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 1y7h_1_E DATA FIRST_RESID 2 DATA SEQUENCE KEGKHFVLVH GACHGGWSWY KLKPLLEAAG HKVTALDLAA SGTDLRKIEE DATA SEQUENCE LRTLYDYTLP LXELXESLSA DEKVILVGHS LGGXNLGLAX EKYPQKIYAA DATA SEQUENCE VFLAAFXPDS VHNSSFVLEQ YNERTPAENW LDTQFLPYGS PEEPLTSXFF DATA SEQUENCE GPKFLAHKLY QLCSPEDLAL ASSLVRPSSL FXEDLSKAKY FTDERFGSVK DATA SEQUENCE RVYIVCTEDK GIPEEFQRWQ IDNIGVTEAI EIKGADHXAX LCEPQKLCAS DATA SEQUENCE LLEIAHKY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.019 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 2 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 3 E N 1.705 121.895 120.200 -0.017 0.000 4.395 3 E HA -0.137 4.213 4.350 0.000 0.000 0.190 3 E C -0.140 176.469 176.600 0.015 0.000 1.926 3 E CA 0.485 56.886 56.400 0.003 0.000 1.001 3 E CB -0.693 29.016 29.700 0.015 0.000 1.026 3 E HN 0.463 nan 8.360 nan 0.000 0.337 4 G N 3.616 112.413 108.800 -0.006 0.000 2.599 4 G HA2 0.302 4.262 3.960 0.000 0.000 0.264 4 G HA3 0.302 4.262 3.960 0.000 0.000 0.264 4 G C -0.141 174.896 174.900 0.227 0.000 1.200 4 G CA -0.475 44.624 45.100 -0.002 0.000 0.896 4 G HN 0.310 nan 8.290 nan 0.000 0.536 5 K N -0.829 119.926 120.400 0.592 0.000 2.210 5 K HA 0.305 4.625 4.320 0.000 0.000 0.236 5 K C -0.721 176.030 176.600 0.253 0.000 1.016 5 K CA -0.662 55.799 56.287 0.289 0.000 0.913 5 K CB 1.403 33.861 32.500 -0.070 0.000 1.141 5 K HN 0.735 nan 8.250 nan 0.000 0.462 6 H N 0.936 119.959 119.070 -0.079 0.000 2.786 6 H HA 0.300 4.856 4.556 0.000 0.000 0.284 6 H C -1.021 174.194 175.328 -0.190 0.000 1.104 6 H CA -0.528 55.493 56.048 -0.046 0.000 1.339 6 H CB 0.082 29.816 29.762 -0.046 0.000 1.427 6 H HN 0.239 nan 8.280 nan 0.000 0.497 7 F N 4.133 124.111 119.950 0.047 0.000 2.427 7 F HA 0.207 4.734 4.527 0.000 0.000 0.352 7 F C 0.096 175.733 175.800 -0.272 0.000 1.100 7 F CA -0.530 57.375 58.000 -0.158 0.000 1.191 7 F CB 1.275 40.187 39.000 -0.148 0.000 1.128 7 F HN 0.210 nan 8.300 nan 0.000 0.533 8 V N 5.811 125.572 119.914 -0.255 0.000 2.325 8 V HA 0.255 4.375 4.120 0.000 0.000 0.280 8 V C -0.142 175.744 176.094 -0.346 0.000 1.016 8 V CA -0.730 61.383 62.300 -0.313 0.000 0.818 8 V CB 0.978 32.566 31.823 -0.393 0.000 1.019 8 V HN 0.526 nan 8.190 nan 0.000 0.434 9 L N 5.171 126.103 121.223 -0.484 0.000 2.360 9 L HA 0.497 4.837 4.340 0.000 0.000 0.276 9 L C -0.330 176.226 176.870 -0.523 0.000 1.121 9 L CA -0.330 53.973 54.840 -0.895 0.000 0.845 9 L CB 1.147 42.127 42.059 -1.797 0.000 1.143 9 L HN 0.303 nan 8.230 nan 0.000 0.452 10 V N 2.540 122.306 119.914 -0.245 0.000 2.378 10 V HA 0.204 4.325 4.120 0.000 0.000 0.288 10 V C -0.041 176.247 176.094 0.324 0.000 1.016 10 V CA -0.874 61.406 62.300 -0.033 0.000 0.840 10 V CB 1.171 32.912 31.823 -0.137 0.000 0.994 10 V HN 0.823 nan 8.190 nan 0.000 0.431 11 H N 2.717 122.078 119.070 0.486 0.000 2.660 11 H HA 0.660 5.216 4.556 0.000 0.000 0.374 11 H C 0.545 176.053 175.328 0.301 0.000 1.291 11 H CA 0.164 56.420 56.048 0.347 0.000 1.437 11 H CB 0.525 30.383 29.762 0.160 0.000 1.509 11 H HN 0.663 nan 8.280 nan 0.000 0.614 12 G N -0.755 108.376 108.800 0.552 0.000 2.535 12 G HA2 0.492 4.452 3.960 0.000 0.000 0.303 12 G HA3 0.492 4.452 3.960 0.000 0.000 0.303 12 G C -0.459 174.848 174.900 0.679 0.000 1.237 12 G CA -0.669 44.754 45.100 0.537 0.000 0.986 12 G HN 0.982 nan 8.290 nan 0.000 0.494 13 A N -1.800 121.387 122.820 0.611 0.000 2.498 13 A HA 0.414 4.734 4.320 0.000 0.000 0.239 13 A C 1.360 179.226 177.584 0.470 0.000 1.068 13 A CA 0.658 52.985 52.037 0.484 0.000 0.766 13 A CB -0.684 18.497 19.000 0.302 0.000 1.003 13 A HN 1.806 nan 8.150 nan 0.000 0.497 14 C N -0.016 119.422 119.300 0.231 0.000 4.784 14 C HA -0.146 4.314 4.460 0.000 0.000 0.261 14 C C 0.694 175.751 174.990 0.111 0.000 1.492 14 C CA 1.385 60.483 59.018 0.132 0.000 1.622 14 C CB -3.300 24.427 27.740 -0.021 0.000 1.855 14 C HN 1.051 nan 8.230 nan 0.000 0.662 15 H N -0.981 118.156 119.070 0.112 0.000 2.824 15 H HA 0.733 5.290 4.556 0.000 0.000 0.345 15 H C 0.591 175.531 175.328 -0.647 0.000 1.252 15 H CA 0.777 56.756 56.048 -0.115 0.000 1.246 15 H CB 1.034 30.652 29.762 -0.241 0.000 1.908 15 H HN 0.394 nan 8.280 nan 0.000 0.601 16 G N -1.648 106.712 108.800 -0.733 0.000 2.766 16 G HA2 0.403 4.363 3.960 0.000 0.000 0.288 16 G HA3 0.403 4.363 3.960 0.000 0.000 0.288 16 G C 0.838 175.545 174.900 -0.321 0.000 1.408 16 G CA -0.425 44.324 45.100 -0.585 0.000 0.852 16 G HN 0.737 nan 8.290 nan 0.000 0.487 17 G N 0.021 108.953 108.800 0.220 0.000 2.507 17 G HA2 -0.236 3.724 3.960 0.000 0.000 0.221 17 G HA3 -0.236 3.724 3.960 0.000 0.000 0.221 17 G C 1.517 176.606 174.900 0.315 0.000 1.119 17 G CA 1.600 46.920 45.100 0.366 0.000 0.751 17 G HN 0.763 nan 8.290 nan 0.000 0.574 18 W N 1.962 123.421 121.300 0.264 0.000 2.364 18 W HA -0.135 4.525 4.660 0.000 0.000 0.281 18 W C 2.016 178.707 176.519 0.287 0.000 1.219 18 W CA 1.212 58.698 57.345 0.234 0.000 1.220 18 W CB -1.335 28.201 29.460 0.128 0.000 1.127 18 W HN 0.376 nan 8.180 nan 0.000 0.556 19 S N -0.317 115.055 115.700 -0.547 0.000 2.500 19 S HA -0.213 4.257 4.470 0.000 0.000 0.239 19 S C 0.937 175.290 174.600 -0.412 0.000 0.989 19 S CA 1.093 58.885 58.200 -0.680 0.000 0.951 19 S CB -1.193 61.278 63.200 -1.215 0.000 0.759 19 S HN 0.427 nan 8.310 nan 0.000 0.523 20 W N 1.340 122.630 121.300 -0.016 0.000 3.239 20 W HA 0.346 5.006 4.660 0.000 0.000 0.368 20 W C 1.499 178.028 176.519 0.017 0.000 1.154 20 W CA -1.201 56.111 57.345 -0.054 0.000 1.860 20 W CB -0.813 28.613 29.460 -0.056 0.000 1.094 20 W HN 0.477 nan 8.180 nan 0.000 0.643 21 Y N 0.677 121.117 120.300 0.233 0.000 2.298 21 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 21 Y C 1.751 177.734 175.900 0.138 0.000 1.164 21 Y CA 1.526 59.744 58.100 0.197 0.000 1.229 21 Y CB -0.661 37.929 38.460 0.217 0.000 0.977 21 Y HN -0.069 nan 8.280 nan 0.000 0.538 22 K N -0.219 119.879 120.400 -0.504 0.000 2.166 22 K HA 0.013 4.334 4.320 0.000 0.000 0.201 22 K C 1.918 178.438 176.600 -0.134 0.000 1.052 22 K CA 1.000 57.048 56.287 -0.397 0.000 0.969 22 K CB -0.186 31.992 32.500 -0.535 0.000 0.761 22 K HN 0.309 nan 8.250 nan 0.000 0.459 23 L N 2.051 123.236 121.223 -0.063 0.000 2.044 23 L HA -0.064 4.277 4.340 0.000 0.000 0.205 23 L C 2.134 179.000 176.870 -0.008 0.000 1.075 23 L CA 1.775 56.608 54.840 -0.012 0.000 0.747 23 L CB -0.449 41.657 42.059 0.078 0.000 0.903 23 L HN -0.027 nan 8.230 nan 0.000 0.435 24 K N -0.265 120.168 120.400 0.055 0.000 2.071 24 K HA -0.225 4.095 4.320 0.000 0.000 0.217 24 K C -0.427 176.185 176.600 0.021 0.000 1.054 24 K CA 2.568 58.878 56.287 0.038 0.000 0.937 24 K CB -1.200 31.366 32.500 0.110 0.000 0.719 24 K HN 0.313 nan 8.250 nan 0.000 0.454 25 P HA -0.155 nan 4.420 nan 0.000 0.215 25 P C 1.160 178.463 177.300 0.006 0.000 1.153 25 P CA 0.935 64.056 63.100 0.034 0.000 0.853 25 P CB 0.071 31.801 31.700 0.050 0.000 0.788 26 L N -1.340 119.874 121.223 -0.017 0.000 2.046 26 L HA -0.144 4.196 4.340 0.000 0.000 0.208 26 L C 2.352 179.195 176.870 -0.045 0.000 1.077 26 L CA 1.755 56.575 54.840 -0.033 0.000 0.747 26 L CB -1.525 40.504 42.059 -0.051 0.000 0.896 26 L HN -0.046 nan 8.230 nan 0.000 0.432 27 L N -1.282 119.889 121.223 -0.087 0.000 2.109 27 L HA -0.161 4.179 4.340 0.000 0.000 0.207 27 L C 2.264 179.148 176.870 0.023 0.000 1.086 27 L CA 0.891 55.664 54.840 -0.112 0.000 0.760 27 L CB -0.509 41.361 42.059 -0.316 0.000 0.910 27 L HN 0.306 nan 8.230 nan 0.000 0.437 28 E N 0.329 120.540 120.200 0.019 0.000 2.333 28 E HA -0.165 4.185 4.350 0.000 0.000 0.198 28 E C 2.021 178.636 176.600 0.026 0.000 1.007 28 E CA 0.874 57.299 56.400 0.041 0.000 0.845 28 E CB -0.038 29.684 29.700 0.036 0.000 0.766 28 E HN 0.492 nan 8.360 nan 0.000 0.507 29 A N 0.902 123.732 122.820 0.018 0.000 2.132 29 A HA 0.249 4.570 4.320 0.000 0.000 0.213 29 A C 2.097 179.685 177.584 0.007 0.000 1.154 29 A CA 0.664 52.706 52.037 0.008 0.000 0.753 29 A CB 0.149 19.152 19.000 0.006 0.000 0.826 29 A HN 0.207 nan 8.150 nan 0.000 0.469 30 A N -1.202 121.640 122.820 0.036 0.000 2.302 30 A HA 0.432 4.753 4.320 0.000 0.000 0.219 30 A C 1.640 179.159 177.584 -0.108 0.000 1.243 30 A CA 0.963 53.028 52.037 0.046 0.000 0.856 30 A CB -1.042 18.090 19.000 0.221 0.000 0.893 30 A HN 1.715 nan 8.150 nan 0.000 0.491 31 G N -1.029 107.713 108.800 -0.096 0.000 2.162 31 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 31 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 31 G C 0.152 174.915 174.900 -0.228 0.000 0.976 31 G CA 0.417 45.417 45.100 -0.166 0.000 0.655 31 G HN 0.687 nan 8.290 nan 0.000 0.533 32 H N -0.119 119.008 119.070 0.096 0.000 2.495 32 H HA 0.530 5.086 4.556 0.000 0.000 0.350 32 H C 0.388 175.800 175.328 0.139 0.000 1.202 32 H CA 0.064 56.220 56.048 0.179 0.000 1.322 32 H CB 1.423 31.403 29.762 0.364 0.000 1.544 32 H HN 0.297 nan 8.280 nan 0.000 0.565 33 K N 0.938 121.514 120.400 0.294 0.000 2.123 33 K HA 0.473 4.793 4.320 0.000 0.000 0.259 33 K C -1.320 175.445 176.600 0.276 0.000 0.960 33 K CA -0.598 55.783 56.287 0.156 0.000 0.872 33 K CB 0.981 33.467 32.500 -0.024 0.000 1.079 33 K HN 0.234 nan 8.250 nan 0.000 0.440 34 V N 2.264 122.283 119.914 0.176 0.000 2.638 34 V HA 0.339 4.459 4.120 0.000 0.000 0.306 34 V C -0.896 175.279 176.094 0.136 0.000 1.052 34 V CA -0.834 61.572 62.300 0.175 0.000 0.885 34 V CB 2.084 33.946 31.823 0.065 0.000 0.999 34 V HN 0.861 nan 8.190 nan 0.000 0.424 35 T N 3.849 118.484 114.554 0.135 0.000 2.864 35 T HA 0.538 4.888 4.350 0.000 0.000 0.310 35 T C 0.079 174.762 174.700 -0.029 0.000 1.040 35 T CA -0.175 61.980 62.100 0.092 0.000 0.977 35 T CB 1.224 70.208 68.868 0.194 0.000 0.976 35 T HN 0.886 nan 8.240 nan 0.000 0.459 36 A N 4.985 127.808 122.820 0.006 0.000 2.798 36 A HA 0.594 4.915 4.320 0.000 0.000 0.316 36 A C 0.538 178.185 177.584 0.105 0.000 1.506 36 A CA -0.711 51.336 52.037 0.017 0.000 1.162 36 A CB -0.640 18.456 19.000 0.159 0.000 1.138 36 A HN 0.925 nan 8.150 nan 0.000 0.532 37 L N -1.093 120.164 121.223 0.057 0.000 2.436 37 L HA 0.651 4.992 4.340 0.000 0.000 0.265 37 L C -0.631 176.354 176.870 0.193 0.000 1.168 37 L CA -0.627 54.266 54.840 0.089 0.000 0.815 37 L CB 0.645 42.711 42.059 0.011 0.000 1.109 37 L HN 0.246 nan 8.230 nan 0.000 0.462 38 D N 2.674 123.196 120.400 0.203 0.000 2.373 38 D HA 0.461 5.101 4.640 0.000 0.000 0.227 38 D C -0.034 176.419 176.300 0.254 0.000 1.091 38 D CA -0.148 54.033 54.000 0.301 0.000 0.840 38 D CB 1.179 42.124 40.800 0.242 0.000 1.060 38 D HN 0.489 nan 8.370 nan 0.000 0.502 39 L N 1.436 122.870 121.223 0.352 0.000 2.474 39 L HA 0.351 4.691 4.340 0.000 0.000 0.259 39 L C 1.156 178.186 176.870 0.266 0.000 1.232 39 L CA -0.853 54.066 54.840 0.131 0.000 0.821 39 L CB 0.277 42.231 42.059 -0.175 0.000 1.108 39 L HN 0.347 nan 8.230 nan 0.000 0.495 40 A N 1.636 124.597 122.820 0.235 0.000 2.547 40 A HA 0.305 4.625 4.320 0.000 0.000 0.233 40 A C 1.183 178.989 177.584 0.370 0.000 1.067 40 A CA 0.375 52.584 52.037 0.287 0.000 0.763 40 A CB -0.274 18.891 19.000 0.274 0.000 1.007 40 A HN 1.402 nan 8.150 nan 0.000 0.506 41 A N 1.182 124.144 122.820 0.237 0.000 2.765 41 A HA -0.108 4.212 4.320 0.000 0.000 0.286 41 A C 0.728 178.428 177.584 0.193 0.000 1.457 41 A CA 1.473 53.614 52.037 0.173 0.000 0.899 41 A CB -2.335 16.740 19.000 0.126 0.000 0.983 41 A HN 1.648 nan 8.150 nan 0.000 0.584 42 S N -1.820 114.033 115.700 0.254 0.000 2.566 42 S HA 0.775 5.245 4.470 0.000 0.000 0.298 42 S C 1.182 175.904 174.600 0.203 0.000 1.083 42 S CA 0.203 58.544 58.200 0.235 0.000 0.978 42 S CB 1.694 65.097 63.200 0.338 0.000 1.073 42 S HN 2.312 nan 8.310 nan 0.000 0.491 43 G N 2.153 111.079 108.800 0.210 0.000 2.651 43 G HA2 -0.363 3.597 3.960 0.000 0.000 0.315 43 G HA3 -0.363 3.597 3.960 0.000 0.000 0.315 43 G C 0.802 175.809 174.900 0.179 0.000 1.258 43 G CA 0.909 46.177 45.100 0.280 0.000 1.002 43 G HN 1.390 nan 8.290 nan 0.000 0.551 44 T N -1.301 113.351 114.554 0.163 0.000 3.188 44 T HA 0.382 4.733 4.350 0.000 0.000 0.250 44 T C 0.520 175.279 174.700 0.099 0.000 1.077 44 T CA 1.001 63.164 62.100 0.106 0.000 0.967 44 T CB 0.151 69.076 68.868 0.094 0.000 1.006 44 T HN 0.663 nan 8.240 nan 0.000 0.552 45 D N 1.118 121.591 120.400 0.122 0.000 2.450 45 D HA 0.120 4.760 4.640 0.000 0.000 0.247 45 D C 1.086 177.437 176.300 0.086 0.000 1.162 45 D CA -0.177 53.890 54.000 0.113 0.000 0.879 45 D CB 0.476 41.363 40.800 0.146 0.000 1.163 45 D HN 0.182 nan 8.370 nan 0.000 0.472 46 L N 2.664 123.929 121.223 0.069 0.000 2.633 46 L HA -0.012 4.328 4.340 0.000 0.000 0.235 46 L C 1.362 178.262 176.870 0.049 0.000 1.163 46 L CA 0.568 55.438 54.840 0.050 0.000 0.859 46 L CB -0.362 41.722 42.059 0.042 0.000 0.973 46 L HN 0.313 nan 8.230 nan 0.000 0.451 47 R N 0.397 120.937 120.500 0.067 0.000 2.560 47 R HA 0.296 4.636 4.340 0.000 0.000 0.270 47 R C -0.137 176.192 176.300 0.048 0.000 1.074 47 R CA -0.270 55.869 56.100 0.065 0.000 1.140 47 R CB 0.763 31.120 30.300 0.094 0.000 1.073 47 R HN 0.036 nan 8.270 nan 0.000 0.527 48 K N 1.244 121.661 120.400 0.028 0.000 2.156 48 K HA 0.163 4.483 4.320 0.000 0.000 0.250 48 K C 0.791 177.375 176.600 -0.026 0.000 0.955 48 K CA -0.691 55.586 56.287 -0.016 0.000 0.855 48 K CB 1.364 33.840 32.500 -0.039 0.000 1.101 48 K HN 0.356 nan 8.250 nan 0.000 0.434 49 I N 1.845 122.352 120.570 -0.105 0.000 2.361 49 I HA -0.210 3.961 4.170 0.000 0.000 0.251 49 I C 1.297 177.250 176.117 -0.273 0.000 1.133 49 I CA 1.826 63.022 61.300 -0.173 0.000 1.413 49 I CB -0.158 37.659 38.000 -0.305 0.000 1.073 49 I HN 0.633 nan 8.210 nan 0.000 0.424 50 E N 0.432 120.444 120.200 -0.313 0.000 2.268 50 E HA -0.178 4.172 4.350 0.000 0.000 0.195 50 E C 2.036 178.718 176.600 0.136 0.000 0.995 50 E CA 0.861 57.147 56.400 -0.191 0.000 0.836 50 E CB -0.201 29.449 29.700 -0.084 0.000 0.763 50 E HN 0.590 nan 8.360 nan 0.000 0.491 51 E N -0.436 119.815 120.200 0.085 0.000 2.358 51 E HA 0.010 4.360 4.350 0.000 0.000 0.195 51 E C -0.134 176.571 176.600 0.175 0.000 1.010 51 E CA 0.095 56.567 56.400 0.120 0.000 0.856 51 E CB 0.253 30.002 29.700 0.083 0.000 0.795 51 E HN 0.201 nan 8.360 nan 0.000 0.504 52 L N 0.406 121.771 121.223 0.236 0.000 2.307 52 L HA 0.378 4.718 4.340 0.000 0.000 0.282 52 L C 1.028 178.148 176.870 0.417 0.000 1.051 52 L CA -0.221 54.796 54.840 0.296 0.000 0.804 52 L CB 1.321 43.594 42.059 0.356 0.000 1.197 52 L HN -0.081 nan 8.230 nan 0.000 0.431 53 R N 0.122 120.791 120.500 0.281 0.000 2.453 53 R HA 0.151 4.492 4.340 0.000 0.000 0.233 53 R C 0.161 176.594 176.300 0.222 0.000 0.895 53 R CA 0.226 56.486 56.100 0.266 0.000 1.028 53 R CB 1.126 31.511 30.300 0.141 0.000 1.255 53 R HN 0.814 nan 8.270 nan 0.000 0.571 54 T N -2.659 111.875 114.554 -0.033 0.000 2.887 54 T HA 0.234 4.584 4.350 0.000 0.000 0.292 54 T C 0.555 174.755 174.700 -0.833 0.000 1.087 54 T CA -0.850 61.120 62.100 -0.215 0.000 1.009 54 T CB 1.708 70.553 68.868 -0.038 0.000 1.203 54 T HN -0.059 nan 8.240 nan 0.000 0.518 55 L N 0.133 120.985 121.223 -0.618 0.000 2.141 55 L HA 0.122 4.462 4.340 0.000 0.000 0.209 55 L C 2.102 178.802 176.870 -0.283 0.000 1.094 55 L CA 1.555 56.082 54.840 -0.523 0.000 0.763 55 L CB -1.232 40.768 42.059 -0.098 0.000 0.908 55 L HN 0.822 nan 8.230 nan 0.000 0.437 56 Y N 0.608 120.710 120.300 -0.329 0.000 2.114 56 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 56 Y C 2.321 178.137 175.900 -0.139 0.000 1.143 56 Y CA 2.116 60.081 58.100 -0.225 0.000 1.135 56 Y CB -0.337 37.990 38.460 -0.222 0.000 0.980 56 Y HN 0.298 nan 8.280 nan 0.000 0.499 57 D N -1.193 119.267 120.400 0.099 0.000 2.190 57 D HA -0.247 4.393 4.640 0.000 0.000 0.200 57 D C 1.774 178.137 176.300 0.104 0.000 0.992 57 D CA 1.541 55.601 54.000 0.101 0.000 0.854 57 D CB -0.510 40.327 40.800 0.062 0.000 0.936 57 D HN 0.468 nan 8.370 nan 0.000 0.462 58 Y N 0.995 121.203 120.300 -0.153 0.000 2.420 58 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 58 Y C 1.806 177.687 175.900 -0.033 0.000 1.119 58 Y CA 0.981 59.054 58.100 -0.045 0.000 1.229 58 Y CB -0.001 38.416 38.460 -0.071 0.000 1.026 58 Y HN -0.176 nan 8.280 nan 0.000 0.554 59 T N 1.168 115.595 114.554 -0.211 0.000 3.107 59 T HA 0.024 4.374 4.350 0.000 0.000 0.249 59 T C 1.734 176.273 174.700 -0.269 0.000 1.096 59 T CA 0.317 62.217 62.100 -0.333 0.000 1.012 59 T CB -0.196 68.464 68.868 -0.348 0.000 0.977 59 T HN 0.169 nan 8.240 nan 0.000 0.527 60 L N 2.441 123.566 121.223 -0.164 0.000 1.976 60 L HA -0.111 4.229 4.340 0.000 0.000 0.223 60 L C -0.831 176.004 176.870 -0.059 0.000 1.081 60 L CA 2.394 57.191 54.840 -0.072 0.000 0.784 60 L CB -1.221 40.869 42.059 0.051 0.000 0.896 60 L HN 0.124 nan 8.230 nan 0.000 0.438 61 P HA -0.161 nan 4.420 nan 0.000 0.217 61 P C 0.614 177.877 177.300 -0.062 0.000 1.151 61 P CA 1.010 64.094 63.100 -0.026 0.000 0.849 61 P CB -0.105 31.593 31.700 -0.003 0.000 0.787 68 S N 0.841 116.443 115.700 -0.163 0.000 2.500 68 S HA 0.123 4.593 4.470 0.000 0.000 0.239 68 S C 0.655 175.195 174.600 -0.101 0.000 0.989 68 S CA 0.338 58.481 58.200 -0.096 0.000 0.951 68 S CB -0.328 62.836 63.200 -0.060 0.000 0.759 68 S HN 0.220 nan 8.310 nan 0.000 0.523 69 L N 2.074 123.203 121.223 -0.156 0.000 2.410 69 L HA 0.159 4.499 4.340 0.000 0.000 0.273 69 L C 0.748 177.554 176.870 -0.107 0.000 1.152 69 L CA -0.425 54.340 54.840 -0.126 0.000 0.855 69 L CB 0.667 42.626 42.059 -0.167 0.000 1.129 69 L HN 0.081 nan 8.230 nan 0.000 0.463 70 S N 1.602 117.261 115.700 -0.067 0.000 2.633 70 S HA 0.221 4.691 4.470 0.000 0.000 0.257 70 S C 1.177 175.748 174.600 -0.049 0.000 1.265 70 S CA -0.005 58.166 58.200 -0.047 0.000 0.980 70 S CB 1.260 64.442 63.200 -0.030 0.000 1.017 70 S HN 0.762 nan 8.310 nan 0.000 0.577 71 A N 1.410 124.213 122.820 -0.028 0.000 1.854 71 A HA -0.083 4.237 4.320 0.000 0.000 0.214 71 A C 1.413 178.979 177.584 -0.030 0.000 1.192 71 A CA 1.571 53.594 52.037 -0.023 0.000 0.611 71 A CB -0.822 18.175 19.000 -0.005 0.000 0.832 71 A HN 0.837 nan 8.150 nan 0.000 0.442 72 D N -0.203 120.187 120.400 -0.018 0.000 2.332 72 D HA -0.006 4.634 4.640 0.000 0.000 0.244 72 D C 0.317 176.607 176.300 -0.017 0.000 1.136 72 D CA 0.259 54.255 54.000 -0.007 0.000 0.884 72 D CB -0.393 40.411 40.800 0.007 0.000 0.906 72 D HN 0.588 nan 8.370 nan 0.000 0.520 73 E N 0.562 120.733 120.200 -0.050 0.000 2.489 73 E HA 0.220 4.570 4.350 0.000 0.000 0.232 73 E C -0.770 175.747 176.600 -0.139 0.000 0.990 73 E CA -0.767 55.599 56.400 -0.056 0.000 0.768 73 E CB 0.342 30.021 29.700 -0.034 0.000 1.270 73 E HN -0.174 nan 8.360 nan 0.000 0.423 74 K N 0.662 120.903 120.400 -0.265 0.000 2.098 74 K HA 0.516 4.836 4.320 0.000 0.000 0.244 74 K C -0.473 175.880 176.600 -0.412 0.000 1.014 74 K CA -0.495 55.463 56.287 -0.549 0.000 0.917 74 K CB 1.464 33.092 32.500 -1.453 0.000 1.072 74 K HN 0.306 nan 8.250 nan 0.000 0.477 75 V N -2.375 117.271 119.914 -0.446 0.000 3.147 75 V HA 0.564 4.684 4.120 0.000 0.000 0.306 75 V C -0.896 175.005 176.094 -0.322 0.000 1.209 75 V CA -1.048 61.041 62.300 -0.350 0.000 1.023 75 V CB 1.735 33.292 31.823 -0.444 0.000 1.059 75 V HN 0.577 nan 8.190 nan 0.000 0.435 76 I N 2.917 123.271 120.570 -0.359 0.000 2.330 76 I HA 0.423 4.593 4.170 0.000 0.000 0.289 76 I C -0.463 175.475 176.117 -0.298 0.000 1.001 76 I CA -0.406 60.700 61.300 -0.324 0.000 1.193 76 I CB 1.438 39.129 38.000 -0.514 0.000 1.345 76 I HN 0.455 nan 8.210 nan 0.000 0.461 77 L N 7.107 128.178 121.223 -0.254 0.000 2.331 77 L HA 0.396 4.736 4.340 0.000 0.000 0.278 77 L C -0.393 176.318 176.870 -0.264 0.000 1.106 77 L CA -0.552 54.129 54.840 -0.264 0.000 0.824 77 L CB 1.275 43.181 42.059 -0.256 0.000 1.142 77 L HN 0.318 nan 8.230 nan 0.000 0.443 78 V N 2.728 122.479 119.914 -0.272 0.000 2.357 78 V HA 0.501 4.621 4.120 0.000 0.000 0.281 78 V C 0.437 176.401 176.094 -0.217 0.000 1.015 78 V CA -0.538 61.610 62.300 -0.253 0.000 0.827 78 V CB 1.300 32.959 31.823 -0.272 0.000 1.018 78 V HN 0.860 nan 8.190 nan 0.000 0.432 79 G N 2.261 110.942 108.800 -0.198 0.000 2.388 79 G HA2 0.565 4.525 3.960 0.000 0.000 0.330 79 G HA3 0.565 4.525 3.960 0.000 0.000 0.330 79 G C -1.058 173.917 174.900 0.125 0.000 1.142 79 G CA -0.333 44.736 45.100 -0.051 0.000 0.908 79 G HN 0.721 nan 8.290 nan 0.000 0.473 80 H N 1.694 120.852 119.070 0.147 0.000 2.538 80 H HA 0.522 5.078 4.556 0.000 0.000 0.353 80 H C 0.699 176.055 175.328 0.046 0.000 1.109 80 H CA 0.251 56.328 56.048 0.048 0.000 1.192 80 H CB 1.960 31.704 29.762 -0.029 0.000 1.555 80 H HN 0.701 nan 8.280 nan 0.000 0.518 81 S N 1.949 117.252 115.700 -0.661 0.000 4.054 81 S HA -0.347 4.123 4.470 0.000 0.000 0.618 81 S C 1.554 176.214 174.600 0.100 0.000 2.026 81 S CA 1.545 59.515 58.200 -0.383 0.000 4.205 81 S CB -1.194 61.866 63.200 -0.233 0.000 0.233 81 S HN 0.704 nan 8.310 nan 0.000 0.612 82 L N 2.698 124.158 121.223 0.396 0.000 2.450 82 L HA 0.171 4.511 4.340 0.000 0.000 0.224 82 L C 2.106 179.237 176.870 0.434 0.000 1.149 82 L CA 2.271 57.470 54.840 0.599 0.000 0.816 82 L CB -1.018 41.390 42.059 0.581 0.000 0.932 82 L HN 0.627 nan 8.230 nan 0.000 0.449 83 G N -0.541 108.443 108.800 0.306 0.000 2.498 83 G HA2 -0.066 3.895 3.960 0.000 0.000 0.219 83 G HA3 -0.066 3.895 3.960 0.000 0.000 0.219 83 G C 0.944 175.944 174.900 0.166 0.000 1.119 83 G CA 0.373 45.589 45.100 0.193 0.000 0.766 83 G HN 0.602 nan 8.290 nan 0.000 0.552 87 L N 2.158 123.387 121.223 0.009 0.000 2.079 87 L HA 0.036 4.377 4.340 0.000 0.000 0.210 87 L C 2.328 179.249 176.870 0.084 0.000 1.081 87 L CA 2.153 56.973 54.840 -0.032 0.000 0.752 87 L CB -0.878 41.067 42.059 -0.191 0.000 0.896 87 L HN 0.420 nan 8.230 nan 0.000 0.433 88 G N -0.853 108.026 108.800 0.132 0.000 2.476 88 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 88 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 88 G C 1.505 176.603 174.900 0.330 0.000 1.164 88 G CA 0.986 46.109 45.100 0.040 0.000 0.768 88 G HN 0.286 nan 8.290 nan 0.000 0.560 89 L N 1.414 122.827 121.223 0.317 0.000 2.083 89 L HA 0.223 4.564 4.340 0.000 0.000 0.209 89 L C 2.453 179.388 176.870 0.109 0.000 1.083 89 L CA 0.631 55.581 54.840 0.185 0.000 0.752 89 L CB -1.107 40.912 42.059 -0.066 0.000 0.899 89 L HN 0.331 nan 8.230 nan 0.000 0.433 93 K N -0.893 119.482 120.400 -0.042 0.000 2.244 93 K HA 0.166 4.486 4.320 0.000 0.000 0.200 93 K C -0.243 176.031 176.600 -0.543 0.000 1.052 93 K CA 0.587 56.663 56.287 -0.351 0.000 0.980 93 K CB 0.350 32.507 32.500 -0.572 0.000 0.838 93 K HN 0.041 nan 8.250 nan 0.000 0.481 94 Y N 0.825 121.150 120.300 0.041 0.000 2.480 94 Y HA 0.265 4.815 4.550 0.000 0.000 0.356 94 Y C -2.097 173.798 175.900 -0.010 0.000 0.922 94 Y CA -2.421 55.682 58.100 0.006 0.000 1.146 94 Y CB 1.111 39.557 38.460 -0.023 0.000 1.185 94 Y HN 0.114 nan 8.280 nan 0.000 0.624 95 P HA -0.211 nan 4.420 nan 0.000 0.217 95 P C 1.044 178.359 177.300 0.026 0.000 1.150 95 P CA 1.509 64.638 63.100 0.049 0.000 0.832 95 P CB 0.428 32.152 31.700 0.041 0.000 0.787 96 Q N 0.347 120.171 119.800 0.040 0.000 2.482 96 Q HA -0.027 4.314 4.340 0.000 0.000 0.209 96 Q C 0.956 176.942 176.000 -0.022 0.000 0.961 96 Q CA 0.875 56.690 55.803 0.019 0.000 0.945 96 Q CB -0.442 28.315 28.738 0.032 0.000 1.012 96 Q HN 0.314 nan 8.270 nan 0.000 0.515 97 K N 0.653 121.035 120.400 -0.030 0.000 2.455 97 K HA 0.401 4.721 4.320 0.000 0.000 0.206 97 K C -0.339 176.136 176.600 -0.208 0.000 1.027 97 K CA -0.083 56.135 56.287 -0.115 0.000 1.113 97 K CB 0.832 33.285 32.500 -0.078 0.000 0.850 97 K HN 0.148 nan 8.250 nan 0.000 0.503 98 I N 0.405 120.866 120.570 -0.181 0.000 2.468 98 I HA 0.171 4.341 4.170 0.000 0.000 0.285 98 I C 0.471 176.505 176.117 -0.139 0.000 1.039 98 I CA -0.765 60.412 61.300 -0.204 0.000 1.074 98 I CB 1.258 39.184 38.000 -0.124 0.000 1.228 98 I HN 0.030 nan 8.210 nan 0.000 0.436 99 Y N 4.461 124.721 120.300 -0.067 0.000 2.165 99 Y HA 0.028 4.579 4.550 0.000 0.000 0.286 99 Y C 1.331 177.163 175.900 -0.113 0.000 1.155 99 Y CA 0.696 58.784 58.100 -0.021 0.000 1.164 99 Y CB 0.154 38.613 38.460 -0.001 0.000 0.978 99 Y HN 0.684 nan 8.280 nan 0.000 0.513 100 A N -0.966 121.856 122.820 0.004 0.000 2.605 100 A HA 0.744 5.064 4.320 0.000 0.000 0.294 100 A C -1.685 175.828 177.584 -0.118 0.000 1.062 100 A CA -0.350 51.630 52.037 -0.095 0.000 0.682 100 A CB 0.414 19.337 19.000 -0.130 0.000 1.278 100 A HN 0.105 nan 8.150 nan 0.000 0.410 101 A N 0.698 123.452 122.820 -0.111 0.000 2.288 101 A HA 0.667 4.988 4.320 0.000 0.000 0.320 101 A C -0.709 176.784 177.584 -0.150 0.000 1.217 101 A CA -0.448 51.486 52.037 -0.173 0.000 0.840 101 A CB 0.757 19.666 19.000 -0.151 0.000 1.179 101 A HN 1.514 nan 8.150 nan 0.000 0.504 102 V N 3.076 122.839 119.914 -0.252 0.000 2.313 102 V HA 0.306 4.426 4.120 0.000 0.000 0.278 102 V C -0.999 174.922 176.094 -0.288 0.000 1.017 102 V CA -0.198 62.005 62.300 -0.161 0.000 0.823 102 V CB 0.170 31.935 31.823 -0.097 0.000 1.010 102 V HN 0.684 nan 8.190 nan 0.000 0.443 103 F N 5.238 125.103 119.950 -0.142 0.000 2.405 103 F HA 0.397 4.925 4.527 0.000 0.000 0.358 103 F C 0.120 175.617 175.800 -0.504 0.000 1.151 103 F CA -0.546 57.310 58.000 -0.239 0.000 1.161 103 F CB 1.109 40.022 39.000 -0.146 0.000 1.245 103 F HN 0.340 nan 8.300 nan 0.000 0.545 104 L N 4.979 126.092 121.223 -0.183 0.000 2.334 104 L HA 0.527 4.867 4.340 0.000 0.000 0.286 104 L C 0.839 177.555 176.870 -0.257 0.000 1.108 104 L CA -0.332 54.402 54.840 -0.178 0.000 0.875 104 L CB -0.363 41.733 42.059 0.061 0.000 1.246 104 L HN 0.773 nan 8.230 nan 0.000 0.439 105 A N 3.541 126.106 122.820 -0.425 0.000 2.665 105 A HA -0.044 4.276 4.320 0.000 0.000 0.301 105 A C 0.790 178.213 177.584 -0.268 0.000 1.509 105 A CA 1.143 53.035 52.037 -0.242 0.000 0.789 105 A CB -2.087 16.767 19.000 -0.244 0.000 1.024 105 A HN 1.380 nan 8.150 nan 0.000 0.460 106 A N -1.113 121.605 122.820 -0.170 0.000 2.263 106 A HA 0.916 5.237 4.320 0.000 0.000 0.318 106 A C 0.069 177.725 177.584 0.120 0.000 1.111 106 A CA -0.569 51.441 52.037 -0.045 0.000 0.901 106 A CB 0.539 19.637 19.000 0.164 0.000 1.280 106 A HN 0.771 nan 8.150 nan 0.000 0.503 110 D N -1.774 118.677 120.400 0.084 0.000 2.714 110 D HA 0.406 5.046 4.640 0.000 0.000 0.278 110 D C 0.277 176.617 176.300 0.066 0.000 1.102 110 D CA 0.083 54.153 54.000 0.116 0.000 1.108 110 D CB 1.098 41.998 40.800 0.168 0.000 1.444 110 D HN 0.326 nan 8.370 nan 0.000 0.568 111 S N -1.098 114.679 115.700 0.128 0.000 2.512 111 S HA 0.120 4.590 4.470 0.000 0.000 0.216 111 S C 1.625 176.233 174.600 0.014 0.000 1.006 111 S CA 0.337 58.611 58.200 0.124 0.000 0.915 111 S CB -0.251 63.092 63.200 0.238 0.000 0.824 111 S HN 0.299 nan 8.310 nan 0.000 0.497 112 V N 2.446 122.308 119.914 -0.088 0.000 2.249 112 V HA 0.010 4.130 4.120 0.000 0.000 0.239 112 V C 1.578 177.457 176.094 -0.358 0.000 1.038 112 V CA 1.117 63.246 62.300 -0.285 0.000 1.005 112 V CB -0.946 30.571 31.823 -0.510 0.000 0.646 112 V HN 0.566 nan 8.190 nan 0.000 0.455 113 H N 0.185 119.120 119.070 -0.225 0.000 2.408 113 H HA 0.243 4.799 4.556 0.000 0.000 0.352 113 H C -0.180 175.112 175.328 -0.060 0.000 1.607 113 H CA -0.421 55.470 56.048 -0.262 0.000 1.445 113 H CB 0.107 29.413 29.762 -0.759 0.000 1.664 113 H HN 0.234 nan 8.280 nan 0.000 0.605 114 N N -0.697 118.102 118.700 0.164 0.000 2.508 114 N HA -0.030 4.710 4.740 0.000 0.000 0.264 114 N C 0.893 176.538 175.510 0.226 0.000 1.216 114 N CA 0.094 53.219 53.050 0.125 0.000 0.943 114 N CB 0.677 39.227 38.487 0.104 0.000 1.113 114 N HN 0.338 nan 8.380 nan 0.000 0.447 115 S N -0.166 115.627 115.700 0.156 0.000 2.441 115 S HA -0.212 4.258 4.470 0.000 0.000 0.242 115 S C 1.614 176.427 174.600 0.354 0.000 1.018 115 S CA 1.485 59.866 58.200 0.302 0.000 0.988 115 S CB -0.385 62.902 63.200 0.145 0.000 0.778 115 S HN 0.759 nan 8.310 nan 0.000 0.498 116 S N 0.357 116.223 115.700 0.276 0.000 2.593 116 S HA 0.141 4.611 4.470 0.000 0.000 0.217 116 S C 1.249 176.011 174.600 0.270 0.000 0.966 116 S CA -0.347 57.999 58.200 0.243 0.000 0.914 116 S CB -0.532 62.772 63.200 0.173 0.000 0.776 116 S HN 0.332 nan 8.310 nan 0.000 0.523 117 F N 4.044 124.103 119.950 0.181 0.000 2.021 117 F HA -0.259 4.268 4.527 0.000 0.000 0.297 117 F C 2.445 178.382 175.800 0.228 0.000 1.152 117 F CA 2.379 60.482 58.000 0.173 0.000 1.201 117 F CB -1.049 38.070 39.000 0.197 0.000 0.951 117 F HN 0.195 nan 8.300 nan 0.000 0.504 118 V N -0.531 119.593 119.914 0.350 0.000 2.380 118 V HA -0.290 3.830 4.120 0.000 0.000 0.251 118 V C 2.287 178.568 176.094 0.311 0.000 1.063 118 V CA 2.171 64.715 62.300 0.406 0.000 1.055 118 V CB -1.383 30.779 31.823 0.565 0.000 0.657 118 V HN 0.513 nan 8.190 nan 0.000 0.455 119 L N -0.091 121.203 121.223 0.118 0.000 2.044 119 L HA -0.093 4.247 4.340 0.000 0.000 0.205 119 L C 2.868 179.747 176.870 0.014 0.000 1.075 119 L CA 2.110 56.921 54.840 -0.048 0.000 0.747 119 L CB -0.777 41.226 42.059 -0.093 0.000 0.903 119 L HN 0.303 nan 8.230 nan 0.000 0.435 120 E N -0.236 119.957 120.200 -0.010 0.000 2.058 120 E HA -0.253 4.097 4.350 0.000 0.000 0.194 120 E C 2.302 178.811 176.600 -0.151 0.000 0.997 120 E CA 1.116 57.477 56.400 -0.064 0.000 0.801 120 E CB -0.063 29.605 29.700 -0.054 0.000 0.746 120 E HN 0.401 nan 8.360 nan 0.000 0.450 121 Q N -0.288 119.369 119.800 -0.237 0.000 2.181 121 Q HA -0.205 4.136 4.340 0.000 0.000 0.205 121 Q C 1.975 177.782 176.000 -0.322 0.000 0.980 121 Q CA 1.277 56.866 55.803 -0.357 0.000 0.862 121 Q CB -0.448 27.921 28.738 -0.616 0.000 0.905 121 Q HN 0.467 nan 8.270 nan 0.000 0.429 122 Y N 1.950 122.004 120.300 -0.409 0.000 2.263 122 Y HA -0.103 4.447 4.550 0.000 0.000 0.292 122 Y C 1.668 177.336 175.900 -0.387 0.000 1.130 122 Y CA 1.295 58.938 58.100 -0.761 0.000 1.179 122 Y CB -0.114 38.017 38.460 -0.548 0.000 0.998 122 Y HN 0.128 nan 8.280 nan 0.000 0.532 123 N N 0.462 118.976 118.700 -0.310 0.000 2.270 123 N HA -0.121 4.620 4.740 0.000 0.000 0.181 123 N C 1.447 176.806 175.510 -0.251 0.000 1.016 123 N CA 1.588 54.501 53.050 -0.228 0.000 0.870 123 N CB -0.196 38.264 38.487 -0.046 0.000 0.979 123 N HN 0.606 nan 8.380 nan 0.000 0.431 124 E N 0.535 120.585 120.200 -0.249 0.000 2.170 124 E HA 0.051 4.401 4.350 0.000 0.000 0.191 124 E C 1.538 177.996 176.600 -0.237 0.000 0.981 124 E CA 0.484 56.760 56.400 -0.207 0.000 0.830 124 E CB 0.101 29.694 29.700 -0.178 0.000 0.775 124 E HN 0.251 nan 8.360 nan 0.000 0.470 125 R N 0.340 120.644 120.500 -0.325 0.000 2.300 125 R HA 0.114 4.454 4.340 0.000 0.000 0.199 125 R C 0.027 176.129 176.300 -0.330 0.000 0.920 125 R CA 0.435 56.358 56.100 -0.295 0.000 1.046 125 R CB 0.618 30.739 30.300 -0.298 0.000 0.984 125 R HN -0.073 nan 8.270 nan 0.000 0.493 126 T N 3.226 117.510 114.554 -0.451 0.000 2.786 126 T HA 0.265 4.615 4.350 0.000 0.000 0.283 126 T C -2.499 172.011 174.700 -0.317 0.000 0.992 126 T CA -1.560 60.256 62.100 -0.473 0.000 0.954 126 T CB 2.085 70.431 68.868 -0.870 0.000 0.934 126 T HN -0.027 nan 8.240 nan 0.000 0.440 127 P HA 0.166 nan 4.420 nan 0.000 0.267 127 P C 0.733 177.997 177.300 -0.061 0.000 1.205 127 P CA -0.213 62.818 63.100 -0.115 0.000 0.765 127 P CB 0.735 32.383 31.700 -0.086 0.000 0.828 128 A N 4.016 126.857 122.820 0.034 0.000 2.042 128 A HA -0.243 4.078 4.320 0.000 0.000 0.222 128 A C 1.865 179.581 177.584 0.221 0.000 1.167 128 A CA 1.810 53.968 52.037 0.203 0.000 0.649 128 A CB -0.895 18.165 19.000 0.100 0.000 0.809 128 A HN 0.580 nan 8.150 nan 0.000 0.457 129 E N -0.160 120.098 120.200 0.096 0.000 2.204 129 E HA -0.159 4.191 4.350 0.000 0.000 0.194 129 E C 1.785 178.450 176.600 0.108 0.000 0.989 129 E CA 1.025 57.482 56.400 0.095 0.000 0.824 129 E CB -0.445 29.279 29.700 0.040 0.000 0.756 129 E HN 0.827 nan 8.360 nan 0.000 0.477 130 N N -0.362 118.353 118.700 0.026 0.000 2.223 130 N HA -0.173 4.568 4.740 0.000 0.000 0.185 130 N C 1.110 176.721 175.510 0.169 0.000 1.016 130 N CA 0.807 53.854 53.050 -0.004 0.000 0.863 130 N CB -0.115 38.258 38.487 -0.189 0.000 0.983 130 N HN 0.258 nan 8.380 nan 0.000 0.429 131 W N 1.547 122.969 121.300 0.203 0.000 2.387 131 W HA -0.030 4.630 4.660 0.000 0.000 0.272 131 W C 1.362 177.992 176.519 0.184 0.000 1.224 131 W CA 0.120 57.546 57.345 0.135 0.000 1.210 131 W CB -0.144 29.387 29.460 0.119 0.000 1.125 131 W HN 0.069 nan 8.180 nan 0.000 0.572 132 L N -0.479 121.000 121.223 0.428 0.000 5.891 132 L HA -0.430 3.911 4.340 0.000 0.000 0.053 132 L C 1.381 178.412 176.870 0.268 0.000 2.528 132 L CA 1.798 56.839 54.840 0.335 0.000 1.612 132 L CB -1.286 41.020 42.059 0.412 0.000 2.817 132 L HN 0.105 nan 8.230 nan 0.000 0.990 133 D N -0.256 120.294 120.400 0.250 0.000 2.370 133 D HA 0.081 4.722 4.640 0.000 0.000 0.230 133 D C 0.299 176.671 176.300 0.119 0.000 1.143 133 D CA 0.195 54.296 54.000 0.169 0.000 0.834 133 D CB -0.342 40.545 40.800 0.145 0.000 0.944 133 D HN 0.340 nan 8.370 nan 0.000 0.504 134 T N 1.421 116.040 114.554 0.108 0.000 2.901 134 T HA 0.202 4.552 4.350 0.000 0.000 0.301 134 T C 0.310 174.949 174.700 -0.101 0.000 1.012 134 T CA -0.402 61.664 62.100 -0.056 0.000 1.135 134 T CB 0.981 69.762 68.868 -0.146 0.000 0.936 134 T HN 0.286 nan 8.240 nan 0.000 0.539 135 Q N 1.935 121.609 119.800 -0.211 0.000 2.307 135 Q HA 0.532 4.872 4.340 0.000 0.000 0.262 135 Q C -1.508 174.257 176.000 -0.392 0.000 0.961 135 Q CA -0.736 54.981 55.803 -0.142 0.000 0.882 135 Q CB 1.042 29.779 28.738 -0.001 0.000 1.264 135 Q HN 0.511 nan 8.270 nan 0.000 0.446 136 F N 3.209 123.076 119.950 -0.138 0.000 2.325 136 F HA 0.412 4.939 4.527 0.000 0.000 0.369 136 F C -0.596 175.146 175.800 -0.098 0.000 1.095 136 F CA -0.647 57.252 58.000 -0.167 0.000 1.082 136 F CB 0.990 39.836 39.000 -0.257 0.000 1.289 136 F HN 0.380 nan 8.300 nan 0.000 0.462 137 L N 5.822 127.067 121.223 0.036 0.000 2.329 137 L HA 0.567 4.907 4.340 0.000 0.000 0.279 137 L C -2.359 174.573 176.870 0.104 0.000 1.014 137 L CA -2.170 52.698 54.840 0.046 0.000 0.814 137 L CB 2.067 44.125 42.059 -0.002 0.000 1.257 137 L HN 0.266 nan 8.230 nan 0.000 0.424 138 P HA 0.133 nan 4.420 nan 0.000 0.285 138 P C -1.162 176.234 177.300 0.161 0.000 1.259 138 P CA -0.189 62.962 63.100 0.084 0.000 0.794 138 P CB 0.775 32.483 31.700 0.015 0.000 0.940 139 Y N 0.994 121.276 120.300 -0.030 0.000 2.715 139 Y HA 0.668 5.218 4.550 0.000 0.000 0.255 139 Y C 0.484 176.379 175.900 -0.009 0.000 1.139 139 Y CA -0.820 57.265 58.100 -0.024 0.000 1.151 139 Y CB -0.042 38.399 38.460 -0.032 0.000 1.201 139 Y HN 0.381 nan 8.280 nan 0.000 0.556 140 G N 0.641 109.352 108.800 -0.148 0.000 3.259 140 G HA2 0.624 4.584 3.960 0.000 0.000 0.178 140 G HA3 0.624 4.584 3.960 0.000 0.000 0.178 140 G C -1.005 173.852 174.900 -0.071 0.000 1.129 140 G CA -0.429 44.578 45.100 -0.155 0.000 0.816 140 G HN 0.418 nan 8.290 nan 0.000 0.634 141 S N -0.618 115.040 115.700 -0.070 0.000 2.627 141 S HA 0.629 5.099 4.470 0.000 0.000 0.283 141 S C -2.257 172.317 174.600 -0.044 0.000 1.127 141 S CA -0.965 57.210 58.200 -0.042 0.000 0.863 141 S CB 2.635 65.818 63.200 -0.028 0.000 1.121 141 S HN 0.369 nan 8.310 nan 0.000 0.479 142 P HA -0.056 nan 4.420 nan 0.000 0.228 142 P C 0.548 177.832 177.300 -0.027 0.000 1.151 142 P CA 1.071 64.153 63.100 -0.029 0.000 0.770 142 P CB 0.063 31.750 31.700 -0.022 0.000 0.786 143 E N -0.025 120.160 120.200 -0.025 0.000 2.166 143 E HA 0.029 4.379 4.350 0.000 0.000 0.192 143 E C 0.493 177.078 176.600 -0.025 0.000 0.967 143 E CA 0.499 56.887 56.400 -0.021 0.000 0.840 143 E CB 0.109 29.799 29.700 -0.016 0.000 0.795 143 E HN 0.225 nan 8.360 nan 0.000 0.470 144 E N 1.597 121.777 120.200 -0.034 0.000 3.651 144 E HA 0.194 4.544 4.350 0.000 0.000 0.220 144 E C -2.534 174.021 176.600 -0.075 0.000 1.222 144 E CA -1.719 54.657 56.400 -0.041 0.000 1.114 144 E CB 1.132 30.813 29.700 -0.031 0.000 1.278 144 E HN 0.160 nan 8.360 nan 0.000 0.412 145 P HA 0.149 nan 4.420 nan 0.000 0.268 145 P C -0.266 176.915 177.300 -0.198 0.000 1.205 145 P CA -0.073 62.955 63.100 -0.120 0.000 0.771 145 P CB 1.151 32.803 31.700 -0.080 0.000 0.858 146 L N 2.342 123.353 121.223 -0.353 0.000 2.439 146 L HA 0.381 4.721 4.340 0.000 0.000 0.270 146 L C 0.015 176.558 176.870 -0.544 0.000 0.972 146 L CA -0.325 54.110 54.840 -0.675 0.000 0.836 146 L CB 2.258 43.435 42.059 -1.470 0.000 1.255 146 L HN 0.249 nan 8.230 nan 0.000 0.404 147 T N 0.678 115.123 114.554 -0.181 0.000 2.823 147 T HA 0.586 4.936 4.350 0.000 0.000 0.279 147 T C 0.045 174.870 174.700 0.209 0.000 0.998 147 T CA -0.638 61.499 62.100 0.062 0.000 0.994 147 T CB 1.857 70.735 68.868 0.018 0.000 0.960 147 T HN 0.674 nan 8.240 nan 0.000 0.448 151 F N 3.661 123.250 119.950 -0.602 0.000 2.553 151 F HA 0.489 5.016 4.527 0.000 0.000 0.356 151 F C 1.312 176.763 175.800 -0.582 0.000 1.142 151 F CA 0.395 58.144 58.000 -0.419 0.000 1.322 151 F CB 0.134 39.110 39.000 -0.041 0.000 1.126 151 F HN 0.546 nan 8.300 nan 0.000 0.599 152 G N 2.002 110.804 108.800 0.003 0.000 2.521 152 G HA2 0.472 4.432 3.960 0.000 0.000 0.323 152 G HA3 0.472 4.432 3.960 0.000 0.000 0.323 152 G C -1.993 172.929 174.900 0.036 0.000 1.211 152 G CA -1.293 43.789 45.100 -0.031 0.000 0.979 152 G HN 0.386 nan 8.290 nan 0.000 0.490 153 P HA -0.107 nan 4.420 nan 0.000 0.217 153 P C 1.283 178.560 177.300 -0.038 0.000 1.150 153 P CA 1.070 64.154 63.100 -0.026 0.000 0.832 153 P CB 0.309 31.996 31.700 -0.023 0.000 0.787 154 K N -0.273 120.159 120.400 0.054 0.000 1.984 154 K HA -0.114 4.206 4.320 0.000 0.000 0.209 154 K C 2.176 178.855 176.600 0.132 0.000 1.046 154 K CA 1.052 57.410 56.287 0.118 0.000 0.934 154 K CB -1.542 31.124 32.500 0.276 0.000 0.717 154 K HN 0.170 nan 8.250 nan 0.000 0.438 155 F N 1.839 121.829 119.950 0.066 0.000 2.202 155 F HA -0.221 4.306 4.527 0.000 0.000 0.301 155 F C 2.013 177.782 175.800 -0.052 0.000 1.082 155 F CA 0.856 58.880 58.000 0.041 0.000 1.313 155 F CB -0.101 38.950 39.000 0.086 0.000 1.024 155 F HN -0.097 nan 8.300 nan 0.000 0.495 156 L N 0.443 121.672 121.223 0.011 0.000 2.005 156 L HA -0.030 4.310 4.340 0.000 0.000 0.207 156 L C 2.585 179.407 176.870 -0.080 0.000 1.072 156 L CA 2.138 56.951 54.840 -0.044 0.000 0.744 156 L CB -1.482 40.569 42.059 -0.013 0.000 0.895 156 L HN 0.187 nan 8.230 nan 0.000 0.433 157 A N -2.069 120.628 122.820 -0.207 0.000 1.930 157 A HA -0.147 4.173 4.320 0.000 0.000 0.215 157 A C 2.058 179.496 177.584 -0.243 0.000 1.176 157 A CA 1.158 53.045 52.037 -0.251 0.000 0.632 157 A CB -0.655 18.098 19.000 -0.411 0.000 0.819 157 A HN 0.596 nan 8.150 nan 0.000 0.445 158 H N -0.552 118.472 119.070 -0.075 0.000 2.525 158 H HA 0.133 4.690 4.556 0.000 0.000 0.275 158 H C 1.209 176.421 175.328 -0.193 0.000 0.984 158 H CA 1.176 57.166 56.048 -0.097 0.000 1.264 158 H CB 0.251 29.976 29.762 -0.063 0.000 1.432 158 H HN 0.347 nan 8.280 nan 0.000 0.549 159 K N 0.232 120.457 120.400 -0.292 0.000 2.365 159 K HA 0.233 4.553 4.320 0.000 0.000 0.195 159 K C 1.988 178.294 176.600 -0.490 0.000 1.079 159 K CA 0.174 56.153 56.287 -0.514 0.000 0.979 159 K CB 0.880 32.712 32.500 -1.113 0.000 0.929 159 K HN 0.209 nan 8.250 nan 0.000 0.523 160 L N -1.260 119.718 121.223 -0.408 0.000 2.445 160 L HA 0.172 4.512 4.340 0.000 0.000 0.207 160 L C 0.784 177.555 176.870 -0.165 0.000 1.053 160 L CA 0.484 55.161 54.840 -0.271 0.000 0.841 160 L CB 0.006 41.952 42.059 -0.187 0.000 1.074 160 L HN -0.041 nan 8.230 nan 0.000 0.479 161 Y N 1.363 121.587 120.300 -0.126 0.000 2.681 161 Y HA 0.102 4.652 4.550 0.000 0.000 0.267 161 Y C 2.168 178.032 175.900 -0.061 0.000 1.166 161 Y CA -0.865 57.197 58.100 -0.063 0.000 1.209 161 Y CB -0.182 38.258 38.460 -0.033 0.000 1.161 161 Y HN 0.190 nan 8.280 nan 0.000 0.534 162 Q N 0.475 120.302 119.800 0.045 0.000 2.297 162 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 162 Q C 0.653 176.672 176.000 0.033 0.000 0.981 162 Q CA 1.796 57.621 55.803 0.036 0.000 0.876 162 Q CB -0.219 28.531 28.738 0.020 0.000 0.921 162 Q HN 0.586 nan 8.270 nan 0.000 0.446 163 L N 0.216 121.450 121.223 0.018 0.000 2.808 163 L HA 0.286 4.626 4.340 0.000 0.000 0.246 163 L C 0.263 177.146 176.870 0.021 0.000 1.153 163 L CA -0.629 54.218 54.840 0.011 0.000 0.956 163 L CB 0.818 42.870 42.059 -0.011 0.000 1.270 163 L HN 0.100 nan 8.230 nan 0.000 0.528 164 C N 0.317 119.654 119.300 0.061 0.000 2.382 164 C HA 0.417 4.877 4.460 0.000 0.000 0.363 164 C C 1.424 176.475 174.990 0.101 0.000 1.213 164 C CA -0.834 58.242 59.018 0.097 0.000 2.363 164 C CB 1.359 29.232 27.740 0.223 0.000 2.397 164 C HN 0.528 nan 8.230 nan 0.000 0.573 165 S N 2.638 118.393 115.700 0.093 0.000 2.596 165 S HA 0.170 4.641 4.470 0.000 0.000 0.260 165 S C -1.508 173.135 174.600 0.071 0.000 1.336 165 S CA -0.490 57.753 58.200 0.070 0.000 0.993 165 S CB 0.161 63.400 63.200 0.065 0.000 0.923 165 S HN 0.695 nan 8.310 nan 0.000 0.567 166 P HA -0.049 nan 4.420 nan 0.000 0.219 166 P C 0.833 178.141 177.300 0.014 0.000 1.150 166 P CA 1.084 64.194 63.100 0.016 0.000 0.814 166 P CB -0.020 31.685 31.700 0.007 0.000 0.787 167 E N 0.608 120.829 120.200 0.036 0.000 2.038 167 E HA -0.180 4.170 4.350 0.000 0.000 0.195 167 E C 1.913 178.549 176.600 0.060 0.000 1.000 167 E CA 1.392 57.815 56.400 0.038 0.000 0.803 167 E CB -1.065 28.671 29.700 0.061 0.000 0.750 167 E HN 0.236 nan 8.360 nan 0.000 0.448 168 D N 0.009 120.487 120.400 0.130 0.000 2.149 168 D HA -0.151 4.489 4.640 0.000 0.000 0.198 168 D C 1.931 178.293 176.300 0.104 0.000 0.990 168 D CA 0.687 54.823 54.000 0.227 0.000 0.839 168 D CB -0.222 40.773 40.800 0.326 0.000 0.948 168 D HN 0.080 nan 8.370 nan 0.000 0.460 169 L N 1.185 122.398 121.223 -0.017 0.000 1.988 169 L HA -0.047 4.293 4.340 0.000 0.000 0.207 169 L C 2.190 178.939 176.870 -0.203 0.000 1.071 169 L CA 2.079 56.771 54.840 -0.248 0.000 0.744 169 L CB -1.144 40.816 42.059 -0.166 0.000 0.893 169 L HN -0.025 nan 8.230 nan 0.000 0.433 170 A N -0.451 122.301 122.820 -0.113 0.000 1.948 170 A HA -0.241 4.079 4.320 0.000 0.000 0.220 170 A C 2.285 179.787 177.584 -0.135 0.000 1.177 170 A CA 2.135 54.108 52.037 -0.108 0.000 0.636 170 A CB -1.134 17.823 19.000 -0.073 0.000 0.815 170 A HN 0.557 nan 8.150 nan 0.000 0.449 171 L N -0.371 120.777 121.223 -0.126 0.000 2.017 171 L HA -0.050 4.290 4.340 0.000 0.000 0.208 171 L C 2.678 179.377 176.870 -0.286 0.000 1.073 171 L CA 2.227 56.947 54.840 -0.201 0.000 0.745 171 L CB -0.957 41.021 42.059 -0.136 0.000 0.894 171 L HN 0.352 nan 8.230 nan 0.000 0.432 172 A N -0.515 122.201 122.820 -0.174 0.000 1.851 172 A HA -0.255 4.065 4.320 0.000 0.000 0.216 172 A C 2.415 179.906 177.584 -0.155 0.000 1.195 172 A CA 2.499 54.474 52.037 -0.104 0.000 0.622 172 A CB -1.437 17.420 19.000 -0.237 0.000 0.831 172 A HN 0.675 nan 8.150 nan 0.000 0.444 173 S N 0.123 115.717 115.700 -0.175 0.000 2.493 173 S HA -0.136 4.334 4.470 0.000 0.000 0.243 173 S C 1.664 176.206 174.600 -0.096 0.000 0.991 173 S CA 1.688 59.818 58.200 -0.117 0.000 0.957 173 S CB -0.682 62.451 63.200 -0.111 0.000 0.756 173 S HN 1.048 nan 8.310 nan 0.000 0.521 174 S N -0.233 115.374 115.700 -0.156 0.000 2.540 174 S HA 0.387 4.857 4.470 0.000 0.000 0.218 174 S C 1.189 175.669 174.600 -0.200 0.000 0.977 174 S CA -0.385 57.722 58.200 -0.156 0.000 0.918 174 S CB -0.193 62.902 63.200 -0.175 0.000 0.806 174 S HN 0.532 nan 8.310 nan 0.000 0.496 175 L N 1.109 122.186 121.223 -0.243 0.000 2.730 175 L HA 0.368 4.708 4.340 0.000 0.000 0.236 175 L C 0.466 177.346 176.870 0.017 0.000 1.061 175 L CA 0.011 54.701 54.840 -0.250 0.000 0.898 175 L CB 0.506 42.081 42.059 -0.806 0.000 1.270 175 L HN 0.290 nan 8.230 nan 0.000 0.500 176 V N 0.503 120.453 119.914 0.060 0.000 2.843 176 V HA 0.037 4.157 4.120 0.000 0.000 0.305 176 V C -0.073 176.166 176.094 0.243 0.000 1.120 176 V CA -0.082 62.286 62.300 0.114 0.000 1.254 176 V CB -0.045 31.794 31.823 0.028 0.000 0.901 176 V HN 0.302 nan 8.190 nan 0.000 0.503 177 R N 4.200 124.845 120.500 0.242 0.000 2.837 177 R HA 0.594 4.934 4.340 0.000 0.000 0.271 177 R C -2.769 173.657 176.300 0.210 0.000 0.993 177 R CA -2.049 54.162 56.100 0.186 0.000 0.931 177 R CB 2.255 32.604 30.300 0.082 0.000 1.206 177 R HN 0.579 nan 8.270 nan 0.000 0.474 178 P HA 0.015 nan 4.420 nan 0.000 0.269 178 P C -0.699 176.535 177.300 -0.110 0.000 1.209 178 P CA 0.200 63.285 63.100 -0.024 0.000 0.776 178 P CB 1.453 32.950 31.700 -0.339 0.000 0.876 179 S N 0.816 116.402 115.700 -0.190 0.000 3.081 179 S HA 0.751 5.221 4.470 0.000 0.000 0.316 179 S C -0.788 173.592 174.600 -0.367 0.000 1.089 179 S CA -0.389 57.657 58.200 -0.255 0.000 0.897 179 S CB 1.103 64.191 63.200 -0.187 0.000 1.358 179 S HN 0.627 nan 8.310 nan 0.000 0.678 180 S N -0.913 114.501 115.700 -0.476 0.000 2.595 180 S HA 0.501 4.971 4.470 0.000 0.000 0.270 180 S C -1.032 173.226 174.600 -0.571 0.000 1.145 180 S CA -0.563 57.273 58.200 -0.606 0.000 0.825 180 S CB 0.578 63.198 63.200 -0.966 0.000 1.107 180 S HN 0.549 nan 8.310 nan 0.000 0.461 181 L N 2.113 123.107 121.223 -0.381 0.000 2.693 181 L HA 0.472 4.812 4.340 0.000 0.000 0.235 181 L C -0.246 176.649 176.870 0.042 0.000 1.127 181 L CA -0.103 54.686 54.840 -0.084 0.000 0.914 181 L CB -0.334 41.738 42.059 0.021 0.000 1.193 181 L HN 0.748 nan 8.230 nan 0.000 0.502 185 D N 0.753 121.254 120.400 0.168 0.000 2.117 185 D HA -0.056 4.585 4.640 0.000 0.000 0.198 185 D C 1.602 178.032 176.300 0.216 0.000 0.982 185 D CA 1.197 55.316 54.000 0.199 0.000 0.828 185 D CB 0.143 41.099 40.800 0.260 0.000 0.967 185 D HN 0.178 nan 8.370 nan 0.000 0.464 186 L N 0.182 121.549 121.223 0.241 0.000 2.395 186 L HA 0.012 4.352 4.340 0.000 0.000 0.218 186 L C 2.360 179.296 176.870 0.111 0.000 1.130 186 L CA 0.850 55.825 54.840 0.224 0.000 0.826 186 L CB -0.346 41.876 42.059 0.271 0.000 0.941 186 L HN 0.153 nan 8.230 nan 0.000 0.451 187 S N -0.387 115.367 115.700 0.090 0.000 2.470 187 S HA -0.070 4.400 4.470 0.000 0.000 0.225 187 S C 1.283 175.889 174.600 0.010 0.000 1.006 187 S CA 0.213 58.449 58.200 0.060 0.000 0.934 187 S CB -0.134 63.100 63.200 0.057 0.000 0.778 187 S HN 0.380 nan 8.310 nan 0.000 0.517 188 K N 1.935 122.325 120.400 -0.016 0.000 2.965 188 K HA 0.704 5.024 4.320 0.000 0.000 0.216 188 K C -0.345 176.156 176.600 -0.164 0.000 1.164 188 K CA 0.011 56.261 56.287 -0.061 0.000 1.153 188 K CB 0.686 33.166 32.500 -0.033 0.000 1.045 188 K HN 0.412 nan 8.250 nan 0.000 0.460 189 A N 0.884 123.556 122.820 -0.246 0.000 2.569 189 A HA 0.400 4.720 4.320 0.000 0.000 0.292 189 A C -1.747 175.551 177.584 -0.476 0.000 1.032 189 A CA -0.917 50.831 52.037 -0.482 0.000 0.669 189 A CB 1.054 19.458 19.000 -0.995 0.000 1.290 189 A HN 0.133 nan 8.150 nan 0.000 0.422 190 K N 1.324 121.450 120.400 -0.456 0.000 2.526 190 K HA 0.511 4.831 4.320 0.000 0.000 0.214 190 K C -0.817 175.552 176.600 -0.386 0.000 1.088 190 K CA -0.232 55.866 56.287 -0.315 0.000 1.058 190 K CB -0.576 31.822 32.500 -0.171 0.000 1.653 190 K HN 0.586 nan 8.250 nan 0.000 0.521 191 Y N 0.876 120.872 120.300 -0.507 0.000 2.639 191 Y HA 0.062 4.612 4.550 0.000 0.000 0.297 191 Y C -0.200 175.250 175.900 -0.750 0.000 1.151 191 Y CA 0.439 58.126 58.100 -0.688 0.000 1.335 191 Y CB -0.105 37.799 38.460 -0.926 0.000 0.994 191 Y HN 0.218 nan 8.280 nan 0.000 0.548 192 F N -1.011 118.953 119.950 0.024 0.000 2.532 192 F HA 0.552 5.080 4.527 0.000 0.000 0.321 192 F C 0.299 176.097 175.800 -0.004 0.000 1.089 192 F CA -1.924 56.026 58.000 -0.083 0.000 0.926 192 F CB 1.359 40.056 39.000 -0.505 0.000 1.168 192 F HN -0.335 nan 8.300 nan 0.000 0.459 193 T N -2.741 111.983 114.554 0.284 0.000 2.916 193 T HA 0.413 4.763 4.350 0.000 0.000 0.292 193 T C 0.027 174.884 174.700 0.261 0.000 1.064 193 T CA -0.725 61.495 62.100 0.201 0.000 1.011 193 T CB 1.859 70.803 68.868 0.127 0.000 1.152 193 T HN 0.369 nan 8.240 nan 0.000 0.510 194 D N 0.488 120.987 120.400 0.165 0.000 2.149 194 D HA 0.010 4.651 4.640 0.000 0.000 0.201 194 D C 1.614 177.975 176.300 0.101 0.000 0.972 194 D CA 0.861 54.944 54.000 0.138 0.000 0.835 194 D CB -0.104 40.739 40.800 0.072 0.000 0.966 194 D HN 0.683 nan 8.370 nan 0.000 0.476 195 E N 0.096 120.348 120.200 0.086 0.000 2.150 195 E HA -0.018 4.332 4.350 0.000 0.000 0.193 195 E C 1.842 178.484 176.600 0.069 0.000 0.985 195 E CA 0.832 57.269 56.400 0.061 0.000 0.814 195 E CB 0.145 29.874 29.700 0.048 0.000 0.752 195 E HN 0.259 nan 8.360 nan 0.000 0.466 196 R N -0.992 119.575 120.500 0.112 0.000 2.009 196 R HA 0.176 4.516 4.340 0.000 0.000 0.206 196 R C 2.191 178.575 176.300 0.140 0.000 1.356 196 R CA 0.537 56.706 56.100 0.117 0.000 1.088 196 R CB -0.762 29.617 30.300 0.132 0.000 0.959 196 R HN 0.164 nan 8.270 nan 0.000 0.469 197 F N 1.792 121.795 119.950 0.089 0.000 2.134 197 F HA -0.026 4.501 4.527 0.000 0.000 0.299 197 F C 1.800 177.631 175.800 0.052 0.000 1.097 197 F CA 1.862 59.916 58.000 0.090 0.000 1.264 197 F CB -0.455 38.639 39.000 0.155 0.000 1.001 197 F HN 0.087 nan 8.300 nan 0.000 0.479 198 G N -0.963 107.806 108.800 -0.052 0.000 2.744 198 G HA2 -0.106 3.854 3.960 0.000 0.000 0.211 198 G HA3 -0.106 3.854 3.960 0.000 0.000 0.211 198 G C 1.408 176.198 174.900 -0.184 0.000 1.143 198 G CA 0.577 45.548 45.100 -0.215 0.000 0.788 198 G HN 0.495 nan 8.290 nan 0.000 0.534 199 S N -0.383 115.246 115.700 -0.119 0.000 2.631 199 S HA 0.291 4.761 4.470 0.000 0.000 0.217 199 S C 0.434 174.969 174.600 -0.107 0.000 0.958 199 S CA -0.357 57.795 58.200 -0.079 0.000 0.920 199 S CB 0.306 63.492 63.200 -0.024 0.000 0.776 199 S HN -0.058 nan 8.310 nan 0.000 0.517 200 V N 3.143 122.944 119.914 -0.188 0.000 2.439 200 V HA 0.285 4.406 4.120 0.000 0.000 0.282 200 V C 0.142 176.129 176.094 -0.179 0.000 1.039 200 V CA -1.003 61.193 62.300 -0.173 0.000 0.913 200 V CB 1.189 32.893 31.823 -0.198 0.000 0.983 200 V HN 0.284 nan 8.190 nan 0.000 0.460 201 K N 5.537 125.840 120.400 -0.160 0.000 2.402 201 K HA 0.117 4.437 4.320 0.000 0.000 0.279 201 K C 0.075 176.607 176.600 -0.113 0.000 1.082 201 K CA 0.391 56.570 56.287 -0.179 0.000 1.080 201 K CB 0.038 32.360 32.500 -0.296 0.000 0.899 201 K HN 0.529 nan 8.250 nan 0.000 0.469 202 R N 1.774 122.229 120.500 -0.075 0.000 2.265 202 R HA 0.373 4.714 4.340 0.000 0.000 0.319 202 R C -0.347 175.991 176.300 0.063 0.000 1.006 202 R CA -0.656 55.470 56.100 0.043 0.000 0.880 202 R CB 1.215 31.516 30.300 0.001 0.000 1.077 202 R HN 0.190 nan 8.270 nan 0.000 0.454 203 V N 3.859 123.857 119.914 0.140 0.000 2.604 203 V HA 0.305 4.425 4.120 0.000 0.000 0.305 203 V C -1.263 174.962 176.094 0.219 0.000 1.043 203 V CA -0.862 61.506 62.300 0.112 0.000 0.888 203 V CB 1.807 33.648 31.823 0.030 0.000 0.995 203 V HN 0.611 nan 8.190 nan 0.000 0.429 204 Y N 4.787 125.131 120.300 0.073 0.000 2.331 204 Y HA 0.638 5.188 4.550 0.000 0.000 0.334 204 Y C -0.319 175.613 175.900 0.053 0.000 0.960 204 Y CA -0.728 57.425 58.100 0.089 0.000 1.130 204 Y CB 1.435 39.912 38.460 0.028 0.000 1.164 204 Y HN 0.536 nan 8.280 nan 0.000 0.458 205 I N 6.939 127.395 120.570 -0.190 0.000 2.331 205 I HA 0.314 4.484 4.170 0.000 0.000 0.292 205 I C -0.707 175.390 176.117 -0.033 0.000 0.998 205 I CA -0.876 60.388 61.300 -0.060 0.000 1.267 205 I CB 1.130 39.081 38.000 -0.082 0.000 1.386 205 I HN 0.275 nan 8.210 nan 0.000 0.476 206 V N 5.861 125.863 119.914 0.146 0.000 2.439 206 V HA 0.231 4.351 4.120 0.000 0.000 0.282 206 V C -0.202 175.940 176.094 0.081 0.000 1.039 206 V CA -0.472 61.946 62.300 0.197 0.000 0.913 206 V CB 1.516 33.456 31.823 0.194 0.000 0.983 206 V HN 0.790 nan 8.190 nan 0.000 0.460 207 C N 3.965 123.306 119.300 0.068 0.000 2.271 207 C HA 0.351 4.811 4.460 0.000 0.000 0.323 207 C C 1.903 176.917 174.990 0.040 0.000 1.245 207 C CA 0.007 59.039 59.018 0.022 0.000 1.548 207 C CB 0.542 28.270 27.740 -0.020 0.000 2.214 207 C HN 1.081 nan 8.230 nan 0.000 0.477 208 T N -0.477 114.095 114.554 0.030 0.000 2.812 208 T HA -0.096 4.254 4.350 0.000 0.000 0.264 208 T C 1.028 175.741 174.700 0.022 0.000 1.042 208 T CA 1.316 63.434 62.100 0.031 0.000 1.140 208 T CB -0.083 68.798 68.868 0.023 0.000 0.870 208 T HN 0.666 nan 8.240 nan 0.000 0.445 209 E N 2.063 122.268 120.200 0.009 0.000 2.416 209 E HA 0.117 4.467 4.350 0.000 0.000 0.189 209 E C 0.110 176.710 176.600 -0.001 0.000 1.091 209 E CA -0.046 56.355 56.400 0.001 0.000 0.889 209 E CB -0.437 29.258 29.700 -0.009 0.000 1.015 209 E HN 0.608 nan 8.360 nan 0.000 0.479 210 D N 1.279 121.688 120.400 0.016 0.000 2.425 210 D HA 0.010 4.650 4.640 0.000 0.000 0.247 210 D C 0.657 176.962 176.300 0.008 0.000 1.147 210 D CA 0.277 54.296 54.000 0.032 0.000 0.879 210 D CB 0.909 41.757 40.800 0.080 0.000 1.179 210 D HN -0.093 nan 8.370 nan 0.000 0.456 211 K N 1.895 122.267 120.400 -0.047 0.000 2.399 211 K HA 0.119 4.439 4.320 0.000 0.000 0.196 211 K C 1.748 178.258 176.600 -0.150 0.000 1.117 211 K CA 0.131 56.362 56.287 -0.093 0.000 0.965 211 K CB 0.504 32.929 32.500 -0.124 0.000 0.983 211 K HN 0.489 nan 8.250 nan 0.000 0.531 212 G N 1.597 110.250 108.800 -0.245 0.000 2.414 212 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 212 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 212 G C 0.750 175.611 174.900 -0.065 0.000 1.188 212 G CA 0.525 45.432 45.100 -0.322 0.000 0.783 212 G HN 0.110 nan 8.290 nan 0.000 0.537 213 I N 3.164 123.742 120.570 0.013 0.000 2.428 213 I HA 0.247 4.417 4.170 0.000 0.000 0.279 213 I C -2.241 173.967 176.117 0.152 0.000 1.040 213 I CA -2.201 59.172 61.300 0.121 0.000 1.171 213 I CB 2.089 40.096 38.000 0.012 0.000 1.312 213 I HN 0.013 nan 8.210 nan 0.000 0.470 214 P HA -0.082 nan 4.420 nan 0.000 0.266 214 P C 0.663 178.056 177.300 0.154 0.000 1.193 214 P CA 0.277 63.442 63.100 0.109 0.000 0.770 214 P CB 1.036 32.777 31.700 0.068 0.000 0.836 215 E N 1.925 122.189 120.200 0.107 0.000 2.147 215 E HA -0.283 4.067 4.350 0.000 0.000 0.199 215 E C 1.241 177.910 176.600 0.115 0.000 1.005 215 E CA 1.743 58.205 56.400 0.104 0.000 0.810 215 E CB -0.045 29.695 29.700 0.068 0.000 0.736 215 E HN 0.451 nan 8.360 nan 0.000 0.460 216 E N 0.030 120.303 120.200 0.121 0.000 2.038 216 E HA -0.199 4.151 4.350 0.000 0.000 0.195 216 E C 1.722 178.447 176.600 0.208 0.000 1.000 216 E CA 1.588 58.069 56.400 0.134 0.000 0.803 216 E CB -0.459 29.309 29.700 0.113 0.000 0.750 216 E HN 0.337 nan 8.360 nan 0.000 0.448 217 F N 1.536 121.545 119.950 0.099 0.000 2.234 217 F HA -0.146 4.382 4.527 0.000 0.000 0.299 217 F C 2.123 178.038 175.800 0.191 0.000 1.087 217 F CA 1.366 59.460 58.000 0.157 0.000 1.340 217 F CB -0.026 39.064 39.000 0.149 0.000 1.031 217 F HN -0.034 nan 8.300 nan 0.000 0.500 218 Q N 0.018 119.938 119.800 0.200 0.000 2.061 218 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 218 Q C 2.283 178.133 176.000 -0.250 0.000 0.984 218 Q CA 1.982 57.798 55.803 0.020 0.000 0.846 218 Q CB -0.256 28.574 28.738 0.153 0.000 0.902 218 Q HN 0.439 nan 8.270 nan 0.000 0.421 219 R N -0.787 119.645 120.500 -0.113 0.000 2.148 219 R HA -0.158 4.182 4.340 0.000 0.000 0.227 219 R C 1.844 178.052 176.300 -0.154 0.000 1.103 219 R CA 1.138 57.145 56.100 -0.155 0.000 0.983 219 R CB -0.343 29.926 30.300 -0.050 0.000 0.874 219 R HN 0.401 nan 8.270 nan 0.000 0.451 220 W N 2.633 123.763 121.300 -0.283 0.000 2.355 220 W HA -0.196 4.464 4.660 0.000 0.000 0.309 220 W C 2.019 178.321 176.519 -0.361 0.000 1.206 220 W CA 1.445 58.615 57.345 -0.292 0.000 1.284 220 W CB -0.041 29.222 29.460 -0.328 0.000 1.145 220 W HN 0.027 nan 8.180 nan 0.000 0.502 221 Q N 0.118 119.749 119.800 -0.281 0.000 2.096 221 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 221 Q C 2.233 177.967 176.000 -0.443 0.000 0.982 221 Q CA 2.149 57.737 55.803 -0.359 0.000 0.850 221 Q CB -0.630 27.963 28.738 -0.241 0.000 0.901 221 Q HN 0.430 nan 8.270 nan 0.000 0.422 222 I N 1.455 121.730 120.570 -0.491 0.000 2.118 222 I HA -0.304 3.866 4.170 0.000 0.000 0.241 222 I C 1.563 177.490 176.117 -0.317 0.000 1.070 222 I CA 1.348 62.402 61.300 -0.410 0.000 1.327 222 I CB -0.324 37.439 38.000 -0.395 0.000 1.034 222 I HN 0.165 nan 8.210 nan 0.000 0.405 223 D N 0.122 120.320 120.400 -0.336 0.000 2.310 223 D HA -0.151 4.489 4.640 0.000 0.000 0.212 223 D C 1.797 177.874 176.300 -0.371 0.000 0.965 223 D CA 0.690 54.510 54.000 -0.300 0.000 0.879 223 D CB -0.499 40.140 40.800 -0.269 0.000 0.921 223 D HN 0.430 nan 8.370 nan 0.000 0.510 224 N N 0.250 118.629 118.700 -0.536 0.000 2.333 224 N HA -0.072 4.669 4.740 0.000 0.000 0.178 224 N C 1.240 176.596 175.510 -0.257 0.000 1.018 224 N CA 0.628 53.359 53.050 -0.531 0.000 0.882 224 N CB 0.404 38.332 38.487 -0.932 0.000 0.984 224 N HN 0.086 nan 8.380 nan 0.000 0.434 225 I N -0.440 119.999 120.570 -0.219 0.000 3.971 225 I HA 0.336 4.506 4.170 0.000 0.000 0.303 225 I C 0.845 176.891 176.117 -0.118 0.000 1.233 225 I CA 0.649 61.879 61.300 -0.116 0.000 1.346 225 I CB 0.355 38.311 38.000 -0.073 0.000 1.273 225 I HN 0.124 nan 8.210 nan 0.000 0.448 226 G N 1.368 110.077 108.800 -0.152 0.000 2.692 226 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 226 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 226 G C -0.754 174.082 174.900 -0.106 0.000 1.243 226 G CA -0.544 44.481 45.100 -0.124 0.000 0.782 226 G HN 0.795 nan 8.290 nan 0.000 0.625 227 V N -2.311 117.553 119.914 -0.082 0.000 3.114 227 V HA 0.874 4.994 4.120 0.000 0.000 0.308 227 V C 0.912 176.977 176.094 -0.048 0.000 1.168 227 V CA 0.338 62.607 62.300 -0.053 0.000 1.015 227 V CB 1.318 33.138 31.823 -0.006 0.000 1.050 227 V HN 1.286 nan 8.190 nan 0.000 0.433 228 T N 0.654 115.177 114.554 -0.051 0.000 2.951 228 T HA 0.140 4.490 4.350 0.000 0.000 0.268 228 T C 0.412 175.086 174.700 -0.045 0.000 1.073 228 T CA 1.491 63.553 62.100 -0.062 0.000 1.134 228 T CB -0.229 68.578 68.868 -0.101 0.000 0.884 228 T HN 0.749 nan 8.240 nan 0.000 0.479 229 E N -0.250 119.937 120.200 -0.022 0.000 2.335 229 E HA 0.581 4.931 4.350 0.000 0.000 0.280 229 E C -1.689 174.933 176.600 0.038 0.000 0.918 229 E CA -0.476 55.921 56.400 -0.004 0.000 0.765 229 E CB 2.241 31.930 29.700 -0.019 0.000 1.218 229 E HN 0.098 nan 8.360 nan 0.000 0.425 230 A N 4.894 127.738 122.820 0.040 0.000 2.431 230 A HA 0.493 4.813 4.320 0.000 0.000 0.318 230 A C -0.338 177.290 177.584 0.073 0.000 1.330 230 A CA -0.584 51.502 52.037 0.081 0.000 0.804 230 A CB 0.047 19.071 19.000 0.041 0.000 1.135 230 A HN 0.325 nan 8.150 nan 0.000 0.483 231 I N 0.945 121.566 120.570 0.086 0.000 2.612 231 I HA 0.433 4.603 4.170 0.000 0.000 0.295 231 I C 0.553 176.714 176.117 0.073 0.000 1.011 231 I CA -0.230 61.105 61.300 0.058 0.000 1.326 231 I CB 1.278 39.300 38.000 0.036 0.000 1.427 231 I HN 0.785 nan 8.210 nan 0.000 0.537 232 E N 4.963 125.193 120.200 0.049 0.000 2.263 232 E HA 0.484 4.834 4.350 0.000 0.000 0.268 232 E C -1.590 175.026 176.600 0.026 0.000 0.884 232 E CA -0.528 55.901 56.400 0.048 0.000 0.766 232 E CB 1.830 31.557 29.700 0.045 0.000 1.196 232 E HN 0.485 nan 8.360 nan 0.000 0.416 233 I N 4.415 124.997 120.570 0.019 0.000 2.337 233 I HA 0.223 4.394 4.170 0.000 0.000 0.285 233 I C -0.193 175.926 176.117 0.003 0.000 1.041 233 I CA -0.846 60.456 61.300 0.003 0.000 1.199 233 I CB 0.954 38.947 38.000 -0.013 0.000 1.370 233 I HN 0.299 nan 8.210 nan 0.000 0.470 234 K N 4.643 125.046 120.400 0.005 0.000 2.298 234 K HA 0.489 4.809 4.320 0.000 0.000 0.280 234 K C 0.888 177.486 176.600 -0.003 0.000 1.032 234 K CA 0.748 57.038 56.287 0.005 0.000 0.958 234 K CB 0.866 33.370 32.500 0.007 0.000 0.978 234 K HN 0.735 nan 8.250 nan 0.000 0.472 235 G N 1.717 110.515 108.800 -0.003 0.000 2.195 235 G HA2 -0.209 3.752 3.960 0.000 0.000 0.246 235 G HA3 -0.209 3.752 3.960 0.000 0.000 0.246 235 G C 0.053 174.943 174.900 -0.017 0.000 0.984 235 G CA 0.062 45.157 45.100 -0.008 0.000 0.633 235 G HN 0.928 nan 8.290 nan 0.000 0.525 236 A N 0.789 123.595 122.820 -0.022 0.000 2.309 236 A HA 0.647 4.967 4.320 0.000 0.000 0.298 236 A C 0.495 178.054 177.584 -0.040 0.000 1.165 236 A CA 0.485 52.498 52.037 -0.040 0.000 0.821 236 A CB 0.588 19.558 19.000 -0.050 0.000 1.102 236 A HN 0.695 nan 8.150 nan 0.000 0.500 237 D N 0.769 121.135 120.400 -0.057 0.000 2.469 237 D HA 0.225 4.865 4.640 0.000 0.000 0.278 237 D C 0.519 176.785 176.300 -0.057 0.000 1.231 237 D CA -0.231 53.739 54.000 -0.050 0.000 1.075 237 D CB -0.401 40.361 40.800 -0.062 0.000 1.121 237 D HN 0.636 nan 8.370 nan 0.000 0.571 243 C N -1.022 118.207 119.300 -0.118 0.000 2.551 243 C HA 0.276 4.736 4.460 0.000 0.000 0.277 243 C C 1.040 175.990 174.990 -0.068 0.000 1.349 243 C CA 0.130 59.103 59.018 -0.074 0.000 1.750 243 C CB 0.032 27.729 27.740 -0.072 0.000 2.058 243 C HN 0.372 nan 8.230 nan 0.000 0.518 244 E N 1.246 121.394 120.200 -0.087 0.000 3.858 244 E HA 0.203 4.553 4.350 0.000 0.000 0.208 244 E C -1.749 174.806 176.600 -0.075 0.000 1.041 244 E CA -1.289 55.070 56.400 -0.068 0.000 1.368 244 E CB 0.430 30.093 29.700 -0.061 0.000 1.176 244 E HN 0.484 nan 8.360 nan 0.000 0.448 245 P HA -0.189 nan 4.420 nan 0.000 0.215 245 P C 1.338 178.600 177.300 -0.064 0.000 1.153 245 P CA 1.189 64.238 63.100 -0.086 0.000 0.853 245 P CB 0.498 32.134 31.700 -0.107 0.000 0.788 246 Q N 0.341 120.110 119.800 -0.051 0.000 2.096 246 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 246 Q C 2.304 178.283 176.000 -0.036 0.000 0.982 246 Q CA 1.589 57.369 55.803 -0.039 0.000 0.850 246 Q CB -0.387 28.334 28.738 -0.029 0.000 0.901 246 Q HN 0.409 nan 8.270 nan 0.000 0.422 247 K N 0.597 120.977 120.400 -0.034 0.000 2.062 247 K HA -0.041 4.279 4.320 0.000 0.000 0.205 247 K C 2.158 178.740 176.600 -0.031 0.000 1.051 247 K CA 0.592 56.863 56.287 -0.026 0.000 0.941 247 K CB -0.129 32.357 32.500 -0.023 0.000 0.719 247 K HN 0.156 nan 8.250 nan 0.000 0.440 248 L N 1.110 122.308 121.223 -0.041 0.000 2.012 248 L HA -0.271 4.069 4.340 0.000 0.000 0.210 248 L C 2.609 179.446 176.870 -0.056 0.000 1.073 248 L CA 1.511 56.326 54.840 -0.041 0.000 0.748 248 L CB -0.434 41.600 42.059 -0.041 0.000 0.891 248 L HN 0.437 nan 8.230 nan 0.000 0.431 249 C N -0.042 119.215 119.300 -0.071 0.000 2.413 249 C HA -0.188 4.272 4.460 0.000 0.000 0.276 249 C C 3.058 178.000 174.990 -0.080 0.000 1.236 249 C CA 1.085 60.039 59.018 -0.106 0.000 1.735 249 C CB -0.989 26.697 27.740 -0.090 0.000 2.031 249 C HN 0.647 nan 8.230 nan 0.000 0.474 250 A N 0.017 122.813 122.820 -0.040 0.000 1.908 250 A HA -0.115 4.206 4.320 0.000 0.000 0.218 250 A C 2.393 179.981 177.584 0.008 0.000 1.181 250 A CA 2.427 54.459 52.037 -0.010 0.000 0.627 250 A CB -1.093 17.906 19.000 -0.002 0.000 0.818 250 A HN 0.668 nan 8.150 nan 0.000 0.445 251 S N -0.052 115.646 115.700 -0.003 0.000 2.353 251 S HA -0.129 4.341 4.470 0.000 0.000 0.222 251 S C 1.846 176.458 174.600 0.020 0.000 1.035 251 S CA 1.570 59.776 58.200 0.010 0.000 1.025 251 S CB -0.521 62.678 63.200 -0.001 0.000 0.902 251 S HN 0.519 nan 8.310 nan 0.000 0.440 252 L N 1.124 122.341 121.223 -0.010 0.000 2.042 252 L HA -0.102 4.238 4.340 0.000 0.000 0.210 252 L C 2.080 179.005 176.870 0.091 0.000 1.076 252 L CA 1.069 55.924 54.840 0.025 0.000 0.749 252 L CB -0.675 41.295 42.059 -0.148 0.000 0.893 252 L HN 0.301 nan 8.230 nan 0.000 0.432 253 L N -0.626 120.615 121.223 0.031 0.000 2.456 253 L HA -0.140 4.200 4.340 0.000 0.000 0.224 253 L C 2.261 179.277 176.870 0.243 0.000 1.148 253 L CA 0.779 55.684 54.840 0.108 0.000 0.825 253 L CB -0.397 41.704 42.059 0.069 0.000 0.937 253 L HN 0.349 nan 8.230 nan 0.000 0.450 254 E N 0.306 120.620 120.200 0.190 0.000 2.140 254 E HA -0.065 4.286 4.350 0.000 0.000 0.191 254 E C 2.266 178.855 176.600 -0.019 0.000 0.973 254 E CA 0.695 57.230 56.400 0.225 0.000 0.829 254 E CB 0.150 29.919 29.700 0.115 0.000 0.781 254 E HN 0.478 nan 8.360 nan 0.000 0.466 255 I N 1.214 121.793 120.570 0.015 0.000 2.546 255 I HA -0.117 4.053 4.170 0.000 0.000 0.255 255 I C 1.816 177.911 176.117 -0.037 0.000 1.163 255 I CA 0.300 61.572 61.300 -0.046 0.000 1.457 255 I CB -0.015 37.984 38.000 -0.000 0.000 1.092 255 I HN -0.034 nan 8.210 nan 0.000 0.434 256 A N 0.705 123.571 122.820 0.077 0.000 2.426 256 A HA -0.054 4.266 4.320 0.000 0.000 0.247 256 A C 1.098 178.780 177.584 0.163 0.000 1.389 256 A CA 0.776 52.853 52.037 0.068 0.000 1.129 256 A CB -1.210 17.853 19.000 0.105 0.000 0.928 256 A HN 0.759 nan 8.150 nan 0.000 0.557 257 H N -3.115 115.968 119.070 0.021 0.000 1.989 257 H HA -0.013 4.543 4.556 0.000 0.000 0.131 257 H C 1.268 176.622 175.328 0.043 0.000 0.960 257 H CA 0.526 56.585 56.048 0.019 0.000 0.529 257 H CB -0.840 28.941 29.762 0.030 0.000 0.442 257 H HN 0.372 nan 8.280 nan 0.000 0.320 258 K N 0.939 120.902 120.400 -0.730 0.000 1.985 258 K HA -0.110 4.210 4.320 0.000 0.000 0.210 258 K C 0.169 176.735 176.600 -0.056 0.000 1.047 258 K CA 1.532 57.559 56.287 -0.433 0.000 0.932 258 K CB 0.039 32.309 32.500 -0.383 0.000 0.716 258 K HN 0.146 nan 8.250 nan 0.000 0.439 259 Y N 0.000 120.187 120.300 -0.189 0.000 2.660 259 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 259 Y CA 0.000 58.028 58.100 -0.120 0.000 1.940 259 Y CB 0.000 38.392 38.460 -0.114 0.000 1.050 259 Y HN 0.000 nan 8.280 nan 0.000 0.758