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 2p0s_1_A DATA FIRST_RESID 48 DATA SEQUENCE DXKTIAIADR TGEYEQLFKE NDEFRFVHAE KTAEEYRKXG ADKSGIDAVL DATA SEQUENCE EIRQDLLEDP NAVAIYGYKQ LPASVSNHIS RILSDYLSDK KIASYNIPDI DATA SEQUENCE KQILADSKIE LSVHTYKWSE XXXXXXTSGE LASGIS 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.290 176.300 -0.017 0.000 2.045 48 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 48 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 51 T N 2.606 117.104 114.554 -0.094 0.000 2.744 51 T HA 0.498 4.847 4.350 -0.002 0.000 0.291 51 T C 0.103 174.679 174.700 -0.207 0.000 0.957 51 T CA -0.421 61.597 62.100 -0.137 0.000 1.002 51 T CB 0.195 69.015 68.868 -0.081 0.000 0.919 51 T HN 0.343 nan 8.240 nan 0.000 0.468 52 I N 2.798 123.182 120.570 -0.310 0.000 2.418 52 I HA 0.526 4.694 4.170 -0.002 0.000 0.287 52 I C 0.348 176.381 176.117 -0.140 0.000 1.008 52 I CA -1.143 59.985 61.300 -0.287 0.000 1.104 52 I CB 1.531 39.257 38.000 -0.458 0.000 1.264 52 I HN 0.605 nan 8.210 nan 0.000 0.438 53 A N 7.762 130.483 122.820 -0.165 0.000 2.331 53 A HA 0.694 5.013 4.320 -0.002 0.000 0.283 53 A C -0.316 177.239 177.584 -0.048 0.000 1.142 53 A CA -0.307 51.660 52.037 -0.116 0.000 0.812 53 A CB 0.297 19.141 19.000 -0.259 0.000 1.074 53 A HN 0.699 nan 8.150 nan 0.000 0.497 54 I N 2.092 122.661 120.570 -0.002 0.000 2.312 54 I HA 0.423 4.592 4.170 -0.002 0.000 0.290 54 I C 0.566 176.661 176.117 -0.036 0.000 1.008 54 I CA -0.132 61.154 61.300 -0.022 0.000 1.226 54 I CB 1.731 39.717 38.000 -0.023 0.000 1.371 54 I HN 0.664 nan 8.210 nan 0.000 0.468 55 A N 4.738 127.551 122.820 -0.012 0.000 2.801 55 A HA 0.336 4.654 4.320 -0.002 0.000 0.344 55 A C -0.584 177.022 177.584 0.037 0.000 1.322 55 A CA -0.413 51.622 52.037 -0.003 0.000 0.913 55 A CB -0.090 18.930 19.000 0.033 0.000 1.140 55 A HN 0.652 nan 8.150 nan 0.000 0.487 56 D N 1.484 121.921 120.400 0.061 0.000 2.454 56 D HA 0.238 4.877 4.640 -0.002 0.000 0.225 56 D C 1.106 177.468 176.300 0.104 0.000 1.081 56 D CA -0.420 53.651 54.000 0.118 0.000 0.864 56 D CB 0.656 41.561 40.800 0.175 0.000 1.040 56 D HN 0.437 nan 8.370 nan 0.000 0.517 57 R N 1.411 121.966 120.500 0.092 0.000 2.237 57 R HA -0.057 4.282 4.340 -0.002 0.000 0.219 57 R C 1.610 177.947 176.300 0.062 0.000 1.080 57 R CA 1.422 57.564 56.100 0.070 0.000 0.995 57 R CB -0.112 30.224 30.300 0.061 0.000 0.875 57 R HN 0.502 nan 8.270 nan 0.000 0.462 58 T N -3.653 110.944 114.554 0.071 0.000 3.057 58 T HA 0.134 4.483 4.350 -0.002 0.000 0.254 58 T C 1.572 176.247 174.700 -0.041 0.000 1.094 58 T CA 0.596 62.705 62.100 0.015 0.000 1.088 58 T CB 0.532 69.404 68.868 0.007 0.000 0.934 58 T HN 0.341 nan 8.240 nan 0.000 0.497 59 G N 1.399 110.190 108.800 -0.016 0.000 2.196 59 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.268 59 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.268 59 G C 0.624 175.441 174.900 -0.138 0.000 0.975 59 G CA 0.849 45.927 45.100 -0.037 0.000 0.648 59 G HN 0.653 nan 8.290 nan 0.000 0.538 60 E N -1.166 118.835 120.200 -0.331 0.000 2.170 60 E HA 0.107 4.456 4.350 -0.002 0.000 0.191 60 E C 1.735 177.986 176.600 -0.581 0.000 0.981 60 E CA 0.657 56.724 56.400 -0.555 0.000 0.830 60 E CB 0.040 29.226 29.700 -0.857 0.000 0.775 60 E HN 0.673 nan 8.360 nan 0.000 0.470 61 Y N 0.186 120.447 120.300 -0.065 0.000 2.481 61 Y HA 0.231 4.779 4.550 -0.002 0.000 0.258 61 Y C 1.710 177.627 175.900 0.028 0.000 1.103 61 Y CA 0.007 58.051 58.100 -0.093 0.000 1.287 61 Y CB 0.336 38.807 38.460 0.020 0.000 1.108 61 Y HN -0.001 nan 8.280 nan 0.000 0.529 62 E N 0.935 121.245 120.200 0.184 0.000 2.204 62 E HA -0.260 4.089 4.350 -0.002 0.000 0.195 62 E C 1.869 178.552 176.600 0.139 0.000 0.990 62 E CA 1.350 57.882 56.400 0.219 0.000 0.821 62 E CB -0.102 29.695 29.700 0.160 0.000 0.750 62 E HN 0.725 nan 8.360 nan 0.000 0.477 63 Q N 0.651 120.452 119.800 0.003 0.000 2.234 63 Q HA -0.147 4.191 4.340 -0.002 0.000 0.206 63 Q C 1.994 177.913 176.000 -0.136 0.000 0.980 63 Q CA 1.116 56.884 55.803 -0.059 0.000 0.869 63 Q CB -0.446 28.235 28.738 -0.094 0.000 0.912 63 Q HN 0.301 nan 8.270 nan 0.000 0.436 64 L N -0.722 120.337 121.223 -0.273 0.000 2.456 64 L HA 0.005 4.344 4.340 -0.002 0.000 0.224 64 L C 0.829 177.244 176.870 -0.760 0.000 1.148 64 L CA 0.545 55.045 54.840 -0.566 0.000 0.825 64 L CB -0.087 41.454 42.059 -0.864 0.000 0.937 64 L HN 0.199 nan 8.230 nan 0.000 0.450 65 F N -1.221 118.591 119.950 -0.230 0.000 2.688 65 F HA 0.164 4.689 4.527 -0.002 0.000 0.310 65 F C 1.864 177.609 175.800 -0.092 0.000 1.098 65 F CA -0.271 57.524 58.000 -0.341 0.000 1.228 65 F CB 0.096 38.580 39.000 -0.860 0.000 1.042 65 F HN -0.171 nan 8.300 nan 0.000 0.557 66 K N 0.344 120.781 120.400 0.062 0.000 2.167 66 K HA 0.001 4.320 4.320 -0.002 0.000 0.203 66 K C 0.839 177.506 176.600 0.111 0.000 1.052 66 K CA 0.885 57.236 56.287 0.106 0.000 0.956 66 K CB 0.053 32.587 32.500 0.057 0.000 0.735 66 K HN 0.252 nan 8.250 nan 0.000 0.451 67 E N 1.576 121.817 120.200 0.070 0.000 2.370 67 E HA 0.040 4.389 4.350 -0.002 0.000 0.194 67 E C -0.185 176.482 176.600 0.111 0.000 1.057 67 E CA -0.175 56.268 56.400 0.071 0.000 1.011 67 E CB -0.131 29.585 29.700 0.028 0.000 1.132 67 E HN 0.186 nan 8.360 nan 0.000 0.450 68 N N 2.221 121.044 118.700 0.205 0.000 2.499 68 N HA -0.018 4.720 4.740 -0.002 0.000 0.281 68 N C 0.155 175.784 175.510 0.198 0.000 1.098 68 N CA 0.083 53.307 53.050 0.291 0.000 0.979 68 N CB 1.108 39.948 38.487 0.589 0.000 1.121 68 N HN -0.038 nan 8.380 nan 0.000 0.466 69 D N 1.775 122.245 120.400 0.117 0.000 2.402 69 D HA 0.071 4.710 4.640 -0.002 0.000 0.216 69 D C 0.379 176.596 176.300 -0.138 0.000 1.128 69 D CA 0.353 54.354 54.000 0.002 0.000 0.833 69 D CB 0.240 41.036 40.800 -0.007 0.000 0.971 69 D HN 0.578 nan 8.370 nan 0.000 0.503 70 E N -1.020 119.017 120.200 -0.271 0.000 2.332 70 E HA 0.173 4.521 4.350 -0.002 0.000 0.202 70 E C -0.415 175.643 176.600 -0.904 0.000 0.877 70 E CA 0.220 56.184 56.400 -0.727 0.000 0.979 70 E CB 0.727 29.603 29.700 -1.374 0.000 0.969 70 E HN 0.115 nan 8.360 nan 0.000 0.495 71 F N 0.223 120.134 119.950 -0.066 0.000 2.577 71 F HA 0.429 4.955 4.527 -0.002 0.000 0.318 71 F C 0.016 175.644 175.800 -0.287 0.000 1.065 71 F CA -1.089 56.744 58.000 -0.278 0.000 0.929 71 F CB 1.156 39.800 39.000 -0.594 0.000 1.237 71 F HN -0.318 nan 8.300 nan 0.000 0.468 72 R N 1.877 122.299 120.500 -0.131 0.000 2.202 72 R HA 0.494 4.833 4.340 -0.002 0.000 0.334 72 R C -1.758 174.412 176.300 -0.217 0.000 1.036 72 R CA -0.205 55.851 56.100 -0.072 0.000 0.878 72 R CB 0.143 30.422 30.300 -0.036 0.000 1.067 72 R HN 0.515 nan 8.270 nan 0.000 0.457 73 F N 4.692 124.711 119.950 0.115 0.000 2.404 73 F HA 0.367 4.893 4.527 -0.002 0.000 0.339 73 F C 0.371 176.208 175.800 0.062 0.000 1.105 73 F CA -0.450 57.591 58.000 0.068 0.000 1.087 73 F CB 1.774 40.838 39.000 0.106 0.000 1.143 73 F HN 0.258 nan 8.300 nan 0.000 0.491 74 V N -0.489 119.547 119.914 0.203 0.000 3.141 74 V HA 0.555 4.674 4.120 -0.002 0.000 0.312 74 V C -1.098 175.102 176.094 0.178 0.000 1.157 74 V CA -1.056 61.345 62.300 0.168 0.000 1.041 74 V CB 1.667 33.550 31.823 0.100 0.000 1.071 74 V HN 0.764 nan 8.190 nan 0.000 0.441 75 H N 1.954 121.083 119.070 0.098 0.000 2.722 75 H HA 0.702 5.257 4.556 -0.002 0.000 0.328 75 H C 0.421 175.820 175.328 0.119 0.000 1.067 75 H CA 0.605 56.711 56.048 0.096 0.000 1.447 75 H CB 1.114 30.926 29.762 0.083 0.000 1.469 75 H HN 1.250 nan 8.280 nan 0.000 0.544 76 A N 4.931 127.550 122.820 -0.336 0.000 2.491 76 A HA 0.078 4.397 4.320 -0.002 0.000 0.261 76 A C 0.857 178.319 177.584 -0.204 0.000 1.101 76 A CA -0.292 51.685 52.037 -0.100 0.000 0.772 76 A CB 0.064 19.067 19.000 0.006 0.000 1.043 76 A HN 0.934 nan 8.150 nan 0.000 0.501 77 E N 1.213 121.464 120.200 0.086 0.000 2.474 77 E HA 0.077 4.426 4.350 -0.002 0.000 0.194 77 E C -0.033 176.514 176.600 -0.089 0.000 1.041 77 E CA 0.636 57.063 56.400 0.046 0.000 0.874 77 E CB 0.294 30.066 29.700 0.119 0.000 0.914 77 E HN 0.586 nan 8.360 nan 0.000 0.498 78 K N -0.113 120.115 120.400 -0.287 0.000 2.409 78 K HA 0.286 4.604 4.320 -0.002 0.000 0.252 78 K C -0.268 176.101 176.600 -0.385 0.000 1.036 78 K CA -0.624 55.360 56.287 -0.506 0.000 0.871 78 K CB 1.263 33.099 32.500 -1.107 0.000 1.374 78 K HN -0.060 nan 8.250 nan 0.000 0.459 79 T N -1.762 112.622 114.554 -0.283 0.000 2.828 79 T HA 0.408 4.757 4.350 -0.002 0.000 0.290 79 T C 1.259 175.923 174.700 -0.060 0.000 1.019 79 T CA -0.029 61.995 62.100 -0.127 0.000 1.031 79 T CB 1.234 70.040 68.868 -0.102 0.000 1.001 79 T HN 0.462 nan 8.240 nan 0.000 0.531 80 A N 0.663 123.497 122.820 0.023 0.000 1.892 80 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 80 A C 2.272 179.822 177.584 -0.057 0.000 1.188 80 A CA 2.217 54.269 52.037 0.025 0.000 0.631 80 A CB -1.288 17.646 19.000 -0.111 0.000 0.822 80 A HN 1.004 nan 8.150 nan 0.000 0.447 81 E N 0.302 120.434 120.200 -0.114 0.000 2.077 81 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 81 E C 1.843 178.405 176.600 -0.063 0.000 0.989 81 E CA 1.855 58.192 56.400 -0.106 0.000 0.800 81 E CB -0.341 29.297 29.700 -0.104 0.000 0.746 81 E HN 0.732 nan 8.360 nan 0.000 0.452 82 E N -0.981 119.161 120.200 -0.098 0.000 2.077 82 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 82 E C 1.976 178.546 176.600 -0.050 0.000 0.989 82 E CA 1.173 57.505 56.400 -0.115 0.000 0.800 82 E CB -0.328 29.243 29.700 -0.215 0.000 0.746 82 E HN 0.363 nan 8.360 nan 0.000 0.452 83 Y N 1.027 121.331 120.300 0.007 0.000 2.207 83 Y HA -0.207 4.341 4.550 -0.002 0.000 0.287 83 Y C 2.478 178.464 175.900 0.143 0.000 1.156 83 Y CA 1.296 59.438 58.100 0.070 0.000 1.182 83 Y CB -0.417 38.062 38.460 0.032 0.000 0.979 83 Y HN -0.039 nan 8.280 nan 0.000 0.521 84 R N 1.025 121.637 120.500 0.186 0.000 2.080 84 R HA -0.136 4.202 4.340 -0.002 0.000 0.236 84 R C 0.825 177.247 176.300 0.203 0.000 1.137 84 R CA 1.241 57.438 56.100 0.163 0.000 0.943 84 R CB -0.129 30.177 30.300 0.009 0.000 0.846 84 R HN 0.226 nan 8.270 nan 0.000 0.431 88 A N -0.256 122.009 122.820 -0.925 0.000 1.902 88 A HA 0.043 4.361 4.320 -0.002 0.000 0.217 88 A C 1.807 179.199 177.584 -0.321 0.000 1.181 88 A CA 2.429 53.934 52.037 -0.886 0.000 0.623 88 A CB -0.424 18.087 19.000 -0.816 0.000 0.818 88 A HN 0.595 nan 8.150 nan 0.000 0.443 89 D N -0.147 120.117 120.400 -0.227 0.000 2.144 89 D HA -0.113 4.526 4.640 -0.002 0.000 0.200 89 D C 1.873 178.132 176.300 -0.068 0.000 0.978 89 D CA 1.338 55.268 54.000 -0.117 0.000 0.833 89 D CB -0.191 40.556 40.800 -0.087 0.000 0.961 89 D HN 0.529 nan 8.370 nan 0.000 0.470 90 K N 0.705 121.071 120.400 -0.056 0.000 2.062 90 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 90 K C 2.327 178.950 176.600 0.038 0.000 1.051 90 K CA 1.193 57.478 56.287 -0.003 0.000 0.941 90 K CB -0.014 32.492 32.500 0.011 0.000 0.719 90 K HN 0.063 nan 8.250 nan 0.000 0.440 91 S N -0.240 115.498 115.700 0.064 0.000 2.461 91 S HA 0.039 4.508 4.470 -0.002 0.000 0.228 91 S C 1.718 176.368 174.600 0.083 0.000 1.005 91 S CA 0.588 58.886 58.200 0.164 0.000 0.942 91 S CB -0.125 63.254 63.200 0.298 0.000 0.776 91 S HN 0.445 nan 8.310 nan 0.000 0.514 92 G N 1.710 110.522 108.800 0.020 0.000 2.175 92 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.265 92 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.265 92 G C 0.123 175.015 174.900 -0.013 0.000 0.979 92 G CA 0.825 45.925 45.100 0.001 0.000 0.663 92 G HN 1.074 nan 8.290 nan 0.000 0.533 93 I N -4.673 115.892 120.570 -0.008 0.000 3.023 93 I HA 0.746 4.914 4.170 -0.002 0.000 0.312 93 I C 0.411 176.586 176.117 0.096 0.000 1.056 93 I CA -1.179 60.098 61.300 -0.038 0.000 1.033 93 I CB 1.470 39.345 38.000 -0.209 0.000 1.233 93 I HN -0.180 nan 8.210 nan 0.000 0.462 94 D N 1.768 122.185 120.400 0.029 0.000 2.380 94 D HA 0.365 5.004 4.640 -0.002 0.000 0.212 94 D C 0.416 176.698 176.300 -0.030 0.000 1.021 94 D CA 0.620 54.678 54.000 0.097 0.000 0.884 94 D CB 1.285 42.089 40.800 0.007 0.000 1.001 94 D HN 0.691 nan 8.370 nan 0.000 0.506 95 A N 0.064 122.784 122.820 -0.166 0.000 2.601 95 A HA 0.549 4.868 4.320 -0.002 0.000 0.291 95 A C -1.631 175.815 177.584 -0.230 0.000 1.075 95 A CA -0.526 51.374 52.037 -0.228 0.000 0.671 95 A CB 1.575 20.450 19.000 -0.208 0.000 1.277 95 A HN -0.116 nan 8.150 nan 0.000 0.417 96 V N 1.272 121.094 119.914 -0.154 0.000 2.483 96 V HA 0.486 4.605 4.120 -0.002 0.000 0.297 96 V C -0.795 175.268 176.094 -0.051 0.000 1.027 96 V CA -0.446 61.804 62.300 -0.083 0.000 0.855 96 V CB 1.395 33.231 31.823 0.021 0.000 0.995 96 V HN 0.890 nan 8.190 nan 0.000 0.424 97 L N 4.924 126.099 121.223 -0.080 0.000 2.278 97 L HA 0.530 4.869 4.340 -0.002 0.000 0.287 97 L C 0.028 176.875 176.870 -0.039 0.000 1.072 97 L CA 0.521 55.300 54.840 -0.102 0.000 0.819 97 L CB 0.851 42.806 42.059 -0.172 0.000 1.176 97 L HN 0.829 nan 8.230 nan 0.000 0.435 98 E N 5.923 126.121 120.200 -0.004 0.000 2.165 98 E HA 0.471 4.820 4.350 -0.002 0.000 0.266 98 E C -1.451 175.167 176.600 0.031 0.000 0.889 98 E CA -0.567 55.870 56.400 0.061 0.000 0.756 98 E CB 1.059 30.870 29.700 0.186 0.000 1.131 98 E HN 0.723 nan 8.360 nan 0.000 0.411 99 I N 5.168 125.767 120.570 0.047 0.000 2.418 99 I HA 0.337 4.505 4.170 -0.002 0.000 0.287 99 I C 0.871 177.042 176.117 0.090 0.000 1.008 99 I CA -0.537 60.800 61.300 0.061 0.000 1.104 99 I CB 1.582 39.642 38.000 0.099 0.000 1.264 99 I HN 0.573 nan 8.210 nan 0.000 0.438 100 R N 3.497 124.044 120.500 0.079 0.000 2.373 100 R HA 0.269 4.607 4.340 -0.002 0.000 0.221 100 R C 0.204 176.552 176.300 0.080 0.000 0.893 100 R CA 0.054 56.197 56.100 0.072 0.000 1.049 100 R CB 1.004 31.338 30.300 0.057 0.000 1.119 100 R HN 0.600 nan 8.270 nan 0.000 0.535 101 Q N 0.318 120.179 119.800 0.102 0.000 2.522 101 Q HA 0.077 4.416 4.340 -0.002 0.000 0.285 101 Q C -1.823 174.278 176.000 0.168 0.000 0.982 101 Q CA -0.730 55.136 55.803 0.105 0.000 0.805 101 Q CB 1.960 30.741 28.738 0.072 0.000 1.457 101 Q HN -0.106 nan 8.270 nan 0.000 0.394 102 D N 2.174 122.673 120.400 0.164 0.000 2.531 102 D HA -0.032 4.607 4.640 -0.002 0.000 0.239 102 D C 0.634 177.049 176.300 0.192 0.000 1.144 102 D CA 0.658 54.791 54.000 0.222 0.000 0.869 102 D CB 0.825 41.704 40.800 0.132 0.000 1.160 102 D HN 0.597 nan 8.370 nan 0.000 0.484 103 L N 4.066 125.432 121.223 0.240 0.000 2.554 103 L HA -0.028 4.311 4.340 -0.002 0.000 0.226 103 L C 2.191 179.112 176.870 0.085 0.000 1.137 103 L CA 0.009 54.905 54.840 0.093 0.000 0.863 103 L CB 0.006 42.039 42.059 -0.042 0.000 0.985 103 L HN 0.448 nan 8.230 nan 0.000 0.451 104 L N -0.595 120.701 121.223 0.122 0.000 2.209 104 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 104 L C 2.221 179.124 176.870 0.054 0.000 1.094 104 L CA 1.037 55.922 54.840 0.076 0.000 0.790 104 L CB -0.088 42.015 42.059 0.073 0.000 0.932 104 L HN 0.313 nan 8.230 nan 0.000 0.447 105 E N -0.701 119.535 120.200 0.060 0.000 2.060 105 E HA -0.109 4.240 4.350 -0.002 0.000 0.189 105 E C 0.234 176.856 176.600 0.037 0.000 0.974 105 E CA 0.623 57.049 56.400 0.043 0.000 0.808 105 E CB 0.308 30.035 29.700 0.044 0.000 0.768 105 E HN 0.105 nan 8.360 nan 0.000 0.453 106 D N -0.409 120.017 120.400 0.044 0.000 2.346 106 D HA 0.092 4.731 4.640 -0.002 0.000 0.255 106 D C -2.129 174.187 176.300 0.025 0.000 1.276 106 D CA -2.270 51.749 54.000 0.032 0.000 0.941 106 D CB 1.238 42.057 40.800 0.032 0.000 1.199 106 D HN -0.183 nan 8.370 nan 0.000 0.537 107 P HA -0.033 nan 4.420 nan 0.000 0.230 107 P C 0.522 177.816 177.300 -0.011 0.000 1.158 107 P CA 0.385 63.485 63.100 0.000 0.000 0.769 107 P CB 0.491 32.191 31.700 -0.001 0.000 0.807 108 N N 0.165 118.863 118.700 -0.003 0.000 2.398 108 N HA 0.052 4.791 4.740 -0.002 0.000 0.188 108 N C 0.988 176.495 175.510 -0.006 0.000 1.122 108 N CA 0.247 53.292 53.050 -0.008 0.000 0.866 108 N CB -0.057 38.429 38.487 -0.001 0.000 0.970 108 N HN 0.102 nan 8.380 nan 0.000 0.462 109 A N 0.769 123.590 122.820 0.002 0.000 3.105 109 A HA 0.363 4.681 4.320 -0.002 0.000 0.272 109 A C 0.097 177.685 177.584 0.005 0.000 1.466 109 A CA -0.272 51.775 52.037 0.017 0.000 1.101 109 A CB -0.129 18.892 19.000 0.034 0.000 1.065 109 A HN 0.019 nan 8.150 nan 0.000 0.643 110 V N -1.074 118.828 119.914 -0.021 0.000 3.087 110 V HA 0.880 4.999 4.120 -0.002 0.000 0.306 110 V C -0.959 175.083 176.094 -0.086 0.000 1.187 110 V CA 0.146 62.416 62.300 -0.050 0.000 0.999 110 V CB 2.051 33.822 31.823 -0.086 0.000 1.049 110 V HN 1.267 nan 8.190 nan 0.000 0.431 111 A N 5.298 128.032 122.820 -0.143 0.000 2.608 111 A HA 0.865 5.184 4.320 -0.002 0.000 0.292 111 A C -1.827 175.500 177.584 -0.428 0.000 1.066 111 A CA -0.511 51.346 52.037 -0.300 0.000 0.676 111 A CB 1.503 20.271 19.000 -0.387 0.000 1.277 111 A HN 0.965 nan 8.150 nan 0.000 0.413 112 I N 0.941 121.180 120.570 -0.552 0.000 2.465 112 I HA 0.502 4.670 4.170 -0.002 0.000 0.291 112 I C -1.460 174.250 176.117 -0.679 0.000 1.014 112 I CA -0.458 60.569 61.300 -0.454 0.000 1.093 112 I CB 1.734 39.561 38.000 -0.288 0.000 1.267 112 I HN 0.619 nan 8.210 nan 0.000 0.431 113 Y N 3.592 123.810 120.300 -0.137 0.000 2.393 113 Y HA 0.760 5.308 4.550 -0.002 0.000 0.341 113 Y C 0.588 176.355 175.900 -0.222 0.000 0.988 113 Y CA -0.828 57.178 58.100 -0.157 0.000 1.078 113 Y CB 2.148 40.515 38.460 -0.155 0.000 1.203 113 Y HN 0.556 nan 8.280 nan 0.000 0.453 114 G N 0.381 109.137 108.800 -0.074 0.000 2.569 114 G HA2 0.341 4.300 3.960 -0.002 0.000 0.300 114 G HA3 0.341 4.300 3.960 -0.002 0.000 0.300 114 G C -0.752 174.042 174.900 -0.176 0.000 1.269 114 G CA -0.615 44.384 45.100 -0.168 0.000 0.959 114 G HN 0.616 nan 8.290 nan 0.000 0.478 115 Y N 0.204 120.505 120.300 0.002 0.000 2.200 115 Y HA 0.041 4.590 4.550 -0.002 0.000 0.290 115 Y C 1.775 177.676 175.900 0.001 0.000 1.137 115 Y CA 1.102 59.204 58.100 0.004 0.000 1.163 115 Y CB 0.034 38.489 38.460 -0.007 0.000 0.988 115 Y HN 0.182 nan 8.280 nan 0.000 0.518 116 K N 0.504 120.990 120.400 0.143 0.000 2.211 116 K HA 0.245 4.564 4.320 -0.002 0.000 0.237 116 K C -0.470 176.148 176.600 0.031 0.000 1.002 116 K CA -1.091 55.241 56.287 0.074 0.000 0.885 116 K CB 1.195 33.733 32.500 0.065 0.000 1.136 116 K HN -0.040 nan 8.250 nan 0.000 0.448 117 Q N 1.448 121.260 119.800 0.019 0.000 2.286 117 Q HA 0.031 4.369 4.340 -0.002 0.000 0.290 117 Q C -1.042 174.954 176.000 -0.007 0.000 1.049 117 Q CA 0.291 56.095 55.803 0.001 0.000 0.923 117 Q CB 0.345 29.085 28.738 0.003 0.000 1.183 117 Q HN 0.356 nan 8.270 nan 0.000 0.383 118 L N 5.818 127.025 121.223 -0.027 0.000 2.331 118 L HA 0.529 4.868 4.340 -0.002 0.000 0.275 118 L C -1.939 174.916 176.870 -0.024 0.000 1.022 118 L CA -2.351 52.466 54.840 -0.038 0.000 0.812 118 L CB 1.352 43.361 42.059 -0.083 0.000 1.257 118 L HN 0.661 nan 8.230 nan 0.000 0.435 119 P HA 0.074 nan 4.420 nan 0.000 0.269 119 P C 0.093 177.399 177.300 0.010 0.000 1.215 119 P CA -0.203 62.905 63.100 0.013 0.000 0.780 119 P CB 0.855 32.580 31.700 0.043 0.000 0.898 120 A N 1.828 124.658 122.820 0.016 0.000 2.019 120 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 120 A C 2.198 179.808 177.584 0.044 0.000 1.164 120 A CA 1.857 53.903 52.037 0.016 0.000 0.644 120 A CB -1.556 17.454 19.000 0.016 0.000 0.805 120 A HN 0.635 nan 8.150 nan 0.000 0.449 121 S N -0.020 115.726 115.700 0.076 0.000 2.380 121 S HA -0.205 4.263 4.470 -0.002 0.000 0.229 121 S C 1.760 176.495 174.600 0.225 0.000 1.043 121 S CA 1.813 60.101 58.200 0.146 0.000 1.038 121 S CB -1.091 62.201 63.200 0.154 0.000 0.872 121 S HN 0.307 nan 8.310 nan 0.000 0.456 122 V N 1.694 121.667 119.914 0.099 0.000 2.237 122 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 122 V C 3.062 179.132 176.094 -0.039 0.000 1.046 122 V CA 2.161 64.357 62.300 -0.174 0.000 1.007 122 V CB -1.357 30.241 31.823 -0.376 0.000 0.638 122 V HN 0.743 nan 8.190 nan 0.000 0.445 123 S N -0.043 115.638 115.700 -0.032 0.000 2.368 123 S HA -0.248 4.220 4.470 -0.002 0.000 0.225 123 S C 2.039 176.673 174.600 0.057 0.000 1.030 123 S CA 1.862 60.054 58.200 -0.013 0.000 0.999 123 S CB -0.671 62.505 63.200 -0.041 0.000 0.844 123 S HN 0.659 nan 8.310 nan 0.000 0.459 124 N N -0.150 118.604 118.700 0.090 0.000 2.223 124 N HA -0.201 4.538 4.740 -0.002 0.000 0.185 124 N C 1.761 177.381 175.510 0.182 0.000 1.016 124 N CA 1.551 54.667 53.050 0.111 0.000 0.863 124 N CB -0.346 38.198 38.487 0.095 0.000 0.983 124 N HN 0.646 nan 8.380 nan 0.000 0.429 125 H N 0.720 119.888 119.070 0.164 0.000 2.343 125 H HA 0.153 4.708 4.556 -0.002 0.000 0.303 125 H C 2.215 177.692 175.328 0.249 0.000 1.068 125 H CA 1.330 57.523 56.048 0.242 0.000 1.359 125 H CB -0.216 29.827 29.762 0.468 0.000 1.402 125 H HN 0.131 nan 8.280 nan 0.000 0.515 126 I N -0.485 120.246 120.570 0.269 0.000 2.252 126 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 126 I C 2.323 178.507 176.117 0.112 0.000 1.102 126 I CA 1.295 62.734 61.300 0.232 0.000 1.385 126 I CB -0.274 37.813 38.000 0.145 0.000 1.064 126 I HN 0.223 nan 8.210 nan 0.000 0.414 127 S N 0.456 116.194 115.700 0.063 0.000 2.368 127 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 127 S C 2.053 176.656 174.600 0.005 0.000 1.030 127 S CA 1.246 59.457 58.200 0.018 0.000 0.999 127 S CB -0.245 62.963 63.200 0.013 0.000 0.844 127 S HN 0.377 nan 8.310 nan 0.000 0.459 128 R N 0.442 120.948 120.500 0.009 0.000 2.092 128 R HA 0.107 4.446 4.340 -0.002 0.000 0.231 128 R C 2.168 178.435 176.300 -0.056 0.000 1.119 128 R CA 1.061 57.153 56.100 -0.013 0.000 0.970 128 R CB -0.387 29.915 30.300 0.003 0.000 0.864 128 R HN 0.380 nan 8.270 nan 0.000 0.440 129 I N 0.714 121.215 120.570 -0.114 0.000 2.202 129 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 129 I C 2.153 178.185 176.117 -0.143 0.000 1.091 129 I CA 1.329 62.500 61.300 -0.216 0.000 1.368 129 I CB -0.157 37.575 38.000 -0.446 0.000 1.058 129 I HN 0.141 nan 8.210 nan 0.000 0.410 130 L N -0.314 120.863 121.223 -0.076 0.000 2.056 130 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 130 L C 2.655 179.539 176.870 0.023 0.000 1.078 130 L CA 1.155 55.968 54.840 -0.044 0.000 0.749 130 L CB -0.478 41.531 42.059 -0.084 0.000 0.901 130 L HN 0.176 nan 8.230 nan 0.000 0.433 131 S N -0.433 115.266 115.700 -0.001 0.000 2.382 131 S HA -0.171 4.298 4.470 -0.002 0.000 0.228 131 S C 1.477 176.087 174.600 0.016 0.000 1.027 131 S CA 1.265 59.469 58.200 0.007 0.000 0.991 131 S CB -0.228 62.970 63.200 -0.004 0.000 0.823 131 S HN 0.429 nan 8.310 nan 0.000 0.469 132 D N 0.079 120.488 120.400 0.015 0.000 2.123 132 D HA -0.032 4.607 4.640 -0.002 0.000 0.200 132 D C 1.623 177.947 176.300 0.041 0.000 0.976 132 D CA 0.730 54.737 54.000 0.010 0.000 0.831 132 D CB -0.402 40.395 40.800 -0.006 0.000 0.974 132 D HN 0.449 nan 8.370 nan 0.000 0.469 133 Y N 1.676 121.946 120.300 -0.050 0.000 2.081 133 Y HA -0.218 4.331 4.550 -0.002 0.000 0.280 133 Y C 2.137 178.050 175.900 0.022 0.000 1.163 133 Y CA 1.555 59.645 58.100 -0.017 0.000 1.135 133 Y CB -0.455 38.000 38.460 -0.008 0.000 0.970 133 Y HN -0.096 nan 8.280 nan 0.000 0.498 134 L N -0.969 120.256 121.223 0.004 0.000 2.056 134 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 134 L C 2.561 179.367 176.870 -0.106 0.000 1.078 134 L CA 1.385 56.184 54.840 -0.068 0.000 0.749 134 L CB -0.778 41.316 42.059 0.060 0.000 0.901 134 L HN 0.125 nan 8.230 nan 0.000 0.433 135 S N -0.137 115.528 115.700 -0.059 0.000 2.353 135 S HA -0.207 4.261 4.470 -0.002 0.000 0.222 135 S C 1.585 176.143 174.600 -0.069 0.000 1.035 135 S CA 1.621 59.794 58.200 -0.045 0.000 1.025 135 S CB -0.335 62.848 63.200 -0.028 0.000 0.902 135 S HN 0.433 nan 8.310 nan 0.000 0.440 136 D N 0.863 121.200 120.400 -0.105 0.000 2.144 136 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 136 D C 1.879 178.087 176.300 -0.153 0.000 0.984 136 D CA 0.984 54.917 54.000 -0.111 0.000 0.834 136 D CB -0.232 40.503 40.800 -0.108 0.000 0.955 136 D HN 0.380 nan 8.370 nan 0.000 0.465 137 K N 0.896 121.121 120.400 -0.292 0.000 2.057 137 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 137 K C 1.867 178.400 176.600 -0.111 0.000 1.049 137 K CA 1.135 57.256 56.287 -0.276 0.000 0.931 137 K CB 0.176 32.418 32.500 -0.431 0.000 0.714 137 K HN -0.038 nan 8.250 nan 0.000 0.440 138 K N 0.361 120.723 120.400 -0.064 0.000 2.057 138 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 138 K C 2.114 178.814 176.600 0.167 0.000 1.050 138 K CA 1.563 57.872 56.287 0.036 0.000 0.935 138 K CB -0.149 32.390 32.500 0.065 0.000 0.715 138 K HN 0.153 nan 8.250 nan 0.000 0.439 139 I N 1.226 121.867 120.570 0.119 0.000 2.163 139 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 139 I C 2.356 178.589 176.117 0.192 0.000 1.085 139 I CA 1.306 62.691 61.300 0.142 0.000 1.347 139 I CB -0.381 37.620 38.000 0.002 0.000 1.044 139 I HN 0.145 nan 8.210 nan 0.000 0.408 140 A N 0.351 123.214 122.820 0.071 0.000 2.178 140 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 140 A C 2.338 179.951 177.584 0.048 0.000 1.157 140 A CA 1.691 53.756 52.037 0.046 0.000 0.689 140 A CB -0.676 18.316 19.000 -0.012 0.000 0.787 140 A HN 0.559 nan 8.150 nan 0.000 0.465 141 S N -1.806 113.916 115.700 0.037 0.000 2.527 141 S HA 0.117 4.586 4.470 -0.002 0.000 0.222 141 S C 0.585 175.097 174.600 -0.146 0.000 0.985 141 S CA -0.309 57.843 58.200 -0.080 0.000 0.921 141 S CB -0.518 62.581 63.200 -0.167 0.000 0.772 141 S HN 0.463 nan 8.310 nan 0.000 0.529 142 Y N 2.139 122.423 120.300 -0.026 0.000 2.289 142 Y HA 0.374 4.924 4.550 -0.001 0.000 0.332 142 Y C 0.715 176.604 175.900 -0.018 0.000 1.324 142 Y CA -0.817 57.271 58.100 -0.020 0.000 1.478 142 Y CB 0.336 38.783 38.460 -0.021 0.000 1.378 142 Y HN 0.101 nan 8.280 nan 0.000 0.558 143 N N 2.219 121.010 118.700 0.151 0.000 2.918 143 N HA 0.286 5.025 4.740 -0.002 0.000 0.247 143 N C -1.380 174.170 175.510 0.066 0.000 1.117 143 N CA 0.192 53.284 53.050 0.071 0.000 1.005 143 N CB -0.217 38.298 38.487 0.047 0.000 1.297 143 N HN 0.430 nan 8.380 nan 0.000 0.513 144 I N 2.157 122.762 120.570 0.058 0.000 2.478 144 I HA 0.310 4.479 4.170 -0.002 0.000 0.287 144 I C -2.207 173.924 176.117 0.023 0.000 1.042 144 I CA -2.043 59.279 61.300 0.038 0.000 1.067 144 I CB 2.875 40.896 38.000 0.035 0.000 1.233 144 I HN 0.031 nan 8.210 nan 0.000 0.431 145 P HA 0.176 nan 4.420 nan 0.000 0.275 145 P C -0.584 176.720 177.300 0.007 0.000 1.227 145 P CA 0.189 63.295 63.100 0.009 0.000 0.781 145 P CB 0.691 32.395 31.700 0.006 0.000 0.906 146 D N 0.081 120.485 120.400 0.006 0.000 3.012 146 D HA -0.192 4.447 4.640 -0.002 0.000 0.222 146 D C 0.892 177.194 176.300 0.003 0.000 1.167 146 D CA 0.453 54.455 54.000 0.003 0.000 0.854 146 D CB -1.494 39.307 40.800 0.002 0.000 1.107 146 D HN 0.301 nan 8.370 nan 0.000 0.421 147 I N 0.550 121.124 120.570 0.007 0.000 2.286 147 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 147 I C 2.006 178.124 176.117 0.001 0.000 1.115 147 I CA 1.760 63.064 61.300 0.006 0.000 1.392 147 I CB -0.014 37.998 38.000 0.018 0.000 1.065 147 I HN 0.088 nan 8.210 nan 0.000 0.418 148 K N -0.302 120.099 120.400 0.002 0.000 2.063 148 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 148 K C 2.057 178.656 176.600 -0.001 0.000 1.048 148 K CA 1.638 57.924 56.287 -0.001 0.000 0.928 148 K CB -0.206 32.295 32.500 0.001 0.000 0.713 148 K HN 0.347 nan 8.250 nan 0.000 0.442 149 Q N 0.740 120.539 119.800 -0.000 0.000 2.079 149 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 149 Q C 2.023 178.022 176.000 -0.003 0.000 0.974 149 Q CA 1.256 57.059 55.803 -0.001 0.000 0.840 149 Q CB -0.247 28.491 28.738 -0.000 0.000 0.898 149 Q HN 0.314 nan 8.270 nan 0.000 0.430 150 I N -0.108 120.459 120.570 -0.004 0.000 2.208 150 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 150 I C 1.963 178.074 176.117 -0.010 0.000 1.097 150 I CA 1.010 62.306 61.300 -0.007 0.000 1.363 150 I CB -0.296 37.699 38.000 -0.009 0.000 1.051 150 I HN 0.165 nan 8.210 nan 0.000 0.413 151 L N 0.430 121.647 121.223 -0.010 0.000 2.012 151 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 151 L C 2.852 179.716 176.870 -0.009 0.000 1.073 151 L CA 1.492 56.324 54.840 -0.013 0.000 0.748 151 L CB -0.726 41.324 42.059 -0.015 0.000 0.891 151 L HN 0.259 nan 8.230 nan 0.000 0.431 152 A N -0.344 122.473 122.820 -0.005 0.000 1.933 152 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 152 A C 1.949 179.530 177.584 -0.005 0.000 1.175 152 A CA 2.119 54.154 52.037 -0.003 0.000 0.628 152 A CB -0.635 18.365 19.000 -0.000 0.000 0.814 152 A HN 0.439 nan 8.150 nan 0.000 0.444 153 D N -0.718 119.679 120.400 -0.005 0.000 2.312 153 D HA -0.017 4.622 4.640 -0.002 0.000 0.211 153 D C 1.574 177.869 176.300 -0.007 0.000 0.964 153 D CA 1.205 55.202 54.000 -0.005 0.000 0.877 153 D CB 0.038 40.836 40.800 -0.005 0.000 0.924 153 D HN 0.336 nan 8.370 nan 0.000 0.515 154 S N -0.416 115.278 115.700 -0.010 0.000 2.575 154 S HA 0.086 4.555 4.470 -0.002 0.000 0.215 154 S C 0.395 174.988 174.600 -0.012 0.000 0.966 154 S CA -0.206 57.986 58.200 -0.012 0.000 0.911 154 S CB 0.259 63.450 63.200 -0.015 0.000 0.780 154 S HN 0.076 nan 8.310 nan 0.000 0.514 155 K N 2.145 122.538 120.400 -0.010 0.000 2.298 155 K HA 0.295 4.614 4.320 -0.002 0.000 0.280 155 K C -0.327 176.267 176.600 -0.010 0.000 1.032 155 K CA -0.079 56.202 56.287 -0.010 0.000 0.958 155 K CB 0.542 33.036 32.500 -0.009 0.000 0.978 155 K HN 0.103 nan 8.250 nan 0.000 0.472 156 I N 2.663 123.226 120.570 -0.012 0.000 2.377 156 I HA 0.182 4.351 4.170 -0.002 0.000 0.293 156 I C 0.250 176.359 176.117 -0.013 0.000 0.987 156 I CA -0.384 60.908 61.300 -0.013 0.000 1.185 156 I CB 1.479 39.470 38.000 -0.015 0.000 1.341 156 I HN 0.369 nan 8.210 nan 0.000 0.455 157 E N 6.952 127.144 120.200 -0.014 0.000 2.346 157 E HA 0.339 4.688 4.350 -0.002 0.000 0.239 157 E C -0.963 175.622 176.600 -0.024 0.000 0.943 157 E CA -0.461 55.930 56.400 -0.014 0.000 0.751 157 E CB 2.475 32.170 29.700 -0.007 0.000 1.241 157 E HN 0.460 nan 8.360 nan 0.000 0.423 158 L N 1.793 122.995 121.223 -0.035 0.000 2.272 158 L HA 0.305 4.643 4.340 -0.002 0.000 0.289 158 L C -0.336 176.489 176.870 -0.074 0.000 1.032 158 L CA -0.217 54.586 54.840 -0.063 0.000 0.810 158 L CB 1.095 43.115 42.059 -0.065 0.000 1.205 158 L HN 0.178 nan 8.230 nan 0.000 0.422 159 S N 3.446 119.087 115.700 -0.099 0.000 2.448 159 S HA 0.354 4.823 4.470 -0.002 0.000 0.320 159 S C -0.330 174.147 174.600 -0.205 0.000 1.071 159 S CA -0.527 57.612 58.200 -0.101 0.000 1.113 159 S CB 1.395 64.566 63.200 -0.049 0.000 0.972 159 S HN 0.353 nan 8.310 nan 0.000 0.465 160 V N 5.092 124.898 119.914 -0.179 0.000 2.470 160 V HA 0.087 4.205 4.120 -0.002 0.000 0.276 160 V C 0.358 176.321 176.094 -0.219 0.000 1.040 160 V CA -0.256 61.905 62.300 -0.231 0.000 1.008 160 V CB -0.281 31.455 31.823 -0.145 0.000 0.990 160 V HN 0.822 nan 8.190 nan 0.000 0.477 161 H N 2.736 121.690 119.070 -0.193 0.000 2.886 161 H HA 0.255 4.809 4.556 -0.002 0.000 0.329 161 H C 0.200 175.144 175.328 -0.640 0.000 1.044 161 H CA -0.031 55.774 56.048 -0.404 0.000 1.456 161 H CB 0.519 30.078 29.762 -0.339 0.000 1.464 161 H HN 0.622 nan 8.280 nan 0.000 0.573 162 T N 3.952 118.148 114.554 -0.597 0.000 2.812 162 T HA 0.295 4.644 4.350 -0.002 0.000 0.282 162 T C -1.061 173.270 174.700 -0.616 0.000 0.990 162 T CA -0.700 61.103 62.100 -0.495 0.000 0.960 162 T CB 0.486 69.202 68.868 -0.254 0.000 0.948 162 T HN 0.329 nan 8.240 nan 0.000 0.438 163 Y N 1.227 121.447 120.300 -0.133 0.000 2.485 163 Y HA 0.541 5.090 4.550 -0.002 0.000 0.345 163 Y C 0.335 176.099 175.900 -0.228 0.000 0.998 163 Y CA -1.342 56.665 58.100 -0.154 0.000 1.059 163 Y CB 1.561 39.928 38.460 -0.155 0.000 1.234 163 Y HN 0.399 nan 8.280 nan 0.000 0.461 164 K N 2.864 123.276 120.400 0.020 0.000 2.201 164 K HA 0.205 4.524 4.320 -0.002 0.000 0.278 164 K C -0.895 175.726 176.600 0.036 0.000 1.027 164 K CA -0.539 55.730 56.287 -0.029 0.000 0.909 164 K CB 0.628 33.144 32.500 0.027 0.000 1.062 164 K HN 0.635 nan 8.250 nan 0.000 0.465 165 W N 3.101 124.436 121.300 0.059 0.000 2.264 165 W HA -0.046 4.613 4.660 -0.002 0.000 0.331 165 W C 0.874 177.404 176.519 0.019 0.000 1.364 165 W CA -0.203 57.161 57.345 0.032 0.000 1.253 165 W CB 0.346 29.820 29.460 0.024 0.000 1.215 165 W HN 0.634 nan 8.180 nan 0.000 0.561 166 S N 2.134 117.981 115.700 0.246 0.000 2.579 166 S HA 0.272 4.741 4.470 -0.002 0.000 0.275 166 S C -0.211 174.454 174.600 0.109 0.000 1.345 166 S CA -0.121 58.160 58.200 0.135 0.000 1.031 166 S CB 2.170 65.421 63.200 0.085 0.000 0.892 166 S HN 0.554 nan 8.310 nan 0.000 0.529 175 S N 1.236 116.939 115.700 0.005 0.000 2.380 175 S HA -0.012 4.457 4.470 -0.002 0.000 0.229 175 S C 2.006 176.609 174.600 0.004 0.000 1.043 175 S CA 1.908 60.111 58.200 0.004 0.000 1.038 175 S CB -0.748 62.454 63.200 0.004 0.000 0.872 175 S HN 0.855 nan 8.310 nan 0.000 0.456 176 G N 0.794 109.596 108.800 0.004 0.000 3.141 176 G HA2 0.125 4.084 3.960 -0.002 0.000 0.218 176 G HA3 0.125 4.084 3.960 -0.002 0.000 0.218 176 G C -0.055 174.847 174.900 0.004 0.000 1.170 176 G CA -0.152 44.950 45.100 0.004 0.000 0.769 176 G HN 0.252 nan 8.290 nan 0.000 0.546 177 E N 1.007 121.209 120.200 0.004 0.000 2.149 177 E HA 0.284 4.633 4.350 -0.002 0.000 0.255 177 E C -0.040 176.563 176.600 0.004 0.000 0.888 177 E CA -0.478 55.925 56.400 0.004 0.000 0.742 177 E CB 1.817 31.521 29.700 0.005 0.000 1.164 177 E HN 0.139 nan 8.360 nan 0.000 0.422 178 L N 1.762 122.987 121.223 0.003 0.000 2.543 178 L HA -0.025 4.314 4.340 -0.002 0.000 0.285 178 L C 1.034 177.906 176.870 0.002 0.000 1.236 178 L CA 0.216 55.057 54.840 0.002 0.000 0.871 178 L CB 0.188 42.248 42.059 0.002 0.000 1.121 178 L HN 0.490 nan 8.230 nan 0.000 0.501 179 A N 2.829 125.650 122.820 0.002 0.000 2.310 179 A HA 0.340 4.659 4.320 -0.002 0.000 0.260 179 A C 0.490 178.075 177.584 0.002 0.000 1.112 179 A CA -0.074 51.964 52.037 0.002 0.000 0.804 179 A CB 0.241 19.241 19.000 0.001 0.000 1.081 179 A HN 0.811 nan 8.150 nan 0.000 0.499 180 S N -0.315 115.386 115.700 0.001 0.000 2.558 180 S HA 0.272 4.741 4.470 -0.002 0.000 0.288 180 S C 1.124 175.725 174.600 0.001 0.000 1.318 180 S CA -0.059 58.142 58.200 0.001 0.000 1.056 180 S CB 0.749 63.950 63.200 0.001 0.000 0.853 180 S HN 1.452 nan 8.310 nan 0.000 0.505 181 G N 1.521 110.322 108.800 0.001 0.000 2.650 181 G HA2 0.062 4.020 3.960 -0.002 0.000 0.214 181 G HA3 0.062 4.020 3.960 -0.002 0.000 0.214 181 G C 0.984 175.884 174.900 0.000 0.000 1.136 181 G CA 0.215 45.315 45.100 0.000 0.000 0.789 181 G HN 0.759 nan 8.290 nan 0.000 0.536 182 I N 0.581 121.151 120.570 -0.000 0.000 2.703 182 I HA 0.047 4.216 4.170 -0.002 0.000 0.259 182 I C 1.485 177.602 176.117 -0.001 0.000 1.151 182 I CA 0.008 61.308 61.300 -0.000 0.000 1.470 182 I CB 0.117 38.117 38.000 -0.000 0.000 1.112 182 I HN -0.029 nan 8.210 nan 0.000 0.437 183 S N 0.000 115.700 115.700 -0.000 0.000 2.498 183 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 183 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 183 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517