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 2vxw_1_C DATA FIRST_RESID 6 DATA SEQUENCE QSSAccFAYI ARPLPRAHIK EYFYTSGKcS NPAVVFVTRK NRQVcANPEK DATA SEQUENCE KWVREYINSL EMS 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.017 176.000 0.029 0.000 1.003 6 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 6 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 7 S N 0.139 115.859 115.700 0.033 0.000 2.216 7 S HA 0.364 4.829 4.470 -0.008 0.000 0.156 7 S C -0.585 174.044 174.600 0.049 0.000 1.665 7 S CA -0.119 58.102 58.200 0.034 0.000 1.262 7 S CB 0.855 64.067 63.200 0.021 0.000 1.207 7 S HN 0.393 nan 8.310 nan 0.000 0.427 8 S N 2.820 118.564 115.700 0.072 0.000 3.129 8 S HA 0.190 4.655 4.470 -0.008 0.000 0.371 8 S C 0.854 175.504 174.600 0.084 0.000 1.196 8 S CA 0.918 59.182 58.200 0.107 0.000 0.989 8 S CB -0.044 63.253 63.200 0.161 0.000 0.695 8 S HN 1.339 nan 8.310 nan 0.000 0.499 9 A N 4.346 127.201 122.820 0.057 0.000 2.538 9 A HA 0.441 4.756 4.320 -0.008 0.000 0.276 9 A C 0.057 177.635 177.584 -0.010 0.000 0.908 9 A CA -0.434 51.629 52.037 0.044 0.000 1.042 9 A CB -0.100 18.923 19.000 0.038 0.000 1.218 9 A HN 0.711 nan 8.150 nan 0.000 0.517 10 c N -1.011 117.513 118.600 -0.127 0.000 2.595 10 c HA 0.664 5.229 4.570 -0.008 0.000 0.338 10 c C 0.372 174.140 174.090 -0.538 0.000 1.219 10 c CA -0.736 55.408 56.329 -0.307 0.000 1.811 10 c CB 1.210 43.474 42.510 -0.410 0.000 2.313 10 c HN 0.575 nan 8.230 nan 0.000 0.499 11 c N 1.619 119.927 118.600 -0.488 0.000 2.273 11 c HA 0.425 4.990 4.570 -0.008 0.000 0.328 11 c C 0.772 174.491 174.090 -0.619 0.000 1.275 11 c CA -0.299 55.766 56.329 -0.440 0.000 1.704 11 c CB -1.114 41.273 42.510 -0.206 0.000 2.326 11 c HN 0.890 nan 8.230 nan 0.000 0.517 12 F N 1.579 121.450 119.950 -0.131 0.000 2.714 12 F HA 0.400 4.921 4.527 -0.009 0.000 0.294 12 F C 1.300 176.952 175.800 -0.246 0.000 1.120 12 F CA 0.439 58.347 58.000 -0.153 0.000 1.398 12 F CB -0.081 38.869 39.000 -0.084 0.000 1.120 12 F HN 0.658 nan 8.300 nan 0.000 0.589 13 A N -1.296 121.432 122.820 -0.154 0.000 2.606 13 A HA 0.699 5.014 4.320 -0.008 0.000 0.293 13 A C -1.999 175.434 177.584 -0.252 0.000 1.082 13 A CA -0.544 51.350 52.037 -0.238 0.000 0.685 13 A CB 0.721 19.703 19.000 -0.030 0.000 1.284 13 A HN 0.001 nan 8.150 nan 0.000 0.408 14 Y N 0.084 120.416 120.300 0.053 0.000 2.409 14 Y HA 0.585 5.130 4.550 -0.008 0.000 0.339 14 Y C 0.390 176.350 175.900 0.100 0.000 1.033 14 Y CA -1.254 56.880 58.100 0.057 0.000 1.094 14 Y CB 1.304 39.786 38.460 0.038 0.000 1.210 14 Y HN 0.653 nan 8.280 nan 0.000 0.456 15 I N 1.996 122.752 120.570 0.311 0.000 2.752 15 I HA 0.126 4.291 4.170 -0.008 0.000 0.287 15 I C 1.021 177.295 176.117 0.260 0.000 1.188 15 I CA 0.684 62.133 61.300 0.248 0.000 1.427 15 I CB 0.802 38.962 38.000 0.265 0.000 1.365 15 I HN 0.851 nan 8.210 nan 0.000 0.585 16 A N 7.493 130.407 122.820 0.157 0.000 1.878 16 A HA 0.080 4.395 4.320 -0.008 0.000 0.213 16 A C 1.435 179.046 177.584 0.044 0.000 1.192 16 A CA 0.481 52.592 52.037 0.123 0.000 0.619 16 A CB -0.172 18.872 19.000 0.072 0.000 0.837 16 A HN 0.709 nan 8.150 nan 0.000 0.446 17 R N 0.672 121.142 120.500 -0.051 0.000 2.349 17 R HA 0.392 4.727 4.340 -0.008 0.000 0.299 17 R C -2.842 173.168 176.300 -0.484 0.000 1.027 17 R CA -1.969 54.000 56.100 -0.218 0.000 0.958 17 R CB 0.509 30.711 30.300 -0.163 0.000 1.047 17 R HN 0.070 nan 8.270 nan 0.000 0.468 18 P HA -0.070 nan 4.420 nan 0.000 0.265 18 P C -0.726 176.065 177.300 -0.850 0.000 1.187 18 P CA 0.279 62.279 63.100 -1.834 0.000 0.766 18 P CB 0.466 31.131 31.700 -1.725 0.000 0.820 19 L N 5.393 126.231 121.223 -0.643 0.000 2.436 19 L HA 0.260 4.595 4.340 -0.008 0.000 0.265 19 L C -1.854 174.941 176.870 -0.125 0.000 1.168 19 L CA -1.954 52.777 54.840 -0.181 0.000 0.815 19 L CB -0.060 42.014 42.059 0.025 0.000 1.109 19 L HN 0.239 nan 8.230 nan 0.000 0.462 20 P HA 0.038 nan 4.420 nan 0.000 0.266 20 P C 0.003 177.126 177.300 -0.294 0.000 1.215 20 P CA -0.239 62.647 63.100 -0.357 0.000 0.763 20 P CB 0.667 31.858 31.700 -0.848 0.000 0.806 21 R N 5.574 125.891 120.500 -0.305 0.000 2.133 21 R HA -0.218 4.117 4.340 -0.008 0.000 0.247 21 R C 1.774 177.881 176.300 -0.322 0.000 1.151 21 R CA 2.358 58.120 56.100 -0.563 0.000 0.971 21 R CB -1.367 28.558 30.300 -0.625 0.000 0.866 21 R HN 0.485 nan 8.270 nan 0.000 0.447 22 A N -0.804 121.898 122.820 -0.197 0.000 2.067 22 A HA -0.088 4.227 4.320 -0.008 0.000 0.219 22 A C 1.241 178.898 177.584 0.120 0.000 1.158 22 A CA 1.349 53.361 52.037 -0.043 0.000 0.661 22 A CB -0.601 18.400 19.000 0.001 0.000 0.801 22 A HN 0.471 nan 8.150 nan 0.000 0.452 23 H N -0.627 118.399 119.070 -0.074 0.000 2.551 23 H HA 0.281 4.834 4.556 -0.006 0.000 0.266 23 H C 0.134 175.453 175.328 -0.015 0.000 0.977 23 H CA -0.314 55.714 56.048 -0.033 0.000 1.163 23 H CB -0.233 29.517 29.762 -0.020 0.000 1.381 23 H HN 0.410 nan 8.280 nan 0.000 0.581 24 I N 1.587 122.197 120.570 0.067 0.000 2.359 24 I HA 0.128 4.293 4.170 -0.008 0.000 0.294 24 I C 1.206 177.369 176.117 0.078 0.000 0.987 24 I CA -0.296 61.044 61.300 0.067 0.000 1.225 24 I CB 1.801 39.786 38.000 -0.025 0.000 1.366 24 I HN 0.109 nan 8.210 nan 0.000 0.466 25 K N 4.145 124.622 120.400 0.129 0.000 2.399 25 K HA 0.399 4.715 4.320 -0.008 0.000 0.196 25 K C 0.043 176.746 176.600 0.171 0.000 1.103 25 K CA -0.005 56.355 56.287 0.121 0.000 0.986 25 K CB 0.827 33.384 32.500 0.095 0.000 0.952 25 K HN 0.620 nan 8.250 nan 0.000 0.541 26 E N -0.304 120.041 120.200 0.242 0.000 2.454 26 E HA 0.331 4.676 4.350 -0.008 0.000 0.279 26 E C -1.793 175.049 176.600 0.403 0.000 1.029 26 E CA -1.187 55.380 56.400 0.279 0.000 0.831 26 E CB 1.629 31.442 29.700 0.188 0.000 1.405 26 E HN 0.172 nan 8.360 nan 0.000 0.463 27 Y N -0.580 119.840 120.300 0.200 0.000 2.638 27 Y HA 0.777 5.323 4.550 -0.007 0.000 0.335 27 Y C -1.727 174.254 175.900 0.134 0.000 1.155 27 Y CA -1.315 56.799 58.100 0.024 0.000 1.046 27 Y CB 1.278 39.683 38.460 -0.091 0.000 1.303 27 Y HN 0.581 nan 8.280 nan 0.000 0.460 28 F N -0.934 118.872 119.950 -0.240 0.000 2.693 28 F HA 0.706 5.229 4.527 -0.007 0.000 0.309 28 F C -2.344 173.428 175.800 -0.047 0.000 1.129 28 F CA -1.846 56.015 58.000 -0.232 0.000 0.948 28 F CB 0.983 39.887 39.000 -0.160 0.000 1.315 28 F HN 0.521 nan 8.300 nan 0.000 0.447 29 Y N 1.040 121.454 120.300 0.190 0.000 2.387 29 Y HA 0.536 5.081 4.550 -0.008 0.000 0.330 29 Y C 0.879 176.892 175.900 0.189 0.000 1.133 29 Y CA -0.419 57.737 58.100 0.093 0.000 1.152 29 Y CB 1.922 40.423 38.460 0.067 0.000 1.215 29 Y HN 0.869 nan 8.280 nan 0.000 0.466 30 T N -1.145 113.542 114.554 0.221 0.000 2.813 30 T HA 0.193 4.538 4.350 -0.008 0.000 0.297 30 T C 0.501 175.290 174.700 0.150 0.000 1.036 30 T CA -0.899 61.316 62.100 0.192 0.000 1.044 30 T CB 1.037 69.950 68.868 0.075 0.000 0.993 30 T HN 0.610 nan 8.240 nan 0.000 0.535 31 S N -0.070 115.686 115.700 0.093 0.000 2.573 31 S HA 0.302 4.767 4.470 -0.008 0.000 0.277 31 S C 1.772 176.396 174.600 0.039 0.000 1.346 31 S CA -0.177 58.056 58.200 0.054 0.000 1.034 31 S CB -0.068 63.149 63.200 0.028 0.000 0.879 31 S HN 1.002 nan 8.310 nan 0.000 0.528 32 G N 2.787 111.603 108.800 0.027 0.000 2.559 32 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.216 32 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.216 32 G C 1.299 176.206 174.900 0.011 0.000 1.126 32 G CA 0.329 45.440 45.100 0.018 0.000 0.778 32 G HN 0.801 nan 8.290 nan 0.000 0.543 33 K N -0.560 119.846 120.400 0.009 0.000 2.209 33 K HA -0.017 4.299 4.320 -0.008 0.000 0.204 33 K C 0.834 177.435 176.600 0.001 0.000 1.048 33 K CA 0.058 56.349 56.287 0.006 0.000 0.940 33 K CB -0.197 32.307 32.500 0.006 0.000 0.729 33 K HN 0.258 nan 8.250 nan 0.000 0.451 34 c N 1.255 119.852 118.600 -0.006 0.000 2.642 34 c HA 0.022 4.587 4.570 -0.008 0.000 0.420 34 c C 1.972 176.047 174.090 -0.025 0.000 1.349 34 c CA -0.358 55.952 56.329 -0.031 0.000 1.821 34 c CB 0.775 43.254 42.510 -0.051 0.000 2.637 34 c HN 0.448 nan 8.230 nan 0.000 0.605 35 S N 2.092 117.771 115.700 -0.036 0.000 2.419 35 S HA -0.120 4.345 4.470 -0.008 0.000 0.235 35 S C 0.400 174.991 174.600 -0.014 0.000 1.019 35 S CA 1.326 59.518 58.200 -0.014 0.000 0.982 35 S CB -0.349 62.851 63.200 0.001 0.000 0.789 35 S HN 0.856 nan 8.310 nan 0.000 0.490 36 N N 0.773 119.449 118.700 -0.040 0.000 2.269 36 N HA 0.450 5.185 4.740 -0.008 0.000 0.304 36 N C -3.214 172.311 175.510 0.025 0.000 1.072 36 N CA -1.591 51.455 53.050 -0.007 0.000 0.802 36 N CB 1.740 40.194 38.487 -0.054 0.000 1.348 36 N HN -0.053 nan 8.380 nan 0.000 0.484 37 P HA 0.468 nan 4.420 nan 0.000 0.278 37 P C -1.312 176.051 177.300 0.106 0.000 1.238 37 P CA -0.382 62.775 63.100 0.094 0.000 0.794 37 P CB 1.204 32.960 31.700 0.094 0.000 0.955 38 A N 1.232 124.083 122.820 0.053 0.000 2.597 38 A HA 0.566 4.881 4.320 -0.008 0.000 0.292 38 A C -1.544 175.823 177.584 -0.361 0.000 1.057 38 A CA -0.476 51.524 52.037 -0.061 0.000 0.674 38 A CB 0.816 19.855 19.000 0.066 0.000 1.278 38 A HN 0.275 nan 8.150 nan 0.000 0.416 39 V N 0.650 120.217 119.914 -0.579 0.000 2.547 39 V HA 0.621 4.736 4.120 -0.008 0.000 0.299 39 V C -0.456 175.191 176.094 -0.745 0.000 1.040 39 V CA -0.513 61.243 62.300 -0.907 0.000 0.913 39 V CB 1.709 32.855 31.823 -1.128 0.000 0.992 39 V HN 0.756 nan 8.190 nan 0.000 0.449 40 V N 4.929 124.298 119.914 -0.907 0.000 2.409 40 V HA 0.489 4.604 4.120 -0.008 0.000 0.291 40 V C -0.623 175.013 176.094 -0.763 0.000 1.020 40 V CA -0.500 61.294 62.300 -0.843 0.000 0.848 40 V CB 1.462 32.523 31.823 -1.270 0.000 0.990 40 V HN 0.652 nan 8.190 nan 0.000 0.430 41 F N 3.289 123.130 119.950 -0.182 0.000 2.404 41 F HA 0.571 5.095 4.527 -0.006 0.000 0.339 41 F C 0.245 176.060 175.800 0.025 0.000 1.105 41 F CA -0.708 57.287 58.000 -0.009 0.000 1.087 41 F CB 1.870 40.937 39.000 0.111 0.000 1.143 41 F HN 0.169 nan 8.300 nan 0.000 0.491 42 V N 2.428 122.522 119.914 0.300 0.000 2.398 42 V HA 0.326 4.441 4.120 -0.008 0.000 0.286 42 V C 0.147 176.366 176.094 0.209 0.000 1.026 42 V CA -0.731 61.705 62.300 0.227 0.000 0.868 42 V CB 1.586 33.546 31.823 0.228 0.000 0.982 42 V HN 0.883 nan 8.190 nan 0.000 0.443 43 T N 2.266 116.919 114.554 0.165 0.000 2.881 43 T HA 0.360 4.705 4.350 -0.008 0.000 0.278 43 T C 1.025 175.776 174.700 0.085 0.000 0.982 43 T CA -0.668 61.510 62.100 0.130 0.000 0.989 43 T CB 0.972 69.911 68.868 0.118 0.000 1.058 43 T HN 0.536 nan 8.240 nan 0.000 0.529 44 R N 0.052 120.582 120.500 0.050 0.000 2.293 44 R HA 0.015 4.350 4.340 -0.008 0.000 0.219 44 R C 1.536 177.839 176.300 0.005 0.000 1.091 44 R CA 0.886 56.998 56.100 0.020 0.000 1.004 44 R CB -0.147 30.148 30.300 -0.009 0.000 0.865 44 R HN 0.604 nan 8.270 nan 0.000 0.469 45 K N 0.188 120.591 120.400 0.004 0.000 2.372 45 K HA 0.126 4.441 4.320 -0.008 0.000 0.200 45 K C -0.135 176.483 176.600 0.031 0.000 1.022 45 K CA -0.165 56.124 56.287 0.004 0.000 1.125 45 K CB 0.505 32.998 32.500 -0.012 0.000 0.855 45 K HN 0.080 nan 8.250 nan 0.000 0.524 46 N N 1.590 120.321 118.700 0.051 0.000 2.776 46 N HA -0.199 4.536 4.740 -0.008 0.000 0.249 46 N C -0.395 175.165 175.510 0.083 0.000 1.111 46 N CA 0.730 53.822 53.050 0.071 0.000 0.711 46 N CB -0.919 37.602 38.487 0.057 0.000 1.065 46 N HN 0.351 nan 8.380 nan 0.000 0.556 47 R N 1.044 121.597 120.500 0.087 0.000 2.410 47 R HA 0.233 4.568 4.340 -0.008 0.000 0.288 47 R C -0.152 176.222 176.300 0.122 0.000 1.051 47 R CA -0.045 56.112 56.100 0.094 0.000 1.021 47 R CB 0.685 31.037 30.300 0.087 0.000 1.032 47 R HN 0.102 nan 8.270 nan 0.000 0.481 48 Q N 2.794 122.668 119.800 0.122 0.000 2.348 48 Q HA 0.355 4.690 4.340 -0.008 0.000 0.265 48 Q C -1.273 174.787 176.000 0.099 0.000 0.998 48 Q CA -0.800 55.076 55.803 0.123 0.000 0.831 48 Q CB 2.488 31.320 28.738 0.156 0.000 1.251 48 Q HN 0.314 nan 8.270 nan 0.000 0.456 49 V N 2.322 122.300 119.914 0.107 0.000 2.448 49 V HA 0.289 4.404 4.120 -0.008 0.000 0.295 49 V C -0.053 176.098 176.094 0.096 0.000 1.025 49 V CA -0.917 61.464 62.300 0.134 0.000 0.859 49 V CB 1.571 33.523 31.823 0.215 0.000 0.988 49 V HN 0.911 nan 8.190 nan 0.000 0.431 50 c N 4.129 122.777 118.600 0.080 0.000 2.605 50 c HA 0.798 5.363 4.570 -0.008 0.000 0.404 50 c C 0.812 175.009 174.090 0.179 0.000 1.284 50 c CA -0.057 56.309 56.329 0.061 0.000 2.199 50 c CB -0.020 42.533 42.510 0.073 0.000 2.647 50 c HN 1.073 nan 8.230 nan 0.000 0.604 51 A N 2.502 125.364 122.820 0.071 0.000 2.572 51 A HA 0.636 4.951 4.320 -0.008 0.000 0.295 51 A C -0.766 176.524 177.584 -0.490 0.000 1.072 51 A CA -0.485 51.519 52.037 -0.054 0.000 0.691 51 A CB 0.798 19.744 19.000 -0.091 0.000 1.291 51 A HN 0.766 nan 8.150 nan 0.000 0.404 52 N N 2.030 120.200 118.700 -0.883 0.000 2.420 52 N HA 0.235 4.970 4.740 -0.008 0.000 0.262 52 N C -1.555 173.520 175.510 -0.725 0.000 1.144 52 N CA -1.988 50.305 53.050 -1.262 0.000 0.952 52 N CB 1.168 39.033 38.487 -1.036 0.000 1.081 52 N HN 0.302 nan 8.380 nan 0.000 0.480 53 P HA -0.105 nan 4.420 nan 0.000 0.225 53 P C 0.256 177.395 177.300 -0.269 0.000 1.148 53 P CA 1.151 64.034 63.100 -0.362 0.000 0.779 53 P CB 0.451 32.059 31.700 -0.153 0.000 0.780 54 E N -0.448 119.587 120.200 -0.276 0.000 2.358 54 E HA -0.004 4.341 4.350 -0.008 0.000 0.195 54 E C 0.573 177.048 176.600 -0.208 0.000 1.010 54 E CA 0.303 56.589 56.400 -0.190 0.000 0.856 54 E CB 0.030 29.644 29.700 -0.143 0.000 0.795 54 E HN 0.268 nan 8.360 nan 0.000 0.504 55 K N 1.519 121.728 120.400 -0.319 0.000 2.326 55 K HA 0.030 4.345 4.320 -0.008 0.000 0.275 55 K C 0.827 177.242 176.600 -0.308 0.000 1.018 55 K CA 0.099 56.198 56.287 -0.313 0.000 0.962 55 K CB 1.289 33.497 32.500 -0.486 0.000 0.953 55 K HN -0.045 nan 8.250 nan 0.000 0.475 56 K N 3.688 124.004 120.400 -0.140 0.000 2.032 56 K HA -0.144 4.171 4.320 -0.008 0.000 0.209 56 K C 1.880 178.431 176.600 -0.081 0.000 1.048 56 K CA 1.621 57.861 56.287 -0.078 0.000 0.927 56 K CB -0.088 32.414 32.500 0.003 0.000 0.712 56 K HN 0.778 nan 8.250 nan 0.000 0.441 57 W N 0.645 121.833 121.300 -0.186 0.000 2.350 57 W HA -0.140 4.518 4.660 -0.004 0.000 0.289 57 W C 1.304 177.537 176.519 -0.476 0.000 1.215 57 W CA 0.557 57.694 57.345 -0.347 0.000 1.236 57 W CB -0.887 28.308 29.460 -0.442 0.000 1.130 57 W HN -0.121 nan 8.180 nan 0.000 0.541 58 V N 2.351 121.647 119.914 -1.029 0.000 2.358 58 V HA -0.243 3.872 4.120 -0.008 0.000 0.246 58 V C 2.874 178.795 176.094 -0.290 0.000 1.047 58 V CA 2.201 63.992 62.300 -0.850 0.000 1.035 58 V CB -0.864 30.361 31.823 -0.996 0.000 0.658 58 V HN 0.092 nan 8.190 nan 0.000 0.452 59 R N -0.092 120.254 120.500 -0.258 0.000 2.092 59 R HA -0.145 4.190 4.340 -0.008 0.000 0.231 59 R C 2.302 178.584 176.300 -0.030 0.000 1.119 59 R CA 1.542 57.569 56.100 -0.123 0.000 0.970 59 R CB -0.258 29.980 30.300 -0.104 0.000 0.864 59 R HN 0.613 nan 8.270 nan 0.000 0.440 60 E N -0.319 119.889 120.200 0.013 0.000 2.072 60 E HA -0.185 4.160 4.350 -0.008 0.000 0.191 60 E C 1.685 178.428 176.600 0.238 0.000 0.985 60 E CA 1.046 57.515 56.400 0.116 0.000 0.801 60 E CB -0.061 29.732 29.700 0.156 0.000 0.750 60 E HN 0.305 nan 8.360 nan 0.000 0.452 61 Y N 0.657 120.968 120.300 0.019 0.000 2.181 61 Y HA -0.175 4.368 4.550 -0.011 0.000 0.288 61 Y C 2.142 178.045 175.900 0.005 0.000 1.146 61 Y CA 0.556 58.661 58.100 0.008 0.000 1.164 61 Y CB -0.577 37.841 38.460 -0.071 0.000 0.982 61 Y HN 0.053 nan 8.280 nan 0.000 0.515 62 I N 0.083 120.720 120.570 0.111 0.000 2.179 62 I HA -0.363 3.802 4.170 -0.008 0.000 0.242 62 I C 1.979 178.045 176.117 -0.084 0.000 1.088 62 I CA 1.632 62.810 61.300 -0.203 0.000 1.357 62 I CB -0.496 37.260 38.000 -0.407 0.000 1.051 62 I HN 0.275 nan 8.210 nan 0.000 0.409 63 N N -0.254 118.438 118.700 -0.013 0.000 2.149 63 N HA -0.217 4.518 4.740 -0.008 0.000 0.188 63 N C 1.977 177.509 175.510 0.036 0.000 1.019 63 N CA 1.427 54.487 53.050 0.016 0.000 0.857 63 N CB -0.111 38.390 38.487 0.024 0.000 0.997 63 N HN 0.253 nan 8.380 nan 0.000 0.426 64 S N 1.033 116.761 115.700 0.047 0.000 2.368 64 S HA 0.014 4.479 4.470 -0.008 0.000 0.224 64 S C 1.897 176.524 174.600 0.045 0.000 1.029 64 S CA 0.596 58.817 58.200 0.035 0.000 0.988 64 S CB -0.199 63.006 63.200 0.009 0.000 0.838 64 S HN 0.211 nan 8.310 nan 0.000 0.462 65 L N 1.181 122.446 121.223 0.070 0.000 2.191 65 L HA -0.055 4.280 4.340 -0.008 0.000 0.212 65 L C 2.857 179.821 176.870 0.157 0.000 1.103 65 L CA 1.044 55.963 54.840 0.133 0.000 0.769 65 L CB -0.377 41.825 42.059 0.239 0.000 0.908 65 L HN 0.326 nan 8.230 nan 0.000 0.438 66 E N -0.159 120.119 120.200 0.131 0.000 2.008 66 E HA -0.186 4.159 4.350 -0.008 0.000 0.191 66 E C 2.249 178.903 176.600 0.090 0.000 0.986 66 E CA 1.259 57.740 56.400 0.135 0.000 0.807 66 E CB -0.297 29.468 29.700 0.109 0.000 0.766 66 E HN 0.427 nan 8.360 nan 0.000 0.450 67 M N 0.116 119.754 119.600 0.064 0.000 2.089 67 M HA -0.192 4.283 4.480 -0.008 0.000 0.257 67 M C 1.173 177.501 176.300 0.048 0.000 1.071 67 M CA 1.301 56.629 55.300 0.047 0.000 1.096 67 M CB -0.037 32.584 32.600 0.035 0.000 1.330 67 M HN -0.004 nan 8.290 nan 0.000 0.403 68 S N 0.000 115.731 115.700 0.052 0.000 2.498 68 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 68 S CA 0.000 58.229 58.200 0.048 0.000 1.107 68 S CB 0.000 63.221 63.200 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