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 3i21_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 V N 3.067 122.995 119.914 0.023 0.000 2.493 2 V HA 0.666 4.786 4.120 0.000 0.000 0.292 2 V C -0.305 175.779 176.094 -0.017 0.000 1.016 2 V CA 1.611 63.905 62.300 -0.009 0.000 1.097 2 V CB 0.584 32.437 31.823 0.051 0.000 0.947 2 V HN 0.913 nan 8.190 nan 0.000 0.479 3 T N 6.520 121.040 114.554 -0.056 0.000 2.971 3 T HA 0.557 4.907 4.350 0.000 0.000 0.304 3 T C -0.873 173.781 174.700 -0.076 0.000 1.038 3 T CA -0.733 61.340 62.100 -0.044 0.000 1.007 3 T CB 1.146 70.001 68.868 -0.023 0.000 1.055 3 T HN 0.536 nan 8.240 nan 0.000 0.451 4 I N 5.637 126.167 120.570 -0.067 0.000 2.379 4 I HA 0.506 4.676 4.170 0.000 0.000 0.290 4 I C 0.753 176.838 176.117 -0.054 0.000 1.063 4 I CA 0.264 61.519 61.300 -0.075 0.000 1.351 4 I CB 0.213 38.180 38.000 -0.054 0.000 1.410 4 I HN 0.719 nan 8.210 nan 0.000 0.505 5 R N 5.505 125.979 120.500 -0.044 0.000 2.733 5 R HA 0.874 5.214 4.340 0.000 0.000 0.272 5 R C -1.875 174.425 176.300 -0.000 0.000 1.029 5 R CA -1.197 54.884 56.100 -0.031 0.000 0.888 5 R CB 1.039 31.329 30.300 -0.017 0.000 1.251 5 R HN 0.228 nan 8.270 nan 0.000 0.464 6 L N -1.168 120.065 121.223 0.016 0.000 2.362 6 L HA 0.959 5.299 4.340 0.000 0.000 0.271 6 L C -0.515 176.479 176.870 0.205 0.000 1.002 6 L CA -1.113 53.787 54.840 0.101 0.000 0.818 6 L CB 2.011 44.121 42.059 0.084 0.000 1.298 6 L HN 0.852 nan 8.230 nan 0.000 0.420 7 A N 2.006 124.995 122.820 0.282 0.000 2.318 7 A HA 0.703 5.023 4.320 0.000 0.000 0.324 7 A C -0.062 177.746 177.584 0.374 0.000 1.170 7 A CA -0.745 51.470 52.037 0.297 0.000 0.810 7 A CB 0.837 19.992 19.000 0.258 0.000 1.198 7 A HN 0.816 nan 8.150 nan 0.000 0.484 8 R N 1.260 121.886 120.500 0.210 0.000 2.623 8 R HA 0.354 4.694 4.340 0.000 0.000 0.271 8 R C -0.376 175.857 176.300 -0.112 0.000 1.043 8 R CA 0.695 56.763 56.100 -0.054 0.000 1.083 8 R CB 0.193 30.439 30.300 -0.090 0.000 0.974 8 R HN 1.004 nan 8.270 nan 0.000 0.436 9 H N 0.730 119.746 119.070 -0.090 0.000 4.614 9 H HA 0.361 4.917 4.556 0.000 0.000 0.379 9 H C 0.794 176.100 175.328 -0.036 0.000 1.214 9 H CA 0.378 56.415 56.048 -0.018 0.000 0.525 9 H CB -0.129 29.655 29.762 0.036 0.000 1.205 9 H HN 0.788 nan 8.280 nan 0.000 0.669 10 G N 0.533 109.427 108.800 0.157 0.000 2.622 10 G HA2 0.051 4.011 3.960 0.000 0.000 0.307 10 G HA3 0.051 4.011 3.960 0.000 0.000 0.307 10 G C 0.034 174.941 174.900 0.011 0.000 1.226 10 G CA 1.032 46.161 45.100 0.049 0.000 0.997 10 G HN 1.228 nan 8.290 nan 0.000 0.551 11 A N -1.102 121.718 122.820 0.001 0.000 2.593 11 A HA 0.776 5.096 4.320 0.000 0.000 0.290 11 A C 0.044 177.621 177.584 -0.011 0.000 1.126 11 A CA 0.733 52.764 52.037 -0.009 0.000 0.695 11 A CB 1.174 20.168 19.000 -0.010 0.000 1.290 11 A HN 1.387 nan 8.150 nan 0.000 0.414 12 K N 0.911 121.305 120.400 -0.011 0.000 2.530 12 K HA 0.011 4.331 4.320 0.000 0.000 0.280 12 K C -0.122 176.477 176.600 -0.002 0.000 1.004 12 K CA 0.807 57.090 56.287 -0.007 0.000 1.071 12 K CB 0.062 32.559 32.500 -0.005 0.000 0.876 12 K HN 0.533 nan 8.250 nan 0.000 0.487 13 K N 2.020 122.422 120.400 0.002 0.000 3.193 13 K HA -0.240 4.081 4.320 0.000 0.000 0.294 13 K C -0.488 176.119 176.600 0.010 0.000 1.185 13 K CA 1.294 57.587 56.287 0.009 0.000 0.866 13 K CB -1.131 31.374 32.500 0.010 0.000 1.227 13 K HN 0.769 nan 8.250 nan 0.000 0.467 14 R N -0.089 120.414 120.500 0.006 0.000 2.640 14 R HA 0.124 4.464 4.340 0.000 0.000 0.240 14 R C -2.444 173.863 176.300 0.011 0.000 1.519 14 R CA -1.101 55.007 56.100 0.013 0.000 1.570 14 R CB 1.620 31.929 30.300 0.015 0.000 1.446 14 R HN -0.031 nan 8.270 nan 0.000 0.738 15 P HA 0.008 nan 4.420 nan 0.000 0.271 15 P C -0.708 176.559 177.300 -0.056 0.000 1.238 15 P CA 0.150 63.178 63.100 -0.119 0.000 0.794 15 P CB 0.652 32.216 31.700 -0.226 0.000 0.959 16 F N 0.757 120.505 119.950 -0.335 0.000 2.749 16 F HA 0.334 4.861 4.527 0.000 0.000 0.339 16 F C -1.609 174.106 175.800 -0.141 0.000 1.211 16 F CA -0.730 57.165 58.000 -0.174 0.000 1.099 16 F CB 0.618 39.582 39.000 -0.060 0.000 1.359 16 F HN 0.125 nan 8.300 nan 0.000 0.549 17 Y N 3.781 124.115 120.300 0.056 0.000 2.352 17 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 17 Y C 0.183 176.213 175.900 0.218 0.000 1.166 17 Y CA -0.550 57.672 58.100 0.203 0.000 1.182 17 Y CB 1.230 39.801 38.460 0.185 0.000 1.216 17 Y HN 0.437 nan 8.280 nan 0.000 0.474 18 Q N 2.197 122.218 119.800 0.369 0.000 2.523 18 Q HA 0.280 4.620 4.340 0.000 0.000 0.251 18 Q C -0.977 175.101 176.000 0.130 0.000 1.033 18 Q CA -0.748 55.192 55.803 0.227 0.000 0.746 18 Q CB 2.055 30.817 28.738 0.040 0.000 1.189 18 Q HN 0.677 nan 8.270 nan 0.000 0.508 19 V N 3.583 123.568 119.914 0.118 0.000 2.584 19 V HA 0.130 4.250 4.120 0.000 0.000 0.303 19 V C -0.578 175.512 176.094 -0.007 0.000 1.035 19 V CA 0.720 63.042 62.300 0.036 0.000 1.172 19 V CB 0.892 32.713 31.823 -0.004 0.000 0.896 19 V HN 0.478 nan 8.190 nan 0.000 0.486 20 V N 7.018 126.913 119.914 -0.032 0.000 2.891 20 V HA 0.474 4.594 4.120 0.000 0.000 0.304 20 V C -0.357 175.684 176.094 -0.088 0.000 1.171 20 V CA -0.543 61.714 62.300 -0.071 0.000 0.943 20 V CB 2.544 34.296 31.823 -0.119 0.000 1.037 20 V HN 0.916 nan 8.190 nan 0.000 0.427 21 V N 6.028 125.835 119.914 -0.178 0.000 2.540 21 V HA 0.691 4.811 4.120 0.000 0.000 0.297 21 V C 0.715 176.672 176.094 -0.228 0.000 1.024 21 V CA 1.038 63.128 62.300 -0.350 0.000 1.105 21 V CB 0.102 31.452 31.823 -0.788 0.000 0.938 21 V HN 1.371 nan 8.190 nan 0.000 0.482 22 A N 3.827 126.538 122.820 -0.182 0.000 2.557 22 A HA 0.603 4.923 4.320 0.000 0.000 0.292 22 A C -1.165 176.377 177.584 -0.070 0.000 1.139 22 A CA -0.647 51.344 52.037 -0.076 0.000 0.665 22 A CB 1.492 20.511 19.000 0.031 0.000 1.285 22 A HN 0.663 nan 8.150 nan 0.000 0.433 23 D N 0.755 121.136 120.400 -0.031 0.000 2.373 23 D HA 0.322 4.962 4.640 0.000 0.000 0.227 23 D C 1.188 177.486 176.300 -0.004 0.000 1.091 23 D CA 0.482 54.472 54.000 -0.017 0.000 0.840 23 D CB 1.352 42.146 40.800 -0.010 0.000 1.060 23 D HN 0.533 nan 8.370 nan 0.000 0.502 24 S N 3.521 119.219 115.700 -0.003 0.000 2.537 24 S HA -0.109 4.361 4.470 0.000 0.000 0.240 24 S C 1.206 175.810 174.600 0.007 0.000 0.981 24 S CA 0.336 58.539 58.200 0.004 0.000 0.948 24 S CB -0.127 63.074 63.200 0.001 0.000 0.759 24 S HN 0.474 nan 8.310 nan 0.000 0.531 25 R N 1.170 121.672 120.500 0.004 0.000 2.541 25 R HA 0.350 4.690 4.340 0.000 0.000 0.245 25 R C 0.020 176.323 176.300 0.004 0.000 1.154 25 R CA -0.039 56.063 56.100 0.004 0.000 1.179 25 R CB -0.377 29.925 30.300 0.003 0.000 1.189 25 R HN 0.546 nan 8.270 nan 0.000 0.526 26 N N -0.645 118.060 118.700 0.007 0.000 3.002 26 N HA 0.533 5.273 4.740 0.000 0.000 0.331 26 N C -0.992 174.528 175.510 0.017 0.000 1.384 26 N CA -0.813 52.242 53.050 0.008 0.000 0.780 26 N CB 1.062 39.553 38.487 0.005 0.000 1.492 26 N HN 0.033 nan 8.380 nan 0.000 0.608 27 A N 0.152 122.983 122.820 0.020 0.000 2.287 27 A HA 0.285 4.606 4.320 0.000 0.000 0.273 27 A C 1.145 178.761 177.584 0.054 0.000 1.091 27 A CA -0.089 51.965 52.037 0.028 0.000 0.817 27 A CB 0.617 19.629 19.000 0.021 0.000 1.069 27 A HN 0.773 nan 8.150 nan 0.000 0.492 28 R N 0.127 120.658 120.500 0.053 0.000 2.147 28 R HA -0.166 4.174 4.340 0.000 0.000 0.225 28 R C 0.709 177.084 176.300 0.124 0.000 1.120 28 R CA 2.270 58.415 56.100 0.075 0.000 0.891 28 R CB -0.378 29.953 30.300 0.051 0.000 0.822 28 R HN 0.841 nan 8.270 nan 0.000 0.433 29 N N 0.202 118.962 118.700 0.100 0.000 2.567 29 N HA 0.030 4.770 4.740 0.000 0.000 0.195 29 N C 0.346 176.010 175.510 0.257 0.000 1.242 29 N CA 0.664 53.831 53.050 0.195 0.000 0.884 29 N CB 0.169 38.670 38.487 0.024 0.000 1.007 29 N HN 0.333 nan 8.380 nan 0.000 0.450 30 G N -0.025 108.870 108.800 0.158 0.000 2.514 30 G HA2 0.052 4.012 3.960 0.000 0.000 0.245 30 G HA3 0.052 4.012 3.960 0.000 0.000 0.245 30 G C -0.118 174.765 174.900 -0.030 0.000 1.488 30 G CA -0.718 44.417 45.100 0.058 0.000 1.063 30 G HN 0.220 nan 8.290 nan 0.000 0.557 31 R N 0.059 120.482 120.500 -0.128 0.000 2.549 31 R HA 0.060 4.400 4.340 0.000 0.000 0.336 31 R C -0.927 175.283 176.300 -0.149 0.000 0.891 31 R CA 0.160 56.111 56.100 -0.248 0.000 1.102 31 R CB -0.767 29.451 30.300 -0.138 0.000 0.899 31 R HN 0.310 nan 8.270 nan 0.000 0.407 32 F N 4.143 124.093 119.950 -0.001 0.000 2.477 32 F HA 0.391 4.918 4.527 0.000 0.000 0.335 32 F C 0.691 176.466 175.800 -0.042 0.000 1.130 32 F CA -1.602 56.383 58.000 -0.024 0.000 0.948 32 F CB 0.429 39.428 39.000 -0.002 0.000 1.154 32 F HN 0.263 nan 8.300 nan 0.000 0.439 33 I N 1.274 121.902 120.570 0.096 0.000 2.068 33 I HA -0.246 3.924 4.170 0.000 0.000 0.238 33 I C 0.467 176.651 176.117 0.112 0.000 1.046 33 I CA 1.921 63.233 61.300 0.020 0.000 1.306 33 I CB -0.226 37.664 38.000 -0.183 0.000 1.023 33 I HN 0.828 nan 8.210 nan 0.000 0.399 34 E N -0.153 120.096 120.200 0.082 0.000 2.363 34 E HA 0.375 4.725 4.350 0.000 0.000 0.281 34 E C -0.560 176.067 176.600 0.045 0.000 0.953 34 E CA -0.951 55.523 56.400 0.123 0.000 0.778 34 E CB 1.215 31.005 29.700 0.150 0.000 1.220 34 E HN -0.065 nan 8.360 nan 0.000 0.431 35 R N 1.952 122.468 120.500 0.027 0.000 2.449 35 R HA 0.242 4.582 4.340 0.000 0.000 0.296 35 R C -1.052 175.255 176.300 0.012 0.000 1.047 35 R CA -0.070 55.995 56.100 -0.057 0.000 1.018 35 R CB 1.262 31.507 30.300 -0.091 0.000 0.962 35 R HN 0.525 nan 8.270 nan 0.000 0.428 36 V N 5.034 124.952 119.914 0.006 0.000 2.570 36 V HA 0.431 4.551 4.120 0.000 0.000 0.271 36 V C -0.104 176.023 176.094 0.055 0.000 1.005 36 V CA 0.783 63.110 62.300 0.045 0.000 1.111 36 V CB 0.165 32.007 31.823 0.031 0.000 1.259 36 V HN 1.109 nan 8.190 nan 0.000 0.571 37 G N 3.155 112.023 108.800 0.113 0.000 2.483 37 G HA2 0.173 4.133 3.960 0.000 0.000 0.521 37 G HA3 0.173 4.133 3.960 0.000 0.000 0.521 37 G C -0.986 174.084 174.900 0.283 0.000 1.278 37 G CA -0.063 45.128 45.100 0.151 0.000 0.965 37 G HN 1.916 nan 8.290 nan 0.000 0.504 38 F N -2.980 117.007 119.950 0.063 0.000 2.770 38 F HA 0.814 5.341 4.527 0.000 0.000 0.313 38 F C -1.471 174.353 175.800 0.040 0.000 1.154 38 F CA -1.602 56.443 58.000 0.076 0.000 0.923 38 F CB 1.360 40.469 39.000 0.182 0.000 1.301 38 F HN 1.221 nan 8.300 nan 0.000 0.449 39 F N 2.673 122.487 119.950 -0.228 0.000 2.569 39 F HA 0.684 5.211 4.527 0.000 0.000 0.312 39 F C -1.773 173.776 175.800 -0.418 0.000 1.109 39 F CA -0.749 57.054 58.000 -0.329 0.000 0.919 39 F CB 1.936 40.815 39.000 -0.202 0.000 1.211 39 F HN 0.765 nan 8.300 nan 0.000 0.446 40 N N 6.147 124.105 118.700 -1.236 0.000 2.480 40 N HA 0.518 5.258 4.740 0.000 0.000 0.289 40 N C -2.889 172.073 175.510 -0.913 0.000 1.073 40 N CA -2.209 50.261 53.050 -0.966 0.000 0.885 40 N CB 2.543 40.742 38.487 -0.480 0.000 1.421 40 N HN 0.207 nan 8.380 nan 0.000 0.503 41 P HA 0.240 nan 4.420 nan 0.000 0.235 41 P C -0.063 177.151 177.300 -0.144 0.000 1.725 41 P CA 0.163 63.065 63.100 -0.330 0.000 0.894 41 P CB 0.016 31.666 31.700 -0.083 0.000 1.704 42 I N -1.371 119.114 120.570 -0.141 0.000 3.415 42 I HA 0.541 4.711 4.170 0.000 0.000 0.269 42 I C 0.946 177.046 176.117 -0.028 0.000 0.564 42 I CA -0.418 60.853 61.300 -0.048 0.000 3.056 42 I CB -0.931 37.065 38.000 -0.006 0.000 1.513 42 I HN 0.053 nan 8.210 nan 0.000 0.535 43 A N 0.944 123.765 122.820 0.000 0.000 6.366 43 A HA -0.172 4.148 4.320 0.000 0.000 0.248 43 A C 0.436 178.028 177.584 0.014 0.000 2.181 43 A CA 0.770 52.817 52.037 0.016 0.000 0.702 43 A CB -1.742 17.264 19.000 0.009 0.000 1.003 43 A HN 0.605 nan 8.150 nan 0.000 0.367 44 S N 0.106 115.816 115.700 0.017 0.000 3.021 44 S HA 0.476 4.946 4.470 0.000 0.000 0.252 44 S C 0.204 174.812 174.600 0.013 0.000 0.996 44 S CA 0.746 58.955 58.200 0.014 0.000 1.084 44 S CB 0.253 63.461 63.200 0.014 0.000 1.021 44 S HN 0.955 nan 8.310 nan 0.000 0.566 45 E N 0.701 120.908 120.200 0.013 0.000 3.170 45 E HA -0.313 4.037 4.350 0.000 0.000 0.284 45 E C 0.475 177.084 176.600 0.015 0.000 0.967 45 E CA 1.397 57.804 56.400 0.013 0.000 0.919 45 E CB -1.030 28.677 29.700 0.011 0.000 1.469 45 E HN 0.668 nan 8.360 nan 0.000 0.444 46 K N -0.255 120.156 120.400 0.019 0.000 3.283 46 K HA 0.339 4.659 4.320 0.000 0.000 0.249 46 K C 1.244 177.860 176.600 0.026 0.000 1.008 46 K CA -0.579 55.721 56.287 0.021 0.000 1.687 46 K CB -0.174 32.338 32.500 0.020 0.000 2.788 46 K HN -0.211 nan 8.250 nan 0.000 0.849 47 E N 0.929 121.147 120.200 0.031 0.000 2.041 47 E HA -0.249 4.101 4.350 0.000 0.000 0.227 47 E C 0.878 177.506 176.600 0.047 0.000 1.039 47 E CA 1.915 58.337 56.400 0.038 0.000 0.904 47 E CB -0.205 29.521 29.700 0.044 0.000 0.808 47 E HN 0.575 nan 8.360 nan 0.000 0.510 48 E N -2.596 117.644 120.200 0.066 0.000 3.508 48 E HA 0.406 4.756 4.350 0.000 0.000 0.199 48 E C 0.526 177.168 176.600 0.069 0.000 0.811 48 E CA 0.207 56.655 56.400 0.079 0.000 1.314 48 E CB 1.526 31.314 29.700 0.145 0.000 1.856 48 E HN 0.244 nan 8.360 nan 0.000 0.373 49 G N -0.691 108.165 108.800 0.094 0.000 3.511 49 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 49 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 49 G C -0.276 174.593 174.900 -0.051 0.000 1.001 49 G CA 0.228 45.351 45.100 0.038 0.000 0.877 49 G HN 0.423 nan 8.290 nan 0.000 0.450 50 T N 0.382 114.854 114.554 -0.136 0.000 3.435 50 T HA 0.635 4.985 4.350 0.000 0.000 0.344 50 T C -1.323 173.079 174.700 -0.497 0.000 1.211 50 T CA -0.571 61.265 62.100 -0.439 0.000 1.104 50 T CB 2.682 71.495 68.868 -0.091 0.000 1.196 50 T HN 0.434 nan 8.240 nan 0.000 0.471 51 R N 1.803 121.699 120.500 -1.007 0.000 2.854 51 R HA 0.820 5.160 4.340 0.000 0.000 0.271 51 R C -0.344 175.772 176.300 -0.307 0.000 0.996 51 R CA -1.140 54.709 56.100 -0.418 0.000 0.961 51 R CB 1.260 31.536 30.300 -0.041 0.000 1.182 51 R HN 0.480 nan 8.270 nan 0.000 0.479 52 L N 0.281 121.441 121.223 -0.105 0.000 2.638 52 L HA 0.412 4.752 4.340 0.000 0.000 0.195 52 L C -0.730 176.150 176.870 0.015 0.000 1.065 52 L CA 0.982 55.790 54.840 -0.054 0.000 0.859 52 L CB 0.321 42.350 42.059 -0.051 0.000 1.269 52 L HN 0.784 nan 8.230 nan 0.000 0.484 53 D N 0.455 120.873 120.400 0.031 0.000 2.813 53 D HA -0.163 4.477 4.640 0.000 0.000 0.241 53 D C 1.292 177.623 176.300 0.053 0.000 1.071 53 D CA 0.924 54.955 54.000 0.053 0.000 0.747 53 D CB -1.568 39.277 40.800 0.075 0.000 1.077 53 D HN 0.481 nan 8.370 nan 0.000 0.436 54 L N -0.415 120.830 121.223 0.036 0.000 2.131 54 L HA -0.389 3.951 4.340 0.000 0.000 0.247 54 L C 2.115 179.019 176.870 0.057 0.000 1.112 54 L CA 2.579 57.440 54.840 0.036 0.000 0.843 54 L CB -1.173 40.900 42.059 0.023 0.000 0.948 54 L HN 0.112 nan 8.230 nan 0.000 0.444 55 D N -0.754 119.675 120.400 0.049 0.000 2.170 55 D HA -0.258 4.382 4.640 0.000 0.000 0.193 55 D C 2.100 178.460 176.300 0.101 0.000 1.004 55 D CA 1.832 55.865 54.000 0.055 0.000 0.860 55 D CB -0.523 40.290 40.800 0.023 0.000 0.931 55 D HN 0.362 nan 8.370 nan 0.000 0.448 56 R N -0.060 120.511 120.500 0.118 0.000 2.120 56 R HA -0.027 4.313 4.340 0.000 0.000 0.234 56 R C 2.233 178.741 176.300 0.347 0.000 1.123 56 R CA 0.517 56.749 56.100 0.220 0.000 0.975 56 R CB -0.379 30.042 30.300 0.202 0.000 0.866 56 R HN 0.385 nan 8.270 nan 0.000 0.446 57 I N 0.204 120.908 120.570 0.223 0.000 2.133 57 I HA -0.168 4.002 4.170 0.000 0.000 0.238 57 I C 2.371 178.612 176.117 0.207 0.000 1.074 57 I CA 1.351 62.774 61.300 0.204 0.000 1.342 57 I CB -1.580 36.481 38.000 0.102 0.000 1.053 57 I HN 0.015 nan 8.210 nan 0.000 0.404 58 A N 0.070 122.977 122.820 0.144 0.000 2.076 58 A HA -0.280 4.040 4.320 0.000 0.000 0.220 58 A C 2.210 179.871 177.584 0.129 0.000 1.160 58 A CA 1.946 54.049 52.037 0.109 0.000 0.653 58 A CB -1.116 17.928 19.000 0.074 0.000 0.801 58 A HN 0.585 nan 8.150 nan 0.000 0.455 59 H N -1.742 117.361 119.070 0.054 0.000 2.270 59 H HA -0.187 4.369 4.556 0.000 0.000 0.299 59 H C 1.708 176.983 175.328 -0.087 0.000 1.077 59 H CA 2.332 58.352 56.048 -0.046 0.000 1.294 59 H CB -0.418 29.297 29.762 -0.078 0.000 1.371 59 H HN 0.627 nan 8.280 nan 0.000 0.491 60 W N -0.353 120.884 121.300 -0.105 0.000 2.443 60 W HA -0.004 4.656 4.660 0.000 0.000 0.296 60 W C 2.747 179.210 176.519 -0.094 0.000 1.202 60 W CA 1.097 58.346 57.345 -0.161 0.000 1.312 60 W CB -0.553 28.872 29.460 -0.059 0.000 1.120 60 W HN -0.001 nan 8.180 nan 0.000 0.536 61 V N 0.440 120.459 119.914 0.175 0.000 2.407 61 V HA -0.198 3.922 4.120 0.000 0.000 0.248 61 V C 2.195 178.310 176.094 0.035 0.000 1.055 61 V CA 2.026 64.380 62.300 0.091 0.000 1.049 61 V CB -1.532 30.335 31.823 0.072 0.000 0.662 61 V HN 0.352 nan 8.190 nan 0.000 0.455 62 G N -1.534 107.271 108.800 0.008 0.000 2.956 62 G HA2 -0.128 3.832 3.960 0.000 0.000 0.207 62 G HA3 -0.128 3.832 3.960 0.000 0.000 0.207 62 G C 1.117 175.967 174.900 -0.083 0.000 1.162 62 G CA 0.266 45.351 45.100 -0.026 0.000 0.796 62 G HN 0.546 nan 8.290 nan 0.000 0.527 63 Q N -0.319 119.416 119.800 -0.108 0.000 2.118 63 Q HA 0.406 4.746 4.340 0.000 0.000 0.219 63 Q C 0.525 176.500 176.000 -0.040 0.000 0.794 63 Q CA 0.211 55.923 55.803 -0.151 0.000 1.035 63 Q CB 0.599 29.107 28.738 -0.383 0.000 1.177 63 Q HN 0.365 nan 8.270 nan 0.000 0.478 64 G N 0.703 109.506 108.800 0.004 0.000 2.905 64 G HA2 0.093 4.053 3.960 0.000 0.000 0.245 64 G HA3 0.093 4.053 3.960 0.000 0.000 0.245 64 G C -0.576 174.367 174.900 0.072 0.000 1.004 64 G CA -0.001 45.117 45.100 0.030 0.000 1.089 64 G HN 0.614 nan 8.290 nan 0.000 0.456 65 A N 1.975 124.838 122.820 0.071 0.000 2.565 65 A HA 0.891 5.211 4.320 0.000 0.000 0.298 65 A C 0.281 177.893 177.584 0.047 0.000 1.062 65 A CA 0.353 52.438 52.037 0.080 0.000 0.723 65 A CB 0.736 19.823 19.000 0.146 0.000 1.282 65 A HN 1.534 nan 8.150 nan 0.000 0.400 66 T N 1.413 115.983 114.554 0.027 0.000 2.734 66 T HA 0.442 4.792 4.350 0.000 0.000 0.314 66 T C 0.311 175.013 174.700 0.004 0.000 1.057 66 T CA 0.736 62.842 62.100 0.010 0.000 1.047 66 T CB 0.287 69.155 68.868 0.001 0.000 0.991 66 T HN 1.204 nan 8.240 nan 0.000 0.540 67 I N 0.818 121.383 120.570 -0.008 0.000 2.590 67 I HA 0.323 4.493 4.170 0.000 0.000 0.283 67 I C 0.059 176.155 176.117 -0.035 0.000 1.154 67 I CA -0.556 60.733 61.300 -0.020 0.000 1.067 67 I CB 1.279 39.272 38.000 -0.012 0.000 1.243 67 I HN 0.654 nan 8.210 nan 0.000 0.451 68 S N 4.543 120.217 115.700 -0.043 0.000 2.593 68 S HA -0.100 4.370 4.470 0.000 0.000 0.303 68 S C 1.274 175.832 174.600 -0.070 0.000 1.267 68 S CA 0.899 59.067 58.200 -0.054 0.000 1.047 68 S CB 0.508 63.672 63.200 -0.061 0.000 0.777 68 S HN 0.843 nan 8.310 nan 0.000 0.498 69 D N 4.485 124.843 120.400 -0.069 0.000 2.117 69 D HA -0.186 4.454 4.640 0.000 0.000 0.197 69 D C 1.803 178.035 176.300 -0.113 0.000 0.987 69 D CA 1.251 55.205 54.000 -0.077 0.000 0.829 69 D CB -0.382 40.380 40.800 -0.064 0.000 0.961 69 D HN 0.548 nan 8.370 nan 0.000 0.460 70 R N 0.972 121.389 120.500 -0.138 0.000 2.070 70 R HA -0.083 4.257 4.340 0.000 0.000 0.233 70 R C 2.337 178.479 176.300 -0.263 0.000 1.137 70 R CA 1.587 57.562 56.100 -0.209 0.000 0.945 70 R CB -1.164 28.994 30.300 -0.236 0.000 0.845 70 R HN 0.221 nan 8.270 nan 0.000 0.430 71 V N 0.623 120.401 119.914 -0.226 0.000 2.295 71 V HA -0.158 3.962 4.120 0.000 0.000 0.246 71 V C 2.029 178.016 176.094 -0.178 0.000 1.049 71 V CA 2.252 64.418 62.300 -0.222 0.000 1.024 71 V CB -0.926 30.807 31.823 -0.150 0.000 0.648 71 V HN 0.481 nan 8.190 nan 0.000 0.447 72 A N 0.584 123.327 122.820 -0.129 0.000 1.859 72 A HA -0.216 4.104 4.320 0.000 0.000 0.218 72 A C 2.589 180.104 177.584 -0.115 0.000 1.209 72 A CA 3.256 55.234 52.037 -0.099 0.000 0.639 72 A CB -1.637 17.319 19.000 -0.074 0.000 0.835 72 A HN 1.148 nan 8.150 nan 0.000 0.450 73 A N -0.579 122.164 122.820 -0.129 0.000 1.971 73 A HA -0.193 4.127 4.320 0.000 0.000 0.222 73 A C 2.215 179.705 177.584 -0.157 0.000 1.182 73 A CA 1.917 53.876 52.037 -0.131 0.000 0.649 73 A CB -0.776 18.140 19.000 -0.139 0.000 0.818 73 A HN 0.545 nan 8.150 nan 0.000 0.458 74 L N -0.763 120.325 121.223 -0.225 0.000 1.994 74 L HA -0.215 4.125 4.340 0.000 0.000 0.208 74 L C 2.573 179.349 176.870 -0.156 0.000 1.071 74 L CA 1.697 56.384 54.840 -0.255 0.000 0.745 74 L CB -0.707 41.105 42.059 -0.411 0.000 0.892 74 L HN 0.423 nan 8.230 nan 0.000 0.431 75 I N -0.414 120.076 120.570 -0.133 0.000 2.118 75 I HA -0.324 3.846 4.170 0.000 0.000 0.241 75 I C 2.445 178.522 176.117 -0.067 0.000 1.070 75 I CA 1.291 62.539 61.300 -0.085 0.000 1.327 75 I CB -0.582 37.377 38.000 -0.067 0.000 1.034 75 I HN 0.213 nan 8.210 nan 0.000 0.405 76 K N 0.928 121.287 120.400 -0.070 0.000 2.520 76 K HA -0.180 4.140 4.320 0.000 0.000 0.197 76 K C 1.399 177.968 176.600 -0.052 0.000 1.044 76 K CA 1.338 57.592 56.287 -0.055 0.000 0.938 76 K CB -0.197 32.269 32.500 -0.057 0.000 0.767 76 K HN 0.574 nan 8.250 nan 0.000 0.481 77 E N -0.732 119.431 120.200 -0.062 0.000 2.514 77 E HA 0.030 4.380 4.350 0.000 0.000 0.215 77 E C 0.341 176.918 176.600 -0.038 0.000 0.946 77 E CA -0.106 56.264 56.400 -0.049 0.000 1.038 77 E CB 0.726 30.390 29.700 -0.060 0.000 1.069 77 E HN -0.116 nan 8.360 nan 0.000 0.503 78 V N 2.967 122.855 119.914 -0.044 0.000 3.264 78 V HA -0.065 4.055 4.120 0.000 0.000 0.343 78 V C 0.315 176.395 176.094 -0.022 0.000 1.235 78 V CA 0.378 62.657 62.300 -0.034 0.000 1.439 78 V CB -1.896 29.902 31.823 -0.042 0.000 1.119 78 V HN 0.396 nan 8.190 nan 0.000 0.423 79 N N 1.254 119.943 118.700 -0.019 0.000 2.727 79 N HA -0.226 4.515 4.740 0.000 0.000 0.249 79 N C -0.004 175.498 175.510 -0.013 0.000 1.048 79 N CA 1.138 54.180 53.050 -0.013 0.000 0.714 79 N CB -0.587 37.895 38.487 -0.008 0.000 0.959 79 N HN 0.742 nan 8.380 nan 0.000 0.544 80 K N 0.000 120.390 120.400 -0.017 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 80 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543