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 3m8a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDSNTMSSFQ VDCFLWHIRK RFADNGLGDA PFLDRLRRDQ KSLKGRGNTL DATA SEQUENCE GLDIETATLV GKQIVEWILK E 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 0.000 1 M C 0.000 176.289 176.300 -0.018 0.000 0.000 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.000 1 M CB 0.000 32.585 32.600 -0.025 0.000 0.000 2 D N 1.028 121.418 120.400 -0.017 0.000 2.896 2 D HA 0.469 5.109 4.640 -0.000 0.000 0.241 2 D C -0.137 176.160 176.300 -0.005 0.000 1.188 2 D CA -0.261 53.733 54.000 -0.010 0.000 0.879 2 D CB 2.800 43.596 40.800 -0.007 0.000 1.553 2 D HN 0.736 nan 8.370 nan 0.000 0.515 3 S N 2.413 118.109 115.700 -0.006 0.000 2.356 3 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 3 S C 1.489 176.090 174.600 0.003 0.000 1.032 3 S CA 1.040 59.237 58.200 -0.005 0.000 1.005 3 S CB -0.085 63.106 63.200 -0.014 0.000 0.867 3 S HN 0.529 nan 8.310 nan 0.000 0.449 4 N N 0.986 119.688 118.700 0.004 0.000 2.223 4 N HA -0.049 4.690 4.740 -0.000 0.000 0.185 4 N C 1.698 177.226 175.510 0.030 0.000 1.016 4 N CA 1.313 54.370 53.050 0.012 0.000 0.863 4 N CB -0.771 37.721 38.487 0.010 0.000 0.983 4 N HN 0.332 nan 8.380 nan 0.000 0.429 5 T N 0.729 115.298 114.554 0.026 0.000 2.777 5 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 5 T C 1.945 176.689 174.700 0.072 0.000 1.040 5 T CA 0.939 63.060 62.100 0.036 0.000 1.141 5 T CB -0.071 68.801 68.868 0.007 0.000 0.868 5 T HN 0.223 nan 8.240 nan 0.000 0.444 6 M N 0.772 120.408 119.600 0.060 0.000 2.156 6 M HA -0.035 4.444 4.480 -0.000 0.000 0.264 6 M C 2.723 179.101 176.300 0.129 0.000 1.067 6 M CA 1.043 56.404 55.300 0.101 0.000 1.131 6 M CB -0.427 32.206 32.600 0.054 0.000 1.368 6 M HN 0.131 nan 8.290 nan 0.000 0.416 7 S N 0.473 116.215 115.700 0.070 0.000 2.359 7 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 7 S C 2.067 176.709 174.600 0.070 0.000 1.035 7 S CA 1.742 59.970 58.200 0.047 0.000 1.018 7 S CB -0.230 62.978 63.200 0.015 0.000 0.876 7 S HN 0.417 nan 8.310 nan 0.000 0.448 8 S N 0.931 116.684 115.700 0.087 0.000 2.368 8 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 8 S C 1.535 176.217 174.600 0.136 0.000 1.030 8 S CA 1.089 59.348 58.200 0.097 0.000 0.999 8 S CB -0.425 62.828 63.200 0.088 0.000 0.844 8 S HN 0.572 nan 8.310 nan 0.000 0.459 9 F N 2.347 122.309 119.950 0.021 0.000 2.146 9 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 9 F C 2.271 178.095 175.800 0.040 0.000 1.096 9 F CA 1.343 59.356 58.000 0.021 0.000 1.275 9 F CB -0.580 38.423 39.000 0.005 0.000 1.008 9 F HN 0.157 nan 8.300 nan 0.000 0.480 10 Q N -0.457 119.319 119.800 -0.040 0.000 2.020 10 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 10 Q C 2.414 178.383 176.000 -0.052 0.000 0.982 10 Q CA 1.984 57.725 55.803 -0.104 0.000 0.838 10 Q CB -0.793 27.945 28.738 0.000 0.000 0.899 10 Q HN 0.386 nan 8.270 nan 0.000 0.423 11 V N 1.393 121.320 119.914 0.022 0.000 2.343 11 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 11 V C 1.302 177.445 176.094 0.082 0.000 1.051 11 V CA 2.131 64.484 62.300 0.089 0.000 1.036 11 V CB -0.313 31.565 31.823 0.091 0.000 0.654 11 V HN 0.391 nan 8.190 nan 0.000 0.451 12 D N -0.876 119.534 120.400 0.018 0.000 2.144 12 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 12 D C 2.171 178.474 176.300 0.004 0.000 0.984 12 D CA 1.664 55.675 54.000 0.017 0.000 0.834 12 D CB -0.457 40.358 40.800 0.025 0.000 0.955 12 D HN 0.524 nan 8.370 nan 0.000 0.465 13 C N 0.292 119.510 119.300 -0.138 0.000 2.432 13 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 13 C C 2.485 177.570 174.990 0.159 0.000 1.249 13 C CA 0.058 59.010 59.018 -0.110 0.000 1.725 13 C CB -1.123 26.399 27.740 -0.363 0.000 2.028 13 C HN 0.264 nan 8.230 nan 0.000 0.477 14 F N 1.343 121.306 119.950 0.022 0.000 2.146 14 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 14 F C 2.062 177.960 175.800 0.162 0.000 1.096 14 F CA 1.380 59.439 58.000 0.099 0.000 1.275 14 F CB -0.622 38.407 39.000 0.049 0.000 1.008 14 F HN 0.110 nan 8.300 nan 0.000 0.480 15 L N -1.511 119.700 121.223 -0.020 0.000 2.131 15 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 15 L C 2.282 179.104 176.870 -0.081 0.000 1.092 15 L CA 1.496 56.265 54.840 -0.117 0.000 0.759 15 L CB -0.921 41.133 42.059 -0.008 0.000 0.903 15 L HN 0.392 nan 8.230 nan 0.000 0.435 16 W N 0.414 121.651 121.300 -0.104 0.000 2.388 16 W HA -0.230 4.430 4.660 0.000 0.000 0.294 16 W C 2.759 179.244 176.519 -0.056 0.000 1.212 16 W CA 1.838 59.136 57.345 -0.078 0.000 1.271 16 W CB -0.143 29.286 29.460 -0.052 0.000 1.126 16 W HN 0.214 nan 8.180 nan 0.000 0.535 17 H N -0.006 119.108 119.070 0.072 0.000 2.353 17 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 17 H C 2.016 177.184 175.328 -0.267 0.000 1.090 17 H CA 3.046 59.070 56.048 -0.039 0.000 1.327 17 H CB -0.510 29.297 29.762 0.076 0.000 1.383 17 H HN 0.206 nan 8.280 nan 0.000 0.508 18 I N 0.164 120.464 120.570 -0.449 0.000 2.127 18 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 18 I C 2.637 178.583 176.117 -0.285 0.000 1.075 18 I CA 1.537 62.587 61.300 -0.418 0.000 1.334 18 I CB -0.349 37.406 38.000 -0.408 0.000 1.040 18 I HN 0.282 nan 8.210 nan 0.000 0.405 19 R N 0.703 121.028 120.500 -0.290 0.000 2.091 19 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 19 R C 2.348 178.530 176.300 -0.197 0.000 1.136 19 R CA 1.496 57.504 56.100 -0.153 0.000 0.959 19 R CB -0.390 29.697 30.300 -0.354 0.000 0.856 19 R HN 0.355 nan 8.270 nan 0.000 0.437 20 K N 0.698 120.730 120.400 -0.613 0.000 2.057 20 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 20 K C 2.143 178.581 176.600 -0.271 0.000 1.049 20 K CA 1.119 57.062 56.287 -0.573 0.000 0.931 20 K CB 0.107 32.101 32.500 -0.843 0.000 0.714 20 K HN 0.021 nan 8.250 nan 0.000 0.440 21 R N -0.201 120.117 120.500 -0.303 0.000 2.092 21 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 21 R C 2.245 178.492 176.300 -0.088 0.000 1.119 21 R CA 1.157 57.132 56.100 -0.208 0.000 0.970 21 R CB -0.585 29.543 30.300 -0.287 0.000 0.864 21 R HN 0.294 nan 8.270 nan 0.000 0.440 22 F N 1.621 121.455 119.950 -0.194 0.000 2.075 22 F HA -0.185 4.341 4.527 -0.000 0.000 0.297 22 F C 2.363 178.067 175.800 -0.159 0.000 1.113 22 F CA 1.614 59.509 58.000 -0.176 0.000 1.218 22 F CB -0.415 38.471 39.000 -0.190 0.000 0.984 22 F HN 0.006 nan 8.300 nan 0.000 0.472 23 A N 0.060 122.924 122.820 0.073 0.000 1.940 23 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 23 A C 1.923 179.447 177.584 -0.100 0.000 1.176 23 A CA 2.086 54.129 52.037 0.010 0.000 0.631 23 A CB -1.114 17.975 19.000 0.149 0.000 0.814 23 A HN 0.498 nan 8.150 nan 0.000 0.446 24 D N 0.150 120.493 120.400 -0.096 0.000 2.218 24 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 24 D C 1.227 177.454 176.300 -0.122 0.000 0.976 24 D CA 0.831 54.777 54.000 -0.090 0.000 0.853 24 D CB -0.394 40.362 40.800 -0.074 0.000 0.939 24 D HN 0.447 nan 8.370 nan 0.000 0.481 25 N N 0.012 118.598 118.700 -0.189 0.000 2.449 25 N HA 0.021 4.761 4.740 -0.000 0.000 0.191 25 N C 0.957 176.316 175.510 -0.252 0.000 1.161 25 N CA 0.656 53.578 53.050 -0.213 0.000 0.863 25 N CB 0.770 39.110 38.487 -0.245 0.000 0.980 25 N HN 0.168 nan 8.380 nan 0.000 0.458 26 G N 1.098 109.749 108.800 -0.248 0.000 2.176 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 26 G C 0.686 175.395 174.900 -0.318 0.000 1.024 26 G CA 0.049 45.017 45.100 -0.220 0.000 0.755 26 G HN 0.362 nan 8.290 nan 0.000 0.507 27 L N -0.147 120.731 121.223 -0.575 0.000 2.554 27 L HA 0.333 4.673 4.340 -0.000 0.000 0.225 27 L C 1.853 178.338 176.870 -0.642 0.000 1.104 27 L CA 0.424 54.778 54.840 -0.811 0.000 0.866 27 L CB 0.095 41.246 42.059 -1.512 0.000 1.047 27 L HN 0.346 nan 8.230 nan 0.000 0.468 28 G N 0.525 109.076 108.800 -0.415 0.000 2.420 28 G HA2 0.325 4.285 3.960 -0.000 0.000 0.284 28 G HA3 0.325 4.285 3.960 -0.000 0.000 0.284 28 G C -0.735 174.170 174.900 0.009 0.000 1.177 28 G CA -0.377 44.653 45.100 -0.117 0.000 0.841 28 G HN 0.151 nan 8.290 nan 0.000 0.527 29 D N 0.503 120.955 120.400 0.086 0.000 2.451 29 D HA 0.428 5.068 4.640 -0.000 0.000 0.259 29 D C 1.475 177.854 176.300 0.131 0.000 1.201 29 D CA -0.025 54.024 54.000 0.083 0.000 1.028 29 D CB 0.912 41.755 40.800 0.070 0.000 1.095 29 D HN 0.366 nan 8.370 nan 0.000 0.539 30 A N 0.025 122.897 122.820 0.087 0.000 1.873 30 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 30 A C -0.390 177.251 177.584 0.095 0.000 1.193 30 A CA 1.806 53.891 52.037 0.080 0.000 0.629 30 A CB -1.897 17.133 19.000 0.051 0.000 0.826 30 A HN 0.592 nan 8.150 nan 0.000 0.447 31 P HA -0.125 nan 4.420 nan 0.000 0.218 31 P C 1.405 178.768 177.300 0.104 0.000 1.149 31 P CA 0.911 64.061 63.100 0.084 0.000 0.817 31 P CB -0.138 31.608 31.700 0.075 0.000 0.785 32 F N 0.175 120.140 119.950 0.026 0.000 2.146 32 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 32 F C 1.937 177.752 175.800 0.025 0.000 1.096 32 F CA 1.380 59.395 58.000 0.025 0.000 1.275 32 F CB -0.680 38.357 39.000 0.061 0.000 1.008 32 F HN -0.269 nan 8.300 nan 0.000 0.480 33 L N -0.146 121.211 121.223 0.223 0.000 2.141 33 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 33 L C 1.976 178.868 176.870 0.035 0.000 1.094 33 L CA 1.642 56.557 54.840 0.125 0.000 0.763 33 L CB -0.739 41.399 42.059 0.132 0.000 0.908 33 L HN 0.167 nan 8.230 nan 0.000 0.437 34 D N 0.058 120.475 120.400 0.028 0.000 2.123 34 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 34 D C 2.351 178.643 176.300 -0.014 0.000 0.976 34 D CA 1.034 55.044 54.000 0.016 0.000 0.831 34 D CB 0.169 40.982 40.800 0.022 0.000 0.974 34 D HN 0.051 nan 8.370 nan 0.000 0.469 35 R N -0.404 120.053 120.500 -0.071 0.000 2.120 35 R HA -0.097 4.242 4.340 -0.000 0.000 0.234 35 R C 2.233 178.475 176.300 -0.097 0.000 1.123 35 R CA 0.698 56.733 56.100 -0.107 0.000 0.975 35 R CB -0.356 29.829 30.300 -0.193 0.000 0.866 35 R HN 0.259 nan 8.270 nan 0.000 0.446 36 L N 1.135 122.261 121.223 -0.161 0.000 2.027 36 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 36 L C 2.579 179.599 176.870 0.249 0.000 1.074 36 L CA 1.627 56.442 54.840 -0.042 0.000 0.745 36 L CB -0.378 41.562 42.059 -0.199 0.000 0.898 36 L HN 0.011 nan 8.230 nan 0.000 0.433 37 R N -0.354 120.229 120.500 0.138 0.000 2.080 37 R HA -0.238 4.101 4.340 -0.000 0.000 0.236 37 R C 2.573 178.939 176.300 0.109 0.000 1.137 37 R CA 2.009 58.192 56.100 0.140 0.000 0.943 37 R CB -0.483 29.866 30.300 0.082 0.000 0.846 37 R HN 0.396 nan 8.270 nan 0.000 0.431 38 R N 0.244 120.787 120.500 0.071 0.000 2.073 38 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 38 R C 1.415 177.741 176.300 0.045 0.000 1.134 38 R CA 2.231 58.357 56.100 0.044 0.000 0.952 38 R CB -0.417 29.899 30.300 0.026 0.000 0.850 38 R HN 0.265 nan 8.270 nan 0.000 0.433 39 D N 0.378 120.831 120.400 0.087 0.000 2.182 39 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 39 D C 1.850 178.107 176.300 -0.071 0.000 0.986 39 D CA 1.086 55.137 54.000 0.086 0.000 0.847 39 D CB -0.208 40.718 40.800 0.210 0.000 0.942 39 D HN 0.451 nan 8.370 nan 0.000 0.467 40 Q N 0.560 120.298 119.800 -0.103 0.000 2.050 40 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 40 Q C 1.788 177.622 176.000 -0.277 0.000 0.980 40 Q CA 1.249 56.753 55.803 -0.499 0.000 0.840 40 Q CB 0.172 28.736 28.738 -0.289 0.000 0.898 40 Q HN 0.181 nan 8.270 nan 0.000 0.424 41 K N -0.184 120.147 120.400 -0.115 0.000 2.057 41 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 41 K C 2.319 178.884 176.600 -0.057 0.000 1.050 41 K CA 1.291 57.536 56.287 -0.070 0.000 0.935 41 K CB -0.266 32.217 32.500 -0.028 0.000 0.715 41 K HN 0.065 nan 8.250 nan 0.000 0.439 42 S N 1.136 116.810 115.700 -0.044 0.000 2.382 42 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 42 S C 1.897 176.496 174.600 -0.001 0.000 1.027 42 S CA 0.916 59.106 58.200 -0.016 0.000 0.991 42 S CB -0.133 63.068 63.200 0.002 0.000 0.823 42 S HN 0.198 nan 8.310 nan 0.000 0.469 43 L N 0.559 121.760 121.223 -0.037 0.000 2.109 43 L HA 0.009 4.348 4.340 -0.000 0.000 0.207 43 L C 2.631 179.557 176.870 0.092 0.000 1.086 43 L CA 1.036 55.905 54.840 0.048 0.000 0.760 43 L CB -0.337 41.641 42.059 -0.135 0.000 0.910 43 L HN 0.256 nan 8.230 nan 0.000 0.437 44 K N -0.009 120.373 120.400 -0.030 0.000 2.057 44 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 44 K C 2.109 178.698 176.600 -0.019 0.000 1.049 44 K CA 1.382 57.655 56.287 -0.024 0.000 0.931 44 K CB -0.449 32.016 32.500 -0.060 0.000 0.714 44 K HN 0.390 nan 8.250 nan 0.000 0.440 45 G N 1.287 110.071 108.800 -0.026 0.000 2.404 45 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 45 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 45 G C 1.463 176.318 174.900 -0.075 0.000 1.174 45 G CA 0.526 45.601 45.100 -0.042 0.000 0.780 45 G HN 0.211 nan 8.290 nan 0.000 0.537 46 R N 0.095 120.555 120.500 -0.066 0.000 2.091 46 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 46 R C 2.894 178.910 176.300 -0.474 0.000 1.136 46 R CA 1.131 57.124 56.100 -0.179 0.000 0.959 46 R CB -0.592 29.689 30.300 -0.030 0.000 0.856 46 R HN 0.366 nan 8.270 nan 0.000 0.437 47 G N 0.650 109.186 108.800 -0.440 0.000 2.418 47 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 47 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 47 G C 1.222 175.967 174.900 -0.258 0.000 1.158 47 G CA 1.026 45.839 45.100 -0.480 0.000 0.771 47 G HN 0.326 nan 8.290 nan 0.000 0.545 48 N N -0.098 118.513 118.700 -0.148 0.000 2.120 48 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 48 N C 2.188 177.628 175.510 -0.118 0.000 1.024 48 N CA 1.944 54.933 53.050 -0.102 0.000 0.852 48 N CB -0.224 38.223 38.487 -0.068 0.000 1.003 48 N HN 0.199 nan 8.380 nan 0.000 0.424 49 T N 0.077 114.544 114.554 -0.144 0.000 2.821 49 T HA 0.007 4.356 4.350 -0.000 0.000 0.267 49 T C 1.574 176.183 174.700 -0.151 0.000 1.046 49 T CA 0.854 62.876 62.100 -0.130 0.000 1.139 49 T CB -0.091 68.705 68.868 -0.120 0.000 0.871 49 T HN 0.189 nan 8.240 nan 0.000 0.454 50 L N 0.141 121.226 121.223 -0.231 0.000 2.509 50 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 50 L C 1.754 178.526 176.870 -0.163 0.000 1.123 50 L CA 0.209 54.916 54.840 -0.222 0.000 0.856 50 L CB -0.325 41.521 42.059 -0.355 0.000 0.985 50 L HN 0.436 nan 8.230 nan 0.000 0.456 51 G N 1.280 109.992 108.800 -0.147 0.000 2.221 51 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 51 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 51 G C -0.125 174.730 174.900 -0.076 0.000 1.041 51 G CA -0.017 45.027 45.100 -0.092 0.000 0.807 51 G HN 0.239 nan 8.290 nan 0.000 0.502 52 L N 0.070 121.226 121.223 -0.111 0.000 2.341 52 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 52 L C 0.170 177.086 176.870 0.076 0.000 1.005 52 L CA -1.126 53.704 54.840 -0.016 0.000 0.818 52 L CB 1.739 43.796 42.059 -0.004 0.000 1.259 52 L HN 0.208 nan 8.230 nan 0.000 0.418 53 D N 1.865 122.324 120.400 0.099 0.000 2.425 53 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 53 D C 0.925 177.325 176.300 0.166 0.000 1.147 53 D CA 0.151 54.210 54.000 0.099 0.000 0.879 53 D CB 1.091 41.925 40.800 0.056 0.000 1.179 53 D HN 0.376 nan 8.370 nan 0.000 0.456 54 I N 2.601 123.256 120.570 0.141 0.000 2.202 54 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 54 I C 2.221 178.347 176.117 0.014 0.000 1.091 54 I CA 0.825 62.176 61.300 0.084 0.000 1.368 54 I CB -0.224 37.797 38.000 0.035 0.000 1.058 54 I HN 0.647 nan 8.210 nan 0.000 0.410 55 E N 0.178 120.391 120.200 0.022 0.000 2.065 55 E HA -0.314 4.035 4.350 -0.000 0.000 0.201 55 E C 2.166 178.767 176.600 0.001 0.000 1.016 55 E CA 2.191 58.597 56.400 0.010 0.000 0.818 55 E CB -0.084 29.625 29.700 0.016 0.000 0.749 55 E HN 0.310 nan 8.360 nan 0.000 0.453 56 T N -0.958 113.605 114.554 0.015 0.000 2.904 56 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 56 T C 1.581 176.285 174.700 0.006 0.000 1.059 56 T CA 1.091 63.197 62.100 0.009 0.000 1.137 56 T CB -0.186 68.692 68.868 0.017 0.000 0.879 56 T HN 0.326 nan 8.240 nan 0.000 0.467 57 A N 0.483 123.315 122.820 0.021 0.000 1.930 57 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 57 A C 2.507 180.046 177.584 -0.076 0.000 1.175 57 A CA 2.143 54.171 52.037 -0.016 0.000 0.627 57 A CB -1.090 17.880 19.000 -0.049 0.000 0.815 57 A HN 0.537 nan 8.150 nan 0.000 0.443 58 T N 0.701 115.219 114.554 -0.059 0.000 2.746 58 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 58 T C 1.804 176.482 174.700 -0.037 0.000 1.039 58 T CA 1.489 63.594 62.100 0.009 0.000 1.142 58 T CB -0.404 68.480 68.868 0.026 0.000 0.866 58 T HN 0.379 nan 8.240 nan 0.000 0.444 59 L N 0.757 121.938 121.223 -0.070 0.000 2.046 59 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 59 L C 2.676 179.465 176.870 -0.134 0.000 1.077 59 L CA 0.853 55.625 54.840 -0.112 0.000 0.747 59 L CB -0.761 41.256 42.059 -0.071 0.000 0.896 59 L HN 0.148 nan 8.230 nan 0.000 0.432 60 V N 0.187 120.050 119.914 -0.086 0.000 2.358 60 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 60 V C 2.647 178.681 176.094 -0.101 0.000 1.047 60 V CA 1.929 64.183 62.300 -0.078 0.000 1.035 60 V CB -1.266 30.535 31.823 -0.037 0.000 0.658 60 V HN 0.554 nan 8.190 nan 0.000 0.452 61 G N -0.300 108.450 108.800 -0.084 0.000 2.422 61 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 61 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 61 G C 1.622 176.384 174.900 -0.231 0.000 1.146 61 G CA 1.117 46.196 45.100 -0.035 0.000 0.769 61 G HN 0.507 nan 8.290 nan 0.000 0.547 62 K N 0.107 120.105 120.400 -0.669 0.000 2.032 62 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 62 K C 2.610 178.870 176.600 -0.567 0.000 1.048 62 K CA 1.699 57.158 56.287 -1.381 0.000 0.927 62 K CB -0.200 31.655 32.500 -1.076 0.000 0.712 62 K HN 0.381 nan 8.250 nan 0.000 0.441 63 Q N 0.192 119.817 119.800 -0.291 0.000 2.167 63 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 63 Q C 2.125 178.113 176.000 -0.019 0.000 0.970 63 Q CA 1.494 57.227 55.803 -0.117 0.000 0.855 63 Q CB -0.037 28.652 28.738 -0.083 0.000 0.911 63 Q HN 0.396 nan 8.270 nan 0.000 0.438 64 I N -0.338 120.213 120.570 -0.031 0.000 2.202 64 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 64 I C 2.092 178.307 176.117 0.162 0.000 1.091 64 I CA 0.799 62.129 61.300 0.050 0.000 1.368 64 I CB -0.207 37.802 38.000 0.015 0.000 1.058 64 I HN 0.035 nan 8.210 nan 0.000 0.410 65 V N 0.672 120.652 119.914 0.111 0.000 2.358 65 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 65 V C 2.341 178.525 176.094 0.150 0.000 1.047 65 V CA 1.829 64.236 62.300 0.179 0.000 1.035 65 V CB -0.667 31.350 31.823 0.324 0.000 0.658 65 V HN 0.413 nan 8.190 nan 0.000 0.452 66 E N -1.142 119.106 120.200 0.080 0.000 2.085 66 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 66 E C 1.925 178.583 176.600 0.097 0.000 0.994 66 E CA 1.870 58.310 56.400 0.067 0.000 0.801 66 E CB -0.248 29.462 29.700 0.017 0.000 0.743 66 E HN 0.774 nan 8.360 nan 0.000 0.453 67 W N 1.106 122.396 121.300 -0.016 0.000 2.363 67 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 67 W C 1.782 178.305 176.519 0.006 0.000 1.212 67 W CA 1.231 58.572 57.345 -0.007 0.000 1.260 67 W CB -0.101 29.352 29.460 -0.012 0.000 1.131 67 W HN -0.041 nan 8.180 nan 0.000 0.530 68 I N 0.317 121.041 120.570 0.258 0.000 2.202 68 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 68 I C 2.366 178.445 176.117 -0.064 0.000 1.091 68 I CA 1.450 62.820 61.300 0.117 0.000 1.368 68 I CB -0.697 37.436 38.000 0.222 0.000 1.058 68 I HN -0.037 nan 8.210 nan 0.000 0.410 69 L N 0.360 121.577 121.223 -0.010 0.000 2.083 69 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 69 L C 2.561 179.373 176.870 -0.095 0.000 1.083 69 L CA 1.342 56.165 54.840 -0.028 0.000 0.752 69 L CB -0.648 41.425 42.059 0.023 0.000 0.899 69 L HN 0.224 nan 8.230 nan 0.000 0.433 70 K N 0.275 120.583 120.400 -0.154 0.000 2.097 70 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 70 K C 1.033 177.459 176.600 -0.290 0.000 1.049 70 K CA 0.959 57.123 56.287 -0.205 0.000 0.933 70 K CB 0.238 32.600 32.500 -0.231 0.000 0.717 70 K HN 0.105 nan 8.250 nan 0.000 0.442 71 E N 0.000 119.928 120.200 -0.453 0.000 0.000 71 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 71 E CA 0.000 56.123 56.400 -0.462 0.000 0.000 71 E CB 0.000 29.179 29.700 -0.869 0.000 0.000 71 E HN 0.000 nan 8.360 nan 0.000 0.000