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 3ohy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 R N -0.656 119.950 120.500 0.176 0.000 2.795 2 R HA 0.739 5.079 4.340 -0.000 0.000 0.268 2 R C -1.148 175.210 176.300 0.096 0.000 1.041 2 R CA -1.036 55.110 56.100 0.077 0.000 0.927 2 R CB 2.733 33.001 30.300 -0.054 0.000 1.235 2 R HN 0.570 nan 8.270 nan 0.000 0.463 3 R N 0.969 121.392 120.500 -0.128 0.000 2.407 3 R HA 0.424 4.764 4.340 -0.000 0.000 0.303 3 R C -1.494 174.663 176.300 -0.240 0.000 0.981 3 R CA -0.292 55.779 56.100 -0.048 0.000 0.905 3 R CB 0.849 31.132 30.300 -0.029 0.000 1.099 3 R HN 0.538 nan 8.270 nan 0.000 0.459 4 Y N 1.537 121.805 120.300 -0.053 0.000 2.361 4 Y HA 0.190 4.739 4.550 -0.000 0.000 0.328 4 Y C -0.557 175.235 175.900 -0.180 0.000 1.044 4 Y CA -0.841 57.208 58.100 -0.086 0.000 1.085 4 Y CB 2.262 40.667 38.460 -0.091 0.000 1.194 4 Y HN 0.511 nan 8.280 nan 0.000 0.438 5 E N 3.249 123.418 120.200 -0.052 0.000 1.892 5 E HA 0.231 4.581 4.350 -0.000 0.000 0.271 5 E C -0.408 175.988 176.600 -0.340 0.000 1.146 5 E CA -0.405 55.799 56.400 -0.326 0.000 1.096 5 E CB 0.471 30.200 29.700 0.049 0.000 1.155 5 E HN 0.330 nan 8.360 nan 0.000 0.458 6 V N 2.938 122.635 119.914 -0.361 0.000 3.061 6 V HA -0.115 4.005 4.120 -0.000 0.000 0.306 6 V C 0.604 176.577 176.094 -0.202 0.000 1.118 6 V CA 0.341 62.495 62.300 -0.243 0.000 1.231 6 V CB 0.175 31.840 31.823 -0.264 0.000 0.956 6 V HN 0.653 nan 8.190 nan 0.000 0.499 7 N N 2.809 121.477 118.700 -0.054 0.000 2.277 7 N HA 0.700 5.440 4.740 -0.000 0.000 0.286 7 N C -1.273 174.255 175.510 0.029 0.000 1.140 7 N CA -0.509 52.585 53.050 0.073 0.000 0.799 7 N CB 2.821 41.402 38.487 0.156 0.000 1.596 7 N HN 0.488 nan 8.380 nan 0.000 0.473 8 I N 0.802 121.402 120.570 0.050 0.000 2.743 8 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 8 I C -1.124 174.925 176.117 -0.113 0.000 1.343 8 I CA -0.876 60.410 61.300 -0.024 0.000 1.038 8 I CB 2.647 40.642 38.000 -0.009 0.000 1.311 8 I HN 0.048 nan 8.210 nan 0.000 0.426 9 V N 6.055 125.856 119.914 -0.189 0.000 2.447 9 V HA 0.443 4.563 4.120 -0.000 0.000 0.292 9 V C -0.437 175.560 176.094 -0.162 0.000 1.021 9 V CA -0.428 61.658 62.300 -0.356 0.000 0.850 9 V CB 1.529 33.014 31.823 -0.564 0.000 1.005 9 V HN 0.369 nan 8.190 nan 0.000 0.426 10 L N 2.780 123.967 121.223 -0.061 0.000 2.358 10 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 10 L C 0.692 177.573 176.870 0.019 0.000 1.032 10 L CA -0.569 54.270 54.840 -0.001 0.000 0.805 10 L CB 0.639 42.715 42.059 0.029 0.000 1.253 10 L HN 0.527 nan 8.230 nan 0.000 0.452 11 N N 2.740 121.440 118.700 -0.001 0.000 2.315 11 N HA -0.051 4.689 4.740 -0.000 0.000 0.270 11 N C -1.779 173.750 175.510 0.032 0.000 1.329 11 N CA -0.783 52.270 53.050 0.006 0.000 0.860 11 N CB 0.776 39.257 38.487 -0.011 0.000 1.095 11 N HN 0.351 nan 8.380 nan 0.000 0.487 12 P HA -0.139 nan 4.420 nan 0.000 0.210 12 P C -0.102 177.237 177.300 0.065 0.000 1.189 12 P CA 1.142 64.317 63.100 0.125 0.000 0.920 12 P CB 0.006 31.773 31.700 0.112 0.000 0.782 13 N N 0.941 119.666 118.700 0.041 0.000 2.874 13 N HA 0.073 4.813 4.740 -0.000 0.000 0.316 13 N C 0.211 175.716 175.510 -0.007 0.000 1.205 13 N CA 0.697 53.759 53.050 0.020 0.000 1.180 13 N CB -1.030 37.468 38.487 0.019 0.000 1.450 13 N HN 0.283 nan 8.380 nan 0.000 0.528 14 L N -0.106 121.098 121.223 -0.032 0.000 2.235 14 L HA 0.489 4.829 4.340 -0.000 0.000 0.260 14 L C -0.016 176.814 176.870 -0.067 0.000 1.025 14 L CA -1.216 53.585 54.840 -0.065 0.000 0.836 14 L CB 1.388 43.374 42.059 -0.121 0.000 1.395 14 L HN 0.179 nan 8.230 nan 0.000 0.443 15 D N -1.868 118.489 120.400 -0.072 0.000 2.299 15 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 15 D C 0.034 176.281 176.300 -0.089 0.000 0.982 15 D CA -0.734 53.229 54.000 -0.060 0.000 0.924 15 D CB 0.676 41.453 40.800 -0.037 0.000 1.238 15 D HN 0.390 nan 8.370 nan 0.000 0.484 16 Q N 0.367 120.128 119.800 -0.066 0.000 2.594 16 Q HA -0.029 4.311 4.340 -0.000 0.000 0.219 16 Q C 0.124 176.094 176.000 -0.050 0.000 0.980 16 Q CA 0.612 56.376 55.803 -0.064 0.000 0.962 16 Q CB -0.329 28.395 28.738 -0.023 0.000 0.987 16 Q HN 0.392 nan 8.270 nan 0.000 0.553 17 S N 0.525 116.195 115.700 -0.049 0.000 2.655 17 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 17 S C 1.779 176.354 174.600 -0.041 0.000 1.044 17 S CA 0.169 58.347 58.200 -0.035 0.000 0.910 17 S CB 0.150 63.335 63.200 -0.025 0.000 0.833 17 S HN 0.351 nan 8.310 nan 0.000 0.581 18 Q N 1.399 121.170 119.800 -0.049 0.000 2.050 18 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 18 Q C 2.217 178.176 176.000 -0.068 0.000 0.980 18 Q CA 1.208 56.981 55.803 -0.050 0.000 0.840 18 Q CB -0.441 28.267 28.738 -0.050 0.000 0.898 18 Q HN 0.380 nan 8.270 nan 0.000 0.424 19 L N 0.530 121.686 121.223 -0.111 0.000 2.051 19 L HA -0.295 4.045 4.340 -0.000 0.000 0.214 19 L C 2.246 179.059 176.870 -0.096 0.000 1.076 19 L CA 1.649 56.389 54.840 -0.167 0.000 0.758 19 L CB -0.342 41.529 42.059 -0.312 0.000 0.890 19 L HN 0.261 nan 8.230 nan 0.000 0.433 20 A N -0.796 121.985 122.820 -0.064 0.000 1.968 20 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 20 A C 2.008 179.586 177.584 -0.010 0.000 1.169 20 A CA 1.161 53.185 52.037 -0.022 0.000 0.638 20 A CB -0.505 18.485 19.000 -0.015 0.000 0.812 20 A HN 0.393 nan 8.150 nan 0.000 0.446 21 L N 0.414 121.625 121.223 -0.020 0.000 1.970 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 21 L C 2.538 179.403 176.870 -0.008 0.000 1.071 21 L CA 1.951 56.783 54.840 -0.014 0.000 0.751 21 L CB -1.598 40.450 42.059 -0.020 0.000 0.889 21 L HN 0.418 nan 8.230 nan 0.000 0.432 22 E N -0.042 120.150 120.200 -0.014 0.000 2.097 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 22 E C 2.125 178.736 176.600 0.018 0.000 1.000 22 E CA 0.989 57.386 56.400 -0.005 0.000 0.804 22 E CB -0.224 29.469 29.700 -0.012 0.000 0.740 22 E HN 0.485 nan 8.360 nan 0.000 0.454 23 K N 0.699 121.120 120.400 0.035 0.000 2.059 23 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 23 K C 2.207 178.850 176.600 0.071 0.000 1.050 23 K CA 1.542 57.878 56.287 0.082 0.000 0.927 23 K CB -0.304 32.244 32.500 0.079 0.000 0.714 23 K HN 0.259 nan 8.250 nan 0.000 0.447 24 E N 0.900 121.123 120.200 0.038 0.000 2.035 24 E HA -0.253 4.097 4.350 -0.000 0.000 0.204 24 E C 2.020 178.629 176.600 0.016 0.000 1.025 24 E CA 1.748 58.163 56.400 0.025 0.000 0.835 24 E CB -0.033 29.673 29.700 0.009 0.000 0.764 24 E HN 0.101 nan 8.360 nan 0.000 0.457 25 I N 1.351 121.922 120.570 0.001 0.000 2.087 25 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 25 I C 2.706 178.808 176.117 -0.025 0.000 1.054 25 I CA 1.492 62.782 61.300 -0.017 0.000 1.311 25 I CB -1.373 36.614 38.000 -0.021 0.000 1.024 25 I HN 0.356 nan 8.210 nan 0.000 0.402 26 I N 0.463 121.022 120.570 -0.019 0.000 2.113 26 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 26 I C 2.773 178.863 176.117 -0.044 0.000 1.064 26 I CA 1.529 62.795 61.300 -0.057 0.000 1.320 26 I CB -0.721 37.241 38.000 -0.063 0.000 1.028 26 I HN 0.359 nan 8.210 nan 0.000 0.406 27 Q N 0.744 120.570 119.800 0.043 0.000 2.112 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 27 Q C 2.344 178.356 176.000 0.020 0.000 0.987 27 Q CA 1.792 57.647 55.803 0.087 0.000 0.858 27 Q CB -0.476 28.330 28.738 0.114 0.000 0.905 27 Q HN 0.562 nan 8.270 nan 0.000 0.420 28 R N 0.356 120.851 120.500 -0.008 0.000 2.081 28 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 28 R C 2.370 178.623 176.300 -0.079 0.000 1.131 28 R CA 1.206 57.282 56.100 -0.040 0.000 0.960 28 R CB -0.477 29.795 30.300 -0.046 0.000 0.856 28 R HN 0.277 nan 8.270 nan 0.000 0.436 29 A N 1.757 124.525 122.820 -0.087 0.000 1.829 29 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 29 A C 2.214 179.741 177.584 -0.094 0.000 1.207 29 A CA 1.924 53.889 52.037 -0.122 0.000 0.622 29 A CB -1.051 17.901 19.000 -0.081 0.000 0.846 29 A HN 0.337 nan 8.150 nan 0.000 0.447 30 L N -1.731 119.457 121.223 -0.059 0.000 2.197 30 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 30 L C 2.288 179.149 176.870 -0.015 0.000 1.095 30 L CA 2.364 57.184 54.840 -0.033 0.000 0.764 30 L CB -0.890 41.117 42.059 -0.088 0.000 0.897 30 L HN 0.550 nan 8.230 nan 0.000 0.436 31 E N 1.165 121.347 120.200 -0.030 0.000 2.028 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 31 E C 1.989 178.558 176.600 -0.052 0.000 0.988 31 E CA 1.637 58.023 56.400 -0.025 0.000 0.799 31 E CB -0.051 29.637 29.700 -0.021 0.000 0.755 31 E HN 0.643 nan 8.360 nan 0.000 0.447 32 N N -0.842 117.785 118.700 -0.122 0.000 2.104 32 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 32 N C 1.229 176.634 175.510 -0.176 0.000 1.024 32 N CA 1.202 54.130 53.050 -0.203 0.000 0.853 32 N CB -0.104 38.164 38.487 -0.364 0.000 1.008 32 N HN 0.236 nan 8.380 nan 0.000 0.424 33 Y N -0.128 120.140 120.300 -0.054 0.000 2.490 33 Y HA 0.170 4.720 4.550 -0.000 0.000 0.281 33 Y C 1.175 177.036 175.900 -0.065 0.000 1.174 33 Y CA -0.312 57.750 58.100 -0.064 0.000 1.295 33 Y CB 0.476 38.884 38.460 -0.086 0.000 1.062 33 Y HN 0.071 nan 8.280 nan 0.000 0.522 34 G N 1.025 109.866 108.800 0.069 0.000 2.370 34 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.268 34 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.268 34 G C -0.360 174.548 174.900 0.014 0.000 1.122 34 G CA -0.051 45.069 45.100 0.032 0.000 0.963 34 G HN 0.502 nan 8.290 nan 0.000 0.500 35 A N 1.021 123.846 122.820 0.007 0.000 2.322 35 A HA 0.729 5.049 4.320 -0.000 0.000 0.327 35 A C 0.754 178.350 177.584 0.020 0.000 1.394 35 A CA -0.272 51.763 52.037 -0.005 0.000 0.921 35 A CB 0.340 19.319 19.000 -0.034 0.000 1.153 35 A HN 0.851 nan 8.150 nan 0.000 0.523 36 R N 3.723 124.239 120.500 0.027 0.000 2.402 36 R HA 0.237 4.577 4.340 -0.000 0.000 0.331 36 R C -0.597 175.734 176.300 0.053 0.000 1.040 36 R CA -0.058 56.066 56.100 0.039 0.000 0.980 36 R CB -0.136 30.187 30.300 0.038 0.000 0.967 36 R HN 0.433 nan 8.270 nan 0.000 0.440 37 V N 4.782 124.738 119.914 0.069 0.000 2.999 37 V HA -0.053 4.067 4.120 -0.000 0.000 0.307 37 V C 0.918 177.058 176.094 0.077 0.000 1.084 37 V CA 0.601 62.956 62.300 0.092 0.000 1.155 37 V CB 1.292 33.190 31.823 0.125 0.000 0.975 37 V HN 0.896 nan 8.190 nan 0.000 0.490 38 E N 1.764 122.017 120.200 0.088 0.000 3.788 38 E HA 0.327 4.677 4.350 -0.000 0.000 0.252 38 E C 0.110 176.784 176.600 0.124 0.000 1.028 38 E CA -0.870 55.588 56.400 0.096 0.000 0.965 38 E CB 0.315 30.076 29.700 0.102 0.000 2.914 38 E HN 0.523 nan 8.360 nan 0.000 0.544 39 K N 0.781 121.300 120.400 0.198 0.000 2.213 39 K HA 0.214 4.534 4.320 -0.000 0.000 0.243 39 K C -0.529 176.233 176.600 0.269 0.000 1.085 39 K CA 0.406 56.854 56.287 0.268 0.000 0.818 39 K CB 0.462 33.225 32.500 0.438 0.000 1.106 39 K HN 0.140 nan 8.250 nan 0.000 0.520 40 V N 1.371 121.465 119.914 0.301 0.000 5.054 40 V HA -0.014 4.106 4.120 -0.000 0.000 0.236 40 V C -2.050 174.098 176.094 0.090 0.000 1.087 40 V CA -0.338 62.061 62.300 0.164 0.000 1.355 40 V CB 0.374 32.101 31.823 -0.160 0.000 0.554 40 V HN 0.771 nan 8.190 nan 0.000 0.454 41 E N 4.138 124.443 120.200 0.175 0.000 2.373 41 E HA 0.262 4.612 4.350 -0.000 0.000 0.233 41 E C -0.026 176.594 176.600 0.033 0.000 1.035 41 E CA -0.294 56.117 56.400 0.017 0.000 0.930 41 E CB 1.299 30.917 29.700 -0.137 0.000 1.278 41 E HN 0.763 nan 8.360 nan 0.000 0.452 42 E N 2.803 123.019 120.200 0.028 0.000 2.311 42 E HA -0.092 4.258 4.350 -0.000 0.000 0.247 42 E C 0.164 176.757 176.600 -0.013 0.000 1.215 42 E CA -0.064 56.364 56.400 0.046 0.000 0.957 42 E CB 0.301 30.042 29.700 0.068 0.000 1.020 42 E HN 0.420 nan 8.360 nan 0.000 0.461 43 L N 4.551 125.751 121.223 -0.039 0.000 2.591 43 L HA 0.215 4.555 4.340 -0.000 0.000 0.228 43 L C 1.245 177.991 176.870 -0.207 0.000 1.133 43 L CA 1.097 55.869 54.840 -0.112 0.000 0.880 43 L CB -0.420 41.556 42.059 -0.139 0.000 1.033 43 L HN 0.913 nan 8.230 nan 0.000 0.450 44 G N -0.152 108.434 108.800 -0.358 0.000 2.566 44 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.280 44 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.280 44 G C 0.064 174.442 174.900 -0.870 0.000 1.225 44 G CA 0.176 44.697 45.100 -0.965 0.000 0.966 44 G HN 0.236 nan 8.290 nan 0.000 0.560 45 L N 0.292 121.182 121.223 -0.556 0.000 2.472 45 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 45 L C 1.053 177.874 176.870 -0.081 0.000 1.254 45 L CA 0.512 55.290 54.840 -0.104 0.000 0.823 45 L CB 0.312 42.415 42.059 0.073 0.000 1.096 45 L HN 0.865 nan 8.230 nan 0.000 0.521 46 R N 1.052 121.551 120.500 -0.002 0.000 2.664 46 R HA 0.280 4.620 4.340 -0.000 0.000 0.260 46 R C -1.387 174.902 176.300 -0.018 0.000 1.062 46 R CA -0.921 55.116 56.100 -0.105 0.000 0.902 46 R CB 1.471 31.551 30.300 -0.366 0.000 1.258 46 R HN 0.665 nan 8.270 nan 0.000 0.465 47 R N 1.862 122.335 120.500 -0.045 0.000 2.543 47 R HA 0.353 4.693 4.340 -0.000 0.000 0.277 47 R C 0.001 176.276 176.300 -0.040 0.000 1.074 47 R CA -0.070 56.017 56.100 -0.022 0.000 1.076 47 R CB 0.495 30.779 30.300 -0.027 0.000 0.993 47 R HN 0.299 nan 8.270 nan 0.000 0.459 48 L N 1.453 122.657 121.223 -0.031 0.000 2.352 48 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 48 L C 1.355 178.148 176.870 -0.128 0.000 1.034 48 L CA -0.464 54.321 54.840 -0.093 0.000 0.806 48 L CB 1.598 43.583 42.059 -0.123 0.000 1.244 48 L HN 0.768 nan 8.230 nan 0.000 0.447 49 A N 2.090 124.790 122.820 -0.201 0.000 1.883 49 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 49 A C 0.338 177.927 177.584 0.008 0.000 1.186 49 A CA 1.582 53.574 52.037 -0.074 0.000 0.624 49 A CB -0.421 18.592 19.000 0.022 0.000 0.822 49 A HN 0.680 nan 8.150 nan 0.000 0.444 50 Y N -3.544 116.784 120.300 0.046 0.000 2.524 50 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 50 Y C -3.029 172.897 175.900 0.044 0.000 1.005 50 Y CA -3.763 54.360 58.100 0.039 0.000 1.025 50 Y CB 0.484 38.964 38.460 0.034 0.000 1.275 50 Y HN -0.116 nan 8.280 nan 0.000 0.460 51 P HA 0.048 nan 4.420 nan 0.000 0.254 51 P C -0.302 177.092 177.300 0.158 0.000 1.186 51 P CA 0.696 63.866 63.100 0.115 0.000 0.868 51 P CB 0.365 32.124 31.700 0.099 0.000 0.856 52 I N 2.853 123.476 120.570 0.087 0.000 2.322 52 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 52 I C 0.865 177.022 176.117 0.067 0.000 1.060 52 I CA -0.230 61.132 61.300 0.102 0.000 1.309 52 I CB 0.238 38.262 38.000 0.040 0.000 1.415 52 I HN 0.484 nan 8.210 nan 0.000 0.492 53 A N 6.132 128.995 122.820 0.072 0.000 2.667 53 A HA -0.241 4.079 4.320 -0.000 0.000 0.298 53 A C 1.288 178.897 177.584 0.042 0.000 1.483 53 A CA 1.068 53.133 52.037 0.047 0.000 0.738 53 A CB -1.195 17.824 19.000 0.032 0.000 1.067 53 A HN 0.881 nan 8.150 nan 0.000 0.451 54 K N -1.402 119.029 120.400 0.051 0.000 6.211 54 K HA -0.201 4.119 4.320 -0.000 0.000 0.464 54 K C -0.003 176.624 176.600 0.044 0.000 0.365 54 K CA 1.873 58.186 56.287 0.044 0.000 1.948 54 K CB -1.819 30.700 32.500 0.033 0.000 0.668 54 K HN 0.911 nan 8.250 nan 0.000 0.711 55 D N 3.187 123.610 120.400 0.039 0.000 2.401 55 D HA 0.050 4.690 4.640 -0.000 0.000 0.254 55 D C -1.415 174.907 176.300 0.036 0.000 1.192 55 D CA -0.869 53.153 54.000 0.037 0.000 0.885 55 D CB 0.968 41.790 40.800 0.037 0.000 1.147 55 D HN 0.120 nan 8.370 nan 0.000 0.478 56 P HA -0.054 nan 4.420 nan 0.000 0.237 56 P C -0.071 177.245 177.300 0.027 0.000 1.178 56 P CA 0.673 63.788 63.100 0.024 0.000 0.766 56 P CB 0.641 32.357 31.700 0.026 0.000 0.876 57 Q N -0.477 119.352 119.800 0.049 0.000 2.297 57 Q HA 0.713 5.053 4.340 -0.000 0.000 0.269 57 Q C -0.037 176.031 176.000 0.113 0.000 1.051 57 Q CA -0.935 54.917 55.803 0.081 0.000 0.869 57 Q CB 2.251 31.038 28.738 0.083 0.000 1.346 57 Q HN -0.053 nan 8.270 nan 0.000 0.457 58 G N 0.272 109.190 108.800 0.197 0.000 2.755 58 G HA2 0.341 4.301 3.960 -0.000 0.000 0.297 58 G HA3 0.341 4.301 3.960 -0.000 0.000 0.297 58 G C -2.317 172.749 174.900 0.277 0.000 1.441 58 G CA -0.486 44.720 45.100 0.177 0.000 0.964 58 G HN 0.410 nan 8.290 nan 0.000 0.540 59 Y N 1.009 121.317 120.300 0.013 0.000 2.327 59 Y HA 0.665 5.215 4.550 -0.000 0.000 0.336 59 Y C -0.626 175.260 175.900 -0.024 0.000 1.035 59 Y CA -0.333 57.824 58.100 0.095 0.000 1.165 59 Y CB 0.901 39.391 38.460 0.050 0.000 1.181 59 Y HN 0.341 nan 8.280 nan 0.000 0.494 60 F N 5.711 125.581 119.950 -0.133 0.000 2.458 60 F HA 0.561 5.088 4.527 0.000 0.000 0.336 60 F C -0.982 174.865 175.800 0.078 0.000 1.114 60 F CA -0.736 57.268 58.000 0.006 0.000 0.987 60 F CB 1.118 40.098 39.000 -0.033 0.000 1.130 60 F HN 0.222 nan 8.300 nan 0.000 0.458 61 L N 1.609 123.035 121.223 0.337 0.000 2.257 61 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 61 L C -1.656 175.536 176.870 0.537 0.000 1.033 61 L CA -1.136 53.948 54.840 0.406 0.000 0.835 61 L CB 2.044 44.407 42.059 0.507 0.000 1.398 61 L HN 0.730 nan 8.230 nan 0.000 0.429 62 W N 1.212 122.723 121.300 0.351 0.000 3.330 62 W HA 0.411 5.071 4.660 0.000 0.000 0.306 62 W C -2.122 174.617 176.519 0.366 0.000 1.100 62 W CA -0.447 57.095 57.345 0.327 0.000 1.250 62 W CB 0.551 30.116 29.460 0.175 0.000 1.026 62 W HN 0.332 nan 8.180 nan 0.000 0.356 63 Y N 4.982 125.113 120.300 -0.282 0.000 2.402 63 Y HA 0.261 4.811 4.550 0.000 0.000 0.332 63 Y C 0.703 176.192 175.900 -0.685 0.000 0.960 63 Y CA -1.353 56.582 58.100 -0.274 0.000 1.228 63 Y CB 1.457 39.850 38.460 -0.112 0.000 1.120 63 Y HN 0.290 nan 8.280 nan 0.000 0.491 64 Q N 4.113 123.472 119.800 -0.735 0.000 2.274 64 Q HA 0.337 4.677 4.340 -0.000 0.000 0.280 64 Q C -0.807 175.132 176.000 -0.101 0.000 1.047 64 Q CA -0.244 55.275 55.803 -0.474 0.000 0.907 64 Q CB 0.754 29.463 28.738 -0.049 0.000 1.171 64 Q HN 0.656 nan 8.270 nan 0.000 0.381 65 V N 0.585 120.470 119.914 -0.048 0.000 3.114 65 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 65 V C -1.310 174.837 176.094 0.089 0.000 1.168 65 V CA -1.039 61.275 62.300 0.023 0.000 1.015 65 V CB 2.019 33.833 31.823 -0.015 0.000 1.050 65 V HN 0.896 nan 8.190 nan 0.000 0.433 66 E N 3.487 123.734 120.200 0.079 0.000 2.235 66 E HA 0.711 5.061 4.350 -0.000 0.000 0.252 66 E C -0.794 175.848 176.600 0.069 0.000 0.886 66 E CA -0.687 55.782 56.400 0.115 0.000 0.767 66 E CB 1.533 31.285 29.700 0.086 0.000 1.205 66 E HN 0.945 nan 8.360 nan 0.000 0.421 67 M N 2.341 121.981 119.600 0.066 0.000 2.667 67 M HA 0.706 5.186 4.480 -0.000 0.000 0.286 67 M C -2.736 173.565 176.300 0.002 0.000 1.270 67 M CA -2.381 52.903 55.300 -0.027 0.000 0.826 67 M CB 2.338 34.842 32.600 -0.159 0.000 1.743 67 M HN 0.034 nan 8.290 nan 0.000 0.460 68 P HA 0.037 nan 4.420 nan 0.000 0.267 68 P C -0.032 177.249 177.300 -0.032 0.000 1.205 68 P CA 0.211 63.307 63.100 -0.006 0.000 0.765 68 P CB 0.432 32.123 31.700 -0.015 0.000 0.828 69 E N 4.388 124.610 120.200 0.035 0.000 2.038 69 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 69 E C 0.884 177.472 176.600 -0.020 0.000 1.000 69 E CA 2.127 58.569 56.400 0.070 0.000 0.803 69 E CB -1.440 28.318 29.700 0.098 0.000 0.750 69 E HN 0.541 nan 8.360 nan 0.000 0.448 70 D N 1.328 121.708 120.400 -0.034 0.000 2.106 70 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 70 D C 1.992 178.215 176.300 -0.128 0.000 0.997 70 D CA 1.468 55.431 54.000 -0.062 0.000 0.834 70 D CB -0.534 40.237 40.800 -0.048 0.000 0.956 70 D HN 0.115 nan 8.370 nan 0.000 0.448 71 R N 0.096 120.495 120.500 -0.170 0.000 2.339 71 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 71 R C 1.958 178.029 176.300 -0.383 0.000 1.018 71 R CA -0.054 55.861 56.100 -0.309 0.000 1.036 71 R CB -0.070 30.048 30.300 -0.304 0.000 0.899 71 R HN 0.179 nan 8.270 nan 0.000 0.473 72 V N 1.181 120.918 119.914 -0.294 0.000 2.295 72 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 72 V C 1.759 177.702 176.094 -0.251 0.000 1.049 72 V CA 1.857 63.956 62.300 -0.335 0.000 1.024 72 V CB -0.249 31.344 31.823 -0.385 0.000 0.648 72 V HN 0.375 nan 8.190 nan 0.000 0.447 73 N N 0.472 119.061 118.700 -0.184 0.000 2.166 73 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 73 N C 1.427 176.836 175.510 -0.169 0.000 1.019 73 N CA 2.134 55.103 53.050 -0.135 0.000 0.856 73 N CB -0.384 38.048 38.487 -0.091 0.000 0.993 73 N HN 0.693 nan 8.380 nan 0.000 0.426 74 D N 0.897 121.139 120.400 -0.263 0.000 2.084 74 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 74 D C 2.085 178.210 176.300 -0.292 0.000 0.985 74 D CA 0.436 54.252 54.000 -0.307 0.000 0.826 74 D CB -0.266 40.239 40.800 -0.491 0.000 0.978 74 D HN 0.111 nan 8.370 nan 0.000 0.456 75 L N 0.746 121.706 121.223 -0.439 0.000 1.997 75 L HA -0.321 4.019 4.340 -0.000 0.000 0.216 75 L C 2.269 179.102 176.870 -0.061 0.000 1.074 75 L CA 1.684 56.446 54.840 -0.131 0.000 0.763 75 L CB -0.343 41.637 42.059 -0.131 0.000 0.890 75 L HN 0.101 nan 8.230 nan 0.000 0.434 76 A N -0.267 122.487 122.820 -0.110 0.000 1.948 76 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 76 A C 2.358 179.915 177.584 -0.045 0.000 1.177 76 A CA 2.219 54.211 52.037 -0.075 0.000 0.636 76 A CB -0.706 18.251 19.000 -0.071 0.000 0.815 76 A HN 0.573 nan 8.150 nan 0.000 0.449 77 R N -0.601 119.873 120.500 -0.043 0.000 2.073 77 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 77 R C 2.114 178.416 176.300 0.003 0.000 1.120 77 R CA 1.620 57.708 56.100 -0.020 0.000 0.967 77 R CB -0.254 30.033 30.300 -0.023 0.000 0.862 77 R HN 0.567 nan 8.270 nan 0.000 0.436 78 E N 0.635 120.856 120.200 0.036 0.000 2.049 78 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 78 E C 1.924 178.531 176.600 0.013 0.000 1.007 78 E CA 1.895 58.331 56.400 0.058 0.000 0.809 78 E CB -0.209 29.583 29.700 0.154 0.000 0.749 78 E HN 0.369 nan 8.360 nan 0.000 0.450 79 L N -0.098 121.121 121.223 -0.005 0.000 2.012 79 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 79 L C 2.581 179.435 176.870 -0.026 0.000 1.073 79 L CA 1.718 56.539 54.840 -0.032 0.000 0.748 79 L CB -0.668 41.355 42.059 -0.059 0.000 0.891 79 L HN 0.111 nan 8.230 nan 0.000 0.431 80 R N 0.080 120.568 120.500 -0.021 0.000 2.241 80 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 80 R C 2.111 178.404 176.300 -0.012 0.000 1.101 80 R CA 0.738 56.828 56.100 -0.017 0.000 0.995 80 R CB -0.397 29.894 30.300 -0.014 0.000 0.870 80 R HN 0.378 nan 8.270 nan 0.000 0.463 81 I N 1.383 121.947 120.570 -0.009 0.000 2.053 81 I HA -0.290 3.880 4.170 -0.000 0.000 0.227 81 I C 0.569 176.680 176.117 -0.010 0.000 1.017 81 I CA 0.990 62.286 61.300 -0.007 0.000 1.315 81 I CB -0.458 37.539 38.000 -0.005 0.000 1.036 81 I HN 0.086 nan 8.210 nan 0.000 0.386 82 R N 2.679 123.171 120.500 -0.013 0.000 2.669 82 R HA -0.168 4.172 4.340 -0.000 0.000 0.283 82 R C 0.505 176.797 176.300 -0.013 0.000 0.851 82 R CA 0.418 56.509 56.100 -0.014 0.000 1.126 82 R CB -0.873 29.416 30.300 -0.017 0.000 0.883 82 R HN 0.408 nan 8.270 nan 0.000 0.418 83 D N 2.477 122.870 120.400 -0.011 0.000 2.106 83 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 83 D C 1.307 177.600 176.300 -0.011 0.000 0.997 83 D CA 1.324 55.318 54.000 -0.009 0.000 0.834 83 D CB -0.036 40.760 40.800 -0.007 0.000 0.956 83 D HN 0.514 nan 8.370 nan 0.000 0.448 84 N N 0.377 119.068 118.700 -0.014 0.000 2.192 84 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 84 N C 0.242 175.740 175.510 -0.020 0.000 1.013 84 N CA 0.346 53.386 53.050 -0.017 0.000 0.863 84 N CB 0.102 38.576 38.487 -0.021 0.000 0.990 84 N HN 0.090 nan 8.380 nan 0.000 0.430 85 V N 2.738 122.640 119.914 -0.021 0.000 2.390 85 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 85 V C 1.426 177.503 176.094 -0.028 0.000 1.043 85 V CA 0.361 62.645 62.300 -0.027 0.000 1.047 85 V CB 0.247 32.054 31.823 -0.027 0.000 1.066 85 V HN 0.169 nan 8.190 nan 0.000 0.481 86 R N 3.212 123.688 120.500 -0.039 0.000 2.206 86 R HA 0.273 4.613 4.340 -0.000 0.000 0.198 86 R C 0.489 176.770 176.300 -0.031 0.000 0.986 86 R CA 0.210 56.291 56.100 -0.031 0.000 1.029 86 R CB 0.456 30.736 30.300 -0.033 0.000 0.966 86 R HN 0.457 nan 8.270 nan 0.000 0.487 87 R N 0.412 120.878 120.500 -0.056 0.000 2.725 87 R HA 0.496 4.836 4.340 -0.000 0.000 0.277 87 R C -1.419 174.858 176.300 -0.039 0.000 0.987 87 R CA -0.741 55.337 56.100 -0.036 0.000 0.901 87 R CB 2.700 32.977 30.300 -0.038 0.000 1.207 87 R HN -0.176 nan 8.270 nan 0.000 0.463 88 V N 2.860 122.764 119.914 -0.018 0.000 2.777 88 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 88 V C -0.557 175.536 176.094 -0.002 0.000 1.112 88 V CA -0.653 61.634 62.300 -0.022 0.000 0.917 88 V CB 2.198 33.999 31.823 -0.037 0.000 1.018 88 V HN 0.770 nan 8.190 nan 0.000 0.426 89 M N 5.728 125.334 119.600 0.009 0.000 1.949 89 M HA 0.473 4.953 4.480 -0.000 0.000 0.234 89 M C -1.123 175.187 176.300 0.018 0.000 0.855 89 M CA -0.254 55.062 55.300 0.027 0.000 0.800 89 M CB 1.049 33.686 32.600 0.061 0.000 1.697 89 M HN 0.452 nan 8.290 nan 0.000 0.357 90 V N 2.670 122.582 119.914 -0.004 0.000 3.061 90 V HA 0.183 4.303 4.120 -0.000 0.000 0.306 90 V C 0.141 176.278 176.094 0.072 0.000 1.118 90 V CA 0.121 62.428 62.300 0.011 0.000 1.231 90 V CB 1.066 32.882 31.823 -0.011 0.000 0.956 90 V HN 0.614 nan 8.190 nan 0.000 0.499 91 V N 3.037 123.022 119.914 0.119 0.000 3.077 91 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 91 V C -0.290 175.827 176.094 0.039 0.000 1.276 91 V CA -1.205 61.147 62.300 0.088 0.000 0.993 91 V CB 2.237 34.102 31.823 0.069 0.000 1.076 91 V HN 0.887 nan 8.190 nan 0.000 0.434 92 K N 1.348 121.703 120.400 -0.076 0.000 2.295 92 K HA 0.508 4.828 4.320 -0.000 0.000 0.270 92 K C -0.005 176.517 176.600 -0.130 0.000 1.011 92 K CA 0.046 56.173 56.287 -0.266 0.000 0.953 92 K CB 0.858 33.203 32.500 -0.258 0.000 0.956 92 K HN 0.768 nan 8.250 nan 0.000 0.477 93 S N 2.067 117.679 115.700 -0.146 0.000 2.617 93 S HA 0.309 4.779 4.470 -0.000 0.000 0.283 93 S C -0.975 173.612 174.600 -0.022 0.000 1.189 93 S CA -0.773 57.411 58.200 -0.028 0.000 1.036 93 S CB 1.397 64.602 63.200 0.008 0.000 1.014 93 S HN 0.522 nan 8.310 nan 0.000 0.522 94 Q N 0.603 120.418 119.800 0.025 0.000 2.421 94 Q HA 0.338 4.678 4.340 -0.000 0.000 0.280 94 Q C -1.335 174.694 176.000 0.049 0.000 1.085 94 Q CA -0.756 55.060 55.803 0.022 0.000 0.807 94 Q CB 1.930 30.677 28.738 0.016 0.000 1.405 94 Q HN 0.558 nan 8.270 nan 0.000 0.419 95 E N 2.480 122.708 120.200 0.047 0.000 2.265 95 E HA 0.152 4.502 4.350 -0.000 0.000 0.272 95 E C -2.025 174.631 176.600 0.093 0.000 1.067 95 E CA -1.386 55.051 56.400 0.063 0.000 0.900 95 E CB 0.091 29.824 29.700 0.056 0.000 1.017 95 E HN 0.296 nan 8.360 nan 0.000 0.431 96 P HA -0.084 nan 4.420 nan 0.000 0.272 96 P C -1.049 176.367 177.300 0.194 0.000 1.225 96 P CA 0.393 63.563 63.100 0.117 0.000 0.800 96 P CB 0.298 32.039 31.700 0.068 0.000 0.894 97 F N 1.442 121.396 119.950 0.006 0.000 2.787 97 F HA 0.400 4.927 4.527 0.000 0.000 0.340 97 F C -1.763 174.038 175.800 0.002 0.000 1.232 97 F CA -0.945 57.058 58.000 0.004 0.000 1.051 97 F CB 0.737 39.740 39.000 0.005 0.000 1.330 97 F HN 0.017 nan 8.300 nan 0.000 0.522 98 L N 3.743 124.710 121.223 -0.427 0.000 2.323 98 L HA 1.024 5.364 4.340 -0.000 0.000 0.265 98 L C -0.453 176.212 176.870 -0.342 0.000 1.012 98 L CA -1.725 52.954 54.840 -0.268 0.000 0.820 98 L CB 0.575 42.546 42.059 -0.146 0.000 1.334 98 L HN 0.589 nan 8.230 nan 0.000 0.427 99 A N 0.441 123.158 122.820 -0.173 0.000 2.293 99 A HA 0.649 4.969 4.320 -0.000 0.000 0.302 99 A C 0.170 177.693 177.584 -0.102 0.000 1.119 99 A CA -0.283 51.677 52.037 -0.129 0.000 0.823 99 A CB -0.411 18.554 19.000 -0.058 0.000 1.097 99 A HN 0.996 nan 8.150 nan 0.000 0.491 100 N N -1.155 117.493 118.700 -0.085 0.000 2.708 100 N HA -0.112 4.628 4.740 -0.000 0.000 0.255 100 N C 0.078 175.540 175.510 -0.080 0.000 1.046 100 N CA 0.354 53.364 53.050 -0.067 0.000 0.715 100 N CB -1.218 37.240 38.487 -0.049 0.000 0.895 100 N HN 1.131 nan 8.380 nan 0.000 0.545 101 A N 0.000 122.759 122.820 -0.102 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 101 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486