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 3a07_1_B DATA FIRST_RESID 43 DATA SEQUENCE SAQFASVTIR NAQTGRLLDS NYNGNVYTLP ANGGNYQRWT GPGDGTVRNA DATA SEQUENCE QTGRcLDSNY DGAVYTLPcN GGSYQKWLFY SNGYIQNVET GRVLDSNYNG DATA SEQUENCE NVYTLPANGG NYQKWYTG 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.600 174.600 0.001 0.000 1.055 43 S CA 0.000 58.208 58.200 0.013 0.000 1.107 43 S CB 0.000 63.227 63.200 0.045 0.000 0.593 44 A N 1.684 124.515 122.820 0.017 0.000 2.454 44 A HA 0.534 4.854 4.320 0.000 0.000 0.260 44 A C 0.595 178.185 177.584 0.010 0.000 1.106 44 A CA -0.087 51.959 52.037 0.015 0.000 0.780 44 A CB -0.331 18.687 19.000 0.029 0.000 1.044 44 A HN 0.979 nan 8.150 nan 0.000 0.498 45 Q N 1.207 120.992 119.800 -0.026 0.000 2.317 45 Q HA 0.725 5.066 4.340 0.000 0.000 0.229 45 Q C -0.733 175.267 176.000 -0.000 0.000 0.984 45 Q CA -0.381 55.350 55.803 -0.120 0.000 0.911 45 Q CB 0.862 29.526 28.738 -0.123 0.000 1.217 45 Q HN 0.944 nan 8.270 nan 0.000 0.501 46 F N -2.580 117.301 119.950 -0.115 0.000 2.713 46 F HA 0.864 5.391 4.527 0.000 0.000 0.311 46 F C -1.924 173.836 175.800 -0.067 0.000 1.141 46 F CA -0.985 56.952 58.000 -0.106 0.000 0.939 46 F CB 1.132 40.032 39.000 -0.167 0.000 1.325 46 F HN 0.785 nan 8.300 nan 0.000 0.453 47 A N 0.955 123.884 122.820 0.182 0.000 2.459 47 A HA 0.640 4.960 4.320 0.000 0.000 0.296 47 A C 0.141 177.800 177.584 0.125 0.000 1.039 47 A CA -0.301 51.786 52.037 0.083 0.000 0.698 47 A CB 0.984 19.985 19.000 0.002 0.000 1.261 47 A HN 2.216 nan 8.150 nan 0.000 0.405 48 S N -0.182 115.585 115.700 0.112 0.000 3.628 48 S HA -0.137 4.333 4.470 0.000 0.000 0.373 48 S C 0.120 174.786 174.600 0.110 0.000 0.968 48 S CA 0.792 59.037 58.200 0.076 0.000 1.215 48 S CB -2.191 61.022 63.200 0.020 0.000 0.912 48 S HN 2.265 nan 8.310 nan 0.000 0.495 49 V N 0.315 120.340 119.914 0.184 0.000 2.966 49 V HA 0.968 5.088 4.120 0.000 0.000 0.317 49 V C 0.711 176.913 176.094 0.179 0.000 1.070 49 V CA -0.052 62.325 62.300 0.129 0.000 1.008 49 V CB 1.624 33.468 31.823 0.035 0.000 1.070 49 V HN 0.745 nan 8.190 nan 0.000 0.457 50 T N 0.434 115.071 114.554 0.139 0.000 2.918 50 T HA 0.732 5.082 4.350 0.000 0.000 0.283 50 T C -0.300 174.481 174.700 0.134 0.000 1.001 50 T CA -0.554 61.660 62.100 0.190 0.000 1.041 50 T CB 1.096 70.052 68.868 0.147 0.000 1.028 50 T HN 0.699 nan 8.240 nan 0.000 0.511 51 I N 1.570 122.222 120.570 0.137 0.000 2.493 51 I HA 0.388 4.558 4.170 0.000 0.000 0.279 51 I C 0.081 176.321 176.117 0.206 0.000 1.045 51 I CA -0.725 60.605 61.300 0.050 0.000 1.106 51 I CB 1.467 39.303 38.000 -0.274 0.000 1.216 51 I HN 0.602 nan 8.210 nan 0.000 0.459 52 R N 5.526 126.184 120.500 0.264 0.000 2.393 52 R HA 0.323 4.663 4.340 0.000 0.000 0.310 52 R C -0.275 176.086 176.300 0.102 0.000 0.968 52 R CA -0.591 55.638 56.100 0.214 0.000 0.867 52 R CB 1.306 31.711 30.300 0.175 0.000 1.124 52 R HN 0.596 nan 8.270 nan 0.000 0.450 53 N N 2.767 121.368 118.700 -0.164 0.000 2.475 53 N HA -0.028 4.712 4.740 0.000 0.000 0.267 53 N C 0.561 175.730 175.510 -0.569 0.000 1.169 53 N CA 0.350 52.907 53.050 -0.821 0.000 0.947 53 N CB 1.507 39.452 38.487 -0.903 0.000 1.061 53 N HN 0.746 nan 8.380 nan 0.000 0.466 54 A N 3.620 125.989 122.820 -0.753 0.000 1.930 54 A HA -0.203 4.117 4.320 0.000 0.000 0.217 54 A C 1.990 179.353 177.584 -0.368 0.000 1.175 54 A CA 1.315 53.025 52.037 -0.544 0.000 0.627 54 A CB -0.335 18.193 19.000 -0.787 0.000 0.815 54 A HN 0.784 nan 8.150 nan 0.000 0.443 55 Q N -0.057 119.434 119.800 -0.515 0.000 2.033 55 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 55 Q C 2.157 177.894 176.000 -0.438 0.000 0.970 55 Q CA 2.796 58.289 55.803 -0.516 0.000 0.828 55 Q CB -0.617 27.570 28.738 -0.918 0.000 0.895 55 Q HN 0.657 nan 8.270 nan 0.000 0.440 56 T N -4.067 110.154 114.554 -0.555 0.000 3.035 56 T HA 0.244 4.594 4.350 0.000 0.000 0.259 56 T C 1.486 176.050 174.700 -0.226 0.000 1.078 56 T CA 0.838 62.581 62.100 -0.595 0.000 1.132 56 T CB -0.086 68.326 68.868 -0.761 0.000 0.900 56 T HN 0.572 nan 8.240 nan 0.000 0.480 57 G N 1.730 110.423 108.800 -0.178 0.000 2.184 57 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 57 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 57 G C 0.245 175.135 174.900 -0.018 0.000 0.975 57 G CA 0.171 45.239 45.100 -0.055 0.000 0.642 57 G HN 0.723 nan 8.290 nan 0.000 0.536 58 R N -0.777 119.694 120.500 -0.048 0.000 2.560 58 R HA 0.640 4.980 4.340 0.000 0.000 0.270 58 R C -0.169 176.179 176.300 0.079 0.000 1.074 58 R CA -0.685 55.432 56.100 0.029 0.000 1.140 58 R CB 0.553 30.866 30.300 0.023 0.000 1.073 58 R HN 0.096 nan 8.270 nan 0.000 0.527 59 L N 2.088 123.391 121.223 0.133 0.000 2.309 59 L HA 0.286 4.626 4.340 0.000 0.000 0.282 59 L C -0.422 176.572 176.870 0.207 0.000 1.036 59 L CA -0.597 54.352 54.840 0.182 0.000 0.806 59 L CB 1.056 43.220 42.059 0.176 0.000 1.220 59 L HN 0.405 nan 8.230 nan 0.000 0.429 60 L N 3.426 124.767 121.223 0.197 0.000 2.499 60 L HA 0.246 4.586 4.340 0.000 0.000 0.273 60 L C -0.279 176.792 176.870 0.335 0.000 1.195 60 L CA 1.059 55.951 54.840 0.086 0.000 0.882 60 L CB 0.037 41.882 42.059 -0.357 0.000 1.133 60 L HN 0.640 nan 8.230 nan 0.000 0.483 61 D N 1.699 122.211 120.400 0.186 0.000 2.602 61 D HA 0.705 5.345 4.640 0.000 0.000 0.236 61 D C -1.514 174.613 176.300 -0.288 0.000 1.209 61 D CA 0.111 54.158 54.000 0.078 0.000 0.831 61 D CB 2.208 43.042 40.800 0.057 0.000 1.478 61 D HN 0.645 nan 8.370 nan 0.000 0.438 62 S N 0.707 116.254 115.700 -0.256 0.000 2.643 62 S HA 0.767 5.237 4.470 0.000 0.000 0.270 62 S C -1.121 173.449 174.600 -0.050 0.000 1.166 62 S CA -0.865 57.163 58.200 -0.287 0.000 0.815 62 S CB 1.718 64.897 63.200 -0.035 0.000 1.139 62 S HN 0.614 nan 8.310 nan 0.000 0.472 63 N N -1.016 117.715 118.700 0.053 0.000 3.038 63 N HA 0.437 5.178 4.740 0.000 0.000 0.307 63 N C -0.385 175.166 175.510 0.068 0.000 1.441 63 N CA -1.049 52.066 53.050 0.109 0.000 0.772 63 N CB -0.445 38.153 38.487 0.186 0.000 1.651 63 N HN 0.546 nan 8.380 nan 0.000 0.593 64 Y N -0.572 119.830 120.300 0.171 0.000 2.509 64 Y HA 0.123 4.673 4.550 0.000 0.000 0.293 64 Y C 1.186 177.145 175.900 0.098 0.000 1.133 64 Y CA 0.738 58.912 58.100 0.123 0.000 1.283 64 Y CB -0.171 38.358 38.460 0.115 0.000 1.001 64 Y HN 0.495 nan 8.280 nan 0.000 0.555 65 N N -0.544 118.292 118.700 0.226 0.000 2.521 65 N HA 0.021 4.761 4.740 0.000 0.000 0.188 65 N C 1.649 177.246 175.510 0.144 0.000 1.146 65 N CA 1.100 54.247 53.050 0.162 0.000 0.893 65 N CB 0.121 38.690 38.487 0.137 0.000 0.975 65 N HN 0.432 nan 8.380 nan 0.000 0.451 66 G N 0.433 109.322 108.800 0.148 0.000 2.175 66 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 66 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 66 G C -0.239 174.773 174.900 0.187 0.000 0.982 66 G CA -0.255 44.940 45.100 0.158 0.000 0.641 66 G HN 0.439 nan 8.290 nan 0.000 0.527 67 N N -0.259 118.558 118.700 0.196 0.000 2.513 67 N HA 0.459 5.199 4.740 0.000 0.000 0.268 67 N C -0.155 175.448 175.510 0.155 0.000 1.180 67 N CA -0.067 53.131 53.050 0.247 0.000 0.948 67 N CB 1.767 40.458 38.487 0.341 0.000 1.083 67 N HN 0.124 nan 8.380 nan 0.000 0.455 68 V N 2.344 122.328 119.914 0.116 0.000 2.628 68 V HA 0.606 4.726 4.120 0.000 0.000 0.306 68 V C -0.732 175.342 176.094 -0.034 0.000 1.045 68 V CA -0.537 61.693 62.300 -0.116 0.000 0.905 68 V CB 0.575 32.367 31.823 -0.052 0.000 0.997 68 V HN 0.749 nan 8.190 nan 0.000 0.436 69 Y N 0.504 120.858 120.300 0.090 0.000 2.818 69 Y HA 0.759 5.309 4.550 0.000 0.000 0.341 69 Y C -0.349 175.603 175.900 0.087 0.000 1.283 69 Y CA -1.078 57.067 58.100 0.075 0.000 1.075 69 Y CB 1.361 39.865 38.460 0.073 0.000 1.370 69 Y HN 0.589 nan 8.280 nan 0.000 0.448 70 T N 0.121 114.849 114.554 0.290 0.000 2.912 70 T HA 0.857 5.207 4.350 0.000 0.000 0.288 70 T C -1.125 173.738 174.700 0.272 0.000 1.030 70 T CA -0.649 61.592 62.100 0.234 0.000 1.020 70 T CB 1.613 70.576 68.868 0.158 0.000 1.056 70 T HN 0.799 nan 8.240 nan 0.000 0.480 71 L N 1.479 122.840 121.223 0.229 0.000 2.415 71 L HA 0.562 4.902 4.340 0.000 0.000 0.256 71 L C -2.616 174.333 176.870 0.131 0.000 1.010 71 L CA -2.992 51.957 54.840 0.181 0.000 0.826 71 L CB 2.877 45.056 42.059 0.200 0.000 1.405 71 L HN 0.463 nan 8.230 nan 0.000 0.410 72 P HA 0.020 nan 4.420 nan 0.000 0.267 72 P C -0.747 176.607 177.300 0.091 0.000 1.200 72 P CA -0.187 62.964 63.100 0.086 0.000 0.772 72 P CB 0.462 32.204 31.700 0.071 0.000 0.855 73 A N 2.877 125.747 122.820 0.083 0.000 2.565 73 A HA 0.058 4.378 4.320 0.000 0.000 0.237 73 A C 0.889 178.517 177.584 0.074 0.000 1.053 73 A CA 0.404 52.492 52.037 0.084 0.000 0.755 73 A CB -0.644 18.399 19.000 0.073 0.000 0.980 73 A HN 0.753 nan 8.150 nan 0.000 0.506 74 N N 0.605 119.352 118.700 0.078 0.000 2.082 74 N HA 0.286 5.027 4.740 0.000 0.000 0.228 74 N C 0.799 176.348 175.510 0.065 0.000 1.341 74 N CA 0.859 53.950 53.050 0.068 0.000 0.873 74 N CB 0.189 38.718 38.487 0.070 0.000 1.137 74 N HN 1.571 nan 8.380 nan 0.000 0.505 75 G N -0.974 107.865 108.800 0.065 0.000 2.189 75 G HA2 -0.190 3.770 3.960 0.000 0.000 0.267 75 G HA3 -0.190 3.770 3.960 0.000 0.000 0.267 75 G C 0.428 175.362 174.900 0.058 0.000 0.975 75 G CA 0.269 45.401 45.100 0.054 0.000 0.644 75 G HN 0.808 nan 8.290 nan 0.000 0.537 76 G N -1.089 107.759 108.800 0.080 0.000 2.528 76 G HA2 0.476 4.436 3.960 0.000 0.000 0.289 76 G HA3 0.476 4.436 3.960 0.000 0.000 0.289 76 G C 0.710 175.651 174.900 0.067 0.000 1.192 76 G CA 0.290 45.450 45.100 0.101 0.000 0.921 76 G HN 0.275 nan 8.290 nan 0.000 0.512 77 N N -0.872 117.836 118.700 0.014 0.000 2.463 77 N HA -0.044 4.696 4.740 0.000 0.000 0.181 77 N C 1.066 176.438 175.510 -0.231 0.000 1.078 77 N CA 0.232 53.205 53.050 -0.129 0.000 0.902 77 N CB 0.097 38.464 38.487 -0.199 0.000 0.970 77 N HN 0.611 nan 8.380 nan 0.000 0.451 78 Y N 0.842 121.047 120.300 -0.157 0.000 2.497 78 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 78 Y C 1.716 177.445 175.900 -0.286 0.000 1.137 78 Y CA 0.804 58.757 58.100 -0.245 0.000 1.285 78 Y CB 0.126 38.508 38.460 -0.130 0.000 0.991 78 Y HN 0.110 nan 8.280 nan 0.000 0.556 79 Q N 0.099 119.902 119.800 0.004 0.000 2.280 79 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 79 Q C -0.030 175.978 176.000 0.013 0.000 0.903 79 Q CA 0.002 55.846 55.803 0.068 0.000 0.948 79 Q CB 0.453 29.278 28.738 0.145 0.000 1.058 79 Q HN 0.130 nan 8.270 nan 0.000 0.493 80 R N -0.374 119.976 120.500 -0.251 0.000 2.664 80 R HA 0.444 4.784 4.340 0.000 0.000 0.286 80 R C -1.248 174.778 176.300 -0.456 0.000 0.967 80 R CA -0.204 55.798 56.100 -0.163 0.000 0.933 80 R CB 1.042 31.279 30.300 -0.105 0.000 1.146 80 R HN 0.014 nan 8.270 nan 0.000 0.468 81 W N -0.546 120.779 121.300 0.042 0.000 3.127 81 W HA 0.429 5.089 4.660 -0.000 0.000 0.330 81 W C -0.510 176.124 176.519 0.190 0.000 1.187 81 W CA -0.384 57.015 57.345 0.090 0.000 1.198 81 W CB 2.171 31.705 29.460 0.123 0.000 1.408 81 W HN 0.252 nan 8.180 nan 0.000 0.529 82 T N 1.573 116.300 114.554 0.289 0.000 2.921 82 T HA 0.621 4.971 4.350 0.000 0.000 0.297 82 T C -0.474 173.969 174.700 -0.428 0.000 1.013 82 T CA -0.762 61.304 62.100 -0.057 0.000 0.990 82 T CB 1.575 70.399 68.868 -0.073 0.000 1.023 82 T HN 0.643 nan 8.240 nan 0.000 0.447 83 G N 3.104 111.152 108.800 -1.252 0.000 2.660 83 G HA2 0.519 4.479 3.960 0.000 0.000 0.305 83 G HA3 0.519 4.479 3.960 0.000 0.000 0.305 83 G C -2.097 172.416 174.900 -0.645 0.000 1.329 83 G CA -1.688 42.728 45.100 -1.140 0.000 1.000 83 G HN 0.372 nan 8.290 nan 0.000 0.514 84 P HA 0.106 nan 4.420 nan 0.000 0.236 84 P C 1.243 178.446 177.300 -0.161 0.000 1.177 84 P CA 1.111 64.087 63.100 -0.207 0.000 0.773 84 P CB 0.700 32.325 31.700 -0.124 0.000 0.878 85 G N 0.858 109.562 108.800 -0.159 0.000 2.164 85 G HA2 -0.142 3.818 3.960 0.000 0.000 0.154 85 G HA3 -0.142 3.818 3.960 0.000 0.000 0.154 85 G C 0.165 175.035 174.900 -0.050 0.000 1.014 85 G CA 0.217 45.262 45.100 -0.092 0.000 0.683 85 G HN 0.440 nan 8.290 nan 0.000 0.500 86 D N -0.164 120.211 120.400 -0.042 0.000 2.402 86 D HA 0.419 5.059 4.640 0.000 0.000 0.216 86 D C 1.747 178.056 176.300 0.014 0.000 1.128 86 D CA 0.335 54.328 54.000 -0.013 0.000 0.833 86 D CB -0.250 40.544 40.800 -0.010 0.000 0.971 86 D HN 1.466 nan 8.370 nan 0.000 0.503 87 G N 0.534 109.355 108.800 0.034 0.000 2.225 87 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 87 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 87 G C 0.586 175.602 174.900 0.194 0.000 0.988 87 G CA 0.544 45.710 45.100 0.110 0.000 0.625 87 G HN 0.796 nan 8.290 nan 0.000 0.527 88 T N -1.531 113.101 114.554 0.130 0.000 2.868 88 T HA 0.592 4.942 4.350 0.000 0.000 0.292 88 T C -0.024 174.781 174.700 0.174 0.000 1.028 88 T CA 0.012 62.226 62.100 0.190 0.000 1.059 88 T CB 2.396 71.330 68.868 0.110 0.000 0.991 88 T HN 0.907 nan 8.240 nan 0.000 0.531 89 V N 3.204 123.255 119.914 0.228 0.000 2.357 89 V HA 0.433 4.553 4.120 0.000 0.000 0.281 89 V C 0.127 176.391 176.094 0.283 0.000 1.015 89 V CA -0.862 61.562 62.300 0.206 0.000 0.827 89 V CB 0.835 32.678 31.823 0.032 0.000 1.018 89 V HN 0.849 nan 8.190 nan 0.000 0.432 90 R N 3.088 123.752 120.500 0.274 0.000 2.393 90 R HA 0.404 4.744 4.340 0.000 0.000 0.310 90 R C -0.037 176.346 176.300 0.139 0.000 0.968 90 R CA -0.662 55.555 56.100 0.194 0.000 0.867 90 R CB 1.571 31.898 30.300 0.046 0.000 1.124 90 R HN 0.662 nan 8.270 nan 0.000 0.450 91 N N 1.572 120.186 118.700 -0.143 0.000 2.483 91 N HA -0.029 4.711 4.740 0.000 0.000 0.264 91 N C 0.588 175.811 175.510 -0.478 0.000 1.197 91 N CA 0.145 52.747 53.050 -0.747 0.000 0.927 91 N CB 1.426 39.396 38.487 -0.861 0.000 1.065 91 N HN 0.724 nan 8.380 nan 0.000 0.461 92 A N 3.437 125.951 122.820 -0.509 0.000 2.015 92 A HA -0.178 4.143 4.320 0.000 0.000 0.219 92 A C 1.951 179.335 177.584 -0.334 0.000 1.163 92 A CA 1.196 53.045 52.037 -0.313 0.000 0.646 92 A CB -0.205 18.648 19.000 -0.246 0.000 0.806 92 A HN 0.783 nan 8.150 nan 0.000 0.448 93 Q N -0.176 119.335 119.800 -0.480 0.000 2.061 93 Q HA -0.072 4.269 4.340 0.000 0.000 0.195 93 Q C 2.096 177.818 176.000 -0.463 0.000 0.967 93 Q CA 2.544 58.019 55.803 -0.547 0.000 0.829 93 Q CB -0.446 27.681 28.738 -1.018 0.000 0.900 93 Q HN 0.618 nan 8.270 nan 0.000 0.450 94 T N -4.116 110.110 114.554 -0.547 0.000 3.057 94 T HA 0.286 4.636 4.350 0.000 0.000 0.254 94 T C 1.442 176.028 174.700 -0.190 0.000 1.094 94 T CA 0.679 62.475 62.100 -0.507 0.000 1.088 94 T CB 0.081 68.541 68.868 -0.680 0.000 0.934 94 T HN 0.536 nan 8.240 nan 0.000 0.497 95 G N 1.887 110.577 108.800 -0.183 0.000 2.189 95 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 95 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 95 G C 0.238 175.114 174.900 -0.040 0.000 0.975 95 G CA 0.218 45.265 45.100 -0.088 0.000 0.644 95 G HN 0.714 nan 8.290 nan 0.000 0.537 96 R N -0.728 119.744 120.500 -0.046 0.000 2.531 96 R HA 0.530 4.870 4.340 0.000 0.000 0.273 96 R C 0.191 176.543 176.300 0.086 0.000 1.070 96 R CA -0.178 55.941 56.100 0.031 0.000 1.112 96 R CB 0.793 31.115 30.300 0.037 0.000 1.049 96 R HN 0.198 nan 8.270 nan 0.000 0.508 97 c N 2.932 121.609 118.600 0.129 0.000 2.369 97 c HA 0.225 4.795 4.570 0.000 0.000 0.358 97 c C 0.172 174.386 174.090 0.206 0.000 1.274 97 c CA -0.716 55.720 56.329 0.178 0.000 1.935 97 c CB 0.156 42.766 42.510 0.165 0.000 2.431 97 c HN 0.604 nan 8.230 nan 0.000 0.545 98 L N 4.591 125.936 121.223 0.203 0.000 2.525 98 L HA 0.257 4.597 4.340 0.000 0.000 0.278 98 L C 0.019 177.081 176.870 0.319 0.000 1.218 98 L CA 1.588 56.477 54.840 0.083 0.000 0.878 98 L CB 0.023 41.864 42.059 -0.364 0.000 1.127 98 L HN 0.685 nan 8.230 nan 0.000 0.492 99 D N 1.644 122.140 120.400 0.160 0.000 2.602 99 D HA 0.686 5.326 4.640 0.000 0.000 0.236 99 D C -1.540 174.565 176.300 -0.325 0.000 1.209 99 D CA 0.113 54.146 54.000 0.055 0.000 0.831 99 D CB 2.211 43.033 40.800 0.037 0.000 1.478 99 D HN 0.654 nan 8.370 nan 0.000 0.438 100 S N 0.787 116.322 115.700 -0.275 0.000 2.643 100 S HA 0.746 5.216 4.470 0.000 0.000 0.270 100 S C -1.123 173.425 174.600 -0.087 0.000 1.166 100 S CA -0.861 57.160 58.200 -0.298 0.000 0.815 100 S CB 1.736 64.921 63.200 -0.026 0.000 1.139 100 S HN 0.595 nan 8.310 nan 0.000 0.472 101 N N -0.865 117.849 118.700 0.023 0.000 2.701 101 N HA 0.425 5.165 4.740 0.000 0.000 0.290 101 N C -0.268 175.288 175.510 0.076 0.000 1.338 101 N CA -1.074 52.014 53.050 0.064 0.000 0.799 101 N CB -0.408 38.153 38.487 0.122 0.000 1.491 101 N HN 0.601 nan 8.380 nan 0.000 0.540 102 Y N -0.767 119.635 120.300 0.171 0.000 2.497 102 Y HA 0.009 4.559 4.550 0.000 0.000 0.292 102 Y C 0.780 176.732 175.900 0.086 0.000 1.137 102 Y CA 0.924 59.100 58.100 0.125 0.000 1.285 102 Y CB 0.081 38.611 38.460 0.117 0.000 0.991 102 Y HN 0.498 nan 8.280 nan 0.000 0.556 103 D N -1.193 119.340 120.400 0.222 0.000 2.355 103 D HA 0.076 4.716 4.640 0.000 0.000 0.218 103 D C 1.847 178.222 176.300 0.125 0.000 1.004 103 D CA 1.155 55.245 54.000 0.149 0.000 0.880 103 D CB 0.062 40.936 40.800 0.122 0.000 0.911 103 D HN 0.395 nan 8.370 nan 0.000 0.528 104 G N 0.168 109.048 108.800 0.133 0.000 2.157 104 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 104 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 104 G C 0.526 175.534 174.900 0.180 0.000 0.982 104 G CA 0.117 45.302 45.100 0.142 0.000 0.650 104 G HN 0.588 nan 8.290 nan 0.000 0.527 105 A N -0.525 122.410 122.820 0.192 0.000 2.407 105 A HA 0.748 5.068 4.320 0.000 0.000 0.248 105 A C 0.298 177.970 177.584 0.146 0.000 1.082 105 A CA 0.464 52.651 52.037 0.251 0.000 0.785 105 A CB 1.196 20.404 19.000 0.347 0.000 1.020 105 A HN 1.222 nan 8.150 nan 0.000 0.489 106 V N 2.286 122.264 119.914 0.107 0.000 2.789 106 V HA 0.712 4.832 4.120 0.000 0.000 0.311 106 V C -0.903 175.161 176.094 -0.049 0.000 1.073 106 V CA -0.300 61.907 62.300 -0.155 0.000 0.921 106 V CB 1.274 33.054 31.823 -0.072 0.000 1.009 106 V HN 1.031 nan 8.190 nan 0.000 0.426 107 Y N 0.518 120.871 120.300 0.089 0.000 2.750 107 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 107 Y C -0.301 175.656 175.900 0.095 0.000 1.252 107 Y CA -1.099 57.051 58.100 0.082 0.000 1.064 107 Y CB 1.324 39.831 38.460 0.079 0.000 1.321 107 Y HN 0.600 nan 8.280 nan 0.000 0.451 108 T N -0.011 114.712 114.554 0.281 0.000 2.885 108 T HA 0.874 5.224 4.350 0.000 0.000 0.285 108 T C -1.109 173.744 174.700 0.256 0.000 1.019 108 T CA -0.626 61.611 62.100 0.228 0.000 1.010 108 T CB 1.633 70.604 68.868 0.171 0.000 1.022 108 T HN 0.810 nan 8.240 nan 0.000 0.466 109 L N 1.192 122.546 121.223 0.219 0.000 2.403 109 L HA 0.576 4.916 4.340 0.000 0.000 0.253 109 L C -2.633 174.316 176.870 0.130 0.000 1.045 109 L CA -3.055 51.891 54.840 0.175 0.000 0.845 109 L CB 2.827 45.007 42.059 0.201 0.000 1.447 109 L HN 0.451 nan 8.230 nan 0.000 0.411 110 P HA -0.009 nan 4.420 nan 0.000 0.265 110 P C -0.948 176.404 177.300 0.085 0.000 1.187 110 P CA -0.327 62.822 63.100 0.082 0.000 0.766 110 P CB 0.228 31.968 31.700 0.067 0.000 0.820 111 c N 3.454 122.098 118.600 0.074 0.000 2.648 111 c HA 0.082 4.652 4.570 0.000 0.000 0.415 111 c C 1.591 175.720 174.090 0.064 0.000 1.366 111 c CA 0.189 56.563 56.329 0.075 0.000 1.756 111 c CB -1.509 41.036 42.510 0.060 0.000 2.549 111 c HN 0.656 nan 8.230 nan 0.000 0.597 112 N N 0.733 119.476 118.700 0.071 0.000 2.159 112 N HA 0.219 4.959 4.740 0.000 0.000 0.217 112 N C 0.995 176.537 175.510 0.054 0.000 1.223 112 N CA 0.514 53.601 53.050 0.060 0.000 0.896 112 N CB 0.127 38.655 38.487 0.068 0.000 1.064 112 N HN 0.945 nan 8.380 nan 0.000 0.518 113 G N -1.201 107.630 108.800 0.052 0.000 2.179 113 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 113 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 113 G C 0.412 175.335 174.900 0.037 0.000 0.977 113 G CA 0.116 45.239 45.100 0.038 0.000 0.641 113 G HN 0.793 nan 8.290 nan 0.000 0.533 114 G N -0.168 108.667 108.800 0.058 0.000 2.537 114 G HA2 0.588 4.548 3.960 0.000 0.000 0.273 114 G HA3 0.588 4.548 3.960 0.000 0.000 0.273 114 G C 1.256 176.170 174.900 0.023 0.000 1.189 114 G CA 0.879 46.016 45.100 0.063 0.000 0.881 114 G HN 1.198 nan 8.290 nan 0.000 0.535 115 S N -0.567 115.111 115.700 -0.037 0.000 2.423 115 S HA -0.173 4.297 4.470 0.000 0.000 0.231 115 S C 1.787 176.241 174.600 -0.244 0.000 1.014 115 S CA 1.123 59.227 58.200 -0.160 0.000 0.965 115 S CB -0.526 62.529 63.200 -0.242 0.000 0.785 115 S HN 0.563 nan 8.310 nan 0.000 0.495 116 Y N 2.001 122.198 120.300 -0.172 0.000 2.497 116 Y HA 0.067 4.617 4.550 0.000 0.000 0.292 116 Y C 2.497 178.220 175.900 -0.295 0.000 1.137 116 Y CA 0.936 58.882 58.100 -0.257 0.000 1.285 116 Y CB -0.376 38.008 38.460 -0.127 0.000 0.991 116 Y HN 0.408 nan 8.280 nan 0.000 0.556 117 Q N 0.032 119.826 119.800 -0.010 0.000 2.246 117 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 117 Q C -0.225 175.777 176.000 0.003 0.000 0.883 117 Q CA 0.124 55.969 55.803 0.070 0.000 0.952 117 Q CB 0.390 29.216 28.738 0.147 0.000 1.078 117 Q HN 0.282 nan 8.270 nan 0.000 0.493 118 K N 0.174 120.418 120.400 -0.260 0.000 2.182 118 K HA 0.397 4.717 4.320 0.000 0.000 0.262 118 K C -1.324 174.998 176.600 -0.463 0.000 0.957 118 K CA -0.318 55.859 56.287 -0.183 0.000 0.842 118 K CB 1.232 33.657 32.500 -0.126 0.000 1.099 118 K HN -0.070 nan 8.250 nan 0.000 0.438 119 W N 2.818 124.121 121.300 0.005 0.000 3.022 119 W HA 0.412 5.072 4.660 0.000 0.000 0.335 119 W C -0.964 175.574 176.519 0.031 0.000 1.133 119 W CA -0.617 56.710 57.345 -0.031 0.000 1.219 119 W CB 1.110 30.536 29.460 -0.057 0.000 1.409 119 W HN 0.182 nan 8.180 nan 0.000 0.507 120 L N 3.140 124.459 121.223 0.159 0.000 2.287 120 L HA 0.494 4.835 4.340 0.000 0.000 0.287 120 L C -0.848 176.007 176.870 -0.025 0.000 1.022 120 L CA -0.741 54.112 54.840 0.021 0.000 0.814 120 L CB 0.621 42.580 42.059 -0.166 0.000 1.217 120 L HN 0.306 nan 8.230 nan 0.000 0.420 121 F N 2.639 122.536 119.950 -0.089 0.000 2.371 121 F HA 0.356 4.883 4.527 0.000 0.000 0.363 121 F C 0.082 175.826 175.800 -0.094 0.000 1.122 121 F CA -0.417 57.568 58.000 -0.025 0.000 1.129 121 F CB 0.499 39.490 39.000 -0.014 0.000 1.173 121 F HN 0.295 nan 8.300 nan 0.000 0.489 122 Y N 0.817 121.241 120.300 0.207 0.000 2.316 122 Y HA 0.099 4.649 4.550 0.000 0.000 0.324 122 Y C 1.667 177.669 175.900 0.169 0.000 1.267 122 Y CA -0.145 58.064 58.100 0.181 0.000 1.311 122 Y CB 1.312 39.893 38.460 0.201 0.000 1.267 122 Y HN 0.602 nan 8.280 nan 0.000 0.516 123 S N -0.202 115.674 115.700 0.293 0.000 2.474 123 S HA -0.176 4.294 4.470 0.000 0.000 0.235 123 S C 1.003 175.710 174.600 0.178 0.000 0.997 123 S CA 1.172 59.489 58.200 0.195 0.000 0.949 123 S CB -0.493 62.794 63.200 0.145 0.000 0.766 123 S HN 0.821 nan 8.310 nan 0.000 0.517 124 N N 1.001 119.816 118.700 0.192 0.000 2.322 124 N HA 0.265 5.005 4.740 0.000 0.000 0.194 124 N C 1.179 176.708 175.510 0.032 0.000 1.126 124 N CA 0.580 53.687 53.050 0.094 0.000 0.845 124 N CB -0.310 38.208 38.487 0.051 0.000 0.976 124 N HN 0.577 nan 8.380 nan 0.000 0.475 125 G N -1.232 107.638 108.800 0.118 0.000 2.176 125 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 125 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 125 G C -0.512 174.459 174.900 0.118 0.000 0.986 125 G CA -0.158 44.986 45.100 0.072 0.000 0.643 125 G HN 0.328 nan 8.290 nan 0.000 0.522 126 Y N 0.284 120.663 120.300 0.133 0.000 2.497 126 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 126 Y C 1.293 177.258 175.900 0.109 0.000 1.199 126 Y CA 0.056 58.236 58.100 0.133 0.000 1.425 126 Y CB 0.531 39.016 38.460 0.042 0.000 1.291 126 Y HN 0.149 nan 8.280 nan 0.000 0.562 127 I N 3.719 124.388 120.570 0.166 0.000 2.448 127 I HA 0.230 4.400 4.170 0.000 0.000 0.281 127 I C -0.596 175.557 176.117 0.061 0.000 1.027 127 I CA -0.563 60.597 61.300 -0.233 0.000 1.111 127 I CB 1.305 38.804 38.000 -0.836 0.000 1.236 127 I HN 0.492 nan 8.210 nan 0.000 0.452 128 Q N 6.188 126.093 119.800 0.175 0.000 2.282 128 Q HA 0.296 4.636 4.340 0.000 0.000 0.260 128 Q C -0.576 175.460 176.000 0.059 0.000 0.964 128 Q CA -0.691 55.203 55.803 0.151 0.000 0.880 128 Q CB 1.883 30.726 28.738 0.176 0.000 1.286 128 Q HN 0.584 nan 8.270 nan 0.000 0.445 129 N N 3.039 121.613 118.700 -0.210 0.000 2.470 129 N HA -0.004 4.736 4.740 0.000 0.000 0.268 129 N C 0.657 175.874 175.510 -0.488 0.000 1.136 129 N CA 0.025 52.602 53.050 -0.789 0.000 0.961 129 N CB 1.281 39.229 38.487 -0.899 0.000 1.067 129 N HN 0.516 nan 8.380 nan 0.000 0.468 130 V N 3.548 123.165 119.914 -0.495 0.000 2.427 130 V HA -0.190 3.930 4.120 0.000 0.000 0.248 130 V C 2.265 178.156 176.094 -0.340 0.000 1.051 130 V CA 1.721 63.835 62.300 -0.310 0.000 1.048 130 V CB -0.525 31.147 31.823 -0.252 0.000 0.666 130 V HN 0.707 nan 8.190 nan 0.000 0.456 131 E N 1.040 120.952 120.200 -0.480 0.000 2.047 131 E HA -0.183 4.167 4.350 0.000 0.000 0.191 131 E C 2.286 178.590 176.600 -0.492 0.000 0.987 131 E CA 2.197 58.267 56.400 -0.551 0.000 0.799 131 E CB -0.421 28.680 29.700 -0.998 0.000 0.752 131 E HN 0.687 nan 8.360 nan 0.000 0.449 132 T N -3.938 110.266 114.554 -0.584 0.000 3.035 132 T HA 0.243 4.593 4.350 0.000 0.000 0.259 132 T C 1.711 176.269 174.700 -0.236 0.000 1.078 132 T CA 0.863 62.607 62.100 -0.592 0.000 1.132 132 T CB -0.063 68.344 68.868 -0.768 0.000 0.900 132 T HN 0.404 nan 8.240 nan 0.000 0.480 133 G N 1.880 110.548 108.800 -0.219 0.000 2.184 133 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 133 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 133 G C 0.296 175.129 174.900 -0.112 0.000 0.975 133 G CA 0.196 45.219 45.100 -0.129 0.000 0.642 133 G HN 0.729 nan 8.290 nan 0.000 0.536 134 R N -0.183 120.247 120.500 -0.116 0.000 2.637 134 R HA 0.569 4.909 4.340 0.000 0.000 0.269 134 R C 0.630 176.925 176.300 -0.009 0.000 1.089 134 R CA 0.143 56.215 56.100 -0.047 0.000 1.177 134 R CB 1.231 31.520 30.300 -0.018 0.000 1.091 134 R HN 0.663 nan 8.270 nan 0.000 0.540 135 V N -0.198 119.749 119.914 0.056 0.000 2.815 135 V HA 0.425 4.545 4.120 0.000 0.000 0.314 135 V C -0.301 175.910 176.094 0.196 0.000 1.064 135 V CA -1.329 61.049 62.300 0.130 0.000 0.952 135 V CB 1.578 33.472 31.823 0.119 0.000 1.020 135 V HN 0.509 nan 8.190 nan 0.000 0.439 136 L N 3.151 124.477 121.223 0.170 0.000 2.485 136 L HA 0.546 4.886 4.340 0.000 0.000 0.275 136 L C -0.145 176.927 176.870 0.336 0.000 1.207 136 L CA 1.367 56.239 54.840 0.052 0.000 0.855 136 L CB 0.219 41.984 42.059 -0.491 0.000 1.114 136 L HN 1.075 nan 8.230 nan 0.000 0.485 137 D N 1.321 121.852 120.400 0.218 0.000 2.609 137 D HA 0.689 5.329 4.640 0.000 0.000 0.239 137 D C -1.535 174.597 176.300 -0.280 0.000 1.229 137 D CA 0.150 54.212 54.000 0.103 0.000 0.808 137 D CB 2.150 43.025 40.800 0.125 0.000 1.448 137 D HN 0.654 nan 8.370 nan 0.000 0.433 138 S N 0.737 116.234 115.700 -0.338 0.000 2.643 138 S HA 0.777 5.247 4.470 0.000 0.000 0.270 138 S C -1.262 173.175 174.600 -0.271 0.000 1.166 138 S CA -0.851 57.098 58.200 -0.418 0.000 0.815 138 S CB 1.671 64.806 63.200 -0.108 0.000 1.139 138 S HN 0.621 nan 8.310 nan 0.000 0.472 139 N N -1.036 117.579 118.700 -0.141 0.000 2.761 139 N HA 0.431 5.171 4.740 0.000 0.000 0.283 139 N C -0.367 175.143 175.510 -0.001 0.000 1.377 139 N CA -1.054 51.954 53.050 -0.070 0.000 0.791 139 N CB -0.404 38.102 38.487 0.032 0.000 1.540 139 N HN 0.562 nan 8.380 nan 0.000 0.539 140 Y N -0.924 119.446 120.300 0.117 0.000 2.421 140 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 140 Y C 1.817 177.761 175.900 0.074 0.000 1.136 140 Y CA 1.137 59.298 58.100 0.102 0.000 1.255 140 Y CB -0.215 38.307 38.460 0.103 0.000 0.991 140 Y HN 0.643 nan 8.280 nan 0.000 0.552 141 N N -0.268 118.549 118.700 0.196 0.000 2.494 141 N HA -0.011 4.729 4.740 0.000 0.000 0.182 141 N C 1.471 177.052 175.510 0.117 0.000 1.076 141 N CA 1.151 54.284 53.050 0.138 0.000 0.908 141 N CB -0.036 38.523 38.487 0.120 0.000 0.967 141 N HN 0.340 nan 8.380 nan 0.000 0.449 142 G N -0.710 108.157 108.800 0.112 0.000 2.175 142 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 142 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 142 G C -0.412 174.577 174.900 0.149 0.000 0.982 142 G CA 0.001 45.176 45.100 0.126 0.000 0.641 142 G HN 0.500 nan 8.290 nan 0.000 0.527 143 N N -0.430 118.352 118.700 0.137 0.000 2.518 143 N HA 0.494 5.234 4.740 0.000 0.000 0.266 143 N C -0.174 175.345 175.510 0.016 0.000 1.196 143 N CA 0.041 53.192 53.050 0.167 0.000 0.947 143 N CB 1.814 40.470 38.487 0.281 0.000 1.098 143 N HN 0.138 nan 8.380 nan 0.000 0.450 144 V N 1.974 121.895 119.914 0.011 0.000 2.680 144 V HA 0.596 4.716 4.120 0.000 0.000 0.309 144 V C -0.917 175.116 176.094 -0.101 0.000 1.052 144 V CA -0.552 61.629 62.300 -0.198 0.000 0.908 144 V CB 0.639 32.407 31.823 -0.092 0.000 1.001 144 V HN 0.738 nan 8.190 nan 0.000 0.431 145 Y N 0.662 121.004 120.300 0.070 0.000 2.764 145 Y HA 0.828 5.378 4.550 0.000 0.000 0.331 145 Y C -0.279 175.667 175.900 0.076 0.000 1.280 145 Y CA -1.165 56.975 58.100 0.065 0.000 1.065 145 Y CB 1.259 39.756 38.460 0.062 0.000 1.319 145 Y HN 0.602 nan 8.280 nan 0.000 0.453 146 T N -0.040 114.701 114.554 0.311 0.000 2.912 146 T HA 0.862 5.212 4.350 0.000 0.000 0.288 146 T C -1.143 173.707 174.700 0.250 0.000 1.030 146 T CA -0.661 61.585 62.100 0.242 0.000 1.020 146 T CB 1.623 70.588 68.868 0.162 0.000 1.056 146 T HN 0.816 nan 8.240 nan 0.000 0.480 147 L N 1.349 122.694 121.223 0.203 0.000 2.415 147 L HA 0.559 4.899 4.340 0.000 0.000 0.256 147 L C -2.636 174.291 176.870 0.095 0.000 1.010 147 L CA -2.953 51.974 54.840 0.145 0.000 0.826 147 L CB 2.959 45.118 42.059 0.166 0.000 1.405 147 L HN 0.467 nan 8.230 nan 0.000 0.410 148 P HA 0.024 nan 4.420 nan 0.000 0.267 148 P C -0.798 176.524 177.300 0.036 0.000 1.200 148 P CA -0.165 62.951 63.100 0.027 0.000 0.772 148 P CB 0.500 32.215 31.700 0.025 0.000 0.855 149 A N 2.926 125.731 122.820 -0.025 0.000 2.546 149 A HA 0.065 4.385 4.320 0.000 0.000 0.243 149 A C 0.886 178.518 177.584 0.080 0.000 1.063 149 A CA 0.340 52.373 52.037 -0.006 0.000 0.757 149 A CB -0.628 18.200 19.000 -0.286 0.000 0.991 149 A HN 0.743 nan 8.150 nan 0.000 0.503 150 N N 0.778 119.580 118.700 0.170 0.000 2.118 150 N HA 0.295 5.035 4.740 0.000 0.000 0.226 150 N C 0.801 176.394 175.510 0.137 0.000 1.305 150 N CA 0.829 53.955 53.050 0.126 0.000 0.890 150 N CB 0.295 38.843 38.487 0.101 0.000 1.118 150 N HN 1.536 nan 8.380 nan 0.000 0.511 151 G N -0.971 107.959 108.800 0.215 0.000 2.184 151 G HA2 -0.189 3.771 3.960 0.000 0.000 0.264 151 G HA3 -0.189 3.771 3.960 0.000 0.000 0.264 151 G C 0.445 175.325 174.900 -0.033 0.000 0.975 151 G CA 0.188 45.336 45.100 0.080 0.000 0.642 151 G HN 0.791 nan 8.290 nan 0.000 0.536 152 G N -0.793 108.015 108.800 0.012 0.000 2.599 152 G HA2 0.451 4.411 3.960 0.000 0.000 0.264 152 G HA3 0.451 4.411 3.960 0.000 0.000 0.264 152 G C 0.817 175.647 174.900 -0.118 0.000 1.200 152 G CA 0.229 45.321 45.100 -0.013 0.000 0.896 152 G HN 0.124 nan 8.290 nan 0.000 0.536 153 N N -0.723 117.867 118.700 -0.182 0.000 2.396 153 N HA -0.085 4.655 4.740 0.000 0.000 0.180 153 N C 1.630 176.897 175.510 -0.405 0.000 1.028 153 N CA 0.745 53.602 53.050 -0.322 0.000 0.893 153 N CB -0.144 38.133 38.487 -0.350 0.000 0.967 153 N HN 0.642 nan 8.380 nan 0.000 0.440 154 Y N 1.159 121.296 120.300 -0.272 0.000 2.497 154 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 154 Y C 1.720 177.370 175.900 -0.416 0.000 1.137 154 Y CA 0.687 58.571 58.100 -0.360 0.000 1.285 154 Y CB 0.068 38.415 38.460 -0.188 0.000 0.991 154 Y HN 0.117 nan 8.280 nan 0.000 0.556 155 Q N 0.289 120.016 119.800 -0.122 0.000 2.246 155 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 155 Q C 0.115 175.996 176.000 -0.199 0.000 0.883 155 Q CA 0.006 55.798 55.803 -0.018 0.000 0.952 155 Q CB 0.471 29.322 28.738 0.189 0.000 1.078 155 Q HN 0.166 nan 8.270 nan 0.000 0.493 156 K N 0.342 120.435 120.400 -0.513 0.000 2.244 156 K HA 0.338 4.658 4.320 0.000 0.000 0.260 156 K C -1.772 174.358 176.600 -0.783 0.000 0.951 156 K CA -0.418 55.551 56.287 -0.530 0.000 0.826 156 K CB 0.897 33.081 32.500 -0.528 0.000 1.108 156 K HN -0.090 nan 8.250 nan 0.000 0.433 157 W N 3.230 124.253 121.300 -0.461 0.000 2.915 157 W HA 0.360 5.020 4.660 0.000 0.000 0.337 157 W C -1.112 175.177 176.519 -0.384 0.000 1.102 157 W CA -0.531 56.556 57.345 -0.430 0.000 1.224 157 W CB 1.132 30.422 29.460 -0.283 0.000 1.416 157 W HN 0.417 nan 8.180 nan 0.000 0.503 158 Y N 1.712 122.097 120.300 0.142 0.000 2.342 158 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 158 Y C 0.437 176.378 175.900 0.067 0.000 0.965 158 Y CA -0.903 57.241 58.100 0.072 0.000 1.159 158 Y CB 1.527 39.997 38.460 0.017 0.000 1.157 158 Y HN 0.085 nan 8.280 nan 0.000 0.486 159 T N 2.960 117.621 114.554 0.180 0.000 2.770 159 T HA 0.724 5.074 4.350 0.000 0.000 0.283 159 T C 0.103 174.783 174.700 -0.033 0.000 0.988 159 T CA -0.680 61.428 62.100 0.013 0.000 0.957 159 T CB 1.211 70.017 68.868 -0.104 0.000 0.930 159 T HN 0.973 nan 8.240 nan 0.000 0.443 160 G N 0.000 108.784 108.800 -0.027 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925