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 3eul_1_D DATA FIRST_RESID 12 DATA SEQUENCE VVGDDHPLFR EGVVRALSLS GSVNVVGEAD DXXXXXXXXX XXXPDVALLD DATA SEQUENCE YRMPXXXXXX XXXXXXXXXX XXXVLLISAH DXXXXXXXXX XQGAAGFLLK DATA SEQUENCE DSTRTEIVKA VLD 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 0.000 176.100 176.094 0.010 0.000 1.182 12 V CA 0.000 62.304 62.300 0.007 0.000 1.235 12 V CB 0.000 31.826 31.823 0.005 0.000 1.184 13 V N 3.405 123.327 119.914 0.014 0.000 2.483 13 V HA 0.928 5.048 4.120 0.000 0.000 0.295 13 V C 0.661 176.769 176.094 0.022 0.000 1.035 13 V CA 0.067 62.381 62.300 0.024 0.000 0.896 13 V CB 2.045 33.887 31.823 0.031 0.000 0.986 13 V HN 0.978 nan 8.190 nan 0.000 0.447 14 G N 2.651 111.464 108.800 0.021 0.000 2.702 14 G HA2 0.651 4.611 3.960 0.000 0.000 0.295 14 G HA3 0.651 4.611 3.960 0.000 0.000 0.295 14 G C -1.581 173.317 174.900 -0.003 0.000 1.446 14 G CA -0.164 44.939 45.100 0.005 0.000 0.983 14 G HN 0.599 nan 8.290 nan 0.000 0.520 15 D N 1.361 121.758 120.400 -0.005 0.000 2.745 15 D HA 0.071 4.711 4.640 0.000 0.000 0.221 15 D C -0.498 175.780 176.300 -0.036 0.000 1.237 15 D CA -0.346 53.629 54.000 -0.040 0.000 0.781 15 D CB 2.395 43.215 40.800 0.034 0.000 1.575 15 D HN 0.448 nan 8.370 nan 0.000 0.482 16 D N 0.612 120.945 120.400 -0.111 0.000 2.349 16 D HA -0.024 4.616 4.640 0.000 0.000 0.214 16 D C -0.245 176.099 176.300 0.074 0.000 1.063 16 D CA 0.225 54.201 54.000 -0.040 0.000 0.847 16 D CB -0.218 40.549 40.800 -0.056 0.000 0.933 16 D HN 0.384 nan 8.370 nan 0.000 0.513 17 H N 1.086 120.173 119.070 0.028 0.000 2.741 17 H HA 0.197 4.753 4.556 0.000 0.000 0.282 17 H C -1.577 173.805 175.328 0.088 0.000 1.122 17 H CA -2.037 54.043 56.048 0.054 0.000 1.293 17 H CB 1.699 31.497 29.762 0.061 0.000 1.415 17 H HN -0.063 nan 8.280 nan 0.000 0.472 18 P HA -0.226 nan 4.420 nan 0.000 0.216 18 P C 1.246 178.612 177.300 0.110 0.000 1.153 18 P CA 1.250 64.417 63.100 0.112 0.000 0.858 18 P CB 0.341 32.084 31.700 0.071 0.000 0.789 19 L N -3.332 117.960 121.223 0.115 0.000 2.179 19 L HA -0.070 4.270 4.340 0.000 0.000 0.208 19 L C 2.347 179.275 176.870 0.096 0.000 1.096 19 L CA 0.763 55.650 54.840 0.078 0.000 0.779 19 L CB -0.682 41.408 42.059 0.051 0.000 0.922 19 L HN -0.091 nan 8.230 nan 0.000 0.443 20 F N 0.916 120.903 119.950 0.061 0.000 2.102 20 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 20 F C 2.800 178.621 175.800 0.034 0.000 1.105 20 F CA 1.524 59.559 58.000 0.057 0.000 1.239 20 F CB -0.088 38.971 39.000 0.099 0.000 0.991 20 F HN -0.146 nan 8.300 nan 0.000 0.474 21 R N 0.384 121.020 120.500 0.227 0.000 2.096 21 R HA -0.146 4.194 4.340 0.000 0.000 0.235 21 R C 2.212 178.513 176.300 0.002 0.000 1.127 21 R CA 1.795 57.964 56.100 0.116 0.000 0.968 21 R CB -0.242 30.130 30.300 0.120 0.000 0.861 21 R HN 0.385 nan 8.270 nan 0.000 0.440 22 E N -0.921 119.279 120.200 -0.001 0.000 2.031 22 E HA -0.152 4.198 4.350 0.000 0.000 0.193 22 E C 1.992 178.538 176.600 -0.091 0.000 0.994 22 E CA 1.214 57.594 56.400 -0.033 0.000 0.800 22 E CB -0.322 29.369 29.700 -0.014 0.000 0.752 22 E HN 0.548 nan 8.360 nan 0.000 0.447 23 G N 1.691 110.399 108.800 -0.152 0.000 2.491 23 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 23 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 23 G C 1.824 176.561 174.900 -0.272 0.000 1.180 23 G CA 1.285 46.243 45.100 -0.237 0.000 0.774 23 G HN 0.143 nan 8.290 nan 0.000 0.562 24 V N 0.447 120.147 119.914 -0.356 0.000 2.255 24 V HA -0.190 3.930 4.120 0.000 0.000 0.247 24 V C 3.066 179.091 176.094 -0.115 0.000 1.051 24 V CA 1.720 63.874 62.300 -0.243 0.000 1.018 24 V CB -0.552 31.178 31.823 -0.155 0.000 0.641 24 V HN 0.261 nan 8.190 nan 0.000 0.445 25 V N -0.095 119.772 119.914 -0.079 0.000 2.515 25 V HA -0.210 3.910 4.120 0.000 0.000 0.250 25 V C 2.543 178.608 176.094 -0.048 0.000 1.058 25 V CA 1.991 64.264 62.300 -0.045 0.000 1.064 25 V CB -0.865 30.943 31.823 -0.025 0.000 0.675 25 V HN 0.470 nan 8.190 nan 0.000 0.461 26 R N 0.505 120.967 120.500 -0.063 0.000 2.066 26 R HA -0.144 4.196 4.340 0.000 0.000 0.232 26 R C 2.381 178.648 176.300 -0.054 0.000 1.131 26 R CA 1.686 57.753 56.100 -0.054 0.000 0.955 26 R CB -0.475 29.788 30.300 -0.060 0.000 0.851 26 R HN 0.466 nan 8.270 nan 0.000 0.432 27 A N 1.394 124.170 122.820 -0.072 0.000 1.917 27 A HA -0.163 4.157 4.320 0.000 0.000 0.219 27 A C 2.293 179.852 177.584 -0.042 0.000 1.182 27 A CA 1.412 53.412 52.037 -0.061 0.000 0.633 27 A CB -0.581 18.371 19.000 -0.081 0.000 0.819 27 A HN 0.347 nan 8.150 nan 0.000 0.448 28 L N -0.720 120.479 121.223 -0.041 0.000 2.109 28 L HA -0.112 4.228 4.340 0.000 0.000 0.207 28 L C 2.774 179.631 176.870 -0.021 0.000 1.086 28 L CA 1.328 56.152 54.840 -0.027 0.000 0.760 28 L CB -0.516 41.529 42.059 -0.023 0.000 0.910 28 L HN 0.313 nan 8.230 nan 0.000 0.437 29 S N 0.262 115.947 115.700 -0.024 0.000 2.399 29 S HA -0.111 4.359 4.470 0.000 0.000 0.231 29 S C 1.969 176.558 174.600 -0.017 0.000 1.022 29 S CA 1.138 59.327 58.200 -0.019 0.000 0.983 29 S CB -0.221 62.968 63.200 -0.020 0.000 0.803 29 S HN 0.285 nan 8.310 nan 0.000 0.480 30 L N 1.741 122.952 121.223 -0.021 0.000 2.217 30 L HA -0.071 4.269 4.340 0.000 0.000 0.211 30 L C 2.673 179.534 176.870 -0.015 0.000 1.107 30 L CA 1.046 55.875 54.840 -0.018 0.000 0.783 30 L CB -0.600 41.447 42.059 -0.022 0.000 0.919 30 L HN 0.426 nan 8.230 nan 0.000 0.442 31 S N -0.192 115.499 115.700 -0.015 0.000 2.374 31 S HA -0.185 4.285 4.470 0.000 0.000 0.227 31 S C 1.868 176.463 174.600 -0.008 0.000 1.037 31 S CA 1.339 59.532 58.200 -0.011 0.000 1.024 31 S CB -0.634 62.560 63.200 -0.010 0.000 0.861 31 S HN 0.569 nan 8.310 nan 0.000 0.456 32 G N -0.121 108.674 108.800 -0.008 0.000 2.225 32 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 32 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 32 G C 1.079 175.976 174.900 -0.005 0.000 0.988 32 G CA 0.707 45.803 45.100 -0.006 0.000 0.625 32 G HN 0.768 nan 8.290 nan 0.000 0.527 33 S N -0.869 114.828 115.700 -0.005 0.000 2.483 33 S HA 0.428 4.898 4.470 0.000 0.000 0.221 33 S C 0.856 175.454 174.600 -0.003 0.000 1.030 33 S CA 0.773 58.971 58.200 -0.003 0.000 0.925 33 S CB 0.855 64.053 63.200 -0.003 0.000 0.795 33 S HN 0.562 nan 8.310 nan 0.000 0.511 34 V N 3.112 123.023 119.914 -0.005 0.000 2.547 34 V HA 0.507 4.627 4.120 0.000 0.000 0.299 34 V C -0.391 175.700 176.094 -0.005 0.000 1.040 34 V CA -0.946 61.351 62.300 -0.005 0.000 0.913 34 V CB 1.654 33.473 31.823 -0.006 0.000 0.992 34 V HN 0.190 nan 8.190 nan 0.000 0.449 35 N N 2.600 121.298 118.700 -0.003 0.000 2.531 35 N HA 0.281 5.021 4.740 0.000 0.000 0.268 35 N C -0.909 174.599 175.510 -0.002 0.000 1.023 35 N CA -0.341 52.708 53.050 -0.003 0.000 0.896 35 N CB 1.795 40.281 38.487 -0.002 0.000 1.233 35 N HN 0.384 nan 8.380 nan 0.000 0.512 36 V N 4.575 124.487 119.914 -0.003 0.000 2.377 36 V HA -0.018 4.102 4.120 0.000 0.000 0.254 36 V C 1.911 178.005 176.094 -0.000 0.000 1.060 36 V CA -0.100 62.199 62.300 -0.002 0.000 1.068 36 V CB 0.090 31.911 31.823 -0.003 0.000 1.113 36 V HN 0.586 nan 8.190 nan 0.000 0.484 37 V N 2.384 122.299 119.914 0.001 0.000 2.970 37 V HA 0.414 4.534 4.120 0.000 0.000 0.260 37 V C 0.908 177.003 176.094 0.002 0.000 1.100 37 V CA 1.167 63.468 62.300 0.001 0.000 1.122 37 V CB -0.648 31.176 31.823 0.001 0.000 0.721 37 V HN 0.874 nan 8.190 nan 0.000 0.483 38 G N -0.769 108.033 108.800 0.003 0.000 2.596 38 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 38 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 38 G C -1.582 173.321 174.900 0.006 0.000 1.513 38 G CA -0.742 44.360 45.100 0.004 0.000 0.851 38 G HN 0.292 nan 8.290 nan 0.000 0.548 39 E N -0.555 119.650 120.200 0.007 0.000 2.244 39 E HA 0.748 5.098 4.350 0.000 0.000 0.266 39 E C -0.268 176.338 176.600 0.009 0.000 0.914 39 E CA -0.934 55.472 56.400 0.011 0.000 0.794 39 E CB 2.538 32.247 29.700 0.014 0.000 1.210 39 E HN 0.866 nan 8.360 nan 0.000 0.414 40 A N 1.540 124.366 122.820 0.009 0.000 2.515 40 A HA 0.442 4.762 4.320 0.000 0.000 0.298 40 A C -1.031 176.554 177.584 0.002 0.000 1.059 40 A CA -0.741 51.298 52.037 0.003 0.000 0.698 40 A CB 1.129 20.128 19.000 -0.002 0.000 1.289 40 A HN 0.754 nan 8.150 nan 0.000 0.404 41 D N 0.049 120.447 120.400 -0.003 0.000 2.527 41 D HA 0.248 4.888 4.640 0.000 0.000 0.224 41 D C -0.335 175.954 176.300 -0.019 0.000 1.217 41 D CA 0.208 54.204 54.000 -0.008 0.000 0.819 41 D CB 0.202 41.006 40.800 0.006 0.000 1.061 41 D HN 0.359 nan 8.370 nan 0.000 0.515 56 D N 0.344 120.747 120.400 0.005 0.000 2.078 56 D HA -0.000 4.640 4.640 0.000 0.000 0.193 56 D C 0.646 176.951 176.300 0.008 0.000 0.990 56 D CA 1.472 55.476 54.000 0.006 0.000 0.827 56 D CB 0.172 40.975 40.800 0.005 0.000 0.975 56 D HN 0.060 nan 8.370 nan 0.000 0.451 57 V N -0.059 119.859 119.914 0.008 0.000 2.760 57 V HA 0.567 4.687 4.120 0.000 0.000 0.309 57 V C -0.707 175.392 176.094 0.009 0.000 1.077 57 V CA -1.101 61.204 62.300 0.009 0.000 0.910 57 V CB 2.056 33.885 31.823 0.009 0.000 1.008 57 V HN 0.171 nan 8.190 nan 0.000 0.424 58 A N 4.556 127.381 122.820 0.009 0.000 2.322 58 A HA 0.714 5.034 4.320 0.000 0.000 0.327 58 A C -0.845 176.743 177.584 0.007 0.000 1.394 58 A CA -0.355 51.686 52.037 0.008 0.000 0.921 58 A CB 0.362 19.366 19.000 0.007 0.000 1.153 58 A HN 0.767 nan 8.150 nan 0.000 0.523 59 L N 4.646 125.874 121.223 0.009 0.000 2.270 59 L HA 0.574 4.914 4.340 0.000 0.000 0.286 59 L C -0.933 175.941 176.870 0.006 0.000 1.059 59 L CA -0.205 54.641 54.840 0.009 0.000 0.839 59 L CB -0.203 41.869 42.059 0.021 0.000 1.221 59 L HN 0.567 nan 8.230 nan 0.000 0.431 60 L N 3.556 124.771 121.223 -0.014 0.000 2.365 60 L HA 0.437 4.777 4.340 0.000 0.000 0.273 60 L C -0.379 176.459 176.870 -0.055 0.000 1.000 60 L CA -1.029 53.796 54.840 -0.024 0.000 0.819 60 L CB 1.986 44.034 42.059 -0.019 0.000 1.284 60 L HN 0.427 nan 8.230 nan 0.000 0.418 61 D N 0.645 121.004 120.400 -0.069 0.000 2.424 61 D HA -0.072 4.568 4.640 0.000 0.000 0.244 61 D C 0.608 176.876 176.300 -0.054 0.000 1.134 61 D CA 0.284 54.220 54.000 -0.107 0.000 0.881 61 D CB 0.811 41.514 40.800 -0.162 0.000 1.191 61 D HN 0.386 nan 8.370 nan 0.000 0.445 62 Y N 4.519 124.726 120.300 -0.154 0.000 2.053 62 Y HA -0.118 4.432 4.550 -0.000 0.000 0.277 62 Y C 1.131 177.013 175.900 -0.028 0.000 1.159 62 Y CA 1.707 59.771 58.100 -0.060 0.000 1.125 62 Y CB 0.212 38.682 38.460 0.016 0.000 0.969 62 Y HN 0.374 nan 8.280 nan 0.000 0.492 63 R N 1.234 121.681 120.500 -0.088 0.000 3.436 63 R HA 0.247 4.587 4.340 0.000 0.000 0.247 63 R C -0.697 175.517 176.300 -0.144 0.000 1.434 63 R CA -0.226 55.770 56.100 -0.174 0.000 1.543 63 R CB -0.147 30.134 30.300 -0.033 0.000 1.289 63 R HN 0.330 nan 8.270 nan 0.000 0.664 64 M N 1.580 121.090 119.600 -0.150 0.000 2.228 64 M HA 0.235 4.715 4.480 0.000 0.000 0.326 64 M C -1.576 174.666 176.300 -0.097 0.000 1.122 64 M CA -1.507 53.722 55.300 -0.118 0.000 1.161 64 M CB 0.418 32.960 32.600 -0.097 0.000 1.437 64 M HN 0.119 nan 8.290 nan 0.000 0.465 86 L N 5.907 127.140 121.223 0.018 0.000 2.275 86 L HA 0.670 5.010 4.340 0.000 0.000 0.288 86 L C -0.489 176.365 176.870 -0.027 0.000 1.046 86 L CA 0.154 54.999 54.840 0.008 0.000 0.805 86 L CB 1.187 43.249 42.059 0.005 0.000 1.193 86 L HN 0.569 nan 8.230 nan 0.000 0.426 87 L N 6.071 127.254 121.223 -0.067 0.000 2.307 87 L HA 0.524 4.864 4.340 0.000 0.000 0.282 87 L C -0.371 176.234 176.870 -0.442 0.000 1.051 87 L CA -0.512 54.212 54.840 -0.193 0.000 0.804 87 L CB 1.800 43.782 42.059 -0.128 0.000 1.197 87 L HN 0.581 nan 8.230 nan 0.000 0.431 88 I N 1.805 122.155 120.570 -0.368 0.000 2.509 88 I HA 0.494 4.664 4.170 0.000 0.000 0.293 88 I C -0.530 175.346 176.117 -0.401 0.000 1.020 88 I CA 0.179 61.249 61.300 -0.382 0.000 1.088 88 I CB 1.973 39.883 38.000 -0.151 0.000 1.267 88 I HN 0.589 nan 8.210 nan 0.000 0.430 89 S N 4.263 119.723 115.700 -0.400 0.000 2.546 89 S HA 0.670 5.140 4.470 0.000 0.000 0.274 89 S C 0.560 175.116 174.600 -0.074 0.000 1.121 89 S CA 0.035 58.126 58.200 -0.182 0.000 0.887 89 S CB 1.809 64.974 63.200 -0.058 0.000 1.094 89 S HN 0.804 nan 8.310 nan 0.000 0.474 90 A N 2.704 125.487 122.820 -0.061 0.000 2.015 90 A HA 0.089 4.409 4.320 0.000 0.000 0.219 90 A C 0.877 178.473 177.584 0.019 0.000 1.163 90 A CA 1.077 53.085 52.037 -0.049 0.000 0.646 90 A CB -0.591 18.356 19.000 -0.088 0.000 0.806 90 A HN 0.838 nan 8.150 nan 0.000 0.448 91 H N 0.788 119.883 119.070 0.042 0.000 2.525 91 H HA 0.402 4.958 4.556 0.000 0.000 0.339 91 H C -0.683 174.690 175.328 0.076 0.000 1.109 91 H CA -0.510 55.565 56.048 0.044 0.000 1.352 91 H CB 1.002 30.778 29.762 0.023 0.000 1.461 91 H HN 0.595 nan 8.280 nan 0.000 0.533 104 G N 1.424 110.251 108.800 0.045 0.000 2.256 104 G HA2 -0.225 3.736 3.960 0.000 0.000 0.272 104 G HA3 -0.225 3.736 3.960 0.000 0.000 0.272 104 G C 0.183 175.116 174.900 0.054 0.000 1.076 104 G CA 0.481 45.606 45.100 0.042 0.000 0.882 104 G HN 0.537 nan 8.290 nan 0.000 0.497 105 A N -0.371 122.496 122.820 0.077 0.000 2.340 105 A HA 0.890 5.210 4.320 0.000 0.000 0.268 105 A C 1.625 179.254 177.584 0.074 0.000 1.100 105 A CA 0.713 52.804 52.037 0.091 0.000 0.803 105 A CB 0.767 19.857 19.000 0.150 0.000 1.043 105 A HN 1.810 nan 8.150 nan 0.000 0.488 106 A N 1.692 124.549 122.820 0.061 0.000 1.972 106 A HA 0.410 4.730 4.320 0.000 0.000 0.219 106 A C 1.245 178.865 177.584 0.061 0.000 1.169 106 A CA 1.949 54.015 52.037 0.050 0.000 0.635 106 A CB -0.482 18.541 19.000 0.037 0.000 0.810 106 A HN 2.160 nan 8.150 nan 0.000 0.446 107 G N -3.322 105.528 108.800 0.083 0.000 2.488 107 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 107 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 107 G C -1.664 173.340 174.900 0.172 0.000 1.339 107 G CA -0.439 44.728 45.100 0.111 0.000 0.803 107 G HN 0.409 nan 8.290 nan 0.000 0.482 108 F N 0.653 120.609 119.950 0.010 0.000 2.617 108 F HA 0.709 5.236 4.527 0.000 0.000 0.325 108 F C -0.661 175.141 175.800 0.004 0.000 1.179 108 F CA -0.759 57.242 58.000 0.003 0.000 0.965 108 F CB 1.378 40.364 39.000 -0.023 0.000 1.232 108 F HN 0.388 nan 8.300 nan 0.000 0.461 109 L N 5.222 126.346 121.223 -0.164 0.000 2.334 109 L HA 0.549 4.889 4.340 0.000 0.000 0.270 109 L C -1.118 175.697 176.870 -0.092 0.000 1.018 109 L CA -1.403 53.406 54.840 -0.051 0.000 0.811 109 L CB 1.637 43.666 42.059 -0.049 0.000 1.271 109 L HN 0.424 nan 8.230 nan 0.000 0.443 110 L N 1.203 122.444 121.223 0.029 0.000 2.322 110 L HA 0.303 4.643 4.340 0.000 0.000 0.279 110 L C 1.026 177.920 176.870 0.039 0.000 1.036 110 L CA 0.078 54.944 54.840 0.043 0.000 0.807 110 L CB 1.284 43.395 42.059 0.088 0.000 1.226 110 L HN 0.443 nan 8.230 nan 0.000 0.433 111 K N 0.707 121.115 120.400 0.013 0.000 2.515 111 K HA -0.103 4.217 4.320 0.000 0.000 0.196 111 K C 0.416 177.110 176.600 0.157 0.000 1.038 111 K CA 0.878 57.204 56.287 0.065 0.000 0.967 111 K CB 0.076 32.496 32.500 -0.134 0.000 0.780 111 K HN 0.715 nan 8.250 nan 0.000 0.483 112 D N -0.527 119.932 120.400 0.098 0.000 2.336 112 D HA -0.036 4.604 4.640 0.000 0.000 0.229 112 D C -0.099 176.251 176.300 0.083 0.000 1.061 112 D CA -0.008 54.046 54.000 0.091 0.000 0.875 112 D CB 0.036 40.873 40.800 0.062 0.000 0.904 112 D HN -0.260 nan 8.370 nan 0.000 0.525 113 S N 0.561 116.318 115.700 0.096 0.000 2.549 113 S HA 0.267 4.737 4.470 0.000 0.000 0.283 113 S C 0.675 175.309 174.600 0.056 0.000 1.320 113 S CA -0.400 57.843 58.200 0.072 0.000 1.058 113 S CB 0.732 63.976 63.200 0.074 0.000 0.882 113 S HN 0.507 nan 8.310 nan 0.000 0.498 114 T N 1.213 115.787 114.554 0.032 0.000 2.813 114 T HA 0.293 4.643 4.350 0.000 0.000 0.297 114 T C 1.329 176.027 174.700 -0.004 0.000 1.036 114 T CA -0.643 61.465 62.100 0.012 0.000 1.044 114 T CB 0.498 69.372 68.868 0.009 0.000 0.993 114 T HN 0.569 nan 8.240 nan 0.000 0.535 115 R N 0.272 120.758 120.500 -0.022 0.000 2.206 115 R HA -0.217 4.123 4.340 0.000 0.000 0.240 115 R C 2.907 179.198 176.300 -0.016 0.000 1.117 115 R CA 2.818 58.900 56.100 -0.031 0.000 0.915 115 R CB -1.423 28.859 30.300 -0.030 0.000 0.888 115 R HN 0.997 nan 8.270 nan 0.000 0.432 116 T N -1.820 112.729 114.554 -0.008 0.000 2.788 116 T HA -0.151 4.199 4.350 0.000 0.000 0.268 116 T C 1.655 176.357 174.700 0.003 0.000 1.044 116 T CA 1.581 63.679 62.100 -0.003 0.000 1.139 116 T CB -0.258 68.609 68.868 -0.001 0.000 0.867 116 T HN 0.382 nan 8.240 nan 0.000 0.454 117 E N 0.404 120.609 120.200 0.008 0.000 2.077 117 E HA -0.030 4.320 4.350 0.000 0.000 0.193 117 E C 2.051 178.661 176.600 0.017 0.000 0.989 117 E CA 1.092 57.502 56.400 0.016 0.000 0.800 117 E CB -0.240 29.474 29.700 0.024 0.000 0.746 117 E HN 0.418 nan 8.360 nan 0.000 0.452 118 I N 0.341 120.920 120.570 0.015 0.000 2.439 118 I HA -0.178 3.992 4.170 0.000 0.000 0.251 118 I C 1.912 178.034 176.117 0.008 0.000 1.139 118 I CA 0.880 62.190 61.300 0.017 0.000 1.438 118 I CB -0.096 37.914 38.000 0.017 0.000 1.085 118 I HN -0.099 nan 8.210 nan 0.000 0.427 119 V N 1.329 121.243 119.914 0.001 0.000 2.223 119 V HA -0.339 3.781 4.120 0.000 0.000 0.244 119 V C 2.600 178.697 176.094 0.004 0.000 1.045 119 V CA 2.344 64.643 62.300 -0.001 0.000 1.000 119 V CB -1.044 30.776 31.823 -0.005 0.000 0.635 119 V HN 0.441 nan 8.190 nan 0.000 0.445 120 K N 0.262 120.665 120.400 0.006 0.000 2.077 120 K HA -0.319 4.001 4.320 0.000 0.000 0.213 120 K C 2.191 178.798 176.600 0.012 0.000 1.051 120 K CA 2.133 58.425 56.287 0.009 0.000 0.929 120 K CB -0.513 31.994 32.500 0.010 0.000 0.715 120 K HN 0.424 nan 8.250 nan 0.000 0.451 121 A N 0.733 123.562 122.820 0.015 0.000 1.884 121 A HA -0.196 4.124 4.320 0.000 0.000 0.219 121 A C 2.333 179.927 177.584 0.015 0.000 1.197 121 A CA 2.294 54.342 52.037 0.018 0.000 0.637 121 A CB -0.938 18.075 19.000 0.020 0.000 0.827 121 A HN 0.228 nan 8.150 nan 0.000 0.450 122 V N 0.136 120.058 119.914 0.012 0.000 2.343 122 V HA -0.265 3.855 4.120 0.000 0.000 0.247 122 V C 2.574 178.674 176.094 0.009 0.000 1.051 122 V CA 2.000 64.307 62.300 0.010 0.000 1.036 122 V CB -0.806 31.021 31.823 0.007 0.000 0.654 122 V HN 0.570 nan 8.190 nan 0.000 0.451 123 L N -0.591 120.637 121.223 0.008 0.000 2.056 123 L HA -0.071 4.269 4.340 0.000 0.000 0.207 123 L C 1.094 177.970 176.870 0.009 0.000 1.078 123 L CA 0.911 55.755 54.840 0.007 0.000 0.749 123 L CB -0.640 41.422 42.059 0.006 0.000 0.901 123 L HN 0.379 nan 8.230 nan 0.000 0.433 124 D N 0.000 120.407 120.400 0.011 0.000 6.856 124 D HA 0.000 4.640 4.640 0.000 0.000 0.175 124 D CA 0.000 54.008 54.000 0.013 0.000 0.868 124 D CB 0.000 40.809 40.800 0.014 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683