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 2hgr_1_I 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 R N -0.359 120.210 120.500 0.115 0.000 2.962 2 R HA 0.830 5.170 4.340 0.000 0.000 0.256 2 R C -1.276 175.141 176.300 0.195 0.000 1.199 2 R CA -1.056 55.155 56.100 0.186 0.000 1.012 2 R CB 2.243 32.737 30.300 0.323 0.000 1.289 2 R HN 0.598 nan 8.270 nan 0.000 0.462 3 R N 0.753 121.444 120.500 0.319 0.000 2.535 3 R HA 0.404 4.744 4.340 0.000 0.000 0.274 3 R C -1.667 174.955 176.300 0.537 0.000 1.090 3 R CA -0.446 55.824 56.100 0.284 0.000 0.930 3 R CB 1.355 31.743 30.300 0.148 0.000 1.223 3 R HN 0.684 nan 8.270 nan 0.000 0.441 4 Y N 1.099 121.406 120.300 0.012 0.000 2.669 4 Y HA 0.381 4.931 4.550 0.000 0.000 0.335 4 Y C -0.387 175.515 175.900 0.003 0.000 1.116 4 Y CA -1.487 56.627 58.100 0.023 0.000 1.081 4 Y CB 2.209 40.673 38.460 0.006 0.000 1.297 4 Y HN 0.520 nan 8.280 nan 0.000 0.484 5 E N 0.729 121.060 120.200 0.218 0.000 2.199 5 E HA 0.544 4.894 4.350 0.000 0.000 0.269 5 E C -1.794 174.802 176.600 -0.007 0.000 0.899 5 E CA -0.915 55.514 56.400 0.049 0.000 0.772 5 E CB 3.043 33.017 29.700 0.457 0.000 1.155 5 E HN 0.300 nan 8.360 nan 0.000 0.408 6 V N 2.764 122.528 119.914 -0.250 0.000 2.483 6 V HA 0.341 4.461 4.120 0.000 0.000 0.295 6 V C -1.211 174.785 176.094 -0.163 0.000 1.035 6 V CA -0.665 61.555 62.300 -0.133 0.000 0.896 6 V CB 1.373 33.134 31.823 -0.104 0.000 0.986 6 V HN 0.780 nan 8.190 nan 0.000 0.447 7 N N 6.170 124.881 118.700 0.018 0.000 2.569 7 N HA 0.571 5.311 4.740 0.000 0.000 0.254 7 N C -1.186 174.351 175.510 0.045 0.000 1.004 7 N CA -0.386 52.721 53.050 0.095 0.000 0.904 7 N CB 1.202 39.806 38.487 0.196 0.000 1.165 7 N HN 0.588 nan 8.380 nan 0.000 0.513 8 I N 1.679 122.262 120.570 0.023 0.000 2.389 8 I HA 0.423 4.593 4.170 0.000 0.000 0.288 8 I C -0.554 175.529 176.117 -0.057 0.000 0.999 8 I CA -1.137 60.163 61.300 -0.000 0.000 1.129 8 I CB 1.571 39.595 38.000 0.040 0.000 1.288 8 I HN 0.019 nan 8.210 nan 0.000 0.444 9 V N 7.205 127.028 119.914 -0.152 0.000 2.384 9 V HA 0.549 4.669 4.120 0.000 0.000 0.287 9 V C 0.007 175.973 176.094 -0.213 0.000 1.020 9 V CA -0.548 61.538 62.300 -0.356 0.000 0.850 9 V CB 1.502 32.941 31.823 -0.640 0.000 0.987 9 V HN 0.582 nan 8.190 nan 0.000 0.436 10 L N 1.874 123.018 121.223 -0.131 0.000 2.371 10 L HA 0.688 5.028 4.340 0.000 0.000 0.262 10 L C 0.271 177.157 176.870 0.026 0.000 1.006 10 L CA -0.898 53.925 54.840 -0.028 0.000 0.818 10 L CB 1.730 43.812 42.059 0.039 0.000 1.354 10 L HN 0.616 nan 8.230 nan 0.000 0.415 11 N N 2.448 121.164 118.700 0.026 0.000 2.003 11 N HA -0.134 4.606 4.740 0.000 0.000 0.281 11 N C -2.047 173.519 175.510 0.092 0.000 1.205 11 N CA 0.636 53.713 53.050 0.045 0.000 0.840 11 N CB 0.640 39.146 38.487 0.032 0.000 1.049 11 N HN 0.693 nan 8.380 nan 0.000 0.480 12 P HA 0.087 nan 4.420 nan 0.000 0.258 12 P C -0.121 177.197 177.300 0.029 0.000 1.174 12 P CA 0.371 63.525 63.100 0.089 0.000 0.899 12 P CB 0.329 32.102 31.700 0.121 0.000 1.163 13 N N 0.912 119.627 118.700 0.024 0.000 2.581 13 N HA 0.040 4.780 4.740 0.000 0.000 0.230 13 N C 0.713 176.219 175.510 -0.007 0.000 1.310 13 N CA 0.028 53.083 53.050 0.008 0.000 0.886 13 N CB 0.173 38.667 38.487 0.012 0.000 1.205 13 N HN 0.175 nan 8.380 nan 0.000 0.488 14 L N 1.058 122.266 121.223 -0.025 0.000 2.788 14 L HA 0.197 4.537 4.340 0.000 0.000 0.151 14 L C 0.524 177.362 176.870 -0.054 0.000 1.548 14 L CA 1.047 55.862 54.840 -0.042 0.000 2.184 14 L CB -0.081 41.937 42.059 -0.070 0.000 2.730 14 L HN 0.344 nan 8.230 nan 0.000 0.588 15 D N -3.442 116.914 120.400 -0.074 0.000 3.028 15 D HA -0.034 4.606 4.640 0.000 0.000 0.328 15 D C 0.012 176.278 176.300 -0.056 0.000 1.380 15 D CA -0.158 53.803 54.000 -0.065 0.000 0.738 15 D CB 0.458 41.236 40.800 -0.037 0.000 1.312 15 D HN 0.239 nan 8.370 nan 0.000 0.454 16 Q N 0.705 120.483 119.800 -0.037 0.000 1.565 16 Q HA -0.103 4.237 4.340 0.000 0.000 0.499 16 Q C 2.107 178.100 176.000 -0.011 0.000 0.982 16 Q CA 3.606 59.395 55.803 -0.022 0.000 0.894 16 Q CB -1.095 27.635 28.738 -0.014 0.000 0.939 16 Q HN 0.701 nan 8.270 nan 0.000 0.381 17 S N -0.126 115.570 115.700 -0.006 0.000 2.429 17 S HA -0.425 4.045 4.470 0.000 0.000 0.251 17 S C 1.972 176.572 174.600 0.001 0.000 1.104 17 S CA 2.028 60.227 58.200 -0.002 0.000 1.130 17 S CB -0.943 62.255 63.200 -0.003 0.000 1.000 17 S HN 0.601 nan 8.310 nan 0.000 0.449 18 Q N 0.692 120.491 119.800 -0.003 0.000 1.921 18 Q HA -0.091 4.249 4.340 0.000 0.000 0.208 18 Q C 2.289 178.295 176.000 0.011 0.000 0.994 18 Q CA 1.744 57.547 55.803 0.001 0.000 0.857 18 Q CB -0.356 28.378 28.738 -0.007 0.000 0.925 18 Q HN 0.519 nan 8.270 nan 0.000 0.421 19 L N 0.624 121.852 121.223 0.007 0.000 2.034 19 L HA -0.319 4.021 4.340 0.000 0.000 0.217 19 L C 2.305 179.203 176.870 0.046 0.000 1.077 19 L CA 2.096 56.959 54.840 0.037 0.000 0.769 19 L CB -0.844 41.222 42.059 0.012 0.000 0.890 19 L HN 0.426 nan 8.230 nan 0.000 0.435 20 A N -0.799 122.037 122.820 0.026 0.000 1.859 20 A HA -0.315 4.005 4.320 0.000 0.000 0.218 20 A C 2.191 179.785 177.584 0.017 0.000 1.242 20 A CA 2.404 54.454 52.037 0.021 0.000 0.661 20 A CB -1.274 17.733 19.000 0.011 0.000 0.842 20 A HN 0.341 nan 8.150 nan 0.000 0.455 21 L N -0.379 120.851 121.223 0.012 0.000 1.971 21 L HA -0.223 4.117 4.340 0.000 0.000 0.215 21 L C 2.523 179.398 176.870 0.008 0.000 1.072 21 L CA 2.650 57.494 54.840 0.007 0.000 0.758 21 L CB -0.708 41.354 42.059 0.005 0.000 0.889 21 L HN 0.590 nan 8.230 nan 0.000 0.433 22 E N -1.126 119.084 120.200 0.016 0.000 2.106 22 E HA -0.219 4.131 4.350 0.000 0.000 0.192 22 E C 2.150 178.758 176.600 0.014 0.000 0.984 22 E CA 1.034 57.444 56.400 0.016 0.000 0.806 22 E CB 0.013 29.728 29.700 0.025 0.000 0.750 22 E HN 0.485 nan 8.360 nan 0.000 0.458 23 K N 0.758 121.176 120.400 0.030 0.000 2.002 23 K HA -0.200 4.120 4.320 0.000 0.000 0.209 23 K C 2.155 178.739 176.600 -0.026 0.000 1.048 23 K CA 1.737 58.036 56.287 0.020 0.000 0.930 23 K CB -0.128 32.413 32.500 0.069 0.000 0.714 23 K HN 0.077 nan 8.250 nan 0.000 0.438 24 E N 1.483 121.674 120.200 -0.016 0.000 2.153 24 E HA -0.176 4.174 4.350 0.000 0.000 0.194 24 E C 1.772 178.351 176.600 -0.035 0.000 0.988 24 E CA 1.226 57.608 56.400 -0.031 0.000 0.811 24 E CB -0.730 28.961 29.700 -0.016 0.000 0.746 24 E HN 0.301 nan 8.360 nan 0.000 0.466 25 I N 0.874 121.430 120.570 -0.022 0.000 2.118 25 I HA -0.318 3.852 4.170 0.000 0.000 0.241 25 I C 2.408 178.506 176.117 -0.031 0.000 1.070 25 I CA 1.521 62.810 61.300 -0.018 0.000 1.327 25 I CB -0.414 37.580 38.000 -0.009 0.000 1.034 25 I HN 0.107 nan 8.210 nan 0.000 0.405 26 I N 0.123 120.665 120.570 -0.047 0.000 2.068 26 I HA -0.383 3.787 4.170 0.000 0.000 0.238 26 I C 2.749 178.802 176.117 -0.107 0.000 1.046 26 I CA 1.449 62.700 61.300 -0.081 0.000 1.306 26 I CB -0.717 37.217 38.000 -0.111 0.000 1.023 26 I HN 0.330 nan 8.210 nan 0.000 0.399 27 Q N 0.711 120.435 119.800 -0.128 0.000 1.978 27 Q HA -0.290 4.050 4.340 0.000 0.000 0.211 27 Q C 2.401 178.353 176.000 -0.079 0.000 1.013 27 Q CA 2.078 57.802 55.803 -0.132 0.000 0.869 27 Q CB -0.730 27.943 28.738 -0.109 0.000 0.953 27 Q HN 0.410 nan 8.270 nan 0.000 0.415 28 R N 0.494 120.964 120.500 -0.049 0.000 2.120 28 R HA -0.021 4.319 4.340 0.000 0.000 0.234 28 R C 2.205 178.505 176.300 0.000 0.000 1.123 28 R CA 1.190 57.274 56.100 -0.026 0.000 0.975 28 R CB -1.016 29.272 30.300 -0.021 0.000 0.866 28 R HN 0.406 nan 8.270 nan 0.000 0.446 29 A N 0.870 123.697 122.820 0.012 0.000 1.859 29 A HA -0.208 4.112 4.320 0.000 0.000 0.217 29 A C 2.036 179.702 177.584 0.136 0.000 1.198 29 A CA 1.654 53.739 52.037 0.081 0.000 0.629 29 A CB -0.835 18.197 19.000 0.053 0.000 0.830 29 A HN 0.205 nan 8.150 nan 0.000 0.446 30 L N -0.830 120.408 121.223 0.025 0.000 1.951 30 L HA -0.306 4.034 4.340 0.000 0.000 0.222 30 L C 2.642 179.539 176.870 0.046 0.000 1.078 30 L CA 2.345 57.183 54.840 -0.004 0.000 0.778 30 L CB -0.853 41.149 42.059 -0.095 0.000 0.893 30 L HN 0.605 nan 8.230 nan 0.000 0.436 31 E N 0.352 120.550 120.200 -0.004 0.000 2.108 31 E HA -0.316 4.034 4.350 0.000 0.000 0.203 31 E C 1.899 178.504 176.600 0.009 0.000 1.022 31 E CA 2.256 58.651 56.400 -0.007 0.000 0.823 31 E CB -0.191 29.495 29.700 -0.024 0.000 0.744 31 E HN 0.597 nan 8.360 nan 0.000 0.456 32 N N -1.146 117.562 118.700 0.013 0.000 2.120 32 N HA -0.194 4.546 4.740 0.000 0.000 0.188 32 N C 1.823 177.291 175.510 -0.069 0.000 1.024 32 N CA 1.207 54.237 53.050 -0.034 0.000 0.852 32 N CB -0.300 38.155 38.487 -0.053 0.000 1.003 32 N HN 0.194 nan 8.380 nan 0.000 0.424 33 Y N 0.069 120.337 120.300 -0.053 0.000 2.128 33 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 33 Y C 2.006 177.873 175.900 -0.056 0.000 1.154 33 Y CA 1.764 59.831 58.100 -0.055 0.000 1.149 33 Y CB -0.127 38.291 38.460 -0.069 0.000 0.976 33 Y HN 0.251 nan 8.280 nan 0.000 0.505 34 G N -2.200 106.657 108.800 0.095 0.000 2.731 34 G HA2 0.144 4.104 3.960 0.000 0.000 0.219 34 G HA3 0.144 4.104 3.960 0.000 0.000 0.219 34 G C 0.054 174.955 174.900 0.002 0.000 0.989 34 G CA -0.355 44.762 45.100 0.028 0.000 0.871 34 G HN 0.508 nan 8.290 nan 0.000 0.591 35 A N 0.078 122.897 122.820 -0.002 0.000 2.292 35 A HA 0.888 5.208 4.320 0.000 0.000 0.265 35 A C 0.761 178.319 177.584 -0.043 0.000 1.133 35 A CA 0.398 52.405 52.037 -0.051 0.000 0.807 35 A CB 0.557 19.514 19.000 -0.071 0.000 1.102 35 A HN 0.835 nan 8.150 nan 0.000 0.502 36 R N -0.637 119.830 120.500 -0.056 0.000 4.200 36 R HA 0.268 4.608 4.340 0.000 0.000 0.288 36 R C -1.761 174.511 176.300 -0.047 0.000 1.035 36 R CA -0.318 55.758 56.100 -0.041 0.000 1.305 36 R CB 0.708 30.993 30.300 -0.024 0.000 1.269 36 R HN 0.629 nan 8.270 nan 0.000 0.508 37 V N 3.160 123.043 119.914 -0.052 0.000 2.924 37 V HA 0.110 4.230 4.120 0.000 0.000 0.305 37 V C 1.275 177.364 176.094 -0.009 0.000 1.073 37 V CA 0.293 62.566 62.300 -0.046 0.000 1.098 37 V CB 1.573 33.364 31.823 -0.053 0.000 1.000 37 V HN 0.904 nan 8.190 nan 0.000 0.484 38 E N 1.231 121.434 120.200 0.004 0.000 2.564 38 E HA 0.152 4.502 4.350 0.000 0.000 0.203 38 E C -0.114 176.535 176.600 0.083 0.000 0.867 38 E CA -0.180 56.244 56.400 0.041 0.000 1.250 38 E CB 0.744 30.473 29.700 0.048 0.000 1.215 38 E HN 0.545 nan 8.360 nan 0.000 0.566 39 K N 1.885 122.339 120.400 0.090 0.000 2.626 39 K HA 0.231 4.551 4.320 0.000 0.000 0.223 39 K C -0.910 175.785 176.600 0.159 0.000 0.992 39 K CA -0.391 56.024 56.287 0.212 0.000 1.024 39 K CB 1.661 34.452 32.500 0.485 0.000 1.225 39 K HN 0.074 nan 8.250 nan 0.000 0.498 40 V N 3.571 123.612 119.914 0.211 0.000 2.153 40 V HA 0.092 4.212 4.120 0.000 0.000 0.250 40 V C 0.717 177.001 176.094 0.318 0.000 1.334 40 V CA 0.188 62.711 62.300 0.372 0.000 1.249 40 V CB -0.167 31.793 31.823 0.229 0.000 1.371 40 V HN 0.617 nan 8.190 nan 0.000 0.498 41 E N 3.676 124.021 120.200 0.242 0.000 4.145 41 E HA 0.331 4.681 4.350 0.000 0.000 0.483 41 E C -0.238 176.395 176.600 0.055 0.000 0.739 41 E CA 0.098 56.631 56.400 0.222 0.000 2.968 41 E CB 0.465 30.426 29.700 0.434 0.000 2.129 41 E HN 0.826 nan 8.360 nan 0.000 0.614 42 E N 0.329 120.536 120.200 0.011 0.000 5.983 42 E HA -0.074 4.276 4.350 0.000 0.000 0.193 42 E C -1.259 175.325 176.600 -0.027 0.000 1.054 42 E CA -0.076 56.286 56.400 -0.062 0.000 1.343 42 E CB -1.300 28.377 29.700 -0.039 0.000 0.840 42 E HN 0.412 nan 8.360 nan 0.000 0.296 43 L N 3.668 124.871 121.223 -0.033 0.000 3.168 43 L HA 0.101 4.441 4.340 0.000 0.000 0.253 43 L C 1.641 178.514 176.870 0.005 0.000 1.384 43 L CA 1.152 55.977 54.840 -0.026 0.000 1.131 43 L CB -1.369 40.650 42.059 -0.068 0.000 1.552 43 L HN 0.825 nan 8.230 nan 0.000 0.431 44 G N 0.335 109.159 108.800 0.040 0.000 2.660 44 G HA2 -0.349 3.611 3.960 0.000 0.000 0.321 44 G HA3 -0.349 3.611 3.960 0.000 0.000 0.321 44 G C -0.108 174.969 174.900 0.295 0.000 1.246 44 G CA 0.484 45.732 45.100 0.247 0.000 1.000 44 G HN 0.233 nan 8.290 nan 0.000 0.550 45 L N 0.021 121.490 121.223 0.410 0.000 2.267 45 L HA 1.026 5.366 4.340 0.000 0.000 0.264 45 L C 0.724 177.644 176.870 0.082 0.000 1.021 45 L CA -0.311 54.772 54.840 0.404 0.000 0.861 45 L CB 1.621 43.918 42.059 0.396 0.000 1.443 45 L HN 1.155 nan 8.230 nan 0.000 0.475 46 R N -0.688 119.834 120.500 0.036 0.000 3.288 46 R HA 0.259 4.599 4.340 0.000 0.000 0.284 46 R C -1.726 174.532 176.300 -0.070 0.000 0.967 46 R CA -0.830 55.199 56.100 -0.120 0.000 0.836 46 R CB 0.925 31.034 30.300 -0.317 0.000 1.344 46 R HN 0.603 nan 8.270 nan 0.000 0.534 47 R N 1.619 122.083 120.500 -0.060 0.000 2.486 47 R HA 0.492 4.832 4.340 0.000 0.000 0.286 47 R C -0.353 175.931 176.300 -0.025 0.000 0.999 47 R CA -0.679 55.431 56.100 0.017 0.000 0.993 47 R CB 0.920 31.233 30.300 0.021 0.000 1.084 47 R HN 0.384 nan 8.270 nan 0.000 0.487 48 L N -0.919 120.345 121.223 0.069 0.000 2.313 48 L HA 0.654 4.994 4.340 0.000 0.000 0.268 48 L C 0.921 177.788 176.870 -0.005 0.000 1.010 48 L CA -0.706 54.154 54.840 0.034 0.000 0.814 48 L CB 1.221 43.397 42.059 0.195 0.000 1.304 48 L HN 0.584 nan 8.230 nan 0.000 0.441 49 A N 0.124 122.864 122.820 -0.134 0.000 2.238 49 A HA 0.202 4.522 4.320 0.000 0.000 0.208 49 A C 0.152 177.733 177.584 -0.005 0.000 1.177 49 A CA 0.272 52.249 52.037 -0.100 0.000 0.804 49 A CB -0.934 17.979 19.000 -0.145 0.000 0.823 49 A HN 0.712 nan 8.150 nan 0.000 0.482 50 Y N -3.047 117.277 120.300 0.041 0.000 2.322 50 Y HA 0.507 5.057 4.550 0.000 0.000 0.324 50 Y C -2.485 173.440 175.900 0.042 0.000 1.027 50 Y CA -2.996 55.125 58.100 0.035 0.000 1.179 50 Y CB 0.789 39.267 38.460 0.030 0.000 1.136 50 Y HN -0.000 nan 8.280 nan 0.000 0.449 51 P HA -0.181 nan 4.420 nan 0.000 0.099 51 P C 0.233 177.579 177.300 0.077 0.000 0.905 51 P CA 1.015 64.192 63.100 0.129 0.000 0.926 51 P CB -0.353 31.393 31.700 0.077 0.000 1.620 52 I N -0.151 120.485 120.570 0.110 0.000 2.882 52 I HA 0.091 4.261 4.170 0.000 0.000 0.286 52 I C 1.444 177.572 176.117 0.019 0.000 1.139 52 I CA 0.266 61.564 61.300 -0.004 0.000 1.379 52 I CB 0.200 38.195 38.000 -0.008 0.000 1.410 52 I HN 0.145 nan 8.210 nan 0.000 0.594 53 A N 3.585 126.393 122.820 -0.020 0.000 2.910 53 A HA -0.314 4.006 4.320 0.000 0.000 0.267 53 A C 0.912 178.498 177.584 0.004 0.000 1.310 53 A CA 1.467 53.497 52.037 -0.012 0.000 0.934 53 A CB -1.842 17.153 19.000 -0.009 0.000 1.057 53 A HN 0.844 nan 8.150 nan 0.000 0.742 54 K N -1.072 119.332 120.400 0.007 0.000 3.117 54 K HA -0.179 4.141 4.320 0.000 0.000 0.269 54 K C -0.753 175.865 176.600 0.030 0.000 1.098 54 K CA 1.528 57.824 56.287 0.015 0.000 0.785 54 K CB -1.648 30.856 32.500 0.006 0.000 1.242 54 K HN 1.166 nan 8.250 nan 0.000 0.491 55 D N -2.372 118.058 120.400 0.049 0.000 2.548 55 D HA 0.087 4.727 4.640 0.000 0.000 0.214 55 D C -2.387 173.969 176.300 0.094 0.000 1.345 55 D CA -1.510 52.527 54.000 0.062 0.000 0.945 55 D CB 1.558 42.394 40.800 0.059 0.000 1.499 55 D HN -0.201 nan 8.370 nan 0.000 0.579 56 P HA -0.210 nan 4.420 nan 0.000 0.229 56 P C -0.310 177.078 177.300 0.148 0.000 1.147 56 P CA 1.432 64.602 63.100 0.117 0.000 0.766 56 P CB 0.223 31.974 31.700 0.084 0.000 0.775 57 Q N -2.194 117.705 119.800 0.165 0.000 2.626 57 Q HA 0.806 5.146 4.340 0.000 0.000 0.300 57 Q C -0.248 175.927 176.000 0.293 0.000 0.988 57 Q CA -1.018 54.928 55.803 0.238 0.000 0.761 57 Q CB 0.828 29.664 28.738 0.164 0.000 1.494 57 Q HN -0.040 nan 8.270 nan 0.000 0.439 58 G N -1.001 108.103 108.800 0.507 0.000 2.619 58 G HA2 0.458 4.418 3.960 0.000 0.000 0.305 58 G HA3 0.458 4.418 3.960 0.000 0.000 0.305 58 G C -2.245 173.016 174.900 0.602 0.000 1.330 58 G CA -0.680 44.649 45.100 0.382 0.000 0.789 58 G HN 0.444 nan 8.290 nan 0.000 0.487 59 Y N 0.698 121.134 120.300 0.227 0.000 2.334 59 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 59 Y C -1.375 174.690 175.900 0.274 0.000 0.960 59 Y CA -2.193 56.083 58.100 0.293 0.000 1.164 59 Y CB 0.750 39.297 38.460 0.144 0.000 1.155 59 Y HN 0.253 nan 8.280 nan 0.000 0.478 60 F N 6.143 126.030 119.950 -0.104 0.000 2.469 60 F HA 0.649 5.176 4.527 0.000 0.000 0.332 60 F C -0.855 174.786 175.800 -0.264 0.000 1.103 60 F CA -1.435 56.496 58.000 -0.114 0.000 0.979 60 F CB 1.324 40.302 39.000 -0.037 0.000 1.137 60 F HN 0.251 nan 8.300 nan 0.000 0.463 61 L N 2.112 123.313 121.223 -0.036 0.000 2.410 61 L HA 0.442 4.782 4.340 0.000 0.000 0.270 61 L C -1.534 175.132 176.870 -0.340 0.000 0.983 61 L CA -0.770 53.962 54.840 -0.180 0.000 0.822 61 L CB 2.262 44.328 42.059 0.012 0.000 1.285 61 L HN 0.733 nan 8.230 nan 0.000 0.409 62 W N 4.156 125.014 121.300 -0.737 0.000 2.475 62 W HA 0.656 5.316 4.660 0.000 0.000 0.317 62 W C -1.801 174.072 176.519 -1.078 0.000 1.046 62 W CA -0.473 56.478 57.345 -0.656 0.000 1.215 62 W CB 1.083 30.362 29.460 -0.301 0.000 1.335 62 W HN 0.289 nan 8.180 nan 0.000 0.471 63 Y N 4.508 124.092 120.300 -1.194 0.000 2.386 63 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 63 Y C -0.094 175.010 175.900 -1.328 0.000 1.002 63 Y CA -1.198 56.232 58.100 -1.117 0.000 1.068 63 Y CB 1.817 39.979 38.460 -0.498 0.000 1.203 63 Y HN 0.391 nan 8.280 nan 0.000 0.443 64 Q N 3.346 122.477 119.800 -1.114 0.000 2.274 64 Q HA 0.830 5.170 4.340 0.000 0.000 0.260 64 Q C -1.245 174.651 176.000 -0.174 0.000 0.974 64 Q CA -0.725 54.795 55.803 -0.472 0.000 0.876 64 Q CB 2.345 31.071 28.738 -0.021 0.000 1.297 64 Q HN 0.808 nan 8.270 nan 0.000 0.446 65 V N 0.927 120.784 119.914 -0.095 0.000 3.285 65 V HA 0.588 4.708 4.120 0.000 0.000 0.293 65 V C -1.957 174.109 176.094 -0.047 0.000 1.563 65 V CA -0.721 61.543 62.300 -0.059 0.000 1.058 65 V CB 1.955 33.724 31.823 -0.090 0.000 1.142 65 V HN 0.990 nan 8.190 nan 0.000 0.470 66 E N 2.539 122.716 120.200 -0.039 0.000 2.249 66 E HA 0.881 5.231 4.350 0.000 0.000 0.263 66 E C -0.581 175.975 176.600 -0.073 0.000 0.950 66 E CA -0.986 55.396 56.400 -0.031 0.000 0.827 66 E CB 2.269 31.976 29.700 0.011 0.000 1.220 66 E HN 1.598 nan 8.360 nan 0.000 0.411 67 M N -2.273 117.285 119.600 -0.070 0.000 3.231 67 M HA 0.327 4.807 4.480 0.000 0.000 0.282 67 M C -2.972 173.312 176.300 -0.027 0.000 1.126 67 M CA -2.542 52.719 55.300 -0.065 0.000 0.820 67 M CB -0.405 32.119 32.600 -0.128 0.000 1.624 67 M HN 0.205 nan 8.290 nan 0.000 0.535 68 P HA 0.213 nan 4.420 nan 0.000 0.235 68 P C -0.422 176.908 177.300 0.049 0.000 1.720 68 P CA 0.592 63.709 63.100 0.027 0.000 1.003 68 P CB -0.347 31.370 31.700 0.028 0.000 1.968 69 E N 0.679 120.926 120.200 0.079 0.000 3.663 69 E HA -0.408 3.942 4.350 0.000 0.000 0.457 69 E C 1.626 178.325 176.600 0.165 0.000 1.577 69 E CA 2.312 58.824 56.400 0.186 0.000 1.373 69 E CB -1.732 28.066 29.700 0.163 0.000 1.259 69 E HN 0.460 nan 8.360 nan 0.000 0.343 70 D N 1.625 122.100 120.400 0.126 0.000 2.170 70 D HA -0.282 4.358 4.640 0.000 0.000 0.193 70 D C 1.577 177.931 176.300 0.090 0.000 1.004 70 D CA 2.159 56.221 54.000 0.103 0.000 0.860 70 D CB -0.428 40.417 40.800 0.074 0.000 0.931 70 D HN 0.289 nan 8.370 nan 0.000 0.448 71 R N 0.855 121.408 120.500 0.089 0.000 2.276 71 R HA -0.125 4.215 4.340 0.000 0.000 0.243 71 R C 2.536 178.885 176.300 0.081 0.000 1.161 71 R CA 1.170 57.357 56.100 0.145 0.000 1.007 71 R CB -1.463 28.959 30.300 0.203 0.000 0.867 71 R HN 0.507 nan 8.270 nan 0.000 0.472 72 V N 1.115 121.022 119.914 -0.012 0.000 2.220 72 V HA -0.408 3.712 4.120 0.000 0.000 0.250 72 V C 1.858 177.893 176.094 -0.098 0.000 1.053 72 V CA 2.197 64.431 62.300 -0.111 0.000 1.019 72 V CB -1.020 30.794 31.823 -0.015 0.000 0.646 72 V HN 0.175 nan 8.190 nan 0.000 0.455 73 N N 1.807 120.506 118.700 -0.003 0.000 2.161 73 N HA -0.301 4.439 4.740 0.000 0.000 0.199 73 N C 1.361 176.843 175.510 -0.046 0.000 0.990 73 N CA 2.588 55.634 53.050 -0.006 0.000 0.902 73 N CB -1.229 37.276 38.487 0.030 0.000 1.074 73 N HN 0.794 nan 8.380 nan 0.000 0.556 74 D N 1.203 121.605 120.400 0.004 0.000 2.106 74 D HA -0.121 4.519 4.640 0.000 0.000 0.191 74 D C 1.993 178.151 176.300 -0.237 0.000 0.997 74 D CA 0.482 54.526 54.000 0.075 0.000 0.834 74 D CB -0.532 40.498 40.800 0.383 0.000 0.956 74 D HN 0.134 nan 8.370 nan 0.000 0.448 75 L N 0.686 121.315 121.223 -0.991 0.000 2.127 75 L HA -0.150 4.190 4.340 0.000 0.000 0.211 75 L C 2.039 178.578 176.870 -0.551 0.000 1.089 75 L CA 1.649 55.550 54.840 -1.565 0.000 0.757 75 L CB -0.917 40.178 42.059 -1.606 0.000 0.899 75 L HN 0.060 nan 8.230 nan 0.000 0.434 76 A N 0.414 123.037 122.820 -0.329 0.000 1.849 76 A HA -0.292 4.028 4.320 0.000 0.000 0.217 76 A C 2.359 179.876 177.584 -0.112 0.000 1.202 76 A CA 2.035 53.973 52.037 -0.166 0.000 0.629 76 A CB -0.660 18.283 19.000 -0.094 0.000 0.834 76 A HN 0.440 nan 8.150 nan 0.000 0.447 77 R N -1.017 119.437 120.500 -0.078 0.000 2.097 77 R HA -0.220 4.120 4.340 0.000 0.000 0.236 77 R C 2.295 178.575 176.300 -0.034 0.000 1.135 77 R CA 1.891 57.971 56.100 -0.033 0.000 0.934 77 R CB -0.434 29.866 30.300 0.001 0.000 0.846 77 R HN 0.663 nan 8.270 nan 0.000 0.431 78 E N 0.647 120.829 120.200 -0.029 0.000 2.149 78 E HA -0.262 4.088 4.350 0.000 0.000 0.215 78 E C 1.735 178.320 176.600 -0.025 0.000 1.055 78 E CA 2.093 58.498 56.400 0.008 0.000 0.870 78 E CB -0.362 29.366 29.700 0.047 0.000 0.764 78 E HN 0.314 nan 8.360 nan 0.000 0.463 79 L N -0.547 120.633 121.223 -0.072 0.000 1.955 79 L HA -0.199 4.141 4.340 0.000 0.000 0.213 79 L C 2.680 179.528 176.870 -0.038 0.000 1.072 79 L CA 2.071 56.875 54.840 -0.060 0.000 0.755 79 L CB -0.853 41.157 42.059 -0.082 0.000 0.888 79 L HN 0.087 nan 8.230 nan 0.000 0.432 80 R N 0.494 120.971 120.500 -0.039 0.000 2.140 80 R HA -0.203 4.137 4.340 0.000 0.000 0.250 80 R C 2.063 178.352 176.300 -0.019 0.000 1.150 80 R CA 1.637 57.720 56.100 -0.028 0.000 0.966 80 R CB -0.986 29.298 30.300 -0.026 0.000 0.869 80 R HN 0.311 nan 8.270 nan 0.000 0.445 81 I N 0.966 121.528 120.570 -0.013 0.000 3.365 81 I HA -0.384 3.786 4.170 0.000 0.000 0.169 81 I C 0.975 177.088 176.117 -0.007 0.000 0.827 81 I CA 1.178 62.475 61.300 -0.005 0.000 1.122 81 I CB -0.515 37.486 38.000 0.002 0.000 0.863 81 I HN 0.120 nan 8.210 nan 0.000 0.331 82 R N 2.327 122.823 120.500 -0.006 0.000 3.800 82 R HA -0.180 4.160 4.340 0.000 0.000 0.142 82 R C 0.337 176.633 176.300 -0.007 0.000 1.071 82 R CA 1.012 57.109 56.100 -0.005 0.000 0.978 82 R CB -2.582 27.716 30.300 -0.003 0.000 1.342 82 R HN 0.792 nan 8.270 nan 0.000 0.531 83 D N -1.062 119.334 120.400 -0.008 0.000 4.266 83 D HA -0.443 4.197 4.640 0.000 0.000 0.296 83 D C 0.994 177.287 176.300 -0.012 0.000 0.601 83 D CA 1.792 55.787 54.000 -0.009 0.000 0.963 83 D CB -0.875 39.921 40.800 -0.005 0.000 0.415 83 D HN 0.271 nan 8.370 nan 0.000 0.337 84 N N 0.208 118.903 118.700 -0.008 0.000 2.249 84 N HA -0.203 4.537 4.740 0.000 0.000 0.201 84 N C 0.346 175.846 175.510 -0.017 0.000 0.970 84 N CA 1.703 54.750 53.050 -0.006 0.000 0.925 84 N CB -0.617 37.874 38.487 0.006 0.000 1.046 84 N HN 0.419 nan 8.380 nan 0.000 0.526 85 V N 3.917 123.821 119.914 -0.018 0.000 2.427 85 V HA -0.080 4.040 4.120 0.000 0.000 0.240 85 V C 1.501 177.569 176.094 -0.044 0.000 1.128 85 V CA 0.321 62.602 62.300 -0.030 0.000 1.262 85 V CB -0.325 31.482 31.823 -0.026 0.000 1.277 85 V HN 0.173 nan 8.190 nan 0.000 0.482 86 R N 2.783 123.245 120.500 -0.063 0.000 2.193 86 R HA 0.075 4.415 4.340 0.000 0.000 0.229 86 R C 0.656 176.910 176.300 -0.077 0.000 1.110 86 R CA 0.746 56.803 56.100 -0.073 0.000 0.988 86 R CB -0.178 30.064 30.300 -0.097 0.000 0.871 86 R HN 0.598 nan 8.270 nan 0.000 0.458 87 R N -0.839 119.610 120.500 -0.085 0.000 2.579 87 R HA 0.348 4.688 4.340 0.000 0.000 0.260 87 R C -1.572 174.699 176.300 -0.048 0.000 1.103 87 R CA -0.536 55.528 56.100 -0.060 0.000 0.942 87 R CB 2.319 32.584 30.300 -0.057 0.000 1.251 87 R HN -0.205 nan 8.270 nan 0.000 0.450 88 V N 3.830 123.728 119.914 -0.027 0.000 2.419 88 V HA 0.372 4.492 4.120 0.000 0.000 0.287 88 V C -0.785 175.307 176.094 -0.004 0.000 1.017 88 V CA -0.614 61.673 62.300 -0.022 0.000 0.844 88 V CB 1.658 33.459 31.823 -0.035 0.000 1.011 88 V HN 0.673 nan 8.190 nan 0.000 0.429 89 M N 6.750 126.359 119.600 0.015 0.000 2.364 89 M HA 0.800 5.280 4.480 0.000 0.000 0.334 89 M C -1.536 174.795 176.300 0.052 0.000 1.107 89 M CA -0.429 54.895 55.300 0.040 0.000 0.988 89 M CB 1.801 34.439 32.600 0.063 0.000 1.673 89 M HN 0.374 nan 8.290 nan 0.000 0.441 90 V N 5.979 125.937 119.914 0.072 0.000 2.638 90 V HA 0.911 5.031 4.120 0.000 0.000 0.306 90 V C -1.847 174.342 176.094 0.157 0.000 1.052 90 V CA -0.414 61.959 62.300 0.121 0.000 0.885 90 V CB 2.273 34.181 31.823 0.142 0.000 0.999 90 V HN 0.781 nan 8.190 nan 0.000 0.424 91 V N 6.249 126.277 119.914 0.191 0.000 2.760 91 V HA 0.491 4.611 4.120 0.000 0.000 0.309 91 V C -0.135 176.000 176.094 0.067 0.000 1.077 91 V CA -1.259 61.105 62.300 0.106 0.000 0.910 91 V CB 2.080 33.956 31.823 0.089 0.000 1.008 91 V HN 0.949 nan 8.190 nan 0.000 0.424 92 K N 1.420 121.687 120.400 -0.221 0.000 2.494 92 K HA 0.190 4.510 4.320 0.000 0.000 0.273 92 K C 0.134 176.706 176.600 -0.046 0.000 0.970 92 K CA 0.127 56.177 56.287 -0.394 0.000 0.963 92 K CB 0.179 32.435 32.500 -0.407 0.000 0.913 92 K HN 0.665 nan 8.250 nan 0.000 0.502 93 S N 2.858 118.581 115.700 0.038 0.000 2.409 93 S HA 0.137 4.607 4.470 0.000 0.000 0.308 93 S C -0.826 173.811 174.600 0.063 0.000 1.080 93 S CA -0.794 57.464 58.200 0.097 0.000 1.081 93 S CB 0.461 63.754 63.200 0.155 0.000 1.009 93 S HN 0.344 nan 8.310 nan 0.000 0.502 94 Q N 1.748 121.581 119.800 0.055 0.000 2.389 94 Q HA 0.588 4.928 4.340 0.000 0.000 0.277 94 Q C -0.476 175.556 176.000 0.053 0.000 1.082 94 Q CA -0.847 54.984 55.803 0.047 0.000 0.810 94 Q CB 1.342 30.099 28.738 0.033 0.000 1.374 94 Q HN 0.444 nan 8.270 nan 0.000 0.422 95 E N -1.251 118.980 120.200 0.053 0.000 2.801 95 E HA 0.233 4.583 4.350 0.000 0.000 0.212 95 E C -2.070 174.566 176.600 0.060 0.000 0.963 95 E CA -0.738 55.692 56.400 0.049 0.000 1.247 95 E CB -0.462 29.260 29.700 0.037 0.000 1.076 95 E HN 0.502 nan 8.360 nan 0.000 0.504 96 P HA 0.679 nan 4.420 nan 0.000 0.299 96 P C -1.165 176.251 177.300 0.193 0.000 1.323 96 P CA -0.824 62.326 63.100 0.083 0.000 0.896 96 P CB 1.125 32.845 31.700 0.034 0.000 1.081 97 F N 1.015 120.958 119.950 -0.012 0.000 3.587 97 F HA 0.080 4.607 4.527 0.000 0.000 0.323 97 F C -1.646 174.145 175.800 -0.014 0.000 0.836 97 F CA -0.594 57.398 58.000 -0.012 0.000 1.651 97 F CB -0.074 38.919 39.000 -0.011 0.000 1.880 97 F HN 0.205 nan 8.300 nan 0.000 0.866 98 L N 5.051 126.263 121.223 -0.019 0.000 2.282 98 L HA 0.811 5.151 4.340 0.000 0.000 0.287 98 L C 0.045 176.934 176.870 0.033 0.000 1.075 98 L CA 0.027 54.888 54.840 0.034 0.000 0.839 98 L CB 0.598 42.636 42.059 -0.036 0.000 1.219 98 L HN 0.605 nan 8.230 nan 0.000 0.434 99 A N 3.736 126.688 122.820 0.220 0.000 2.288 99 A HA 0.326 4.646 4.320 0.000 0.000 0.328 99 A C 0.456 178.101 177.584 0.103 0.000 1.123 99 A CA -0.623 51.547 52.037 0.222 0.000 0.861 99 A CB 0.718 19.927 19.000 0.348 0.000 1.272 99 A HN 0.823 nan 8.150 nan 0.000 0.490 100 N N -1.201 117.540 118.700 0.069 0.000 2.667 100 N HA -0.163 4.577 4.740 0.000 0.000 0.263 100 N C -0.063 175.461 175.510 0.023 0.000 1.038 100 N CA 0.659 53.731 53.050 0.037 0.000 0.749 100 N CB -0.792 37.714 38.487 0.032 0.000 0.892 100 N HN 1.168 nan 8.380 nan 0.000 0.546 101 A N 0.000 122.826 122.820 0.011 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 101 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486