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 3ohy_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 -0.018 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 K N 1.424 121.809 120.400 -0.025 0.000 2.163 3 K HA 0.053 4.374 4.320 0.001 0.000 0.267 3 K C 0.437 177.022 176.600 -0.024 0.000 1.098 3 K CA -0.195 56.069 56.287 -0.039 0.000 1.062 3 K CB 0.109 32.581 32.500 -0.047 0.000 1.033 3 K HN 0.275 nan 8.250 nan 0.000 0.396 4 K N 2.266 122.657 120.400 -0.015 0.000 2.476 4 K HA -0.108 4.212 4.320 0.001 0.000 0.273 4 K C -0.641 175.988 176.600 0.047 0.000 1.056 4 K CA 0.428 56.727 56.287 0.021 0.000 1.150 4 K CB 0.162 32.692 32.500 0.050 0.000 0.838 4 K HN 0.203 nan 8.250 nan 0.000 0.486 5 V N 6.496 126.427 119.914 0.029 0.000 2.667 5 V HA 0.533 4.653 4.120 0.001 0.000 0.308 5 V C -0.037 176.047 176.094 -0.017 0.000 1.048 5 V CA -0.883 61.430 62.300 0.022 0.000 0.928 5 V CB 1.431 33.257 31.823 0.005 0.000 1.004 5 V HN 0.676 nan 8.190 nan 0.000 0.444 6 L N 2.599 123.782 121.223 -0.066 0.000 2.350 6 L HA 0.708 5.048 4.340 0.001 0.000 0.260 6 L C -0.662 176.128 176.870 -0.132 0.000 1.015 6 L CA -0.516 54.232 54.840 -0.152 0.000 0.821 6 L CB 2.916 44.751 42.059 -0.374 0.000 1.370 6 L HN 0.552 nan 8.230 nan 0.000 0.416 7 T N 0.509 114.994 114.554 -0.114 0.000 2.879 7 T HA 0.768 5.118 4.350 0.001 0.000 0.290 7 T C -0.212 174.441 174.700 -0.078 0.000 0.993 7 T CA -0.619 61.433 62.100 -0.080 0.000 0.975 7 T CB 2.023 70.866 68.868 -0.042 0.000 0.981 7 T HN 0.905 nan 8.240 nan 0.000 0.439 8 G N 0.823 109.578 108.800 -0.075 0.000 2.495 8 G HA2 0.551 4.512 3.960 0.001 0.000 0.294 8 G HA3 0.551 4.512 3.960 0.001 0.000 0.294 8 G C -1.824 173.044 174.900 -0.054 0.000 1.397 8 G CA -0.574 44.488 45.100 -0.063 0.000 0.790 8 G HN 0.671 nan 8.290 nan 0.000 0.486 9 V N 0.445 120.328 119.914 -0.051 0.000 2.427 9 V HA 0.406 4.527 4.120 0.001 0.000 0.286 9 V C 0.468 176.526 176.094 -0.060 0.000 1.034 9 V CA -0.667 61.608 62.300 -0.040 0.000 0.893 9 V CB 1.518 33.322 31.823 -0.032 0.000 0.982 9 V HN 0.569 nan 8.190 nan 0.000 0.452 10 V N 6.404 126.298 119.914 -0.033 0.000 2.421 10 V HA 0.028 4.148 4.120 0.001 0.000 0.271 10 V C 0.997 177.067 176.094 -0.040 0.000 1.031 10 V CA 0.699 62.980 62.300 -0.032 0.000 1.032 10 V CB 1.275 33.105 31.823 0.013 0.000 1.009 10 V HN 0.853 nan 8.190 nan 0.000 0.477 11 V N 2.092 121.952 119.914 -0.090 0.000 3.578 11 V HA 0.460 4.581 4.120 0.001 0.000 0.290 11 V C 0.528 176.612 176.094 -0.017 0.000 1.376 11 V CA 0.482 62.723 62.300 -0.098 0.000 1.083 11 V CB 0.626 32.226 31.823 -0.371 0.000 0.911 11 V HN 0.691 nan 8.190 nan 0.000 0.433 12 S N 1.603 117.298 115.700 -0.009 0.000 2.592 12 S HA 0.374 4.845 4.470 0.001 0.000 0.275 12 S C -0.496 174.123 174.600 0.032 0.000 1.169 12 S CA 0.097 58.314 58.200 0.029 0.000 0.958 12 S CB 1.665 64.887 63.200 0.037 0.000 1.095 12 S HN 0.663 nan 8.310 nan 0.000 0.471 13 D N 3.238 123.663 120.400 0.042 0.000 2.462 13 D HA 0.154 4.795 4.640 0.001 0.000 0.221 13 D C 0.241 176.568 176.300 0.045 0.000 1.173 13 D CA -0.380 53.648 54.000 0.047 0.000 0.831 13 D CB 0.217 41.046 40.800 0.049 0.000 1.001 13 D HN 0.436 nan 8.370 nan 0.000 0.499 14 K N 0.357 120.783 120.400 0.043 0.000 2.596 14 K HA 0.282 4.602 4.320 0.001 0.000 0.211 14 K C 0.176 176.799 176.600 0.039 0.000 1.046 14 K CA -0.033 56.278 56.287 0.040 0.000 1.202 14 K CB 0.381 32.905 32.500 0.041 0.000 0.925 14 K HN 0.159 nan 8.250 nan 0.000 0.486 15 M N 0.160 119.785 119.600 0.042 0.000 2.716 15 M HA 0.215 4.695 4.480 0.001 0.000 0.307 15 M C -0.643 175.687 176.300 0.049 0.000 1.223 15 M CA -0.704 54.622 55.300 0.042 0.000 0.871 15 M CB 2.317 34.943 32.600 0.043 0.000 1.739 15 M HN -0.073 nan 8.290 nan 0.000 0.475 16 Q N 1.845 121.673 119.800 0.047 0.000 2.344 16 Q HA 0.185 4.526 4.340 0.001 0.000 0.253 16 Q C -0.740 175.306 176.000 0.077 0.000 1.050 16 Q CA 0.143 55.978 55.803 0.054 0.000 0.912 16 Q CB 0.300 29.065 28.738 0.044 0.000 1.258 16 Q HN 0.487 nan 8.270 nan 0.000 0.443 17 K N 0.479 120.935 120.400 0.093 0.000 3.192 17 K HA -0.139 4.182 4.320 0.001 0.000 0.278 17 K C -0.940 175.768 176.600 0.179 0.000 1.164 17 K CA 0.684 57.054 56.287 0.140 0.000 0.816 17 K CB -1.685 30.930 32.500 0.191 0.000 1.256 17 K HN 0.626 nan 8.250 nan 0.000 0.497 18 T N -0.642 113.984 114.554 0.120 0.000 2.932 18 T HA 0.578 4.928 4.350 0.001 0.000 0.318 18 T C -0.676 174.065 174.700 0.068 0.000 1.265 18 T CA -0.489 61.675 62.100 0.106 0.000 1.036 18 T CB 2.551 71.469 68.868 0.083 0.000 1.209 18 T HN 0.262 nan 8.240 nan 0.000 0.484 19 V N -1.012 118.930 119.914 0.046 0.000 2.876 19 V HA 0.828 4.948 4.120 0.001 0.000 0.312 19 V C -0.405 175.690 176.094 0.001 0.000 1.085 19 V CA -0.793 61.520 62.300 0.022 0.000 0.945 19 V CB 1.952 33.783 31.823 0.013 0.000 1.017 19 V HN 0.855 nan 8.190 nan 0.000 0.428 20 T N 3.737 118.284 114.554 -0.013 0.000 2.723 20 T HA 0.488 4.839 4.350 0.001 0.000 0.297 20 T C -0.110 174.547 174.700 -0.072 0.000 0.925 20 T CA -0.050 62.026 62.100 -0.039 0.000 1.030 20 T CB 0.741 69.576 68.868 -0.056 0.000 0.905 20 T HN 0.720 nan 8.240 nan 0.000 0.502 21 V N 5.893 125.769 119.914 -0.063 0.000 2.318 21 V HA 0.257 4.377 4.120 0.001 0.000 0.271 21 V C 0.161 176.212 176.094 -0.073 0.000 1.030 21 V CA -0.996 61.254 62.300 -0.083 0.000 0.844 21 V CB 0.892 32.654 31.823 -0.103 0.000 1.015 21 V HN 0.632 nan 8.190 nan 0.000 0.460 22 L N 7.400 128.548 121.223 -0.125 0.000 2.455 22 L HA 0.373 4.713 4.340 0.001 0.000 0.272 22 L C -0.141 176.699 176.870 -0.049 0.000 1.174 22 L CA 0.608 55.376 54.840 -0.119 0.000 0.869 22 L CB 1.101 43.030 42.059 -0.218 0.000 1.130 22 L HN 0.422 nan 8.230 nan 0.000 0.474 23 V N 5.769 125.688 119.914 0.009 0.000 2.409 23 V HA 0.377 4.497 4.120 0.001 0.000 0.290 23 V C -0.021 176.096 176.094 0.038 0.000 1.017 23 V CA -0.810 61.497 62.300 0.011 0.000 0.841 23 V CB 1.328 33.154 31.823 0.006 0.000 1.003 23 V HN 0.819 nan 8.190 nan 0.000 0.426 24 E N 4.409 124.623 120.200 0.024 0.000 2.349 24 E HA 0.737 5.087 4.350 0.001 0.000 0.262 24 E C -0.136 176.496 176.600 0.054 0.000 1.088 24 E CA -0.673 55.753 56.400 0.044 0.000 0.899 24 E CB 1.128 30.849 29.700 0.035 0.000 1.044 24 E HN 0.763 nan 8.360 nan 0.000 0.420 25 R N -0.076 120.473 120.500 0.083 0.000 2.709 25 R HA 0.278 4.619 4.340 0.001 0.000 0.270 25 R C -1.671 174.726 176.300 0.163 0.000 1.038 25 R CA -0.917 55.247 56.100 0.107 0.000 0.872 25 R CB 0.992 31.357 30.300 0.108 0.000 1.259 25 R HN 0.571 nan 8.270 nan 0.000 0.473 26 Q N 1.437 121.347 119.800 0.184 0.000 2.495 26 Q HA 0.775 5.115 4.340 0.001 0.000 0.287 26 Q C -1.169 175.023 176.000 0.321 0.000 1.078 26 Q CA -1.134 54.782 55.803 0.188 0.000 0.793 26 Q CB 2.769 31.541 28.738 0.057 0.000 1.459 26 Q HN 0.668 nan 8.270 nan 0.000 0.422 27 F N -3.744 116.222 119.950 0.027 0.000 2.744 27 F HA 0.599 5.127 4.527 0.001 0.000 0.311 27 F C -3.221 172.604 175.800 0.042 0.000 1.144 27 F CA -2.488 55.527 58.000 0.026 0.000 0.938 27 F CB 0.727 39.734 39.000 0.013 0.000 1.292 27 F HN 0.241 nan 8.300 nan 0.000 0.444 28 P HA 0.064 nan 4.420 nan 0.000 0.271 28 P C -0.666 176.720 177.300 0.142 0.000 1.233 28 P CA 0.327 63.468 63.100 0.067 0.000 0.764 28 P CB 0.196 31.962 31.700 0.110 0.000 0.825 29 H N 7.609 126.635 119.070 -0.072 0.000 3.107 29 H HA -0.007 4.550 4.556 0.001 0.000 0.301 29 H C -1.154 174.206 175.328 0.054 0.000 0.981 29 H CA -1.349 54.701 56.048 0.003 0.000 1.443 29 H CB 0.402 30.153 29.762 -0.019 0.000 1.479 29 H HN 0.313 nan 8.280 nan 0.000 0.564 30 P HA -0.175 nan 4.420 nan 0.000 0.227 30 P C 1.019 178.383 177.300 0.105 0.000 1.145 30 P CA 0.793 63.943 63.100 0.082 0.000 0.769 30 P CB 0.375 32.057 31.700 -0.030 0.000 0.769 31 L N -3.892 117.493 121.223 0.270 0.000 3.066 31 L HA 0.269 4.609 4.340 0.001 0.000 0.272 31 L C 1.471 178.273 176.870 -0.113 0.000 1.101 31 L CA 0.638 55.429 54.840 -0.082 0.000 1.022 31 L CB -0.170 41.638 42.059 -0.418 0.000 1.600 31 L HN -0.234 nan 8.230 nan 0.000 0.559 32 Y N -0.670 119.564 120.300 -0.110 0.000 2.531 32 Y HA 0.480 5.030 4.550 0.001 0.000 0.249 32 Y C 1.782 177.588 175.900 -0.156 0.000 1.168 32 Y CA -0.128 57.785 58.100 -0.312 0.000 1.226 32 Y CB 0.701 38.759 38.460 -0.670 0.000 1.177 32 Y HN 0.273 nan 8.280 nan 0.000 0.527 33 G N 1.596 110.464 108.800 0.114 0.000 5.306 33 G HA2 -0.441 3.519 3.960 0.001 0.000 0.318 33 G HA3 -0.441 3.519 3.960 0.001 0.000 0.318 33 G C 0.357 175.296 174.900 0.066 0.000 1.413 33 G CA 0.274 45.428 45.100 0.090 0.000 0.981 33 G HN 0.330 nan 8.290 nan 0.000 0.788 34 K N 1.072 121.488 120.400 0.027 0.000 2.408 34 K HA 0.015 4.335 4.320 0.001 0.000 0.247 34 K C 0.688 177.274 176.600 -0.023 0.000 1.048 34 K CA 0.571 56.857 56.287 -0.002 0.000 1.139 34 K CB -0.156 32.333 32.500 -0.019 0.000 0.732 34 K HN 0.693 nan 8.250 nan 0.000 0.474 35 V N 6.464 126.351 119.914 -0.045 0.000 2.843 35 V HA 0.158 4.278 4.120 0.001 0.000 0.305 35 V C 0.621 176.620 176.094 -0.158 0.000 1.065 35 V CA 0.118 62.355 62.300 -0.105 0.000 1.116 35 V CB 0.366 32.156 31.823 -0.056 0.000 0.968 35 V HN 0.660 nan 8.190 nan 0.000 0.487 36 I N 0.426 120.804 120.570 -0.320 0.000 2.512 36 I HA 0.589 4.760 4.170 0.001 0.000 0.287 36 I C -0.383 175.586 176.117 -0.246 0.000 1.069 36 I CA -0.984 60.144 61.300 -0.286 0.000 1.056 36 I CB 1.632 39.426 38.000 -0.343 0.000 1.229 36 I HN 0.419 nan 8.210 nan 0.000 0.429 37 K N 4.551 124.902 120.400 -0.081 0.000 2.258 37 K HA 0.571 4.892 4.320 0.001 0.000 0.264 37 K C -0.461 176.170 176.600 0.051 0.000 1.007 37 K CA -0.488 55.802 56.287 0.005 0.000 0.941 37 K CB 1.121 33.632 32.500 0.019 0.000 0.966 37 K HN 0.609 nan 8.250 nan 0.000 0.480 38 R N 0.510 121.079 120.500 0.114 0.000 2.633 38 R HA 0.121 4.462 4.340 0.001 0.000 0.255 38 R C -1.634 174.741 176.300 0.125 0.000 1.106 38 R CA -0.200 55.985 56.100 0.142 0.000 0.959 38 R CB 1.284 31.731 30.300 0.245 0.000 1.259 38 R HN 0.840 nan 8.270 nan 0.000 0.453 39 S N 2.433 118.191 115.700 0.097 0.000 2.671 39 S HA 0.719 5.190 4.470 0.001 0.000 0.299 39 S C -1.166 173.469 174.600 0.058 0.000 1.116 39 S CA -1.007 57.240 58.200 0.079 0.000 0.912 39 S CB 2.360 65.601 63.200 0.068 0.000 1.130 39 S HN 0.565 nan 8.310 nan 0.000 0.501 40 K N 0.166 120.597 120.400 0.052 0.000 2.502 40 K HA 0.404 4.725 4.320 0.001 0.000 0.257 40 K C -1.720 174.856 176.600 -0.041 0.000 0.938 40 K CA -0.639 55.630 56.287 -0.029 0.000 0.819 40 K CB 1.628 34.069 32.500 -0.098 0.000 1.333 40 K HN 0.705 nan 8.250 nan 0.000 0.434 41 K N 2.810 123.123 120.400 -0.145 0.000 2.183 41 K HA 0.293 4.614 4.320 0.001 0.000 0.274 41 K C -1.235 175.211 176.600 -0.257 0.000 1.009 41 K CA -0.637 55.579 56.287 -0.119 0.000 0.888 41 K CB 0.913 33.347 32.500 -0.110 0.000 1.078 41 K HN 0.340 nan 8.250 nan 0.000 0.459 42 Y N 1.523 121.708 120.300 -0.191 0.000 2.429 42 Y HA 0.330 4.881 4.550 0.001 0.000 0.342 42 Y C 0.032 175.850 175.900 -0.137 0.000 1.004 42 Y CA -0.985 56.980 58.100 -0.224 0.000 1.075 42 Y CB 1.310 39.469 38.460 -0.501 0.000 1.214 42 Y HN 0.251 nan 8.280 nan 0.000 0.455 43 L N 3.445 124.716 121.223 0.079 0.000 2.276 43 L HA 0.731 5.072 4.340 0.001 0.000 0.286 43 L C -0.151 176.790 176.870 0.120 0.000 1.061 43 L CA -0.731 54.151 54.840 0.070 0.000 0.807 43 L CB 0.937 43.027 42.059 0.050 0.000 1.177 43 L HN 0.760 nan 8.230 nan 0.000 0.429 44 A N 2.388 125.260 122.820 0.085 0.000 2.355 44 A HA 0.457 4.777 4.320 0.001 0.000 0.317 44 A C -0.857 176.804 177.584 0.129 0.000 1.094 44 A CA -0.609 51.491 52.037 0.105 0.000 0.764 44 A CB 0.956 19.965 19.000 0.014 0.000 1.230 44 A HN 0.710 nan 8.150 nan 0.000 0.448 45 H N 1.043 120.129 119.070 0.027 0.000 2.815 45 H HA 0.362 4.919 4.556 0.001 0.000 0.350 45 H C -1.047 174.281 175.328 0.000 0.000 1.080 45 H CA 0.667 56.726 56.048 0.019 0.000 1.433 45 H CB 0.953 30.730 29.762 0.024 0.000 1.432 45 H HN 0.560 nan 8.280 nan 0.000 0.592 46 D N 6.045 126.461 120.400 0.027 0.000 2.621 46 D HA 0.145 4.786 4.640 0.001 0.000 0.274 46 D C -2.433 173.784 176.300 -0.138 0.000 1.215 46 D CA -1.502 52.459 54.000 -0.066 0.000 0.810 46 D CB 0.838 41.693 40.800 0.092 0.000 1.248 46 D HN 0.389 nan 8.370 nan 0.000 0.517 47 P HA 0.098 nan 4.420 nan 0.000 0.263 47 P C 0.037 177.302 177.300 -0.059 0.000 1.386 47 P CA 0.445 63.408 63.100 -0.228 0.000 0.797 47 P CB 0.211 31.712 31.700 -0.333 0.000 1.381 48 E N -1.051 119.138 120.200 -0.018 0.000 2.703 48 E HA 0.046 4.396 4.350 0.001 0.000 0.214 48 E C -0.108 176.505 176.600 0.022 0.000 0.944 48 E CA -0.381 56.022 56.400 0.004 0.000 1.299 48 E CB 0.085 29.782 29.700 -0.005 0.000 1.189 48 E HN 0.081 nan 8.360 nan 0.000 0.597 49 E N 1.631 121.864 120.200 0.055 0.000 2.202 49 E HA -0.285 4.066 4.350 0.001 0.000 0.214 49 E C 0.774 177.398 176.600 0.039 0.000 1.303 49 E CA 0.971 57.414 56.400 0.073 0.000 0.714 49 E CB -0.674 29.059 29.700 0.054 0.000 1.130 49 E HN 0.423 nan 8.360 nan 0.000 0.356 50 K N -1.302 119.103 120.400 0.009 0.000 2.361 50 K HA -0.036 4.284 4.320 0.001 0.000 0.196 50 K C 0.260 176.717 176.600 -0.239 0.000 1.039 50 K CA 0.535 56.730 56.287 -0.154 0.000 1.001 50 K CB 0.143 32.480 32.500 -0.272 0.000 0.795 50 K HN 0.084 nan 8.250 nan 0.000 0.495 51 Y N 3.493 123.789 120.300 -0.007 0.000 2.327 51 Y HA 0.175 4.726 4.550 0.001 0.000 0.336 51 Y C 0.352 176.253 175.900 0.001 0.000 1.035 51 Y CA -0.896 57.201 58.100 -0.004 0.000 1.165 51 Y CB 0.922 39.380 38.460 -0.004 0.000 1.181 51 Y HN -0.030 nan 8.280 nan 0.000 0.494 52 K N 2.573 123.040 120.400 0.112 0.000 2.258 52 K HA 0.469 4.789 4.320 0.001 0.000 0.236 52 K C -1.009 175.632 176.600 0.068 0.000 1.008 52 K CA -1.262 55.067 56.287 0.069 0.000 0.869 52 K CB 1.645 34.163 32.500 0.029 0.000 1.171 52 K HN 0.594 nan 8.250 nan 0.000 0.447 53 L N 1.057 122.310 121.223 0.050 0.000 2.638 53 L HA 0.214 4.554 4.340 0.001 0.000 0.273 53 L C 0.771 177.664 176.870 0.038 0.000 1.147 53 L CA 1.885 56.750 54.840 0.043 0.000 0.941 53 L CB -0.655 41.428 42.059 0.040 0.000 1.251 53 L HN 1.070 nan 8.230 nan 0.000 0.479 54 G N 2.387 111.209 108.800 0.036 0.000 2.425 54 G HA2 -0.169 3.791 3.960 0.001 0.000 0.177 54 G HA3 -0.169 3.791 3.960 0.001 0.000 0.177 54 G C -0.190 174.730 174.900 0.032 0.000 0.999 54 G CA -0.120 44.998 45.100 0.030 0.000 0.723 54 G HN 0.591 nan 8.290 nan 0.000 0.491 55 D N 0.791 121.219 120.400 0.048 0.000 2.341 55 D HA 0.473 5.114 4.640 0.001 0.000 0.245 55 D C 0.531 176.857 176.300 0.043 0.000 1.106 55 D CA -0.015 54.022 54.000 0.062 0.000 0.905 55 D CB 2.169 43.044 40.800 0.125 0.000 1.202 55 D HN 0.109 nan 8.370 nan 0.000 0.426 56 V N 1.544 121.481 119.914 0.039 0.000 2.539 56 V HA 0.505 4.626 4.120 0.001 0.000 0.292 56 V C 0.334 176.448 176.094 0.033 0.000 1.045 56 V CA -0.544 61.768 62.300 0.020 0.000 0.945 56 V CB 1.557 33.388 31.823 0.013 0.000 0.993 56 V HN 0.466 nan 8.190 nan 0.000 0.464 57 V N 1.379 121.293 119.914 0.001 0.000 3.087 57 V HA 0.630 4.751 4.120 0.001 0.000 0.306 57 V C -0.814 175.254 176.094 -0.043 0.000 1.187 57 V CA -1.009 61.288 62.300 -0.006 0.000 0.999 57 V CB 1.957 33.747 31.823 -0.056 0.000 1.049 57 V HN 0.794 nan 8.190 nan 0.000 0.431 58 E N 2.795 122.976 120.200 -0.031 0.000 2.266 58 E HA 0.624 4.975 4.350 0.001 0.000 0.277 58 E C -1.078 175.484 176.600 -0.064 0.000 1.018 58 E CA -0.673 55.701 56.400 -0.043 0.000 0.840 58 E CB 1.787 31.478 29.700 -0.014 0.000 1.082 58 E HN 0.514 nan 8.360 nan 0.000 0.395 59 I N 2.730 123.261 120.570 -0.064 0.000 2.846 59 I HA 0.472 4.642 4.170 0.001 0.000 0.307 59 I C -0.233 175.933 176.117 0.083 0.000 1.053 59 I CA -0.790 60.498 61.300 -0.020 0.000 1.050 59 I CB 1.694 39.633 38.000 -0.102 0.000 1.239 59 I HN 0.552 nan 8.210 nan 0.000 0.439 60 I N 2.538 123.200 120.570 0.154 0.000 2.569 60 I HA 0.215 4.385 4.170 0.001 0.000 0.290 60 I C 0.222 176.304 176.117 -0.058 0.000 1.088 60 I CA -0.613 60.741 61.300 0.090 0.000 1.047 60 I CB 1.799 39.806 38.000 0.011 0.000 1.237 60 I HN 0.678 nan 8.210 nan 0.000 0.421 61 E N 5.144 125.187 120.200 -0.260 0.000 2.918 61 E HA -0.039 4.312 4.350 0.001 0.000 0.232 61 E C -0.982 175.384 176.600 -0.391 0.000 1.073 61 E CA 0.473 56.471 56.400 -0.670 0.000 0.949 61 E CB 0.378 29.862 29.700 -0.361 0.000 0.937 61 E HN 0.507 nan 8.360 nan 0.000 0.536 62 S N 4.147 119.598 115.700 -0.415 0.000 2.648 62 S HA 0.375 4.846 4.470 0.001 0.000 0.305 62 S C -0.331 174.170 174.600 -0.165 0.000 1.094 62 S CA -1.058 57.026 58.200 -0.194 0.000 0.983 62 S CB 1.518 64.662 63.200 -0.093 0.000 1.101 62 S HN 0.582 nan 8.310 nan 0.000 0.514 63 R N 1.468 121.912 120.500 -0.092 0.000 2.570 63 R HA 0.109 4.449 4.340 0.001 0.000 0.277 63 R C -2.828 173.437 176.300 -0.059 0.000 1.039 63 R CA -0.897 55.162 56.100 -0.069 0.000 1.065 63 R CB -0.613 29.662 30.300 -0.042 0.000 0.964 63 R HN 0.234 nan 8.270 nan 0.000 0.428 64 P HA -0.074 nan 4.420 nan 0.000 0.257 64 P C 0.035 177.307 177.300 -0.046 0.000 1.162 64 P CA 0.372 63.446 63.100 -0.043 0.000 0.762 64 P CB 0.193 31.873 31.700 -0.033 0.000 0.753 65 I N 1.458 121.992 120.570 -0.059 0.000 2.867 65 I HA -0.012 4.158 4.170 0.001 0.000 0.265 65 I C 1.338 177.390 176.117 -0.108 0.000 1.162 65 I CA 1.123 62.353 61.300 -0.117 0.000 1.471 65 I CB -0.298 37.571 38.000 -0.218 0.000 1.123 65 I HN 0.422 nan 8.210 nan 0.000 0.440 66 S N -1.475 114.185 115.700 -0.067 0.000 2.815 66 S HA 0.392 4.863 4.470 0.001 0.000 0.296 66 S C -0.527 174.060 174.600 -0.022 0.000 1.224 66 S CA -1.015 57.157 58.200 -0.046 0.000 0.938 66 S CB 1.090 64.260 63.200 -0.051 0.000 1.285 66 S HN -0.001 nan 8.310 nan 0.000 0.549 67 K N 0.147 120.538 120.400 -0.014 0.000 2.230 67 K HA 0.331 4.651 4.320 0.001 0.000 0.253 67 K C 0.683 177.286 176.600 0.005 0.000 1.008 67 K CA 0.353 56.638 56.287 -0.005 0.000 0.910 67 K CB 0.186 32.683 32.500 -0.005 0.000 0.994 67 K HN 0.810 nan 8.250 nan 0.000 0.495 68 R N 0.363 120.871 120.500 0.013 0.000 4.010 68 R HA -0.207 4.133 4.340 0.001 0.000 0.409 68 R C -0.976 175.357 176.300 0.055 0.000 1.120 68 R CA 2.186 58.299 56.100 0.022 0.000 1.244 68 R CB -1.342 28.962 30.300 0.008 0.000 1.799 68 R HN 0.589 nan 8.270 nan 0.000 0.559 69 K N -0.061 120.375 120.400 0.061 0.000 2.646 69 K HA 0.347 4.668 4.320 0.001 0.000 0.210 69 K C -0.821 175.838 176.600 0.097 0.000 1.020 69 K CA -0.661 55.680 56.287 0.091 0.000 1.040 69 K CB 0.659 33.177 32.500 0.030 0.000 1.253 69 K HN 0.041 nan 8.250 nan 0.000 0.532 70 R N 2.194 122.811 120.500 0.196 0.000 2.816 70 R HA 0.327 4.667 4.340 0.001 0.000 0.382 70 R C -1.428 174.775 176.300 -0.163 0.000 1.140 70 R CA -0.086 56.032 56.100 0.030 0.000 1.050 70 R CB 0.239 30.521 30.300 -0.029 0.000 1.396 70 R HN 0.265 nan 8.270 nan 0.000 0.583 71 F N -0.892 119.086 119.950 0.046 0.000 2.604 71 F HA 0.477 5.005 4.527 0.001 0.000 0.316 71 F C 0.145 175.960 175.800 0.026 0.000 1.136 71 F CA -0.863 57.150 58.000 0.023 0.000 0.989 71 F CB 1.825 40.833 39.000 0.015 0.000 1.258 71 F HN -0.235 nan 8.300 nan 0.000 0.451 72 R N 1.367 121.957 120.500 0.150 0.000 2.540 72 R HA 0.689 5.029 4.340 0.001 0.000 0.287 72 R C -1.168 175.143 176.300 0.018 0.000 0.980 72 R CA -1.112 55.044 56.100 0.094 0.000 0.966 72 R CB 2.012 32.347 30.300 0.060 0.000 1.106 72 R HN 0.367 nan 8.270 nan 0.000 0.480 73 V N 5.097 124.952 119.914 -0.098 0.000 2.403 73 V HA -0.075 4.045 4.120 0.001 0.000 0.265 73 V C 1.715 177.719 176.094 -0.150 0.000 1.034 73 V CA 0.195 62.336 62.300 -0.265 0.000 1.036 73 V CB 0.407 31.786 31.823 -0.741 0.000 1.032 73 V HN 0.707 nan 8.190 nan 0.000 0.478 74 L N 5.838 127.018 121.223 -0.072 0.000 1.932 74 L HA 0.011 4.351 4.340 0.001 0.000 0.217 74 L C 1.166 178.070 176.870 0.057 0.000 1.077 74 L CA 2.104 56.943 54.840 -0.002 0.000 0.765 74 L CB -0.089 41.971 42.059 0.001 0.000 0.888 74 L HN 0.916 nan 8.230 nan 0.000 0.433 75 R N -1.856 118.692 120.500 0.080 0.000 2.690 75 R HA 0.371 4.712 4.340 0.001 0.000 0.269 75 R C -1.163 175.254 176.300 0.196 0.000 1.037 75 R CA -0.947 55.254 56.100 0.167 0.000 0.877 75 R CB 0.852 31.206 30.300 0.089 0.000 1.255 75 R HN -0.018 nan 8.270 nan 0.000 0.467 76 L N 1.305 122.668 121.223 0.234 0.000 2.467 76 L HA 0.211 4.552 4.340 0.001 0.000 0.270 76 L C 0.009 176.932 176.870 0.088 0.000 1.205 76 L CA 0.447 55.398 54.840 0.186 0.000 0.828 76 L CB 1.558 43.673 42.059 0.093 0.000 1.101 76 L HN 0.682 nan 8.230 nan 0.000 0.479 77 V N 1.316 121.271 119.914 0.068 0.000 3.539 77 V HA 0.279 4.399 4.120 0.001 0.000 0.262 77 V C -0.678 175.433 176.094 0.028 0.000 1.381 77 V CA 0.579 62.902 62.300 0.037 0.000 1.060 77 V CB -0.365 31.473 31.823 0.026 0.000 0.842 77 V HN 0.942 nan 8.190 nan 0.000 0.445 78 E N -0.831 119.389 120.200 0.033 0.000 3.683 78 E HA 0.216 4.566 4.350 0.001 0.000 0.388 78 E C -0.644 175.971 176.600 0.025 0.000 1.016 78 E CA -0.078 56.335 56.400 0.022 0.000 0.784 78 E CB 0.167 29.877 29.700 0.016 0.000 1.309 78 E HN -0.036 nan 8.360 nan 0.000 0.485 79 S N 2.033 117.744 115.700 0.018 0.000 2.641 79 S HA 0.496 4.966 4.470 0.001 0.000 0.251 79 S C 1.063 175.672 174.600 0.016 0.000 1.332 79 S CA 0.796 59.007 58.200 0.017 0.000 0.968 79 S CB 0.132 63.334 63.200 0.002 0.000 0.987 79 S HN 1.628 nan 8.310 nan 0.000 0.587 80 G N 1.706 110.515 108.800 0.015 0.000 2.195 80 G HA2 -0.214 3.747 3.960 0.001 0.000 0.256 80 G HA3 -0.214 3.747 3.960 0.001 0.000 0.256 80 G C -0.028 174.881 174.900 0.015 0.000 0.817 80 G CA 0.465 45.573 45.100 0.014 0.000 1.235 80 G HN 0.639 nan 8.290 nan 0.000 0.358 81 R N 1.861 122.372 120.500 0.018 0.000 2.638 81 R HA 0.156 4.497 4.340 0.001 0.000 0.261 81 R C 1.427 177.740 176.300 0.021 0.000 1.515 81 R CA -0.825 55.286 56.100 0.018 0.000 1.623 81 R CB 0.173 30.483 30.300 0.017 0.000 1.347 81 R HN 0.396 nan 8.270 nan 0.000 0.705 82 M N 0.789 120.402 119.600 0.022 0.000 2.374 82 M HA -0.146 4.335 4.480 0.001 0.000 0.264 82 M C 1.663 177.980 176.300 0.029 0.000 1.067 82 M CA 1.454 56.770 55.300 0.027 0.000 1.103 82 M CB -0.667 31.948 32.600 0.025 0.000 1.402 82 M HN 0.350 nan 8.290 nan 0.000 0.444 83 D N 0.628 121.042 120.400 0.023 0.000 2.172 83 D HA -0.230 4.411 4.640 0.001 0.000 0.196 83 D C 1.939 178.256 176.300 0.029 0.000 0.999 83 D CA 1.435 55.448 54.000 0.022 0.000 0.856 83 D CB -0.744 40.065 40.800 0.016 0.000 0.934 83 D HN 0.384 nan 8.370 nan 0.000 0.453 84 L N 0.173 121.415 121.223 0.032 0.000 2.162 84 L HA -0.053 4.288 4.340 0.001 0.000 0.205 84 L C 2.917 179.828 176.870 0.068 0.000 1.086 84 L CA 0.237 55.102 54.840 0.041 0.000 0.778 84 L CB -0.165 41.910 42.059 0.027 0.000 0.928 84 L HN -0.071 nan 8.230 nan 0.000 0.446 85 V N 0.030 119.984 119.914 0.065 0.000 2.392 85 V HA -0.248 3.872 4.120 0.001 0.000 0.249 85 V C 2.531 178.702 176.094 0.128 0.000 1.059 85 V CA 1.642 64.004 62.300 0.104 0.000 1.051 85 V CB -0.400 31.467 31.823 0.074 0.000 0.658 85 V HN 0.448 nan 8.190 nan 0.000 0.455 86 E N -0.153 120.090 120.200 0.072 0.000 2.051 86 E HA -0.200 4.150 4.350 0.001 0.000 0.192 86 E C 2.296 178.917 176.600 0.035 0.000 0.991 86 E CA 0.915 57.340 56.400 0.042 0.000 0.799 86 E CB -0.285 29.428 29.700 0.022 0.000 0.748 86 E HN 0.455 nan 8.360 nan 0.000 0.449 87 K N 0.706 121.135 120.400 0.049 0.000 2.074 87 K HA -0.196 4.124 4.320 0.001 0.000 0.209 87 K C 2.078 178.713 176.600 0.058 0.000 1.048 87 K CA 1.165 57.477 56.287 0.041 0.000 0.926 87 K CB -0.906 31.625 32.500 0.050 0.000 0.713 87 K HN 0.273 nan 8.250 nan 0.000 0.444 88 Y N 1.089 121.376 120.300 -0.021 0.000 2.109 88 Y HA -0.091 4.459 4.550 0.001 0.000 0.285 88 Y C 2.236 178.110 175.900 -0.043 0.000 1.131 88 Y CA 1.218 59.303 58.100 -0.024 0.000 1.121 88 Y CB -0.598 37.859 38.460 -0.005 0.000 0.987 88 Y HN -0.070 nan 8.280 nan 0.000 0.495 89 L N -0.310 120.825 121.223 -0.148 0.000 2.042 89 L HA -0.262 4.078 4.340 0.001 0.000 0.210 89 L C 2.238 178.963 176.870 -0.242 0.000 1.076 89 L CA 0.952 55.645 54.840 -0.245 0.000 0.749 89 L CB -0.497 41.536 42.059 -0.044 0.000 0.893 89 L HN 0.324 nan 8.230 nan 0.000 0.432 90 I N -0.541 119.932 120.570 -0.161 0.000 2.142 90 I HA -0.318 3.852 4.170 0.001 0.000 0.240 90 I C 2.589 178.562 176.117 -0.240 0.000 1.078 90 I CA 1.395 62.604 61.300 -0.152 0.000 1.343 90 I CB -1.481 36.462 38.000 -0.095 0.000 1.046 90 I HN 0.320 nan 8.210 nan 0.000 0.405 91 R N 0.983 121.320 120.500 -0.272 0.000 2.122 91 R HA -0.267 4.073 4.340 0.001 0.000 0.236 91 R C 2.545 178.447 176.300 -0.663 0.000 1.129 91 R CA 2.488 58.362 56.100 -0.375 0.000 0.925 91 R CB -0.390 29.744 30.300 -0.278 0.000 0.850 91 R HN 0.295 nan 8.270 nan 0.000 0.431 92 R N 0.516 120.614 120.500 -0.670 0.000 2.134 92 R HA -0.294 4.047 4.340 0.001 0.000 0.248 92 R C 2.299 178.328 176.300 -0.451 0.000 1.143 92 R CA 2.520 58.245 56.100 -0.626 0.000 0.957 92 R CB -0.514 29.482 30.300 -0.506 0.000 0.867 92 R HN 0.463 nan 8.270 nan 0.000 0.441 93 Q N -0.097 119.517 119.800 -0.310 0.000 2.119 93 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 93 Q C 1.417 177.323 176.000 -0.157 0.000 0.972 93 Q CA 1.697 57.402 55.803 -0.165 0.000 0.847 93 Q CB -0.021 28.644 28.738 -0.120 0.000 0.903 93 Q HN 0.433 nan 8.270 nan 0.000 0.433 94 N N -0.199 118.353 118.700 -0.247 0.000 2.322 94 N HA -0.195 4.545 4.740 0.001 0.000 0.189 94 N C 1.090 176.555 175.510 -0.075 0.000 1.012 94 N CA 1.080 54.024 53.050 -0.176 0.000 0.880 94 N CB -0.327 38.027 38.487 -0.221 0.000 0.967 94 N HN 0.370 nan 8.380 nan 0.000 0.439 95 Y N 1.207 121.481 120.300 -0.043 0.000 2.070 95 Y HA -0.146 4.404 4.550 0.001 0.000 0.280 95 Y C 2.326 178.211 175.900 -0.025 0.000 1.148 95 Y CA 0.807 58.887 58.100 -0.033 0.000 1.125 95 Y CB -0.960 37.477 38.460 -0.039 0.000 0.975 95 Y HN 0.178 nan 8.280 nan 0.000 0.492 96 E N -0.167 120.122 120.200 0.149 0.000 2.271 96 E HA -0.287 4.064 4.350 0.001 0.000 0.209 96 E C 1.888 178.520 176.600 0.053 0.000 1.046 96 E CA 1.974 58.418 56.400 0.074 0.000 0.840 96 E CB -0.221 29.503 29.700 0.041 0.000 0.738 96 E HN 0.498 nan 8.360 nan 0.000 0.470 97 S N -0.764 114.966 115.700 0.050 0.000 2.593 97 S HA 0.055 4.525 4.470 0.001 0.000 0.217 97 S C 1.294 175.917 174.600 0.037 0.000 0.966 97 S CA 0.005 58.224 58.200 0.032 0.000 0.914 97 S CB 0.079 63.290 63.200 0.018 0.000 0.776 97 S HN 0.224 nan 8.310 nan 0.000 0.523 98 L N 1.568 122.824 121.223 0.056 0.000 2.857 98 L HA 0.342 4.683 4.340 0.001 0.000 0.249 98 L C 1.190 178.075 176.870 0.026 0.000 1.172 98 L CA -0.256 54.612 54.840 0.047 0.000 0.980 98 L CB -0.225 41.878 42.059 0.074 0.000 1.299 98 L HN 0.344 nan 8.230 nan 0.000 0.535 99 S N -0.617 115.095 115.700 0.021 0.000 2.430 99 S HA 0.414 4.884 4.470 0.001 0.000 0.246 99 S C 0.420 175.024 174.600 0.006 0.000 1.155 99 S CA -0.564 57.640 58.200 0.007 0.000 1.054 99 S CB 0.504 63.706 63.200 0.004 0.000 1.154 99 S HN -0.025 nan 8.310 nan 0.000 0.482 100 K N 1.966 122.368 120.400 0.003 0.000 2.724 100 K HA 0.727 5.047 4.320 0.001 0.000 0.198 100 K C 0.280 176.882 176.600 0.003 0.000 1.099 100 K CA -0.038 56.250 56.287 0.002 0.000 1.025 100 K CB -0.121 32.379 32.500 -0.000 0.000 1.509 100 K HN 0.799 nan 8.250 nan 0.000 0.564 101 R N 0.000 120.503 120.500 0.005 0.000 2.786 101 R HA 0.000 4.341 4.340 0.001 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535