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 1kiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE cYHGNGQSYR GTFSTTVTGR TcQSWSSMTP HRHQRXTPEN YPNDGLTMNY DATA SEQUENCE cRNPDADTXG PWcFTMDPSI RWEYcNLTRc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.040 174.090 -0.083 0.000 1.270 1 c CA 0.000 56.226 56.329 -0.171 0.000 1.963 1 c CB 0.000 42.342 42.510 -0.280 0.000 2.134 2 Y N -0.058 120.095 120.300 -0.246 0.000 2.598 2 Y HA 0.895 5.438 4.550 -0.012 0.000 0.340 2 Y C -0.013 175.708 175.900 -0.298 0.000 1.038 2 Y CA -0.850 57.150 58.100 -0.167 0.000 1.100 2 Y CB 0.963 39.319 38.460 -0.174 0.000 1.281 2 Y HN 0.862 nan 8.280 nan 0.000 0.488 3 H N 0.143 119.300 119.070 0.145 0.000 2.630 3 H HA 0.480 5.027 4.556 -0.015 0.000 0.343 3 H C 0.813 176.247 175.328 0.177 0.000 1.232 3 H CA -0.275 55.801 56.048 0.047 0.000 1.294 3 H CB 1.290 31.081 29.762 0.049 0.000 1.746 3 H HN 1.100 nan 8.280 nan 0.000 0.593 4 G N 1.011 109.951 108.800 0.233 0.000 2.661 4 G HA2 -0.415 3.537 3.960 -0.014 0.000 0.327 4 G HA3 -0.415 3.537 3.960 -0.014 0.000 0.327 4 G C 0.543 175.603 174.900 0.268 0.000 1.320 4 G CA 0.865 46.078 45.100 0.190 0.000 0.997 4 G HN 0.933 nan 8.290 nan 0.000 0.543 5 N N 1.547 120.380 118.700 0.223 0.000 2.322 5 N HA 0.344 5.076 4.740 -0.014 0.000 0.216 5 N C 1.323 176.906 175.510 0.123 0.000 1.144 5 N CA 0.677 53.843 53.050 0.193 0.000 0.830 5 N CB 0.134 38.698 38.487 0.127 0.000 1.034 5 N HN 1.950 nan 8.380 nan 0.000 0.484 6 G N 1.240 110.190 108.800 0.251 0.000 2.323 6 G HA2 -0.308 3.644 3.960 -0.014 0.000 0.292 6 G HA3 -0.308 3.644 3.960 -0.014 0.000 0.292 6 G C 0.633 175.601 174.900 0.112 0.000 1.040 6 G CA 0.199 45.390 45.100 0.153 0.000 0.942 6 G HN 0.509 nan 8.290 nan 0.000 0.506 7 Q N -0.563 119.317 119.800 0.135 0.000 2.187 7 Q HA -0.028 4.304 4.340 -0.014 0.000 0.199 7 Q C 2.532 178.589 176.000 0.095 0.000 0.957 7 Q CA 1.491 57.350 55.803 0.093 0.000 0.857 7 Q CB 0.002 28.788 28.738 0.080 0.000 0.929 7 Q HN 0.658 nan 8.270 nan 0.000 0.453 8 S N -0.131 115.650 115.700 0.135 0.000 2.527 8 S HA -0.040 4.422 4.470 -0.014 0.000 0.222 8 S C 0.291 174.979 174.600 0.147 0.000 0.985 8 S CA -0.278 57.995 58.200 0.120 0.000 0.921 8 S CB -0.221 63.053 63.200 0.124 0.000 0.772 8 S HN 0.316 nan 8.310 nan 0.000 0.529 9 Y N 3.032 123.374 120.300 0.070 0.000 2.729 9 Y HA 0.174 4.715 4.550 -0.016 0.000 0.331 9 Y C 0.863 176.785 175.900 0.037 0.000 1.208 9 Y CA -0.017 58.122 58.100 0.066 0.000 1.521 9 Y CB 0.117 38.605 38.460 0.045 0.000 1.233 9 Y HN -0.088 nan 8.280 nan 0.000 0.539 10 R N 3.730 123.926 120.500 -0.507 0.000 2.661 10 R HA 0.321 4.653 4.340 -0.014 0.000 0.429 10 R C -0.008 175.954 176.300 -0.563 0.000 1.044 10 R CA 0.047 55.921 56.100 -0.376 0.000 1.065 10 R CB 0.206 30.417 30.300 -0.149 0.000 1.377 10 R HN 0.820 nan 8.270 nan 0.000 0.600 11 G N -1.176 106.872 108.800 -1.254 0.000 2.502 11 G HA2 0.203 4.154 3.960 -0.014 0.000 0.305 11 G HA3 0.203 4.154 3.960 -0.014 0.000 0.305 11 G C 0.502 175.078 174.900 -0.539 0.000 1.190 11 G CA -0.239 44.333 45.100 -0.881 0.000 0.933 11 G HN 0.213 nan 8.290 nan 0.000 0.503 12 T N -1.851 112.427 114.554 -0.461 0.000 3.273 12 T HA 0.290 4.631 4.350 -0.014 0.000 0.254 12 T C -0.158 174.408 174.700 -0.223 0.000 1.002 12 T CA -0.493 61.107 62.100 -0.833 0.000 0.913 12 T CB -0.578 67.846 68.868 -0.741 0.000 1.056 12 T HN 0.190 nan 8.240 nan 0.000 0.576 13 F N 3.085 123.019 119.950 -0.027 0.000 2.408 13 F HA 0.539 5.057 4.527 -0.015 0.000 0.344 13 F C 0.480 176.366 175.800 0.142 0.000 1.112 13 F CA -0.945 57.109 58.000 0.090 0.000 1.096 13 F CB 1.550 40.632 39.000 0.136 0.000 1.129 13 F HN 0.220 nan 8.300 nan 0.000 0.486 14 S N 1.899 117.521 115.700 -0.130 0.000 2.901 14 S HA 0.286 4.748 4.470 -0.014 0.000 0.248 14 S C -0.533 173.953 174.600 -0.190 0.000 1.021 14 S CA -0.480 57.704 58.200 -0.027 0.000 1.090 14 S CB -0.173 63.064 63.200 0.062 0.000 1.039 14 S HN 0.493 nan 8.310 nan 0.000 0.514 15 T N 2.899 117.246 114.554 -0.346 0.000 2.792 15 T HA 0.579 4.920 4.350 -0.014 0.000 0.280 15 T C 0.559 175.353 174.700 0.157 0.000 0.990 15 T CA -0.512 61.502 62.100 -0.142 0.000 0.960 15 T CB 1.625 70.337 68.868 -0.261 0.000 0.939 15 T HN 0.539 nan 8.240 nan 0.000 0.439 16 T N -0.077 114.528 114.554 0.085 0.000 2.667 16 T HA 0.150 4.491 4.350 -0.014 0.000 0.305 16 T C 1.613 176.391 174.700 0.130 0.000 1.022 16 T CA -0.445 61.717 62.100 0.104 0.000 0.995 16 T CB 0.374 69.259 68.868 0.028 0.000 1.026 16 T HN 0.225 nan 8.240 nan 0.000 0.527 17 V N 0.613 120.588 119.914 0.102 0.000 2.358 17 V HA -0.070 4.042 4.120 -0.014 0.000 0.246 17 V C 2.686 178.813 176.094 0.055 0.000 1.047 17 V CA 2.437 64.790 62.300 0.088 0.000 1.035 17 V CB -0.948 30.928 31.823 0.090 0.000 0.658 17 V HN 1.135 nan 8.190 nan 0.000 0.452 18 T N 0.130 114.699 114.554 0.024 0.000 3.361 18 T HA 0.207 4.548 4.350 -0.014 0.000 0.251 18 T C 1.200 175.908 174.700 0.014 0.000 1.131 18 T CA 0.852 62.957 62.100 0.007 0.000 1.001 18 T CB -0.668 68.187 68.868 -0.021 0.000 1.003 18 T HN 0.920 nan 8.240 nan 0.000 0.558 19 G N 1.742 110.562 108.800 0.033 0.000 2.155 19 G HA2 -0.287 3.665 3.960 -0.014 0.000 0.257 19 G HA3 -0.287 3.665 3.960 -0.014 0.000 0.257 19 G C 0.284 175.188 174.900 0.005 0.000 0.983 19 G CA -0.032 45.083 45.100 0.026 0.000 0.676 19 G HN 0.484 nan 8.290 nan 0.000 0.528 20 R N 0.173 120.675 120.500 0.003 0.000 2.582 20 R HA 0.475 4.806 4.340 -0.014 0.000 0.271 20 R C 0.173 176.465 176.300 -0.014 0.000 1.078 20 R CA 0.155 56.251 56.100 -0.007 0.000 1.127 20 R CB 0.411 30.704 30.300 -0.011 0.000 1.038 20 R HN 0.160 nan 8.270 nan 0.000 0.500 21 T N 1.940 116.483 114.554 -0.018 0.000 2.845 21 T HA 0.132 4.474 4.350 -0.014 0.000 0.288 21 T C -0.040 174.644 174.700 -0.026 0.000 0.980 21 T CA -0.396 61.685 62.100 -0.031 0.000 1.071 21 T CB 0.621 69.469 68.868 -0.034 0.000 0.941 21 T HN 0.541 nan 8.240 nan 0.000 0.487 22 c N 3.950 122.523 118.600 -0.046 0.000 2.648 22 c HA 0.183 4.744 4.570 -0.014 0.000 0.419 22 c C 1.047 175.078 174.090 -0.099 0.000 1.352 22 c CA -0.470 55.808 56.329 -0.085 0.000 1.816 22 c CB -0.594 41.856 42.510 -0.101 0.000 2.598 22 c HN 0.793 nan 8.230 nan 0.000 0.598 23 Q N 2.529 122.259 119.800 -0.117 0.000 2.299 23 Q HA 0.200 4.532 4.340 -0.014 0.000 0.246 23 Q C -0.223 175.657 176.000 -0.200 0.000 0.935 23 Q CA -0.096 55.655 55.803 -0.088 0.000 0.887 23 Q CB 0.779 29.518 28.738 0.003 0.000 1.223 23 Q HN 0.798 nan 8.270 nan 0.000 0.439 24 S N 3.013 118.664 115.700 -0.082 0.000 2.510 24 S HA 0.009 4.470 4.470 -0.014 0.000 0.279 24 S C 0.152 174.826 174.600 0.123 0.000 1.284 24 S CA -0.400 57.785 58.200 -0.025 0.000 1.059 24 S CB 0.114 63.324 63.200 0.018 0.000 0.901 24 S HN 0.690 nan 8.310 nan 0.000 0.491 25 W N 2.069 123.479 121.300 0.184 0.000 2.387 25 W HA -0.170 4.475 4.660 -0.024 0.000 0.272 25 W C 2.447 179.113 176.519 0.245 0.000 1.224 25 W CA 0.891 58.444 57.345 0.346 0.000 1.210 25 W CB -0.722 28.874 29.460 0.226 0.000 1.125 25 W HN 0.781 nan 8.180 nan 0.000 0.572 26 S N -1.083 114.812 115.700 0.324 0.000 2.377 26 S HA -0.041 4.420 4.470 -0.014 0.000 0.223 26 S C 1.275 175.941 174.600 0.111 0.000 1.030 26 S CA 0.529 58.821 58.200 0.154 0.000 0.970 26 S CB -0.780 62.483 63.200 0.104 0.000 0.830 26 S HN 0.042 nan 8.310 nan 0.000 0.473 27 S N 0.765 116.551 115.700 0.144 0.000 2.564 27 S HA 0.327 4.788 4.470 -0.014 0.000 0.278 27 S C 0.675 175.379 174.600 0.174 0.000 1.333 27 S CA -0.502 57.761 58.200 0.105 0.000 1.048 27 S CB 0.282 63.522 63.200 0.066 0.000 0.900 27 S HN 0.290 nan 8.310 nan 0.000 0.505 28 M N 3.252 122.900 119.600 0.081 0.000 2.371 28 M HA 0.169 4.640 4.480 -0.014 0.000 0.246 28 M C 0.033 176.340 176.300 0.011 0.000 1.103 28 M CA 0.282 55.625 55.300 0.071 0.000 1.010 28 M CB -0.482 32.127 32.600 0.014 0.000 1.457 28 M HN 0.504 nan 8.290 nan 0.000 0.486 29 T N 1.936 116.482 114.554 -0.014 0.000 2.792 29 T HA 0.356 4.697 4.350 -0.014 0.000 0.280 29 T C -1.825 172.815 174.700 -0.101 0.000 0.990 29 T CA -1.067 60.988 62.100 -0.075 0.000 0.960 29 T CB 2.335 71.172 68.868 -0.051 0.000 0.939 29 T HN 0.042 nan 8.240 nan 0.000 0.439 30 P HA 0.022 nan 4.420 nan 0.000 0.230 30 P C -0.197 176.749 177.300 -0.589 0.000 1.168 30 P CA 0.461 63.314 63.100 -0.412 0.000 0.793 30 P CB 0.083 31.480 31.700 -0.505 0.000 0.851 31 H N 0.237 119.277 119.070 -0.051 0.000 2.652 31 H HA 0.374 4.920 4.556 -0.017 0.000 0.298 31 H C 0.368 175.627 175.328 -0.115 0.000 1.076 31 H CA -0.455 55.534 56.048 -0.098 0.000 1.360 31 H CB 0.455 30.157 29.762 -0.100 0.000 1.421 31 H HN -0.137 nan 8.280 nan 0.000 0.464 32 R N 4.013 124.522 120.500 0.015 0.000 2.316 32 R HA 0.135 4.466 4.340 -0.014 0.000 0.314 32 R C -0.331 176.010 176.300 0.069 0.000 1.069 32 R CA -0.262 55.871 56.100 0.055 0.000 0.959 32 R CB 0.050 30.361 30.300 0.019 0.000 0.987 32 R HN 0.826 nan 8.270 nan 0.000 0.446 33 H N 1.046 119.995 119.070 -0.201 0.000 2.960 33 H HA 0.213 4.774 4.556 0.007 0.000 0.323 33 H C -0.781 174.513 175.328 -0.057 0.000 1.326 33 H CA -0.906 55.011 56.048 -0.218 0.000 1.124 33 H CB 1.224 30.578 29.762 -0.679 0.000 1.853 33 H HN 0.379 nan 8.280 nan 0.000 0.536 34 Q N -0.056 119.734 119.800 -0.017 0.000 2.217 34 Q HA 0.227 4.559 4.340 -0.014 0.000 0.217 34 Q C 0.687 176.785 176.000 0.163 0.000 0.844 34 Q CA -0.208 55.615 55.803 0.033 0.000 0.957 34 Q CB 0.886 29.691 28.738 0.110 0.000 1.127 34 Q HN 0.488 nan 8.270 nan 0.000 0.503 38 P HA -0.075 nan 4.420 nan 0.000 0.219 38 P C 0.927 178.250 177.300 0.040 0.000 1.146 38 P CA 1.321 64.440 63.100 0.032 0.000 0.808 38 P CB 0.165 31.880 31.700 0.024 0.000 0.779 39 E N -0.460 119.764 120.200 0.040 0.000 2.208 39 E HA -0.092 4.249 4.350 -0.014 0.000 0.193 39 E C 1.816 178.409 176.600 -0.012 0.000 0.988 39 E CA 0.892 57.298 56.400 0.011 0.000 0.828 39 E CB -0.387 29.314 29.700 0.001 0.000 0.763 39 E HN 0.277 nan 8.360 nan 0.000 0.478 40 N N -0.732 117.983 118.700 0.026 0.000 2.432 40 N HA -0.010 4.721 4.740 -0.014 0.000 0.174 40 N C -0.464 174.800 175.510 -0.410 0.000 1.037 40 N CA 0.610 53.582 53.050 -0.131 0.000 0.892 40 N CB 0.484 38.980 38.487 0.016 0.000 1.049 40 N HN 0.153 nan 8.380 nan 0.000 0.442 41 Y N -0.319 119.958 120.300 -0.038 0.000 2.662 41 Y HA 0.400 4.937 4.550 -0.022 0.000 0.358 41 Y C -1.909 173.949 175.900 -0.071 0.000 1.041 41 Y CA -2.130 55.938 58.100 -0.052 0.000 1.184 41 Y CB 1.642 40.063 38.460 -0.064 0.000 1.114 41 Y HN -0.054 nan 8.280 nan 0.000 0.650 42 P HA -0.044 nan 4.420 nan 0.000 0.223 42 P C 0.307 177.605 177.300 -0.004 0.000 1.151 42 P CA 1.248 64.346 63.100 -0.002 0.000 0.787 42 P CB 0.447 32.134 31.700 -0.021 0.000 0.788 43 N N -0.556 118.148 118.700 0.007 0.000 2.321 43 N HA 0.049 4.780 4.740 -0.014 0.000 0.242 43 N C 0.202 175.707 175.510 -0.009 0.000 1.141 43 N CA 0.212 53.261 53.050 -0.002 0.000 0.864 43 N CB 0.161 38.650 38.487 0.002 0.000 1.100 43 N HN 0.144 nan 8.380 nan 0.000 0.510 44 D N -0.275 120.106 120.400 -0.032 0.000 2.389 44 D HA 0.122 4.754 4.640 -0.014 0.000 0.206 44 D C 1.332 177.543 176.300 -0.149 0.000 1.055 44 D CA 0.355 54.299 54.000 -0.094 0.000 0.856 44 D CB 0.872 41.592 40.800 -0.134 0.000 0.957 44 D HN 0.384 nan 8.370 nan 0.000 0.509 45 G N 1.230 109.957 108.800 -0.122 0.000 2.175 45 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.244 45 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.244 45 G C 0.608 175.416 174.900 -0.153 0.000 0.982 45 G CA -0.148 44.893 45.100 -0.099 0.000 0.641 45 G HN 0.241 nan 8.290 nan 0.000 0.527 46 L N 2.625 123.658 121.223 -0.317 0.000 4.052 46 L HA 0.186 4.517 4.340 -0.014 0.000 0.269 46 L C 1.381 178.182 176.870 -0.116 0.000 1.360 46 L CA 1.027 55.551 54.840 -0.527 0.000 1.006 46 L CB -1.366 40.367 42.059 -0.542 0.000 1.461 46 L HN 0.256 nan 8.230 nan 0.000 0.407 47 T N -0.147 114.398 114.554 -0.014 0.000 2.869 47 T HA 0.410 4.751 4.350 -0.014 0.000 0.295 47 T C 1.216 175.829 174.700 -0.145 0.000 0.987 47 T CA -0.379 61.697 62.100 -0.040 0.000 1.109 47 T CB 0.901 69.753 68.868 -0.026 0.000 0.932 47 T HN 0.286 nan 8.240 nan 0.000 0.518 48 M N 2.199 121.689 119.600 -0.183 0.000 7.319 48 M HA -0.405 4.066 4.480 -0.014 0.000 0.337 48 M C 1.467 177.741 176.300 -0.044 0.000 0.480 48 M CA 2.409 57.569 55.300 -0.233 0.000 1.311 48 M CB -0.946 31.316 32.600 -0.563 0.000 0.421 48 M HN 0.892 nan 8.290 nan 0.000 0.957 49 N N -1.306 117.316 118.700 -0.130 0.000 2.205 49 N HA 0.175 4.906 4.740 -0.014 0.000 0.201 49 N C -0.587 175.002 175.510 0.131 0.000 1.128 49 N CA -0.531 52.476 53.050 -0.072 0.000 0.867 49 N CB 0.086 38.534 38.487 -0.064 0.000 0.996 49 N HN 0.308 nan 8.380 nan 0.000 0.503 50 Y N 1.468 121.887 120.300 0.198 0.000 2.861 50 Y HA -0.094 4.450 4.550 -0.011 0.000 0.344 50 Y C 1.121 177.236 175.900 0.358 0.000 1.272 50 Y CA -1.677 56.575 58.100 0.253 0.000 1.502 50 Y CB -0.050 38.550 38.460 0.234 0.000 1.333 50 Y HN 0.116 nan 8.280 nan 0.000 0.634 51 c N 5.577 124.481 118.600 0.505 0.000 2.576 51 c HA 0.536 5.097 4.570 -0.014 0.000 0.401 51 c C 0.545 174.896 174.090 0.435 0.000 1.314 51 c CA -0.638 55.921 56.329 0.384 0.000 1.855 51 c CB -0.780 41.917 42.510 0.311 0.000 2.537 51 c HN 0.567 nan 8.230 nan 0.000 0.578 52 R N 2.331 122.971 120.500 0.234 0.000 2.781 52 R HA 0.381 4.713 4.340 -0.014 0.000 0.269 52 R C -0.941 175.143 176.300 -0.361 0.000 1.025 52 R CA -0.735 55.362 56.100 -0.004 0.000 0.914 52 R CB 1.021 31.193 30.300 -0.213 0.000 1.236 52 R HN 0.615 nan 8.270 nan 0.000 0.465 53 N N 1.641 120.192 118.700 -0.249 0.000 2.723 53 N HA 0.208 4.939 4.740 -0.014 0.000 0.290 53 N C -1.970 173.515 175.510 -0.042 0.000 1.882 53 N CA -1.676 51.312 53.050 -0.103 0.000 0.851 53 N CB 0.666 39.186 38.487 0.054 0.000 1.234 53 N HN 0.203 nan 8.380 nan 0.000 0.491 54 P HA -0.001 nan 4.420 nan 0.000 0.239 54 P C -0.278 177.004 177.300 -0.030 0.000 1.184 54 P CA 0.926 63.924 63.100 -0.171 0.000 0.760 54 P CB 0.223 31.685 31.700 -0.395 0.000 0.884 55 D N -1.776 118.695 120.400 0.118 0.000 2.599 55 D HA 0.247 4.878 4.640 -0.014 0.000 0.249 55 D C 0.596 176.948 176.300 0.087 0.000 1.313 55 D CA -0.524 53.536 54.000 0.100 0.000 0.815 55 D CB -0.309 40.557 40.800 0.109 0.000 1.077 55 D HN -0.005 nan 8.370 nan 0.000 0.492 56 A N 0.248 123.127 122.820 0.098 0.000 2.872 56 A HA -0.229 4.082 4.320 -0.014 0.000 0.273 56 A C 0.355 177.995 177.584 0.093 0.000 1.442 56 A CA 1.057 53.143 52.037 0.083 0.000 0.801 56 A CB -2.188 16.844 19.000 0.054 0.000 1.031 56 A HN 0.482 nan 8.150 nan 0.000 0.582 57 D N -0.011 120.481 120.400 0.153 0.000 2.376 57 D HA 0.545 5.177 4.640 -0.014 0.000 0.268 57 D C 1.301 177.713 176.300 0.186 0.000 1.252 57 D CA 1.011 55.109 54.000 0.164 0.000 1.041 57 D CB 0.550 41.459 40.800 0.183 0.000 1.109 57 D HN 0.711 nan 8.370 nan 0.000 0.552 61 P HA 0.228 nan 4.420 nan 0.000 0.267 61 P C 0.079 177.459 177.300 0.133 0.000 1.209 61 P CA -0.078 62.916 63.100 -0.177 0.000 0.763 61 P CB 0.301 31.730 31.700 -0.451 0.000 0.816 62 W N 3.344 124.739 121.300 0.159 0.000 3.810 62 W HA 0.748 5.395 4.660 -0.021 0.000 0.395 62 W C -0.998 175.574 176.519 0.087 0.000 1.216 62 W CA -0.796 56.642 57.345 0.156 0.000 0.895 62 W CB 0.302 29.833 29.460 0.118 0.000 2.031 62 W HN 0.604 nan 8.180 nan 0.000 0.639 63 c N -1.200 117.536 118.600 0.227 0.000 3.045 63 c HA 0.537 5.099 4.570 -0.014 0.000 0.338 63 c C -1.151 172.859 174.090 -0.133 0.000 1.267 63 c CA -1.280 54.807 56.329 -0.402 0.000 1.177 63 c CB 0.063 42.308 42.510 -0.442 0.000 1.380 63 c HN 0.531 nan 8.230 nan 0.000 0.469 64 F N 1.713 121.569 119.950 -0.158 0.000 2.412 64 F HA 0.537 5.062 4.527 -0.003 0.000 0.348 64 F C 1.313 177.059 175.800 -0.091 0.000 1.102 64 F CA 0.244 58.205 58.000 -0.065 0.000 1.196 64 F CB 1.044 39.918 39.000 -0.209 0.000 1.144 64 F HN 0.688 nan 8.300 nan 0.000 0.541 65 T N 4.153 118.781 114.554 0.124 0.000 2.882 65 T HA 0.153 4.494 4.350 -0.014 0.000 0.287 65 T C 1.247 176.070 174.700 0.205 0.000 0.992 65 T CA -0.615 61.536 62.100 0.086 0.000 1.076 65 T CB 0.899 69.769 68.868 0.003 0.000 0.961 65 T HN 0.478 nan 8.240 nan 0.000 0.490 66 M N 1.542 121.203 119.600 0.102 0.000 2.686 66 M HA 0.049 4.521 4.480 -0.014 0.000 0.246 66 M C 0.534 176.891 176.300 0.094 0.000 1.096 66 M CA 0.447 55.793 55.300 0.077 0.000 1.076 66 M CB -0.685 31.927 32.600 0.020 0.000 1.504 66 M HN 0.475 nan 8.290 nan 0.000 0.524 67 D N 1.312 121.803 120.400 0.151 0.000 2.339 67 D HA 0.166 4.797 4.640 -0.014 0.000 0.241 67 D C -1.893 174.582 176.300 0.292 0.000 1.183 67 D CA -2.035 52.047 54.000 0.135 0.000 0.859 67 D CB 1.746 42.585 40.800 0.064 0.000 1.067 67 D HN -0.027 nan 8.370 nan 0.000 0.484 68 P HA -0.077 nan 4.420 nan 0.000 0.221 68 P C 1.079 178.529 177.300 0.250 0.000 1.145 68 P CA 0.774 63.937 63.100 0.105 0.000 0.795 68 P CB 0.433 32.128 31.700 -0.008 0.000 0.775 69 S N -1.257 114.535 115.700 0.154 0.000 2.425 69 S HA 0.060 4.521 4.470 -0.014 0.000 0.225 69 S C 0.891 175.519 174.600 0.046 0.000 1.024 69 S CA 0.577 58.828 58.200 0.085 0.000 0.951 69 S CB -0.139 63.082 63.200 0.035 0.000 0.796 69 S HN -0.013 nan 8.310 nan 0.000 0.498 70 I N 2.359 122.943 120.570 0.023 0.000 2.359 70 I HA 0.366 4.527 4.170 -0.014 0.000 0.284 70 I C 0.928 176.831 176.117 -0.358 0.000 1.018 70 I CA -0.351 60.873 61.300 -0.128 0.000 1.173 70 I CB 1.258 39.179 38.000 -0.131 0.000 1.326 70 I HN 0.041 nan 8.210 nan 0.000 0.462 71 R N 8.046 128.309 120.500 -0.395 0.000 2.103 71 R HA -0.094 4.237 4.340 -0.014 0.000 0.234 71 R C 0.151 176.369 176.300 -0.136 0.000 1.132 71 R CA 2.056 57.880 56.100 -0.460 0.000 0.925 71 R CB 0.195 30.497 30.300 0.003 0.000 0.842 71 R HN 0.726 nan 8.270 nan 0.000 0.430 72 W N -1.702 119.451 121.300 -0.244 0.000 2.988 72 W HA 0.571 5.224 4.660 -0.011 0.000 0.355 72 W C -1.727 174.668 176.519 -0.206 0.000 1.233 72 W CA -0.816 56.402 57.345 -0.212 0.000 1.176 72 W CB 0.649 29.923 29.460 -0.310 0.000 1.477 72 W HN 0.167 nan 8.180 nan 0.000 0.582 73 E N -0.012 119.952 120.200 -0.393 0.000 2.401 73 E HA 0.268 4.610 4.350 -0.014 0.000 0.280 73 E C -1.669 174.872 176.600 -0.097 0.000 1.039 73 E CA -0.906 55.138 56.400 -0.593 0.000 0.814 73 E CB 2.066 31.582 29.700 -0.305 0.000 1.275 73 E HN 0.253 nan 8.360 nan 0.000 0.448 74 Y N -0.021 120.295 120.300 0.026 0.000 2.335 74 Y HA 0.164 4.707 4.550 -0.012 0.000 0.348 74 Y C 0.666 176.632 175.900 0.110 0.000 1.280 74 Y CA -0.271 57.938 58.100 0.181 0.000 1.504 74 Y CB 0.532 39.060 38.460 0.112 0.000 1.366 74 Y HN 0.424 nan 8.280 nan 0.000 0.621 75 c N 1.021 119.800 118.600 0.299 0.000 2.365 75 c HA 0.176 4.737 4.570 -0.014 0.000 0.349 75 c C 0.884 175.057 174.090 0.140 0.000 1.191 75 c CA -1.237 55.230 56.329 0.231 0.000 2.114 75 c CB 0.674 43.321 42.510 0.228 0.000 2.367 75 c HN 0.804 nan 8.230 nan 0.000 0.530 76 N N 1.567 120.382 118.700 0.192 0.000 3.127 76 N HA 0.295 5.026 4.740 -0.014 0.000 0.317 76 N C -0.780 174.536 175.510 -0.324 0.000 1.242 76 N CA 0.344 53.419 53.050 0.041 0.000 1.203 76 N CB -0.651 37.984 38.487 0.248 0.000 1.462 76 N HN 0.487 nan 8.380 nan 0.000 0.546 77 L N -1.099 119.982 121.223 -0.236 0.000 2.283 77 L HA 0.620 4.952 4.340 -0.014 0.000 0.259 77 L C 0.256 177.091 176.870 -0.058 0.000 1.027 77 L CA -1.019 53.675 54.840 -0.244 0.000 0.828 77 L CB 2.067 43.983 42.059 -0.239 0.000 1.380 77 L HN -0.030 nan 8.230 nan 0.000 0.425 78 T N 0.036 114.511 114.554 -0.131 0.000 2.881 78 T HA 0.287 4.628 4.350 -0.014 0.000 0.290 78 T C -0.477 173.862 174.700 -0.602 0.000 1.000 78 T CA -0.711 61.243 62.100 -0.244 0.000 0.978 78 T CB 1.163 69.914 68.868 -0.195 0.000 0.997 78 T HN 0.471 nan 8.240 nan 0.000 0.443 79 R N 4.284 124.290 120.500 -0.824 0.000 2.630 79 R HA 0.095 4.426 4.340 -0.014 0.000 0.286 79 R C 0.544 176.490 176.300 -0.590 0.000 1.391 79 R CA 0.028 55.489 56.100 -1.063 0.000 1.027 79 R CB -2.104 27.794 30.300 -0.669 0.000 1.099 79 R HN 0.841 nan 8.270 nan 0.000 0.525 80 c N 0.000 118.227 118.600 -0.622 0.000 2.653 80 c HA 0.000 4.561 4.570 -0.014 0.000 0.325 80 c CA 0.000 56.053 56.329 -0.460 0.000 1.963 80 c CB 0.000 42.030 42.510 -0.800 0.000 2.134 80 c HN 0.000 nan 8.230 nan 0.000 0.568