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 3kiy_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 0.000 176.612 176.600 0.020 0.000 0.000 2 K CA 0.000 56.303 56.287 0.026 0.000 0.000 2 K CB 0.000 32.522 32.500 0.037 0.000 0.000 3 L N 1.228 122.460 121.223 0.015 0.000 2.083 3 L HA -0.003 4.337 4.340 0.000 0.000 0.209 3 L C 1.412 178.289 176.870 0.010 0.000 1.083 3 L CA 2.340 57.187 54.840 0.012 0.000 0.752 3 L CB -0.388 41.677 42.059 0.009 0.000 0.899 3 L HN 0.270 nan 8.230 nan 0.000 0.433 4 S N 0.249 115.955 115.700 0.009 0.000 2.353 4 S HA -0.239 4.231 4.470 0.000 0.000 0.222 4 S C 1.710 176.315 174.600 0.009 0.000 1.035 4 S CA 1.893 60.098 58.200 0.008 0.000 1.025 4 S CB -0.483 62.721 63.200 0.007 0.000 0.902 4 S HN 0.585 nan 8.310 nan 0.000 0.440 5 E N 0.620 120.826 120.200 0.011 0.000 2.118 5 E HA -0.125 4.225 4.350 0.000 0.000 0.195 5 E C 2.125 178.731 176.600 0.010 0.000 0.992 5 E CA 1.281 57.688 56.400 0.011 0.000 0.804 5 E CB -0.341 29.367 29.700 0.015 0.000 0.741 5 E HN 0.295 nan 8.360 nan 0.000 0.458 6 V N 1.438 121.358 119.914 0.011 0.000 2.295 6 V HA -0.282 3.838 4.120 0.000 0.000 0.246 6 V C 2.226 178.325 176.094 0.008 0.000 1.049 6 V CA 1.938 64.245 62.300 0.010 0.000 1.024 6 V CB -0.602 31.228 31.823 0.011 0.000 0.648 6 V HN 0.216 nan 8.190 nan 0.000 0.447 7 R N 0.498 121.002 120.500 0.007 0.000 2.115 7 R HA -0.250 4.090 4.340 0.000 0.000 0.239 7 R C 2.394 178.697 176.300 0.005 0.000 1.133 7 R CA 1.992 58.095 56.100 0.006 0.000 0.935 7 R CB -0.513 29.791 30.300 0.005 0.000 0.853 7 R HN 0.376 nan 8.270 nan 0.000 0.433 8 K N 0.407 120.810 120.400 0.005 0.000 2.515 8 K HA -0.165 4.155 4.320 0.000 0.000 0.196 8 K C 1.960 178.563 176.600 0.005 0.000 1.038 8 K CA 0.856 57.146 56.287 0.005 0.000 0.967 8 K CB 0.193 32.696 32.500 0.005 0.000 0.780 8 K HN 0.062 nan 8.250 nan 0.000 0.483 9 Q N 0.243 120.046 119.800 0.005 0.000 2.061 9 Q HA 0.028 4.368 4.340 0.000 0.000 0.195 9 Q C 1.738 177.740 176.000 0.004 0.000 0.967 9 Q CA 1.089 56.895 55.803 0.005 0.000 0.829 9 Q CB 0.064 28.805 28.738 0.006 0.000 0.900 9 Q HN 0.232 nan 8.270 nan 0.000 0.450 10 L N 0.604 121.829 121.223 0.004 0.000 2.042 10 L HA -0.222 4.118 4.340 0.000 0.000 0.210 10 L C 2.115 178.987 176.870 0.003 0.000 1.076 10 L CA 1.385 56.227 54.840 0.004 0.000 0.749 10 L CB -0.414 41.647 42.059 0.004 0.000 0.893 10 L HN 0.307 nan 8.230 nan 0.000 0.432 11 E N -0.424 119.778 120.200 0.003 0.000 2.171 11 E HA -0.221 4.129 4.350 0.000 0.000 0.197 11 E C 1.947 178.549 176.600 0.002 0.000 0.997 11 E CA 0.977 57.379 56.400 0.003 0.000 0.810 11 E CB 0.017 29.719 29.700 0.003 0.000 0.738 11 E HN 0.493 nan 8.360 nan 0.000 0.467 12 E N 0.651 120.853 120.200 0.002 0.000 2.004 12 E HA -0.117 4.233 4.350 0.000 0.000 0.194 12 E C 2.216 178.817 176.600 0.002 0.000 0.981 12 E CA 0.847 57.248 56.400 0.002 0.000 0.842 12 E CB -0.705 28.996 29.700 0.002 0.000 0.796 12 E HN 0.172 nan 8.360 nan 0.000 0.477 13 A N 2.278 125.099 122.820 0.002 0.000 1.944 13 A HA -0.319 4.001 4.320 0.000 0.000 0.222 13 A C 2.127 179.711 177.584 0.001 0.000 1.237 13 A CA 2.462 54.500 52.037 0.001 0.000 0.668 13 A CB -0.886 18.115 19.000 0.002 0.000 0.830 13 A HN 0.215 nan 8.150 nan 0.000 0.471 14 R N 0.007 120.508 120.500 0.002 0.000 2.185 14 R HA -0.166 4.174 4.340 0.000 0.000 0.247 14 R C 0.562 176.863 176.300 0.001 0.000 1.159 14 R CA 1.665 57.766 56.100 0.002 0.000 0.988 14 R CB -0.369 29.932 30.300 0.002 0.000 0.871 14 R HN 0.818 nan 8.270 nan 0.000 0.458 15 K N -0.046 120.355 120.400 0.001 0.000 3.082 15 K HA 0.207 4.527 4.320 0.000 0.000 0.203 15 K C 0.571 177.171 176.600 0.001 0.000 1.177 15 K CA -0.125 56.163 56.287 0.001 0.000 1.041 15 K CB 0.618 33.119 32.500 0.001 0.000 1.312 15 K HN 0.055 nan 8.250 nan 0.000 0.526 16 L N 0.208 121.431 121.223 0.001 0.000 2.663 16 L HA 0.129 4.469 4.340 0.000 0.000 0.218 16 L C -0.379 176.491 176.870 0.000 0.000 1.043 16 L CA 0.092 54.932 54.840 0.001 0.000 0.876 16 L CB 0.790 42.850 42.059 0.001 0.000 1.263 16 L HN 0.689 nan 8.230 nan 0.000 0.486 17 S N -0.999 114.702 115.700 0.000 0.000 2.813 17 S HA -0.067 4.403 4.470 0.000 0.000 0.857 17 S C -2.151 172.449 174.600 0.000 0.000 0.865 17 S CA -0.337 57.863 58.200 0.000 0.000 1.493 17 S CB -0.844 62.356 63.200 0.000 0.000 1.073 17 S HN 0.045 nan 8.310 nan 0.000 0.228 18 P HA -0.240 nan 4.420 nan 0.000 0.212 18 P C 1.850 179.150 177.300 0.000 0.000 1.128 18 P CA 2.385 65.485 63.100 0.000 0.000 0.961 18 P CB -0.104 31.596 31.700 0.000 0.000 0.782 19 V N -0.401 119.513 119.914 0.000 0.000 2.252 19 V HA -0.336 3.784 4.120 0.000 0.000 0.255 19 V C 2.377 178.471 176.094 -0.000 0.000 1.071 19 V CA 2.469 64.768 62.300 -0.000 0.000 1.050 19 V CB -1.246 30.577 31.823 -0.000 0.000 0.654 19 V HN 0.258 nan 8.190 nan 0.000 0.448 20 E N -0.805 119.395 120.200 -0.000 0.000 2.158 20 E HA -0.100 4.250 4.350 0.000 0.000 0.191 20 E C 2.257 178.856 176.600 -0.000 0.000 0.982 20 E CA 0.562 56.962 56.400 -0.001 0.000 0.823 20 E CB -0.034 29.666 29.700 -0.001 0.000 0.766 20 E HN 0.560 nan 8.360 nan 0.000 0.468 21 L N 0.900 122.123 121.223 -0.000 0.000 2.017 21 L HA -0.224 4.116 4.340 0.000 0.000 0.208 21 L C 2.227 179.097 176.870 0.000 0.000 1.073 21 L CA 1.445 56.286 54.840 0.000 0.000 0.745 21 L CB -0.223 41.836 42.059 0.001 0.000 0.894 21 L HN 0.201 nan 8.230 nan 0.000 0.432 22 E N -0.099 120.101 120.200 0.000 0.000 2.005 22 E HA -0.269 4.081 4.350 0.000 0.000 0.198 22 E C 2.045 178.645 176.600 -0.000 0.000 1.010 22 E CA 1.233 57.633 56.400 0.000 0.000 0.825 22 E CB -0.206 29.494 29.700 0.000 0.000 0.769 22 E HN 0.363 nan 8.360 nan 0.000 0.456 23 K N 0.467 120.867 120.400 -0.001 0.000 2.184 23 K HA -0.256 4.064 4.320 0.000 0.000 0.210 23 K C 2.220 178.819 176.600 -0.002 0.000 1.048 23 K CA 1.282 57.568 56.287 -0.002 0.000 0.931 23 K CB -0.393 32.106 32.500 -0.002 0.000 0.718 23 K HN 0.078 nan 8.250 nan 0.000 0.465 24 L N 1.046 122.268 121.223 -0.001 0.000 1.961 24 L HA -0.168 4.172 4.340 0.000 0.000 0.210 24 L C 2.180 179.049 176.870 -0.001 0.000 1.072 24 L CA 1.511 56.350 54.840 -0.001 0.000 0.749 24 L CB -0.736 41.323 42.059 -0.001 0.000 0.889 24 L HN -0.092 nan 8.230 nan 0.000 0.432 25 V N 0.577 120.491 119.914 -0.000 0.000 2.220 25 V HA -0.380 3.740 4.120 0.000 0.000 0.250 25 V C 2.751 178.846 176.094 0.001 0.000 1.056 25 V CA 2.387 64.687 62.300 0.001 0.000 1.016 25 V CB -0.844 30.980 31.823 0.002 0.000 0.639 25 V HN 0.499 nan 8.190 nan 0.000 0.446 26 R N -0.216 120.285 120.500 0.001 0.000 2.165 26 R HA -0.295 4.045 4.340 0.000 0.000 0.254 26 R C 2.219 178.518 176.300 -0.001 0.000 1.153 26 R CA 2.454 58.554 56.100 0.000 0.000 0.971 26 R CB -0.526 29.774 30.300 -0.001 0.000 0.878 26 R HN 0.720 nan 8.270 nan 0.000 0.449 27 E N 0.119 120.317 120.200 -0.003 0.000 2.016 27 E HA -0.098 4.252 4.350 0.000 0.000 0.190 27 E C 2.015 178.613 176.600 -0.003 0.000 0.985 27 E CA 0.417 56.815 56.400 -0.005 0.000 0.802 27 E CB -0.057 29.640 29.700 -0.006 0.000 0.762 27 E HN 0.079 nan 8.360 nan 0.000 0.448 28 K N 1.264 121.663 120.400 -0.002 0.000 2.144 28 K HA -0.185 4.135 4.320 0.000 0.000 0.209 28 K C 1.917 178.518 176.600 0.001 0.000 1.047 28 K CA 1.183 57.469 56.287 -0.002 0.000 0.927 28 K CB -0.188 32.311 32.500 -0.001 0.000 0.716 28 K HN 0.048 nan 8.250 nan 0.000 0.454 29 K N 0.444 120.846 120.400 0.004 0.000 2.026 29 K HA -0.160 4.160 4.320 0.000 0.000 0.208 29 K C 2.099 178.709 176.600 0.015 0.000 1.048 29 K CA 1.416 57.709 56.287 0.010 0.000 0.929 29 K CB -0.312 32.194 32.500 0.010 0.000 0.713 29 K HN 0.359 nan 8.250 nan 0.000 0.439 30 R N 1.342 121.847 120.500 0.008 0.000 2.152 30 R HA -0.064 4.276 4.340 0.000 0.000 0.232 30 R C 1.658 177.962 176.300 0.006 0.000 1.117 30 R CA 1.411 57.514 56.100 0.005 0.000 0.981 30 R CB -0.259 30.035 30.300 -0.011 0.000 0.870 30 R HN 0.205 nan 8.270 nan 0.000 0.451 31 E N 0.565 120.767 120.200 0.003 0.000 2.150 31 E HA -0.127 4.223 4.350 0.000 0.000 0.193 31 E C 1.794 178.403 176.600 0.014 0.000 0.985 31 E CA 0.591 56.993 56.400 0.002 0.000 0.814 31 E CB 0.031 29.729 29.700 -0.005 0.000 0.752 31 E HN 0.224 nan 8.360 nan 0.000 0.466 32 L N 1.015 122.250 121.223 0.020 0.000 1.973 32 L HA -0.157 4.183 4.340 0.000 0.000 0.208 32 L C 2.325 179.234 176.870 0.065 0.000 1.073 32 L CA 1.667 56.524 54.840 0.028 0.000 0.746 32 L CB -1.023 41.050 42.059 0.023 0.000 0.891 32 L HN 0.269 nan 8.230 nan 0.000 0.433 33 M N -0.427 119.226 119.600 0.090 0.000 2.103 33 M HA -0.340 4.140 4.480 0.000 0.000 0.255 33 M C 2.030 178.482 176.300 0.253 0.000 1.074 33 M CA 2.222 57.636 55.300 0.190 0.000 1.090 33 M CB -0.201 32.500 32.600 0.169 0.000 1.325 33 M HN 0.324 nan 8.290 nan 0.000 0.403 34 E N 0.111 120.378 120.200 0.111 0.000 2.070 34 E HA -0.230 4.120 4.350 0.000 0.000 0.197 34 E C 1.957 178.630 176.600 0.122 0.000 1.004 34 E CA 1.963 58.408 56.400 0.075 0.000 0.805 34 E CB -0.212 29.495 29.700 0.012 0.000 0.744 34 E HN 0.583 nan 8.360 nan 0.000 0.451 35 L N -0.024 121.248 121.223 0.082 0.000 2.056 35 L HA -0.150 4.190 4.340 0.000 0.000 0.207 35 L C 2.703 179.619 176.870 0.077 0.000 1.078 35 L CA 0.933 55.807 54.840 0.058 0.000 0.749 35 L CB -0.408 41.661 42.059 0.016 0.000 0.901 35 L HN 0.101 nan 8.230 nan 0.000 0.433 36 R N -0.257 120.298 120.500 0.091 0.000 2.103 36 R HA -0.209 4.131 4.340 0.000 0.000 0.242 36 R C 2.304 178.602 176.300 -0.003 0.000 1.142 36 R CA 1.893 58.013 56.100 0.034 0.000 0.960 36 R CB -0.317 30.000 30.300 0.028 0.000 0.858 36 R HN 0.203 nan 8.270 nan 0.000 0.439 37 F N 0.511 120.457 119.950 -0.007 0.000 2.259 37 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 37 F C 2.458 178.255 175.800 -0.005 0.000 1.088 37 F CA 1.220 59.217 58.000 -0.006 0.000 1.358 37 F CB 0.017 39.013 39.000 -0.005 0.000 1.040 37 F HN 0.073 nan 8.300 nan 0.000 0.505 38 Q N -0.766 119.134 119.800 0.167 0.000 2.302 38 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 38 Q C 2.468 178.495 176.000 0.045 0.000 0.936 38 Q CA 0.755 56.613 55.803 0.092 0.000 0.886 38 Q CB -0.199 28.581 28.738 0.069 0.000 0.986 38 Q HN 0.381 nan 8.270 nan 0.000 0.487 39 A N 1.391 124.228 122.820 0.028 0.000 1.883 39 A HA -0.248 4.073 4.320 0.000 0.000 0.217 39 A C 2.303 179.881 177.584 -0.009 0.000 1.186 39 A CA 2.065 54.104 52.037 0.004 0.000 0.624 39 A CB -0.757 18.238 19.000 -0.008 0.000 0.822 39 A HN 0.455 nan 8.150 nan 0.000 0.444 40 S N 1.109 116.789 115.700 -0.033 0.000 2.343 40 S HA -0.188 4.282 4.470 0.000 0.000 0.219 40 S C 1.893 176.480 174.600 -0.021 0.000 1.033 40 S CA 1.442 59.613 58.200 -0.049 0.000 1.014 40 S CB -1.251 61.881 63.200 -0.112 0.000 0.915 40 S HN 0.957 nan 8.310 nan 0.000 0.435 41 I N -0.632 119.938 120.570 0.001 0.000 3.010 41 I HA 0.234 4.404 4.170 0.000 0.000 0.271 41 I C 1.946 178.072 176.117 0.015 0.000 1.293 41 I CA 0.762 62.072 61.300 0.016 0.000 1.452 41 I CB -1.326 36.700 38.000 0.043 0.000 1.082 41 I HN 0.532 nan 8.210 nan 0.000 0.484 42 G N 0.742 109.549 108.800 0.011 0.000 2.779 42 G HA2 -0.337 3.623 3.960 0.000 0.000 0.230 42 G HA3 -0.337 3.623 3.960 0.000 0.000 0.230 42 G C 0.428 175.339 174.900 0.018 0.000 1.243 42 G CA 0.278 45.385 45.100 0.012 0.000 0.769 42 G HN 0.544 nan 8.290 nan 0.000 0.516 43 Q N 1.480 121.292 119.800 0.021 0.000 2.604 43 Q HA 0.305 4.645 4.340 0.000 0.000 0.307 43 Q C 0.970 176.985 176.000 0.025 0.000 1.208 43 Q CA 1.110 56.926 55.803 0.023 0.000 1.059 43 Q CB -0.568 28.186 28.738 0.026 0.000 1.127 43 Q HN 0.900 nan 8.270 nan 0.000 0.425 44 L N 1.620 122.857 121.223 0.022 0.000 0.586 44 L HA -0.277 4.063 4.340 0.000 0.000 0.356 44 L C -0.681 176.203 176.870 0.024 0.000 1.005 44 L CA 0.704 55.557 54.840 0.023 0.000 1.223 44 L CB -0.772 41.300 42.059 0.023 0.000 0.023 44 L HN 0.968 nan 8.230 nan 0.000 0.092 45 S N 0.520 116.235 115.700 0.026 0.000 2.402 45 S HA 0.180 4.650 4.470 0.000 0.000 0.308 45 S C -0.945 173.678 174.600 0.040 0.000 0.596 45 S CA -0.959 57.256 58.200 0.025 0.000 0.706 45 S CB 0.586 63.799 63.200 0.020 0.000 1.117 45 S HN 0.556 nan 8.310 nan 0.000 0.518 46 Q N 2.208 122.040 119.800 0.054 0.000 2.465 46 Q HA 0.443 4.783 4.340 0.000 0.000 0.361 46 Q C 0.846 176.967 176.000 0.201 0.000 0.957 46 Q CA -0.110 55.765 55.803 0.119 0.000 1.065 46 Q CB -0.318 28.516 28.738 0.160 0.000 1.274 46 Q HN 0.696 nan 8.270 nan 0.000 0.421 47 N N 1.232 120.001 118.700 0.115 0.000 1.320 47 N HA -0.376 4.364 4.740 0.000 0.000 0.139 47 N C 1.171 176.745 175.510 0.105 0.000 0.550 47 N CA 2.252 55.371 53.050 0.115 0.000 1.036 47 N CB -1.283 37.282 38.487 0.130 0.000 1.344 47 N HN 0.712 nan 8.380 nan 0.000 0.468 48 H N 1.415 120.488 119.070 0.004 0.000 2.329 48 H HA -0.295 4.261 4.556 0.000 0.000 0.272 48 H C 1.446 176.777 175.328 0.006 0.000 1.156 48 H CA 2.592 58.642 56.048 0.005 0.000 1.146 48 H CB -0.890 28.874 29.762 0.004 0.000 1.396 48 H HN 0.493 nan 8.280 nan 0.000 0.480 49 K N 0.732 120.645 120.400 -0.812 0.000 2.163 49 K HA -0.168 4.152 4.320 0.000 0.000 0.210 49 K C 2.688 179.169 176.600 -0.198 0.000 1.048 49 K CA 1.832 57.813 56.287 -0.509 0.000 0.928 49 K CB -0.355 31.925 32.500 -0.367 0.000 0.716 49 K HN 0.491 nan 8.250 nan 0.000 0.459 50 I N 0.648 121.147 120.570 -0.119 0.000 2.162 50 I HA -0.261 3.909 4.170 0.000 0.000 0.238 50 I C 2.567 178.666 176.117 -0.030 0.000 1.076 50 I CA 1.046 62.316 61.300 -0.051 0.000 1.353 50 I CB -0.248 37.738 38.000 -0.024 0.000 1.063 50 I HN 0.189 nan 8.210 nan 0.000 0.408 51 R N 0.835 121.328 120.500 -0.011 0.000 2.094 51 R HA -0.199 4.141 4.340 0.000 0.000 0.239 51 R C 1.876 178.177 176.300 0.002 0.000 1.137 51 R CA 1.780 57.884 56.100 0.007 0.000 0.943 51 R CB -0.957 29.361 30.300 0.029 0.000 0.850 51 R HN 0.332 nan 8.270 nan 0.000 0.433 52 D N 1.114 121.513 120.400 -0.002 0.000 2.126 52 D HA -0.199 4.441 4.640 0.000 0.000 0.190 52 D C 1.956 178.248 176.300 -0.012 0.000 1.001 52 D CA 1.303 55.303 54.000 -0.001 0.000 0.841 52 D CB -0.173 40.620 40.800 -0.011 0.000 0.949 52 D HN 0.179 nan 8.370 nan 0.000 0.446 53 L N 0.814 122.019 121.223 -0.031 0.000 2.027 53 L HA -0.174 4.166 4.340 0.000 0.000 0.206 53 L C 2.402 179.266 176.870 -0.010 0.000 1.074 53 L CA 1.210 56.037 54.840 -0.022 0.000 0.745 53 L CB -0.126 41.915 42.059 -0.030 0.000 0.898 53 L HN -0.047 nan 8.230 nan 0.000 0.433 54 K N 0.066 120.461 120.400 -0.008 0.000 2.089 54 K HA -0.257 4.063 4.320 0.000 0.000 0.210 54 K C 2.076 178.676 176.600 0.001 0.000 1.048 54 K CA 1.701 57.987 56.287 -0.002 0.000 0.926 54 K CB -0.367 32.133 32.500 -0.000 0.000 0.714 54 K HN 0.421 nan 8.250 nan 0.000 0.448 55 R N 0.645 121.146 120.500 0.002 0.000 2.093 55 R HA -0.045 4.295 4.340 0.000 0.000 0.224 55 R C 2.534 178.836 176.300 0.004 0.000 1.101 55 R CA 0.888 56.991 56.100 0.005 0.000 0.979 55 R CB -0.070 30.235 30.300 0.008 0.000 0.877 55 R HN 0.328 nan 8.270 nan 0.000 0.441 56 Q N 0.448 120.249 119.800 0.002 0.000 2.061 56 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 56 Q C 2.116 178.117 176.000 0.002 0.000 0.984 56 Q CA 1.372 57.176 55.803 0.002 0.000 0.846 56 Q CB -0.135 28.603 28.738 -0.001 0.000 0.902 56 Q HN 0.296 nan 8.270 nan 0.000 0.421 57 I N 0.942 121.512 120.570 0.001 0.000 2.181 57 I HA -0.328 3.842 4.170 0.000 0.000 0.247 57 I C 2.359 178.478 176.117 0.003 0.000 1.081 57 I CA 1.746 63.047 61.300 0.002 0.000 1.340 57 I CB -1.797 36.205 38.000 0.003 0.000 1.036 57 I HN 0.145 nan 8.210 nan 0.000 0.417 58 A N 1.004 123.826 122.820 0.003 0.000 1.841 58 A HA -0.188 4.132 4.320 0.000 0.000 0.214 58 A C 2.543 180.129 177.584 0.003 0.000 1.195 58 A CA 1.509 53.548 52.037 0.003 0.000 0.611 58 A CB -0.738 18.264 19.000 0.004 0.000 0.835 58 A HN 0.292 nan 8.150 nan 0.000 0.443 59 R N -0.682 119.820 120.500 0.004 0.000 2.119 59 R HA -0.159 4.181 4.340 0.000 0.000 0.246 59 R C 2.097 178.399 176.300 0.003 0.000 1.146 59 R CA 1.735 57.837 56.100 0.004 0.000 0.962 59 R CB -0.558 29.745 30.300 0.004 0.000 0.863 59 R HN 0.561 nan 8.270 nan 0.000 0.442 60 L N 0.248 121.472 121.223 0.003 0.000 2.056 60 L HA -0.175 4.165 4.340 0.000 0.000 0.207 60 L C 2.366 179.238 176.870 0.002 0.000 1.078 60 L CA 1.028 55.869 54.840 0.002 0.000 0.749 60 L CB -0.317 41.743 42.059 0.002 0.000 0.901 60 L HN 0.259 nan 8.230 nan 0.000 0.433 61 L N -0.690 120.534 121.223 0.002 0.000 2.201 61 L HA -0.156 4.184 4.340 0.000 0.000 0.212 61 L C 2.515 179.386 176.870 0.002 0.000 1.105 61 L CA 1.143 55.984 54.840 0.002 0.000 0.775 61 L CB -0.615 41.445 42.059 0.003 0.000 0.913 61 L HN 0.363 nan 8.230 nan 0.000 0.440 62 T N -1.107 113.449 114.554 0.002 0.000 2.770 62 T HA -0.123 4.227 4.350 0.000 0.000 0.263 62 T C 2.011 176.712 174.700 0.002 0.000 1.039 62 T CA 0.939 63.040 62.100 0.002 0.000 1.142 62 T CB -0.325 68.545 68.868 0.003 0.000 0.868 62 T HN 0.023 nan 8.240 nan 0.000 0.435 63 V N 2.430 122.345 119.914 0.002 0.000 2.252 63 V HA -0.138 3.982 4.120 0.000 0.000 0.249 63 V C 2.513 178.608 176.094 0.002 0.000 1.056 63 V CA 1.295 63.596 62.300 0.002 0.000 1.022 63 V CB -0.780 31.044 31.823 0.002 0.000 0.641 63 V HN 0.428 nan 8.190 nan 0.000 0.445 64 L N 0.153 121.377 121.223 0.002 0.000 2.270 64 L HA -0.259 4.081 4.340 0.000 0.000 0.217 64 L C 1.913 178.784 176.870 0.001 0.000 1.107 64 L CA 2.288 57.129 54.840 0.001 0.000 0.772 64 L CB -1.014 41.046 42.059 0.002 0.000 0.902 64 L HN 0.470 nan 8.230 nan 0.000 0.439 65 N N -0.287 118.414 118.700 0.002 0.000 2.349 65 N HA -0.131 4.609 4.740 0.000 0.000 0.180 65 N C 1.685 177.196 175.510 0.001 0.000 1.024 65 N CA 1.130 54.181 53.050 0.002 0.000 0.869 65 N CB 0.063 38.551 38.487 0.002 0.000 1.022 65 N HN 0.448 nan 8.380 nan 0.000 0.433 66 E N 0.876 121.077 120.200 0.001 0.000 2.171 66 E HA -0.238 4.112 4.350 0.000 0.000 0.197 66 E C 1.247 177.848 176.600 0.001 0.000 0.997 66 E CA 0.936 57.336 56.400 0.001 0.000 0.810 66 E CB -0.111 29.589 29.700 0.002 0.000 0.738 66 E HN 0.212 nan 8.360 nan 0.000 0.467 67 K N 0.759 121.160 120.400 0.001 0.000 2.026 67 K HA -0.035 4.285 4.320 0.000 0.000 0.208 67 K C 1.184 177.784 176.600 0.001 0.000 1.048 67 K CA 0.703 56.990 56.287 0.001 0.000 0.929 67 K CB -0.081 32.419 32.500 0.001 0.000 0.713 67 K HN 0.065 nan 8.250 nan 0.000 0.439 68 R N 1.935 122.436 120.500 0.001 0.000 3.688 68 R HA 0.087 4.427 4.340 0.000 0.000 0.194 68 R C 0.809 177.109 176.300 0.001 0.000 1.677 68 R CA 0.270 56.370 56.100 0.001 0.000 1.351 68 R CB -0.188 30.113 30.300 0.001 0.000 1.338 68 R HN 0.279 nan 8.270 nan 0.000 0.731 69 R N -0.123 120.377 120.500 0.001 0.000 2.771 69 R HA -0.016 4.324 4.340 0.000 0.000 0.177 69 R C 1.197 177.497 176.300 0.001 0.000 0.937 69 R CA -0.019 56.081 56.100 0.001 0.000 1.536 69 R CB 0.169 30.469 30.300 0.001 0.000 1.696 69 R HN 0.204 nan 8.270 nan 0.000 0.550 70 Q N 0.351 120.151 119.800 0.001 0.000 2.167 70 Q HA 0.090 4.430 4.340 0.000 0.000 0.251 70 Q C 0.246 176.246 176.000 0.001 0.000 0.768 70 Q CA 0.547 56.350 55.803 0.001 0.000 0.944 70 Q CB 0.340 29.078 28.738 0.001 0.000 1.179 70 Q HN 0.279 nan 8.270 nan 0.000 0.478 71 N N 0.491 119.191 118.700 0.001 0.000 2.377 71 N HA 0.341 5.081 4.740 0.000 0.000 0.259 71 N C -0.406 175.104 175.510 0.001 0.000 1.332 71 N CA 0.136 53.186 53.050 0.001 0.000 0.877 71 N CB 1.051 39.538 38.487 0.001 0.000 1.299 71 N HN 0.196 nan 8.380 nan 0.000 0.501 72 A N 0.000 122.820 122.820 0.001 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 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000