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 2xg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQX XXXERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 2.881 123.288 120.400 0.011 0.000 2.435 2 K HA 0.561 4.892 4.320 0.019 0.000 0.251 2 K C -1.532 175.079 176.600 0.018 0.000 0.954 2 K CA -1.094 55.202 56.287 0.016 0.000 0.820 2 K CB 3.118 35.628 32.500 0.018 0.000 1.292 2 K HN 0.566 nan 8.250 nan 0.000 0.436 3 K N 2.628 123.043 120.400 0.024 0.000 2.185 3 K HA 0.397 4.729 4.320 0.019 0.000 0.269 3 K C -0.924 175.702 176.600 0.042 0.000 0.987 3 K CA -0.465 55.839 56.287 0.029 0.000 0.865 3 K CB 0.743 33.260 32.500 0.027 0.000 1.090 3 K HN 0.500 nan 8.250 nan 0.000 0.450 4 I N 4.208 124.801 120.570 0.039 0.000 2.328 4 I HA 0.167 4.348 4.170 0.019 0.000 0.287 4 I C -0.302 175.852 176.117 0.061 0.000 1.012 4 I CA -0.496 60.832 61.300 0.047 0.000 1.195 4 I CB 1.543 39.558 38.000 0.024 0.000 1.350 4 I HN 0.534 nan 8.210 nan 0.000 0.464 5 E N 5.759 126.024 120.200 0.108 0.000 2.146 5 E HA 0.590 4.951 4.350 0.019 0.000 0.282 5 E C -0.565 176.106 176.600 0.119 0.000 0.989 5 E CA -0.600 55.882 56.400 0.136 0.000 0.799 5 E CB 1.925 31.759 29.700 0.224 0.000 1.088 5 E HN 0.650 nan 8.360 nan 0.000 0.397 6 A N 4.310 127.170 122.820 0.066 0.000 2.310 6 A HA 0.422 4.754 4.320 0.019 0.000 0.304 6 A C -0.631 176.972 177.584 0.031 0.000 1.231 6 A CA -0.675 51.372 52.037 0.016 0.000 0.799 6 A CB 0.143 19.135 19.000 -0.014 0.000 1.162 6 A HN 0.508 nan 8.150 nan 0.000 0.486 7 I N 4.134 124.729 120.570 0.040 0.000 2.352 7 I HA 0.418 4.599 4.170 0.019 0.000 0.290 7 I C 0.339 176.455 176.117 -0.002 0.000 1.036 7 I CA 0.283 61.613 61.300 0.050 0.000 1.336 7 I CB 0.541 38.606 38.000 0.108 0.000 1.407 7 I HN 0.653 nan 8.210 nan 0.000 0.497 8 I N 2.808 123.369 120.570 -0.015 0.000 3.264 8 I HA 0.643 4.825 4.170 0.019 0.000 0.315 8 I C -0.687 175.389 176.117 -0.069 0.000 1.154 8 I CA -1.419 59.846 61.300 -0.059 0.000 0.962 8 I CB 1.832 39.780 38.000 -0.088 0.000 1.265 8 I HN 0.317 nan 8.210 nan 0.000 0.463 9 R N 2.119 122.537 120.500 -0.137 0.000 2.389 9 R HA 0.268 4.620 4.340 0.019 0.000 0.295 9 R C -1.946 174.237 176.300 -0.194 0.000 1.075 9 R CA -1.245 54.765 56.100 -0.149 0.000 1.005 9 R CB 0.328 30.483 30.300 -0.241 0.000 0.987 9 R HN 0.452 nan 8.270 nan 0.000 0.452 10 P HA -0.219 nan 4.420 nan 0.000 0.216 10 P C 0.902 178.198 177.300 -0.006 0.000 1.150 10 P CA 1.358 64.456 63.100 -0.004 0.000 0.843 10 P CB -0.035 31.707 31.700 0.070 0.000 0.787 11 F N -0.989 118.971 119.950 0.017 0.000 2.546 11 F HA 0.070 4.609 4.527 0.020 0.000 0.298 11 F C 1.410 177.217 175.800 0.011 0.000 1.120 11 F CA 0.869 58.877 58.000 0.014 0.000 1.456 11 F CB -0.966 38.042 39.000 0.013 0.000 1.088 11 F HN -0.273 nan 8.300 nan 0.000 0.572 12 K N 0.952 120.965 120.400 -0.646 0.000 2.459 12 K HA 0.043 4.374 4.320 0.019 0.000 0.193 12 K C 1.902 178.398 176.600 -0.172 0.000 1.030 12 K CA 0.301 56.315 56.287 -0.455 0.000 1.026 12 K CB -0.449 31.725 32.500 -0.543 0.000 0.809 12 K HN 0.378 nan 8.250 nan 0.000 0.504 13 L N 2.159 123.316 121.223 -0.109 0.000 1.978 13 L HA -0.272 4.079 4.340 0.019 0.000 0.218 13 L C 1.210 178.065 176.870 -0.025 0.000 1.075 13 L CA 2.114 56.925 54.840 -0.048 0.000 0.767 13 L CB -0.659 41.391 42.059 -0.016 0.000 0.890 13 L HN 0.110 nan 8.230 nan 0.000 0.434 14 D N -0.777 119.623 120.400 -0.001 0.000 2.123 14 D HA -0.232 4.420 4.640 0.019 0.000 0.196 14 D C 2.177 178.479 176.300 0.004 0.000 0.992 14 D CA 1.609 55.616 54.000 0.012 0.000 0.833 14 D CB -0.077 40.743 40.800 0.033 0.000 0.954 14 D HN 0.571 nan 8.370 nan 0.000 0.455 15 E N -0.095 120.104 120.200 -0.001 0.000 2.106 15 E HA -0.138 4.223 4.350 0.019 0.000 0.192 15 E C 1.921 178.510 176.600 -0.018 0.000 0.984 15 E CA 0.631 57.029 56.400 -0.004 0.000 0.806 15 E CB 0.210 29.908 29.700 -0.004 0.000 0.750 15 E HN 0.064 nan 8.360 nan 0.000 0.458 16 V N 1.525 121.419 119.914 -0.034 0.000 2.270 16 V HA -0.250 3.882 4.120 0.019 0.000 0.245 16 V C 2.514 178.597 176.094 -0.019 0.000 1.043 16 V CA 1.977 64.257 62.300 -0.033 0.000 1.014 16 V CB -0.614 31.180 31.823 -0.047 0.000 0.645 16 V HN 0.279 nan 8.190 nan 0.000 0.447 17 K N 0.116 120.507 120.400 -0.015 0.000 2.059 17 K HA -0.255 4.077 4.320 0.019 0.000 0.212 17 K C 2.104 178.702 176.600 -0.003 0.000 1.050 17 K CA 2.295 58.578 56.287 -0.007 0.000 0.927 17 K CB -0.382 32.116 32.500 -0.002 0.000 0.714 17 K HN 0.440 nan 8.250 nan 0.000 0.447 18 I N 0.821 121.390 120.570 -0.002 0.000 2.142 18 I HA -0.291 3.890 4.170 0.019 0.000 0.240 18 I C 2.592 178.708 176.117 -0.002 0.000 1.078 18 I CA 1.301 62.601 61.300 0.001 0.000 1.343 18 I CB -0.448 37.554 38.000 0.004 0.000 1.046 18 I HN 0.282 nan 8.210 nan 0.000 0.405 19 A N 0.980 123.797 122.820 -0.005 0.000 1.873 19 A HA -0.209 4.122 4.320 0.019 0.000 0.218 19 A C 2.208 179.789 177.584 -0.005 0.000 1.193 19 A CA 1.570 53.604 52.037 -0.006 0.000 0.629 19 A CB -0.818 18.175 19.000 -0.010 0.000 0.826 19 A HN 0.320 nan 8.150 nan 0.000 0.447 20 L N -0.350 120.869 121.223 -0.007 0.000 2.046 20 L HA -0.132 4.219 4.340 0.019 0.000 0.208 20 L C 2.660 179.529 176.870 -0.002 0.000 1.077 20 L CA 1.468 56.305 54.840 -0.005 0.000 0.747 20 L CB -1.482 40.574 42.059 -0.005 0.000 0.896 20 L HN 0.253 nan 8.230 nan 0.000 0.432 21 V N 0.269 120.182 119.914 -0.001 0.000 2.490 21 V HA -0.233 3.898 4.120 0.019 0.000 0.250 21 V C 2.200 178.294 176.094 0.000 0.000 1.061 21 V CA 1.317 63.617 62.300 0.000 0.000 1.064 21 V CB -0.590 31.234 31.823 0.001 0.000 0.670 21 V HN 0.466 nan 8.190 nan 0.000 0.461 22 N N 0.714 119.414 118.700 -0.000 0.000 2.331 22 N HA -0.028 4.724 4.740 0.019 0.000 0.180 22 N C 1.561 177.071 175.510 -0.000 0.000 1.019 22 N CA 1.311 54.361 53.050 0.000 0.000 0.881 22 N CB -0.319 38.168 38.487 -0.000 0.000 0.972 22 N HN 0.492 nan 8.380 nan 0.000 0.435 23 A N 0.052 122.872 122.820 -0.001 0.000 2.259 23 A HA 0.405 4.737 4.320 0.019 0.000 0.208 23 A C 1.284 178.868 177.584 -0.000 0.000 1.201 23 A CA 0.445 52.481 52.037 -0.001 0.000 0.824 23 A CB -0.652 18.347 19.000 -0.003 0.000 0.838 23 A HN 0.244 nan 8.150 nan 0.000 0.485 24 G N -0.015 108.785 108.800 0.000 0.000 2.323 24 G HA2 -0.198 3.774 3.960 0.019 0.000 0.292 24 G HA3 -0.198 3.774 3.960 0.019 0.000 0.292 24 G C -0.063 174.837 174.900 0.001 0.000 1.040 24 G CA 0.339 45.440 45.100 0.001 0.000 0.942 24 G HN 0.396 nan 8.290 nan 0.000 0.506 25 I N 1.781 122.351 120.570 0.001 0.000 2.377 25 I HA 0.160 4.342 4.170 0.019 0.000 0.282 25 I C 1.733 177.851 176.117 0.001 0.000 1.091 25 I CA -0.272 61.029 61.300 0.001 0.000 1.207 25 I CB 0.508 38.508 38.000 0.000 0.000 1.429 25 I HN 0.205 nan 8.210 nan 0.000 0.491 26 V N 2.358 122.273 119.914 0.002 0.000 2.951 26 V HA 0.239 4.370 4.120 0.019 0.000 0.255 26 V C 1.132 177.228 176.094 0.003 0.000 1.088 26 V CA 0.768 63.069 62.300 0.002 0.000 1.109 26 V CB -0.336 31.489 31.823 0.002 0.000 0.724 26 V HN 0.596 nan 8.190 nan 0.000 0.471 27 G N 2.984 111.785 108.800 0.003 0.000 2.857 27 G HA2 0.608 4.580 3.960 0.019 0.000 0.326 27 G HA3 0.608 4.580 3.960 0.019 0.000 0.326 27 G C -0.289 174.614 174.900 0.004 0.000 0.950 27 G CA -0.416 44.686 45.100 0.004 0.000 1.400 27 G HN 0.621 nan 8.290 nan 0.000 0.473 28 M N 0.989 120.592 119.600 0.004 0.000 2.530 28 M HA 0.789 5.281 4.480 0.019 0.000 0.307 28 M C -1.256 175.047 176.300 0.006 0.000 1.161 28 M CA -0.709 54.595 55.300 0.005 0.000 0.903 28 M CB 2.620 35.222 32.600 0.004 0.000 1.711 28 M HN 0.116 nan 8.290 nan 0.000 0.451 29 T N 1.683 116.242 114.554 0.007 0.000 2.876 29 T HA 0.698 5.060 4.350 0.019 0.000 0.289 29 T C -1.606 173.100 174.700 0.009 0.000 1.014 29 T CA -0.481 61.624 62.100 0.008 0.000 0.986 29 T CB 1.614 70.487 68.868 0.007 0.000 1.021 29 T HN 0.630 nan 8.240 nan 0.000 0.458 30 V N 4.615 124.534 119.914 0.009 0.000 2.604 30 V HA 0.788 4.919 4.120 0.019 0.000 0.305 30 V C -0.077 176.024 176.094 0.011 0.000 1.043 30 V CA -0.628 61.678 62.300 0.010 0.000 0.888 30 V CB 1.974 33.802 31.823 0.009 0.000 0.995 30 V HN 1.121 nan 8.190 nan 0.000 0.429 31 S N 2.915 118.624 115.700 0.015 0.000 2.599 31 S HA 0.674 5.156 4.470 0.019 0.000 0.287 31 S C -0.957 173.654 174.600 0.019 0.000 1.105 31 S CA -1.008 57.200 58.200 0.014 0.000 0.899 31 S CB 2.103 65.310 63.200 0.012 0.000 1.100 31 S HN 0.656 nan 8.310 nan 0.000 0.482 32 E N 1.052 121.262 120.200 0.017 0.000 2.167 32 E HA 0.533 4.895 4.350 0.019 0.000 0.284 32 E C -0.099 176.515 176.600 0.023 0.000 1.016 32 E CA -0.799 55.615 56.400 0.022 0.000 0.817 32 E CB 1.481 31.192 29.700 0.019 0.000 1.080 32 E HN 0.622 nan 8.360 nan 0.000 0.397 33 V N 0.487 120.423 119.914 0.037 0.000 3.158 33 V HA 0.651 4.782 4.120 0.019 0.000 0.311 33 V C -0.675 175.461 176.094 0.070 0.000 1.181 33 V CA -1.224 61.103 62.300 0.044 0.000 1.054 33 V CB 2.253 34.109 31.823 0.055 0.000 1.085 33 V HN 0.512 nan 8.190 nan 0.000 0.446 34 R N 0.662 121.217 120.500 0.091 0.000 2.534 34 R HA 0.715 5.066 4.340 0.019 0.000 0.301 34 R C -0.163 176.294 176.300 0.262 0.000 0.961 34 R CA -0.059 56.141 56.100 0.168 0.000 0.871 34 R CB 2.087 32.487 30.300 0.166 0.000 1.170 34 R HN 1.190 nan 8.270 nan 0.000 0.446 35 G N 1.514 110.481 108.800 0.278 0.000 2.417 35 G HA2 0.469 4.441 3.960 0.019 0.000 0.334 35 G HA3 0.469 4.441 3.960 0.019 0.000 0.334 35 G C -1.158 173.938 174.900 0.327 0.000 1.150 35 G CA -0.392 44.883 45.100 0.293 0.000 0.923 35 G HN 0.350 nan 8.290 nan 0.000 0.485 36 F N 0.777 120.780 119.950 0.088 0.000 2.389 36 F HA 0.655 5.187 4.527 0.008 0.000 0.337 36 F C 0.769 176.505 175.800 -0.108 0.000 1.112 36 F CA 0.607 58.517 58.000 -0.150 0.000 1.192 36 F CB 1.518 40.444 39.000 -0.125 0.000 1.185 36 F HN 0.814 nan 8.300 nan 0.000 0.552 37 G N 4.289 112.585 108.800 -0.840 0.000 2.393 37 G HA2 0.304 4.276 3.960 0.019 0.000 0.264 37 G HA3 0.304 4.276 3.960 0.019 0.000 0.264 37 G C -0.426 174.076 174.900 -0.663 0.000 1.221 37 G CA -0.588 44.157 45.100 -0.593 0.000 0.912 37 G HN 0.450 nan 8.290 nan 0.000 0.483 38 R N -1.684 118.603 120.500 -0.356 0.000 3.246 38 R HA 0.596 4.947 4.340 0.019 0.000 0.144 38 R C 1.145 177.355 176.300 -0.150 0.000 0.772 38 R CA 2.297 58.237 56.100 -0.266 0.000 1.364 38 R CB -0.832 29.324 30.300 -0.241 0.000 1.665 38 R HN 2.260 nan 8.270 nan 0.000 0.520 45 R N -0.436 119.968 120.500 -0.160 0.000 2.912 45 R HA 0.603 4.955 4.340 0.019 0.000 0.262 45 R C -0.367 176.149 176.300 0.360 0.000 1.057 45 R CA -0.687 55.473 56.100 0.099 0.000 0.981 45 R CB 0.344 30.681 30.300 0.062 0.000 1.201 45 R HN 0.744 nan 8.270 nan 0.000 0.484 46 Y N 0.054 120.518 120.300 0.273 0.000 3.011 46 Y HA 0.426 4.988 4.550 0.019 0.000 0.231 46 Y C -0.644 175.317 175.900 0.100 0.000 0.983 46 Y CA 0.097 58.322 58.100 0.209 0.000 1.429 46 Y CB 1.046 39.605 38.460 0.166 0.000 1.491 46 Y HN 0.630 nan 8.280 nan 0.000 0.444 47 R N 0.750 121.006 120.500 -0.407 0.000 3.207 47 R HA 0.407 4.758 4.340 0.019 0.000 0.238 47 R C -0.282 175.973 176.300 -0.075 0.000 1.724 47 R CA -0.337 55.611 56.100 -0.254 0.000 1.079 47 R CB 0.233 30.267 30.300 -0.445 0.000 1.503 47 R HN 0.770 nan 8.270 nan 0.000 0.471 48 G N 1.921 110.739 108.800 0.030 0.000 2.292 48 G HA2 -0.307 3.664 3.960 0.019 0.000 0.221 48 G HA3 -0.307 3.664 3.960 0.019 0.000 0.221 48 G C -0.191 174.764 174.900 0.091 0.000 0.657 48 G CA 0.586 45.719 45.100 0.056 0.000 1.036 48 G HN 0.713 nan 8.290 nan 0.000 0.309 49 S N 0.781 116.565 115.700 0.141 0.000 2.686 49 S HA 0.672 5.153 4.470 0.019 0.000 0.270 49 S C 0.556 175.284 174.600 0.213 0.000 1.194 49 S CA 0.236 58.521 58.200 0.143 0.000 0.990 49 S CB 0.625 63.901 63.200 0.127 0.000 1.029 49 S HN 0.999 nan 8.310 nan 0.000 0.560 50 E N 0.272 120.581 120.200 0.181 0.000 2.212 50 E HA 0.606 4.967 4.350 0.019 0.000 0.270 50 E C -0.971 175.765 176.600 0.228 0.000 0.956 50 E CA -0.712 55.804 56.400 0.193 0.000 0.825 50 E CB 0.670 30.407 29.700 0.061 0.000 1.167 50 E HN 0.633 nan 8.360 nan 0.000 0.400 51 Y N -1.917 118.416 120.300 0.056 0.000 2.655 51 Y HA 0.792 5.353 4.550 0.018 0.000 0.336 51 Y C -0.777 175.144 175.900 0.034 0.000 1.154 51 Y CA -1.252 56.875 58.100 0.045 0.000 1.055 51 Y CB 1.655 40.143 38.460 0.047 0.000 1.295 51 Y HN 0.613 nan 8.280 nan 0.000 0.465 52 T N 1.067 115.693 114.554 0.120 0.000 2.887 52 T HA 0.618 4.979 4.350 0.019 0.000 0.288 52 T C -1.936 172.880 174.700 0.193 0.000 1.021 52 T CA -0.664 61.456 62.100 0.033 0.000 1.000 52 T CB 1.379 70.254 68.868 0.013 0.000 1.034 52 T HN 0.963 nan 8.240 nan 0.000 0.467 53 V N 4.833 124.823 119.914 0.127 0.000 2.444 53 V HA 0.511 4.642 4.120 0.019 0.000 0.294 53 V C 0.463 176.592 176.094 0.058 0.000 1.022 53 V CA -0.229 62.175 62.300 0.173 0.000 0.850 53 V CB 1.533 33.495 31.823 0.231 0.000 0.992 53 V HN 1.094 nan 8.190 nan 0.000 0.426 54 E N 4.612 124.845 120.200 0.056 0.000 2.340 54 E HA 0.167 4.529 4.350 0.019 0.000 0.194 54 E C -0.671 175.754 176.600 -0.292 0.000 0.996 54 E CA 0.592 56.897 56.400 -0.157 0.000 0.869 54 E CB 0.482 30.111 29.700 -0.119 0.000 0.835 54 E HN 0.677 nan 8.360 nan 0.000 0.493 55 F N 1.409 121.447 119.950 0.147 0.000 2.382 55 F HA 0.341 4.880 4.527 0.020 0.000 0.361 55 F C -0.328 175.529 175.800 0.095 0.000 1.109 55 F CA -0.728 57.360 58.000 0.147 0.000 1.031 55 F CB 0.943 40.026 39.000 0.139 0.000 1.234 55 F HN -0.240 nan 8.300 nan 0.000 0.445 56 L N 3.390 124.738 121.223 0.209 0.000 2.307 56 L HA 0.379 4.730 4.340 0.019 0.000 0.282 56 L C 0.247 177.200 176.870 0.139 0.000 1.051 56 L CA -1.115 53.810 54.840 0.142 0.000 0.804 56 L CB 0.874 42.982 42.059 0.083 0.000 1.197 56 L HN 0.426 nan 8.230 nan 0.000 0.431 57 Q N 3.005 122.874 119.800 0.116 0.000 2.239 57 Q HA 0.073 4.424 4.340 0.019 0.000 0.286 57 Q C -0.692 175.361 176.000 0.087 0.000 1.102 57 Q CA 0.743 56.604 55.803 0.096 0.000 0.936 57 Q CB 0.773 29.562 28.738 0.084 0.000 1.127 57 Q HN 0.400 nan 8.270 nan 0.000 0.380 58 K N 1.777 122.225 120.400 0.080 0.000 2.395 58 K HA 0.623 4.955 4.320 0.019 0.000 0.245 58 K C -0.820 175.808 176.600 0.048 0.000 1.017 58 K CA -0.604 55.720 56.287 0.061 0.000 0.852 58 K CB 1.575 34.117 32.500 0.070 0.000 1.311 58 K HN 0.379 nan 8.250 nan 0.000 0.452 59 L N 1.337 122.577 121.223 0.029 0.000 2.346 59 L HA 0.508 4.859 4.340 0.019 0.000 0.276 59 L C -0.682 176.204 176.870 0.026 0.000 1.006 59 L CA -0.860 53.993 54.840 0.023 0.000 0.817 59 L CB 1.974 44.037 42.059 0.006 0.000 1.272 59 L HN 0.461 nan 8.230 nan 0.000 0.421 60 K N 4.193 124.613 120.400 0.033 0.000 2.347 60 K HA 0.450 4.781 4.320 0.019 0.000 0.262 60 K C -1.057 175.561 176.600 0.030 0.000 1.052 60 K CA -0.480 55.833 56.287 0.043 0.000 0.946 60 K CB 0.785 33.317 32.500 0.054 0.000 1.220 60 K HN 0.533 nan 8.250 nan 0.000 0.450 61 L N 3.956 125.194 121.223 0.024 0.000 2.319 61 L HA 0.206 4.557 4.340 0.019 0.000 0.280 61 L C -0.101 176.785 176.870 0.028 0.000 1.099 61 L CA 0.116 54.966 54.840 0.018 0.000 0.828 61 L CB 0.944 43.006 42.059 0.005 0.000 1.150 61 L HN 0.642 nan 8.230 nan 0.000 0.442 62 E N 5.439 125.653 120.200 0.023 0.000 2.165 62 E HA 0.527 4.888 4.350 0.019 0.000 0.266 62 E C -0.964 175.647 176.600 0.018 0.000 0.889 62 E CA -0.476 55.939 56.400 0.026 0.000 0.756 62 E CB 2.272 31.986 29.700 0.023 0.000 1.131 62 E HN 0.449 nan 8.360 nan 0.000 0.411 63 I N -0.211 120.370 120.570 0.019 0.000 2.865 63 I HA 0.677 4.858 4.170 0.019 0.000 0.302 63 I C -0.785 175.341 176.117 0.015 0.000 1.140 63 I CA -1.230 60.078 61.300 0.013 0.000 1.021 63 I CB 1.963 39.968 38.000 0.009 0.000 1.233 63 I HN 0.270 nan 8.210 nan 0.000 0.427 64 V N 3.737 123.658 119.914 0.011 0.000 2.555 64 V HA 0.903 5.035 4.120 0.019 0.000 0.302 64 V C -0.298 175.801 176.094 0.009 0.000 1.038 64 V CA -0.343 61.963 62.300 0.011 0.000 0.887 64 V CB 1.106 32.934 31.823 0.010 0.000 0.991 64 V HN 0.973 nan 8.190 nan 0.000 0.434 65 V N 1.404 121.323 119.914 0.009 0.000 3.182 65 V HA 0.790 4.921 4.120 0.019 0.000 0.308 65 V C -0.491 175.607 176.094 0.006 0.000 1.240 65 V CA -0.872 61.432 62.300 0.007 0.000 1.063 65 V CB 1.879 33.706 31.823 0.006 0.000 1.076 65 V HN 0.934 nan 8.190 nan 0.000 0.446 66 E N 0.920 121.123 120.200 0.005 0.000 2.373 66 E HA 0.294 4.655 4.350 0.019 0.000 0.263 66 E C 0.182 176.785 176.600 0.005 0.000 1.073 66 E CA -0.015 56.388 56.400 0.005 0.000 0.894 66 E CB 0.777 30.479 29.700 0.004 0.000 1.008 66 E HN 0.776 nan 8.360 nan 0.000 0.420 67 D N 1.416 121.819 120.400 0.005 0.000 2.149 67 D HA -0.202 4.450 4.640 0.019 0.000 0.198 67 D C 1.586 177.889 176.300 0.004 0.000 0.990 67 D CA 1.653 55.657 54.000 0.006 0.000 0.839 67 D CB -0.244 40.560 40.800 0.006 0.000 0.948 67 D HN 0.496 nan 8.370 nan 0.000 0.460 68 A N 0.633 123.455 122.820 0.003 0.000 1.902 68 A HA -0.231 4.100 4.320 0.019 0.000 0.217 68 A C 2.069 179.654 177.584 0.002 0.000 1.181 68 A CA 1.414 53.453 52.037 0.002 0.000 0.623 68 A CB -0.597 18.404 19.000 0.002 0.000 0.818 68 A HN 0.232 nan 8.150 nan 0.000 0.443 69 Q N -0.434 119.368 119.800 0.002 0.000 2.297 69 Q HA -0.049 4.302 4.340 0.019 0.000 0.204 69 Q C 2.028 178.029 176.000 0.001 0.000 0.962 69 Q CA 0.998 56.802 55.803 0.001 0.000 0.879 69 Q CB -0.333 28.406 28.738 0.001 0.000 0.947 69 Q HN 0.505 nan 8.270 nan 0.000 0.462 70 V N 1.798 121.713 119.914 0.002 0.000 2.220 70 V HA -0.343 3.789 4.120 0.019 0.000 0.250 70 V C 1.532 177.625 176.094 -0.002 0.000 1.056 70 V CA 2.355 64.656 62.300 0.002 0.000 1.016 70 V CB -0.602 31.223 31.823 0.005 0.000 0.639 70 V HN 0.352 nan 8.190 nan 0.000 0.446 71 D N -0.392 120.007 120.400 -0.002 0.000 2.149 71 D HA -0.166 4.486 4.640 0.019 0.000 0.194 71 D C 2.250 178.546 176.300 -0.006 0.000 1.001 71 D CA 1.989 55.986 54.000 -0.005 0.000 0.849 71 D CB -0.504 40.294 40.800 -0.003 0.000 0.939 71 D HN 0.476 nan 8.370 nan 0.000 0.449 72 T N -0.022 114.529 114.554 -0.005 0.000 2.668 72 T HA -0.091 4.271 4.350 0.019 0.000 0.262 72 T C 2.254 176.950 174.700 -0.007 0.000 1.045 72 T CA 1.081 63.178 62.100 -0.006 0.000 1.152 72 T CB -0.502 68.364 68.868 -0.004 0.000 0.864 72 T HN -0.036 nan 8.240 nan 0.000 0.419 73 V N 1.619 121.529 119.914 -0.006 0.000 2.324 73 V HA -0.192 3.939 4.120 0.019 0.000 0.250 73 V C 2.395 178.482 176.094 -0.012 0.000 1.060 73 V CA 1.515 63.811 62.300 -0.007 0.000 1.042 73 V CB -0.758 31.062 31.823 -0.004 0.000 0.650 73 V HN 0.469 nan 8.190 nan 0.000 0.450 74 I N 0.198 120.760 120.570 -0.014 0.000 2.142 74 I HA -0.248 3.933 4.170 0.019 0.000 0.240 74 I C 2.348 178.451 176.117 -0.024 0.000 1.078 74 I CA 1.879 63.167 61.300 -0.021 0.000 1.343 74 I CB -0.563 37.423 38.000 -0.022 0.000 1.046 74 I HN 0.325 nan 8.210 nan 0.000 0.405 75 D N 1.006 121.395 120.400 -0.019 0.000 2.149 75 D HA -0.175 4.476 4.640 0.019 0.000 0.198 75 D C 2.152 178.441 176.300 -0.018 0.000 0.990 75 D CA 1.225 55.215 54.000 -0.018 0.000 0.839 75 D CB -0.232 40.560 40.800 -0.013 0.000 0.948 75 D HN 0.335 nan 8.370 nan 0.000 0.460 76 K N 0.103 120.494 120.400 -0.016 0.000 2.057 76 K HA -0.021 4.311 4.320 0.019 0.000 0.206 76 K C 2.338 178.926 176.600 -0.020 0.000 1.050 76 K CA 0.563 56.841 56.287 -0.015 0.000 0.935 76 K CB -0.077 32.416 32.500 -0.012 0.000 0.715 76 K HN 0.183 nan 8.250 nan 0.000 0.439 77 I N 0.800 121.356 120.570 -0.024 0.000 2.179 77 I HA -0.278 3.904 4.170 0.019 0.000 0.242 77 I C 2.310 178.404 176.117 -0.039 0.000 1.088 77 I CA 0.979 62.260 61.300 -0.032 0.000 1.357 77 I CB -0.336 37.644 38.000 -0.034 0.000 1.051 77 I HN -0.096 nan 8.210 nan 0.000 0.409 78 V N 1.130 121.021 119.914 -0.038 0.000 2.233 78 V HA -0.371 3.761 4.120 0.019 0.000 0.247 78 V C 2.774 178.848 176.094 -0.034 0.000 1.050 78 V CA 2.229 64.505 62.300 -0.040 0.000 1.010 78 V CB -1.179 30.622 31.823 -0.037 0.000 0.637 78 V HN 0.530 nan 8.190 nan 0.000 0.444 79 A N -0.102 122.703 122.820 -0.025 0.000 1.903 79 A HA -0.255 4.076 4.320 0.019 0.000 0.219 79 A C 2.403 179.975 177.584 -0.020 0.000 1.191 79 A CA 2.766 54.792 52.037 -0.019 0.000 0.638 79 A CB -0.953 18.039 19.000 -0.013 0.000 0.823 79 A HN 0.657 nan 8.150 nan 0.000 0.451 80 A N -0.785 122.019 122.820 -0.026 0.000 1.898 80 A HA 0.234 4.566 4.320 0.019 0.000 0.216 80 A C 2.417 179.971 177.584 -0.050 0.000 1.181 80 A CA 2.104 54.123 52.037 -0.030 0.000 0.620 80 A CB -0.796 18.185 19.000 -0.032 0.000 0.819 80 A HN 1.140 nan 8.150 nan 0.000 0.442 81 A N -0.297 122.485 122.820 -0.063 0.000 2.095 81 A HA 0.171 4.502 4.320 0.019 0.000 0.212 81 A C 1.465 178.996 177.584 -0.088 0.000 1.162 81 A CA 0.427 52.404 52.037 -0.100 0.000 0.753 81 A CB -0.266 18.675 19.000 -0.097 0.000 0.840 81 A HN 0.645 nan 8.150 nan 0.000 0.468 82 R N 0.501 120.971 120.500 -0.051 0.000 2.641 82 R HA 0.304 4.655 4.340 0.019 0.000 0.269 82 R C -0.029 176.268 176.300 -0.005 0.000 1.074 82 R CA 1.009 57.090 56.100 -0.031 0.000 1.133 82 R CB 0.183 30.469 30.300 -0.024 0.000 1.029 82 R HN 0.143 nan 8.270 nan 0.000 0.488 83 T N -1.030 113.532 114.554 0.013 0.000 3.475 83 T HA 0.279 4.640 4.350 0.019 0.000 0.310 83 T C 1.023 175.745 174.700 0.036 0.000 0.963 83 T CA 0.108 62.237 62.100 0.048 0.000 0.985 83 T CB 0.411 69.343 68.868 0.106 0.000 1.198 83 T HN 0.934 nan 8.240 nan 0.000 0.508 84 G N 2.325 111.135 108.800 0.017 0.000 3.548 84 G HA2 -0.330 3.642 3.960 0.019 0.000 0.224 84 G HA3 -0.330 3.642 3.960 0.019 0.000 0.224 84 G C 0.142 175.046 174.900 0.008 0.000 1.351 84 G CA 0.467 45.574 45.100 0.010 0.000 0.905 84 G HN 1.050 nan 8.290 nan 0.000 0.561 85 E N 3.256 123.465 120.200 0.015 0.000 2.312 85 E HA 0.491 4.852 4.350 0.019 0.000 0.259 85 E C 1.319 177.922 176.600 0.006 0.000 1.122 85 E CA -0.465 55.941 56.400 0.009 0.000 0.922 85 E CB 0.759 30.466 29.700 0.012 0.000 1.109 85 E HN 1.280 nan 8.360 nan 0.000 0.442 86 I N -2.494 118.074 120.570 -0.003 0.000 2.892 86 I HA 0.383 4.565 4.170 0.019 0.000 0.287 86 I C 0.979 177.094 176.117 -0.004 0.000 1.205 86 I CA 0.693 61.987 61.300 -0.010 0.000 1.409 86 I CB 0.143 38.129 38.000 -0.023 0.000 1.367 86 I HN 0.763 nan 8.210 nan 0.000 0.597 87 G N 3.102 111.897 108.800 -0.008 0.000 2.176 87 G HA2 -0.224 3.747 3.960 0.019 0.000 0.232 87 G HA3 -0.224 3.747 3.960 0.019 0.000 0.232 87 G C 0.470 175.371 174.900 0.002 0.000 0.986 87 G CA 0.266 45.367 45.100 0.001 0.000 0.643 87 G HN 0.785 nan 8.290 nan 0.000 0.522 88 D N 0.863 121.258 120.400 -0.009 0.000 2.178 88 D HA 0.282 4.933 4.640 0.019 0.000 0.201 88 D C 1.836 178.113 176.300 -0.039 0.000 0.980 88 D CA 2.599 56.584 54.000 -0.025 0.000 0.842 88 D CB -0.060 40.723 40.800 -0.027 0.000 0.948 88 D HN 1.676 nan 8.370 nan 0.000 0.472 89 G N 0.319 109.099 108.800 -0.033 0.000 2.466 89 G HA2 -0.094 3.877 3.960 0.019 0.000 0.316 89 G HA3 -0.094 3.877 3.960 0.019 0.000 0.316 89 G C -1.020 173.831 174.900 -0.082 0.000 1.270 89 G CA -0.181 44.897 45.100 -0.038 0.000 0.982 89 G HN 0.329 nan 8.290 nan 0.000 0.506 90 K N -1.433 118.889 120.400 -0.130 0.000 2.533 90 K HA 0.813 5.145 4.320 0.019 0.000 0.272 90 K C -1.224 175.147 176.600 -0.383 0.000 0.985 90 K CA -1.156 54.963 56.287 -0.280 0.000 0.876 90 K CB 2.298 34.571 32.500 -0.377 0.000 1.452 90 K HN 0.715 nan 8.250 nan 0.000 0.439 91 I N 1.468 121.737 120.570 -0.502 0.000 2.478 91 I HA 0.370 4.552 4.170 0.019 0.000 0.287 91 I C -1.349 174.472 176.117 -0.494 0.000 1.042 91 I CA -0.856 60.218 61.300 -0.376 0.000 1.067 91 I CB 1.272 39.167 38.000 -0.174 0.000 1.233 91 I HN 0.451 nan 8.210 nan 0.000 0.431 92 F N 5.513 125.465 119.950 0.004 0.000 2.427 92 F HA 0.521 5.054 4.527 0.010 0.000 0.346 92 F C 0.071 175.872 175.800 0.003 0.000 1.120 92 F CA -0.945 57.058 58.000 0.005 0.000 1.033 92 F CB 1.674 40.679 39.000 0.007 0.000 1.126 92 F HN -0.005 nan 8.300 nan 0.000 0.462 93 V N 2.957 122.968 119.914 0.161 0.000 2.398 93 V HA 0.674 4.806 4.120 0.019 0.000 0.286 93 V C -0.306 175.842 176.094 0.091 0.000 1.026 93 V CA -0.509 61.848 62.300 0.095 0.000 0.868 93 V CB 1.433 33.287 31.823 0.052 0.000 0.982 93 V HN 0.862 nan 8.190 nan 0.000 0.443 94 S N 5.911 121.652 115.700 0.067 0.000 2.595 94 S HA 0.783 5.265 4.470 0.019 0.000 0.281 94 S C -3.157 171.460 174.600 0.029 0.000 1.117 94 S CA -1.588 56.639 58.200 0.045 0.000 0.873 94 S CB 2.847 66.069 63.200 0.037 0.000 1.108 94 S HN 0.485 nan 8.310 nan 0.000 0.477 95 P HA 0.526 nan 4.420 nan 0.000 0.276 95 P C -1.132 176.174 177.300 0.010 0.000 1.244 95 P CA -0.553 62.556 63.100 0.014 0.000 0.801 95 P CB 0.920 32.626 31.700 0.011 0.000 1.006 96 V N 1.738 121.657 119.914 0.009 0.000 2.668 96 V HA 0.125 4.256 4.120 0.019 0.000 0.304 96 V C 0.430 176.527 176.094 0.005 0.000 1.071 96 V CA -0.290 62.014 62.300 0.006 0.000 0.894 96 V CB 1.756 33.583 31.823 0.007 0.000 1.008 96 V HN 0.414 nan 8.190 nan 0.000 0.425 97 D N 2.029 122.430 120.400 0.003 0.000 2.120 97 D HA 0.027 4.678 4.640 0.019 0.000 0.202 97 D C 0.740 177.041 176.300 0.002 0.000 0.972 97 D CA 1.242 55.244 54.000 0.002 0.000 0.837 97 D CB 0.361 41.162 40.800 0.001 0.000 0.989 97 D HN 0.819 nan 8.370 nan 0.000 0.469 98 Q N -1.239 118.562 119.800 0.002 0.000 2.522 98 Q HA 0.490 4.841 4.340 0.019 0.000 0.285 98 Q C -1.315 174.686 176.000 0.002 0.000 0.982 98 Q CA -0.904 54.900 55.803 0.002 0.000 0.805 98 Q CB 1.613 30.352 28.738 0.001 0.000 1.457 98 Q HN 0.014 nan 8.270 nan 0.000 0.394 99 T N -0.620 113.935 114.554 0.002 0.000 2.841 99 T HA 0.794 5.155 4.350 0.019 0.000 0.283 99 T C -0.667 174.034 174.700 0.001 0.000 1.000 99 T CA -0.577 61.524 62.100 0.002 0.000 0.977 99 T CB 0.830 69.700 68.868 0.003 0.000 0.979 99 T HN 0.460 nan 8.240 nan 0.000 0.446 100 I N 1.490 122.060 120.570 0.001 0.000 2.608 100 I HA 0.583 4.765 4.170 0.019 0.000 0.295 100 I C 0.024 176.141 176.117 0.001 0.000 1.049 100 I CA -1.055 60.245 61.300 0.001 0.000 1.063 100 I CB 2.253 40.253 38.000 0.000 0.000 1.248 100 I HN 0.689 nan 8.210 nan 0.000 0.424 101 R N 4.477 124.978 120.500 0.001 0.000 2.265 101 R HA 0.558 4.909 4.340 0.019 0.000 0.319 101 R C 0.407 176.707 176.300 0.000 0.000 1.006 101 R CA -0.287 55.813 56.100 0.001 0.000 0.880 101 R CB 0.784 31.084 30.300 0.001 0.000 1.077 101 R HN 0.729 nan 8.270 nan 0.000 0.454 102 I N 3.196 123.767 120.570 0.000 0.000 2.353 102 I HA -0.175 4.006 4.170 0.019 0.000 0.248 102 I C 2.375 178.492 176.117 0.000 0.000 1.119 102 I CA 0.934 62.234 61.300 0.000 0.000 1.417 102 I CB -0.191 37.809 38.000 -0.000 0.000 1.078 102 I HN 0.685 nan 8.210 nan 0.000 0.421 103 R N 0.604 121.104 120.500 0.000 0.000 2.120 103 R HA -0.172 4.179 4.340 0.019 0.000 0.234 103 R C 2.184 178.485 176.300 0.000 0.000 1.123 103 R CA 2.123 58.223 56.100 0.000 0.000 0.975 103 R CB -0.040 30.261 30.300 0.001 0.000 0.866 103 R HN 0.526 nan 8.270 nan 0.000 0.446 104 T N -6.064 108.490 114.554 0.000 0.000 3.019 104 T HA 0.259 4.621 4.350 0.019 0.000 0.247 104 T C 1.176 175.876 174.700 0.000 0.000 0.992 104 T CA 0.530 62.630 62.100 0.000 0.000 1.036 104 T CB 0.966 69.834 68.868 0.001 0.000 1.063 104 T HN 0.300 nan 8.240 nan 0.000 0.476 105 G N 1.455 110.255 108.800 0.000 0.000 2.144 105 G HA2 -0.173 3.799 3.960 0.019 0.000 0.218 105 G HA3 -0.173 3.799 3.960 0.019 0.000 0.218 105 G C -0.350 174.550 174.900 0.000 0.000 0.988 105 G CA -0.111 44.989 45.100 0.000 0.000 0.659 105 G HN 0.654 nan 8.290 nan 0.000 0.522 106 E N 0.819 121.019 120.200 0.001 0.000 2.220 106 E HA 0.377 4.738 4.350 0.019 0.000 0.272 106 E C 0.194 176.795 176.600 0.001 0.000 1.099 106 E CA -0.035 56.365 56.400 0.001 0.000 0.907 106 E CB 0.465 30.166 29.700 0.001 0.000 1.022 106 E HN 0.144 nan 8.360 nan 0.000 0.428 107 K N 2.499 122.899 120.400 0.001 0.000 2.297 107 K HA 0.194 4.525 4.320 0.019 0.000 0.286 107 K C -0.405 176.195 176.600 0.001 0.000 1.053 107 K CA -0.344 55.944 56.287 0.001 0.000 0.940 107 K CB 0.479 32.979 32.500 0.001 0.000 1.019 107 K HN 0.233 nan 8.250 nan 0.000 0.475 108 N N 1.505 120.206 118.700 0.002 0.000 2.392 108 N HA 0.683 5.434 4.740 0.019 0.000 0.283 108 N C -1.663 173.848 175.510 0.002 0.000 1.003 108 N CA -0.314 52.737 53.050 0.002 0.000 0.892 108 N CB 1.551 40.039 38.487 0.002 0.000 1.193 108 N HN 0.585 nan 8.380 nan 0.000 0.487 109 A N 2.182 125.004 122.820 0.002 0.000 2.609 109 A HA 0.711 5.042 4.320 0.019 0.000 0.291 109 A C -1.182 176.403 177.584 0.002 0.000 1.096 109 A CA -0.592 51.446 52.037 0.002 0.000 0.684 109 A CB 0.667 19.668 19.000 0.002 0.000 1.282 109 A HN 0.644 nan 8.150 nan 0.000 0.412 110 D N 0.000 120.401 120.400 0.002 0.000 6.856 110 D HA 0.000 4.651 4.640 0.019 0.000 0.175 110 D CA 0.000 54.002 54.000 0.003 0.000 0.868 110 D CB 0.000 40.801 40.800 0.002 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683