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 1vf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE YQLMcYYTSW AKDRPIEGSF KPGNIDPcLc THLIYAFAGM QNNEITYTHE DATA SEQUENCE QDLRDYEALN GLKDKNTELK TLLAIGGWKF GPAPFSAMVS TPQNRQIFIQ DATA SEQUENCE SVIRFLRQYN FDGLNLDWQY PGSRGSPPKD KHLFSVLVKE MRKAFEEESV DATA SEQUENCE EKDIPRLLLT STGAGIIDVI KSGYKIPELS QSLDYIQVMT YDLHDPKDGY DATA SEQUENCE TGENSPLYKS PYDIGKSADL NVDSIISYWK DHGAASEKLI VGFPAYGHTF DATA SEQUENCE ILSDPSKTGI GAPTISTGPP GKYTDESGLL AYYEVcTFLN EGATEVWDAP DATA SEQUENCE QEVPYAYQGN EWVGYDNVRS FKLKAQWLKD NNLGGAVVWP LDMDDFSGSF DATA SEQUENCE cHQRHFPLTS TLKGDLNIHS ASc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.882 175.900 -0.030 0.000 1.272 1 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 1 Y CB 0.000 38.438 38.460 -0.038 0.000 1.050 2 Q N 2.231 122.104 119.800 0.121 0.000 2.257 2 Q HA 0.574 4.913 4.340 -0.003 0.000 0.262 2 Q C -1.138 174.852 176.000 -0.017 0.000 0.997 2 Q CA -0.781 55.033 55.803 0.017 0.000 0.873 2 Q CB 2.769 31.388 28.738 -0.199 0.000 1.312 2 Q HN 0.697 nan 8.270 nan 0.000 0.450 3 L N 3.173 124.394 121.223 -0.004 0.000 2.442 3 L HA 0.436 4.774 4.340 -0.003 0.000 0.261 3 L C -1.034 175.833 176.870 -0.006 0.000 1.000 3 L CA -0.159 54.656 54.840 -0.043 0.000 0.882 3 L CB 0.742 42.771 42.059 -0.050 0.000 1.207 3 L HN 0.571 nan 8.230 nan 0.000 0.443 4 M N 2.830 122.401 119.600 -0.048 0.000 2.342 4 M HA 0.434 4.912 4.480 -0.003 0.000 0.332 4 M C -0.777 175.528 176.300 0.008 0.000 1.166 4 M CA -0.411 54.865 55.300 -0.040 0.000 1.086 4 M CB 1.736 34.230 32.600 -0.177 0.000 1.541 4 M HN 0.474 nan 8.290 nan 0.000 0.462 5 c N 1.983 120.593 118.600 0.016 0.000 2.516 5 c HA 0.477 5.045 4.570 -0.003 0.000 0.338 5 c C -0.828 173.332 174.090 0.117 0.000 1.132 5 c CA -1.117 55.274 56.329 0.103 0.000 1.310 5 c CB 0.356 42.917 42.510 0.086 0.000 1.898 5 c HN 0.699 nan 8.230 nan 0.000 0.452 6 Y N 1.461 121.887 120.300 0.211 0.000 2.319 6 Y HA 0.396 4.944 4.550 -0.003 0.000 0.328 6 Y C 0.014 175.986 175.900 0.120 0.000 1.133 6 Y CA 0.186 58.407 58.100 0.202 0.000 1.265 6 Y CB 0.565 39.246 38.460 0.369 0.000 1.218 6 Y HN 0.722 nan 8.280 nan 0.000 0.508 7 Y N 3.488 123.865 120.300 0.129 0.000 2.328 7 Y HA 0.404 4.953 4.550 -0.001 0.000 0.336 7 Y C -0.271 175.434 175.900 -0.325 0.000 0.960 7 Y CA -1.041 57.034 58.100 -0.042 0.000 1.134 7 Y CB 1.052 39.508 38.460 -0.005 0.000 1.166 7 Y HN 0.649 nan 8.280 nan 0.000 0.464 8 T N 1.169 114.906 114.554 -1.362 0.000 2.837 8 T HA 0.229 4.577 4.350 -0.003 0.000 0.285 8 T C 1.087 174.891 174.700 -1.493 0.000 0.984 8 T CA -0.114 61.062 62.100 -1.539 0.000 1.049 8 T CB 1.464 69.015 68.868 -2.195 0.000 0.947 8 T HN 0.755 nan 8.240 nan 0.000 0.472 9 S N 1.706 116.894 115.700 -0.853 0.000 2.419 9 S HA -0.146 4.323 4.470 -0.003 0.000 0.233 9 S C 1.553 176.160 174.600 0.012 0.000 1.016 9 S CA 0.897 59.005 58.200 -0.153 0.000 0.974 9 S CB -1.001 62.352 63.200 0.255 0.000 0.786 9 S HN 1.011 nan 8.310 nan 0.000 0.492 10 W N 1.048 122.315 121.300 -0.055 0.000 3.180 10 W HA 0.672 5.330 4.660 -0.002 0.000 0.254 10 W C 1.931 178.431 176.519 -0.032 0.000 1.318 10 W CA -0.254 57.088 57.345 -0.005 0.000 1.608 10 W CB -0.337 29.136 29.460 0.023 0.000 1.124 10 W HN 0.258 nan 8.180 nan 0.000 0.694 11 A N 2.562 125.122 122.820 -0.435 0.000 2.019 11 A HA -0.204 4.115 4.320 -0.003 0.000 0.219 11 A C 2.131 179.710 177.584 -0.010 0.000 1.164 11 A CA 1.817 53.694 52.037 -0.266 0.000 0.644 11 A CB -0.672 18.058 19.000 -0.450 0.000 0.805 11 A HN 0.559 nan 8.150 nan 0.000 0.449 12 K N -0.953 119.474 120.400 0.044 0.000 2.432 12 K HA -0.030 4.289 4.320 -0.003 0.000 0.196 12 K C -0.006 176.653 176.600 0.098 0.000 1.038 12 K CA 1.215 57.555 56.287 0.090 0.000 0.986 12 K CB -0.034 32.527 32.500 0.101 0.000 0.782 12 K HN 0.180 nan 8.250 nan 0.000 0.485 13 D N 1.204 121.674 120.400 0.117 0.000 2.339 13 D HA 0.052 4.690 4.640 -0.003 0.000 0.217 13 D C 0.218 176.600 176.300 0.136 0.000 1.050 13 D CA 0.156 54.227 54.000 0.119 0.000 0.856 13 D CB 0.249 41.126 40.800 0.129 0.000 0.922 13 D HN 0.198 nan 8.370 nan 0.000 0.518 14 R N 1.019 121.616 120.500 0.161 0.000 2.726 14 R HA 0.267 4.605 4.340 -0.003 0.000 0.272 14 R C -2.276 174.154 176.300 0.217 0.000 1.097 14 R CA -1.383 54.839 56.100 0.204 0.000 1.198 14 R CB -0.301 30.154 30.300 0.257 0.000 1.114 14 R HN -0.144 nan 8.270 nan 0.000 0.550 15 P HA -0.090 nan 4.420 nan 0.000 0.263 15 P C 0.648 178.121 177.300 0.288 0.000 1.175 15 P CA 0.514 63.769 63.100 0.258 0.000 0.761 15 P CB 0.330 32.193 31.700 0.272 0.000 0.794 16 I N 1.711 122.401 120.570 0.200 0.000 2.147 16 I HA -0.365 3.803 4.170 -0.003 0.000 0.245 16 I C 2.095 178.318 176.117 0.178 0.000 1.059 16 I CA 1.651 63.050 61.300 0.165 0.000 1.320 16 I CB -0.491 37.580 38.000 0.119 0.000 1.021 16 I HN 0.500 nan 8.210 nan 0.000 0.415 17 E N 0.536 120.861 120.200 0.208 0.000 2.171 17 E HA -0.189 4.159 4.350 -0.003 0.000 0.197 17 E C 2.072 178.629 176.600 -0.071 0.000 0.997 17 E CA 1.609 58.067 56.400 0.097 0.000 0.810 17 E CB -0.300 29.506 29.700 0.177 0.000 0.738 17 E HN 0.644 nan 8.360 nan 0.000 0.467 18 G N 0.147 108.914 108.800 -0.055 0.000 3.159 18 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.232 18 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.232 18 G C 0.545 175.568 174.900 0.206 0.000 1.116 18 G CA -0.106 44.916 45.100 -0.130 0.000 0.767 18 G HN 0.080 nan 8.290 nan 0.000 0.547 19 S N 0.214 116.042 115.700 0.214 0.000 2.549 19 S HA 0.494 4.962 4.470 -0.003 0.000 0.283 19 S C -0.936 173.724 174.600 0.100 0.000 1.320 19 S CA -0.374 57.921 58.200 0.159 0.000 1.058 19 S CB 0.289 63.573 63.200 0.140 0.000 0.882 19 S HN 0.213 nan 8.310 nan 0.000 0.498 20 F N 4.576 124.398 119.950 -0.214 0.000 2.557 20 F HA 0.504 5.030 4.527 -0.002 0.000 0.316 20 F C -0.425 175.356 175.800 -0.032 0.000 1.141 20 F CA -1.043 56.720 58.000 -0.395 0.000 0.922 20 F CB 1.196 39.752 39.000 -0.741 0.000 1.194 20 F HN 0.367 nan 8.300 nan 0.000 0.443 21 K N 7.242 127.304 120.400 -0.564 0.000 2.164 21 K HA 0.337 4.655 4.320 -0.003 0.000 0.258 21 K C -2.002 174.006 176.600 -0.986 0.000 0.951 21 K CA -2.112 53.871 56.287 -0.508 0.000 0.844 21 K CB 1.962 34.290 32.500 -0.288 0.000 1.099 21 K HN 0.301 nan 8.250 nan 0.000 0.435 22 P HA -0.158 nan 4.420 nan 0.000 0.218 22 P C 1.125 178.081 177.300 -0.574 0.000 1.148 22 P CA 1.233 63.650 63.100 -1.138 0.000 0.822 22 P CB 0.228 31.322 31.700 -1.011 0.000 0.784 23 G N -0.306 108.252 108.800 -0.403 0.000 2.559 23 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.216 23 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.216 23 G C 1.198 175.991 174.900 -0.178 0.000 1.126 23 G CA 0.168 45.129 45.100 -0.232 0.000 0.778 23 G HN 0.389 nan 8.290 nan 0.000 0.543 24 N N -0.161 118.378 118.700 -0.268 0.000 2.276 24 N HA 0.253 4.991 4.740 -0.003 0.000 0.212 24 N C -0.232 175.372 175.510 0.157 0.000 1.127 24 N CA -0.375 52.634 53.050 -0.068 0.000 0.834 24 N CB 0.502 38.957 38.487 -0.054 0.000 1.014 24 N HN 0.250 nan 8.380 nan 0.000 0.491 25 I N 0.717 121.312 120.570 0.042 0.000 2.428 25 I HA 0.007 4.175 4.170 -0.003 0.000 0.289 25 I C 0.355 176.551 176.117 0.133 0.000 1.019 25 I CA -0.614 60.819 61.300 0.222 0.000 1.351 25 I CB 0.758 38.786 38.000 0.047 0.000 1.412 25 I HN 0.009 nan 8.210 nan 0.000 0.513 26 D N 9.479 129.951 120.400 0.120 0.000 2.412 26 D HA 0.024 4.662 4.640 -0.003 0.000 0.257 26 D C -1.321 174.973 176.300 -0.010 0.000 1.217 26 D CA -1.859 52.187 54.000 0.077 0.000 0.897 26 D CB 1.149 41.990 40.800 0.069 0.000 1.132 26 D HN 0.277 nan 8.370 nan 0.000 0.493 27 P HA -0.098 nan 4.420 nan 0.000 0.222 27 P C 0.827 178.112 177.300 -0.024 0.000 1.147 27 P CA 0.518 63.606 63.100 -0.019 0.000 0.790 27 P CB 0.208 31.898 31.700 -0.015 0.000 0.780 28 c N -1.342 117.250 118.600 -0.013 0.000 2.791 28 c HA 0.221 4.789 4.570 -0.003 0.000 0.270 28 c C 2.440 176.520 174.090 -0.016 0.000 1.257 28 c CA -0.338 55.987 56.329 -0.007 0.000 1.699 28 c CB -1.860 40.658 42.510 0.013 0.000 1.904 28 c HN 0.162 nan 8.230 nan 0.000 0.603 29 L N 0.819 122.013 121.223 -0.048 0.000 2.072 29 L HA 0.121 4.459 4.340 -0.003 0.000 0.205 29 L C 1.080 177.912 176.870 -0.064 0.000 1.079 29 L CA 2.007 56.802 54.840 -0.075 0.000 0.752 29 L CB -0.312 41.628 42.059 -0.199 0.000 0.906 29 L HN 0.343 nan 8.230 nan 0.000 0.436 30 c N -1.948 116.615 118.600 -0.063 0.000 2.630 30 c HA 0.524 5.093 4.570 -0.003 0.000 0.346 30 c C 1.877 175.949 174.090 -0.029 0.000 1.245 30 c CA 0.042 56.349 56.329 -0.036 0.000 1.804 30 c CB 1.372 43.868 42.510 -0.023 0.000 2.279 30 c HN 0.544 nan 8.230 nan 0.000 0.498 31 T N -2.388 112.168 114.554 0.003 0.000 3.040 31 T HA 0.152 4.500 4.350 -0.003 0.000 0.252 31 T C 0.073 174.652 174.700 -0.200 0.000 1.064 31 T CA 0.861 62.932 62.100 -0.049 0.000 1.110 31 T CB -0.186 68.714 68.868 0.053 0.000 0.921 31 T HN 0.790 nan 8.240 nan 0.000 0.480 32 H N -0.281 118.754 119.070 -0.058 0.000 2.865 32 H HA 0.682 5.237 4.556 -0.003 0.000 0.362 32 H C -1.236 174.070 175.328 -0.036 0.000 1.114 32 H CA -0.865 55.156 56.048 -0.045 0.000 1.208 32 H CB 1.565 31.280 29.762 -0.079 0.000 1.727 32 H HN 0.099 nan 8.280 nan 0.000 0.534 33 L N 3.823 125.113 121.223 0.112 0.000 2.322 33 L HA 0.544 4.882 4.340 -0.003 0.000 0.281 33 L C -0.551 176.397 176.870 0.129 0.000 1.014 33 L CA -0.614 54.288 54.840 0.103 0.000 0.815 33 L CB 1.523 43.642 42.059 0.102 0.000 1.247 33 L HN 0.481 nan 8.230 nan 0.000 0.421 34 I N 2.773 123.376 120.570 0.055 0.000 2.389 34 I HA 0.220 4.388 4.170 -0.003 0.000 0.288 34 I C -0.919 175.317 176.117 0.198 0.000 0.999 34 I CA -0.689 60.623 61.300 0.019 0.000 1.129 34 I CB 1.643 39.371 38.000 -0.453 0.000 1.288 34 I HN 0.453 nan 8.210 nan 0.000 0.444 35 Y N 6.101 126.518 120.300 0.196 0.000 2.436 35 Y HA 0.492 5.041 4.550 -0.003 0.000 0.343 35 Y C 0.430 176.429 175.900 0.165 0.000 1.008 35 Y CA -0.608 57.649 58.100 0.262 0.000 1.241 35 Y CB 0.937 39.610 38.460 0.355 0.000 1.153 35 Y HN 0.646 nan 8.280 nan 0.000 0.521 36 A N 7.776 130.407 122.820 -0.315 0.000 2.343 36 A HA 0.519 4.837 4.320 -0.003 0.000 0.305 36 A C -0.805 176.446 177.584 -0.555 0.000 1.308 36 A CA -0.344 51.337 52.037 -0.593 0.000 0.949 36 A CB -1.263 17.249 19.000 -0.813 0.000 1.148 36 A HN 0.928 nan 8.150 nan 0.000 0.545 37 F N -0.663 119.457 119.950 0.284 0.000 2.148 37 F HA -0.094 4.432 4.527 -0.002 0.000 0.506 37 F C 0.776 176.779 175.800 0.338 0.000 1.272 37 F CA 0.140 58.307 58.000 0.278 0.000 1.627 37 F CB -1.224 37.912 39.000 0.228 0.000 2.597 37 F HN 0.916 nan 8.300 nan 0.000 0.725 38 A N 2.930 126.000 122.820 0.416 0.000 2.264 38 A HA 0.903 5.221 4.320 -0.003 0.000 0.304 38 A C 0.542 178.142 177.584 0.027 0.000 1.100 38 A CA 0.141 52.315 52.037 0.230 0.000 0.839 38 A CB 0.956 19.985 19.000 0.050 0.000 1.121 38 A HN 1.297 nan 8.150 nan 0.000 0.496 39 G N -0.893 107.884 108.800 -0.038 0.000 2.795 39 G HA2 0.600 4.559 3.960 -0.003 0.000 0.267 39 G HA3 0.600 4.559 3.960 -0.003 0.000 0.267 39 G C -0.663 174.157 174.900 -0.133 0.000 1.362 39 G CA -0.619 44.419 45.100 -0.104 0.000 1.048 39 G HN 0.802 nan 8.290 nan 0.000 0.547 40 M N -0.467 119.113 119.600 -0.034 0.000 2.433 40 M HA 0.571 5.049 4.480 -0.003 0.000 0.290 40 M C -2.000 174.268 176.300 -0.053 0.000 1.173 40 M CA -0.702 54.574 55.300 -0.040 0.000 0.905 40 M CB 2.474 35.055 32.600 -0.031 0.000 1.692 40 M HN 0.531 nan 8.290 nan 0.000 0.462 41 Q N 2.871 122.630 119.800 -0.068 0.000 2.281 41 Q HA 0.400 4.738 4.340 -0.003 0.000 0.263 41 Q C -1.026 174.945 176.000 -0.049 0.000 0.989 41 Q CA -0.038 55.723 55.803 -0.070 0.000 0.852 41 Q CB 1.343 30.030 28.738 -0.085 0.000 1.337 41 Q HN 0.825 nan 8.270 nan 0.000 0.418 42 N N 3.437 122.106 118.700 -0.051 0.000 2.727 42 N HA -0.274 4.464 4.740 -0.003 0.000 0.249 42 N C -0.938 174.565 175.510 -0.013 0.000 1.048 42 N CA 1.329 54.359 53.050 -0.033 0.000 0.714 42 N CB -1.225 37.251 38.487 -0.018 0.000 0.959 42 N HN 0.977 nan 8.380 nan 0.000 0.544 43 N N -1.526 117.158 118.700 -0.027 0.000 2.800 43 N HA -0.219 4.519 4.740 -0.003 0.000 0.250 43 N C -0.951 174.660 175.510 0.168 0.000 1.078 43 N CA 1.515 54.574 53.050 0.014 0.000 0.804 43 N CB -0.466 38.029 38.487 0.012 0.000 1.135 43 N HN 0.628 nan 8.380 nan 0.000 0.565 44 E N 0.307 120.575 120.200 0.114 0.000 2.227 44 E HA 0.455 4.803 4.350 -0.003 0.000 0.268 44 E C -0.278 176.345 176.600 0.039 0.000 0.907 44 E CA -0.912 55.550 56.400 0.104 0.000 0.786 44 E CB 2.329 32.039 29.700 0.017 0.000 1.191 44 E HN 0.165 nan 8.360 nan 0.000 0.411 45 I N 1.583 122.107 120.570 -0.076 0.000 2.696 45 I HA 0.127 4.295 4.170 -0.003 0.000 0.284 45 I C 0.023 175.814 176.117 -0.543 0.000 1.129 45 I CA 0.925 62.073 61.300 -0.254 0.000 1.410 45 I CB 0.827 38.581 38.000 -0.409 0.000 1.399 45 I HN 0.526 nan 8.210 nan 0.000 0.579 46 T N 4.289 118.483 114.554 -0.600 0.000 2.661 46 T HA 0.361 4.709 4.350 -0.003 0.000 0.305 46 T C -1.326 173.186 174.700 -0.313 0.000 1.441 46 T CA -0.522 61.218 62.100 -0.600 0.000 0.999 46 T CB 0.456 69.079 68.868 -0.409 0.000 1.650 46 T HN 0.421 nan 8.240 nan 0.000 0.489 47 Y N 0.061 120.453 120.300 0.153 0.000 2.326 47 Y HA 0.563 5.112 4.550 -0.002 0.000 0.324 47 Y C 1.746 177.708 175.900 0.103 0.000 1.291 47 Y CA 0.012 58.251 58.100 0.233 0.000 1.348 47 Y CB -0.195 38.389 38.460 0.207 0.000 1.294 47 Y HN 0.672 nan 8.280 nan 0.000 0.525 48 T N -2.966 111.804 114.554 0.360 0.000 3.009 48 T HA 0.128 4.477 4.350 -0.003 0.000 0.258 48 T C 0.063 174.707 174.700 -0.094 0.000 1.063 48 T CA 0.837 62.988 62.100 0.086 0.000 1.139 48 T CB -0.322 68.590 68.868 0.073 0.000 0.890 48 T HN 0.701 nan 8.240 nan 0.000 0.471 49 H N 0.018 119.320 119.070 0.387 0.000 2.806 49 H HA 0.415 4.969 4.556 -0.003 0.000 0.367 49 H C 0.420 175.678 175.328 -0.115 0.000 1.136 49 H CA -0.728 55.440 56.048 0.199 0.000 1.178 49 H CB 2.248 32.095 29.762 0.142 0.000 1.718 49 H HN 0.169 nan 8.280 nan 0.000 0.540 50 E N 1.455 121.519 120.200 -0.226 0.000 2.209 50 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 50 E C 1.637 177.978 176.600 -0.432 0.000 0.993 50 E CA 1.208 57.172 56.400 -0.727 0.000 0.819 50 E CB 0.344 29.802 29.700 -0.405 0.000 0.745 50 E HN 0.612 nan 8.360 nan 0.000 0.477 51 Q N 0.003 119.691 119.800 -0.187 0.000 2.436 51 Q HA -0.151 4.188 4.340 -0.003 0.000 0.209 51 Q C 0.736 176.624 176.000 -0.186 0.000 0.965 51 Q CA 1.126 56.841 55.803 -0.145 0.000 0.910 51 Q CB 0.131 28.836 28.738 -0.055 0.000 0.980 51 Q HN 0.174 nan 8.270 nan 0.000 0.491 52 D N 1.294 121.560 120.400 -0.223 0.000 2.218 52 D HA -0.113 4.525 4.640 -0.003 0.000 0.204 52 D C 1.652 177.406 176.300 -0.910 0.000 0.976 52 D CA 0.745 54.537 54.000 -0.347 0.000 0.853 52 D CB 0.012 40.683 40.800 -0.214 0.000 0.939 52 D HN 0.247 nan 8.370 nan 0.000 0.481 53 L N 0.695 121.415 121.223 -0.838 0.000 2.079 53 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 53 L C 2.326 178.935 176.870 -0.434 0.000 1.081 53 L CA 1.297 55.652 54.840 -0.808 0.000 0.752 53 L CB -0.495 41.275 42.059 -0.481 0.000 0.896 53 L HN -0.065 nan 8.230 nan 0.000 0.433 54 R N -0.323 120.000 120.500 -0.296 0.000 2.090 54 R HA -0.089 4.250 4.340 -0.003 0.000 0.228 54 R C 1.854 178.065 176.300 -0.149 0.000 1.110 54 R CA 0.991 56.991 56.100 -0.166 0.000 0.973 54 R CB -0.866 29.362 30.300 -0.119 0.000 0.869 54 R HN 0.350 nan 8.270 nan 0.000 0.440 55 D N 0.054 120.350 120.400 -0.172 0.000 2.117 55 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 55 D C 1.856 178.119 176.300 -0.061 0.000 0.987 55 D CA 1.084 55.040 54.000 -0.074 0.000 0.829 55 D CB -0.231 40.632 40.800 0.103 0.000 0.961 55 D HN 0.156 nan 8.370 nan 0.000 0.460 56 Y N 0.929 121.061 120.300 -0.280 0.000 2.128 56 Y HA -0.130 4.418 4.550 -0.003 0.000 0.284 56 Y C 2.487 178.220 175.900 -0.278 0.000 1.154 56 Y CA 0.843 58.753 58.100 -0.316 0.000 1.149 56 Y CB -1.117 37.164 38.460 -0.299 0.000 0.976 56 Y HN 0.045 nan 8.280 nan 0.000 0.505 57 E N 0.222 120.406 120.200 -0.027 0.000 2.058 57 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 57 E C 2.344 178.889 176.600 -0.092 0.000 0.997 57 E CA 1.545 57.909 56.400 -0.059 0.000 0.801 57 E CB -0.387 29.286 29.700 -0.046 0.000 0.746 57 E HN 0.304 nan 8.360 nan 0.000 0.450 58 A N 0.228 122.989 122.820 -0.099 0.000 1.873 58 A HA -0.112 4.207 4.320 -0.003 0.000 0.215 58 A C 2.226 179.730 177.584 -0.133 0.000 1.186 58 A CA 1.430 53.397 52.037 -0.116 0.000 0.616 58 A CB -0.835 18.083 19.000 -0.137 0.000 0.823 58 A HN 0.375 nan 8.150 nan 0.000 0.442 59 L N 0.446 121.589 121.223 -0.134 0.000 1.994 59 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 59 L C 1.795 178.581 176.870 -0.139 0.000 1.071 59 L CA 2.234 57.000 54.840 -0.124 0.000 0.745 59 L CB -0.588 41.452 42.059 -0.032 0.000 0.892 59 L HN 0.349 nan 8.230 nan 0.000 0.431 60 N N -0.105 118.473 118.700 -0.204 0.000 2.459 60 N HA -0.068 4.671 4.740 -0.003 0.000 0.181 60 N C 1.717 177.138 175.510 -0.149 0.000 1.046 60 N CA 1.090 54.004 53.050 -0.227 0.000 0.904 60 N CB -0.528 37.741 38.487 -0.364 0.000 0.964 60 N HN 0.545 nan 8.380 nan 0.000 0.444 61 G N 0.917 109.644 108.800 -0.123 0.000 2.471 61 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.219 61 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.219 61 G C 1.551 176.404 174.900 -0.079 0.000 1.125 61 G CA 0.092 45.137 45.100 -0.092 0.000 0.775 61 G HN 0.249 nan 8.290 nan 0.000 0.548 62 L N -0.191 120.982 121.223 -0.084 0.000 2.265 62 L HA -0.027 4.311 4.340 -0.003 0.000 0.215 62 L C 2.656 179.490 176.870 -0.060 0.000 1.117 62 L CA 0.838 55.639 54.840 -0.066 0.000 0.782 62 L CB -0.176 41.843 42.059 -0.067 0.000 0.914 62 L HN 0.189 nan 8.230 nan 0.000 0.441 63 K N -0.234 120.123 120.400 -0.072 0.000 2.442 63 K HA -0.118 4.200 4.320 -0.003 0.000 0.198 63 K C 1.100 177.667 176.600 -0.055 0.000 1.042 63 K CA 0.670 56.917 56.287 -0.067 0.000 0.958 63 K CB -0.037 32.415 32.500 -0.080 0.000 0.766 63 K HN 0.316 nan 8.250 nan 0.000 0.474 64 D N 0.633 121.002 120.400 -0.052 0.000 2.277 64 D HA -0.063 4.575 4.640 -0.003 0.000 0.208 64 D C 1.548 177.828 176.300 -0.033 0.000 0.962 64 D CA 0.834 54.809 54.000 -0.042 0.000 0.865 64 D CB 0.315 41.090 40.800 -0.042 0.000 0.939 64 D HN 0.016 nan 8.370 nan 0.000 0.510 65 K N 0.292 120.672 120.400 -0.033 0.000 2.284 65 K HA 0.037 4.355 4.320 -0.003 0.000 0.198 65 K C 0.594 177.182 176.600 -0.021 0.000 1.048 65 K CA 0.201 56.474 56.287 -0.023 0.000 0.987 65 K CB 0.359 32.848 32.500 -0.019 0.000 0.800 65 K HN -0.009 nan 8.250 nan 0.000 0.486 66 N N 0.594 119.276 118.700 -0.029 0.000 2.609 66 N HA 0.091 4.829 4.740 -0.003 0.000 0.268 66 N C -0.167 175.320 175.510 -0.039 0.000 1.106 66 N CA 0.052 53.085 53.050 -0.029 0.000 0.823 66 N CB 1.052 39.520 38.487 -0.031 0.000 1.263 66 N HN -0.248 nan 8.380 nan 0.000 0.533 67 T N 1.331 115.866 114.554 -0.033 0.000 2.977 67 T HA -0.068 4.280 4.350 -0.003 0.000 0.271 67 T C 0.772 175.446 174.700 -0.042 0.000 1.105 67 T CA 1.299 63.377 62.100 -0.036 0.000 1.116 67 T CB 0.231 69.083 68.868 -0.027 0.000 0.878 67 T HN 0.468 nan 8.240 nan 0.000 0.509 68 E N 0.128 120.302 120.200 -0.044 0.000 2.447 68 E HA 0.225 4.574 4.350 -0.003 0.000 0.195 68 E C 0.333 176.876 176.600 -0.096 0.000 1.028 68 E CA -0.210 56.156 56.400 -0.056 0.000 0.876 68 E CB -0.066 29.610 29.700 -0.040 0.000 0.885 68 E HN 0.291 nan 8.360 nan 0.000 0.500 69 L N 1.730 122.896 121.223 -0.095 0.000 2.490 69 L HA 0.068 4.406 4.340 -0.003 0.000 0.274 69 L C -0.355 176.428 176.870 -0.146 0.000 1.201 69 L CA 0.469 55.233 54.840 -0.127 0.000 0.869 69 L CB 0.397 42.405 42.059 -0.086 0.000 1.123 69 L HN -0.220 nan 8.230 nan 0.000 0.484 70 K N 2.868 123.134 120.400 -0.223 0.000 2.259 70 K HA 0.604 4.922 4.320 -0.003 0.000 0.249 70 K C -0.593 175.991 176.600 -0.027 0.000 0.942 70 K CA -0.520 55.677 56.287 -0.150 0.000 0.816 70 K CB 1.855 34.212 32.500 -0.238 0.000 1.155 70 K HN 0.748 nan 8.250 nan 0.000 0.428 71 T N -0.745 113.850 114.554 0.069 0.000 2.887 71 T HA 0.756 5.105 4.350 -0.003 0.000 0.288 71 T C -0.107 174.798 174.700 0.342 0.000 1.021 71 T CA -0.891 61.322 62.100 0.189 0.000 1.000 71 T CB 0.940 69.881 68.868 0.122 0.000 1.034 71 T HN 0.332 nan 8.240 nan 0.000 0.467 72 L N 2.113 123.544 121.223 0.346 0.000 2.370 72 L HA 0.665 5.003 4.340 -0.003 0.000 0.266 72 L C -1.138 175.777 176.870 0.075 0.000 1.002 72 L CA -1.402 53.576 54.840 0.230 0.000 0.818 72 L CB 2.172 44.320 42.059 0.149 0.000 1.325 72 L HN 0.541 nan 8.230 nan 0.000 0.418 73 L N 2.342 123.417 121.223 -0.246 0.000 2.287 73 L HA 0.772 5.110 4.340 -0.003 0.000 0.287 73 L C -0.094 176.772 176.870 -0.007 0.000 1.022 73 L CA -0.113 54.476 54.840 -0.418 0.000 0.814 73 L CB 1.295 42.764 42.059 -0.984 0.000 1.217 73 L HN 0.681 nan 8.230 nan 0.000 0.420 74 A N 6.130 129.060 122.820 0.182 0.000 2.310 74 A HA 0.686 5.005 4.320 -0.003 0.000 0.299 74 A C -0.681 177.157 177.584 0.423 0.000 1.147 74 A CA -0.497 51.752 52.037 0.354 0.000 0.818 74 A CB 0.592 19.902 19.000 0.517 0.000 1.096 74 A HN 0.831 nan 8.150 nan 0.000 0.495 75 I N 1.492 122.271 120.570 0.349 0.000 2.533 75 I HA 0.648 4.816 4.170 -0.003 0.000 0.290 75 I C 0.418 176.559 176.117 0.040 0.000 1.056 75 I CA 0.900 62.287 61.300 0.146 0.000 1.057 75 I CB 1.681 39.768 38.000 0.145 0.000 1.240 75 I HN 1.309 nan 8.210 nan 0.000 0.423 76 G N 4.336 112.809 108.800 -0.544 0.000 2.456 76 G HA2 0.379 4.337 3.960 -0.003 0.000 0.204 76 G HA3 0.379 4.337 3.960 -0.003 0.000 0.204 76 G C 0.091 174.464 174.900 -0.877 0.000 1.193 76 G CA -0.157 44.671 45.100 -0.453 0.000 1.220 76 G HN 2.005 nan 8.290 nan 0.000 0.565 77 G N -2.155 106.380 108.800 -0.442 0.000 2.612 77 G HA2 0.159 4.117 3.960 -0.003 0.000 0.686 77 G HA3 0.159 4.117 3.960 -0.003 0.000 0.686 77 G C 0.693 175.576 174.900 -0.027 0.000 1.274 77 G CA 0.458 45.339 45.100 -0.366 0.000 0.849 77 G HN 2.021 nan 8.290 nan 0.000 0.595 78 W N 0.873 122.146 121.300 -0.046 0.000 2.333 78 W HA -0.113 4.545 4.660 -0.003 0.000 0.316 78 W C 2.109 178.626 176.519 -0.003 0.000 1.215 78 W CA 2.267 59.601 57.345 -0.019 0.000 1.278 78 W CB -0.124 29.372 29.460 0.061 0.000 1.154 78 W HN 0.705 nan 8.180 nan 0.000 0.486 79 K N -0.519 119.922 120.400 0.069 0.000 2.097 79 K HA -0.220 4.098 4.320 -0.003 0.000 0.206 79 K C 2.002 178.539 176.600 -0.104 0.000 1.049 79 K CA 1.650 57.901 56.287 -0.060 0.000 0.933 79 K CB -0.893 31.626 32.500 0.032 0.000 0.717 79 K HN 0.068 nan 8.250 nan 0.000 0.442 80 F N 1.237 121.046 119.950 -0.235 0.000 2.126 80 F HA -0.134 4.391 4.527 -0.003 0.000 0.299 80 F C 1.249 176.904 175.800 -0.242 0.000 1.096 80 F CA 1.826 59.681 58.000 -0.241 0.000 1.255 80 F CB -0.308 38.527 39.000 -0.275 0.000 0.997 80 F HN 0.233 nan 8.300 nan 0.000 0.479 81 G N -0.527 108.201 108.800 -0.121 0.000 2.760 81 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.246 81 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.246 81 G C -2.138 172.724 174.900 -0.063 0.000 1.359 81 G CA -0.318 44.648 45.100 -0.224 0.000 0.861 81 G HN 0.207 nan 8.290 nan 0.000 0.541 82 P HA 0.147 nan 4.420 nan 0.000 0.234 82 P C 1.913 179.152 177.300 -0.102 0.000 1.175 82 P CA 1.909 65.083 63.100 0.123 0.000 0.801 82 P CB 0.035 31.934 31.700 0.332 0.000 0.891 83 A N 1.650 124.348 122.820 -0.204 0.000 1.892 83 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 83 A C 0.007 177.383 177.584 -0.348 0.000 1.188 83 A CA 2.031 53.922 52.037 -0.243 0.000 0.631 83 A CB -2.241 16.612 19.000 -0.246 0.000 0.822 83 A HN 0.214 nan 8.150 nan 0.000 0.447 84 P HA -0.080 nan 4.420 nan 0.000 0.217 84 P C 0.971 177.908 177.300 -0.605 0.000 1.150 84 P CA 0.879 63.632 63.100 -0.578 0.000 0.832 84 P CB -0.140 31.081 31.700 -0.799 0.000 0.787 85 F N -0.282 119.257 119.950 -0.685 0.000 2.146 85 F HA -0.111 4.415 4.527 -0.003 0.000 0.298 85 F C 2.480 177.754 175.800 -0.876 0.000 1.096 85 F CA 1.361 58.709 58.000 -1.086 0.000 1.275 85 F CB -1.324 36.304 39.000 -2.286 0.000 1.008 85 F HN -0.157 nan 8.300 nan 0.000 0.480 86 S N 0.095 115.559 115.700 -0.393 0.000 2.370 86 S HA -0.242 4.226 4.470 -0.003 0.000 0.226 86 S C 2.354 176.903 174.600 -0.085 0.000 1.033 86 S CA 1.231 59.394 58.200 -0.063 0.000 1.011 86 S CB -0.783 62.442 63.200 0.041 0.000 0.852 86 S HN 0.377 nan 8.310 nan 0.000 0.457 87 A N 1.577 124.303 122.820 -0.156 0.000 1.898 87 A HA -0.008 4.311 4.320 -0.003 0.000 0.216 87 A C 2.088 179.596 177.584 -0.127 0.000 1.181 87 A CA 1.483 53.444 52.037 -0.126 0.000 0.620 87 A CB -0.572 18.337 19.000 -0.151 0.000 0.819 87 A HN 0.464 nan 8.150 nan 0.000 0.442 88 M N 0.874 120.351 119.600 -0.205 0.000 2.159 88 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 88 M C 1.897 178.139 176.300 -0.097 0.000 1.063 88 M CA 2.370 57.554 55.300 -0.192 0.000 1.110 88 M CB -0.566 31.805 32.600 -0.382 0.000 1.374 88 M HN 0.459 nan 8.290 nan 0.000 0.411 89 V N -1.219 118.659 119.914 -0.061 0.000 3.541 89 V HA 0.018 4.136 4.120 -0.003 0.000 0.267 89 V C 2.131 178.260 176.094 0.059 0.000 1.213 89 V CA 1.180 63.508 62.300 0.046 0.000 1.149 89 V CB -1.506 30.422 31.823 0.176 0.000 0.822 89 V HN 0.582 nan 8.190 nan 0.000 0.462 90 S N 1.434 117.153 115.700 0.032 0.000 2.442 90 S HA -0.055 4.413 4.470 -0.003 0.000 0.236 90 S C 1.099 175.721 174.600 0.037 0.000 1.007 90 S CA 1.022 59.245 58.200 0.039 0.000 0.965 90 S CB -0.900 62.311 63.200 0.017 0.000 0.773 90 S HN 1.079 nan 8.310 nan 0.000 0.504 91 T N -3.484 111.088 114.554 0.029 0.000 2.900 91 T HA 0.583 4.931 4.350 -0.003 0.000 0.303 91 T C -2.873 171.848 174.700 0.034 0.000 1.142 91 T CA -1.762 60.356 62.100 0.030 0.000 1.007 91 T CB 1.765 70.645 68.868 0.020 0.000 1.156 91 T HN -0.231 nan 8.240 nan 0.000 0.490 92 P HA -0.121 nan 4.420 nan 0.000 0.216 92 P C 1.671 178.994 177.300 0.039 0.000 1.150 92 P CA 1.021 64.143 63.100 0.037 0.000 0.837 92 P CB 0.157 31.877 31.700 0.032 0.000 0.786 93 Q N -0.053 119.767 119.800 0.033 0.000 2.061 93 Q HA -0.218 4.120 4.340 -0.003 0.000 0.204 93 Q C 1.899 177.924 176.000 0.041 0.000 0.984 93 Q CA 1.853 57.676 55.803 0.033 0.000 0.846 93 Q CB -0.536 28.216 28.738 0.024 0.000 0.902 93 Q HN 0.327 nan 8.270 nan 0.000 0.421 94 N N -0.525 118.196 118.700 0.035 0.000 2.166 94 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 94 N C 1.882 177.439 175.510 0.079 0.000 1.019 94 N CA 0.842 53.915 53.050 0.038 0.000 0.856 94 N CB -0.021 38.469 38.487 0.004 0.000 0.993 94 N HN 0.209 nan 8.380 nan 0.000 0.426 95 R N 0.826 121.373 120.500 0.079 0.000 2.092 95 R HA -0.087 4.252 4.340 -0.003 0.000 0.231 95 R C 2.266 178.655 176.300 0.149 0.000 1.119 95 R CA 0.795 56.970 56.100 0.126 0.000 0.970 95 R CB -0.216 30.138 30.300 0.090 0.000 0.864 95 R HN 0.306 nan 8.270 nan 0.000 0.440 96 Q N 1.279 121.136 119.800 0.096 0.000 2.079 96 Q HA -0.115 4.224 4.340 -0.003 0.000 0.200 96 Q C 2.055 178.106 176.000 0.086 0.000 0.974 96 Q CA 1.391 57.241 55.803 0.078 0.000 0.840 96 Q CB -0.019 28.752 28.738 0.054 0.000 0.898 96 Q HN 0.379 nan 8.270 nan 0.000 0.430 97 I N 0.198 120.824 120.570 0.094 0.000 2.179 97 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 97 I C 2.248 178.438 176.117 0.121 0.000 1.088 97 I CA 1.167 62.520 61.300 0.089 0.000 1.357 97 I CB -0.403 37.644 38.000 0.079 0.000 1.051 97 I HN 0.144 nan 8.210 nan 0.000 0.409 98 F N 1.659 121.616 119.950 0.010 0.000 2.075 98 F HA -0.203 4.322 4.527 -0.003 0.000 0.297 98 F C 2.304 178.130 175.800 0.044 0.000 1.113 98 F CA 1.620 59.627 58.000 0.011 0.000 1.218 98 F CB -0.345 38.659 39.000 0.008 0.000 0.984 98 F HN -0.107 nan 8.300 nan 0.000 0.472 99 I N 0.050 120.638 120.570 0.029 0.000 2.163 99 I HA -0.331 3.837 4.170 -0.003 0.000 0.243 99 I C 2.382 178.482 176.117 -0.028 0.000 1.085 99 I CA 1.161 62.433 61.300 -0.046 0.000 1.347 99 I CB -0.591 37.432 38.000 0.038 0.000 1.044 99 I HN 0.208 nan 8.210 nan 0.000 0.408 100 Q N 0.377 120.182 119.800 0.009 0.000 2.119 100 Q HA -0.150 4.188 4.340 -0.003 0.000 0.201 100 Q C 2.492 178.497 176.000 0.008 0.000 0.972 100 Q CA 1.947 57.767 55.803 0.028 0.000 0.847 100 Q CB -0.558 28.202 28.738 0.037 0.000 0.903 100 Q HN 0.639 nan 8.270 nan 0.000 0.433 101 S N -0.434 115.243 115.700 -0.039 0.000 2.402 101 S HA -0.078 4.391 4.470 -0.003 0.000 0.229 101 S C 2.113 176.686 174.600 -0.045 0.000 1.021 101 S CA 1.119 59.299 58.200 -0.033 0.000 0.974 101 S CB -0.507 62.653 63.200 -0.067 0.000 0.800 101 S HN 0.105 nan 8.310 nan 0.000 0.484 102 V N 2.173 121.978 119.914 -0.182 0.000 2.307 102 V HA -0.103 4.015 4.120 -0.003 0.000 0.245 102 V C 2.499 178.635 176.094 0.070 0.000 1.045 102 V CA 1.879 64.112 62.300 -0.112 0.000 1.024 102 V CB -0.707 30.988 31.823 -0.213 0.000 0.651 102 V HN 0.502 nan 8.190 nan 0.000 0.449 103 I N -0.267 120.357 120.570 0.090 0.000 2.163 103 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 103 I C 2.754 178.901 176.117 0.049 0.000 1.085 103 I CA 1.958 63.293 61.300 0.058 0.000 1.347 103 I CB -0.465 37.584 38.000 0.083 0.000 1.044 103 I HN 0.243 nan 8.210 nan 0.000 0.408 104 R N 0.581 121.125 120.500 0.073 0.000 2.073 104 R HA -0.226 4.112 4.340 -0.003 0.000 0.234 104 R C 2.439 178.805 176.300 0.110 0.000 1.134 104 R CA 1.800 57.943 56.100 0.070 0.000 0.952 104 R CB -0.389 29.960 30.300 0.081 0.000 0.850 104 R HN 0.200 nan 8.270 nan 0.000 0.433 105 F N 1.128 121.098 119.950 0.035 0.000 2.113 105 F HA -0.119 4.407 4.527 -0.002 0.000 0.297 105 F C 1.969 177.874 175.800 0.175 0.000 1.103 105 F CA 1.459 59.540 58.000 0.135 0.000 1.248 105 F CB -0.138 38.940 39.000 0.131 0.000 0.999 105 F HN -0.020 nan 8.300 nan 0.000 0.475 106 L N -0.302 121.094 121.223 0.289 0.000 2.046 106 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 106 L C 2.634 179.566 176.870 0.105 0.000 1.077 106 L CA 1.130 56.107 54.840 0.229 0.000 0.747 106 L CB -0.687 41.439 42.059 0.113 0.000 0.896 106 L HN 0.059 nan 8.230 nan 0.000 0.432 107 R N -0.051 120.455 120.500 0.009 0.000 2.092 107 R HA -0.172 4.166 4.340 -0.003 0.000 0.231 107 R C 2.186 178.412 176.300 -0.123 0.000 1.119 107 R CA 1.210 57.278 56.100 -0.053 0.000 0.970 107 R CB -0.464 29.801 30.300 -0.059 0.000 0.864 107 R HN 0.322 nan 8.270 nan 0.000 0.440 108 Q N 0.414 120.089 119.800 -0.209 0.000 2.096 108 Q HA -0.159 4.180 4.340 -0.003 0.000 0.204 108 Q C 0.762 176.418 176.000 -0.574 0.000 0.982 108 Q CA 1.720 57.256 55.803 -0.444 0.000 0.850 108 Q CB -0.165 28.172 28.738 -0.668 0.000 0.901 108 Q HN 0.373 nan 8.270 nan 0.000 0.422 109 Y N 0.370 120.579 120.300 -0.151 0.000 2.493 109 Y HA 0.304 4.851 4.550 -0.004 0.000 0.275 109 Y C 0.144 175.879 175.900 -0.275 0.000 1.183 109 Y CA 0.209 58.207 58.100 -0.169 0.000 1.258 109 Y CB -0.373 38.000 38.460 -0.146 0.000 1.108 109 Y HN 0.287 nan 8.280 nan 0.000 0.521 110 N N 0.010 118.642 118.700 -0.114 0.000 2.780 110 N HA -0.233 4.505 4.740 -0.003 0.000 0.248 110 N C -0.946 174.416 175.510 -0.247 0.000 1.102 110 N CA -0.225 52.724 53.050 -0.168 0.000 0.697 110 N CB -1.138 37.235 38.487 -0.189 0.000 1.028 110 N HN 0.186 nan 8.380 nan 0.000 0.554 111 F N 0.159 120.077 119.950 -0.053 0.000 2.397 111 F HA 0.271 4.798 4.527 -0.001 0.000 0.331 111 F C 1.657 177.431 175.800 -0.044 0.000 1.090 111 F CA -0.468 57.505 58.000 -0.044 0.000 1.065 111 F CB 0.892 39.869 39.000 -0.038 0.000 1.184 111 F HN -0.006 nan 8.300 nan 0.000 0.499 112 D N 1.367 121.877 120.400 0.184 0.000 2.339 112 D HA 0.233 4.872 4.640 -0.003 0.000 0.217 112 D C 0.712 177.061 176.300 0.081 0.000 1.050 112 D CA 0.481 54.534 54.000 0.087 0.000 0.856 112 D CB 0.672 41.514 40.800 0.070 0.000 0.922 112 D HN 0.681 nan 8.370 nan 0.000 0.518 113 G N 0.351 109.228 108.800 0.127 0.000 2.320 113 G HA2 0.368 4.326 3.960 -0.003 0.000 0.296 113 G HA3 0.368 4.326 3.960 -0.003 0.000 0.296 113 G C -2.290 172.689 174.900 0.132 0.000 1.306 113 G CA -0.807 44.354 45.100 0.101 0.000 0.836 113 G HN 0.055 nan 8.290 nan 0.000 0.517 114 L N 0.510 121.862 121.223 0.215 0.000 2.346 114 L HA 0.744 5.082 4.340 -0.003 0.000 0.274 114 L C -0.217 176.791 176.870 0.230 0.000 1.007 114 L CA -0.826 54.142 54.840 0.213 0.000 0.818 114 L CB 2.056 44.302 42.059 0.312 0.000 1.284 114 L HN 0.656 nan 8.230 nan 0.000 0.424 115 N N 5.126 123.954 118.700 0.212 0.000 2.569 115 N HA 0.321 5.059 4.740 -0.003 0.000 0.254 115 N C -1.428 174.258 175.510 0.293 0.000 1.004 115 N CA -0.536 52.658 53.050 0.239 0.000 0.904 115 N CB 0.818 39.434 38.487 0.216 0.000 1.165 115 N HN 0.628 nan 8.380 nan 0.000 0.513 116 L N 2.451 123.860 121.223 0.310 0.000 2.367 116 L HA 0.153 4.491 4.340 -0.003 0.000 0.275 116 L C 0.323 177.352 176.870 0.265 0.000 1.129 116 L CA 0.065 55.105 54.840 0.333 0.000 0.839 116 L CB 0.594 42.900 42.059 0.411 0.000 1.133 116 L HN 0.545 nan 8.230 nan 0.000 0.453 117 D N 2.684 123.199 120.400 0.191 0.000 2.879 117 D HA 0.046 4.684 4.640 -0.003 0.000 0.351 117 D C -0.898 175.383 176.300 -0.030 0.000 1.239 117 D CA -0.470 53.604 54.000 0.124 0.000 0.771 117 D CB 0.280 41.213 40.800 0.222 0.000 1.176 117 D HN 0.280 nan 8.370 nan 0.000 0.496 118 W N 2.322 123.274 121.300 -0.579 0.000 2.529 118 W HA 0.262 4.920 4.660 -0.003 0.000 0.319 118 W C -0.357 175.845 176.519 -0.528 0.000 1.362 118 W CA -0.373 56.415 57.345 -0.928 0.000 1.348 118 W CB 0.163 28.727 29.460 -1.493 0.000 1.403 118 W HN 0.199 nan 8.180 nan 0.000 0.519 119 Q N 7.168 126.940 119.800 -0.047 0.000 2.810 119 Q HA 0.122 4.460 4.340 -0.003 0.000 0.236 119 Q C -1.261 174.462 176.000 -0.461 0.000 1.278 119 Q CA -0.493 54.944 55.803 -0.610 0.000 1.065 119 Q CB -0.033 28.391 28.738 -0.524 0.000 1.364 119 Q HN 0.364 nan 8.270 nan 0.000 0.570 120 Y N -1.914 118.371 120.300 -0.025 0.000 2.611 120 Y HA -0.187 4.362 4.550 -0.003 0.000 0.032 120 Y C -2.596 172.834 175.900 -0.784 0.000 1.807 120 Y CA -1.141 56.723 58.100 -0.394 0.000 1.343 120 Y CB -1.403 36.969 38.460 -0.148 0.000 1.994 120 Y HN 0.484 nan 8.280 nan 0.000 0.270 121 P HA 0.421 nan 4.420 nan 0.000 0.276 121 P C 1.021 177.955 177.300 -0.609 0.000 1.230 121 P CA 1.449 63.660 63.100 -1.482 0.000 0.776 121 P CB 1.320 31.866 31.700 -1.923 0.000 0.888 122 G N 1.546 110.164 108.800 -0.305 0.000 2.199 122 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.254 122 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.254 122 G C 0.229 175.076 174.900 -0.089 0.000 0.982 122 G CA 0.462 45.461 45.100 -0.168 0.000 0.632 122 G HN 0.872 nan 8.290 nan 0.000 0.529 123 S N -2.163 113.511 115.700 -0.045 0.000 2.705 123 S HA 0.742 5.210 4.470 -0.003 0.000 0.280 123 S C 0.429 175.070 174.600 0.068 0.000 1.174 123 S CA 0.262 58.471 58.200 0.014 0.000 0.823 123 S CB 1.327 64.530 63.200 0.005 0.000 1.162 123 S HN 1.127 nan 8.310 nan 0.000 0.487 124 R N -0.025 120.515 120.500 0.067 0.000 3.758 124 R HA -0.194 4.145 4.340 -0.003 0.000 0.299 124 R C 1.153 177.457 176.300 0.005 0.000 1.182 124 R CA 0.917 57.038 56.100 0.034 0.000 0.809 124 R CB -2.239 28.070 30.300 0.014 0.000 1.249 124 R HN 1.928 nan 8.270 nan 0.000 0.497 125 G N -1.051 107.759 108.800 0.015 0.000 2.307 125 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.210 125 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.210 125 G C 0.034 174.953 174.900 0.032 0.000 1.005 125 G CA 0.097 45.202 45.100 0.008 0.000 0.634 125 G HN 0.562 nan 8.290 nan 0.000 0.496 126 S N 3.884 119.626 115.700 0.071 0.000 2.516 126 S HA 0.517 4.985 4.470 -0.003 0.000 0.282 126 S C -1.257 173.375 174.600 0.052 0.000 1.286 126 S CA -0.208 58.061 58.200 0.116 0.000 1.066 126 S CB 0.938 64.261 63.200 0.205 0.000 0.884 126 S HN 0.464 nan 8.310 nan 0.000 0.491 127 P HA 0.224 nan 4.420 nan 0.000 0.272 127 P C -2.253 175.053 177.300 0.011 0.000 1.240 127 P CA -1.419 61.697 63.100 0.028 0.000 0.791 127 P CB -0.115 31.607 31.700 0.036 0.000 0.978 128 P HA -0.188 nan 4.420 nan 0.000 0.217 128 P C 1.462 178.766 177.300 0.007 0.000 1.148 128 P CA 2.211 65.304 63.100 -0.012 0.000 0.828 128 P CB -0.296 31.398 31.700 -0.009 0.000 0.783 129 K N -0.889 119.531 120.400 0.033 0.000 2.280 129 K HA -0.149 4.169 4.320 -0.003 0.000 0.202 129 K C 1.107 177.768 176.600 0.102 0.000 1.047 129 K CA 1.530 57.860 56.287 0.072 0.000 0.942 129 K CB -0.737 31.809 32.500 0.077 0.000 0.739 129 K HN 0.039 nan 8.250 nan 0.000 0.457 130 D N 1.640 122.081 120.400 0.068 0.000 2.310 130 D HA -0.111 4.528 4.640 -0.003 0.000 0.212 130 D C 1.660 177.924 176.300 -0.060 0.000 0.965 130 D CA 0.857 54.898 54.000 0.068 0.000 0.879 130 D CB 0.098 40.953 40.800 0.092 0.000 0.921 130 D HN 0.428 nan 8.370 nan 0.000 0.510 131 K N -0.002 120.355 120.400 -0.070 0.000 2.026 131 K HA -0.188 4.131 4.320 -0.003 0.000 0.208 131 K C 2.138 178.764 176.600 0.043 0.000 1.048 131 K CA 1.082 57.320 56.287 -0.081 0.000 0.929 131 K CB -0.087 32.378 32.500 -0.058 0.000 0.713 131 K HN 0.215 nan 8.250 nan 0.000 0.439 132 H N 0.701 119.771 119.070 0.000 0.000 2.326 132 H HA -0.063 4.491 4.556 -0.003 0.000 0.301 132 H C 2.051 177.408 175.328 0.048 0.000 1.081 132 H CA 1.622 57.682 56.048 0.020 0.000 1.334 132 H CB 0.049 29.821 29.762 0.016 0.000 1.385 132 H HN 0.201 nan 8.280 nan 0.000 0.504 133 L N -0.057 121.158 121.223 -0.014 0.000 2.131 133 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 133 L C 2.605 179.525 176.870 0.082 0.000 1.092 133 L CA 0.880 55.712 54.840 -0.014 0.000 0.759 133 L CB -0.574 41.571 42.059 0.144 0.000 0.903 133 L HN 0.206 nan 8.230 nan 0.000 0.435 134 F N 0.298 120.226 119.950 -0.037 0.000 2.146 134 F HA -0.223 4.302 4.527 -0.003 0.000 0.298 134 F C 2.770 178.543 175.800 -0.046 0.000 1.096 134 F CA 1.582 59.578 58.000 -0.006 0.000 1.275 134 F CB -0.455 38.370 39.000 -0.292 0.000 1.008 134 F HN -0.050 nan 8.300 nan 0.000 0.480 135 S N -0.424 115.152 115.700 -0.206 0.000 2.368 135 S HA -0.136 4.332 4.470 -0.003 0.000 0.225 135 S C 2.177 176.621 174.600 -0.260 0.000 1.030 135 S CA 1.448 59.480 58.200 -0.279 0.000 0.999 135 S CB -0.694 62.424 63.200 -0.137 0.000 0.844 135 S HN 0.201 nan 8.310 nan 0.000 0.459 136 V N 2.051 121.803 119.914 -0.271 0.000 2.295 136 V HA -0.137 3.982 4.120 -0.003 0.000 0.246 136 V C 2.408 178.423 176.094 -0.132 0.000 1.049 136 V CA 1.853 64.026 62.300 -0.212 0.000 1.024 136 V CB -0.764 30.910 31.823 -0.250 0.000 0.648 136 V HN 0.532 nan 8.190 nan 0.000 0.447 137 L N 0.046 121.212 121.223 -0.095 0.000 2.012 137 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 137 L C 2.358 179.163 176.870 -0.109 0.000 1.073 137 L CA 1.985 56.806 54.840 -0.030 0.000 0.748 137 L CB -0.563 41.554 42.059 0.096 0.000 0.891 137 L HN 0.118 nan 8.230 nan 0.000 0.431 138 V N -0.083 119.679 119.914 -0.253 0.000 2.343 138 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 138 V C 2.671 178.648 176.094 -0.195 0.000 1.051 138 V CA 2.191 64.328 62.300 -0.272 0.000 1.036 138 V CB -0.715 30.848 31.823 -0.434 0.000 0.654 138 V HN 0.566 nan 8.190 nan 0.000 0.451 139 K N 0.157 120.458 120.400 -0.165 0.000 2.057 139 K HA -0.204 4.114 4.320 -0.003 0.000 0.207 139 K C 2.083 178.621 176.600 -0.103 0.000 1.049 139 K CA 1.805 58.023 56.287 -0.115 0.000 0.931 139 K CB -0.142 32.304 32.500 -0.090 0.000 0.714 139 K HN 0.561 nan 8.250 nan 0.000 0.440 140 E N 0.040 120.183 120.200 -0.094 0.000 2.106 140 E HA -0.212 4.137 4.350 -0.003 0.000 0.192 140 E C 1.953 178.482 176.600 -0.117 0.000 0.984 140 E CA 1.390 57.747 56.400 -0.071 0.000 0.806 140 E CB -0.089 29.589 29.700 -0.036 0.000 0.750 140 E HN 0.293 nan 8.360 nan 0.000 0.458 141 M N 0.872 120.359 119.600 -0.188 0.000 2.132 141 M HA -0.137 4.342 4.480 -0.003 0.000 0.263 141 M C 2.145 178.098 176.300 -0.579 0.000 1.065 141 M CA 1.498 56.558 55.300 -0.400 0.000 1.122 141 M CB 0.053 32.397 32.600 -0.427 0.000 1.365 141 M HN -0.172 nan 8.290 nan 0.000 0.411 142 R N 0.528 120.813 120.500 -0.358 0.000 2.081 142 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 142 R C 2.128 178.385 176.300 -0.072 0.000 1.131 142 R CA 2.191 58.166 56.100 -0.208 0.000 0.960 142 R CB -0.693 29.544 30.300 -0.107 0.000 0.856 142 R HN 0.539 nan 8.270 nan 0.000 0.436 143 K N -0.533 119.828 120.400 -0.065 0.000 2.057 143 K HA -0.081 4.237 4.320 -0.003 0.000 0.207 143 K C 1.869 178.488 176.600 0.032 0.000 1.049 143 K CA 1.518 57.801 56.287 -0.008 0.000 0.931 143 K CB -0.299 32.193 32.500 -0.014 0.000 0.714 143 K HN 0.243 nan 8.250 nan 0.000 0.440 144 A N 0.701 123.531 122.820 0.015 0.000 1.902 144 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 144 A C 1.912 179.642 177.584 0.243 0.000 1.181 144 A CA 1.175 53.268 52.037 0.093 0.000 0.623 144 A CB -0.688 18.354 19.000 0.070 0.000 0.818 144 A HN 0.341 nan 8.150 nan 0.000 0.443 145 F N 0.384 120.344 119.950 0.018 0.000 2.134 145 F HA -0.095 4.430 4.527 -0.002 0.000 0.299 145 F C 2.383 178.194 175.800 0.017 0.000 1.097 145 F CA 1.148 59.160 58.000 0.020 0.000 1.264 145 F CB -1.138 37.878 39.000 0.027 0.000 1.001 145 F HN 0.389 nan 8.300 nan 0.000 0.479 146 E N 0.047 120.375 120.200 0.213 0.000 2.051 146 E HA -0.211 4.138 4.350 -0.003 0.000 0.192 146 E C 2.051 178.702 176.600 0.085 0.000 0.991 146 E CA 1.479 57.949 56.400 0.117 0.000 0.799 146 E CB -0.225 29.521 29.700 0.078 0.000 0.748 146 E HN 0.492 nan 8.360 nan 0.000 0.449 147 E N 0.665 120.916 120.200 0.084 0.000 2.077 147 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 147 E C 2.155 178.790 176.600 0.057 0.000 0.989 147 E CA 0.739 57.175 56.400 0.061 0.000 0.800 147 E CB -0.027 29.706 29.700 0.056 0.000 0.746 147 E HN 0.204 nan 8.360 nan 0.000 0.452 148 E N 0.819 121.064 120.200 0.075 0.000 2.106 148 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 148 E C 2.145 178.760 176.600 0.025 0.000 0.984 148 E CA 0.973 57.402 56.400 0.049 0.000 0.806 148 E CB -0.003 29.729 29.700 0.053 0.000 0.750 148 E HN 0.077 nan 8.360 nan 0.000 0.458 149 S N -0.268 115.450 115.700 0.031 0.000 2.368 149 S HA -0.112 4.356 4.470 -0.003 0.000 0.225 149 S C 2.098 176.707 174.600 0.015 0.000 1.030 149 S CA 1.359 59.568 58.200 0.015 0.000 0.999 149 S CB -0.152 63.064 63.200 0.026 0.000 0.844 149 S HN 0.188 nan 8.310 nan 0.000 0.459 150 V N 2.828 122.756 119.914 0.023 0.000 2.427 150 V HA -0.139 3.980 4.120 -0.003 0.000 0.248 150 V C 2.538 178.640 176.094 0.014 0.000 1.051 150 V CA 2.072 64.383 62.300 0.018 0.000 1.048 150 V CB -0.921 30.915 31.823 0.022 0.000 0.666 150 V HN 0.774 nan 8.190 nan 0.000 0.456 151 E N 0.830 121.040 120.200 0.016 0.000 2.150 151 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 151 E C 1.811 178.414 176.600 0.006 0.000 0.985 151 E CA 1.200 57.607 56.400 0.012 0.000 0.814 151 E CB -0.242 29.467 29.700 0.015 0.000 0.752 151 E HN 0.537 nan 8.360 nan 0.000 0.466 152 K N 0.351 120.753 120.400 0.003 0.000 2.358 152 K HA 0.042 4.361 4.320 -0.003 0.000 0.197 152 K C -0.377 176.220 176.600 -0.006 0.000 1.025 152 K CA 0.317 56.602 56.287 -0.004 0.000 1.104 152 K CB 0.412 32.906 32.500 -0.011 0.000 0.855 152 K HN 0.026 nan 8.250 nan 0.000 0.531 153 D N 1.858 122.256 120.400 -0.002 0.000 2.697 153 D HA -0.178 4.460 4.640 -0.003 0.000 0.238 153 D C -0.371 175.925 176.300 -0.007 0.000 1.152 153 D CA 1.196 55.194 54.000 -0.003 0.000 0.666 153 D CB -1.269 39.529 40.800 -0.003 0.000 1.037 153 D HN 0.453 nan 8.370 nan 0.000 0.423 154 I N -4.861 115.703 120.570 -0.010 0.000 2.969 154 I HA 0.614 4.782 4.170 -0.003 0.000 0.307 154 I C -2.776 173.334 176.117 -0.013 0.000 1.149 154 I CA -2.671 58.620 61.300 -0.015 0.000 1.008 154 I CB 2.161 40.146 38.000 -0.024 0.000 1.232 154 I HN -0.385 nan 8.210 nan 0.000 0.435 155 P HA 0.062 nan 4.420 nan 0.000 0.264 155 P C -0.787 176.503 177.300 -0.016 0.000 1.183 155 P CA -0.065 63.031 63.100 -0.007 0.000 0.763 155 P CB 0.412 32.108 31.700 -0.006 0.000 0.807 156 R N 3.559 124.059 120.500 0.000 0.000 2.623 156 R HA 0.124 4.462 4.340 -0.003 0.000 0.271 156 R C -0.163 176.114 176.300 -0.038 0.000 1.043 156 R CA -0.337 55.761 56.100 -0.003 0.000 1.083 156 R CB -0.085 30.247 30.300 0.053 0.000 0.974 156 R HN 0.431 nan 8.270 nan 0.000 0.436 157 L N 5.025 126.142 121.223 -0.177 0.000 2.485 157 L HA 0.050 4.388 4.340 -0.003 0.000 0.275 157 L C 0.290 177.135 176.870 -0.042 0.000 1.207 157 L CA 0.054 54.717 54.840 -0.295 0.000 0.855 157 L CB 0.337 41.833 42.059 -0.938 0.000 1.114 157 L HN 0.538 nan 8.230 nan 0.000 0.485 158 L N 3.606 124.875 121.223 0.077 0.000 2.395 158 L HA 0.288 4.626 4.340 -0.003 0.000 0.269 158 L C -0.342 176.737 176.870 0.349 0.000 1.133 158 L CA -0.324 54.648 54.840 0.220 0.000 0.812 158 L CB 1.134 43.340 42.059 0.244 0.000 1.125 158 L HN 0.381 nan 8.230 nan 0.000 0.452 159 L N 2.968 124.392 121.223 0.336 0.000 2.372 159 L HA 0.582 4.921 4.340 -0.003 0.000 0.274 159 L C -0.156 176.842 176.870 0.213 0.000 0.988 159 L CA 0.142 55.170 54.840 0.312 0.000 0.833 159 L CB 1.649 43.824 42.059 0.192 0.000 1.236 159 L HN 0.724 nan 8.230 nan 0.000 0.410 160 T N 0.810 115.500 114.554 0.228 0.000 2.901 160 T HA 0.868 5.217 4.350 -0.003 0.000 0.293 160 T C -0.668 174.166 174.700 0.224 0.000 1.084 160 T CA -0.687 61.541 62.100 0.213 0.000 1.008 160 T CB 1.782 70.781 68.868 0.218 0.000 1.170 160 T HN 0.640 nan 8.240 nan 0.000 0.509 161 S N 0.443 116.277 115.700 0.224 0.000 2.541 161 S HA 0.672 5.141 4.470 -0.003 0.000 0.271 161 S C -0.212 174.522 174.600 0.224 0.000 1.133 161 S CA -0.428 57.942 58.200 0.283 0.000 0.876 161 S CB 1.433 64.883 63.200 0.416 0.000 1.105 161 S HN 1.308 nan 8.310 nan 0.000 0.470 162 T N 1.120 115.813 114.554 0.232 0.000 2.860 162 T HA 0.670 5.019 4.350 -0.003 0.000 0.299 162 T C 0.491 175.285 174.700 0.156 0.000 1.045 162 T CA -0.254 61.938 62.100 0.153 0.000 1.071 162 T CB 0.876 69.835 68.868 0.151 0.000 0.985 162 T HN 0.987 nan 8.240 nan 0.000 0.537 163 G N -0.235 108.537 108.800 -0.046 0.000 2.643 163 G HA2 0.650 4.608 3.960 -0.003 0.000 0.305 163 G HA3 0.650 4.608 3.960 -0.003 0.000 0.305 163 G C -0.263 174.602 174.900 -0.058 0.000 1.387 163 G CA -0.717 44.264 45.100 -0.198 0.000 0.982 163 G HN 1.060 nan 8.290 nan 0.000 0.501 164 A N 0.634 123.434 122.820 -0.033 0.000 2.448 164 A HA 0.558 4.876 4.320 -0.003 0.000 0.239 164 A C 1.529 179.144 177.584 0.050 0.000 1.080 164 A CA 0.640 52.702 52.037 0.041 0.000 0.779 164 A CB 0.573 19.483 19.000 -0.151 0.000 1.026 164 A HN 1.515 nan 8.150 nan 0.000 0.499 165 G N -0.042 108.730 108.800 -0.047 0.000 2.939 165 G HA2 0.320 4.278 3.960 -0.003 0.000 0.216 165 G HA3 0.320 4.278 3.960 -0.003 0.000 0.216 165 G C 0.315 175.136 174.900 -0.131 0.000 1.125 165 G CA -0.067 44.995 45.100 -0.063 0.000 0.766 165 G HN 0.513 nan 8.290 nan 0.000 0.541 166 I N 2.812 123.274 120.570 -0.180 0.000 2.352 166 I HA 0.182 4.350 4.170 -0.003 0.000 0.290 166 I C 1.438 177.368 176.117 -0.311 0.000 1.036 166 I CA -1.139 60.028 61.300 -0.221 0.000 1.336 166 I CB 1.068 38.948 38.000 -0.200 0.000 1.407 166 I HN -0.070 nan 8.210 nan 0.000 0.497 167 I N 4.517 124.866 120.570 -0.370 0.000 2.145 167 I HA -0.274 3.894 4.170 -0.003 0.000 0.244 167 I C 1.811 177.655 176.117 -0.455 0.000 1.075 167 I CA 1.560 62.516 61.300 -0.575 0.000 1.332 167 I CB -0.819 36.842 38.000 -0.567 0.000 1.033 167 I HN 0.505 nan 8.210 nan 0.000 0.410 168 D N 0.666 120.890 120.400 -0.293 0.000 2.178 168 D HA -0.105 4.533 4.640 -0.003 0.000 0.201 168 D C 2.408 178.580 176.300 -0.213 0.000 0.980 168 D CA 0.870 54.741 54.000 -0.214 0.000 0.842 168 D CB -0.139 40.573 40.800 -0.146 0.000 0.948 168 D HN 0.195 nan 8.370 nan 0.000 0.472 169 V N 0.978 120.737 119.914 -0.258 0.000 2.453 169 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 169 V C 2.467 178.457 176.094 -0.174 0.000 1.048 169 V CA 0.840 62.967 62.300 -0.288 0.000 1.049 169 V CB -0.255 31.255 31.823 -0.521 0.000 0.672 169 V HN 0.178 nan 8.190 nan 0.000 0.457 170 I N -0.179 120.243 120.570 -0.247 0.000 2.179 170 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 170 I C 2.559 178.608 176.117 -0.113 0.000 1.088 170 I CA 1.667 62.826 61.300 -0.236 0.000 1.357 170 I CB -0.464 37.157 38.000 -0.632 0.000 1.051 170 I HN 0.249 nan 8.210 nan 0.000 0.409 171 K N 0.793 121.075 120.400 -0.197 0.000 2.063 171 K HA -0.164 4.154 4.320 -0.003 0.000 0.208 171 K C 2.168 178.730 176.600 -0.064 0.000 1.048 171 K CA 2.019 58.243 56.287 -0.106 0.000 0.928 171 K CB -0.275 32.160 32.500 -0.107 0.000 0.713 171 K HN 0.408 nan 8.250 nan 0.000 0.442 172 S N -0.731 114.917 115.700 -0.086 0.000 2.527 172 S HA 0.027 4.495 4.470 -0.003 0.000 0.222 172 S C 1.711 176.232 174.600 -0.131 0.000 0.985 172 S CA 0.563 58.709 58.200 -0.089 0.000 0.921 172 S CB 0.591 63.734 63.200 -0.095 0.000 0.772 172 S HN 0.367 nan 8.310 nan 0.000 0.529 173 G N -0.750 107.964 108.800 -0.143 0.000 2.945 173 G HA2 0.368 4.326 3.960 -0.003 0.000 0.225 173 G HA3 0.368 4.326 3.960 -0.003 0.000 0.225 173 G C -0.358 174.231 174.900 -0.518 0.000 1.046 173 G CA -0.346 44.512 45.100 -0.403 0.000 0.842 173 G HN 0.487 nan 8.290 nan 0.000 0.543 174 Y N 0.885 121.141 120.300 -0.074 0.000 2.331 174 Y HA 0.448 4.996 4.550 -0.003 0.000 0.334 174 Y C 0.093 175.998 175.900 0.008 0.000 0.960 174 Y CA -0.971 57.143 58.100 0.024 0.000 1.130 174 Y CB 1.832 40.306 38.460 0.023 0.000 1.164 174 Y HN -0.246 nan 8.280 nan 0.000 0.458 175 K N 4.837 125.339 120.400 0.170 0.000 2.150 175 K HA 0.240 4.558 4.320 -0.003 0.000 0.261 175 K C 0.680 177.369 176.600 0.147 0.000 1.127 175 K CA 0.023 56.380 56.287 0.116 0.000 0.989 175 K CB 0.356 32.906 32.500 0.084 0.000 1.475 175 K HN 0.809 nan 8.250 nan 0.000 0.391 176 I N 3.012 123.664 120.570 0.136 0.000 2.127 176 I HA -0.247 3.921 4.170 -0.003 0.000 0.241 176 I C -0.872 175.339 176.117 0.156 0.000 1.075 176 I CA 1.348 62.754 61.300 0.176 0.000 1.334 176 I CB -0.877 37.178 38.000 0.093 0.000 1.040 176 I HN 0.373 nan 8.210 nan 0.000 0.405 177 P HA -0.150 nan 4.420 nan 0.000 0.216 177 P C 1.443 178.781 177.300 0.064 0.000 1.153 177 P CA 1.295 64.439 63.100 0.074 0.000 0.848 177 P CB -0.031 31.696 31.700 0.045 0.000 0.787 178 E N -0.428 119.806 120.200 0.057 0.000 2.051 178 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 178 E C 2.139 178.755 176.600 0.026 0.000 0.991 178 E CA 1.031 57.451 56.400 0.032 0.000 0.799 178 E CB -0.819 28.895 29.700 0.023 0.000 0.748 178 E HN 0.294 nan 8.360 nan 0.000 0.449 179 L N 0.633 121.893 121.223 0.061 0.000 2.046 179 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 179 L C 2.696 179.611 176.870 0.075 0.000 1.077 179 L CA 0.988 55.866 54.840 0.064 0.000 0.747 179 L CB -0.398 41.771 42.059 0.184 0.000 0.896 179 L HN 0.075 nan 8.230 nan 0.000 0.432 180 S N -1.063 114.700 115.700 0.106 0.000 2.419 180 S HA -0.170 4.299 4.470 -0.003 0.000 0.233 180 S C 2.001 176.620 174.600 0.031 0.000 1.016 180 S CA 0.961 59.209 58.200 0.082 0.000 0.974 180 S CB -0.018 63.245 63.200 0.106 0.000 0.786 180 S HN 0.377 nan 8.310 nan 0.000 0.492 181 Q N 0.510 120.323 119.800 0.023 0.000 2.079 181 Q HA 0.050 4.388 4.340 -0.003 0.000 0.200 181 Q C 2.251 178.244 176.000 -0.012 0.000 0.974 181 Q CA 1.342 57.147 55.803 0.003 0.000 0.840 181 Q CB -0.521 28.218 28.738 0.002 0.000 0.898 181 Q HN 0.500 nan 8.270 nan 0.000 0.430 182 S N -0.151 115.537 115.700 -0.019 0.000 2.492 182 S HA 0.175 4.643 4.470 -0.003 0.000 0.218 182 S C 0.908 175.489 174.600 -0.031 0.000 1.016 182 S CA -0.139 58.040 58.200 -0.036 0.000 0.916 182 S CB 0.378 63.539 63.200 -0.065 0.000 0.791 182 S HN 0.155 nan 8.310 nan 0.000 0.513 183 L N 2.011 123.224 121.223 -0.018 0.000 2.375 183 L HA 0.283 4.621 4.340 -0.003 0.000 0.271 183 L C 0.909 177.748 176.870 -0.052 0.000 1.107 183 L CA -0.438 54.401 54.840 -0.002 0.000 0.806 183 L CB 0.566 42.648 42.059 0.039 0.000 1.146 183 L HN 0.048 nan 8.230 nan 0.000 0.447 184 D N 0.733 121.091 120.400 -0.070 0.000 2.162 184 D HA -0.023 4.615 4.640 -0.003 0.000 0.203 184 D C -0.496 175.437 176.300 -0.612 0.000 0.967 184 D CA 1.657 55.477 54.000 -0.299 0.000 0.840 184 D CB 0.360 41.044 40.800 -0.194 0.000 0.972 184 D HN 0.280 nan 8.370 nan 0.000 0.482 185 Y N -0.978 119.336 120.300 0.024 0.000 2.571 185 Y HA 0.441 4.989 4.550 -0.003 0.000 0.341 185 Y C -0.518 175.377 175.900 -0.008 0.000 1.076 185 Y CA -0.834 57.261 58.100 -0.008 0.000 1.029 185 Y CB 1.767 40.199 38.460 -0.047 0.000 1.308 185 Y HN -0.324 nan 8.280 nan 0.000 0.461 186 I N 2.399 123.041 120.570 0.120 0.000 2.410 186 I HA 0.329 4.498 4.170 -0.003 0.000 0.286 186 I C -1.061 175.004 176.117 -0.086 0.000 1.009 186 I CA -0.824 60.457 61.300 -0.031 0.000 1.111 186 I CB 1.661 39.532 38.000 -0.215 0.000 1.262 186 I HN 0.495 nan 8.210 nan 0.000 0.443 187 Q N 5.273 125.050 119.800 -0.039 0.000 2.389 187 Q HA 0.307 4.646 4.340 -0.003 0.000 0.244 187 Q C -0.682 175.240 176.000 -0.130 0.000 1.056 187 Q CA -0.254 55.536 55.803 -0.020 0.000 0.908 187 Q CB 1.276 30.079 28.738 0.108 0.000 1.273 187 Q HN 0.428 nan 8.270 nan 0.000 0.471 188 V N 4.096 123.870 119.914 -0.234 0.000 2.470 188 V HA 0.101 4.219 4.120 -0.003 0.000 0.276 188 V C 0.603 176.516 176.094 -0.301 0.000 1.040 188 V CA -0.054 62.026 62.300 -0.367 0.000 1.008 188 V CB 0.548 32.092 31.823 -0.465 0.000 0.990 188 V HN 0.849 nan 8.190 nan 0.000 0.477 189 M N 4.535 123.911 119.600 -0.372 0.000 3.596 189 M HA 0.083 4.561 4.480 -0.003 0.000 0.219 189 M C 0.657 176.458 176.300 -0.832 0.000 1.471 189 M CA -0.047 54.780 55.300 -0.789 0.000 1.644 189 M CB -0.432 31.868 32.600 -0.501 0.000 1.083 189 M HN 0.785 nan 8.290 nan 0.000 0.579 190 T N -0.159 114.005 114.554 -0.651 0.000 4.309 190 T HA 0.316 4.664 4.350 -0.003 0.000 0.242 190 T C -0.576 173.985 174.700 -0.233 0.000 1.142 190 T CA -0.291 61.592 62.100 -0.362 0.000 1.042 190 T CB -1.073 67.646 68.868 -0.247 0.000 1.366 190 T HN 0.510 nan 8.240 nan 0.000 0.942 191 Y N -2.891 117.427 120.300 0.030 0.000 2.750 191 Y HA 0.516 5.064 4.550 -0.003 0.000 0.335 191 Y C -0.407 175.588 175.900 0.157 0.000 1.252 191 Y CA -2.012 56.144 58.100 0.093 0.000 1.064 191 Y CB 0.021 38.589 38.460 0.180 0.000 1.321 191 Y HN 0.143 nan 8.280 nan 0.000 0.451 192 D N 0.520 121.231 120.400 0.519 0.000 2.751 192 D HA -0.172 4.466 4.640 -0.003 0.000 0.233 192 D C 0.631 177.019 176.300 0.146 0.000 1.149 192 D CA 1.109 55.356 54.000 0.412 0.000 0.682 192 D CB -0.900 40.125 40.800 0.375 0.000 1.068 192 D HN 0.750 nan 8.370 nan 0.000 0.429 193 L N -0.761 120.520 121.223 0.097 0.000 2.313 193 L HA -0.042 4.297 4.340 -0.003 0.000 0.214 193 L C 0.939 177.625 176.870 -0.307 0.000 1.119 193 L CA 0.949 55.716 54.840 -0.122 0.000 0.809 193 L CB -0.008 41.951 42.059 -0.167 0.000 0.933 193 L HN 0.200 nan 8.230 nan 0.000 0.449 194 H N -0.444 118.701 119.070 0.125 0.000 2.894 194 H HA 0.428 4.983 4.556 -0.003 0.000 0.367 194 H C -1.366 174.058 175.328 0.161 0.000 1.144 194 H CA -0.949 55.186 56.048 0.145 0.000 1.180 194 H CB 2.229 32.103 29.762 0.186 0.000 1.758 194 H HN 0.050 nan 8.280 nan 0.000 0.541 195 D N 0.871 121.413 120.400 0.237 0.000 2.615 195 D HA 0.280 4.918 4.640 -0.003 0.000 0.267 195 D C -2.386 173.929 176.300 0.025 0.000 1.236 195 D CA -1.701 52.270 54.000 -0.048 0.000 0.839 195 D CB 2.173 42.790 40.800 -0.304 0.000 1.380 195 D HN 0.023 nan 8.370 nan 0.000 0.433 196 P HA -0.204 nan 4.420 nan 0.000 0.217 196 P C 0.730 178.028 177.300 -0.003 0.000 1.148 196 P CA 1.880 64.859 63.100 -0.201 0.000 0.834 196 P CB -0.047 31.403 31.700 -0.417 0.000 0.783 197 K N -1.306 119.072 120.400 -0.036 0.000 2.574 197 K HA -0.098 4.220 4.320 -0.003 0.000 0.193 197 K C 0.964 177.588 176.600 0.040 0.000 1.035 197 K CA 1.159 57.443 56.287 -0.005 0.000 0.982 197 K CB -0.515 31.976 32.500 -0.015 0.000 0.795 197 K HN 0.075 nan 8.250 nan 0.000 0.491 198 D N 0.956 121.417 120.400 0.101 0.000 2.194 198 D HA -0.030 4.608 4.640 -0.003 0.000 0.204 198 D C 1.435 177.812 176.300 0.129 0.000 0.964 198 D CA 1.610 55.701 54.000 0.152 0.000 0.846 198 D CB 0.198 41.139 40.800 0.234 0.000 0.962 198 D HN 0.535 nan 8.370 nan 0.000 0.490 199 G N -0.884 107.928 108.800 0.020 0.000 2.179 199 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.220 199 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.220 199 G C -0.141 174.394 174.900 -0.609 0.000 0.990 199 G CA 0.046 44.983 45.100 -0.271 0.000 0.646 199 G HN 0.310 nan 8.290 nan 0.000 0.517 200 Y N 0.198 120.443 120.300 -0.092 0.000 2.597 200 Y HA 0.604 5.153 4.550 -0.003 0.000 0.340 200 Y C 0.736 176.335 175.900 -0.501 0.000 1.097 200 Y CA -0.473 57.462 58.100 -0.275 0.000 1.037 200 Y CB 0.986 39.278 38.460 -0.280 0.000 1.305 200 Y HN 0.341 nan 8.280 nan 0.000 0.463 201 T N -0.663 113.426 114.554 -0.775 0.000 2.926 201 T HA 0.645 4.994 4.350 -0.003 0.000 0.307 201 T C 0.218 174.270 174.700 -1.079 0.000 1.059 201 T CA 0.154 61.263 62.100 -1.651 0.000 1.122 201 T CB 0.833 68.212 68.868 -2.482 0.000 0.972 201 T HN 1.105 nan 8.240 nan 0.000 0.545 202 G N 1.106 109.354 108.800 -0.921 0.000 2.673 202 G HA2 0.492 4.450 3.960 -0.003 0.000 0.292 202 G HA3 0.492 4.450 3.960 -0.003 0.000 0.292 202 G C -1.234 173.746 174.900 0.133 0.000 1.450 202 G CA -0.851 43.991 45.100 -0.430 0.000 0.837 202 G HN 0.659 nan 8.290 nan 0.000 0.505 203 E N 0.043 120.358 120.200 0.191 0.000 2.349 203 E HA 0.106 4.454 4.350 -0.003 0.000 0.265 203 E C 0.781 177.626 176.600 0.408 0.000 1.064 203 E CA -0.532 56.066 56.400 0.330 0.000 0.886 203 E CB 1.926 31.733 29.700 0.177 0.000 1.036 203 E HN 0.537 nan 8.360 nan 0.000 0.413 204 N N 0.449 119.349 118.700 0.332 0.000 2.207 204 N HA -0.119 4.620 4.740 -0.003 0.000 0.182 204 N C 0.254 175.869 175.510 0.175 0.000 1.020 204 N CA 0.850 54.090 53.050 0.316 0.000 0.858 204 N CB 0.357 38.974 38.487 0.218 0.000 0.991 204 N HN 0.181 nan 8.380 nan 0.000 0.427 205 S N 0.442 116.185 115.700 0.071 0.000 2.486 205 S HA 0.349 4.817 4.470 -0.003 0.000 0.144 205 S C -2.929 171.602 174.600 -0.116 0.000 1.542 205 S CA -1.212 56.968 58.200 -0.033 0.000 1.262 205 S CB 0.345 63.505 63.200 -0.066 0.000 1.462 205 S HN 0.120 nan 8.310 nan 0.000 0.381 206 P HA 0.137 nan 4.420 nan 0.000 0.275 206 P C 0.911 178.046 177.300 -0.275 0.000 1.227 206 P CA -0.535 62.483 63.100 -0.137 0.000 0.781 206 P CB 1.042 32.725 31.700 -0.029 0.000 0.906 207 L N 3.750 124.735 121.223 -0.398 0.000 2.072 207 L HA 0.061 4.399 4.340 -0.003 0.000 0.205 207 L C 0.402 176.807 176.870 -0.775 0.000 1.079 207 L CA 1.524 55.925 54.840 -0.733 0.000 0.752 207 L CB -0.786 40.744 42.059 -0.883 0.000 0.906 207 L HN 0.328 nan 8.230 nan 0.000 0.436 208 Y N -0.752 119.424 120.300 -0.206 0.000 2.633 208 Y HA 0.358 4.906 4.550 -0.003 0.000 0.339 208 Y C 0.140 175.985 175.900 -0.091 0.000 1.045 208 Y CA -1.458 56.559 58.100 -0.137 0.000 1.098 208 Y CB 0.782 39.184 38.460 -0.097 0.000 1.296 208 Y HN -0.106 nan 8.280 nan 0.000 0.494 209 K N 0.170 120.649 120.400 0.131 0.000 2.219 209 K HA 0.376 4.695 4.320 -0.003 0.000 0.258 209 K C -0.128 176.483 176.600 0.019 0.000 1.008 209 K CA -0.542 55.780 56.287 0.060 0.000 0.928 209 K CB 1.259 33.783 32.500 0.040 0.000 0.983 209 K HN 0.518 nan 8.250 nan 0.000 0.484 210 S N 1.020 116.715 115.700 -0.008 0.000 2.585 210 S HA 0.254 4.722 4.470 -0.003 0.000 0.277 210 S C -1.549 172.957 174.600 -0.157 0.000 1.241 210 S CA -1.926 56.223 58.200 -0.084 0.000 1.041 210 S CB 0.875 64.046 63.200 -0.050 0.000 0.987 210 S HN 0.678 nan 8.310 nan 0.000 0.512 211 P HA -0.068 nan 4.420 nan 0.000 0.228 211 P C 0.366 177.481 177.300 -0.309 0.000 1.151 211 P CA 1.148 64.042 63.100 -0.343 0.000 0.770 211 P CB -0.185 31.238 31.700 -0.462 0.000 0.786 212 Y N -0.399 119.858 120.300 -0.072 0.000 2.482 212 Y HA 0.092 4.641 4.550 -0.003 0.000 0.270 212 Y C 0.957 176.790 175.900 -0.112 0.000 1.152 212 Y CA -0.673 57.362 58.100 -0.107 0.000 1.292 212 Y CB -0.165 38.206 38.460 -0.149 0.000 1.070 212 Y HN -0.112 nan 8.280 nan 0.000 0.528 213 D N 1.363 121.779 120.400 0.027 0.000 2.390 213 D HA 0.227 4.865 4.640 -0.003 0.000 0.249 213 D C -0.690 175.612 176.300 0.004 0.000 1.144 213 D CA 0.514 54.525 54.000 0.018 0.000 0.880 213 D CB 1.757 42.580 40.800 0.039 0.000 1.182 213 D HN 0.067 nan 8.370 nan 0.000 0.451 214 I N 0.697 121.264 120.570 -0.004 0.000 2.689 214 I HA 0.472 4.641 4.170 -0.003 0.000 0.299 214 I C 0.878 176.990 176.117 -0.008 0.000 1.059 214 I CA 0.166 61.459 61.300 -0.011 0.000 1.055 214 I CB 1.753 39.738 38.000 -0.026 0.000 1.243 214 I HN 0.569 nan 8.210 nan 0.000 0.425 215 G N 5.537 114.332 108.800 -0.008 0.000 2.574 215 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.286 215 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.286 215 G C 0.811 175.706 174.900 -0.009 0.000 1.212 215 G CA 0.567 45.662 45.100 -0.008 0.000 0.979 215 G HN 0.680 nan 8.290 nan 0.000 0.557 216 K N 0.466 120.856 120.400 -0.016 0.000 2.280 216 K HA 0.033 4.351 4.320 -0.003 0.000 0.202 216 K C 2.865 179.449 176.600 -0.027 0.000 1.047 216 K CA 1.336 57.604 56.287 -0.031 0.000 0.942 216 K CB -0.242 32.232 32.500 -0.044 0.000 0.739 216 K HN 0.292 nan 8.250 nan 0.000 0.457 217 S N 1.004 116.702 115.700 -0.002 0.000 2.442 217 S HA -0.106 4.362 4.470 -0.003 0.000 0.236 217 S C 1.904 176.526 174.600 0.036 0.000 1.007 217 S CA 1.007 59.227 58.200 0.032 0.000 0.965 217 S CB -0.074 63.172 63.200 0.078 0.000 0.773 217 S HN 0.420 nan 8.310 nan 0.000 0.504 218 A N 1.119 123.949 122.820 0.017 0.000 2.209 218 A HA -0.042 4.276 4.320 -0.003 0.000 0.212 218 A C 1.211 178.803 177.584 0.013 0.000 1.158 218 A CA 0.915 52.963 52.037 0.020 0.000 0.742 218 A CB -0.132 18.875 19.000 0.012 0.000 0.790 218 A HN 0.291 nan 8.150 nan 0.000 0.472 219 D N -0.678 119.715 120.400 -0.011 0.000 2.369 219 D HA 0.143 4.782 4.640 -0.003 0.000 0.211 219 D C 0.327 176.591 176.300 -0.060 0.000 1.077 219 D CA 0.148 54.131 54.000 -0.028 0.000 0.842 219 D CB 0.172 40.938 40.800 -0.057 0.000 0.947 219 D HN 0.381 nan 8.370 nan 0.000 0.509 220 L N 2.708 123.887 121.223 -0.073 0.000 2.583 220 L HA 0.187 4.525 4.340 -0.003 0.000 0.239 220 L C 0.249 177.060 176.870 -0.099 0.000 1.347 220 L CA -0.173 54.580 54.840 -0.144 0.000 1.246 220 L CB -0.745 41.131 42.059 -0.306 0.000 1.496 220 L HN -0.001 nan 8.230 nan 0.000 0.413 221 N N -1.876 116.772 118.700 -0.088 0.000 2.591 221 N HA 0.146 4.884 4.740 -0.003 0.000 0.263 221 N C 0.400 175.804 175.510 -0.176 0.000 1.308 221 N CA -0.747 52.232 53.050 -0.118 0.000 0.837 221 N CB 1.862 40.304 38.487 -0.075 0.000 1.548 221 N HN -0.218 nan 8.380 nan 0.000 0.493 222 V N 0.776 120.502 119.914 -0.313 0.000 2.282 222 V HA -0.291 3.827 4.120 -0.003 0.000 0.249 222 V C 2.144 178.026 176.094 -0.354 0.000 1.057 222 V CA 2.598 64.654 62.300 -0.407 0.000 1.032 222 V CB -0.940 30.467 31.823 -0.694 0.000 0.645 222 V HN 0.886 nan 8.190 nan 0.000 0.447 223 D N -0.284 119.850 120.400 -0.444 0.000 2.104 223 D HA -0.166 4.472 4.640 -0.003 0.000 0.194 223 D C 2.273 178.670 176.300 0.161 0.000 0.994 223 D CA 1.773 55.737 54.000 -0.060 0.000 0.830 223 D CB -0.080 40.754 40.800 0.057 0.000 0.959 223 D HN 0.376 nan 8.370 nan 0.000 0.452 224 S N -0.678 115.076 115.700 0.090 0.000 2.368 224 S HA -0.099 4.369 4.470 -0.003 0.000 0.225 224 S C 2.061 176.754 174.600 0.155 0.000 1.030 224 S CA 0.727 59.001 58.200 0.124 0.000 0.999 224 S CB -0.258 62.984 63.200 0.069 0.000 0.844 224 S HN 0.324 nan 8.310 nan 0.000 0.459 225 I N 1.294 121.927 120.570 0.105 0.000 2.202 225 I HA -0.155 4.013 4.170 -0.003 0.000 0.242 225 I C 1.971 178.298 176.117 0.351 0.000 1.091 225 I CA 0.917 62.317 61.300 0.167 0.000 1.368 225 I CB -0.332 37.709 38.000 0.069 0.000 1.058 225 I HN 0.248 nan 8.210 nan 0.000 0.410 226 I N 0.392 121.141 120.570 0.297 0.000 2.286 226 I HA -0.227 3.942 4.170 -0.003 0.000 0.248 226 I C 2.663 179.000 176.117 0.367 0.000 1.115 226 I CA 1.443 62.959 61.300 0.361 0.000 1.392 226 I CB -1.171 37.092 38.000 0.438 0.000 1.065 226 I HN 0.169 nan 8.210 nan 0.000 0.418 227 S N 0.068 115.964 115.700 0.328 0.000 2.368 227 S HA -0.231 4.237 4.470 -0.003 0.000 0.225 227 S C 2.013 176.766 174.600 0.255 0.000 1.030 227 S CA 1.169 59.525 58.200 0.261 0.000 0.999 227 S CB -0.517 62.822 63.200 0.232 0.000 0.844 227 S HN 0.451 nan 8.310 nan 0.000 0.459 228 Y N 0.571 120.970 120.300 0.165 0.000 2.145 228 Y HA -0.210 4.338 4.550 -0.003 0.000 0.286 228 Y C 1.925 177.894 175.900 0.114 0.000 1.145 228 Y CA 1.537 59.695 58.100 0.097 0.000 1.148 228 Y CB -0.405 38.002 38.460 -0.088 0.000 0.981 228 Y HN 0.246 nan 8.280 nan 0.000 0.507 229 W N 0.926 122.364 121.300 0.229 0.000 2.335 229 W HA -0.188 4.471 4.660 -0.002 0.000 0.311 229 W C 2.445 179.016 176.519 0.087 0.000 1.213 229 W CA 2.109 59.537 57.345 0.139 0.000 1.274 229 W CB -0.304 29.216 29.460 0.099 0.000 1.148 229 W HN -0.055 nan 8.180 nan 0.000 0.498 230 K N -0.359 120.222 120.400 0.303 0.000 2.057 230 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 230 K C 1.442 178.089 176.600 0.078 0.000 1.050 230 K CA 1.609 57.999 56.287 0.173 0.000 0.935 230 K CB -0.463 32.120 32.500 0.138 0.000 0.715 230 K HN -0.010 nan 8.250 nan 0.000 0.439 231 D N 0.135 120.559 120.400 0.041 0.000 2.218 231 D HA -0.115 4.523 4.640 -0.003 0.000 0.204 231 D C 1.165 177.313 176.300 -0.254 0.000 0.976 231 D CA 1.268 55.213 54.000 -0.092 0.000 0.853 231 D CB -0.106 40.626 40.800 -0.114 0.000 0.939 231 D HN 0.312 nan 8.370 nan 0.000 0.481 232 H N -1.513 117.420 119.070 -0.229 0.000 2.529 232 H HA 0.384 4.939 4.556 -0.003 0.000 0.277 232 H C 1.408 176.682 175.328 -0.090 0.000 1.004 232 H CA 0.580 56.487 56.048 -0.235 0.000 1.167 232 H CB 0.644 30.153 29.762 -0.422 0.000 1.445 232 H HN 0.164 nan 8.280 nan 0.000 0.554 233 G N -0.593 108.227 108.800 0.034 0.000 2.184 233 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.206 233 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.206 233 G C 0.412 175.378 174.900 0.110 0.000 0.995 233 G CA -0.161 44.972 45.100 0.055 0.000 0.651 233 G HN 0.614 nan 8.290 nan 0.000 0.511 234 A N 0.432 123.363 122.820 0.185 0.000 2.401 234 A HA 0.825 5.143 4.320 -0.003 0.000 0.259 234 A C 0.974 178.639 177.584 0.136 0.000 1.103 234 A CA 0.867 53.035 52.037 0.219 0.000 0.789 234 A CB 0.541 19.772 19.000 0.385 0.000 1.035 234 A HN 2.066 nan 8.150 nan 0.000 0.491 235 A N 2.596 125.473 122.820 0.094 0.000 2.491 235 A HA 0.373 4.692 4.320 -0.003 0.000 0.261 235 A C 1.513 179.135 177.584 0.063 0.000 1.101 235 A CA 0.520 52.592 52.037 0.058 0.000 0.772 235 A CB -0.039 18.978 19.000 0.029 0.000 1.043 235 A HN 1.305 nan 8.150 nan 0.000 0.501 236 S N 1.666 117.400 115.700 0.056 0.000 2.374 236 S HA -0.189 4.279 4.470 -0.003 0.000 0.227 236 S C 1.581 176.219 174.600 0.063 0.000 1.037 236 S CA 2.278 60.512 58.200 0.056 0.000 1.024 236 S CB -0.294 62.926 63.200 0.034 0.000 0.861 236 S HN 0.804 nan 8.310 nan 0.000 0.456 237 E N 0.698 120.930 120.200 0.054 0.000 2.409 237 E HA 0.031 4.380 4.350 -0.003 0.000 0.198 237 E C 1.821 178.487 176.600 0.111 0.000 1.024 237 E CA 0.701 57.144 56.400 0.072 0.000 0.861 237 E CB -0.001 29.721 29.700 0.035 0.000 0.788 237 E HN 0.502 nan 8.360 nan 0.000 0.521 238 K N -0.088 120.357 120.400 0.075 0.000 2.379 238 K HA 0.168 4.486 4.320 -0.003 0.000 0.194 238 K C -0.008 176.684 176.600 0.152 0.000 1.031 238 K CA -0.024 56.313 56.287 0.084 0.000 1.037 238 K CB 0.379 32.866 32.500 -0.020 0.000 0.824 238 K HN 0.107 nan 8.250 nan 0.000 0.516 239 L N 2.603 123.881 121.223 0.093 0.000 2.319 239 L HA 0.189 4.528 4.340 -0.003 0.000 0.280 239 L C -0.249 176.658 176.870 0.062 0.000 1.099 239 L CA -0.341 54.514 54.840 0.025 0.000 0.828 239 L CB 0.615 42.675 42.059 0.002 0.000 1.150 239 L HN -0.044 nan 8.230 nan 0.000 0.442 240 I N 4.604 125.186 120.570 0.020 0.000 2.355 240 I HA 0.235 4.404 4.170 -0.003 0.000 0.288 240 I C 0.150 176.294 176.117 0.046 0.000 0.999 240 I CA -0.569 60.748 61.300 0.028 0.000 1.163 240 I CB 1.677 39.655 38.000 -0.037 0.000 1.316 240 I HN 0.163 nan 8.210 nan 0.000 0.454 241 V N 5.555 125.549 119.914 0.133 0.000 2.555 241 V HA 0.314 4.433 4.120 -0.003 0.000 0.286 241 V C 1.146 177.395 176.094 0.258 0.000 1.044 241 V CA -0.502 61.895 62.300 0.162 0.000 1.026 241 V CB 1.049 33.028 31.823 0.259 0.000 0.981 241 V HN 0.917 nan 8.190 nan 0.000 0.480 242 G N 4.020 112.907 108.800 0.146 0.000 2.361 242 G HA2 0.434 4.392 3.960 -0.003 0.000 0.260 242 G HA3 0.434 4.392 3.960 -0.003 0.000 0.260 242 G C -0.883 174.191 174.900 0.291 0.000 1.261 242 G CA -0.156 45.157 45.100 0.355 0.000 0.897 242 G HN 0.532 nan 8.290 nan 0.000 0.499 243 F N 4.482 124.527 119.950 0.159 0.000 2.434 243 F HA 0.333 4.858 4.527 -0.003 0.000 0.355 243 F C -1.785 174.111 175.800 0.160 0.000 1.115 243 F CA -2.161 55.792 58.000 -0.078 0.000 1.010 243 F CB 3.009 41.693 39.000 -0.526 0.000 1.234 243 F HN 0.285 nan 8.300 nan 0.000 0.439 244 P HA 0.163 nan 4.420 nan 0.000 0.281 244 P C -0.500 176.859 177.300 0.098 0.000 1.252 244 P CA -0.235 62.858 63.100 -0.012 0.000 0.778 244 P CB 1.781 33.174 31.700 -0.511 0.000 0.895 245 A N 4.009 126.897 122.820 0.113 0.000 2.797 245 A HA 0.419 4.737 4.320 -0.003 0.000 0.287 245 A C -0.267 177.384 177.584 0.111 0.000 1.369 245 A CA -0.289 51.814 52.037 0.109 0.000 0.968 245 A CB -1.017 18.069 19.000 0.143 0.000 1.069 245 A HN 0.648 nan 8.150 nan 0.000 0.571 246 Y N -4.738 115.547 120.300 -0.025 0.000 2.725 246 Y HA 0.751 5.299 4.550 -0.003 0.000 0.333 246 Y C -0.007 175.869 175.900 -0.041 0.000 1.242 246 Y CA -0.966 57.076 58.100 -0.098 0.000 1.059 246 Y CB 0.356 38.666 38.460 -0.250 0.000 1.306 246 Y HN 0.207 nan 8.280 nan 0.000 0.454 247 G N -0.328 108.506 108.800 0.057 0.000 2.818 247 G HA2 0.565 4.523 3.960 -0.003 0.000 0.286 247 G HA3 0.565 4.523 3.960 -0.003 0.000 0.286 247 G C -2.077 172.808 174.900 -0.025 0.000 1.364 247 G CA -0.973 44.152 45.100 0.042 0.000 0.938 247 G HN 0.748 nan 8.290 nan 0.000 0.490 248 H N -0.410 118.827 119.070 0.280 0.000 2.492 248 H HA 0.610 5.164 4.556 -0.003 0.000 0.345 248 H C -0.104 175.361 175.328 0.229 0.000 1.136 248 H CA -0.149 56.012 56.048 0.190 0.000 1.202 248 H CB 2.021 31.877 29.762 0.155 0.000 1.524 248 H HN 0.672 nan 8.280 nan 0.000 0.506 249 T N 0.103 114.749 114.554 0.152 0.000 2.888 249 T HA 0.696 5.045 4.350 -0.003 0.000 0.284 249 T C -0.622 174.080 174.700 0.004 0.000 1.017 249 T CA -0.635 61.578 62.100 0.188 0.000 1.022 249 T CB 0.924 69.807 68.868 0.026 0.000 1.013 249 T HN 0.215 nan 8.240 nan 0.000 0.465 250 F N 0.644 120.724 119.950 0.217 0.000 2.599 250 F HA 0.611 5.136 4.527 -0.003 0.000 0.311 250 F C -0.447 175.428 175.800 0.125 0.000 1.076 250 F CA -1.795 56.285 58.000 0.135 0.000 0.937 250 F CB 1.610 40.660 39.000 0.082 0.000 1.282 250 F HN 0.398 nan 8.300 nan 0.000 0.460 251 I N 3.481 124.198 120.570 0.245 0.000 2.321 251 I HA 0.240 4.409 4.170 -0.003 0.000 0.291 251 I C -0.437 175.744 176.117 0.106 0.000 0.998 251 I CA -0.708 60.688 61.300 0.160 0.000 1.227 251 I CB 1.045 39.099 38.000 0.090 0.000 1.368 251 I HN 0.289 nan 8.210 nan 0.000 0.466 252 L N 5.316 126.595 121.223 0.094 0.000 2.416 252 L HA 0.155 4.493 4.340 -0.003 0.000 0.272 252 L C 1.635 178.494 176.870 -0.019 0.000 1.161 252 L CA 0.778 55.617 54.840 -0.002 0.000 0.845 252 L CB 0.861 42.927 42.059 0.012 0.000 1.119 252 L HN 0.604 nan 8.230 nan 0.000 0.464 253 S N 0.934 116.594 115.700 -0.067 0.000 2.387 253 S HA -0.056 4.412 4.470 -0.003 0.000 0.226 253 S C 0.405 174.979 174.600 -0.044 0.000 1.026 253 S CA 0.899 59.062 58.200 -0.061 0.000 0.972 253 S CB -0.046 63.097 63.200 -0.096 0.000 0.814 253 S HN 0.711 nan 8.310 nan 0.000 0.477 254 D N 0.124 120.493 120.400 -0.053 0.000 2.542 254 D HA 0.239 4.877 4.640 -0.003 0.000 0.252 254 D C -2.254 174.026 176.300 -0.034 0.000 1.222 254 D CA -2.091 51.886 54.000 -0.038 0.000 0.895 254 D CB 1.886 42.656 40.800 -0.050 0.000 1.207 254 D HN -0.057 nan 8.370 nan 0.000 0.558 255 P HA -0.055 nan 4.420 nan 0.000 0.229 255 P C 0.747 178.038 177.300 -0.016 0.000 1.150 255 P CA 0.457 63.566 63.100 0.017 0.000 0.765 255 P CB 0.494 32.229 31.700 0.058 0.000 0.783 256 S N -0.781 114.903 115.700 -0.027 0.000 2.524 256 S HA 0.086 4.555 4.470 -0.003 0.000 0.216 256 S C 0.811 175.372 174.600 -0.065 0.000 0.987 256 S CA 0.296 58.478 58.200 -0.030 0.000 0.909 256 S CB -0.052 63.141 63.200 -0.012 0.000 0.781 256 S HN 0.260 nan 8.310 nan 0.000 0.521 257 K N 2.450 122.793 120.400 -0.095 0.000 2.414 257 K HA 0.243 4.561 4.320 -0.003 0.000 0.251 257 K C 0.106 176.597 176.600 -0.183 0.000 1.037 257 K CA -0.098 56.114 56.287 -0.125 0.000 0.980 257 K CB 0.977 33.404 32.500 -0.123 0.000 1.280 257 K HN 0.173 nan 8.250 nan 0.000 0.451 258 T N -1.888 112.550 114.554 -0.194 0.000 3.145 258 T HA 0.189 4.538 4.350 -0.003 0.000 0.281 258 T C 0.814 175.524 174.700 0.017 0.000 1.003 258 T CA -0.555 61.418 62.100 -0.211 0.000 0.901 258 T CB 0.598 69.030 68.868 -0.726 0.000 1.112 258 T HN 0.406 nan 8.240 nan 0.000 0.535 259 G N 1.375 110.128 108.800 -0.079 0.000 2.525 259 G HA2 0.578 4.536 3.960 -0.003 0.000 0.287 259 G HA3 0.578 4.536 3.960 -0.003 0.000 0.287 259 G C -0.205 174.505 174.900 -0.316 0.000 1.350 259 G CA -0.987 44.087 45.100 -0.043 0.000 1.039 259 G HN 0.342 nan 8.290 nan 0.000 0.513 260 I N 0.986 121.429 120.570 -0.212 0.000 2.556 260 I HA 0.275 4.443 4.170 -0.003 0.000 0.284 260 I C 1.530 177.429 176.117 -0.363 0.000 1.114 260 I CA 1.577 62.713 61.300 -0.273 0.000 1.418 260 I CB 0.195 38.204 38.000 0.015 0.000 1.394 260 I HN 1.012 nan 8.210 nan 0.000 0.552 261 G N 4.750 113.264 108.800 -0.475 0.000 2.141 261 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.242 261 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.242 261 G C 0.471 175.178 174.900 -0.321 0.000 0.982 261 G CA 0.089 44.934 45.100 -0.425 0.000 0.662 261 G HN 1.008 nan 8.290 nan 0.000 0.527 262 A N 1.163 123.732 122.820 -0.417 0.000 2.425 262 A HA 0.682 5.001 4.320 -0.003 0.000 0.249 262 A C -1.121 176.327 177.584 -0.227 0.000 1.084 262 A CA -0.680 51.165 52.037 -0.319 0.000 0.781 262 A CB 0.423 19.168 19.000 -0.426 0.000 1.019 262 A HN 0.280 nan 8.150 nan 0.000 0.490 263 P HA 0.164 nan 4.420 nan 0.000 0.268 263 P C -0.127 177.006 177.300 -0.278 0.000 1.205 263 P CA 0.394 63.326 63.100 -0.281 0.000 0.771 263 P CB 0.723 32.293 31.700 -0.217 0.000 0.858 264 T N -0.480 113.894 114.554 -0.300 0.000 2.916 264 T HA 0.551 4.900 4.350 -0.003 0.000 0.292 264 T C 1.005 175.635 174.700 -0.116 0.000 1.064 264 T CA -0.795 61.216 62.100 -0.148 0.000 1.011 264 T CB 1.197 70.053 68.868 -0.020 0.000 1.152 264 T HN 0.233 nan 8.240 nan 0.000 0.510 265 I N 0.526 121.070 120.570 -0.043 0.000 3.172 265 I HA 0.221 4.389 4.170 -0.003 0.000 0.278 265 I C 1.040 177.144 176.117 -0.022 0.000 1.174 265 I CA 0.078 61.354 61.300 -0.040 0.000 1.445 265 I CB 0.338 38.327 38.000 -0.019 0.000 1.175 265 I HN 0.939 nan 8.210 nan 0.000 0.447 266 S N -0.540 115.163 115.700 0.005 0.000 2.669 266 S HA 0.243 4.712 4.470 -0.003 0.000 0.266 266 S C -0.248 174.338 174.600 -0.022 0.000 1.149 266 S CA -0.690 57.502 58.200 -0.013 0.000 0.842 266 S CB 0.780 63.972 63.200 -0.012 0.000 1.160 266 S HN 0.143 nan 8.310 nan 0.000 0.487 267 T N -0.179 114.331 114.554 -0.073 0.000 2.860 267 T HA 0.600 4.948 4.350 -0.003 0.000 0.299 267 T C 0.898 175.573 174.700 -0.042 0.000 1.045 267 T CA -0.026 62.000 62.100 -0.123 0.000 1.071 267 T CB -0.056 68.741 68.868 -0.118 0.000 0.985 267 T HN 1.303 nan 8.240 nan 0.000 0.537 268 G N 1.109 109.889 108.800 -0.033 0.000 2.562 268 G HA2 0.562 4.520 3.960 -0.003 0.000 0.275 268 G HA3 0.562 4.520 3.960 -0.003 0.000 0.275 268 G C -2.527 172.363 174.900 -0.016 0.000 1.196 268 G CA -1.706 43.399 45.100 0.007 0.000 0.908 268 G HN 0.724 nan 8.290 nan 0.000 0.524 269 P HA 0.184 nan 4.420 nan 0.000 0.271 269 P C -2.451 174.828 177.300 -0.034 0.000 1.218 269 P CA -0.997 62.094 63.100 -0.015 0.000 0.780 269 P CB 0.673 32.374 31.700 0.001 0.000 0.901 270 P HA 0.049 nan 4.420 nan 0.000 0.269 270 P C 0.534 177.805 177.300 -0.048 0.000 1.209 270 P CA 0.331 63.407 63.100 -0.041 0.000 0.776 270 P CB 0.317 31.999 31.700 -0.030 0.000 0.876 271 G N 2.013 110.777 108.800 -0.059 0.000 2.569 271 G HA2 0.030 3.988 3.960 -0.003 0.000 0.249 271 G HA3 0.030 3.988 3.960 -0.003 0.000 0.249 271 G C 0.914 175.782 174.900 -0.053 0.000 1.216 271 G CA -0.419 44.649 45.100 -0.054 0.000 0.845 271 G HN 0.499 nan 8.290 nan 0.000 0.568 272 K N 0.329 120.677 120.400 -0.087 0.000 2.147 272 K HA -0.124 4.195 4.320 -0.003 0.000 0.205 272 K C 1.479 177.870 176.600 -0.349 0.000 1.049 272 K CA 1.582 57.715 56.287 -0.258 0.000 0.936 272 K CB -0.192 32.061 32.500 -0.412 0.000 0.722 272 K HN 0.676 nan 8.250 nan 0.000 0.446 273 Y N -0.911 119.435 120.300 0.078 0.000 2.464 273 Y HA 0.031 4.579 4.550 -0.003 0.000 0.288 273 Y C 2.528 178.471 175.900 0.071 0.000 1.133 273 Y CA 1.187 59.357 58.100 0.117 0.000 1.223 273 Y CB -0.409 38.199 38.460 0.246 0.000 1.187 273 Y HN 0.019 nan 8.280 nan 0.000 0.539 274 T N -1.188 113.447 114.554 0.135 0.000 3.067 274 T HA -0.047 4.301 4.350 -0.003 0.000 0.261 274 T C 0.315 175.036 174.700 0.035 0.000 1.110 274 T CA 0.892 63.025 62.100 0.055 0.000 1.113 274 T CB -0.626 68.202 68.868 -0.067 0.000 0.917 274 T HN 0.316 nan 8.240 nan 0.000 0.499 275 D N 1.578 121.985 120.400 0.013 0.000 2.697 275 D HA -0.170 4.468 4.640 -0.003 0.000 0.235 275 D C -0.257 176.036 176.300 -0.011 0.000 1.167 275 D CA 0.863 54.862 54.000 -0.001 0.000 0.656 275 D CB -1.111 39.699 40.800 0.015 0.000 1.025 275 D HN 0.773 nan 8.370 nan 0.000 0.419 276 E N 0.096 120.279 120.200 -0.028 0.000 2.302 276 E HA 0.315 4.663 4.350 -0.003 0.000 0.263 276 E C -0.925 175.655 176.600 -0.034 0.000 0.897 276 E CA -0.682 55.699 56.400 -0.031 0.000 0.809 276 E CB 1.042 30.716 29.700 -0.043 0.000 1.270 276 E HN 0.091 nan 8.360 nan 0.000 0.410 277 S N 2.788 118.471 115.700 -0.028 0.000 2.546 277 S HA 0.313 4.782 4.470 -0.003 0.000 0.290 277 S C 1.147 175.726 174.600 -0.035 0.000 1.290 277 S CA 1.663 59.843 58.200 -0.033 0.000 1.069 277 S CB 0.253 63.436 63.200 -0.029 0.000 0.846 277 S HN 0.984 nan 8.310 nan 0.000 0.495 278 G N 2.957 111.732 108.800 -0.040 0.000 2.175 278 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 278 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 278 G C -0.198 174.764 174.900 0.104 0.000 0.982 278 G CA 0.283 45.362 45.100 -0.034 0.000 0.641 278 G HN 1.038 nan 8.290 nan 0.000 0.527 279 L N -0.003 121.237 121.223 0.028 0.000 2.388 279 L HA 0.900 5.238 4.340 -0.003 0.000 0.264 279 L C -1.033 175.779 176.870 -0.097 0.000 0.998 279 L CA -1.226 53.600 54.840 -0.024 0.000 0.817 279 L CB 1.834 43.834 42.059 -0.099 0.000 1.338 279 L HN 0.076 nan 8.230 nan 0.000 0.414 280 L N 3.780 124.931 121.223 -0.119 0.000 2.464 280 L HA 0.665 5.003 4.340 -0.003 0.000 0.266 280 L C -0.112 176.635 176.870 -0.206 0.000 0.965 280 L CA -0.691 54.035 54.840 -0.190 0.000 0.833 280 L CB 2.050 43.968 42.059 -0.235 0.000 1.296 280 L HN 0.800 nan 8.230 nan 0.000 0.405 281 A N 1.284 123.881 122.820 -0.371 0.000 2.406 281 A HA 0.060 4.378 4.320 -0.003 0.000 0.243 281 A C 0.533 177.882 177.584 -0.392 0.000 1.082 281 A CA 0.202 51.962 52.037 -0.462 0.000 0.786 281 A CB 0.048 18.410 19.000 -1.063 0.000 1.029 281 A HN 0.780 nan 8.150 nan 0.000 0.495 282 Y N 1.739 121.857 120.300 -0.303 0.000 2.151 282 Y HA -0.353 4.195 4.550 -0.003 0.000 0.284 282 Y C 2.003 177.754 175.900 -0.247 0.000 1.166 282 Y CA 2.879 60.852 58.100 -0.212 0.000 1.163 282 Y CB -0.759 37.628 38.460 -0.122 0.000 0.974 282 Y HN 0.827 nan 8.280 nan 0.000 0.511 283 Y N -0.933 119.110 120.300 -0.428 0.000 2.333 283 Y HA -0.043 4.506 4.550 -0.002 0.000 0.290 283 Y C 1.912 177.497 175.900 -0.525 0.000 1.144 283 Y CA 1.263 58.975 58.100 -0.647 0.000 1.228 283 Y CB -1.205 36.661 38.460 -0.991 0.000 0.985 283 Y HN 0.175 nan 8.280 nan 0.000 0.542 284 E N 0.540 120.395 120.200 -0.575 0.000 2.152 284 E HA -0.077 4.271 4.350 -0.003 0.000 0.192 284 E C 2.193 178.670 176.600 -0.205 0.000 0.983 284 E CA 1.098 57.339 56.400 -0.264 0.000 0.818 284 E CB -0.055 29.454 29.700 -0.318 0.000 0.758 284 E HN 0.395 nan 8.360 nan 0.000 0.467 285 V N 0.675 120.379 119.914 -0.350 0.000 2.427 285 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 285 V C 2.307 178.230 176.094 -0.284 0.000 1.051 285 V CA 1.293 63.372 62.300 -0.368 0.000 1.048 285 V CB -0.409 31.032 31.823 -0.636 0.000 0.666 285 V HN 0.477 nan 8.190 nan 0.000 0.456 286 c N -0.139 118.231 118.600 -0.383 0.000 2.413 286 c HA -0.172 4.396 4.570 -0.003 0.000 0.276 286 c C 2.979 177.024 174.090 -0.074 0.000 1.248 286 c CA 1.742 57.913 56.329 -0.264 0.000 1.742 286 c CB -1.286 41.032 42.510 -0.319 0.000 2.017 286 c HN 0.622 nan 8.230 nan 0.000 0.481 287 T N 0.793 115.362 114.554 0.025 0.000 2.708 287 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 287 T C 1.517 176.277 174.700 0.100 0.000 1.037 287 T CA 1.584 63.745 62.100 0.101 0.000 1.146 287 T CB -0.464 68.528 68.868 0.206 0.000 0.865 287 T HN 0.483 nan 8.240 nan 0.000 0.435 288 F N 1.758 121.658 119.950 -0.083 0.000 2.091 288 F HA -0.081 4.444 4.527 -0.003 0.000 0.299 288 F C 1.934 177.677 175.800 -0.095 0.000 1.103 288 F CA 1.099 59.046 58.000 -0.089 0.000 1.228 288 F CB -0.594 38.326 39.000 -0.134 0.000 0.984 288 F HN 0.076 nan 8.300 nan 0.000 0.477 289 L N -0.410 120.770 121.223 -0.072 0.000 2.027 289 L HA -0.232 4.106 4.340 -0.003 0.000 0.206 289 L C 2.157 178.952 176.870 -0.125 0.000 1.074 289 L CA 1.711 56.459 54.840 -0.154 0.000 0.745 289 L CB -0.920 41.088 42.059 -0.086 0.000 0.898 289 L HN 0.106 nan 8.230 nan 0.000 0.433 290 N N 0.073 118.734 118.700 -0.064 0.000 2.205 290 N HA -0.186 4.553 4.740 -0.003 0.000 0.186 290 N C 1.280 176.757 175.510 -0.056 0.000 1.015 290 N CA 1.007 54.034 53.050 -0.037 0.000 0.862 290 N CB 0.064 38.554 38.487 0.005 0.000 0.986 290 N HN 0.326 nan 8.380 nan 0.000 0.429 291 E N -1.294 118.863 120.200 -0.072 0.000 2.445 291 E HA 0.164 4.513 4.350 -0.003 0.000 0.189 291 E C 0.653 177.171 176.600 -0.136 0.000 1.069 291 E CA 0.233 56.588 56.400 -0.076 0.000 0.871 291 E CB 0.271 29.953 29.700 -0.031 0.000 0.991 291 E HN 0.455 nan 8.360 nan 0.000 0.481 292 G N 0.787 109.478 108.800 -0.183 0.000 2.192 292 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.193 292 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.193 292 G C 0.405 175.118 174.900 -0.312 0.000 0.999 292 G CA -0.260 44.717 45.100 -0.205 0.000 0.659 292 G HN 0.417 nan 8.290 nan 0.000 0.503 293 A N 0.644 123.161 122.820 -0.506 0.000 2.498 293 A HA 0.584 4.902 4.320 -0.003 0.000 0.239 293 A C 0.818 178.130 177.584 -0.454 0.000 1.068 293 A CA 1.299 52.948 52.037 -0.648 0.000 0.766 293 A CB 0.188 18.478 19.000 -1.183 0.000 1.003 293 A HN 0.771 nan 8.150 nan 0.000 0.497 294 T N 2.357 116.573 114.554 -0.564 0.000 2.814 294 T HA 0.267 4.615 4.350 -0.003 0.000 0.297 294 T C 0.148 174.571 174.700 -0.462 0.000 0.956 294 T CA 0.170 61.939 62.100 -0.553 0.000 1.123 294 T CB 0.281 68.628 68.868 -0.869 0.000 0.902 294 T HN 0.686 nan 8.240 nan 0.000 0.528 295 E N 2.709 122.759 120.200 -0.250 0.000 2.175 295 E HA 0.531 4.879 4.350 -0.003 0.000 0.278 295 E C -0.961 175.541 176.600 -0.164 0.000 0.969 295 E CA -0.748 55.566 56.400 -0.143 0.000 0.796 295 E CB 1.155 30.838 29.700 -0.028 0.000 1.104 295 E HN 0.434 nan 8.360 nan 0.000 0.395 296 V N 4.714 124.450 119.914 -0.297 0.000 2.876 296 V HA 0.506 4.624 4.120 -0.003 0.000 0.312 296 V C -1.582 174.352 176.094 -0.267 0.000 1.085 296 V CA -0.818 61.292 62.300 -0.317 0.000 0.945 296 V CB 1.781 33.339 31.823 -0.442 0.000 1.017 296 V HN 0.848 nan 8.190 nan 0.000 0.428 297 W N 4.936 126.104 121.300 -0.220 0.000 2.335 297 W HA 0.489 5.147 4.660 -0.003 0.000 0.307 297 W C -1.028 175.471 176.519 -0.034 0.000 1.117 297 W CA -0.222 57.051 57.345 -0.121 0.000 1.228 297 W CB 1.664 31.088 29.460 -0.059 0.000 1.240 297 W HN 0.882 nan 8.180 nan 0.000 0.468 298 D N 4.511 124.538 120.400 -0.621 0.000 2.456 298 D HA 0.366 5.005 4.640 -0.003 0.000 0.219 298 D C 1.149 177.121 176.300 -0.546 0.000 1.126 298 D CA 0.191 53.995 54.000 -0.327 0.000 0.890 298 D CB 1.348 42.119 40.800 -0.049 0.000 1.025 298 D HN 0.388 nan 8.370 nan 0.000 0.511 299 A N 5.005 127.695 122.820 -0.217 0.000 1.908 299 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 299 A C -0.381 177.216 177.584 0.023 0.000 1.181 299 A CA 0.939 52.995 52.037 0.030 0.000 0.627 299 A CB -1.137 18.001 19.000 0.230 0.000 0.818 299 A HN 0.516 nan 8.150 nan 0.000 0.445 300 P HA -0.152 nan 4.420 nan 0.000 0.218 300 P C 1.170 178.496 177.300 0.044 0.000 1.148 300 P CA 1.368 64.466 63.100 -0.003 0.000 0.822 300 P CB -0.008 31.655 31.700 -0.061 0.000 0.784 301 Q N -1.578 118.200 119.800 -0.037 0.000 2.281 301 Q HA 0.056 4.394 4.340 -0.003 0.000 0.215 301 Q C -0.286 175.621 176.000 -0.155 0.000 0.867 301 Q CA -0.066 55.706 55.803 -0.052 0.000 0.940 301 Q CB 0.340 29.029 28.738 -0.081 0.000 1.111 301 Q HN 0.104 nan 8.270 nan 0.000 0.513 302 E N 0.189 120.257 120.200 -0.219 0.000 2.297 302 E HA -0.156 4.192 4.350 -0.003 0.000 0.228 302 E C -0.667 175.592 176.600 -0.567 0.000 1.213 302 E CA 0.958 57.211 56.400 -0.245 0.000 0.712 302 E CB -2.225 27.546 29.700 0.118 0.000 1.202 302 E HN 0.297 nan 8.360 nan 0.000 0.376 303 V N -4.031 115.281 119.914 -1.004 0.000 3.147 303 V HA 0.821 4.939 4.120 -0.003 0.000 0.306 303 V C -2.634 172.901 176.094 -0.931 0.000 1.209 303 V CA -2.147 59.680 62.300 -0.789 0.000 1.023 303 V CB 2.878 34.492 31.823 -0.349 0.000 1.059 303 V HN -0.101 nan 8.190 nan 0.000 0.435 304 P HA 0.596 nan 4.420 nan 0.000 0.283 304 P C -1.918 175.134 177.300 -0.413 0.000 1.271 304 P CA -0.324 62.505 63.100 -0.452 0.000 0.841 304 P CB 1.621 33.074 31.700 -0.412 0.000 1.122 305 Y N -2.104 118.032 120.300 -0.273 0.000 2.625 305 Y HA 0.849 5.397 4.550 -0.003 0.000 0.338 305 Y C -1.815 174.060 175.900 -0.041 0.000 1.123 305 Y CA -1.478 56.453 58.100 -0.281 0.000 1.046 305 Y CB 0.901 38.935 38.460 -0.710 0.000 1.299 305 Y HN 0.651 nan 8.280 nan 0.000 0.464 306 A N 1.748 124.642 122.820 0.124 0.000 2.572 306 A HA 0.828 5.146 4.320 -0.003 0.000 0.295 306 A C -2.162 175.569 177.584 0.245 0.000 1.072 306 A CA -0.782 51.326 52.037 0.117 0.000 0.691 306 A CB 1.384 20.498 19.000 0.190 0.000 1.291 306 A HN 1.347 nan 8.150 nan 0.000 0.404 307 Y N -0.956 119.440 120.300 0.160 0.000 2.571 307 Y HA 0.836 5.385 4.550 -0.003 0.000 0.341 307 Y C -0.899 175.059 175.900 0.097 0.000 1.076 307 Y CA -1.023 57.240 58.100 0.273 0.000 1.029 307 Y CB 1.625 40.292 38.460 0.345 0.000 1.308 307 Y HN 0.511 nan 8.280 nan 0.000 0.461 308 Q N 2.255 122.261 119.800 0.343 0.000 2.275 308 Q HA 0.472 4.810 4.340 -0.003 0.000 0.258 308 Q C 0.373 176.533 176.000 0.267 0.000 0.960 308 Q CA 0.236 56.108 55.803 0.115 0.000 0.801 308 Q CB 1.938 30.586 28.738 -0.150 0.000 1.302 308 Q HN 1.277 nan 8.270 nan 0.000 0.433 309 G N 4.285 113.222 108.800 0.228 0.000 2.622 309 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.307 309 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.307 309 G C 0.354 175.391 174.900 0.228 0.000 1.226 309 G CA 0.753 45.969 45.100 0.194 0.000 0.997 309 G HN 0.750 nan 8.290 nan 0.000 0.551 310 N N 1.708 120.525 118.700 0.195 0.000 2.276 310 N HA 0.180 4.918 4.740 -0.003 0.000 0.212 310 N C 0.339 175.996 175.510 0.247 0.000 1.127 310 N CA 1.052 54.212 53.050 0.184 0.000 0.834 310 N CB 0.599 39.156 38.487 0.116 0.000 1.014 310 N HN 0.873 nan 8.380 nan 0.000 0.491 311 E N -0.007 120.395 120.200 0.337 0.000 2.166 311 E HA 0.289 4.637 4.350 -0.003 0.000 0.275 311 E C -1.748 175.195 176.600 0.572 0.000 0.941 311 E CA -0.828 55.804 56.400 0.387 0.000 0.784 311 E CB 1.035 30.931 29.700 0.326 0.000 1.115 311 E HN 0.325 nan 8.360 nan 0.000 0.399 312 W N 4.890 126.376 121.300 0.310 0.000 2.785 312 W HA 0.518 5.177 4.660 -0.003 0.000 0.333 312 W C -1.811 174.917 176.519 0.348 0.000 1.062 312 W CA -0.503 57.056 57.345 0.356 0.000 1.233 312 W CB 1.474 31.046 29.460 0.187 0.000 1.413 312 W HN 0.264 nan 8.180 nan 0.000 0.489 313 V N 5.028 125.038 119.914 0.159 0.000 2.638 313 V HA 0.733 4.851 4.120 -0.003 0.000 0.306 313 V C 0.167 176.216 176.094 -0.075 0.000 1.052 313 V CA -0.837 61.557 62.300 0.157 0.000 0.885 313 V CB 1.472 33.267 31.823 -0.047 0.000 0.999 313 V HN 0.735 nan 8.190 nan 0.000 0.424 314 G N 3.604 112.551 108.800 0.246 0.000 2.370 314 G HA2 0.706 4.665 3.960 -0.003 0.000 0.317 314 G HA3 0.706 4.665 3.960 -0.003 0.000 0.317 314 G C -1.101 174.004 174.900 0.341 0.000 1.162 314 G CA -0.325 44.901 45.100 0.210 0.000 0.922 314 G HN 0.882 nan 8.290 nan 0.000 0.454 315 Y N -0.617 119.712 120.300 0.049 0.000 2.974 315 Y HA 0.727 5.275 4.550 -0.003 0.000 0.310 315 Y C -1.149 174.779 175.900 0.047 0.000 1.551 315 Y CA -1.475 56.647 58.100 0.036 0.000 1.084 315 Y CB 1.187 39.680 38.460 0.056 0.000 1.446 315 Y HN 0.319 nan 8.280 nan 0.000 0.472 316 D N 0.616 121.056 120.400 0.067 0.000 2.619 316 D HA 0.317 4.955 4.640 -0.003 0.000 0.241 316 D C -1.359 174.932 176.300 -0.015 0.000 1.087 316 D CA -0.518 53.485 54.000 0.006 0.000 0.851 316 D CB 2.490 43.424 40.800 0.223 0.000 1.474 316 D HN 0.814 nan 8.370 nan 0.000 0.478 317 N N -1.209 117.466 118.700 -0.041 0.000 3.283 317 N HA 0.313 5.051 4.740 -0.003 0.000 0.338 317 N C 0.743 176.158 175.510 -0.159 0.000 1.517 317 N CA -0.711 52.288 53.050 -0.086 0.000 0.733 317 N CB 1.081 39.713 38.487 0.242 0.000 1.797 317 N HN -0.025 nan 8.380 nan 0.000 0.637 318 V N 0.330 120.184 119.914 -0.100 0.000 2.343 318 V HA -0.198 3.921 4.120 -0.003 0.000 0.247 318 V C 2.769 178.907 176.094 0.073 0.000 1.051 318 V CA 1.814 64.088 62.300 -0.044 0.000 1.036 318 V CB -0.977 30.840 31.823 -0.009 0.000 0.654 318 V HN 0.676 nan 8.190 nan 0.000 0.451 319 R N 0.627 121.157 120.500 0.050 0.000 2.081 319 R HA -0.174 4.164 4.340 -0.003 0.000 0.235 319 R C 2.605 179.035 176.300 0.216 0.000 1.131 319 R CA 1.971 58.076 56.100 0.007 0.000 0.960 319 R CB -0.332 29.773 30.300 -0.324 0.000 0.856 319 R HN 0.686 nan 8.270 nan 0.000 0.436 320 S N -0.452 115.489 115.700 0.401 0.000 2.383 320 S HA -0.119 4.349 4.470 -0.003 0.000 0.227 320 S C 1.957 176.801 174.600 0.408 0.000 1.026 320 S CA 0.894 59.364 58.200 0.450 0.000 0.981 320 S CB -0.664 62.727 63.200 0.319 0.000 0.818 320 S HN 0.392 nan 8.310 nan 0.000 0.472 321 F N 2.147 122.198 119.950 0.168 0.000 2.171 321 F HA -0.004 4.521 4.527 -0.003 0.000 0.300 321 F C 2.717 178.659 175.800 0.235 0.000 1.090 321 F CA 1.029 59.194 58.000 0.276 0.000 1.293 321 F CB -0.081 39.024 39.000 0.175 0.000 1.013 321 F HN 0.178 nan 8.300 nan 0.000 0.486 322 K N -0.214 120.377 120.400 0.317 0.000 2.026 322 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 322 K C 1.826 178.535 176.600 0.183 0.000 1.048 322 K CA 1.046 57.449 56.287 0.192 0.000 0.929 322 K CB -0.371 32.202 32.500 0.122 0.000 0.713 322 K HN 0.121 nan 8.250 nan 0.000 0.439 323 L N 1.784 123.125 121.223 0.198 0.000 2.083 323 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 323 L C 1.939 178.924 176.870 0.191 0.000 1.083 323 L CA 1.732 56.686 54.840 0.189 0.000 0.752 323 L CB -0.492 41.697 42.059 0.217 0.000 0.899 323 L HN 0.078 nan 8.230 nan 0.000 0.433 324 K N -1.062 119.440 120.400 0.170 0.000 2.148 324 K HA -0.057 4.261 4.320 -0.003 0.000 0.204 324 K C 2.114 178.929 176.600 0.358 0.000 1.050 324 K CA 1.111 57.484 56.287 0.143 0.000 0.942 324 K CB -0.209 32.214 32.500 -0.130 0.000 0.724 324 K HN 0.294 nan 8.250 nan 0.000 0.446 325 A N 1.176 124.184 122.820 0.313 0.000 1.902 325 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 325 A C 2.166 179.802 177.584 0.087 0.000 1.181 325 A CA 1.575 53.704 52.037 0.152 0.000 0.623 325 A CB -0.452 18.561 19.000 0.021 0.000 0.818 325 A HN 0.218 nan 8.150 nan 0.000 0.443 326 Q N -1.185 118.690 119.800 0.125 0.000 2.084 326 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 326 Q C 1.764 177.843 176.000 0.131 0.000 0.978 326 Q CA 2.144 58.006 55.803 0.098 0.000 0.844 326 Q CB -0.604 28.206 28.738 0.121 0.000 0.898 326 Q HN 0.752 nan 8.270 nan 0.000 0.426 327 W N 0.352 121.668 121.300 0.026 0.000 2.338 327 W HA -0.188 4.470 4.660 -0.003 0.000 0.304 327 W C 1.767 178.295 176.519 0.016 0.000 1.212 327 W CA 1.741 59.101 57.345 0.026 0.000 1.264 327 W CB -0.349 29.101 29.460 -0.016 0.000 1.142 327 W HN 0.307 nan 8.180 nan 0.000 0.512 328 L N 1.249 122.584 121.223 0.187 0.000 2.046 328 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 328 L C 2.365 179.130 176.870 -0.175 0.000 1.077 328 L CA 1.982 56.813 54.840 -0.014 0.000 0.747 328 L CB -0.585 41.575 42.059 0.167 0.000 0.896 328 L HN -0.052 nan 8.230 nan 0.000 0.432 329 K N -0.321 119.978 120.400 -0.169 0.000 2.057 329 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 329 K C 1.653 178.221 176.600 -0.054 0.000 1.050 329 K CA 1.530 57.746 56.287 -0.117 0.000 0.935 329 K CB -0.199 32.215 32.500 -0.143 0.000 0.715 329 K HN 0.375 nan 8.250 nan 0.000 0.439 330 D N 0.726 121.054 120.400 -0.121 0.000 2.218 330 D HA -0.104 4.534 4.640 -0.003 0.000 0.204 330 D C 1.074 177.246 176.300 -0.213 0.000 0.976 330 D CA 0.923 54.846 54.000 -0.130 0.000 0.853 330 D CB -0.129 40.597 40.800 -0.124 0.000 0.939 330 D HN 0.176 nan 8.370 nan 0.000 0.481 331 N N 0.443 118.917 118.700 -0.376 0.000 2.268 331 N HA 0.018 4.756 4.740 -0.003 0.000 0.204 331 N C -0.568 174.824 175.510 -0.195 0.000 1.124 331 N CA -0.046 52.766 53.050 -0.396 0.000 0.838 331 N CB 0.196 38.182 38.487 -0.835 0.000 0.994 331 N HN 0.167 nan 8.380 nan 0.000 0.489 332 N N 0.634 119.286 118.700 -0.081 0.000 2.727 332 N HA -0.172 4.566 4.740 -0.003 0.000 0.249 332 N C -0.780 174.761 175.510 0.051 0.000 1.048 332 N CA 0.215 53.279 53.050 0.025 0.000 0.714 332 N CB -1.151 37.337 38.487 0.001 0.000 0.959 332 N HN 0.290 nan 8.380 nan 0.000 0.544 333 L N -1.210 120.053 121.223 0.066 0.000 2.454 333 L HA 0.387 4.725 4.340 -0.003 0.000 0.256 333 L C 2.001 178.996 176.870 0.207 0.000 1.136 333 L CA -0.180 54.718 54.840 0.096 0.000 0.804 333 L CB 0.452 42.547 42.059 0.060 0.000 1.181 333 L HN 0.243 nan 8.230 nan 0.000 0.469 334 G N -0.746 108.162 108.800 0.180 0.000 2.484 334 G HA2 0.373 4.331 3.960 -0.003 0.000 0.218 334 G HA3 0.373 4.331 3.960 -0.003 0.000 0.218 334 G C 0.532 175.572 174.900 0.234 0.000 1.130 334 G CA 0.770 46.001 45.100 0.217 0.000 0.784 334 G HN 0.939 nan 8.290 nan 0.000 0.543 335 G N -1.619 107.285 108.800 0.174 0.000 2.356 335 G HA2 0.578 4.537 3.960 -0.003 0.000 0.266 335 G HA3 0.578 4.537 3.960 -0.003 0.000 0.266 335 G C -1.432 173.488 174.900 0.034 0.000 1.312 335 G CA -0.059 45.096 45.100 0.091 0.000 0.922 335 G HN 1.133 nan 8.290 nan 0.000 0.480 336 A N -1.640 121.149 122.820 -0.053 0.000 2.515 336 A HA 0.952 5.270 4.320 -0.003 0.000 0.296 336 A C -1.201 176.366 177.584 -0.028 0.000 1.094 336 A CA -0.130 51.877 52.037 -0.050 0.000 0.718 336 A CB 2.035 20.729 19.000 -0.511 0.000 1.307 336 A HN 2.150 nan 8.150 nan 0.000 0.408 337 V N 1.802 121.790 119.914 0.124 0.000 2.577 337 V HA 0.564 4.682 4.120 -0.003 0.000 0.303 337 V C -1.080 175.209 176.094 0.326 0.000 1.042 337 V CA -0.462 61.943 62.300 0.175 0.000 0.872 337 V CB 1.677 33.626 31.823 0.210 0.000 0.998 337 V HN 0.809 nan 8.190 nan 0.000 0.423 338 V N 7.626 127.717 119.914 0.294 0.000 2.432 338 V HA 0.339 4.457 4.120 -0.003 0.000 0.271 338 V C -0.258 176.158 176.094 0.536 0.000 1.046 338 V CA -0.269 62.260 62.300 0.382 0.000 0.945 338 V CB 1.259 33.257 31.823 0.292 0.000 0.992 338 V HN 0.906 nan 8.190 nan 0.000 0.471 339 W N 9.833 131.283 121.300 0.251 0.000 2.393 339 W HA 0.496 5.154 4.660 -0.003 0.000 0.315 339 W C -3.067 173.523 176.519 0.119 0.000 1.009 339 W CA -2.129 55.278 57.345 0.102 0.000 1.313 339 W CB 2.650 32.007 29.460 -0.173 0.000 1.269 339 W HN 0.402 nan 8.180 nan 0.000 0.420 340 P HA 0.116 nan 4.420 nan 0.000 0.298 340 P C 0.264 177.571 177.300 0.011 0.000 1.334 340 P CA -0.528 62.434 63.100 -0.230 0.000 0.942 340 P CB 3.051 34.318 31.700 -0.722 0.000 1.162 341 L N 2.877 124.192 121.223 0.152 0.000 2.127 341 L HA -0.193 4.145 4.340 -0.003 0.000 0.211 341 L C 1.375 178.350 176.870 0.175 0.000 1.089 341 L CA 2.424 57.394 54.840 0.217 0.000 0.757 341 L CB -1.436 40.791 42.059 0.279 0.000 0.899 341 L HN 0.375 nan 8.230 nan 0.000 0.434 342 D N -2.011 118.432 120.400 0.073 0.000 2.392 342 D HA -0.218 4.420 4.640 -0.003 0.000 0.228 342 D C 1.680 178.019 176.300 0.064 0.000 1.003 342 D CA 1.033 55.022 54.000 -0.018 0.000 0.917 342 D CB -0.309 40.457 40.800 -0.057 0.000 0.890 342 D HN 0.429 nan 8.370 nan 0.000 0.532 343 M N -0.237 119.399 119.600 0.059 0.000 2.382 343 M HA 0.120 4.598 4.480 -0.003 0.000 0.247 343 M C 0.452 176.862 176.300 0.183 0.000 1.104 343 M CA -0.314 55.034 55.300 0.080 0.000 1.030 343 M CB 0.449 32.987 32.600 -0.103 0.000 1.424 343 M HN -0.056 nan 8.290 nan 0.000 0.486 344 D N 1.357 121.882 120.400 0.209 0.000 2.371 344 D HA -0.031 4.607 4.640 -0.003 0.000 0.242 344 D C -0.494 175.889 176.300 0.140 0.000 1.218 344 D CA 0.217 54.345 54.000 0.214 0.000 0.945 344 D CB 0.797 41.754 40.800 0.261 0.000 1.137 344 D HN -0.082 nan 8.370 nan 0.000 0.464 345 D N 1.237 121.660 120.400 0.039 0.000 2.551 345 D HA 0.004 4.642 4.640 -0.003 0.000 0.223 345 D C 1.027 176.941 176.300 -0.643 0.000 1.144 345 D CA -0.326 53.486 54.000 -0.315 0.000 1.025 345 D CB -0.982 39.718 40.800 -0.166 0.000 1.085 345 D HN 0.350 nan 8.370 nan 0.000 0.506 346 F N 0.720 120.175 119.950 -0.825 0.000 2.202 346 F HA -0.131 4.393 4.527 -0.004 0.000 0.301 346 F C 2.024 177.117 175.800 -1.178 0.000 1.082 346 F CA 0.951 58.050 58.000 -1.502 0.000 1.313 346 F CB -0.948 37.112 39.000 -1.567 0.000 1.024 346 F HN 0.231 nan 8.300 nan 0.000 0.495 347 S N -0.689 114.205 115.700 -1.344 0.000 2.503 347 S HA 0.402 4.871 4.470 -0.003 0.000 0.217 347 S C 1.917 176.001 174.600 -0.861 0.000 0.999 347 S CA 0.309 57.916 58.200 -0.988 0.000 0.914 347 S CB -0.294 62.440 63.200 -0.775 0.000 0.782 347 S HN 1.005 nan 8.310 nan 0.000 0.520 348 G N 0.865 109.275 108.800 -0.650 0.000 2.184 348 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.264 348 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.264 348 G C 0.985 175.732 174.900 -0.254 0.000 0.975 348 G CA 0.591 45.507 45.100 -0.308 0.000 0.642 348 G HN 0.645 nan 8.290 nan 0.000 0.536 349 S N -0.464 115.039 115.700 -0.329 0.000 2.461 349 S HA 0.238 4.706 4.470 -0.003 0.000 0.228 349 S C 1.693 175.963 174.600 -0.550 0.000 1.005 349 S CA 1.282 59.268 58.200 -0.356 0.000 0.942 349 S CB -0.217 62.728 63.200 -0.424 0.000 0.776 349 S HN 0.437 nan 8.310 nan 0.000 0.514 350 F N 0.240 119.862 119.950 -0.547 0.000 2.374 350 F HA 0.142 4.667 4.527 -0.004 0.000 0.291 350 F C 2.083 177.505 175.800 -0.629 0.000 1.084 350 F CA 0.030 57.729 58.000 -0.502 0.000 1.413 350 F CB -0.328 38.455 39.000 -0.363 0.000 1.099 350 F HN 0.199 nan 8.300 nan 0.000 0.534 351 c N -1.949 116.417 118.600 -0.390 0.000 3.019 351 c HA 0.187 4.755 4.570 -0.003 0.000 0.295 351 c C 0.181 174.117 174.090 -0.256 0.000 1.256 351 c CA -0.184 55.956 56.329 -0.314 0.000 1.706 351 c CB -1.109 41.318 42.510 -0.140 0.000 2.153 351 c HN 0.529 nan 8.230 nan 0.000 0.618 352 H N 0.637 119.689 119.070 -0.029 0.000 2.839 352 H HA -0.169 4.385 4.556 -0.003 0.000 0.298 352 H C 0.360 175.693 175.328 0.009 0.000 1.224 352 H CA 1.016 57.051 56.048 -0.021 0.000 1.144 352 H CB -2.317 27.426 29.762 -0.031 0.000 1.372 352 H HN 0.679 nan 8.280 nan 0.000 0.408 353 Q N -0.081 119.765 119.800 0.077 0.000 2.141 353 Q HA 0.299 4.637 4.340 -0.003 0.000 0.248 353 Q C 0.337 176.389 176.000 0.087 0.000 0.834 353 Q CA -0.283 55.572 55.803 0.086 0.000 1.096 353 Q CB 1.197 29.993 28.738 0.097 0.000 1.189 353 Q HN 0.345 nan 8.270 nan 0.000 0.471 354 R N -0.500 120.057 120.500 0.096 0.000 4.000 354 R HA -0.143 4.195 4.340 -0.003 0.000 0.425 354 R C -0.890 175.521 176.300 0.184 0.000 0.241 354 R CA 0.200 56.390 56.100 0.150 0.000 1.350 354 R CB -0.955 29.413 30.300 0.114 0.000 1.117 354 R HN 0.354 nan 8.270 nan 0.000 0.506 355 H N 0.377 119.439 119.070 -0.013 0.000 2.886 355 H HA 0.212 4.766 4.556 -0.004 0.000 0.329 355 H C 0.104 175.471 175.328 0.066 0.000 1.044 355 H CA 0.530 56.525 56.048 -0.089 0.000 1.456 355 H CB -0.095 29.670 29.762 0.005 0.000 1.464 355 H HN 0.403 nan 8.280 nan 0.000 0.573 356 F N 1.172 121.184 119.950 0.102 0.000 2.797 356 F HA -0.207 4.318 4.527 -0.004 0.000 0.273 356 F C -1.480 174.352 175.800 0.053 0.000 1.020 356 F CA 0.080 58.125 58.000 0.074 0.000 0.961 356 F CB -1.275 37.789 39.000 0.108 0.000 1.020 356 F HN 0.594 nan 8.300 nan 0.000 0.840 357 P HA -0.191 nan 4.420 nan 0.000 0.216 357 P C 1.794 179.089 177.300 -0.009 0.000 1.150 357 P CA 1.631 64.782 63.100 0.086 0.000 0.837 357 P CB 0.291 32.050 31.700 0.098 0.000 0.786 358 L N -0.702 120.439 121.223 -0.136 0.000 2.023 358 L HA -0.091 4.248 4.340 -0.003 0.000 0.205 358 L C 2.660 179.553 176.870 0.038 0.000 1.073 358 L CA 2.024 56.648 54.840 -0.359 0.000 0.745 358 L CB -1.757 39.812 42.059 -0.817 0.000 0.900 358 L HN -0.007 nan 8.230 nan 0.000 0.435 359 T N -1.070 113.569 114.554 0.140 0.000 2.821 359 T HA -0.132 4.217 4.350 -0.003 0.000 0.267 359 T C 2.125 176.890 174.700 0.107 0.000 1.046 359 T CA 1.446 63.642 62.100 0.161 0.000 1.139 359 T CB -0.098 68.844 68.868 0.123 0.000 0.871 359 T HN 0.206 nan 8.240 nan 0.000 0.454 360 S N 1.120 116.898 115.700 0.131 0.000 2.399 360 S HA -0.104 4.365 4.470 -0.003 0.000 0.231 360 S C 2.335 176.983 174.600 0.081 0.000 1.022 360 S CA 1.175 59.439 58.200 0.107 0.000 0.983 360 S CB -0.556 62.727 63.200 0.140 0.000 0.803 360 S HN 0.546 nan 8.310 nan 0.000 0.480 361 T N 2.861 117.468 114.554 0.089 0.000 2.746 361 T HA 0.036 4.384 4.350 -0.003 0.000 0.267 361 T C 1.706 176.446 174.700 0.067 0.000 1.039 361 T CA 0.967 63.120 62.100 0.088 0.000 1.142 361 T CB -0.358 68.583 68.868 0.121 0.000 0.866 361 T HN 0.295 nan 8.240 nan 0.000 0.444 362 L N 0.699 121.954 121.223 0.055 0.000 2.093 362 L HA -0.022 4.316 4.340 -0.003 0.000 0.208 362 L C 2.691 179.526 176.870 -0.058 0.000 1.085 362 L CA 1.169 55.968 54.840 -0.067 0.000 0.755 362 L CB -0.533 41.404 42.059 -0.204 0.000 0.904 362 L HN 0.223 nan 8.230 nan 0.000 0.435 363 K N 0.641 121.031 120.400 -0.015 0.000 2.032 363 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 363 K C 2.030 178.636 176.600 0.009 0.000 1.048 363 K CA 1.663 57.944 56.287 -0.009 0.000 0.927 363 K CB -0.279 32.228 32.500 0.013 0.000 0.712 363 K HN 0.315 nan 8.250 nan 0.000 0.441 364 G N 0.612 109.431 108.800 0.031 0.000 2.394 364 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.214 364 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.214 364 G C 0.926 175.848 174.900 0.037 0.000 1.176 364 G CA 0.914 46.044 45.100 0.049 0.000 0.786 364 G HN 0.332 nan 8.290 nan 0.000 0.533 365 D N 0.259 120.667 120.400 0.013 0.000 2.269 365 D HA 0.012 4.650 4.640 -0.003 0.000 0.208 365 D C 2.109 178.378 176.300 -0.051 0.000 0.963 365 D CA 0.396 54.393 54.000 -0.005 0.000 0.864 365 D CB 0.031 40.829 40.800 -0.004 0.000 0.936 365 D HN 0.295 nan 8.370 nan 0.000 0.505 366 L N 0.323 121.503 121.223 -0.071 0.000 2.700 366 L HA 0.146 4.484 4.340 -0.003 0.000 0.234 366 L C -0.116 176.787 176.870 0.055 0.000 1.156 366 L CA -0.146 54.638 54.840 -0.092 0.000 0.946 366 L CB -0.151 41.819 42.059 -0.147 0.000 1.216 366 L HN -0.071 nan 8.230 nan 0.000 0.493 367 N N 0.895 119.608 118.700 0.021 0.000 2.740 367 N HA -0.168 4.571 4.740 -0.003 0.000 0.248 367 N C -0.237 175.023 175.510 -0.417 0.000 1.062 367 N CA 0.633 53.656 53.050 -0.045 0.000 0.704 367 N CB -1.125 37.403 38.487 0.068 0.000 0.968 367 N HN 0.181 nan 8.380 nan 0.000 0.547 368 I N 1.891 122.319 120.570 -0.237 0.000 2.379 368 I HA 0.081 4.249 4.170 -0.003 0.000 0.290 368 I C 0.675 176.669 176.117 -0.205 0.000 1.063 368 I CA 0.188 61.341 61.300 -0.245 0.000 1.351 368 I CB -0.273 37.677 38.000 -0.084 0.000 1.410 368 I HN 0.226 nan 8.210 nan 0.000 0.505 369 H N 1.825 120.909 119.070 0.023 0.000 3.225 369 H HA 0.285 4.839 4.556 -0.003 0.000 0.338 369 H C -0.279 175.053 175.328 0.007 0.000 1.433 369 H CA -1.112 54.944 56.048 0.014 0.000 1.648 369 H CB -0.383 29.389 29.762 0.018 0.000 2.064 369 H HN 0.433 nan 8.280 nan 0.000 0.587 370 S N 0.977 116.742 115.700 0.110 0.000 2.585 370 S HA 0.449 4.917 4.470 -0.003 0.000 0.273 370 S C 1.666 176.307 174.600 0.069 0.000 1.339 370 S CA -0.271 57.971 58.200 0.070 0.000 1.028 370 S CB 1.456 64.666 63.200 0.018 0.000 0.906 370 S HN 0.932 nan 8.310 nan 0.000 0.528 371 A N 2.333 125.183 122.820 0.050 0.000 1.948 371 A HA -0.062 4.256 4.320 -0.003 0.000 0.220 371 A C 2.299 179.892 177.584 0.016 0.000 1.177 371 A CA 2.008 54.063 52.037 0.030 0.000 0.636 371 A CB -1.301 17.711 19.000 0.020 0.000 0.815 371 A HN 0.947 nan 8.150 nan 0.000 0.449 372 S N -2.136 113.570 115.700 0.010 0.000 2.593 372 S HA 0.131 4.599 4.470 -0.003 0.000 0.217 372 S C 0.524 175.127 174.600 0.006 0.000 0.966 372 S CA -0.060 58.142 58.200 0.003 0.000 0.914 372 S CB -0.798 62.400 63.200 -0.005 0.000 0.776 372 S HN 0.598 nan 8.310 nan 0.000 0.523 373 c N 0.000 118.609 118.600 0.015 0.000 2.653 373 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 373 c CA 0.000 56.340 56.329 0.019 0.000 1.963 373 c CB 0.000 42.527 42.510 0.028 0.000 2.134 373 c HN 0.000 nan 8.230 nan 0.000 0.568