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 2uxa_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLR TPVNLAVLKL SEQGVLDKLK DATA SEQUENCE NKWWYDKGEc G 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.631 176.600 0.051 0.000 1.382 2 E CA 0.000 56.446 56.400 0.076 0.000 0.976 2 E CB 0.000 29.734 29.700 0.056 0.000 0.812 3 N N -0.323 118.402 118.700 0.042 0.000 2.742 3 N HA 0.091 4.831 4.740 -0.000 0.000 0.233 3 N C 0.291 175.815 175.510 0.024 0.000 1.033 3 N CA 1.350 54.416 53.050 0.026 0.000 0.993 3 N CB 1.237 39.733 38.487 0.014 0.000 1.544 3 N HN 0.186 nan 8.380 nan 0.000 0.459 4 K N 0.363 120.773 120.400 0.016 0.000 2.203 4 K HA 0.437 4.756 4.320 -0.000 0.000 0.251 4 K C -0.861 175.747 176.600 0.014 0.000 0.944 4 K CA -0.387 55.904 56.287 0.006 0.000 0.829 4 K CB 1.130 33.622 32.500 -0.014 0.000 1.125 4 K HN 0.151 nan 8.250 nan 0.000 0.430 5 T N 2.517 117.082 114.554 0.019 0.000 2.817 5 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 5 T C 0.061 174.761 174.700 0.000 0.000 0.958 5 T CA -0.124 61.998 62.100 0.036 0.000 1.157 5 T CB 0.187 69.073 68.868 0.030 0.000 0.898 5 T HN 0.414 nan 8.240 nan 0.000 0.536 6 V N 5.854 125.762 119.914 -0.010 0.000 2.470 6 V HA 0.096 4.215 4.120 -0.000 0.000 0.276 6 V C 0.541 176.618 176.094 -0.027 0.000 1.040 6 V CA -0.439 61.779 62.300 -0.137 0.000 1.008 6 V CB 0.777 32.293 31.823 -0.511 0.000 0.990 6 V HN 0.637 nan 8.190 nan 0.000 0.477 7 V N 6.685 126.569 119.914 -0.051 0.000 2.461 7 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 7 V C 0.139 176.217 176.094 -0.026 0.000 1.047 7 V CA -0.256 62.036 62.300 -0.014 0.000 0.955 7 V CB 1.454 33.264 31.823 -0.021 0.000 0.988 7 V HN 0.601 nan 8.190 nan 0.000 0.471 8 V N 4.036 123.959 119.914 0.015 0.000 2.417 8 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 8 V C 0.257 176.330 176.094 -0.036 0.000 1.024 8 V CA -0.358 61.939 62.300 -0.005 0.000 0.861 8 V CB 1.916 33.776 31.823 0.060 0.000 0.985 8 V HN 0.912 nan 8.190 nan 0.000 0.436 9 T N 3.603 118.119 114.554 -0.064 0.000 2.799 9 T HA 0.608 4.958 4.350 -0.000 0.000 0.286 9 T C -0.252 174.385 174.700 -0.105 0.000 0.973 9 T CA 0.089 62.140 62.100 -0.083 0.000 1.035 9 T CB 1.176 69.998 68.868 -0.077 0.000 0.932 9 T HN 0.909 nan 8.240 nan 0.000 0.469 10 T N 3.793 118.263 114.554 -0.141 0.000 2.696 10 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 10 T C -1.649 172.925 174.700 -0.210 0.000 1.095 10 T CA -0.664 61.333 62.100 -0.171 0.000 1.026 10 T CB 1.213 69.976 68.868 -0.175 0.000 1.390 10 T HN 0.665 nan 8.240 nan 0.000 0.513 11 I N 1.464 121.897 120.570 -0.228 0.000 2.722 11 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 11 I C -1.345 174.668 176.117 -0.174 0.000 1.161 11 I CA -1.155 59.998 61.300 -0.245 0.000 1.032 11 I CB 1.720 39.468 38.000 -0.420 0.000 1.244 11 I HN 0.550 nan 8.210 nan 0.000 0.421 12 L N 6.264 127.411 121.223 -0.127 0.000 2.342 12 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 12 L C -0.678 176.177 176.870 -0.025 0.000 1.095 12 L CA 0.282 55.081 54.840 -0.069 0.000 0.843 12 L CB 0.236 42.271 42.059 -0.039 0.000 1.201 12 L HN 0.486 nan 8.230 nan 0.000 0.445 13 E N 2.206 122.407 120.200 0.001 0.000 2.349 13 E HA 0.248 4.598 4.350 -0.000 0.000 0.290 13 E C -1.232 175.385 176.600 0.028 0.000 0.901 13 E CA -0.340 56.104 56.400 0.073 0.000 0.800 13 E CB 1.438 31.228 29.700 0.150 0.000 1.303 13 E HN 0.366 nan 8.360 nan 0.000 0.397 14 S N 5.751 121.401 115.700 -0.083 0.000 2.549 14 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 14 S C -1.862 172.182 174.600 -0.927 0.000 1.321 14 S CA -0.773 57.196 58.200 -0.385 0.000 1.054 14 S CB 0.944 64.025 63.200 -0.198 0.000 0.899 14 S HN 0.507 nan 8.310 nan 0.000 0.497 15 P HA 0.200 nan 4.420 nan 0.000 0.259 15 P C -0.118 176.650 177.300 -0.885 0.000 1.530 15 P CA -0.046 62.358 63.100 -1.161 0.000 1.022 15 P CB -0.020 30.869 31.700 -1.351 0.000 1.514 16 Y N 0.000 120.035 120.300 -0.443 0.000 2.206 16 Y HA 0.038 4.587 4.550 -0.000 0.000 0.292 16 Y C 1.390 177.128 175.900 -0.269 0.000 1.123 16 Y CA 0.927 58.883 58.100 -0.240 0.000 1.142 16 Y CB -0.185 38.216 38.460 -0.098 0.000 1.006 16 Y HN -0.255 nan 8.280 nan 0.000 0.518 17 V N 1.346 121.211 119.914 -0.082 0.000 2.655 17 V HA 0.380 4.499 4.120 -0.000 0.000 0.301 17 V C -0.708 175.328 176.094 -0.096 0.000 1.082 17 V CA -0.954 61.276 62.300 -0.118 0.000 0.899 17 V CB 1.732 33.473 31.823 -0.137 0.000 1.014 17 V HN 0.080 nan 8.190 nan 0.000 0.429 18 M N 4.516 124.079 119.600 -0.062 0.000 2.531 18 M HA 0.627 5.107 4.480 -0.000 0.000 0.286 18 M C -0.906 175.438 176.300 0.074 0.000 1.232 18 M CA -0.820 54.476 55.300 -0.008 0.000 0.877 18 M CB 2.439 35.015 32.600 -0.040 0.000 1.726 18 M HN 0.327 nan 8.290 nan 0.000 0.463 19 M N 2.085 121.709 119.600 0.039 0.000 2.268 19 M HA 0.190 4.670 4.480 -0.000 0.000 0.349 19 M C -0.079 176.253 176.300 0.052 0.000 1.485 19 M CA 0.480 55.754 55.300 -0.044 0.000 1.094 19 M CB -0.487 31.965 32.600 -0.248 0.000 1.843 19 M HN 0.569 nan 8.290 nan 0.000 0.460 20 K N 1.477 121.917 120.400 0.068 0.000 2.485 20 K HA -0.071 4.249 4.320 -0.000 0.000 0.277 20 K C 1.301 178.001 176.600 0.168 0.000 0.990 20 K CA 0.158 56.515 56.287 0.117 0.000 0.994 20 K CB 0.891 33.447 32.500 0.093 0.000 0.906 20 K HN 0.541 nan 8.250 nan 0.000 0.488 21 K N 2.747 123.220 120.400 0.122 0.000 2.107 21 K HA -0.189 4.131 4.320 -0.000 0.000 0.211 21 K C 1.084 177.716 176.600 0.052 0.000 1.049 21 K CA 2.358 58.702 56.287 0.095 0.000 0.927 21 K CB -0.555 31.984 32.500 0.064 0.000 0.714 21 K HN 0.889 nan 8.250 nan 0.000 0.452 22 N N -0.197 118.519 118.700 0.027 0.000 2.235 22 N HA -0.029 4.710 4.740 -0.000 0.000 0.209 22 N C 1.188 176.636 175.510 -0.104 0.000 1.122 22 N CA 0.763 53.784 53.050 -0.050 0.000 0.845 22 N CB -0.674 37.799 38.487 -0.023 0.000 1.004 22 N HN 0.816 nan 8.380 nan 0.000 0.499 23 H N -0.366 118.674 119.070 -0.051 0.000 2.437 23 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 23 H C 1.793 177.068 175.328 -0.088 0.000 1.121 23 H CA 2.318 58.307 56.048 -0.098 0.000 1.255 23 H CB -0.717 28.958 29.762 -0.146 0.000 1.366 23 H HN 0.385 nan 8.280 nan 0.000 0.512 24 E N 1.469 121.356 120.200 -0.522 0.000 2.268 24 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 24 E C 1.822 178.339 176.600 -0.138 0.000 0.995 24 E CA 1.342 57.554 56.400 -0.314 0.000 0.836 24 E CB -0.339 29.146 29.700 -0.359 0.000 0.763 24 E HN 0.514 nan 8.360 nan 0.000 0.491 25 M N -0.330 119.198 119.600 -0.120 0.000 2.453 25 M HA 0.404 4.884 4.480 -0.000 0.000 0.239 25 M C -0.140 176.132 176.300 -0.047 0.000 1.151 25 M CA -0.023 55.235 55.300 -0.069 0.000 0.989 25 M CB -0.437 32.125 32.600 -0.062 0.000 1.548 25 M HN 0.171 nan 8.290 nan 0.000 0.479 26 L N -0.777 120.419 121.223 -0.044 0.000 2.323 26 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 26 L C -0.244 176.604 176.870 -0.037 0.000 1.012 26 L CA -0.857 53.963 54.840 -0.033 0.000 0.820 26 L CB 2.048 44.089 42.059 -0.029 0.000 1.334 26 L HN -0.127 nan 8.230 nan 0.000 0.427 27 E N -0.222 119.958 120.200 -0.033 0.000 2.221 27 E HA 0.643 4.992 4.350 -0.000 0.000 0.268 27 E C 0.295 176.875 176.600 -0.034 0.000 0.933 27 E CA 0.725 57.107 56.400 -0.030 0.000 0.809 27 E CB 1.826 31.513 29.700 -0.021 0.000 1.190 27 E HN 0.728 nan 8.360 nan 0.000 0.406 28 G N 3.002 111.789 108.800 -0.022 0.000 2.574 28 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.286 28 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.286 28 G C 0.787 175.707 174.900 0.033 0.000 1.212 28 G CA 0.399 45.500 45.100 0.001 0.000 0.979 28 G HN 0.597 nan 8.290 nan 0.000 0.557 29 N N 1.618 120.340 118.700 0.036 0.000 2.364 29 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 29 N C 1.881 177.460 175.510 0.114 0.000 1.022 29 N CA 1.494 54.615 53.050 0.119 0.000 0.883 29 N CB -0.222 38.255 38.487 -0.017 0.000 0.965 29 N HN 0.601 nan 8.380 nan 0.000 0.438 30 E N 0.717 120.930 120.200 0.021 0.000 2.418 30 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 30 E C 1.628 178.204 176.600 -0.039 0.000 1.026 30 E CA 0.191 56.596 56.400 0.010 0.000 0.862 30 E CB -0.104 29.594 29.700 -0.002 0.000 0.799 30 E HN 0.407 nan 8.360 nan 0.000 0.518 31 R N -0.328 120.071 120.500 -0.168 0.000 2.193 31 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 31 R C 0.166 176.228 176.300 -0.397 0.000 1.110 31 R CA 0.897 56.775 56.100 -0.369 0.000 0.988 31 R CB 0.087 29.945 30.300 -0.736 0.000 0.871 31 R HN 0.130 nan 8.270 nan 0.000 0.458 32 Y N -0.314 120.003 120.300 0.029 0.000 2.562 32 Y HA 0.295 4.845 4.550 -0.000 0.000 0.343 32 Y C -0.109 175.802 175.900 0.019 0.000 1.025 32 Y CA -1.390 56.709 58.100 -0.001 0.000 1.082 32 Y CB 1.630 40.078 38.460 -0.020 0.000 1.264 32 Y HN -0.024 nan 8.280 nan 0.000 0.478 33 E N 0.158 120.449 120.200 0.151 0.000 2.429 33 E HA 0.855 5.205 4.350 -0.000 0.000 0.276 33 E C -0.758 175.699 176.600 -0.238 0.000 0.953 33 E CA -1.238 55.204 56.400 0.070 0.000 0.787 33 E CB 2.782 32.605 29.700 0.206 0.000 1.307 33 E HN 0.913 nan 8.360 nan 0.000 0.458 34 G N -0.034 108.388 108.800 -0.631 0.000 2.359 34 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.314 34 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.314 34 G C -0.646 173.600 174.900 -1.089 0.000 1.364 34 G CA -0.316 43.948 45.100 -1.393 0.000 0.978 34 G HN 0.622 nan 8.290 nan 0.000 0.615 35 Y N -0.033 119.498 120.300 -1.281 0.000 2.128 35 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 35 Y C 2.907 178.763 175.900 -0.072 0.000 1.154 35 Y CA 3.026 60.900 58.100 -0.376 0.000 1.149 35 Y CB -0.473 38.002 38.460 0.025 0.000 0.976 35 Y HN 0.545 nan 8.280 nan 0.000 0.505 36 C N -0.899 118.520 119.300 0.197 0.000 2.446 36 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 36 C C 2.771 177.732 174.990 -0.048 0.000 1.366 36 C CA 0.849 59.923 59.018 0.093 0.000 1.763 36 C CB -1.174 26.637 27.740 0.119 0.000 1.929 36 C HN 0.511 nan 8.230 nan 0.000 0.509 37 V N 1.120 121.003 119.914 -0.052 0.000 2.323 37 V HA -0.164 3.955 4.120 -0.000 0.000 0.244 37 V C 2.087 178.198 176.094 0.030 0.000 1.041 37 V CA 2.146 64.453 62.300 0.011 0.000 1.025 37 V CB -0.681 31.170 31.823 0.046 0.000 0.656 37 V HN 0.403 nan 8.190 nan 0.000 0.451 38 D N 0.072 120.486 120.400 0.023 0.000 2.123 38 D HA -0.159 4.480 4.640 -0.000 0.000 0.196 38 D C 1.909 178.165 176.300 -0.073 0.000 0.992 38 D CA 1.211 55.232 54.000 0.036 0.000 0.833 38 D CB -0.341 40.536 40.800 0.127 0.000 0.954 38 D HN 0.332 nan 8.370 nan 0.000 0.455 39 L N 0.808 121.915 121.223 -0.194 0.000 2.027 39 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 39 L C 2.102 178.838 176.870 -0.224 0.000 1.074 39 L CA 1.834 56.515 54.840 -0.265 0.000 0.745 39 L CB -1.002 40.811 42.059 -0.410 0.000 0.898 39 L HN -0.002 nan 8.230 nan 0.000 0.433 40 A N -0.089 122.603 122.820 -0.213 0.000 1.915 40 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 40 A C 2.482 179.808 177.584 -0.430 0.000 1.198 40 A CA 2.679 54.527 52.037 -0.315 0.000 0.647 40 A CB -1.446 17.405 19.000 -0.248 0.000 0.825 40 A HN 0.645 nan 8.150 nan 0.000 0.456 41 A N -1.134 121.580 122.820 -0.176 0.000 1.902 41 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 41 A C 2.016 179.550 177.584 -0.083 0.000 1.181 41 A CA 1.779 53.794 52.037 -0.036 0.000 0.623 41 A CB -0.416 18.646 19.000 0.103 0.000 0.818 41 A HN 0.505 nan 8.150 nan 0.000 0.443 42 E N -0.199 119.958 120.200 -0.072 0.000 2.047 42 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 42 E C 1.991 178.602 176.600 0.018 0.000 0.987 42 E CA 0.988 57.397 56.400 0.015 0.000 0.799 42 E CB -0.394 29.307 29.700 0.002 0.000 0.752 42 E HN 0.694 nan 8.360 nan 0.000 0.449 43 I N 1.303 121.795 120.570 -0.129 0.000 2.208 43 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 43 I C 2.441 178.331 176.117 -0.379 0.000 1.097 43 I CA 1.304 62.504 61.300 -0.167 0.000 1.363 43 I CB -0.264 37.647 38.000 -0.149 0.000 1.051 43 I HN 0.006 nan 8.210 nan 0.000 0.413 44 A N 1.308 123.759 122.820 -0.616 0.000 1.933 44 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 44 A C 2.264 179.445 177.584 -0.672 0.000 1.175 44 A CA 1.999 53.356 52.037 -1.133 0.000 0.628 44 A CB -0.481 18.038 19.000 -0.802 0.000 0.814 44 A HN 0.569 nan 8.150 nan 0.000 0.444 45 K N -1.939 118.266 120.400 -0.326 0.000 2.262 45 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 45 K C 1.663 178.093 176.600 -0.283 0.000 1.049 45 K CA 0.947 57.085 56.287 -0.249 0.000 0.979 45 K CB -0.419 31.968 32.500 -0.189 0.000 0.773 45 K HN 0.494 nan 8.250 nan 0.000 0.474 46 H N 0.286 119.255 119.070 -0.169 0.000 2.457 46 H HA -0.003 4.553 4.556 -0.000 0.000 0.294 46 H C 1.348 176.612 175.328 -0.107 0.000 1.064 46 H CA 1.222 57.202 56.048 -0.114 0.000 1.330 46 H CB 0.191 29.897 29.762 -0.094 0.000 1.395 46 H HN 0.331 nan 8.280 nan 0.000 0.541 47 C N -0.733 118.518 119.300 -0.082 0.000 2.865 47 C HA 0.292 4.752 4.460 -0.000 0.000 0.280 47 C C 1.544 176.521 174.990 -0.022 0.000 1.255 47 C CA 0.543 59.545 59.018 -0.026 0.000 1.705 47 C CB -0.073 27.679 27.740 0.020 0.000 2.080 47 C HN 0.778 nan 8.230 nan 0.000 0.591 48 G N 1.858 110.576 108.800 -0.137 0.000 2.291 48 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.271 48 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.271 48 G C -0.379 174.557 174.900 0.061 0.000 1.099 48 G CA 0.395 45.465 45.100 -0.051 0.000 0.919 48 G HN 0.718 nan 8.290 nan 0.000 0.496 49 F N -1.631 118.347 119.950 0.046 0.000 2.603 49 F HA 0.885 5.412 4.527 -0.000 0.000 0.317 49 F C -0.105 175.776 175.800 0.134 0.000 1.066 49 F CA -2.456 55.584 58.000 0.068 0.000 0.941 49 F CB 1.187 40.219 39.000 0.054 0.000 1.291 49 F HN 0.043 nan 8.300 nan 0.000 0.472 50 K N 1.438 122.094 120.400 0.427 0.000 2.118 50 K HA 0.509 4.828 4.320 -0.000 0.000 0.267 50 K C -1.598 175.285 176.600 0.473 0.000 0.991 50 K CA -0.730 55.759 56.287 0.337 0.000 0.916 50 K CB 1.506 34.090 32.500 0.140 0.000 1.041 50 K HN 0.819 nan 8.250 nan 0.000 0.455 51 Y N -1.304 119.122 120.300 0.210 0.000 2.588 51 Y HA 0.597 5.147 4.550 -0.000 0.000 0.343 51 Y C -1.271 174.686 175.900 0.096 0.000 1.065 51 Y CA -1.563 56.642 58.100 0.175 0.000 1.038 51 Y CB 1.370 40.010 38.460 0.300 0.000 1.297 51 Y HN 0.319 nan 8.280 nan 0.000 0.467 52 K N 2.941 123.418 120.400 0.128 0.000 2.483 52 K HA 0.510 4.830 4.320 -0.000 0.000 0.256 52 K C -1.757 174.921 176.600 0.130 0.000 0.961 52 K CA -0.559 55.760 56.287 0.053 0.000 0.873 52 K CB 0.804 33.323 32.500 0.033 0.000 1.107 52 K HN 0.878 nan 8.250 nan 0.000 0.432 53 L N 4.043 125.352 121.223 0.143 0.000 2.410 53 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 53 L C 0.313 177.192 176.870 0.014 0.000 1.144 53 L CA -0.008 54.878 54.840 0.077 0.000 0.863 53 L CB 0.596 42.681 42.059 0.043 0.000 1.140 53 L HN 0.817 nan 8.230 nan 0.000 0.463 54 T N 1.044 115.565 114.554 -0.055 0.000 2.893 54 T HA 0.575 4.925 4.350 -0.000 0.000 0.293 54 T C -0.417 174.202 174.700 -0.135 0.000 1.027 54 T CA -0.910 61.158 62.100 -0.053 0.000 0.988 54 T CB 1.761 70.620 68.868 -0.015 0.000 1.043 54 T HN 0.141 nan 8.240 nan 0.000 0.461 55 I N 3.185 123.675 120.570 -0.133 0.000 2.395 55 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 55 I C 1.097 177.157 176.117 -0.094 0.000 1.023 55 I CA -1.150 60.060 61.300 -0.150 0.000 1.350 55 I CB 1.213 39.144 38.000 -0.116 0.000 1.409 55 I HN 0.701 nan 8.210 nan 0.000 0.507 56 V N 7.219 127.066 119.914 -0.111 0.000 2.644 56 V HA 0.068 4.188 4.120 -0.000 0.000 0.305 56 V C 1.577 177.640 176.094 -0.052 0.000 1.053 56 V CA 0.858 63.108 62.300 -0.082 0.000 1.186 56 V CB 1.050 32.807 31.823 -0.110 0.000 0.895 56 V HN 1.030 nan 8.190 nan 0.000 0.490 57 G N 4.747 113.531 108.800 -0.027 0.000 2.442 57 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 57 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 57 G C 0.847 175.741 174.900 -0.010 0.000 1.141 57 G CA 0.913 46.006 45.100 -0.012 0.000 0.763 57 G HN 1.006 nan 8.290 nan 0.000 0.554 58 D N -1.131 119.264 120.400 -0.009 0.000 2.395 58 D HA 0.224 4.864 4.640 -0.000 0.000 0.213 58 D C 1.523 177.819 176.300 -0.007 0.000 1.110 58 D CA 0.295 54.295 54.000 0.000 0.000 0.835 58 D CB -0.557 40.253 40.800 0.015 0.000 0.965 58 D HN 0.467 nan 8.370 nan 0.000 0.505 59 G N 0.545 109.324 108.800 -0.035 0.000 2.221 59 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 59 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 59 G C -0.004 174.849 174.900 -0.078 0.000 1.041 59 G CA 0.493 45.557 45.100 -0.059 0.000 0.807 59 G HN 0.491 nan 8.290 nan 0.000 0.502 60 K N -2.081 118.268 120.400 -0.086 0.000 2.350 60 K HA 0.619 4.938 4.320 -0.000 0.000 0.241 60 K C 0.637 177.150 176.600 -0.146 0.000 0.994 60 K CA -1.119 55.138 56.287 -0.049 0.000 0.839 60 K CB 1.177 33.709 32.500 0.055 0.000 1.244 60 K HN -0.022 nan 8.250 nan 0.000 0.443 61 Y N 0.315 120.643 120.300 0.048 0.000 2.176 61 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 61 Y C 1.078 177.031 175.900 0.089 0.000 1.122 61 Y CA 1.175 59.304 58.100 0.048 0.000 1.128 61 Y CB 0.533 39.020 38.460 0.044 0.000 1.005 61 Y HN 0.759 nan 8.280 nan 0.000 0.509 62 G N -0.516 108.458 108.800 0.289 0.000 2.362 62 G HA2 0.441 4.401 3.960 -0.000 0.000 0.189 62 G HA3 0.441 4.401 3.960 -0.000 0.000 0.189 62 G C -1.583 173.552 174.900 0.391 0.000 1.374 62 G CA -0.511 44.783 45.100 0.324 0.000 1.140 62 G HN 0.439 nan 8.290 nan 0.000 0.611 63 A N 2.720 125.722 122.820 0.304 0.000 2.498 63 A HA 0.933 5.253 4.320 -0.000 0.000 0.298 63 A C -0.052 177.384 177.584 -0.246 0.000 1.075 63 A CA -0.863 51.233 52.037 0.098 0.000 0.714 63 A CB 1.761 20.778 19.000 0.030 0.000 1.299 63 A HN 0.927 nan 8.150 nan 0.000 0.407 64 R N 1.885 121.899 120.500 -0.809 0.000 2.207 64 R HA 0.138 4.478 4.340 -0.000 0.000 0.334 64 R C -0.982 175.041 176.300 -0.462 0.000 1.013 64 R CA -0.434 55.045 56.100 -1.036 0.000 0.858 64 R CB 0.538 29.856 30.300 -1.637 0.000 1.094 64 R HN 0.874 nan 8.270 nan 0.000 0.457 65 D N 3.618 123.839 120.400 -0.297 0.000 2.472 65 D HA -0.057 4.583 4.640 -0.000 0.000 0.248 65 D C 0.799 177.002 176.300 -0.162 0.000 1.174 65 D CA 0.314 54.214 54.000 -0.168 0.000 0.883 65 D CB 1.276 42.011 40.800 -0.108 0.000 1.149 65 D HN 0.685 nan 8.370 nan 0.000 0.488 66 A N 3.534 126.282 122.820 -0.120 0.000 2.019 66 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 66 A C 1.839 179.383 177.584 -0.066 0.000 1.164 66 A CA 2.323 54.304 52.037 -0.093 0.000 0.644 66 A CB -0.371 18.590 19.000 -0.064 0.000 0.805 66 A HN 0.748 nan 8.150 nan 0.000 0.449 67 D N -2.459 117.907 120.400 -0.056 0.000 2.414 67 D HA 0.002 4.642 4.640 -0.000 0.000 0.237 67 D C 2.064 178.340 176.300 -0.039 0.000 0.975 67 D CA 1.283 55.259 54.000 -0.039 0.000 0.917 67 D CB -1.022 39.762 40.800 -0.027 0.000 1.061 67 D HN 0.293 nan 8.370 nan 0.000 0.480 68 T N -1.006 113.522 114.554 -0.044 0.000 2.720 68 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 68 T C 1.491 176.167 174.700 -0.040 0.000 1.037 68 T CA 2.648 64.724 62.100 -0.040 0.000 1.144 68 T CB -0.283 68.561 68.868 -0.041 0.000 0.864 68 T HN 0.347 nan 8.240 nan 0.000 0.444 69 K N -1.098 119.260 120.400 -0.071 0.000 3.509 69 K HA -0.117 4.203 4.320 -0.000 0.000 0.302 69 K C 0.050 176.608 176.600 -0.070 0.000 1.355 69 K CA 0.825 57.062 56.287 -0.083 0.000 0.953 69 K CB -2.445 30.040 32.500 -0.024 0.000 1.321 69 K HN 0.667 nan 8.250 nan 0.000 0.461 70 I N -0.104 120.435 120.570 -0.051 0.000 2.428 70 I HA 0.454 4.624 4.170 -0.000 0.000 0.296 70 I C 0.741 176.867 176.117 0.015 0.000 0.985 70 I CA -0.678 60.669 61.300 0.079 0.000 1.260 70 I CB 0.947 38.963 38.000 0.027 0.000 1.389 70 I HN 0.171 nan 8.210 nan 0.000 0.484 71 W N 6.272 127.738 121.300 0.277 0.000 2.311 71 W HA 0.180 4.839 4.660 -0.000 0.000 0.310 71 W C 0.573 177.222 176.519 0.216 0.000 1.274 71 W CA -0.228 57.233 57.345 0.192 0.000 1.215 71 W CB 0.341 29.852 29.460 0.084 0.000 1.227 71 W HN 0.519 nan 8.180 nan 0.000 0.523 72 N N 2.164 121.052 118.700 0.313 0.000 2.593 72 N HA 0.751 5.490 4.740 -0.000 0.000 0.304 72 N C 0.672 176.321 175.510 0.231 0.000 1.296 72 N CA 0.189 53.375 53.050 0.226 0.000 0.950 72 N CB -0.331 38.230 38.487 0.123 0.000 1.127 72 N HN 0.665 nan 8.380 nan 0.000 0.587 73 G N -1.264 107.619 108.800 0.139 0.000 2.697 73 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.240 73 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.240 73 G C 0.732 175.663 174.900 0.052 0.000 1.346 73 G CA 0.387 45.538 45.100 0.085 0.000 0.887 73 G HN 0.672 nan 8.290 nan 0.000 0.569 74 M N -0.557 119.037 119.600 -0.011 0.000 2.108 74 M HA -0.203 4.277 4.480 -0.000 0.000 0.257 74 M C 2.775 179.055 176.300 -0.034 0.000 1.071 74 M CA 2.489 57.765 55.300 -0.040 0.000 1.093 74 M CB -0.774 31.779 32.600 -0.079 0.000 1.345 74 M HN 0.458 nan 8.290 nan 0.000 0.403 75 V N 0.193 120.104 119.914 -0.006 0.000 2.287 75 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 75 V C 2.596 178.616 176.094 -0.123 0.000 1.053 75 V CA 2.223 64.459 62.300 -0.108 0.000 1.027 75 V CB -1.891 29.870 31.823 -0.103 0.000 0.646 75 V HN 0.655 nan 8.190 nan 0.000 0.447 76 G N -0.707 108.148 108.800 0.092 0.000 2.418 76 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 76 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 76 G C 1.468 176.454 174.900 0.143 0.000 1.158 76 G CA 0.892 46.117 45.100 0.207 0.000 0.771 76 G HN 0.569 nan 8.290 nan 0.000 0.545 77 E N -0.471 119.781 120.200 0.085 0.000 2.118 77 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 77 E C 2.453 179.032 176.600 -0.035 0.000 0.992 77 E CA 0.609 57.035 56.400 0.042 0.000 0.804 77 E CB -0.082 29.622 29.700 0.007 0.000 0.741 77 E HN 0.239 nan 8.360 nan 0.000 0.458 78 L N -0.024 121.129 121.223 -0.117 0.000 2.044 78 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 78 L C 2.334 179.056 176.870 -0.246 0.000 1.075 78 L CA 1.082 55.816 54.840 -0.178 0.000 0.747 78 L CB -0.952 40.967 42.059 -0.234 0.000 0.903 78 L HN 0.038 nan 8.230 nan 0.000 0.435 79 V N -1.279 118.407 119.914 -0.380 0.000 2.392 79 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 79 V C 2.030 177.797 176.094 -0.545 0.000 1.059 79 V CA 1.601 63.554 62.300 -0.578 0.000 1.051 79 V CB -0.664 30.651 31.823 -0.847 0.000 0.658 79 V HN 0.371 nan 8.190 nan 0.000 0.455 80 Y N -0.083 120.197 120.300 -0.032 0.000 2.457 80 Y HA 0.469 5.019 4.550 -0.000 0.000 0.263 80 Y C 1.848 177.733 175.900 -0.025 0.000 1.164 80 Y CA 0.147 58.240 58.100 -0.011 0.000 1.274 80 Y CB -0.075 38.393 38.460 0.013 0.000 1.097 80 Y HN 0.297 nan 8.280 nan 0.000 0.523 81 G N 0.216 109.029 108.800 0.021 0.000 2.132 81 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.228 81 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.228 81 G C 1.185 176.090 174.900 0.009 0.000 1.000 81 G CA 0.308 45.404 45.100 -0.006 0.000 0.693 81 G HN 0.178 nan 8.290 nan 0.000 0.515 82 K N -0.326 120.090 120.400 0.027 0.000 2.305 82 K HA 0.475 4.794 4.320 -0.000 0.000 0.199 82 K C 1.263 177.855 176.600 -0.013 0.000 1.047 82 K CA 1.276 57.572 56.287 0.016 0.000 0.976 82 K CB 0.230 32.751 32.500 0.035 0.000 0.765 82 K HN 1.146 nan 8.250 nan 0.000 0.474 83 A N 0.674 123.473 122.820 -0.035 0.000 2.454 83 A HA 0.430 4.749 4.320 -0.000 0.000 0.302 83 A C -0.323 177.209 177.584 -0.086 0.000 1.079 83 A CA -0.663 51.340 52.037 -0.057 0.000 0.731 83 A CB 1.216 20.179 19.000 -0.061 0.000 1.299 83 A HN -0.048 nan 8.150 nan 0.000 0.413 84 D N 0.073 120.412 120.400 -0.101 0.000 2.346 84 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 84 D C 0.016 176.224 176.300 -0.154 0.000 1.001 84 D CA 1.143 55.063 54.000 -0.135 0.000 0.871 84 D CB 0.731 41.432 40.800 -0.166 0.000 0.943 84 D HN 0.474 nan 8.370 nan 0.000 0.518 85 I N -0.278 120.210 120.570 -0.137 0.000 2.828 85 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 85 I C -2.077 173.978 176.117 -0.102 0.000 1.459 85 I CA -0.750 60.472 61.300 -0.130 0.000 1.015 85 I CB 2.063 39.978 38.000 -0.142 0.000 1.345 85 I HN -0.210 nan 8.210 nan 0.000 0.449 86 A N 7.787 130.551 122.820 -0.094 0.000 2.318 86 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 86 A C -1.039 176.528 177.584 -0.028 0.000 1.159 86 A CA -0.424 51.571 52.037 -0.070 0.000 0.799 86 A CB 0.710 19.663 19.000 -0.079 0.000 1.194 86 A HN 0.553 nan 8.150 nan 0.000 0.479 87 I N 2.583 123.128 120.570 -0.042 0.000 2.502 87 I HA 0.589 4.759 4.170 -0.000 0.000 0.276 87 I C 0.233 176.328 176.117 -0.036 0.000 1.057 87 I CA 0.060 61.332 61.300 -0.047 0.000 1.163 87 I CB 1.064 39.004 38.000 -0.101 0.000 1.288 87 I HN 0.752 nan 8.210 nan 0.000 0.479 88 A N 7.144 129.986 122.820 0.037 0.000 2.601 88 A HA 0.747 5.067 4.320 -0.000 0.000 0.291 88 A C -2.781 174.746 177.584 -0.094 0.000 1.075 88 A CA -1.115 50.900 52.037 -0.037 0.000 0.671 88 A CB 1.435 20.380 19.000 -0.093 0.000 1.277 88 A HN 0.318 nan 8.150 nan 0.000 0.417 89 P HA 0.237 nan 4.420 nan 0.000 0.231 89 P C -0.724 176.014 177.300 -0.936 0.000 1.756 89 P CA 0.249 62.545 63.100 -1.340 0.000 0.990 89 P CB -0.467 30.223 31.700 -1.682 0.000 1.973 90 L N 1.944 122.930 121.223 -0.394 0.000 2.264 90 L HA 0.331 4.670 4.340 -0.000 0.000 0.287 90 L C 0.006 176.923 176.870 0.078 0.000 1.039 90 L CA -0.046 54.807 54.840 0.023 0.000 0.829 90 L CB 0.608 42.799 42.059 0.220 0.000 1.211 90 L HN -0.075 nan 8.230 nan 0.000 0.427 91 T N 6.230 120.819 114.554 0.059 0.000 2.902 91 T HA 0.237 4.587 4.350 -0.000 0.000 0.301 91 T C 0.646 175.183 174.700 -0.272 0.000 1.012 91 T CA 0.168 62.274 62.100 0.010 0.000 1.151 91 T CB -0.094 68.760 68.868 -0.024 0.000 0.946 91 T HN 0.419 nan 8.240 nan 0.000 0.542 92 I N 4.660 124.888 120.570 -0.570 0.000 2.576 92 I HA 0.143 4.313 4.170 -0.000 0.000 0.288 92 I C 1.235 177.087 176.117 -0.442 0.000 1.126 92 I CA -0.038 60.668 61.300 -0.991 0.000 1.362 92 I CB -0.346 37.157 38.000 -0.828 0.000 1.419 92 I HN 0.695 nan 8.210 nan 0.000 0.533 93 T N 2.600 116.993 114.554 -0.268 0.000 2.916 93 T HA 0.366 4.716 4.350 -0.000 0.000 0.292 93 T C 0.502 175.216 174.700 0.023 0.000 1.064 93 T CA -0.926 61.137 62.100 -0.063 0.000 1.011 93 T CB 1.979 70.858 68.868 0.020 0.000 1.152 93 T HN 0.386 nan 8.240 nan 0.000 0.510 94 L N 2.412 123.653 121.223 0.031 0.000 2.027 94 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 94 L C 2.520 179.448 176.870 0.097 0.000 1.074 94 L CA 2.324 57.195 54.840 0.052 0.000 0.745 94 L CB -0.832 41.244 42.059 0.029 0.000 0.898 94 L HN 0.758 nan 8.230 nan 0.000 0.433 95 V N -2.678 117.317 119.914 0.135 0.000 2.667 95 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 95 V C 2.553 178.785 176.094 0.231 0.000 1.065 95 V CA 1.620 64.050 62.300 0.216 0.000 1.083 95 V CB -1.062 30.926 31.823 0.274 0.000 0.692 95 V HN 0.441 nan 8.190 nan 0.000 0.468 96 R N 0.456 121.064 120.500 0.180 0.000 2.090 96 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 96 R C 2.363 178.670 176.300 0.011 0.000 1.110 96 R CA 1.493 57.604 56.100 0.019 0.000 0.973 96 R CB -0.255 30.183 30.300 0.228 0.000 0.869 96 R HN 0.597 nan 8.270 nan 0.000 0.440 97 E N 1.071 121.372 120.200 0.167 0.000 2.347 97 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 97 E C 1.173 177.793 176.600 0.033 0.000 1.008 97 E CA 0.959 57.452 56.400 0.155 0.000 0.852 97 E CB 0.200 30.013 29.700 0.188 0.000 0.783 97 E HN 0.303 nan 8.360 nan 0.000 0.505 98 E N -0.712 119.501 120.200 0.022 0.000 2.208 98 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 98 E C 1.748 178.315 176.600 -0.055 0.000 0.988 98 E CA 1.340 57.744 56.400 0.007 0.000 0.828 98 E CB 0.322 30.056 29.700 0.057 0.000 0.763 98 E HN 0.368 nan 8.360 nan 0.000 0.478 99 V N -1.573 118.245 119.914 -0.160 0.000 3.645 99 V HA 0.251 4.370 4.120 -0.000 0.000 0.275 99 V C 0.464 176.353 176.094 -0.343 0.000 1.356 99 V CA -0.376 61.757 62.300 -0.278 0.000 1.051 99 V CB -0.228 31.293 31.823 -0.505 0.000 0.828 99 V HN 0.104 nan 8.190 nan 0.000 0.441 100 I N -2.949 117.420 120.570 -0.335 0.000 3.174 100 I HA 0.799 4.969 4.170 -0.000 0.000 0.313 100 I C -1.466 174.476 176.117 -0.291 0.000 1.155 100 I CA -0.869 60.215 61.300 -0.360 0.000 0.977 100 I CB 1.684 39.383 38.000 -0.503 0.000 1.248 100 I HN -0.211 nan 8.210 nan 0.000 0.453 101 D N 1.713 121.945 120.400 -0.281 0.000 2.163 101 D HA 0.508 5.147 4.640 -0.000 0.000 0.248 101 D C -1.297 174.852 176.300 -0.252 0.000 1.035 101 D CA 0.231 54.133 54.000 -0.164 0.000 0.872 101 D CB 1.700 42.445 40.800 -0.092 0.000 1.183 101 D HN 0.316 nan 8.370 nan 0.000 0.445 102 F N 0.589 120.522 119.950 -0.029 0.000 2.480 102 F HA 0.212 4.739 4.527 -0.000 0.000 0.329 102 F C 1.287 177.098 175.800 0.017 0.000 1.091 102 F CA -0.760 57.240 58.000 -0.001 0.000 0.972 102 F CB 1.462 40.461 39.000 -0.001 0.000 1.150 102 F HN 0.147 nan 8.300 nan 0.000 0.467 103 S N 2.490 118.348 115.700 0.264 0.000 2.606 103 S HA 0.266 4.736 4.470 -0.000 0.000 0.257 103 S C 0.112 174.814 174.600 0.170 0.000 1.327 103 S CA -0.971 57.339 58.200 0.183 0.000 0.984 103 S CB 0.454 63.765 63.200 0.184 0.000 0.941 103 S HN 0.393 nan 8.310 nan 0.000 0.576 104 K N 1.643 122.110 120.400 0.112 0.000 2.397 104 K HA 0.236 4.556 4.320 -0.000 0.000 0.265 104 K C -2.389 174.262 176.600 0.085 0.000 0.982 104 K CA -1.733 54.596 56.287 0.071 0.000 0.931 104 K CB -0.683 31.847 32.500 0.051 0.000 0.943 104 K HN 0.526 nan 8.250 nan 0.000 0.501 105 P HA -0.020 nan 4.420 nan 0.000 0.268 105 P C 0.241 177.572 177.300 0.052 0.000 1.204 105 P CA 0.148 63.214 63.100 -0.055 0.000 0.768 105 P CB 0.060 31.671 31.700 -0.149 0.000 0.842 106 F N 1.130 121.127 119.950 0.078 0.000 2.714 106 F HA 0.478 5.005 4.527 -0.000 0.000 0.294 106 F C 0.531 176.404 175.800 0.120 0.000 1.120 106 F CA -0.196 57.873 58.000 0.115 0.000 1.398 106 F CB 0.130 39.237 39.000 0.178 0.000 1.120 106 F HN 0.082 nan 8.300 nan 0.000 0.589 107 M N 0.751 120.204 119.600 -0.245 0.000 2.324 107 M HA 0.458 4.938 4.480 -0.000 0.000 0.288 107 M C -1.248 174.814 176.300 -0.396 0.000 1.097 107 M CA -0.364 54.792 55.300 -0.240 0.000 0.928 107 M CB 2.085 34.535 32.600 -0.250 0.000 1.648 107 M HN -0.089 nan 8.290 nan 0.000 0.460 108 S N 5.269 120.790 115.700 -0.298 0.000 2.541 108 S HA 0.849 5.319 4.470 -0.000 0.000 0.283 108 S C -0.939 173.447 174.600 -0.357 0.000 1.196 108 S CA -0.769 57.250 58.200 -0.301 0.000 1.062 108 S CB 1.145 64.230 63.200 -0.192 0.000 1.009 108 S HN 0.590 nan 8.310 nan 0.000 0.502 109 L N -0.243 120.750 121.223 -0.382 0.000 2.828 109 L HA 1.034 5.374 4.340 -0.000 0.000 0.264 109 L C -0.488 176.208 176.870 -0.289 0.000 1.106 109 L CA -0.749 53.884 54.840 -0.346 0.000 0.955 109 L CB 1.002 42.780 42.059 -0.469 0.000 1.558 109 L HN 0.770 nan 8.230 nan 0.000 0.386 110 G N -0.121 108.530 108.800 -0.248 0.000 2.677 110 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 110 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 110 G C -1.250 173.494 174.900 -0.259 0.000 1.435 110 G CA -0.838 44.102 45.100 -0.265 0.000 0.826 110 G HN 0.670 nan 8.290 nan 0.000 0.491 111 I N 1.655 122.005 120.570 -0.367 0.000 2.710 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 111 I C 0.939 176.917 176.117 -0.232 0.000 1.181 111 I CA 0.503 61.595 61.300 -0.347 0.000 1.430 111 I CB 0.895 38.542 38.000 -0.589 0.000 1.367 111 I HN 0.601 nan 8.210 nan 0.000 0.577 112 S N 6.102 121.718 115.700 -0.141 0.000 2.697 112 S HA 0.728 5.197 4.470 -0.000 0.000 0.289 112 S C -0.772 173.797 174.600 -0.053 0.000 1.149 112 S CA -0.979 57.174 58.200 -0.078 0.000 0.850 112 S CB 1.750 64.925 63.200 -0.043 0.000 1.151 112 S HN 0.382 nan 8.310 nan 0.000 0.491 113 I N 1.430 121.985 120.570 -0.026 0.000 2.354 113 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 113 I C -0.234 175.891 176.117 0.013 0.000 0.989 113 I CA -0.434 60.854 61.300 -0.021 0.000 1.188 113 I CB 1.667 39.648 38.000 -0.032 0.000 1.342 113 I HN 0.643 nan 8.210 nan 0.000 0.457 114 M N 8.428 128.053 119.600 0.042 0.000 2.180 114 M HA 0.602 5.082 4.480 -0.000 0.000 0.350 114 M C -1.002 175.351 176.300 0.089 0.000 1.125 114 M CA -0.547 54.811 55.300 0.097 0.000 1.031 114 M CB 0.970 33.682 32.600 0.187 0.000 1.623 114 M HN 0.591 nan 8.290 nan 0.000 0.451 115 I N 1.303 121.915 120.570 0.070 0.000 2.740 115 I HA 0.608 4.778 4.170 -0.000 0.000 0.303 115 I C -0.726 175.434 176.117 0.072 0.000 1.044 115 I CA -1.204 60.133 61.300 0.061 0.000 1.064 115 I CB 1.619 39.637 38.000 0.030 0.000 1.249 115 I HN 0.565 nan 8.210 nan 0.000 0.433 116 K N 3.701 124.146 120.400 0.075 0.000 2.451 116 K HA 0.127 4.447 4.320 -0.000 0.000 0.280 116 K C -0.405 176.223 176.600 0.046 0.000 1.020 116 K CA 0.211 56.536 56.287 0.063 0.000 1.008 116 K CB 0.410 32.949 32.500 0.065 0.000 0.917 116 K HN 0.567 nan 8.250 nan 0.000 0.478 117 K N 2.429 122.853 120.400 0.040 0.000 2.550 117 K HA 0.010 4.329 4.320 -0.000 0.000 0.280 117 K C 0.920 177.536 176.600 0.027 0.000 0.987 117 K CA 1.142 57.448 56.287 0.031 0.000 1.048 117 K CB 0.141 32.657 32.500 0.028 0.000 0.879 117 K HN 0.914 nan 8.250 nan 0.000 0.491 118 G N 2.001 110.814 108.800 0.022 0.000 2.194 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 118 G C 0.243 175.153 174.900 0.017 0.000 0.987 118 G CA 0.031 45.142 45.100 0.018 0.000 0.635 118 G HN 0.588 nan 8.290 nan 0.000 0.520 119 T N 4.039 118.605 114.554 0.020 0.000 2.902 119 T HA 0.425 4.774 4.350 -0.000 0.000 0.301 119 T C -1.582 173.122 174.700 0.007 0.000 1.012 119 T CA 0.375 62.485 62.100 0.016 0.000 1.151 119 T CB 1.391 70.270 68.868 0.019 0.000 0.946 119 T HN 0.221 nan 8.240 nan 0.000 0.542 120 P HA 0.273 nan 4.420 nan 0.000 0.241 120 P C -0.909 176.383 177.300 -0.013 0.000 1.760 120 P CA -0.022 63.075 63.100 -0.003 0.000 1.081 120 P CB -0.305 31.394 31.700 -0.002 0.000 1.975 121 I N 1.539 122.099 120.570 -0.016 0.000 2.607 121 I HA 0.222 4.391 4.170 -0.000 0.000 0.290 121 I C 0.849 176.952 176.117 -0.022 0.000 1.129 121 I CA -0.541 60.741 61.300 -0.031 0.000 1.042 121 I CB 2.466 40.435 38.000 -0.051 0.000 1.242 121 I HN 0.088 nan 8.210 nan 0.000 0.421 122 E N 2.695 122.881 120.200 -0.022 0.000 2.514 122 E HA 0.152 4.502 4.350 -0.000 0.000 0.215 122 E C -0.157 176.437 176.600 -0.010 0.000 0.946 122 E CA 0.076 56.469 56.400 -0.012 0.000 1.038 122 E CB 1.036 30.731 29.700 -0.007 0.000 1.069 122 E HN 0.720 nan 8.360 nan 0.000 0.503 123 S N -1.680 114.009 115.700 -0.018 0.000 2.615 123 S HA 0.519 4.989 4.470 -0.000 0.000 0.268 123 S C 0.535 175.131 174.600 -0.007 0.000 1.146 123 S CA -0.397 57.804 58.200 0.001 0.000 0.818 123 S CB 1.009 64.216 63.200 0.012 0.000 1.111 123 S HN -0.035 nan 8.310 nan 0.000 0.465 124 A N 0.734 123.590 122.820 0.059 0.000 1.933 124 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 124 A C 1.949 179.561 177.584 0.046 0.000 1.175 124 A CA 2.053 54.149 52.037 0.098 0.000 0.628 124 A CB -1.249 17.981 19.000 0.383 0.000 0.814 124 A HN 1.024 nan 8.150 nan 0.000 0.444 125 E N 0.119 120.345 120.200 0.042 0.000 2.058 125 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 125 E C 1.382 177.967 176.600 -0.026 0.000 0.997 125 E CA 1.665 58.067 56.400 0.002 0.000 0.801 125 E CB -0.204 29.490 29.700 -0.009 0.000 0.746 125 E HN 0.515 nan 8.360 nan 0.000 0.450 126 D N 0.437 120.814 120.400 -0.038 0.000 2.106 126 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 126 D C 2.106 178.346 176.300 -0.099 0.000 0.997 126 D CA 1.203 55.169 54.000 -0.057 0.000 0.834 126 D CB -0.344 40.424 40.800 -0.053 0.000 0.956 126 D HN 0.266 nan 8.370 nan 0.000 0.448 127 L N 0.871 121.983 121.223 -0.184 0.000 1.989 127 L HA -0.215 4.124 4.340 -0.000 0.000 0.211 127 L C 2.664 179.398 176.870 -0.227 0.000 1.071 127 L CA 1.602 56.224 54.840 -0.363 0.000 0.749 127 L CB -0.639 40.938 42.059 -0.803 0.000 0.890 127 L HN 0.102 nan 8.230 nan 0.000 0.431 128 S N -0.332 115.295 115.700 -0.121 0.000 2.383 128 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 128 S C 1.846 176.453 174.600 0.011 0.000 1.030 128 S CA 1.184 59.401 58.200 0.027 0.000 1.002 128 S CB -0.398 62.844 63.200 0.070 0.000 0.829 128 S HN 0.355 nan 8.310 nan 0.000 0.467 129 K N 1.240 121.630 120.400 -0.016 0.000 2.551 129 K HA 0.075 4.394 4.320 -0.000 0.000 0.192 129 K C 0.474 177.061 176.600 -0.022 0.000 1.027 129 K CA 0.279 56.557 56.287 -0.014 0.000 1.059 129 K CB 0.029 32.519 32.500 -0.018 0.000 0.831 129 K HN 0.785 nan 8.250 nan 0.000 0.508 130 Q N -3.144 116.635 119.800 -0.034 0.000 2.626 130 Q HA 0.242 4.581 4.340 -0.000 0.000 0.300 130 Q C 0.189 176.152 176.000 -0.062 0.000 0.988 130 Q CA -0.889 54.891 55.803 -0.038 0.000 0.761 130 Q CB 1.369 30.086 28.738 -0.035 0.000 1.494 130 Q HN -0.153 nan 8.270 nan 0.000 0.439 131 T N -2.180 112.341 114.554 -0.055 0.000 2.993 131 T HA 0.214 4.564 4.350 -0.000 0.000 0.260 131 T C 1.212 175.887 174.700 -0.043 0.000 0.939 131 T CA 1.062 63.116 62.100 -0.077 0.000 0.886 131 T CB 0.038 68.881 68.868 -0.041 0.000 1.209 131 T HN 0.635 nan 8.240 nan 0.000 0.518 132 E N 0.929 121.119 120.200 -0.016 0.000 2.107 132 E HA 0.231 4.581 4.350 -0.000 0.000 0.191 132 E C 0.792 177.406 176.600 0.024 0.000 0.982 132 E CA 0.767 57.171 56.400 0.006 0.000 0.809 132 E CB -0.468 29.237 29.700 0.008 0.000 0.756 132 E HN 0.721 nan 8.360 nan 0.000 0.459 133 I N 1.136 121.720 120.570 0.024 0.000 2.304 133 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 133 I C 0.529 176.697 176.117 0.085 0.000 1.018 133 I CA -0.813 60.521 61.300 0.056 0.000 1.260 133 I CB 1.546 39.566 38.000 0.034 0.000 1.390 133 I HN 0.323 nan 8.210 nan 0.000 0.475 134 A N 7.033 129.920 122.820 0.112 0.000 2.332 134 A HA 0.652 4.971 4.320 -0.000 0.000 0.258 134 A C -0.865 176.750 177.584 0.051 0.000 1.087 134 A CA 0.060 52.173 52.037 0.127 0.000 0.802 134 A CB 0.333 19.482 19.000 0.248 0.000 1.042 134 A HN 0.709 nan 8.150 nan 0.000 0.489 135 Y N -2.269 117.984 120.300 -0.077 0.000 2.521 135 Y HA 0.710 5.259 4.550 -0.000 0.000 0.332 135 Y C -0.039 175.751 175.900 -0.184 0.000 1.121 135 Y CA -0.522 57.347 58.100 -0.385 0.000 1.037 135 Y CB 0.653 38.960 38.460 -0.256 0.000 1.330 135 Y HN 1.085 nan 8.280 nan 0.000 0.452 136 G N 0.246 109.017 108.800 -0.049 0.000 2.782 136 G HA2 0.665 4.625 3.960 -0.000 0.000 0.304 136 G HA3 0.665 4.625 3.960 -0.000 0.000 0.304 136 G C -1.214 173.844 174.900 0.263 0.000 1.315 136 G CA -0.431 44.681 45.100 0.020 0.000 0.791 136 G HN 1.140 nan 8.290 nan 0.000 0.519 137 T N -2.506 112.293 114.554 0.408 0.000 2.858 137 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 137 T C -0.466 174.629 174.700 0.657 0.000 1.052 137 T CA -0.633 61.758 62.100 0.485 0.000 1.009 137 T CB 1.518 70.675 68.868 0.483 0.000 1.241 137 T HN 0.887 nan 8.240 nan 0.000 0.542 138 L N 1.674 123.193 121.223 0.495 0.000 2.456 138 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 138 L C 1.376 178.457 176.870 0.351 0.000 1.189 138 L CA 0.424 55.520 54.840 0.428 0.000 0.846 138 L CB 0.116 42.359 42.059 0.306 0.000 1.111 138 L HN 0.854 nan 8.230 nan 0.000 0.475 139 D N 1.045 121.621 120.400 0.294 0.000 2.092 139 D HA -0.131 4.508 4.640 -0.000 0.000 0.193 139 D C 0.300 176.639 176.300 0.065 0.000 0.994 139 D CA 1.448 55.546 54.000 0.163 0.000 0.828 139 D CB 0.289 41.175 40.800 0.144 0.000 0.963 139 D HN 0.496 nan 8.370 nan 0.000 0.450 140 S N -1.285 114.484 115.700 0.116 0.000 2.473 140 S HA 0.663 5.132 4.470 -0.000 0.000 0.307 140 S C -0.162 174.521 174.600 0.138 0.000 1.094 140 S CA 0.237 58.499 58.200 0.102 0.000 1.070 140 S CB 1.288 64.555 63.200 0.112 0.000 1.019 140 S HN 0.495 nan 8.310 nan 0.000 0.480 141 G N 2.053 110.913 108.800 0.099 0.000 2.369 141 G HA2 0.133 4.093 3.960 -0.000 0.000 0.293 141 G HA3 0.133 4.093 3.960 -0.000 0.000 0.293 141 G C 0.398 175.318 174.900 0.033 0.000 1.301 141 G CA 0.062 45.197 45.100 0.058 0.000 0.913 141 G HN 1.279 nan 8.290 nan 0.000 0.540 142 S N -1.314 114.378 115.700 -0.014 0.000 2.428 142 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 142 S C 2.084 176.692 174.600 0.014 0.000 1.014 142 S CA 2.318 60.516 58.200 -0.003 0.000 0.957 142 S CB -0.273 62.906 63.200 -0.036 0.000 0.784 142 S HN 0.771 nan 8.310 nan 0.000 0.499 143 T N 2.522 117.085 114.554 0.015 0.000 2.701 143 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 143 T C 1.750 176.619 174.700 0.283 0.000 1.040 143 T CA 1.701 63.851 62.100 0.082 0.000 1.147 143 T CB -0.338 68.573 68.868 0.072 0.000 0.865 143 T HN 0.583 nan 8.240 nan 0.000 0.426 144 K N 0.826 121.377 120.400 0.252 0.000 2.044 144 K HA -0.172 4.147 4.320 -0.000 0.000 0.210 144 K C 2.279 178.904 176.600 0.042 0.000 1.049 144 K CA 1.383 57.822 56.287 0.252 0.000 0.927 144 K CB -0.001 32.580 32.500 0.135 0.000 0.713 144 K HN 0.116 nan 8.250 nan 0.000 0.443 145 E N 0.203 120.391 120.200 -0.019 0.000 2.077 145 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 145 E C 1.774 178.283 176.600 -0.152 0.000 0.989 145 E CA 1.048 57.375 56.400 -0.121 0.000 0.800 145 E CB -0.432 29.238 29.700 -0.051 0.000 0.746 145 E HN 0.390 nan 8.360 nan 0.000 0.452 146 F N 0.913 120.732 119.950 -0.219 0.000 2.063 146 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 146 F C 2.083 177.648 175.800 -0.391 0.000 1.109 146 F CA 1.621 59.421 58.000 -0.334 0.000 1.212 146 F CB -0.491 38.230 39.000 -0.464 0.000 0.973 146 F HN -0.076 nan 8.300 nan 0.000 0.480 147 F N 0.400 120.243 119.950 -0.177 0.000 2.146 147 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 147 F C 2.723 178.058 175.800 -0.775 0.000 1.096 147 F CA 1.713 59.571 58.000 -0.237 0.000 1.275 147 F CB -0.955 38.181 39.000 0.226 0.000 1.008 147 F HN -0.123 nan 8.300 nan 0.000 0.480 148 R N 0.167 120.023 120.500 -1.074 0.000 2.117 148 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 148 R C 1.980 177.801 176.300 -0.798 0.000 1.143 148 R CA 1.392 56.532 56.100 -1.599 0.000 0.968 148 R CB 0.028 29.733 30.300 -0.991 0.000 0.863 148 R HN 0.110 nan 8.270 nan 0.000 0.444 149 R N -0.515 119.673 120.500 -0.520 0.000 2.254 149 R HA 0.127 4.466 4.340 -0.000 0.000 0.193 149 R C 0.725 176.849 176.300 -0.294 0.000 0.929 149 R CA 0.061 55.966 56.100 -0.324 0.000 1.038 149 R CB -0.090 30.057 30.300 -0.256 0.000 1.009 149 R HN -0.014 nan 8.270 nan 0.000 0.512 150 S N 1.340 116.798 115.700 -0.402 0.000 2.546 150 S HA -0.003 4.466 4.470 -0.000 0.000 0.290 150 S C 0.848 175.378 174.600 -0.117 0.000 1.290 150 S CA 0.149 58.151 58.200 -0.331 0.000 1.069 150 S CB 0.638 63.577 63.200 -0.434 0.000 0.846 150 S HN 0.025 nan 8.310 nan 0.000 0.495 151 K N 3.731 124.081 120.400 -0.085 0.000 2.379 151 K HA 0.347 4.667 4.320 -0.000 0.000 0.194 151 K C 0.081 176.669 176.600 -0.020 0.000 1.031 151 K CA 0.131 56.398 56.287 -0.032 0.000 1.037 151 K CB 0.103 32.583 32.500 -0.033 0.000 0.824 151 K HN 0.641 nan 8.250 nan 0.000 0.516 152 I N 1.133 121.684 120.570 -0.032 0.000 2.618 152 I HA -0.096 4.074 4.170 -0.000 0.000 0.284 152 I C 1.561 177.626 176.117 -0.088 0.000 1.146 152 I CA -0.350 60.897 61.300 -0.088 0.000 1.425 152 I CB 1.174 39.083 38.000 -0.152 0.000 1.383 152 I HN 0.135 nan 8.210 nan 0.000 0.562 153 A N 6.499 129.265 122.820 -0.091 0.000 1.881 153 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 153 A C 2.186 179.757 177.584 -0.023 0.000 1.215 153 A CA 2.288 54.299 52.037 -0.042 0.000 0.648 153 A CB -0.848 18.122 19.000 -0.050 0.000 0.832 153 A HN 0.636 nan 8.150 nan 0.000 0.455 154 V N -1.174 118.651 119.914 -0.148 0.000 2.343 154 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 154 V C 2.360 178.548 176.094 0.156 0.000 1.051 154 V CA 2.180 64.422 62.300 -0.097 0.000 1.036 154 V CB -0.930 30.743 31.823 -0.250 0.000 0.654 154 V HN 0.568 nan 8.190 nan 0.000 0.451 155 F N 0.372 120.454 119.950 0.220 0.000 2.270 155 F HA 0.018 4.545 4.527 -0.000 0.000 0.295 155 F C 2.178 178.218 175.800 0.400 0.000 1.087 155 F CA 0.828 59.053 58.000 0.375 0.000 1.365 155 F CB -1.175 37.917 39.000 0.154 0.000 1.056 155 F HN 0.263 nan 8.300 nan 0.000 0.506 156 D N 0.874 121.508 120.400 0.389 0.000 2.106 156 D HA -0.257 4.382 4.640 -0.000 0.000 0.191 156 D C 2.210 178.726 176.300 0.360 0.000 0.997 156 D CA 1.808 56.016 54.000 0.347 0.000 0.834 156 D CB -0.154 40.764 40.800 0.196 0.000 0.956 156 D HN 0.163 nan 8.370 nan 0.000 0.448 157 K N -0.790 119.769 120.400 0.266 0.000 2.113 157 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 157 K C 2.218 179.002 176.600 0.307 0.000 1.047 157 K CA 1.546 57.970 56.287 0.229 0.000 0.928 157 K CB -0.114 32.481 32.500 0.158 0.000 0.716 157 K HN 0.262 nan 8.250 nan 0.000 0.446 158 M N -0.795 119.055 119.600 0.418 0.000 2.123 158 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 158 M C 2.104 178.669 176.300 0.442 0.000 1.069 158 M CA 1.391 56.993 55.300 0.503 0.000 1.133 158 M CB -0.536 32.372 32.600 0.514 0.000 1.356 158 M HN 0.400 nan 8.290 nan 0.000 0.415 159 W N 1.610 123.079 121.300 0.283 0.000 2.335 159 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 159 W C 1.766 178.377 176.519 0.154 0.000 1.213 159 W CA 1.999 59.480 57.345 0.227 0.000 1.274 159 W CB -0.411 29.221 29.460 0.287 0.000 1.148 159 W HN 0.174 nan 8.180 nan 0.000 0.498 160 T N 0.454 115.031 114.554 0.039 0.000 2.635 160 T HA -0.345 4.005 4.350 -0.000 0.000 0.267 160 T C 1.348 175.954 174.700 -0.157 0.000 1.040 160 T CA 2.273 64.307 62.100 -0.110 0.000 1.156 160 T CB -1.120 67.783 68.868 0.058 0.000 0.863 160 T HN 0.406 nan 8.240 nan 0.000 0.430 161 Y N 1.523 121.751 120.300 -0.120 0.000 2.097 161 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 161 Y C 2.351 178.072 175.900 -0.299 0.000 1.152 161 Y CA 1.504 59.496 58.100 -0.180 0.000 1.136 161 Y CB -0.518 37.855 38.460 -0.145 0.000 0.975 161 Y HN 0.132 nan 8.280 nan 0.000 0.498 162 M N 0.452 119.689 119.600 -0.605 0.000 2.117 162 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 162 M C 2.216 178.158 176.300 -0.598 0.000 1.065 162 M CA 2.402 57.251 55.300 -0.752 0.000 1.114 162 M CB -0.297 32.119 32.600 -0.306 0.000 1.361 162 M HN 0.375 nan 8.290 nan 0.000 0.408 163 R N -1.074 119.025 120.500 -0.667 0.000 2.148 163 R HA 0.073 4.413 4.340 -0.000 0.000 0.223 163 R C 1.634 177.736 176.300 -0.330 0.000 1.088 163 R CA 1.417 57.186 56.100 -0.552 0.000 0.985 163 R CB -0.492 29.156 30.300 -1.087 0.000 0.880 163 R HN 0.075 nan 8.270 nan 0.000 0.451 164 S N 0.406 115.877 115.700 -0.382 0.000 2.517 164 S HA 0.311 4.780 4.470 -0.000 0.000 0.214 164 S C 0.676 175.104 174.600 -0.287 0.000 0.991 164 S CA -0.016 58.023 58.200 -0.268 0.000 0.906 164 S CB 0.484 63.554 63.200 -0.217 0.000 0.789 164 S HN 0.516 nan 8.310 nan 0.000 0.513 165 A N 2.012 124.551 122.820 -0.469 0.000 2.540 165 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 165 A C 0.159 177.588 177.584 -0.257 0.000 1.061 165 A CA 0.420 52.170 52.037 -0.478 0.000 0.758 165 A CB 0.134 18.619 19.000 -0.860 0.000 0.991 165 A HN 0.416 nan 8.150 nan 0.000 0.502 166 E N 1.996 122.097 120.200 -0.166 0.000 2.275 166 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 166 E C -2.274 174.285 176.600 -0.069 0.000 0.882 166 E CA -1.475 54.866 56.400 -0.099 0.000 0.758 166 E CB 1.636 31.293 29.700 -0.071 0.000 1.195 166 E HN 0.780 nan 8.360 nan 0.000 0.419 167 P HA 0.096 nan 4.420 nan 0.000 0.276 167 P C -0.181 177.070 177.300 -0.081 0.000 1.261 167 P CA -0.577 62.489 63.100 -0.057 0.000 0.800 167 P CB 0.881 32.556 31.700 -0.043 0.000 1.066 168 S N -0.472 115.196 115.700 -0.053 0.000 2.593 168 S HA -0.015 4.455 4.470 -0.000 0.000 0.300 168 S C 1.251 175.773 174.600 -0.130 0.000 1.267 168 S CA -0.172 57.999 58.200 -0.047 0.000 1.065 168 S CB -0.271 62.977 63.200 0.080 0.000 0.807 168 S HN 0.345 nan 8.310 nan 0.000 0.499 169 V N 3.861 123.575 119.914 -0.334 0.000 3.541 169 V HA 0.347 4.467 4.120 -0.000 0.000 0.267 169 V C 0.395 176.321 176.094 -0.279 0.000 1.213 169 V CA 0.064 62.184 62.300 -0.299 0.000 1.149 169 V CB -1.185 30.382 31.823 -0.427 0.000 0.822 169 V HN 0.621 nan 8.190 nan 0.000 0.462 170 F N 1.494 121.512 119.950 0.113 0.000 2.370 170 F HA 0.715 5.242 4.527 -0.000 0.000 0.319 170 F C 0.273 176.137 175.800 0.106 0.000 1.129 170 F CA -0.659 57.435 58.000 0.157 0.000 1.109 170 F CB 1.296 40.378 39.000 0.135 0.000 1.262 170 F HN 0.027 nan 8.300 nan 0.000 0.534 171 V N -1.581 118.535 119.914 0.337 0.000 3.007 171 V HA 0.562 4.681 4.120 -0.000 0.000 0.311 171 V C 0.237 176.441 176.094 0.184 0.000 1.120 171 V CA -0.988 61.413 62.300 0.169 0.000 0.980 171 V CB 1.607 33.464 31.823 0.056 0.000 1.033 171 V HN 0.643 nan 8.190 nan 0.000 0.429 172 R N 0.760 121.330 120.500 0.117 0.000 2.119 172 R HA 0.215 4.555 4.340 -0.000 0.000 0.222 172 R C 0.992 177.372 176.300 0.133 0.000 1.088 172 R CA 1.582 57.750 56.100 0.113 0.000 0.984 172 R CB -0.600 29.743 30.300 0.071 0.000 0.884 172 R HN 1.208 nan 8.270 nan 0.000 0.447 173 T N -5.599 109.026 114.554 0.119 0.000 2.883 173 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 173 T C 0.970 175.759 174.700 0.148 0.000 1.117 173 T CA -0.176 62.008 62.100 0.139 0.000 1.006 173 T CB 1.777 70.701 68.868 0.092 0.000 1.191 173 T HN 0.009 nan 8.240 nan 0.000 0.508 174 T N 1.415 116.096 114.554 0.212 0.000 2.652 174 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 174 T C 2.391 177.153 174.700 0.103 0.000 1.039 174 T CA 1.933 64.185 62.100 0.253 0.000 1.153 174 T CB -0.903 68.142 68.868 0.295 0.000 0.863 174 T HN 0.874 nan 8.240 nan 0.000 0.428 175 A N 1.059 123.932 122.820 0.089 0.000 1.978 175 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 175 A C 2.174 179.749 177.584 -0.015 0.000 1.170 175 A CA 1.974 54.040 52.037 0.049 0.000 0.636 175 A CB -0.614 18.419 19.000 0.056 0.000 0.810 175 A HN 0.652 nan 8.150 nan 0.000 0.448 176 E N -0.577 119.602 120.200 -0.034 0.000 2.106 176 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 176 E C 2.029 178.504 176.600 -0.209 0.000 0.984 176 E CA 0.966 57.314 56.400 -0.087 0.000 0.806 176 E CB -0.361 29.308 29.700 -0.052 0.000 0.750 176 E HN 0.527 nan 8.360 nan 0.000 0.458 177 G N 0.389 108.971 108.800 -0.364 0.000 2.394 177 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.214 177 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.214 177 G C 1.636 176.251 174.900 -0.475 0.000 1.176 177 G CA 0.829 45.413 45.100 -0.859 0.000 0.786 177 G HN 0.203 nan 8.290 nan 0.000 0.533 178 V N 1.910 121.691 119.914 -0.221 0.000 2.233 178 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 178 V C 3.379 179.464 176.094 -0.015 0.000 1.050 178 V CA 2.249 64.546 62.300 -0.006 0.000 1.010 178 V CB -1.171 30.689 31.823 0.062 0.000 0.637 178 V HN 0.472 nan 8.190 nan 0.000 0.444 179 A N -0.246 122.546 122.820 -0.046 0.000 1.892 179 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 179 A C 2.416 179.964 177.584 -0.060 0.000 1.188 179 A CA 2.430 54.443 52.037 -0.041 0.000 0.631 179 A CB -0.674 18.299 19.000 -0.046 0.000 0.822 179 A HN 0.495 nan 8.150 nan 0.000 0.447 180 R N -0.596 119.825 120.500 -0.131 0.000 2.096 180 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 180 R C 2.011 178.299 176.300 -0.020 0.000 1.127 180 R CA 1.659 57.644 56.100 -0.192 0.000 0.968 180 R CB -0.417 29.576 30.300 -0.511 0.000 0.861 180 R HN 0.363 nan 8.270 nan 0.000 0.440 181 V N 0.850 120.840 119.914 0.126 0.000 2.233 181 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 181 V C 2.382 178.545 176.094 0.116 0.000 1.050 181 V CA 2.090 64.525 62.300 0.225 0.000 1.010 181 V CB -0.549 31.408 31.823 0.223 0.000 0.637 181 V HN 0.396 nan 8.190 nan 0.000 0.444 182 R N -0.037 120.505 120.500 0.069 0.000 2.091 182 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 182 R C 2.241 178.561 176.300 0.033 0.000 1.136 182 R CA 1.470 57.597 56.100 0.045 0.000 0.959 182 R CB -0.287 30.031 30.300 0.030 0.000 0.856 182 R HN 0.317 nan 8.270 nan 0.000 0.437 183 K N -0.367 120.044 120.400 0.018 0.000 2.418 183 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 183 K C 0.957 177.566 176.600 0.016 0.000 1.035 183 K CA 0.633 56.924 56.287 0.006 0.000 1.003 183 K CB 0.613 33.103 32.500 -0.017 0.000 0.793 183 K HN -0.067 nan 8.250 nan 0.000 0.494 184 S N 0.326 116.050 115.700 0.040 0.000 2.575 184 S HA 0.153 4.623 4.470 -0.000 0.000 0.237 184 S C -0.301 174.339 174.600 0.066 0.000 0.975 184 S CA -0.315 57.918 58.200 0.056 0.000 0.960 184 S CB 0.036 63.287 63.200 0.084 0.000 0.822 184 S HN 0.205 nan 8.310 nan 0.000 0.472 185 K N 0.557 120.988 120.400 0.052 0.000 3.130 185 K HA -0.220 4.100 4.320 -0.000 0.000 0.282 185 K C 0.760 177.389 176.600 0.049 0.000 1.145 185 K CA 0.485 56.798 56.287 0.044 0.000 0.831 185 K CB -1.880 30.640 32.500 0.033 0.000 1.226 185 K HN 0.633 nan 8.250 nan 0.000 0.478 186 G N -0.409 108.430 108.800 0.065 0.000 2.141 186 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 186 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 186 G C 0.505 175.446 174.900 0.069 0.000 0.984 186 G CA 0.378 45.515 45.100 0.061 0.000 0.660 186 G HN 0.156 nan 8.290 nan 0.000 0.525 187 K N -1.016 119.442 120.400 0.096 0.000 2.355 187 K HA 0.282 4.602 4.320 -0.000 0.000 0.198 187 K C -0.026 176.684 176.600 0.182 0.000 1.039 187 K CA -0.139 56.213 56.287 0.108 0.000 1.075 187 K CB 0.720 33.273 32.500 0.089 0.000 0.870 187 K HN 0.510 nan 8.250 nan 0.000 0.540 188 Y N 0.569 120.905 120.300 0.059 0.000 2.425 188 Y HA 0.530 5.080 4.550 -0.000 0.000 0.344 188 Y C -1.284 174.682 175.900 0.111 0.000 0.969 188 Y CA -1.288 56.863 58.100 0.085 0.000 1.052 188 Y CB 1.679 40.173 38.460 0.056 0.000 1.215 188 Y HN -0.026 nan 8.280 nan 0.000 0.451 189 A N 4.964 127.573 122.820 -0.352 0.000 2.350 189 A HA 0.623 4.943 4.320 -0.000 0.000 0.324 189 A C -2.375 175.007 177.584 -0.337 0.000 1.118 189 A CA -0.545 51.373 52.037 -0.199 0.000 0.783 189 A CB 0.832 19.759 19.000 -0.121 0.000 1.236 189 A HN 0.690 nan 8.150 nan 0.000 0.457 190 Y N 1.635 121.838 120.300 -0.162 0.000 2.393 190 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 190 Y C -1.156 174.764 175.900 0.033 0.000 0.988 190 Y CA -1.438 56.644 58.100 -0.029 0.000 1.078 190 Y CB 1.481 40.057 38.460 0.193 0.000 1.203 190 Y HN 0.558 nan 8.280 nan 0.000 0.453 191 L N 7.824 128.839 121.223 -0.347 0.000 2.287 191 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 191 L C -0.804 175.755 176.870 -0.518 0.000 1.022 191 L CA -0.569 54.109 54.840 -0.270 0.000 0.814 191 L CB 1.030 43.095 42.059 0.010 0.000 1.217 191 L HN 0.685 nan 8.230 nan 0.000 0.420 192 L N -0.114 120.900 121.223 -0.347 0.000 2.720 192 L HA 0.623 4.963 4.340 -0.000 0.000 0.261 192 L C -1.033 175.765 176.870 -0.119 0.000 1.046 192 L CA -1.017 53.657 54.840 -0.276 0.000 0.886 192 L CB 2.021 43.898 42.059 -0.303 0.000 1.493 192 L HN 0.372 nan 8.230 nan 0.000 0.407 193 E N 0.566 120.732 120.200 -0.058 0.000 2.383 193 E HA 0.131 4.481 4.350 -0.000 0.000 0.264 193 E C 0.813 177.426 176.600 0.021 0.000 1.050 193 E CA 0.400 56.772 56.400 -0.046 0.000 0.896 193 E CB 1.397 31.095 29.700 -0.004 0.000 0.982 193 E HN 0.755 nan 8.360 nan 0.000 0.424 194 S N 1.372 117.060 115.700 -0.020 0.000 2.400 194 S HA -0.240 4.229 4.470 -0.000 0.000 0.232 194 S C 1.950 176.631 174.600 0.134 0.000 1.025 194 S CA 1.653 59.870 58.200 0.028 0.000 0.993 194 S CB -0.806 62.377 63.200 -0.029 0.000 0.808 194 S HN 0.728 nan 8.310 nan 0.000 0.478 195 T N 1.058 115.705 114.554 0.154 0.000 2.635 195 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 195 T C 1.800 176.852 174.700 0.586 0.000 1.040 195 T CA 1.744 64.057 62.100 0.355 0.000 1.156 195 T CB -0.675 68.421 68.868 0.380 0.000 0.863 195 T HN 0.359 nan 8.240 nan 0.000 0.430 196 M N 1.292 121.148 119.600 0.427 0.000 2.254 196 M HA 0.073 4.552 4.480 -0.000 0.000 0.265 196 M C 2.488 178.981 176.300 0.321 0.000 1.066 196 M CA 0.908 56.425 55.300 0.362 0.000 1.123 196 M CB -0.418 32.370 32.600 0.314 0.000 1.388 196 M HN 0.207 nan 8.290 nan 0.000 0.425 197 N N 0.732 119.588 118.700 0.259 0.000 2.058 197 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 197 N C 1.366 177.011 175.510 0.225 0.000 1.037 197 N CA 1.608 54.782 53.050 0.206 0.000 0.848 197 N CB -0.058 38.512 38.487 0.138 0.000 1.021 197 N HN 0.405 nan 8.380 nan 0.000 0.422 198 E N -1.297 119.079 120.200 0.293 0.000 2.265 198 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 198 E C 1.471 178.299 176.600 0.381 0.000 0.996 198 E CA 0.623 57.236 56.400 0.355 0.000 0.832 198 E CB -0.140 29.815 29.700 0.424 0.000 0.756 198 E HN 0.494 nan 8.360 nan 0.000 0.491 199 Y N 1.062 121.460 120.300 0.163 0.000 2.176 199 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 199 Y C 1.905 177.742 175.900 -0.105 0.000 1.122 199 Y CA 1.141 59.101 58.100 -0.233 0.000 1.128 199 Y CB -0.034 38.058 38.460 -0.612 0.000 1.005 199 Y HN -0.080 nan 8.280 nan 0.000 0.509 200 I N 1.025 121.530 120.570 -0.109 0.000 2.226 200 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 200 I C 2.356 178.415 176.117 -0.097 0.000 1.100 200 I CA 1.747 62.964 61.300 -0.137 0.000 1.374 200 I CB -1.424 36.621 38.000 0.075 0.000 1.057 200 I HN 0.425 nan 8.210 nan 0.000 0.413 201 E N 0.561 120.762 120.200 0.001 0.000 2.219 201 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 201 E C 1.075 177.676 176.600 0.001 0.000 0.998 201 E CA 1.015 57.434 56.400 0.031 0.000 0.818 201 E CB 0.223 29.980 29.700 0.094 0.000 0.741 201 E HN 0.403 nan 8.360 nan 0.000 0.477 202 Q N 0.257 120.020 119.800 -0.063 0.000 2.211 202 Q HA 0.170 4.509 4.340 -0.000 0.000 0.231 202 Q C -0.545 175.360 176.000 -0.159 0.000 0.865 202 Q CA 0.111 55.877 55.803 -0.061 0.000 0.997 202 Q CB 0.714 29.452 28.738 -0.001 0.000 1.101 202 Q HN -0.012 nan 8.270 nan 0.000 0.468 203 R N 0.387 120.778 120.500 -0.180 0.000 2.561 203 R HA 0.394 4.734 4.340 -0.000 0.000 0.297 203 R C -0.243 176.003 176.300 -0.091 0.000 0.969 203 R CA -0.718 55.265 56.100 -0.194 0.000 0.879 203 R CB 1.638 31.760 30.300 -0.297 0.000 1.178 203 R HN -0.018 nan 8.270 nan 0.000 0.445 204 K N 2.853 123.215 120.400 -0.062 0.000 2.414 204 K HA 0.063 4.383 4.320 -0.000 0.000 0.272 204 K C -1.325 175.260 176.600 -0.024 0.000 0.993 204 K CA -0.867 55.401 56.287 -0.030 0.000 0.964 204 K CB 0.536 33.025 32.500 -0.018 0.000 0.925 204 K HN 0.263 nan 8.250 nan 0.000 0.487 205 P HA 0.078 nan 4.420 nan 0.000 0.256 205 P C -0.728 176.573 177.300 0.000 0.000 1.335 205 P CA -0.021 63.078 63.100 -0.002 0.000 0.808 205 P CB -0.323 31.380 31.700 0.005 0.000 1.305 206 c N 0.719 119.316 118.600 -0.005 0.000 4.365 206 c HA -0.124 4.446 4.570 -0.000 0.000 0.299 206 c C 1.181 175.280 174.090 0.014 0.000 1.409 206 c CA 1.055 57.385 56.329 0.002 0.000 2.007 206 c CB -3.000 39.512 42.510 0.004 0.000 1.264 206 c HN 0.509 nan 8.230 nan 0.000 0.777 207 D N -0.284 120.127 120.400 0.018 0.000 2.398 207 D HA 0.172 4.811 4.640 -0.000 0.000 0.210 207 D C 0.643 176.965 176.300 0.037 0.000 1.094 207 D CA 0.887 54.903 54.000 0.026 0.000 0.839 207 D CB -0.004 40.811 40.800 0.025 0.000 0.963 207 D HN 0.702 nan 8.370 nan 0.000 0.506 208 T N -2.512 112.066 114.554 0.041 0.000 2.940 208 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 208 T C -0.200 174.533 174.700 0.056 0.000 1.045 208 T CA -0.955 61.180 62.100 0.057 0.000 1.018 208 T CB 2.386 71.299 68.868 0.076 0.000 1.151 208 T HN 0.162 nan 8.240 nan 0.000 0.529 209 M N 0.579 120.217 119.600 0.064 0.000 2.490 209 M HA 0.436 4.916 4.480 -0.000 0.000 0.286 209 M C -1.979 174.359 176.300 0.063 0.000 1.185 209 M CA -0.773 54.564 55.300 0.061 0.000 0.912 209 M CB 2.120 34.748 32.600 0.047 0.000 1.744 209 M HN 0.714 nan 8.290 nan 0.000 0.494 210 K N 3.592 124.031 120.400 0.065 0.000 2.312 210 K HA 0.507 4.827 4.320 -0.000 0.000 0.287 210 K C -1.105 175.516 176.600 0.036 0.000 1.062 210 K CA -0.293 56.027 56.287 0.054 0.000 0.934 210 K CB 0.659 33.198 32.500 0.065 0.000 1.027 210 K HN 0.579 nan 8.250 nan 0.000 0.478 211 V N 0.749 120.676 119.914 0.023 0.000 2.581 211 V HA 0.864 4.984 4.120 -0.000 0.000 0.303 211 V C 0.288 176.386 176.094 0.006 0.000 1.041 211 V CA 0.030 62.337 62.300 0.013 0.000 0.907 211 V CB 0.793 32.620 31.823 0.006 0.000 0.994 211 V HN 1.033 nan 8.190 nan 0.000 0.442 212 G N 2.535 111.339 108.800 0.006 0.000 2.725 212 G HA2 0.329 4.288 3.960 -0.000 0.000 0.220 212 G HA3 0.329 4.288 3.960 -0.000 0.000 0.220 212 G C 0.148 175.049 174.900 0.002 0.000 1.357 212 G CA -0.099 45.004 45.100 0.005 0.000 0.866 212 G HN 1.969 nan 8.290 nan 0.000 0.548 213 G N -0.628 108.174 108.800 0.005 0.000 2.522 213 G HA2 0.551 4.511 3.960 -0.000 0.000 0.304 213 G HA3 0.551 4.511 3.960 -0.000 0.000 0.304 213 G C -0.051 174.838 174.900 -0.018 0.000 1.210 213 G CA -0.238 44.859 45.100 -0.004 0.000 0.960 213 G HN 0.799 nan 8.290 nan 0.000 0.497 214 N N -0.673 118.002 118.700 -0.043 0.000 2.530 214 N HA 0.166 4.905 4.740 -0.000 0.000 0.277 214 N C 0.956 176.411 175.510 -0.092 0.000 1.168 214 N CA -0.641 52.355 53.050 -0.090 0.000 0.979 214 N CB 1.785 40.199 38.487 -0.122 0.000 1.141 214 N HN 0.132 nan 8.380 nan 0.000 0.459 215 L N 0.526 121.636 121.223 -0.188 0.000 2.341 215 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 215 L C 0.487 177.182 176.870 -0.292 0.000 1.115 215 L CA 1.180 55.877 54.840 -0.238 0.000 0.820 215 L CB -0.499 41.203 42.059 -0.594 0.000 0.944 215 L HN 0.666 nan 8.230 nan 0.000 0.452 216 D N -3.903 116.290 120.400 -0.345 0.000 2.677 216 D HA 0.358 4.997 4.640 -0.000 0.000 0.298 216 D C -0.923 175.248 176.300 -0.214 0.000 1.250 216 D CA -0.687 53.149 54.000 -0.272 0.000 0.888 216 D CB 1.093 41.650 40.800 -0.405 0.000 1.397 216 D HN -0.257 nan 8.370 nan 0.000 0.461 217 S N -0.808 114.790 115.700 -0.170 0.000 2.707 217 S HA 0.661 5.131 4.470 -0.000 0.000 0.303 217 S C -0.476 174.019 174.600 -0.175 0.000 1.132 217 S CA -0.933 57.169 58.200 -0.164 0.000 1.046 217 S CB 1.204 64.333 63.200 -0.118 0.000 1.004 217 S HN 0.645 nan 8.310 nan 0.000 0.483 218 K N 0.953 121.219 120.400 -0.222 0.000 2.308 218 K HA 0.891 5.211 4.320 -0.000 0.000 0.268 218 K C -0.447 175.971 176.600 -0.302 0.000 0.992 218 K CA -1.316 54.829 56.287 -0.236 0.000 0.836 218 K CB 0.795 33.154 32.500 -0.235 0.000 1.507 218 K HN 0.563 nan 8.250 nan 0.000 0.394 219 G N -0.313 108.289 108.800 -0.330 0.000 2.660 219 G HA2 0.576 4.536 3.960 -0.000 0.000 0.294 219 G HA3 0.576 4.536 3.960 -0.000 0.000 0.294 219 G C -1.956 172.706 174.900 -0.396 0.000 1.369 219 G CA -0.562 44.302 45.100 -0.392 0.000 0.912 219 G HN 0.284 nan 8.290 nan 0.000 0.479 220 Y N -0.320 119.672 120.300 -0.513 0.000 2.361 220 Y HA 0.728 5.278 4.550 -0.000 0.000 0.332 220 Y C 0.813 176.336 175.900 -0.627 0.000 1.101 220 Y CA -1.233 56.500 58.100 -0.611 0.000 1.137 220 Y CB 2.228 40.142 38.460 -0.911 0.000 1.207 220 Y HN 0.730 nan 8.280 nan 0.000 0.463 221 G N 2.386 111.187 108.800 0.002 0.000 2.620 221 G HA2 0.617 4.577 3.960 -0.000 0.000 0.301 221 G HA3 0.617 4.577 3.960 -0.000 0.000 0.301 221 G C -1.310 173.983 174.900 0.655 0.000 1.347 221 G CA -0.906 44.393 45.100 0.332 0.000 0.971 221 G HN 0.551 nan 8.290 nan 0.000 0.488 222 I N 1.399 122.305 120.570 0.561 0.000 2.496 222 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 222 I C 0.800 177.011 176.117 0.157 0.000 1.080 222 I CA -0.183 61.307 61.300 0.316 0.000 1.404 222 I CB 1.439 39.539 38.000 0.168 0.000 1.403 222 I HN 0.503 nan 8.210 nan 0.000 0.539 223 A N 5.032 127.830 122.820 -0.037 0.000 2.324 223 A HA 0.830 5.150 4.320 -0.000 0.000 0.330 223 A C -0.135 177.304 177.584 -0.241 0.000 1.165 223 A CA -0.405 51.421 52.037 -0.352 0.000 0.813 223 A CB 1.115 19.765 19.000 -0.583 0.000 1.197 223 A HN 0.730 nan 8.150 nan 0.000 0.484 224 T N 0.215 114.608 114.554 -0.267 0.000 2.903 224 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 224 T C -3.208 171.354 174.700 -0.230 0.000 1.093 224 T CA -1.960 60.019 62.100 -0.202 0.000 1.002 224 T CB 1.857 70.643 68.868 -0.137 0.000 1.127 224 T HN 0.414 nan 8.240 nan 0.000 0.488 225 P HA 0.202 nan 4.420 nan 0.000 0.269 225 P C -0.457 176.747 177.300 -0.160 0.000 1.209 225 P CA -0.434 62.547 63.100 -0.198 0.000 0.776 225 P CB 0.593 32.191 31.700 -0.169 0.000 0.876 226 K N 1.042 121.347 120.400 -0.159 0.000 2.489 226 K HA 0.231 4.551 4.320 -0.000 0.000 0.278 226 K C 1.423 177.969 176.600 -0.090 0.000 1.000 226 K CA 1.261 57.478 56.287 -0.117 0.000 1.012 226 K CB -0.474 31.960 32.500 -0.111 0.000 0.903 226 K HN 0.825 nan 8.250 nan 0.000 0.485 227 G N 1.518 110.276 108.800 -0.070 0.000 2.234 227 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.260 227 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.260 227 G C 0.288 175.156 174.900 -0.055 0.000 0.987 227 G CA 0.391 45.459 45.100 -0.054 0.000 0.625 227 G HN 0.650 nan 8.290 nan 0.000 0.532 228 S N 0.797 116.456 115.700 -0.070 0.000 2.642 228 S HA 0.306 4.775 4.470 -0.000 0.000 0.308 228 S C 1.948 176.517 174.600 -0.051 0.000 1.255 228 S CA 1.134 59.291 58.200 -0.071 0.000 1.057 228 S CB 0.527 63.672 63.200 -0.091 0.000 0.785 228 S HN 1.626 nan 8.310 nan 0.000 0.500 229 S N 5.105 120.777 115.700 -0.045 0.000 2.481 229 S HA -0.003 4.466 4.470 -0.000 0.000 0.231 229 S C 1.592 176.184 174.600 -0.015 0.000 0.996 229 S CA 0.515 58.700 58.200 -0.025 0.000 0.942 229 S CB -0.432 62.757 63.200 -0.019 0.000 0.768 229 S HN 0.750 nan 8.310 nan 0.000 0.520 230 L N 1.002 122.204 121.223 -0.035 0.000 2.376 230 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 230 L C 2.818 179.690 176.870 0.004 0.000 1.133 230 L CA 0.869 55.701 54.840 -0.013 0.000 0.816 230 L CB -0.517 41.498 42.059 -0.074 0.000 0.933 230 L HN 0.359 nan 8.230 nan 0.000 0.449 231 R N 0.421 120.913 120.500 -0.014 0.000 2.094 231 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 231 R C 2.107 178.418 176.300 0.018 0.000 1.137 231 R CA 2.397 58.493 56.100 -0.007 0.000 0.943 231 R CB -0.478 29.810 30.300 -0.020 0.000 0.850 231 R HN 0.172 nan 8.270 nan 0.000 0.433 232 T N 0.954 115.520 114.554 0.019 0.000 2.770 232 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 232 T C -1.109 173.614 174.700 0.037 0.000 1.039 232 T CA 1.239 63.355 62.100 0.026 0.000 1.142 232 T CB -0.798 68.082 68.868 0.019 0.000 0.868 232 T HN 0.323 nan 8.240 nan 0.000 0.435 233 P HA -0.072 nan 4.420 nan 0.000 0.216 233 P C 1.951 179.293 177.300 0.069 0.000 1.150 233 P CA 0.782 63.921 63.100 0.064 0.000 0.837 233 P CB -0.425 31.328 31.700 0.089 0.000 0.786 234 V N -1.164 118.798 119.914 0.080 0.000 2.358 234 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 234 V C 2.136 178.265 176.094 0.057 0.000 1.047 234 V CA 2.508 64.855 62.300 0.078 0.000 1.035 234 V CB -1.835 30.047 31.823 0.099 0.000 0.658 234 V HN -0.006 nan 8.190 nan 0.000 0.452 235 N N 0.675 119.408 118.700 0.056 0.000 2.120 235 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 235 N C 1.684 177.217 175.510 0.038 0.000 1.024 235 N CA 2.353 55.437 53.050 0.056 0.000 0.852 235 N CB -0.524 37.993 38.487 0.050 0.000 1.003 235 N HN 0.617 nan 8.380 nan 0.000 0.424 236 L N -0.359 120.882 121.223 0.029 0.000 2.046 236 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 236 L C 2.473 179.338 176.870 -0.008 0.000 1.077 236 L CA 1.178 56.027 54.840 0.016 0.000 0.747 236 L CB -0.671 41.401 42.059 0.021 0.000 0.896 236 L HN 0.220 nan 8.230 nan 0.000 0.432 237 A N -0.161 122.650 122.820 -0.015 0.000 1.902 237 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 237 A C 2.369 179.887 177.584 -0.109 0.000 1.181 237 A CA 1.787 53.773 52.037 -0.085 0.000 0.623 237 A CB -0.850 18.121 19.000 -0.048 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.262 120.157 119.914 -0.032 0.000 2.287 238 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 238 V C 2.585 178.686 176.094 0.012 0.000 1.053 238 V CA 2.014 64.320 62.300 0.010 0.000 1.027 238 V CB -0.781 31.098 31.823 0.092 0.000 0.646 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.314 120.915 121.223 0.009 0.000 2.042 239 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 239 L C 2.579 179.433 176.870 -0.026 0.000 1.076 239 L CA 2.144 56.985 54.840 0.002 0.000 0.749 239 L CB -0.661 41.402 42.059 0.006 0.000 0.893 239 L HN 0.313 nan 8.230 nan 0.000 0.432 240 K N 0.559 120.922 120.400 -0.062 0.000 2.032 240 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 240 K C 2.108 178.637 176.600 -0.119 0.000 1.048 240 K CA 1.349 57.578 56.287 -0.097 0.000 0.927 240 K CB -0.096 32.312 32.500 -0.153 0.000 0.712 240 K HN 0.184 nan 8.250 nan 0.000 0.441 241 L N 0.105 121.236 121.223 -0.153 0.000 2.056 241 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 241 L C 2.612 179.463 176.870 -0.032 0.000 1.078 241 L CA 1.215 55.984 54.840 -0.119 0.000 0.749 241 L CB -0.654 41.323 42.059 -0.136 0.000 0.901 241 L HN 0.319 nan 8.230 nan 0.000 0.433 242 S N 0.328 116.027 115.700 -0.002 0.000 2.377 242 S HA -0.288 4.182 4.470 -0.000 0.000 0.224 242 S C 1.838 176.445 174.600 0.010 0.000 1.042 242 S CA 2.054 60.269 58.200 0.025 0.000 1.086 242 S CB -0.215 63.005 63.200 0.033 0.000 0.995 242 S HN 0.440 nan 8.310 nan 0.000 0.428 243 E N 0.136 120.335 120.200 -0.002 0.000 2.160 243 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 243 E C 2.032 178.631 176.600 -0.001 0.000 0.991 243 E CA 1.133 57.532 56.400 -0.002 0.000 0.810 243 E CB -0.052 29.645 29.700 -0.005 0.000 0.742 243 E HN 0.625 nan 8.360 nan 0.000 0.466 244 Q N -0.863 118.933 119.800 -0.007 0.000 2.320 244 Q HA 0.104 4.444 4.340 -0.000 0.000 0.201 244 Q C 1.091 177.096 176.000 0.009 0.000 0.910 244 Q CA 0.690 56.494 55.803 0.001 0.000 0.946 244 Q CB 1.330 30.067 28.738 -0.002 0.000 1.062 244 Q HN 0.385 nan 8.270 nan 0.000 0.503 245 G N 0.654 109.462 108.800 0.013 0.000 2.159 245 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 245 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 245 G C 0.925 175.845 174.900 0.034 0.000 0.977 245 G CA 0.428 45.543 45.100 0.025 0.000 0.652 245 G HN 0.291 nan 8.290 nan 0.000 0.531 246 V N 0.794 120.722 119.914 0.022 0.000 2.358 246 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 246 V C 2.895 179.015 176.094 0.043 0.000 1.047 246 V CA 2.256 64.568 62.300 0.020 0.000 1.035 246 V CB -0.419 31.396 31.823 -0.013 0.000 0.658 246 V HN 0.511 nan 8.190 nan 0.000 0.452 247 L N -0.339 120.925 121.223 0.067 0.000 2.093 247 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 247 L C 2.344 179.329 176.870 0.192 0.000 1.085 247 L CA 1.413 56.342 54.840 0.149 0.000 0.755 247 L CB -0.800 41.373 42.059 0.189 0.000 0.904 247 L HN 0.360 nan 8.230 nan 0.000 0.435 248 D N 0.476 120.950 120.400 0.124 0.000 2.117 248 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 248 D C 2.138 178.520 176.300 0.136 0.000 0.982 248 D CA 1.068 55.136 54.000 0.114 0.000 0.828 248 D CB -0.036 40.806 40.800 0.069 0.000 0.967 248 D HN 0.298 nan 8.370 nan 0.000 0.464 249 K N 0.155 120.622 120.400 0.111 0.000 2.063 249 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 249 K C 2.032 178.726 176.600 0.157 0.000 1.048 249 K CA 0.581 56.933 56.287 0.107 0.000 0.928 249 K CB -0.059 32.482 32.500 0.069 0.000 0.713 249 K HN 0.027 nan 8.250 nan 0.000 0.442 250 L N 1.581 122.918 121.223 0.190 0.000 2.093 250 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 250 L C 2.260 179.506 176.870 0.625 0.000 1.085 250 L CA 1.650 56.674 54.840 0.307 0.000 0.755 250 L CB -0.611 41.462 42.059 0.025 0.000 0.904 250 L HN 0.109 nan 8.230 nan 0.000 0.435 251 K N -0.668 120.054 120.400 0.537 0.000 2.025 251 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 251 K C 1.919 178.759 176.600 0.401 0.000 1.049 251 K CA 1.141 57.647 56.287 0.365 0.000 0.933 251 K CB 0.067 32.521 32.500 -0.076 0.000 0.714 251 K HN 0.267 nan 8.250 nan 0.000 0.438 252 N N 1.550 120.449 118.700 0.332 0.000 2.104 252 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 252 N C 1.609 177.280 175.510 0.269 0.000 1.024 252 N CA 1.273 54.541 53.050 0.364 0.000 0.853 252 N CB -0.228 38.415 38.487 0.261 0.000 1.008 252 N HN 0.281 nan 8.380 nan 0.000 0.424 253 K N -0.154 120.346 120.400 0.168 0.000 2.020 253 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 253 K C 1.599 178.112 176.600 -0.145 0.000 1.050 253 K CA 1.651 57.893 56.287 -0.075 0.000 0.929 253 K CB -0.227 32.129 32.500 -0.240 0.000 0.714 253 K HN 0.223 nan 8.250 nan 0.000 0.443 254 W N -1.139 120.336 121.300 0.292 0.000 2.863 254 W HA 0.099 4.759 4.660 -0.000 0.000 0.258 254 W C 1.828 178.409 176.519 0.102 0.000 1.298 254 W CA -0.623 56.837 57.345 0.191 0.000 1.451 254 W CB 0.101 29.657 29.460 0.161 0.000 1.107 254 W HN 0.200 nan 8.180 nan 0.000 0.641 255 W N -1.972 119.327 121.300 -0.002 0.000 2.726 255 W HA -0.035 4.625 4.660 -0.000 0.000 0.285 255 W C 1.493 177.771 176.519 -0.401 0.000 1.110 255 W CA 0.802 57.932 57.345 -0.359 0.000 1.579 255 W CB -0.717 28.096 29.460 -1.077 0.000 1.118 255 W HN -0.114 nan 8.180 nan 0.000 0.556 256 Y N 0.286 120.787 120.300 0.336 0.000 2.464 256 Y HA 0.015 4.565 4.550 -0.000 0.000 0.288 256 Y C 2.053 178.013 175.900 0.099 0.000 1.133 256 Y CA 0.209 58.419 58.100 0.184 0.000 1.223 256 Y CB -1.137 37.419 38.460 0.160 0.000 1.187 256 Y HN -0.223 nan 8.280 nan 0.000 0.539 257 D N 1.235 121.745 120.400 0.184 0.000 2.133 257 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 257 D C 1.071 177.395 176.300 0.040 0.000 0.997 257 D CA 1.717 55.765 54.000 0.080 0.000 0.840 257 D CB -0.307 40.500 40.800 0.010 0.000 0.947 257 D HN 0.505 nan 8.370 nan 0.000 0.452 258 K N 0.459 120.871 120.400 0.020 0.000 2.493 258 K HA 0.382 4.701 4.320 -0.000 0.000 0.207 258 K C 0.841 177.453 176.600 0.020 0.000 1.033 258 K CA -0.324 55.968 56.287 0.009 0.000 1.161 258 K CB 0.549 33.037 32.500 -0.020 0.000 0.873 258 K HN -0.124 nan 8.250 nan 0.000 0.491 259 G N 1.703 110.531 108.800 0.047 0.000 2.340 259 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.245 259 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.245 259 G C -0.197 174.715 174.900 0.020 0.000 1.294 259 G CA -0.419 44.702 45.100 0.035 0.000 0.896 259 G HN 0.425 nan 8.290 nan 0.000 0.522 260 E N 1.002 121.196 120.200 -0.011 0.000 2.465 260 E HA 0.092 4.441 4.350 -0.000 0.000 0.195 260 E C 0.599 177.199 176.600 -0.000 0.000 1.028 260 E CA -0.167 56.227 56.400 -0.009 0.000 0.899 260 E CB 0.493 30.176 29.700 -0.029 0.000 1.032 260 E HN 0.432 nan 8.360 nan 0.000 0.468 261 c N 0.587 119.195 118.600 0.013 0.000 3.255 261 c HA 0.447 5.016 4.570 -0.000 0.000 0.282 261 c C 1.110 175.217 174.090 0.028 0.000 1.441 261 c CA -0.109 56.231 56.329 0.018 0.000 1.785 261 c CB -0.556 41.966 42.510 0.019 0.000 2.583 261 c HN 0.609 nan 8.230 nan 0.000 0.615 262 G N 0.000 108.819 108.800 0.032 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 262 G CA 0.000 45.120 45.100 0.032 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925