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 3ohc_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 0.000 177.288 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 K N 2.124 122.508 120.400 -0.028 0.000 2.255 3 K HA 0.024 4.345 4.320 0.000 0.000 0.269 3 K C 0.635 177.220 176.600 -0.025 0.000 1.158 3 K CA -0.021 56.240 56.287 -0.043 0.000 1.155 3 K CB 0.282 32.750 32.500 -0.054 0.000 0.889 3 K HN 0.295 nan 8.250 nan 0.000 0.440 4 K N 1.744 122.137 120.400 -0.012 0.000 2.619 4 K HA -0.119 4.201 4.320 0.000 0.000 0.278 4 K C -0.560 176.064 176.600 0.040 0.000 0.969 4 K CA 0.504 56.806 56.287 0.026 0.000 1.042 4 K CB 0.401 32.943 32.500 0.071 0.000 0.845 4 K HN 0.245 nan 8.250 nan 0.000 0.497 5 V N 5.151 125.082 119.914 0.028 0.000 3.001 5 V HA 0.602 4.723 4.120 0.000 0.000 0.314 5 V C -0.535 175.541 176.094 -0.030 0.000 1.099 5 V CA -0.942 61.367 62.300 0.014 0.000 0.989 5 V CB 1.723 33.546 31.823 0.000 0.000 1.040 5 V HN 0.693 nan 8.190 nan 0.000 0.434 6 L N 1.615 122.788 121.223 -0.083 0.000 2.415 6 L HA 0.696 5.037 4.340 0.000 0.000 0.256 6 L C -0.832 175.961 176.870 -0.128 0.000 1.010 6 L CA -0.550 54.201 54.840 -0.149 0.000 0.826 6 L CB 2.911 44.768 42.059 -0.337 0.000 1.405 6 L HN 0.529 nan 8.230 nan 0.000 0.410 7 T N 0.521 115.013 114.554 -0.103 0.000 2.812 7 T HA 0.765 5.115 4.350 0.000 0.000 0.282 7 T C -0.165 174.492 174.700 -0.072 0.000 0.990 7 T CA -0.624 61.431 62.100 -0.075 0.000 0.960 7 T CB 1.875 70.719 68.868 -0.039 0.000 0.948 7 T HN 0.882 nan 8.240 nan 0.000 0.438 8 G N 1.087 109.842 108.800 -0.075 0.000 2.608 8 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 8 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 8 G C -1.333 173.532 174.900 -0.058 0.000 1.425 8 G CA -0.642 44.420 45.100 -0.063 0.000 0.787 8 G HN 0.678 nan 8.290 nan 0.000 0.484 9 V N -0.024 119.858 119.914 -0.054 0.000 2.686 9 V HA 0.404 4.524 4.120 0.000 0.000 0.295 9 V C 0.528 176.578 176.094 -0.072 0.000 1.057 9 V CA -0.696 61.575 62.300 -0.049 0.000 1.012 9 V CB 1.616 33.413 31.823 -0.043 0.000 1.006 9 V HN 0.523 nan 8.190 nan 0.000 0.477 10 V N 4.845 124.730 119.914 -0.049 0.000 2.405 10 V HA 0.081 4.201 4.120 0.000 0.000 0.264 10 V C 0.870 176.925 176.094 -0.065 0.000 1.048 10 V CA 0.311 62.579 62.300 -0.053 0.000 0.966 10 V CB 1.101 32.919 31.823 -0.008 0.000 1.015 10 V HN 0.835 nan 8.190 nan 0.000 0.477 11 V N 1.680 121.519 119.914 -0.126 0.000 3.578 11 V HA 0.472 4.592 4.120 0.000 0.000 0.290 11 V C 0.513 176.562 176.094 -0.075 0.000 1.376 11 V CA 0.303 62.508 62.300 -0.158 0.000 1.083 11 V CB 0.474 32.010 31.823 -0.477 0.000 0.911 11 V HN 0.679 nan 8.190 nan 0.000 0.433 12 S N 1.555 117.228 115.700 -0.045 0.000 2.605 12 S HA 0.349 4.820 4.470 0.000 0.000 0.279 12 S C -0.636 173.967 174.600 0.005 0.000 1.166 12 S CA 0.093 58.293 58.200 0.001 0.000 0.975 12 S CB 1.552 64.759 63.200 0.012 0.000 1.111 12 S HN 0.711 nan 8.310 nan 0.000 0.465 13 D N 3.197 123.607 120.400 0.017 0.000 2.535 13 D HA 0.159 4.799 4.640 0.000 0.000 0.229 13 D C 0.087 176.398 176.300 0.018 0.000 1.238 13 D CA -0.405 53.606 54.000 0.019 0.000 0.824 13 D CB 0.252 41.067 40.800 0.025 0.000 1.045 13 D HN 0.398 nan 8.370 nan 0.000 0.500 14 K N 0.595 121.007 120.400 0.020 0.000 2.708 14 K HA 0.290 4.610 4.320 0.000 0.000 0.219 14 K C 0.132 176.742 176.600 0.017 0.000 1.068 14 K CA -0.020 56.279 56.287 0.020 0.000 1.212 14 K CB 0.397 32.912 32.500 0.025 0.000 0.978 14 K HN 0.186 nan 8.250 nan 0.000 0.475 15 M N 0.274 119.882 119.600 0.014 0.000 2.664 15 M HA 0.202 4.682 4.480 0.000 0.000 0.314 15 M C -0.522 175.781 176.300 0.004 0.000 1.200 15 M CA -0.690 54.617 55.300 0.011 0.000 0.916 15 M CB 2.300 34.908 32.600 0.013 0.000 1.717 15 M HN -0.048 nan 8.290 nan 0.000 0.470 16 Q N 2.110 121.912 119.800 0.004 0.000 2.324 16 Q HA 0.142 4.483 4.340 0.000 0.000 0.257 16 Q C -0.730 175.257 176.000 -0.021 0.000 1.080 16 Q CA 0.215 56.016 55.803 -0.003 0.000 0.907 16 Q CB 0.077 28.818 28.738 0.005 0.000 1.274 16 Q HN 0.478 nan 8.270 nan 0.000 0.434 17 K N 0.573 120.948 120.400 -0.042 0.000 3.167 17 K HA -0.142 4.178 4.320 0.000 0.000 0.272 17 K C -0.962 175.557 176.600 -0.134 0.000 1.137 17 K CA 0.610 56.833 56.287 -0.107 0.000 0.800 17 K CB -1.802 30.609 32.500 -0.147 0.000 1.253 17 K HN 0.629 nan 8.250 nan 0.000 0.497 18 T N -0.633 113.886 114.554 -0.057 0.000 3.012 18 T HA 0.519 4.869 4.350 0.000 0.000 0.330 18 T C -0.748 173.947 174.700 -0.009 0.000 1.321 18 T CA -0.552 61.529 62.100 -0.031 0.000 1.067 18 T CB 2.423 71.293 68.868 0.003 0.000 1.235 18 T HN 0.287 nan 8.240 nan 0.000 0.479 19 V N -0.690 119.218 119.914 -0.010 0.000 2.709 19 V HA 0.788 4.909 4.120 0.000 0.000 0.308 19 V C -0.220 175.862 176.094 -0.020 0.000 1.062 19 V CA -0.779 61.513 62.300 -0.015 0.000 0.901 19 V CB 1.798 33.606 31.823 -0.025 0.000 1.003 19 V HN 0.858 nan 8.190 nan 0.000 0.425 20 T N 4.362 118.898 114.554 -0.029 0.000 2.727 20 T HA 0.432 4.782 4.350 0.000 0.000 0.295 20 T C 0.002 174.654 174.700 -0.081 0.000 0.915 20 T CA 0.037 62.108 62.100 -0.048 0.000 1.066 20 T CB 0.620 69.449 68.868 -0.065 0.000 0.891 20 T HN 0.692 nan 8.240 nan 0.000 0.516 21 V N 5.858 125.735 119.914 -0.062 0.000 2.364 21 V HA 0.294 4.414 4.120 0.000 0.000 0.272 21 V C 0.170 176.226 176.094 -0.064 0.000 1.036 21 V CA -0.944 61.309 62.300 -0.079 0.000 0.880 21 V CB 1.065 32.831 31.823 -0.095 0.000 0.991 21 V HN 0.618 nan 8.190 nan 0.000 0.460 22 L N 7.626 128.777 121.223 -0.119 0.000 2.371 22 L HA 0.619 4.959 4.340 0.000 0.000 0.272 22 L C -0.283 176.564 176.870 -0.039 0.000 1.124 22 L CA 0.421 55.196 54.840 -0.108 0.000 0.816 22 L CB 1.380 43.316 42.059 -0.205 0.000 1.129 22 L HN 0.461 nan 8.230 nan 0.000 0.448 23 V N 3.994 123.919 119.914 0.018 0.000 2.612 23 V HA 0.485 4.605 4.120 0.000 0.000 0.301 23 V C -0.525 175.599 176.094 0.051 0.000 1.059 23 V CA -0.842 61.473 62.300 0.025 0.000 0.886 23 V CB 1.519 33.365 31.823 0.039 0.000 1.007 23 V HN 0.790 nan 8.190 nan 0.000 0.426 24 E N 3.803 124.022 120.200 0.033 0.000 2.222 24 E HA 0.812 5.163 4.350 0.000 0.000 0.272 24 E C -0.362 176.274 176.600 0.060 0.000 0.982 24 E CA -0.884 55.546 56.400 0.050 0.000 0.842 24 E CB 2.142 31.864 29.700 0.036 0.000 1.144 24 E HN 0.786 nan 8.360 nan 0.000 0.397 25 R N 0.773 121.327 120.500 0.091 0.000 2.774 25 R HA 0.461 4.801 4.340 0.000 0.000 0.272 25 R C -1.058 175.330 176.300 0.147 0.000 1.000 25 R CA -0.915 55.256 56.100 0.119 0.000 0.906 25 R CB 1.415 31.803 30.300 0.147 0.000 1.227 25 R HN 0.446 nan 8.270 nan 0.000 0.468 26 Q N 0.930 120.827 119.800 0.162 0.000 2.496 26 Q HA 0.721 5.061 4.340 0.000 0.000 0.286 26 Q C -1.153 175.014 176.000 0.279 0.000 1.103 26 Q CA -1.048 54.819 55.803 0.106 0.000 0.813 26 Q CB 2.698 31.459 28.738 0.038 0.000 1.444 26 Q HN 0.643 nan 8.270 nan 0.000 0.443 27 F N -3.725 116.242 119.950 0.028 0.000 2.793 27 F HA 0.488 5.015 4.527 0.000 0.000 0.316 27 F C -3.289 172.535 175.800 0.040 0.000 1.147 27 F CA -2.387 55.628 58.000 0.025 0.000 0.930 27 F CB 0.220 39.227 39.000 0.012 0.000 1.277 27 F HN 0.210 nan 8.300 nan 0.000 0.443 28 P HA 0.099 nan 4.420 nan 0.000 0.271 28 P C -0.819 176.616 177.300 0.224 0.000 1.216 28 P CA 0.228 63.408 63.100 0.134 0.000 0.771 28 P CB 0.324 32.105 31.700 0.135 0.000 0.864 29 H N 6.603 125.698 119.070 0.042 0.000 2.899 29 H HA 0.053 4.609 4.556 0.000 0.000 0.303 29 H C -1.227 174.142 175.328 0.068 0.000 1.042 29 H CA -1.590 54.505 56.048 0.078 0.000 1.479 29 H CB 0.585 30.371 29.762 0.040 0.000 1.493 29 H HN 0.290 nan 8.280 nan 0.000 0.534 30 P HA -0.190 nan 4.420 nan 0.000 0.221 30 P C 0.989 178.282 177.300 -0.010 0.000 1.141 30 P CA 0.918 63.977 63.100 -0.067 0.000 0.794 30 P CB 0.443 32.035 31.700 -0.180 0.000 0.764 31 L N -4.298 117.009 121.223 0.139 0.000 3.195 31 L HA 0.265 4.606 4.340 0.000 0.000 0.290 31 L C 1.268 178.060 176.870 -0.131 0.000 1.092 31 L CA 0.543 55.308 54.840 -0.125 0.000 1.094 31 L CB -0.099 41.688 42.059 -0.454 0.000 1.743 31 L HN -0.249 nan 8.230 nan 0.000 0.579 32 Y N -0.517 119.880 120.300 0.162 0.000 2.584 32 Y HA 0.537 5.087 4.550 0.000 0.000 0.254 32 Y C 1.753 177.609 175.900 -0.072 0.000 1.177 32 Y CA -0.145 57.860 58.100 -0.159 0.000 1.216 32 Y CB 0.612 38.765 38.460 -0.513 0.000 1.172 32 Y HN 0.241 nan 8.280 nan 0.000 0.529 33 G N 1.692 110.601 108.800 0.182 0.000 4.610 33 G HA2 -0.458 3.502 3.960 0.000 0.000 0.323 33 G HA3 -0.458 3.502 3.960 0.000 0.000 0.323 33 G C 0.359 175.322 174.900 0.105 0.000 1.377 33 G CA 0.286 45.463 45.100 0.129 0.000 1.023 33 G HN 0.381 nan 8.290 nan 0.000 0.755 34 K N 0.972 121.406 120.400 0.057 0.000 2.435 34 K HA 0.027 4.348 4.320 0.000 0.000 0.249 34 K C 0.652 177.257 176.600 0.008 0.000 1.037 34 K CA 0.475 56.774 56.287 0.021 0.000 1.129 34 K CB -0.109 32.388 32.500 -0.005 0.000 0.737 34 K HN 0.762 nan 8.250 nan 0.000 0.462 35 V N 6.479 126.381 119.914 -0.020 0.000 2.763 35 V HA 0.053 4.173 4.120 0.000 0.000 0.306 35 V C 0.739 176.746 176.094 -0.145 0.000 1.059 35 V CA 0.383 62.635 62.300 -0.080 0.000 1.138 35 V CB 0.065 31.858 31.823 -0.049 0.000 0.940 35 V HN 0.668 nan 8.190 nan 0.000 0.489 36 I N 0.887 121.260 120.570 -0.328 0.000 2.608 36 I HA 0.650 4.820 4.170 0.000 0.000 0.295 36 I C -0.398 175.512 176.117 -0.345 0.000 1.049 36 I CA -1.100 60.008 61.300 -0.321 0.000 1.063 36 I CB 2.022 39.821 38.000 -0.335 0.000 1.248 36 I HN 0.414 nan 8.210 nan 0.000 0.424 37 K N 3.929 124.234 120.400 -0.157 0.000 2.144 37 K HA 0.649 4.969 4.320 0.000 0.000 0.270 37 K C -0.696 175.893 176.600 -0.018 0.000 1.005 37 K CA -0.726 55.520 56.287 -0.068 0.000 0.932 37 K CB 1.706 34.195 32.500 -0.019 0.000 1.021 37 K HN 0.578 nan 8.250 nan 0.000 0.462 38 R N 0.285 120.823 120.500 0.063 0.000 2.634 38 R HA 0.195 4.535 4.340 0.000 0.000 0.263 38 R C -1.623 174.748 176.300 0.119 0.000 1.060 38 R CA -0.276 55.896 56.100 0.120 0.000 0.898 38 R CB 1.666 32.106 30.300 0.233 0.000 1.253 38 R HN 0.866 nan 8.270 nan 0.000 0.461 39 S N 1.713 117.472 115.700 0.099 0.000 2.661 39 S HA 0.701 5.171 4.470 0.000 0.000 0.285 39 S C -1.182 173.456 174.600 0.064 0.000 1.138 39 S CA -0.924 57.328 58.200 0.087 0.000 0.855 39 S CB 2.368 65.612 63.200 0.074 0.000 1.136 39 S HN 0.579 nan 8.310 nan 0.000 0.484 40 K N -0.128 120.304 120.400 0.054 0.000 2.349 40 K HA 0.573 4.894 4.320 0.000 0.000 0.243 40 K C -1.525 175.038 176.600 -0.061 0.000 1.058 40 K CA -0.888 55.369 56.287 -0.051 0.000 0.871 40 K CB 1.614 34.006 32.500 -0.180 0.000 1.337 40 K HN 0.726 nan 8.250 nan 0.000 0.469 41 K N 1.474 121.755 120.400 -0.198 0.000 2.397 41 K HA 0.333 4.653 4.320 0.000 0.000 0.253 41 K C -1.654 174.761 176.600 -0.308 0.000 0.932 41 K CA -0.716 55.486 56.287 -0.141 0.000 0.795 41 K CB 1.540 33.980 32.500 -0.101 0.000 1.159 41 K HN 0.360 nan 8.250 nan 0.000 0.424 42 Y N 1.603 121.795 120.300 -0.180 0.000 2.393 42 Y HA 0.353 4.903 4.550 0.000 0.000 0.341 42 Y C -0.011 175.818 175.900 -0.118 0.000 0.988 42 Y CA -0.954 57.019 58.100 -0.212 0.000 1.078 42 Y CB 1.360 39.539 38.460 -0.469 0.000 1.203 42 Y HN 0.236 nan 8.280 nan 0.000 0.453 43 L N 3.587 124.864 121.223 0.090 0.000 2.276 43 L HA 0.692 5.032 4.340 0.000 0.000 0.286 43 L C -0.093 176.855 176.870 0.131 0.000 1.061 43 L CA -0.685 54.204 54.840 0.082 0.000 0.807 43 L CB 0.851 42.952 42.059 0.070 0.000 1.177 43 L HN 0.764 nan 8.230 nan 0.000 0.429 44 A N 2.505 125.376 122.820 0.084 0.000 2.330 44 A HA 0.406 4.726 4.320 0.000 0.000 0.313 44 A C -0.814 176.821 177.584 0.086 0.000 1.124 44 A CA -0.610 51.483 52.037 0.093 0.000 0.774 44 A CB 0.698 19.700 19.000 0.004 0.000 1.198 44 A HN 0.786 nan 8.150 nan 0.000 0.465 45 H N 1.179 120.271 119.070 0.038 0.000 2.848 45 H HA 0.362 4.919 4.556 0.001 0.000 0.341 45 H C -0.802 174.543 175.328 0.028 0.000 1.060 45 H CA 1.281 57.349 56.048 0.033 0.000 1.444 45 H CB 0.783 30.566 29.762 0.035 0.000 1.446 45 H HN 0.544 nan 8.280 nan 0.000 0.583 46 D N 6.173 126.319 120.400 -0.423 0.000 2.714 46 D HA 0.144 4.784 4.640 0.000 0.000 0.264 46 D C -2.218 173.934 176.300 -0.247 0.000 1.231 46 D CA -1.764 52.138 54.000 -0.164 0.000 0.802 46 D CB 0.798 41.592 40.800 -0.010 0.000 1.319 46 D HN 0.401 nan 8.370 nan 0.000 0.528 47 P HA -0.020 nan 4.420 nan 0.000 0.234 47 P C 0.327 177.617 177.300 -0.016 0.000 1.167 47 P CA 0.690 63.720 63.100 -0.116 0.000 0.763 47 P CB 0.461 32.257 31.700 0.161 0.000 0.835 48 E N -0.339 119.864 120.200 0.006 0.000 2.603 48 E HA 0.066 4.416 4.350 0.000 0.000 0.211 48 E C -0.009 176.591 176.600 -0.000 0.000 0.995 48 E CA -0.339 56.066 56.400 0.009 0.000 0.990 48 E CB -0.013 29.695 29.700 0.014 0.000 1.036 48 E HN 0.153 nan 8.360 nan 0.000 0.475 49 E N 1.388 121.589 120.200 0.003 0.000 2.282 49 E HA -0.302 4.048 4.350 0.000 0.000 0.228 49 E C 0.926 177.533 176.600 0.012 0.000 1.314 49 E CA 0.869 57.279 56.400 0.016 0.000 0.716 49 E CB -0.657 29.043 29.700 -0.001 0.000 1.167 49 E HN 0.460 nan 8.360 nan 0.000 0.372 50 K N -1.226 119.170 120.400 -0.006 0.000 2.103 50 K HA -0.113 4.207 4.320 0.000 0.000 0.204 50 K C 0.537 177.026 176.600 -0.186 0.000 1.052 50 K CA 0.980 57.182 56.287 -0.141 0.000 0.945 50 K CB -0.112 32.225 32.500 -0.270 0.000 0.722 50 K HN 0.101 nan 8.250 nan 0.000 0.443 51 Y N 3.635 123.926 120.300 -0.015 0.000 2.393 51 Y HA 0.088 4.638 4.550 0.000 0.000 0.338 51 Y C 0.622 176.513 175.900 -0.014 0.000 1.029 51 Y CA -0.745 57.347 58.100 -0.013 0.000 1.239 51 Y CB 0.699 39.152 38.460 -0.012 0.000 1.170 51 Y HN 0.031 nan 8.280 nan 0.000 0.515 52 K N 2.710 123.172 120.400 0.104 0.000 2.267 52 K HA 0.489 4.809 4.320 0.000 0.000 0.236 52 K C -0.901 175.736 176.600 0.063 0.000 1.030 52 K CA -1.112 55.212 56.287 0.061 0.000 0.930 52 K CB 1.084 33.598 32.500 0.024 0.000 1.182 52 K HN 0.570 nan 8.250 nan 0.000 0.474 53 L N 0.285 121.532 121.223 0.039 0.000 2.410 53 L HA 0.278 4.618 4.340 0.000 0.000 0.273 53 L C 0.905 177.792 176.870 0.028 0.000 1.152 53 L CA 1.975 56.833 54.840 0.030 0.000 0.855 53 L CB 0.078 42.152 42.059 0.025 0.000 1.129 53 L HN 1.036 nan 8.230 nan 0.000 0.463 54 G N 2.245 111.059 108.800 0.023 0.000 2.179 54 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 54 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 54 G C -0.167 174.748 174.900 0.025 0.000 0.990 54 G CA 0.037 45.149 45.100 0.020 0.000 0.646 54 G HN 0.656 nan 8.290 nan 0.000 0.517 55 D N 0.800 121.224 120.400 0.040 0.000 2.264 55 D HA 0.471 5.112 4.640 0.000 0.000 0.250 55 D C 0.667 176.991 176.300 0.040 0.000 1.113 55 D CA -0.144 53.891 54.000 0.058 0.000 0.871 55 D CB 2.080 42.952 40.800 0.120 0.000 1.167 55 D HN 0.126 nan 8.370 nan 0.000 0.447 56 V N 2.560 122.494 119.914 0.034 0.000 2.583 56 V HA 0.372 4.492 4.120 0.000 0.000 0.287 56 V C 0.534 176.644 176.094 0.026 0.000 1.051 56 V CA -0.336 61.973 62.300 0.015 0.000 1.010 56 V CB 1.325 33.154 31.823 0.010 0.000 0.988 56 V HN 0.319 nan 8.190 nan 0.000 0.478 57 V N 2.832 122.740 119.914 -0.009 0.000 3.188 57 V HA 0.523 4.643 4.120 0.000 0.000 0.305 57 V C -0.671 175.391 176.094 -0.054 0.000 1.232 57 V CA -1.104 61.183 62.300 -0.021 0.000 1.043 57 V CB 2.184 33.948 31.823 -0.099 0.000 1.068 57 V HN 0.814 nan 8.190 nan 0.000 0.439 58 E N 1.846 122.019 120.200 -0.045 0.000 2.216 58 E HA 0.604 4.955 4.350 0.000 0.000 0.279 58 E C -1.242 175.311 176.600 -0.079 0.000 0.997 58 E CA -0.651 55.717 56.400 -0.053 0.000 0.817 58 E CB 1.855 31.544 29.700 -0.019 0.000 1.096 58 E HN 0.377 nan 8.360 nan 0.000 0.393 59 I N 2.648 123.169 120.570 -0.082 0.000 2.910 59 I HA 0.488 4.658 4.170 0.000 0.000 0.310 59 I C -0.022 176.122 176.117 0.046 0.000 1.043 59 I CA -0.844 60.430 61.300 -0.042 0.000 1.053 59 I CB 1.536 39.466 38.000 -0.116 0.000 1.242 59 I HN 0.561 nan 8.210 nan 0.000 0.452 60 I N 1.987 122.630 120.570 0.121 0.000 2.686 60 I HA 0.224 4.394 4.170 0.000 0.000 0.295 60 I C 0.080 176.188 176.117 -0.015 0.000 1.114 60 I CA -0.603 60.745 61.300 0.081 0.000 1.038 60 I CB 2.148 40.153 38.000 0.009 0.000 1.238 60 I HN 0.690 nan 8.210 nan 0.000 0.420 61 E N 5.082 125.181 120.200 -0.168 0.000 2.175 61 E HA 0.063 4.413 4.350 0.000 0.000 0.247 61 E C -0.880 175.494 176.600 -0.376 0.000 1.259 61 E CA 0.171 56.236 56.400 -0.558 0.000 0.969 61 E CB 0.336 29.843 29.700 -0.321 0.000 1.051 61 E HN 0.508 nan 8.360 nan 0.000 0.448 62 S N 3.423 118.885 115.700 -0.398 0.000 2.745 62 S HA 0.341 4.811 4.470 0.000 0.000 0.292 62 S C -0.107 174.369 174.600 -0.206 0.000 1.133 62 S CA -0.982 57.088 58.200 -0.217 0.000 0.998 62 S CB 1.328 64.448 63.200 -0.133 0.000 1.087 62 S HN 0.551 nan 8.310 nan 0.000 0.551 63 R N 1.382 121.797 120.500 -0.141 0.000 2.590 63 R HA 0.138 4.478 4.340 0.000 0.000 0.274 63 R C -2.817 173.420 176.300 -0.105 0.000 1.061 63 R CA -1.140 54.892 56.100 -0.115 0.000 1.081 63 R CB -0.465 29.781 30.300 -0.090 0.000 0.984 63 R HN 0.233 nan 8.270 nan 0.000 0.448 64 P HA -0.066 nan 4.420 nan 0.000 0.256 64 P C -0.108 177.162 177.300 -0.049 0.000 1.173 64 P CA 0.438 63.507 63.100 -0.051 0.000 0.768 64 P CB 0.186 31.865 31.700 -0.036 0.000 0.758 65 I N 1.334 121.882 120.570 -0.036 0.000 2.927 65 I HA 0.044 4.215 4.170 0.000 0.000 0.268 65 I C 1.187 177.309 176.117 0.010 0.000 1.153 65 I CA 0.876 62.149 61.300 -0.044 0.000 1.459 65 I CB -0.305 37.656 38.000 -0.065 0.000 1.149 65 I HN 0.371 nan 8.210 nan 0.000 0.443 66 S N -0.709 115.011 115.700 0.033 0.000 2.672 66 S HA 0.433 4.903 4.470 0.000 0.000 0.271 66 S C -0.597 174.026 174.600 0.038 0.000 1.171 66 S CA -1.041 57.182 58.200 0.038 0.000 0.817 66 S CB 1.137 64.370 63.200 0.055 0.000 1.150 66 S HN 0.079 nan 8.310 nan 0.000 0.478 67 K N 0.130 120.549 120.400 0.032 0.000 2.402 67 K HA 0.095 4.415 4.320 0.000 0.000 0.265 67 K C 0.805 177.431 176.600 0.044 0.000 0.978 67 K CA 0.777 57.082 56.287 0.031 0.000 0.913 67 K CB 0.051 32.566 32.500 0.024 0.000 0.954 67 K HN 0.879 nan 8.250 nan 0.000 0.511 68 R N 0.298 120.824 120.500 0.044 0.000 4.023 68 R HA -0.215 4.125 4.340 0.000 0.000 0.368 68 R C -1.015 175.337 176.300 0.087 0.000 1.187 68 R CA 2.275 58.405 56.100 0.050 0.000 1.089 68 R CB -1.386 28.934 30.300 0.033 0.000 1.574 68 R HN 0.600 nan 8.270 nan 0.000 0.564 69 K N -0.176 120.287 120.400 0.105 0.000 2.701 69 K HA 0.357 4.677 4.320 0.000 0.000 0.212 69 K C -0.684 176.003 176.600 0.145 0.000 1.035 69 K CA -0.697 55.676 56.287 0.144 0.000 1.048 69 K CB 0.639 33.208 32.500 0.115 0.000 1.234 69 K HN 0.099 nan 8.250 nan 0.000 0.540 70 R N 2.141 122.785 120.500 0.241 0.000 2.659 70 R HA 0.332 4.672 4.340 0.000 0.000 0.418 70 R C -1.368 174.838 176.300 -0.157 0.000 1.076 70 R CA -0.018 56.116 56.100 0.057 0.000 1.093 70 R CB 0.354 30.654 30.300 0.000 0.000 1.400 70 R HN 0.283 nan 8.270 nan 0.000 0.583 71 F N -0.617 119.363 119.950 0.050 0.000 2.574 71 F HA 0.503 5.031 4.527 0.000 0.000 0.313 71 F C 0.279 176.089 175.800 0.017 0.000 1.130 71 F CA -0.960 57.050 58.000 0.017 0.000 0.936 71 F CB 1.812 40.816 39.000 0.006 0.000 1.219 71 F HN -0.307 nan 8.300 nan 0.000 0.445 72 R N 1.356 121.933 120.500 0.127 0.000 2.486 72 R HA 0.638 4.978 4.340 0.000 0.000 0.286 72 R C -1.092 175.238 176.300 0.050 0.000 0.999 72 R CA -1.039 55.122 56.100 0.102 0.000 0.993 72 R CB 1.895 32.230 30.300 0.059 0.000 1.084 72 R HN 0.371 nan 8.270 nan 0.000 0.487 73 V N 5.063 124.963 119.914 -0.023 0.000 2.421 73 V HA -0.070 4.050 4.120 0.000 0.000 0.271 73 V C 1.610 177.641 176.094 -0.105 0.000 1.031 73 V CA 0.216 62.395 62.300 -0.202 0.000 1.032 73 V CB 0.593 32.069 31.823 -0.578 0.000 1.009 73 V HN 0.705 nan 8.190 nan 0.000 0.477 74 L N 5.890 127.075 121.223 -0.064 0.000 1.961 74 L HA 0.110 4.450 4.340 0.000 0.000 0.209 74 L C 1.122 178.040 176.870 0.081 0.000 1.075 74 L CA 1.933 56.781 54.840 0.014 0.000 0.749 74 L CB -0.014 42.050 42.059 0.008 0.000 0.890 74 L HN 0.918 nan 8.230 nan 0.000 0.433 75 R N -1.616 118.940 120.500 0.093 0.000 2.709 75 R HA 0.343 4.683 4.340 0.000 0.000 0.270 75 R C -1.232 175.193 176.300 0.207 0.000 1.038 75 R CA -0.917 55.299 56.100 0.193 0.000 0.872 75 R CB 0.783 31.148 30.300 0.109 0.000 1.259 75 R HN -0.034 nan 8.270 nan 0.000 0.473 76 L N 1.527 122.905 121.223 0.259 0.000 2.461 76 L HA 0.209 4.550 4.340 0.000 0.000 0.272 76 L C -0.087 176.844 176.870 0.101 0.000 1.197 76 L CA 0.421 55.389 54.840 0.213 0.000 0.836 76 L CB 1.596 43.731 42.059 0.127 0.000 1.105 76 L HN 0.686 nan 8.230 nan 0.000 0.477 77 V N 2.146 122.106 119.914 0.078 0.000 3.219 77 V HA 0.253 4.373 4.120 0.000 0.000 0.240 77 V C -0.375 175.740 176.094 0.034 0.000 1.222 77 V CA 0.767 63.092 62.300 0.043 0.000 1.181 77 V CB -0.168 31.671 31.823 0.027 0.000 0.941 77 V HN 0.954 nan 8.190 nan 0.000 0.471 78 E N -0.574 119.648 120.200 0.038 0.000 2.883 78 E HA 0.271 4.621 4.350 0.000 0.000 0.355 78 E C -0.741 175.876 176.600 0.029 0.000 0.939 78 E CA -0.155 56.261 56.400 0.027 0.000 0.783 78 E CB 0.751 30.462 29.700 0.019 0.000 1.361 78 E HN -0.008 nan 8.360 nan 0.000 0.413 79 S N 2.051 117.766 115.700 0.024 0.000 2.587 79 S HA 0.469 4.939 4.470 0.000 0.000 0.260 79 S C 0.985 175.596 174.600 0.017 0.000 1.353 79 S CA 1.070 59.283 58.200 0.022 0.000 0.995 79 S CB 0.281 63.486 63.200 0.009 0.000 0.912 79 S HN 1.511 nan 8.310 nan 0.000 0.568 80 G N 2.420 111.229 108.800 0.016 0.000 2.331 80 G HA2 -0.187 3.774 3.960 0.000 0.000 0.254 80 G HA3 -0.187 3.774 3.960 0.000 0.000 0.254 80 G C 0.017 174.925 174.900 0.014 0.000 0.879 80 G CA 0.186 45.293 45.100 0.013 0.000 1.287 80 G HN 0.674 nan 8.290 nan 0.000 0.383 81 R N 1.832 122.341 120.500 0.015 0.000 2.635 81 R HA 0.127 4.467 4.340 0.000 0.000 0.393 81 R C 1.749 178.059 176.300 0.016 0.000 1.070 81 R CA -0.672 55.437 56.100 0.014 0.000 1.118 81 R CB 0.007 30.315 30.300 0.014 0.000 1.341 81 R HN 0.484 nan 8.270 nan 0.000 0.628 82 M N 0.860 120.470 119.600 0.017 0.000 2.446 82 M HA -0.143 4.337 4.480 0.000 0.000 0.263 82 M C 1.458 177.771 176.300 0.023 0.000 1.066 82 M CA 1.442 56.755 55.300 0.021 0.000 1.087 82 M CB -0.671 31.940 32.600 0.019 0.000 1.406 82 M HN 0.211 nan 8.290 nan 0.000 0.459 83 D N 0.691 121.102 120.400 0.018 0.000 2.178 83 D HA -0.178 4.462 4.640 0.000 0.000 0.201 83 D C 1.980 178.294 176.300 0.023 0.000 0.980 83 D CA 1.152 55.163 54.000 0.017 0.000 0.842 83 D CB -0.719 40.088 40.800 0.012 0.000 0.948 83 D HN 0.381 nan 8.370 nan 0.000 0.472 84 L N 0.344 121.582 121.223 0.025 0.000 2.131 84 L HA -0.078 4.262 4.340 0.000 0.000 0.206 84 L C 2.858 179.762 176.870 0.056 0.000 1.087 84 L CA 0.374 55.233 54.840 0.033 0.000 0.767 84 L CB -0.247 41.825 42.059 0.022 0.000 0.917 84 L HN -0.085 nan 8.230 nan 0.000 0.441 85 V N -0.162 119.783 119.914 0.053 0.000 2.332 85 V HA -0.267 3.853 4.120 0.000 0.000 0.248 85 V C 2.521 178.681 176.094 0.110 0.000 1.055 85 V CA 1.677 64.030 62.300 0.088 0.000 1.038 85 V CB -0.563 31.296 31.823 0.060 0.000 0.651 85 V HN 0.449 nan 8.190 nan 0.000 0.450 86 E N 0.165 120.401 120.200 0.060 0.000 2.118 86 E HA -0.224 4.126 4.350 0.000 0.000 0.195 86 E C 2.252 178.867 176.600 0.025 0.000 0.992 86 E CA 1.065 57.486 56.400 0.035 0.000 0.804 86 E CB -0.260 29.451 29.700 0.018 0.000 0.741 86 E HN 0.530 nan 8.360 nan 0.000 0.458 87 K N 0.449 120.874 120.400 0.041 0.000 2.025 87 K HA -0.142 4.178 4.320 0.000 0.000 0.207 87 K C 2.100 178.721 176.600 0.036 0.000 1.049 87 K CA 0.847 57.151 56.287 0.028 0.000 0.933 87 K CB -1.050 31.473 32.500 0.037 0.000 0.714 87 K HN 0.211 nan 8.250 nan 0.000 0.438 88 Y N 2.066 122.347 120.300 -0.032 0.000 2.006 88 Y HA -0.230 4.321 4.550 0.000 0.000 0.266 88 Y C 2.223 178.087 175.900 -0.061 0.000 1.133 88 Y CA 1.608 59.685 58.100 -0.038 0.000 1.098 88 Y CB -0.792 37.657 38.460 -0.019 0.000 0.969 88 Y HN -0.078 nan 8.280 nan 0.000 0.482 89 L N -0.293 120.861 121.223 -0.114 0.000 2.137 89 L HA -0.314 4.027 4.340 0.000 0.000 0.213 89 L C 2.367 179.095 176.870 -0.238 0.000 1.085 89 L CA 1.120 55.832 54.840 -0.213 0.000 0.760 89 L CB -0.605 41.444 42.059 -0.016 0.000 0.893 89 L HN 0.401 nan 8.230 nan 0.000 0.434 90 I N -0.620 119.847 120.570 -0.171 0.000 2.193 90 I HA -0.261 3.910 4.170 0.000 0.000 0.240 90 I C 2.636 178.598 176.117 -0.259 0.000 1.084 90 I CA 1.277 62.478 61.300 -0.165 0.000 1.365 90 I CB -1.181 36.759 38.000 -0.100 0.000 1.064 90 I HN 0.311 nan 8.210 nan 0.000 0.410 91 R N 1.025 121.352 120.500 -0.289 0.000 2.134 91 R HA -0.268 4.072 4.340 0.000 0.000 0.248 91 R C 2.522 178.387 176.300 -0.724 0.000 1.143 91 R CA 2.399 58.262 56.100 -0.395 0.000 0.957 91 R CB -0.324 29.793 30.300 -0.304 0.000 0.867 91 R HN 0.314 nan 8.270 nan 0.000 0.441 92 R N 0.356 120.426 120.500 -0.717 0.000 2.081 92 R HA -0.202 4.139 4.340 0.000 0.000 0.235 92 R C 2.251 178.264 176.300 -0.477 0.000 1.131 92 R CA 2.119 57.782 56.100 -0.728 0.000 0.960 92 R CB -0.396 29.583 30.300 -0.535 0.000 0.856 92 R HN 0.392 nan 8.270 nan 0.000 0.436 93 Q N 0.092 119.702 119.800 -0.317 0.000 2.224 93 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 93 Q C 1.034 176.949 176.000 -0.142 0.000 0.970 93 Q CA 1.561 57.263 55.803 -0.168 0.000 0.865 93 Q CB 0.081 28.746 28.738 -0.122 0.000 0.922 93 Q HN 0.427 nan 8.270 nan 0.000 0.445 94 N N -0.421 118.145 118.700 -0.224 0.000 2.381 94 N HA -0.142 4.598 4.740 0.000 0.000 0.182 94 N C 0.943 176.441 175.510 -0.019 0.000 1.025 94 N CA 0.825 53.794 53.050 -0.136 0.000 0.888 94 N CB -0.265 38.124 38.487 -0.164 0.000 0.965 94 N HN 0.334 nan 8.380 nan 0.000 0.438 95 Y N 1.391 121.662 120.300 -0.048 0.000 2.181 95 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 95 Y C 2.325 178.208 175.900 -0.028 0.000 1.146 95 Y CA 0.517 58.594 58.100 -0.038 0.000 1.164 95 Y CB -0.814 37.619 38.460 -0.045 0.000 0.982 95 Y HN 0.221 nan 8.280 nan 0.000 0.515 96 E N 0.072 120.352 120.200 0.134 0.000 2.187 96 E HA -0.206 4.144 4.350 0.000 0.000 0.199 96 E C 1.372 178.002 176.600 0.049 0.000 1.004 96 E CA 1.510 57.950 56.400 0.068 0.000 0.813 96 E CB -0.169 29.552 29.700 0.034 0.000 0.736 96 E HN 0.395 nan 8.360 nan 0.000 0.468 97 S N -0.503 115.226 115.700 0.049 0.000 2.667 97 S HA 0.158 4.628 4.470 0.000 0.000 0.251 97 S C 0.933 175.558 174.600 0.043 0.000 1.075 97 S CA -0.320 57.900 58.200 0.034 0.000 1.130 97 S CB 0.137 63.348 63.200 0.020 0.000 0.795 97 S HN 0.239 nan 8.310 nan 0.000 0.462 98 L N 0.530 121.785 121.223 0.052 0.000 3.174 98 L HA 0.218 4.559 4.340 0.000 0.000 0.283 98 L C 1.348 178.227 176.870 0.015 0.000 1.187 98 L CA 0.136 55.001 54.840 0.042 0.000 1.018 98 L CB 0.023 42.123 42.059 0.068 0.000 1.433 98 L HN 0.486 nan 8.230 nan 0.000 0.593 99 S N 0.052 115.759 115.700 0.012 0.000 2.232 99 S HA 0.277 4.747 4.470 0.000 0.000 0.240 99 S C 0.497 175.098 174.600 0.001 0.000 1.224 99 S CA -0.298 57.902 58.200 0.000 0.000 1.019 99 S CB 0.356 63.556 63.200 -0.001 0.000 1.039 99 S HN -0.030 nan 8.310 nan 0.000 0.439 100 K N 1.863 122.263 120.400 -0.000 0.000 2.901 100 K HA 0.700 5.020 4.320 0.000 0.000 0.199 100 K C 0.327 176.928 176.600 0.001 0.000 1.140 100 K CA -0.026 56.261 56.287 0.000 0.000 1.030 100 K CB -0.227 32.271 32.500 -0.002 0.000 1.437 100 K HN 0.787 nan 8.250 nan 0.000 0.552 101 R N 0.000 120.502 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 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