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 2baz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIKIKYLDE TQTRINKMEQ GDWIDLRAAE DVAIKKDEFK LVPLGVAMEL DATA SEQUENCE PEGYEAHVVP RSSTYKNFGV IQTNSMGVID ESYKGDNDFW FFPAYALRDT DATA SEQUENCE KIKKGDRICQ FRIMKKMPAV DLIEVDRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.207 0.000 1.302 2 Q N 3.753 123.507 119.800 -0.078 0.000 2.267 2 Q HA 0.700 5.040 4.340 -0.000 0.000 0.255 2 Q C -1.607 174.356 176.000 -0.062 0.000 0.923 2 Q CA -0.129 55.639 55.803 -0.059 0.000 0.925 2 Q CB 1.121 29.833 28.738 -0.043 0.000 1.195 2 Q HN 0.702 nan 8.270 nan 0.000 0.417 3 I N 4.296 124.836 120.570 -0.051 0.000 2.439 3 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 3 I C -0.599 175.478 176.117 -0.067 0.000 1.021 3 I CA -0.800 60.470 61.300 -0.051 0.000 1.091 3 I CB 1.894 39.878 38.000 -0.027 0.000 1.242 3 I HN 0.505 nan 8.210 nan 0.000 0.439 4 K N 6.575 126.928 120.400 -0.079 0.000 2.297 4 K HA 0.524 4.844 4.320 -0.000 0.000 0.286 4 K C -0.717 175.782 176.600 -0.168 0.000 1.053 4 K CA -0.191 56.037 56.287 -0.099 0.000 0.940 4 K CB 1.813 34.262 32.500 -0.086 0.000 1.019 4 K HN 0.500 nan 8.250 nan 0.000 0.475 5 I N 2.300 122.746 120.570 -0.206 0.000 2.545 5 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 5 I C -1.158 174.707 176.117 -0.420 0.000 1.040 5 I CA -0.717 60.359 61.300 -0.374 0.000 1.068 5 I CB 1.303 39.029 38.000 -0.457 0.000 1.251 5 I HN 0.487 nan 8.210 nan 0.000 0.424 6 K N 6.266 126.375 120.400 -0.485 0.000 2.221 6 K HA 0.438 4.758 4.320 -0.000 0.000 0.258 6 K C -1.949 174.414 176.600 -0.395 0.000 0.944 6 K CA -0.494 55.591 56.287 -0.336 0.000 0.823 6 K CB 1.325 33.678 32.500 -0.245 0.000 1.113 6 K HN 0.524 nan 8.250 nan 0.000 0.431 7 Y N 2.858 123.183 120.300 0.042 0.000 2.420 7 Y HA 0.148 4.698 4.550 -0.000 0.000 0.334 7 Y C 1.057 177.052 175.900 0.160 0.000 1.094 7 Y CA -0.757 57.396 58.100 0.089 0.000 1.126 7 Y CB 1.463 39.930 38.460 0.013 0.000 1.217 7 Y HN 0.580 nan 8.280 nan 0.000 0.462 8 L N 1.566 122.945 121.223 0.261 0.000 2.079 8 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 8 L C 0.001 176.875 176.870 0.007 0.000 1.081 8 L CA 2.118 56.935 54.840 -0.038 0.000 0.752 8 L CB -0.560 41.327 42.059 -0.287 0.000 0.896 8 L HN 0.958 nan 8.230 nan 0.000 0.433 9 D N -5.101 115.329 120.400 0.051 0.000 2.792 9 D HA 0.129 4.769 4.640 -0.000 0.000 0.335 9 D C 0.294 176.600 176.300 0.011 0.000 1.353 9 D CA -0.059 53.954 54.000 0.022 0.000 0.839 9 D CB 0.100 40.890 40.800 -0.018 0.000 1.396 9 D HN -0.084 nan 8.370 nan 0.000 0.479 10 E N -0.991 119.199 120.200 -0.016 0.000 2.347 10 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 10 E C 1.620 178.176 176.600 -0.073 0.000 1.008 10 E CA 1.530 57.901 56.400 -0.049 0.000 0.852 10 E CB -0.848 28.829 29.700 -0.038 0.000 0.783 10 E HN 0.593 nan 8.360 nan 0.000 0.505 11 T N -2.126 112.394 114.554 -0.056 0.000 3.043 11 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 11 T C 0.877 175.533 174.700 -0.074 0.000 1.094 11 T CA -0.120 61.944 62.100 -0.060 0.000 1.127 11 T CB -0.119 68.722 68.868 -0.044 0.000 0.905 11 T HN -0.098 nan 8.240 nan 0.000 0.490 12 Q N 2.649 122.404 119.800 -0.075 0.000 2.330 12 Q HA 0.194 4.534 4.340 -0.000 0.000 0.279 12 Q C -0.149 175.753 176.000 -0.164 0.000 1.024 12 Q CA 0.414 56.175 55.803 -0.070 0.000 0.900 12 Q CB 0.425 29.179 28.738 0.027 0.000 1.221 12 Q HN 0.310 nan 8.270 nan 0.000 0.396 13 T N 3.825 118.313 114.554 -0.111 0.000 2.834 13 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 13 T C 0.440 175.018 174.700 -0.204 0.000 0.966 13 T CA -0.408 61.613 62.100 -0.131 0.000 1.141 13 T CB 0.272 69.108 68.868 -0.053 0.000 0.905 13 T HN 0.206 nan 8.240 nan 0.000 0.535 14 R N 2.461 122.772 120.500 -0.316 0.000 2.594 14 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 14 R C 1.246 177.524 176.300 -0.036 0.000 1.074 14 R CA -0.494 55.389 56.100 -0.361 0.000 1.105 14 R CB 0.015 30.112 30.300 -0.337 0.000 1.008 14 R HN 0.763 nan 8.270 nan 0.000 0.472 15 I N -0.760 119.892 120.570 0.137 0.000 3.856 15 I HA 0.297 4.467 4.170 -0.000 0.000 0.330 15 I C -0.441 175.738 176.117 0.103 0.000 1.546 15 I CA -0.756 60.617 61.300 0.121 0.000 1.132 15 I CB 0.049 38.146 38.000 0.161 0.000 1.157 15 I HN 0.308 nan 8.210 nan 0.000 0.440 16 N N 3.683 122.437 118.700 0.091 0.000 2.422 16 N HA 0.337 5.077 4.740 -0.000 0.000 0.264 16 N C -0.703 174.826 175.510 0.031 0.000 1.063 16 N CA -0.220 52.867 53.050 0.061 0.000 0.959 16 N CB 1.479 40.003 38.487 0.062 0.000 1.087 16 N HN 0.665 nan 8.380 nan 0.000 0.483 17 K N -0.284 120.129 120.400 0.022 0.000 2.556 17 K HA 0.421 4.741 4.320 -0.000 0.000 0.289 17 K C -0.876 175.727 176.600 0.005 0.000 1.040 17 K CA -1.087 55.207 56.287 0.011 0.000 0.894 17 K CB 0.627 33.135 32.500 0.013 0.000 1.547 17 K HN 0.209 nan 8.250 nan 0.000 0.417 18 M N 2.700 122.301 119.600 0.001 0.000 2.364 18 M HA 0.136 4.616 4.480 -0.000 0.000 0.342 18 M C -0.886 175.411 176.300 -0.006 0.000 1.601 18 M CA 0.673 55.971 55.300 -0.003 0.000 1.156 18 M CB -0.183 32.416 32.600 -0.002 0.000 1.912 18 M HN 0.480 nan 8.290 nan 0.000 0.460 19 E N 3.998 124.189 120.200 -0.014 0.000 2.250 19 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 19 E C -0.495 176.091 176.600 -0.023 0.000 1.018 19 E CA -0.147 56.239 56.400 -0.024 0.000 0.873 19 E CB 1.265 30.940 29.700 -0.042 0.000 1.134 19 E HN 0.725 nan 8.360 nan 0.000 0.403 20 Q N -0.289 119.498 119.800 -0.022 0.000 1.983 20 Q HA 0.261 4.601 4.340 -0.000 0.000 0.204 20 Q C 0.413 176.404 176.000 -0.015 0.000 0.789 20 Q CA 0.370 56.163 55.803 -0.015 0.000 1.007 20 Q CB 1.359 30.094 28.738 -0.004 0.000 1.229 20 Q HN 0.839 nan 8.270 nan 0.000 0.431 21 G N 0.584 109.365 108.800 -0.032 0.000 2.284 21 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 21 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 21 G C -0.197 174.696 174.900 -0.012 0.000 0.998 21 G CA -0.416 44.664 45.100 -0.033 0.000 0.651 21 G HN 0.241 nan 8.290 nan 0.000 0.489 22 D N 0.306 120.717 120.400 0.019 0.000 2.382 22 D HA 0.388 5.028 4.640 -0.000 0.000 0.240 22 D C 0.709 177.061 176.300 0.087 0.000 1.146 22 D CA -0.108 53.952 54.000 0.099 0.000 0.897 22 D CB 0.388 41.237 40.800 0.081 0.000 1.197 22 D HN 0.231 nan 8.370 nan 0.000 0.432 23 W N 0.621 121.872 121.300 -0.082 0.000 2.123 23 W HA 0.181 4.841 4.660 -0.000 0.000 0.351 23 W C 0.576 176.994 176.519 -0.168 0.000 1.292 23 W CA -0.010 57.255 57.345 -0.134 0.000 1.263 23 W CB 0.063 29.497 29.460 -0.044 0.000 1.165 23 W HN 0.106 nan 8.180 nan 0.000 0.590 24 I N 2.922 123.417 120.570 -0.125 0.000 2.378 24 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 24 I C -0.362 175.847 176.117 0.153 0.000 0.992 24 I CA -1.056 60.189 61.300 -0.093 0.000 1.154 24 I CB 1.077 38.878 38.000 -0.331 0.000 1.315 24 I HN 0.114 nan 8.210 nan 0.000 0.448 25 D N 6.982 127.482 120.400 0.166 0.000 2.389 25 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 25 D C -0.230 176.197 176.300 0.212 0.000 1.128 25 D CA 0.231 54.344 54.000 0.189 0.000 0.884 25 D CB 1.159 42.030 40.800 0.118 0.000 1.194 25 D HN 0.247 nan 8.370 nan 0.000 0.441 26 L N 2.157 123.507 121.223 0.211 0.000 2.322 26 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 26 L C 0.440 177.349 176.870 0.066 0.000 1.012 26 L CA -0.931 54.005 54.840 0.159 0.000 0.815 26 L CB 1.522 43.706 42.059 0.208 0.000 1.295 26 L HN 0.135 nan 8.230 nan 0.000 0.438 27 R N 0.425 120.944 120.500 0.031 0.000 2.795 27 R HA 0.655 4.995 4.340 -0.000 0.000 0.275 27 R C -0.867 175.404 176.300 -0.048 0.000 0.981 27 R CA -0.909 55.177 56.100 -0.023 0.000 0.917 27 R CB 1.850 32.143 30.300 -0.010 0.000 1.202 27 R HN 0.684 nan 8.270 nan 0.000 0.469 28 A N 1.142 123.903 122.820 -0.099 0.000 2.548 28 A HA 0.295 4.615 4.320 -0.000 0.000 0.247 28 A C 1.068 178.611 177.584 -0.069 0.000 1.067 28 A CA 0.491 52.468 52.037 -0.099 0.000 0.757 28 A CB 0.116 19.025 19.000 -0.151 0.000 0.996 28 A HN 0.927 nan 8.150 nan 0.000 0.504 29 A N 2.186 124.967 122.820 -0.065 0.000 2.206 29 A HA 0.314 4.634 4.320 -0.000 0.000 0.211 29 A C 0.736 178.285 177.584 -0.058 0.000 1.158 29 A CA 1.192 53.190 52.037 -0.065 0.000 0.761 29 A CB -0.343 18.598 19.000 -0.100 0.000 0.801 29 A HN 1.028 nan 8.150 nan 0.000 0.473 30 E N -1.378 118.790 120.200 -0.053 0.000 2.422 30 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 30 E C -2.079 174.494 176.600 -0.045 0.000 1.091 30 E CA -1.014 55.361 56.400 -0.043 0.000 0.849 30 E CB -0.035 29.645 29.700 -0.034 0.000 1.353 30 E HN -0.076 nan 8.360 nan 0.000 0.449 31 D N 0.351 120.730 120.400 -0.035 0.000 2.443 31 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 31 D C -0.749 175.531 176.300 -0.033 0.000 1.136 31 D CA 0.301 54.281 54.000 -0.034 0.000 0.879 31 D CB 1.355 42.143 40.800 -0.020 0.000 1.195 31 D HN 0.281 nan 8.370 nan 0.000 0.443 32 V N 1.427 121.315 119.914 -0.043 0.000 2.569 32 V HA 0.603 4.723 4.120 -0.000 0.000 0.301 32 V C -0.247 175.827 176.094 -0.032 0.000 1.044 32 V CA -1.013 61.265 62.300 -0.038 0.000 0.874 32 V CB 1.771 33.563 31.823 -0.050 0.000 1.002 32 V HN 0.644 nan 8.190 nan 0.000 0.424 33 A N 6.584 129.392 122.820 -0.021 0.000 2.288 33 A HA 0.933 5.253 4.320 -0.000 0.000 0.320 33 A C -0.690 176.881 177.584 -0.022 0.000 1.217 33 A CA -0.407 51.622 52.037 -0.014 0.000 0.840 33 A CB 0.483 19.479 19.000 -0.007 0.000 1.179 33 A HN 0.787 nan 8.150 nan 0.000 0.504 34 I N 2.307 122.862 120.570 -0.025 0.000 2.466 34 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 34 I C 0.013 176.105 176.117 -0.040 0.000 1.026 34 I CA -0.613 60.662 61.300 -0.042 0.000 1.078 34 I CB 2.175 40.138 38.000 -0.063 0.000 1.249 34 I HN 0.611 nan 8.210 nan 0.000 0.429 35 K N 4.002 124.377 120.400 -0.043 0.000 2.126 35 K HA 0.265 4.585 4.320 -0.000 0.000 0.257 35 K C 0.045 176.605 176.600 -0.068 0.000 1.007 35 K CA -0.778 55.486 56.287 -0.038 0.000 0.928 35 K CB 0.941 33.428 32.500 -0.022 0.000 1.013 35 K HN 0.458 nan 8.250 nan 0.000 0.473 36 K N 1.857 122.229 120.400 -0.047 0.000 2.524 36 K HA -0.169 4.151 4.320 -0.000 0.000 0.279 36 K C -0.627 175.921 176.600 -0.087 0.000 0.993 36 K CA 0.647 56.902 56.287 -0.053 0.000 1.030 36 K CB 0.163 32.657 32.500 -0.009 0.000 0.891 36 K HN 0.581 nan 8.250 nan 0.000 0.488 37 D N 1.883 122.186 120.400 -0.162 0.000 2.811 37 D HA -0.189 4.451 4.640 -0.000 0.000 0.231 37 D C -0.730 175.422 176.300 -0.246 0.000 1.157 37 D CA 1.258 55.143 54.000 -0.192 0.000 0.716 37 D CB -0.644 40.208 40.800 0.087 0.000 1.077 37 D HN 0.630 nan 8.370 nan 0.000 0.428 38 E N -1.163 118.811 120.200 -0.376 0.000 2.320 38 E HA 0.625 4.975 4.350 -0.000 0.000 0.264 38 E C -0.574 175.951 176.600 -0.125 0.000 0.923 38 E CA -0.911 55.408 56.400 -0.134 0.000 0.796 38 E CB 1.822 31.498 29.700 -0.040 0.000 1.262 38 E HN 0.007 nan 8.360 nan 0.000 0.428 39 F N 1.164 121.093 119.950 -0.035 0.000 2.483 39 F HA 0.544 5.071 4.527 0.000 0.000 0.329 39 F C -0.874 174.946 175.800 0.034 0.000 1.064 39 F CA -0.405 57.625 58.000 0.049 0.000 0.986 39 F CB 1.095 40.182 39.000 0.146 0.000 1.218 39 F HN 0.035 nan 8.300 nan 0.000 0.484 40 K N 5.683 125.452 120.400 -1.051 0.000 2.575 40 K HA 0.281 4.601 4.320 -0.000 0.000 0.255 40 K C -1.676 174.451 176.600 -0.789 0.000 0.953 40 K CA -0.478 55.409 56.287 -0.668 0.000 0.840 40 K CB 2.037 34.378 32.500 -0.264 0.000 1.303 40 K HN 0.676 nan 8.250 nan 0.000 0.438 41 L N 3.399 124.379 121.223 -0.406 0.000 2.342 41 L HA 0.229 4.569 4.340 -0.000 0.000 0.285 41 L C 0.052 177.008 176.870 0.144 0.000 1.095 41 L CA -0.785 54.001 54.840 -0.090 0.000 0.843 41 L CB 0.812 42.872 42.059 0.002 0.000 1.201 41 L HN 0.179 nan 8.230 nan 0.000 0.445 42 V N 6.667 126.695 119.914 0.190 0.000 2.405 42 V HA 0.173 4.293 4.120 -0.000 0.000 0.264 42 V C -1.701 174.540 176.094 0.246 0.000 1.048 42 V CA -1.452 60.965 62.300 0.196 0.000 0.966 42 V CB 0.615 32.541 31.823 0.171 0.000 1.015 42 V HN 0.582 nan 8.190 nan 0.000 0.477 43 P HA 0.177 nan 4.420 nan 0.000 0.271 43 P C 0.182 177.390 177.300 -0.154 0.000 1.216 43 P CA -0.052 62.918 63.100 -0.218 0.000 0.776 43 P CB 1.372 32.973 31.700 -0.165 0.000 0.881 44 L N 1.487 122.592 121.223 -0.198 0.000 2.693 44 L HA 0.252 4.592 4.340 -0.000 0.000 0.235 44 L C 1.719 178.555 176.870 -0.057 0.000 1.127 44 L CA 0.428 55.236 54.840 -0.053 0.000 0.914 44 L CB -0.523 41.573 42.059 0.061 0.000 1.193 44 L HN 0.652 nan 8.230 nan 0.000 0.502 45 G N 1.573 110.306 108.800 -0.111 0.000 2.203 45 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 45 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 45 G C 0.182 175.157 174.900 0.126 0.000 1.012 45 G CA 0.563 45.638 45.100 -0.041 0.000 0.749 45 G HN 0.327 nan 8.290 nan 0.000 0.512 46 V N -4.051 115.918 119.914 0.092 0.000 2.962 46 V HA 1.016 5.136 4.120 -0.000 0.000 0.313 46 V C -0.085 175.777 176.094 -0.386 0.000 1.099 46 V CA -0.681 61.506 62.300 -0.187 0.000 0.971 46 V CB 2.057 33.577 31.823 -0.506 0.000 1.028 46 V HN 1.862 nan 8.190 nan 0.000 0.430 47 A N 4.270 126.689 122.820 -0.668 0.000 2.427 47 A HA 0.955 5.275 4.320 -0.000 0.000 0.298 47 A C -0.875 176.352 177.584 -0.594 0.000 1.036 47 A CA -0.626 50.973 52.037 -0.730 0.000 0.701 47 A CB 1.829 20.158 19.000 -1.118 0.000 1.250 47 A HN 0.986 nan 8.150 nan 0.000 0.412 48 M N 1.025 120.381 119.600 -0.407 0.000 2.619 48 M HA 0.446 4.926 4.480 -0.000 0.000 0.297 48 M C -0.492 175.755 176.300 -0.088 0.000 1.229 48 M CA -0.279 54.852 55.300 -0.283 0.000 0.860 48 M CB 2.673 35.064 32.600 -0.350 0.000 1.741 48 M HN 0.787 nan 8.290 nan 0.000 0.462 49 E N 2.774 122.923 120.200 -0.084 0.000 2.121 49 E HA 0.442 4.792 4.350 -0.000 0.000 0.255 49 E C -1.396 175.207 176.600 0.006 0.000 0.906 49 E CA -0.343 56.040 56.400 -0.028 0.000 0.745 49 E CB 0.799 30.468 29.700 -0.052 0.000 1.155 49 E HN 0.583 nan 8.360 nan 0.000 0.424 50 L N 4.504 125.768 121.223 0.069 0.000 2.476 50 L HA 0.276 4.616 4.340 -0.000 0.000 0.264 50 L C -1.882 175.019 176.870 0.050 0.000 1.224 50 L CA -1.857 53.033 54.840 0.083 0.000 0.821 50 L CB -0.110 42.046 42.059 0.162 0.000 1.101 50 L HN 0.458 nan 8.230 nan 0.000 0.488 51 P HA 0.119 nan 4.420 nan 0.000 0.269 51 P C -0.452 176.931 177.300 0.138 0.000 1.215 51 P CA -0.131 62.961 63.100 -0.014 0.000 0.780 51 P CB 0.341 31.883 31.700 -0.264 0.000 0.898 52 E N 1.085 121.359 120.200 0.123 0.000 2.415 52 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 52 E C 1.344 178.074 176.600 0.218 0.000 0.995 52 E CA 0.138 56.619 56.400 0.135 0.000 0.915 52 E CB -1.076 28.674 29.700 0.084 0.000 0.951 52 E HN 0.901 nan 8.360 nan 0.000 0.449 53 G N 0.646 109.529 108.800 0.139 0.000 2.179 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 53 G C 0.066 174.929 174.900 -0.062 0.000 0.977 53 G CA 0.586 45.712 45.100 0.044 0.000 0.641 53 G HN 0.723 nan 8.290 nan 0.000 0.533 54 Y N 0.641 120.948 120.300 0.012 0.000 2.650 54 Y HA 0.674 5.223 4.550 -0.000 0.000 0.331 54 Y C 0.536 176.447 175.900 0.018 0.000 1.082 54 Y CA -0.551 57.552 58.100 0.005 0.000 1.171 54 Y CB 1.425 39.888 38.460 0.004 0.000 1.326 54 Y HN 0.444 nan 8.280 nan 0.000 0.513 55 E N 0.359 120.658 120.200 0.165 0.000 2.433 55 E HA 0.867 5.217 4.350 -0.000 0.000 0.278 55 E C -1.931 174.723 176.600 0.090 0.000 0.976 55 E CA -1.458 55.010 56.400 0.113 0.000 0.793 55 E CB 2.145 31.899 29.700 0.090 0.000 1.311 55 E HN 0.608 nan 8.360 nan 0.000 0.460 56 A N 1.367 124.252 122.820 0.108 0.000 2.355 56 A HA 0.588 4.908 4.320 -0.000 0.000 0.324 56 A C -1.332 176.387 177.584 0.225 0.000 1.117 56 A CA -0.605 51.517 52.037 0.143 0.000 0.785 56 A CB 0.810 19.984 19.000 0.290 0.000 1.254 56 A HN 0.673 nan 8.150 nan 0.000 0.453 57 H N -0.077 119.052 119.070 0.099 0.000 2.495 57 H HA 0.598 5.154 4.556 -0.000 0.000 0.348 57 H C -1.181 174.334 175.328 0.311 0.000 1.113 57 H CA -0.999 55.133 56.048 0.141 0.000 1.195 57 H CB 2.137 32.001 29.762 0.169 0.000 1.521 57 H HN 0.385 nan 8.280 nan 0.000 0.509 58 V N 4.152 124.321 119.914 0.426 0.000 2.531 58 V HA 0.325 4.445 4.120 -0.000 0.000 0.301 58 V C -0.315 176.039 176.094 0.434 0.000 1.034 58 V CA -0.720 61.875 62.300 0.492 0.000 0.865 58 V CB 1.619 33.656 31.823 0.356 0.000 0.995 58 V HN 0.590 nan 8.190 nan 0.000 0.424 59 V N 3.321 123.521 119.914 0.477 0.000 3.130 59 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 59 V C -2.785 173.504 176.094 0.324 0.000 1.158 59 V CA -2.577 59.913 62.300 0.318 0.000 1.029 59 V CB 2.469 34.380 31.823 0.147 0.000 1.057 59 V HN 0.621 nan 8.190 nan 0.000 0.436 60 P HA 0.316 nan 4.420 nan 0.000 0.272 60 P C -0.674 176.700 177.300 0.123 0.000 1.240 60 P CA -0.273 62.994 63.100 0.278 0.000 0.791 60 P CB 0.641 32.557 31.700 0.360 0.000 0.978 61 R N 0.195 120.744 120.500 0.080 0.000 2.637 61 R HA 0.138 4.478 4.340 -0.000 0.000 0.269 61 R C 1.892 178.221 176.300 0.048 0.000 1.089 61 R CA -0.093 56.033 56.100 0.044 0.000 1.177 61 R CB -0.045 30.286 30.300 0.052 0.000 1.091 61 R HN 0.517 nan 8.270 nan 0.000 0.540 62 S N -0.235 115.473 115.700 0.014 0.000 2.419 62 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 62 S C 1.641 176.274 174.600 0.056 0.000 1.016 62 S CA 1.382 59.596 58.200 0.023 0.000 0.974 62 S CB -0.207 62.990 63.200 -0.006 0.000 0.786 62 S HN 0.701 nan 8.310 nan 0.000 0.492 63 S N 0.105 115.836 115.700 0.052 0.000 2.605 63 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 63 S C 1.362 176.004 174.600 0.070 0.000 0.958 63 S CA 0.280 58.508 58.200 0.047 0.000 0.919 63 S CB -0.647 62.561 63.200 0.013 0.000 0.780 63 S HN 0.444 nan 8.310 nan 0.000 0.507 64 T N 1.327 115.960 114.554 0.132 0.000 2.708 64 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 64 T C 1.264 176.094 174.700 0.216 0.000 1.037 64 T CA 1.770 63.999 62.100 0.214 0.000 1.146 64 T CB -0.544 68.435 68.868 0.185 0.000 0.865 64 T HN 0.656 nan 8.240 nan 0.000 0.435 65 Y N 1.809 122.182 120.300 0.121 0.000 2.163 65 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 65 Y C 2.517 178.442 175.900 0.042 0.000 1.136 65 Y CA 1.544 59.709 58.100 0.108 0.000 1.147 65 Y CB -0.137 38.380 38.460 0.094 0.000 0.987 65 Y HN 0.001 nan 8.280 nan 0.000 0.509 66 K N 0.308 120.724 120.400 0.026 0.000 2.044 66 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 66 K C 1.656 178.105 176.600 -0.252 0.000 1.049 66 K CA 2.286 58.526 56.287 -0.077 0.000 0.927 66 K CB -0.338 32.161 32.500 -0.001 0.000 0.713 66 K HN 0.539 nan 8.250 nan 0.000 0.443 67 N N -1.364 117.144 118.700 -0.321 0.000 2.207 67 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 67 N C 0.949 175.957 175.510 -0.838 0.000 1.020 67 N CA 1.016 53.678 53.050 -0.648 0.000 0.858 67 N CB 0.103 38.027 38.487 -0.939 0.000 0.991 67 N HN 0.097 nan 8.380 nan 0.000 0.427 68 F N -0.898 118.963 119.950 -0.148 0.000 2.706 68 F HA 0.380 4.907 4.527 0.000 0.000 0.313 68 F C 1.441 177.125 175.800 -0.192 0.000 1.096 68 F CA -0.222 57.697 58.000 -0.135 0.000 1.219 68 F CB 0.500 39.453 39.000 -0.079 0.000 1.051 68 F HN -0.076 nan 8.300 nan 0.000 0.568 69 G N 1.774 110.392 108.800 -0.302 0.000 2.225 69 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.267 69 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.267 69 G C 0.003 174.884 174.900 -0.032 0.000 1.024 69 G CA 0.436 45.229 45.100 -0.512 0.000 0.784 69 G HN 0.548 nan 8.290 nan 0.000 0.507 70 V N -2.069 117.952 119.914 0.180 0.000 2.960 70 V HA 0.928 5.048 4.120 -0.000 0.000 0.315 70 V C 0.408 176.782 176.094 0.467 0.000 1.087 70 V CA -1.132 61.367 62.300 0.332 0.000 0.982 70 V CB 2.199 34.205 31.823 0.304 0.000 1.039 70 V HN 0.967 nan 8.190 nan 0.000 0.437 71 I N -0.596 120.223 120.570 0.415 0.000 2.892 71 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 71 I C -0.484 175.766 176.117 0.221 0.000 1.078 71 I CA -0.909 60.592 61.300 0.335 0.000 1.032 71 I CB 2.194 40.339 38.000 0.242 0.000 1.229 71 I HN 0.802 nan 8.210 nan 0.000 0.435 72 Q N 2.056 121.917 119.800 0.101 0.000 2.322 72 Q HA 0.198 4.538 4.340 -0.000 0.000 0.256 72 Q C 0.906 176.873 176.000 -0.054 0.000 0.960 72 Q CA -0.090 55.600 55.803 -0.189 0.000 0.934 72 Q CB 1.410 30.012 28.738 -0.226 0.000 1.200 72 Q HN 0.936 nan 8.270 nan 0.000 0.435 73 T N 0.672 115.222 114.554 -0.005 0.000 2.803 73 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 73 T C 1.029 175.704 174.700 -0.040 0.000 1.052 73 T CA 1.595 63.705 62.100 0.016 0.000 1.136 73 T CB -0.162 68.760 68.868 0.090 0.000 0.864 73 T HN 0.714 nan 8.240 nan 0.000 0.467 74 N N 0.543 119.211 118.700 -0.053 0.000 2.322 74 N HA 0.175 4.915 4.740 -0.000 0.000 0.194 74 N C 0.845 176.326 175.510 -0.048 0.000 1.126 74 N CA 0.548 53.562 53.050 -0.060 0.000 0.845 74 N CB 0.065 38.513 38.487 -0.065 0.000 0.976 74 N HN 0.405 nan 8.380 nan 0.000 0.475 75 S N -0.734 114.946 115.700 -0.034 0.000 3.844 75 S HA -0.302 4.168 4.470 -0.000 0.000 0.256 75 S C 0.030 174.640 174.600 0.018 0.000 1.740 75 S CA 1.670 59.865 58.200 -0.008 0.000 3.913 75 S CB -1.050 62.139 63.200 -0.018 0.000 0.658 75 S HN 0.715 nan 8.310 nan 0.000 0.463 76 M N 1.277 120.878 119.600 0.002 0.000 2.213 76 M HA 0.571 5.051 4.480 -0.000 0.000 0.286 76 M C -0.207 176.086 176.300 -0.012 0.000 1.008 76 M CA -0.146 55.172 55.300 0.030 0.000 0.937 76 M CB 1.743 34.347 32.600 0.007 0.000 1.600 76 M HN 0.459 nan 8.290 nan 0.000 0.450 77 G N 3.120 111.935 108.800 0.025 0.000 2.444 77 G HA2 0.552 4.512 3.960 -0.000 0.000 0.268 77 G HA3 0.552 4.512 3.960 -0.000 0.000 0.268 77 G C -1.189 173.675 174.900 -0.060 0.000 1.203 77 G CA -0.439 44.637 45.100 -0.040 0.000 0.835 77 G HN 0.579 nan 8.290 nan 0.000 0.543 78 V N 3.719 123.559 119.914 -0.122 0.000 2.407 78 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 78 V C -0.516 175.465 176.094 -0.187 0.000 1.018 78 V CA -0.778 61.468 62.300 -0.090 0.000 0.842 78 V CB 1.402 33.172 31.823 -0.089 0.000 0.996 78 V HN 0.534 nan 8.190 nan 0.000 0.426 79 I N 3.462 123.906 120.570 -0.209 0.000 2.330 79 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 79 I C -0.011 176.055 176.117 -0.085 0.000 1.001 79 I CA -0.326 60.782 61.300 -0.320 0.000 1.193 79 I CB 1.422 39.023 38.000 -0.665 0.000 1.345 79 I HN 0.607 nan 8.210 nan 0.000 0.461 80 D N 4.194 124.569 120.400 -0.042 0.000 2.329 80 D HA 0.099 4.739 4.640 -0.000 0.000 0.246 80 D C 1.453 177.816 176.300 0.106 0.000 1.111 80 D CA -0.232 53.792 54.000 0.040 0.000 0.941 80 D CB 1.355 42.171 40.800 0.026 0.000 1.169 80 D HN 0.649 nan 8.370 nan 0.000 0.441 81 E N 0.624 120.886 120.200 0.103 0.000 2.160 81 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 81 E C 1.364 178.026 176.600 0.103 0.000 0.991 81 E CA 1.417 57.885 56.400 0.113 0.000 0.810 81 E CB -0.289 29.472 29.700 0.101 0.000 0.742 81 E HN 0.370 nan 8.360 nan 0.000 0.466 82 S N 0.003 115.762 115.700 0.097 0.000 2.453 82 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 82 S C 0.996 175.673 174.600 0.129 0.000 1.005 82 S CA 0.164 58.417 58.200 0.089 0.000 0.949 82 S CB -0.539 62.705 63.200 0.074 0.000 0.774 82 S HN 0.438 nan 8.310 nan 0.000 0.510 83 Y N 4.220 124.529 120.300 0.015 0.000 2.603 83 Y HA 0.320 4.870 4.550 -0.000 0.000 0.341 83 Y C 0.949 176.874 175.900 0.043 0.000 1.272 83 Y CA -0.979 57.133 58.100 0.020 0.000 1.891 83 Y CB -0.576 37.880 38.460 -0.006 0.000 1.910 83 Y HN 0.426 nan 8.280 nan 0.000 0.432 84 K N 1.228 121.574 120.400 -0.090 0.000 2.592 84 K HA 0.399 4.719 4.320 -0.000 0.000 0.203 84 K C 0.594 177.083 176.600 -0.184 0.000 1.070 84 K CA -0.246 55.967 56.287 -0.124 0.000 1.062 84 K CB 0.193 32.669 32.500 -0.038 0.000 0.814 84 K HN 0.498 nan 8.250 nan 0.000 0.502 85 G N 0.957 109.609 108.800 -0.247 0.000 2.634 85 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.255 85 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.255 85 G C -0.148 174.607 174.900 -0.242 0.000 1.205 85 G CA -0.239 44.743 45.100 -0.196 0.000 0.884 85 G HN 0.227 nan 8.290 nan 0.000 0.549 86 D N -1.080 119.224 120.400 -0.160 0.000 2.310 86 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 86 D C 1.384 177.593 176.300 -0.152 0.000 0.965 86 D CA 0.920 54.829 54.000 -0.151 0.000 0.879 86 D CB 0.084 40.849 40.800 -0.058 0.000 0.921 86 D HN 0.366 nan 8.370 nan 0.000 0.510 87 N N -0.350 118.283 118.700 -0.113 0.000 2.291 87 N HA 0.103 4.843 4.740 -0.000 0.000 0.244 87 N C -1.028 174.478 175.510 -0.007 0.000 1.216 87 N CA -0.237 52.850 53.050 0.060 0.000 0.879 87 N CB 0.914 39.494 38.487 0.156 0.000 1.167 87 N HN -0.065 nan 8.380 nan 0.000 0.515 88 D N 0.685 120.866 120.400 -0.364 0.000 2.741 88 D HA 0.092 4.732 4.640 -0.000 0.000 0.233 88 D C -0.400 175.703 176.300 -0.329 0.000 1.160 88 D CA -0.061 53.582 54.000 -0.595 0.000 1.003 88 D CB -0.359 39.601 40.800 -1.400 0.000 1.064 88 D HN 0.127 nan 8.370 nan 0.000 0.503 89 F N 0.159 120.221 119.950 0.186 0.000 2.410 89 F HA 0.247 4.774 4.527 -0.000 0.000 0.334 89 F C 0.911 177.019 175.800 0.513 0.000 1.134 89 F CA -0.602 57.526 58.000 0.213 0.000 1.227 89 F CB 0.612 39.606 39.000 -0.009 0.000 1.194 89 F HN 0.069 nan 8.300 nan 0.000 0.571 90 W N 2.259 123.641 121.300 0.137 0.000 2.303 90 W HA 0.513 5.173 4.660 -0.000 0.000 0.334 90 W C -0.880 175.551 176.519 -0.147 0.000 1.197 90 W CA -0.966 56.465 57.345 0.142 0.000 1.262 90 W CB 0.110 29.600 29.460 0.051 0.000 1.153 90 W HN 0.122 nan 8.180 nan 0.000 0.596 91 F N 1.162 121.326 119.950 0.356 0.000 2.613 91 F HA 0.417 4.944 4.527 0.000 0.000 0.314 91 F C -0.968 174.991 175.800 0.264 0.000 1.075 91 F CA -1.549 56.610 58.000 0.265 0.000 0.945 91 F CB 1.450 40.560 39.000 0.184 0.000 1.310 91 F HN 0.039 nan 8.300 nan 0.000 0.467 92 F N 5.328 125.441 119.950 0.272 0.000 2.382 92 F HA 0.543 5.070 4.527 0.000 0.000 0.361 92 F C -2.532 173.346 175.800 0.130 0.000 1.109 92 F CA -2.803 55.303 58.000 0.177 0.000 1.031 92 F CB 1.392 40.466 39.000 0.123 0.000 1.234 92 F HN 0.080 nan 8.300 nan 0.000 0.445 93 P HA 0.150 nan 4.420 nan 0.000 0.271 93 P C -0.988 176.100 177.300 -0.355 0.000 1.380 93 P CA 0.211 63.222 63.100 -0.148 0.000 0.992 93 P CB 0.680 32.453 31.700 0.121 0.000 1.230 94 A N 4.619 127.236 122.820 -0.339 0.000 2.292 94 A HA 0.480 4.800 4.320 -0.000 0.000 0.319 94 A C -1.295 176.294 177.584 0.008 0.000 1.206 94 A CA -0.653 51.339 52.037 -0.074 0.000 0.835 94 A CB 0.625 19.743 19.000 0.197 0.000 1.164 94 A HN 0.539 nan 8.150 nan 0.000 0.505 95 Y N 2.286 122.653 120.300 0.111 0.000 2.331 95 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 95 Y C 0.126 176.123 175.900 0.161 0.000 0.960 95 Y CA -0.554 57.657 58.100 0.186 0.000 1.130 95 Y CB 1.324 39.919 38.460 0.225 0.000 1.164 95 Y HN 0.868 nan 8.280 nan 0.000 0.458 96 A N 6.174 128.814 122.820 -0.301 0.000 2.301 96 A HA 0.423 4.743 4.320 -0.000 0.000 0.298 96 A C -0.249 177.235 177.584 -0.166 0.000 1.185 96 A CA -0.536 51.418 52.037 -0.139 0.000 0.830 96 A CB 0.462 19.391 19.000 -0.120 0.000 1.112 96 A HN 0.848 nan 8.150 nan 0.000 0.508 97 L N 1.882 123.152 121.223 0.078 0.000 2.611 97 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 97 L C 1.035 177.952 176.870 0.079 0.000 1.137 97 L CA 0.974 55.903 54.840 0.147 0.000 0.901 97 L CB -1.832 40.414 42.059 0.311 0.000 1.098 97 L HN 0.969 nan 8.230 nan 0.000 0.456 98 R N -2.699 117.811 120.500 0.018 0.000 2.728 98 R HA 0.296 4.636 4.340 -0.000 0.000 0.274 98 R C -1.366 174.924 176.300 -0.018 0.000 1.032 98 R CA -0.897 55.205 56.100 0.004 0.000 0.866 98 R CB 0.753 31.055 30.300 0.003 0.000 1.263 98 R HN -0.226 nan 8.270 nan 0.000 0.475 99 D N 1.047 121.439 120.400 -0.013 0.000 2.458 99 D HA 0.207 4.847 4.640 -0.000 0.000 0.243 99 D C -0.355 175.940 176.300 -0.007 0.000 1.146 99 D CA 0.944 54.936 54.000 -0.013 0.000 0.877 99 D CB 1.600 42.395 40.800 -0.007 0.000 1.176 99 D HN 0.489 nan 8.370 nan 0.000 0.461 100 T N 0.864 115.419 114.554 0.001 0.000 2.731 100 T HA 0.499 4.849 4.350 -0.000 0.000 0.300 100 T C -1.711 173.013 174.700 0.040 0.000 1.283 100 T CA -0.842 61.276 62.100 0.029 0.000 1.005 100 T CB 1.783 70.682 68.868 0.052 0.000 1.420 100 T HN 0.375 nan 8.240 nan 0.000 0.503 101 K N 2.264 122.717 120.400 0.089 0.000 2.588 101 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 101 K C -1.713 174.947 176.600 0.099 0.000 0.972 101 K CA -0.592 55.734 56.287 0.065 0.000 0.821 101 K CB 1.155 33.685 32.500 0.050 0.000 1.249 101 K HN 0.581 nan 8.250 nan 0.000 0.442 102 I N 4.245 124.782 120.570 -0.054 0.000 2.336 102 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 102 I C -0.113 175.923 176.117 -0.133 0.000 0.991 102 I CA -0.775 60.366 61.300 -0.264 0.000 1.227 102 I CB 1.608 39.325 38.000 -0.471 0.000 1.366 102 I HN 0.399 nan 8.210 nan 0.000 0.466 103 K N 5.346 125.703 120.400 -0.073 0.000 2.144 103 K HA 0.258 4.578 4.320 -0.000 0.000 0.270 103 K C -0.065 176.498 176.600 -0.061 0.000 1.005 103 K CA -0.811 55.459 56.287 -0.029 0.000 0.932 103 K CB 1.001 33.519 32.500 0.030 0.000 1.021 103 K HN 0.405 nan 8.250 nan 0.000 0.462 104 K N 0.811 121.185 120.400 -0.044 0.000 2.511 104 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 104 K C 0.712 177.289 176.600 -0.039 0.000 1.008 104 K CA 1.317 57.576 56.287 -0.046 0.000 1.050 104 K CB -0.031 32.448 32.500 -0.034 0.000 0.889 104 K HN 0.799 nan 8.250 nan 0.000 0.484 105 G N 3.039 111.813 108.800 -0.044 0.000 2.199 105 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 105 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 105 G C -0.394 174.491 174.900 -0.025 0.000 0.982 105 G CA 0.251 45.333 45.100 -0.030 0.000 0.632 105 G HN 0.739 nan 8.290 nan 0.000 0.529 106 D N 1.051 121.422 120.400 -0.048 0.000 2.390 106 D HA 0.354 4.994 4.640 -0.000 0.000 0.249 106 D C 1.110 177.371 176.300 -0.065 0.000 1.144 106 D CA -0.061 53.920 54.000 -0.032 0.000 0.880 106 D CB 0.480 41.231 40.800 -0.082 0.000 1.182 106 D HN 0.384 nan 8.370 nan 0.000 0.451 107 R N 2.287 122.790 120.500 0.006 0.000 2.449 107 R HA 0.190 4.530 4.340 -0.000 0.000 0.296 107 R C 0.901 177.171 176.300 -0.050 0.000 1.047 107 R CA 0.072 56.174 56.100 0.004 0.000 1.018 107 R CB 0.957 31.287 30.300 0.051 0.000 0.962 107 R HN 0.539 nan 8.270 nan 0.000 0.428 108 I N 1.928 122.412 120.570 -0.143 0.000 4.592 108 I HA 0.101 4.271 4.170 -0.000 0.000 0.329 108 I C -0.343 175.547 176.117 -0.379 0.000 1.309 108 I CA 0.068 61.173 61.300 -0.325 0.000 1.243 108 I CB 0.661 38.325 38.000 -0.560 0.000 1.241 108 I HN 0.799 nan 8.210 nan 0.000 0.434 109 C N -0.359 118.854 119.300 -0.145 0.000 3.293 109 C HA 0.707 5.167 4.460 -0.000 0.000 0.362 109 C C -1.316 173.799 174.990 0.209 0.000 1.539 109 C CA -0.586 58.452 59.018 0.034 0.000 1.201 109 C CB 1.176 29.000 27.740 0.139 0.000 1.770 109 C HN 0.463 nan 8.230 nan 0.000 0.440 110 Q N 0.748 120.761 119.800 0.355 0.000 2.462 110 Q HA 0.836 5.176 4.340 -0.000 0.000 0.285 110 Q C -1.330 175.136 176.000 0.777 0.000 1.035 110 Q CA -0.520 55.574 55.803 0.485 0.000 0.799 110 Q CB 2.373 31.336 28.738 0.373 0.000 1.452 110 Q HN 1.425 nan 8.270 nan 0.000 0.404 111 F N -0.778 119.492 119.950 0.533 0.000 2.650 111 F HA 0.880 5.407 4.527 0.000 0.000 0.320 111 F C -1.336 174.396 175.800 -0.112 0.000 1.091 111 F CA -0.985 57.235 58.000 0.366 0.000 0.962 111 F CB 1.879 41.130 39.000 0.419 0.000 1.363 111 F HN 0.937 nan 8.300 nan 0.000 0.482 112 R N 1.923 122.075 120.500 -0.580 0.000 2.752 112 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 112 R C -1.790 174.313 176.300 -0.329 0.000 1.026 112 R CA -0.989 54.596 56.100 -0.859 0.000 0.901 112 R CB 1.884 31.231 30.300 -1.589 0.000 1.243 112 R HN 1.023 nan 8.270 nan 0.000 0.463 113 I N -1.194 119.230 120.570 -0.244 0.000 2.863 113 I HA 0.712 4.882 4.170 -0.000 0.000 0.311 113 I C -0.692 175.368 176.117 -0.094 0.000 1.026 113 I CA -1.318 59.946 61.300 -0.059 0.000 1.077 113 I CB 2.252 40.301 38.000 0.081 0.000 1.262 113 I HN 0.688 nan 8.210 nan 0.000 0.461 114 M N 2.759 122.351 119.600 -0.013 0.000 2.471 114 M HA 0.359 4.839 4.480 -0.000 0.000 0.284 114 M C -1.224 174.974 176.300 -0.169 0.000 1.203 114 M CA -0.743 54.511 55.300 -0.077 0.000 0.915 114 M CB 2.666 35.106 32.600 -0.267 0.000 1.734 114 M HN 0.716 nan 8.290 nan 0.000 0.485 115 K N 2.813 122.968 120.400 -0.409 0.000 2.436 115 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 115 K C -0.498 175.909 176.600 -0.322 0.000 0.999 115 K CA 0.384 56.237 56.287 -0.724 0.000 0.980 115 K CB 0.740 32.909 32.500 -0.551 0.000 0.919 115 K HN 0.492 nan 8.250 nan 0.000 0.484 116 K N 2.525 122.764 120.400 -0.269 0.000 2.187 116 K HA 0.016 4.336 4.320 -0.000 0.000 0.247 116 K C 0.522 177.070 176.600 -0.086 0.000 1.019 116 K CA -0.222 55.999 56.287 -0.110 0.000 0.893 116 K CB 0.395 32.853 32.500 -0.069 0.000 1.025 116 K HN 0.562 nan 8.250 nan 0.000 0.500 117 M N 2.076 121.653 119.600 -0.038 0.000 2.250 117 M HA 0.052 4.532 4.480 -0.000 0.000 0.337 117 M C -2.029 174.250 176.300 -0.035 0.000 1.161 117 M CA -1.002 54.281 55.300 -0.028 0.000 1.088 117 M CB 0.428 33.022 32.600 -0.011 0.000 1.639 117 M HN 0.311 nan 8.290 nan 0.000 0.447 118 P HA 0.217 nan 4.420 nan 0.000 0.274 118 P C -1.468 175.820 177.300 -0.020 0.000 1.260 118 P CA -0.424 62.658 63.100 -0.028 0.000 0.793 118 P CB 0.398 32.084 31.700 -0.024 0.000 1.048 119 A N 0.581 123.391 122.820 -0.017 0.000 2.450 119 A HA 0.500 4.820 4.320 -0.000 0.000 0.255 119 A C -0.018 177.560 177.584 -0.010 0.000 1.096 119 A CA -0.037 51.993 52.037 -0.012 0.000 0.778 119 A CB -0.560 18.433 19.000 -0.010 0.000 1.031 119 A HN 0.414 nan 8.150 nan 0.000 0.494 120 V N -0.226 119.683 119.914 -0.009 0.000 3.049 120 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 120 V C -1.276 174.814 176.094 -0.007 0.000 1.148 120 V CA -1.134 61.162 62.300 -0.008 0.000 0.990 120 V CB 2.283 34.102 31.823 -0.008 0.000 1.039 120 V HN 0.718 nan 8.190 nan 0.000 0.430 121 D N 2.275 122.672 120.400 -0.006 0.000 2.350 121 D HA 0.620 5.260 4.640 -0.000 0.000 0.245 121 D C -1.097 175.200 176.300 -0.006 0.000 1.036 121 D CA -0.182 53.815 54.000 -0.005 0.000 0.848 121 D CB 2.633 43.430 40.800 -0.005 0.000 1.307 121 D HN 0.524 nan 8.370 nan 0.000 0.469 122 L N 2.808 124.028 121.223 -0.006 0.000 2.262 122 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 122 L C -0.231 176.636 176.870 -0.005 0.000 1.035 122 L CA -0.500 54.336 54.840 -0.006 0.000 0.820 122 L CB 0.608 42.663 42.059 -0.007 0.000 1.204 122 L HN 0.291 nan 8.230 nan 0.000 0.424 123 I N 0.749 121.315 120.570 -0.005 0.000 2.328 123 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 123 I C -0.033 176.081 176.117 -0.005 0.000 1.012 123 I CA -0.679 60.618 61.300 -0.005 0.000 1.195 123 I CB 1.282 39.279 38.000 -0.004 0.000 1.350 123 I HN 0.561 nan 8.210 nan 0.000 0.464 124 E N 5.902 126.099 120.200 -0.005 0.000 2.360 124 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 124 E C -0.716 175.881 176.600 -0.005 0.000 1.022 124 E CA -0.507 55.890 56.400 -0.005 0.000 0.887 124 E CB 1.358 31.055 29.700 -0.006 0.000 0.990 124 E HN 0.666 nan 8.360 nan 0.000 0.426 125 V N 1.109 121.020 119.914 -0.005 0.000 3.078 125 V HA 0.327 4.447 4.120 -0.000 0.000 0.311 125 V C 0.124 176.215 176.094 -0.005 0.000 1.138 125 V CA -0.773 61.524 62.300 -0.004 0.000 1.007 125 V CB 2.030 33.851 31.823 -0.004 0.000 1.045 125 V HN 0.689 nan 8.190 nan 0.000 0.432 126 D N 1.116 121.513 120.400 -0.004 0.000 2.183 126 D HA 0.177 4.817 4.640 -0.000 0.000 0.205 126 D C 1.020 177.317 176.300 -0.004 0.000 0.962 126 D CA 1.920 55.917 54.000 -0.004 0.000 0.849 126 D CB 0.367 41.164 40.800 -0.004 0.000 0.978 126 D HN 0.913 nan 8.370 nan 0.000 0.488 127 R N 0.114 120.612 120.500 -0.004 0.000 2.771 127 R HA 0.664 5.004 4.340 -0.000 0.000 0.274 127 R C -0.743 175.554 176.300 -0.004 0.000 0.987 127 R CA -0.628 55.470 56.100 -0.004 0.000 0.908 127 R CB 0.633 30.931 30.300 -0.004 0.000 1.213 127 R HN -0.042 nan 8.270 nan 0.000 0.468 128 L N 0.000 121.221 121.223 -0.004 0.000 2.949 128 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 128 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 128 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502