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 3pyn_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.289 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 3 K N 0.901 121.286 120.400 -0.025 0.000 2.361 3 K HA 0.182 4.502 4.320 0.000 0.000 0.283 3 K C 0.288 176.880 176.600 -0.014 0.000 1.078 3 K CA -0.191 56.075 56.287 -0.035 0.000 1.041 3 K CB 0.144 32.617 32.500 -0.045 0.000 0.932 3 K HN 0.239 nan 8.250 nan 0.000 0.462 4 K N 2.079 122.479 120.400 -0.001 0.000 2.559 4 K HA -0.020 4.300 4.320 0.000 0.000 0.279 4 K C -0.751 175.879 176.600 0.049 0.000 0.967 4 K CA 0.274 56.578 56.287 0.030 0.000 1.000 4 K CB 0.557 33.094 32.500 0.063 0.000 0.890 4 K HN 0.281 nan 8.250 nan 0.000 0.501 5 V N 5.452 125.379 119.914 0.022 0.000 2.760 5 V HA 0.444 4.564 4.120 0.000 0.000 0.309 5 V C -0.913 175.157 176.094 -0.040 0.000 1.077 5 V CA -0.889 61.414 62.300 0.005 0.000 0.910 5 V CB 1.579 33.400 31.823 -0.003 0.000 1.008 5 V HN 0.627 nan 8.190 nan 0.000 0.424 6 L N 3.452 124.621 121.223 -0.090 0.000 2.381 6 L HA 0.626 4.966 4.340 0.000 0.000 0.274 6 L C 0.214 177.012 176.870 -0.120 0.000 0.988 6 L CA -0.644 54.113 54.840 -0.137 0.000 0.824 6 L CB 2.401 44.291 42.059 -0.282 0.000 1.263 6 L HN 0.757 nan 8.230 nan 0.000 0.410 7 T N -0.532 113.974 114.554 -0.080 0.000 2.794 7 T HA 0.708 5.058 4.350 0.000 0.000 0.296 7 T C 0.232 174.891 174.700 -0.069 0.000 0.949 7 T CA -0.405 61.657 62.100 -0.064 0.000 1.101 7 T CB 1.367 70.215 68.868 -0.034 0.000 0.905 7 T HN 0.842 nan 8.240 nan 0.000 0.516 8 G N 1.349 110.104 108.800 -0.075 0.000 2.646 8 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 8 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 8 G C -0.794 174.069 174.900 -0.061 0.000 1.445 8 G CA -0.474 44.586 45.100 -0.067 0.000 0.814 8 G HN 1.333 nan 8.290 nan 0.000 0.495 9 V N -0.813 119.069 119.914 -0.053 0.000 2.532 9 V HA 0.797 4.917 4.120 0.000 0.000 0.295 9 V C 0.499 176.551 176.094 -0.070 0.000 1.041 9 V CA -0.931 61.340 62.300 -0.049 0.000 0.926 9 V CB 1.260 33.062 31.823 -0.035 0.000 0.992 9 V HN 0.686 nan 8.190 nan 0.000 0.457 10 V N 3.740 123.622 119.914 -0.054 0.000 2.963 10 V HA 0.239 4.360 4.120 0.000 0.000 0.306 10 V C 0.960 177.000 176.094 -0.089 0.000 1.077 10 V CA 0.854 63.118 62.300 -0.060 0.000 1.124 10 V CB 1.299 33.111 31.823 -0.017 0.000 0.987 10 V HN 0.978 nan 8.190 nan 0.000 0.487 11 V N 2.262 122.100 119.914 -0.127 0.000 3.623 11 V HA 0.365 4.485 4.120 0.000 0.000 0.283 11 V C 0.011 176.019 176.094 -0.143 0.000 1.643 11 V CA 0.835 63.018 62.300 -0.196 0.000 1.121 11 V CB 0.834 32.379 31.823 -0.463 0.000 0.933 11 V HN 0.919 nan 8.190 nan 0.000 0.420 12 S N 1.417 117.070 115.700 -0.079 0.000 2.461 12 S HA 0.272 4.742 4.470 0.000 0.000 0.245 12 S C -0.400 174.195 174.600 -0.008 0.000 1.039 12 S CA 0.111 58.294 58.200 -0.029 0.000 1.077 12 S CB 0.943 64.128 63.200 -0.025 0.000 1.171 12 S HN 0.585 nan 8.310 nan 0.000 0.433 13 D N 2.938 123.341 120.400 0.006 0.000 2.388 13 D HA 0.153 4.793 4.640 0.000 0.000 0.221 13 D C 0.484 176.794 176.300 0.017 0.000 1.133 13 D CA -0.377 53.632 54.000 0.014 0.000 0.831 13 D CB 0.249 41.060 40.800 0.019 0.000 0.962 13 D HN 0.328 nan 8.370 nan 0.000 0.502 14 K N -0.078 120.333 120.400 0.018 0.000 2.522 14 K HA 0.238 4.558 4.320 0.000 0.000 0.194 14 K C 0.606 177.219 176.600 0.021 0.000 1.026 14 K CA 0.249 56.549 56.287 0.021 0.000 1.119 14 K CB 0.159 32.674 32.500 0.026 0.000 0.856 14 K HN 0.236 nan 8.250 nan 0.000 0.513 15 M N 0.389 120.001 119.600 0.021 0.000 2.724 15 M HA 0.237 4.717 4.480 0.000 0.000 0.310 15 M C -0.631 175.682 176.300 0.021 0.000 1.217 15 M CA -0.739 54.575 55.300 0.024 0.000 0.894 15 M CB 2.022 34.639 32.600 0.029 0.000 1.719 15 M HN -0.047 nan 8.290 nan 0.000 0.479 16 Q N 1.675 121.490 119.800 0.025 0.000 2.307 16 Q HA 0.193 4.533 4.340 0.000 0.000 0.259 16 Q C -0.556 175.457 176.000 0.021 0.000 0.998 16 Q CA -0.055 55.761 55.803 0.022 0.000 0.923 16 Q CB 0.382 29.136 28.738 0.026 0.000 1.196 16 Q HN 0.508 nan 8.270 nan 0.000 0.416 17 K N 0.160 120.556 120.400 -0.006 0.000 3.088 17 K HA -0.175 4.145 4.320 0.000 0.000 0.273 17 K C -0.677 175.885 176.600 -0.064 0.000 1.111 17 K CA 0.859 57.109 56.287 -0.061 0.000 0.803 17 K CB -1.724 30.754 32.500 -0.038 0.000 1.226 17 K HN 0.642 nan 8.250 nan 0.000 0.485 18 T N -0.313 114.237 114.554 -0.006 0.000 2.894 18 T HA 0.618 4.968 4.350 0.000 0.000 0.309 18 T C -0.748 173.963 174.700 0.018 0.000 1.208 18 T CA -0.471 61.643 62.100 0.024 0.000 1.016 18 T CB 2.711 71.615 68.868 0.059 0.000 1.192 18 T HN 0.222 nan 8.240 nan 0.000 0.491 19 V N -1.031 118.894 119.914 0.019 0.000 2.891 19 V HA 0.743 4.863 4.120 0.000 0.000 0.304 19 V C -0.477 175.615 176.094 -0.003 0.000 1.171 19 V CA -0.880 61.424 62.300 0.006 0.000 0.943 19 V CB 1.668 33.493 31.823 0.003 0.000 1.037 19 V HN 0.844 nan 8.190 nan 0.000 0.427 20 T N 3.636 118.178 114.554 -0.019 0.000 2.817 20 T HA 0.644 4.994 4.350 0.000 0.000 0.293 20 T C -0.166 174.491 174.700 -0.071 0.000 0.964 20 T CA -0.221 61.856 62.100 -0.038 0.000 1.085 20 T CB 1.294 70.128 68.868 -0.056 0.000 0.921 20 T HN 0.760 nan 8.240 nan 0.000 0.502 21 V N 4.666 124.548 119.914 -0.053 0.000 2.495 21 V HA 0.469 4.589 4.120 0.000 0.000 0.298 21 V C -0.415 175.652 176.094 -0.045 0.000 1.031 21 V CA -1.007 61.252 62.300 -0.068 0.000 0.871 21 V CB 1.710 33.486 31.823 -0.077 0.000 0.988 21 V HN 0.644 nan 8.190 nan 0.000 0.432 22 L N 7.100 128.272 121.223 -0.085 0.000 2.289 22 L HA 0.777 5.117 4.340 0.000 0.000 0.285 22 L C -0.303 176.561 176.870 -0.009 0.000 1.049 22 L CA -0.072 54.738 54.840 -0.050 0.000 0.804 22 L CB 1.597 43.589 42.059 -0.113 0.000 1.195 22 L HN 0.590 nan 8.230 nan 0.000 0.428 23 V N 1.766 121.707 119.914 0.044 0.000 2.483 23 V HA 0.640 4.760 4.120 0.000 0.000 0.297 23 V C -0.476 175.653 176.094 0.058 0.000 1.027 23 V CA -0.695 61.621 62.300 0.027 0.000 0.855 23 V CB 1.403 33.216 31.823 -0.016 0.000 0.995 23 V HN 0.816 nan 8.190 nan 0.000 0.424 24 E N 4.516 124.742 120.200 0.043 0.000 2.156 24 E HA 0.613 4.963 4.350 0.000 0.000 0.279 24 E C -0.446 176.195 176.600 0.068 0.000 0.965 24 E CA -0.729 55.708 56.400 0.061 0.000 0.789 24 E CB 1.963 31.693 29.700 0.050 0.000 1.098 24 E HN 0.892 nan 8.360 nan 0.000 0.397 25 R N 1.555 122.118 120.500 0.105 0.000 2.778 25 R HA 0.426 4.766 4.340 0.000 0.000 0.277 25 R C -0.724 175.687 176.300 0.184 0.000 0.977 25 R CA -0.960 55.221 56.100 0.134 0.000 0.950 25 R CB 1.318 31.705 30.300 0.146 0.000 1.165 25 R HN 0.446 nan 8.270 nan 0.000 0.474 26 Q N 1.647 121.563 119.800 0.194 0.000 2.397 26 Q HA 0.674 5.014 4.340 0.000 0.000 0.275 26 Q C -1.206 174.963 176.000 0.282 0.000 1.090 26 Q CA -1.056 54.838 55.803 0.152 0.000 0.809 26 Q CB 2.450 31.220 28.738 0.055 0.000 1.362 26 Q HN 0.720 nan 8.270 nan 0.000 0.431 27 F N -3.100 116.869 119.950 0.032 0.000 2.744 27 F HA 0.632 5.159 4.527 0.000 0.000 0.311 27 F C -3.237 172.588 175.800 0.043 0.000 1.144 27 F CA -2.485 55.532 58.000 0.029 0.000 0.938 27 F CB 0.515 39.525 39.000 0.017 0.000 1.292 27 F HN 0.287 nan 8.300 nan 0.000 0.444 28 P HA 0.098 nan 4.420 nan 0.000 0.276 28 P C -0.662 176.722 177.300 0.140 0.000 1.230 28 P CA 0.186 63.346 63.100 0.100 0.000 0.776 28 P CB 0.324 32.101 31.700 0.128 0.000 0.888 29 H N 6.315 125.381 119.070 -0.007 0.000 3.034 29 H HA -0.004 4.552 4.556 0.000 0.000 0.324 29 H C -1.141 174.229 175.328 0.070 0.000 1.015 29 H CA -0.932 55.138 56.048 0.037 0.000 1.429 29 H CB 0.593 30.394 29.762 0.065 0.000 1.429 29 H HN 0.300 nan 8.280 nan 0.000 0.585 30 P HA -0.141 nan 4.420 nan 0.000 0.234 30 P C 0.915 178.205 177.300 -0.015 0.000 1.162 30 P CA 0.776 63.833 63.100 -0.072 0.000 0.759 30 P CB 0.324 31.935 31.700 -0.148 0.000 0.813 31 L N -3.739 117.584 121.223 0.168 0.000 2.718 31 L HA 0.263 4.603 4.340 0.000 0.000 0.247 31 L C 1.508 178.259 176.870 -0.199 0.000 1.028 31 L CA 0.711 55.500 54.840 -0.086 0.000 1.031 31 L CB -0.450 41.388 42.059 -0.368 0.000 1.910 31 L HN -0.300 nan 8.230 nan 0.000 0.526 32 Y N 0.071 120.497 120.300 0.210 0.000 2.458 32 Y HA 0.496 5.046 4.550 0.000 0.000 0.256 32 Y C 1.913 177.821 175.900 0.014 0.000 1.159 32 Y CA 0.280 58.343 58.100 -0.062 0.000 1.261 32 Y CB 0.502 38.744 38.460 -0.363 0.000 1.119 32 Y HN 0.283 nan 8.280 nan 0.000 0.524 33 G N 1.021 109.945 108.800 0.207 0.000 2.451 33 G HA2 -0.432 3.528 3.960 0.000 0.000 0.253 33 G HA3 -0.432 3.528 3.960 0.000 0.000 0.253 33 G C 0.664 175.628 174.900 0.107 0.000 1.033 33 G CA 0.709 45.892 45.100 0.139 0.000 0.633 33 G HN 0.388 nan 8.290 nan 0.000 0.537 34 K N 0.830 121.289 120.400 0.098 0.000 2.518 34 K HA 0.285 4.605 4.320 0.000 0.000 0.276 34 K C 0.608 177.215 176.600 0.011 0.000 0.974 34 K CA 0.122 56.432 56.287 0.040 0.000 0.986 34 K CB 0.337 32.842 32.500 0.009 0.000 0.901 34 K HN 0.185 nan 8.250 nan 0.000 0.497 35 V N 6.814 126.717 119.914 -0.019 0.000 2.387 35 V HA 0.124 4.244 4.120 0.000 0.000 0.260 35 V C 0.526 176.552 176.094 -0.113 0.000 1.054 35 V CA -0.303 61.959 62.300 -0.062 0.000 0.967 35 V CB -0.770 31.037 31.823 -0.027 0.000 1.036 35 V HN 0.583 nan 8.190 nan 0.000 0.481 36 I N 1.647 122.070 120.570 -0.245 0.000 2.664 36 I HA 0.681 4.851 4.170 0.000 0.000 0.308 36 I C -0.198 175.763 176.117 -0.260 0.000 0.984 36 I CA -0.832 60.319 61.300 -0.248 0.000 1.213 36 I CB 1.567 39.392 38.000 -0.292 0.000 1.379 36 I HN 0.502 nan 8.210 nan 0.000 0.501 37 K N 4.206 124.533 120.400 -0.121 0.000 2.559 37 K HA 0.524 4.844 4.320 0.000 0.000 0.249 37 K C -0.977 175.635 176.600 0.019 0.000 0.958 37 K CA -0.607 55.660 56.287 -0.035 0.000 0.901 37 K CB 1.254 33.751 32.500 -0.006 0.000 1.124 37 K HN 0.704 nan 8.250 nan 0.000 0.437 38 R N 0.523 121.071 120.500 0.081 0.000 2.944 38 R HA 0.563 4.903 4.340 0.000 0.000 0.233 38 R C -0.807 175.566 176.300 0.121 0.000 1.346 38 R CA -0.440 55.728 56.100 0.114 0.000 1.082 38 R CB 1.753 32.149 30.300 0.160 0.000 1.434 38 R HN 0.801 nan 8.270 nan 0.000 0.510 39 S N -1.266 114.501 115.700 0.111 0.000 2.636 39 S HA 0.616 5.086 4.470 0.000 0.000 0.268 39 S C -1.585 173.064 174.600 0.083 0.000 1.159 39 S CA -1.018 57.244 58.200 0.102 0.000 0.815 39 S CB 1.976 65.231 63.200 0.092 0.000 1.130 39 S HN 0.458 nan 8.310 nan 0.000 0.471 40 K N 0.104 120.551 120.400 0.079 0.000 2.551 40 K HA 0.427 4.747 4.320 0.000 0.000 0.269 40 K C -1.843 174.727 176.600 -0.050 0.000 0.949 40 K CA -0.676 55.597 56.287 -0.022 0.000 0.849 40 K CB 1.918 34.346 32.500 -0.122 0.000 1.411 40 K HN 0.755 nan 8.250 nan 0.000 0.432 41 K N 2.572 122.871 120.400 -0.168 0.000 2.185 41 K HA 0.319 4.639 4.320 0.000 0.000 0.269 41 K C -1.231 175.187 176.600 -0.304 0.000 0.987 41 K CA -0.599 55.610 56.287 -0.129 0.000 0.865 41 K CB 0.903 33.357 32.500 -0.076 0.000 1.090 41 K HN 0.326 nan 8.250 nan 0.000 0.450 42 Y N 1.404 121.615 120.300 -0.149 0.000 2.468 42 Y HA 0.342 4.892 4.550 0.000 0.000 0.342 42 Y C -0.407 175.429 175.900 -0.106 0.000 1.021 42 Y CA -1.212 56.781 58.100 -0.179 0.000 1.079 42 Y CB 1.159 39.363 38.460 -0.426 0.000 1.226 42 Y HN 0.275 nan 8.280 nan 0.000 0.460 43 L N 2.915 124.204 121.223 0.110 0.000 2.264 43 L HA 0.693 5.033 4.340 0.000 0.000 0.289 43 L C -0.002 176.956 176.870 0.147 0.000 1.044 43 L CA -0.361 54.537 54.840 0.098 0.000 0.807 43 L CB 0.845 42.957 42.059 0.088 0.000 1.192 43 L HN 0.756 nan 8.230 nan 0.000 0.425 44 A N 2.167 125.047 122.820 0.100 0.000 2.330 44 A HA 0.508 4.828 4.320 0.000 0.000 0.327 44 A C -0.860 176.795 177.584 0.119 0.000 1.155 44 A CA -0.593 51.514 52.037 0.116 0.000 0.803 44 A CB 0.276 19.291 19.000 0.025 0.000 1.208 44 A HN 0.744 nan 8.150 nan 0.000 0.477 45 H N 1.199 120.304 119.070 0.058 0.000 2.899 45 H HA 0.404 4.960 4.556 0.000 0.000 0.303 45 H C -1.091 174.263 175.328 0.042 0.000 1.042 45 H CA 0.717 56.793 56.048 0.047 0.000 1.479 45 H CB 0.696 30.485 29.762 0.044 0.000 1.493 45 H HN 0.523 nan 8.280 nan 0.000 0.534 46 D N 6.925 127.092 120.400 -0.388 0.000 2.405 46 D HA 0.172 4.812 4.640 0.000 0.000 0.264 46 D C -2.026 174.100 176.300 -0.289 0.000 1.240 46 D CA -2.044 51.824 54.000 -0.221 0.000 0.893 46 D CB 1.131 41.930 40.800 -0.002 0.000 1.198 46 D HN 0.382 nan 8.370 nan 0.000 0.514 47 P HA -0.100 nan 4.420 nan 0.000 0.222 47 P C 0.659 177.919 177.300 -0.067 0.000 1.147 47 P CA 0.914 63.891 63.100 -0.205 0.000 0.790 47 P CB 0.604 32.265 31.700 -0.065 0.000 0.780 48 E N -0.144 120.035 120.200 -0.035 0.000 2.250 48 E HA -0.037 4.313 4.350 0.000 0.000 0.192 48 E C 0.384 176.971 176.600 -0.022 0.000 0.986 48 E CA -0.007 56.382 56.400 -0.018 0.000 0.849 48 E CB -0.206 29.486 29.700 -0.013 0.000 0.797 48 E HN 0.219 nan 8.360 nan 0.000 0.482 49 E N -0.216 119.983 120.200 -0.002 0.000 3.286 49 E HA -0.292 4.058 4.350 0.000 0.000 0.292 49 E C 0.976 177.567 176.600 -0.015 0.000 0.928 49 E CA 0.924 57.329 56.400 0.008 0.000 0.982 49 E CB -1.132 28.564 29.700 -0.008 0.000 1.500 49 E HN 0.384 nan 8.360 nan 0.000 0.441 50 K N -0.277 120.076 120.400 -0.079 0.000 2.288 50 K HA -0.102 4.218 4.320 0.000 0.000 0.201 50 K C 0.300 176.723 176.600 -0.295 0.000 1.048 50 K CA 1.049 57.198 56.287 -0.231 0.000 0.956 50 K CB -0.082 32.193 32.500 -0.376 0.000 0.746 50 K HN 0.160 nan 8.250 nan 0.000 0.461 51 Y N 3.897 124.183 120.300 -0.024 0.000 2.504 51 Y HA 0.120 4.670 4.550 0.000 0.000 0.351 51 Y C 0.608 176.496 175.900 -0.021 0.000 0.988 51 Y CA -1.026 57.061 58.100 -0.021 0.000 1.239 51 Y CB 0.609 39.056 38.460 -0.021 0.000 1.128 51 Y HN 0.017 nan 8.280 nan 0.000 0.525 52 K N 2.376 122.824 120.400 0.081 0.000 2.488 52 K HA 0.364 4.684 4.320 0.000 0.000 0.255 52 K C -0.408 176.221 176.600 0.048 0.000 1.036 52 K CA -0.883 55.432 56.287 0.047 0.000 0.990 52 K CB 0.670 33.179 32.500 0.015 0.000 1.304 52 K HN 0.544 nan 8.250 nan 0.000 0.505 53 L N 0.254 121.492 121.223 0.026 0.000 2.485 53 L HA 0.206 4.546 4.340 0.000 0.000 0.275 53 L C 1.092 177.971 176.870 0.015 0.000 1.207 53 L CA 2.191 57.040 54.840 0.016 0.000 0.855 53 L CB -0.166 41.900 42.059 0.012 0.000 1.114 53 L HN 1.019 nan 8.230 nan 0.000 0.485 54 G N 2.339 111.142 108.800 0.005 0.000 2.184 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 54 G C 0.042 174.951 174.900 0.014 0.000 0.975 54 G CA 0.321 45.425 45.100 0.006 0.000 0.642 54 G HN 0.725 nan 8.290 nan 0.000 0.536 55 D N 0.804 121.222 120.400 0.029 0.000 2.338 55 D HA 0.424 5.064 4.640 0.000 0.000 0.255 55 D C 0.763 177.083 176.300 0.033 0.000 1.237 55 D CA -0.135 53.896 54.000 0.051 0.000 0.883 55 D CB 1.420 42.287 40.800 0.112 0.000 1.087 55 D HN 0.177 nan 8.370 nan 0.000 0.485 56 V N 3.982 123.910 119.914 0.022 0.000 2.450 56 V HA 0.156 4.276 4.120 0.000 0.000 0.281 56 V C 0.749 176.847 176.094 0.006 0.000 1.019 56 V CA -0.082 62.220 62.300 0.004 0.000 1.062 56 V CB 0.063 31.888 31.823 0.004 0.000 0.979 56 V HN 0.360 nan 8.190 nan 0.000 0.477 57 V N 2.294 122.189 119.914 -0.032 0.000 3.155 57 V HA 0.734 4.854 4.120 0.000 0.000 0.313 57 V C -0.541 175.500 176.094 -0.089 0.000 1.162 57 V CA -1.077 61.184 62.300 -0.066 0.000 1.048 57 V CB 2.307 34.028 31.823 -0.171 0.000 1.092 57 V HN 0.709 nan 8.190 nan 0.000 0.447 58 E N 0.571 120.711 120.200 -0.100 0.000 2.195 58 E HA 0.733 5.083 4.350 0.000 0.000 0.271 58 E C -1.557 174.978 176.600 -0.108 0.000 0.923 58 E CA -0.632 55.716 56.400 -0.087 0.000 0.790 58 E CB 2.268 31.940 29.700 -0.048 0.000 1.155 58 E HN 0.594 nan 8.360 nan 0.000 0.402 59 I N 2.038 122.553 120.570 -0.093 0.000 2.892 59 I HA 0.506 4.676 4.170 0.000 0.000 0.306 59 I C -0.629 175.525 176.117 0.061 0.000 1.078 59 I CA -0.744 60.528 61.300 -0.046 0.000 1.032 59 I CB 1.855 39.772 38.000 -0.139 0.000 1.229 59 I HN 0.465 nan 8.210 nan 0.000 0.435 60 I N 2.077 122.760 120.570 0.188 0.000 2.619 60 I HA 0.339 4.509 4.170 0.000 0.000 0.292 60 I C -0.356 175.795 176.117 0.057 0.000 1.100 60 I CA -0.573 60.812 61.300 0.142 0.000 1.043 60 I CB 1.738 39.757 38.000 0.032 0.000 1.239 60 I HN 0.732 nan 8.210 nan 0.000 0.420 61 E N 5.298 125.416 120.200 -0.138 0.000 2.493 61 E HA 0.137 4.487 4.350 0.000 0.000 0.255 61 E C -1.164 175.190 176.600 -0.409 0.000 0.999 61 E CA 0.465 56.482 56.400 -0.638 0.000 0.934 61 E CB 0.561 30.062 29.700 -0.331 0.000 0.940 61 E HN 0.615 nan 8.360 nan 0.000 0.473 62 S N 3.576 118.985 115.700 -0.485 0.000 2.720 62 S HA 0.354 4.824 4.470 0.000 0.000 0.287 62 S C -0.715 173.763 174.600 -0.203 0.000 1.168 62 S CA -0.952 57.104 58.200 -0.241 0.000 0.832 62 S CB 1.337 64.451 63.200 -0.142 0.000 1.166 62 S HN 0.632 nan 8.310 nan 0.000 0.493 63 R N 1.370 121.791 120.500 -0.130 0.000 2.638 63 R HA 0.074 4.414 4.340 0.000 0.000 0.268 63 R C -2.646 173.591 176.300 -0.104 0.000 1.006 63 R CA -0.746 55.291 56.100 -0.106 0.000 1.088 63 R CB -0.303 29.945 30.300 -0.085 0.000 0.950 63 R HN 0.206 nan 8.270 nan 0.000 0.419 64 P HA -0.044 nan 4.420 nan 0.000 0.261 64 P C 0.216 177.479 177.300 -0.062 0.000 1.203 64 P CA 0.090 63.154 63.100 -0.059 0.000 0.767 64 P CB 0.365 32.040 31.700 -0.043 0.000 0.785 65 I N 1.009 121.546 120.570 -0.054 0.000 2.628 65 I HA 0.029 4.199 4.170 0.000 0.000 0.255 65 I C 1.260 177.357 176.117 -0.034 0.000 1.119 65 I CA 1.156 62.406 61.300 -0.083 0.000 1.448 65 I CB -0.883 37.052 38.000 -0.108 0.000 1.133 65 I HN 0.360 nan 8.210 nan 0.000 0.438 66 S N -0.406 115.296 115.700 0.003 0.000 2.776 66 S HA 0.339 4.809 4.470 0.000 0.000 0.292 66 S C 0.681 175.295 174.600 0.023 0.000 1.187 66 S CA -0.644 57.566 58.200 0.017 0.000 0.834 66 S CB 2.592 65.813 63.200 0.035 0.000 1.199 66 S HN 0.069 nan 8.310 nan 0.000 0.514 67 K N 0.713 121.127 120.400 0.023 0.000 2.000 67 K HA -0.113 4.207 4.320 0.000 0.000 0.218 67 K C 1.166 177.784 176.600 0.031 0.000 1.053 67 K CA 1.602 57.902 56.287 0.021 0.000 0.946 67 K CB -0.207 32.304 32.500 0.019 0.000 0.723 67 K HN 0.594 nan 8.250 nan 0.000 0.446 68 R N 0.650 121.173 120.500 0.038 0.000 3.463 68 R HA 0.121 4.461 4.340 0.000 0.000 0.303 68 R C -1.313 175.033 176.300 0.077 0.000 1.370 68 R CA -0.153 55.975 56.100 0.047 0.000 1.524 68 R CB 0.104 30.421 30.300 0.028 0.000 1.389 68 R HN 0.056 nan 8.270 nan 0.000 0.640 69 K N 1.565 122.027 120.400 0.103 0.000 2.618 69 K HA 0.167 4.487 4.320 0.000 0.000 0.322 69 K C -1.200 175.487 176.600 0.146 0.000 1.267 69 K CA -0.574 55.803 56.287 0.150 0.000 1.083 69 K CB 0.753 33.324 32.500 0.118 0.000 1.386 69 K HN 0.132 nan 8.250 nan 0.000 0.509 70 R N 2.964 123.604 120.500 0.232 0.000 2.834 70 R HA 0.394 4.734 4.340 0.000 0.000 0.362 70 R C -1.477 174.730 176.300 -0.155 0.000 1.147 70 R CA -0.096 56.026 56.100 0.036 0.000 1.125 70 R CB 0.167 30.441 30.300 -0.045 0.000 1.361 70 R HN 0.326 nan 8.270 nan 0.000 0.598 71 F N -1.143 118.835 119.950 0.046 0.000 2.645 71 F HA 0.580 5.107 4.527 0.000 0.000 0.310 71 F C 0.129 175.950 175.800 0.034 0.000 1.102 71 F CA -0.918 57.096 58.000 0.023 0.000 0.952 71 F CB 1.898 40.906 39.000 0.014 0.000 1.326 71 F HN -0.250 nan 8.300 nan 0.000 0.456 72 R N 0.521 121.142 120.500 0.201 0.000 2.837 72 R HA 0.753 5.093 4.340 0.000 0.000 0.271 72 R C -1.579 174.749 176.300 0.046 0.000 0.993 72 R CA -1.210 54.968 56.100 0.130 0.000 0.931 72 R CB 2.400 32.764 30.300 0.106 0.000 1.206 72 R HN 0.331 nan 8.270 nan 0.000 0.474 73 V N 2.615 122.504 119.914 -0.042 0.000 2.924 73 V HA 0.044 4.164 4.120 0.000 0.000 0.305 73 V C 0.872 176.889 176.094 -0.128 0.000 1.073 73 V CA -0.148 62.026 62.300 -0.212 0.000 1.098 73 V CB 1.059 32.560 31.823 -0.537 0.000 1.000 73 V HN 0.629 nan 8.190 nan 0.000 0.484 74 L N 2.507 123.640 121.223 -0.149 0.000 2.541 74 L HA 0.442 4.782 4.340 0.000 0.000 0.187 74 L C 0.621 177.505 176.870 0.024 0.000 1.098 74 L CA 1.027 55.844 54.840 -0.038 0.000 0.846 74 L CB 0.510 42.553 42.059 -0.026 0.000 1.151 74 L HN 1.006 nan 8.230 nan 0.000 0.492 75 R N -0.698 119.807 120.500 0.008 0.000 2.728 75 R HA 0.331 4.671 4.340 0.000 0.000 0.259 75 R C -1.390 175.015 176.300 0.175 0.000 1.057 75 R CA -0.806 55.393 56.100 0.165 0.000 0.908 75 R CB 0.817 31.181 30.300 0.107 0.000 1.259 75 R HN -0.043 nan 8.270 nan 0.000 0.472 76 L N 1.699 123.125 121.223 0.337 0.000 2.473 76 L HA 0.220 4.560 4.340 0.000 0.000 0.268 76 L C -0.021 176.909 176.870 0.101 0.000 1.215 76 L CA 0.486 55.465 54.840 0.232 0.000 0.823 76 L CB 1.458 43.636 42.059 0.197 0.000 1.099 76 L HN 0.704 nan 8.230 nan 0.000 0.483 77 V N 0.688 120.643 119.914 0.068 0.000 3.250 77 V HA 0.288 4.408 4.120 0.000 0.000 0.240 77 V C -0.322 175.790 176.094 0.030 0.000 1.275 77 V CA 0.671 62.994 62.300 0.038 0.000 1.206 77 V CB -0.030 31.805 31.823 0.021 0.000 0.976 77 V HN 0.935 nan 8.190 nan 0.000 0.467 78 E N -1.261 118.959 120.200 0.033 0.000 2.388 78 E HA 0.357 4.707 4.350 0.000 0.000 0.282 78 E C -0.024 176.592 176.600 0.026 0.000 1.026 78 E CA 0.223 56.637 56.400 0.024 0.000 0.820 78 E CB 1.565 31.275 29.700 0.016 0.000 1.226 78 E HN -0.164 nan 8.360 nan 0.000 0.432 79 S N 2.043 117.754 115.700 0.019 0.000 2.303 79 S HA 0.142 4.612 4.470 0.000 0.000 0.207 79 S C 1.124 175.733 174.600 0.014 0.000 1.025 79 S CA 0.882 59.092 58.200 0.017 0.000 0.953 79 S CB -0.716 62.489 63.200 0.008 0.000 0.932 79 S HN 0.695 nan 8.310 nan 0.000 0.472 80 G N 1.675 110.481 108.800 0.010 0.000 2.327 80 G HA2 0.313 4.273 3.960 0.000 0.000 0.278 80 G HA3 0.313 4.273 3.960 0.000 0.000 0.278 80 G C 0.112 175.018 174.900 0.009 0.000 1.145 80 G CA -0.215 44.890 45.100 0.009 0.000 1.097 80 G HN 0.444 nan 8.290 nan 0.000 0.430 81 R N 2.887 123.393 120.500 0.010 0.000 2.490 81 R HA 0.038 4.378 4.340 0.000 0.000 0.410 81 R C 1.087 177.394 176.300 0.011 0.000 0.876 81 R CA -0.496 55.610 56.100 0.010 0.000 1.061 81 R CB 0.092 30.397 30.300 0.009 0.000 1.553 81 R HN 0.492 nan 8.270 nan 0.000 0.593 82 M N 0.923 120.530 119.600 0.012 0.000 2.296 82 M HA -0.107 4.373 4.480 0.000 0.000 0.265 82 M C 1.610 177.921 176.300 0.018 0.000 1.064 82 M CA 1.449 56.758 55.300 0.015 0.000 1.109 82 M CB -0.767 31.842 32.600 0.014 0.000 1.396 82 M HN 0.152 nan 8.290 nan 0.000 0.430 83 D N 0.487 120.896 120.400 0.015 0.000 2.149 83 D HA -0.196 4.444 4.640 0.000 0.000 0.198 83 D C 2.006 178.318 176.300 0.021 0.000 0.990 83 D CA 1.237 55.245 54.000 0.015 0.000 0.839 83 D CB -0.735 40.072 40.800 0.011 0.000 0.948 83 D HN 0.375 nan 8.370 nan 0.000 0.460 84 L N 0.431 121.667 121.223 0.022 0.000 2.131 84 L HA -0.078 4.262 4.340 0.000 0.000 0.206 84 L C 2.836 179.736 176.870 0.050 0.000 1.087 84 L CA 0.406 55.264 54.840 0.029 0.000 0.767 84 L CB -0.276 41.794 42.059 0.019 0.000 0.917 84 L HN -0.080 nan 8.230 nan 0.000 0.441 85 V N -0.219 119.721 119.914 0.044 0.000 2.594 85 V HA -0.214 3.906 4.120 0.000 0.000 0.253 85 V C 2.524 178.683 176.094 0.108 0.000 1.069 85 V CA 1.388 63.731 62.300 0.071 0.000 1.082 85 V CB -0.519 31.330 31.823 0.043 0.000 0.680 85 V HN 0.424 nan 8.190 nan 0.000 0.469 86 E N 0.357 120.594 120.200 0.062 0.000 2.023 86 E HA -0.204 4.146 4.350 0.000 0.000 0.196 86 E C 2.278 178.900 176.600 0.036 0.000 1.003 86 E CA 1.064 57.489 56.400 0.041 0.000 0.809 86 E CB -0.379 29.332 29.700 0.019 0.000 0.755 86 E HN 0.475 nan 8.360 nan 0.000 0.449 87 K N 0.461 120.886 120.400 0.041 0.000 2.113 87 K HA -0.199 4.121 4.320 0.000 0.000 0.208 87 K C 2.160 178.779 176.600 0.031 0.000 1.047 87 K CA 1.130 57.432 56.287 0.026 0.000 0.928 87 K CB -0.710 31.812 32.500 0.036 0.000 0.716 87 K HN 0.292 nan 8.250 nan 0.000 0.446 88 Y N 1.420 121.698 120.300 -0.037 0.000 2.153 88 Y HA -0.079 4.471 4.550 0.000 0.000 0.289 88 Y C 2.099 177.960 175.900 -0.066 0.000 1.127 88 Y CA 1.200 59.273 58.100 -0.044 0.000 1.131 88 Y CB -0.302 38.145 38.460 -0.022 0.000 0.995 88 Y HN -0.119 nan 8.280 nan 0.000 0.505 89 L N -0.223 120.993 121.223 -0.012 0.000 2.083 89 L HA -0.224 4.116 4.340 0.000 0.000 0.209 89 L C 2.226 178.993 176.870 -0.173 0.000 1.083 89 L CA 0.667 55.447 54.840 -0.101 0.000 0.752 89 L CB -0.585 41.497 42.059 0.039 0.000 0.899 89 L HN 0.302 nan 8.230 nan 0.000 0.433 90 I N -0.125 120.365 120.570 -0.133 0.000 2.252 90 I HA -0.247 3.923 4.170 0.000 0.000 0.245 90 I C 2.672 178.650 176.117 -0.232 0.000 1.102 90 I CA 1.350 62.567 61.300 -0.138 0.000 1.385 90 I CB -1.088 36.859 38.000 -0.088 0.000 1.064 90 I HN 0.303 nan 8.210 nan 0.000 0.414 91 R N 0.539 120.854 120.500 -0.308 0.000 2.091 91 R HA -0.159 4.181 4.340 0.000 0.000 0.238 91 R C 2.492 178.342 176.300 -0.750 0.000 1.136 91 R CA 1.241 57.058 56.100 -0.472 0.000 0.959 91 R CB 0.019 30.058 30.300 -0.435 0.000 0.856 91 R HN 0.214 nan 8.270 nan 0.000 0.437 92 R N 0.541 120.658 120.500 -0.638 0.000 2.073 92 R HA -0.146 4.194 4.340 0.000 0.000 0.234 92 R C 2.206 178.327 176.300 -0.298 0.000 1.134 92 R CA 1.571 57.366 56.100 -0.509 0.000 0.952 92 R CB -0.719 29.363 30.300 -0.362 0.000 0.850 92 R HN 0.488 nan 8.270 nan 0.000 0.433 93 Q N 0.400 120.067 119.800 -0.221 0.000 2.135 93 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 93 Q C 1.686 177.626 176.000 -0.099 0.000 0.981 93 Q CA 1.328 57.060 55.803 -0.118 0.000 0.856 93 Q CB -0.157 28.525 28.738 -0.093 0.000 0.902 93 Q HN 0.327 nan 8.270 nan 0.000 0.425 94 N N -0.045 118.555 118.700 -0.167 0.000 2.188 94 N HA -0.141 4.599 4.740 0.000 0.000 0.184 94 N C 1.402 176.928 175.510 0.027 0.000 1.018 94 N CA 1.140 54.132 53.050 -0.097 0.000 0.858 94 N CB -0.373 38.029 38.487 -0.141 0.000 0.989 94 N HN 0.440 nan 8.380 nan 0.000 0.426 95 Y N 1.053 121.323 120.300 -0.050 0.000 2.207 95 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 95 Y C 2.611 178.492 175.900 -0.032 0.000 1.156 95 Y CA 0.551 58.626 58.100 -0.042 0.000 1.182 95 Y CB 0.008 38.437 38.460 -0.051 0.000 0.979 95 Y HN 0.145 nan 8.280 nan 0.000 0.521 96 Q N 1.036 120.911 119.800 0.125 0.000 2.234 96 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 96 Q C 1.212 177.239 176.000 0.044 0.000 0.980 96 Q CA 1.670 57.511 55.803 0.063 0.000 0.869 96 Q CB -0.183 28.573 28.738 0.032 0.000 0.912 96 Q HN 0.417 nan 8.270 nan 0.000 0.436 97 S N -0.824 114.903 115.700 0.045 0.000 2.519 97 S HA 0.339 4.809 4.470 0.000 0.000 0.245 97 S C 0.989 175.611 174.600 0.035 0.000 1.152 97 S CA -0.501 57.717 58.200 0.029 0.000 1.175 97 S CB 0.132 63.341 63.200 0.015 0.000 0.829 97 S HN 0.341 nan 8.310 nan 0.000 0.472 98 L N 0.133 121.381 121.223 0.042 0.000 2.885 98 L HA 0.212 4.553 4.340 0.000 0.000 0.251 98 L C 1.377 178.255 176.870 0.013 0.000 1.071 98 L CA 0.177 55.037 54.840 0.033 0.000 0.956 98 L CB -0.247 41.843 42.059 0.052 0.000 1.483 98 L HN 0.445 nan 8.230 nan 0.000 0.525 99 S N 0.292 115.998 115.700 0.010 0.000 2.549 99 S HA 0.354 4.824 4.470 0.000 0.000 0.260 99 S C 0.124 174.725 174.600 0.001 0.000 1.217 99 S CA -0.515 57.684 58.200 -0.001 0.000 1.001 99 S CB 0.680 63.877 63.200 -0.004 0.000 1.059 99 S HN -0.023 nan 8.310 nan 0.000 0.537 100 K N 0.000 120.399 120.400 -0.001 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 100 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543