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 2qsb_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRVDQNLFNE VXYLLDELSQ DITVPKNVRK VAQDSKAKLS QENESLDLRC DATA SEQUENCE ATVLSXLDEX ANDPNVPAHG RTDLYTIISK LEALS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.005 0.000 1.182 2 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 2 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 3 R N 0.535 121.040 120.500 0.008 0.000 2.081 3 R HA -0.071 4.269 4.340 0.001 0.000 0.235 3 R C 2.088 178.402 176.300 0.024 0.000 1.131 3 R CA 1.864 57.973 56.100 0.015 0.000 0.960 3 R CB -0.260 30.047 30.300 0.012 0.000 0.856 3 R HN 0.454 nan 8.270 nan 0.000 0.436 4 V N 1.467 121.394 119.914 0.022 0.000 2.255 4 V HA -0.278 3.843 4.120 0.001 0.000 0.247 4 V C 1.606 177.725 176.094 0.042 0.000 1.051 4 V CA 2.065 64.381 62.300 0.028 0.000 1.018 4 V CB -0.391 31.446 31.823 0.023 0.000 0.641 4 V HN 0.296 nan 8.190 nan 0.000 0.445 5 D N -0.907 119.517 120.400 0.039 0.000 2.097 5 D HA -0.156 4.485 4.640 0.001 0.000 0.197 5 D C 2.190 178.543 176.300 0.088 0.000 0.984 5 D CA 1.255 55.289 54.000 0.056 0.000 0.826 5 D CB -0.291 40.527 40.800 0.029 0.000 0.973 5 D HN 0.385 nan 8.370 nan 0.000 0.460 6 Q N 0.912 120.747 119.800 0.059 0.000 2.124 6 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 6 Q C 1.656 177.737 176.000 0.135 0.000 0.977 6 Q CA 1.259 57.111 55.803 0.081 0.000 0.850 6 Q CB -0.402 28.354 28.738 0.030 0.000 0.901 6 Q HN 0.286 nan 8.270 nan 0.000 0.429 7 N N -0.607 118.147 118.700 0.090 0.000 2.058 7 N HA -0.156 4.584 4.740 0.001 0.000 0.191 7 N C 1.774 177.340 175.510 0.094 0.000 1.037 7 N CA 1.419 54.516 53.050 0.079 0.000 0.848 7 N CB -0.131 38.384 38.487 0.047 0.000 1.021 7 N HN 0.333 nan 8.380 nan 0.000 0.422 8 L N 0.005 121.286 121.223 0.098 0.000 2.043 8 L HA -0.200 4.141 4.340 0.001 0.000 0.212 8 L C 2.436 179.377 176.870 0.118 0.000 1.075 8 L CA 1.316 56.212 54.840 0.094 0.000 0.752 8 L CB -0.598 41.515 42.059 0.091 0.000 0.891 8 L HN 0.199 nan 8.230 nan 0.000 0.432 9 F N 1.109 121.074 119.950 0.026 0.000 2.102 9 F HA -0.234 4.294 4.527 0.001 0.000 0.298 9 F C 2.419 178.242 175.800 0.038 0.000 1.105 9 F CA 1.641 59.658 58.000 0.028 0.000 1.239 9 F CB -0.239 38.774 39.000 0.021 0.000 0.991 9 F HN 0.124 nan 8.300 nan 0.000 0.474 10 N N 0.757 119.564 118.700 0.177 0.000 2.104 10 N HA -0.194 4.547 4.740 0.001 0.000 0.190 10 N C 1.736 177.262 175.510 0.027 0.000 1.024 10 N CA 1.872 54.975 53.050 0.089 0.000 0.853 10 N CB -0.575 37.972 38.487 0.100 0.000 1.008 10 N HN 0.491 nan 8.380 nan 0.000 0.424 11 E N 0.308 120.531 120.200 0.038 0.000 2.072 11 E HA -0.042 4.308 4.350 0.001 0.000 0.191 11 E C 0.700 177.325 176.600 0.042 0.000 0.985 11 E CA 0.340 56.782 56.400 0.070 0.000 0.801 11 E CB 0.096 29.830 29.700 0.058 0.000 0.750 11 E HN 0.004 nan 8.360 nan 0.000 0.452 15 L N 0.979 122.092 121.223 -0.184 0.000 2.093 15 L HA -0.139 4.202 4.340 0.001 0.000 0.208 15 L C 2.064 178.799 176.870 -0.225 0.000 1.085 15 L CA 1.671 56.360 54.840 -0.253 0.000 0.755 15 L CB -0.454 41.566 42.059 -0.065 0.000 0.904 15 L HN 0.323 nan 8.230 nan 0.000 0.435 16 L N -0.400 120.723 121.223 -0.166 0.000 2.093 16 L HA -0.239 4.102 4.340 0.001 0.000 0.208 16 L C 2.140 178.921 176.870 -0.148 0.000 1.085 16 L CA 1.353 56.110 54.840 -0.139 0.000 0.755 16 L CB -0.426 41.561 42.059 -0.120 0.000 0.904 16 L HN 0.282 nan 8.230 nan 0.000 0.435 17 D N -0.379 119.918 120.400 -0.172 0.000 2.097 17 D HA -0.210 4.430 4.640 0.001 0.000 0.195 17 D C 2.134 178.322 176.300 -0.186 0.000 0.989 17 D CA 1.034 54.943 54.000 -0.151 0.000 0.827 17 D CB 0.217 40.948 40.800 -0.116 0.000 0.966 17 D HN 0.137 nan 8.370 nan 0.000 0.456 18 E N 0.005 120.016 120.200 -0.315 0.000 2.058 18 E HA -0.182 4.168 4.350 0.001 0.000 0.194 18 E C 2.192 178.696 176.600 -0.161 0.000 0.997 18 E CA 0.500 56.734 56.400 -0.277 0.000 0.801 18 E CB -0.515 28.928 29.700 -0.428 0.000 0.746 18 E HN 0.325 nan 8.360 nan 0.000 0.450 19 L N 1.470 122.602 121.223 -0.152 0.000 2.046 19 L HA -0.160 4.180 4.340 0.001 0.000 0.208 19 L C 2.416 179.237 176.870 -0.082 0.000 1.077 19 L CA 2.201 56.979 54.840 -0.103 0.000 0.747 19 L CB -0.784 41.212 42.059 -0.104 0.000 0.896 19 L HN 0.112 nan 8.230 nan 0.000 0.432 20 S N -1.735 113.914 115.700 -0.086 0.000 2.442 20 S HA -0.160 4.310 4.470 0.001 0.000 0.236 20 S C 1.633 176.202 174.600 -0.052 0.000 1.007 20 S CA 0.874 59.036 58.200 -0.064 0.000 0.965 20 S CB -0.403 62.760 63.200 -0.061 0.000 0.773 20 S HN 0.601 nan 8.310 nan 0.000 0.504 21 Q N 0.928 120.693 119.800 -0.057 0.000 2.282 21 Q HA 0.302 4.642 4.340 0.001 0.000 0.206 21 Q C -0.553 175.428 176.000 -0.031 0.000 0.878 21 Q CA 0.093 55.871 55.803 -0.042 0.000 0.944 21 Q CB -0.046 28.666 28.738 -0.044 0.000 1.100 21 Q HN 0.558 nan 8.270 nan 0.000 0.509 22 D N 1.093 121.474 120.400 -0.031 0.000 2.365 22 D HA 0.068 4.709 4.640 0.001 0.000 0.237 22 D C 1.034 177.336 176.300 0.002 0.000 1.190 22 D CA -0.384 53.610 54.000 -0.010 0.000 0.867 22 D CB 0.651 41.450 40.800 -0.002 0.000 1.050 22 D HN 0.021 nan 8.370 nan 0.000 0.491 23 I N 1.592 122.166 120.570 0.006 0.000 3.176 23 I HA -0.037 4.133 4.170 0.001 0.000 0.275 23 I C 1.749 177.881 176.117 0.025 0.000 1.298 23 I CA 0.781 62.086 61.300 0.008 0.000 1.445 23 I CB -1.283 36.718 38.000 0.002 0.000 1.075 23 I HN 0.321 nan 8.210 nan 0.000 0.482 24 T N -1.177 113.411 114.554 0.057 0.000 3.129 24 T HA 0.332 4.683 4.350 0.001 0.000 0.251 24 T C 0.608 175.382 174.700 0.124 0.000 1.117 24 T CA 0.247 62.414 62.100 0.111 0.000 1.034 24 T CB -0.934 68.027 68.868 0.154 0.000 0.968 24 T HN 0.318 nan 8.240 nan 0.000 0.526 25 V N -2.329 117.608 119.914 0.040 0.000 2.994 25 V HA 0.767 4.888 4.120 0.001 0.000 0.318 25 V C -3.115 172.960 176.094 -0.032 0.000 1.085 25 V CA -3.316 58.961 62.300 -0.039 0.000 0.998 25 V CB 1.514 33.279 31.823 -0.097 0.000 1.063 25 V HN -0.135 nan 8.190 nan 0.000 0.447 26 P HA 0.215 nan 4.420 nan 0.000 0.270 26 P C 0.386 177.666 177.300 -0.034 0.000 1.223 26 P CA -0.286 62.793 63.100 -0.034 0.000 0.785 26 P CB 0.405 32.081 31.700 -0.040 0.000 0.923 27 K N 2.266 122.650 120.400 -0.026 0.000 2.211 27 K HA -0.227 4.093 4.320 0.001 0.000 0.204 27 K C 1.249 177.831 176.600 -0.030 0.000 1.047 27 K CA 1.816 58.088 56.287 -0.025 0.000 0.935 27 K CB -0.704 31.785 32.500 -0.019 0.000 0.728 27 K HN 0.326 nan 8.250 nan 0.000 0.452 28 N N 1.693 120.374 118.700 -0.032 0.000 2.270 28 N HA -0.124 4.616 4.740 0.001 0.000 0.181 28 N C 1.660 177.144 175.510 -0.043 0.000 1.016 28 N CA 1.466 54.496 53.050 -0.034 0.000 0.870 28 N CB -0.606 37.862 38.487 -0.032 0.000 0.979 28 N HN 0.170 nan 8.380 nan 0.000 0.431 29 V N 1.167 121.049 119.914 -0.053 0.000 2.379 29 V HA -0.080 4.041 4.120 0.001 0.000 0.245 29 V C 2.677 178.735 176.094 -0.060 0.000 1.044 29 V CA 1.450 63.711 62.300 -0.066 0.000 1.036 29 V CB -0.603 31.169 31.823 -0.086 0.000 0.664 29 V HN 0.243 nan 8.190 nan 0.000 0.453 30 R N 0.228 120.698 120.500 -0.051 0.000 2.096 30 R HA -0.202 4.138 4.340 0.001 0.000 0.235 30 R C 2.380 178.655 176.300 -0.042 0.000 1.127 30 R CA 1.603 57.675 56.100 -0.047 0.000 0.968 30 R CB -0.289 29.989 30.300 -0.037 0.000 0.861 30 R HN 0.330 nan 8.270 nan 0.000 0.440 31 K N 0.718 121.097 120.400 -0.037 0.000 2.057 31 K HA -0.066 4.254 4.320 0.001 0.000 0.206 31 K C 1.806 178.386 176.600 -0.033 0.000 1.050 31 K CA 1.037 57.306 56.287 -0.031 0.000 0.935 31 K CB -0.545 31.939 32.500 -0.026 0.000 0.715 31 K HN 0.007 nan 8.250 nan 0.000 0.439 32 V N 0.562 120.453 119.914 -0.039 0.000 2.515 32 V HA -0.144 3.976 4.120 0.001 0.000 0.250 32 V C 2.038 178.105 176.094 -0.045 0.000 1.058 32 V CA 1.988 64.264 62.300 -0.040 0.000 1.064 32 V CB -0.514 31.282 31.823 -0.045 0.000 0.675 32 V HN 0.449 nan 8.190 nan 0.000 0.461 33 A N -0.935 121.853 122.820 -0.053 0.000 1.898 33 A HA -0.219 4.102 4.320 0.001 0.000 0.216 33 A C 2.083 179.635 177.584 -0.052 0.000 1.181 33 A CA 1.693 53.694 52.037 -0.061 0.000 0.620 33 A CB -0.424 18.533 19.000 -0.072 0.000 0.819 33 A HN 0.656 nan 8.150 nan 0.000 0.442 34 Q N -0.234 119.540 119.800 -0.043 0.000 2.050 34 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 34 Q C 1.376 177.360 176.000 -0.026 0.000 0.980 34 Q CA 1.547 57.330 55.803 -0.034 0.000 0.840 34 Q CB -0.422 28.300 28.738 -0.027 0.000 0.898 34 Q HN 0.580 nan 8.270 nan 0.000 0.424 35 D N 0.412 120.798 120.400 -0.024 0.000 2.178 35 D HA -0.066 4.574 4.640 0.001 0.000 0.201 35 D C 1.981 178.271 176.300 -0.015 0.000 0.980 35 D CA 0.842 54.832 54.000 -0.016 0.000 0.842 35 D CB -0.062 40.729 40.800 -0.015 0.000 0.948 35 D HN 0.052 nan 8.370 nan 0.000 0.472 36 S N 0.363 116.048 115.700 -0.025 0.000 2.368 36 S HA -0.096 4.374 4.470 0.001 0.000 0.224 36 S C 1.804 176.388 174.600 -0.027 0.000 1.029 36 S CA 0.801 58.985 58.200 -0.026 0.000 0.988 36 S CB 0.071 63.247 63.200 -0.039 0.000 0.838 36 S HN 0.267 nan 8.310 nan 0.000 0.462 37 K N 1.463 121.840 120.400 -0.039 0.000 2.032 37 K HA -0.059 4.262 4.320 0.001 0.000 0.209 37 K C 2.435 179.032 176.600 -0.005 0.000 1.048 37 K CA 1.289 57.552 56.287 -0.040 0.000 0.927 37 K CB -0.381 32.093 32.500 -0.043 0.000 0.712 37 K HN 0.329 nan 8.250 nan 0.000 0.441 38 A N 1.768 124.588 122.820 -0.000 0.000 1.908 38 A HA -0.238 4.082 4.320 0.001 0.000 0.218 38 A C 2.062 179.662 177.584 0.027 0.000 1.181 38 A CA 1.922 53.968 52.037 0.014 0.000 0.627 38 A CB -0.369 18.636 19.000 0.007 0.000 0.818 38 A HN 0.135 nan 8.150 nan 0.000 0.445 39 K N 0.177 120.590 120.400 0.022 0.000 2.057 39 K HA 0.016 4.336 4.320 0.001 0.000 0.207 39 K C 1.674 178.311 176.600 0.062 0.000 1.049 39 K CA 1.430 57.736 56.287 0.033 0.000 0.931 39 K CB -0.636 31.878 32.500 0.022 0.000 0.714 39 K HN 0.451 nan 8.250 nan 0.000 0.440 40 L N 0.423 121.690 121.223 0.073 0.000 2.265 40 L HA -0.084 4.256 4.340 0.001 0.000 0.215 40 L C 1.412 178.419 176.870 0.229 0.000 1.117 40 L CA 1.008 55.944 54.840 0.160 0.000 0.782 40 L CB -0.185 41.930 42.059 0.093 0.000 0.914 40 L HN 0.088 nan 8.230 nan 0.000 0.441 41 S N -0.978 114.809 115.700 0.144 0.000 2.671 41 S HA 0.040 4.510 4.470 0.001 0.000 0.220 41 S C 0.586 175.235 174.600 0.082 0.000 0.951 41 S CA -0.021 58.259 58.200 0.134 0.000 0.932 41 S CB -0.092 63.163 63.200 0.092 0.000 0.777 41 S HN 0.400 nan 8.310 nan 0.000 0.508 42 Q N 1.582 121.424 119.800 0.069 0.000 2.664 42 Q HA 0.151 4.491 4.340 0.001 0.000 0.223 42 Q C 0.796 176.815 176.000 0.031 0.000 1.298 42 Q CA -0.268 55.560 55.803 0.042 0.000 0.965 42 Q CB 0.328 29.086 28.738 0.034 0.000 1.510 42 Q HN 0.108 nan 8.270 nan 0.000 0.567 43 E N 1.589 121.803 120.200 0.022 0.000 2.333 43 E HA -0.167 4.184 4.350 0.001 0.000 0.198 43 E C 0.445 177.037 176.600 -0.012 0.000 1.007 43 E CA 0.852 57.249 56.400 -0.005 0.000 0.845 43 E CB 0.392 30.085 29.700 -0.012 0.000 0.766 43 E HN 0.508 nan 8.360 nan 0.000 0.507 44 N N 0.532 119.231 118.700 -0.001 0.000 2.424 44 N HA -0.039 4.701 4.740 0.001 0.000 0.178 44 N C 0.472 175.981 175.510 -0.001 0.000 1.060 44 N CA 0.128 53.176 53.050 -0.003 0.000 0.901 44 N CB 0.286 38.773 38.487 -0.000 0.000 0.979 44 N HN 0.263 nan 8.380 nan 0.000 0.451 45 E N 1.023 121.226 120.200 0.005 0.000 2.343 45 E HA 0.143 4.494 4.350 0.001 0.000 0.269 45 E C -0.108 176.495 176.600 0.004 0.000 1.047 45 E CA -0.372 56.033 56.400 0.008 0.000 0.874 45 E CB 0.868 30.578 29.700 0.016 0.000 1.033 45 E HN 0.145 nan 8.360 nan 0.000 0.409 46 S N 3.495 119.197 115.700 0.003 0.000 2.558 46 S HA -0.091 4.379 4.470 0.001 0.000 0.288 46 S C 1.087 175.692 174.600 0.007 0.000 1.318 46 S CA -0.536 57.664 58.200 0.000 0.000 1.056 46 S CB 0.877 64.078 63.200 0.001 0.000 0.853 46 S HN 0.637 nan 8.310 nan 0.000 0.505 47 L N 2.320 123.542 121.223 -0.001 0.000 2.131 47 L HA -0.041 4.300 4.340 0.001 0.000 0.210 47 L C 1.967 178.858 176.870 0.034 0.000 1.092 47 L CA 2.451 57.299 54.840 0.014 0.000 0.759 47 L CB -1.018 41.031 42.059 -0.017 0.000 0.903 47 L HN 0.971 nan 8.230 nan 0.000 0.435 48 D N -1.368 119.045 120.400 0.022 0.000 2.234 48 D HA -0.203 4.437 4.640 0.001 0.000 0.205 48 D C 2.054 178.369 176.300 0.026 0.000 0.962 48 D CA 1.196 55.212 54.000 0.027 0.000 0.855 48 D CB -0.693 40.119 40.800 0.019 0.000 0.951 48 D HN 0.416 nan 8.370 nan 0.000 0.500 49 L N -0.426 120.810 121.223 0.022 0.000 2.141 49 L HA 0.017 4.358 4.340 0.001 0.000 0.209 49 L C 2.794 179.681 176.870 0.029 0.000 1.094 49 L CA 0.871 55.724 54.840 0.021 0.000 0.763 49 L CB -0.257 41.812 42.059 0.016 0.000 0.908 49 L HN -0.056 nan 8.230 nan 0.000 0.437 50 R N -1.008 119.515 120.500 0.039 0.000 2.066 50 R HA -0.121 4.219 4.340 0.001 0.000 0.232 50 R C 2.433 178.766 176.300 0.056 0.000 1.131 50 R CA 1.642 57.774 56.100 0.053 0.000 0.955 50 R CB -0.640 29.707 30.300 0.078 0.000 0.851 50 R HN 0.378 nan 8.270 nan 0.000 0.432 51 C N 0.137 119.476 119.300 0.064 0.000 2.429 51 C HA -0.052 4.408 4.460 0.001 0.000 0.277 51 C C 2.911 177.925 174.990 0.039 0.000 1.262 51 C CA 0.749 59.803 59.018 0.059 0.000 1.733 51 C CB -0.922 26.858 27.740 0.068 0.000 2.010 51 C HN 0.598 nan 8.230 nan 0.000 0.483 52 A N 0.261 123.101 122.820 0.033 0.000 1.902 52 A HA -0.177 4.144 4.320 0.001 0.000 0.217 52 A C 2.199 179.795 177.584 0.020 0.000 1.181 52 A CA 2.534 54.586 52.037 0.025 0.000 0.623 52 A CB -1.088 17.925 19.000 0.021 0.000 0.818 52 A HN 0.563 nan 8.150 nan 0.000 0.443 53 T N -0.368 114.198 114.554 0.020 0.000 2.737 53 T HA -0.104 4.246 4.350 0.001 0.000 0.265 53 T C 1.888 176.595 174.700 0.011 0.000 1.038 53 T CA 1.566 63.674 62.100 0.014 0.000 1.144 53 T CB -0.423 68.454 68.868 0.015 0.000 0.866 53 T HN 0.149 nan 8.240 nan 0.000 0.434 54 V N 1.522 121.444 119.914 0.014 0.000 2.343 54 V HA -0.112 4.008 4.120 0.001 0.000 0.247 54 V C 2.498 178.593 176.094 0.003 0.000 1.051 54 V CA 1.378 63.682 62.300 0.005 0.000 1.036 54 V CB -0.714 31.113 31.823 0.007 0.000 0.654 54 V HN 0.419 nan 8.190 nan 0.000 0.451 55 L N -0.072 121.158 121.223 0.013 0.000 2.042 55 L HA -0.139 4.201 4.340 0.001 0.000 0.210 55 L C 1.912 178.789 176.870 0.012 0.000 1.076 55 L CA 1.170 56.020 54.840 0.016 0.000 0.749 55 L CB -0.419 41.655 42.059 0.025 0.000 0.893 55 L HN 0.373 nan 8.230 nan 0.000 0.432 59 D N 1.564 121.952 120.400 -0.020 0.000 2.104 59 D HA -0.133 4.508 4.640 0.001 0.000 0.194 59 D C 0.926 177.215 176.300 -0.018 0.000 0.994 59 D CA 1.439 55.439 54.000 0.001 0.000 0.830 59 D CB 0.256 41.071 40.800 0.025 0.000 0.959 59 D HN 0.347 nan 8.370 nan 0.000 0.452 63 N N 1.298 119.961 118.700 -0.062 0.000 2.336 63 N HA 0.028 4.769 4.740 0.001 0.000 0.189 63 N C -0.523 174.972 175.510 -0.025 0.000 1.113 63 N CA 0.242 53.282 53.050 -0.017 0.000 0.858 63 N CB 0.383 38.874 38.487 0.006 0.000 0.970 63 N HN 0.541 nan 8.380 nan 0.000 0.471 64 D N 2.125 122.497 120.400 -0.047 0.000 2.325 64 D HA 0.078 4.718 4.640 0.001 0.000 0.251 64 D C -1.413 174.863 176.300 -0.039 0.000 1.196 64 D CA -1.830 52.145 54.000 -0.041 0.000 0.866 64 D CB 1.618 42.388 40.800 -0.050 0.000 1.101 64 D HN 0.072 nan 8.370 nan 0.000 0.476 65 P HA -0.080 nan 4.420 nan 0.000 0.228 65 P C 0.542 177.827 177.300 -0.024 0.000 1.151 65 P CA 0.415 63.504 63.100 -0.019 0.000 0.770 65 P CB 0.470 32.164 31.700 -0.010 0.000 0.786 66 N N -0.171 118.511 118.700 -0.030 0.000 2.494 66 N HA 0.002 4.743 4.740 0.001 0.000 0.182 66 N C 0.430 175.912 175.510 -0.046 0.000 1.076 66 N CA 0.307 53.338 53.050 -0.031 0.000 0.908 66 N CB -0.105 38.365 38.487 -0.028 0.000 0.967 66 N HN 0.094 nan 8.380 nan 0.000 0.449 67 V N 4.364 124.239 119.914 -0.065 0.000 2.555 67 V HA 0.129 4.250 4.120 0.001 0.000 0.286 67 V C -1.820 174.213 176.094 -0.102 0.000 1.044 67 V CA -1.267 60.973 62.300 -0.100 0.000 1.026 67 V CB 1.068 32.813 31.823 -0.129 0.000 0.981 67 V HN 0.062 nan 8.190 nan 0.000 0.480 68 P HA 0.143 nan 4.420 nan 0.000 0.272 68 P C 0.560 177.779 177.300 -0.135 0.000 1.230 68 P CA -0.124 62.917 63.100 -0.098 0.000 0.788 68 P CB 1.049 32.701 31.700 -0.079 0.000 0.949 69 A N 2.694 125.503 122.820 -0.018 0.000 1.892 69 A HA -0.255 4.065 4.320 0.001 0.000 0.218 69 A C 2.139 179.721 177.584 -0.003 0.000 1.188 69 A CA 2.065 54.108 52.037 0.010 0.000 0.631 69 A CB -1.986 17.051 19.000 0.062 0.000 0.822 69 A HN 0.819 nan 8.150 nan 0.000 0.447 70 H N -1.411 117.657 119.070 -0.002 0.000 2.423 70 H HA -0.006 4.550 4.556 0.001 0.000 0.297 70 H C 2.078 177.394 175.328 -0.020 0.000 1.075 70 H CA 1.553 57.599 56.048 -0.003 0.000 1.342 70 H CB -1.020 28.739 29.762 -0.005 0.000 1.395 70 H HN 0.354 nan 8.280 nan 0.000 0.530 71 G N 0.999 109.391 108.800 -0.680 0.000 2.403 71 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 71 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 71 G C 2.036 176.777 174.900 -0.266 0.000 1.154 71 G CA 0.466 45.300 45.100 -0.443 0.000 0.784 71 G HN 0.416 nan 8.290 nan 0.000 0.538 72 R N -0.111 120.244 120.500 -0.241 0.000 2.073 72 R HA -0.088 4.253 4.340 0.001 0.000 0.234 72 R C 2.622 178.776 176.300 -0.243 0.000 1.134 72 R CA 1.960 57.891 56.100 -0.282 0.000 0.952 72 R CB -0.542 29.653 30.300 -0.174 0.000 0.850 72 R HN 0.301 nan 8.270 nan 0.000 0.433 73 T N 1.039 115.577 114.554 -0.026 0.000 2.746 73 T HA -0.124 4.227 4.350 0.001 0.000 0.267 73 T C 1.104 175.829 174.700 0.041 0.000 1.039 73 T CA 1.583 63.744 62.100 0.102 0.000 1.142 73 T CB -0.344 68.590 68.868 0.110 0.000 0.866 73 T HN 0.328 nan 8.240 nan 0.000 0.444 74 D N 1.054 121.440 120.400 -0.024 0.000 2.123 74 D HA -0.021 4.619 4.640 0.001 0.000 0.196 74 D C 2.114 178.377 176.300 -0.061 0.000 0.992 74 D CA 0.727 54.709 54.000 -0.030 0.000 0.833 74 D CB -0.400 40.372 40.800 -0.045 0.000 0.954 74 D HN 0.317 nan 8.370 nan 0.000 0.455 75 L N -0.316 120.821 121.223 -0.145 0.000 2.017 75 L HA -0.205 4.135 4.340 0.001 0.000 0.208 75 L C 2.408 179.213 176.870 -0.109 0.000 1.073 75 L CA 0.986 55.716 54.840 -0.182 0.000 0.745 75 L CB -0.470 41.403 42.059 -0.311 0.000 0.894 75 L HN 0.054 nan 8.230 nan 0.000 0.432 76 Y N 0.031 120.318 120.300 -0.021 0.000 2.274 76 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 76 Y C 2.836 178.732 175.900 -0.007 0.000 1.145 76 Y CA 1.331 59.424 58.100 -0.013 0.000 1.203 76 Y CB -1.363 37.092 38.460 -0.009 0.000 0.984 76 Y HN 0.154 nan 8.280 nan 0.000 0.533 77 T N 0.420 115.060 114.554 0.143 0.000 2.708 77 T HA -0.178 4.173 4.350 0.001 0.000 0.266 77 T C 2.070 176.804 174.700 0.057 0.000 1.037 77 T CA 1.763 63.914 62.100 0.085 0.000 1.146 77 T CB -0.503 68.402 68.868 0.061 0.000 0.865 77 T HN 0.240 nan 8.240 nan 0.000 0.435 78 I N 0.438 121.026 120.570 0.030 0.000 2.202 78 I HA -0.103 4.067 4.170 0.001 0.000 0.242 78 I C 2.258 178.389 176.117 0.023 0.000 1.091 78 I CA 1.175 62.479 61.300 0.007 0.000 1.368 78 I CB -0.399 37.585 38.000 -0.028 0.000 1.058 78 I HN 0.191 nan 8.210 nan 0.000 0.410 79 I N 0.699 121.295 120.570 0.044 0.000 2.194 79 I HA -0.358 3.812 4.170 0.001 0.000 0.246 79 I C 2.827 178.982 176.117 0.064 0.000 1.093 79 I CA 1.942 63.279 61.300 0.063 0.000 1.355 79 I CB -0.419 37.650 38.000 0.115 0.000 1.046 79 I HN 0.364 nan 8.210 nan 0.000 0.413 80 S N 0.870 116.614 115.700 0.073 0.000 2.368 80 S HA -0.221 4.250 4.470 0.001 0.000 0.225 80 S C 1.978 176.603 174.600 0.042 0.000 1.030 80 S CA 1.084 59.315 58.200 0.052 0.000 0.999 80 S CB -0.393 62.835 63.200 0.048 0.000 0.844 80 S HN 0.401 nan 8.310 nan 0.000 0.459 81 K N 0.957 121.381 120.400 0.041 0.000 2.057 81 K HA 0.135 4.456 4.320 0.001 0.000 0.206 81 K C 2.194 178.820 176.600 0.043 0.000 1.050 81 K CA 1.312 57.622 56.287 0.039 0.000 0.935 81 K CB -0.480 32.040 32.500 0.034 0.000 0.715 81 K HN 0.359 nan 8.250 nan 0.000 0.439 82 L N 1.117 122.363 121.223 0.039 0.000 2.083 82 L HA -0.202 4.139 4.340 0.001 0.000 0.209 82 L C 2.227 179.126 176.870 0.047 0.000 1.083 82 L CA 1.346 56.214 54.840 0.046 0.000 0.752 82 L CB -0.335 41.746 42.059 0.036 0.000 0.899 82 L HN 0.228 nan 8.230 nan 0.000 0.433 83 E N 0.035 120.259 120.200 0.041 0.000 2.077 83 E HA -0.230 4.120 4.350 0.001 0.000 0.193 83 E C 2.294 178.915 176.600 0.034 0.000 0.989 83 E CA 1.212 57.633 56.400 0.035 0.000 0.800 83 E CB -0.183 29.536 29.700 0.032 0.000 0.746 83 E HN 0.507 nan 8.360 nan 0.000 0.452 84 A N 0.855 123.696 122.820 0.035 0.000 1.969 84 A HA -0.137 4.184 4.320 0.001 0.000 0.218 84 A C 2.099 179.707 177.584 0.040 0.000 1.169 84 A CA 0.881 52.938 52.037 0.034 0.000 0.635 84 A CB -0.309 18.710 19.000 0.033 0.000 0.810 84 A HN 0.223 nan 8.150 nan 0.000 0.445 85 L N -0.775 120.479 121.223 0.053 0.000 2.131 85 L HA 0.136 4.477 4.340 0.001 0.000 0.206 85 L C 1.535 178.438 176.870 0.055 0.000 1.087 85 L CA 1.571 56.450 54.840 0.066 0.000 0.767 85 L CB -0.487 41.634 42.059 0.105 0.000 0.917 85 L HN 0.302 nan 8.230 nan 0.000 0.441 86 S N 0.000 115.729 115.700 0.049 0.000 2.498 86 S HA 0.000 4.470 4.470 0.001 0.000 0.327 86 S CA 0.000 58.223 58.200 0.039 0.000 1.107 86 S CB 0.000 63.223 63.200 0.039 0.000 0.593 86 S HN 0.000 nan 8.310 nan 0.000 0.517