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 1bcp_1_K DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 3.735 123.649 119.914 0.000 0.000 3.214 2 V HA 0.443 4.563 4.120 0.000 0.000 0.306 2 V C -1.236 174.853 176.094 -0.008 0.000 1.078 2 V CA -1.129 61.150 62.300 -0.035 0.000 1.077 2 V CB 1.668 33.429 31.823 -0.103 0.000 1.121 2 V HN 0.560 nan 8.190 nan 0.000 0.468 3 P HA 0.095 nan 4.420 nan 0.000 0.245 3 P C -0.935 176.500 177.300 0.224 0.000 1.199 3 P CA 0.726 63.901 63.100 0.126 0.000 0.807 3 P CB 0.305 32.135 31.700 0.217 0.000 1.002 4 Y N -3.533 116.780 120.300 0.021 0.000 2.581 4 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 4 Y C -0.666 175.245 175.900 0.019 0.000 1.108 4 Y CA -2.062 56.050 58.100 0.020 0.000 1.033 4 Y CB 0.346 38.813 38.460 0.013 0.000 1.318 4 Y HN -0.422 nan 8.280 nan 0.000 0.459 5 V N 4.301 124.286 119.914 0.119 0.000 2.617 5 V HA 0.021 4.141 4.120 0.000 0.000 0.304 5 V C 0.219 176.305 176.094 -0.014 0.000 1.040 5 V CA 0.276 62.607 62.300 0.051 0.000 1.149 5 V CB 0.022 31.919 31.823 0.123 0.000 0.914 5 V HN 0.633 nan 8.190 nan 0.000 0.487 6 L N 5.926 127.094 121.223 -0.093 0.000 2.307 6 L HA 0.562 4.902 4.340 0.000 0.000 0.284 6 L C -0.403 176.352 176.870 -0.192 0.000 1.023 6 L CA -0.767 53.993 54.840 -0.133 0.000 0.810 6 L CB 1.704 43.671 42.059 -0.153 0.000 1.231 6 L HN 0.293 nan 8.230 nan 0.000 0.423 7 V N 3.755 123.513 119.914 -0.259 0.000 2.370 7 V HA 0.346 4.466 4.120 0.000 0.000 0.279 7 V C 0.097 176.027 176.094 -0.272 0.000 1.029 7 V CA -0.750 61.274 62.300 -0.460 0.000 0.870 7 V CB 1.438 32.909 31.823 -0.586 0.000 0.984 7 V HN 0.610 nan 8.190 nan 0.000 0.451 8 K N 2.914 123.175 120.400 -0.232 0.000 2.182 8 K HA 0.621 4.941 4.320 0.000 0.000 0.262 8 K C -0.219 176.308 176.600 -0.123 0.000 0.957 8 K CA -0.434 55.770 56.287 -0.137 0.000 0.842 8 K CB 2.231 34.672 32.500 -0.100 0.000 1.099 8 K HN 0.583 nan 8.250 nan 0.000 0.438 9 T N 1.480 115.983 114.554 -0.084 0.000 2.950 9 T HA 0.185 4.535 4.350 0.000 0.000 0.288 9 T C 0.550 175.228 174.700 -0.036 0.000 1.035 9 T CA -0.492 61.572 62.100 -0.061 0.000 1.028 9 T CB 0.539 69.375 68.868 -0.054 0.000 1.109 9 T HN 0.650 nan 8.240 nan 0.000 0.514 10 N N 1.157 119.843 118.700 -0.024 0.000 2.696 10 N HA -0.143 4.597 4.740 0.000 0.000 0.249 10 N C -0.415 175.091 175.510 -0.006 0.000 1.090 10 N CA 0.637 53.680 53.050 -0.011 0.000 0.716 10 N CB -0.521 37.962 38.487 -0.007 0.000 1.020 10 N HN 0.464 nan 8.380 nan 0.000 0.548 11 M N 0.344 119.936 119.600 -0.014 0.000 2.342 11 M HA 0.423 4.903 4.480 0.000 0.000 0.332 11 M C 0.815 177.120 176.300 0.008 0.000 1.166 11 M CA -0.731 54.566 55.300 -0.005 0.000 1.086 11 M CB 1.385 33.967 32.600 -0.030 0.000 1.541 11 M HN -0.009 nan 8.290 nan 0.000 0.462 12 V N -0.056 119.879 119.914 0.035 0.000 2.769 12 V HA 0.714 4.834 4.120 0.000 0.000 0.312 12 V C -0.392 175.765 176.094 0.105 0.000 1.061 12 V CA -1.002 61.336 62.300 0.062 0.000 0.931 12 V CB 1.713 33.575 31.823 0.065 0.000 1.010 12 V HN 0.574 nan 8.190 nan 0.000 0.433 13 V N 3.341 123.350 119.914 0.159 0.000 2.455 13 V HA 0.279 4.399 4.120 0.000 0.000 0.273 13 V C 1.193 177.481 176.094 0.324 0.000 1.045 13 V CA 0.589 63.040 62.300 0.251 0.000 0.976 13 V CB 0.534 32.536 31.823 0.297 0.000 0.993 13 V HN 1.123 nan 8.190 nan 0.000 0.475 14 T N 2.342 117.051 114.554 0.257 0.000 3.015 14 T HA 0.143 4.493 4.350 0.000 0.000 0.250 14 T C 0.560 175.431 174.700 0.285 0.000 1.057 14 T CA 0.923 63.176 62.100 0.255 0.000 1.066 14 T CB 0.224 69.186 68.868 0.156 0.000 0.959 14 T HN 0.705 nan 8.240 nan 0.000 0.488 15 S N 0.388 116.151 115.700 0.106 0.000 2.548 15 S HA 0.593 5.063 4.470 0.000 0.000 0.278 15 S C -1.527 172.873 174.600 -0.335 0.000 1.150 15 S CA -0.695 57.486 58.200 -0.031 0.000 0.907 15 S CB 1.262 64.492 63.200 0.049 0.000 1.108 15 S HN -0.018 nan 8.310 nan 0.000 0.459 16 V N 2.313 121.893 119.914 -0.556 0.000 2.919 16 V HA 1.041 5.161 4.120 0.000 0.000 0.316 16 V C 0.281 176.151 176.094 -0.373 0.000 1.077 16 V CA -0.327 61.623 62.300 -0.583 0.000 0.977 16 V CB 1.484 32.835 31.823 -0.786 0.000 1.039 16 V HN 1.341 nan 8.190 nan 0.000 0.441 17 A N 3.600 126.174 122.820 -0.411 0.000 2.566 17 A HA 0.842 5.162 4.320 0.000 0.000 0.297 17 A C -1.154 176.246 177.584 -0.306 0.000 1.059 17 A CA -0.612 51.256 52.037 -0.281 0.000 0.691 17 A CB 1.857 20.740 19.000 -0.195 0.000 1.282 17 A HN 0.608 nan 8.150 nan 0.000 0.401 18 M N 1.919 121.408 119.600 -0.184 0.000 2.423 18 M HA 0.561 5.041 4.480 0.000 0.000 0.335 18 M C -0.141 176.092 176.300 -0.112 0.000 1.177 18 M CA -0.200 54.997 55.300 -0.171 0.000 1.038 18 M CB 1.403 33.935 32.600 -0.114 0.000 1.641 18 M HN 0.881 nan 8.290 nan 0.000 0.455 19 K N 2.296 122.631 120.400 -0.109 0.000 2.597 19 K HA 0.652 4.972 4.320 0.000 0.000 0.282 19 K C -3.242 173.348 176.600 -0.018 0.000 0.975 19 K CA -1.348 54.915 56.287 -0.040 0.000 0.867 19 K CB 2.409 34.908 32.500 -0.001 0.000 1.465 19 K HN 0.248 nan 8.250 nan 0.000 0.417 20 P HA -0.017 nan 4.420 nan 0.000 0.276 20 P C -1.170 176.194 177.300 0.107 0.000 1.230 20 P CA -0.167 62.958 63.100 0.042 0.000 0.776 20 P CB 0.200 31.913 31.700 0.022 0.000 0.888 21 Y N 4.962 125.240 120.300 -0.036 0.000 2.624 21 Y HA -0.026 4.524 4.550 0.000 0.000 0.354 21 Y C 1.901 177.792 175.900 -0.014 0.000 1.051 21 Y CA -0.733 57.350 58.100 -0.028 0.000 1.377 21 Y CB -0.245 38.198 38.460 -0.028 0.000 1.168 21 Y HN 0.535 nan 8.280 nan 0.000 0.525 22 E N 2.313 122.454 120.200 -0.098 0.000 2.348 22 E HA -0.341 4.009 4.350 0.000 0.000 0.234 22 E C 0.863 177.218 176.600 -0.409 0.000 1.110 22 E CA 2.424 58.684 56.400 -0.234 0.000 0.987 22 E CB -1.165 28.433 29.700 -0.170 0.000 0.834 22 E HN 0.459 nan 8.360 nan 0.000 0.468 23 V N 1.475 120.849 119.914 -0.900 0.000 2.326 23 V HA -0.046 4.074 4.120 0.000 0.000 0.164 23 V C 1.266 177.152 176.094 -0.347 0.000 0.987 23 V CA 1.118 63.026 62.300 -0.652 0.000 1.308 23 V CB -0.727 30.614 31.823 -0.804 0.000 0.794 23 V HN 0.254 nan 8.190 nan 0.000 0.448 24 T N 2.579 117.003 114.554 -0.215 0.000 2.916 24 T HA 0.170 4.520 4.350 0.000 0.000 0.303 24 T C -2.166 172.560 174.700 0.044 0.000 1.025 24 T CA -0.257 61.835 62.100 -0.013 0.000 1.142 24 T CB 0.826 69.746 68.868 0.087 0.000 0.947 24 T HN 0.396 nan 8.240 nan 0.000 0.544 25 P HA 0.166 nan 4.420 nan 0.000 0.253 25 P C 1.056 178.379 177.300 0.039 0.000 1.459 25 P CA -0.038 63.079 63.100 0.029 0.000 0.908 25 P CB -0.065 31.638 31.700 0.005 0.000 1.470 26 T N -4.639 109.950 114.554 0.058 0.000 3.023 26 T HA 0.287 4.637 4.350 0.000 0.000 0.253 26 T C 0.814 175.550 174.700 0.059 0.000 1.038 26 T CA -0.107 62.022 62.100 0.048 0.000 0.962 26 T CB 0.376 69.271 68.868 0.045 0.000 1.018 26 T HN -0.058 nan 8.240 nan 0.000 0.521 27 R N 0.628 121.189 120.500 0.102 0.000 2.837 27 R HA 0.792 5.132 4.340 0.000 0.000 0.271 27 R C -0.845 175.525 176.300 0.116 0.000 0.993 27 R CA -0.902 55.257 56.100 0.098 0.000 0.931 27 R CB 2.292 32.665 30.300 0.121 0.000 1.206 27 R HN 0.432 nan 8.270 nan 0.000 0.474 28 M N -0.157 119.458 119.600 0.025 0.000 2.664 28 M HA 0.552 5.032 4.480 0.000 0.000 0.279 28 M C -1.637 174.594 176.300 -0.114 0.000 1.275 28 M CA -0.987 54.318 55.300 0.007 0.000 0.829 28 M CB 1.901 34.484 32.600 -0.028 0.000 1.727 28 M HN 0.298 nan 8.290 nan 0.000 0.459 29 L N 1.631 122.775 121.223 -0.132 0.000 2.325 29 L HA 0.703 5.043 4.340 0.000 0.000 0.278 29 L C -1.037 175.604 176.870 -0.383 0.000 1.023 29 L CA -1.216 53.464 54.840 -0.266 0.000 0.811 29 L CB 2.164 44.116 42.059 -0.178 0.000 1.249 29 L HN 0.554 nan 8.230 nan 0.000 0.431 30 V N 2.300 121.832 119.914 -0.637 0.000 2.275 30 V HA 0.269 4.389 4.120 0.000 0.000 0.272 30 V C -0.172 175.394 176.094 -0.879 0.000 1.028 30 V CA -0.379 61.445 62.300 -0.794 0.000 0.810 30 V CB 1.022 32.132 31.823 -1.188 0.000 1.043 30 V HN 0.827 nan 8.190 nan 0.000 0.453 31 c N 3.280 121.387 118.600 -0.821 0.000 2.399 31 c HA 1.031 5.601 4.570 0.000 0.000 0.348 31 c C 0.949 174.238 174.090 -1.335 0.000 1.183 31 c CA -0.371 55.280 56.329 -1.130 0.000 2.023 31 c CB 1.242 42.908 42.510 -1.406 0.000 2.361 31 c HN 0.992 nan 8.230 nan 0.000 0.521 32 G N 0.272 108.071 108.800 -1.669 0.000 2.721 32 G HA2 0.686 4.646 3.960 0.000 0.000 0.296 32 G HA3 0.686 4.646 3.960 0.000 0.000 0.296 32 G C -1.835 172.670 174.900 -0.659 0.000 1.383 32 G CA -0.297 44.067 45.100 -1.226 0.000 0.788 32 G HN 0.461 nan 8.290 nan 0.000 0.500 33 I N 1.575 122.046 120.570 -0.166 0.000 2.495 33 I HA 0.499 4.669 4.170 0.000 0.000 0.277 33 I C 0.580 176.788 176.117 0.152 0.000 1.045 33 I CA -1.070 60.220 61.300 -0.016 0.000 1.135 33 I CB 0.475 38.424 38.000 -0.085 0.000 1.241 33 I HN 0.639 nan 8.210 nan 0.000 0.469 34 A N 5.015 128.010 122.820 0.290 0.000 2.316 34 A HA 0.895 5.215 4.320 0.000 0.000 0.284 34 A C 0.019 177.660 177.584 0.095 0.000 1.115 34 A CA -0.329 51.825 52.037 0.195 0.000 0.812 34 A CB 0.918 19.970 19.000 0.087 0.000 1.064 34 A HN 0.849 nan 8.150 nan 0.000 0.489 35 A N 2.102 124.968 122.820 0.077 0.000 2.497 35 A HA 0.532 4.852 4.320 0.000 0.000 0.280 35 A C -0.231 177.384 177.584 0.051 0.000 1.065 35 A CA -0.650 51.428 52.037 0.070 0.000 0.781 35 A CB 0.495 19.547 19.000 0.085 0.000 1.289 35 A HN 0.935 nan 8.150 nan 0.000 0.415 36 K N 2.593 123.016 120.400 0.038 0.000 2.404 36 K HA -0.008 4.312 4.320 0.000 0.000 0.271 36 K C -0.058 176.558 176.600 0.028 0.000 1.130 36 K CA -0.191 56.111 56.287 0.024 0.000 1.181 36 K CB -0.031 32.480 32.500 0.018 0.000 0.840 36 K HN 0.672 nan 8.250 nan 0.000 0.483 37 L N 5.755 126.992 121.223 0.023 0.000 2.660 37 L HA 0.001 4.341 4.340 0.000 0.000 0.272 37 L C 1.249 178.131 176.870 0.020 0.000 1.194 37 L CA 2.204 57.059 54.840 0.024 0.000 0.945 37 L CB -0.141 41.930 42.059 0.019 0.000 1.212 37 L HN 0.992 nan 8.230 nan 0.000 0.490 38 G N 2.867 111.681 108.800 0.023 0.000 2.299 38 G HA2 -0.231 3.729 3.960 0.000 0.000 0.237 38 G HA3 -0.231 3.729 3.960 0.000 0.000 0.237 38 G C 0.680 175.593 174.900 0.021 0.000 1.027 38 G CA 0.239 45.350 45.100 0.020 0.000 0.619 38 G HN 1.347 nan 8.290 nan 0.000 0.513 39 A N 0.684 123.518 122.820 0.023 0.000 2.599 39 A HA 0.542 4.862 4.320 0.000 0.000 0.240 39 A C 1.232 178.832 177.584 0.025 0.000 1.109 39 A CA 1.520 53.571 52.037 0.024 0.000 0.798 39 A CB -0.209 18.808 19.000 0.029 0.000 1.050 39 A HN 2.273 nan 8.150 nan 0.000 0.518 40 A N -0.352 122.482 122.820 0.023 0.000 2.340 40 A HA 0.556 4.876 4.320 0.000 0.000 0.268 40 A C 1.588 179.187 177.584 0.026 0.000 1.100 40 A CA 0.344 52.393 52.037 0.021 0.000 0.803 40 A CB -0.194 18.816 19.000 0.016 0.000 1.043 40 A HN 2.240 nan 8.150 nan 0.000 0.488 41 A N 1.757 124.591 122.820 0.023 0.000 1.929 41 A HA -0.241 4.079 4.320 0.000 0.000 0.221 41 A C 2.308 179.905 177.584 0.021 0.000 1.211 41 A CA 3.062 55.113 52.037 0.024 0.000 0.657 41 A CB -1.094 17.916 19.000 0.016 0.000 0.827 41 A HN 1.772 nan 8.150 nan 0.000 0.462 42 S N -1.264 114.445 115.700 0.014 0.000 2.524 42 S HA 0.189 4.659 4.470 0.000 0.000 0.216 42 S C 1.015 175.624 174.600 0.015 0.000 0.987 42 S CA 0.656 58.860 58.200 0.008 0.000 0.909 42 S CB -0.666 62.535 63.200 0.002 0.000 0.781 42 S HN 0.685 nan 8.310 nan 0.000 0.521 43 S N 3.829 119.542 115.700 0.022 0.000 2.571 43 S HA 0.058 4.528 4.470 0.000 0.000 0.298 43 S C -0.633 173.987 174.600 0.034 0.000 1.280 43 S CA -0.621 57.593 58.200 0.025 0.000 1.052 43 S CB 0.625 63.841 63.200 0.026 0.000 0.799 43 S HN 0.306 nan 8.310 nan 0.000 0.501 44 P HA -0.104 nan 4.420 nan 0.000 0.215 44 P C 0.256 177.590 177.300 0.057 0.000 1.157 44 P CA 1.266 64.388 63.100 0.037 0.000 0.868 44 P CB -0.154 31.561 31.700 0.025 0.000 0.788 45 D N -0.347 120.081 120.400 0.045 0.000 2.395 45 D HA 0.188 4.828 4.640 0.000 0.000 0.250 45 D C 1.228 177.568 176.300 0.066 0.000 1.203 45 D CA 0.284 54.312 54.000 0.048 0.000 0.872 45 D CB -0.584 40.230 40.800 0.024 0.000 0.941 45 D HN 0.210 nan 8.370 nan 0.000 0.504 46 A N -0.370 122.506 122.820 0.094 0.000 2.431 46 A HA 0.120 4.440 4.320 0.000 0.000 0.239 46 A C 0.320 178.022 177.584 0.196 0.000 1.230 46 A CA -0.127 51.977 52.037 0.111 0.000 0.928 46 A CB -0.040 19.012 19.000 0.087 0.000 1.006 46 A HN 0.290 nan 8.150 nan 0.000 0.520 47 H N -1.103 118.001 119.070 0.058 0.000 3.022 47 H HA 0.363 4.919 4.556 0.000 0.000 0.307 47 H C -2.023 173.359 175.328 0.090 0.000 1.490 47 H CA -0.290 55.804 56.048 0.076 0.000 1.584 47 H CB 0.627 30.422 29.762 0.056 0.000 2.045 47 H HN -0.062 nan 8.280 nan 0.000 0.672 48 V N 5.647 125.611 119.914 0.083 0.000 2.277 48 V HA 0.332 4.452 4.120 0.000 0.000 0.269 48 V C -2.298 173.892 176.094 0.161 0.000 1.036 48 V CA -1.578 60.793 62.300 0.118 0.000 0.821 48 V CB 0.794 32.674 31.823 0.096 0.000 1.052 48 V HN 0.595 nan 8.190 nan 0.000 0.462 49 P HA 0.404 nan 4.420 nan 0.000 0.282 49 P C -0.810 176.639 177.300 0.249 0.000 1.262 49 P CA -0.045 63.167 63.100 0.186 0.000 0.773 49 P CB 0.444 32.285 31.700 0.234 0.000 0.879 50 F N 1.812 121.772 119.950 0.016 0.000 2.620 50 F HA 0.869 5.396 4.527 -0.000 0.000 0.320 50 F C -1.179 174.578 175.800 -0.072 0.000 1.069 50 F CA -1.126 56.876 58.000 0.004 0.000 0.953 50 F CB 0.673 39.688 39.000 0.025 0.000 1.322 50 F HN 0.219 nan 8.300 nan 0.000 0.479 51 c N 0.839 119.498 118.600 0.098 0.000 3.323 51 c HA 0.897 5.467 4.570 0.000 0.000 0.324 51 c C -1.376 172.848 174.090 0.223 0.000 1.428 51 c CA -1.032 55.247 56.329 -0.083 0.000 1.368 51 c CB 1.682 44.112 42.510 -0.133 0.000 1.731 51 c HN 0.963 nan 8.230 nan 0.000 0.455 52 F N -0.894 119.008 119.950 -0.080 0.000 2.669 52 F HA 0.633 5.160 4.527 -0.000 0.000 0.315 52 F C -0.145 175.572 175.800 -0.139 0.000 1.109 52 F CA -0.619 57.338 58.000 -0.073 0.000 1.028 52 F CB 0.123 39.118 39.000 -0.007 0.000 1.287 52 F HN 0.791 nan 8.300 nan 0.000 0.452 53 G N 2.245 111.030 108.800 -0.025 0.000 2.442 53 G HA2 0.430 4.390 3.960 0.000 0.000 0.249 53 G HA3 0.430 4.390 3.960 0.000 0.000 0.249 53 G C -1.321 173.553 174.900 -0.043 0.000 1.263 53 G CA -0.719 44.281 45.100 -0.167 0.000 0.846 53 G HN 0.936 nan 8.290 nan 0.000 0.555 54 K N 1.297 121.638 120.400 -0.098 0.000 2.292 54 K HA 0.268 4.588 4.320 0.000 0.000 0.257 54 K C -1.209 175.378 176.600 -0.022 0.000 0.940 54 K CA -0.784 55.480 56.287 -0.037 0.000 0.811 54 K CB 1.512 33.966 32.500 -0.076 0.000 1.120 54 K HN 0.391 nan 8.250 nan 0.000 0.428 55 D N 4.948 125.350 120.400 0.003 0.000 2.365 55 D HA 0.085 4.725 4.640 0.000 0.000 0.237 55 D C 0.795 177.100 176.300 0.009 0.000 1.190 55 D CA -0.137 53.868 54.000 0.009 0.000 0.867 55 D CB 0.641 41.449 40.800 0.013 0.000 1.050 55 D HN 0.575 nan 8.370 nan 0.000 0.491 56 L N 3.199 124.429 121.223 0.011 0.000 2.633 56 L HA -0.052 4.288 4.340 0.000 0.000 0.235 56 L C 1.996 178.873 176.870 0.010 0.000 1.163 56 L CA 0.537 55.382 54.840 0.009 0.000 0.859 56 L CB -0.115 41.951 42.059 0.012 0.000 0.973 56 L HN 0.317 nan 8.230 nan 0.000 0.451 57 K N 0.559 120.966 120.400 0.012 0.000 2.168 57 K HA -0.013 4.307 4.320 0.000 0.000 0.201 57 K C 1.210 177.816 176.600 0.009 0.000 1.049 57 K CA 0.067 56.361 56.287 0.011 0.000 0.974 57 K CB 0.308 32.816 32.500 0.013 0.000 0.792 57 K HN 0.071 nan 8.250 nan 0.000 0.463 58 R N 2.054 122.560 120.500 0.010 0.000 2.390 58 R HA 0.162 4.502 4.340 0.000 0.000 0.291 58 R C -2.430 173.876 176.300 0.009 0.000 1.070 58 R CA -1.446 54.659 56.100 0.009 0.000 1.014 58 R CB 0.571 30.877 30.300 0.010 0.000 1.007 58 R HN 0.007 nan 8.270 nan 0.000 0.466 59 P HA 0.379 nan 4.420 nan 0.000 0.284 59 P C -0.494 176.812 177.300 0.009 0.000 1.258 59 P CA 0.035 63.140 63.100 0.007 0.000 0.824 59 P CB 1.554 33.258 31.700 0.006 0.000 1.038 60 G N 0.951 109.757 108.800 0.010 0.000 2.661 60 G HA2 -0.066 3.894 3.960 0.000 0.000 0.685 60 G HA3 -0.066 3.894 3.960 0.000 0.000 0.685 60 G C -0.903 174.008 174.900 0.018 0.000 1.298 60 G CA -0.759 44.349 45.100 0.013 0.000 0.855 60 G HN 0.547 nan 8.290 nan 0.000 0.560 61 S N 0.338 116.052 115.700 0.023 0.000 2.499 61 S HA 0.674 5.144 4.470 0.000 0.000 0.279 61 S C 0.876 175.497 174.600 0.035 0.000 1.219 61 S CA 0.130 58.351 58.200 0.034 0.000 1.062 61 S CB 1.323 64.546 63.200 0.038 0.000 0.978 61 S HN 1.742 nan 8.310 nan 0.000 0.489 62 S N 3.413 119.142 115.700 0.049 0.000 2.589 62 S HA 0.211 4.681 4.470 0.000 0.000 0.265 62 S C -2.047 172.568 174.600 0.024 0.000 1.342 62 S CA -0.960 57.263 58.200 0.039 0.000 1.005 62 S CB -0.071 63.168 63.200 0.064 0.000 0.909 62 S HN 0.331 nan 8.310 nan 0.000 0.555 63 P HA -0.120 nan 4.420 nan 0.000 0.216 63 P C 1.720 178.994 177.300 -0.044 0.000 1.150 63 P CA 1.266 64.350 63.100 -0.026 0.000 0.837 63 P CB -0.020 31.653 31.700 -0.044 0.000 0.786 64 M N -0.783 118.767 119.600 -0.083 0.000 2.080 64 M HA -0.192 4.288 4.480 0.000 0.000 0.260 64 M C 2.017 178.298 176.300 -0.031 0.000 1.068 64 M CA 1.891 57.078 55.300 -0.188 0.000 1.109 64 M CB -1.551 30.761 32.600 -0.481 0.000 1.342 64 M HN 0.074 nan 8.290 nan 0.000 0.405 65 E N -0.227 120.042 120.200 0.114 0.000 2.085 65 E HA -0.169 4.181 4.350 0.000 0.000 0.194 65 E C 2.029 178.694 176.600 0.109 0.000 0.994 65 E CA 1.362 57.873 56.400 0.185 0.000 0.801 65 E CB -0.065 29.730 29.700 0.159 0.000 0.743 65 E HN 0.271 nan 8.360 nan 0.000 0.453 66 V N 0.983 120.935 119.914 0.062 0.000 2.515 66 V HA -0.244 3.876 4.120 0.000 0.000 0.250 66 V C 2.181 178.306 176.094 0.051 0.000 1.058 66 V CA 1.524 63.854 62.300 0.049 0.000 1.064 66 V CB -0.300 31.540 31.823 0.028 0.000 0.675 66 V HN 0.338 nan 8.190 nan 0.000 0.461 67 M N -0.599 119.022 119.600 0.035 0.000 2.160 67 M HA -0.085 4.395 4.480 0.000 0.000 0.264 67 M C 2.133 178.476 176.300 0.072 0.000 1.073 67 M CA 1.663 56.980 55.300 0.029 0.000 1.142 67 M CB -0.156 32.435 32.600 -0.015 0.000 1.358 67 M HN 0.350 nan 8.290 nan 0.000 0.422 68 L N 0.809 122.091 121.223 0.099 0.000 2.081 68 L HA -0.245 4.095 4.340 0.000 0.000 0.212 68 L C 2.442 179.440 176.870 0.214 0.000 1.080 68 L CA 1.941 56.883 54.840 0.170 0.000 0.754 68 L CB -0.833 41.384 42.059 0.262 0.000 0.893 68 L HN 0.322 nan 8.230 nan 0.000 0.433 69 R N -1.158 119.451 120.500 0.182 0.000 2.062 69 R HA -0.078 4.262 4.340 0.000 0.000 0.229 69 R C 2.157 178.567 176.300 0.183 0.000 1.128 69 R CA 1.215 57.442 56.100 0.212 0.000 0.960 69 R CB -0.304 30.080 30.300 0.139 0.000 0.855 69 R HN 0.500 nan 8.270 nan 0.000 0.432 70 A N 0.601 123.490 122.820 0.115 0.000 1.873 70 A HA -0.130 4.190 4.320 0.000 0.000 0.215 70 A C 2.195 179.823 177.584 0.073 0.000 1.186 70 A CA 1.766 53.847 52.037 0.074 0.000 0.616 70 A CB -0.789 18.238 19.000 0.045 0.000 0.823 70 A HN 0.334 nan 8.150 nan 0.000 0.442 71 V N -3.372 116.599 119.914 0.095 0.000 2.626 71 V HA -0.115 4.005 4.120 0.000 0.000 0.252 71 V C 2.178 178.354 176.094 0.137 0.000 1.067 71 V CA 1.987 64.341 62.300 0.089 0.000 1.081 71 V CB -1.063 30.808 31.823 0.079 0.000 0.686 71 V HN 0.454 nan 8.190 nan 0.000 0.468 72 F N 0.302 120.278 119.950 0.043 0.000 2.456 72 F HA 0.198 4.725 4.527 -0.000 0.000 0.298 72 F C 2.039 177.861 175.800 0.036 0.000 1.104 72 F CA 1.264 59.294 58.000 0.050 0.000 1.435 72 F CB -0.006 39.034 39.000 0.067 0.000 1.078 72 F HN 0.044 nan 8.300 nan 0.000 0.546 73 M N -0.689 118.782 119.600 -0.215 0.000 2.466 73 M HA 0.030 4.510 4.480 0.000 0.000 0.265 73 M C 1.544 177.731 176.300 -0.188 0.000 1.122 73 M CA 0.743 55.858 55.300 -0.308 0.000 1.157 73 M CB -0.576 31.945 32.600 -0.132 0.000 1.352 73 M HN 0.127 nan 8.290 nan 0.000 0.464 74 Q N 0.084 119.828 119.800 -0.093 0.000 2.408 74 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 74 Q C -0.052 175.923 176.000 -0.042 0.000 0.919 74 Q CA 0.241 56.011 55.803 -0.056 0.000 0.932 74 Q CB 0.465 29.189 28.738 -0.023 0.000 1.058 74 Q HN 0.400 nan 8.270 nan 0.000 0.517 75 Q N 1.052 120.830 119.800 -0.037 0.000 2.451 75 Q HA -0.160 4.180 4.340 0.000 0.000 0.334 75 Q C -0.812 175.197 176.000 0.014 0.000 1.462 75 Q CA 0.633 56.435 55.803 -0.001 0.000 0.876 75 Q CB -0.935 27.792 28.738 -0.019 0.000 1.125 75 Q HN 0.273 nan 8.270 nan 0.000 0.358 76 R N 0.771 121.288 120.500 0.028 0.000 2.393 76 R HA 0.484 4.824 4.340 0.000 0.000 0.310 76 R C -2.299 174.015 176.300 0.022 0.000 0.968 76 R CA -2.114 53.998 56.100 0.020 0.000 0.867 76 R CB 0.888 31.199 30.300 0.018 0.000 1.124 76 R HN 0.014 nan 8.270 nan 0.000 0.450 77 P HA 0.102 nan 4.420 nan 0.000 0.267 77 P C -0.290 177.012 177.300 0.003 0.000 1.205 77 P CA 0.334 63.440 63.100 0.009 0.000 0.765 77 P CB 0.590 32.293 31.700 0.006 0.000 0.828 78 L N 3.511 124.731 121.223 -0.005 0.000 2.422 78 L HA 0.678 5.018 4.340 0.000 0.000 0.263 78 L C 0.473 177.336 176.870 -0.012 0.000 1.110 78 L CA -1.087 53.746 54.840 -0.011 0.000 1.065 78 L CB 1.053 43.093 42.059 -0.032 0.000 1.701 78 L HN 0.121 nan 8.230 nan 0.000 0.548 79 R N 0.700 121.200 120.500 0.001 0.000 2.605 79 R HA 0.514 4.854 4.340 0.000 0.000 0.291 79 R C -1.641 174.695 176.300 0.060 0.000 1.226 79 R CA -0.230 55.874 56.100 0.007 0.000 0.981 79 R CB 1.699 32.040 30.300 0.068 0.000 1.215 79 R HN 0.531 nan 8.270 nan 0.000 0.428 80 M N 3.091 122.674 119.600 -0.028 0.000 2.404 80 M HA 0.488 4.968 4.480 0.000 0.000 0.338 80 M C -0.906 175.413 176.300 0.033 0.000 1.150 80 M CA -0.631 54.679 55.300 0.017 0.000 1.016 80 M CB 1.376 33.883 32.600 -0.155 0.000 1.672 80 M HN 0.208 nan 8.290 nan 0.000 0.448 81 F N 3.276 123.155 119.950 -0.118 0.000 2.361 81 F HA 0.548 5.075 4.527 0.000 0.000 0.364 81 F C -0.396 175.354 175.800 -0.083 0.000 1.117 81 F CA -0.643 57.309 58.000 -0.080 0.000 1.071 81 F CB 0.527 39.489 39.000 -0.064 0.000 1.188 81 F HN 0.357 nan 8.300 nan 0.000 0.464 82 L N 2.219 123.460 121.223 0.030 0.000 2.334 82 L HA 0.886 5.226 4.340 0.000 0.000 0.270 82 L C 0.792 177.673 176.870 0.017 0.000 1.018 82 L CA -0.716 54.134 54.840 0.016 0.000 0.811 82 L CB 1.380 43.428 42.059 -0.018 0.000 1.271 82 L HN 0.800 nan 8.230 nan 0.000 0.443 83 G N 1.442 110.259 108.800 0.029 0.000 2.697 83 G HA2 -0.195 3.765 3.960 0.000 0.000 0.240 83 G HA3 -0.195 3.765 3.960 0.000 0.000 0.240 83 G C -2.093 172.829 174.900 0.036 0.000 1.346 83 G CA -0.092 45.019 45.100 0.018 0.000 0.887 83 G HN 0.556 nan 8.290 nan 0.000 0.569 84 P HA 0.059 nan 4.420 nan 0.000 0.224 84 P C 0.632 177.948 177.300 0.026 0.000 1.157 84 P CA 1.075 64.186 63.100 0.019 0.000 0.799 84 P CB -0.006 31.720 31.700 0.043 0.000 0.809 85 K N 1.012 121.436 120.400 0.040 0.000 2.230 85 K HA 0.178 4.498 4.320 0.000 0.000 0.253 85 K C 0.180 176.812 176.600 0.052 0.000 1.008 85 K CA 0.106 56.421 56.287 0.047 0.000 0.910 85 K CB 0.285 32.816 32.500 0.051 0.000 0.994 85 K HN 0.224 nan 8.250 nan 0.000 0.495 86 Q N 0.812 120.648 119.800 0.060 0.000 2.305 86 Q HA 0.369 4.709 4.340 0.000 0.000 0.271 86 Q C -0.819 175.232 176.000 0.085 0.000 1.046 86 Q CA -0.876 54.968 55.803 0.070 0.000 0.798 86 Q CB 1.740 30.514 28.738 0.060 0.000 1.286 86 Q HN 0.252 nan 8.270 nan 0.000 0.435 87 L N 0.694 121.973 121.223 0.094 0.000 2.492 87 L HA 0.613 4.953 4.340 0.000 0.000 0.263 87 L C 0.413 177.355 176.870 0.120 0.000 1.062 87 L CA -0.393 54.516 54.840 0.114 0.000 0.817 87 L CB 1.190 43.300 42.059 0.085 0.000 1.441 87 L HN 0.593 nan 8.230 nan 0.000 0.493 88 T N 1.145 115.783 114.554 0.139 0.000 2.779 88 T HA 0.509 4.859 4.350 0.000 0.000 0.280 88 T C -1.001 173.822 174.700 0.204 0.000 0.987 88 T CA -0.103 62.078 62.100 0.134 0.000 0.966 88 T CB 0.954 69.881 68.868 0.099 0.000 0.933 88 T HN 0.295 nan 8.240 nan 0.000 0.442 89 F N 3.101 123.045 119.950 -0.010 0.000 2.745 89 F HA 0.388 4.915 4.527 0.000 0.000 0.343 89 F C 0.032 175.820 175.800 -0.021 0.000 1.196 89 F CA -1.457 56.520 58.000 -0.038 0.000 1.021 89 F CB 0.352 39.301 39.000 -0.085 0.000 1.297 89 F HN 0.834 nan 8.300 nan 0.000 0.486 90 E N 3.655 123.643 120.200 -0.352 0.000 2.645 90 E HA -0.136 4.214 4.350 0.000 0.000 0.282 90 E C 1.013 177.507 176.600 -0.177 0.000 1.013 90 E CA 0.606 56.776 56.400 -0.383 0.000 0.842 90 E CB -1.441 27.875 29.700 -0.639 0.000 1.396 90 E HN 1.392 nan 8.360 nan 0.000 0.404 91 G N 0.378 109.126 108.800 -0.087 0.000 3.444 91 G HA2 -0.437 3.523 3.960 0.000 0.000 0.222 91 G HA3 -0.437 3.523 3.960 0.000 0.000 0.222 91 G C 0.386 175.271 174.900 -0.025 0.000 1.358 91 G CA 0.693 45.764 45.100 -0.047 0.000 0.880 91 G HN 0.333 nan 8.290 nan 0.000 0.555 92 K N 3.014 123.391 120.400 -0.037 0.000 2.276 92 K HA 0.464 4.784 4.320 0.000 0.000 0.259 92 K C -2.132 174.484 176.600 0.028 0.000 1.001 92 K CA -0.964 55.320 56.287 -0.005 0.000 0.927 92 K CB 0.933 33.429 32.500 -0.006 0.000 0.969 92 K HN 0.377 nan 8.250 nan 0.000 0.490 93 P HA 0.158 nan 4.420 nan 0.000 0.286 93 P C -1.164 176.201 177.300 0.108 0.000 1.293 93 P CA -0.467 62.678 63.100 0.074 0.000 0.770 93 P CB 0.718 32.453 31.700 0.060 0.000 1.206 94 A N -0.037 122.854 122.820 0.118 0.000 2.555 94 A HA 0.479 4.799 4.320 0.000 0.000 0.297 94 A C -0.931 176.726 177.584 0.123 0.000 1.060 94 A CA -0.635 51.487 52.037 0.142 0.000 0.710 94 A CB 0.683 19.790 19.000 0.178 0.000 1.282 94 A HN 0.302 nan 8.150 nan 0.000 0.399 95 L N 1.586 122.888 121.223 0.132 0.000 2.426 95 L HA 0.289 4.629 4.340 0.000 0.000 0.271 95 L C 1.057 178.018 176.870 0.151 0.000 1.169 95 L CA 0.402 55.310 54.840 0.113 0.000 0.836 95 L CB 0.581 42.692 42.059 0.087 0.000 1.112 95 L HN 0.943 nan 8.230 nan 0.000 0.465 96 E N 2.642 122.911 120.200 0.116 0.000 2.166 96 E HA 0.103 4.453 4.350 0.000 0.000 0.279 96 E C -0.624 176.057 176.600 0.135 0.000 1.095 96 E CA -0.807 55.672 56.400 0.131 0.000 0.888 96 E CB 0.819 30.569 29.700 0.083 0.000 1.041 96 E HN 0.373 nan 8.360 nan 0.000 0.414 97 L N 6.323 127.671 121.223 0.207 0.000 2.455 97 L HA 0.056 4.396 4.340 0.000 0.000 0.272 97 L C 0.515 177.382 176.870 -0.005 0.000 1.174 97 L CA 0.761 55.644 54.840 0.071 0.000 0.869 97 L CB 0.617 42.706 42.059 0.051 0.000 1.130 97 L HN 0.707 nan 8.230 nan 0.000 0.474 98 I N 1.446 121.996 120.570 -0.034 0.000 4.225 98 I HA 0.497 4.667 4.170 0.000 0.000 0.327 98 I C 0.115 176.142 176.117 -0.150 0.000 1.422 98 I CA -0.514 60.743 61.300 -0.072 0.000 1.150 98 I CB 0.060 38.051 38.000 -0.016 0.000 1.192 98 I HN 0.696 nan 8.210 nan 0.000 0.440 99 R N 2.486 122.887 120.500 -0.165 0.000 3.197 99 R HA 0.553 4.893 4.340 0.000 0.000 0.261 99 R C -2.085 174.130 176.300 -0.141 0.000 1.015 99 R CA -0.486 55.464 56.100 -0.250 0.000 0.949 99 R CB 1.296 31.292 30.300 -0.507 0.000 1.256 99 R HN 0.385 nan 8.270 nan 0.000 0.514 100 M N 1.618 121.130 119.600 -0.146 0.000 2.413 100 M HA 0.627 5.107 4.480 0.000 0.000 0.287 100 M C -1.654 174.615 176.300 -0.052 0.000 1.186 100 M CA -1.087 54.178 55.300 -0.058 0.000 0.927 100 M CB 2.474 35.005 32.600 -0.115 0.000 1.715 100 M HN 0.169 nan 8.290 nan 0.000 0.478 101 V N 0.716 120.635 119.914 0.008 0.000 2.841 101 V HA 0.457 4.577 4.120 0.000 0.000 0.310 101 V C -0.414 175.687 176.094 0.012 0.000 1.090 101 V CA -0.581 61.721 62.300 0.002 0.000 0.930 101 V CB 2.077 33.916 31.823 0.027 0.000 1.014 101 V HN 1.011 nan 8.190 nan 0.000 0.425 102 E N 1.479 121.680 120.200 0.001 0.000 2.391 102 E HA 0.264 4.614 4.350 0.000 0.000 0.255 102 E C -0.968 175.637 176.600 0.008 0.000 1.187 102 E CA -0.392 56.011 56.400 0.004 0.000 0.941 102 E CB 0.965 30.665 29.700 0.001 0.000 1.010 102 E HN 0.789 nan 8.360 nan 0.000 0.458 103 c N 2.746 121.350 118.600 0.006 0.000 2.285 103 c HA 0.164 4.734 4.570 0.000 0.000 0.335 103 c C 1.650 175.743 174.090 0.005 0.000 1.267 103 c CA -0.272 56.060 56.329 0.006 0.000 1.762 103 c CB 0.063 42.575 42.510 0.004 0.000 2.365 103 c HN 0.813 nan 8.230 nan 0.000 0.527 104 S N 2.501 118.204 115.700 0.005 0.000 2.406 104 S HA 0.313 4.783 4.470 0.000 0.000 0.228 104 S C 0.865 175.467 174.600 0.002 0.000 1.020 104 S CA 0.741 58.943 58.200 0.003 0.000 0.965 104 S CB 0.030 63.232 63.200 0.003 0.000 0.798 104 S HN 1.243 nan 8.310 nan 0.000 0.488 105 G N 0.150 108.952 108.800 0.003 0.000 2.364 105 G HA2 0.304 4.264 3.960 0.000 0.000 0.286 105 G HA3 0.304 4.264 3.960 0.000 0.000 0.286 105 G C -0.265 174.636 174.900 0.001 0.000 1.241 105 G CA -0.350 44.751 45.100 0.002 0.000 0.887 105 G HN -0.058 nan 8.290 nan 0.000 0.484 106 K N 0.399 120.799 120.400 0.000 0.000 2.097 106 K HA -0.121 4.199 4.320 0.000 0.000 0.205 106 K C 2.828 179.428 176.600 -0.001 0.000 1.050 106 K CA 1.793 58.080 56.287 -0.001 0.000 0.938 106 K CB -0.172 32.328 32.500 -0.001 0.000 0.718 106 K HN 0.599 nan 8.250 nan 0.000 0.442 107 Q N 1.446 121.246 119.800 0.001 0.000 2.118 107 Q HA -0.233 4.108 4.340 0.000 0.000 0.211 107 Q C 1.168 177.169 176.000 0.002 0.000 0.998 107 Q CA 2.147 57.951 55.803 0.001 0.000 0.872 107 Q CB -0.567 28.172 28.738 0.003 0.000 0.925 107 Q HN 0.502 nan 8.270 nan 0.000 0.414 108 D N -0.997 119.405 120.400 0.004 0.000 2.392 108 D HA 0.074 4.714 4.640 0.000 0.000 0.206 108 D C 0.038 176.338 176.300 0.001 0.000 1.046 108 D CA -0.160 53.844 54.000 0.006 0.000 0.865 108 D CB -0.041 40.767 40.800 0.013 0.000 0.969 108 D HN 0.140 nan 8.370 nan 0.000 0.509 109 c N 2.349 120.947 118.600 -0.002 0.000 2.534 109 c HA 0.496 5.066 4.570 0.000 0.000 0.309 109 c C -2.553 171.533 174.090 -0.008 0.000 1.072 109 c CA -1.089 55.236 56.329 -0.007 0.000 1.441 109 c CB 1.103 43.610 42.510 -0.005 0.000 1.906 109 c HN 0.176 nan 8.230 nan 0.000 0.429 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 110 P CB 0.000 31.693 31.700 -0.011 0.000 0.726