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 2pjb_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.689 174.700 -0.019 0.000 1.109 5 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 5 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 6 G N 1.176 109.975 108.800 -0.002 0.000 2.544 6 G HA2 0.387 4.347 3.960 0.000 0.000 0.242 6 G HA3 0.387 4.347 3.960 0.000 0.000 0.242 6 G C -0.204 174.706 174.900 0.015 0.000 1.247 6 G CA -0.111 44.999 45.100 0.017 0.000 0.840 6 G HN 0.831 nan 8.290 nan 0.000 0.578 7 H N 0.285 119.320 119.070 -0.059 0.000 2.582 7 H HA 0.444 5.000 4.556 0.000 0.000 0.345 7 H C -0.592 174.658 175.328 -0.130 0.000 1.104 7 H CA 0.324 56.295 56.048 -0.127 0.000 1.390 7 H CB 1.391 31.071 29.762 -0.137 0.000 1.461 7 H HN 0.414 nan 8.280 nan 0.000 0.551 8 S N 3.749 119.001 115.700 -0.746 0.000 2.541 8 S HA 0.216 4.686 4.470 0.000 0.000 0.280 8 S C -0.239 173.955 174.600 -0.677 0.000 1.112 8 S CA -0.669 57.252 58.200 -0.463 0.000 0.925 8 S CB 0.730 63.823 63.200 -0.179 0.000 1.067 8 S HN 0.616 nan 8.310 nan 0.000 0.479 9 Y N 1.860 122.013 120.300 -0.245 0.000 2.544 9 Y HA 0.244 4.794 4.550 0.000 0.000 0.286 9 Y C 1.735 177.689 175.900 0.090 0.000 1.141 9 Y CA 0.444 58.503 58.100 -0.068 0.000 1.299 9 Y CB 0.338 38.792 38.460 -0.010 0.000 1.030 9 Y HN 0.672 nan 8.280 nan 0.000 0.543 10 E N 0.059 120.343 120.200 0.140 0.000 2.569 10 E HA 0.153 4.503 4.350 0.000 0.000 0.205 10 E C -0.238 176.304 176.600 -0.095 0.000 1.006 10 E CA 0.055 56.498 56.400 0.072 0.000 0.985 10 E CB 0.419 30.190 29.700 0.117 0.000 1.060 10 E HN 0.277 nan 8.360 nan 0.000 0.460 11 K N 0.371 120.678 120.400 -0.156 0.000 2.443 11 K HA 0.361 4.681 4.320 0.000 0.000 0.251 11 K C -1.159 175.330 176.600 -0.184 0.000 0.972 11 K CA -0.935 55.239 56.287 -0.190 0.000 0.833 11 K CB 1.628 34.085 32.500 -0.070 0.000 1.317 11 K HN -0.103 nan 8.250 nan 0.000 0.441 12 Y N 1.197 121.597 120.300 0.168 0.000 2.402 12 Y HA 0.125 4.675 4.550 0.000 0.000 0.333 12 Y C 0.522 176.589 175.900 0.279 0.000 1.076 12 Y CA -0.255 57.983 58.100 0.230 0.000 1.299 12 Y CB 0.344 39.009 38.460 0.342 0.000 1.197 12 Y HN 0.287 nan 8.280 nan 0.000 0.517 13 N N 3.145 122.004 118.700 0.265 0.000 2.405 13 N HA 0.142 4.882 4.740 0.000 0.000 0.299 13 N C -0.577 174.759 175.510 -0.289 0.000 1.075 13 N CA -0.744 52.299 53.050 -0.011 0.000 0.884 13 N CB 1.361 39.784 38.487 -0.106 0.000 1.194 13 N HN 0.671 nan 8.380 nan 0.000 0.491 14 N N 0.429 118.540 118.700 -0.982 0.000 2.317 14 N HA -0.046 4.694 4.740 0.000 0.000 0.245 14 N C 1.099 176.380 175.510 -0.383 0.000 1.294 14 N CA -0.494 51.695 53.050 -1.435 0.000 0.924 14 N CB 0.947 38.495 38.487 -1.564 0.000 1.186 14 N HN 0.689 nan 8.380 nan 0.000 0.495 15 W N 0.399 121.480 121.300 -0.366 0.000 2.338 15 W HA -0.223 4.438 4.660 0.000 0.000 0.304 15 W C 1.465 177.965 176.519 -0.032 0.000 1.212 15 W CA 1.772 59.101 57.345 -0.027 0.000 1.264 15 W CB 0.038 29.533 29.460 0.059 0.000 1.142 15 W HN 0.824 nan 8.180 nan 0.000 0.512 16 E N -0.263 119.815 120.200 -0.203 0.000 2.097 16 E HA -0.246 4.104 4.350 0.000 0.000 0.196 16 E C 1.983 178.406 176.600 -0.295 0.000 1.000 16 E CA 2.564 58.795 56.400 -0.281 0.000 0.804 16 E CB -0.341 29.273 29.700 -0.143 0.000 0.740 16 E HN 0.076 nan 8.360 nan 0.000 0.454 17 T N 0.984 115.399 114.554 -0.231 0.000 2.777 17 T HA -0.089 4.261 4.350 0.000 0.000 0.266 17 T C 1.894 176.536 174.700 -0.097 0.000 1.040 17 T CA 1.276 63.291 62.100 -0.141 0.000 1.141 17 T CB -0.161 68.633 68.868 -0.124 0.000 0.868 17 T HN 0.196 nan 8.240 nan 0.000 0.444 18 I N 1.030 121.518 120.570 -0.137 0.000 2.226 18 I HA -0.179 3.992 4.170 0.000 0.000 0.245 18 I C 2.754 178.745 176.117 -0.209 0.000 1.100 18 I CA 1.444 62.706 61.300 -0.062 0.000 1.374 18 I CB -0.417 37.611 38.000 0.047 0.000 1.057 18 I HN 0.374 nan 8.210 nan 0.000 0.413 19 E N 1.590 121.378 120.200 -0.688 0.000 2.038 19 E HA -0.265 4.085 4.350 0.000 0.000 0.195 19 E C 2.279 178.627 176.600 -0.418 0.000 1.000 19 E CA 1.553 57.527 56.400 -0.709 0.000 0.803 19 E CB -0.082 29.111 29.700 -0.845 0.000 0.750 19 E HN 0.456 nan 8.360 nan 0.000 0.448 20 A N 0.580 123.226 122.820 -0.291 0.000 1.940 20 A HA -0.198 4.122 4.320 0.000 0.000 0.219 20 A C 1.888 179.362 177.584 -0.183 0.000 1.176 20 A CA 1.470 53.385 52.037 -0.203 0.000 0.631 20 A CB -1.210 17.710 19.000 -0.132 0.000 0.814 20 A HN 0.734 nan 8.150 nan 0.000 0.446 21 W N 1.802 122.900 121.300 -0.337 0.000 2.358 21 W HA -0.226 4.434 4.660 0.000 0.000 0.303 21 W C 2.473 178.780 176.519 -0.353 0.000 1.208 21 W CA 2.961 60.062 57.345 -0.407 0.000 1.274 21 W CB -0.603 28.491 29.460 -0.610 0.000 1.138 21 W HN 0.405 nan 8.180 nan 0.000 0.515 22 T N -1.024 113.237 114.554 -0.488 0.000 2.788 22 T HA -0.286 4.064 4.350 0.000 0.000 0.268 22 T C 1.871 176.182 174.700 -0.648 0.000 1.044 22 T CA 1.754 63.406 62.100 -0.746 0.000 1.139 22 T CB -0.634 67.913 68.868 -0.534 0.000 0.867 22 T HN 0.349 nan 8.240 nan 0.000 0.454 23 K N 0.582 120.675 120.400 -0.510 0.000 2.025 23 K HA -0.155 4.165 4.320 0.000 0.000 0.207 23 K C 2.649 179.046 176.600 -0.339 0.000 1.049 23 K CA 1.460 57.521 56.287 -0.377 0.000 0.933 23 K CB -0.214 32.112 32.500 -0.291 0.000 0.714 23 K HN 0.354 nan 8.250 nan 0.000 0.438 24 Q N 0.790 120.379 119.800 -0.351 0.000 2.046 24 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 24 Q C 1.916 177.716 176.000 -0.334 0.000 0.975 24 Q CA 1.732 57.367 55.803 -0.281 0.000 0.836 24 Q CB -0.497 28.111 28.738 -0.217 0.000 0.896 24 Q HN 0.209 nan 8.270 nan 0.000 0.428 25 V N -0.035 119.546 119.914 -0.554 0.000 2.490 25 V HA -0.238 3.882 4.120 0.000 0.000 0.250 25 V C 1.755 177.627 176.094 -0.369 0.000 1.061 25 V CA 2.447 64.443 62.300 -0.507 0.000 1.064 25 V CB -0.556 30.744 31.823 -0.871 0.000 0.670 25 V HN 0.579 nan 8.190 nan 0.000 0.461 26 T N -0.428 113.892 114.554 -0.390 0.000 2.770 26 T HA -0.127 4.223 4.350 0.000 0.000 0.263 26 T C 2.052 176.641 174.700 -0.185 0.000 1.039 26 T CA 1.760 63.703 62.100 -0.261 0.000 1.142 26 T CB -0.256 68.460 68.868 -0.253 0.000 0.868 26 T HN 0.557 nan 8.240 nan 0.000 0.435 27 S N 1.411 117.001 115.700 -0.184 0.000 2.383 27 S HA -0.114 4.356 4.470 0.000 0.000 0.229 27 S C 1.981 176.516 174.600 -0.108 0.000 1.030 27 S CA 1.066 59.188 58.200 -0.130 0.000 1.002 27 S CB -0.271 62.854 63.200 -0.124 0.000 0.829 27 S HN 0.601 nan 8.310 nan 0.000 0.467 28 E N 0.897 121.024 120.200 -0.123 0.000 2.358 28 E HA 0.067 4.417 4.350 0.000 0.000 0.195 28 E C 0.040 176.592 176.600 -0.080 0.000 1.010 28 E CA 0.396 56.742 56.400 -0.091 0.000 0.856 28 E CB 0.095 29.742 29.700 -0.090 0.000 0.795 28 E HN 0.383 nan 8.360 nan 0.000 0.504 29 N N 0.560 119.201 118.700 -0.099 0.000 2.646 29 N HA 0.077 4.817 4.740 0.000 0.000 0.296 29 N C -2.290 173.166 175.510 -0.090 0.000 1.886 29 N CA -0.623 52.375 53.050 -0.087 0.000 0.855 29 N CB 1.234 39.664 38.487 -0.094 0.000 1.336 29 N HN 0.063 nan 8.380 nan 0.000 0.496 30 P HA -0.093 nan 4.420 nan 0.000 0.226 30 P C 0.657 177.919 177.300 -0.064 0.000 1.153 30 P CA 1.163 64.221 63.100 -0.069 0.000 0.777 30 P CB 0.226 31.892 31.700 -0.056 0.000 0.794 31 D N -1.366 118.994 120.400 -0.067 0.000 2.355 31 D HA -0.041 4.600 4.640 0.000 0.000 0.218 31 D C 1.430 177.657 176.300 -0.122 0.000 1.004 31 D CA 0.384 54.340 54.000 -0.074 0.000 0.880 31 D CB -0.372 40.395 40.800 -0.056 0.000 0.911 31 D HN 0.130 nan 8.370 nan 0.000 0.528 32 L N -0.527 120.619 121.223 -0.129 0.000 2.902 32 L HA 0.419 4.759 4.340 0.000 0.000 0.254 32 L C -0.039 176.764 176.870 -0.112 0.000 1.115 32 L CA 0.060 54.798 54.840 -0.170 0.000 0.947 32 L CB 0.822 42.763 42.059 -0.196 0.000 1.369 32 L HN -0.069 nan 8.230 nan 0.000 0.538 33 I N -0.396 120.118 120.570 -0.093 0.000 2.533 33 I HA 0.374 4.544 4.170 0.000 0.000 0.290 33 I C -0.478 175.602 176.117 -0.063 0.000 1.056 33 I CA -0.474 60.780 61.300 -0.078 0.000 1.057 33 I CB 2.160 40.092 38.000 -0.114 0.000 1.240 33 I HN -0.007 nan 8.210 nan 0.000 0.423 34 S N 5.661 121.344 115.700 -0.028 0.000 2.500 34 S HA 0.643 5.113 4.470 0.000 0.000 0.301 34 S C -0.677 173.931 174.600 0.014 0.000 1.092 34 S CA -0.920 57.277 58.200 -0.005 0.000 1.030 34 S CB 2.316 65.536 63.200 0.033 0.000 1.031 34 S HN 0.700 nan 8.310 nan 0.000 0.483 35 R N 1.540 122.039 120.500 -0.002 0.000 2.393 35 R HA 0.613 4.953 4.340 0.000 0.000 0.310 35 R C -0.459 175.897 176.300 0.093 0.000 0.968 35 R CA -0.196 55.917 56.100 0.021 0.000 0.867 35 R CB 1.094 31.350 30.300 -0.075 0.000 1.124 35 R HN 0.957 nan 8.270 nan 0.000 0.450 36 T N 0.217 114.862 114.554 0.152 0.000 2.907 36 T HA 0.771 5.121 4.350 0.000 0.000 0.290 36 T C -0.656 174.178 174.700 0.224 0.000 1.066 36 T CA -0.961 61.243 62.100 0.174 0.000 1.012 36 T CB 1.877 70.845 68.868 0.166 0.000 1.184 36 T HN 0.574 nan 8.240 nan 0.000 0.522 37 A N 0.946 123.867 122.820 0.169 0.000 2.330 37 A HA 0.710 5.030 4.320 0.000 0.000 0.327 37 A C 0.877 178.499 177.584 0.064 0.000 1.155 37 A CA -1.171 50.911 52.037 0.076 0.000 0.803 37 A CB 0.189 19.178 19.000 -0.018 0.000 1.208 37 A HN 1.130 nan 8.150 nan 0.000 0.477 38 I N -0.352 120.242 120.570 0.040 0.000 3.928 38 I HA 0.589 4.759 4.170 0.000 0.000 0.335 38 I C 0.566 176.715 176.117 0.053 0.000 1.325 38 I CA 0.264 61.610 61.300 0.077 0.000 1.107 38 I CB -0.030 38.014 38.000 0.073 0.000 1.014 38 I HN 0.764 nan 8.210 nan 0.000 0.400 39 G N 1.163 109.967 108.800 0.007 0.000 2.343 39 G HA2 0.325 4.286 3.960 0.000 0.000 0.289 39 G HA3 0.325 4.286 3.960 0.000 0.000 0.289 39 G C -0.964 173.908 174.900 -0.045 0.000 1.295 39 G CA -0.110 44.984 45.100 -0.010 0.000 0.869 39 G HN 0.259 nan 8.290 nan 0.000 0.522 40 T N -1.783 112.745 114.554 -0.043 0.000 2.887 40 T HA 0.758 5.108 4.350 0.000 0.000 0.288 40 T C 0.694 175.365 174.700 -0.049 0.000 1.021 40 T CA 0.361 62.428 62.100 -0.056 0.000 1.000 40 T CB 1.491 70.331 68.868 -0.048 0.000 1.034 40 T HN 1.626 nan 8.240 nan 0.000 0.467 41 T N -0.062 114.459 114.554 -0.055 0.000 2.754 41 T HA 0.288 4.638 4.350 0.000 0.000 0.286 41 T C 0.932 175.649 174.700 0.028 0.000 0.997 41 T CA -0.692 61.395 62.100 -0.021 0.000 0.982 41 T CB 0.126 68.966 68.868 -0.047 0.000 1.027 41 T HN 0.502 nan 8.240 nan 0.000 0.529 42 F N 0.570 120.485 119.950 -0.059 0.000 2.154 42 F HA 0.032 4.559 4.527 0.000 0.000 0.301 42 F C 1.738 177.519 175.800 -0.033 0.000 1.087 42 F CA 1.444 59.419 58.000 -0.042 0.000 1.274 42 F CB -0.365 38.615 39.000 -0.033 0.000 1.009 42 F HN 0.428 nan 8.300 nan 0.000 0.485 43 L N -0.558 120.672 121.223 0.012 0.000 2.611 43 L HA 0.280 4.620 4.340 0.000 0.000 0.229 43 L C 1.521 178.352 176.870 -0.065 0.000 1.137 43 L CA 0.539 55.345 54.840 -0.056 0.000 0.901 43 L CB -0.711 41.377 42.059 0.048 0.000 1.098 43 L HN 0.388 nan 8.230 nan 0.000 0.456 44 G N -0.089 108.669 108.800 -0.071 0.000 2.132 44 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 44 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 44 G C 0.088 174.983 174.900 -0.009 0.000 0.989 44 G CA -0.330 44.740 45.100 -0.051 0.000 0.676 44 G HN 0.366 nan 8.290 nan 0.000 0.522 45 N N 0.414 119.108 118.700 -0.010 0.000 2.483 45 N HA 0.239 4.979 4.740 0.000 0.000 0.269 45 N C 0.094 175.587 175.510 -0.028 0.000 1.209 45 N CA -0.143 52.929 53.050 0.037 0.000 0.969 45 N CB 0.377 38.842 38.487 -0.038 0.000 1.173 45 N HN 0.470 nan 8.380 nan 0.000 0.475 46 N N 0.602 119.293 118.700 -0.016 0.000 2.422 46 N HA 0.253 4.993 4.740 0.000 0.000 0.264 46 N C -0.275 174.979 175.510 -0.427 0.000 1.063 46 N CA -0.273 52.600 53.050 -0.294 0.000 0.959 46 N CB 1.151 39.310 38.487 -0.547 0.000 1.087 46 N HN 0.365 nan 8.380 nan 0.000 0.483 47 I N 3.907 124.307 120.570 -0.283 0.000 2.260 47 I HA 0.073 4.243 4.170 0.000 0.000 0.297 47 I C -0.406 175.648 176.117 -0.106 0.000 1.143 47 I CA -0.301 60.909 61.300 -0.150 0.000 1.271 47 I CB -0.552 37.406 38.000 -0.070 0.000 1.461 47 I HN 0.381 nan 8.210 nan 0.000 0.530 48 Y N 5.815 126.246 120.300 0.218 0.000 2.336 48 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 48 Y C 0.035 175.997 175.900 0.103 0.000 1.211 48 Y CA -0.479 57.718 58.100 0.161 0.000 1.346 48 Y CB 0.722 39.295 38.460 0.189 0.000 1.271 48 Y HN 0.392 nan 8.280 nan 0.000 0.538 49 L N 3.958 125.313 121.223 0.221 0.000 2.385 49 L HA 0.576 4.916 4.340 0.000 0.000 0.273 49 L C -1.604 175.336 176.870 0.117 0.000 0.990 49 L CA -0.622 54.273 54.840 0.092 0.000 0.821 49 L CB 1.394 43.405 42.059 -0.079 0.000 1.279 49 L HN 0.526 nan 8.230 nan 0.000 0.412 50 L N 4.813 126.095 121.223 0.099 0.000 2.280 50 L HA 0.498 4.838 4.340 0.000 0.000 0.287 50 L C -0.151 176.784 176.870 0.107 0.000 1.023 50 L CA -0.576 54.309 54.840 0.075 0.000 0.819 50 L CB 1.376 43.455 42.059 0.034 0.000 1.212 50 L HN 0.584 nan 8.230 nan 0.000 0.420 51 K N 3.643 124.103 120.400 0.101 0.000 2.263 51 K HA 0.445 4.765 4.320 0.000 0.000 0.282 51 K C -1.146 175.444 176.600 -0.017 0.000 1.089 51 K CA -0.446 55.848 56.287 0.011 0.000 0.907 51 K CB 0.939 33.474 32.500 0.057 0.000 1.148 51 K HN 0.360 nan 8.250 nan 0.000 0.470 52 V N 3.486 123.412 119.914 0.020 0.000 2.370 52 V HA 0.768 4.888 4.120 0.000 0.000 0.283 52 V C 0.355 176.493 176.094 0.074 0.000 1.023 52 V CA -0.298 62.047 62.300 0.074 0.000 0.857 52 V CB 1.000 32.940 31.823 0.196 0.000 0.985 52 V HN 1.022 nan 8.190 nan 0.000 0.443 53 G N 3.720 112.505 108.800 -0.026 0.000 2.350 53 G HA2 0.231 4.192 3.960 0.000 0.000 0.305 53 G HA3 0.231 4.192 3.960 0.000 0.000 0.305 53 G C -1.530 173.276 174.900 -0.156 0.000 1.479 53 G CA -0.963 44.095 45.100 -0.070 0.000 0.949 53 G HN 0.379 nan 8.290 nan 0.000 0.651 54 K N 1.399 121.686 120.400 -0.188 0.000 2.349 54 K HA 0.395 4.715 4.320 0.000 0.000 0.289 54 K C -2.159 174.392 176.600 -0.081 0.000 1.064 54 K CA -1.640 54.542 56.287 -0.176 0.000 0.947 54 K CB 0.836 33.250 32.500 -0.144 0.000 1.007 54 K HN 0.202 nan 8.250 nan 0.000 0.478 55 P HA 0.071 nan 4.420 nan 0.000 0.264 55 P C -0.280 177.010 177.300 -0.016 0.000 1.183 55 P CA 0.118 63.198 63.100 -0.032 0.000 0.763 55 P CB 0.708 32.394 31.700 -0.024 0.000 0.807 56 G N 2.624 111.422 108.800 -0.005 0.000 2.601 56 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 56 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 56 G C -3.235 171.672 174.900 0.011 0.000 1.456 56 G CA -0.915 44.187 45.100 0.003 0.000 0.804 56 G HN 0.322 nan 8.290 nan 0.000 0.499 57 P HA 0.290 nan 4.420 nan 0.000 0.278 57 P C -0.316 176.995 177.300 0.019 0.000 1.238 57 P CA -0.303 62.808 63.100 0.018 0.000 0.794 57 P CB 0.837 32.546 31.700 0.014 0.000 0.955 58 N N -0.587 118.128 118.700 0.024 0.000 2.725 58 N HA -0.157 4.583 4.740 0.000 0.000 0.249 58 N C -0.428 175.097 175.510 0.025 0.000 1.103 58 N CA 1.021 54.086 53.050 0.025 0.000 0.707 58 N CB -1.511 36.986 38.487 0.018 0.000 1.043 58 N HN 0.597 nan 8.380 nan 0.000 0.553 59 K N 0.864 121.280 120.400 0.027 0.000 2.298 59 K HA 0.290 4.610 4.320 0.000 0.000 0.280 59 K C -1.990 174.629 176.600 0.032 0.000 1.032 59 K CA -1.149 55.149 56.287 0.018 0.000 0.958 59 K CB 0.609 33.109 32.500 0.000 0.000 0.978 59 K HN -0.019 nan 8.250 nan 0.000 0.472 60 P HA 0.122 nan 4.420 nan 0.000 0.273 60 P C -1.322 175.994 177.300 0.027 0.000 1.250 60 P CA -0.437 62.686 63.100 0.039 0.000 0.793 60 P CB 0.831 32.547 31.700 0.026 0.000 1.011 61 A N 0.838 123.708 122.820 0.082 0.000 2.556 61 A HA 0.757 5.077 4.320 0.000 0.000 0.294 61 A C -1.183 176.488 177.584 0.146 0.000 1.091 61 A CA -0.654 51.440 52.037 0.095 0.000 0.704 61 A CB 1.015 20.202 19.000 0.313 0.000 1.300 61 A HN 0.417 nan 8.150 nan 0.000 0.406 62 I N 0.920 121.552 120.570 0.103 0.000 2.433 62 I HA 0.403 4.573 4.170 0.000 0.000 0.292 62 I C -1.160 175.211 176.117 0.423 0.000 1.001 62 I CA -0.357 61.090 61.300 0.245 0.000 1.119 62 I CB 1.849 39.941 38.000 0.155 0.000 1.289 62 I HN 0.685 nan 8.210 nan 0.000 0.438 63 F N 7.566 127.725 119.950 0.348 0.000 2.436 63 F HA 0.651 5.179 4.527 0.000 0.000 0.340 63 F C -0.392 175.505 175.800 0.161 0.000 1.113 63 F CA -0.526 57.697 58.000 0.372 0.000 1.022 63 F CB 1.360 40.647 39.000 0.477 0.000 1.128 63 F HN 0.383 nan 8.300 nan 0.000 0.466 64 M N 6.572 126.024 119.600 -0.247 0.000 2.326 64 M HA 0.349 4.829 4.480 0.000 0.000 0.292 64 M C -2.149 173.978 176.300 -0.289 0.000 1.081 64 M CA -0.457 54.713 55.300 -0.217 0.000 0.919 64 M CB 1.719 34.170 32.600 -0.249 0.000 1.634 64 M HN 0.718 nan 8.290 nan 0.000 0.451 65 D N 3.099 123.453 120.400 -0.076 0.000 2.433 65 D HA 0.715 5.356 4.640 0.000 0.000 0.236 65 D C -1.348 174.977 176.300 0.041 0.000 1.026 65 D CA -0.486 53.551 54.000 0.061 0.000 0.884 65 D CB 1.906 42.944 40.800 0.396 0.000 1.384 65 D HN 0.635 nan 8.370 nan 0.000 0.477 66 c N -0.391 118.236 118.600 0.046 0.000 2.913 66 c HA 0.908 5.478 4.570 0.000 0.000 0.322 66 c C 1.139 175.146 174.090 -0.139 0.000 1.292 66 c CA 0.050 56.355 56.329 -0.040 0.000 1.649 66 c CB 0.890 43.383 42.510 -0.027 0.000 2.139 66 c HN 1.146 nan 8.230 nan 0.000 0.475 67 G N 0.379 108.936 108.800 -0.404 0.000 2.176 67 G HA2 -0.264 3.697 3.960 0.000 0.000 0.252 67 G HA3 -0.264 3.697 3.960 0.000 0.000 0.252 67 G C 0.283 175.124 174.900 -0.099 0.000 1.024 67 G CA 0.381 45.082 45.100 -0.665 0.000 0.755 67 G HN 0.626 nan 8.290 nan 0.000 0.507 68 F N 0.385 120.161 119.950 -0.290 0.000 2.095 68 F HA 0.098 4.625 4.527 0.000 0.000 0.298 68 F C 1.909 177.616 175.800 -0.155 0.000 1.104 68 F CA 1.643 59.498 58.000 -0.241 0.000 1.232 68 F CB -0.119 38.631 39.000 -0.417 0.000 0.987 68 F HN 0.454 nan 8.300 nan 0.000 0.475 69 H N -1.707 117.495 119.070 0.219 0.000 2.476 69 H HA 0.454 5.010 4.556 0.000 0.000 0.328 69 H C 0.916 176.424 175.328 0.300 0.000 1.073 69 H CA -0.232 55.946 56.048 0.216 0.000 1.229 69 H CB 1.602 31.489 29.762 0.207 0.000 1.432 69 H HN 0.084 nan 8.280 nan 0.000 0.477 70 A N 3.883 126.979 122.820 0.461 0.000 1.902 70 A HA -0.194 4.126 4.320 0.000 0.000 0.217 70 A C 2.174 180.169 177.584 0.686 0.000 1.181 70 A CA 1.515 53.923 52.037 0.618 0.000 0.623 70 A CB -0.301 19.076 19.000 0.629 0.000 0.818 70 A HN 0.866 nan 8.150 nan 0.000 0.443 71 R N 0.182 120.879 120.500 0.328 0.000 2.276 71 R HA 0.044 4.384 4.340 0.000 0.000 0.203 71 R C -0.251 176.116 176.300 0.111 0.000 1.017 71 R CA 0.841 56.970 56.100 0.047 0.000 1.010 71 R CB -0.325 29.761 30.300 -0.357 0.000 0.900 71 R HN 0.490 nan 8.270 nan 0.000 0.469 72 E N 1.139 121.580 120.200 0.402 0.000 2.110 72 E HA -0.016 4.334 4.350 0.000 0.000 0.300 72 E C -0.280 176.734 176.600 0.690 0.000 1.278 72 E CA -0.498 56.216 56.400 0.523 0.000 1.365 72 E CB 0.009 30.009 29.700 0.499 0.000 1.283 72 E HN 0.352 nan 8.360 nan 0.000 0.490 73 W N 0.427 121.859 121.300 0.221 0.000 2.392 73 W HA -0.122 4.538 4.660 0.000 0.000 0.279 73 W C 1.763 178.464 176.519 0.303 0.000 1.225 73 W CA -0.001 57.396 57.345 0.086 0.000 1.233 73 W CB -0.409 28.756 29.460 -0.492 0.000 1.122 73 W HN 0.425 nan 8.180 nan 0.000 0.561 74 I N -0.050 120.849 120.570 0.549 0.000 2.614 74 I HA -0.216 3.954 4.170 0.000 0.000 0.258 74 I C 2.599 179.012 176.117 0.494 0.000 1.189 74 I CA 1.598 63.244 61.300 0.577 0.000 1.462 74 I CB -0.841 37.422 38.000 0.440 0.000 1.092 74 I HN -0.139 nan 8.210 nan 0.000 0.442 75 S N 0.082 116.063 115.700 0.468 0.000 2.348 75 S HA -0.272 4.198 4.470 0.000 0.000 0.221 75 S C 2.105 176.879 174.600 0.289 0.000 1.033 75 S CA 1.904 60.297 58.200 0.321 0.000 1.010 75 S CB -0.478 62.819 63.200 0.162 0.000 0.891 75 S HN 0.665 nan 8.310 nan 0.000 0.442 76 H N 1.371 120.556 119.070 0.191 0.000 2.352 76 H HA 0.150 4.706 4.556 0.000 0.000 0.299 76 H C 2.446 177.860 175.328 0.144 0.000 1.097 76 H CA 1.405 57.503 56.048 0.083 0.000 1.311 76 H CB -0.893 28.791 29.762 -0.131 0.000 1.377 76 H HN 0.500 nan 8.280 nan 0.000 0.504 77 A N 0.590 123.659 122.820 0.414 0.000 1.940 77 A HA -0.194 4.126 4.320 0.000 0.000 0.219 77 A C 2.178 179.960 177.584 0.331 0.000 1.176 77 A CA 1.562 53.802 52.037 0.339 0.000 0.631 77 A CB -0.977 18.270 19.000 0.412 0.000 0.814 77 A HN 0.429 nan 8.150 nan 0.000 0.446 78 F N 0.150 120.241 119.950 0.235 0.000 2.146 78 F HA -0.177 4.350 4.527 0.000 0.000 0.298 78 F C 2.425 178.377 175.800 0.253 0.000 1.096 78 F CA 1.294 59.425 58.000 0.218 0.000 1.275 78 F CB -0.743 38.330 39.000 0.122 0.000 1.008 78 F HN 0.286 nan 8.300 nan 0.000 0.480 79 c N 0.517 119.118 118.600 0.002 0.000 2.413 79 c HA -0.204 4.367 4.570 0.000 0.000 0.277 79 c C 2.750 176.867 174.090 0.044 0.000 1.265 79 c CA 1.437 57.727 56.329 -0.064 0.000 1.752 79 c CB -1.227 41.313 42.510 0.050 0.000 1.998 79 c HN 0.569 nan 8.230 nan 0.000 0.489 80 Q N -1.207 118.599 119.800 0.010 0.000 2.046 80 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 80 Q C 2.284 178.452 176.000 0.280 0.000 0.975 80 Q CA 1.584 57.315 55.803 -0.119 0.000 0.836 80 Q CB -0.324 28.086 28.738 -0.547 0.000 0.896 80 Q HN 0.823 nan 8.270 nan 0.000 0.428 81 W N 0.718 122.071 121.300 0.089 0.000 2.318 81 W HA -0.269 4.391 4.660 0.000 0.000 0.313 81 W C 1.901 178.361 176.519 -0.098 0.000 1.221 81 W CA 1.437 58.806 57.345 0.039 0.000 1.266 81 W CB -0.479 28.991 29.460 0.017 0.000 1.150 81 W HN 0.182 nan 8.180 nan 0.000 0.496 82 F N 0.953 120.800 119.950 -0.172 0.000 2.134 82 F HA -0.249 4.278 4.527 0.000 0.000 0.299 82 F C 2.193 177.910 175.800 -0.138 0.000 1.097 82 F CA 2.502 60.339 58.000 -0.271 0.000 1.264 82 F CB -0.848 37.815 39.000 -0.562 0.000 1.001 82 F HN -0.310 nan 8.300 nan 0.000 0.479 83 V N 1.199 121.204 119.914 0.152 0.000 2.343 83 V HA -0.306 3.814 4.120 0.000 0.000 0.247 83 V C 2.586 178.663 176.094 -0.027 0.000 1.051 83 V CA 2.307 64.685 62.300 0.131 0.000 1.036 83 V CB -0.864 31.202 31.823 0.405 0.000 0.654 83 V HN 0.363 nan 8.190 nan 0.000 0.451 84 R N 0.385 120.868 120.500 -0.030 0.000 2.070 84 R HA -0.249 4.091 4.340 0.000 0.000 0.233 84 R C 2.372 178.484 176.300 -0.313 0.000 1.137 84 R CA 2.211 58.177 56.100 -0.223 0.000 0.945 84 R CB -0.329 29.590 30.300 -0.636 0.000 0.845 84 R HN 0.580 nan 8.270 nan 0.000 0.430 85 E N 0.291 120.248 120.200 -0.404 0.000 2.085 85 E HA -0.199 4.151 4.350 0.000 0.000 0.194 85 E C 1.691 178.136 176.600 -0.259 0.000 0.994 85 E CA 1.802 58.010 56.400 -0.321 0.000 0.801 85 E CB -0.229 29.319 29.700 -0.254 0.000 0.743 85 E HN 0.480 nan 8.360 nan 0.000 0.453 86 A N 0.315 122.906 122.820 -0.382 0.000 1.877 86 A HA -0.152 4.168 4.320 0.000 0.000 0.216 86 A C 2.499 180.033 177.584 -0.083 0.000 1.186 86 A CA 2.195 54.055 52.037 -0.295 0.000 0.620 86 A CB -1.029 17.688 19.000 -0.473 0.000 0.822 86 A HN 0.406 nan 8.150 nan 0.000 0.443 87 V N -2.467 117.393 119.914 -0.089 0.000 2.719 87 V HA -0.015 4.105 4.120 0.000 0.000 0.252 87 V C 2.156 178.269 176.094 0.033 0.000 1.065 87 V CA 1.444 63.731 62.300 -0.021 0.000 1.086 87 V CB -0.781 31.010 31.823 -0.053 0.000 0.700 87 V HN 0.429 nan 8.190 nan 0.000 0.467 88 L N 1.539 122.748 121.223 -0.023 0.000 2.179 88 L HA -0.025 4.315 4.340 0.000 0.000 0.208 88 L C 2.744 179.664 176.870 0.083 0.000 1.096 88 L CA 1.880 56.718 54.840 -0.004 0.000 0.779 88 L CB -0.741 41.257 42.059 -0.103 0.000 0.922 88 L HN 0.629 nan 8.230 nan 0.000 0.443 89 T N -4.464 110.133 114.554 0.071 0.000 3.060 89 T HA -0.075 4.275 4.350 0.000 0.000 0.249 89 T C 0.607 175.394 174.700 0.145 0.000 1.079 89 T CA -0.307 61.866 62.100 0.122 0.000 1.013 89 T CB -0.410 68.479 68.868 0.034 0.000 0.975 89 T HN 0.116 nan 8.240 nan 0.000 0.518 90 Y N 2.522 122.838 120.300 0.026 0.000 2.721 90 Y HA 0.365 4.915 4.550 0.000 0.000 0.329 90 Y C 1.413 177.219 175.900 -0.158 0.000 1.211 90 Y CA 0.810 58.885 58.100 -0.042 0.000 1.512 90 Y CB -0.236 38.203 38.460 -0.034 0.000 1.249 90 Y HN 0.407 nan 8.280 nan 0.000 0.549 91 G N 3.723 111.909 108.800 -1.023 0.000 2.213 91 G HA2 -0.343 3.617 3.960 0.000 0.000 0.236 91 G HA3 -0.343 3.617 3.960 0.000 0.000 0.236 91 G C 0.306 174.604 174.900 -1.003 0.000 0.991 91 G CA 0.543 44.987 45.100 -1.093 0.000 0.629 91 G HN 0.707 nan 8.290 nan 0.000 0.517 92 Y N -0.299 119.864 120.300 -0.228 0.000 2.701 92 Y HA 0.439 4.989 4.550 0.000 0.000 0.275 92 Y C 1.205 177.024 175.900 -0.135 0.000 1.133 92 Y CA 0.196 58.206 58.100 -0.149 0.000 1.241 92 Y CB 0.576 38.973 38.460 -0.104 0.000 1.389 92 Y HN 0.172 nan 8.280 nan 0.000 0.486 93 E N 1.849 122.050 120.200 0.001 0.000 2.130 93 E HA 0.101 4.451 4.350 0.000 0.000 0.284 93 E C 0.881 177.391 176.600 -0.150 0.000 1.018 93 E CA 0.313 56.687 56.400 -0.043 0.000 0.817 93 E CB 1.540 31.235 29.700 -0.008 0.000 1.078 93 E HN 0.371 nan 8.360 nan 0.000 0.396 94 S N 4.958 120.540 115.700 -0.197 0.000 2.383 94 S HA -0.210 4.260 4.470 0.000 0.000 0.229 94 S C 1.470 175.819 174.600 -0.418 0.000 1.030 94 S CA 1.079 59.088 58.200 -0.319 0.000 1.002 94 S CB -0.352 62.623 63.200 -0.375 0.000 0.829 94 S HN 0.637 nan 8.310 nan 0.000 0.467 95 H N 0.286 119.161 119.070 -0.325 0.000 2.333 95 H HA 0.101 4.657 4.556 0.000 0.000 0.302 95 H C 2.213 176.886 175.328 -1.092 0.000 1.075 95 H CA 1.778 57.446 56.048 -0.633 0.000 1.348 95 H CB -0.522 28.905 29.762 -0.558 0.000 1.393 95 H HN 0.480 nan 8.280 nan 0.000 0.509 96 M N 0.963 120.227 119.600 -0.561 0.000 2.213 96 M HA -0.119 4.361 4.480 0.000 0.000 0.263 96 M C 1.997 178.280 176.300 -0.028 0.000 1.062 96 M CA 1.396 56.535 55.300 -0.268 0.000 1.105 96 M CB -0.477 32.111 32.600 -0.019 0.000 1.385 96 M HN 0.032 nan 8.290 nan 0.000 0.417 97 T N 0.052 114.525 114.554 -0.134 0.000 2.674 97 T HA -0.201 4.149 4.350 0.000 0.000 0.265 97 T C 1.680 176.396 174.700 0.026 0.000 1.039 97 T CA 1.832 63.856 62.100 -0.126 0.000 1.150 97 T CB -0.347 68.302 68.868 -0.364 0.000 0.864 97 T HN 0.616 nan 8.240 nan 0.000 0.427 98 E N 0.343 120.498 120.200 -0.075 0.000 2.085 98 E HA -0.130 4.220 4.350 0.000 0.000 0.194 98 E C 1.910 178.651 176.600 0.234 0.000 0.994 98 E CA 1.080 57.501 56.400 0.035 0.000 0.801 98 E CB -0.285 29.407 29.700 -0.014 0.000 0.743 98 E HN 0.637 nan 8.360 nan 0.000 0.453 99 F N 0.718 120.749 119.950 0.135 0.000 2.043 99 F HA -0.251 4.276 4.527 0.000 0.000 0.297 99 F C 2.372 178.229 175.800 0.095 0.000 1.121 99 F CA 0.568 58.653 58.000 0.141 0.000 1.199 99 F CB -0.198 38.988 39.000 0.310 0.000 0.968 99 F HN 0.087 nan 8.300 nan 0.000 0.478 100 L N -0.298 121.162 121.223 0.395 0.000 2.291 100 L HA -0.156 4.184 4.340 0.000 0.000 0.214 100 L C 1.810 178.756 176.870 0.127 0.000 1.120 100 L CA 0.477 55.451 54.840 0.224 0.000 0.799 100 L CB -0.637 41.526 42.059 0.172 0.000 0.925 100 L HN 0.186 nan 8.230 nan 0.000 0.446 101 N N 0.454 119.274 118.700 0.199 0.000 2.250 101 N HA -0.099 4.641 4.740 0.000 0.000 0.181 101 N C 1.703 177.254 175.510 0.068 0.000 1.017 101 N CA 1.115 54.244 53.050 0.131 0.000 0.866 101 N CB 0.100 38.669 38.487 0.137 0.000 0.985 101 N HN 0.328 nan 8.380 nan 0.000 0.429 102 K N -0.199 120.247 120.400 0.076 0.000 2.284 102 K HA 0.115 4.435 4.320 0.000 0.000 0.198 102 K C 0.088 176.685 176.600 -0.004 0.000 1.048 102 K CA 0.401 56.712 56.287 0.040 0.000 0.987 102 K CB 0.306 32.843 32.500 0.060 0.000 0.800 102 K HN 0.098 nan 8.250 nan 0.000 0.486 103 L N -2.618 118.579 121.223 -0.043 0.000 2.397 103 L HA 0.571 4.911 4.340 0.000 0.000 0.251 103 L C -1.423 175.332 176.870 -0.191 0.000 1.064 103 L CA -1.092 53.670 54.840 -0.129 0.000 0.859 103 L CB 1.066 42.998 42.059 -0.211 0.000 1.468 103 L HN -0.281 nan 8.230 nan 0.000 0.411 104 D N 0.371 120.631 120.400 -0.234 0.000 2.248 104 D HA 0.480 5.120 4.640 0.000 0.000 0.246 104 D C -1.276 174.810 176.300 -0.357 0.000 1.027 104 D CA 0.241 54.077 54.000 -0.274 0.000 0.853 104 D CB 1.928 42.528 40.800 -0.333 0.000 1.243 104 D HN 0.376 nan 8.370 nan 0.000 0.462 105 F N 1.317 121.220 119.950 -0.079 0.000 2.405 105 F HA 0.247 4.774 4.527 0.000 0.000 0.355 105 F C 0.193 175.908 175.800 -0.142 0.000 1.121 105 F CA -0.788 57.200 58.000 -0.019 0.000 1.112 105 F CB 0.728 39.824 39.000 0.161 0.000 1.126 105 F HN 0.181 nan 8.300 nan 0.000 0.481 106 Y N 2.999 123.410 120.300 0.185 0.000 2.425 106 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 106 Y C -0.184 175.553 175.900 -0.271 0.000 0.976 106 Y CA -0.751 57.340 58.100 -0.014 0.000 1.190 106 Y CB 0.901 39.388 38.460 0.044 0.000 1.136 106 Y HN 0.180 nan 8.280 nan 0.000 0.517 107 V N 6.323 126.217 119.914 -0.033 0.000 2.357 107 V HA 0.239 4.360 4.120 0.000 0.000 0.284 107 V C -0.326 175.718 176.094 -0.083 0.000 1.018 107 V CA -0.874 61.361 62.300 -0.109 0.000 0.841 107 V CB 1.624 33.463 31.823 0.027 0.000 0.991 107 V HN 0.624 nan 8.190 nan 0.000 0.437 108 L N 8.253 129.384 121.223 -0.153 0.000 2.297 108 L HA 0.407 4.747 4.340 0.000 0.000 0.277 108 L C -1.580 175.345 176.870 0.092 0.000 1.040 108 L CA -1.829 53.010 54.840 -0.002 0.000 0.867 108 L CB 2.214 44.287 42.059 0.023 0.000 1.244 108 L HN 0.441 nan 8.230 nan 0.000 0.433 109 P HA -0.086 nan 4.420 nan 0.000 0.217 109 P C -0.428 176.966 177.300 0.157 0.000 1.150 109 P CA 0.891 64.123 63.100 0.219 0.000 0.832 109 P CB 0.292 32.224 31.700 0.387 0.000 0.787 110 V N 0.404 120.430 119.914 0.188 0.000 2.577 110 V HA 0.114 4.234 4.120 0.000 0.000 0.294 110 V C 0.816 176.910 176.094 0.000 0.000 1.052 110 V CA -0.459 61.872 62.300 0.052 0.000 0.891 110 V CB 2.014 33.897 31.823 0.100 0.000 1.017 110 V HN -0.047 nan 8.190 nan 0.000 0.436 111 L N 3.424 124.641 121.223 -0.010 0.000 2.049 111 L HA 0.213 4.554 4.340 0.000 0.000 0.203 111 L C 1.235 178.030 176.870 -0.125 0.000 1.074 111 L CA 1.907 56.718 54.840 -0.048 0.000 0.749 111 L CB -0.120 41.890 42.059 -0.082 0.000 0.907 111 L HN 0.825 nan 8.230 nan 0.000 0.439 112 N N 1.019 119.660 118.700 -0.098 0.000 3.188 112 N HA 0.086 4.826 4.740 0.000 0.000 0.279 112 N C 1.071 176.584 175.510 0.005 0.000 1.213 112 N CA 0.074 53.101 53.050 -0.038 0.000 1.138 112 N CB -0.251 38.260 38.487 0.041 0.000 1.417 112 N HN 0.292 nan 8.380 nan 0.000 0.526 113 I N 0.115 120.582 120.570 -0.172 0.000 2.252 113 I HA -0.223 3.947 4.170 0.000 0.000 0.245 113 I C 1.278 177.319 176.117 -0.126 0.000 1.102 113 I CA 0.864 61.948 61.300 -0.360 0.000 1.385 113 I CB 0.061 37.516 38.000 -0.909 0.000 1.064 113 I HN 0.265 nan 8.210 nan 0.000 0.414 114 D N 0.933 121.301 120.400 -0.054 0.000 2.117 114 D HA -0.136 4.504 4.640 0.000 0.000 0.197 114 D C 2.243 178.636 176.300 0.155 0.000 0.987 114 D CA 1.611 55.637 54.000 0.043 0.000 0.829 114 D CB -0.651 40.189 40.800 0.067 0.000 0.961 114 D HN 0.394 nan 8.370 nan 0.000 0.460 115 G N -0.381 108.563 108.800 0.239 0.000 2.408 115 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 115 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 115 G C 1.584 176.800 174.900 0.527 0.000 1.150 115 G CA 0.480 45.843 45.100 0.437 0.000 0.776 115 G HN 0.242 nan 8.290 nan 0.000 0.542 116 Y N 1.381 121.869 120.300 0.313 0.000 2.145 116 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 116 Y C 2.599 178.717 175.900 0.364 0.000 1.145 116 Y CA 1.101 59.404 58.100 0.340 0.000 1.148 116 Y CB -0.295 38.292 38.460 0.211 0.000 0.981 116 Y HN 0.184 nan 8.280 nan 0.000 0.507 117 I N -1.161 119.543 120.570 0.224 0.000 2.264 117 I HA -0.369 3.801 4.170 0.000 0.000 0.248 117 I C 2.093 178.335 176.117 0.207 0.000 1.111 117 I CA 1.761 63.141 61.300 0.133 0.000 1.382 117 I CB -0.586 37.488 38.000 0.122 0.000 1.060 117 I HN 0.235 nan 8.210 nan 0.000 0.418 118 Y N 1.836 122.194 120.300 0.097 0.000 2.242 118 Y HA -0.278 4.272 4.550 0.000 0.000 0.291 118 Y C 2.884 178.851 175.900 0.111 0.000 1.137 118 Y CA 1.993 60.103 58.100 0.018 0.000 1.181 118 Y CB -0.410 37.933 38.460 -0.194 0.000 0.989 118 Y HN 0.297 nan 8.280 nan 0.000 0.527 119 T N -3.964 110.786 114.554 0.327 0.000 2.995 119 T HA -0.199 4.152 4.350 0.000 0.000 0.269 119 T C 1.488 176.324 174.700 0.227 0.000 1.091 119 T CA 1.119 63.398 62.100 0.297 0.000 1.128 119 T CB -0.722 68.464 68.868 0.529 0.000 0.891 119 T HN 0.459 nan 8.240 nan 0.000 0.492 120 W N 2.198 123.531 121.300 0.055 0.000 2.576 120 W HA 0.150 4.810 4.660 0.000 0.000 0.270 120 W C 2.743 179.243 176.519 -0.031 0.000 1.255 120 W CA 1.117 58.471 57.345 0.014 0.000 1.314 120 W CB -0.007 29.344 29.460 -0.180 0.000 1.101 120 W HN 0.490 nan 8.180 nan 0.000 0.595 121 T N -4.486 110.124 114.554 0.093 0.000 3.018 121 T HA 0.168 4.518 4.350 0.000 0.000 0.246 121 T C 1.561 176.168 174.700 -0.155 0.000 1.026 121 T CA 0.489 62.584 62.100 -0.008 0.000 1.081 121 T CB 0.205 69.068 68.868 -0.007 0.000 0.970 121 T HN -0.238 nan 8.240 nan 0.000 0.475 122 K N 0.608 120.789 120.400 -0.365 0.000 2.494 122 K HA 0.323 4.643 4.320 0.000 0.000 0.201 122 K C -0.061 176.307 176.600 -0.386 0.000 1.338 122 K CA 0.238 56.227 56.287 -0.497 0.000 0.935 122 K CB 0.143 32.035 32.500 -1.013 0.000 1.514 122 K HN 0.291 nan 8.250 nan 0.000 0.490 123 N N 1.225 119.676 118.700 -0.414 0.000 2.594 123 N HA 0.105 4.845 4.740 0.000 0.000 0.280 123 N C 0.214 175.742 175.510 0.030 0.000 1.156 123 N CA -0.018 52.972 53.050 -0.099 0.000 0.831 123 N CB 1.447 39.999 38.487 0.108 0.000 1.379 123 N HN -0.180 nan 8.380 nan 0.000 0.536 124 R N 2.985 123.456 120.500 -0.050 0.000 2.200 124 R HA 0.115 4.455 4.340 0.000 0.000 0.234 124 R C 0.900 177.139 176.300 -0.101 0.000 1.127 124 R CA 1.596 57.611 56.100 -0.142 0.000 0.989 124 R CB 0.002 30.132 30.300 -0.284 0.000 0.869 124 R HN 0.551 nan 8.270 nan 0.000 0.459 125 M N -0.592 119.016 119.600 0.012 0.000 2.453 125 M HA 0.077 4.558 4.480 0.000 0.000 0.239 125 M C -0.284 176.061 176.300 0.074 0.000 1.151 125 M CA -0.378 54.919 55.300 -0.005 0.000 0.989 125 M CB -0.628 31.985 32.600 0.022 0.000 1.548 125 M HN 0.195 nan 8.290 nan 0.000 0.479 126 W N 1.846 123.178 121.300 0.053 0.000 2.170 126 W HA -0.027 4.634 4.660 0.000 0.000 0.342 126 W C 1.068 177.629 176.519 0.070 0.000 1.294 126 W CA 0.683 58.105 57.345 0.130 0.000 1.246 126 W CB 0.763 30.431 29.460 0.346 0.000 1.156 126 W HN 0.298 nan 8.180 nan 0.000 0.572 127 R N 2.618 122.700 120.500 -0.696 0.000 2.215 127 R HA 0.090 4.430 4.340 0.000 0.000 0.190 127 R C 0.572 176.713 176.300 -0.264 0.000 0.968 127 R CA 0.196 56.055 56.100 -0.402 0.000 1.122 127 R CB 0.200 30.225 30.300 -0.458 0.000 1.151 127 R HN 0.325 nan 8.270 nan 0.000 0.582 128 K N 0.782 120.797 120.400 -0.642 0.000 2.440 128 K HA 0.130 4.450 4.320 0.000 0.000 0.252 128 K C 0.401 177.157 176.600 0.260 0.000 1.044 128 K CA 0.139 56.352 56.287 -0.123 0.000 0.962 128 K CB 0.508 32.911 32.500 -0.162 0.000 1.269 128 K HN 0.163 nan 8.250 nan 0.000 0.505 129 T N -0.945 113.743 114.554 0.223 0.000 2.715 129 T HA 0.166 4.516 4.350 0.000 0.000 0.320 129 T C 0.774 175.633 174.700 0.266 0.000 1.046 129 T CA -0.400 61.825 62.100 0.208 0.000 0.983 129 T CB 0.440 69.337 68.868 0.049 0.000 1.183 129 T HN 0.342 nan 8.240 nan 0.000 0.522 130 R N 0.379 120.913 120.500 0.056 0.000 2.629 130 R HA 0.266 4.606 4.340 0.000 0.000 0.386 130 R C 0.420 176.557 176.300 -0.272 0.000 1.071 130 R CA -0.249 55.796 56.100 -0.091 0.000 1.104 130 R CB -0.139 30.087 30.300 -0.124 0.000 1.370 130 R HN 0.849 nan 8.270 nan 0.000 0.574 131 S N 0.396 115.790 115.700 -0.510 0.000 2.576 131 S HA 0.191 4.661 4.470 0.000 0.000 0.276 131 S C 0.744 174.917 174.600 -0.711 0.000 1.339 131 S CA -0.479 56.919 58.200 -1.338 0.000 1.039 131 S CB 1.163 63.720 63.200 -1.071 0.000 0.902 131 S HN 0.266 nan 8.310 nan 0.000 0.516 132 T N 0.832 114.973 114.554 -0.688 0.000 2.868 132 T HA 0.368 4.719 4.350 0.000 0.000 0.292 132 T C -0.376 174.246 174.700 -0.131 0.000 1.028 132 T CA -0.855 61.122 62.100 -0.205 0.000 1.059 132 T CB 0.033 68.900 68.868 -0.002 0.000 0.991 132 T HN 0.680 nan 8.240 nan 0.000 0.531 133 N N 0.556 119.220 118.700 -0.061 0.000 2.296 133 N HA 0.502 5.242 4.740 0.000 0.000 0.294 133 N C -0.497 175.003 175.510 -0.017 0.000 1.033 133 N CA -0.549 52.483 53.050 -0.029 0.000 0.839 133 N CB 2.026 40.470 38.487 -0.072 0.000 1.395 133 N HN 0.996 nan 8.380 nan 0.000 0.479 134 A N 0.472 123.296 122.820 0.007 0.000 2.540 134 A HA 0.448 4.768 4.320 0.000 0.000 0.239 134 A C 1.331 178.910 177.584 -0.007 0.000 1.061 134 A CA 0.935 52.977 52.037 0.009 0.000 0.758 134 A CB -0.475 18.538 19.000 0.023 0.000 0.991 134 A HN 1.005 nan 8.150 nan 0.000 0.502 135 G N 0.625 109.422 108.800 -0.006 0.000 2.148 135 G HA2 -0.051 3.909 3.960 0.000 0.000 0.254 135 G HA3 -0.051 3.909 3.960 0.000 0.000 0.254 135 G C 0.401 175.286 174.900 -0.024 0.000 0.981 135 G CA 1.099 46.192 45.100 -0.011 0.000 0.670 135 G HN 2.098 nan 8.290 nan 0.000 0.528 136 T N -1.995 112.541 114.554 -0.030 0.000 2.853 136 T HA 0.586 4.937 4.350 0.000 0.000 0.311 136 T C 1.296 175.977 174.700 -0.031 0.000 1.307 136 T CA 1.099 63.175 62.100 -0.039 0.000 1.019 136 T CB 1.076 69.900 68.868 -0.072 0.000 1.264 136 T HN 0.885 nan 8.240 nan 0.000 0.497 137 T N -0.454 114.086 114.554 -0.024 0.000 3.100 137 T HA 0.198 4.548 4.350 0.000 0.000 0.253 137 T C 1.024 175.713 174.700 -0.018 0.000 1.118 137 T CA -0.002 62.089 62.100 -0.016 0.000 1.058 137 T CB -0.752 68.113 68.868 -0.006 0.000 0.953 137 T HN 0.566 nan 8.240 nan 0.000 0.515 138 c N 2.891 121.474 118.600 -0.029 0.000 2.653 138 c HA 0.463 5.033 4.570 0.000 0.000 0.421 138 c C 0.523 174.605 174.090 -0.014 0.000 1.334 138 c CA -1.036 55.284 56.329 -0.014 0.000 1.885 138 c CB -0.964 41.515 42.510 -0.052 0.000 2.645 138 c HN 0.477 nan 8.230 nan 0.000 0.601 139 I N 2.949 123.554 120.570 0.059 0.000 2.493 139 I HA 0.677 4.847 4.170 0.000 0.000 0.298 139 I C 0.626 176.860 176.117 0.195 0.000 0.998 139 I CA 0.645 61.976 61.300 0.051 0.000 1.137 139 I CB 0.588 38.551 38.000 -0.062 0.000 1.310 139 I HN 1.020 nan 8.210 nan 0.000 0.445 140 G N 4.186 113.049 108.800 0.106 0.000 2.675 140 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 140 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 140 G C -0.716 174.306 174.900 0.204 0.000 1.215 140 G CA -0.941 44.264 45.100 0.174 0.000 0.777 140 G HN 0.656 nan 8.290 nan 0.000 0.638 141 T N 0.978 115.622 114.554 0.150 0.000 2.887 141 T HA 0.537 4.887 4.350 0.000 0.000 0.288 141 T C -0.579 174.170 174.700 0.082 0.000 1.021 141 T CA -0.386 61.799 62.100 0.143 0.000 1.000 141 T CB 1.865 70.736 68.868 0.005 0.000 1.034 141 T HN 0.732 nan 8.240 nan 0.000 0.467 142 D N 3.250 123.699 120.400 0.083 0.000 2.338 142 D HA 0.169 4.809 4.640 0.000 0.000 0.255 142 D C -1.152 175.250 176.300 0.169 0.000 1.237 142 D CA -2.204 51.886 54.000 0.149 0.000 0.883 142 D CB 1.348 42.243 40.800 0.158 0.000 1.087 142 D HN 0.092 nan 8.370 nan 0.000 0.485 143 P HA -0.150 nan 4.420 nan 0.000 0.218 143 P C 0.757 178.297 177.300 0.401 0.000 1.148 143 P CA 0.744 63.895 63.100 0.086 0.000 0.822 143 P CB 0.371 31.950 31.700 -0.201 0.000 0.784 144 N N -0.480 118.538 118.700 0.529 0.000 2.362 144 N HA -0.002 4.738 4.740 0.000 0.000 0.204 144 N C 0.894 176.655 175.510 0.418 0.000 1.166 144 N CA 0.144 53.553 53.050 0.599 0.000 0.831 144 N CB -0.240 38.562 38.487 0.524 0.000 1.008 144 N HN -0.090 nan 8.380 nan 0.000 0.472 145 R N -0.919 119.782 120.500 0.336 0.000 2.535 145 R HA 0.224 4.564 4.340 0.000 0.000 0.323 145 R C 0.361 176.835 176.300 0.290 0.000 0.979 145 R CA -0.072 56.166 56.100 0.229 0.000 1.120 145 R CB -0.319 30.036 30.300 0.091 0.000 1.306 145 R HN 0.257 nan 8.270 nan 0.000 0.540 146 N N 0.030 118.912 118.700 0.304 0.000 2.203 146 N HA 0.119 4.859 4.740 0.000 0.000 0.207 146 N C -0.667 174.774 175.510 -0.116 0.000 1.130 146 N CA -0.037 53.090 53.050 0.129 0.000 0.861 146 N CB 0.465 38.886 38.487 -0.110 0.000 1.005 146 N HN -0.107 nan 8.380 nan 0.000 0.507 147 F N 0.585 120.596 119.950 0.101 0.000 2.408 147 F HA 0.200 4.728 4.527 0.000 0.000 0.325 147 F C 1.028 176.836 175.800 0.014 0.000 1.082 147 F CA -0.843 57.110 58.000 -0.079 0.000 1.032 147 F CB 0.756 39.737 39.000 -0.031 0.000 1.259 147 F HN -0.152 nan 8.300 nan 0.000 0.503 148 D N 1.850 122.273 120.400 0.038 0.000 2.934 148 D HA 0.321 4.961 4.640 0.000 0.000 0.237 148 D C -0.848 175.636 176.300 0.308 0.000 1.158 148 D CA 0.222 54.294 54.000 0.121 0.000 0.971 148 D CB -0.471 40.358 40.800 0.048 0.000 1.123 148 D HN 0.506 nan 8.370 nan 0.000 0.467 149 A N 0.326 123.289 122.820 0.238 0.000 2.466 149 A HA 0.584 4.904 4.320 0.000 0.000 0.291 149 A C 1.051 178.327 177.584 -0.515 0.000 1.234 149 A CA -0.320 51.710 52.037 -0.012 0.000 0.752 149 A CB 0.688 19.894 19.000 0.343 0.000 1.153 149 A HN 0.307 nan 8.150 nan 0.000 0.458 150 G N 1.295 109.580 108.800 -0.858 0.000 2.422 150 G HA2 -0.281 3.679 3.960 0.000 0.000 0.301 150 G HA3 -0.281 3.679 3.960 0.000 0.000 0.301 150 G C 0.269 175.070 174.900 -0.165 0.000 0.981 150 G CA 0.718 45.454 45.100 -0.607 0.000 0.994 150 G HN 1.552 nan 8.290 nan 0.000 0.514 151 W N -0.857 120.337 121.300 -0.176 0.000 2.385 151 W HA 0.271 4.931 4.660 0.000 0.000 0.336 151 W C 1.287 177.767 176.519 -0.065 0.000 1.351 151 W CA 0.545 57.837 57.345 -0.088 0.000 1.295 151 W CB -0.131 29.281 29.460 -0.080 0.000 1.239 151 W HN 0.954 nan 8.180 nan 0.000 0.565 152 c N 5.006 123.053 118.600 -0.922 0.000 4.297 152 c HA -0.312 4.258 4.570 0.000 0.000 0.290 152 c C 2.056 175.862 174.090 -0.474 0.000 1.444 152 c CA 2.034 57.795 56.329 -0.946 0.000 1.982 152 c CB -2.525 38.941 42.510 -1.741 0.000 1.276 152 c HN 0.937 nan 8.230 nan 0.000 0.797 153 T N -4.300 110.094 114.554 -0.268 0.000 3.035 153 T HA 0.318 4.668 4.350 0.000 0.000 0.259 153 T C 0.611 175.256 174.700 -0.092 0.000 1.078 153 T CA 1.361 63.376 62.100 -0.142 0.000 1.132 153 T CB 0.428 69.254 68.868 -0.071 0.000 0.900 153 T HN 0.900 nan 8.240 nan 0.000 0.480 154 T N -0.970 113.534 114.554 -0.084 0.000 2.886 154 T HA 0.478 4.828 4.350 0.000 0.000 0.330 154 T C 0.423 175.095 174.700 -0.048 0.000 1.488 154 T CA 0.341 62.412 62.100 -0.049 0.000 1.054 154 T CB 0.925 69.785 68.868 -0.014 0.000 1.348 154 T HN 0.890 nan 8.240 nan 0.000 0.489 155 G N 1.245 110.019 108.800 -0.043 0.000 2.203 155 G HA2 0.184 4.144 3.960 0.000 0.000 0.263 155 G HA3 0.184 4.144 3.960 0.000 0.000 0.263 155 G C 0.188 175.063 174.900 -0.043 0.000 1.012 155 G CA 0.445 45.524 45.100 -0.036 0.000 0.749 155 G HN 1.469 nan 8.290 nan 0.000 0.512 156 A N -1.405 121.371 122.820 -0.073 0.000 2.572 156 A HA 0.911 5.232 4.320 0.000 0.000 0.295 156 A C -0.174 177.356 177.584 -0.090 0.000 1.072 156 A CA 0.547 52.530 52.037 -0.091 0.000 0.691 156 A CB 1.672 20.572 19.000 -0.167 0.000 1.291 156 A HN 1.586 nan 8.150 nan 0.000 0.404 157 S N -0.463 115.211 115.700 -0.043 0.000 2.537 157 S HA 0.558 5.028 4.470 0.000 0.000 0.301 157 S C 1.011 175.660 174.600 0.081 0.000 1.092 157 S CA 0.318 58.522 58.200 0.006 0.000 1.048 157 S CB 1.090 64.312 63.200 0.037 0.000 1.053 157 S HN 1.406 nan 8.310 nan 0.000 0.501 158 T N 0.001 114.599 114.554 0.072 0.000 3.107 158 T HA 0.167 4.518 4.350 0.000 0.000 0.249 158 T C 0.149 174.968 174.700 0.198 0.000 1.096 158 T CA -0.158 62.044 62.100 0.170 0.000 1.012 158 T CB -0.219 68.683 68.868 0.057 0.000 0.977 158 T HN 0.497 nan 8.240 nan 0.000 0.527 159 D N 3.028 123.476 120.400 0.081 0.000 2.316 159 D HA 0.222 4.862 4.640 0.000 0.000 0.245 159 D C -1.392 174.699 176.300 -0.349 0.000 1.171 159 D CA -2.635 51.306 54.000 -0.098 0.000 0.856 159 D CB 1.954 42.717 40.800 -0.062 0.000 1.090 159 D HN 0.011 nan 8.370 nan 0.000 0.476 160 P HA -0.097 nan 4.420 nan 0.000 0.223 160 P C 1.026 178.052 177.300 -0.458 0.000 1.144 160 P CA 0.574 62.940 63.100 -1.223 0.000 0.783 160 P CB 0.131 31.310 31.700 -0.867 0.000 0.771 161 c N -0.930 117.519 118.600 -0.251 0.000 2.539 161 c HA 0.153 4.723 4.570 0.000 0.000 0.268 161 c C 1.156 175.201 174.090 -0.074 0.000 1.395 161 c CA -0.325 55.937 56.329 -0.111 0.000 1.757 161 c CB -1.284 41.181 42.510 -0.075 0.000 1.851 161 c HN 0.264 nan 8.230 nan 0.000 0.545 162 D N 1.285 121.645 120.400 -0.067 0.000 2.341 162 D HA 0.023 4.663 4.640 0.000 0.000 0.245 162 D C 0.842 177.123 176.300 -0.032 0.000 1.106 162 D CA 0.097 54.078 54.000 -0.031 0.000 0.905 162 D CB 0.683 41.484 40.800 0.003 0.000 1.202 162 D HN 0.309 nan 8.370 nan 0.000 0.426 163 E N 0.190 120.346 120.200 -0.074 0.000 2.265 163 E HA -0.108 4.243 4.350 0.000 0.000 0.196 163 E C 1.377 177.936 176.600 -0.067 0.000 0.996 163 E CA 0.935 57.258 56.400 -0.129 0.000 0.832 163 E CB 0.048 29.658 29.700 -0.150 0.000 0.756 163 E HN 0.495 nan 8.360 nan 0.000 0.491 164 T N -2.092 112.456 114.554 -0.009 0.000 3.248 164 T HA 0.045 4.395 4.350 0.000 0.000 0.271 164 T C 0.254 174.996 174.700 0.069 0.000 1.005 164 T CA -0.698 61.416 62.100 0.024 0.000 0.902 164 T CB -0.676 68.192 68.868 0.000 0.000 1.102 164 T HN -0.066 nan 8.240 nan 0.000 0.548 165 Y N 2.326 122.604 120.300 -0.037 0.000 2.805 165 Y HA 0.181 4.731 4.550 0.000 0.000 0.331 165 Y C 1.518 177.429 175.900 0.018 0.000 1.241 165 Y CA -1.438 56.649 58.100 -0.022 0.000 1.546 165 Y CB 0.266 38.716 38.460 -0.018 0.000 1.248 165 Y HN 0.547 nan 8.280 nan 0.000 0.559 166 c N 4.359 122.679 118.600 -0.467 0.000 2.697 166 c HA 0.665 5.235 4.570 0.000 0.000 0.267 166 c C 1.086 174.993 174.090 -0.305 0.000 1.278 166 c CA 0.014 56.142 56.329 -0.336 0.000 1.708 166 c CB -1.549 40.686 42.510 -0.460 0.000 1.860 166 c HN 1.436 nan 8.230 nan 0.000 0.589 167 G N 1.129 109.202 108.800 -1.213 0.000 2.757 167 G HA2 -0.057 3.903 3.960 0.000 0.000 0.638 167 G HA3 -0.057 3.903 3.960 0.000 0.000 0.638 167 G C 0.544 175.387 174.900 -0.095 0.000 1.344 167 G CA 0.348 45.039 45.100 -0.682 0.000 0.855 167 G HN 1.224 nan 8.290 nan 0.000 0.537 168 S N -0.663 115.069 115.700 0.053 0.000 2.436 168 S HA 0.562 5.032 4.470 0.000 0.000 0.228 168 S C 1.138 175.765 174.600 0.044 0.000 1.014 168 S CA 1.856 60.140 58.200 0.139 0.000 0.950 168 S CB 0.100 63.345 63.200 0.075 0.000 0.784 168 S HN 2.507 nan 8.310 nan 0.000 0.504 169 A N 0.118 122.767 122.820 -0.285 0.000 2.601 169 A HA 0.771 5.091 4.320 0.000 0.000 0.291 169 A C -0.533 176.283 177.584 -1.281 0.000 1.075 169 A CA -0.558 50.885 52.037 -0.990 0.000 0.671 169 A CB 0.224 18.893 19.000 -0.552 0.000 1.277 169 A HN 0.998 nan 8.150 nan 0.000 0.417 170 A N 0.416 122.114 122.820 -1.871 0.000 2.540 170 A HA 0.470 4.790 4.320 0.000 0.000 0.239 170 A C 0.662 177.817 177.584 -0.714 0.000 1.061 170 A CA 1.224 52.503 52.037 -1.263 0.000 0.758 170 A CB -0.772 17.679 19.000 -0.914 0.000 0.991 170 A HN 1.463 nan 8.150 nan 0.000 0.502 171 E N 0.749 120.578 120.200 -0.619 0.000 2.791 171 E HA -0.250 4.100 4.350 0.000 0.000 0.271 171 E C 1.143 177.513 176.600 -0.383 0.000 1.044 171 E CA 0.749 56.828 56.400 -0.535 0.000 0.814 171 E CB -2.081 27.322 29.700 -0.495 0.000 1.400 171 E HN 1.069 nan 8.360 nan 0.000 0.423 172 S N -0.635 114.853 115.700 -0.353 0.000 2.453 172 S HA -0.088 4.382 4.470 0.000 0.000 0.231 172 S C 0.811 175.309 174.600 -0.171 0.000 1.005 172 S CA 0.479 58.538 58.200 -0.235 0.000 0.949 172 S CB 0.268 63.348 63.200 -0.200 0.000 0.774 172 S HN 0.182 nan 8.310 nan 0.000 0.510 173 E N 1.589 121.665 120.200 -0.206 0.000 2.301 173 E HA 0.289 4.639 4.350 0.000 0.000 0.275 173 E C 0.501 177.014 176.600 -0.146 0.000 1.030 173 E CA -0.246 56.062 56.400 -0.153 0.000 0.852 173 E CB 1.016 30.611 29.700 -0.175 0.000 1.060 173 E HN 0.341 nan 8.360 nan 0.000 0.401 174 K N 1.724 122.086 120.400 -0.063 0.000 2.097 174 K HA -0.194 4.127 4.320 0.000 0.000 0.206 174 K C 1.447 177.993 176.600 -0.090 0.000 1.049 174 K CA 1.427 57.681 56.287 -0.055 0.000 0.933 174 K CB 0.155 32.659 32.500 0.006 0.000 0.717 174 K HN 0.327 nan 8.250 nan 0.000 0.442 175 E N -0.290 119.849 120.200 -0.103 0.000 2.072 175 E HA -0.126 4.224 4.350 0.000 0.000 0.190 175 E C 2.081 178.588 176.600 -0.155 0.000 0.982 175 E CA 1.791 58.122 56.400 -0.115 0.000 0.803 175 E CB -0.260 29.361 29.700 -0.131 0.000 0.755 175 E HN 0.433 nan 8.360 nan 0.000 0.453 176 T N -0.938 113.451 114.554 -0.275 0.000 2.857 176 T HA -0.084 4.266 4.350 0.000 0.000 0.266 176 T C 1.896 176.329 174.700 -0.444 0.000 1.048 176 T CA 1.167 62.985 62.100 -0.471 0.000 1.139 176 T CB -0.107 68.209 68.868 -0.921 0.000 0.874 176 T HN 0.019 nan 8.240 nan 0.000 0.455 177 K N 1.549 121.745 120.400 -0.341 0.000 2.097 177 K HA 0.135 4.455 4.320 0.000 0.000 0.205 177 K C 2.546 179.066 176.600 -0.134 0.000 1.050 177 K CA 1.066 57.195 56.287 -0.263 0.000 0.938 177 K CB -0.637 31.741 32.500 -0.203 0.000 0.718 177 K HN 0.389 nan 8.250 nan 0.000 0.442 178 A N 1.260 124.034 122.820 -0.077 0.000 1.902 178 A HA -0.140 4.180 4.320 0.000 0.000 0.217 178 A C 2.118 179.754 177.584 0.087 0.000 1.181 178 A CA 1.399 53.442 52.037 0.010 0.000 0.623 178 A CB -0.607 18.398 19.000 0.009 0.000 0.818 178 A HN 0.446 nan 8.150 nan 0.000 0.443 179 L N -0.890 120.388 121.223 0.091 0.000 2.044 179 L HA -0.062 4.278 4.340 0.000 0.000 0.205 179 L C 2.820 179.796 176.870 0.177 0.000 1.075 179 L CA 1.373 56.339 54.840 0.210 0.000 0.747 179 L CB -0.369 41.891 42.059 0.336 0.000 0.903 179 L HN 0.373 nan 8.230 nan 0.000 0.435 180 A N -0.381 122.453 122.820 0.022 0.000 1.902 180 A HA -0.255 4.065 4.320 0.000 0.000 0.217 180 A C 1.875 179.509 177.584 0.084 0.000 1.181 180 A CA 2.003 53.945 52.037 -0.158 0.000 0.623 180 A CB -0.721 17.916 19.000 -0.605 0.000 0.818 180 A HN 0.495 nan 8.150 nan 0.000 0.443 181 D N -1.167 119.260 120.400 0.045 0.000 2.123 181 D HA -0.139 4.501 4.640 0.000 0.000 0.196 181 D C 1.610 177.974 176.300 0.108 0.000 0.992 181 D CA 1.289 55.331 54.000 0.069 0.000 0.833 181 D CB -0.422 40.405 40.800 0.045 0.000 0.954 181 D HN 0.482 nan 8.370 nan 0.000 0.455 182 F N 1.090 121.061 119.950 0.035 0.000 2.134 182 F HA -0.096 4.431 4.527 0.000 0.000 0.299 182 F C 2.185 177.985 175.800 -0.000 0.000 1.097 182 F CA 1.108 59.122 58.000 0.023 0.000 1.264 182 F CB -0.145 38.887 39.000 0.054 0.000 1.001 182 F HN -0.117 nan 8.300 nan 0.000 0.479 183 I N -0.005 120.643 120.570 0.131 0.000 2.252 183 I HA -0.271 3.900 4.170 0.000 0.000 0.245 183 I C 2.520 178.628 176.117 -0.014 0.000 1.102 183 I CA 1.176 62.493 61.300 0.029 0.000 1.385 183 I CB -0.499 37.583 38.000 0.137 0.000 1.064 183 I HN 0.084 nan 8.210 nan 0.000 0.414 184 R N 0.674 121.239 120.500 0.109 0.000 2.105 184 R HA -0.156 4.184 4.340 0.000 0.000 0.239 184 R C 1.810 178.079 176.300 -0.052 0.000 1.135 184 R CA 1.353 57.487 56.100 0.056 0.000 0.967 184 R CB -0.325 30.052 30.300 0.129 0.000 0.861 184 R HN 0.396 nan 8.270 nan 0.000 0.442 185 N N 0.376 119.003 118.700 -0.122 0.000 2.494 185 N HA -0.028 4.712 4.740 0.000 0.000 0.182 185 N C -0.337 175.038 175.510 -0.225 0.000 1.076 185 N CA 0.657 53.608 53.050 -0.165 0.000 0.908 185 N CB 0.166 38.540 38.487 -0.187 0.000 0.967 185 N HN 0.175 nan 8.380 nan 0.000 0.449 186 N N 0.199 118.723 118.700 -0.293 0.000 2.623 186 N HA 0.027 4.767 4.740 0.000 0.000 0.256 186 N C 0.370 175.815 175.510 -0.108 0.000 1.045 186 N CA 0.081 52.985 53.050 -0.243 0.000 0.863 186 N CB 1.644 39.857 38.487 -0.456 0.000 1.182 186 N HN -0.003 nan 8.380 nan 0.000 0.523 187 S N 0.952 116.635 115.700 -0.028 0.000 2.413 187 S HA -0.372 4.098 4.470 0.000 0.000 0.299 187 S C 1.618 176.231 174.600 0.021 0.000 1.395 187 S CA 2.383 60.578 58.200 -0.010 0.000 1.381 187 S CB -1.231 61.964 63.200 -0.009 0.000 1.679 187 S HN 0.651 nan 8.310 nan 0.000 0.753 188 S N 1.053 116.780 115.700 0.045 0.000 2.483 188 S HA 0.414 4.885 4.470 0.000 0.000 0.221 188 S C 0.689 175.368 174.600 0.132 0.000 1.030 188 S CA 0.089 58.343 58.200 0.090 0.000 0.925 188 S CB -0.445 62.831 63.200 0.127 0.000 0.795 188 S HN 0.667 nan 8.310 nan 0.000 0.511 189 I N 2.770 123.425 120.570 0.142 0.000 2.379 189 I HA 0.233 4.404 4.170 0.000 0.000 0.290 189 I C 0.846 177.060 176.117 0.160 0.000 1.063 189 I CA -0.422 61.002 61.300 0.206 0.000 1.351 189 I CB 1.023 39.161 38.000 0.230 0.000 1.410 189 I HN 0.092 nan 8.210 nan 0.000 0.505 190 K N 5.000 125.516 120.400 0.192 0.000 2.367 190 K HA 0.423 4.743 4.320 0.000 0.000 0.195 190 K C 0.114 176.895 176.600 0.302 0.000 1.060 190 K CA 0.172 56.582 56.287 0.205 0.000 1.022 190 K CB 1.003 33.618 32.500 0.193 0.000 0.894 190 K HN 0.643 nan 8.250 nan 0.000 0.540 191 A N 0.598 123.608 122.820 0.317 0.000 2.549 191 A HA 0.594 4.914 4.320 0.000 0.000 0.297 191 A C -2.052 175.793 177.584 0.435 0.000 1.061 191 A CA -0.653 51.618 52.037 0.390 0.000 0.690 191 A CB 1.224 20.454 19.000 0.384 0.000 1.287 191 A HN 0.141 nan 8.150 nan 0.000 0.402 192 Y N 1.820 122.302 120.300 0.303 0.000 2.361 192 Y HA 0.723 5.274 4.550 0.000 0.000 0.337 192 Y C -1.542 174.568 175.900 0.349 0.000 0.965 192 Y CA -0.913 57.382 58.100 0.324 0.000 1.091 192 Y CB 1.445 40.029 38.460 0.206 0.000 1.182 192 Y HN 0.608 nan 8.280 nan 0.000 0.450 193 L N 6.055 127.108 121.223 -0.283 0.000 2.381 193 L HA 0.566 4.906 4.340 0.000 0.000 0.274 193 L C -0.496 176.147 176.870 -0.380 0.000 0.988 193 L CA -0.820 53.949 54.840 -0.119 0.000 0.824 193 L CB 2.254 44.346 42.059 0.055 0.000 1.263 193 L HN 0.642 nan 8.230 nan 0.000 0.410 194 T N 4.152 118.603 114.554 -0.171 0.000 2.841 194 T HA 0.610 4.960 4.350 0.000 0.000 0.285 194 T C -0.643 174.137 174.700 0.133 0.000 0.991 194 T CA -0.444 61.581 62.100 -0.125 0.000 0.966 194 T CB 0.708 69.491 68.868 -0.140 0.000 0.962 194 T HN 0.250 nan 8.240 nan 0.000 0.438 195 I N 6.096 126.706 120.570 0.067 0.000 2.336 195 I HA 0.453 4.624 4.170 0.000 0.000 0.292 195 I C 0.627 176.802 176.117 0.096 0.000 0.991 195 I CA -0.530 60.858 61.300 0.147 0.000 1.227 195 I CB 0.887 38.949 38.000 0.105 0.000 1.366 195 I HN 0.711 nan 8.210 nan 0.000 0.466 196 H N 3.263 122.436 119.070 0.171 0.000 2.906 196 H HA 0.701 5.257 4.556 0.000 0.000 0.337 196 H C -0.418 175.063 175.328 0.255 0.000 1.257 196 H CA -0.617 55.563 56.048 0.220 0.000 1.192 196 H CB 2.624 32.511 29.762 0.209 0.000 1.912 196 H HN 0.631 nan 8.280 nan 0.000 0.573 197 S N -0.106 115.868 115.700 0.456 0.000 2.607 197 S HA 0.519 4.989 4.470 0.000 0.000 0.273 197 S C -1.401 173.425 174.600 0.376 0.000 1.148 197 S CA -0.861 57.571 58.200 0.387 0.000 0.833 197 S CB 1.822 65.275 63.200 0.422 0.000 1.130 197 S HN 0.625 nan 8.310 nan 0.000 0.470 198 Y N -1.391 118.972 120.300 0.105 0.000 2.730 198 Y HA 0.927 5.477 4.550 0.000 0.000 0.325 198 Y C 0.867 176.731 175.900 -0.061 0.000 1.132 198 Y CA -0.758 57.341 58.100 -0.002 0.000 1.206 198 Y CB 0.997 39.389 38.460 -0.113 0.000 1.390 198 Y HN 0.796 nan 8.280 nan 0.000 0.555 199 S N -1.884 113.839 115.700 0.039 0.000 3.183 199 S HA -0.149 4.321 4.470 0.000 0.000 0.181 199 S C -0.524 173.943 174.600 -0.221 0.000 1.005 199 S CA 0.072 58.218 58.200 -0.089 0.000 0.983 199 S CB -1.087 61.988 63.200 -0.209 0.000 0.984 199 S HN 0.795 nan 8.310 nan 0.000 0.659 200 Q N 0.159 119.729 119.800 -0.383 0.000 2.455 200 Q HA -0.134 4.207 4.340 0.000 0.000 0.343 200 Q C -0.696 174.746 176.000 -0.930 0.000 1.458 200 Q CA 1.153 56.310 55.803 -1.076 0.000 0.923 200 Q CB -1.157 27.099 28.738 -0.803 0.000 1.149 200 Q HN 0.657 nan 8.270 nan 0.000 0.357 201 M N 0.989 120.286 119.600 -0.505 0.000 2.531 201 M HA 0.615 5.095 4.480 0.000 0.000 0.286 201 M C -0.621 175.723 176.300 0.073 0.000 1.232 201 M CA -0.796 54.442 55.300 -0.102 0.000 0.877 201 M CB 2.189 34.716 32.600 -0.123 0.000 1.726 201 M HN 0.168 nan 8.290 nan 0.000 0.463 202 I N 2.963 123.560 120.570 0.045 0.000 2.382 202 I HA 0.386 4.556 4.170 0.000 0.000 0.286 202 I C -1.297 174.814 176.117 -0.010 0.000 1.002 202 I CA -0.821 60.367 61.300 -0.187 0.000 1.135 202 I CB 1.346 39.109 38.000 -0.394 0.000 1.288 202 I HN 0.345 nan 8.210 nan 0.000 0.448 203 L N 7.657 128.869 121.223 -0.018 0.000 2.334 203 L HA 0.561 4.901 4.340 0.000 0.000 0.272 203 L C -0.421 176.511 176.870 0.104 0.000 1.020 203 L CA -0.634 54.178 54.840 -0.046 0.000 0.812 203 L CB 1.060 43.054 42.059 -0.108 0.000 1.264 203 L HN 0.443 nan 8.230 nan 0.000 0.439 204 Y N -0.205 120.064 120.300 -0.051 0.000 2.669 204 Y HA 0.832 5.382 4.550 0.000 0.000 0.335 204 Y C -2.870 172.835 175.900 -0.325 0.000 1.116 204 Y CA -3.359 54.598 58.100 -0.239 0.000 1.081 204 Y CB 0.291 38.536 38.460 -0.358 0.000 1.297 204 Y HN 0.371 nan 8.280 nan 0.000 0.484 205 P HA 0.093 nan 4.420 nan 0.000 0.269 205 P C -1.415 175.593 177.300 -0.485 0.000 1.217 205 P CA 0.483 63.213 63.100 -0.617 0.000 0.783 205 P CB 0.288 31.201 31.700 -1.312 0.000 0.898 206 Y N -0.415 119.698 120.300 -0.312 0.000 2.496 206 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 206 Y C 1.599 177.289 175.900 -0.349 0.000 1.140 206 Y CA 0.251 58.118 58.100 -0.388 0.000 1.166 206 Y CB 1.651 39.779 38.460 -0.553 0.000 1.249 206 Y HN 0.248 nan 8.280 nan 0.000 0.479 207 S N -0.199 115.439 115.700 -0.102 0.000 2.524 207 S HA -0.050 4.420 4.470 0.000 0.000 0.222 207 S C 1.054 175.615 174.600 -0.065 0.000 1.040 207 S CA -0.085 58.052 58.200 -0.105 0.000 0.915 207 S CB -0.014 63.166 63.200 -0.034 0.000 0.831 207 S HN 0.764 nan 8.310 nan 0.000 0.492 208 Y N 1.172 121.473 120.300 0.002 0.000 2.511 208 Y HA 0.498 5.048 4.550 0.000 0.000 0.279 208 Y C 0.234 176.070 175.900 -0.107 0.000 1.157 208 Y CA -0.337 57.739 58.100 -0.038 0.000 1.300 208 Y CB 0.059 38.534 38.460 0.026 0.000 1.052 208 Y HN 0.021 nan 8.280 nan 0.000 0.529 209 D N -1.410 118.813 120.400 -0.294 0.000 2.623 209 D HA 0.097 4.737 4.640 0.000 0.000 0.241 209 D C -0.917 175.208 176.300 -0.291 0.000 1.241 209 D CA -0.697 53.156 54.000 -0.246 0.000 0.788 209 D CB 0.969 41.619 40.800 -0.250 0.000 1.413 209 D HN 0.018 nan 8.370 nan 0.000 0.429 210 Y N 0.794 121.049 120.300 -0.074 0.000 2.490 210 Y HA 0.023 4.573 4.550 0.000 0.000 0.281 210 Y C 1.268 177.139 175.900 -0.048 0.000 1.174 210 Y CA 0.045 58.113 58.100 -0.054 0.000 1.295 210 Y CB 0.275 38.714 38.460 -0.035 0.000 1.062 210 Y HN 0.142 nan 8.280 nan 0.000 0.522 211 K N 0.963 121.384 120.400 0.035 0.000 2.380 211 K HA 0.159 4.479 4.320 0.000 0.000 0.267 211 K C -0.649 176.009 176.600 0.096 0.000 0.990 211 K CA -0.077 56.222 56.287 0.020 0.000 0.946 211 K CB 0.667 33.117 32.500 -0.082 0.000 0.937 211 K HN 0.130 nan 8.250 nan 0.000 0.491 212 L N 2.512 123.804 121.223 0.114 0.000 2.343 212 L HA 0.401 4.741 4.340 0.000 0.000 0.275 212 L C -1.851 175.127 176.870 0.180 0.000 1.056 212 L CA -2.637 52.285 54.840 0.136 0.000 0.804 212 L CB 1.367 43.481 42.059 0.092 0.000 1.203 212 L HN 0.710 nan 8.230 nan 0.000 0.440 213 P HA 0.034 nan 4.420 nan 0.000 0.272 213 P C -0.199 177.140 177.300 0.065 0.000 1.223 213 P CA -0.367 62.725 63.100 -0.014 0.000 0.784 213 P CB 0.742 32.084 31.700 -0.597 0.000 0.923 214 E N 1.794 122.083 120.200 0.148 0.000 2.153 214 E HA -0.245 4.105 4.350 0.000 0.000 0.194 214 E C 0.803 177.435 176.600 0.053 0.000 0.988 214 E CA 1.703 58.163 56.400 0.099 0.000 0.811 214 E CB -1.175 28.586 29.700 0.101 0.000 0.746 214 E HN 0.659 nan 8.360 nan 0.000 0.466 215 N N -0.122 118.601 118.700 0.038 0.000 2.455 215 N HA 0.066 4.806 4.740 0.000 0.000 0.258 215 N C 0.793 176.246 175.510 -0.094 0.000 1.158 215 N CA -0.006 53.034 53.050 -0.018 0.000 0.893 215 N CB 0.104 38.572 38.487 -0.033 0.000 1.173 215 N HN 0.036 nan 8.380 nan 0.000 0.503 216 N N 1.687 120.346 118.700 -0.067 0.000 2.104 216 N HA -0.228 4.512 4.740 0.000 0.000 0.190 216 N C 1.816 177.270 175.510 -0.094 0.000 1.024 216 N CA 1.860 54.864 53.050 -0.077 0.000 0.853 216 N CB -0.154 38.361 38.487 0.046 0.000 1.008 216 N HN 0.482 nan 8.380 nan 0.000 0.424 217 A N 0.286 123.088 122.820 -0.030 0.000 1.902 217 A HA -0.161 4.159 4.320 0.000 0.000 0.217 217 A C 2.157 179.715 177.584 -0.044 0.000 1.181 217 A CA 1.682 53.714 52.037 -0.009 0.000 0.623 217 A CB -0.849 18.163 19.000 0.019 0.000 0.818 217 A HN 0.612 nan 8.150 nan 0.000 0.443 218 E N -0.107 120.064 120.200 -0.049 0.000 2.072 218 E HA -0.150 4.200 4.350 0.000 0.000 0.191 218 E C 1.930 178.449 176.600 -0.135 0.000 0.985 218 E CA 1.058 57.435 56.400 -0.039 0.000 0.801 218 E CB -0.195 29.530 29.700 0.042 0.000 0.750 218 E HN 0.631 nan 8.360 nan 0.000 0.452 219 L N 1.122 122.192 121.223 -0.256 0.000 2.093 219 L HA -0.165 4.175 4.340 0.000 0.000 0.208 219 L C 2.719 179.314 176.870 -0.458 0.000 1.085 219 L CA 0.978 55.559 54.840 -0.431 0.000 0.755 219 L CB -0.648 40.822 42.059 -0.981 0.000 0.904 219 L HN 0.295 nan 8.230 nan 0.000 0.435 220 N N 0.446 118.914 118.700 -0.387 0.000 2.120 220 N HA -0.190 4.550 4.740 0.000 0.000 0.188 220 N C 1.527 176.983 175.510 -0.091 0.000 1.024 220 N CA 1.319 54.352 53.050 -0.029 0.000 0.852 220 N CB 0.009 38.592 38.487 0.160 0.000 1.003 220 N HN 0.340 nan 8.380 nan 0.000 0.424 221 N N 1.200 119.835 118.700 -0.108 0.000 2.188 221 N HA -0.127 4.613 4.740 0.000 0.000 0.184 221 N C 1.714 177.097 175.510 -0.211 0.000 1.018 221 N CA 0.413 53.391 53.050 -0.120 0.000 0.858 221 N CB -0.451 38.004 38.487 -0.053 0.000 0.989 221 N HN 0.273 nan 8.380 nan 0.000 0.426 222 L N 0.990 122.058 121.223 -0.259 0.000 2.072 222 L HA 0.106 4.446 4.340 0.000 0.000 0.205 222 L C 2.039 178.685 176.870 -0.373 0.000 1.079 222 L CA 1.302 55.941 54.840 -0.335 0.000 0.752 222 L CB -0.911 40.874 42.059 -0.457 0.000 0.906 222 L HN 0.089 nan 8.230 nan 0.000 0.436 223 A N -0.396 122.204 122.820 -0.368 0.000 1.902 223 A HA -0.255 4.065 4.320 0.000 0.000 0.217 223 A C 2.451 179.579 177.584 -0.761 0.000 1.181 223 A CA 1.911 53.655 52.037 -0.488 0.000 0.623 223 A CB -0.623 18.267 19.000 -0.182 0.000 0.818 223 A HN 0.514 nan 8.150 nan 0.000 0.443 224 K N -0.249 119.597 120.400 -0.923 0.000 2.057 224 K HA -0.093 4.227 4.320 0.000 0.000 0.207 224 K C 2.106 178.405 176.600 -0.502 0.000 1.049 224 K CA 1.303 57.036 56.287 -0.923 0.000 0.931 224 K CB -0.334 31.854 32.500 -0.519 0.000 0.714 224 K HN 0.350 nan 8.250 nan 0.000 0.440 225 A N 0.903 123.459 122.820 -0.440 0.000 1.930 225 A HA -0.035 4.285 4.320 0.000 0.000 0.217 225 A C 2.296 179.416 177.584 -0.773 0.000 1.175 225 A CA 1.658 53.394 52.037 -0.501 0.000 0.627 225 A CB -0.678 18.095 19.000 -0.378 0.000 0.815 225 A HN 0.488 nan 8.150 nan 0.000 0.443 226 A N 0.053 122.458 122.820 -0.691 0.000 1.898 226 A HA 0.003 4.323 4.320 0.000 0.000 0.216 226 A C 2.315 179.648 177.584 -0.419 0.000 1.181 226 A CA 2.103 53.792 52.037 -0.581 0.000 0.620 226 A CB -1.234 17.530 19.000 -0.394 0.000 0.819 226 A HN 1.130 nan 8.150 nan 0.000 0.442 227 V N -1.434 118.261 119.914 -0.365 0.000 2.515 227 V HA -0.196 3.924 4.120 0.000 0.000 0.250 227 V C 2.183 178.165 176.094 -0.188 0.000 1.058 227 V CA 2.444 64.602 62.300 -0.237 0.000 1.064 227 V CB -0.911 30.883 31.823 -0.048 0.000 0.675 227 V HN 0.565 nan 8.190 nan 0.000 0.461 228 K N 0.725 120.992 120.400 -0.222 0.000 2.026 228 K HA -0.267 4.053 4.320 0.000 0.000 0.208 228 K C 2.288 178.780 176.600 -0.180 0.000 1.048 228 K CA 2.022 58.208 56.287 -0.168 0.000 0.929 228 K CB -0.222 32.172 32.500 -0.177 0.000 0.713 228 K HN 0.570 nan 8.250 nan 0.000 0.439 229 E N 1.114 121.149 120.200 -0.275 0.000 2.085 229 E HA -0.204 4.146 4.350 0.000 0.000 0.194 229 E C 1.957 178.467 176.600 -0.149 0.000 0.994 229 E CA 1.255 57.531 56.400 -0.207 0.000 0.801 229 E CB -0.301 29.236 29.700 -0.271 0.000 0.743 229 E HN 0.407 nan 8.360 nan 0.000 0.453 230 L N -0.364 120.747 121.223 -0.186 0.000 2.083 230 L HA -0.097 4.244 4.340 0.000 0.000 0.209 230 L C 2.177 178.979 176.870 -0.114 0.000 1.083 230 L CA 1.615 56.350 54.840 -0.175 0.000 0.752 230 L CB -0.352 41.515 42.059 -0.321 0.000 0.899 230 L HN 0.272 nan 8.230 nan 0.000 0.433 231 A N -0.841 121.926 122.820 -0.088 0.000 2.119 231 A HA -0.153 4.167 4.320 0.000 0.000 0.217 231 A C 2.256 179.814 177.584 -0.044 0.000 1.153 231 A CA 1.495 53.515 52.037 -0.028 0.000 0.692 231 A CB -0.983 18.014 19.000 -0.005 0.000 0.799 231 A HN 0.629 nan 8.150 nan 0.000 0.458 232 T N -2.474 112.034 114.554 -0.076 0.000 2.929 232 T HA -0.082 4.268 4.350 0.000 0.000 0.271 232 T C 1.615 176.234 174.700 -0.134 0.000 1.085 232 T CA 1.431 63.483 62.100 -0.081 0.000 1.125 232 T CB -0.254 68.569 68.868 -0.074 0.000 0.874 232 T HN 0.148 nan 8.240 nan 0.000 0.494 233 L N -0.661 120.429 121.223 -0.221 0.000 2.084 233 L HA 0.287 4.627 4.340 0.000 0.000 0.202 233 L C 1.128 177.620 176.870 -0.629 0.000 1.074 233 L CA 1.420 55.955 54.840 -0.510 0.000 0.757 233 L CB -0.143 41.505 42.059 -0.686 0.000 0.918 233 L HN 0.315 nan 8.230 nan 0.000 0.444 234 Y N -1.636 118.672 120.300 0.014 0.000 2.728 234 Y HA 0.484 5.034 4.550 0.000 0.000 0.256 234 Y C 1.421 177.336 175.900 0.025 0.000 1.112 234 Y CA -0.243 57.869 58.100 0.020 0.000 1.240 234 Y CB 0.179 38.652 38.460 0.022 0.000 1.337 234 Y HN 0.087 nan 8.280 nan 0.000 0.559 235 G N 0.583 109.452 108.800 0.115 0.000 2.148 235 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 235 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 235 G C 0.239 175.203 174.900 0.107 0.000 0.981 235 G CA 0.426 45.579 45.100 0.088 0.000 0.670 235 G HN 0.241 nan 8.290 nan 0.000 0.528 236 T N 1.496 116.138 114.554 0.147 0.000 2.888 236 T HA 0.387 4.737 4.350 0.000 0.000 0.301 236 T C 0.525 175.343 174.700 0.197 0.000 1.001 236 T CA 0.441 62.648 62.100 0.178 0.000 1.147 236 T CB 0.872 69.884 68.868 0.241 0.000 0.931 236 T HN 0.350 nan 8.240 nan 0.000 0.541 237 K N 3.007 123.518 120.400 0.184 0.000 2.240 237 K HA 0.349 4.669 4.320 0.000 0.000 0.271 237 K C -1.097 175.644 176.600 0.236 0.000 1.018 237 K CA -0.578 55.813 56.287 0.175 0.000 0.874 237 K CB 0.988 33.541 32.500 0.088 0.000 1.098 237 K HN 0.483 nan 8.250 nan 0.000 0.458 238 Y N 0.894 121.213 120.300 0.032 0.000 2.420 238 Y HA 0.189 4.739 4.550 0.000 0.000 0.334 238 Y C 0.992 176.923 175.900 0.051 0.000 1.094 238 Y CA -0.657 57.463 58.100 0.034 0.000 1.126 238 Y CB 1.769 40.245 38.460 0.028 0.000 1.217 238 Y HN 0.603 nan 8.280 nan 0.000 0.462 239 T N 0.081 114.689 114.554 0.090 0.000 2.923 239 T HA 0.770 5.120 4.350 0.000 0.000 0.281 239 T C -1.213 173.540 174.700 0.088 0.000 0.995 239 T CA -0.599 61.505 62.100 0.007 0.000 0.985 239 T CB 1.597 70.385 68.868 -0.133 0.000 1.114 239 T HN 0.559 nan 8.240 nan 0.000 0.548 240 Y N -2.592 117.687 120.300 -0.034 0.000 2.624 240 Y HA 0.794 5.344 4.550 0.000 0.000 0.334 240 Y C -0.300 175.560 175.900 -0.065 0.000 1.155 240 Y CA -0.846 57.233 58.100 -0.035 0.000 1.046 240 Y CB 1.098 39.567 38.460 0.015 0.000 1.316 240 Y HN 1.236 nan 8.280 nan 0.000 0.457 241 G N 0.296 109.091 108.800 -0.007 0.000 2.341 241 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 241 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 241 G C -3.601 170.804 174.900 -0.826 0.000 1.298 241 G CA -1.253 43.681 45.100 -0.277 0.000 0.868 241 G HN 0.480 nan 8.290 nan 0.000 0.540 242 P HA 0.227 nan 4.420 nan 0.000 0.268 242 P C 1.230 178.274 177.300 -0.426 0.000 1.205 242 P CA 0.721 63.371 63.100 -0.749 0.000 0.771 242 P CB 0.952 32.429 31.700 -0.373 0.000 0.858 243 G N 2.652 111.238 108.800 -0.357 0.000 2.446 243 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 243 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 243 G C 1.515 176.290 174.900 -0.207 0.000 1.168 243 G CA 0.996 45.951 45.100 -0.242 0.000 0.771 243 G HN 0.547 nan 8.290 nan 0.000 0.551 244 A N 0.573 123.254 122.820 -0.232 0.000 1.902 244 A HA -0.050 4.270 4.320 0.000 0.000 0.217 244 A C 2.649 180.157 177.584 -0.127 0.000 1.181 244 A CA 2.928 54.786 52.037 -0.298 0.000 0.623 244 A CB -1.035 17.562 19.000 -0.672 0.000 0.818 244 A HN 0.581 nan 8.150 nan 0.000 0.443 245 T N -4.263 110.272 114.554 -0.032 0.000 3.014 245 T HA -0.030 4.320 4.350 0.000 0.000 0.263 245 T C 1.673 176.307 174.700 -0.109 0.000 1.078 245 T CA 1.728 63.862 62.100 0.057 0.000 1.135 245 T CB -0.498 68.405 68.868 0.058 0.000 0.895 245 T HN 0.284 nan 8.240 nan 0.000 0.480 246 T N 1.189 115.635 114.554 -0.179 0.000 2.978 246 T HA 0.373 4.723 4.350 0.000 0.000 0.262 246 T C 1.528 176.067 174.700 -0.269 0.000 1.063 246 T CA 0.532 62.500 62.100 -0.221 0.000 1.140 246 T CB -0.036 68.694 68.868 -0.229 0.000 0.886 246 T HN 0.377 nan 8.240 nan 0.000 0.470 247 I N -2.394 118.006 120.570 -0.283 0.000 4.716 247 I HA 0.344 4.514 4.170 0.000 0.000 0.240 247 I C -0.560 175.187 176.117 -0.616 0.000 1.006 247 I CA -0.392 60.683 61.300 -0.375 0.000 1.875 247 I CB 0.756 38.640 38.000 -0.194 0.000 1.537 247 I HN 0.066 nan 8.210 nan 0.000 0.461 248 Y N 0.260 120.515 120.300 -0.074 0.000 2.624 248 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 248 Y C -2.542 173.291 175.900 -0.111 0.000 1.155 248 Y CA -1.927 56.138 58.100 -0.058 0.000 1.046 248 Y CB 1.381 39.817 38.460 -0.040 0.000 1.316 248 Y HN 0.013 nan 8.280 nan 0.000 0.457 249 P HA 0.233 nan 4.420 nan 0.000 0.265 249 P C -1.062 176.230 177.300 -0.013 0.000 1.193 249 P CA 0.236 63.270 63.100 -0.110 0.000 0.765 249 P CB 0.760 32.354 31.700 -0.177 0.000 0.823 250 A N 2.431 125.247 122.820 -0.007 0.000 2.684 250 A HA 0.598 4.918 4.320 0.000 0.000 0.289 250 A C -0.057 177.577 177.584 0.084 0.000 1.139 250 A CA -0.544 51.514 52.037 0.035 0.000 0.793 250 A CB 0.507 19.535 19.000 0.048 0.000 1.334 250 A HN 0.583 nan 8.150 nan 0.000 0.408 251 A N 0.738 123.604 122.820 0.076 0.000 2.332 251 A HA 0.667 4.987 4.320 0.000 0.000 0.258 251 A C 1.480 179.144 177.584 0.134 0.000 1.087 251 A CA 0.585 52.701 52.037 0.131 0.000 0.802 251 A CB -0.003 19.014 19.000 0.029 0.000 1.042 251 A HN 2.693 nan 8.150 nan 0.000 0.489 252 G N -0.182 108.744 108.800 0.210 0.000 2.136 252 G HA2 0.070 4.030 3.960 0.000 0.000 0.242 252 G HA3 0.070 4.030 3.960 0.000 0.000 0.242 252 G C 0.704 175.843 174.900 0.399 0.000 0.989 252 G CA 0.517 45.811 45.100 0.323 0.000 0.682 252 G HN 1.840 nan 8.290 nan 0.000 0.522 253 G N -0.145 108.850 108.800 0.324 0.000 2.444 253 G HA2 0.595 4.555 3.960 0.000 0.000 0.268 253 G HA3 0.595 4.555 3.960 0.000 0.000 0.268 253 G C 1.193 176.174 174.900 0.136 0.000 1.203 253 G CA 0.858 46.108 45.100 0.249 0.000 0.835 253 G HN 1.225 nan 8.290 nan 0.000 0.543 254 S N 0.626 116.234 115.700 -0.153 0.000 2.402 254 S HA -0.154 4.316 4.470 0.000 0.000 0.229 254 S C 1.738 176.156 174.600 -0.303 0.000 1.021 254 S CA 1.594 59.407 58.200 -0.645 0.000 0.974 254 S CB -0.179 62.494 63.200 -0.879 0.000 0.800 254 S HN 0.686 nan 8.310 nan 0.000 0.484 255 D N 1.958 122.341 120.400 -0.029 0.000 2.117 255 D HA -0.144 4.497 4.640 0.000 0.000 0.198 255 D C 1.202 177.525 176.300 0.038 0.000 0.982 255 D CA 1.325 55.376 54.000 0.084 0.000 0.828 255 D CB -0.884 40.028 40.800 0.186 0.000 0.967 255 D HN 0.263 nan 8.370 nan 0.000 0.464 256 D N -0.186 120.280 120.400 0.110 0.000 2.117 256 D HA -0.115 4.525 4.640 0.000 0.000 0.197 256 D C 1.657 178.145 176.300 0.314 0.000 0.987 256 D CA 0.729 54.873 54.000 0.239 0.000 0.829 256 D CB -0.670 40.416 40.800 0.476 0.000 0.961 256 D HN 0.388 nan 8.370 nan 0.000 0.460 257 W N 1.968 123.323 121.300 0.091 0.000 2.358 257 W HA -0.115 4.546 4.660 0.000 0.000 0.303 257 W C 2.325 178.824 176.519 -0.033 0.000 1.208 257 W CA 2.279 59.663 57.345 0.065 0.000 1.274 257 W CB -0.417 29.080 29.460 0.062 0.000 1.138 257 W HN -0.045 nan 8.180 nan 0.000 0.515 258 A N -0.639 122.006 122.820 -0.292 0.000 1.902 258 A HA -0.255 4.066 4.320 0.000 0.000 0.217 258 A C 1.912 179.276 177.584 -0.368 0.000 1.181 258 A CA 1.744 53.451 52.037 -0.549 0.000 0.623 258 A CB -1.635 17.007 19.000 -0.596 0.000 0.818 258 A HN 0.570 nan 8.150 nan 0.000 0.443 259 Y N 1.001 121.138 120.300 -0.271 0.000 2.145 259 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 259 Y C 1.767 177.553 175.900 -0.190 0.000 1.145 259 Y CA 2.102 60.066 58.100 -0.226 0.000 1.148 259 Y CB -0.170 38.136 38.460 -0.257 0.000 0.981 259 Y HN 0.331 nan 8.280 nan 0.000 0.507 260 D N -0.367 120.005 120.400 -0.047 0.000 2.263 260 D HA -0.147 4.493 4.640 0.000 0.000 0.208 260 D C 1.718 177.852 176.300 -0.276 0.000 0.971 260 D CA 0.911 54.880 54.000 -0.053 0.000 0.867 260 D CB -0.126 40.749 40.800 0.125 0.000 0.929 260 D HN 0.473 nan 8.370 nan 0.000 0.492 261 Q N -0.793 118.718 119.800 -0.482 0.000 2.451 261 Q HA 0.131 4.472 4.340 0.000 0.000 0.206 261 Q C 1.292 177.075 176.000 -0.362 0.000 0.947 261 Q CA 0.740 56.247 55.803 -0.494 0.000 0.937 261 Q CB 0.907 29.177 28.738 -0.781 0.000 1.025 261 Q HN 0.373 nan 8.270 nan 0.000 0.511 262 G N 0.805 109.369 108.800 -0.394 0.000 2.192 262 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 262 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 262 G C 0.135 174.831 174.900 -0.340 0.000 0.999 262 G CA -0.422 44.466 45.100 -0.354 0.000 0.659 262 G HN 0.289 nan 8.290 nan 0.000 0.503 263 I N 1.828 122.197 120.570 -0.334 0.000 2.329 263 I HA 0.203 4.373 4.170 0.000 0.000 0.295 263 I C 1.539 177.509 176.117 -0.245 0.000 1.109 263 I CA -0.562 60.622 61.300 -0.193 0.000 1.297 263 I CB 1.041 38.991 38.000 -0.083 0.000 1.433 263 I HN -0.124 nan 8.210 nan 0.000 0.509 264 K N 4.684 124.901 120.400 -0.305 0.000 2.217 264 K HA -0.024 4.296 4.320 0.000 0.000 0.202 264 K C -0.252 176.054 176.600 -0.490 0.000 1.051 264 K CA 1.033 57.035 56.287 -0.476 0.000 0.952 264 K CB -0.033 32.087 32.500 -0.634 0.000 0.736 264 K HN 0.412 nan 8.250 nan 0.000 0.453 265 Y N 0.162 120.499 120.300 0.062 0.000 2.593 265 Y HA 0.270 4.820 4.550 0.000 0.000 0.331 265 Y C -0.021 175.878 175.900 -0.002 0.000 0.986 265 Y CA -0.707 57.402 58.100 0.015 0.000 1.262 265 Y CB 1.432 40.016 38.460 0.206 0.000 1.098 265 Y HN -0.272 nan 8.280 nan 0.000 0.506 266 S N 4.568 120.144 115.700 -0.207 0.000 2.647 266 S HA 0.790 5.261 4.470 0.000 0.000 0.300 266 S C -1.441 172.965 174.600 -0.324 0.000 1.129 266 S CA -0.422 57.768 58.200 -0.016 0.000 1.029 266 S CB 0.128 63.388 63.200 0.100 0.000 1.007 266 S HN 0.355 nan 8.310 nan 0.000 0.484 267 F N 1.831 121.935 119.950 0.258 0.000 2.569 267 F HA 0.442 4.969 4.527 0.000 0.000 0.312 267 F C 0.441 176.348 175.800 0.179 0.000 1.109 267 F CA -0.616 57.488 58.000 0.174 0.000 0.919 267 F CB 2.428 41.523 39.000 0.158 0.000 1.211 267 F HN 0.291 nan 8.300 nan 0.000 0.446 268 T N 3.426 118.140 114.554 0.267 0.000 2.767 268 T HA 0.495 4.845 4.350 0.000 0.000 0.284 268 T C -0.853 173.945 174.700 0.163 0.000 0.973 268 T CA -0.274 61.950 62.100 0.208 0.000 0.996 268 T CB 0.239 69.129 68.868 0.036 0.000 0.927 268 T HN 0.154 nan 8.240 nan 0.000 0.456 269 F N 2.422 122.457 119.950 0.141 0.000 2.421 269 F HA 0.373 4.900 4.527 0.000 0.000 0.337 269 F C 0.907 176.801 175.800 0.157 0.000 1.105 269 F CA -0.910 57.175 58.000 0.141 0.000 1.049 269 F CB 1.232 40.274 39.000 0.071 0.000 1.139 269 F HN 0.339 nan 8.300 nan 0.000 0.479 270 E N 5.184 125.536 120.200 0.253 0.000 2.114 270 E HA 0.344 4.694 4.350 0.000 0.000 0.266 270 E C -0.224 176.465 176.600 0.148 0.000 0.896 270 E CA -0.254 56.247 56.400 0.168 0.000 0.750 270 E CB 1.641 31.343 29.700 0.004 0.000 1.121 270 E HN 0.532 nan 8.360 nan 0.000 0.413 271 L N 1.431 122.791 121.223 0.227 0.000 2.682 271 L HA 0.411 4.751 4.340 0.000 0.000 0.209 271 L C 1.277 178.234 176.870 0.144 0.000 1.195 271 L CA -0.873 54.110 54.840 0.239 0.000 0.869 271 L CB 0.181 42.376 42.059 0.226 0.000 1.599 271 L HN 0.248 nan 8.230 nan 0.000 0.518 272 R N 0.411 121.009 120.500 0.163 0.000 2.811 272 R HA -0.000 4.340 4.340 0.000 0.000 0.265 272 R C -0.648 175.738 176.300 0.143 0.000 1.026 272 R CA -0.188 55.983 56.100 0.119 0.000 1.142 272 R CB 0.207 30.579 30.300 0.119 0.000 1.027 272 R HN 0.627 nan 8.270 nan 0.000 0.465 273 D N 0.684 121.122 120.400 0.063 0.000 2.443 273 D HA 0.108 4.748 4.640 0.000 0.000 0.249 273 D C 0.177 176.503 176.300 0.043 0.000 1.218 273 D CA -0.247 53.770 54.000 0.027 0.000 1.108 273 D CB 0.322 41.127 40.800 0.010 0.000 1.197 273 D HN 0.212 nan 8.370 nan 0.000 0.600 274 K N -1.223 119.170 120.400 -0.011 0.000 2.414 274 K HA 0.394 4.714 4.320 0.000 0.000 0.204 274 K C 0.348 176.949 176.600 0.000 0.000 1.026 274 K CA 0.320 56.628 56.287 0.035 0.000 1.108 274 K CB 1.566 34.056 32.500 -0.016 0.000 0.855 274 K HN 0.690 nan 8.250 nan 0.000 0.517 275 G N 1.628 110.287 108.800 -0.235 0.000 2.367 275 G HA2 -0.218 3.742 3.960 0.000 0.000 0.181 275 G HA3 -0.218 3.742 3.960 0.000 0.000 0.181 275 G C 0.906 175.582 174.900 -0.373 0.000 1.000 275 G CA 0.031 44.907 45.100 -0.373 0.000 0.693 275 G HN 0.247 nan 8.290 nan 0.000 0.480 276 R N -0.456 119.845 120.500 -0.331 0.000 2.073 276 R HA 0.038 4.378 4.340 0.000 0.000 0.234 276 R C 1.917 177.857 176.300 -0.600 0.000 1.134 276 R CA 2.136 57.972 56.100 -0.440 0.000 0.952 276 R CB -0.192 29.822 30.300 -0.476 0.000 0.850 276 R HN 0.514 nan 8.270 nan 0.000 0.433 277 Y N -1.106 119.047 120.300 -0.246 0.000 2.498 277 Y HA 0.288 4.838 4.550 0.000 0.000 0.259 277 Y C 1.526 177.198 175.900 -0.379 0.000 1.086 277 Y CA 0.127 58.087 58.100 -0.232 0.000 1.287 277 Y CB 0.728 39.100 38.460 -0.146 0.000 1.146 277 Y HN 0.415 nan 8.280 nan 0.000 0.523 278 G N 1.261 109.716 108.800 -0.574 0.000 2.591 278 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 278 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 278 G C 0.619 175.138 174.900 -0.635 0.000 1.195 278 G CA 0.754 45.075 45.100 -1.297 0.000 0.989 278 G HN 0.204 nan 8.290 nan 0.000 0.551 279 F N 0.694 120.574 119.950 -0.117 0.000 2.365 279 F HA 0.234 4.761 4.527 0.000 0.000 0.300 279 F C 2.150 177.869 175.800 -0.135 0.000 1.090 279 F CA 0.782 58.786 58.000 0.007 0.000 1.408 279 F CB -0.006 39.001 39.000 0.013 0.000 1.060 279 F HN 0.149 nan 8.300 nan 0.000 0.534 280 I N 1.844 122.414 120.570 0.001 0.000 3.184 280 I HA 0.103 4.273 4.170 0.000 0.000 0.311 280 I C -0.003 176.103 176.117 -0.017 0.000 1.243 280 I CA -0.571 60.678 61.300 -0.085 0.000 1.393 280 I CB -1.415 36.539 38.000 -0.075 0.000 1.471 280 I HN -0.063 nan 8.210 nan 0.000 0.540 281 L N 5.055 126.298 121.223 0.033 0.000 2.455 281 L HA 0.271 4.611 4.340 0.000 0.000 0.272 281 L C -2.043 174.861 176.870 0.057 0.000 1.174 281 L CA -0.802 54.068 54.840 0.049 0.000 0.869 281 L CB 0.081 42.235 42.059 0.158 0.000 1.130 281 L HN 0.085 nan 8.230 nan 0.000 0.474 282 P HA 0.033 nan 4.420 nan 0.000 0.266 282 P C 0.057 177.344 177.300 -0.020 0.000 1.195 282 P CA 0.023 63.023 63.100 -0.167 0.000 0.768 282 P CB 0.465 31.922 31.700 -0.406 0.000 0.838 283 E N 1.065 121.260 120.200 -0.009 0.000 2.209 283 E HA -0.182 4.168 4.350 0.000 0.000 0.196 283 E C 1.588 178.112 176.600 -0.127 0.000 0.993 283 E CA 1.562 57.863 56.400 -0.165 0.000 0.819 283 E CB -0.198 29.402 29.700 -0.166 0.000 0.745 283 E HN 0.537 nan 8.360 nan 0.000 0.477 284 S N 0.325 115.967 115.700 -0.097 0.000 2.507 284 S HA -0.135 4.335 4.470 0.000 0.000 0.235 284 S C 1.645 176.188 174.600 -0.095 0.000 0.988 284 S CA 0.688 58.837 58.200 -0.086 0.000 0.944 284 S CB 0.040 63.190 63.200 -0.083 0.000 0.762 284 S HN 0.249 nan 8.310 nan 0.000 0.526 285 Q N -0.143 119.600 119.800 -0.095 0.000 2.282 285 Q HA 0.376 4.716 4.340 0.000 0.000 0.206 285 Q C 1.518 177.470 176.000 -0.081 0.000 0.878 285 Q CA -0.118 55.632 55.803 -0.090 0.000 0.944 285 Q CB -0.042 28.659 28.738 -0.061 0.000 1.100 285 Q HN 0.583 nan 8.270 nan 0.000 0.509 286 I N 1.133 121.653 120.570 -0.084 0.000 2.163 286 I HA -0.342 3.828 4.170 0.000 0.000 0.243 286 I C 2.732 178.706 176.117 -0.238 0.000 1.085 286 I CA 1.373 62.619 61.300 -0.090 0.000 1.347 286 I CB -0.290 37.647 38.000 -0.106 0.000 1.044 286 I HN 0.321 nan 8.210 nan 0.000 0.408 287 Q N 1.584 121.241 119.800 -0.238 0.000 2.020 287 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 287 Q C 2.272 178.031 176.000 -0.402 0.000 0.982 287 Q CA 2.394 57.940 55.803 -0.428 0.000 0.838 287 Q CB -0.173 28.545 28.738 -0.033 0.000 0.899 287 Q HN 0.519 nan 8.270 nan 0.000 0.423 288 A N 0.196 122.873 122.820 -0.239 0.000 1.930 288 A HA -0.121 4.199 4.320 0.000 0.000 0.217 288 A C 2.309 179.851 177.584 -0.070 0.000 1.175 288 A CA 1.886 53.793 52.037 -0.217 0.000 0.627 288 A CB -0.908 17.757 19.000 -0.558 0.000 0.815 288 A HN 0.528 nan 8.150 nan 0.000 0.443 289 T N -0.673 113.817 114.554 -0.107 0.000 2.708 289 T HA -0.196 4.154 4.350 0.000 0.000 0.266 289 T C 1.925 176.580 174.700 -0.075 0.000 1.037 289 T CA 1.709 63.795 62.100 -0.024 0.000 1.146 289 T CB -0.647 68.234 68.868 0.022 0.000 0.865 289 T HN 0.579 nan 8.240 nan 0.000 0.435 290 C N 1.360 120.512 119.300 -0.247 0.000 2.446 290 C HA -0.010 4.450 4.460 0.000 0.000 0.277 290 C C 2.775 177.627 174.990 -0.230 0.000 1.275 290 C CA 0.314 59.162 59.018 -0.284 0.000 1.727 290 C CB -0.976 26.169 27.740 -0.990 0.000 2.010 290 C HN 0.622 nan 8.230 nan 0.000 0.486 291 E N 0.949 120.980 120.200 -0.281 0.000 2.077 291 E HA -0.221 4.129 4.350 0.000 0.000 0.193 291 E C 2.225 178.878 176.600 0.089 0.000 0.989 291 E CA 1.518 57.944 56.400 0.043 0.000 0.800 291 E CB -0.304 29.495 29.700 0.166 0.000 0.746 291 E HN 0.805 nan 8.360 nan 0.000 0.452 292 E N 0.517 120.768 120.200 0.084 0.000 2.107 292 E HA -0.123 4.228 4.350 0.000 0.000 0.191 292 E C 1.837 178.412 176.600 -0.043 0.000 0.982 292 E CA 1.358 57.773 56.400 0.025 0.000 0.809 292 E CB -0.285 29.473 29.700 0.096 0.000 0.756 292 E HN -0.007 nan 8.360 nan 0.000 0.459 293 T N 1.267 115.773 114.554 -0.079 0.000 2.788 293 T HA -0.097 4.253 4.350 0.000 0.000 0.268 293 T C 1.840 176.483 174.700 -0.094 0.000 1.044 293 T CA 1.385 63.336 62.100 -0.248 0.000 1.139 293 T CB -0.100 68.385 68.868 -0.639 0.000 0.867 293 T HN 0.125 nan 8.240 nan 0.000 0.454 294 M N 0.932 120.654 119.600 0.204 0.000 2.106 294 M HA -0.037 4.443 4.480 0.000 0.000 0.259 294 M C 2.259 178.684 176.300 0.208 0.000 1.068 294 M CA 1.407 56.921 55.300 0.357 0.000 1.100 294 M CB -1.309 31.519 32.600 0.380 0.000 1.351 294 M HN 0.291 nan 8.290 nan 0.000 0.404 295 L N -0.755 120.537 121.223 0.115 0.000 2.083 295 L HA -0.183 4.157 4.340 0.000 0.000 0.209 295 L C 2.670 179.599 176.870 0.098 0.000 1.083 295 L CA 1.239 56.135 54.840 0.093 0.000 0.752 295 L CB -0.975 41.096 42.059 0.021 0.000 0.899 295 L HN 0.274 nan 8.230 nan 0.000 0.433 296 A N 0.199 123.034 122.820 0.025 0.000 1.898 296 A HA -0.138 4.182 4.320 0.000 0.000 0.216 296 A C 2.155 179.802 177.584 0.105 0.000 1.181 296 A CA 1.105 53.162 52.037 0.033 0.000 0.620 296 A CB -0.366 18.648 19.000 0.023 0.000 0.819 296 A HN 0.245 nan 8.150 nan 0.000 0.442 297 I N 0.074 120.667 120.570 0.038 0.000 2.252 297 I HA -0.206 3.964 4.170 0.000 0.000 0.245 297 I C 2.189 178.413 176.117 0.178 0.000 1.102 297 I CA 1.577 62.907 61.300 0.049 0.000 1.385 297 I CB -1.190 36.851 38.000 0.068 0.000 1.064 297 I HN 0.369 nan 8.210 nan 0.000 0.414 298 K N -0.212 120.344 120.400 0.260 0.000 2.097 298 K HA -0.218 4.102 4.320 0.000 0.000 0.206 298 K C 2.227 178.979 176.600 0.253 0.000 1.049 298 K CA 1.294 57.790 56.287 0.347 0.000 0.933 298 K CB -0.345 32.423 32.500 0.446 0.000 0.717 298 K HN 0.223 nan 8.250 nan 0.000 0.442 299 Y N 1.308 121.673 120.300 0.107 0.000 2.145 299 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 299 Y C 2.044 177.970 175.900 0.043 0.000 1.145 299 Y CA 1.165 59.303 58.100 0.062 0.000 1.148 299 Y CB -0.068 38.389 38.460 -0.004 0.000 0.981 299 Y HN -0.244 nan 8.280 nan 0.000 0.507 300 V N -0.627 119.404 119.914 0.195 0.000 2.343 300 V HA -0.320 3.800 4.120 0.000 0.000 0.247 300 V C 2.227 178.340 176.094 0.031 0.000 1.051 300 V CA 2.379 64.732 62.300 0.088 0.000 1.036 300 V CB -1.043 30.817 31.823 0.062 0.000 0.654 300 V HN 0.471 nan 8.190 nan 0.000 0.451 301 T N 0.253 114.793 114.554 -0.022 0.000 2.708 301 T HA -0.225 4.125 4.350 0.000 0.000 0.266 301 T C 1.852 176.359 174.700 -0.321 0.000 1.037 301 T CA 2.009 63.983 62.100 -0.210 0.000 1.146 301 T CB -0.453 68.164 68.868 -0.419 0.000 0.865 301 T HN 0.535 nan 8.240 nan 0.000 0.435 302 N N 0.200 118.764 118.700 -0.228 0.000 2.166 302 N HA -0.127 4.613 4.740 0.000 0.000 0.186 302 N C 1.614 177.110 175.510 -0.023 0.000 1.019 302 N CA 1.200 54.256 53.050 0.011 0.000 0.856 302 N CB -0.413 38.163 38.487 0.148 0.000 0.993 302 N HN 0.506 nan 8.380 nan 0.000 0.426 303 Y N 0.287 120.475 120.300 -0.186 0.000 2.145 303 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 303 Y C 2.105 177.957 175.900 -0.079 0.000 1.145 303 Y CA 1.645 59.666 58.100 -0.133 0.000 1.148 303 Y CB -0.382 37.943 38.460 -0.226 0.000 0.981 303 Y HN -0.051 nan 8.280 nan 0.000 0.507 304 V N -0.040 119.864 119.914 -0.015 0.000 2.407 304 V HA -0.295 3.825 4.120 0.000 0.000 0.248 304 V C 2.304 178.366 176.094 -0.052 0.000 1.055 304 V CA 1.671 63.903 62.300 -0.113 0.000 1.049 304 V CB -0.856 30.923 31.823 -0.073 0.000 0.662 304 V HN 0.413 nan 8.190 nan 0.000 0.455 305 L N 1.288 122.475 121.223 -0.061 0.000 2.131 305 L HA -0.052 4.288 4.340 0.000 0.000 0.210 305 L C 2.208 179.044 176.870 -0.057 0.000 1.092 305 L CA 2.236 57.055 54.840 -0.035 0.000 0.759 305 L CB -1.101 40.966 42.059 0.013 0.000 0.903 305 L HN 0.327 nan 8.230 nan 0.000 0.435 306 G N -2.962 105.771 108.800 -0.111 0.000 2.985 306 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 306 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 306 G C 0.644 175.260 174.900 -0.474 0.000 1.165 306 G CA -0.012 44.935 45.100 -0.254 0.000 0.776 306 G HN 0.551 nan 8.290 nan 0.000 0.541 307 H N -0.093 118.848 119.070 -0.215 0.000 2.674 307 H HA 0.239 4.795 4.556 0.000 0.000 0.235 307 H C -0.458 174.890 175.328 0.033 0.000 1.330 307 H CA -0.552 55.424 56.048 -0.121 0.000 1.052 307 H CB 0.522 30.165 29.762 -0.199 0.000 1.954 307 H HN 0.137 nan 8.280 nan 0.000 0.566 308 L N 0.000 121.265 121.223 0.069 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.893 54.840 0.088 0.000 0.813 308 L CB 0.000 42.091 42.059 0.053 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502