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 2pk6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 0.632 120.446 119.800 0.023 0.000 2.322 2 Q HA 0.698 5.039 4.340 0.000 0.000 0.265 2 Q C -1.186 174.832 176.000 0.030 0.000 0.985 2 Q CA -0.668 55.150 55.803 0.024 0.000 0.849 2 Q CB 1.126 29.884 28.738 0.034 0.000 1.274 2 Q HN 0.394 nan 8.270 nan 0.000 0.449 3 I N 3.948 124.532 120.570 0.023 0.000 2.382 3 I HA 0.279 4.449 4.170 0.000 0.000 0.286 3 I C 0.365 176.498 176.117 0.027 0.000 1.002 3 I CA -0.714 60.602 61.300 0.027 0.000 1.135 3 I CB 1.847 39.852 38.000 0.009 0.000 1.288 3 I HN 0.723 nan 8.210 nan 0.000 0.448 4 T N 3.438 118.029 114.554 0.062 0.000 2.788 4 T HA 0.497 4.847 4.350 0.000 0.000 0.280 4 T C 0.456 175.139 174.700 -0.028 0.000 0.984 4 T CA -0.550 61.577 62.100 0.045 0.000 0.972 4 T CB 1.294 70.301 68.868 0.231 0.000 1.039 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.510 120.574 121.223 -0.232 0.000 3.014 5 L HA 0.337 4.678 4.340 0.000 0.000 0.263 5 L C 1.085 177.786 176.870 -0.282 0.000 1.207 5 L CA -0.561 54.132 54.840 -0.245 0.000 1.017 5 L CB -0.145 41.752 42.059 -0.269 0.000 1.360 5 L HN 0.751 nan 8.230 nan 0.000 0.560 6 W N 1.079 122.373 121.300 -0.009 0.000 2.425 6 W HA -0.035 4.622 4.660 -0.004 0.000 0.277 6 W C 1.035 177.548 176.519 -0.010 0.000 1.231 6 W CA 0.338 57.677 57.345 -0.010 0.000 1.248 6 W CB 0.000 29.456 29.460 -0.007 0.000 1.117 6 W HN -0.019 nan 8.180 nan 0.000 0.568 7 K N -0.116 120.389 120.400 0.175 0.000 2.306 7 K HA 0.432 4.752 4.320 0.000 0.000 0.236 7 K C -0.088 176.534 176.600 0.036 0.000 1.013 7 K CA -1.148 55.195 56.287 0.093 0.000 0.857 7 K CB 1.329 33.882 32.500 0.088 0.000 1.214 7 K HN -0.340 nan 8.250 nan 0.000 0.449 8 R N 2.145 122.658 120.500 0.020 0.000 2.538 8 R HA 0.027 4.367 4.340 0.000 0.000 0.282 8 R C -1.955 174.347 176.300 0.003 0.000 1.009 8 R CA -1.016 55.085 56.100 0.001 0.000 1.063 8 R CB -0.088 30.212 30.300 0.000 0.000 0.945 8 R HN 0.324 nan 8.270 nan 0.000 0.414 9 P HA 0.048 nan 4.420 nan 0.000 0.237 9 P C -0.738 176.560 177.300 -0.004 0.000 1.788 9 P CA 0.206 63.303 63.100 -0.005 0.000 1.061 9 P CB 0.110 31.800 31.700 -0.016 0.000 1.967 10 L N 2.944 124.169 121.223 0.003 0.000 2.326 10 L HA 0.458 4.799 4.340 0.000 0.000 0.278 10 L C 0.888 177.761 176.870 0.005 0.000 1.092 10 L CA -0.734 54.108 54.840 0.002 0.000 0.810 10 L CB 1.478 43.539 42.059 0.004 0.000 1.153 10 L HN 0.119 nan 8.230 nan 0.000 0.439 11 V N -0.799 119.117 119.914 0.003 0.000 3.102 11 V HA 0.603 4.724 4.120 0.000 0.000 0.312 11 V C -0.137 175.961 176.094 0.007 0.000 1.135 11 V CA -0.684 61.620 62.300 0.007 0.000 1.022 11 V CB 1.890 33.716 31.823 0.005 0.000 1.056 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.022 118.583 114.554 0.012 0.000 2.817 12 T HA 0.678 5.028 4.350 0.000 0.000 0.293 12 T C 0.015 174.723 174.700 0.013 0.000 0.964 12 T CA 0.093 62.199 62.100 0.010 0.000 1.085 12 T CB 0.484 69.359 68.868 0.012 0.000 0.921 12 T HN 0.906 nan 8.240 nan 0.000 0.502 13 I N -0.199 120.376 120.570 0.008 0.000 2.910 13 I HA 0.780 4.950 4.170 0.000 0.000 0.310 13 I C -0.542 175.578 176.117 0.004 0.000 1.043 13 I CA -1.314 59.992 61.300 0.009 0.000 1.053 13 I CB 2.075 40.077 38.000 0.004 0.000 1.242 13 I HN 0.345 nan 8.210 nan 0.000 0.452 14 K N 4.452 124.855 120.400 0.005 0.000 2.413 14 K HA 0.705 5.026 4.320 0.000 0.000 0.257 14 K C -1.779 174.817 176.600 -0.006 0.000 0.946 14 K CA -0.656 55.630 56.287 -0.001 0.000 0.823 14 K CB 2.054 34.555 32.500 0.001 0.000 1.109 14 K HN 0.815 nan 8.250 nan 0.000 0.427 15 I N 2.644 123.205 120.570 -0.015 0.000 2.644 15 I HA 0.368 4.538 4.170 0.000 0.000 0.291 15 I C 0.213 176.310 176.117 -0.033 0.000 1.180 15 I CA 0.005 61.290 61.300 -0.025 0.000 1.040 15 I CB 1.849 39.830 38.000 -0.031 0.000 1.255 15 I HN 0.865 nan 8.210 nan 0.000 0.422 16 G N 4.666 113.444 108.800 -0.036 0.000 2.305 16 G HA2 -0.134 3.827 3.960 0.000 0.000 0.287 16 G HA3 -0.134 3.827 3.960 0.000 0.000 0.287 16 G C 1.036 175.920 174.900 -0.027 0.000 1.036 16 G CA 0.533 45.610 45.100 -0.039 0.000 0.887 16 G HN 2.097 nan 8.290 nan 0.000 0.505 17 G N -2.375 106.413 108.800 -0.019 0.000 2.189 17 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 17 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 17 G C 0.237 175.129 174.900 -0.014 0.000 0.975 17 G CA 1.287 46.379 45.100 -0.014 0.000 0.644 17 G HN 1.161 nan 8.290 nan 0.000 0.537 18 Q N -0.493 119.297 119.800 -0.017 0.000 2.345 18 Q HA 0.666 5.007 4.340 0.000 0.000 0.268 18 Q C 0.385 176.377 176.000 -0.013 0.000 1.054 18 Q CA -0.670 55.124 55.803 -0.015 0.000 0.835 18 Q CB 1.798 30.524 28.738 -0.020 0.000 1.339 18 Q HN 0.380 nan 8.270 nan 0.000 0.447 19 L N 1.742 122.960 121.223 -0.009 0.000 2.326 19 L HA 0.471 4.812 4.340 0.000 0.000 0.278 19 L C 0.323 177.188 176.870 -0.009 0.000 1.092 19 L CA -0.116 54.721 54.840 -0.006 0.000 0.810 19 L CB 0.530 42.587 42.059 -0.003 0.000 1.153 19 L HN 0.309 nan 8.230 nan 0.000 0.439 20 K N 1.991 122.387 120.400 -0.008 0.000 2.480 20 K HA 0.470 4.790 4.320 0.000 0.000 0.258 20 K C -1.188 175.408 176.600 -0.006 0.000 0.990 20 K CA -1.059 55.223 56.287 -0.009 0.000 0.857 20 K CB 2.340 34.832 32.500 -0.014 0.000 1.384 20 K HN 0.348 nan 8.250 nan 0.000 0.446 21 E N 0.800 120.997 120.200 -0.006 0.000 2.266 21 E HA 0.562 4.913 4.350 0.000 0.000 0.277 21 E C -0.925 175.672 176.600 -0.006 0.000 1.018 21 E CA -0.422 55.976 56.400 -0.004 0.000 0.840 21 E CB 1.887 31.585 29.700 -0.003 0.000 1.082 21 E HN 0.671 nan 8.360 nan 0.000 0.395 22 A N 2.241 125.058 122.820 -0.005 0.000 2.594 22 A HA 0.598 4.918 4.320 0.000 0.000 0.291 22 A C -1.577 176.002 177.584 -0.008 0.000 1.105 22 A CA -0.700 51.333 52.037 -0.007 0.000 0.694 22 A CB 1.271 20.266 19.000 -0.007 0.000 1.291 22 A HN 0.407 nan 8.150 nan 0.000 0.410 23 L N 0.976 122.192 121.223 -0.011 0.000 2.282 23 L HA 0.589 4.929 4.340 0.000 0.000 0.288 23 L C -0.851 176.010 176.870 -0.016 0.000 1.033 23 L CA -0.337 54.495 54.840 -0.013 0.000 0.807 23 L CB 0.979 43.028 42.059 -0.016 0.000 1.209 23 L HN 0.593 nan 8.230 nan 0.000 0.423 24 L N 4.935 126.148 121.223 -0.017 0.000 2.385 24 L HA 0.269 4.610 4.340 0.000 0.000 0.281 24 L C -0.452 176.404 176.870 -0.023 0.000 1.106 24 L CA 0.049 54.876 54.840 -0.021 0.000 0.856 24 L CB 0.264 42.308 42.059 -0.025 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 2.012 122.399 120.400 -0.022 0.000 2.420 25 D HA 0.098 4.739 4.640 0.000 0.000 0.255 25 D C 1.136 177.423 176.300 -0.022 0.000 1.185 25 D CA -0.402 53.584 54.000 -0.024 0.000 0.904 25 D CB 1.398 42.184 40.800 -0.024 0.000 1.102 25 D HN 0.572 nan 8.370 nan 0.000 0.534 26 T N -0.327 114.213 114.554 -0.022 0.000 3.051 26 T HA 0.027 4.377 4.350 0.000 0.000 0.269 26 T C 1.699 176.389 174.700 -0.017 0.000 1.127 26 T CA 0.680 62.770 62.100 -0.017 0.000 1.107 26 T CB 0.072 68.932 68.868 -0.013 0.000 0.898 26 T HN 0.292 nan 8.240 nan 0.000 0.517 27 G N 0.622 109.408 108.800 -0.024 0.000 2.920 27 G HA2 0.483 4.443 3.960 0.000 0.000 0.208 27 G HA3 0.483 4.443 3.960 0.000 0.000 0.208 27 G C 0.444 175.328 174.900 -0.026 0.000 1.159 27 G CA 0.032 45.116 45.100 -0.026 0.000 0.784 27 G HN 0.812 nan 8.290 nan 0.000 0.535 28 A N 0.457 123.264 122.820 -0.022 0.000 2.271 28 A HA 0.530 4.851 4.320 0.000 0.000 0.317 28 A C 0.677 178.254 177.584 -0.011 0.000 1.245 28 A CA -0.500 51.525 52.037 -0.021 0.000 0.857 28 A CB 0.883 19.871 19.000 -0.020 0.000 1.175 28 A HN 0.041 nan 8.150 nan 0.000 0.512 29 D N 1.010 121.406 120.400 -0.007 0.000 2.144 29 D HA -0.058 4.582 4.640 0.000 0.000 0.199 29 D C 0.087 176.391 176.300 0.007 0.000 0.984 29 D CA 1.584 55.586 54.000 0.003 0.000 0.834 29 D CB 0.271 41.076 40.800 0.009 0.000 0.955 29 D HN 0.636 nan 8.370 nan 0.000 0.465 30 D N -0.797 119.607 120.400 0.007 0.000 2.497 30 D HA 0.286 4.926 4.640 0.000 0.000 0.243 30 D C -0.405 175.902 176.300 0.010 0.000 1.039 30 D CA -0.378 53.631 54.000 0.015 0.000 1.052 30 D CB 1.546 42.360 40.800 0.023 0.000 1.344 30 D HN -0.276 nan 8.370 nan 0.000 0.553 31 T N 0.487 115.052 114.554 0.017 0.000 2.771 31 T HA 0.448 4.798 4.350 0.000 0.000 0.281 31 T C -0.648 174.062 174.700 0.017 0.000 0.982 31 T CA -0.516 61.592 62.100 0.013 0.000 0.978 31 T CB 1.258 70.135 68.868 0.016 0.000 0.930 31 T HN 0.109 nan 8.240 nan 0.000 0.447 32 V N 5.973 125.891 119.914 0.006 0.000 2.577 32 V HA 0.618 4.738 4.120 0.000 0.000 0.303 32 V C -1.483 174.608 176.094 -0.005 0.000 1.042 32 V CA -0.855 61.448 62.300 0.005 0.000 0.872 32 V CB 1.206 33.030 31.823 0.002 0.000 0.998 32 V HN 0.714 nan 8.190 nan 0.000 0.423 33 I N 4.527 125.092 120.570 -0.007 0.000 2.646 33 I HA 0.513 4.683 4.170 0.000 0.000 0.299 33 I C 0.470 176.571 176.117 -0.027 0.000 1.036 33 I CA -0.685 60.603 61.300 -0.020 0.000 1.074 33 I CB 2.000 39.983 38.000 -0.028 0.000 1.258 33 I HN 0.675 nan 8.210 nan 0.000 0.430 34 E N 3.126 123.308 120.200 -0.030 0.000 2.438 34 E HA -0.020 4.330 4.350 0.000 0.000 0.261 34 E C -0.193 176.380 176.600 -0.045 0.000 1.103 34 E CA -0.223 56.157 56.400 -0.033 0.000 0.959 34 E CB 0.458 30.140 29.700 -0.028 0.000 0.958 34 E HN 0.290 nan 8.360 nan 0.000 0.447 35 E N 2.050 122.222 120.200 -0.047 0.000 2.765 35 E HA -0.103 4.248 4.350 0.000 0.000 0.256 35 E C 0.045 176.607 176.600 -0.063 0.000 0.935 35 E CA 1.091 57.455 56.400 -0.059 0.000 0.954 35 E CB -0.063 29.607 29.700 -0.051 0.000 0.908 35 E HN 0.407 nan 8.360 nan 0.000 0.500 36 M N -0.790 118.759 119.600 -0.085 0.000 2.949 36 M HA 0.332 4.812 4.480 0.000 0.000 0.270 36 M C -0.731 175.492 176.300 -0.127 0.000 1.221 36 M CA -0.988 54.257 55.300 -0.092 0.000 0.818 36 M CB 1.916 34.460 32.600 -0.094 0.000 1.635 36 M HN 0.108 nan 8.290 nan 0.000 0.492 37 S N 1.182 116.812 115.700 -0.117 0.000 2.452 37 S HA 0.743 5.214 4.470 0.000 0.000 0.284 37 S C -1.057 173.419 174.600 -0.206 0.000 1.171 37 S CA -0.607 57.516 58.200 -0.128 0.000 1.064 37 S CB 0.135 63.295 63.200 -0.066 0.000 0.967 37 S HN 0.608 nan 8.310 nan 0.000 0.484 38 L N 5.708 126.716 121.223 -0.357 0.000 2.341 38 L HA 0.639 4.980 4.340 0.000 0.000 0.267 38 L C -1.973 174.758 176.870 -0.231 0.000 1.009 38 L CA -2.262 52.309 54.840 -0.449 0.000 0.819 38 L CB 2.288 43.766 42.059 -0.969 0.000 1.323 38 L HN 0.559 nan 8.230 nan 0.000 0.425 39 P HA 0.453 nan 4.420 nan 0.000 0.276 39 P C -0.075 177.348 177.300 0.205 0.000 1.244 39 P CA 0.157 63.295 63.100 0.063 0.000 0.801 39 P CB 1.448 33.171 31.700 0.039 0.000 1.006 40 G N 1.046 109.972 108.800 0.210 0.000 2.660 40 G HA2 -0.129 3.831 3.960 0.000 0.000 0.247 40 G HA3 -0.129 3.831 3.960 0.000 0.000 0.247 40 G C -0.830 174.226 174.900 0.260 0.000 1.328 40 G CA -0.869 44.356 45.100 0.208 0.000 0.884 40 G HN 0.704 nan 8.290 nan 0.000 0.531 41 R N -0.129 120.457 120.500 0.143 0.000 2.531 41 R HA 0.543 4.883 4.340 0.000 0.000 0.273 41 R C 0.390 176.679 176.300 -0.017 0.000 1.070 41 R CA 0.063 56.185 56.100 0.037 0.000 1.112 41 R CB 0.842 31.106 30.300 -0.059 0.000 1.049 41 R HN 0.711 nan 8.270 nan 0.000 0.508 42 W N 1.357 122.476 121.300 -0.303 0.000 2.820 42 W HA 0.529 5.189 4.660 0.001 0.000 0.350 42 W C -1.124 175.237 176.519 -0.264 0.000 1.116 42 W CA -1.090 55.944 57.345 -0.518 0.000 1.146 42 W CB 0.650 29.515 29.460 -0.991 0.000 1.433 42 W HN 0.498 nan 8.180 nan 0.000 0.561 43 K N 1.385 121.789 120.400 0.008 0.000 2.350 43 K HA 0.658 4.978 4.320 0.000 0.000 0.241 43 K C -2.799 173.916 176.600 0.192 0.000 0.994 43 K CA -1.921 54.334 56.287 -0.053 0.000 0.839 43 K CB 2.183 34.651 32.500 -0.054 0.000 1.244 43 K HN 0.051 nan 8.250 nan 0.000 0.443 44 P HA 0.254 nan 4.420 nan 0.000 0.282 44 P C -1.388 175.992 177.300 0.132 0.000 1.249 44 P CA -0.438 62.790 63.100 0.214 0.000 0.806 44 P CB 1.223 32.995 31.700 0.120 0.000 0.984 45 K N 1.899 122.380 120.400 0.135 0.000 2.542 45 K HA 0.549 4.870 4.320 0.000 0.000 0.259 45 K C -1.213 175.449 176.600 0.103 0.000 0.932 45 K CA -0.426 55.920 56.287 0.099 0.000 0.820 45 K CB 1.578 34.132 32.500 0.089 0.000 1.345 45 K HN 0.306 nan 8.250 nan 0.000 0.432 46 M N 5.496 125.163 119.600 0.111 0.000 2.294 46 M HA 0.488 4.968 4.480 0.000 0.000 0.335 46 M C -0.686 175.745 176.300 0.219 0.000 1.079 46 M CA -0.827 54.571 55.300 0.163 0.000 0.982 46 M CB 1.197 33.880 32.600 0.139 0.000 1.651 46 M HN 0.707 nan 8.290 nan 0.000 0.437 47 I N -0.186 120.509 120.570 0.210 0.000 2.689 47 I HA 0.968 5.139 4.170 0.000 0.000 0.299 47 I C -0.213 175.865 176.117 -0.065 0.000 1.059 47 I CA -0.806 60.560 61.300 0.110 0.000 1.055 47 I CB 2.296 40.315 38.000 0.032 0.000 1.243 47 I HN 0.645 nan 8.210 nan 0.000 0.425 48 G N 2.515 111.081 108.800 -0.390 0.000 2.513 48 G HA2 0.739 4.699 3.960 0.000 0.000 0.317 48 G HA3 0.739 4.699 3.960 0.000 0.000 0.317 48 G C -0.690 173.877 174.900 -0.555 0.000 1.277 48 G CA -0.593 43.832 45.100 -1.125 0.000 0.955 48 G HN 1.071 nan 8.290 nan 0.000 0.484 49 G N 0.179 108.707 108.800 -0.454 0.000 3.243 49 G HA2 0.430 4.391 3.960 0.000 0.000 0.248 49 G HA3 0.430 4.391 3.960 0.000 0.000 0.248 49 G C 0.631 175.411 174.900 -0.201 0.000 1.267 49 G CA -0.465 44.487 45.100 -0.245 0.000 0.906 49 G HN 0.578 nan 8.290 nan 0.000 0.592 50 I N 0.538 121.034 120.570 -0.124 0.000 2.454 50 I HA 0.055 4.225 4.170 0.000 0.000 0.254 50 I C 2.278 178.351 176.117 -0.073 0.000 1.156 50 I CA 2.123 63.371 61.300 -0.086 0.000 1.433 50 I CB 0.079 38.043 38.000 -0.061 0.000 1.082 50 I HN 0.451 nan 8.210 nan 0.000 0.432 51 G N -1.003 107.751 108.800 -0.077 0.000 3.126 51 G HA2 0.539 4.500 3.960 0.000 0.000 0.224 51 G HA3 0.539 4.500 3.960 0.000 0.000 0.224 51 G C 0.615 175.495 174.900 -0.033 0.000 1.142 51 G CA 0.383 45.456 45.100 -0.044 0.000 0.759 51 G HN 0.749 nan 8.290 nan 0.000 0.550 52 G N -0.702 108.045 108.800 -0.089 0.000 2.250 52 G HA2 0.171 4.131 3.960 0.000 0.000 0.252 52 G HA3 0.171 4.131 3.960 0.000 0.000 0.252 52 G C -1.318 173.461 174.900 -0.203 0.000 1.325 52 G CA -1.058 44.022 45.100 -0.033 0.000 1.091 52 G HN 0.175 nan 8.290 nan 0.000 0.476 53 F N 0.873 120.824 119.950 0.003 0.000 2.492 53 F HA 0.829 5.356 4.527 0.001 0.000 0.327 53 F C 0.926 176.729 175.800 0.004 0.000 1.079 53 F CA -0.458 57.545 58.000 0.005 0.000 0.967 53 F CB 1.948 40.953 39.000 0.007 0.000 1.169 53 F HN 0.642 nan 8.300 nan 0.000 0.472 54 I N -1.099 119.565 120.570 0.156 0.000 2.934 54 I HA 0.590 4.760 4.170 0.000 0.000 0.306 54 I C -1.375 174.807 176.117 0.108 0.000 1.110 54 I CA -1.161 60.199 61.300 0.100 0.000 1.019 54 I CB 2.402 40.426 38.000 0.039 0.000 1.227 54 I HN 0.379 nan 8.210 nan 0.000 0.434 55 K N 3.131 123.577 120.400 0.076 0.000 2.172 55 K HA 0.682 5.002 4.320 0.000 0.000 0.276 55 K C -0.693 175.926 176.600 0.032 0.000 1.013 55 K CA -0.664 55.664 56.287 0.068 0.000 0.913 55 K CB 2.197 34.735 32.500 0.065 0.000 1.055 55 K HN 0.605 nan 8.250 nan 0.000 0.461 56 V N -0.503 119.432 119.914 0.034 0.000 3.160 56 V HA 0.571 4.691 4.120 0.000 0.000 0.310 56 V C -0.916 175.158 176.094 -0.033 0.000 1.181 56 V CA -1.370 60.922 62.300 -0.014 0.000 1.047 56 V CB 1.939 33.770 31.823 0.013 0.000 1.068 56 V HN 0.683 nan 8.190 nan 0.000 0.441 57 R N 1.409 121.825 120.500 -0.140 0.000 2.294 57 R HA 0.507 4.847 4.340 0.000 0.000 0.319 57 R C -0.711 175.577 176.300 -0.020 0.000 0.984 57 R CA -0.448 55.515 56.100 -0.228 0.000 0.861 57 R CB 1.829 31.665 30.300 -0.775 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.320 123.152 119.800 0.053 0.000 2.331 58 Q HA 0.220 4.560 4.340 0.000 0.000 0.257 58 Q C -1.481 174.486 176.000 -0.055 0.000 0.957 58 Q CA -0.450 55.387 55.803 0.056 0.000 0.923 58 Q CB 0.734 29.517 28.738 0.076 0.000 1.212 58 Q HN 0.496 nan 8.270 nan 0.000 0.443 59 Y N 2.184 122.550 120.300 0.110 0.000 2.352 59 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 59 Y C -0.203 175.739 175.900 0.071 0.000 0.992 59 Y CA -0.796 57.368 58.100 0.106 0.000 1.100 59 Y CB 1.567 40.073 38.460 0.077 0.000 1.192 59 Y HN 0.586 nan 8.280 nan 0.000 0.458 60 D N 2.380 122.892 120.400 0.187 0.000 2.268 60 D HA 0.195 4.836 4.640 0.000 0.000 0.249 60 D C -0.280 176.086 176.300 0.111 0.000 1.008 60 D CA -0.202 53.870 54.000 0.119 0.000 0.939 60 D CB 1.332 42.177 40.800 0.076 0.000 1.170 60 D HN 0.475 nan 8.370 nan 0.000 0.468 61 Q N 0.022 119.870 119.800 0.079 0.000 2.478 61 Q HA -0.154 4.186 4.340 0.000 0.000 0.286 61 Q C -0.521 175.515 176.000 0.061 0.000 1.299 61 Q CA 0.591 56.431 55.803 0.061 0.000 0.826 61 Q CB -1.283 27.488 28.738 0.055 0.000 1.199 61 Q HN 0.452 nan 8.270 nan 0.000 0.451 62 I N 1.056 121.664 120.570 0.063 0.000 2.365 62 I HA 0.276 4.446 4.170 0.000 0.000 0.291 62 I C 1.341 177.474 176.117 0.027 0.000 1.004 62 I CA -0.737 60.589 61.300 0.043 0.000 1.311 62 I CB 0.765 38.789 38.000 0.040 0.000 1.401 62 I HN 0.102 nan 8.210 nan 0.000 0.491 63 I N 7.054 127.634 120.570 0.016 0.000 2.496 63 I HA 0.285 4.455 4.170 0.000 0.000 0.285 63 I C 0.095 176.216 176.117 0.007 0.000 1.080 63 I CA 0.154 61.462 61.300 0.013 0.000 1.404 63 I CB 0.867 38.873 38.000 0.009 0.000 1.403 63 I HN 0.456 nan 8.210 nan 0.000 0.539 64 I N 5.978 126.556 120.570 0.013 0.000 2.680 64 I HA 0.325 4.495 4.170 0.000 0.000 0.291 64 I C -1.155 174.974 176.117 0.021 0.000 1.244 64 I CA -0.390 60.916 61.300 0.011 0.000 1.042 64 I CB 2.085 40.090 38.000 0.009 0.000 1.277 64 I HN 0.592 nan 8.210 nan 0.000 0.423 65 E N 6.969 127.182 120.200 0.021 0.000 2.175 65 E HA 0.591 4.942 4.350 0.000 0.000 0.278 65 E C -1.361 175.264 176.600 0.042 0.000 0.969 65 E CA -0.742 55.679 56.400 0.035 0.000 0.796 65 E CB 1.901 31.616 29.700 0.025 0.000 1.104 65 E HN 0.487 nan 8.360 nan 0.000 0.395 66 I N 3.488 124.098 120.570 0.066 0.000 2.439 66 I HA 0.162 4.332 4.170 0.000 0.000 0.283 66 I C -0.281 175.886 176.117 0.084 0.000 1.023 66 I CA -0.674 60.657 61.300 0.050 0.000 1.100 66 I CB 1.377 39.393 38.000 0.026 0.000 1.238 66 I HN 0.730 nan 8.210 nan 0.000 0.445 67 C N 5.210 124.551 119.300 0.069 0.000 4.235 67 C HA -0.161 4.299 4.460 0.000 0.000 0.301 67 C C 1.658 176.760 174.990 0.187 0.000 1.409 67 C CA 0.672 59.749 59.018 0.099 0.000 2.024 67 C CB -2.559 25.226 27.740 0.076 0.000 1.286 67 C HN 1.327 nan 8.230 nan 0.000 0.746 68 G N -1.207 107.664 108.800 0.119 0.000 2.184 68 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 68 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 68 G C -0.075 174.839 174.900 0.023 0.000 0.975 68 G CA 0.638 45.776 45.100 0.064 0.000 0.642 68 G HN 0.888 nan 8.290 nan 0.000 0.536 69 H N 0.336 119.408 119.070 0.003 0.000 2.527 69 H HA 0.430 4.986 4.556 0.001 0.000 0.321 69 H C 0.319 175.649 175.328 0.003 0.000 1.087 69 H CA -0.230 55.820 56.048 0.003 0.000 1.337 69 H CB 1.672 31.436 29.762 0.004 0.000 1.440 69 H HN 0.161 nan 8.280 nan 0.000 0.490 70 K N 2.367 122.811 120.400 0.074 0.000 2.297 70 K HA 0.457 4.777 4.320 0.000 0.000 0.286 70 K C -1.192 175.441 176.600 0.056 0.000 1.053 70 K CA -0.442 55.873 56.287 0.047 0.000 0.940 70 K CB 0.632 33.141 32.500 0.016 0.000 1.019 70 K HN 0.692 nan 8.250 nan 0.000 0.475 71 A N 4.693 127.540 122.820 0.045 0.000 2.469 71 A HA 0.817 5.137 4.320 0.000 0.000 0.299 71 A C -1.175 176.427 177.584 0.030 0.000 1.098 71 A CA -0.896 51.164 52.037 0.039 0.000 0.737 71 A CB 0.917 19.940 19.000 0.038 0.000 1.312 71 A HN 0.683 nan 8.150 nan 0.000 0.414 72 I N 1.014 121.601 120.570 0.029 0.000 2.529 72 I HA 0.622 4.792 4.170 0.000 0.000 0.284 72 I C 0.359 176.496 176.117 0.032 0.000 1.088 72 I CA -0.076 61.241 61.300 0.029 0.000 1.062 72 I CB 1.997 40.013 38.000 0.026 0.000 1.218 72 I HN 1.001 nan 8.210 nan 0.000 0.442 73 G N 3.258 112.081 108.800 0.037 0.000 2.428 73 G HA2 0.318 4.278 3.960 0.000 0.000 0.305 73 G HA3 0.318 4.278 3.960 0.000 0.000 0.305 73 G C -1.255 173.678 174.900 0.055 0.000 1.260 73 G CA -0.445 44.680 45.100 0.042 0.000 0.853 73 G HN 0.264 nan 8.290 nan 0.000 0.480 74 T N 0.532 115.120 114.554 0.057 0.000 2.794 74 T HA 0.514 4.865 4.350 0.000 0.000 0.296 74 T C -0.269 174.476 174.700 0.076 0.000 0.949 74 T CA 0.065 62.211 62.100 0.075 0.000 1.101 74 T CB 1.212 70.118 68.868 0.065 0.000 0.905 74 T HN 0.530 nan 8.240 nan 0.000 0.516 75 V N 5.407 125.386 119.914 0.108 0.000 2.487 75 V HA 0.430 4.551 4.120 0.000 0.000 0.298 75 V C -0.148 176.033 176.094 0.144 0.000 1.028 75 V CA -0.910 61.446 62.300 0.094 0.000 0.860 75 V CB 1.614 33.473 31.823 0.060 0.000 0.991 75 V HN 0.720 nan 8.190 nan 0.000 0.427 76 L N 4.960 126.241 121.223 0.098 0.000 2.325 76 L HA 0.705 5.045 4.340 0.000 0.000 0.279 76 L C -0.565 176.348 176.870 0.072 0.000 1.054 76 L CA -0.776 54.124 54.840 0.099 0.000 0.804 76 L CB 1.687 43.781 42.059 0.059 0.000 1.200 76 L HN 0.317 nan 8.230 nan 0.000 0.436 77 V N 1.537 121.496 119.914 0.074 0.000 2.540 77 V HA 0.947 5.067 4.120 0.000 0.000 0.302 77 V C 0.325 176.398 176.094 -0.035 0.000 1.035 77 V CA -0.207 62.099 62.300 0.011 0.000 0.873 77 V CB 1.391 33.224 31.823 0.017 0.000 0.992 77 V HN 1.027 nan 8.190 nan 0.000 0.428 78 G N 4.946 113.723 108.800 -0.039 0.000 2.321 78 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 78 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 78 G C -3.156 171.726 174.900 -0.031 0.000 1.287 78 G CA -0.483 44.590 45.100 -0.044 0.000 0.846 78 G HN 0.395 nan 8.290 nan 0.000 0.508 79 P HA 0.197 nan 4.420 nan 0.000 0.218 79 P C 0.327 177.617 177.300 -0.017 0.000 1.793 79 P CA 0.231 63.319 63.100 -0.019 0.000 0.941 79 P CB -0.095 31.597 31.700 -0.014 0.000 1.919 80 T N 2.001 116.543 114.554 -0.019 0.000 2.913 80 T HA 0.217 4.567 4.350 0.000 0.000 0.297 80 T C -0.997 173.691 174.700 -0.020 0.000 1.029 80 T CA -1.635 60.453 62.100 -0.020 0.000 1.104 80 T CB 0.479 69.335 68.868 -0.020 0.000 0.964 80 T HN 0.066 nan 8.240 nan 0.000 0.532 81 P HA 0.132 nan 4.420 nan 0.000 0.223 81 P C -0.205 177.085 177.300 -0.017 0.000 1.151 81 P CA 0.428 63.517 63.100 -0.018 0.000 0.787 81 P CB 0.251 31.939 31.700 -0.019 0.000 0.788 82 V N 0.172 120.075 119.914 -0.018 0.000 2.969 82 V HA 0.193 4.313 4.120 0.000 0.000 0.304 82 V C -0.626 175.458 176.094 -0.017 0.000 1.192 82 V CA -1.041 61.249 62.300 -0.017 0.000 0.962 82 V CB 2.209 34.022 31.823 -0.017 0.000 1.045 82 V HN -0.122 nan 8.190 nan 0.000 0.428 83 N N 3.659 122.350 118.700 -0.016 0.000 2.447 83 N HA 0.367 5.107 4.740 0.000 0.000 0.263 83 N C -0.724 174.778 175.510 -0.014 0.000 1.226 83 N CA 0.373 53.414 53.050 -0.015 0.000 0.906 83 N CB 0.815 39.294 38.487 -0.014 0.000 1.060 83 N HN 0.530 nan 8.380 nan 0.000 0.468 84 I N 3.214 123.776 120.570 -0.013 0.000 2.436 84 I HA 0.269 4.439 4.170 0.000 0.000 0.289 84 I C -0.297 175.815 176.117 -0.009 0.000 1.010 84 I CA -0.762 60.530 61.300 -0.013 0.000 1.098 84 I CB 1.625 39.616 38.000 -0.016 0.000 1.266 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.729 126.293 120.570 -0.010 0.000 2.297 85 I HA 0.355 4.525 4.170 0.000 0.000 0.291 85 I C 0.854 176.966 176.117 -0.009 0.000 1.033 85 I CA 0.042 61.337 61.300 -0.007 0.000 1.253 85 I CB 0.471 38.466 38.000 -0.009 0.000 1.396 85 I HN 0.600 nan 8.210 nan 0.000 0.476 86 G N 5.803 114.601 108.800 -0.004 0.000 2.568 86 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 86 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 86 G C 0.871 175.769 174.900 -0.003 0.000 1.347 86 G CA -0.523 44.574 45.100 -0.005 0.000 1.039 86 G HN 0.553 nan 8.290 nan 0.000 0.523 87 R N 0.131 120.630 120.500 -0.002 0.000 2.152 87 R HA -0.124 4.216 4.340 0.000 0.000 0.232 87 R C 2.394 178.696 176.300 0.003 0.000 1.117 87 R CA 1.372 57.472 56.100 -0.001 0.000 0.981 87 R CB -0.146 30.154 30.300 0.000 0.000 0.870 87 R HN 0.692 nan 8.270 nan 0.000 0.451 88 N N 1.249 119.954 118.700 0.008 0.000 2.205 88 N HA -0.193 4.547 4.740 0.000 0.000 0.186 88 N C 1.541 177.059 175.510 0.012 0.000 1.015 88 N CA 1.484 54.541 53.050 0.013 0.000 0.862 88 N CB -0.299 38.199 38.487 0.019 0.000 0.986 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.257 120.972 121.223 0.010 0.000 2.408 89 L HA 0.226 4.567 4.340 0.000 0.000 0.215 89 L C 2.421 179.290 176.870 -0.001 0.000 1.081 89 L CA -0.019 54.826 54.840 0.009 0.000 0.840 89 L CB -0.162 41.904 42.059 0.011 0.000 1.002 89 L HN -0.022 nan 8.230 nan 0.000 0.468 90 L N 0.261 121.479 121.223 -0.008 0.000 2.083 90 L HA -0.180 4.160 4.340 0.000 0.000 0.209 90 L C 2.832 179.691 176.870 -0.017 0.000 1.083 90 L CA 1.923 56.751 54.840 -0.020 0.000 0.752 90 L CB -0.942 41.106 42.059 -0.019 0.000 0.899 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.518 111.033 114.554 -0.006 0.000 2.821 91 T HA -0.216 4.134 4.350 0.000 0.000 0.267 91 T C 1.762 176.464 174.700 0.003 0.000 1.046 91 T CA 0.906 63.005 62.100 -0.002 0.000 1.139 91 T CB -0.286 68.583 68.868 0.003 0.000 0.871 91 T HN 0.371 nan 8.240 nan 0.000 0.454 92 Q N 1.011 120.816 119.800 0.008 0.000 2.170 92 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 92 Q C 2.367 178.383 176.000 0.026 0.000 0.976 92 Q CA 1.484 57.299 55.803 0.019 0.000 0.858 92 Q CB -0.463 28.290 28.738 0.024 0.000 0.907 92 Q HN 0.852 nan 8.270 nan 0.000 0.433 93 I N -4.048 116.527 120.570 0.008 0.000 3.812 93 I HA 0.347 4.517 4.170 0.000 0.000 0.320 93 I C 0.785 176.881 176.117 -0.034 0.000 1.276 93 I CA 0.520 61.820 61.300 -0.001 0.000 1.164 93 I CB 0.023 37.984 38.000 -0.064 0.000 1.009 93 I HN 0.142 nan 8.210 nan 0.000 0.431 94 G N 1.348 110.138 108.800 -0.017 0.000 2.160 94 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 94 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 94 G C 0.117 174.995 174.900 -0.036 0.000 1.022 94 G CA -0.025 45.066 45.100 -0.015 0.000 0.741 94 G HN 0.514 nan 8.290 nan 0.000 0.508 95 C N 1.346 120.618 119.300 -0.047 0.000 2.527 95 C HA 0.782 5.243 4.460 0.000 0.000 0.396 95 C C 1.090 176.063 174.990 -0.027 0.000 1.289 95 C CA 0.639 59.628 59.018 -0.049 0.000 2.047 95 C CB 0.130 27.839 27.740 -0.051 0.000 2.568 95 C HN 0.905 nan 8.230 nan 0.000 0.573 96 T N 1.685 116.226 114.554 -0.022 0.000 2.883 96 T HA 0.670 5.021 4.350 0.000 0.000 0.296 96 T C -0.853 173.846 174.700 -0.001 0.000 1.117 96 T CA -0.784 61.309 62.100 -0.012 0.000 1.006 96 T CB 0.788 69.646 68.868 -0.016 0.000 1.191 96 T HN 0.434 nan 8.240 nan 0.000 0.508 97 L N 1.982 123.214 121.223 0.015 0.000 2.334 97 L HA 0.551 4.891 4.340 0.000 0.000 0.277 97 L C 0.189 177.087 176.870 0.045 0.000 1.075 97 L CA -0.768 54.103 54.840 0.052 0.000 0.804 97 L CB 0.793 42.910 42.059 0.096 0.000 1.174 97 L HN 0.678 nan 8.230 nan 0.000 0.438 98 N N 3.296 122.045 118.700 0.082 0.000 2.287 98 N HA 0.617 5.357 4.740 0.000 0.000 0.289 98 N C -1.277 174.326 175.510 0.156 0.000 1.066 98 N CA -0.350 52.712 53.050 0.019 0.000 0.841 98 N CB 2.807 41.294 38.487 0.000 0.000 1.599 98 N HN 0.410 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574