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 2ret_1_E DATA FIRST_RESID 30 DATA SEQUENCE TVGYLEQKXF AAXVADNQXA XVXLNPKNLK ASNGEEELAG QTWYWKVAPV DATA SEQUENCE ATTQPLLKAF DVSVAATTQA SPIITVRSYV AS 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.797 174.700 0.162 0.000 1.109 30 T CA 0.000 62.171 62.100 0.118 0.000 1.349 30 T CB 0.000 68.912 68.868 0.074 0.000 0.612 31 V N 2.097 122.069 119.914 0.096 0.000 2.358 31 V HA 0.227 4.347 4.120 -0.000 0.000 0.246 31 V C 2.636 178.769 176.094 0.065 0.000 1.047 31 V CA 3.138 65.476 62.300 0.063 0.000 1.035 31 V CB -1.003 30.846 31.823 0.043 0.000 0.658 31 V HN 0.707 nan 8.190 nan 0.000 0.452 32 G N -1.102 107.755 108.800 0.095 0.000 2.476 32 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.218 32 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.218 32 G C 1.539 176.516 174.900 0.129 0.000 1.164 32 G CA 1.382 46.546 45.100 0.107 0.000 0.768 32 G HN 0.688 nan 8.290 nan 0.000 0.560 33 Y N 1.201 121.520 120.300 0.033 0.000 2.165 33 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 33 Y C 2.437 178.341 175.900 0.006 0.000 1.155 33 Y CA 1.538 59.657 58.100 0.031 0.000 1.164 33 Y CB -0.343 38.129 38.460 0.020 0.000 0.978 33 Y HN 0.133 nan 8.280 nan 0.000 0.513 34 L N -0.052 121.019 121.223 -0.254 0.000 2.156 34 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 34 L C 2.364 179.014 176.870 -0.366 0.000 1.095 34 L CA 1.341 55.940 54.840 -0.401 0.000 0.770 34 L CB -0.500 41.454 42.059 -0.175 0.000 0.914 34 L HN 0.240 nan 8.230 nan 0.000 0.439 35 E N -0.267 119.775 120.200 -0.264 0.000 2.058 35 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 35 E C 2.276 178.679 176.600 -0.329 0.000 0.997 35 E CA 1.126 57.285 56.400 -0.403 0.000 0.801 35 E CB -0.043 29.622 29.700 -0.058 0.000 0.746 35 E HN 0.437 nan 8.360 nan 0.000 0.450 36 Q N 1.052 120.841 119.800 -0.018 0.000 2.084 36 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 36 Q C 1.247 177.242 176.000 -0.008 0.000 0.978 36 Q CA 0.934 56.877 55.803 0.233 0.000 0.844 36 Q CB -0.306 28.606 28.738 0.290 0.000 0.898 36 Q HN 0.133 nan 8.270 nan 0.000 0.426 40 A N 1.211 123.549 122.820 -0.803 0.000 1.908 40 A HA 0.268 4.588 4.320 -0.000 0.000 0.218 40 A C 1.720 179.044 177.584 -0.433 0.000 1.181 40 A CA 1.503 52.977 52.037 -0.939 0.000 0.627 40 A CB -1.178 17.470 19.000 -0.587 0.000 0.818 40 A HN 0.377 nan 8.150 nan 0.000 0.445 44 A N 0.703 123.431 122.820 -0.152 0.000 1.873 44 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 44 A C 1.692 179.216 177.584 -0.101 0.000 1.193 44 A CA 2.648 54.625 52.037 -0.100 0.000 0.629 44 A CB -0.638 18.318 19.000 -0.074 0.000 0.826 44 A HN 0.593 nan 8.150 nan 0.000 0.447 45 D N 0.017 120.359 120.400 -0.098 0.000 2.123 45 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 45 D C 1.671 177.911 176.300 -0.099 0.000 0.992 45 D CA 1.346 55.297 54.000 -0.081 0.000 0.833 45 D CB -0.432 40.325 40.800 -0.071 0.000 0.954 45 D HN 0.404 nan 8.370 nan 0.000 0.455 46 N N 0.603 119.224 118.700 -0.133 0.000 2.120 46 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 46 N C 1.020 176.394 175.510 -0.226 0.000 1.024 46 N CA 0.710 53.666 53.050 -0.157 0.000 0.852 46 N CB -0.089 38.301 38.487 -0.162 0.000 1.003 46 N HN 0.264 nan 8.380 nan 0.000 0.424 54 N N 0.589 119.255 118.700 -0.057 0.000 2.710 54 N HA 0.271 5.011 4.740 -0.000 0.000 0.244 54 N C -2.310 173.157 175.510 -0.072 0.000 1.321 54 N CA -0.797 52.223 53.050 -0.050 0.000 0.758 54 N CB 1.846 40.307 38.487 -0.043 0.000 1.284 54 N HN 0.005 nan 8.380 nan 0.000 0.530 55 P HA 0.063 nan 4.420 nan 0.000 0.238 55 P C 1.180 178.457 177.300 -0.038 0.000 1.183 55 P CA 0.331 63.387 63.100 -0.074 0.000 0.813 55 P CB 0.957 32.650 31.700 -0.012 0.000 0.944 56 K N 0.785 121.176 120.400 -0.016 0.000 2.103 56 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 56 K C 0.608 177.199 176.600 -0.014 0.000 1.048 56 K CA 1.125 57.409 56.287 -0.005 0.000 0.930 56 K CB -0.366 32.134 32.500 -0.000 0.000 0.716 56 K HN -0.035 nan 8.250 nan 0.000 0.444 57 N N 1.771 120.454 118.700 -0.029 0.000 2.878 57 N HA -0.006 4.734 4.740 -0.000 0.000 0.282 57 N C -0.993 174.486 175.510 -0.051 0.000 1.284 57 N CA 0.102 53.133 53.050 -0.032 0.000 1.053 57 N CB 0.184 38.652 38.487 -0.031 0.000 1.382 57 N HN 0.103 nan 8.380 nan 0.000 0.529 58 L N 1.919 123.112 121.223 -0.049 0.000 2.363 58 L HA 0.182 4.522 4.340 -0.000 0.000 0.286 58 L C 0.418 177.269 176.870 -0.032 0.000 1.106 58 L CA 0.235 55.032 54.840 -0.072 0.000 0.859 58 L CB -0.819 41.211 42.059 -0.047 0.000 1.223 58 L HN 0.324 nan 8.230 nan 0.000 0.446 59 K N 3.222 123.602 120.400 -0.033 0.000 2.443 59 K HA 0.832 5.152 4.320 -0.000 0.000 0.251 59 K C -0.647 175.958 176.600 0.008 0.000 0.972 59 K CA -0.978 55.306 56.287 -0.004 0.000 0.833 59 K CB 1.445 33.945 32.500 0.001 0.000 1.317 59 K HN 0.325 nan 8.250 nan 0.000 0.441 60 A N 1.265 124.100 122.820 0.025 0.000 2.520 60 A HA 0.389 4.709 4.320 -0.000 0.000 0.245 60 A C -0.088 177.525 177.584 0.048 0.000 1.072 60 A CA 0.212 52.274 52.037 0.042 0.000 0.761 60 A CB -0.455 18.566 19.000 0.035 0.000 1.004 60 A HN 0.822 nan 8.150 nan 0.000 0.499 61 S N 1.420 117.172 115.700 0.087 0.000 2.671 61 S HA 0.831 5.301 4.470 -0.000 0.000 0.277 61 S C -0.883 173.743 174.600 0.044 0.000 1.165 61 S CA -0.494 57.759 58.200 0.088 0.000 0.822 61 S CB 1.665 64.968 63.200 0.173 0.000 1.150 61 S HN 1.500 nan 8.310 nan 0.000 0.479 62 N N -1.380 117.186 118.700 -0.224 0.000 2.745 62 N HA 0.780 5.520 4.740 -0.000 0.000 0.256 62 N C -0.436 174.394 175.510 -1.134 0.000 1.268 62 N CA -0.441 52.216 53.050 -0.655 0.000 0.887 62 N CB 1.120 39.428 38.487 -0.298 0.000 1.575 62 N HN 1.130 nan 8.380 nan 0.000 0.496 63 G N -0.166 107.527 108.800 -1.846 0.000 2.500 63 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 63 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 63 G C -1.911 172.383 174.900 -1.010 0.000 1.242 63 G CA -0.722 43.649 45.100 -1.214 0.000 0.859 63 G HN 0.651 nan 8.290 nan 0.000 0.481 64 E N -0.358 119.631 120.200 -0.352 0.000 2.266 64 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 64 E C -1.321 175.399 176.600 0.201 0.000 0.879 64 E CA -0.584 55.717 56.400 -0.165 0.000 0.762 64 E CB 2.986 32.545 29.700 -0.235 0.000 1.199 64 E HN 0.469 nan 8.360 nan 0.000 0.422 65 E N 2.129 122.459 120.200 0.217 0.000 2.263 65 E HA 0.172 4.522 4.350 -0.000 0.000 0.268 65 E C -1.519 175.193 176.600 0.187 0.000 0.884 65 E CA -0.510 56.025 56.400 0.225 0.000 0.766 65 E CB 1.607 31.455 29.700 0.246 0.000 1.196 65 E HN 0.427 nan 8.360 nan 0.000 0.416 66 E N 4.360 124.624 120.200 0.107 0.000 2.259 66 E HA 0.482 4.832 4.350 -0.000 0.000 0.281 66 E C -1.468 175.201 176.600 0.116 0.000 1.027 66 E CA -0.521 55.933 56.400 0.090 0.000 0.838 66 E CB 0.962 30.670 29.700 0.013 0.000 1.066 66 E HN 0.473 nan 8.360 nan 0.000 0.401 67 L N 3.808 125.136 121.223 0.175 0.000 2.526 67 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 67 L C -0.617 176.246 176.870 -0.013 0.000 0.943 67 L CA 0.005 54.892 54.840 0.078 0.000 0.859 67 L CB 1.581 43.693 42.059 0.089 0.000 1.313 67 L HN 0.798 nan 8.230 nan 0.000 0.406 68 A N 3.324 126.009 122.820 -0.226 0.000 2.783 68 A HA 0.038 4.358 4.320 -0.000 0.000 0.292 68 A C 1.393 178.874 177.584 -0.172 0.000 1.495 68 A CA 1.541 53.363 52.037 -0.358 0.000 0.787 68 A CB -2.236 16.135 19.000 -1.048 0.000 1.017 68 A HN 2.499 nan 8.150 nan 0.000 0.516 69 G N -2.510 106.232 108.800 -0.097 0.000 2.176 69 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 69 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 69 G C -0.039 174.803 174.900 -0.097 0.000 0.979 69 G CA 1.248 46.303 45.100 -0.075 0.000 0.641 69 G HN 1.881 nan 8.290 nan 0.000 0.530 70 Q N 0.451 120.173 119.800 -0.129 0.000 2.353 70 Q HA 0.625 4.965 4.340 -0.000 0.000 0.268 70 Q C -0.603 175.178 176.000 -0.365 0.000 1.045 70 Q CA -0.449 55.170 55.803 -0.305 0.000 0.811 70 Q CB 1.368 29.803 28.738 -0.505 0.000 1.305 70 Q HN 0.130 nan 8.270 nan 0.000 0.447 71 T N 3.686 118.021 114.554 -0.365 0.000 2.749 71 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 71 T C -1.148 173.242 174.700 -0.516 0.000 0.936 71 T CA -0.021 61.876 62.100 -0.339 0.000 1.060 71 T CB 0.089 68.783 68.868 -0.290 0.000 0.904 71 T HN 0.372 nan 8.240 nan 0.000 0.500 72 W N 2.202 123.367 121.300 -0.225 0.000 2.570 72 W HA 0.532 5.192 4.660 -0.000 0.000 0.337 72 W C -0.756 175.576 176.519 -0.313 0.000 1.067 72 W CA -1.047 56.219 57.345 -0.132 0.000 1.229 72 W CB 0.843 30.328 29.460 0.042 0.000 1.355 72 W HN 0.569 nan 8.180 nan 0.000 0.555 73 Y N 3.803 124.297 120.300 0.324 0.000 2.402 73 Y HA 0.250 4.800 4.550 -0.000 0.000 0.332 73 Y C 0.173 176.178 175.900 0.175 0.000 0.960 73 Y CA -1.382 56.787 58.100 0.115 0.000 1.228 73 Y CB 0.438 38.918 38.460 0.034 0.000 1.120 73 Y HN 0.366 nan 8.280 nan 0.000 0.491 74 W N 2.468 123.877 121.300 0.181 0.000 2.509 74 W HA 0.799 5.459 4.660 -0.000 0.000 0.351 74 W C -1.406 175.179 176.519 0.110 0.000 1.107 74 W CA -1.275 56.146 57.345 0.126 0.000 1.264 74 W CB 1.287 30.789 29.460 0.071 0.000 1.312 74 W HN 0.335 nan 8.180 nan 0.000 0.608 75 K N 1.571 122.230 120.400 0.431 0.000 2.482 75 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 75 K C -1.618 175.199 176.600 0.361 0.000 0.936 75 K CA -0.698 55.756 56.287 0.278 0.000 0.791 75 K CB 2.834 35.426 32.500 0.154 0.000 1.213 75 K HN 0.360 nan 8.250 nan 0.000 0.428 76 V N 2.379 122.496 119.914 0.338 0.000 2.417 76 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 76 V C -0.665 175.525 176.094 0.160 0.000 1.024 76 V CA -0.733 61.711 62.300 0.241 0.000 0.861 76 V CB 1.392 33.324 31.823 0.181 0.000 0.985 76 V HN 0.861 nan 8.190 nan 0.000 0.436 77 A N 7.146 130.064 122.820 0.162 0.000 2.375 77 A HA 0.850 5.170 4.320 -0.000 0.000 0.291 77 A C -2.901 174.765 177.584 0.137 0.000 1.160 77 A CA -1.721 50.388 52.037 0.119 0.000 0.747 77 A CB 1.350 20.407 19.000 0.096 0.000 1.170 77 A HN 0.609 nan 8.150 nan 0.000 0.458 78 P HA 0.230 nan 4.420 nan 0.000 0.267 78 P C -0.545 176.804 177.300 0.082 0.000 1.200 78 P CA 0.062 63.231 63.100 0.116 0.000 0.772 78 P CB 0.796 32.542 31.700 0.076 0.000 0.855 79 V N 2.335 122.291 119.914 0.069 0.000 2.407 79 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 79 V C 0.386 176.509 176.094 0.048 0.000 1.018 79 V CA -1.028 61.295 62.300 0.038 0.000 0.842 79 V CB 1.097 32.914 31.823 -0.011 0.000 0.996 79 V HN 0.730 nan 8.190 nan 0.000 0.426 80 A N 3.867 126.715 122.820 0.046 0.000 2.586 80 A HA 0.435 4.755 4.320 -0.000 0.000 0.231 80 A C 0.484 178.103 177.584 0.058 0.000 1.055 80 A CA 0.957 53.023 52.037 0.048 0.000 0.756 80 A CB 0.266 19.289 19.000 0.038 0.000 0.988 80 A HN 0.915 nan 8.150 nan 0.000 0.509 81 T N -0.025 114.564 114.554 0.059 0.000 2.903 81 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 81 T C 0.702 175.431 174.700 0.048 0.000 1.093 81 T CA 0.149 62.290 62.100 0.068 0.000 1.002 81 T CB 1.472 70.392 68.868 0.087 0.000 1.127 81 T HN 0.547 nan 8.240 nan 0.000 0.488 82 T N 2.442 117.021 114.554 0.042 0.000 3.044 82 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 82 T C 0.634 175.348 174.700 0.023 0.000 1.081 82 T CA 0.196 62.313 62.100 0.028 0.000 1.040 82 T CB 0.011 68.892 68.868 0.022 0.000 0.962 82 T HN 0.738 nan 8.240 nan 0.000 0.506 83 Q N 1.152 120.968 119.800 0.026 0.000 2.359 83 Q HA 0.506 4.846 4.340 -0.000 0.000 0.275 83 Q C -2.480 173.536 176.000 0.026 0.000 1.082 83 Q CA -1.918 53.897 55.803 0.019 0.000 0.849 83 Q CB 1.539 30.282 28.738 0.009 0.000 1.377 83 Q HN -0.138 nan 8.270 nan 0.000 0.452 84 P HA 0.161 nan 4.420 nan 0.000 0.267 84 P C 0.575 177.891 177.300 0.027 0.000 1.289 84 P CA 0.259 63.373 63.100 0.024 0.000 0.866 84 P CB 0.478 32.188 31.700 0.018 0.000 1.309 85 L N -1.243 119.995 121.223 0.024 0.000 2.221 85 L HA 0.219 4.559 4.340 -0.000 0.000 0.202 85 L C 1.120 178.014 176.870 0.039 0.000 1.074 85 L CA 0.479 55.333 54.840 0.023 0.000 0.795 85 L CB -0.259 41.805 42.059 0.007 0.000 0.960 85 L HN -0.143 nan 8.230 nan 0.000 0.458 86 L N 0.854 122.109 121.223 0.053 0.000 2.322 86 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 86 L C -0.403 176.551 176.870 0.140 0.000 1.014 86 L CA -0.495 54.405 54.840 0.101 0.000 0.815 86 L CB 1.777 43.892 42.059 0.094 0.000 1.247 86 L HN 0.019 nan 8.230 nan 0.000 0.421 87 K N 2.209 122.699 120.400 0.151 0.000 2.098 87 K HA 0.799 5.119 4.320 -0.000 0.000 0.261 87 K C -0.498 176.207 176.600 0.176 0.000 0.987 87 K CA -0.547 55.831 56.287 0.152 0.000 0.916 87 K CB 2.027 34.606 32.500 0.132 0.000 1.039 87 K HN 0.662 nan 8.250 nan 0.000 0.455 88 A N 2.052 124.935 122.820 0.105 0.000 2.469 88 A HA 0.837 5.157 4.320 -0.000 0.000 0.299 88 A C -1.295 176.295 177.584 0.010 0.000 1.098 88 A CA -0.792 51.166 52.037 -0.130 0.000 0.737 88 A CB 0.761 19.615 19.000 -0.243 0.000 1.312 88 A HN 0.701 nan 8.150 nan 0.000 0.414 89 F N -0.600 119.225 119.950 -0.209 0.000 2.641 89 F HA 0.691 5.218 4.527 -0.000 0.000 0.308 89 F C -1.503 174.217 175.800 -0.134 0.000 1.105 89 F CA -1.039 56.889 58.000 -0.120 0.000 0.964 89 F CB 1.276 40.236 39.000 -0.066 0.000 1.294 89 F HN 0.346 nan 8.300 nan 0.000 0.442 90 D N 2.190 122.642 120.400 0.087 0.000 2.168 90 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 90 D C -0.873 175.540 176.300 0.188 0.000 1.050 90 D CA -0.257 53.766 54.000 0.038 0.000 0.857 90 D CB 2.677 43.497 40.800 0.032 0.000 1.169 90 D HN 0.460 nan 8.370 nan 0.000 0.453 91 V N 2.123 122.119 119.914 0.137 0.000 2.384 91 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 91 V C 0.047 176.211 176.094 0.116 0.000 1.020 91 V CA -0.539 61.860 62.300 0.164 0.000 0.850 91 V CB 1.386 33.291 31.823 0.137 0.000 0.987 91 V HN 0.650 nan 8.190 nan 0.000 0.436 92 S N 4.422 120.217 115.700 0.158 0.000 2.536 92 S HA 0.891 5.361 4.470 -0.000 0.000 0.298 92 S C -0.983 173.735 174.600 0.196 0.000 1.083 92 S CA -0.757 57.526 58.200 0.138 0.000 0.995 92 S CB 2.125 65.397 63.200 0.120 0.000 1.058 92 S HN 0.381 nan 8.310 nan 0.000 0.488 93 V N 1.207 121.223 119.914 0.170 0.000 2.638 93 V HA 0.911 5.031 4.120 -0.000 0.000 0.306 93 V C -0.007 176.246 176.094 0.266 0.000 1.052 93 V CA -0.355 62.082 62.300 0.229 0.000 0.885 93 V CB 1.212 33.098 31.823 0.106 0.000 0.999 93 V HN 1.352 nan 8.190 nan 0.000 0.424 94 A N 2.932 125.979 122.820 0.378 0.000 2.566 94 A HA 0.908 5.228 4.320 -0.000 0.000 0.292 94 A C 0.597 178.459 177.584 0.464 0.000 1.112 94 A CA 0.062 52.312 52.037 0.355 0.000 0.707 94 A CB 1.786 20.919 19.000 0.222 0.000 1.302 94 A HN 1.291 nan 8.150 nan 0.000 0.409 95 A N -0.206 122.801 122.820 0.312 0.000 2.123 95 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 95 A C 1.118 178.801 177.584 0.165 0.000 1.152 95 A CA 1.914 54.058 52.037 0.178 0.000 0.728 95 A CB -0.462 18.576 19.000 0.063 0.000 0.814 95 A HN 1.909 nan 8.150 nan 0.000 0.464 96 T N -5.808 108.769 114.554 0.037 0.000 2.816 96 T HA 0.383 4.733 4.350 -0.000 0.000 0.299 96 T C 0.795 175.228 174.700 -0.445 0.000 1.230 96 T CA 0.320 62.201 62.100 -0.365 0.000 1.007 96 T CB 0.895 69.620 68.868 -0.238 0.000 1.289 96 T HN 0.261 nan 8.240 nan 0.000 0.508 97 T N -1.142 112.989 114.554 -0.704 0.000 2.962 97 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 97 T C 1.528 176.124 174.700 -0.173 0.000 1.088 97 T CA 1.150 63.018 62.100 -0.387 0.000 1.127 97 T CB -0.427 68.220 68.868 -0.368 0.000 0.883 97 T HN 0.678 nan 8.240 nan 0.000 0.493 98 Q N 1.242 120.950 119.800 -0.155 0.000 2.259 98 Q HA 0.477 4.817 4.340 -0.000 0.000 0.201 98 Q C 1.434 177.411 176.000 -0.039 0.000 0.938 98 Q CA 0.448 56.203 55.803 -0.080 0.000 0.872 98 Q CB -0.156 28.538 28.738 -0.075 0.000 0.971 98 Q HN 0.639 nan 8.270 nan 0.000 0.494 99 A N 1.278 124.077 122.820 -0.034 0.000 2.555 99 A HA 0.132 4.452 4.320 -0.000 0.000 0.233 99 A C 0.132 177.741 177.584 0.040 0.000 1.060 99 A CA -0.170 51.874 52.037 0.012 0.000 0.759 99 A CB 0.191 19.212 19.000 0.034 0.000 0.995 99 A HN 0.223 nan 8.150 nan 0.000 0.506 100 S N 2.931 118.659 115.700 0.047 0.000 2.560 100 S HA 0.337 4.807 4.470 -0.000 0.000 0.284 100 S C -2.057 172.596 174.600 0.089 0.000 1.327 100 S CA -0.507 57.729 58.200 0.059 0.000 1.055 100 S CB -0.052 63.179 63.200 0.052 0.000 0.868 100 S HN 0.683 nan 8.310 nan 0.000 0.506 101 P HA 0.170 nan 4.420 nan 0.000 0.271 101 P C 0.714 178.088 177.300 0.123 0.000 1.218 101 P CA -0.450 62.723 63.100 0.122 0.000 0.780 101 P CB 0.381 32.144 31.700 0.105 0.000 0.901 102 I N 1.541 122.205 120.570 0.156 0.000 2.252 102 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 102 I C 1.362 177.524 176.117 0.076 0.000 1.102 102 I CA 1.425 62.807 61.300 0.137 0.000 1.385 102 I CB -0.860 37.249 38.000 0.182 0.000 1.064 102 I HN 0.320 nan 8.210 nan 0.000 0.414 103 I N -0.858 119.745 120.570 0.055 0.000 2.722 103 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 103 I C -0.923 175.213 176.117 0.031 0.000 1.161 103 I CA -0.153 61.159 61.300 0.020 0.000 1.032 103 I CB 2.191 40.173 38.000 -0.030 0.000 1.244 103 I HN -0.174 nan 8.210 nan 0.000 0.421 104 T N 6.013 120.579 114.554 0.021 0.000 2.841 104 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 104 T C -1.222 173.471 174.700 -0.011 0.000 0.991 104 T CA -0.461 61.651 62.100 0.019 0.000 0.966 104 T CB 1.526 70.410 68.868 0.026 0.000 0.962 104 T HN 0.315 nan 8.240 nan 0.000 0.438 105 V N 3.467 123.365 119.914 -0.027 0.000 2.487 105 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 105 V C 0.045 176.059 176.094 -0.134 0.000 1.028 105 V CA -1.041 61.218 62.300 -0.069 0.000 0.860 105 V CB 1.857 33.639 31.823 -0.068 0.000 0.991 105 V HN 0.733 nan 8.190 nan 0.000 0.427 106 R N 2.681 123.069 120.500 -0.187 0.000 2.346 106 R HA 0.717 5.057 4.340 -0.000 0.000 0.311 106 R C -0.530 175.467 176.300 -0.505 0.000 0.983 106 R CA 0.000 55.888 56.100 -0.354 0.000 0.880 106 R CB 1.371 31.495 30.300 -0.292 0.000 1.100 106 R HN 0.786 nan 8.270 nan 0.000 0.453 107 S N 2.259 117.431 115.700 -0.880 0.000 2.570 107 S HA 0.508 4.978 4.470 -0.000 0.000 0.286 107 S C -1.699 172.290 174.600 -1.018 0.000 1.099 107 S CA -0.543 57.150 58.200 -0.846 0.000 0.913 107 S CB 1.114 63.760 63.200 -0.923 0.000 1.085 107 S HN 0.472 nan 8.310 nan 0.000 0.480 108 Y N 0.292 120.434 120.300 -0.264 0.000 2.429 108 Y HA 0.687 5.237 4.550 0.000 0.000 0.342 108 Y C -0.214 175.678 175.900 -0.015 0.000 1.004 108 Y CA -0.885 57.148 58.100 -0.112 0.000 1.075 108 Y CB 1.417 39.836 38.460 -0.069 0.000 1.214 108 Y HN 0.302 nan 8.280 nan 0.000 0.455 109 V N 2.106 122.142 119.914 0.202 0.000 2.735 109 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 109 V C -0.130 176.045 176.094 0.134 0.000 1.061 109 V CA -1.230 61.175 62.300 0.174 0.000 0.913 109 V CB 1.706 33.657 31.823 0.213 0.000 1.005 109 V HN 0.937 nan 8.190 nan 0.000 0.428 110 A N 3.084 125.961 122.820 0.095 0.000 2.351 110 A HA 0.727 5.047 4.320 -0.000 0.000 0.257 110 A C 0.464 178.085 177.584 0.060 0.000 1.087 110 A CA -0.070 52.007 52.037 0.067 0.000 0.798 110 A CB 0.390 19.418 19.000 0.046 0.000 1.033 110 A HN 0.820 nan 8.150 nan 0.000 0.488 111 S N 0.000 115.729 115.700 0.048 0.000 2.498 111 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 111 S CA 0.000 58.223 58.200 0.039 0.000 1.107 111 S CB 0.000 63.223 63.200 0.038 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517