210 nan 0.000 0.447 57 P HA 0.258 nan 4.420 nan 0.000 0.271 57 P C -1.236 176.066 177.300 0.003 0.000 1.216 57 P CA -0.070 63.032 63.100 0.004 0.000 0.771 57 P CB 0.537 32.238 31.700 0.003 0.000 0.864 58 K N 1.396 121.798 120.400 0.004 0.000 2.466 58 K HA 0.610 4.930 4.320 -0.000 0.000 0.260 58 K C -1.070 175.531 176.600 0.002 0.000 1.011 58 K CA -1.030 55.258 56.287 0.002 0.000 0.871 58 K CB 1.934 34.435 32.500 0.003 0.000 1.404 58 K HN 0.069 nan 8.250 nan 0.000 0.450 59 V N 1.426 121.338 119.914 -0.003 0.000 2.513 59 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 59 V C -0.249 175.843 176.094 -0.004 0.000 1.035 59 V CA -0.820 61.479 62.300 -0.002 0.000 0.889 59 V CB 1.814 33.634 31.823 -0.005 0.000 0.988 59 V HN 0.540 nan 8.190 nan 0.000 0.440 60 K N 5.559 125.961 120.400 0.003 0.000 2.240 60 K HA 0.587 4.907 4.320 -0.000 0.000 0.271 60 K C -1.162 175.439 176.600 0.001 0.000 1.018 60 K CA -0.462 55.828 56.287 0.005 0.000 0.874 60 K CB 0.911 33.425 32.500 0.024 0.000 1.098 60 K HN 0.598 nan 8.250 nan 0.000 0.458 61 I N 3.921 124.485 120.570 -0.010 0.000 2.354 61 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 61 I C -0.360 175.752 176.117 -0.008 0.000 0.989 61 I CA -0.588 60.706 61.300 -0.010 0.000 1.188 61 I CB 1.713 39.700 38.000 -0.020 0.000 1.342 61 I HN 0.536 nan 8.210 nan 0.000 0.457 62 E N 6.981 127.182 120.200 0.001 0.000 2.199 62 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 62 E C -1.482 175.118 176.600 0.000 0.000 0.882 62 E CA -0.709 55.694 56.400 0.005 0.000 0.759 62 E CB 2.413 32.122 29.700 0.016 0.000 1.148 62 E HN 0.308 nan 8.360 nan 0.000 0.412 63 L N 2.538 123.755 121.223 -0.011 0.000 2.409 63 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 63 L C -0.917 175.946 176.870 -0.011 0.000 0.980 63 L CA -0.837 53.996 54.840 -0.012 0.000 0.826 63 L CB 1.977 44.010 42.059 -0.044 0.000 1.268 63 L HN 0.308 nan 8.230 nan 0.000 0.407 64 V N 4.026 123.944 119.914 0.008 0.000 2.383 64 V HA 0.724 4.844 4.120 -0.000 0.000 0.275 64 V C -0.011 176.096 176.094 0.023 0.000 1.036 64 V CA -0.552 61.755 62.300 0.012 0.000 0.889 64 V CB 1.545 33.379 31.823 0.018 0.000 0.985 64 V HN 0.563 nan 8.190 nan 0.000 0.459 65 V N 2.057 121.980 119.914 0.015 0.000 3.160 65 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 65 V C -0.298 175.817 176.094 0.034 0.000 1.181 65 V CA -1.533 60.790 62.300 0.037 0.000 1.047 65 V CB 1.878 33.705 31.823 0.006 0.000 1.068 65 V HN 0.676 nan 8.190 nan 0.000 0.441 66 K N 0.894 121.327 120.400 0.054 0.000 2.485 66 K HA 0.031 4.351 4.320 -0.000 0.000 0.277 66 K C 1.228 177.846 176.600 0.030 0.000 0.990 66 K CA 0.853 57.165 56.287 0.042 0.000 0.994 66 K CB 0.710 33.242 32.500 0.054 0.000 0.906 66 K HN 0.962 nan 8.250 nan 0.000 0.488 67 E N 3.154 123.367 120.200 0.021 0.000 2.130 67 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 67 E C 1.412 178.021 176.600 0.016 0.000 0.998 67 E CA 1.856 58.265 56.400 0.014 0.000 0.806 67 E CB 0.153 29.860 29.700 0.012 0.000 0.738 67 E HN 0.683 nan 8.360 nan 0.000 0.459 68 E N -0.196 120.019 120.200 0.025 0.000 2.265 68 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 68 E C 0.902 177.527 176.600 0.041 0.000 0.996 68 E CA 1.252 57.670 56.400 0.030 0.000 0.832 68 E CB -0.027 29.692 29.700 0.032 0.000 0.756 68 E HN 0.289 nan 8.360 nan 0.000 0.491 69 D N 0.719 121.151 120.400 0.052 0.000 2.350 69 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 69 D C 1.917 178.198 176.300 -0.031 0.000 1.031 69 D CA 0.120 54.163 54.000 0.071 0.000 0.861 69 D CB 0.614 41.520 40.800 0.177 0.000 0.926 69 D HN 0.077 nan 8.370 nan 0.000 0.520 70 V N 1.448 121.341 119.914 -0.035 0.000 2.287 70 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 70 V C 1.950 178.005 176.094 -0.065 0.000 1.053 70 V CA 1.730 63.991 62.300 -0.065 0.000 1.027 70 V CB -0.272 31.530 31.823 -0.034 0.000 0.646 70 V HN 0.078 nan 8.190 nan 0.000 0.447 71 D N -0.068 120.314 120.400 -0.031 0.000 2.123 71 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 71 D C 2.071 178.354 176.300 -0.028 0.000 0.992 71 D CA 1.657 55.643 54.000 -0.023 0.000 0.833 71 D CB -0.466 40.331 40.800 -0.005 0.000 0.954 71 D HN 0.445 nan 8.370 nan 0.000 0.455 72 N N 0.205 118.896 118.700 -0.015 0.000 2.084 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 72 N C 1.751 177.223 175.510 -0.064 0.000 1.030 72 N CA 0.892 53.946 53.050 0.006 0.000 0.849 72 N CB -0.226 38.319 38.487 0.096 0.000 1.012 72 N HN -0.041 nan 8.380 nan 0.000 0.423 73 V N 1.009 120.800 119.914 -0.205 0.000 2.287 73 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 73 V C 2.293 178.289 176.094 -0.163 0.000 1.053 73 V CA 1.517 63.624 62.300 -0.321 0.000 1.027 73 V CB -0.484 31.066 31.823 -0.455 0.000 0.646 73 V HN 0.347 nan 8.190 nan 0.000 0.447 74 I N 0.027 120.525 120.570 -0.119 0.000 2.226 74 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 74 I C 2.310 178.390 176.117 -0.061 0.000 1.100 74 I CA 1.620 62.870 61.300 -0.084 0.000 1.374 74 I CB -0.519 37.442 38.000 -0.066 0.000 1.057 74 I HN 0.336 nan 8.210 nan 0.000 0.413 75 D N 1.047 121.420 120.400 -0.044 0.000 2.104 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 75 D C 2.233 178.520 176.300 -0.020 0.000 0.994 75 D CA 1.425 55.411 54.000 -0.024 0.000 0.830 75 D CB -0.270 40.525 40.800 -0.008 0.000 0.959 75 D HN 0.327 nan 8.370 nan 0.000 0.452 76 I N 0.609 121.168 120.570 -0.018 0.000 2.179 76 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 76 I C 2.413 178.518 176.117 -0.020 0.000 1.088 76 I CA 0.799 62.096 61.300 -0.004 0.000 1.357 76 I CB -0.174 37.839 38.000 0.020 0.000 1.051 76 I HN -0.034 nan 8.210 nan 0.000 0.409 77 I N -0.044 120.501 120.570 -0.043 0.000 2.179 77 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 77 I C 2.704 178.795 176.117 -0.043 0.000 1.088 77 I CA 1.268 62.539 61.300 -0.048 0.000 1.357 77 I CB -0.431 37.526 38.000 -0.072 0.000 1.051 77 I HN 0.365 nan 8.210 nan 0.000 0.409 78 C N 0.352 119.625 119.300 -0.045 0.000 2.413 78 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 78 C C 2.792 177.766 174.990 -0.027 0.000 1.236 78 C CA 1.108 60.102 59.018 -0.040 0.000 1.735 78 C CB -0.991 26.727 27.740 -0.038 0.000 2.031 78 C HN 0.511 nan 8.230 nan 0.000 0.474 79 E N 0.748 120.936 120.200 -0.020 0.000 2.085 79 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 79 E C 1.510 178.103 176.600 -0.011 0.000 0.994 79 E CA 1.583 57.976 56.400 -0.012 0.000 0.801 79 E CB -0.086 29.611 29.700 -0.006 0.000 0.743 79 E HN 0.698 nan 8.360 nan 0.000 0.453 80 N N -0.965 117.728 118.700 -0.012 0.000 2.405 80 N HA 0.065 4.805 4.740 -0.000 0.000 0.175 80 N C 1.086 176.588 175.510 -0.014 0.000 1.051 80 N CA 0.664 53.708 53.050 -0.009 0.000 0.899 80 N CB 0.430 38.914 38.487 -0.005 0.000 1.000 80 N HN 0.114 nan 8.380 nan 0.000 0.451 81 A N 1.167 123.974 122.820 -0.021 0.000 2.095 81 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 81 A C 0.867 178.437 177.584 -0.024 0.000 1.162 81 A CA -0.104 51.918 52.037 -0.025 0.000 0.753 81 A CB -0.156 18.822 19.000 -0.037 0.000 0.840 81 A HN 0.280 nan 8.150 nan 0.000 0.468 82 R N 0.076 120.563 120.500 -0.022 0.000 2.594 82 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 82 R C 0.458 176.749 176.300 -0.015 0.000 1.074 82 R CA 0.831 56.919 56.100 -0.020 0.000 1.105 82 R CB 0.051 30.340 30.300 -0.019 0.000 1.008 82 R HN 0.146 nan 8.270 nan 0.000 0.472 83 T N -2.609 111.937 114.554 -0.013 0.000 2.969 83 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 83 T C 1.257 175.952 174.700 -0.009 0.000 0.962 83 T CA 0.198 62.292 62.100 -0.010 0.000 0.903 83 T CB 0.499 69.362 68.868 -0.009 0.000 1.177 83 T HN 0.931 nan 8.240 nan 0.000 0.511 84 G N 1.811 110.605 108.800 -0.010 0.000 2.175 84 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 84 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 84 G C -0.219 174.677 174.900 -0.007 0.000 0.982 84 G CA -0.108 44.987 45.100 -0.008 0.000 0.641 84 G HN 0.645 nan 8.290 nan 0.000 0.527 85 N N 1.346 120.042 118.700 -0.008 0.000 2.417 85 N HA 0.552 5.292 4.740 -0.000 0.000 0.300 85 N C -2.788 172.717 175.510 -0.007 0.000 1.102 85 N CA -1.448 51.599 53.050 -0.006 0.000 0.886 85 N CB 1.418 39.901 38.487 -0.005 0.000 1.203 85 N HN -0.031 nan 8.380 nan 0.000 0.496 86 P HA 0.052 nan 4.420 nan 0.000 0.263 86 P C 0.756 178.052 177.300 -0.006 0.000 1.175 86 P CA 0.809 63.906 63.100 -0.005 0.000 0.761 86 P CB 0.260 31.959 31.700 -0.002 0.000 0.794 87 G N 2.459 111.255 108.800 -0.007 0.000 2.144 87 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 87 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 87 G C 0.721 175.611 174.900 -0.015 0.000 0.988 87 G CA -0.003 45.092 45.100 -0.008 0.000 0.659 87 G HN 0.443 nan 8.290 nan 0.000 0.522 88 D N 0.552 120.940 120.400 -0.020 0.000 2.269 88 D HA 0.379 5.019 4.640 -0.000 0.000 0.208 88 D C 1.793 178.069 176.300 -0.041 0.000 0.963 88 D CA 2.443 56.427 54.000 -0.027 0.000 0.864 88 D CB 0.071 40.855 40.800 -0.027 0.000 0.936 88 D HN 1.676 nan 8.370 nan 0.000 0.505 89 G N -0.451 108.322 108.800 -0.046 0.000 2.422 89 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.607 89 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.607 89 G C -0.994 173.840 174.900 -0.110 0.000 1.270 89 G CA -0.799 44.259 45.100 -0.071 0.000 0.992 89 G HN 0.124 nan 8.290 nan 0.000 0.499 90 K N -0.985 119.297 120.400 -0.196 0.000 2.512 90 K HA 0.712 5.032 4.320 -0.000 0.000 0.263 90 K C -0.896 175.375 176.600 -0.548 0.000 0.966 90 K CA -0.845 55.245 56.287 -0.327 0.000 0.851 90 K CB 2.494 34.803 32.500 -0.319 0.000 1.395 90 K HN 0.491 nan 8.250 nan 0.000 0.440 91 I N 2.119 122.351 120.570 -0.563 0.000 2.509 91 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 91 I C -1.181 174.596 176.117 -0.566 0.000 1.020 91 I CA -0.842 60.147 61.300 -0.518 0.000 1.088 91 I CB 1.058 38.916 38.000 -0.236 0.000 1.267 91 I HN 0.350 nan 8.210 nan 0.000 0.430 92 F N 4.715 124.653 119.950 -0.019 0.000 2.532 92 F HA 0.603 5.130 4.527 -0.000 0.000 0.321 92 F C -0.132 175.656 175.800 -0.021 0.000 1.089 92 F CA -1.171 56.818 58.000 -0.017 0.000 0.926 92 F CB 1.656 40.648 39.000 -0.014 0.000 1.168 92 F HN -0.072 nan 8.300 nan 0.000 0.459 93 V N 4.308 124.328 119.914 0.176 0.000 2.417 93 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 93 V C -0.250 175.889 176.094 0.074 0.000 1.024 93 V CA -0.625 61.727 62.300 0.086 0.000 0.861 93 V CB 1.585 33.434 31.823 0.044 0.000 0.985 93 V HN 0.579 nan 8.190 nan 0.000 0.436 94 I N 7.090 127.692 120.570 0.054 0.000 2.465 94 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 94 I C -2.292 173.837 176.117 0.019 0.000 1.014 94 I CA -2.144 59.175 61.300 0.032 0.000 1.093 94 I CB 2.914 40.934 38.000 0.033 0.000 1.267 94 I HN 0.438 nan 8.210 nan 0.000 0.431 95 P HA 0.080 nan 4.420 nan 0.000 0.268 95 P C -0.842 176.463 177.300 0.008 0.000 1.204 95 P CA -0.031 63.074 63.100 0.009 0.000 0.768 95 P CB 1.053 32.756 31.700 0.005 0.000 0.842 96 V N 4.090 124.009 119.914 0.009 0.000 2.409 96 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 96 V C 1.305 177.404 176.094 0.008 0.000 1.020 96 V CA -0.129 62.176 62.300 0.008 0.000 0.848 96 V CB 1.288 33.117 31.823 0.011 0.000 0.990 96 V HN 0.525 nan 8.190 nan 0.000 0.430 97 E N 3.326 123.529 120.200 0.006 0.000 2.318 97 E HA 0.198 4.547 4.350 -0.000 0.000 0.193 97 E C 0.335 176.939 176.600 0.006 0.000 0.998 97 E CA 0.413 56.817 56.400 0.005 0.000 0.859 97 E CB 0.508 30.210 29.700 0.004 0.000 0.812 97 E HN 0.502 nan 8.360 nan 0.000 0.492 98 R N 0.020 120.524 120.500 0.007 0.000 2.561 98 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 98 R C -1.698 174.607 176.300 0.008 0.000 1.091 98 R CA -0.462 55.642 56.100 0.007 0.000 0.927 98 R CB 2.484 32.788 30.300 0.006 0.000 1.240 98 R HN -0.166 nan 8.270 nan 0.000 0.449 99 V N 2.981 122.901 119.914 0.009 0.000 2.531 99 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 99 V C -0.639 175.460 176.094 0.010 0.000 1.034 99 V CA -0.803 61.504 62.300 0.011 0.000 0.865 99 V CB 2.092 33.923 31.823 0.014 0.000 0.995 99 V HN 0.440 nan 8.190 nan 0.000 0.424 100 V N 4.455 124.374 119.914 0.009 0.000 2.531 100 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 100 V C 0.056 176.155 176.094 0.008 0.000 1.034 100 V CA -0.835 61.469 62.300 0.008 0.000 0.865 100 V CB 1.878 33.705 31.823 0.006 0.000 0.995 100 V HN 0.905 nan 8.190 nan 0.000 0.424 101 R N 3.128 123.633 120.500 0.008 0.000 2.347 101 R HA 0.377 4.717 4.340 -0.000 0.000 0.304 101 R C 0.628 176.932 176.300 0.007 0.000 1.072 101 R CA -0.223 55.882 56.100 0.008 0.000 0.980 101 R CB 1.358 31.663 30.300 0.008 0.000 0.986 101 R HN 0.580 nan 8.270 nan 0.000 0.448 102 V N 5.952 125.870 119.914 0.006 0.000 2.261 102 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 102 V C 2.374 178.471 176.094 0.005 0.000 1.047 102 V CA 2.388 64.692 62.300 0.005 0.000 1.015 102 V CB -0.645 31.181 31.823 0.006 0.000 0.642 102 V HN 0.857 nan 8.190 nan 0.000 0.446 103 R N 1.022 121.525 120.500 0.005 0.000 2.189 103 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 103 R C 1.752 178.054 176.300 0.004 0.000 1.074 103 R CA 1.734 57.837 56.100 0.004 0.000 0.991 103 R CB -0.683 29.619 30.300 0.004 0.000 0.883 103 R HN 0.630 nan 8.270 nan 0.000 0.457 104 T N -3.279 111.277 114.554 0.004 0.000 3.003 104 T HA 0.285 4.634 4.350 -0.000 0.000 0.261 104 T C 0.588 175.291 174.700 0.004 0.000 1.003 104 T CA -0.484 61.618 62.100 0.004 0.000 0.917 104 T CB 0.346 69.216 68.868 0.004 0.000 1.084 104 T HN 0.151 nan 8.240 nan 0.000 0.522 105 K N 0.730 121.132 120.400 0.004 0.000 3.426 105 K HA -0.172 4.147 4.320 -0.000 0.000 0.315 105 K C -0.113 176.490 176.600 0.005 0.000 1.293 105 K CA 0.830 57.120 56.287 0.004 0.000 0.955 105 K CB -1.721 30.781 32.500 0.004 0.000 1.238 105 K HN 0.682 nan 8.250 nan 0.000 0.441 106 E N 0.804 121.007 120.200 0.005 0.000 2.436 106 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 106 E C 0.226 176.830 176.600 0.006 0.000 1.063 106 E CA 0.784 57.187 56.400 0.005 0.000 0.944 106 E CB 0.460 30.163 29.700 0.006 0.000 0.950 106 E HN 0.126 nan 8.360 nan 0.000 0.444 107 E N -0.273 119.931 120.200 0.007 0.000 2.433 107 E HA 0.505 4.855 4.350 -0.000 0.000 0.273 107 E C 0.029 176.635 176.600 0.009 0.000 0.950 107 E CA -0.482 55.923 56.400 0.008 0.000 0.796 107 E CB 1.856 31.560 29.700 0.007 0.000 1.330 107 E HN 0.644 nan 8.360 nan 0.000 0.455 108 G N 1.515 110.321 108.800 0.010 0.000 2.569 108 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.259 108 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.259 108 G C 0.670 175.578 174.900 0.014 0.000 1.263 108 G CA 0.566 45.672 45.100 0.011 0.000 0.928 108 G HN 0.697 nan 8.290 nan 0.000 0.572 109 K N 0.211 120.619 120.400 0.015 0.000 2.209 109 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 109 K C 1.927 178.536 176.600 0.015 0.000 1.048 109 K CA 2.272 58.570 56.287 0.018 0.000 0.940 109 K CB -0.160 32.350 32.500 0.018 0.000 0.729 109 K HN 0.453 nan 8.250 nan 0.000 0.451 110 E N 1.587 121.794 120.200 0.011 0.000 2.085 110 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 110 E C 2.081 178.687 176.600 0.010 0.000 0.994 110 E CA 1.673 58.078 56.400 0.009 0.000 0.801 110 E CB -0.403 29.301 29.700 0.007 0.000 0.743 110 E HN 0.527 nan 8.360 nan 0.000 0.453 111 A N 0.241 123.067 122.820 0.011 0.000 2.070 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 111 A C 2.013 179.606 177.584 0.015 0.000 1.159 111 A CA 0.996 53.040 52.037 0.012 0.000 0.656 111 A CB -0.495 18.512 19.000 0.012 0.000 0.800 111 A HN 0.216 nan 8.150 nan 0.000 0.453 112 L N -1.182 120.052 121.223 0.019 0.000 2.209 112 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 112 L C 1.567 178.450 176.870 0.021 0.000 1.094 112 L CA -0.051 54.804 54.840 0.025 0.000 0.790 112 L CB -0.423 41.657 42.059 0.034 0.000 0.932 112 L HN 0.236 nan 8.230 nan 0.000 0.447 113 L N -0.544 120.687 121.223 0.014 0.000 2.564 113 L HA 0.223 4.563 4.340 -0.000 0.000 0.158 113 L C 0.956 177.828 176.870 0.004 0.000 1.506 113 L CA 0.166 55.010 54.840 0.007 0.000 3.117 113 L CB -1.144 40.916 42.059 0.003 0.000 2.996 113 L HN 0.161 nan 8.230 nan 0.000 0.992 114 E N 0.000 120.200 120.200 0.001 0.000 2.725 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 114 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 114 E CB 0.000 29.701 29.700 0.002 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440