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 2oct_1_B DATA FIRST_RESID 4 DATA SEQUENCE GAPSATQPAT AETQHIADQV RSQLEEKYNK KFPVFKAVSF KSQVVAGTNY DATA SEQUENCE FIKVHVGDED FVHLRVFQSL PHENKSLTLS NYQTNKAKHD ELTYF 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.918 174.900 0.031 0.000 0.946 4 G CA 0.000 45.123 45.100 0.038 0.000 0.502 5 A N 0.494 123.329 122.820 0.025 0.000 2.375 5 A HA 0.813 nan 4.320 nan 0.000 0.295 5 A C -2.606 174.989 177.584 0.018 0.000 1.066 5 A CA -1.775 50.274 52.037 0.019 0.000 0.722 5 A CB 1.884 20.894 19.000 0.017 0.000 1.206 5 A HN 0.342 8.507 8.150 0.025 0.000 0.435 6 P HA 0.080 nan 4.420 nan 0.000 0.264 6 P C -1.206 176.102 177.300 0.013 0.000 1.183 6 P CA -0.113 62.998 63.100 0.019 0.000 0.763 6 P CB 0.535 32.245 31.700 0.017 0.000 0.807 7 S N 4.398 120.109 115.700 0.018 0.000 2.650 7 S HA -0.135 nan 4.470 nan 0.000 0.251 7 S C 1.071 175.657 174.600 -0.024 0.000 1.325 7 S CA 0.078 58.279 58.200 0.002 0.000 0.967 7 S CB 0.138 63.345 63.200 0.012 0.000 1.000 7 S HN 0.206 8.536 8.310 0.035 0.000 0.584 8 A N 0.101 122.895 122.820 -0.044 0.000 2.304 8 A HA 0.466 4.787 4.320 0.001 0.000 0.271 8 A C -0.297 177.218 177.584 -0.116 0.000 1.091 8 A CA -0.403 51.595 52.037 -0.065 0.000 0.812 8 A CB -0.865 18.098 19.000 -0.061 0.000 1.056 8 A HN 0.536 nan 8.150 nan 0.000 0.489 9 T N 2.619 117.101 114.554 -0.120 0.000 2.829 9 T HA 0.240 4.591 4.350 0.001 0.000 0.293 9 T C 0.043 174.583 174.700 -0.268 0.000 0.970 9 T CA 0.672 62.666 62.100 -0.177 0.000 1.168 9 T CB -0.234 68.560 68.868 -0.123 0.000 0.911 9 T HN 0.594 nan 8.240 nan 0.000 0.535 10 Q N 3.918 123.417 119.800 -0.501 0.000 2.266 10 Q HA 0.391 4.731 4.340 0.001 0.000 0.261 10 Q C -2.446 173.207 176.000 -0.579 0.000 0.985 10 Q CA -2.474 52.948 55.803 -0.636 0.000 0.873 10 Q CB 1.478 29.579 28.738 -1.062 0.000 1.306 10 Q HN 0.366 nan 8.270 nan 0.000 0.447 11 P HA 0.066 nan 4.420 nan 0.000 0.275 11 P C -0.981 176.332 177.300 0.022 0.000 1.227 11 P CA -0.111 62.917 63.100 -0.120 0.000 0.781 11 P CB 0.609 32.273 31.700 -0.059 0.000 0.906 12 A N 3.177 126.066 122.820 0.115 0.000 2.520 12 A HA 0.427 4.748 4.320 0.001 0.000 0.235 12 A C 0.872 178.557 177.584 0.169 0.000 1.065 12 A CA 0.464 52.642 52.037 0.236 0.000 0.764 12 A CB -0.654 18.426 19.000 0.135 0.000 1.002 12 A HN 0.673 nan 8.150 nan 0.000 0.502 13 T N -1.661 112.998 114.554 0.175 0.000 2.841 13 T HA 0.641 4.992 4.350 0.001 0.000 0.276 13 T C 1.255 175.996 174.700 0.068 0.000 1.003 13 T CA -0.053 62.110 62.100 0.104 0.000 0.995 13 T CB 1.161 70.091 68.868 0.103 0.000 1.260 13 T HN 1.267 nan 8.240 nan 0.000 0.581 14 A N -0.321 122.527 122.820 0.048 0.000 1.972 14 A HA -0.059 4.262 4.320 0.001 0.000 0.219 14 A C 2.215 179.829 177.584 0.050 0.000 1.169 14 A CA 2.016 54.077 52.037 0.040 0.000 0.635 14 A CB -1.194 17.817 19.000 0.018 0.000 0.810 14 A HN 0.995 nan 8.150 nan 0.000 0.446 15 E N -0.623 119.596 120.200 0.032 0.000 2.047 15 E HA -0.147 4.204 4.350 0.001 0.000 0.191 15 E C 1.987 178.616 176.600 0.047 0.000 0.987 15 E CA 1.649 58.074 56.400 0.040 0.000 0.799 15 E CB -0.163 29.533 29.700 -0.006 0.000 0.752 15 E HN 0.591 nan 8.360 nan 0.000 0.449 16 T N 0.660 115.209 114.554 -0.009 0.000 2.721 16 T HA -0.262 4.088 4.350 0.001 0.000 0.268 16 T C 1.799 176.516 174.700 0.028 0.000 1.038 16 T CA 1.676 63.754 62.100 -0.036 0.000 1.145 16 T CB -0.296 68.577 68.868 0.009 0.000 0.858 16 T HN 0.142 nan 8.240 nan 0.000 0.459 17 Q N 0.443 120.282 119.800 0.065 0.000 2.119 17 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 17 Q C 2.013 178.089 176.000 0.127 0.000 0.972 17 Q CA 1.512 57.367 55.803 0.086 0.000 0.847 17 Q CB -0.544 28.244 28.738 0.082 0.000 0.903 17 Q HN 0.763 nan 8.270 nan 0.000 0.433 18 H N -0.439 118.643 119.070 0.020 0.000 2.352 18 H HA -0.114 4.442 4.556 0.001 0.000 0.299 18 H C 1.823 177.165 175.328 0.024 0.000 1.097 18 H CA 1.675 57.734 56.048 0.019 0.000 1.311 18 H CB 0.083 29.847 29.762 0.003 0.000 1.377 18 H HN 0.334 nan 8.280 nan 0.000 0.504 19 I N 0.732 121.286 120.570 -0.027 0.000 2.226 19 I HA -0.252 3.918 4.170 0.001 0.000 0.245 19 I C 2.992 179.104 176.117 -0.008 0.000 1.100 19 I CA 1.015 62.270 61.300 -0.074 0.000 1.374 19 I CB -0.394 37.579 38.000 -0.044 0.000 1.057 19 I HN 0.274 nan 8.210 nan 0.000 0.413 20 A N 0.546 123.409 122.820 0.071 0.000 1.933 20 A HA -0.226 4.094 4.320 0.001 0.000 0.218 20 A C 1.939 179.670 177.584 0.245 0.000 1.175 20 A CA 1.974 54.151 52.037 0.234 0.000 0.628 20 A CB -0.572 18.543 19.000 0.192 0.000 0.814 20 A HN 0.356 nan 8.150 nan 0.000 0.444 21 D N -0.661 119.807 120.400 0.114 0.000 2.123 21 D HA -0.202 4.438 4.640 0.001 0.000 0.196 21 D C 2.045 178.308 176.300 -0.060 0.000 0.992 21 D CA 1.586 55.610 54.000 0.040 0.000 0.833 21 D CB -0.434 40.386 40.800 0.034 0.000 0.954 21 D HN 0.744 nan 8.370 nan 0.000 0.455 22 Q N 0.810 120.545 119.800 -0.108 0.000 2.050 22 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 22 Q C 2.130 178.080 176.000 -0.085 0.000 0.980 22 Q CA 1.262 56.992 55.803 -0.122 0.000 0.840 22 Q CB 0.052 28.690 28.738 -0.165 0.000 0.898 22 Q HN 0.092 nan 8.270 nan 0.000 0.424 23 V N 1.319 121.209 119.914 -0.041 0.000 2.407 23 V HA -0.248 3.873 4.120 0.001 0.000 0.248 23 V C 2.592 178.586 176.094 -0.166 0.000 1.055 23 V CA 2.066 64.358 62.300 -0.014 0.000 1.049 23 V CB -0.793 31.102 31.823 0.119 0.000 0.662 23 V HN 0.407 nan 8.190 nan 0.000 0.455 24 R N 0.178 120.423 120.500 -0.424 0.000 2.103 24 R HA -0.187 4.154 4.340 0.001 0.000 0.242 24 R C 2.450 178.574 176.300 -0.294 0.000 1.142 24 R CA 2.109 57.770 56.100 -0.732 0.000 0.960 24 R CB -0.292 29.509 30.300 -0.832 0.000 0.858 24 R HN 0.531 nan 8.270 nan 0.000 0.439 25 S N 0.705 116.294 115.700 -0.186 0.000 2.368 25 S HA -0.153 4.317 4.470 0.001 0.000 0.224 25 S C 1.835 176.376 174.600 -0.099 0.000 1.029 25 S CA 1.276 59.407 58.200 -0.117 0.000 0.988 25 S CB -0.144 63.004 63.200 -0.087 0.000 0.838 25 S HN 0.460 nan 8.310 nan 0.000 0.462 26 Q N 0.682 120.432 119.800 -0.083 0.000 2.084 26 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 26 Q C 2.164 178.127 176.000 -0.062 0.000 0.978 26 Q CA 1.054 56.815 55.803 -0.069 0.000 0.844 26 Q CB -0.416 28.313 28.738 -0.016 0.000 0.898 26 Q HN 0.478 nan 8.270 nan 0.000 0.426 27 L N 0.409 121.646 121.223 0.023 0.000 2.093 27 L HA -0.183 4.158 4.340 0.001 0.000 0.208 27 L C 2.461 179.350 176.870 0.032 0.000 1.085 27 L CA 1.143 56.072 54.840 0.149 0.000 0.755 27 L CB -0.385 41.811 42.059 0.228 0.000 0.904 27 L HN 0.315 nan 8.230 nan 0.000 0.435 28 E N 0.514 120.685 120.200 -0.049 0.000 2.047 28 E HA -0.275 4.076 4.350 0.001 0.000 0.191 28 E C 2.104 178.646 176.600 -0.096 0.000 0.987 28 E CA 1.368 57.720 56.400 -0.079 0.000 0.799 28 E CB 0.105 29.752 29.700 -0.088 0.000 0.752 28 E HN 0.431 nan 8.360 nan 0.000 0.449 29 E N 0.026 120.155 120.200 -0.119 0.000 2.047 29 E HA -0.158 4.192 4.350 0.001 0.000 0.191 29 E C 1.755 178.233 176.600 -0.203 0.000 0.987 29 E CA 1.189 57.508 56.400 -0.136 0.000 0.799 29 E CB 0.210 29.835 29.700 -0.124 0.000 0.752 29 E HN 0.098 nan 8.360 nan 0.000 0.449 30 K N -1.001 119.182 120.400 -0.361 0.000 2.334 30 K HA 0.009 4.330 4.320 0.001 0.000 0.195 30 K C 0.561 176.777 176.600 -0.641 0.000 1.045 30 K CA 0.370 56.299 56.287 -0.597 0.000 1.004 30 K CB 0.518 32.448 32.500 -0.949 0.000 0.837 30 K HN 0.207 nan 8.250 nan 0.000 0.510 31 Y N 0.531 120.824 120.300 -0.011 0.000 2.641 31 Y HA 0.221 4.772 4.550 0.001 0.000 0.248 31 Y C 0.287 176.170 175.900 -0.029 0.000 1.170 31 Y CA -1.305 56.790 58.100 -0.008 0.000 1.201 31 Y CB -0.239 38.230 38.460 0.014 0.000 1.232 31 Y HN 0.069 nan 8.280 nan 0.000 0.537 32 N N 1.932 120.645 118.700 0.022 0.000 2.701 32 N HA -0.235 4.506 4.740 0.001 0.000 0.250 32 N C -0.755 174.717 175.510 -0.063 0.000 1.046 32 N CA 0.600 53.631 53.050 -0.031 0.000 0.733 32 N CB -0.360 38.110 38.487 -0.028 0.000 0.973 32 N HN 0.368 nan 8.380 nan 0.000 0.541 33 K N 1.384 121.742 120.400 -0.071 0.000 2.248 33 K HA 0.251 4.572 4.320 0.001 0.000 0.281 33 K C 0.050 176.402 176.600 -0.413 0.000 1.054 33 K CA -0.096 56.059 56.287 -0.219 0.000 0.903 33 K CB 1.200 33.652 32.500 -0.080 0.000 1.077 33 K HN 0.141 nan 8.250 nan 0.000 0.474 34 K N 2.811 122.873 120.400 -0.564 0.000 2.259 34 K HA 0.519 4.839 4.320 0.001 0.000 0.252 34 K C -0.794 175.371 176.600 -0.726 0.000 0.936 34 K CA -0.686 55.318 56.287 -0.471 0.000 0.810 34 K CB 1.249 33.614 32.500 -0.224 0.000 1.143 34 K HN 0.257 nan 8.250 nan 0.000 0.427 35 F N 1.082 121.058 119.950 0.044 0.000 2.599 35 F HA 0.308 4.836 4.527 0.001 0.000 0.311 35 F C -1.377 174.472 175.800 0.080 0.000 1.076 35 F CA -1.777 56.281 58.000 0.097 0.000 0.937 35 F CB 1.178 40.309 39.000 0.217 0.000 1.282 35 F HN 0.419 nan 8.300 nan 0.000 0.460 36 P HA 0.086 nan 4.420 nan 0.000 0.227 36 P C -0.237 177.162 177.300 0.166 0.000 1.161 36 P CA 0.710 63.905 63.100 0.159 0.000 0.788 36 P CB 1.184 32.955 31.700 0.118 0.000 0.822 37 V N -1.077 118.969 119.914 0.220 0.000 3.216 37 V HA 0.603 4.724 4.120 0.001 0.000 0.302 37 V C -2.038 174.215 176.094 0.265 0.000 1.286 37 V CA -0.936 61.476 62.300 0.186 0.000 1.048 37 V CB 2.670 34.555 31.823 0.104 0.000 1.081 37 V HN -0.159 nan 8.190 nan 0.000 0.442 38 F N 3.718 123.674 119.950 0.009 0.000 2.946 38 F HA 0.605 5.132 4.527 0.001 0.000 0.375 38 F C -0.530 175.248 175.800 -0.037 0.000 1.320 38 F CA -0.634 57.336 58.000 -0.049 0.000 1.181 38 F CB 0.695 39.683 39.000 -0.021 0.000 2.051 38 F HN 0.307 nan 8.300 nan 0.000 0.622 39 K N 2.668 122.986 120.400 -0.137 0.000 2.316 39 K HA 0.707 5.028 4.320 0.001 0.000 0.267 39 K C -0.192 176.320 176.600 -0.147 0.000 1.025 39 K CA -0.388 55.849 56.287 -0.083 0.000 0.896 39 K CB 1.335 33.810 32.500 -0.042 0.000 1.124 39 K HN 0.407 nan 8.250 nan 0.000 0.451 40 A N 2.916 125.679 122.820 -0.096 0.000 2.520 40 A HA 0.153 4.474 4.320 0.001 0.000 0.245 40 A C 0.785 178.345 177.584 -0.041 0.000 1.072 40 A CA -0.109 51.880 52.037 -0.081 0.000 0.761 40 A CB 0.253 19.245 19.000 -0.013 0.000 1.004 40 A HN 0.555 nan 8.150 nan 0.000 0.499 41 V N 1.826 121.715 119.914 -0.043 0.000 2.911 41 V HA 0.184 4.305 4.120 0.001 0.000 0.237 41 V C 0.916 177.012 176.094 0.004 0.000 1.156 41 V CA 1.642 63.926 62.300 -0.027 0.000 1.180 41 V CB -0.001 31.790 31.823 -0.054 0.000 0.932 41 V HN 1.238 nan 8.190 nan 0.000 0.483 42 S N 0.075 115.792 115.700 0.028 0.000 2.615 42 S HA 0.723 5.193 4.470 0.001 0.000 0.268 42 S C -1.214 173.458 174.600 0.120 0.000 1.146 42 S CA -0.705 57.501 58.200 0.011 0.000 0.818 42 S CB 2.176 65.334 63.200 -0.070 0.000 1.111 42 S HN 0.549 nan 8.310 nan 0.000 0.465 43 F N -1.357 118.575 119.950 -0.030 0.000 2.711 43 F HA 0.884 5.412 4.527 0.001 0.000 0.313 43 F C -1.383 174.404 175.800 -0.021 0.000 1.141 43 F CA -1.062 56.922 58.000 -0.027 0.000 0.941 43 F CB 1.183 40.171 39.000 -0.021 0.000 1.349 43 F HN 0.726 nan 8.300 nan 0.000 0.464 44 K N 1.017 121.543 120.400 0.210 0.000 2.385 44 K HA 0.687 5.007 4.320 0.001 0.000 0.248 44 K C -1.218 175.534 176.600 0.252 0.000 0.955 44 K CA -1.006 55.358 56.287 0.128 0.000 0.816 44 K CB 2.454 34.980 32.500 0.042 0.000 1.250 44 K HN 0.895 nan 8.250 nan 0.000 0.434 45 S N 1.943 117.761 115.700 0.197 0.000 2.621 45 S HA 0.299 4.769 4.470 0.001 0.000 0.302 45 S C -0.615 174.029 174.600 0.073 0.000 1.093 45 S CA -0.814 57.474 58.200 0.146 0.000 1.017 45 S CB 1.742 65.034 63.200 0.153 0.000 1.077 45 S HN 0.338 nan 8.310 nan 0.000 0.517 46 Q N 1.508 121.336 119.800 0.046 0.000 2.263 46 Q HA 0.443 4.783 4.340 0.001 0.000 0.266 46 Q C -1.128 174.882 176.000 0.017 0.000 1.002 46 Q CA -0.466 55.352 55.803 0.025 0.000 0.790 46 Q CB 1.733 30.480 28.738 0.014 0.000 1.272 46 Q HN 0.226 nan 8.270 nan 0.000 0.435 47 V N 3.720 123.648 119.914 0.024 0.000 2.655 47 V HA 0.191 4.312 4.120 0.001 0.000 0.300 47 V C -0.096 176.012 176.094 0.023 0.000 1.044 47 V CA -0.024 62.291 62.300 0.025 0.000 1.095 47 V CB 1.183 33.026 31.823 0.034 0.000 0.952 47 V HN 0.555 nan 8.190 nan 0.000 0.485 48 V N 3.972 123.897 119.914 0.018 0.000 2.487 48 V HA 0.873 4.994 4.120 0.001 0.000 0.298 48 V C 0.043 176.194 176.094 0.095 0.000 1.028 48 V CA -0.346 61.968 62.300 0.023 0.000 0.860 48 V CB 1.558 33.329 31.823 -0.086 0.000 0.991 48 V HN 1.053 nan 8.190 nan 0.000 0.427 49 A N 3.398 126.341 122.820 0.205 0.000 2.485 49 A HA 0.950 5.270 4.320 0.001 0.000 0.285 49 A C -0.170 177.535 177.584 0.203 0.000 1.045 49 A CA 0.250 52.389 52.037 0.171 0.000 0.792 49 A CB 1.454 20.507 19.000 0.088 0.000 1.307 49 A HN 1.562 nan 8.150 nan 0.000 0.406 50 G N 0.007 108.912 108.800 0.175 0.000 2.348 50 G HA2 0.608 4.569 3.960 0.001 0.000 0.296 50 G HA3 0.608 4.569 3.960 0.001 0.000 0.296 50 G C -1.043 173.766 174.900 -0.151 0.000 1.258 50 G CA 0.059 45.065 45.100 -0.157 0.000 0.868 50 G HN 0.894 nan 8.290 nan 0.000 0.488 51 T N 1.568 115.865 114.554 -0.428 0.000 2.792 51 T HA 0.549 4.900 4.350 0.001 0.000 0.280 51 T C -0.468 173.999 174.700 -0.388 0.000 0.990 51 T CA -0.580 61.286 62.100 -0.389 0.000 0.960 51 T CB 1.338 69.876 68.868 -0.549 0.000 0.939 51 T HN 0.373 nan 8.240 nan 0.000 0.439 52 N N 1.876 120.453 118.700 -0.206 0.000 2.472 52 N HA 0.345 5.086 4.740 0.001 0.000 0.277 52 N C -1.301 173.930 175.510 -0.465 0.000 1.081 52 N CA -0.208 52.723 53.050 -0.199 0.000 0.973 52 N CB 0.465 38.912 38.487 -0.066 0.000 1.105 52 N HN 0.497 nan 8.380 nan 0.000 0.470 53 Y N 1.743 121.895 120.300 -0.245 0.000 2.352 53 Y HA 0.415 4.966 4.550 0.001 0.000 0.339 53 Y C -0.358 175.295 175.900 -0.411 0.000 0.992 53 Y CA -0.627 57.362 58.100 -0.186 0.000 1.100 53 Y CB 0.854 39.253 38.460 -0.102 0.000 1.192 53 Y HN 0.341 nan 8.280 nan 0.000 0.458 54 F N 4.582 124.615 119.950 0.138 0.000 2.361 54 F HA 0.559 5.087 4.527 0.000 0.000 0.364 54 F C -0.315 175.545 175.800 0.100 0.000 1.117 54 F CA -0.641 57.413 58.000 0.091 0.000 1.071 54 F CB 0.699 39.731 39.000 0.052 0.000 1.188 54 F HN 0.184 nan 8.300 nan 0.000 0.464 55 I N 3.536 124.233 120.570 0.211 0.000 2.466 55 I HA 0.305 4.476 4.170 0.001 0.000 0.289 55 I C -0.436 175.722 176.117 0.068 0.000 1.026 55 I CA -0.999 60.371 61.300 0.117 0.000 1.078 55 I CB 2.131 40.184 38.000 0.088 0.000 1.249 55 I HN 0.441 nan 8.210 nan 0.000 0.429 56 K N 6.083 126.478 120.400 -0.010 0.000 2.248 56 K HA 0.587 4.908 4.320 0.001 0.000 0.281 56 K C -1.412 175.310 176.600 0.204 0.000 1.054 56 K CA -0.336 55.971 56.287 0.034 0.000 0.903 56 K CB 1.202 33.666 32.500 -0.061 0.000 1.077 56 K HN 0.447 nan 8.250 nan 0.000 0.474 57 V N 4.231 124.325 119.914 0.300 0.000 2.487 57 V HA 0.129 4.250 4.120 0.001 0.000 0.298 57 V C -0.585 175.672 176.094 0.272 0.000 1.028 57 V CA -0.997 61.440 62.300 0.228 0.000 0.860 57 V CB 1.131 33.028 31.823 0.124 0.000 0.991 57 V HN 0.794 nan 8.190 nan 0.000 0.427 58 H N 4.266 123.355 119.070 0.030 0.000 2.767 58 H HA 0.408 4.965 4.556 0.001 0.000 0.316 58 H C 0.413 175.556 175.328 -0.308 0.000 1.059 58 H CA 0.115 55.914 56.048 -0.415 0.000 1.461 58 H CB 1.626 31.197 29.762 -0.319 0.000 1.475 58 H HN 0.451 nan 8.280 nan 0.000 0.531 59 V N 2.169 121.607 119.914 -0.794 0.000 3.159 59 V HA 0.603 4.724 4.120 0.001 0.000 0.333 59 V C 0.568 176.293 176.094 -0.615 0.000 1.424 59 V CA 0.243 62.226 62.300 -0.529 0.000 1.125 59 V CB -0.425 31.238 31.823 -0.266 0.000 1.075 59 V HN 1.101 nan 8.190 nan 0.000 0.482 60 G N -0.300 107.823 108.800 -1.127 0.000 2.697 60 G HA2 0.234 4.195 3.960 0.001 0.000 0.684 60 G HA3 0.234 4.195 3.960 0.001 0.000 0.684 60 G C -0.506 174.225 174.900 -0.281 0.000 1.274 60 G CA -0.165 44.561 45.100 -0.624 0.000 0.806 60 G HN 0.485 nan 8.290 nan 0.000 0.644 61 D N -0.329 120.067 120.400 -0.008 0.000 3.740 61 D HA -0.238 4.403 4.640 0.001 0.000 0.147 61 D C 1.150 177.531 176.300 0.135 0.000 0.885 61 D CA 1.378 55.420 54.000 0.070 0.000 1.051 61 D CB -0.569 40.238 40.800 0.012 0.000 0.480 61 D HN 0.767 nan 8.370 nan 0.000 0.469 62 E N 1.807 122.062 120.200 0.093 0.000 2.465 62 E HA -0.025 4.326 4.350 0.001 0.000 0.191 62 E C -0.682 176.047 176.600 0.215 0.000 1.053 62 E CA 0.065 56.573 56.400 0.181 0.000 0.869 62 E CB 0.131 29.915 29.700 0.141 0.000 0.977 62 E HN 0.220 nan 8.360 nan 0.000 0.483 63 D N 0.237 120.633 120.400 -0.006 0.000 2.198 63 D HA 0.268 4.908 4.640 0.001 0.000 0.245 63 D C -0.538 175.619 176.300 -0.239 0.000 1.079 63 D CA 0.040 54.020 54.000 -0.034 0.000 0.854 63 D CB 0.686 41.422 40.800 -0.108 0.000 1.148 63 D HN -0.051 nan 8.370 nan 0.000 0.456 64 F N 0.128 120.108 119.950 0.049 0.000 2.629 64 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 64 F C 0.143 175.976 175.800 0.055 0.000 1.081 64 F CA -1.137 56.912 58.000 0.083 0.000 0.954 64 F CB 1.623 40.705 39.000 0.136 0.000 1.337 64 F HN 0.074 nan 8.300 nan 0.000 0.474 65 V N -1.375 118.716 119.914 0.295 0.000 3.040 65 V HA 0.697 4.818 4.120 0.001 0.000 0.312 65 V C -1.499 174.853 176.094 0.429 0.000 1.115 65 V CA -0.665 61.775 62.300 0.232 0.000 0.998 65 V CB 1.965 33.868 31.823 0.135 0.000 1.042 65 V HN 0.727 nan 8.190 nan 0.000 0.433 66 H N 2.457 121.623 119.070 0.161 0.000 2.466 66 H HA 0.793 5.351 4.556 0.003 0.000 0.338 66 H C -0.600 174.943 175.328 0.358 0.000 1.091 66 H CA -0.919 55.270 56.048 0.234 0.000 1.207 66 H CB 1.621 31.499 29.762 0.193 0.000 1.466 66 H HN 0.731 nan 8.280 nan 0.000 0.493 67 L N 2.276 123.784 121.223 0.475 0.000 2.334 67 L HA 0.562 4.902 4.340 0.001 0.000 0.273 67 L C 0.422 177.484 176.870 0.321 0.000 1.013 67 L CA -0.886 54.197 54.840 0.406 0.000 0.816 67 L CB 1.846 44.027 42.059 0.204 0.000 1.278 67 L HN 0.363 nan 8.230 nan 0.000 0.431 68 R N 2.308 122.898 120.500 0.150 0.000 2.288 68 R HA 0.661 5.001 4.340 0.001 0.000 0.326 68 R C -1.854 174.333 176.300 -0.187 0.000 0.959 68 R CA -0.395 55.479 56.100 -0.376 0.000 0.834 68 R CB 1.447 31.318 30.300 -0.715 0.000 1.157 68 R HN 0.478 nan 8.270 nan 0.000 0.470 69 V N 5.996 125.810 119.914 -0.167 0.000 2.540 69 V HA 0.416 4.536 4.120 0.001 0.000 0.302 69 V C -0.809 175.311 176.094 0.044 0.000 1.035 69 V CA -0.796 61.499 62.300 -0.009 0.000 0.873 69 V CB 1.670 33.515 31.823 0.037 0.000 0.992 69 V HN 0.667 nan 8.190 nan 0.000 0.428 70 F N 3.802 123.713 119.950 -0.065 0.000 2.420 70 F HA 0.568 5.098 4.527 0.006 0.000 0.342 70 F C 0.135 175.935 175.800 -0.001 0.000 1.113 70 F CA -0.101 57.865 58.000 -0.056 0.000 1.059 70 F CB 1.360 40.320 39.000 -0.066 0.000 1.128 70 F HN 0.519 nan 8.300 nan 0.000 0.475 71 Q N 5.191 124.516 119.800 -0.792 0.000 2.357 71 Q HA 0.274 4.615 4.340 0.001 0.000 0.266 71 Q C -0.846 174.558 176.000 -0.993 0.000 1.021 71 Q CA -0.603 54.838 55.803 -0.603 0.000 0.784 71 Q CB 1.599 30.219 28.738 -0.196 0.000 1.243 71 Q HN 0.757 nan 8.270 nan 0.000 0.465 72 S N 3.438 118.737 115.700 -0.669 0.000 2.592 72 S HA 0.341 4.812 4.470 0.001 0.000 0.271 72 S C 0.322 174.782 174.600 -0.234 0.000 1.326 72 S CA -0.540 57.433 58.200 -0.379 0.000 1.024 72 S CB 0.401 63.615 63.200 0.022 0.000 0.921 72 S HN 0.663 nan 8.310 nan 0.000 0.527 73 L N 4.389 125.525 121.223 -0.145 0.000 2.483 73 L HA 0.234 4.575 4.340 0.001 0.000 0.277 73 L C -1.404 175.444 176.870 -0.036 0.000 1.248 73 L CA -1.344 53.435 54.840 -0.102 0.000 0.825 73 L CB -0.164 41.870 42.059 -0.043 0.000 1.096 73 L HN 0.611 nan 8.230 nan 0.000 0.512 74 P HA 0.055 nan 4.420 nan 0.000 0.277 74 P C -0.011 177.283 177.300 -0.010 0.000 1.276 74 P CA -0.235 62.878 63.100 0.022 0.000 0.788 74 P CB 0.437 32.171 31.700 0.055 0.000 1.114 75 H N -0.677 118.387 119.070 -0.010 0.000 2.456 75 H HA -0.116 4.440 4.556 0.001 0.000 0.296 75 H C 1.715 177.037 175.328 -0.010 0.000 1.079 75 H CA 1.865 57.907 56.048 -0.009 0.000 1.322 75 H CB -0.013 29.748 29.762 -0.002 0.000 1.388 75 H HN 0.522 nan 8.280 nan 0.000 0.538 76 E N 0.644 120.902 120.200 0.097 0.000 2.479 76 E HA -0.081 4.270 4.350 0.001 0.000 0.193 76 E C -0.031 176.579 176.600 0.016 0.000 1.049 76 E CA -0.133 56.297 56.400 0.050 0.000 0.870 76 E CB -0.342 29.383 29.700 0.042 0.000 0.944 76 E HN 0.465 nan 8.360 nan 0.000 0.492 77 N N 1.629 120.328 118.700 -0.002 0.000 2.475 77 N HA -0.029 4.712 4.740 0.001 0.000 0.267 77 N C 0.197 175.688 175.510 -0.031 0.000 1.169 77 N CA -0.029 53.009 53.050 -0.020 0.000 0.947 77 N CB 0.605 39.071 38.487 -0.036 0.000 1.061 77 N HN -0.093 nan 8.380 nan 0.000 0.466 78 K N 1.314 121.700 120.400 -0.024 0.000 2.374 78 K HA 0.044 4.364 4.320 0.001 0.000 0.202 78 K C 0.245 176.827 176.600 -0.031 0.000 1.040 78 K CA -0.098 56.170 56.287 -0.031 0.000 1.085 78 K CB 0.333 32.819 32.500 -0.022 0.000 0.873 78 K HN 0.634 nan 8.250 nan 0.000 0.539 79 S N 1.009 116.695 115.700 -0.023 0.000 2.565 79 S HA 0.522 4.993 4.470 0.001 0.000 0.276 79 S C 0.153 174.743 174.600 -0.017 0.000 1.326 79 S CA -0.567 57.626 58.200 -0.012 0.000 1.045 79 S CB 0.702 63.904 63.200 0.002 0.000 0.918 79 S HN 0.116 nan 8.310 nan 0.000 0.505 80 L N 1.883 123.105 121.223 -0.002 0.000 2.350 80 L HA 0.594 4.935 4.340 0.001 0.000 0.260 80 L C -0.281 176.619 176.870 0.050 0.000 1.015 80 L CA -0.811 54.035 54.840 0.009 0.000 0.821 80 L CB 2.615 44.672 42.059 -0.004 0.000 1.370 80 L HN 0.639 nan 8.230 nan 0.000 0.416 81 T N 2.292 116.901 114.554 0.092 0.000 2.809 81 T HA 0.364 4.715 4.350 0.001 0.000 0.284 81 T C -0.602 174.151 174.700 0.087 0.000 0.992 81 T CA -0.361 61.800 62.100 0.101 0.000 0.957 81 T CB 1.355 70.311 68.868 0.146 0.000 0.942 81 T HN 0.258 nan 8.240 nan 0.000 0.439 82 L N 3.926 125.191 121.223 0.070 0.000 2.515 82 L HA 0.283 4.624 4.340 0.001 0.000 0.281 82 L C 1.223 178.145 176.870 0.087 0.000 1.131 82 L CA 0.786 55.675 54.840 0.082 0.000 0.905 82 L CB 0.053 42.166 42.059 0.090 0.000 1.246 82 L HN 0.625 nan 8.230 nan 0.000 0.463 83 S N 3.298 119.034 115.700 0.059 0.000 2.421 83 S HA 0.154 4.624 4.470 0.001 0.000 0.224 83 S C 0.652 175.287 174.600 0.058 0.000 1.035 83 S CA 0.377 58.593 58.200 0.027 0.000 0.953 83 S CB -0.135 63.039 63.200 -0.044 0.000 0.810 83 S HN 0.794 nan 8.310 nan 0.000 0.497 84 N N -0.962 117.812 118.700 0.124 0.000 3.261 84 N HA 0.369 5.110 4.740 0.001 0.000 0.248 84 N C -2.093 173.671 175.510 0.423 0.000 1.498 84 N CA -0.626 52.541 53.050 0.195 0.000 0.884 84 N CB 1.179 39.780 38.487 0.190 0.000 1.428 84 N HN 0.173 nan 8.380 nan 0.000 0.517 85 Y N -1.707 118.784 120.300 0.318 0.000 2.677 85 Y HA 0.551 5.101 4.550 0.001 0.000 0.334 85 Y C -1.648 174.228 175.900 -0.039 0.000 1.196 85 Y CA -0.864 57.374 58.100 0.229 0.000 1.059 85 Y CB 0.843 39.382 38.460 0.131 0.000 1.315 85 Y HN 0.320 nan 8.280 nan 0.000 0.455 86 Q N 1.865 121.655 119.800 -0.016 0.000 2.340 86 Q HA 0.510 4.851 4.340 0.001 0.000 0.268 86 Q C -0.785 175.251 176.000 0.059 0.000 1.031 86 Q CA -1.104 54.596 55.803 -0.172 0.000 0.804 86 Q CB 2.698 31.146 28.738 -0.484 0.000 1.286 86 Q HN 0.853 nan 8.270 nan 0.000 0.448 87 T N -0.818 113.781 114.554 0.075 0.000 2.849 87 T HA 0.190 4.541 4.350 0.001 0.000 0.284 87 T C 0.421 175.122 174.700 0.001 0.000 1.004 87 T CA -0.559 61.591 62.100 0.083 0.000 1.021 87 T CB 0.335 69.255 68.868 0.086 0.000 1.013 87 T HN 0.841 nan 8.240 nan 0.000 0.527 88 N N 0.450 119.163 118.700 0.021 0.000 2.714 88 N HA -0.149 4.591 4.740 0.001 0.000 0.252 88 N C -0.719 174.786 175.510 -0.007 0.000 1.014 88 N CA 0.389 53.447 53.050 0.014 0.000 0.735 88 N CB -0.438 38.051 38.487 0.004 0.000 0.924 88 N HN 0.370 nan 8.380 nan 0.000 0.540 89 K N 0.538 120.936 120.400 -0.005 0.000 2.098 89 K HA 0.730 5.051 4.320 0.001 0.000 0.257 89 K C 0.172 176.814 176.600 0.070 0.000 0.999 89 K CA -0.294 55.946 56.287 -0.077 0.000 0.924 89 K CB 1.265 33.605 32.500 -0.267 0.000 1.028 89 K HN 0.244 nan 8.250 nan 0.000 0.466 90 A N 0.865 123.668 122.820 -0.027 0.000 2.313 90 A HA 0.368 4.689 4.320 0.001 0.000 0.323 90 A C 1.077 178.420 177.584 -0.400 0.000 1.133 90 A CA -0.369 51.655 52.037 -0.021 0.000 0.847 90 A CB 0.844 19.843 19.000 -0.003 0.000 1.308 90 A HN 0.708 nan 8.150 nan 0.000 0.475 91 K N -0.336 119.690 120.400 -0.624 0.000 2.063 91 K HA -0.178 4.142 4.320 0.001 0.000 0.208 91 K C 0.885 176.989 176.600 -0.828 0.000 1.048 91 K CA 2.426 57.911 56.287 -1.335 0.000 0.928 91 K CB -0.328 31.652 32.500 -0.867 0.000 0.713 91 K HN 0.847 nan 8.250 nan 0.000 0.442 92 H N 0.329 119.253 119.070 -0.244 0.000 2.529 92 H HA 0.162 4.719 4.556 0.001 0.000 0.277 92 H C -0.551 174.733 175.328 -0.074 0.000 1.004 92 H CA -0.433 55.535 56.048 -0.134 0.000 1.167 92 H CB 0.238 29.953 29.762 -0.078 0.000 1.445 92 H HN 0.210 nan 8.280 nan 0.000 0.554 93 D N 1.672 122.068 120.400 -0.007 0.000 2.506 93 D HA -0.070 4.571 4.640 0.001 0.000 0.234 93 D C 0.576 176.958 176.300 0.138 0.000 1.143 93 D CA 0.399 54.428 54.000 0.049 0.000 0.871 93 D CB 0.654 41.444 40.800 -0.018 0.000 1.190 93 D HN 0.361 nan 8.370 nan 0.000 0.459 94 E N 1.027 121.301 120.200 0.123 0.000 2.392 94 E HA 0.056 4.406 4.350 0.001 0.000 0.264 94 E C -0.234 176.500 176.600 0.222 0.000 1.024 94 E CA -0.202 56.275 56.400 0.129 0.000 0.903 94 E CB 0.439 30.188 29.700 0.081 0.000 0.963 94 E HN 0.314 nan 8.360 nan 0.000 0.432 95 L N 5.165 126.466 121.223 0.131 0.000 2.451 95 L HA 0.126 4.466 4.340 0.001 0.000 0.272 95 L C 0.101 177.036 176.870 0.107 0.000 1.258 95 L CA -0.241 54.666 54.840 0.111 0.000 1.132 95 L CB -0.961 41.106 42.059 0.013 0.000 1.361 95 L HN 0.562 nan 8.230 nan 0.000 0.438 96 T N -1.482 113.183 114.554 0.186 0.000 2.909 96 T HA 0.201 4.552 4.350 0.001 0.000 0.286 96 T C -0.210 174.541 174.700 0.087 0.000 1.002 96 T CA -0.663 61.500 62.100 0.104 0.000 1.074 96 T CB 1.103 70.046 68.868 0.125 0.000 0.984 96 T HN 0.227 nan 8.240 nan 0.000 0.495 97 Y N 3.499 123.645 120.300 -0.257 0.000 2.788 97 Y HA 0.365 4.915 4.550 0.000 0.000 0.341 97 Y C -0.380 175.558 175.900 0.063 0.000 1.258 97 Y CA -0.174 57.645 58.100 -0.468 0.000 1.503 97 Y CB 0.002 38.264 38.460 -0.331 0.000 1.325 97 Y HN 0.749 nan 8.280 nan 0.000 0.614 98 F N 0.000 119.605 119.950 -0.575 0.000 2.286 98 F HA 0.000 4.528 4.527 0.001 0.000 0.279 98 F CA 0.000 57.807 58.000 -0.322 0.000 1.383 98 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574