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 3fma_1_D DATA FIRST_RESID 12 DATA SEQUENCE VSVESSWRYI DTQGQIHGPF TTQXXSQWYI GGYFASTLQI SRLGSTPETL DATA SEQUENCE GINDIFITLG ELXTKLEKYD TDPFTTFDKL HVQTT 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.089 176.094 -0.008 0.000 1.182 12 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 12 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 13 S N 2.749 118.445 115.700 -0.007 0.000 2.422 13 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 13 S C 0.063 174.659 174.600 -0.006 0.000 1.163 13 S CA -0.184 58.012 58.200 -0.006 0.000 1.054 13 S CB 0.687 63.884 63.200 -0.005 0.000 0.967 13 S HN 0.561 nan 8.310 nan 0.000 0.499 14 V N 5.706 125.615 119.914 -0.009 0.000 2.465 14 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 14 V C 0.371 176.466 176.094 0.000 0.000 1.045 14 V CA -0.499 61.794 62.300 -0.012 0.000 0.938 14 V CB 1.408 33.216 31.823 -0.025 0.000 0.986 14 V HN 0.795 nan 8.190 nan 0.000 0.467 15 E N 2.930 123.135 120.200 0.007 0.000 2.176 15 E HA 0.437 4.786 4.350 -0.000 0.000 0.267 15 E C -0.592 176.023 176.600 0.025 0.000 0.893 15 E CA -0.448 55.974 56.400 0.038 0.000 0.761 15 E CB 1.586 31.316 29.700 0.049 0.000 1.133 15 E HN 0.715 nan 8.360 nan 0.000 0.409 16 S N 1.625 117.349 115.700 0.039 0.000 2.593 16 S HA 0.245 4.715 4.470 -0.000 0.000 0.269 16 S C -0.281 174.287 174.600 -0.053 0.000 1.334 16 S CA -0.503 57.631 58.200 -0.110 0.000 1.015 16 S CB 1.341 64.355 63.200 -0.310 0.000 0.912 16 S HN 0.443 nan 8.310 nan 0.000 0.541 17 S N 0.399 115.958 115.700 -0.235 0.000 2.578 17 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 17 S C -1.284 173.133 174.600 -0.306 0.000 1.091 17 S CA -0.660 57.499 58.200 -0.067 0.000 1.032 17 S CB 0.615 63.788 63.200 -0.046 0.000 1.064 17 S HN 0.662 nan 8.310 nan 0.000 0.508 18 W N 0.775 122.129 121.300 0.090 0.000 3.033 18 W HA 0.643 5.302 4.660 -0.000 0.000 0.336 18 W C -0.097 176.492 176.519 0.117 0.000 1.173 18 W CA -0.870 56.540 57.345 0.109 0.000 1.185 18 W CB 1.142 30.722 29.460 0.199 0.000 1.425 18 W HN 0.344 nan 8.180 nan 0.000 0.536 19 R N 1.081 121.783 120.500 0.336 0.000 2.803 19 R HA 0.659 4.999 4.340 -0.000 0.000 0.276 19 R C -1.469 175.114 176.300 0.471 0.000 0.978 19 R CA -1.173 55.088 56.100 0.270 0.000 0.939 19 R CB 2.312 32.726 30.300 0.189 0.000 1.179 19 R HN 0.573 nan 8.270 nan 0.000 0.472 20 Y N -1.199 119.326 120.300 0.375 0.000 2.553 20 Y HA 0.663 5.212 4.550 -0.000 0.000 0.347 20 Y C -0.963 175.074 175.900 0.228 0.000 1.019 20 Y CA -1.390 56.888 58.100 0.297 0.000 1.032 20 Y CB 1.091 39.612 38.460 0.102 0.000 1.284 20 Y HN 0.352 nan 8.280 nan 0.000 0.466 21 I N 3.854 124.582 120.570 0.264 0.000 2.354 21 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 21 I C -0.516 175.725 176.117 0.207 0.000 0.989 21 I CA -0.669 60.677 61.300 0.076 0.000 1.188 21 I CB 1.162 39.042 38.000 -0.200 0.000 1.342 21 I HN 0.786 nan 8.210 nan 0.000 0.457 22 D N 2.600 123.146 120.400 0.242 0.000 2.447 22 D HA 0.067 4.707 4.640 -0.000 0.000 0.265 22 D C 1.239 177.597 176.300 0.097 0.000 1.250 22 D CA -0.342 53.785 54.000 0.211 0.000 1.046 22 D CB 0.326 41.284 40.800 0.262 0.000 1.095 22 D HN 0.623 nan 8.370 nan 0.000 0.555 23 T N -3.498 111.101 114.554 0.074 0.000 3.035 23 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 23 T C 1.159 175.878 174.700 0.030 0.000 1.109 23 T CA 0.609 62.732 62.100 0.040 0.000 1.119 23 T CB -0.210 68.677 68.868 0.031 0.000 0.900 23 T HN 0.271 nan 8.240 nan 0.000 0.503 24 Q N 0.760 120.586 119.800 0.043 0.000 2.403 24 Q HA 0.307 4.647 4.340 -0.000 0.000 0.203 24 Q C 1.844 177.848 176.000 0.007 0.000 0.932 24 Q CA 0.675 56.494 55.803 0.027 0.000 0.945 24 Q CB -0.016 28.744 28.738 0.038 0.000 1.045 24 Q HN 0.779 nan 8.270 nan 0.000 0.511 25 G N 0.871 109.672 108.800 0.001 0.000 2.176 25 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 25 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 25 G C 0.165 175.027 174.900 -0.063 0.000 0.979 25 G CA 0.272 45.348 45.100 -0.040 0.000 0.641 25 G HN 0.383 nan 8.290 nan 0.000 0.530 26 Q N 0.034 119.813 119.800 -0.035 0.000 2.327 26 Q HA 0.541 4.881 4.340 -0.000 0.000 0.254 26 Q C 0.277 176.169 176.000 -0.180 0.000 0.952 26 Q CA -0.304 55.428 55.803 -0.118 0.000 0.884 26 Q CB 0.379 29.052 28.738 -0.108 0.000 1.224 26 Q HN 0.485 nan 8.270 nan 0.000 0.422 27 I N 4.475 124.873 120.570 -0.287 0.000 2.315 27 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 27 I C -0.191 175.654 176.117 -0.454 0.000 1.006 27 I CA -0.476 60.671 61.300 -0.255 0.000 1.265 27 I CB 0.655 38.573 38.000 -0.137 0.000 1.387 27 I HN 0.465 nan 8.210 nan 0.000 0.475 28 H N 4.825 123.678 119.070 -0.361 0.000 2.469 28 H HA 0.733 5.289 4.556 -0.000 0.000 0.342 28 H C 0.384 175.376 175.328 -0.560 0.000 1.115 28 H CA -0.303 55.483 56.048 -0.437 0.000 1.204 28 H CB 2.152 31.573 29.762 -0.570 0.000 1.492 28 H HN 0.880 nan 8.280 nan 0.000 0.499 29 G N 2.723 111.083 108.800 -0.734 0.000 2.298 29 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.309 29 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.309 29 G C -2.785 171.775 174.900 -0.567 0.000 1.279 29 G CA -1.301 43.116 45.100 -1.138 0.000 1.042 29 G HN 0.460 nan 8.290 nan 0.000 0.480 30 P HA 0.614 nan 4.420 nan 0.000 0.271 30 P C -0.952 176.186 177.300 -0.271 0.000 1.220 30 P CA 0.073 63.027 63.100 -0.244 0.000 0.768 30 P CB 0.170 31.809 31.700 -0.102 0.000 0.848 31 F N 0.099 120.218 119.950 0.281 0.000 2.522 31 F HA 0.369 4.896 4.527 -0.000 0.000 0.324 31 F C 1.234 177.230 175.800 0.327 0.000 1.077 31 F CA -0.828 57.357 58.000 0.307 0.000 0.944 31 F CB 0.935 40.214 39.000 0.465 0.000 1.175 31 F HN 0.189 nan 8.300 nan 0.000 0.468 32 T N -2.072 112.730 114.554 0.413 0.000 2.856 32 T HA 0.089 4.438 4.350 -0.000 0.000 0.306 32 T C 1.175 176.087 174.700 0.353 0.000 1.062 32 T CA -0.243 62.048 62.100 0.318 0.000 1.083 32 T CB 0.789 69.755 68.868 0.165 0.000 0.984 32 T HN 0.661 nan 8.240 nan 0.000 0.542 33 T N 0.941 115.736 114.554 0.402 0.000 2.685 33 T HA -0.142 4.207 4.350 -0.000 0.000 0.268 33 T C 1.289 176.020 174.700 0.052 0.000 1.034 33 T CA 1.331 63.598 62.100 0.279 0.000 1.149 33 T CB -0.375 68.692 68.868 0.332 0.000 0.860 33 T HN 0.648 nan 8.240 nan 0.000 0.449 38 Q N 0.237 119.949 119.800 -0.146 0.000 2.096 38 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 38 Q C 1.498 177.429 176.000 -0.114 0.000 0.982 38 Q CA 1.953 57.648 55.803 -0.180 0.000 0.850 38 Q CB -0.185 28.355 28.738 -0.331 0.000 0.901 38 Q HN 0.671 nan 8.270 nan 0.000 0.422 39 W N -0.309 120.860 121.300 -0.219 0.000 2.388 39 W HA -0.165 4.495 4.660 0.000 0.000 0.294 39 W C 2.094 178.306 176.519 -0.512 0.000 1.212 39 W CA 0.522 57.590 57.345 -0.461 0.000 1.271 39 W CB -1.157 27.782 29.460 -0.869 0.000 1.126 39 W HN 0.256 nan 8.180 nan 0.000 0.535 40 Y N 0.764 120.897 120.300 -0.278 0.000 2.097 40 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 40 Y C 2.448 178.308 175.900 -0.066 0.000 1.152 40 Y CA 2.239 60.263 58.100 -0.127 0.000 1.136 40 Y CB -0.820 37.670 38.460 0.051 0.000 0.975 40 Y HN -0.233 nan 8.280 nan 0.000 0.498 41 I N 0.033 120.667 120.570 0.105 0.000 2.335 41 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 41 I C 2.312 178.392 176.117 -0.062 0.000 1.129 41 I CA 1.641 62.959 61.300 0.030 0.000 1.402 41 I CB -0.690 37.346 38.000 0.059 0.000 1.069 41 I HN 0.427 nan 8.210 nan 0.000 0.424 42 G N -0.557 108.237 108.800 -0.009 0.000 2.920 42 G HA2 0.188 4.148 3.960 -0.000 0.000 0.208 42 G HA3 0.188 4.148 3.960 -0.000 0.000 0.208 42 G C 1.344 176.028 174.900 -0.361 0.000 1.159 42 G CA 0.427 45.497 45.100 -0.051 0.000 0.784 42 G HN 0.562 nan 8.290 nan 0.000 0.535 43 G N -0.689 107.911 108.800 -0.333 0.000 2.168 43 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 43 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 43 G C 0.769 175.445 174.900 -0.372 0.000 0.997 43 G CA 0.668 45.535 45.100 -0.389 0.000 0.708 43 G HN 0.512 nan 8.290 nan 0.000 0.520 44 Y N -1.120 118.984 120.300 -0.327 0.000 2.583 44 Y HA 0.362 4.912 4.550 -0.000 0.000 0.293 44 Y C 0.966 176.752 175.900 -0.190 0.000 1.157 44 Y CA 0.268 58.174 58.100 -0.322 0.000 1.315 44 Y CB 0.214 38.389 38.460 -0.475 0.000 1.021 44 Y HN 0.249 nan 8.280 nan 0.000 0.536 45 F N 0.357 120.284 119.950 -0.039 0.000 2.402 45 F HA 0.595 5.121 4.527 -0.000 0.000 0.355 45 F C 0.459 176.221 175.800 -0.063 0.000 1.123 45 F CA -2.489 55.471 58.000 -0.066 0.000 1.021 45 F CB 0.286 39.286 39.000 0.001 0.000 1.160 45 F HN -0.216 nan 8.300 nan 0.000 0.451 46 A N 1.860 124.762 122.820 0.137 0.000 2.407 46 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 46 A C 1.302 178.930 177.584 0.074 0.000 1.082 46 A CA 0.330 52.406 52.037 0.065 0.000 0.785 46 A CB 0.158 19.179 19.000 0.035 0.000 1.020 46 A HN 0.900 nan 8.150 nan 0.000 0.489 47 S N 0.974 116.713 115.700 0.064 0.000 2.419 47 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 47 S C 1.479 176.111 174.600 0.053 0.000 1.019 47 S CA 1.963 60.206 58.200 0.072 0.000 0.982 47 S CB -1.040 62.197 63.200 0.063 0.000 0.789 47 S HN 1.239 nan 8.310 nan 0.000 0.490 48 T N -0.467 114.111 114.554 0.040 0.000 3.088 48 T HA 0.233 4.583 4.350 -0.000 0.000 0.259 48 T C 0.604 175.322 174.700 0.031 0.000 1.122 48 T CA -0.156 61.964 62.100 0.034 0.000 1.095 48 T CB -0.735 68.149 68.868 0.027 0.000 0.930 48 T HN 0.358 nan 8.240 nan 0.000 0.508 49 L N 2.726 123.958 121.223 0.015 0.000 2.584 49 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 49 L C 0.047 176.934 176.870 0.028 0.000 1.195 49 L CA 0.216 55.050 54.840 -0.009 0.000 0.920 49 L CB 0.029 42.018 42.059 -0.116 0.000 1.173 49 L HN 0.252 nan 8.230 nan 0.000 0.489 50 Q N 5.509 125.358 119.800 0.081 0.000 2.296 50 Q HA 0.444 4.784 4.340 -0.000 0.000 0.262 50 Q C -0.568 175.621 176.000 0.317 0.000 0.981 50 Q CA -0.154 55.757 55.803 0.179 0.000 0.905 50 Q CB 1.017 29.831 28.738 0.127 0.000 1.186 50 Q HN 0.680 nan 8.270 nan 0.000 0.399 51 I N -1.479 119.300 120.570 0.348 0.000 3.002 51 I HA 0.781 4.951 4.170 -0.000 0.000 0.310 51 I C -0.594 175.693 176.117 0.284 0.000 1.087 51 I CA -0.789 60.729 61.300 0.363 0.000 1.017 51 I CB 2.500 40.612 38.000 0.187 0.000 1.226 51 I HN 0.315 nan 8.210 nan 0.000 0.443 52 S N 1.893 117.704 115.700 0.185 0.000 2.566 52 S HA 0.505 4.975 4.470 -0.000 0.000 0.273 52 S C -1.216 173.341 174.600 -0.072 0.000 1.157 52 S CA -0.793 57.303 58.200 -0.174 0.000 0.938 52 S CB 1.130 63.764 63.200 -0.943 0.000 1.087 52 S HN 0.810 nan 8.310 nan 0.000 0.474 53 R N 4.186 124.506 120.500 -0.299 0.000 2.202 53 R HA 0.332 4.672 4.340 -0.000 0.000 0.334 53 R C -1.100 174.895 176.300 -0.508 0.000 1.036 53 R CA -0.516 55.114 56.100 -0.783 0.000 0.878 53 R CB 0.006 29.708 30.300 -0.996 0.000 1.067 53 R HN 0.587 nan 8.270 nan 0.000 0.457 54 L N 3.206 124.152 121.223 -0.463 0.000 2.513 54 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 54 L C 1.582 178.281 176.870 -0.285 0.000 1.187 54 L CA 0.684 55.339 54.840 -0.309 0.000 0.895 54 L CB 0.834 42.754 42.059 -0.231 0.000 1.147 54 L HN 0.751 nan 8.230 nan 0.000 0.483 55 G N 1.399 110.072 108.800 -0.213 0.000 3.263 55 G HA2 0.080 4.039 3.960 -0.000 0.000 0.246 55 G HA3 0.080 4.039 3.960 -0.000 0.000 0.246 55 G C 1.031 175.848 174.900 -0.137 0.000 0.982 55 G CA 0.403 45.401 45.100 -0.170 0.000 1.897 55 G HN 0.809 nan 8.290 nan 0.000 0.624 56 S N -0.398 115.211 115.700 -0.151 0.000 2.453 56 S HA 0.035 4.504 4.470 -0.000 0.000 0.231 56 S C 1.230 175.775 174.600 -0.092 0.000 1.005 56 S CA 0.774 58.906 58.200 -0.113 0.000 0.949 56 S CB -0.087 63.044 63.200 -0.114 0.000 0.774 56 S HN 0.684 nan 8.310 nan 0.000 0.510 57 T N -1.852 112.641 114.554 -0.102 0.000 2.864 57 T HA 0.660 5.009 4.350 -0.000 0.000 0.299 57 T C -3.543 171.111 174.700 -0.078 0.000 1.166 57 T CA -2.132 59.922 62.100 -0.078 0.000 1.007 57 T CB 1.224 70.051 68.868 -0.069 0.000 1.219 57 T HN -0.149 nan 8.240 nan 0.000 0.506 58 P HA 0.433 nan 4.420 nan 0.000 0.269 58 P C -0.813 176.452 177.300 -0.058 0.000 1.215 58 P CA 0.051 63.120 63.100 -0.052 0.000 0.780 58 P CB 0.233 31.913 31.700 -0.034 0.000 0.898 59 E N -1.705 118.460 120.200 -0.059 0.000 2.392 59 E HA 0.414 4.764 4.350 -0.000 0.000 0.279 59 E C -0.126 176.439 176.600 -0.058 0.000 0.964 59 E CA -0.854 55.505 56.400 -0.068 0.000 0.777 59 E CB 0.177 29.820 29.700 -0.094 0.000 1.249 59 E HN 0.253 nan 8.360 nan 0.000 0.449 60 T N -0.881 113.626 114.554 -0.079 0.000 3.081 60 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 60 T C 1.189 175.836 174.700 -0.089 0.000 1.100 60 T CA 0.144 62.214 62.100 -0.051 0.000 1.038 60 T CB -0.028 68.829 68.868 -0.019 0.000 0.962 60 T HN 0.303 nan 8.240 nan 0.000 0.516 61 L N 1.787 122.914 121.223 -0.160 0.000 2.240 61 L HA 0.445 4.785 4.340 -0.000 0.000 0.211 61 L C 1.545 178.413 176.870 -0.003 0.000 1.106 61 L CA 1.483 56.240 54.840 -0.139 0.000 0.793 61 L CB -0.678 41.292 42.059 -0.148 0.000 0.927 61 L HN 0.592 nan 8.230 nan 0.000 0.446 62 G N 0.026 108.818 108.800 -0.013 0.000 2.370 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.268 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.268 62 G C 0.586 175.480 174.900 -0.010 0.000 1.122 62 G CA 0.422 45.523 45.100 0.001 0.000 0.963 62 G HN 0.688 nan 8.290 nan 0.000 0.500 63 I N -4.199 116.349 120.570 -0.037 0.000 4.439 63 I HA 0.368 4.538 4.170 -0.000 0.000 0.331 63 I C 0.451 176.508 176.117 -0.099 0.000 1.345 63 I CA -0.700 60.572 61.300 -0.045 0.000 1.193 63 I CB 0.141 38.132 38.000 -0.014 0.000 1.221 63 I HN -0.010 nan 8.210 nan 0.000 0.429 64 N N 3.650 122.280 118.700 -0.116 0.000 2.217 64 N HA -0.103 4.637 4.740 -0.000 0.000 0.268 64 N C 0.135 175.555 175.510 -0.150 0.000 1.290 64 N CA 1.275 54.234 53.050 -0.151 0.000 0.831 64 N CB -0.139 38.273 38.487 -0.124 0.000 1.057 64 N HN 0.345 nan 8.380 nan 0.000 0.481 65 D N -0.973 119.303 120.400 -0.206 0.000 3.059 65 D HA -0.216 4.424 4.640 -0.000 0.000 0.220 65 D C 0.264 176.424 176.300 -0.233 0.000 1.169 65 D CA 0.775 54.642 54.000 -0.221 0.000 0.902 65 D CB -1.493 39.220 40.800 -0.146 0.000 1.116 65 D HN 0.642 nan 8.370 nan 0.000 0.417 66 I N -3.471 116.966 120.570 -0.221 0.000 2.707 66 I HA 0.627 4.797 4.170 -0.000 0.000 0.309 66 I C -0.294 175.674 176.117 -0.249 0.000 1.001 66 I CA -1.039 60.171 61.300 -0.150 0.000 1.129 66 I CB 1.008 38.985 38.000 -0.038 0.000 1.308 66 I HN -0.332 nan 8.210 nan 0.000 0.466 67 F N 5.115 125.086 119.950 0.035 0.000 2.385 67 F HA 0.581 5.108 4.527 -0.000 0.000 0.360 67 F C 0.254 176.085 175.800 0.052 0.000 1.122 67 F CA -0.559 57.472 58.000 0.052 0.000 1.090 67 F CB 1.336 40.363 39.000 0.045 0.000 1.150 67 F HN 0.389 nan 8.300 nan 0.000 0.472 68 I N -0.289 120.413 120.570 0.220 0.000 2.892 68 I HA 0.674 4.844 4.170 -0.000 0.000 0.306 68 I C -0.010 176.200 176.117 0.155 0.000 1.078 68 I CA -0.988 60.406 61.300 0.157 0.000 1.032 68 I CB 2.129 40.193 38.000 0.107 0.000 1.229 68 I HN 0.474 nan 8.210 nan 0.000 0.435 69 T N 1.213 115.834 114.554 0.113 0.000 2.860 69 T HA 0.140 4.490 4.350 -0.000 0.000 0.299 69 T C 0.927 175.672 174.700 0.075 0.000 1.045 69 T CA -0.465 61.687 62.100 0.087 0.000 1.071 69 T CB 1.322 70.230 68.868 0.067 0.000 0.985 69 T HN 0.718 nan 8.240 nan 0.000 0.537 70 L N 2.968 124.223 121.223 0.053 0.000 2.043 70 L HA 0.110 4.449 4.340 -0.000 0.000 0.212 70 L C 2.541 179.452 176.870 0.069 0.000 1.075 70 L CA 2.606 57.476 54.840 0.050 0.000 0.752 70 L CB -1.390 40.706 42.059 0.062 0.000 0.891 70 L HN 0.995 nan 8.230 nan 0.000 0.432 71 G N -1.277 107.566 108.800 0.072 0.000 2.446 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 71 G C 1.452 176.389 174.900 0.061 0.000 1.168 71 G CA 0.844 45.985 45.100 0.068 0.000 0.771 71 G HN 0.546 nan 8.290 nan 0.000 0.551 72 E N -0.393 119.844 120.200 0.062 0.000 2.110 72 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 72 E C 1.383 178.022 176.600 0.064 0.000 0.988 72 E CA -0.179 56.258 56.400 0.062 0.000 0.804 72 E CB -0.105 29.634 29.700 0.066 0.000 0.745 72 E HN 0.339 nan 8.360 nan 0.000 0.458 76 K N 1.620 122.061 120.400 0.068 0.000 2.032 76 K HA 0.108 4.428 4.320 -0.000 0.000 0.209 76 K C 2.150 178.809 176.600 0.098 0.000 1.048 76 K CA 1.209 57.546 56.287 0.083 0.000 0.927 76 K CB -0.559 31.984 32.500 0.071 0.000 0.712 76 K HN 0.351 nan 8.250 nan 0.000 0.441 77 L N 0.924 122.188 121.223 0.068 0.000 2.012 77 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 77 L C 2.407 179.338 176.870 0.102 0.000 1.073 77 L CA 1.541 56.417 54.840 0.061 0.000 0.748 77 L CB -0.438 41.637 42.059 0.027 0.000 0.891 77 L HN 0.259 nan 8.230 nan 0.000 0.431 78 E N -0.030 120.220 120.200 0.084 0.000 2.031 78 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 78 E C 2.224 178.882 176.600 0.096 0.000 0.994 78 E CA 1.032 57.480 56.400 0.081 0.000 0.800 78 E CB -0.051 29.685 29.700 0.059 0.000 0.752 78 E HN 0.337 nan 8.360 nan 0.000 0.447 79 K N 0.188 120.645 120.400 0.095 0.000 2.211 79 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 79 K C 2.031 178.693 176.600 0.102 0.000 1.047 79 K CA 0.850 57.187 56.287 0.083 0.000 0.935 79 K CB -0.225 32.319 32.500 0.073 0.000 0.728 79 K HN 0.203 nan 8.250 nan 0.000 0.452 80 Y N 1.979 122.295 120.300 0.026 0.000 2.256 80 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 80 Y C 0.335 176.252 175.900 0.028 0.000 1.155 80 Y CA 1.657 59.773 58.100 0.027 0.000 1.203 80 Y CB -0.078 38.399 38.460 0.029 0.000 0.980 80 Y HN 0.236 nan 8.280 nan 0.000 0.530 81 D N 0.660 121.137 120.400 0.129 0.000 2.705 81 D HA -0.188 4.452 4.640 -0.000 0.000 0.240 81 D C -0.799 175.559 176.300 0.096 0.000 1.137 81 D CA 1.001 55.041 54.000 0.066 0.000 0.677 81 D CB -1.353 39.444 40.800 -0.004 0.000 1.049 81 D HN 0.268 nan 8.370 nan 0.000 0.427 82 T N 2.156 116.859 114.554 0.248 0.000 2.908 82 T HA 0.059 4.408 4.350 -0.000 0.000 0.301 82 T C 0.468 175.251 174.700 0.138 0.000 1.019 82 T CA 0.299 62.543 62.100 0.240 0.000 1.152 82 T CB 0.477 69.492 68.868 0.245 0.000 0.966 82 T HN 0.376 nan 8.240 nan 0.000 0.540 83 D N 4.723 125.206 120.400 0.138 0.000 2.423 83 D HA -0.026 4.613 4.640 -0.000 0.000 0.238 83 D C -1.614 174.729 176.300 0.072 0.000 1.142 83 D CA -1.438 52.641 54.000 0.131 0.000 0.884 83 D CB 1.098 42.043 40.800 0.241 0.000 1.199 83 D HN 0.205 nan 8.370 nan 0.000 0.438 84 P HA -0.154 nan 4.420 nan 0.000 0.220 84 P C 1.308 178.494 177.300 -0.190 0.000 1.148 84 P CA 0.972 63.941 63.100 -0.219 0.000 0.803 84 P CB -0.063 31.365 31.700 -0.452 0.000 0.782 85 F N 0.552 120.563 119.950 0.101 0.000 2.098 85 F HA -0.074 4.453 4.527 -0.000 0.000 0.294 85 F C 2.615 178.524 175.800 0.181 0.000 1.107 85 F CA 1.508 59.582 58.000 0.122 0.000 1.234 85 F CB -2.060 36.982 39.000 0.070 0.000 1.002 85 F HN -0.143 nan 8.300 nan 0.000 0.472 86 T N -0.708 114.041 114.554 0.325 0.000 2.708 86 T HA -0.181 4.168 4.350 -0.000 0.000 0.266 86 T C 2.000 176.808 174.700 0.181 0.000 1.037 86 T CA 2.062 64.293 62.100 0.220 0.000 1.146 86 T CB -0.733 68.240 68.868 0.175 0.000 0.865 86 T HN 0.248 nan 8.240 nan 0.000 0.435 87 T N 1.994 116.649 114.554 0.169 0.000 2.635 87 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 87 T C 1.544 176.359 174.700 0.192 0.000 1.040 87 T CA 1.544 63.730 62.100 0.145 0.000 1.156 87 T CB -0.658 68.286 68.868 0.126 0.000 0.863 87 T HN 0.395 nan 8.240 nan 0.000 0.430 88 F N 2.277 122.295 119.950 0.113 0.000 2.095 88 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 88 F C 1.948 177.843 175.800 0.158 0.000 1.104 88 F CA 1.642 59.742 58.000 0.167 0.000 1.232 88 F CB -0.435 38.609 39.000 0.074 0.000 0.987 88 F HN 0.047 nan 8.300 nan 0.000 0.475 89 D N 0.227 120.715 120.400 0.146 0.000 2.144 89 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 89 D C 2.161 178.426 176.300 -0.057 0.000 0.984 89 D CA 1.104 55.115 54.000 0.017 0.000 0.834 89 D CB -0.183 40.705 40.800 0.146 0.000 0.955 89 D HN 0.213 nan 8.370 nan 0.000 0.465 90 K N -0.051 120.341 120.400 -0.015 0.000 2.155 90 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 90 K C 2.099 178.631 176.600 -0.115 0.000 1.052 90 K CA 0.407 56.669 56.287 -0.043 0.000 0.948 90 K CB 0.042 32.538 32.500 -0.007 0.000 0.728 90 K HN 0.279 nan 8.250 nan 0.000 0.448 91 L N -0.805 120.314 121.223 -0.174 0.000 2.425 91 L HA 0.064 4.404 4.340 -0.000 0.000 0.215 91 L C 1.898 178.416 176.870 -0.586 0.000 1.065 91 L CA 0.474 55.101 54.840 -0.354 0.000 0.842 91 L CB -0.078 41.752 42.059 -0.382 0.000 1.033 91 L HN 0.209 nan 8.230 nan 0.000 0.474 92 H N -1.129 117.730 119.070 -0.351 0.000 2.855 92 H HA 0.247 4.802 4.556 -0.000 0.000 0.259 92 H C 0.402 175.471 175.328 -0.432 0.000 0.972 92 H CA 0.049 55.848 56.048 -0.415 0.000 1.213 92 H CB 1.015 30.463 29.762 -0.522 0.000 1.451 92 H HN -0.041 nan 8.280 nan 0.000 0.484 93 V N 3.715 123.392 119.914 -0.395 0.000 2.479 93 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 93 V C 0.285 176.311 176.094 -0.113 0.000 1.031 93 V CA 0.304 62.465 62.300 -0.231 0.000 1.038 93 V CB 0.898 32.617 31.823 -0.174 0.000 0.981 93 V HN 0.286 nan 8.190 nan 0.000 0.478 94 Q N 2.452 122.216 119.800 -0.060 0.000 2.215 94 Q HA 0.474 4.814 4.340 -0.000 0.000 0.256 94 Q C 0.525 176.516 176.000 -0.014 0.000 0.972 94 Q CA -0.647 55.136 55.803 -0.033 0.000 0.889 94 Q CB 1.610 30.337 28.738 -0.018 0.000 1.281 94 Q HN 0.885 nan 8.270 nan 0.000 0.456 95 T N -1.833 112.715 114.554 -0.010 0.000 2.701 95 T HA 0.121 4.471 4.350 -0.000 0.000 0.303 95 T C 0.740 175.445 174.700 0.007 0.000 1.030 95 T CA -0.415 61.684 62.100 -0.001 0.000 1.010 95 T CB 0.391 69.257 68.868 -0.004 0.000 1.007 95 T HN 0.726 nan 8.240 nan 0.000 0.532 96 T N 0.000 114.560 114.554 0.010 0.000 3.816 96 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 96 T CA 0.000 62.108 62.100 0.013 0.000 1.349 96 T CB 0.000 68.876 68.868 0.014 0.000 0.612 96 T HN 0.000 nan 8.240 nan 0.000 0.658