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 1o6s_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSWVIPP ISCPENEKGP FPKNLVQIKS NKDKEGKVFY SITGQGADTP DATA SEQUENCE PVGVFIIERE TGWLKVTEPL DRERIATYTL FSHAVSSNGN AVEDPMEILI DATA SEQUENCE TVTDQ 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.943 174.900 0.071 0.000 0.946 -3 G CA 0.000 45.128 45.100 0.046 0.000 0.502 -2 P HA -0.004 nan 4.420 nan 0.000 0.218 -2 P C 2.125 179.538 177.300 0.189 0.000 1.148 -2 P CA 0.559 63.735 63.100 0.126 0.000 0.822 -2 P CB 0.142 31.900 31.700 0.097 0.000 0.784 -1 L N -0.845 120.466 121.223 0.146 0.000 2.013 -1 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 -1 L C 1.648 178.656 176.870 0.230 0.000 1.073 -1 L CA 2.481 57.432 54.840 0.186 0.000 0.753 -1 L CB -1.423 40.701 42.059 0.108 0.000 0.890 -1 L HN 0.289 nan 8.230 nan 0.000 0.432 0 G N -1.309 107.560 108.800 0.116 0.000 2.596 0 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.304 0 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.304 0 G C 0.586 175.485 174.900 -0.002 0.000 1.189 0 G CA 0.471 45.590 45.100 0.032 0.000 0.986 0 G HN 0.560 nan 8.290 nan 0.000 0.548 1 S N 0.239 115.883 115.700 -0.095 0.000 2.741 1 S HA 0.335 4.805 4.470 -0.000 0.000 0.247 1 S C -0.060 174.510 174.600 -0.050 0.000 1.050 1 S CA -0.303 57.852 58.200 -0.075 0.000 1.025 1 S CB 0.168 63.299 63.200 -0.114 0.000 0.897 1 S HN 0.440 nan 8.310 nan 0.000 0.508 2 W N 1.535 122.839 121.300 0.007 0.000 2.181 2 W HA 0.384 5.044 4.660 0.000 0.000 0.335 2 W C -0.173 176.332 176.519 -0.023 0.000 1.310 2 W CA -0.365 56.980 57.345 -0.000 0.000 1.226 2 W CB 0.608 30.066 29.460 -0.004 0.000 1.155 2 W HN -0.081 nan 8.180 nan 0.000 0.565 3 V N 6.062 126.140 119.914 0.273 0.000 2.462 3 V HA 0.423 4.543 4.120 -0.000 0.000 0.288 3 V C -0.385 175.745 176.094 0.061 0.000 1.020 3 V CA -0.809 61.558 62.300 0.111 0.000 0.857 3 V CB 0.638 32.487 31.823 0.043 0.000 1.013 3 V HN 0.342 nan 8.190 nan 0.000 0.431 4 I N 6.399 126.974 120.570 0.008 0.000 2.571 4 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 4 I C -2.393 173.683 176.117 -0.068 0.000 1.115 4 I CA -1.527 59.734 61.300 -0.064 0.000 1.045 4 I CB 2.961 40.880 38.000 -0.135 0.000 1.238 4 I HN 0.452 nan 8.210 nan 0.000 0.424 5 P HA 0.464 nan 4.420 nan 0.000 0.281 5 P C -2.684 174.576 177.300 -0.066 0.000 1.264 5 P CA -1.653 61.413 63.100 -0.055 0.000 0.824 5 P CB -0.155 31.521 31.700 -0.040 0.000 1.092 6 P HA 0.213 nan 4.420 nan 0.000 0.269 6 P C -0.567 176.705 177.300 -0.047 0.000 1.215 6 P CA 0.304 63.370 63.100 -0.058 0.000 0.780 6 P CB 0.592 32.267 31.700 -0.041 0.000 0.898 7 I N 1.014 121.549 120.570 -0.058 0.000 2.411 7 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 7 I C 0.482 176.585 176.117 -0.024 0.000 1.012 7 I CA -0.489 60.783 61.300 -0.047 0.000 1.119 7 I CB 1.624 39.565 38.000 -0.098 0.000 1.261 7 I HN 0.284 nan 8.210 nan 0.000 0.448 8 S N 5.560 121.266 115.700 0.009 0.000 2.607 8 S HA 0.682 5.152 4.470 -0.000 0.000 0.303 8 S C -1.085 173.554 174.600 0.066 0.000 1.086 8 S CA -0.424 57.796 58.200 0.033 0.000 0.995 8 S CB 1.982 65.199 63.200 0.029 0.000 1.084 8 S HN 0.759 nan 8.310 nan 0.000 0.507 9 C N 4.695 124.052 119.300 0.095 0.000 2.516 9 C HA 0.670 5.130 4.460 -0.000 0.000 0.338 9 C C -2.913 172.143 174.990 0.109 0.000 1.132 9 C CA -1.501 57.589 59.018 0.120 0.000 1.310 9 C CB 0.864 28.715 27.740 0.184 0.000 1.898 9 C HN 0.786 nan 8.230 nan 0.000 0.452 10 P HA 0.149 nan 4.420 nan 0.000 0.269 10 P C -0.538 176.818 177.300 0.092 0.000 1.209 10 P CA 0.360 63.506 63.100 0.076 0.000 0.776 10 P CB 0.460 32.194 31.700 0.058 0.000 0.876 11 E N 2.198 122.446 120.200 0.081 0.000 2.392 11 E HA 0.091 4.441 4.350 -0.000 0.000 0.256 11 E C -0.112 176.532 176.600 0.074 0.000 1.145 11 E CA -0.628 55.820 56.400 0.079 0.000 0.929 11 E CB -0.152 29.585 29.700 0.063 0.000 0.998 11 E HN 0.269 nan 8.360 nan 0.000 0.442 12 N N 0.283 119.027 118.700 0.073 0.000 2.741 12 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 12 N C -0.906 174.666 175.510 0.104 0.000 1.115 12 N CA 1.130 54.223 53.050 0.072 0.000 0.724 12 N CB -1.088 37.428 38.487 0.049 0.000 1.090 12 N HN 0.609 nan 8.380 nan 0.000 0.558 13 E N 0.817 121.110 120.200 0.155 0.000 2.408 13 E HA 0.132 4.482 4.350 -0.000 0.000 0.259 13 E C 0.605 177.328 176.600 0.206 0.000 1.110 13 E CA 0.221 56.716 56.400 0.158 0.000 0.929 13 E CB 0.879 30.679 29.700 0.166 0.000 0.971 13 E HN 0.172 nan 8.360 nan 0.000 0.438 14 K N -0.003 120.426 120.400 0.047 0.000 2.098 14 K HA 0.356 4.676 4.320 -0.000 0.000 0.261 14 K C 0.503 176.907 176.600 -0.327 0.000 0.987 14 K CA -0.401 55.879 56.287 -0.012 0.000 0.916 14 K CB 1.210 33.688 32.500 -0.036 0.000 1.039 14 K HN 0.552 nan 8.250 nan 0.000 0.455 15 G N 1.536 110.137 108.800 -0.331 0.000 2.516 15 G HA2 0.203 4.163 3.960 -0.000 0.000 0.276 15 G HA3 0.203 4.163 3.960 -0.000 0.000 0.276 15 G C -2.033 172.642 174.900 -0.375 0.000 1.390 15 G CA -0.753 43.948 45.100 -0.665 0.000 1.050 15 G HN 0.470 nan 8.290 nan 0.000 0.519 16 P HA 0.320 nan 4.420 nan 0.000 0.275 16 P C -1.195 175.855 177.300 -0.417 0.000 1.227 16 P CA -0.125 62.834 63.100 -0.236 0.000 0.781 16 P CB 0.787 32.414 31.700 -0.121 0.000 0.906 17 F N 2.328 122.253 119.950 -0.042 0.000 2.399 17 F HA 0.417 4.944 4.527 -0.000 0.000 0.328 17 F C -1.334 174.440 175.800 -0.044 0.000 1.084 17 F CA -1.903 56.069 58.000 -0.047 0.000 1.053 17 F CB -0.076 38.894 39.000 -0.049 0.000 1.209 17 F HN 0.236 nan 8.300 nan 0.000 0.502 18 P HA 0.231 nan 4.420 nan 0.000 0.274 18 P C -1.513 175.798 177.300 0.018 0.000 1.237 18 P CA -0.737 62.459 63.100 0.160 0.000 0.793 18 P CB 0.865 32.621 31.700 0.094 0.000 0.977 19 K N 1.783 122.210 120.400 0.046 0.000 2.376 19 K HA 0.283 4.603 4.320 -0.000 0.000 0.257 19 K C -0.461 176.125 176.600 -0.023 0.000 0.939 19 K CA -0.645 55.592 56.287 -0.083 0.000 0.809 19 K CB 0.567 32.975 32.500 -0.154 0.000 1.121 19 K HN 0.204 nan 8.250 nan 0.000 0.425 20 N N 4.416 123.042 118.700 -0.123 0.000 2.454 20 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 20 N C 0.480 176.025 175.510 0.060 0.000 1.218 20 N CA 0.202 53.200 53.050 -0.086 0.000 0.904 20 N CB 0.679 38.870 38.487 -0.494 0.000 1.065 20 N HN 0.603 nan 8.380 nan 0.000 0.462 21 L N 1.370 122.710 121.223 0.195 0.000 2.296 21 L HA 0.250 4.590 4.340 -0.000 0.000 0.193 21 L C 0.767 177.786 176.870 0.248 0.000 1.123 21 L CA 0.407 55.357 54.840 0.183 0.000 0.805 21 L CB -0.189 41.966 42.059 0.159 0.000 1.004 21 L HN 0.402 nan 8.230 nan 0.000 0.478 22 V N -2.845 117.229 119.914 0.267 0.000 3.181 22 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 22 V C -1.086 174.989 176.094 -0.031 0.000 1.214 22 V CA -0.855 61.547 62.300 0.171 0.000 1.053 22 V CB 1.886 33.710 31.823 0.003 0.000 1.069 22 V HN 0.288 nan 8.190 nan 0.000 0.441 23 Q N 1.279 120.769 119.800 -0.518 0.000 2.340 23 Q HA 0.624 4.964 4.340 -0.000 0.000 0.259 23 Q C -1.056 174.650 176.000 -0.489 0.000 0.964 23 Q CA -0.561 54.690 55.803 -0.920 0.000 0.900 23 Q CB 1.387 29.244 28.738 -1.469 0.000 1.228 23 Q HN 0.799 nan 8.270 nan 0.000 0.449 24 I N 3.989 124.304 120.570 -0.425 0.000 2.428 24 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 24 I C -0.150 175.689 176.117 -0.462 0.000 1.019 24 I CA -0.151 60.961 61.300 -0.315 0.000 1.351 24 I CB 1.080 38.937 38.000 -0.238 0.000 1.412 24 I HN 0.536 nan 8.210 nan 0.000 0.513 25 K N 3.607 123.918 120.400 -0.148 0.000 2.498 25 K HA 0.416 4.736 4.320 -0.000 0.000 0.254 25 K C -1.214 175.486 176.600 0.167 0.000 0.933 25 K CA -0.569 55.668 56.287 -0.083 0.000 0.806 25 K CB 2.340 34.786 32.500 -0.090 0.000 1.301 25 K HN 0.521 nan 8.250 nan 0.000 0.432 26 S N 1.293 117.088 115.700 0.158 0.000 2.473 26 S HA 0.267 4.737 4.470 -0.000 0.000 0.307 26 S C 0.139 174.703 174.600 -0.061 0.000 1.094 26 S CA -0.678 57.469 58.200 -0.089 0.000 1.070 26 S CB 0.774 63.760 63.200 -0.357 0.000 1.019 26 S HN 0.583 nan 8.310 nan 0.000 0.480 27 N N 3.112 121.764 118.700 -0.079 0.000 2.521 27 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 27 N C 1.019 176.479 175.510 -0.084 0.000 1.146 27 N CA 0.207 53.220 53.050 -0.063 0.000 0.893 27 N CB 0.064 38.526 38.487 -0.043 0.000 0.975 27 N HN 0.540 nan 8.380 nan 0.000 0.451 28 K N 1.074 121.398 120.400 -0.127 0.000 2.442 28 K HA -0.131 4.189 4.320 -0.000 0.000 0.199 28 K C 0.816 177.347 176.600 -0.115 0.000 1.044 28 K CA 0.761 56.971 56.287 -0.129 0.000 0.941 28 K CB -0.261 32.132 32.500 -0.178 0.000 0.759 28 K HN 0.452 nan 8.250 nan 0.000 0.472 29 D N 0.282 120.619 120.400 -0.106 0.000 2.378 29 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 29 D C 1.182 177.438 176.300 -0.073 0.000 0.980 29 D CA 0.753 54.694 54.000 -0.099 0.000 0.907 29 D CB 0.040 40.795 40.800 -0.074 0.000 0.899 29 D HN -0.086 nan 8.370 nan 0.000 0.527 30 K N 0.351 120.714 120.400 -0.061 0.000 2.365 30 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 30 K C 1.247 177.820 176.600 -0.045 0.000 1.045 30 K CA 0.837 57.096 56.287 -0.047 0.000 0.962 30 K CB 0.014 32.490 32.500 -0.040 0.000 0.759 30 K HN 0.647 nan 8.250 nan 0.000 0.469 31 E N -0.426 119.742 120.200 -0.053 0.000 2.603 31 E HA 0.268 4.618 4.350 -0.000 0.000 0.211 31 E C 0.299 176.872 176.600 -0.045 0.000 0.995 31 E CA -0.354 56.020 56.400 -0.044 0.000 0.990 31 E CB 0.751 30.427 29.700 -0.041 0.000 1.036 31 E HN 0.061 nan 8.360 nan 0.000 0.475 32 G N 0.808 109.573 108.800 -0.058 0.000 2.340 32 G HA2 0.049 4.009 3.960 -0.000 0.000 0.300 32 G HA3 0.049 4.009 3.960 -0.000 0.000 0.300 32 G C -1.368 173.473 174.900 -0.099 0.000 1.488 32 G CA -1.051 44.017 45.100 -0.054 0.000 0.878 32 G HN -0.093 nan 8.290 nan 0.000 0.618 33 K N -0.060 120.277 120.400 -0.106 0.000 2.448 33 K HA 0.421 4.741 4.320 -0.000 0.000 0.278 33 K C 0.145 176.522 176.600 -0.373 0.000 1.009 33 K CA -0.020 56.109 56.287 -0.263 0.000 0.995 33 K CB 1.212 33.545 32.500 -0.278 0.000 0.917 33 K HN 0.401 nan 8.250 nan 0.000 0.481 34 V N 4.892 124.456 119.914 -0.583 0.000 2.628 34 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 34 V C -0.674 174.824 176.094 -0.993 0.000 1.045 34 V CA -0.806 61.124 62.300 -0.617 0.000 0.905 34 V CB 1.291 32.795 31.823 -0.533 0.000 0.997 34 V HN 0.485 nan 8.190 nan 0.000 0.436 35 F N 3.014 122.681 119.950 -0.471 0.000 2.529 35 F HA 0.662 5.189 4.527 -0.000 0.000 0.320 35 F C -0.545 175.031 175.800 -0.373 0.000 1.118 35 F CA -0.668 57.142 58.000 -0.317 0.000 0.915 35 F CB 1.565 40.496 39.000 -0.115 0.000 1.161 35 F HN 0.333 nan 8.300 nan 0.000 0.445 36 Y N 0.987 121.430 120.300 0.238 0.000 2.420 36 Y HA 0.664 5.214 4.550 0.000 0.000 0.334 36 Y C 0.265 176.305 175.900 0.234 0.000 1.094 36 Y CA -0.776 57.462 58.100 0.231 0.000 1.126 36 Y CB 2.110 40.684 38.460 0.188 0.000 1.217 36 Y HN 0.587 nan 8.280 nan 0.000 0.462 37 S N 2.647 118.602 115.700 0.425 0.000 2.607 37 S HA 0.873 5.343 4.470 -0.000 0.000 0.273 37 S C -1.188 173.637 174.600 0.376 0.000 1.148 37 S CA -0.964 57.436 58.200 0.333 0.000 0.833 37 S CB 1.583 64.930 63.200 0.244 0.000 1.130 37 S HN 0.688 nan 8.310 nan 0.000 0.470 38 I N -0.680 120.072 120.570 0.303 0.000 2.689 38 I HA 0.868 5.038 4.170 -0.000 0.000 0.299 38 I C -0.477 175.818 176.117 0.297 0.000 1.059 38 I CA -0.796 60.676 61.300 0.288 0.000 1.055 38 I CB 2.251 40.350 38.000 0.165 0.000 1.243 38 I HN 0.883 nan 8.210 nan 0.000 0.425 39 T N 0.625 115.386 114.554 0.346 0.000 2.888 39 T HA 0.963 5.313 4.350 -0.000 0.000 0.288 39 T C 0.042 174.924 174.700 0.303 0.000 1.063 39 T CA -0.427 61.853 62.100 0.300 0.000 1.010 39 T CB 1.549 70.615 68.868 0.330 0.000 1.214 39 T HN 1.953 nan 8.240 nan 0.000 0.533 40 G N 0.830 109.783 108.800 0.255 0.000 2.423 40 G HA2 0.296 4.256 3.960 -0.000 0.000 0.684 40 G HA3 0.296 4.256 3.960 -0.000 0.000 0.684 40 G C -1.586 173.434 174.900 0.200 0.000 1.309 40 G CA -0.948 44.307 45.100 0.257 0.000 0.950 40 G HN 0.974 nan 8.290 nan 0.000 0.587 41 Q N 0.256 120.177 119.800 0.201 0.000 2.281 41 Q HA 0.518 4.857 4.340 -0.000 0.000 0.267 41 Q C 1.246 177.426 176.000 0.300 0.000 1.053 41 Q CA 0.842 56.769 55.803 0.206 0.000 0.905 41 Q CB 0.828 29.672 28.738 0.176 0.000 1.195 41 Q HN 2.529 nan 8.270 nan 0.000 0.398 42 G N 0.792 109.748 108.800 0.260 0.000 2.218 42 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.216 42 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.216 42 G C 0.467 175.494 174.900 0.211 0.000 0.994 42 G CA 0.268 45.524 45.100 0.261 0.000 0.637 42 G HN 0.901 nan 8.290 nan 0.000 0.505 43 A N 0.670 123.606 122.820 0.193 0.000 2.084 43 A HA 0.565 4.885 4.320 -0.000 0.000 0.211 43 A C 1.636 179.294 177.584 0.124 0.000 2.280 43 A CA 1.543 53.681 52.037 0.168 0.000 1.128 43 A CB -0.193 18.914 19.000 0.178 0.000 1.248 43 A HN 0.634 nan 8.150 nan 0.000 0.624 44 D N 0.141 120.617 120.400 0.126 0.000 2.379 44 D HA 0.080 4.720 4.640 -0.000 0.000 0.208 44 D C 0.544 176.895 176.300 0.084 0.000 1.065 44 D CA 1.153 55.210 54.000 0.096 0.000 0.848 44 D CB -0.288 40.566 40.800 0.090 0.000 0.949 44 D HN 0.418 nan 8.370 nan 0.000 0.509 45 T N -3.254 111.360 114.554 0.099 0.000 2.930 45 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 45 T C -3.037 171.717 174.700 0.091 0.000 1.052 45 T CA -2.315 59.836 62.100 0.085 0.000 1.017 45 T CB 1.845 70.763 68.868 0.084 0.000 1.137 45 T HN -0.332 nan 8.240 nan 0.000 0.511 46 P HA 0.160 nan 4.420 nan 0.000 0.264 46 P C -2.413 174.947 177.300 0.100 0.000 1.183 46 P CA -0.749 62.393 63.100 0.070 0.000 0.763 46 P CB -0.327 31.404 31.700 0.051 0.000 0.807 47 P HA 0.008 nan 4.420 nan 0.000 0.281 47 P C -0.315 177.019 177.300 0.056 0.000 1.286 47 P CA -0.083 63.059 63.100 0.070 0.000 0.772 47 P CB 0.298 32.038 31.700 0.068 0.000 0.862 48 V N 0.881 120.818 119.914 0.038 0.000 2.655 48 V HA 0.486 4.606 4.120 -0.000 0.000 0.300 48 V C 1.324 177.420 176.094 0.004 0.000 1.044 48 V CA 0.564 62.886 62.300 0.036 0.000 1.095 48 V CB -0.350 31.494 31.823 0.034 0.000 0.952 48 V HN 0.923 nan 8.190 nan 0.000 0.485 49 G N 2.431 111.237 108.800 0.011 0.000 2.143 49 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 49 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 49 G C 0.365 175.195 174.900 -0.117 0.000 0.991 49 G CA 0.275 45.363 45.100 -0.020 0.000 0.689 49 G HN 1.222 nan 8.290 nan 0.000 0.522 50 V N -0.972 118.817 119.914 -0.208 0.000 2.358 50 V HA 0.153 4.273 4.120 -0.000 0.000 0.246 50 V C 1.224 176.854 176.094 -0.773 0.000 1.047 50 V CA 1.793 63.785 62.300 -0.512 0.000 1.035 50 V CB -0.383 31.064 31.823 -0.627 0.000 0.658 50 V HN 0.341 nan 8.190 nan 0.000 0.452 51 F N -0.025 119.852 119.950 -0.121 0.000 2.495 51 F HA 0.699 5.226 4.527 0.000 0.000 0.327 51 F C -0.038 175.754 175.800 -0.013 0.000 1.103 51 F CA -1.264 56.688 58.000 -0.081 0.000 0.949 51 F CB 1.369 40.293 39.000 -0.126 0.000 1.142 51 F HN -0.051 nan 8.300 nan 0.000 0.457 52 I N 1.077 121.764 120.570 0.194 0.000 3.042 52 I HA 0.744 4.914 4.170 -0.000 0.000 0.310 52 I C -1.715 174.507 176.117 0.175 0.000 1.117 52 I CA -1.061 60.332 61.300 0.155 0.000 1.003 52 I CB 2.798 40.862 38.000 0.108 0.000 1.228 52 I HN 0.619 nan 8.210 nan 0.000 0.443 53 I N 2.132 122.805 120.570 0.171 0.000 2.582 53 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 53 I C -0.457 175.779 176.117 0.199 0.000 1.066 53 I CA -0.417 60.994 61.300 0.184 0.000 1.053 53 I CB 2.142 40.250 38.000 0.181 0.000 1.241 53 I HN 0.812 nan 8.210 nan 0.000 0.421 54 E N 6.519 126.848 120.200 0.217 0.000 2.217 54 E HA 0.104 4.454 4.350 -0.000 0.000 0.279 54 E C 1.012 177.767 176.600 0.259 0.000 1.068 54 E CA -0.335 56.198 56.400 0.222 0.000 0.882 54 E CB 0.755 30.602 29.700 0.245 0.000 1.039 54 E HN 0.626 nan 8.360 nan 0.000 0.418 55 R N 3.222 123.882 120.500 0.265 0.000 2.152 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 55 R C 0.802 177.333 176.300 0.385 0.000 1.117 55 R CA 1.377 57.680 56.100 0.339 0.000 0.981 55 R CB 0.015 30.493 30.300 0.296 0.000 0.870 55 R HN 0.405 nan 8.270 nan 0.000 0.451 56 E N 0.676 121.056 120.200 0.299 0.000 2.102 56 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 56 E C 1.841 178.550 176.600 0.182 0.000 0.971 56 E CA 1.742 58.262 56.400 0.200 0.000 0.821 56 E CB 0.210 30.018 29.700 0.180 0.000 0.777 56 E HN 0.567 nan 8.360 nan 0.000 0.460 57 T N -3.635 111.037 114.554 0.197 0.000 3.037 57 T HA 0.263 4.613 4.350 -0.000 0.000 0.251 57 T C 1.723 176.359 174.700 -0.105 0.000 1.079 57 T CA 0.364 62.525 62.100 0.102 0.000 1.067 57 T CB 0.386 69.388 68.868 0.223 0.000 0.948 57 T HN 0.251 nan 8.240 nan 0.000 0.496 58 G N 0.763 109.510 108.800 -0.089 0.000 2.168 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 58 G C -0.088 174.628 174.900 -0.306 0.000 0.977 58 G CA -0.128 44.670 45.100 -0.502 0.000 0.659 58 G HN 0.652 nan 8.290 nan 0.000 0.533 59 W N -0.152 121.115 121.300 -0.056 0.000 2.469 59 W HA 0.540 5.200 4.660 0.000 0.000 0.321 59 W C 0.691 177.212 176.519 0.003 0.000 1.415 59 W CA -0.811 56.519 57.345 -0.026 0.000 1.308 59 W CB 0.463 29.925 29.460 0.002 0.000 1.368 59 W HN 0.218 nan 8.180 nan 0.000 0.546 60 L N 6.092 127.471 121.223 0.262 0.000 2.281 60 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 60 L C -0.479 176.546 176.870 0.258 0.000 1.074 60 L CA -0.125 54.834 54.840 0.199 0.000 0.817 60 L CB 0.071 42.181 42.059 0.087 0.000 1.168 60 L HN 0.299 nan 8.230 nan 0.000 0.434 61 K N 3.823 124.363 120.400 0.232 0.000 2.375 61 K HA 0.613 4.933 4.320 -0.000 0.000 0.249 61 K C -1.477 175.252 176.600 0.214 0.000 0.942 61 K CA -0.923 55.481 56.287 0.195 0.000 0.806 61 K CB 2.656 35.236 32.500 0.135 0.000 1.227 61 K HN 0.395 nan 8.250 nan 0.000 0.430 62 V N 1.989 122.009 119.914 0.175 0.000 2.539 62 V HA 0.213 4.333 4.120 -0.000 0.000 0.292 62 V C 0.742 176.866 176.094 0.050 0.000 1.045 62 V CA 0.054 62.358 62.300 0.006 0.000 0.945 62 V CB 1.488 33.332 31.823 0.035 0.000 0.993 62 V HN 1.020 nan 8.190 nan 0.000 0.464 63 T N 2.001 116.470 114.554 -0.141 0.000 3.069 63 T HA 0.341 4.691 4.350 -0.000 0.000 0.252 63 T C 0.177 174.658 174.700 -0.366 0.000 1.053 63 T CA 0.457 62.500 62.100 -0.095 0.000 0.964 63 T CB -0.223 68.579 68.868 -0.110 0.000 1.005 63 T HN 0.875 nan 8.240 nan 0.000 0.532 64 E N 0.059 119.876 120.200 -0.638 0.000 2.423 64 E HA 0.535 4.885 4.350 -0.000 0.000 0.280 64 E C -3.407 172.665 176.600 -0.880 0.000 1.030 64 E CA -2.787 53.027 56.400 -0.977 0.000 0.812 64 E CB 0.535 29.934 29.700 -0.500 0.000 1.313 64 E HN -0.094 nan 8.360 nan 0.000 0.456 65 P HA 0.076 nan 4.420 nan 0.000 0.268 65 P C -0.590 176.626 177.300 -0.140 0.000 1.204 65 P CA 0.116 63.074 63.100 -0.238 0.000 0.768 65 P CB 0.406 32.038 31.700 -0.114 0.000 0.842 66 L N 2.195 123.402 121.223 -0.026 0.000 2.431 66 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 66 L C 0.483 177.380 176.870 0.046 0.000 1.098 66 L CA -0.326 54.532 54.840 0.031 0.000 0.800 66 L CB 0.710 42.838 42.059 0.115 0.000 1.210 66 L HN 0.297 nan 8.230 nan 0.000 0.465 67 D N -0.220 120.219 120.400 0.065 0.000 2.479 67 D HA 0.165 4.805 4.640 -0.000 0.000 0.246 67 D C 0.426 176.755 176.300 0.048 0.000 1.336 67 D CA -0.491 53.535 54.000 0.043 0.000 0.967 67 D CB 1.456 42.269 40.800 0.022 0.000 1.275 67 D HN 0.452 nan 8.370 nan 0.000 0.577 68 R N 2.507 123.033 120.500 0.044 0.000 2.096 68 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 68 R C 0.790 177.095 176.300 0.008 0.000 1.127 68 R CA 1.565 57.685 56.100 0.033 0.000 0.968 68 R CB 0.307 30.626 30.300 0.033 0.000 0.861 68 R HN 0.233 nan 8.270 nan 0.000 0.440 69 E N -0.225 119.980 120.200 0.007 0.000 2.268 69 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 69 E C 1.868 178.463 176.600 -0.009 0.000 0.995 69 E CA 0.667 57.065 56.400 -0.002 0.000 0.836 69 E CB 0.055 29.755 29.700 0.001 0.000 0.763 69 E HN 0.209 nan 8.360 nan 0.000 0.491 70 R N -0.313 120.183 120.500 -0.006 0.000 2.057 70 R HA 0.214 4.554 4.340 -0.000 0.000 0.224 70 R C 0.151 176.428 176.300 -0.038 0.000 1.136 70 R CA 0.841 56.934 56.100 -0.012 0.000 0.968 70 R CB 0.377 30.680 30.300 0.004 0.000 0.863 70 R HN 0.119 nan 8.270 nan 0.000 0.433 71 I N -0.792 119.744 120.570 -0.056 0.000 2.571 71 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 71 I C 0.073 176.089 176.117 -0.167 0.000 1.134 71 I CA -0.303 60.897 61.300 -0.168 0.000 1.052 71 I CB 2.196 40.010 38.000 -0.310 0.000 1.237 71 I HN 0.003 nan 8.210 nan 0.000 0.435 72 A N 3.365 126.097 122.820 -0.146 0.000 2.147 72 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 72 A C 0.789 178.329 177.584 -0.074 0.000 1.160 72 A CA 0.773 52.769 52.037 -0.069 0.000 0.781 72 A CB 0.279 19.253 19.000 -0.044 0.000 0.842 72 A HN 0.593 nan 8.150 nan 0.000 0.475 73 T N -1.116 113.319 114.554 -0.199 0.000 2.956 73 T HA 0.595 4.944 4.350 -0.000 0.000 0.312 73 T C -1.900 172.613 174.700 -0.311 0.000 1.151 73 T CA -0.223 61.792 62.100 -0.141 0.000 1.024 73 T CB 1.025 69.837 68.868 -0.093 0.000 1.140 73 T HN 0.148 nan 8.240 nan 0.000 0.473 74 Y N 0.476 120.755 120.300 -0.035 0.000 2.512 74 Y HA 0.569 5.119 4.550 -0.000 0.000 0.348 74 Y C 0.415 176.236 175.900 -0.132 0.000 0.990 74 Y CA -0.893 57.180 58.100 -0.045 0.000 1.033 74 Y CB 2.328 40.772 38.460 -0.027 0.000 1.259 74 Y HN 0.414 nan 8.280 nan 0.000 0.461 75 T N 4.712 119.291 114.554 0.043 0.000 2.809 75 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 75 T C -0.536 174.085 174.700 -0.130 0.000 1.015 75 T CA -0.548 61.486 62.100 -0.110 0.000 0.954 75 T CB 0.044 68.849 68.868 -0.105 0.000 0.950 75 T HN 0.343 nan 8.240 nan 0.000 0.450 76 L N 2.478 123.536 121.223 -0.275 0.000 2.286 76 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 76 L C -1.010 175.566 176.870 -0.490 0.000 1.012 76 L CA -1.215 53.502 54.840 -0.203 0.000 0.818 76 L CB 1.535 43.487 42.059 -0.179 0.000 1.337 76 L HN 0.495 nan 8.230 nan 0.000 0.438 77 F N -0.367 119.524 119.950 -0.099 0.000 2.507 77 F HA 0.378 4.905 4.527 -0.000 0.000 0.325 77 F C 0.288 175.908 175.800 -0.299 0.000 1.116 77 F CA -0.648 57.221 58.000 -0.218 0.000 0.930 77 F CB 2.199 41.090 39.000 -0.182 0.000 1.146 77 F HN 0.344 nan 8.300 nan 0.000 0.447 78 S N 2.528 118.056 115.700 -0.285 0.000 2.541 78 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 78 S C -0.968 173.521 174.600 -0.186 0.000 1.196 78 S CA -0.690 57.377 58.200 -0.221 0.000 1.062 78 S CB 0.922 63.869 63.200 -0.422 0.000 1.009 78 S HN 0.617 nan 8.310 nan 0.000 0.502 79 H N 0.323 119.639 119.070 0.409 0.000 2.690 79 H HA 0.727 5.283 4.556 -0.000 0.000 0.368 79 H C -0.725 174.900 175.328 0.496 0.000 1.150 79 H CA -0.809 55.514 56.048 0.459 0.000 1.174 79 H CB 2.109 32.025 29.762 0.256 0.000 1.684 79 H HN 0.919 nan 8.280 nan 0.000 0.538 80 A N 2.259 125.316 122.820 0.395 0.000 2.353 80 A HA 0.574 4.894 4.320 -0.000 0.000 0.299 80 A C -0.410 177.161 177.584 -0.022 0.000 1.089 80 A CA -0.637 51.411 52.037 0.019 0.000 0.736 80 A CB 0.920 19.727 19.000 -0.322 0.000 1.195 80 A HN 0.451 nan 8.150 nan 0.000 0.447 81 V N 0.596 120.489 119.914 -0.035 0.000 3.001 81 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 81 V C 0.234 176.362 176.094 0.057 0.000 1.099 81 V CA -0.201 62.108 62.300 0.016 0.000 0.989 81 V CB 1.380 33.231 31.823 0.047 0.000 1.040 81 V HN 1.351 nan 8.190 nan 0.000 0.434 82 S N 1.059 116.792 115.700 0.054 0.000 2.681 82 S HA 0.316 4.786 4.470 -0.000 0.000 0.270 82 S C 1.283 175.986 174.600 0.171 0.000 1.209 82 S CA 0.405 58.665 58.200 0.101 0.000 0.988 82 S CB 1.137 64.356 63.200 0.031 0.000 1.006 82 S HN 1.129 nan 8.310 nan 0.000 0.558 83 S N 0.924 116.758 115.700 0.224 0.000 2.402 83 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 83 S C 1.382 175.963 174.600 -0.031 0.000 1.030 83 S CA 1.322 59.580 58.200 0.096 0.000 1.003 83 S CB -0.864 62.417 63.200 0.136 0.000 0.813 83 S HN 0.724 nan 8.310 nan 0.000 0.477 84 N N 0.228 118.928 118.700 0.001 0.000 2.398 84 N HA 0.126 4.866 4.740 -0.000 0.000 0.188 84 N C 1.223 176.717 175.510 -0.027 0.000 1.122 84 N CA 0.841 53.880 53.050 -0.019 0.000 0.866 84 N CB 0.391 38.874 38.487 -0.006 0.000 0.970 84 N HN 0.536 nan 8.380 nan 0.000 0.462 85 G N 0.383 109.165 108.800 -0.030 0.000 2.195 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 85 G C -0.043 174.850 174.900 -0.012 0.000 0.984 85 G CA -0.404 44.678 45.100 -0.031 0.000 0.633 85 G HN 0.305 nan 8.290 nan 0.000 0.525 86 N N 1.223 119.921 118.700 -0.004 0.000 2.518 86 N HA 0.550 5.290 4.740 -0.000 0.000 0.283 86 N C 0.502 176.014 175.510 0.003 0.000 1.119 86 N CA 0.516 53.565 53.050 -0.002 0.000 0.983 86 N CB 1.448 39.932 38.487 -0.005 0.000 1.139 86 N HN 0.676 nan 8.380 nan 0.000 0.465 87 A N 1.124 123.951 122.820 0.013 0.000 2.488 87 A HA 0.194 4.514 4.320 -0.000 0.000 0.249 87 A C 1.305 178.882 177.584 -0.012 0.000 1.083 87 A CA -0.459 51.593 52.037 0.025 0.000 0.768 87 A CB -0.004 19.034 19.000 0.062 0.000 1.017 87 A HN 0.616 nan 8.150 nan 0.000 0.496 88 V N -1.061 118.819 119.914 -0.057 0.000 3.643 88 V HA 0.337 4.457 4.120 -0.000 0.000 0.280 88 V C 0.204 176.198 176.094 -0.167 0.000 1.351 88 V CA 0.275 62.510 62.300 -0.109 0.000 1.073 88 V CB -0.478 31.260 31.823 -0.143 0.000 0.863 88 V HN 0.681 nan 8.190 nan 0.000 0.436 89 E N 0.429 120.539 120.200 -0.150 0.000 2.416 89 E HA 0.445 4.795 4.350 -0.000 0.000 0.273 89 E C -1.456 175.208 176.600 0.106 0.000 0.935 89 E CA -0.648 55.665 56.400 -0.145 0.000 0.784 89 E CB 1.856 31.224 29.700 -0.554 0.000 1.301 89 E HN 0.271 nan 8.360 nan 0.000 0.454 90 D N 1.959 122.479 120.400 0.200 0.000 2.350 90 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 90 D C -2.211 174.336 176.300 0.412 0.000 1.119 90 D CA -1.278 52.876 54.000 0.256 0.000 0.886 90 D CB 0.573 41.490 40.800 0.194 0.000 1.195 90 D HN -0.099 nan 8.370 nan 0.000 0.437 91 P HA -0.069 nan 4.420 nan 0.000 0.260 91 P C -0.234 177.136 177.300 0.117 0.000 1.172 91 P CA 0.183 63.377 63.100 0.158 0.000 0.760 91 P CB 0.317 32.060 31.700 0.071 0.000 0.773 92 M N 3.059 122.558 119.600 -0.167 0.000 2.180 92 M HA 0.220 4.699 4.480 -0.000 0.000 0.350 92 M C -0.043 176.037 176.300 -0.366 0.000 1.125 92 M CA -0.551 54.522 55.300 -0.379 0.000 1.031 92 M CB 0.859 32.848 32.600 -1.018 0.000 1.623 92 M HN 0.194 nan 8.290 nan 0.000 0.451 93 E N 5.949 125.951 120.200 -0.330 0.000 2.290 93 E HA 0.369 4.719 4.350 -0.000 0.000 0.277 93 E C -1.219 175.086 176.600 -0.492 0.000 1.035 93 E CA -0.270 55.743 56.400 -0.646 0.000 0.873 93 E CB 0.427 29.830 29.700 -0.496 0.000 1.029 93 E HN 0.752 nan 8.360 nan 0.000 0.419 94 I N 3.087 123.348 120.570 -0.516 0.000 2.447 94 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 94 I C -0.964 174.966 176.117 -0.313 0.000 1.023 94 I CA -1.054 60.025 61.300 -0.369 0.000 1.083 94 I CB 1.308 39.095 38.000 -0.354 0.000 1.245 94 I HN 0.467 nan 8.210 nan 0.000 0.434 95 L N 7.086 128.169 121.223 -0.233 0.000 2.319 95 L HA 0.502 4.842 4.340 -0.000 0.000 0.280 95 L C -0.499 176.280 176.870 -0.152 0.000 1.099 95 L CA -0.459 54.279 54.840 -0.171 0.000 0.828 95 L CB 1.209 43.192 42.059 -0.126 0.000 1.150 95 L HN 0.650 nan 8.230 nan 0.000 0.442 96 I N 4.011 124.505 120.570 -0.127 0.000 2.355 96 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 96 I C -0.138 175.999 176.117 0.034 0.000 0.999 96 I CA -0.331 60.912 61.300 -0.095 0.000 1.163 96 I CB 1.781 39.620 38.000 -0.268 0.000 1.316 96 I HN 0.487 nan 8.210 nan 0.000 0.454 97 T N 5.850 120.420 114.554 0.027 0.000 2.767 97 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 97 T C -0.014 174.738 174.700 0.087 0.000 0.973 97 T CA -0.417 61.710 62.100 0.045 0.000 0.996 97 T CB 1.650 70.524 68.868 0.011 0.000 0.927 97 T HN 0.174 nan 8.240 nan 0.000 0.456 98 V N 4.851 124.830 119.914 0.107 0.000 2.432 98 V HA 0.480 4.600 4.120 -0.000 0.000 0.275 98 V C 0.976 177.113 176.094 0.072 0.000 1.043 98 V CA -0.671 61.704 62.300 0.124 0.000 0.925 98 V CB 0.901 32.822 31.823 0.162 0.000 0.985 98 V HN 1.113 nan 8.190 nan 0.000 0.466 99 T N 0.776 115.370 114.554 0.066 0.000 2.819 99 T HA 0.401 4.751 4.350 -0.000 0.000 0.271 99 T C -0.327 174.398 174.700 0.041 0.000 0.986 99 T CA -0.958 61.168 62.100 0.044 0.000 0.989 99 T CB 0.872 69.762 68.868 0.037 0.000 1.396 99 T HN 0.610 nan 8.240 nan 0.000 0.597 100 D N 1.207 121.625 120.400 0.031 0.000 2.455 100 D HA 0.487 5.127 4.640 -0.000 0.000 0.241 100 D C 0.386 176.703 176.300 0.027 0.000 1.138 100 D CA 0.185 54.200 54.000 0.025 0.000 0.877 100 D CB 0.425 41.236 40.800 0.018 0.000 1.187 100 D HN 1.009 nan 8.370 nan 0.000 0.451 101 Q N 0.000 119.815 119.800 0.024 0.000 2.315 101 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 101 Q CA 0.000 nan 55.803 nan 0.000 1.022 101 Q CB 0.000 nan 28.738 nan 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481