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 2wdn_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.614 176.600 0.023 0.000 0.000 2 K CA 0.000 56.306 56.287 0.032 0.000 0.000 2 K CB 0.000 32.528 32.500 0.046 0.000 0.000 3 L N 1.110 122.345 121.223 0.019 0.000 1.955 3 L HA -0.154 4.186 4.340 0.000 0.000 0.213 3 L C 1.878 178.755 176.870 0.011 0.000 1.072 3 L CA 2.356 57.205 54.840 0.014 0.000 0.755 3 L CB -0.646 41.420 42.059 0.012 0.000 0.888 3 L HN 0.488 nan 8.230 nan 0.000 0.432 4 S N -0.571 115.135 115.700 0.010 0.000 2.400 4 S HA -0.299 4.171 4.470 0.000 0.000 0.234 4 S C 1.617 176.222 174.600 0.008 0.000 1.049 4 S CA 2.060 60.264 58.200 0.008 0.000 1.039 4 S CB -0.253 62.951 63.200 0.007 0.000 0.856 4 S HN 0.483 nan 8.310 nan 0.000 0.465 5 E N -0.032 120.174 120.200 0.010 0.000 2.007 5 E HA -0.128 4.222 4.350 0.000 0.000 0.194 5 E C 2.155 178.760 176.600 0.008 0.000 0.999 5 E CA 1.617 58.023 56.400 0.009 0.000 0.811 5 E CB -0.502 29.205 29.700 0.012 0.000 0.762 5 E HN 0.395 nan 8.360 nan 0.000 0.450 6 V N 2.466 122.385 119.914 0.009 0.000 2.233 6 V HA -0.419 3.701 4.120 0.000 0.000 0.256 6 V C 2.518 178.615 176.094 0.005 0.000 1.069 6 V CA 2.789 65.093 62.300 0.007 0.000 1.054 6 V CB -1.288 30.541 31.823 0.009 0.000 0.664 6 V HN 0.400 nan 8.190 nan 0.000 0.453 7 R N 1.057 121.560 120.500 0.005 0.000 2.133 7 R HA -0.265 4.075 4.340 0.000 0.000 0.247 7 R C 2.146 178.448 176.300 0.003 0.000 1.151 7 R CA 2.199 58.301 56.100 0.004 0.000 0.971 7 R CB -0.653 29.649 30.300 0.004 0.000 0.866 7 R HN 0.509 nan 8.270 nan 0.000 0.447 8 K N 0.948 121.350 120.400 0.004 0.000 2.007 8 K HA -0.120 4.200 4.320 0.000 0.000 0.206 8 K C 2.355 178.956 176.600 0.002 0.000 1.047 8 K CA 1.838 58.127 56.287 0.003 0.000 0.937 8 K CB -0.140 32.361 32.500 0.003 0.000 0.718 8 K HN 0.328 nan 8.250 nan 0.000 0.438 9 Q N 0.945 120.746 119.800 0.002 0.000 2.112 9 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 9 Q C 2.210 178.210 176.000 0.001 0.000 0.987 9 Q CA 1.432 57.236 55.803 0.001 0.000 0.858 9 Q CB -0.299 28.439 28.738 0.000 0.000 0.905 9 Q HN 0.286 nan 8.270 nan 0.000 0.420 10 L N 0.581 121.805 121.223 0.001 0.000 1.976 10 L HA -0.226 4.114 4.340 0.000 0.000 0.209 10 L C 2.374 179.244 176.870 0.001 0.000 1.071 10 L CA 1.431 56.272 54.840 0.001 0.000 0.746 10 L CB -0.520 41.540 42.059 0.002 0.000 0.890 10 L HN 0.294 nan 8.230 nan 0.000 0.432 11 E N -0.029 120.172 120.200 0.001 0.000 2.065 11 E HA -0.303 4.047 4.350 0.000 0.000 0.201 11 E C 2.072 178.672 176.600 0.001 0.000 1.016 11 E CA 1.885 58.285 56.400 0.001 0.000 0.818 11 E CB -0.170 29.531 29.700 0.001 0.000 0.749 11 E HN 0.521 nan 8.360 nan 0.000 0.453 12 E N 0.254 120.454 120.200 0.000 0.000 2.051 12 E HA -0.204 4.146 4.350 0.000 0.000 0.192 12 E C 2.096 178.696 176.600 -0.000 0.000 0.991 12 E CA 0.936 57.336 56.400 -0.000 0.000 0.799 12 E CB -0.145 29.555 29.700 -0.000 0.000 0.748 12 E HN 0.247 nan 8.360 nan 0.000 0.449 13 A N 1.754 124.574 122.820 -0.001 0.000 1.845 13 A HA -0.187 4.133 4.320 0.000 0.000 0.215 13 A C 2.056 179.639 177.584 -0.000 0.000 1.195 13 A CA 1.132 53.169 52.037 -0.001 0.000 0.616 13 A CB -0.416 18.584 19.000 -0.001 0.000 0.832 13 A HN 0.048 nan 8.150 nan 0.000 0.443 14 R N 0.553 121.053 120.500 -0.000 0.000 2.140 14 R HA -0.192 4.148 4.340 0.000 0.000 0.250 14 R C 1.292 177.592 176.300 -0.000 0.000 1.150 14 R CA 1.881 57.981 56.100 0.000 0.000 0.966 14 R CB -0.659 29.641 30.300 0.000 0.000 0.869 14 R HN 0.830 nan 8.270 nan 0.000 0.445 15 K N 0.624 121.023 120.400 -0.000 0.000 2.827 15 K HA 0.177 4.497 4.320 0.000 0.000 0.222 15 K C 0.513 177.113 176.600 -0.001 0.000 1.114 15 K CA 0.040 56.327 56.287 -0.000 0.000 1.206 15 K CB 0.124 32.624 32.500 -0.000 0.000 1.035 15 K HN 0.075 nan 8.250 nan 0.000 0.464 16 L N 2.033 123.255 121.223 -0.001 0.000 3.154 16 L HA 0.102 4.442 4.340 0.000 0.000 0.266 16 L C -0.205 176.664 176.870 -0.001 0.000 1.300 16 L CA -0.463 54.376 54.840 -0.001 0.000 1.028 16 L CB -0.237 41.821 42.059 -0.001 0.000 1.412 16 L HN 0.658 nan 8.230 nan 0.000 0.564 17 S N 0.066 115.766 115.700 -0.001 0.000 3.007 17 S HA -0.189 4.281 4.470 0.000 0.000 0.633 17 S C -1.998 172.602 174.600 -0.001 0.000 3.004 17 S CA 0.478 58.678 58.200 -0.001 0.000 3.245 17 S CB -1.864 61.335 63.200 -0.001 0.000 0.331 17 S HN 0.328 nan 8.310 nan 0.000 1.768 18 P HA 0.271 nan 4.420 nan 0.000 0.200 18 P C 1.736 179.035 177.300 -0.001 0.000 1.109 18 P CA 1.065 64.165 63.100 -0.001 0.000 0.908 18 P CB -0.356 31.343 31.700 -0.001 0.000 0.746 19 V N 1.275 121.188 119.914 -0.001 0.000 2.313 19 V HA -0.275 3.845 4.120 0.000 0.000 0.253 19 V C 2.810 178.903 176.094 -0.002 0.000 1.070 19 V CA 2.615 64.914 62.300 -0.002 0.000 1.057 19 V CB -1.574 30.247 31.823 -0.002 0.000 0.653 19 V HN 0.170 nan 8.190 nan 0.000 0.450 20 E N 0.242 120.440 120.200 -0.002 0.000 2.108 20 E HA -0.254 4.096 4.350 0.000 0.000 0.203 20 E C 1.933 178.531 176.600 -0.003 0.000 1.022 20 E CA 2.011 58.410 56.400 -0.003 0.000 0.823 20 E CB -0.431 29.267 29.700 -0.002 0.000 0.744 20 E HN 0.609 nan 8.360 nan 0.000 0.456 21 L N 0.140 121.362 121.223 -0.002 0.000 1.961 21 L HA -0.206 4.134 4.340 0.000 0.000 0.210 21 L C 2.491 179.359 176.870 -0.003 0.000 1.072 21 L CA 1.946 56.784 54.840 -0.002 0.000 0.749 21 L CB -0.856 41.202 42.059 -0.002 0.000 0.889 21 L HN 0.199 nan 8.230 nan 0.000 0.432 22 E N 0.587 120.785 120.200 -0.002 0.000 2.172 22 E HA -0.334 4.016 4.350 0.000 0.000 0.213 22 E C 2.135 178.733 176.600 -0.003 0.000 1.051 22 E CA 1.919 58.318 56.400 -0.002 0.000 0.860 22 E CB -0.304 29.394 29.700 -0.002 0.000 0.755 22 E HN 0.471 nan 8.360 nan 0.000 0.462 23 K N 0.296 120.694 120.400 -0.004 0.000 2.002 23 K HA -0.165 4.155 4.320 0.000 0.000 0.209 23 K C 2.303 178.900 176.600 -0.006 0.000 1.048 23 K CA 1.191 57.475 56.287 -0.005 0.000 0.930 23 K CB -0.355 32.142 32.500 -0.005 0.000 0.714 23 K HN 0.043 nan 8.250 nan 0.000 0.438 24 L N 1.490 122.710 121.223 -0.005 0.000 2.043 24 L HA -0.191 4.149 4.340 0.000 0.000 0.212 24 L C 2.005 178.872 176.870 -0.006 0.000 1.075 24 L CA 1.602 56.439 54.840 -0.006 0.000 0.752 24 L CB -0.443 41.613 42.059 -0.005 0.000 0.891 24 L HN -0.060 nan 8.230 nan 0.000 0.432 25 V N 0.009 119.920 119.914 -0.005 0.000 2.244 25 V HA -0.276 3.845 4.120 0.000 0.000 0.244 25 V C 2.655 178.746 176.094 -0.005 0.000 1.042 25 V CA 2.098 64.395 62.300 -0.004 0.000 1.006 25 V CB -0.856 30.966 31.823 -0.003 0.000 0.641 25 V HN 0.441 nan 8.190 nan 0.000 0.446 26 R N 0.124 120.621 120.500 -0.005 0.000 2.140 26 R HA -0.266 4.074 4.340 0.000 0.000 0.250 26 R C 2.287 178.581 176.300 -0.009 0.000 1.150 26 R CA 2.283 58.380 56.100 -0.006 0.000 0.966 26 R CB -0.481 29.815 30.300 -0.007 0.000 0.869 26 R HN 0.685 nan 8.270 nan 0.000 0.445 27 E N 0.446 120.640 120.200 -0.011 0.000 2.001 27 E HA -0.170 4.180 4.350 0.000 0.000 0.195 27 E C 2.021 178.613 176.600 -0.014 0.000 1.002 27 E CA 0.834 57.225 56.400 -0.014 0.000 0.819 27 E CB -0.056 29.636 29.700 -0.013 0.000 0.769 27 E HN 0.122 nan 8.360 nan 0.000 0.454 28 K N 1.249 121.642 120.400 -0.011 0.000 2.052 28 K HA -0.210 4.110 4.320 0.000 0.000 0.215 28 K C 1.955 178.550 176.600 -0.009 0.000 1.053 28 K CA 1.260 57.541 56.287 -0.011 0.000 0.934 28 K CB -0.404 32.091 32.500 -0.009 0.000 0.717 28 K HN 0.067 nan 8.250 nan 0.000 0.450 29 K N 0.451 120.848 120.400 -0.005 0.000 2.044 29 K HA -0.214 4.106 4.320 0.000 0.000 0.210 29 K C 2.232 178.832 176.600 -0.001 0.000 1.049 29 K CA 1.506 57.793 56.287 -0.000 0.000 0.927 29 K CB -0.304 32.197 32.500 0.001 0.000 0.713 29 K HN 0.255 nan 8.250 nan 0.000 0.443 30 R N 1.634 122.127 120.500 -0.010 0.000 2.091 30 R HA -0.150 4.191 4.340 0.000 0.000 0.238 30 R C 1.847 178.132 176.300 -0.025 0.000 1.136 30 R CA 1.755 57.841 56.100 -0.022 0.000 0.959 30 R CB -0.105 30.175 30.300 -0.032 0.000 0.856 30 R HN 0.243 nan 8.270 nan 0.000 0.437 31 E N 0.643 120.831 120.200 -0.020 0.000 2.118 31 E HA -0.215 4.135 4.350 0.000 0.000 0.195 31 E C 2.075 178.672 176.600 -0.005 0.000 0.992 31 E CA 1.300 57.689 56.400 -0.019 0.000 0.804 31 E CB -0.125 29.564 29.700 -0.018 0.000 0.741 31 E HN 0.401 nan 8.360 nan 0.000 0.458 32 L N 0.710 121.935 121.223 0.003 0.000 1.976 32 L HA -0.210 4.130 4.340 0.000 0.000 0.209 32 L C 2.650 179.551 176.870 0.051 0.000 1.071 32 L CA 1.215 56.066 54.840 0.019 0.000 0.746 32 L CB -0.193 41.876 42.059 0.017 0.000 0.890 32 L HN 0.269 nan 8.230 nan 0.000 0.432 33 M N -0.607 119.028 119.600 0.058 0.000 2.106 33 M HA -0.298 4.182 4.480 0.000 0.000 0.259 33 M C 2.046 178.424 176.300 0.129 0.000 1.068 33 M CA 2.148 57.524 55.300 0.127 0.000 1.100 33 M CB -0.175 32.471 32.600 0.077 0.000 1.351 33 M HN 0.229 nan 8.290 nan 0.000 0.404 34 E N 0.649 120.850 120.200 0.003 0.000 2.058 34 E HA -0.203 4.147 4.350 0.000 0.000 0.194 34 E C 1.860 178.492 176.600 0.054 0.000 0.997 34 E CA 1.647 58.023 56.400 -0.041 0.000 0.801 34 E CB -0.515 29.153 29.700 -0.053 0.000 0.746 34 E HN 0.620 nan 8.360 nan 0.000 0.450 35 L N 0.028 121.284 121.223 0.055 0.000 1.961 35 L HA -0.201 4.139 4.340 0.000 0.000 0.210 35 L C 2.657 179.591 176.870 0.106 0.000 1.072 35 L CA 1.589 56.464 54.840 0.059 0.000 0.749 35 L CB -0.293 41.781 42.059 0.025 0.000 0.889 35 L HN 0.122 nan 8.230 nan 0.000 0.432 36 R N -1.086 119.487 120.500 0.120 0.000 2.189 36 R HA -0.283 4.057 4.340 0.000 0.000 0.252 36 R C 2.167 178.543 176.300 0.127 0.000 1.134 36 R CA 2.421 58.588 56.100 0.111 0.000 0.954 36 R CB -0.801 29.569 30.300 0.118 0.000 0.890 36 R HN 0.229 nan 8.270 nan 0.000 0.443 37 F N 1.026 120.973 119.950 -0.005 0.000 2.000 37 F HA -0.281 4.246 4.527 -0.000 0.000 0.296 37 F C 2.817 178.616 175.800 -0.002 0.000 1.159 37 F CA 1.712 59.711 58.000 -0.003 0.000 1.183 37 F CB -0.873 38.126 39.000 -0.003 0.000 0.959 37 F HN 0.080 nan 8.300 nan 0.000 0.490 38 Q N -0.252 119.683 119.800 0.224 0.000 2.217 38 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 38 Q C 2.366 178.407 176.000 0.068 0.000 0.988 38 Q CA 1.514 57.385 55.803 0.114 0.000 0.878 38 Q CB -0.650 28.137 28.738 0.081 0.000 0.909 38 Q HN 0.502 nan 8.270 nan 0.000 0.424 39 A N 1.226 124.084 122.820 0.063 0.000 1.877 39 A HA -0.192 4.128 4.320 0.000 0.000 0.216 39 A C 2.305 179.894 177.584 0.009 0.000 1.186 39 A CA 1.929 53.985 52.037 0.032 0.000 0.620 39 A CB -0.572 18.445 19.000 0.029 0.000 0.822 39 A HN 0.484 nan 8.150 nan 0.000 0.443 40 S N 0.412 116.104 115.700 -0.014 0.000 2.461 40 S HA -0.041 4.429 4.470 0.000 0.000 0.228 40 S C 1.578 176.158 174.600 -0.034 0.000 1.005 40 S CA 0.790 58.963 58.200 -0.045 0.000 0.942 40 S CB -0.834 62.300 63.200 -0.109 0.000 0.776 40 S HN 0.884 nan 8.310 nan 0.000 0.514 41 I N -0.458 120.105 120.570 -0.011 0.000 3.555 41 I HA 0.436 4.606 4.170 0.000 0.000 0.304 41 I C 1.071 177.192 176.117 0.007 0.000 1.246 41 I CA 0.165 61.466 61.300 0.002 0.000 1.220 41 I CB -1.380 36.641 38.000 0.034 0.000 1.001 41 I HN 0.462 nan 8.210 nan 0.000 0.513 42 G N 1.755 110.556 108.800 0.003 0.000 2.499 42 G HA2 -0.323 3.637 3.960 0.000 0.000 0.232 42 G HA3 -0.323 3.637 3.960 0.000 0.000 0.232 42 G C -0.306 174.602 174.900 0.013 0.000 1.251 42 G CA 0.147 45.250 45.100 0.006 0.000 0.917 42 G HN 0.735 nan 8.290 nan 0.000 0.580 43 Q N -0.232 119.576 119.800 0.013 0.000 2.427 43 Q HA 0.447 4.787 4.340 0.000 0.000 0.310 43 Q C 0.985 176.998 176.000 0.022 0.000 1.167 43 Q CA 1.564 57.377 55.803 0.017 0.000 0.991 43 Q CB -0.019 28.728 28.738 0.015 0.000 1.287 43 Q HN 1.728 nan 8.270 nan 0.000 0.443 44 L N 0.962 122.199 121.223 0.024 0.000 3.452 44 L HA -0.124 4.216 4.340 0.000 0.000 0.455 44 L C -1.349 175.539 176.870 0.031 0.000 1.254 44 L CA 0.495 55.351 54.840 0.027 0.000 0.846 44 L CB -1.690 40.388 42.059 0.031 0.000 1.948 44 L HN 0.833 nan 8.230 nan 0.000 0.659 45 S N -0.485 115.233 115.700 0.030 0.000 2.570 45 S HA 0.658 5.128 4.470 0.000 0.000 0.286 45 S C -0.955 173.669 174.600 0.041 0.000 1.143 45 S CA -1.041 57.178 58.200 0.033 0.000 0.921 45 S CB 2.065 65.283 63.200 0.030 0.000 1.108 45 S HN 0.143 nan 8.310 nan 0.000 0.456 46 Q N 2.688 122.522 119.800 0.055 0.000 2.965 46 Q HA 0.377 4.717 4.340 0.000 0.000 0.288 46 Q C 0.693 176.778 176.000 0.140 0.000 0.974 46 Q CA -0.579 55.281 55.803 0.094 0.000 0.849 46 Q CB 0.371 29.182 28.738 0.121 0.000 1.280 46 Q HN 0.798 nan 8.270 nan 0.000 0.441 47 N N 1.687 120.444 118.700 0.095 0.000 1.290 47 N HA -0.380 4.360 4.740 0.000 0.000 0.112 47 N C 1.395 176.962 175.510 0.095 0.000 0.231 47 N CA 2.782 55.885 53.050 0.087 0.000 1.045 47 N CB -1.161 37.377 38.487 0.084 0.000 0.833 47 N HN 0.775 nan 8.380 nan 0.000 1.213 48 H N 1.827 120.901 119.070 0.007 0.000 2.466 48 H HA -0.013 4.543 4.556 0.000 0.000 0.297 48 H C 1.598 176.931 175.328 0.008 0.000 1.113 48 H CA 1.845 57.897 56.048 0.006 0.000 1.273 48 H CB -0.273 29.492 29.762 0.005 0.000 1.371 48 H HN 0.225 nan 8.280 nan 0.000 0.528 49 K N 0.790 120.909 120.400 -0.469 0.000 2.160 49 K HA -0.090 4.230 4.320 0.000 0.000 0.206 49 K C 2.435 178.911 176.600 -0.207 0.000 1.047 49 K CA 1.307 57.333 56.287 -0.436 0.000 0.930 49 K CB -0.138 32.252 32.500 -0.183 0.000 0.720 49 K HN 0.457 nan 8.250 nan 0.000 0.450 50 I N 0.787 121.294 120.570 -0.105 0.000 2.272 50 I HA -0.234 3.936 4.170 0.000 0.000 0.235 50 I C 2.377 178.468 176.117 -0.044 0.000 1.071 50 I CA 0.806 62.075 61.300 -0.051 0.000 1.374 50 I CB -0.449 37.542 38.000 -0.015 0.000 1.121 50 I HN 0.132 nan 8.210 nan 0.000 0.420 51 R N 1.264 121.749 120.500 -0.024 0.000 2.244 51 R HA -0.228 4.112 4.340 0.000 0.000 0.252 51 R C 1.211 177.499 176.300 -0.019 0.000 1.177 51 R CA 1.860 57.956 56.100 -0.008 0.000 1.004 51 R CB -0.967 29.341 30.300 0.015 0.000 0.873 51 R HN 0.428 nan 8.270 nan 0.000 0.469 52 D N 1.425 121.793 120.400 -0.053 0.000 2.084 52 D HA -0.110 4.530 4.640 0.000 0.000 0.199 52 D C 2.138 178.415 176.300 -0.038 0.000 0.981 52 D CA 0.979 54.947 54.000 -0.052 0.000 0.841 52 D CB -0.425 40.311 40.800 -0.108 0.000 0.997 52 D HN 0.180 nan 8.370 nan 0.000 0.454 53 L N 0.889 122.083 121.223 -0.048 0.000 2.043 53 L HA -0.222 4.118 4.340 0.000 0.000 0.212 53 L C 2.458 179.318 176.870 -0.017 0.000 1.075 53 L CA 1.338 56.159 54.840 -0.030 0.000 0.752 53 L CB -0.080 41.961 42.059 -0.030 0.000 0.891 53 L HN -0.016 nan 8.230 nan 0.000 0.432 54 K N -0.209 120.183 120.400 -0.014 0.000 2.001 54 K HA -0.227 4.093 4.320 0.000 0.000 0.214 54 K C 2.110 178.708 176.600 -0.004 0.000 1.050 54 K CA 1.681 57.965 56.287 -0.005 0.000 0.934 54 K CB -0.366 32.132 32.500 -0.003 0.000 0.718 54 K HN 0.382 nan 8.250 nan 0.000 0.443 55 R N 0.906 121.403 120.500 -0.005 0.000 2.081 55 R HA -0.119 4.221 4.340 0.000 0.000 0.235 55 R C 2.546 178.845 176.300 -0.003 0.000 1.131 55 R CA 1.226 57.325 56.100 -0.001 0.000 0.960 55 R CB -0.187 30.114 30.300 0.001 0.000 0.856 55 R HN 0.354 nan 8.270 nan 0.000 0.436 56 Q N 0.367 120.163 119.800 -0.006 0.000 2.029 56 Q HA -0.231 4.109 4.340 0.000 0.000 0.209 56 Q C 2.191 178.188 176.000 -0.004 0.000 0.999 56 Q CA 1.656 57.455 55.803 -0.006 0.000 0.857 56 Q CB -0.242 28.489 28.738 -0.011 0.000 0.926 56 Q HN 0.297 nan 8.270 nan 0.000 0.415 57 I N 0.947 121.515 120.570 -0.004 0.000 2.087 57 I HA -0.340 3.830 4.170 0.000 0.000 0.240 57 I C 2.508 178.624 176.117 -0.001 0.000 1.054 57 I CA 1.692 62.991 61.300 -0.002 0.000 1.311 57 I CB -2.048 35.951 38.000 -0.001 0.000 1.024 57 I HN 0.172 nan 8.210 nan 0.000 0.402 58 A N 1.161 123.981 122.820 -0.000 0.000 1.873 58 A HA -0.317 4.003 4.320 0.000 0.000 0.219 58 A C 2.529 180.113 177.584 0.001 0.000 1.269 58 A CA 2.825 54.863 52.037 0.001 0.000 0.671 58 A CB -1.108 17.892 19.000 0.001 0.000 0.842 58 A HN 0.405 nan 8.150 nan 0.000 0.460 59 R N -0.866 119.635 120.500 0.000 0.000 2.133 59 R HA -0.157 4.183 4.340 0.000 0.000 0.247 59 R C 2.213 178.513 176.300 -0.000 0.000 1.151 59 R CA 1.661 57.761 56.100 0.001 0.000 0.971 59 R CB -0.578 29.722 30.300 0.001 0.000 0.866 59 R HN 0.623 nan 8.270 nan 0.000 0.447 60 L N 0.378 121.601 121.223 -0.001 0.000 1.961 60 L HA -0.232 4.108 4.340 0.000 0.000 0.210 60 L C 2.480 179.349 176.870 -0.001 0.000 1.072 60 L CA 1.479 56.319 54.840 -0.001 0.000 0.749 60 L CB -0.731 41.326 42.059 -0.002 0.000 0.889 60 L HN 0.214 nan 8.230 nan 0.000 0.432 61 L N -0.603 120.620 121.223 -0.000 0.000 1.990 61 L HA -0.267 4.073 4.340 0.000 0.000 0.213 61 L C 2.657 179.527 176.870 0.000 0.000 1.072 61 L CA 1.882 56.722 54.840 0.000 0.000 0.755 61 L CB -1.289 40.770 42.059 0.001 0.000 0.889 61 L HN 0.319 nan 8.230 nan 0.000 0.432 62 T N -0.335 114.219 114.554 0.001 0.000 2.684 62 T HA -0.254 4.096 4.350 0.000 0.000 0.267 62 T C 1.928 176.628 174.700 0.001 0.000 1.032 62 T CA 1.853 63.954 62.100 0.001 0.000 1.155 62 T CB -0.440 68.428 68.868 0.001 0.000 0.857 62 T HN 0.099 nan 8.240 nan 0.000 0.457 63 V N 0.978 120.892 119.914 0.000 0.000 2.307 63 V HA -0.085 4.035 4.120 0.000 0.000 0.245 63 V C 2.433 178.527 176.094 0.000 0.000 1.045 63 V CA 1.403 63.703 62.300 0.000 0.000 1.024 63 V CB -0.589 31.234 31.823 0.000 0.000 0.651 63 V HN 0.439 nan 8.190 nan 0.000 0.449 64 L N 0.041 121.264 121.223 0.000 0.000 2.197 64 L HA -0.281 4.059 4.340 0.000 0.000 0.215 64 L C 2.225 179.095 176.870 0.000 0.000 1.095 64 L CA 1.896 56.736 54.840 -0.000 0.000 0.764 64 L CB -0.367 41.692 42.059 -0.000 0.000 0.897 64 L HN 0.467 nan 8.230 nan 0.000 0.436 65 N N -0.128 118.572 118.700 0.000 0.000 2.109 65 N HA -0.215 4.525 4.740 0.000 0.000 0.188 65 N C 1.546 177.056 175.510 0.001 0.000 1.034 65 N CA 1.427 54.477 53.050 0.001 0.000 0.846 65 N CB -0.110 38.378 38.487 0.001 0.000 1.010 65 N HN 0.454 nan 8.380 nan 0.000 0.425 66 E N 0.354 120.555 120.200 0.001 0.000 2.455 66 E HA -0.160 4.190 4.350 0.000 0.000 0.202 66 E C 1.032 177.632 176.600 0.000 0.000 1.045 66 E CA 0.864 57.264 56.400 0.001 0.000 0.872 66 E CB 0.117 29.817 29.700 0.001 0.000 0.792 66 E HN 0.205 nan 8.360 nan 0.000 0.542 67 K N 0.669 121.069 120.400 0.000 0.000 2.102 67 K HA 0.107 4.427 4.320 0.000 0.000 0.206 67 K C 2.015 178.615 176.600 0.000 0.000 1.031 67 K CA 0.262 56.550 56.287 0.000 0.000 0.962 67 K CB -0.178 32.322 32.500 -0.000 0.000 0.811 67 K HN 0.037 nan 8.250 nan 0.000 0.453 68 R N 1.542 122.043 120.500 0.000 0.000 2.276 68 R HA -0.133 4.207 4.340 0.000 0.000 0.243 68 R C 1.362 177.662 176.300 0.000 0.000 1.161 68 R CA 0.916 57.016 56.100 0.000 0.000 1.007 68 R CB -0.704 29.596 30.300 0.000 0.000 0.867 68 R HN 0.260 nan 8.270 nan 0.000 0.472 69 R N 1.686 122.186 120.500 0.000 0.000 2.788 69 R HA 0.026 4.366 4.340 0.000 0.000 0.264 69 R C 0.599 176.899 176.300 0.000 0.000 1.267 69 R CA 0.211 56.311 56.100 0.000 0.000 1.213 69 R CB -0.067 30.233 30.300 0.000 0.000 1.256 69 R HN 0.451 nan 8.270 nan 0.000 0.556 70 Q N -3.435 116.365 119.800 0.000 0.000 1.929 70 Q HA -0.003 4.337 4.340 0.000 0.000 0.134 70 Q C -0.130 175.870 176.000 0.000 0.000 0.791 70 Q CA -0.179 55.624 55.803 0.000 0.000 0.585 70 Q CB -0.819 27.920 28.738 0.000 0.000 0.994 70 Q HN 0.134 nan 8.270 nan 0.000 0.370 71 N N 0.731 119.431 118.700 0.000 0.000 2.368 71 N HA 0.453 5.193 4.740 0.000 0.000 0.178 71 N C 0.446 175.956 175.510 -0.000 0.000 1.076 71 N CA 1.250 54.300 53.050 -0.000 0.000 0.889 71 N CB 1.983 40.470 38.487 -0.000 0.000 1.040 71 N HN 0.467 nan 8.380 nan 0.000 0.463 72 A N 0.000 122.820 122.820 -0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000