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 2omt_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 0.000 174.937 174.900 0.061 0.000 0.946 -3 G CA 0.000 45.123 45.100 0.039 0.000 0.502 -2 P HA -0.039 nan 4.420 nan 0.000 0.216 -2 P C 2.209 179.636 177.300 0.212 0.000 1.150 -2 P CA 0.545 63.726 63.100 0.135 0.000 0.837 -2 P CB 0.189 31.952 31.700 0.104 0.000 0.786 -1 L N -0.876 120.444 121.223 0.161 0.000 2.021 -1 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 -1 L C 1.606 178.585 176.870 0.182 0.000 1.074 -1 L CA 2.466 57.423 54.840 0.196 0.000 0.760 -1 L CB -1.526 40.597 42.059 0.106 0.000 0.889 -1 L HN 0.248 nan 8.230 nan 0.000 0.433 0 G N -1.385 107.456 108.800 0.068 0.000 2.652 0 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.318 0 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.318 0 G C 0.682 175.550 174.900 -0.054 0.000 1.295 0 G CA 0.649 45.725 45.100 -0.041 0.000 0.999 0 G HN 0.514 nan 8.290 nan 0.000 0.548 1 S N 0.497 116.104 115.700 -0.155 0.000 2.583 1 S HA 0.266 4.736 4.470 -0.000 0.000 0.239 1 S C 0.240 174.797 174.600 -0.071 0.000 0.966 1 S CA -0.156 57.975 58.200 -0.114 0.000 0.973 1 S CB -0.008 63.106 63.200 -0.144 0.000 0.794 1 S HN 0.405 nan 8.310 nan 0.000 0.463 2 W N 1.550 122.854 121.300 0.006 0.000 2.181 2 W HA 0.353 5.013 4.660 -0.000 0.000 0.335 2 W C -0.222 176.288 176.519 -0.015 0.000 1.310 2 W CA -0.398 56.948 57.345 0.003 0.000 1.226 2 W CB 0.525 29.983 29.460 -0.003 0.000 1.155 2 W HN -0.111 nan 8.180 nan 0.000 0.565 3 V N 5.845 125.937 119.914 0.297 0.000 2.567 3 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 3 V C -0.390 175.754 176.094 0.084 0.000 1.047 3 V CA -0.907 61.470 62.300 0.129 0.000 0.880 3 V CB 0.951 32.809 31.823 0.058 0.000 1.009 3 V HN 0.349 nan 8.190 nan 0.000 0.429 4 I N 5.329 125.911 120.570 0.020 0.000 2.685 4 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 4 I C -2.775 173.310 176.117 -0.054 0.000 1.292 4 I CA -1.431 59.839 61.300 -0.049 0.000 1.050 4 I CB 2.722 40.644 38.000 -0.131 0.000 1.301 4 I HN 0.451 nan 8.210 nan 0.000 0.425 5 P HA 0.429 nan 4.420 nan 0.000 0.281 5 P C -2.562 174.703 177.300 -0.059 0.000 1.249 5 P CA -1.334 61.740 63.100 -0.043 0.000 0.810 5 P CB 0.028 31.711 31.700 -0.028 0.000 1.008 6 P HA 0.152 nan 4.420 nan 0.000 0.269 6 P C -0.730 176.541 177.300 -0.048 0.000 1.209 6 P CA 0.391 63.457 63.100 -0.057 0.000 0.776 6 P CB 0.576 32.251 31.700 -0.042 0.000 0.876 7 I N 1.752 122.285 120.570 -0.062 0.000 2.410 7 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 7 I C -0.191 175.904 176.117 -0.036 0.000 1.009 7 I CA -0.330 60.936 61.300 -0.056 0.000 1.111 7 I CB 1.747 39.682 38.000 -0.107 0.000 1.262 7 I HN 0.312 nan 8.210 nan 0.000 0.443 8 S N 4.182 119.882 115.700 -0.001 0.000 2.614 8 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 8 S C -1.019 173.614 174.600 0.056 0.000 1.161 8 S CA -0.747 57.469 58.200 0.027 0.000 0.969 8 S CB 1.477 64.689 63.200 0.020 0.000 1.059 8 S HN 0.676 nan 8.310 nan 0.000 0.482 9 C N 4.225 123.581 119.300 0.093 0.000 2.345 9 C HA 0.742 5.202 4.460 -0.000 0.000 0.323 9 C C -2.731 172.325 174.990 0.110 0.000 1.276 9 C CA -1.760 57.328 59.018 0.117 0.000 1.543 9 C CB 0.475 28.321 27.740 0.177 0.000 2.211 9 C HN 0.746 nan 8.230 nan 0.000 0.493 10 P HA 0.119 nan 4.420 nan 0.000 0.267 10 P C -0.624 176.734 177.300 0.096 0.000 1.200 10 P CA 0.395 63.543 63.100 0.079 0.000 0.772 10 P CB 0.400 32.137 31.700 0.062 0.000 0.855 11 E N 2.108 122.358 120.200 0.084 0.000 2.371 11 E HA 0.131 4.481 4.350 -0.000 0.000 0.257 11 E C -0.082 176.562 176.600 0.074 0.000 1.134 11 E CA -0.751 55.698 56.400 0.081 0.000 0.919 11 E CB -0.167 29.573 29.700 0.067 0.000 1.025 11 E HN 0.290 nan 8.360 nan 0.000 0.438 12 N N 0.547 119.290 118.700 0.072 0.000 2.721 12 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 12 N C -0.832 174.738 175.510 0.101 0.000 1.072 12 N CA 1.032 54.126 53.050 0.074 0.000 0.710 12 N CB -1.148 37.370 38.487 0.052 0.000 0.993 12 N HN 0.618 nan 8.380 nan 0.000 0.547 13 E N 0.902 121.192 120.200 0.149 0.000 2.408 13 E HA 0.140 4.490 4.350 -0.000 0.000 0.259 13 E C 0.795 177.501 176.600 0.178 0.000 1.110 13 E CA 0.192 56.684 56.400 0.154 0.000 0.929 13 E CB 1.141 30.948 29.700 0.180 0.000 0.971 13 E HN 0.155 nan 8.360 nan 0.000 0.438 14 K N 0.317 120.736 120.400 0.032 0.000 2.098 14 K HA 0.332 4.652 4.320 -0.000 0.000 0.261 14 K C 0.527 176.948 176.600 -0.299 0.000 0.987 14 K CA -0.458 55.812 56.287 -0.027 0.000 0.916 14 K CB 1.175 33.649 32.500 -0.044 0.000 1.039 14 K HN 0.559 nan 8.250 nan 0.000 0.455 15 G N 1.876 110.497 108.800 -0.298 0.000 2.590 15 G HA2 0.121 4.081 3.960 -0.000 0.000 0.276 15 G HA3 0.121 4.081 3.960 -0.000 0.000 0.276 15 G C -2.026 172.634 174.900 -0.400 0.000 1.337 15 G CA -0.634 44.113 45.100 -0.590 0.000 1.030 15 G HN 0.413 nan 8.290 nan 0.000 0.534 16 P HA 0.391 nan 4.420 nan 0.000 0.278 16 P C -1.179 175.818 177.300 -0.506 0.000 1.238 16 P CA -0.286 62.633 63.100 -0.303 0.000 0.794 16 P CB 0.910 32.519 31.700 -0.153 0.000 0.955 17 F N 1.219 121.144 119.950 -0.043 0.000 2.440 17 F HA 0.453 4.979 4.527 -0.000 0.000 0.328 17 F C -1.456 174.315 175.800 -0.047 0.000 1.070 17 F CA -1.984 55.986 58.000 -0.049 0.000 1.011 17 F CB -0.313 38.654 39.000 -0.055 0.000 1.226 17 F HN 0.196 nan 8.300 nan 0.000 0.491 18 P HA 0.176 nan 4.420 nan 0.000 0.272 18 P C -1.355 175.983 177.300 0.063 0.000 1.230 18 P CA -0.720 62.485 63.100 0.175 0.000 0.788 18 P CB 0.605 32.356 31.700 0.085 0.000 0.949 19 K N 2.084 122.551 120.400 0.112 0.000 2.323 19 K HA 0.261 4.581 4.320 -0.000 0.000 0.259 19 K C -0.631 175.982 176.600 0.022 0.000 0.947 19 K CA -0.698 55.574 56.287 -0.026 0.000 0.819 19 K CB 0.605 33.044 32.500 -0.102 0.000 1.109 19 K HN 0.253 nan 8.250 nan 0.000 0.429 20 N N 4.451 123.119 118.700 -0.053 0.000 2.411 20 N HA -0.015 4.725 4.740 -0.000 0.000 0.261 20 N C 0.750 176.307 175.510 0.078 0.000 1.248 20 N CA 0.231 53.279 53.050 -0.003 0.000 0.885 20 N CB 0.540 38.917 38.487 -0.183 0.000 1.062 20 N HN 0.567 nan 8.380 nan 0.000 0.471 21 L N 1.408 122.720 121.223 0.148 0.000 2.276 21 L HA 0.225 4.565 4.340 -0.000 0.000 0.194 21 L C 0.800 177.754 176.870 0.139 0.000 1.099 21 L CA 0.431 55.348 54.840 0.129 0.000 0.800 21 L CB -0.223 41.910 42.059 0.124 0.000 0.994 21 L HN 0.399 nan 8.230 nan 0.000 0.475 22 V N -3.099 116.915 119.914 0.167 0.000 3.188 22 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 22 V C -1.131 175.044 176.094 0.135 0.000 1.232 22 V CA -0.888 61.492 62.300 0.133 0.000 1.043 22 V CB 1.947 33.782 31.823 0.021 0.000 1.068 22 V HN 0.225 nan 8.190 nan 0.000 0.439 23 Q N 1.626 121.371 119.800 -0.091 0.000 2.314 23 Q HA 0.553 4.893 4.340 -0.000 0.000 0.259 23 Q C -0.989 174.817 176.000 -0.323 0.000 0.951 23 Q CA -0.729 54.800 55.803 -0.455 0.000 0.909 23 Q CB 1.412 29.560 28.738 -0.984 0.000 1.236 23 Q HN 0.764 nan 8.270 nan 0.000 0.444 24 I N 4.168 124.542 120.570 -0.328 0.000 2.371 24 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 24 I C 0.063 175.930 176.117 -0.417 0.000 1.028 24 I CA 0.038 61.184 61.300 -0.257 0.000 1.345 24 I CB 0.968 38.859 38.000 -0.181 0.000 1.407 24 I HN 0.636 nan 8.210 nan 0.000 0.501 25 K N 3.856 124.186 120.400 -0.117 0.000 2.400 25 K HA 0.510 4.830 4.320 -0.000 0.000 0.246 25 K C -0.967 175.800 176.600 0.278 0.000 0.995 25 K CA -0.509 55.745 56.287 -0.055 0.000 0.840 25 K CB 2.200 34.653 32.500 -0.077 0.000 1.293 25 K HN 0.554 nan 8.250 nan 0.000 0.445 26 S N 1.476 117.329 115.700 0.255 0.000 2.478 26 S HA 0.258 4.728 4.470 -0.000 0.000 0.312 26 S C 0.068 174.650 174.600 -0.030 0.000 1.094 26 S CA -0.722 57.469 58.200 -0.014 0.000 1.081 26 S CB 0.970 64.018 63.200 -0.253 0.000 1.007 26 S HN 0.688 nan 8.310 nan 0.000 0.475 27 N N 3.302 121.968 118.700 -0.058 0.000 2.573 27 N HA 0.016 4.756 4.740 -0.000 0.000 0.187 27 N C 1.036 176.501 175.510 -0.076 0.000 1.107 27 N CA 0.433 53.451 53.050 -0.054 0.000 0.918 27 N CB 0.074 38.537 38.487 -0.040 0.000 0.966 27 N HN 0.571 nan 8.380 nan 0.000 0.448 28 K N 0.844 121.174 120.400 -0.117 0.000 2.439 28 K HA -0.094 4.226 4.320 -0.000 0.000 0.197 28 K C 0.799 177.336 176.600 -0.105 0.000 1.041 28 K CA 0.533 56.749 56.287 -0.118 0.000 0.970 28 K CB -0.140 32.263 32.500 -0.162 0.000 0.773 28 K HN 0.398 nan 8.250 nan 0.000 0.479 29 D N 0.830 121.175 120.400 -0.093 0.000 2.357 29 D HA -0.176 4.464 4.640 -0.000 0.000 0.216 29 D C 1.163 177.423 176.300 -0.066 0.000 0.973 29 D CA 1.032 54.982 54.000 -0.083 0.000 0.912 29 D CB 0.030 40.801 40.800 -0.049 0.000 0.900 29 D HN -0.030 nan 8.370 nan 0.000 0.501 30 K N 0.044 120.409 120.400 -0.057 0.000 2.418 30 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 30 K C 1.206 177.781 176.600 -0.042 0.000 1.035 30 K CA 0.524 56.784 56.287 -0.044 0.000 1.003 30 K CB 0.219 32.696 32.500 -0.039 0.000 0.793 30 K HN 0.517 nan 8.250 nan 0.000 0.494 31 E N 0.288 120.457 120.200 -0.050 0.000 2.472 31 E HA 0.158 4.508 4.350 -0.000 0.000 0.196 31 E C 0.866 177.442 176.600 -0.040 0.000 1.033 31 E CA 0.030 56.405 56.400 -0.042 0.000 0.886 31 E CB 0.799 30.472 29.700 -0.044 0.000 0.944 31 E HN 0.184 nan 8.360 nan 0.000 0.492 32 G N 1.220 109.989 108.800 -0.052 0.000 2.356 32 G HA2 0.044 4.004 3.960 -0.000 0.000 0.300 32 G HA3 0.044 4.004 3.960 -0.000 0.000 0.300 32 G C -1.610 173.233 174.900 -0.094 0.000 1.331 32 G CA -1.096 43.973 45.100 -0.051 0.000 0.905 32 G HN -0.129 nan 8.290 nan 0.000 0.587 33 K N 0.553 120.892 120.400 -0.102 0.000 2.349 33 K HA 0.521 4.841 4.320 -0.000 0.000 0.288 33 K C 0.214 176.567 176.600 -0.412 0.000 1.058 33 K CA -0.398 55.731 56.287 -0.264 0.000 0.953 33 K CB 1.316 33.660 32.500 -0.261 0.000 0.997 33 K HN 0.452 nan 8.250 nan 0.000 0.477 34 V N 4.335 123.932 119.914 -0.528 0.000 2.539 34 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 34 V C -0.318 175.201 176.094 -0.958 0.000 1.045 34 V CA -0.695 61.251 62.300 -0.590 0.000 0.945 34 V CB 0.444 31.951 31.823 -0.527 0.000 0.993 34 V HN 0.463 nan 8.190 nan 0.000 0.464 35 F N 3.269 122.953 119.950 -0.444 0.000 2.482 35 F HA 0.617 5.144 4.527 0.000 0.000 0.331 35 F C -0.453 175.140 175.800 -0.345 0.000 1.115 35 F CA -0.637 57.191 58.000 -0.288 0.000 0.955 35 F CB 1.437 40.377 39.000 -0.101 0.000 1.136 35 F HN 0.331 nan 8.300 nan 0.000 0.452 36 Y N 1.243 121.685 120.300 0.236 0.000 2.360 36 Y HA 0.617 5.166 4.550 -0.000 0.000 0.337 36 Y C 0.248 176.278 175.900 0.217 0.000 1.039 36 Y CA -0.673 57.559 58.100 0.220 0.000 1.109 36 Y CB 2.029 40.589 38.460 0.166 0.000 1.201 36 Y HN 0.603 nan 8.280 nan 0.000 0.458 37 S N 3.162 119.093 115.700 0.385 0.000 2.651 37 S HA 0.901 5.370 4.470 -0.000 0.000 0.279 37 S C -1.121 173.682 174.600 0.339 0.000 1.148 37 S CA -0.936 57.430 58.200 0.277 0.000 0.837 37 S CB 1.805 65.086 63.200 0.136 0.000 1.138 37 S HN 0.669 nan 8.310 nan 0.000 0.478 38 I N -1.129 119.594 120.570 0.256 0.000 2.769 38 I HA 0.877 5.047 4.170 -0.000 0.000 0.298 38 I C -0.850 175.402 176.117 0.224 0.000 1.128 38 I CA -0.806 60.662 61.300 0.280 0.000 1.031 38 I CB 2.311 40.422 38.000 0.185 0.000 1.235 38 I HN 0.882 nan 8.210 nan 0.000 0.423 39 T N 0.671 115.400 114.554 0.291 0.000 2.883 39 T HA 0.975 5.325 4.350 -0.000 0.000 0.296 39 T C -0.089 174.770 174.700 0.265 0.000 1.117 39 T CA -0.477 61.762 62.100 0.231 0.000 1.006 39 T CB 1.598 70.608 68.868 0.237 0.000 1.191 39 T HN 1.933 nan 8.240 nan 0.000 0.508 40 G N 0.866 109.793 108.800 0.212 0.000 2.355 40 G HA2 0.335 4.295 3.960 -0.000 0.000 0.619 40 G HA3 0.335 4.295 3.960 -0.000 0.000 0.619 40 G C -1.712 173.304 174.900 0.192 0.000 1.337 40 G CA -1.040 44.198 45.100 0.230 0.000 0.993 40 G HN 0.960 nan 8.290 nan 0.000 0.599 41 Q N 0.013 119.934 119.800 0.202 0.000 2.313 41 Q HA 0.516 4.856 4.340 -0.000 0.000 0.266 41 Q C 1.200 177.401 176.000 0.336 0.000 0.989 41 Q CA 0.829 56.764 55.803 0.220 0.000 0.890 41 Q CB 1.235 30.088 28.738 0.193 0.000 1.200 41 Q HN 2.504 nan 8.270 nan 0.000 0.396 42 G N 0.624 109.606 108.800 0.304 0.000 2.195 42 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.224 42 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.224 42 G C 0.395 175.445 174.900 0.251 0.000 0.990 42 G CA 0.260 45.556 45.100 0.326 0.000 0.639 42 G HN 0.904 nan 8.290 nan 0.000 0.514 43 A N 0.516 123.462 122.820 0.210 0.000 1.962 43 A HA 0.582 4.902 4.320 -0.000 0.000 0.202 43 A C 1.620 179.273 177.584 0.115 0.000 2.303 43 A CA 1.480 53.622 52.037 0.175 0.000 1.341 43 A CB -0.261 18.851 19.000 0.186 0.000 1.044 43 A HN 0.591 nan 8.150 nan 0.000 0.583 44 D N 0.159 120.624 120.400 0.109 0.000 2.367 44 D HA 0.088 4.728 4.640 -0.000 0.000 0.207 44 D C 0.657 176.997 176.300 0.067 0.000 1.034 44 D CA 1.305 55.349 54.000 0.074 0.000 0.861 44 D CB -0.301 40.533 40.800 0.056 0.000 0.943 44 D HN 0.449 nan 8.370 nan 0.000 0.515 45 T N -3.370 111.235 114.554 0.086 0.000 2.916 45 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 45 T C -3.081 171.672 174.700 0.087 0.000 1.055 45 T CA -2.311 59.834 62.100 0.074 0.000 1.009 45 T CB 1.984 70.894 68.868 0.070 0.000 1.118 45 T HN -0.337 nan 8.240 nan 0.000 0.497 46 P HA 0.184 nan 4.420 nan 0.000 0.264 46 P C -2.427 174.936 177.300 0.105 0.000 1.183 46 P CA -0.797 62.345 63.100 0.070 0.000 0.763 46 P CB -0.354 31.375 31.700 0.048 0.000 0.807 47 P HA 0.017 nan 4.420 nan 0.000 0.281 47 P C -0.388 176.950 177.300 0.064 0.000 1.286 47 P CA -0.126 63.024 63.100 0.082 0.000 0.772 47 P CB 0.340 32.093 31.700 0.088 0.000 0.862 48 V N 1.122 121.058 119.914 0.037 0.000 2.521 48 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 48 V C 1.196 177.288 176.094 -0.004 0.000 1.034 48 V CA 0.600 62.919 62.300 0.033 0.000 1.045 48 V CB -0.267 31.574 31.823 0.029 0.000 0.974 48 V HN 0.933 nan 8.190 nan 0.000 0.480 49 G N 2.759 111.559 108.800 -0.001 0.000 2.132 49 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 49 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 49 G C 0.289 175.097 174.900 -0.153 0.000 0.989 49 G CA 0.115 45.191 45.100 -0.039 0.000 0.676 49 G HN 1.247 nan 8.290 nan 0.000 0.522 50 V N -0.904 118.859 119.914 -0.253 0.000 2.515 50 V HA 0.170 4.290 4.120 -0.000 0.000 0.250 50 V C 1.140 176.648 176.094 -0.976 0.000 1.058 50 V CA 1.710 63.646 62.300 -0.607 0.000 1.064 50 V CB -0.447 30.952 31.823 -0.707 0.000 0.675 50 V HN 0.359 nan 8.190 nan 0.000 0.461 51 F N -0.130 119.747 119.950 -0.122 0.000 2.495 51 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 51 F C -0.101 175.691 175.800 -0.013 0.000 1.103 51 F CA -1.332 56.622 58.000 -0.077 0.000 0.949 51 F CB 1.417 40.355 39.000 -0.103 0.000 1.142 51 F HN -0.083 nan 8.300 nan 0.000 0.457 52 I N 1.052 121.730 120.570 0.179 0.000 2.934 52 I HA 0.771 4.941 4.170 -0.000 0.000 0.306 52 I C -1.581 174.638 176.117 0.170 0.000 1.110 52 I CA -1.069 60.318 61.300 0.145 0.000 1.019 52 I CB 2.773 40.829 38.000 0.094 0.000 1.227 52 I HN 0.640 nan 8.210 nan 0.000 0.434 53 I N 2.001 122.671 120.570 0.167 0.000 2.582 53 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 53 I C -0.547 175.687 176.117 0.196 0.000 1.066 53 I CA -0.385 61.025 61.300 0.184 0.000 1.053 53 I CB 2.092 40.203 38.000 0.186 0.000 1.241 53 I HN 0.758 nan 8.210 nan 0.000 0.421 54 E N 6.906 127.238 120.200 0.220 0.000 2.129 54 E HA 0.111 4.461 4.350 -0.000 0.000 0.283 54 E C 0.900 177.650 176.600 0.250 0.000 1.080 54 E CA -0.053 56.484 56.400 0.229 0.000 0.867 54 E CB 0.891 30.759 29.700 0.280 0.000 1.056 54 E HN 0.616 nan 8.360 nan 0.000 0.404 55 R N 3.083 123.737 120.500 0.257 0.000 2.159 55 R HA -0.274 4.066 4.340 -0.000 0.000 0.249 55 R C 1.145 177.664 176.300 0.365 0.000 1.136 55 R CA 2.445 58.740 56.100 0.325 0.000 0.951 55 R CB 0.146 30.623 30.300 0.296 0.000 0.876 55 R HN 0.504 nan 8.270 nan 0.000 0.440 56 E N -1.875 118.492 120.200 0.278 0.000 2.299 56 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 56 E C 1.517 178.206 176.600 0.147 0.000 0.998 56 E CA 1.439 57.949 56.400 0.184 0.000 0.851 56 E CB 0.492 30.292 29.700 0.167 0.000 0.795 56 E HN 0.557 nan 8.360 nan 0.000 0.492 57 T N -4.990 109.650 114.554 0.143 0.000 2.959 57 T HA 0.319 4.669 4.350 -0.000 0.000 0.254 57 T C 1.607 176.109 174.700 -0.330 0.000 1.003 57 T CA 0.188 62.267 62.100 -0.035 0.000 0.950 57 T CB 0.775 69.695 68.868 0.087 0.000 1.090 57 T HN 0.168 nan 8.240 nan 0.000 0.503 58 G N 1.059 109.726 108.800 -0.221 0.000 2.148 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 58 G C -0.099 174.623 174.900 -0.296 0.000 0.981 58 G CA -0.240 44.556 45.100 -0.506 0.000 0.670 58 G HN 0.642 nan 8.290 nan 0.000 0.528 59 W N -0.346 120.916 121.300 -0.064 0.000 2.469 59 W HA 0.531 5.191 4.660 -0.000 0.000 0.321 59 W C 0.597 177.121 176.519 0.009 0.000 1.415 59 W CA -0.849 56.481 57.345 -0.025 0.000 1.308 59 W CB 0.480 29.941 29.460 0.001 0.000 1.368 59 W HN 0.219 nan 8.180 nan 0.000 0.546 60 L N 5.905 127.292 121.223 0.273 0.000 2.264 60 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 60 L C -0.654 176.348 176.870 0.221 0.000 1.044 60 L CA -0.708 54.248 54.840 0.193 0.000 0.807 60 L CB 0.295 42.412 42.059 0.097 0.000 1.192 60 L HN 0.313 nan 8.230 nan 0.000 0.425 61 K N 4.091 124.620 120.400 0.215 0.000 2.371 61 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 61 K C -1.441 175.277 176.600 0.196 0.000 0.934 61 K CA -0.905 55.489 56.287 0.178 0.000 0.798 61 K CB 2.725 35.299 32.500 0.123 0.000 1.204 61 K HN 0.371 nan 8.250 nan 0.000 0.427 62 V N 2.168 122.179 119.914 0.162 0.000 2.481 62 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 62 V C 0.728 176.828 176.094 0.011 0.000 1.042 62 V CA 0.016 62.300 62.300 -0.027 0.000 0.928 62 V CB 1.481 33.310 31.823 0.010 0.000 0.986 62 V HN 1.016 nan 8.190 nan 0.000 0.462 63 T N 2.077 116.506 114.554 -0.207 0.000 3.069 63 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 63 T C 0.127 174.519 174.700 -0.513 0.000 1.053 63 T CA 0.446 62.447 62.100 -0.165 0.000 0.964 63 T CB -0.330 68.452 68.868 -0.144 0.000 1.005 63 T HN 0.909 nan 8.240 nan 0.000 0.532 64 E N -0.398 119.252 120.200 -0.915 0.000 2.409 64 E HA 0.491 4.840 4.350 -0.000 0.000 0.280 64 E C -3.434 172.564 176.600 -1.002 0.000 1.079 64 E CA -2.365 53.289 56.400 -1.244 0.000 0.840 64 E CB 0.189 29.536 29.700 -0.588 0.000 1.309 64 E HN -0.055 nan 8.360 nan 0.000 0.447 65 P HA 0.179 nan 4.420 nan 0.000 0.272 65 P C -0.715 176.502 177.300 -0.138 0.000 1.223 65 P CA -0.118 62.868 63.100 -0.190 0.000 0.784 65 P CB 0.429 32.106 31.700 -0.038 0.000 0.923 66 L N 1.123 122.334 121.223 -0.020 0.000 2.332 66 L HA 0.656 4.996 4.340 -0.000 0.000 0.269 66 L C 0.246 177.152 176.870 0.060 0.000 1.016 66 L CA -0.581 54.283 54.840 0.040 0.000 0.809 66 L CB 1.114 43.250 42.059 0.128 0.000 1.280 66 L HN 0.262 nan 8.230 nan 0.000 0.447 67 D N -0.335 120.112 120.400 0.078 0.000 2.896 67 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 67 D C 0.046 176.383 176.300 0.061 0.000 1.188 67 D CA -0.523 53.510 54.000 0.054 0.000 0.879 67 D CB 2.583 43.403 40.800 0.033 0.000 1.553 67 D HN 0.489 nan 8.370 nan 0.000 0.515 68 R N 2.124 122.653 120.500 0.048 0.000 2.100 68 R HA -0.001 4.339 4.340 -0.000 0.000 0.220 68 R C 0.479 176.787 176.300 0.014 0.000 1.091 68 R CA 0.982 57.107 56.100 0.041 0.000 0.986 68 R CB 0.348 30.671 30.300 0.039 0.000 0.888 68 R HN 0.234 nan 8.270 nan 0.000 0.444 69 E N -0.085 120.122 120.200 0.012 0.000 2.463 69 E HA 0.050 4.399 4.350 -0.000 0.000 0.191 69 E C 1.120 177.717 176.600 -0.004 0.000 1.083 69 E CA 0.092 56.492 56.400 0.001 0.000 0.872 69 E CB 0.312 30.014 29.700 0.003 0.000 0.966 69 E HN 0.169 nan 8.360 nan 0.000 0.491 70 R N -0.221 120.278 120.500 -0.001 0.000 2.040 70 R HA 0.354 4.694 4.340 -0.000 0.000 0.209 70 R C 0.169 176.446 176.300 -0.038 0.000 1.281 70 R CA 0.512 56.608 56.100 -0.007 0.000 1.064 70 R CB 0.604 30.912 30.300 0.014 0.000 0.950 70 R HN 0.092 nan 8.270 nan 0.000 0.462 71 I N 0.264 120.800 120.570 -0.057 0.000 2.468 71 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 71 I C 0.338 176.359 176.117 -0.161 0.000 1.039 71 I CA -0.362 60.822 61.300 -0.192 0.000 1.074 71 I CB 2.042 39.784 38.000 -0.431 0.000 1.228 71 I HN 0.163 nan 8.210 nan 0.000 0.436 72 A N 3.763 126.500 122.820 -0.138 0.000 2.132 72 A HA 0.262 4.582 4.320 -0.000 0.000 0.213 72 A C 0.831 178.377 177.584 -0.063 0.000 1.154 72 A CA 0.827 52.828 52.037 -0.059 0.000 0.753 72 A CB 0.215 19.194 19.000 -0.036 0.000 0.826 72 A HN 0.651 nan 8.150 nan 0.000 0.469 73 T N -0.944 113.495 114.554 -0.192 0.000 3.105 73 T HA 0.549 4.899 4.350 -0.000 0.000 0.321 73 T C -1.902 172.650 174.700 -0.246 0.000 1.135 73 T CA -0.253 61.772 62.100 -0.125 0.000 1.053 73 T CB 0.929 69.752 68.868 -0.076 0.000 1.133 73 T HN 0.139 nan 8.240 nan 0.000 0.463 74 Y N 0.979 121.262 120.300 -0.027 0.000 2.409 74 Y HA 0.565 5.115 4.550 -0.000 0.000 0.343 74 Y C 0.594 176.429 175.900 -0.109 0.000 0.973 74 Y CA -0.895 57.183 58.100 -0.038 0.000 1.064 74 Y CB 2.048 40.490 38.460 -0.030 0.000 1.207 74 Y HN 0.430 nan 8.280 nan 0.000 0.452 75 T N 5.062 119.662 114.554 0.077 0.000 2.772 75 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 75 T C -0.336 174.371 174.700 0.012 0.000 0.994 75 T CA -0.593 61.494 62.100 -0.022 0.000 0.951 75 T CB 0.270 69.130 68.868 -0.013 0.000 0.933 75 T HN 0.372 nan 8.240 nan 0.000 0.447 76 L N 2.098 123.252 121.223 -0.114 0.000 2.271 76 L HA 0.760 5.100 4.340 -0.000 0.000 0.265 76 L C -1.093 175.646 176.870 -0.217 0.000 1.013 76 L CA -1.237 53.589 54.840 -0.022 0.000 0.820 76 L CB 1.557 43.575 42.059 -0.068 0.000 1.352 76 L HN 0.499 nan 8.230 nan 0.000 0.443 77 F N -0.497 119.433 119.950 -0.033 0.000 2.556 77 F HA 0.375 4.902 4.527 -0.000 0.000 0.314 77 F C 0.258 176.007 175.800 -0.085 0.000 1.106 77 F CA -0.584 57.351 58.000 -0.109 0.000 0.911 77 F CB 2.315 41.270 39.000 -0.075 0.000 1.190 77 F HN 0.363 nan 8.300 nan 0.000 0.448 78 S N 2.070 117.693 115.700 -0.129 0.000 2.646 78 S HA 0.632 5.102 4.470 -0.000 0.000 0.276 78 S C -1.064 173.545 174.600 0.015 0.000 1.222 78 S CA -0.598 57.566 58.200 -0.060 0.000 1.014 78 S CB 1.223 64.198 63.200 -0.376 0.000 0.991 78 S HN 0.674 nan 8.310 nan 0.000 0.533 79 H N -0.197 119.129 119.070 0.427 0.000 2.856 79 H HA 0.615 5.171 4.556 -0.000 0.000 0.355 79 H C -1.039 174.560 175.328 0.453 0.000 1.079 79 H CA -0.727 55.596 56.048 0.458 0.000 1.240 79 H CB 2.012 31.929 29.762 0.259 0.000 1.701 79 H HN 0.925 nan 8.280 nan 0.000 0.527 80 A N 3.172 126.209 122.820 0.363 0.000 2.319 80 A HA 0.588 4.908 4.320 -0.000 0.000 0.310 80 A C -0.142 177.416 177.584 -0.043 0.000 1.152 80 A CA -0.637 51.386 52.037 -0.024 0.000 0.783 80 A CB 0.713 19.514 19.000 -0.332 0.000 1.184 80 A HN 0.410 nan 8.150 nan 0.000 0.474 81 V N 0.713 120.609 119.914 -0.030 0.000 3.019 81 V HA 0.927 5.047 4.120 -0.000 0.000 0.317 81 V C 0.351 176.491 176.094 0.077 0.000 1.094 81 V CA -0.237 62.080 62.300 0.028 0.000 1.000 81 V CB 1.347 33.210 31.823 0.067 0.000 1.060 81 V HN 1.168 nan 8.190 nan 0.000 0.443 82 S N 0.661 116.411 115.700 0.084 0.000 2.738 82 S HA 0.373 4.843 4.470 -0.000 0.000 0.284 82 S C 1.136 175.862 174.600 0.211 0.000 1.146 82 S CA 0.117 58.407 58.200 0.150 0.000 0.997 82 S CB 1.072 64.306 63.200 0.056 0.000 1.081 82 S HN 0.921 nan 8.310 nan 0.000 0.553 83 S N 1.701 117.550 115.700 0.248 0.000 2.387 83 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 83 S C 1.463 176.037 174.600 -0.044 0.000 1.035 83 S CA 1.403 59.640 58.200 0.062 0.000 1.014 83 S CB -0.771 62.496 63.200 0.112 0.000 0.836 83 S HN 0.724 nan 8.310 nan 0.000 0.466 84 N N 0.825 119.527 118.700 0.003 0.000 2.609 84 N HA 0.028 4.768 4.740 -0.000 0.000 0.190 84 N C 1.425 176.920 175.510 -0.024 0.000 1.157 84 N CA 0.914 53.955 53.050 -0.014 0.000 0.918 84 N CB -0.273 38.214 38.487 -0.001 0.000 0.978 84 N HN 0.592 nan 8.380 nan 0.000 0.448 85 G N 0.332 109.116 108.800 -0.027 0.000 2.176 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 85 G C -0.054 174.847 174.900 0.002 0.000 0.979 85 G CA -0.241 44.846 45.100 -0.023 0.000 0.641 85 G HN 0.330 nan 8.290 nan 0.000 0.530 86 N N 1.333 120.037 118.700 0.007 0.000 2.497 86 N HA 0.494 5.234 4.740 -0.000 0.000 0.271 86 N C 0.603 176.119 175.510 0.011 0.000 1.142 86 N CA 0.620 53.674 53.050 0.007 0.000 0.965 86 N CB 1.280 39.766 38.487 -0.000 0.000 1.077 86 N HN 0.729 nan 8.380 nan 0.000 0.462 87 A N 1.558 124.390 122.820 0.019 0.000 2.522 87 A HA 0.127 4.447 4.320 -0.000 0.000 0.256 87 A C 1.430 178.998 177.584 -0.027 0.000 1.086 87 A CA -0.416 51.633 52.037 0.021 0.000 0.763 87 A CB -0.096 18.936 19.000 0.054 0.000 1.024 87 A HN 0.621 nan 8.150 nan 0.000 0.502 88 V N -0.717 119.151 119.914 -0.076 0.000 3.590 88 V HA 0.257 4.377 4.120 -0.000 0.000 0.265 88 V C 0.362 176.336 176.094 -0.199 0.000 1.239 88 V CA 0.567 62.788 62.300 -0.132 0.000 1.117 88 V CB -0.657 31.070 31.823 -0.161 0.000 0.818 88 V HN 0.705 nan 8.190 nan 0.000 0.451 89 E N 0.279 120.358 120.200 -0.203 0.000 2.416 89 E HA 0.419 4.769 4.350 -0.000 0.000 0.273 89 E C -1.542 175.073 176.600 0.024 0.000 0.935 89 E CA -0.699 55.557 56.400 -0.240 0.000 0.784 89 E CB 1.780 31.011 29.700 -0.782 0.000 1.301 89 E HN 0.251 nan 8.360 nan 0.000 0.454 90 D N 2.650 123.125 120.400 0.124 0.000 2.308 90 D HA 0.216 4.856 4.640 -0.000 0.000 0.251 90 D C -2.153 174.385 176.300 0.397 0.000 1.127 90 D CA -1.284 52.848 54.000 0.219 0.000 0.876 90 D CB 0.704 41.612 40.800 0.180 0.000 1.176 90 D HN -0.047 nan 8.370 nan 0.000 0.446 91 P HA -0.026 nan 4.420 nan 0.000 0.264 91 P C -0.198 177.199 177.300 0.162 0.000 1.183 91 P CA -0.247 62.918 63.100 0.108 0.000 0.763 91 P CB 0.430 32.005 31.700 -0.208 0.000 0.807 92 M N 2.557 122.072 119.600 -0.142 0.000 2.180 92 M HA 0.221 4.701 4.480 -0.000 0.000 0.350 92 M C 0.012 176.007 176.300 -0.508 0.000 1.125 92 M CA -0.752 54.304 55.300 -0.407 0.000 1.031 92 M CB 0.481 32.418 32.600 -1.105 0.000 1.623 92 M HN 0.267 nan 8.290 nan 0.000 0.451 93 E N 5.592 125.440 120.200 -0.586 0.000 2.290 93 E HA 0.335 4.685 4.350 -0.000 0.000 0.277 93 E C -1.119 175.108 176.600 -0.622 0.000 1.035 93 E CA -0.249 55.523 56.400 -1.047 0.000 0.873 93 E CB 0.373 29.506 29.700 -0.945 0.000 1.029 93 E HN 0.767 nan 8.360 nan 0.000 0.419 94 I N 3.520 123.748 120.570 -0.570 0.000 2.464 94 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 94 I C -0.556 175.386 176.117 -0.291 0.000 1.040 94 I CA -0.891 60.182 61.300 -0.378 0.000 1.153 94 I CB 0.927 38.719 38.000 -0.347 0.000 1.274 94 I HN 0.438 nan 8.210 nan 0.000 0.469 95 L N 6.728 127.814 121.223 -0.228 0.000 2.534 95 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 95 L C -0.595 176.190 176.870 -0.142 0.000 1.178 95 L CA 0.174 54.919 54.840 -0.158 0.000 0.907 95 L CB 0.685 42.672 42.059 -0.120 0.000 1.164 95 L HN 0.670 nan 8.230 nan 0.000 0.482 96 I N 4.352 124.848 120.570 -0.123 0.000 2.354 96 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 96 I C 0.078 176.213 176.117 0.030 0.000 1.007 96 I CA -0.163 61.072 61.300 -0.108 0.000 1.167 96 I CB 1.688 39.501 38.000 -0.311 0.000 1.320 96 I HN 0.482 nan 8.210 nan 0.000 0.458 97 T N 5.814 120.384 114.554 0.026 0.000 2.771 97 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 97 T C 0.080 174.839 174.700 0.099 0.000 0.954 97 T CA -0.441 61.690 62.100 0.053 0.000 1.045 97 T CB 1.251 70.130 68.868 0.017 0.000 0.917 97 T HN 0.149 nan 8.240 nan 0.000 0.484 98 V N 5.002 124.992 119.914 0.127 0.000 2.432 98 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 98 V C 0.951 177.094 176.094 0.082 0.000 1.043 98 V CA -0.696 61.688 62.300 0.140 0.000 0.925 98 V CB 0.795 32.732 31.823 0.190 0.000 0.985 98 V HN 1.111 nan 8.190 nan 0.000 0.466 99 T N 0.526 115.124 114.554 0.074 0.000 2.870 99 T HA 0.393 4.743 4.350 -0.000 0.000 0.277 99 T C -0.232 174.496 174.700 0.046 0.000 1.000 99 T CA -0.887 61.243 62.100 0.050 0.000 0.982 99 T CB 1.078 69.971 68.868 0.041 0.000 1.249 99 T HN 0.467 nan 8.240 nan 0.000 0.589 100 D N 1.865 122.285 120.400 0.034 0.000 2.586 100 D HA 0.444 5.084 4.640 -0.000 0.000 0.234 100 D C 0.347 176.667 176.300 0.033 0.000 1.132 100 D CA 1.533 55.551 54.000 0.029 0.000 0.860 100 D CB 0.136 40.949 40.800 0.021 0.000 1.159 100 D HN 0.944 nan 8.370 nan 0.000 0.490 101 Q N 0.000 119.819 119.800 0.032 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