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 1siv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWRRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVKIEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.108 177.300 -0.320 0.000 1.155 1 P CA 0.000 62.981 63.100 -0.198 0.000 0.800 1 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2 Q N 2.155 121.597 119.800 -0.597 0.000 2.305 2 Q HA 0.711 5.052 4.340 0.000 0.000 0.271 2 Q C -1.736 173.804 176.000 -0.766 0.000 1.046 2 Q CA -0.607 54.933 55.803 -0.438 0.000 0.798 2 Q CB 1.368 29.988 28.738 -0.197 0.000 1.286 2 Q HN 0.278 nan 8.270 nan 0.000 0.435 3 F N 2.282 122.247 119.950 0.024 0.000 2.402 3 F HA 0.271 4.798 4.527 0.000 0.000 0.355 3 F C 1.131 176.942 175.800 0.017 0.000 1.123 3 F CA -0.618 57.397 58.000 0.024 0.000 1.021 3 F CB 2.102 41.109 39.000 0.011 0.000 1.160 3 F HN 0.759 nan 8.300 nan 0.000 0.451 4 S N 2.340 118.114 115.700 0.123 0.000 2.481 4 S HA -0.022 4.448 4.470 0.000 0.000 0.231 4 S C 1.076 175.648 174.600 -0.047 0.000 0.996 4 S CA 0.358 58.617 58.200 0.099 0.000 0.942 4 S CB -0.426 62.921 63.200 0.245 0.000 0.768 4 S HN 0.757 nan 8.310 nan 0.000 0.520 5 L N -2.399 118.843 121.223 0.031 0.000 4.496 5 L HA -0.206 4.134 4.340 0.000 0.000 0.419 5 L C 0.799 177.591 176.870 -0.130 0.000 1.139 5 L CA 0.720 55.529 54.840 -0.051 0.000 0.975 5 L CB -2.312 39.674 42.059 -0.122 0.000 2.099 5 L HN 0.446 nan 8.230 nan 0.000 0.818 6 W N 0.339 121.668 121.300 0.047 0.000 2.595 6 W HA 0.081 4.741 4.660 -0.000 0.000 0.257 6 W C 1.633 178.170 176.519 0.031 0.000 1.267 6 W CA 0.412 57.776 57.345 0.031 0.000 1.300 6 W CB 0.140 29.615 29.460 0.024 0.000 1.120 6 W HN 0.135 nan 8.180 nan 0.000 0.618 7 R N -0.598 120.024 120.500 0.204 0.000 2.837 7 R HA 0.405 4.745 4.340 0.000 0.000 0.271 7 R C -0.258 176.091 176.300 0.083 0.000 0.993 7 R CA -1.212 54.969 56.100 0.135 0.000 0.931 7 R CB 1.483 31.864 30.300 0.137 0.000 1.206 7 R HN -0.269 nan 8.270 nan 0.000 0.474 8 R N 2.317 122.844 120.500 0.044 0.000 2.538 8 R HA 0.038 4.378 4.340 0.000 0.000 0.282 8 R C -1.823 174.473 176.300 -0.006 0.000 1.009 8 R CA -0.831 55.272 56.100 0.004 0.000 1.063 8 R CB 0.231 30.522 30.300 -0.014 0.000 0.945 8 R HN 0.301 nan 8.270 nan 0.000 0.414 9 P HA 0.022 nan 4.420 nan 0.000 0.249 9 P C -0.662 176.484 177.300 -0.257 0.000 1.737 9 P CA 0.173 63.156 63.100 -0.194 0.000 1.128 9 P CB 0.301 31.814 31.700 -0.312 0.000 1.942 10 V N 3.636 123.460 119.914 -0.151 0.000 2.612 10 V HA 0.467 4.588 4.120 0.000 0.000 0.301 10 V C 0.495 176.496 176.094 -0.154 0.000 1.046 10 V CA -0.553 61.653 62.300 -0.157 0.000 0.946 10 V CB 2.328 34.095 31.823 -0.093 0.000 1.003 10 V HN 0.220 nan 8.190 nan 0.000 0.459 11 V N 2.889 122.690 119.914 -0.189 0.000 3.206 11 V HA 0.558 4.679 4.120 0.000 0.000 0.305 11 V C -0.423 175.573 176.094 -0.163 0.000 1.257 11 V CA -0.354 61.866 62.300 -0.132 0.000 1.057 11 V CB 3.252 34.981 31.823 -0.157 0.000 1.075 11 V HN 0.909 nan 8.190 nan 0.000 0.443 12 T N 3.157 117.645 114.554 -0.109 0.000 2.749 12 T HA 0.771 5.121 4.350 0.000 0.000 0.287 12 T C -0.259 174.366 174.700 -0.125 0.000 0.970 12 T CA 0.189 62.209 62.100 -0.135 0.000 0.980 12 T CB 1.142 69.958 68.868 -0.086 0.000 0.924 12 T HN 1.035 nan 8.240 nan 0.000 0.456 13 A N 3.101 125.800 122.820 -0.201 0.000 2.356 13 A HA 0.719 5.039 4.320 0.000 0.000 0.323 13 A C -1.043 176.455 177.584 -0.144 0.000 1.119 13 A CA -0.752 51.222 52.037 -0.105 0.000 0.790 13 A CB 0.713 19.591 19.000 -0.203 0.000 1.273 13 A HN 0.915 nan 8.150 nan 0.000 0.452 14 H N 0.472 119.563 119.070 0.034 0.000 2.551 14 H HA 0.520 5.076 4.556 0.000 0.000 0.321 14 H C -0.835 174.528 175.328 0.058 0.000 1.028 14 H CA 0.046 56.111 56.048 0.030 0.000 1.215 14 H CB 1.015 30.792 29.762 0.025 0.000 1.414 14 H HN 0.465 nan 8.280 nan 0.000 0.480 15 I N 3.612 124.244 120.570 0.102 0.000 2.359 15 I HA 0.104 4.274 4.170 0.000 0.000 0.284 15 I C -0.098 176.054 176.117 0.057 0.000 1.018 15 I CA -0.382 60.974 61.300 0.093 0.000 1.173 15 I CB 0.929 38.977 38.000 0.080 0.000 1.326 15 I HN 0.707 nan 8.210 nan 0.000 0.462 16 E N 4.872 125.108 120.200 0.059 0.000 2.440 16 E HA -0.275 4.075 4.350 0.000 0.000 0.246 16 E C 1.054 177.685 176.600 0.052 0.000 1.165 16 E CA 0.936 57.358 56.400 0.036 0.000 0.726 16 E CB -1.358 28.340 29.700 -0.004 0.000 1.271 16 E HN 1.212 nan 8.360 nan 0.000 0.397 17 G N -0.325 108.539 108.800 0.107 0.000 2.241 17 G HA2 -0.352 3.608 3.960 0.000 0.000 0.244 17 G HA3 -0.352 3.608 3.960 0.000 0.000 0.244 17 G C 0.224 175.244 174.900 0.201 0.000 0.998 17 G CA 0.435 45.623 45.100 0.145 0.000 0.621 17 G HN 0.323 nan 8.290 nan 0.000 0.519 18 Q N 2.151 122.008 119.800 0.094 0.000 2.279 18 Q HA 0.445 4.785 4.340 0.000 0.000 0.256 18 Q C -2.168 173.752 176.000 -0.133 0.000 0.937 18 Q CA -1.741 54.067 55.803 0.009 0.000 0.933 18 Q CB 1.815 30.541 28.738 -0.020 0.000 1.189 18 Q HN 0.318 nan 8.270 nan 0.000 0.417 19 P HA 0.031 nan 4.420 nan 0.000 0.271 19 P C -0.940 176.207 177.300 -0.255 0.000 1.216 19 P CA 0.101 62.897 63.100 -0.507 0.000 0.771 19 P CB 1.039 32.499 31.700 -0.400 0.000 0.864 20 V N 3.083 122.851 119.914 -0.243 0.000 2.888 20 V HA 0.215 4.335 4.120 0.000 0.000 0.309 20 V C -0.302 175.673 176.094 -0.199 0.000 1.114 20 V CA -0.750 61.447 62.300 -0.171 0.000 0.940 20 V CB 2.512 34.260 31.823 -0.125 0.000 1.021 20 V HN 0.467 nan 8.190 nan 0.000 0.426 21 E N 2.692 122.793 120.200 -0.165 0.000 2.313 21 E HA 0.510 4.860 4.350 0.000 0.000 0.276 21 E C -1.053 175.410 176.600 -0.228 0.000 1.031 21 E CA -0.046 56.250 56.400 -0.173 0.000 0.857 21 E CB 2.100 31.729 29.700 -0.119 0.000 1.040 21 E HN 0.354 nan 8.360 nan 0.000 0.408 22 V N 3.946 123.677 119.914 -0.305 0.000 2.760 22 V HA 0.202 4.322 4.120 0.000 0.000 0.309 22 V C -0.936 174.981 176.094 -0.294 0.000 1.077 22 V CA -0.897 61.172 62.300 -0.385 0.000 0.910 22 V CB 2.384 33.698 31.823 -0.849 0.000 1.008 22 V HN 0.481 nan 8.190 nan 0.000 0.424 23 L N 6.177 127.288 121.223 -0.185 0.000 2.305 23 L HA 0.535 4.875 4.340 0.000 0.000 0.281 23 L C -0.706 176.095 176.870 -0.115 0.000 1.085 23 L CA -0.013 54.742 54.840 -0.142 0.000 0.813 23 L CB 1.154 43.164 42.059 -0.081 0.000 1.157 23 L HN 0.468 nan 8.230 nan 0.000 0.436 24 L N 5.102 126.231 121.223 -0.156 0.000 2.295 24 L HA 0.312 4.652 4.340 0.000 0.000 0.288 24 L C -0.344 176.489 176.870 -0.062 0.000 1.079 24 L CA 0.195 54.972 54.840 -0.105 0.000 0.830 24 L CB 0.031 41.951 42.059 -0.232 0.000 1.200 24 L HN 0.572 nan 8.230 nan 0.000 0.438 25 D N 1.305 121.703 120.400 -0.004 0.000 2.441 25 D HA 0.178 4.818 4.640 0.000 0.000 0.231 25 D C 1.201 177.504 176.300 0.005 0.000 1.073 25 D CA -0.173 53.825 54.000 -0.003 0.000 0.850 25 D CB 1.332 42.137 40.800 0.008 0.000 1.062 25 D HN 0.607 nan 8.370 nan 0.000 0.524 26 T N -0.050 114.503 114.554 -0.003 0.000 3.035 26 T HA 0.046 4.396 4.350 0.000 0.000 0.268 26 T C 1.639 176.340 174.700 0.002 0.000 1.109 26 T CA 0.543 62.644 62.100 0.002 0.000 1.119 26 T CB 0.094 68.962 68.868 -0.000 0.000 0.900 26 T HN 0.319 nan 8.240 nan 0.000 0.503 27 G N 0.560 109.360 108.800 0.000 0.000 3.042 27 G HA2 0.519 4.479 3.960 0.000 0.000 0.212 27 G HA3 0.519 4.479 3.960 0.000 0.000 0.212 27 G C 0.403 175.306 174.900 0.006 0.000 1.166 27 G CA 0.009 45.110 45.100 0.001 0.000 0.767 27 G HN 0.794 nan 8.290 nan 0.000 0.546 28 A N 0.342 123.168 122.820 0.010 0.000 2.288 28 A HA 0.555 4.875 4.320 0.000 0.000 0.320 28 A C 0.529 178.120 177.584 0.011 0.000 1.217 28 A CA -0.499 51.547 52.037 0.015 0.000 0.840 28 A CB 0.960 19.974 19.000 0.024 0.000 1.179 28 A HN 0.029 nan 8.150 nan 0.000 0.504 29 D N 0.834 121.240 120.400 0.010 0.000 2.194 29 D HA -0.010 4.631 4.640 0.000 0.000 0.204 29 D C 0.110 176.411 176.300 0.001 0.000 0.964 29 D CA 1.406 55.409 54.000 0.004 0.000 0.846 29 D CB 0.323 41.125 40.800 0.004 0.000 0.962 29 D HN 0.646 nan 8.370 nan 0.000 0.490 30 D N -0.632 119.773 120.400 0.007 0.000 2.525 30 D HA 0.338 4.978 4.640 0.000 0.000 0.249 30 D C -0.567 175.737 176.300 0.007 0.000 1.072 30 D CA -0.500 53.501 54.000 0.002 0.000 1.067 30 D CB 1.587 42.394 40.800 0.012 0.000 1.282 30 D HN -0.291 nan 8.370 nan 0.000 0.587 31 S N 0.228 115.925 115.700 -0.004 0.000 2.474 31 S HA 0.521 4.991 4.470 0.000 0.000 0.321 31 S C -0.329 174.303 174.600 0.052 0.000 1.080 31 S CA -0.554 57.656 58.200 0.016 0.000 1.106 31 S CB 0.474 63.604 63.200 -0.116 0.000 0.984 31 S HN 0.206 nan 8.310 nan 0.000 0.464 32 I N 2.847 123.466 120.570 0.081 0.000 2.474 32 I HA 0.622 4.792 4.170 0.000 0.000 0.294 32 I C -0.261 175.907 176.117 0.084 0.000 1.005 32 I CA -0.679 60.663 61.300 0.071 0.000 1.113 32 I CB 1.760 39.790 38.000 0.051 0.000 1.289 32 I HN 0.324 nan 8.210 nan 0.000 0.436 33 V N 4.008 123.964 119.914 0.070 0.000 3.007 33 V HA 0.730 4.850 4.120 0.000 0.000 0.311 33 V C -0.594 175.514 176.094 0.023 0.000 1.120 33 V CA -0.237 62.096 62.300 0.055 0.000 0.980 33 V CB 2.822 34.696 31.823 0.085 0.000 1.033 33 V HN 0.892 nan 8.190 nan 0.000 0.429 34 T N 1.677 116.234 114.554 0.004 0.000 2.907 34 T HA 0.680 5.030 4.350 0.000 0.000 0.292 34 T C 0.601 175.290 174.700 -0.018 0.000 1.043 34 T CA 0.225 62.320 62.100 -0.008 0.000 1.003 34 T CB 1.603 70.463 68.868 -0.012 0.000 1.084 34 T HN 1.592 nan 8.240 nan 0.000 0.483 35 G N 0.952 109.739 108.800 -0.023 0.000 2.176 35 G HA2 -0.173 3.787 3.960 0.000 0.000 0.232 35 G HA3 -0.173 3.787 3.960 0.000 0.000 0.232 35 G C -0.092 174.788 174.900 -0.033 0.000 0.986 35 G CA -0.297 44.787 45.100 -0.027 0.000 0.643 35 G HN 0.715 nan 8.290 nan 0.000 0.522 36 I N 0.594 121.140 120.570 -0.040 0.000 2.545 36 I HA 0.453 4.623 4.170 0.000 0.000 0.292 36 I C -0.646 175.427 176.117 -0.074 0.000 1.040 36 I CA -0.900 60.367 61.300 -0.054 0.000 1.068 36 I CB 2.043 40.010 38.000 -0.055 0.000 1.251 36 I HN -0.047 nan 8.210 nan 0.000 0.424 37 E N 5.648 125.803 120.200 -0.075 0.000 2.133 37 E HA 0.238 4.588 4.350 0.000 0.000 0.274 37 E C -0.290 176.222 176.600 -0.146 0.000 0.930 37 E CA -0.509 55.842 56.400 -0.082 0.000 0.770 37 E CB 1.809 31.487 29.700 -0.037 0.000 1.104 37 E HN 0.415 nan 8.360 nan 0.000 0.403 38 L N 2.787 123.831 121.223 -0.297 0.000 2.567 38 L HA 0.279 4.619 4.340 0.000 0.000 0.225 38 L C 1.066 177.805 176.870 -0.219 0.000 1.119 38 L CA 0.950 55.491 54.840 -0.498 0.000 0.871 38 L CB -0.818 40.446 42.059 -1.324 0.000 1.036 38 L HN 0.784 nan 8.230 nan 0.000 0.459 39 G N -0.166 108.659 108.800 0.042 0.000 2.373 39 G HA2 -0.077 3.883 3.960 0.000 0.000 0.634 39 G HA3 -0.077 3.883 3.960 0.000 0.000 0.634 39 G C -2.254 172.798 174.900 0.253 0.000 1.267 39 G CA -0.090 45.082 45.100 0.120 0.000 1.008 39 G HN -0.117 nan 8.290 nan 0.000 0.497 40 P HA 0.109 nan 4.420 nan 0.000 0.240 40 P C -0.089 177.115 177.300 -0.160 0.000 1.190 40 P CA 0.781 63.848 63.100 -0.055 0.000 0.781 40 P CB 0.119 31.666 31.700 -0.255 0.000 0.931 41 H N 0.777 119.929 119.070 0.137 0.000 2.641 41 H HA 0.374 4.930 4.556 0.000 0.000 0.295 41 H C -0.045 175.208 175.328 -0.125 0.000 1.070 41 H CA -0.502 55.505 56.048 -0.068 0.000 1.257 41 H CB 0.014 29.777 29.762 0.001 0.000 1.393 41 H HN 0.209 nan 8.280 nan 0.000 0.464 42 Y N -0.902 119.308 120.300 -0.150 0.000 2.764 42 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 42 Y C -1.055 174.727 175.900 -0.197 0.000 1.280 42 Y CA -1.273 56.594 58.100 -0.388 0.000 1.065 42 Y CB 0.734 38.662 38.460 -0.887 0.000 1.319 42 Y HN 0.188 nan 8.280 nan 0.000 0.453 43 T N 3.740 118.297 114.554 0.005 0.000 2.809 43 T HA 0.439 4.789 4.350 0.000 0.000 0.284 43 T C -3.011 171.797 174.700 0.180 0.000 0.992 43 T CA -1.564 60.544 62.100 0.014 0.000 0.957 43 T CB 1.505 70.365 68.868 -0.014 0.000 0.942 43 T HN 0.442 nan 8.240 nan 0.000 0.439 44 P HA 0.298 nan 4.420 nan 0.000 0.265 44 P C -0.497 176.846 177.300 0.073 0.000 1.193 44 P CA -0.203 62.988 63.100 0.152 0.000 0.765 44 P CB 0.740 32.525 31.700 0.142 0.000 0.823 45 K N 2.326 122.761 120.400 0.058 0.000 2.499 45 K HA 0.731 5.051 4.320 0.000 0.000 0.277 45 K C -1.272 175.358 176.600 0.051 0.000 1.025 45 K CA -0.902 55.408 56.287 0.038 0.000 0.900 45 K CB 1.474 33.993 32.500 0.032 0.000 1.494 45 K HN 0.308 nan 8.250 nan 0.000 0.442 46 I N 1.126 121.720 120.570 0.039 0.000 2.582 46 I HA 0.552 4.722 4.170 0.000 0.000 0.292 46 I C -1.458 174.701 176.117 0.069 0.000 1.066 46 I CA -0.659 60.687 61.300 0.077 0.000 1.053 46 I CB 2.012 39.998 38.000 -0.023 0.000 1.241 46 I HN 0.363 nan 8.210 nan 0.000 0.421 47 V N 3.204 123.190 119.914 0.120 0.000 2.876 47 V HA 1.054 5.174 4.120 0.000 0.000 0.312 47 V C -0.191 175.985 176.094 0.136 0.000 1.085 47 V CA -0.445 61.908 62.300 0.087 0.000 0.945 47 V CB 1.123 32.984 31.823 0.064 0.000 1.017 47 V HN 0.825 nan 8.190 nan 0.000 0.428 48 G N -0.056 108.807 108.800 0.105 0.000 2.714 48 G HA2 0.973 4.933 3.960 0.000 0.000 0.292 48 G HA3 0.973 4.933 3.960 0.000 0.000 0.292 48 G C -0.312 174.634 174.900 0.076 0.000 1.308 48 G CA -0.300 44.878 45.100 0.130 0.000 0.964 48 G HN 1.598 nan 8.290 nan 0.000 0.484 49 G N -1.337 107.504 108.800 0.068 0.000 2.450 49 G HA2 0.375 4.335 3.960 0.000 0.000 0.273 49 G HA3 0.375 4.335 3.960 0.000 0.000 0.273 49 G C -1.058 173.863 174.900 0.035 0.000 1.221 49 G CA -0.786 44.339 45.100 0.041 0.000 0.900 49 G HN 0.594 nan 8.290 nan 0.000 0.483 50 I N 2.148 122.731 120.570 0.021 0.000 2.683 50 I HA 0.320 4.490 4.170 0.000 0.000 0.286 50 I C 1.728 177.852 176.117 0.011 0.000 1.175 50 I CA 2.431 63.740 61.300 0.014 0.000 1.429 50 I CB 0.157 38.162 38.000 0.007 0.000 1.371 50 I HN 1.584 nan 8.210 nan 0.000 0.569 51 G N 4.574 113.380 108.800 0.009 0.000 2.399 51 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 51 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 51 G C 0.478 175.375 174.900 -0.005 0.000 1.096 51 G CA 0.076 45.174 45.100 -0.003 0.000 0.650 51 G HN 1.441 nan 8.290 nan 0.000 0.512 52 G N -0.817 107.994 108.800 0.018 0.000 2.439 52 G HA2 0.599 4.559 3.960 0.000 0.000 0.186 52 G HA3 0.599 4.559 3.960 0.000 0.000 0.186 52 G C -0.601 174.365 174.900 0.111 0.000 1.260 52 G CA 0.154 45.282 45.100 0.047 0.000 1.020 52 G HN 1.818 nan 8.290 nan 0.000 0.470 53 F N 0.398 120.348 119.950 0.000 0.000 2.598 53 F HA 0.913 5.440 4.527 0.000 0.000 0.327 53 F C -0.174 175.626 175.800 0.000 0.000 1.057 53 F CA -1.453 56.547 58.000 0.001 0.000 0.957 53 F CB 1.486 40.486 39.000 0.001 0.000 1.278 53 F HN 0.764 nan 8.300 nan 0.000 0.484 54 I N -0.357 120.298 120.570 0.141 0.000 3.042 54 I HA 0.614 4.784 4.170 0.000 0.000 0.310 54 I C -1.588 174.634 176.117 0.176 0.000 1.117 54 I CA -1.263 60.047 61.300 0.015 0.000 1.003 54 I CB 2.339 40.336 38.000 -0.006 0.000 1.228 54 I HN 0.618 nan 8.210 nan 0.000 0.443 55 N N 1.228 119.992 118.700 0.106 0.000 2.479 55 N HA 0.645 5.385 4.740 0.000 0.000 0.285 55 N C -0.715 174.829 175.510 0.057 0.000 1.075 55 N CA -0.378 52.742 53.050 0.118 0.000 0.967 55 N CB 1.663 40.205 38.487 0.092 0.000 1.137 55 N HN 0.856 nan 8.380 nan 0.000 0.472 56 T N -1.870 112.713 114.554 0.048 0.000 2.901 56 T HA 0.520 4.870 4.350 0.000 0.000 0.293 56 T C -0.777 173.909 174.700 -0.024 0.000 1.084 56 T CA -1.062 61.047 62.100 0.015 0.000 1.008 56 T CB 1.474 70.364 68.868 0.037 0.000 1.170 56 T HN 0.213 nan 8.240 nan 0.000 0.509 57 K N 1.263 121.614 120.400 -0.081 0.000 2.339 57 K HA 0.362 4.682 4.320 0.000 0.000 0.264 57 K C -0.566 175.971 176.600 -0.105 0.000 0.986 57 K CA -0.516 55.626 56.287 -0.241 0.000 0.866 57 K CB 1.742 33.888 32.500 -0.590 0.000 1.103 57 K HN 0.681 nan 8.250 nan 0.000 0.441 58 E N 3.439 123.592 120.200 -0.079 0.000 2.200 58 E HA 0.172 4.522 4.350 0.000 0.000 0.283 58 E C -1.266 175.259 176.600 -0.125 0.000 1.015 58 E CA -0.513 55.879 56.400 -0.015 0.000 0.819 58 E CB 0.634 30.344 29.700 0.018 0.000 1.081 58 E HN 0.369 nan 8.360 nan 0.000 0.397 59 Y N 2.880 123.228 120.300 0.081 0.000 2.468 59 Y HA 0.401 4.951 4.550 0.000 0.000 0.342 59 Y C 0.101 176.028 175.900 0.044 0.000 1.021 59 Y CA -1.000 57.149 58.100 0.081 0.000 1.079 59 Y CB 1.504 40.005 38.460 0.068 0.000 1.226 59 Y HN 0.284 nan 8.280 nan 0.000 0.460 60 K N 1.029 121.558 120.400 0.215 0.000 2.281 60 K HA 0.295 4.615 4.320 0.000 0.000 0.242 60 K C -0.066 176.598 176.600 0.107 0.000 0.971 60 K CA -0.977 55.380 56.287 0.117 0.000 0.834 60 K CB 1.266 33.810 32.500 0.074 0.000 1.181 60 K HN 0.769 nan 8.250 nan 0.000 0.435 61 N N 0.097 118.834 118.700 0.061 0.000 2.735 61 N HA -0.157 4.583 4.740 0.000 0.000 0.248 61 N C -1.032 174.503 175.510 0.043 0.000 1.083 61 N CA 0.316 53.393 53.050 0.046 0.000 0.703 61 N CB -0.584 37.933 38.487 0.051 0.000 1.005 61 N HN 0.239 nan 8.380 nan 0.000 0.550 62 V N 1.470 121.405 119.914 0.034 0.000 2.461 62 V HA 0.123 4.243 4.120 0.000 0.000 0.275 62 V C 0.964 177.062 176.094 0.007 0.000 1.047 62 V CA -0.159 62.150 62.300 0.015 0.000 0.955 62 V CB 1.403 33.226 31.823 0.000 0.000 0.988 62 V HN 0.039 nan 8.190 nan 0.000 0.471 63 K N 4.734 125.143 120.400 0.014 0.000 2.349 63 K HA 0.423 4.743 4.320 0.000 0.000 0.289 63 K C -0.528 176.097 176.600 0.043 0.000 1.064 63 K CA -0.099 56.203 56.287 0.024 0.000 0.947 63 K CB 0.674 33.190 32.500 0.026 0.000 1.007 63 K HN 0.612 nan 8.250 nan 0.000 0.478 64 I N 1.382 121.983 120.570 0.053 0.000 2.647 64 I HA 0.226 4.396 4.170 0.000 0.000 0.295 64 I C -1.406 174.780 176.117 0.115 0.000 1.078 64 I CA -0.334 61.029 61.300 0.104 0.000 1.048 64 I CB 2.020 40.088 38.000 0.113 0.000 1.239 64 I HN 0.491 nan 8.210 nan 0.000 0.421 65 E N 6.522 126.814 120.200 0.154 0.000 2.165 65 E HA 0.684 5.034 4.350 0.000 0.000 0.266 65 E C -1.363 175.341 176.600 0.173 0.000 0.889 65 E CA -0.807 55.673 56.400 0.132 0.000 0.756 65 E CB 2.200 31.959 29.700 0.099 0.000 1.131 65 E HN 0.503 nan 8.360 nan 0.000 0.411 66 V N 1.182 121.190 119.914 0.156 0.000 3.049 66 V HA 0.242 4.362 4.120 0.000 0.000 0.309 66 V C 0.125 176.290 176.094 0.119 0.000 1.148 66 V CA -1.387 61.003 62.300 0.150 0.000 0.990 66 V CB 1.675 33.622 31.823 0.206 0.000 1.039 66 V HN 0.585 nan 8.190 nan 0.000 0.430 67 L N 2.361 123.647 121.223 0.105 0.000 4.063 67 L HA -0.256 4.085 4.340 0.000 0.000 0.468 67 L C 1.632 178.553 176.870 0.086 0.000 1.118 67 L CA 1.746 56.650 54.840 0.107 0.000 0.814 67 L CB -2.193 39.944 42.059 0.131 0.000 1.754 67 L HN 1.661 nan 8.230 nan 0.000 0.897 68 G N -1.313 107.531 108.800 0.073 0.000 2.189 68 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 68 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 68 G C 0.632 175.562 174.900 0.051 0.000 0.975 68 G CA 0.890 46.023 45.100 0.054 0.000 0.644 68 G HN 0.489 nan 8.290 nan 0.000 0.537 69 K N -0.173 120.265 120.400 0.063 0.000 2.208 69 K HA 0.659 4.979 4.320 0.000 0.000 0.247 69 K C 0.016 176.650 176.600 0.058 0.000 0.953 69 K CA -0.890 55.430 56.287 0.055 0.000 0.837 69 K CB 1.628 34.163 32.500 0.059 0.000 1.131 69 K HN 0.135 nan 8.250 nan 0.000 0.431 70 R N 2.313 122.839 120.500 0.043 0.000 2.393 70 R HA 0.479 4.819 4.340 0.000 0.000 0.315 70 R C -0.324 175.996 176.300 0.033 0.000 0.952 70 R CA -0.525 55.599 56.100 0.041 0.000 0.842 70 R CB 0.771 31.087 30.300 0.027 0.000 1.163 70 R HN 0.613 nan 8.270 nan 0.000 0.450 71 I N -1.144 119.445 120.570 0.032 0.000 3.042 71 I HA 0.650 4.820 4.170 0.000 0.000 0.310 71 I C -1.150 174.970 176.117 0.006 0.000 1.117 71 I CA -1.481 59.828 61.300 0.015 0.000 1.003 71 I CB 2.170 40.173 38.000 0.005 0.000 1.228 71 I HN 0.118 nan 8.210 nan 0.000 0.443 72 K N 1.928 122.326 120.400 -0.002 0.000 2.207 72 K HA 0.932 5.252 4.320 0.000 0.000 0.255 72 K C -0.223 176.365 176.600 -0.020 0.000 0.941 72 K CA -0.543 55.742 56.287 -0.003 0.000 0.825 72 K CB 1.867 34.370 32.500 0.006 0.000 1.119 72 K HN 1.027 nan 8.250 nan 0.000 0.430 73 G N -0.342 108.441 108.800 -0.029 0.000 2.554 73 G HA2 0.400 4.360 3.960 0.000 0.000 0.306 73 G HA3 0.400 4.360 3.960 0.000 0.000 0.306 73 G C -1.395 173.485 174.900 -0.034 0.000 1.320 73 G CA -0.707 44.364 45.100 -0.049 0.000 0.800 73 G HN 0.380 nan 8.290 nan 0.000 0.481 74 T N 0.494 115.022 114.554 -0.043 0.000 2.795 74 T HA 0.669 5.019 4.350 0.000 0.000 0.282 74 T C -0.480 174.204 174.700 -0.026 0.000 0.980 74 T CA 0.149 62.247 62.100 -0.004 0.000 1.012 74 T CB 1.208 70.077 68.868 0.002 0.000 0.936 74 T HN 0.399 nan 8.240 nan 0.000 0.457 75 I N 2.514 123.107 120.570 0.038 0.000 2.730 75 I HA 0.496 4.666 4.170 0.000 0.000 0.298 75 I C -0.591 175.610 176.117 0.140 0.000 1.089 75 I CA -0.751 60.570 61.300 0.035 0.000 1.041 75 I CB 2.131 40.133 38.000 0.004 0.000 1.235 75 I HN 0.449 nan 8.210 nan 0.000 0.423 76 M N 3.447 123.113 119.600 0.110 0.000 2.528 76 M HA 0.453 4.933 4.480 0.000 0.000 0.321 76 M C -0.767 175.604 176.300 0.119 0.000 1.153 76 M CA -0.503 54.875 55.300 0.131 0.000 0.951 76 M CB 2.227 34.872 32.600 0.076 0.000 1.705 76 M HN 0.434 nan 8.290 nan 0.000 0.451 77 T N 1.394 116.029 114.554 0.134 0.000 2.855 77 T HA 0.848 5.198 4.350 0.000 0.000 0.281 77 T C -0.326 174.395 174.700 0.035 0.000 1.007 77 T CA -0.416 61.734 62.100 0.083 0.000 1.009 77 T CB 1.708 70.662 68.868 0.143 0.000 0.983 77 T HN 0.918 nan 8.240 nan 0.000 0.455 78 G N 1.596 110.406 108.800 0.015 0.000 2.325 78 G HA2 0.331 4.291 3.960 0.000 0.000 0.297 78 G HA3 0.331 4.291 3.960 0.000 0.000 0.297 78 G C -1.391 173.507 174.900 -0.002 0.000 1.448 78 G CA -0.961 44.139 45.100 0.001 0.000 0.838 78 G HN 0.623 nan 8.290 nan 0.000 0.579 79 D N 0.503 120.897 120.400 -0.011 0.000 2.813 79 D HA 0.135 4.775 4.640 0.000 0.000 0.236 79 D C 0.455 176.746 176.300 -0.014 0.000 1.135 79 D CA 0.829 54.818 54.000 -0.018 0.000 1.515 79 D CB -0.255 40.528 40.800 -0.029 0.000 1.148 79 D HN 0.412 nan 8.370 nan 0.000 0.487 80 T N 0.535 115.085 114.554 -0.007 0.000 2.807 80 T HA 0.331 4.681 4.350 0.000 0.000 0.279 80 T C -1.482 173.212 174.700 -0.010 0.000 0.993 80 T CA -1.990 60.107 62.100 -0.004 0.000 0.970 80 T CB 1.753 70.626 68.868 0.008 0.000 0.950 80 T HN -0.063 nan 8.240 nan 0.000 0.441 81 P HA 0.119 nan 4.420 nan 0.000 0.221 81 P C 0.308 177.598 177.300 -0.017 0.000 1.145 81 P CA 0.678 63.769 63.100 -0.015 0.000 0.795 81 P CB 0.500 32.191 31.700 -0.015 0.000 0.775 82 I N -0.984 119.577 120.570 -0.015 0.000 2.827 82 I HA 0.296 4.466 4.170 0.000 0.000 0.298 82 I C -1.349 174.759 176.117 -0.015 0.000 1.235 82 I CA -1.164 60.123 61.300 -0.021 0.000 1.021 82 I CB 2.341 40.327 38.000 -0.022 0.000 1.259 82 I HN -0.338 nan 8.210 nan 0.000 0.427 83 N N 7.031 125.714 118.700 -0.028 0.000 2.472 83 N HA 0.500 5.241 4.740 0.000 0.000 0.277 83 N C -1.010 174.501 175.510 0.001 0.000 1.081 83 N CA 0.032 53.077 53.050 -0.008 0.000 0.973 83 N CB 1.551 40.014 38.487 -0.040 0.000 1.105 83 N HN 0.411 nan 8.380 nan 0.000 0.470 84 I N 1.776 122.393 120.570 0.078 0.000 2.474 84 I HA 0.339 4.509 4.170 0.000 0.000 0.294 84 I C -0.799 175.503 176.117 0.308 0.000 1.005 84 I CA -0.691 60.678 61.300 0.116 0.000 1.113 84 I CB 1.323 39.366 38.000 0.071 0.000 1.289 84 I HN 0.192 nan 8.210 nan 0.000 0.436 85 F N 3.954 123.881 119.950 -0.038 0.000 2.382 85 F HA 0.536 5.063 4.527 0.000 0.000 0.361 85 F C 0.752 176.533 175.800 -0.032 0.000 1.109 85 F CA -1.057 56.923 58.000 -0.033 0.000 1.031 85 F CB 1.316 40.289 39.000 -0.045 0.000 1.234 85 F HN 0.413 nan 8.300 nan 0.000 0.445 86 G N 3.202 112.047 108.800 0.076 0.000 2.525 86 G HA2 0.229 4.189 3.960 0.000 0.000 0.287 86 G HA3 0.229 4.189 3.960 0.000 0.000 0.287 86 G C 1.042 175.944 174.900 0.003 0.000 1.350 86 G CA -0.554 44.564 45.100 0.030 0.000 1.039 86 G HN 0.594 nan 8.290 nan 0.000 0.513 87 R N -0.418 120.082 120.500 0.000 0.000 2.127 87 R HA -0.156 4.184 4.340 0.000 0.000 0.238 87 R C 2.438 178.727 176.300 -0.017 0.000 1.134 87 R CA 1.738 57.837 56.100 -0.003 0.000 0.975 87 R CB -0.342 29.958 30.300 -0.000 0.000 0.865 87 R HN 0.799 nan 8.270 nan 0.000 0.447 88 N N 0.280 118.961 118.700 -0.032 0.000 2.166 88 N HA -0.165 4.575 4.740 0.000 0.000 0.186 88 N C 1.588 177.058 175.510 -0.067 0.000 1.019 88 N CA 1.127 54.150 53.050 -0.044 0.000 0.856 88 N CB -0.248 38.210 38.487 -0.049 0.000 0.993 88 N HN 0.175 nan 8.380 nan 0.000 0.426 89 L N -0.229 120.930 121.223 -0.107 0.000 2.249 89 L HA 0.154 4.495 4.340 0.000 0.000 0.207 89 L C 2.096 178.937 176.870 -0.049 0.000 1.090 89 L CA 0.231 54.985 54.840 -0.143 0.000 0.802 89 L CB -0.237 41.602 42.059 -0.366 0.000 0.947 89 L HN 0.200 nan 8.230 nan 0.000 0.453 90 L N -0.222 120.996 121.223 -0.009 0.000 2.141 90 L HA -0.136 4.204 4.340 0.000 0.000 0.209 90 L C 2.751 179.632 176.870 0.019 0.000 1.094 90 L CA 1.623 56.479 54.840 0.027 0.000 0.763 90 L CB -1.055 41.024 42.059 0.033 0.000 0.908 90 L HN 0.410 nan 8.230 nan 0.000 0.437 91 T N -2.257 112.300 114.554 0.004 0.000 2.812 91 T HA -0.041 4.309 4.350 0.000 0.000 0.264 91 T C 2.063 176.767 174.700 0.006 0.000 1.042 91 T CA 0.778 62.881 62.100 0.006 0.000 1.140 91 T CB -0.392 68.476 68.868 -0.000 0.000 0.870 91 T HN 0.283 nan 8.240 nan 0.000 0.445 92 A N 1.512 124.329 122.820 -0.005 0.000 1.978 92 A HA 0.061 4.381 4.320 0.000 0.000 0.220 92 A C 2.143 179.734 177.584 0.012 0.000 1.170 92 A CA 1.152 53.186 52.037 -0.004 0.000 0.636 92 A CB -0.746 18.240 19.000 -0.024 0.000 0.810 92 A HN 0.422 nan 8.150 nan 0.000 0.448 93 L N -1.169 120.069 121.223 0.025 0.000 2.558 93 L HA 0.202 4.542 4.340 0.000 0.000 0.225 93 L C 1.643 178.541 176.870 0.046 0.000 1.128 93 L CA 1.038 55.906 54.840 0.046 0.000 0.868 93 L CB -1.376 40.726 42.059 0.071 0.000 1.006 93 L HN 0.669 nan 8.230 nan 0.000 0.454 94 G N 0.628 109.449 108.800 0.036 0.000 2.272 94 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 94 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 94 G C 0.224 175.152 174.900 0.046 0.000 1.067 94 G CA 0.680 45.801 45.100 0.035 0.000 0.902 94 G HN 0.345 nan 8.290 nan 0.000 0.500 95 M N 1.082 120.714 119.600 0.053 0.000 2.342 95 M HA 0.684 5.164 4.480 0.000 0.000 0.332 95 M C 0.557 176.889 176.300 0.054 0.000 1.166 95 M CA 0.220 55.561 55.300 0.069 0.000 1.086 95 M CB 1.374 34.023 32.600 0.081 0.000 1.541 95 M HN 0.836 nan 8.290 nan 0.000 0.462 96 S N 3.473 119.208 115.700 0.058 0.000 2.588 96 S HA 0.722 5.192 4.470 0.000 0.000 0.275 96 S C -1.491 173.137 174.600 0.047 0.000 1.130 96 S CA -1.082 57.143 58.200 0.043 0.000 0.855 96 S CB 1.499 64.719 63.200 0.033 0.000 1.116 96 S HN 0.746 nan 8.310 nan 0.000 0.472 97 L N 2.123 123.365 121.223 0.033 0.000 2.325 97 L HA 0.667 5.007 4.340 0.000 0.000 0.279 97 L C -0.840 176.043 176.870 0.022 0.000 1.054 97 L CA -0.102 54.755 54.840 0.029 0.000 0.804 97 L CB 0.846 42.915 42.059 0.017 0.000 1.200 97 L HN 0.858 nan 8.230 nan 0.000 0.436 98 N N 3.917 122.629 118.700 0.020 0.000 2.329 98 N HA 0.589 5.329 4.740 0.000 0.000 0.282 98 N C -1.615 173.899 175.510 0.008 0.000 1.198 98 N CA -0.489 52.570 53.050 0.015 0.000 0.790 98 N CB 2.608 41.106 38.487 0.018 0.000 1.579 98 N HN 0.413 nan 8.380 nan 0.000 0.475 99 L N 0.000 121.227 121.223 0.006 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.842 54.840 0.003 0.000 0.813 99 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502