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 1wzo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLARFLAKG RVHQGVYREG LLLDEAGEAH RPEDVTWLLP FTPGKILGVA DATA SEQUENCE LNYAXXXXXX XXXRPEEPAL FWKPNTSLLP HKGVVLYPKG ARFVHYEVEL DATA SEQUENCE AVVVGRPMKR VRAKDALDYV LGYTIANDLV ARDYVTNTFR PPIRAKGRDT DATA SEQUENCE FLPLGPFLVV EEVEDPQDLW LRAYVNGELR QEGHTSRMLY SVAELLEFIS DATA SEQUENCE EFMTLEPYDV LLTGTPKGIS QVRPGDVMRL EIEGLGALEN PIEEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 K N 2.308 122.726 120.400 0.030 0.000 2.347 2 K HA 0.660 4.980 4.320 0.000 0.000 0.262 2 K C -1.216 175.484 176.600 0.165 0.000 1.052 2 K CA -0.380 55.918 56.287 0.019 0.000 0.946 2 K CB 1.020 33.333 32.500 -0.313 0.000 1.220 2 K HN 0.514 nan 8.250 nan 0.000 0.450 3 L N 2.249 123.621 121.223 0.248 0.000 2.395 3 L HA 0.539 4.879 4.340 0.000 0.000 0.269 3 L C 0.253 177.394 176.870 0.452 0.000 1.133 3 L CA -0.315 54.707 54.840 0.303 0.000 0.812 3 L CB 1.075 43.280 42.059 0.243 0.000 1.125 3 L HN 0.667 nan 8.230 nan 0.000 0.452 4 A N 3.440 126.529 122.820 0.447 0.000 2.594 4 A HA 0.848 5.168 4.320 0.000 0.000 0.291 4 A C -1.084 176.724 177.584 0.375 0.000 1.105 4 A CA -0.779 51.557 52.037 0.499 0.000 0.694 4 A CB 1.807 21.238 19.000 0.718 0.000 1.291 4 A HN 0.727 nan 8.150 nan 0.000 0.410 5 R N -0.277 120.419 120.500 0.326 0.000 2.628 5 R HA 0.739 5.079 4.340 0.000 0.000 0.288 5 R C -1.590 174.836 176.300 0.210 0.000 0.980 5 R CA -0.360 55.831 56.100 0.152 0.000 0.891 5 R CB 1.922 32.263 30.300 0.068 0.000 1.188 5 R HN 0.789 nan 8.270 nan 0.000 0.450 6 F N -0.050 119.872 119.950 -0.047 0.000 2.668 6 F HA 0.576 5.103 4.527 0.000 0.000 0.309 6 F C -1.852 173.894 175.800 -0.090 0.000 1.117 6 F CA -1.482 56.441 58.000 -0.129 0.000 0.951 6 F CB 1.062 39.853 39.000 -0.348 0.000 1.323 6 F HN 0.257 nan 8.300 nan 0.000 0.451 7 L N 2.772 124.040 121.223 0.074 0.000 2.296 7 L HA 0.924 5.264 4.340 0.000 0.000 0.286 7 L C -0.908 176.029 176.870 0.112 0.000 1.023 7 L CA -0.641 54.202 54.840 0.005 0.000 0.812 7 L CB 1.109 43.165 42.059 -0.004 0.000 1.223 7 L HN 1.059 nan 8.230 nan 0.000 0.421 8 A N 4.204 127.091 122.820 0.112 0.000 2.408 8 A HA 0.575 4.895 4.320 0.000 0.000 0.295 8 A C -0.045 177.616 177.584 0.129 0.000 1.040 8 A CA -0.546 51.597 52.037 0.176 0.000 0.707 8 A CB 0.740 19.928 19.000 0.315 0.000 1.235 8 A HN 0.745 nan 8.150 nan 0.000 0.418 9 K N 1.344 121.801 120.400 0.094 0.000 3.035 9 K HA -0.245 4.075 4.320 0.000 0.000 0.262 9 K C 1.053 177.671 176.600 0.030 0.000 1.024 9 K CA 1.265 57.593 56.287 0.068 0.000 0.748 9 K CB -1.656 30.901 32.500 0.095 0.000 1.247 9 K HN 2.435 nan 8.250 nan 0.000 0.482 10 G N -0.263 108.540 108.800 0.005 0.000 2.176 10 G HA2 -0.342 3.618 3.960 0.000 0.000 0.253 10 G HA3 -0.342 3.618 3.960 0.000 0.000 0.253 10 G C -0.061 174.793 174.900 -0.077 0.000 0.979 10 G CA 0.544 45.628 45.100 -0.027 0.000 0.641 10 G HN 0.368 nan 8.290 nan 0.000 0.530 11 R N -0.301 120.125 120.500 -0.123 0.000 2.589 11 R HA 0.609 4.949 4.340 0.000 0.000 0.293 11 R C -0.401 175.634 176.300 -0.442 0.000 0.963 11 R CA -0.816 55.111 56.100 -0.287 0.000 0.905 11 R CB 2.493 32.564 30.300 -0.382 0.000 1.144 11 R HN 0.053 nan 8.270 nan 0.000 0.459 12 V N 4.267 123.921 119.914 -0.432 0.000 2.432 12 V HA 0.174 4.295 4.120 0.000 0.000 0.275 12 V C 0.015 175.741 176.094 -0.614 0.000 1.043 12 V CA -0.285 61.764 62.300 -0.417 0.000 0.925 12 V CB 0.794 32.472 31.823 -0.242 0.000 0.985 12 V HN 0.620 nan 8.190 nan 0.000 0.466 13 H N 4.158 122.872 119.070 -0.593 0.000 2.492 13 H HA 0.472 5.028 4.556 -0.000 0.000 0.345 13 H C -0.668 174.309 175.328 -0.584 0.000 1.136 13 H CA -0.733 54.894 56.048 -0.702 0.000 1.202 13 H CB 2.158 31.165 29.762 -1.259 0.000 1.524 13 H HN 0.535 nan 8.280 nan 0.000 0.506 14 Q N 2.189 121.898 119.800 -0.150 0.000 2.431 14 Q HA 0.407 4.747 4.340 0.000 0.000 0.249 14 Q C 0.344 176.379 176.000 0.059 0.000 1.025 14 Q CA -0.577 55.209 55.803 -0.028 0.000 0.835 14 Q CB 2.201 30.943 28.738 0.007 0.000 1.207 14 Q HN 0.842 nan 8.270 nan 0.000 0.490 15 G N 0.506 109.412 108.800 0.177 0.000 3.175 15 G HA2 0.708 4.669 3.960 0.000 0.000 0.255 15 G HA3 0.708 4.669 3.960 0.000 0.000 0.255 15 G C -1.061 174.008 174.900 0.281 0.000 1.352 15 G CA -0.462 44.804 45.100 0.277 0.000 1.037 15 G HN 0.305 nan 8.290 nan 0.000 0.556 16 V N -0.282 119.784 119.914 0.254 0.000 2.656 16 V HA 0.392 4.512 4.120 0.000 0.000 0.307 16 V C -1.522 174.708 176.094 0.226 0.000 1.051 16 V CA -0.746 61.683 62.300 0.215 0.000 0.893 16 V CB 1.829 33.729 31.823 0.130 0.000 0.999 16 V HN 0.656 nan 8.190 nan 0.000 0.426 17 Y N 5.144 125.472 120.300 0.046 0.000 2.367 17 Y HA 0.689 5.239 4.550 0.000 0.000 0.342 17 Y C 0.226 176.076 175.900 -0.084 0.000 0.979 17 Y CA -0.335 57.751 58.100 -0.024 0.000 1.161 17 Y CB 0.677 39.007 38.460 -0.216 0.000 1.155 17 Y HN 0.568 nan 8.280 nan 0.000 0.503 18 R N 4.338 124.611 120.500 -0.378 0.000 2.604 18 R HA 0.234 4.574 4.340 0.000 0.000 0.281 18 R C -0.765 175.309 176.300 -0.377 0.000 1.020 18 R CA -0.947 54.975 56.100 -0.296 0.000 0.899 18 R CB 1.794 32.015 30.300 -0.131 0.000 1.205 18 R HN 0.823 nan 8.270 nan 0.000 0.450 19 E N 0.951 120.980 120.200 -0.285 0.000 2.328 19 E HA -0.292 4.058 4.350 0.000 0.000 0.233 19 E C 0.516 176.956 176.600 -0.267 0.000 1.219 19 E CA 0.764 57.041 56.400 -0.206 0.000 0.717 19 E CB -1.122 28.503 29.700 -0.126 0.000 1.210 19 E HN 1.163 nan 8.360 nan 0.000 0.381 20 G N -0.790 107.710 108.800 -0.499 0.000 2.162 20 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 20 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 20 G C 0.191 174.887 174.900 -0.341 0.000 0.976 20 G CA 0.687 45.565 45.100 -0.369 0.000 0.655 20 G HN 0.292 nan 8.290 nan 0.000 0.533 21 L N -0.562 120.373 121.223 -0.480 0.000 2.333 21 L HA 0.736 5.076 4.340 0.000 0.000 0.263 21 L C 0.228 177.002 176.870 -0.160 0.000 1.014 21 L CA -1.270 53.445 54.840 -0.208 0.000 0.820 21 L CB 1.996 43.976 42.059 -0.132 0.000 1.352 21 L HN -0.022 nan 8.230 nan 0.000 0.421 22 L N 2.984 124.181 121.223 -0.043 0.000 2.265 22 L HA 0.481 4.821 4.340 0.000 0.000 0.289 22 L C -0.744 176.167 176.870 0.069 0.000 1.033 22 L CA -0.277 54.555 54.840 -0.013 0.000 0.814 22 L CB 1.204 43.002 42.059 -0.435 0.000 1.203 22 L HN 0.341 nan 8.230 nan 0.000 0.423 23 L N 3.363 124.666 121.223 0.133 0.000 2.282 23 L HA 0.343 4.684 4.340 0.000 0.000 0.288 23 L C -0.087 176.921 176.870 0.231 0.000 1.033 23 L CA -0.880 54.053 54.840 0.155 0.000 0.807 23 L CB 1.365 43.473 42.059 0.082 0.000 1.209 23 L HN 0.599 nan 8.230 nan 0.000 0.423 24 D N 0.979 121.528 120.400 0.249 0.000 2.478 24 D HA 0.069 4.709 4.640 0.000 0.000 0.269 24 D C 0.753 177.115 176.300 0.104 0.000 1.232 24 D CA -0.533 53.559 54.000 0.154 0.000 1.059 24 D CB 0.679 41.449 40.800 -0.050 0.000 1.104 24 D HN 0.429 nan 8.370 nan 0.000 0.566 25 E N -0.481 119.773 120.200 0.090 0.000 2.171 25 E HA -0.136 4.214 4.350 0.000 0.000 0.197 25 E C 1.711 178.350 176.600 0.066 0.000 0.997 25 E CA 1.973 58.420 56.400 0.078 0.000 0.810 25 E CB -0.422 29.325 29.700 0.078 0.000 0.738 25 E HN 0.534 nan 8.360 nan 0.000 0.467 26 A N -0.487 122.374 122.820 0.068 0.000 2.251 26 A HA 0.413 4.733 4.320 0.000 0.000 0.209 26 A C 1.770 179.377 177.584 0.039 0.000 1.187 26 A CA 0.711 52.779 52.037 0.051 0.000 0.823 26 A CB -0.298 18.734 19.000 0.053 0.000 0.846 26 A HN 0.321 nan 8.150 nan 0.000 0.486 27 G N -0.634 108.195 108.800 0.047 0.000 2.175 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 27 G C 0.026 174.937 174.900 0.018 0.000 0.982 27 G CA 0.322 45.442 45.100 0.034 0.000 0.641 27 G HN 0.737 nan 8.290 nan 0.000 0.527 28 E N 0.836 121.046 120.200 0.016 0.000 2.316 28 E HA 0.597 4.947 4.350 0.000 0.000 0.275 28 E C 0.720 177.283 176.600 -0.062 0.000 1.029 28 E CA 0.041 56.409 56.400 -0.053 0.000 0.871 28 E CB 0.638 30.285 29.700 -0.087 0.000 1.022 28 E HN 0.693 nan 8.360 nan 0.000 0.418 29 A N 5.396 128.137 122.820 -0.132 0.000 2.327 29 A HA 0.332 4.652 4.320 0.000 0.000 0.283 29 A C -0.832 176.585 177.584 -0.279 0.000 1.127 29 A CA -0.363 51.610 52.037 -0.108 0.000 0.810 29 A CB 0.509 19.458 19.000 -0.086 0.000 1.066 29 A HN 0.748 nan 8.150 nan 0.000 0.492 30 H N 1.386 120.378 119.070 -0.130 0.000 2.637 30 H HA 0.329 4.886 4.556 0.000 0.000 0.363 30 H C -0.587 174.626 175.328 -0.192 0.000 1.131 30 H CA -0.693 55.245 56.048 -0.182 0.000 1.183 30 H CB 1.639 31.203 29.762 -0.331 0.000 1.637 30 H HN 0.697 nan 8.280 nan 0.000 0.531 31 R N 2.495 122.977 120.500 -0.030 0.000 2.308 31 R HA 0.141 4.482 4.340 0.000 0.000 0.305 31 R C -1.819 174.457 176.300 -0.041 0.000 1.053 31 R CA -1.657 54.433 56.100 -0.017 0.000 0.957 31 R CB 0.886 31.188 30.300 0.003 0.000 1.022 31 R HN 0.373 nan 8.270 nan 0.000 0.461 32 P HA -0.283 nan 4.420 nan 0.000 0.216 32 P C 0.830 178.180 177.300 0.083 0.000 1.154 32 P CA 1.487 64.634 63.100 0.079 0.000 0.865 32 P CB 0.143 32.125 31.700 0.470 0.000 0.789 33 E N -0.878 119.387 120.200 0.108 0.000 2.333 33 E HA -0.182 4.168 4.350 0.000 0.000 0.198 33 E C 0.747 177.371 176.600 0.040 0.000 1.007 33 E CA 1.088 57.541 56.400 0.088 0.000 0.845 33 E CB -0.717 29.028 29.700 0.075 0.000 0.766 33 E HN 0.281 nan 8.360 nan 0.000 0.507 34 D N 1.279 121.683 120.400 0.007 0.000 2.354 34 D HA 0.034 4.674 4.640 0.000 0.000 0.209 34 D C 1.021 177.320 176.300 -0.000 0.000 1.015 34 D CA 0.503 54.509 54.000 0.011 0.000 0.867 34 D CB 0.741 41.555 40.800 0.023 0.000 0.933 34 D HN 0.222 nan 8.370 nan 0.000 0.520 35 V N -1.889 117.977 119.914 -0.081 0.000 3.234 35 V HA 0.661 4.781 4.120 0.000 0.000 0.317 35 V C 0.000 176.046 176.094 -0.081 0.000 1.147 35 V CA -0.577 61.667 62.300 -0.093 0.000 1.037 35 V CB 1.803 33.460 31.823 -0.277 0.000 1.148 35 V HN -0.224 nan 8.190 nan 0.000 0.455 36 T N 1.796 116.339 114.554 -0.019 0.000 2.788 36 T HA 0.419 4.769 4.350 0.000 0.000 0.296 36 T C -0.736 174.007 174.700 0.072 0.000 1.009 36 T CA 0.091 62.217 62.100 0.044 0.000 0.949 36 T CB 0.239 69.143 68.868 0.060 0.000 0.946 36 T HN 0.662 nan 8.240 nan 0.000 0.453 37 W N 3.500 124.838 121.300 0.064 0.000 2.170 37 W HA 0.465 5.126 4.660 0.001 0.000 0.342 37 W C 0.229 176.778 176.519 0.050 0.000 1.294 37 W CA -0.422 56.972 57.345 0.082 0.000 1.246 37 W CB 0.275 29.769 29.460 0.056 0.000 1.156 37 W HN 0.413 nan 8.180 nan 0.000 0.572 38 L N 1.717 123.126 121.223 0.310 0.000 2.250 38 L HA 0.495 4.835 4.340 0.000 0.000 0.252 38 L C -0.217 176.725 176.870 0.119 0.000 1.054 38 L CA -1.598 53.331 54.840 0.149 0.000 0.856 38 L CB 0.772 42.876 42.059 0.076 0.000 1.443 38 L HN 0.109 nan 8.230 nan 0.000 0.427 39 L N 2.332 123.558 121.223 0.006 0.000 2.456 39 L HA 0.119 4.460 4.340 0.000 0.000 0.272 39 L C -1.293 175.542 176.870 -0.058 0.000 1.189 39 L CA -1.236 53.545 54.840 -0.098 0.000 0.846 39 L CB 0.387 42.312 42.059 -0.224 0.000 1.111 39 L HN 0.413 nan 8.230 nan 0.000 0.475 40 P HA -0.120 nan 4.420 nan 0.000 0.228 40 P C -0.376 177.086 177.300 0.270 0.000 1.151 40 P CA 1.197 64.400 63.100 0.172 0.000 0.770 40 P CB -0.016 31.860 31.700 0.293 0.000 0.786 41 F N -5.045 114.934 119.950 0.049 0.000 2.858 41 F HA 0.502 5.029 4.527 0.000 0.000 0.319 41 F C -1.360 174.411 175.800 -0.049 0.000 1.166 41 F CA -1.205 56.781 58.000 -0.024 0.000 0.899 41 F CB 0.080 39.093 39.000 0.023 0.000 1.332 41 F HN -0.540 nan 8.300 nan 0.000 0.461 42 T N 2.717 117.303 114.554 0.053 0.000 2.781 42 T HA 0.497 4.847 4.350 0.000 0.000 0.305 42 T C -2.705 172.106 174.700 0.185 0.000 1.001 42 T CA -1.072 61.019 62.100 -0.015 0.000 0.950 42 T CB 0.741 69.580 68.868 -0.048 0.000 0.955 42 T HN 0.281 nan 8.240 nan 0.000 0.471 43 P HA 0.258 nan 4.420 nan 0.000 0.271 43 P C 0.811 178.242 177.300 0.219 0.000 1.216 43 P CA -0.157 63.140 63.100 0.328 0.000 0.776 43 P CB 0.761 32.566 31.700 0.174 0.000 0.881 44 G N 2.954 111.902 108.800 0.246 0.000 3.056 44 G HA2 0.114 4.075 3.960 0.000 0.000 0.175 44 G HA3 0.114 4.075 3.960 0.000 0.000 0.175 44 G C -0.375 174.622 174.900 0.162 0.000 1.894 44 G CA -0.196 45.008 45.100 0.174 0.000 0.910 44 G HN 0.572 nan 8.290 nan 0.000 0.462 45 K N -0.337 120.153 120.400 0.149 0.000 2.110 45 K HA 0.647 4.967 4.320 0.000 0.000 0.263 45 K C -1.171 175.529 176.600 0.166 0.000 0.975 45 K CA -0.528 55.866 56.287 0.179 0.000 0.895 45 K CB 2.198 34.781 32.500 0.139 0.000 1.060 45 K HN 0.239 nan 8.250 nan 0.000 0.448 46 I N 3.234 123.924 120.570 0.201 0.000 2.382 46 I HA 0.247 4.417 4.170 0.000 0.000 0.286 46 I C -1.148 175.022 176.117 0.089 0.000 1.002 46 I CA -1.108 60.258 61.300 0.110 0.000 1.135 46 I CB 1.230 39.257 38.000 0.044 0.000 1.288 46 I HN 0.412 nan 8.210 nan 0.000 0.448 47 L N 5.448 126.671 121.223 0.001 0.000 2.342 47 L HA 0.900 5.240 4.340 0.000 0.000 0.271 47 L C 0.364 177.063 176.870 -0.286 0.000 1.008 47 L CA -0.226 54.552 54.840 -0.103 0.000 0.818 47 L CB 1.934 43.978 42.059 -0.024 0.000 1.296 47 L HN 0.626 nan 8.230 nan 0.000 0.427 48 G N 0.043 108.434 108.800 -0.682 0.000 2.612 48 G HA2 0.606 4.566 3.960 0.000 0.000 0.298 48 G HA3 0.606 4.566 3.960 0.000 0.000 0.298 48 G C -1.954 172.687 174.900 -0.431 0.000 1.336 48 G CA -0.642 44.001 45.100 -0.763 0.000 0.953 48 G HN 0.425 nan 8.290 nan 0.000 0.482 49 V N 1.093 121.058 119.914 0.084 0.000 2.384 49 V HA 0.766 4.887 4.120 0.000 0.000 0.287 49 V C 0.488 176.841 176.094 0.432 0.000 1.020 49 V CA -0.290 62.157 62.300 0.244 0.000 0.850 49 V CB 0.787 32.675 31.823 0.108 0.000 0.987 49 V HN 1.249 nan 8.190 nan 0.000 0.436 50 A N 5.796 128.862 122.820 0.411 0.000 2.286 50 A HA 0.738 5.058 4.320 0.000 0.000 0.286 50 A C 0.412 178.081 177.584 0.141 0.000 1.097 50 A CA -0.570 51.591 52.037 0.207 0.000 0.821 50 A CB 0.246 19.255 19.000 0.015 0.000 1.076 50 A HN 1.576 nan 8.150 nan 0.000 0.490 51 L N 0.134 121.421 121.223 0.107 0.000 3.795 51 L HA -0.212 4.128 4.340 0.000 0.000 0.489 51 L C 0.532 177.495 176.870 0.154 0.000 1.259 51 L CA 0.582 55.487 54.840 0.109 0.000 0.765 51 L CB -1.613 40.487 42.059 0.069 0.000 1.519 51 L HN 0.882 nan 8.230 nan 0.000 0.842 52 N N -0.614 118.225 118.700 0.231 0.000 2.187 52 N HA 0.165 4.906 4.740 0.000 0.000 0.212 52 N C -0.759 174.837 175.510 0.143 0.000 1.152 52 N CA 0.089 53.269 53.050 0.216 0.000 0.872 52 N CB 0.457 39.088 38.487 0.240 0.000 1.025 52 N HN 0.393 nan 8.380 nan 0.000 0.514 53 Y N 0.254 120.590 120.300 0.060 0.000 2.361 53 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 53 Y C 0.435 176.354 175.900 0.031 0.000 0.965 53 Y CA -1.357 56.770 58.100 0.044 0.000 1.091 53 Y CB 1.475 39.959 38.460 0.040 0.000 1.182 53 Y HN -0.034 nan 8.280 nan 0.000 0.450 65 P HA 0.085 nan 4.420 nan 0.000 0.266 65 P C -0.165 177.231 177.300 0.159 0.000 1.195 65 P CA -0.235 62.935 63.100 0.118 0.000 0.768 65 P CB 0.617 32.373 31.700 0.093 0.000 0.838 66 E N 0.907 121.161 120.200 0.090 0.000 2.333 66 E HA -0.123 4.227 4.350 0.000 0.000 0.198 66 E C 0.403 177.044 176.600 0.068 0.000 1.007 66 E CA 0.810 57.265 56.400 0.092 0.000 0.845 66 E CB 0.138 29.875 29.700 0.061 0.000 0.766 66 E HN 0.649 nan 8.360 nan 0.000 0.507 67 E N 0.009 120.178 120.200 -0.053 0.000 2.372 67 E HA 0.341 4.692 4.350 0.000 0.000 0.279 67 E C -3.004 173.270 176.600 -0.544 0.000 0.946 67 E CA -2.479 53.705 56.400 -0.360 0.000 0.769 67 E CB 1.521 31.116 29.700 -0.175 0.000 1.230 67 E HN -0.283 nan 8.360 nan 0.000 0.442 68 P HA 0.105 nan 4.420 nan 0.000 0.267 68 P C -0.873 176.275 177.300 -0.255 0.000 1.209 68 P CA 0.006 62.675 63.100 -0.718 0.000 0.763 68 P CB 0.782 31.971 31.700 -0.851 0.000 0.816 69 A N 5.275 128.045 122.820 -0.084 0.000 2.666 69 A HA 0.280 4.600 4.320 0.000 0.000 0.312 69 A C 0.098 177.783 177.584 0.169 0.000 1.471 69 A CA -0.395 51.674 52.037 0.052 0.000 1.134 69 A CB -0.908 18.132 19.000 0.068 0.000 1.129 69 A HN 0.507 nan 8.150 nan 0.000 0.539 70 L N 3.072 124.403 121.223 0.179 0.000 2.349 70 L HA 0.619 4.959 4.340 0.000 0.000 0.275 70 L C -0.084 176.972 176.870 0.310 0.000 1.115 70 L CA -0.332 54.639 54.840 0.217 0.000 0.820 70 L CB 0.497 42.683 42.059 0.212 0.000 1.135 70 L HN 0.760 nan 8.230 nan 0.000 0.445 71 F N 0.264 120.298 119.950 0.140 0.000 2.629 71 F HA 0.685 5.213 4.527 0.000 0.000 0.316 71 F C -1.071 174.879 175.800 0.249 0.000 1.081 71 F CA -1.448 56.654 58.000 0.170 0.000 0.954 71 F CB 1.075 40.152 39.000 0.128 0.000 1.337 71 F HN 0.395 nan 8.300 nan 0.000 0.474 72 W N 2.675 124.056 121.300 0.135 0.000 2.570 72 W HA 0.702 5.362 4.660 0.000 0.000 0.337 72 W C -1.608 174.983 176.519 0.119 0.000 1.067 72 W CA -1.125 56.241 57.345 0.035 0.000 1.229 72 W CB 1.649 31.145 29.460 0.060 0.000 1.355 72 W HN 0.394 nan 8.180 nan 0.000 0.555 73 K N 6.692 126.778 120.400 -0.522 0.000 2.502 73 K HA 0.321 4.641 4.320 0.000 0.000 0.254 73 K C -2.597 173.378 176.600 -1.042 0.000 0.947 73 K CA -1.894 54.037 56.287 -0.593 0.000 0.834 73 K CB 1.745 34.126 32.500 -0.199 0.000 1.112 73 K HN 0.317 nan 8.250 nan 0.000 0.427 74 P HA 0.104 nan 4.420 nan 0.000 0.272 74 P C 0.192 177.324 177.300 -0.279 0.000 1.223 74 P CA -0.271 62.324 63.100 -0.842 0.000 0.784 74 P CB 0.866 32.108 31.700 -0.764 0.000 0.923 75 N N 0.614 119.278 118.700 -0.060 0.000 2.364 75 N HA -0.084 4.657 4.740 0.000 0.000 0.183 75 N C 1.427 176.913 175.510 -0.039 0.000 1.022 75 N CA 1.543 54.581 53.050 -0.020 0.000 0.883 75 N CB -0.654 37.859 38.487 0.043 0.000 0.965 75 N HN 0.561 nan 8.380 nan 0.000 0.438 76 T N -1.790 112.735 114.554 -0.049 0.000 3.113 76 T HA -0.022 4.329 4.350 0.000 0.000 0.263 76 T C 1.894 176.562 174.700 -0.055 0.000 1.143 76 T CA 0.871 62.945 62.100 -0.043 0.000 1.090 76 T CB -0.190 68.657 68.868 -0.036 0.000 0.922 76 T HN 0.219 nan 8.240 nan 0.000 0.521 77 S N 0.618 116.273 115.700 -0.075 0.000 2.503 77 S HA 0.267 4.737 4.470 0.000 0.000 0.217 77 S C 0.729 175.329 174.600 0.000 0.000 0.999 77 S CA -0.573 57.609 58.200 -0.031 0.000 0.914 77 S CB -0.687 62.487 63.200 -0.043 0.000 0.782 77 S HN 0.474 nan 8.310 nan 0.000 0.520 78 L N 2.004 123.210 121.223 -0.028 0.000 2.540 78 L HA 0.266 4.606 4.340 0.000 0.000 0.276 78 L C -0.326 176.533 176.870 -0.018 0.000 1.212 78 L CA -0.078 54.743 54.840 -0.032 0.000 0.893 78 L CB 0.508 42.532 42.059 -0.057 0.000 1.138 78 L HN 0.321 nan 8.230 nan 0.000 0.491 79 L N 6.993 128.205 121.223 -0.018 0.000 2.455 79 L HA 0.678 5.018 4.340 0.000 0.000 0.264 79 L C -2.533 174.325 176.870 -0.020 0.000 0.968 79 L CA -1.345 53.490 54.840 -0.007 0.000 0.827 79 L CB 2.487 44.556 42.059 0.017 0.000 1.317 79 L HN 0.230 nan 8.230 nan 0.000 0.407 80 P HA 0.189 nan 4.420 nan 0.000 0.281 80 P C -1.049 176.258 177.300 0.011 0.000 1.281 80 P CA -0.339 62.766 63.100 0.007 0.000 0.811 80 P CB 0.533 32.267 31.700 0.057 0.000 1.154 81 H N 1.835 120.814 119.070 -0.152 0.000 3.064 81 H HA -0.015 4.542 4.556 0.000 0.000 0.329 81 H C 0.941 176.171 175.328 -0.164 0.000 1.020 81 H CA 1.385 57.260 56.048 -0.288 0.000 1.402 81 H CB 0.103 29.467 29.762 -0.664 0.000 1.379 81 H HN 0.360 nan 8.280 nan 0.000 0.594 82 K N 0.815 120.924 120.400 -0.485 0.000 3.587 82 K HA -0.124 4.196 4.320 0.000 0.000 0.294 82 K C 0.661 177.183 176.600 -0.129 0.000 1.279 82 K CA 1.160 57.232 56.287 -0.359 0.000 1.004 82 K CB -1.857 30.443 32.500 -0.333 0.000 1.276 82 K HN 0.845 nan 8.250 nan 0.000 0.459 83 G N 1.039 109.797 108.800 -0.071 0.000 2.527 83 G HA2 0.390 4.351 3.960 0.000 0.000 0.248 83 G HA3 0.390 4.351 3.960 0.000 0.000 0.248 83 G C 0.040 174.932 174.900 -0.013 0.000 1.231 83 G CA -0.296 44.792 45.100 -0.020 0.000 0.838 83 G HN -0.002 nan 8.290 nan 0.000 0.570 84 V N 1.961 121.879 119.914 0.007 0.000 2.406 84 V HA 0.154 4.274 4.120 0.000 0.000 0.272 84 V C 0.468 176.594 176.094 0.054 0.000 1.043 84 V CA -0.558 61.756 62.300 0.023 0.000 0.915 84 V CB 1.279 33.117 31.823 0.025 0.000 0.988 84 V HN 0.470 nan 8.190 nan 0.000 0.466 85 V N 6.865 126.821 119.914 0.070 0.000 2.530 85 V HA 0.268 4.389 4.120 0.000 0.000 0.282 85 V C 0.223 176.421 176.094 0.173 0.000 1.048 85 V CA -0.372 62.004 62.300 0.127 0.000 0.997 85 V CB 1.271 33.153 31.823 0.099 0.000 0.987 85 V HN 0.599 nan 8.190 nan 0.000 0.477 86 L N 5.308 126.659 121.223 0.214 0.000 2.281 86 L HA 0.348 4.688 4.340 0.000 0.000 0.285 86 L C -0.470 176.584 176.870 0.308 0.000 1.074 86 L CA -0.421 54.541 54.840 0.203 0.000 0.817 86 L CB 0.407 42.535 42.059 0.115 0.000 1.168 86 L HN 0.618 nan 8.230 nan 0.000 0.434 87 Y N 6.339 126.735 120.300 0.159 0.000 2.365 87 Y HA 0.272 4.822 4.550 0.000 0.000 0.340 87 Y C -2.033 173.952 175.900 0.143 0.000 1.016 87 Y CA -2.428 55.778 58.100 0.177 0.000 1.196 87 Y CB 0.833 39.353 38.460 0.100 0.000 1.167 87 Y HN 0.400 nan 8.280 nan 0.000 0.509 88 P HA -0.102 nan 4.420 nan 0.000 0.258 88 P C -0.995 176.405 177.300 0.167 0.000 1.172 88 P CA 0.201 63.322 63.100 0.034 0.000 0.762 88 P CB 0.345 32.081 31.700 0.061 0.000 0.764 89 K N 3.712 124.213 120.400 0.168 0.000 2.453 89 K HA 0.220 4.540 4.320 0.000 0.000 0.280 89 K C 1.442 178.150 176.600 0.179 0.000 1.045 89 K CA 1.500 57.893 56.287 0.176 0.000 1.059 89 K CB -1.075 31.488 32.500 0.106 0.000 0.901 89 K HN 0.691 nan 8.250 nan 0.000 0.475 90 G N 2.176 111.097 108.800 0.200 0.000 2.199 90 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 90 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 90 G C 0.305 175.309 174.900 0.173 0.000 0.982 90 G CA 0.121 45.320 45.100 0.166 0.000 0.632 90 G HN 0.957 nan 8.290 nan 0.000 0.529 91 A N -0.325 122.609 122.820 0.189 0.000 2.425 91 A HA 0.739 5.059 4.320 0.000 0.000 0.242 91 A C 1.244 178.929 177.584 0.168 0.000 1.077 91 A CA 1.103 53.166 52.037 0.043 0.000 0.781 91 A CB 0.294 19.170 19.000 -0.206 0.000 1.020 91 A HN 0.496 nan 8.150 nan 0.000 0.494 92 R N -0.262 120.308 120.500 0.117 0.000 2.310 92 R HA 0.179 4.520 4.340 0.000 0.000 0.199 92 R C -0.954 175.346 176.300 0.001 0.000 0.891 92 R CA 0.359 56.551 56.100 0.153 0.000 1.060 92 R CB 0.429 30.881 30.300 0.253 0.000 1.188 92 R HN 0.601 nan 8.270 nan 0.000 0.607 93 F N 1.509 121.366 119.950 -0.155 0.000 2.366 93 F HA 0.322 4.849 4.527 0.000 0.000 0.357 93 F C -0.466 175.081 175.800 -0.423 0.000 1.107 93 F CA -0.861 56.978 58.000 -0.268 0.000 1.208 93 F CB 1.413 40.316 39.000 -0.162 0.000 1.464 93 F HN -0.331 nan 8.300 nan 0.000 0.501 94 V N 3.288 122.996 119.914 -0.343 0.000 2.370 94 V HA 0.382 4.502 4.120 0.000 0.000 0.283 94 V C -0.060 175.783 176.094 -0.420 0.000 1.023 94 V CA -0.657 61.449 62.300 -0.323 0.000 0.857 94 V CB 0.871 32.499 31.823 -0.324 0.000 0.985 94 V HN 0.480 nan 8.190 nan 0.000 0.443 95 H N 3.589 122.605 119.070 -0.090 0.000 2.710 95 H HA 0.552 5.108 4.556 0.000 0.000 0.361 95 H C -0.839 174.389 175.328 -0.166 0.000 1.175 95 H CA -0.365 55.592 56.048 -0.152 0.000 1.206 95 H CB 2.328 31.979 29.762 -0.185 0.000 1.750 95 H HN 0.692 nan 8.280 nan 0.000 0.553 96 Y N -1.187 119.133 120.300 0.033 0.000 2.567 96 Y HA 0.613 5.163 4.550 0.001 0.000 0.333 96 Y C -0.728 175.153 175.900 -0.030 0.000 1.106 96 Y CA -1.213 56.856 58.100 -0.051 0.000 1.157 96 Y CB 1.311 39.745 38.460 -0.043 0.000 1.277 96 Y HN 0.454 nan 8.280 nan 0.000 0.490 97 E N 2.042 122.378 120.200 0.227 0.000 2.361 97 E HA 0.298 4.649 4.350 0.000 0.000 0.270 97 E C -1.753 174.943 176.600 0.160 0.000 0.911 97 E CA -0.820 55.649 56.400 0.115 0.000 0.818 97 E CB 2.713 32.420 29.700 0.012 0.000 1.332 97 E HN 0.668 nan 8.360 nan 0.000 0.402 98 V N 3.392 123.422 119.914 0.193 0.000 2.479 98 V HA 0.177 4.298 4.120 0.000 0.000 0.281 98 V C -0.593 175.513 176.094 0.020 0.000 1.031 98 V CA 0.711 63.069 62.300 0.095 0.000 1.038 98 V CB 0.585 32.465 31.823 0.096 0.000 0.981 98 V HN 0.639 nan 8.190 nan 0.000 0.478 99 E N 4.785 125.001 120.200 0.028 0.000 2.356 99 E HA 0.357 4.707 4.350 0.000 0.000 0.275 99 E C -1.522 175.108 176.600 0.049 0.000 0.904 99 E CA -1.060 55.358 56.400 0.030 0.000 0.757 99 E CB 2.469 32.209 29.700 0.067 0.000 1.232 99 E HN 0.646 nan 8.360 nan 0.000 0.442 100 L N 2.028 123.292 121.223 0.069 0.000 2.315 100 L HA 0.445 4.786 4.340 0.000 0.000 0.283 100 L C -0.754 176.195 176.870 0.131 0.000 1.089 100 L CA 0.131 55.019 54.840 0.079 0.000 0.833 100 L CB 0.405 42.500 42.059 0.059 0.000 1.170 100 L HN 0.619 nan 8.230 nan 0.000 0.442 101 A N 5.552 128.460 122.820 0.147 0.000 2.274 101 A HA 0.671 4.992 4.320 0.000 0.000 0.309 101 A C -0.734 176.967 177.584 0.195 0.000 1.226 101 A CA -0.576 51.553 52.037 0.154 0.000 0.853 101 A CB 0.790 19.875 19.000 0.141 0.000 1.146 101 A HN 0.547 nan 8.150 nan 0.000 0.518 102 V N 3.538 123.534 119.914 0.136 0.000 2.394 102 V HA 0.358 4.478 4.120 0.000 0.000 0.282 102 V C -0.121 175.925 176.094 -0.079 0.000 1.031 102 V CA -0.500 61.810 62.300 0.017 0.000 0.881 102 V CB 1.379 33.237 31.823 0.059 0.000 0.982 102 V HN 0.597 nan 8.190 nan 0.000 0.451 103 V N 5.707 125.481 119.914 -0.233 0.000 2.370 103 V HA 0.331 4.451 4.120 0.000 0.000 0.283 103 V C 0.210 176.118 176.094 -0.309 0.000 1.023 103 V CA -0.647 61.498 62.300 -0.258 0.000 0.857 103 V CB 1.614 33.187 31.823 -0.417 0.000 0.985 103 V HN 0.631 nan 8.190 nan 0.000 0.443 104 V N 4.468 124.241 119.914 -0.234 0.000 2.715 104 V HA 0.308 4.428 4.120 0.000 0.000 0.299 104 V C 1.377 177.278 176.094 -0.323 0.000 1.054 104 V CA 1.104 63.278 62.300 -0.210 0.000 1.077 104 V CB 1.135 32.882 31.823 -0.127 0.000 0.972 104 V HN 1.041 nan 8.190 nan 0.000 0.484 105 G N 4.714 113.364 108.800 -0.250 0.000 2.748 105 G HA2 0.205 4.165 3.960 0.000 0.000 0.204 105 G HA3 0.205 4.165 3.960 0.000 0.000 0.204 105 G C 0.547 175.321 174.900 -0.210 0.000 1.095 105 G CA -0.207 44.710 45.100 -0.305 0.000 0.775 105 G HN 0.553 nan 8.290 nan 0.000 0.531 106 R N -0.113 120.337 120.500 -0.085 0.000 2.771 106 R HA 0.376 4.716 4.340 0.000 0.000 0.274 106 R C -3.076 173.286 176.300 0.103 0.000 0.987 106 R CA -1.928 54.163 56.100 -0.016 0.000 0.908 106 R CB 2.079 32.330 30.300 -0.082 0.000 1.213 106 R HN -0.121 nan 8.270 nan 0.000 0.468 107 P HA -0.032 nan 4.420 nan 0.000 0.262 107 P C -0.843 176.503 177.300 0.076 0.000 1.182 107 P CA 0.860 63.991 63.100 0.051 0.000 0.761 107 P CB 0.486 32.206 31.700 0.034 0.000 0.795 108 M N 3.669 123.240 119.600 -0.049 0.000 2.253 108 M HA 0.470 4.950 4.480 0.000 0.000 0.314 108 M C -0.124 176.063 176.300 -0.189 0.000 1.019 108 M CA -0.620 54.555 55.300 -0.208 0.000 0.932 108 M CB 2.115 34.546 32.600 -0.281 0.000 1.606 108 M HN 0.011 nan 8.290 nan 0.000 0.430 109 K N 2.699 122.981 120.400 -0.196 0.000 2.619 109 K HA 0.424 4.745 4.320 0.000 0.000 0.251 109 K C -0.956 175.553 176.600 -0.152 0.000 0.987 109 K CA -0.329 55.864 56.287 -0.157 0.000 0.844 109 K CB 1.079 33.520 32.500 -0.098 0.000 1.237 109 K HN 0.601 nan 8.250 nan 0.000 0.447 110 R N 1.319 121.725 120.500 -0.157 0.000 3.267 110 R HA -0.109 4.231 4.340 0.000 0.000 0.254 110 R C -0.766 175.453 176.300 -0.135 0.000 0.993 110 R CA 0.665 56.692 56.100 -0.121 0.000 0.670 110 R CB -2.103 28.151 30.300 -0.077 0.000 1.125 110 R HN 0.238 nan 8.270 nan 0.000 0.434 111 V N 1.386 121.181 119.914 -0.198 0.000 2.439 111 V HA 0.254 4.374 4.120 0.000 0.000 0.282 111 V C 1.104 177.116 176.094 -0.136 0.000 1.039 111 V CA -0.566 61.591 62.300 -0.238 0.000 0.913 111 V CB 1.614 33.137 31.823 -0.501 0.000 0.983 111 V HN 0.264 nan 8.190 nan 0.000 0.460 112 R N 3.038 123.493 120.500 -0.076 0.000 2.594 112 R HA 0.360 4.700 4.340 0.000 0.000 0.272 112 R C 1.475 177.767 176.300 -0.012 0.000 1.074 112 R CA 0.235 56.320 56.100 -0.025 0.000 1.105 112 R CB 0.408 30.708 30.300 -0.000 0.000 1.008 112 R HN 0.851 nan 8.270 nan 0.000 0.472 113 A N 3.510 126.338 122.820 0.013 0.000 1.948 113 A HA -0.270 4.050 4.320 0.000 0.000 0.220 113 A C 1.819 179.423 177.584 0.033 0.000 1.177 113 A CA 2.016 54.071 52.037 0.029 0.000 0.636 113 A CB -0.534 18.494 19.000 0.047 0.000 0.815 113 A HN 0.866 nan 8.150 nan 0.000 0.449 114 K N -1.231 119.188 120.400 0.033 0.000 2.362 114 K HA -0.106 4.214 4.320 0.000 0.000 0.200 114 K C 0.249 176.881 176.600 0.054 0.000 1.046 114 K CA 1.580 57.890 56.287 0.038 0.000 0.952 114 K CB -0.097 32.422 32.500 0.032 0.000 0.753 114 K HN 0.388 nan 8.250 nan 0.000 0.466 115 D N 0.604 121.042 120.400 0.063 0.000 2.417 115 D HA 0.136 4.776 4.640 0.000 0.000 0.207 115 D C 1.772 178.175 176.300 0.171 0.000 1.075 115 D CA 0.539 54.612 54.000 0.123 0.000 0.851 115 D CB 0.455 41.345 40.800 0.151 0.000 0.976 115 D HN 0.279 nan 8.370 nan 0.000 0.505 116 A N 1.701 124.562 122.820 0.068 0.000 1.915 116 A HA -0.203 4.118 4.320 0.000 0.000 0.220 116 A C 2.223 179.887 177.584 0.134 0.000 1.198 116 A CA 1.190 53.251 52.037 0.040 0.000 0.647 116 A CB -0.922 18.084 19.000 0.010 0.000 0.825 116 A HN 0.234 nan 8.150 nan 0.000 0.456 117 L N -0.485 120.810 121.223 0.121 0.000 2.275 117 L HA -0.143 4.197 4.340 0.000 0.000 0.215 117 L C 1.338 178.272 176.870 0.107 0.000 1.119 117 L CA 1.061 55.969 54.840 0.113 0.000 0.790 117 L CB -0.693 41.427 42.059 0.100 0.000 0.919 117 L HN 0.382 nan 8.230 nan 0.000 0.443 118 D N -0.602 119.883 120.400 0.143 0.000 2.378 118 D HA -0.137 4.503 4.640 0.000 0.000 0.222 118 D C 1.187 177.426 176.300 -0.102 0.000 0.980 118 D CA 1.144 55.158 54.000 0.024 0.000 0.907 118 D CB 0.200 40.999 40.800 -0.003 0.000 0.899 118 D HN 0.423 nan 8.370 nan 0.000 0.527 119 Y N -0.071 120.192 120.300 -0.061 0.000 2.481 119 Y HA 0.139 4.689 4.550 0.001 0.000 0.247 119 Y C 0.782 176.603 175.900 -0.133 0.000 1.151 119 Y CA -0.257 57.789 58.100 -0.090 0.000 1.238 119 Y CB 0.575 38.987 38.460 -0.081 0.000 1.179 119 Y HN -0.294 nan 8.280 nan 0.000 0.524 120 V N 1.769 121.677 119.914 -0.010 0.000 2.583 120 V HA -0.027 4.093 4.120 0.000 0.000 0.287 120 V C 1.003 176.968 176.094 -0.215 0.000 1.051 120 V CA -0.197 62.014 62.300 -0.149 0.000 1.010 120 V CB 1.461 33.169 31.823 -0.191 0.000 0.988 120 V HN 0.200 nan 8.190 nan 0.000 0.478 121 L N 4.578 125.622 121.223 -0.297 0.000 2.084 121 L HA 0.527 4.867 4.340 0.000 0.000 0.202 121 L C 0.900 177.606 176.870 -0.275 0.000 1.074 121 L CA 2.233 56.899 54.840 -0.290 0.000 0.757 121 L CB -0.398 41.426 42.059 -0.390 0.000 0.918 121 L HN 0.833 nan 8.230 nan 0.000 0.444 122 G N -3.515 105.041 108.800 -0.407 0.000 2.428 122 G HA2 0.331 4.292 3.960 0.000 0.000 0.305 122 G HA3 0.331 4.292 3.960 0.000 0.000 0.305 122 G C -1.939 172.578 174.900 -0.638 0.000 1.260 122 G CA -0.385 44.486 45.100 -0.381 0.000 0.853 122 G HN -0.010 nan 8.290 nan 0.000 0.480 123 Y N -1.457 118.852 120.300 0.014 0.000 2.634 123 Y HA 0.847 5.397 4.550 0.000 0.000 0.340 123 Y C 0.580 176.529 175.900 0.082 0.000 1.058 123 Y CA -0.435 57.686 58.100 0.035 0.000 1.081 123 Y CB 2.588 41.053 38.460 0.009 0.000 1.295 123 Y HN 0.801 nan 8.280 nan 0.000 0.487 124 T N 0.177 114.885 114.554 0.256 0.000 2.665 124 T HA 0.633 4.984 4.350 0.000 0.000 0.303 124 T C -1.909 172.857 174.700 0.111 0.000 1.334 124 T CA -0.583 61.627 62.100 0.184 0.000 1.011 124 T CB 0.838 69.839 68.868 0.222 0.000 1.573 124 T HN 0.472 nan 8.240 nan 0.000 0.492 125 I N 1.836 122.430 120.570 0.040 0.000 2.412 125 I HA 0.708 4.879 4.170 0.000 0.000 0.296 125 I C 0.061 176.179 176.117 0.002 0.000 0.987 125 I CA -0.937 60.365 61.300 0.002 0.000 1.180 125 I CB 1.676 39.644 38.000 -0.054 0.000 1.340 125 I HN 0.722 nan 8.210 nan 0.000 0.455 126 A N 4.741 127.574 122.820 0.020 0.000 2.386 126 A HA 0.574 4.894 4.320 0.000 0.000 0.311 126 A C -0.845 176.755 177.584 0.027 0.000 1.068 126 A CA -0.612 51.440 52.037 0.024 0.000 0.743 126 A CB 1.397 20.428 19.000 0.052 0.000 1.258 126 A HN 0.664 nan 8.150 nan 0.000 0.429 127 N N 1.702 120.413 118.700 0.020 0.000 2.816 127 N HA 0.166 4.906 4.740 0.000 0.000 0.236 127 N C -1.317 174.212 175.510 0.032 0.000 1.076 127 N CA -0.243 52.824 53.050 0.029 0.000 0.902 127 N CB 1.072 39.557 38.487 -0.002 0.000 1.149 127 N HN 0.649 nan 8.380 nan 0.000 0.506 128 D N 3.507 123.945 120.400 0.063 0.000 2.545 128 D HA 0.114 4.754 4.640 0.000 0.000 0.227 128 D C 0.203 176.515 176.300 0.021 0.000 1.150 128 D CA -0.159 53.892 54.000 0.084 0.000 1.046 128 D CB -0.214 40.685 40.800 0.165 0.000 1.098 128 D HN 0.444 nan 8.370 nan 0.000 0.502 129 L N 1.908 123.073 121.223 -0.096 0.000 2.482 129 L HA 0.279 4.619 4.340 0.000 0.000 0.273 129 L C 0.310 177.065 176.870 -0.192 0.000 1.228 129 L CA 0.012 54.660 54.840 -0.320 0.000 0.827 129 L CB 0.879 42.384 42.059 -0.923 0.000 1.099 129 L HN 0.121 nan 8.230 nan 0.000 0.494 130 V N 1.231 121.049 119.914 -0.160 0.000 2.891 130 V HA 0.720 4.840 4.120 0.000 0.000 0.304 130 V C -1.029 175.142 176.094 0.128 0.000 1.171 130 V CA -0.387 61.966 62.300 0.088 0.000 0.943 130 V CB 2.070 33.920 31.823 0.046 0.000 1.037 130 V HN 0.765 nan 8.190 nan 0.000 0.427 131 A N 6.395 129.372 122.820 0.262 0.000 2.540 131 A HA 0.548 4.868 4.320 0.000 0.000 0.340 131 A C 0.987 178.553 177.584 -0.030 0.000 1.424 131 A CA -0.576 51.519 52.037 0.097 0.000 0.940 131 A CB 0.355 19.475 19.000 0.199 0.000 1.149 131 A HN 0.811 nan 8.150 nan 0.000 0.505 132 R N 1.353 121.848 120.500 -0.008 0.000 2.139 132 R HA -0.170 4.170 4.340 0.000 0.000 0.243 132 R C 0.542 176.743 176.300 -0.164 0.000 1.145 132 R CA 1.824 57.909 56.100 -0.026 0.000 0.976 132 R CB -0.361 29.980 30.300 0.069 0.000 0.866 132 R HN 0.779 nan 8.270 nan 0.000 0.449 133 D N -0.372 119.836 120.400 -0.320 0.000 2.203 133 D HA -0.190 4.450 4.640 0.000 0.000 0.199 133 D C 1.002 177.098 176.300 -0.340 0.000 0.997 133 D CA 1.261 55.005 54.000 -0.427 0.000 0.863 133 D CB -0.249 40.158 40.800 -0.654 0.000 0.928 133 D HN 0.359 nan 8.370 nan 0.000 0.458 134 Y N -0.406 119.893 120.300 -0.002 0.000 2.461 134 Y HA 0.283 4.833 4.550 0.000 0.000 0.277 134 Y C 0.281 176.179 175.900 -0.002 0.000 1.182 134 Y CA -0.418 57.679 58.100 -0.004 0.000 1.276 134 Y CB -0.120 38.336 38.460 -0.007 0.000 1.087 134 Y HN -0.242 nan 8.280 nan 0.000 0.519 135 V N 1.150 121.105 119.914 0.069 0.000 2.357 135 V HA 0.153 4.273 4.120 0.000 0.000 0.284 135 V C 1.024 177.128 176.094 0.016 0.000 1.018 135 V CA 0.004 62.331 62.300 0.046 0.000 0.841 135 V CB 1.341 33.174 31.823 0.018 0.000 0.991 135 V HN 0.424 nan 8.190 nan 0.000 0.437 136 T N 1.669 116.245 114.554 0.037 0.000 2.939 136 T HA 0.106 4.456 4.350 0.000 0.000 0.254 136 T C 0.607 175.319 174.700 0.019 0.000 1.041 136 T CA 0.970 63.084 62.100 0.023 0.000 1.142 136 T CB -0.001 68.893 68.868 0.043 0.000 0.874 136 T HN 0.758 nan 8.240 nan 0.000 0.452 137 N N 0.089 118.817 118.700 0.045 0.000 3.395 137 N HA 0.179 4.919 4.740 0.000 0.000 0.293 137 N C 0.072 175.626 175.510 0.073 0.000 1.489 137 N CA -0.113 52.966 53.050 0.048 0.000 0.871 137 N CB 0.446 38.965 38.487 0.053 0.000 1.649 137 N HN 0.060 nan 8.380 nan 0.000 0.501 138 T N -3.477 111.125 114.554 0.080 0.000 3.235 138 T HA 0.133 4.484 4.350 0.000 0.000 0.251 138 T C 0.694 175.473 174.700 0.131 0.000 1.060 138 T CA -0.200 61.947 62.100 0.077 0.000 0.949 138 T CB -0.767 68.132 68.868 0.050 0.000 1.020 138 T HN 0.375 nan 8.240 nan 0.000 0.564 139 F N 2.668 122.624 119.950 0.010 0.000 2.075 139 F HA 0.229 4.756 4.527 0.001 0.000 0.297 139 F C 1.021 176.835 175.800 0.023 0.000 1.113 139 F CA 0.685 58.694 58.000 0.014 0.000 1.218 139 F CB 0.037 39.043 39.000 0.011 0.000 0.984 139 F HN 0.026 nan 8.300 nan 0.000 0.472 140 R N 1.156 121.596 120.500 -0.101 0.000 2.643 140 R HA 0.343 4.683 4.340 0.000 0.000 0.272 140 R C -2.311 173.960 176.300 -0.050 0.000 0.995 140 R CA -2.544 53.445 56.100 -0.184 0.000 1.032 140 R CB -0.690 29.561 30.300 -0.082 0.000 1.126 140 R HN 0.022 nan 8.270 nan 0.000 0.505 141 P HA 0.086 nan 4.420 nan 0.000 0.265 141 P C -2.169 175.174 177.300 0.070 0.000 1.193 141 P CA -0.905 62.229 63.100 0.056 0.000 0.765 141 P CB -0.012 31.749 31.700 0.101 0.000 0.823 142 P HA 0.221 nan 4.420 nan 0.000 0.220 142 P C 0.794 178.146 177.300 0.087 0.000 1.806 142 P CA -0.094 63.035 63.100 0.048 0.000 0.976 142 P CB -0.202 31.476 31.700 -0.036 0.000 1.952 143 I N 0.297 120.931 120.570 0.106 0.000 2.339 143 I HA -0.097 4.074 4.170 0.000 0.000 0.245 143 I C 2.693 178.828 176.117 0.030 0.000 1.096 143 I CA 0.773 62.137 61.300 0.106 0.000 1.408 143 I CB -0.160 37.944 38.000 0.173 0.000 1.092 143 I HN 0.090 nan 8.210 nan 0.000 0.423 144 R N 1.134 121.641 120.500 0.011 0.000 2.148 144 R HA -0.062 4.279 4.340 0.000 0.000 0.223 144 R C 2.153 178.430 176.300 -0.037 0.000 1.088 144 R CA 1.281 57.339 56.100 -0.071 0.000 0.985 144 R CB -0.048 30.184 30.300 -0.114 0.000 0.880 144 R HN 0.338 nan 8.270 nan 0.000 0.451 145 A N 0.093 122.969 122.820 0.094 0.000 2.030 145 A HA 0.024 4.344 4.320 0.000 0.000 0.215 145 A C 1.492 179.212 177.584 0.226 0.000 1.164 145 A CA 0.844 53.016 52.037 0.225 0.000 0.697 145 A CB 0.204 19.324 19.000 0.199 0.000 0.827 145 A HN 0.263 nan 8.150 nan 0.000 0.457 146 K N -1.687 118.804 120.400 0.153 0.000 2.464 146 K HA 0.136 4.457 4.320 0.000 0.000 0.206 146 K C 1.138 177.832 176.600 0.157 0.000 1.186 146 K CA 0.520 56.944 56.287 0.227 0.000 0.990 146 K CB 0.671 33.252 32.500 0.135 0.000 1.003 146 K HN 0.278 nan 8.250 nan 0.000 0.562 147 G N 2.013 110.815 108.800 0.004 0.000 3.591 147 G HA2 0.068 4.028 3.960 0.000 0.000 0.282 147 G HA3 0.068 4.028 3.960 0.000 0.000 0.282 147 G C -0.082 174.712 174.900 -0.178 0.000 1.238 147 G CA -0.369 44.653 45.100 -0.131 0.000 0.993 147 G HN 0.018 nan 8.290 nan 0.000 0.542 148 R N 0.443 120.795 120.500 -0.247 0.000 2.615 148 R HA 0.228 4.569 4.340 0.000 0.000 0.270 148 R C -0.702 175.434 176.300 -0.274 0.000 1.081 148 R CA -0.776 55.077 56.100 -0.410 0.000 1.154 148 R CB 0.601 30.351 30.300 -0.917 0.000 1.063 148 R HN 0.054 nan 8.270 nan 0.000 0.519 149 D N 1.425 121.695 120.400 -0.215 0.000 2.472 149 D HA -0.041 4.600 4.640 0.000 0.000 0.237 149 D C 0.856 177.145 176.300 -0.019 0.000 1.141 149 D CA 1.366 55.308 54.000 -0.097 0.000 0.875 149 D CB 0.545 41.299 40.800 -0.076 0.000 1.192 149 D HN 0.783 nan 8.370 nan 0.000 0.450 150 T N -1.365 113.224 114.554 0.057 0.000 6.885 150 T HA -0.313 4.037 4.350 0.000 0.000 0.286 150 T C 0.854 175.732 174.700 0.298 0.000 2.119 150 T CA 0.801 62.984 62.100 0.139 0.000 3.358 150 T CB -2.443 66.508 68.868 0.138 0.000 1.764 150 T HN 0.447 nan 8.240 nan 0.000 1.202 151 F N 0.350 120.288 119.950 -0.019 0.000 2.725 151 F HA 0.531 5.058 4.527 0.000 0.000 0.303 151 F C 1.142 176.943 175.800 0.001 0.000 1.167 151 F CA -0.624 57.374 58.000 -0.004 0.000 1.403 151 F CB 0.475 39.471 39.000 -0.007 0.000 1.077 151 F HN 0.277 nan 8.300 nan 0.000 0.537 152 L N 0.962 122.258 121.223 0.122 0.000 2.511 152 L HA 0.474 4.814 4.340 0.000 0.000 0.252 152 L C -2.871 174.008 176.870 0.015 0.000 1.542 152 L CA -2.013 52.858 54.840 0.051 0.000 0.822 152 L CB 0.205 42.284 42.059 0.033 0.000 1.050 152 L HN -0.255 nan 8.230 nan 0.000 0.516 153 P HA 0.227 nan 4.420 nan 0.000 0.266 153 P C -1.273 176.008 177.300 -0.032 0.000 1.195 153 P CA 0.178 63.268 63.100 -0.016 0.000 0.768 153 P CB 0.784 32.472 31.700 -0.021 0.000 0.838 154 L N 3.155 124.343 121.223 -0.058 0.000 2.470 154 L HA 0.803 5.143 4.340 0.000 0.000 0.268 154 L C 0.111 176.912 176.870 -0.114 0.000 0.964 154 L CA 0.376 55.172 54.840 -0.074 0.000 0.839 154 L CB 1.505 43.510 42.059 -0.090 0.000 1.276 154 L HN 0.686 nan 8.230 nan 0.000 0.403 155 G N 4.154 112.883 108.800 -0.118 0.000 2.260 155 G HA2 0.012 3.972 3.960 0.000 0.000 0.250 155 G HA3 0.012 3.972 3.960 0.000 0.000 0.250 155 G C -2.775 171.915 174.900 -0.350 0.000 1.340 155 G CA -0.028 44.953 45.100 -0.199 0.000 1.056 155 G HN 0.335 nan 8.290 nan 0.000 0.471 156 P HA 0.281 nan 4.420 nan 0.000 0.231 156 P C 0.063 176.907 177.300 -0.761 0.000 1.168 156 P CA 0.748 63.252 63.100 -0.993 0.000 0.779 156 P CB 0.022 30.520 31.700 -2.004 0.000 0.844 157 F N -1.355 118.562 119.950 -0.056 0.000 2.575 157 F HA 0.493 5.020 4.527 0.000 0.000 0.330 157 F C 0.125 176.016 175.800 0.150 0.000 1.056 157 F CA -1.578 56.469 58.000 0.078 0.000 0.964 157 F CB 0.838 39.860 39.000 0.038 0.000 1.258 157 F HN -0.431 nan 8.300 nan 0.000 0.484 158 L N 2.922 124.399 121.223 0.423 0.000 2.321 158 L HA 0.524 4.864 4.340 0.000 0.000 0.272 158 L C -0.977 176.032 176.870 0.232 0.000 1.050 158 L CA -0.558 54.476 54.840 0.323 0.000 0.893 158 L CB 0.406 42.662 42.059 0.329 0.000 1.272 158 L HN 0.375 nan 8.230 nan 0.000 0.435 159 V N 5.864 125.902 119.914 0.208 0.000 2.415 159 V HA 0.264 4.385 4.120 0.000 0.000 0.267 159 V C 0.223 176.388 176.094 0.118 0.000 1.042 159 V CA -0.289 62.104 62.300 0.155 0.000 1.000 159 V CB 0.930 32.846 31.823 0.156 0.000 1.015 159 V HN 0.478 nan 8.190 nan 0.000 0.478 160 V N 4.661 124.623 119.914 0.081 0.000 2.417 160 V HA 0.411 4.531 4.120 0.000 0.000 0.291 160 V C 0.510 176.632 176.094 0.048 0.000 1.024 160 V CA -0.614 61.713 62.300 0.046 0.000 0.861 160 V CB 1.120 32.957 31.823 0.023 0.000 0.985 160 V HN 1.030 nan 8.190 nan 0.000 0.436 161 E N 2.597 122.827 120.200 0.050 0.000 2.389 161 E HA -0.241 4.109 4.350 0.000 0.000 0.243 161 E C 0.588 177.216 176.600 0.046 0.000 1.154 161 E CA 0.994 57.420 56.400 0.044 0.000 0.723 161 E CB -0.633 29.081 29.700 0.023 0.000 1.261 161 E HN 0.904 nan 8.360 nan 0.000 0.390 162 E N -0.928 119.310 120.200 0.063 0.000 2.444 162 E HA 0.082 4.432 4.350 0.000 0.000 0.209 162 E C 0.015 176.630 176.600 0.026 0.000 0.806 162 E CA 0.067 56.490 56.400 0.040 0.000 1.240 162 E CB 1.000 30.721 29.700 0.034 0.000 1.238 162 E HN -0.009 nan 8.360 nan 0.000 0.591 163 V N 2.740 122.678 119.914 0.040 0.000 2.488 163 V HA 0.008 4.128 4.120 0.000 0.000 0.277 163 V C 0.623 176.708 176.094 -0.015 0.000 1.046 163 V CA 0.507 62.782 62.300 -0.042 0.000 0.986 163 V CB 1.235 32.946 31.823 -0.187 0.000 0.989 163 V HN 0.180 nan 8.190 nan 0.000 0.475 164 E N 2.335 122.515 120.200 -0.033 0.000 2.122 164 E HA 0.034 4.385 4.350 0.000 0.000 0.190 164 E C 0.246 176.833 176.600 -0.021 0.000 0.977 164 E CA 0.640 57.035 56.400 -0.009 0.000 0.820 164 E CB 0.227 29.925 29.700 -0.003 0.000 0.770 164 E HN 0.795 nan 8.360 nan 0.000 0.462 165 D N -1.102 119.260 120.400 -0.065 0.000 2.890 165 D HA 0.120 4.760 4.640 0.000 0.000 0.233 165 D C -2.201 174.000 176.300 -0.165 0.000 1.306 165 D CA -2.023 51.934 54.000 -0.073 0.000 0.929 165 D CB 1.710 42.491 40.800 -0.032 0.000 1.512 165 D HN -0.252 nan 8.370 nan 0.000 0.568 166 P HA -0.089 nan 4.420 nan 0.000 0.229 166 P C 0.557 177.742 177.300 -0.191 0.000 1.160 166 P CA 0.625 63.532 63.100 -0.321 0.000 0.777 166 P CB 0.491 32.026 31.700 -0.275 0.000 0.814 167 Q N -0.085 119.646 119.800 -0.115 0.000 2.403 167 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 167 Q C 0.034 175.976 176.000 -0.097 0.000 0.932 167 Q CA 0.696 56.446 55.803 -0.087 0.000 0.945 167 Q CB -0.165 28.550 28.738 -0.039 0.000 1.045 167 Q HN 0.271 nan 8.270 nan 0.000 0.511 168 D N 0.333 120.658 120.400 -0.125 0.000 2.513 168 D HA 0.376 5.017 4.640 0.000 0.000 0.295 168 D C -1.345 174.846 176.300 -0.182 0.000 1.202 168 D CA -0.057 53.912 54.000 -0.051 0.000 0.849 168 D CB -0.112 40.740 40.800 0.086 0.000 1.116 168 D HN -0.066 nan 8.370 nan 0.000 0.502 169 L N 2.250 123.151 121.223 -0.535 0.000 2.493 169 L HA 0.494 4.834 4.340 0.000 0.000 0.265 169 L C -0.230 176.410 176.870 -0.383 0.000 0.954 169 L CA -1.181 53.418 54.840 -0.400 0.000 0.844 169 L CB 1.570 43.395 42.059 -0.389 0.000 1.302 169 L HN 0.227 nan 8.230 nan 0.000 0.405 170 W N 3.050 124.360 121.300 0.017 0.000 2.184 170 W HA 0.677 5.337 4.660 0.000 0.000 0.338 170 W C -1.565 174.983 176.519 0.050 0.000 1.257 170 W CA -0.762 56.668 57.345 0.141 0.000 1.243 170 W CB 0.462 30.034 29.460 0.185 0.000 1.122 170 W HN 0.299 nan 8.180 nan 0.000 0.585 171 L N 3.044 124.540 121.223 0.456 0.000 2.385 171 L HA 0.600 4.940 4.340 0.000 0.000 0.273 171 L C -0.118 176.968 176.870 0.360 0.000 0.990 171 L CA -0.922 54.097 54.840 0.299 0.000 0.821 171 L CB 1.989 44.117 42.059 0.115 0.000 1.279 171 L HN 0.503 nan 8.230 nan 0.000 0.412 172 R N 1.947 122.667 120.500 0.366 0.000 2.771 172 R HA 0.927 5.267 4.340 0.000 0.000 0.274 172 R C -1.324 175.048 176.300 0.120 0.000 0.987 172 R CA -0.952 55.266 56.100 0.196 0.000 0.908 172 R CB 2.560 33.002 30.300 0.238 0.000 1.213 172 R HN 0.705 nan 8.270 nan 0.000 0.468 173 A N 1.649 124.414 122.820 -0.090 0.000 2.488 173 A HA 0.711 5.031 4.320 0.000 0.000 0.298 173 A C -1.856 175.569 177.584 -0.264 0.000 1.044 173 A CA -0.586 51.393 52.037 -0.096 0.000 0.693 173 A CB 1.093 20.015 19.000 -0.131 0.000 1.272 173 A HN 0.578 nan 8.150 nan 0.000 0.402 174 Y N 0.133 120.350 120.300 -0.138 0.000 2.499 174 Y HA 0.623 5.173 4.550 0.001 0.000 0.347 174 Y C -0.173 175.648 175.900 -0.130 0.000 0.987 174 Y CA -1.147 56.898 58.100 -0.091 0.000 1.044 174 Y CB 2.441 40.869 38.460 -0.054 0.000 1.245 174 Y HN 0.403 nan 8.280 nan 0.000 0.461 175 V N 3.182 123.143 119.914 0.078 0.000 2.409 175 V HA 0.286 4.406 4.120 0.000 0.000 0.290 175 V C -0.438 175.685 176.094 0.048 0.000 1.017 175 V CA -1.294 61.025 62.300 0.030 0.000 0.841 175 V CB 1.123 32.972 31.823 0.043 0.000 1.003 175 V HN 0.954 nan 8.190 nan 0.000 0.426 176 N N 4.089 122.806 118.700 0.028 0.000 2.747 176 N HA -0.227 4.514 4.740 0.000 0.000 0.249 176 N C 1.203 176.733 175.510 0.034 0.000 1.107 176 N CA 1.524 54.586 53.050 0.019 0.000 0.707 176 N CB -1.110 37.385 38.487 0.014 0.000 1.054 176 N HN 1.507 nan 8.380 nan 0.000 0.555 177 G N -0.039 108.795 108.800 0.056 0.000 2.299 177 G HA2 -0.364 3.596 3.960 0.000 0.000 0.237 177 G HA3 -0.364 3.596 3.960 0.000 0.000 0.237 177 G C -0.189 174.820 174.900 0.181 0.000 1.027 177 G CA 0.574 45.713 45.100 0.065 0.000 0.619 177 G HN 0.648 nan 8.290 nan 0.000 0.513 178 E N 1.053 121.340 120.200 0.145 0.000 2.217 178 E HA 0.414 4.764 4.350 0.000 0.000 0.279 178 E C 0.375 177.041 176.600 0.111 0.000 1.068 178 E CA -0.898 55.577 56.400 0.125 0.000 0.882 178 E CB 0.287 30.023 29.700 0.059 0.000 1.039 178 E HN 0.364 nan 8.360 nan 0.000 0.418 179 L N 6.384 127.640 121.223 0.055 0.000 2.742 179 L HA -0.022 4.318 4.340 0.000 0.000 0.275 179 L C 0.584 177.332 176.870 -0.203 0.000 1.141 179 L CA 0.788 55.407 54.840 -0.368 0.000 0.987 179 L CB -0.100 41.703 42.059 -0.427 0.000 1.319 179 L HN 0.581 nan 8.230 nan 0.000 0.478 180 R N 3.558 123.966 120.500 -0.153 0.000 2.359 180 R HA 0.189 4.529 4.340 0.000 0.000 0.231 180 R C -0.048 176.251 176.300 -0.001 0.000 0.913 180 R CA 0.026 56.110 56.100 -0.026 0.000 1.075 180 R CB 0.346 30.691 30.300 0.074 0.000 1.087 180 R HN 0.765 nan 8.270 nan 0.000 0.515 181 Q N 0.666 120.417 119.800 -0.083 0.000 2.647 181 Q HA 0.125 4.465 4.340 0.000 0.000 0.283 181 Q C -1.932 174.021 176.000 -0.077 0.000 0.943 181 Q CA -0.641 55.147 55.803 -0.025 0.000 0.813 181 Q CB 1.978 30.783 28.738 0.112 0.000 1.477 181 Q HN 0.221 nan 8.270 nan 0.000 0.393 182 E N 0.468 120.657 120.200 -0.019 0.000 2.401 182 E HA 0.814 5.164 4.350 0.000 0.000 0.280 182 E C -0.928 175.709 176.600 0.063 0.000 1.039 182 E CA -0.892 55.514 56.400 0.010 0.000 0.814 182 E CB 1.906 31.588 29.700 -0.030 0.000 1.275 182 E HN 0.828 nan 8.360 nan 0.000 0.448 183 G N 0.307 109.187 108.800 0.133 0.000 2.342 183 G HA2 0.405 4.365 3.960 0.000 0.000 0.297 183 G HA3 0.405 4.365 3.960 0.000 0.000 0.297 183 G C -2.177 172.905 174.900 0.303 0.000 1.313 183 G CA -0.730 44.476 45.100 0.178 0.000 0.830 183 G HN 0.666 nan 8.290 nan 0.000 0.506 184 H N -1.598 117.590 119.070 0.197 0.000 2.851 184 H HA 0.598 5.154 4.556 0.000 0.000 0.372 184 H C 1.370 176.853 175.328 0.259 0.000 1.158 184 H CA 0.439 56.610 56.048 0.205 0.000 1.159 184 H CB 2.282 32.137 29.762 0.156 0.000 1.757 184 H HN 0.661 nan 8.280 nan 0.000 0.546 185 T N -0.498 113.952 114.554 -0.173 0.000 3.113 185 T HA -0.056 4.294 4.350 0.000 0.000 0.256 185 T C 1.878 176.532 174.700 -0.077 0.000 1.131 185 T CA 0.987 63.083 62.100 -0.007 0.000 1.074 185 T CB -0.137 68.672 68.868 -0.098 0.000 0.944 185 T HN 0.328 nan 8.240 nan 0.000 0.516 186 S N 1.339 117.043 115.700 0.008 0.000 2.447 186 S HA 0.016 4.486 4.470 0.000 0.000 0.233 186 S C 1.663 176.275 174.600 0.020 0.000 1.006 186 S CA 0.314 58.578 58.200 0.106 0.000 0.957 186 S CB -0.353 63.062 63.200 0.358 0.000 0.773 186 S HN 0.612 nan 8.310 nan 0.000 0.507 187 R N 0.561 121.066 120.500 0.009 0.000 2.547 187 R HA 0.283 4.623 4.340 0.000 0.000 0.258 187 R C 0.045 176.114 176.300 -0.385 0.000 1.115 187 R CA -0.121 55.932 56.100 -0.078 0.000 1.152 187 R CB -0.151 30.191 30.300 0.070 0.000 1.221 187 R HN 0.399 nan 8.270 nan 0.000 0.539 188 M N 1.573 120.890 119.600 -0.471 0.000 2.108 188 M HA 0.113 4.593 4.480 0.000 0.000 0.347 188 M C 0.776 176.895 176.300 -0.302 0.000 1.326 188 M CA -0.101 54.817 55.300 -0.637 0.000 1.126 188 M CB 0.688 33.028 32.600 -0.434 0.000 1.606 188 M HN 0.214 nan 8.290 nan 0.000 0.462 189 L N 4.614 125.694 121.223 -0.239 0.000 1.997 189 L HA -0.184 4.156 4.340 0.000 0.000 0.216 189 L C 0.032 176.784 176.870 -0.197 0.000 1.074 189 L CA 1.451 56.202 54.840 -0.148 0.000 0.763 189 L CB -0.482 41.560 42.059 -0.028 0.000 0.890 189 L HN 0.603 nan 8.230 nan 0.000 0.434 190 Y N -0.130 120.112 120.300 -0.096 0.000 2.328 190 Y HA 0.206 4.756 4.550 0.000 0.000 0.337 190 Y C 0.764 176.630 175.900 -0.057 0.000 0.966 190 Y CA -0.994 57.066 58.100 -0.067 0.000 1.136 190 Y CB 1.447 39.869 38.460 -0.063 0.000 1.170 190 Y HN 0.006 nan 8.280 nan 0.000 0.470 191 S N 0.826 116.568 115.700 0.070 0.000 2.608 191 S HA 0.140 4.610 4.470 0.000 0.000 0.261 191 S C 1.042 175.697 174.600 0.091 0.000 1.314 191 S CA -0.654 57.573 58.200 0.046 0.000 0.992 191 S CB 0.941 64.153 63.200 0.019 0.000 0.935 191 S HN 0.469 nan 8.310 nan 0.000 0.564 192 V N 1.535 121.496 119.914 0.079 0.000 2.295 192 V HA -0.143 3.978 4.120 0.000 0.000 0.246 192 V C 2.997 179.145 176.094 0.090 0.000 1.049 192 V CA 2.297 64.657 62.300 0.100 0.000 1.024 192 V CB -1.797 30.107 31.823 0.134 0.000 0.648 192 V HN 1.012 nan 8.190 nan 0.000 0.447 193 A N -0.569 122.299 122.820 0.080 0.000 1.972 193 A HA -0.233 4.087 4.320 0.000 0.000 0.219 193 A C 2.170 179.800 177.584 0.076 0.000 1.169 193 A CA 1.869 53.947 52.037 0.068 0.000 0.635 193 A CB -0.385 18.651 19.000 0.059 0.000 0.810 193 A HN 0.658 nan 8.150 nan 0.000 0.446 194 E N -0.359 119.905 120.200 0.106 0.000 2.112 194 E HA -0.021 4.329 4.350 0.000 0.000 0.190 194 E C 1.919 178.631 176.600 0.187 0.000 0.979 194 E CA 0.695 57.192 56.400 0.161 0.000 0.814 194 E CB -0.201 29.627 29.700 0.215 0.000 0.762 194 E HN 0.613 nan 8.360 nan 0.000 0.460 195 L N 0.814 122.128 121.223 0.152 0.000 2.046 195 L HA -0.185 4.155 4.340 0.000 0.000 0.208 195 L C 2.458 179.392 176.870 0.106 0.000 1.077 195 L CA 0.938 55.849 54.840 0.118 0.000 0.747 195 L CB -0.360 41.750 42.059 0.085 0.000 0.896 195 L HN 0.167 nan 8.230 nan 0.000 0.432 196 L N -0.415 120.842 121.223 0.057 0.000 2.083 196 L HA -0.218 4.122 4.340 0.000 0.000 0.209 196 L C 2.639 179.487 176.870 -0.037 0.000 1.083 196 L CA 1.276 56.110 54.840 -0.011 0.000 0.752 196 L CB -0.480 41.563 42.059 -0.028 0.000 0.899 196 L HN 0.376 nan 8.230 nan 0.000 0.433 197 E N 0.258 120.470 120.200 0.019 0.000 2.047 197 E HA -0.269 4.081 4.350 0.000 0.000 0.191 197 E C 2.199 178.823 176.600 0.040 0.000 0.987 197 E CA 1.271 57.678 56.400 0.011 0.000 0.799 197 E CB -0.129 29.607 29.700 0.059 0.000 0.752 197 E HN 0.355 nan 8.360 nan 0.000 0.449 198 F N 1.336 121.275 119.950 -0.018 0.000 2.102 198 F HA -0.148 4.379 4.527 0.000 0.000 0.298 198 F C 1.971 177.749 175.800 -0.037 0.000 1.105 198 F CA 1.528 59.538 58.000 0.016 0.000 1.239 198 F CB -0.117 38.895 39.000 0.020 0.000 0.991 198 F HN 0.012 nan 8.300 nan 0.000 0.474 199 I N -0.119 120.403 120.570 -0.081 0.000 2.163 199 I HA -0.274 3.896 4.170 0.000 0.000 0.240 199 I C 2.557 178.214 176.117 -0.768 0.000 1.081 199 I CA 1.465 62.480 61.300 -0.474 0.000 1.353 199 I CB -0.816 37.054 38.000 -0.216 0.000 1.054 199 I HN 0.244 nan 8.210 nan 0.000 0.407 200 S N 0.070 115.520 115.700 -0.418 0.000 2.537 200 S HA -0.170 4.300 4.470 0.000 0.000 0.240 200 S C 1.823 176.221 174.600 -0.336 0.000 0.981 200 S CA 0.846 58.824 58.200 -0.369 0.000 0.948 200 S CB -0.338 62.700 63.200 -0.270 0.000 0.759 200 S HN 0.425 nan 8.310 nan 0.000 0.531 201 E N 1.509 121.510 120.200 -0.332 0.000 2.152 201 E HA -0.090 4.260 4.350 0.000 0.000 0.192 201 E C 1.304 177.833 176.600 -0.119 0.000 0.983 201 E CA 1.184 57.474 56.400 -0.184 0.000 0.818 201 E CB -0.106 29.520 29.700 -0.123 0.000 0.758 201 E HN 0.854 nan 8.360 nan 0.000 0.467 202 F N -1.228 118.606 119.950 -0.192 0.000 2.746 202 F HA 0.426 4.954 4.527 0.001 0.000 0.313 202 F C 0.524 176.251 175.800 -0.122 0.000 1.095 202 F CA -0.622 57.284 58.000 -0.158 0.000 1.224 202 F CB 0.194 39.078 39.000 -0.194 0.000 1.060 202 F HN -0.194 nan 8.300 nan 0.000 0.584 203 M N 1.945 121.186 119.600 -0.598 0.000 2.213 203 M HA 0.419 4.899 4.480 0.000 0.000 0.286 203 M C -1.205 174.920 176.300 -0.291 0.000 1.008 203 M CA -0.370 54.711 55.300 -0.365 0.000 0.937 203 M CB 1.885 34.201 32.600 -0.473 0.000 1.600 203 M HN -0.033 nan 8.290 nan 0.000 0.450 204 T N 5.903 120.362 114.554 -0.158 0.000 2.799 204 T HA 0.322 4.672 4.350 0.000 0.000 0.296 204 T C -0.110 174.523 174.700 -0.112 0.000 0.947 204 T CA -0.003 62.021 62.100 -0.126 0.000 1.141 204 T CB -0.176 68.648 68.868 -0.073 0.000 0.891 204 T HN 0.526 nan 8.240 nan 0.000 0.533 205 L N 4.155 125.306 121.223 -0.121 0.000 2.289 205 L HA 0.430 4.770 4.340 0.000 0.000 0.285 205 L C 0.696 177.534 176.870 -0.053 0.000 1.049 205 L CA -0.590 54.197 54.840 -0.089 0.000 0.804 205 L CB 1.035 43.028 42.059 -0.109 0.000 1.195 205 L HN 0.624 nan 8.230 nan 0.000 0.428 206 E N 3.707 123.892 120.200 -0.026 0.000 2.232 206 E HA 0.390 4.740 4.350 0.000 0.000 0.264 206 E C -2.440 174.144 176.600 -0.026 0.000 0.973 206 E CA -2.143 54.252 56.400 -0.009 0.000 0.849 206 E CB 1.084 30.797 29.700 0.021 0.000 1.198 206 E HN 0.318 nan 8.360 nan 0.000 0.407 207 P HA -0.126 nan 4.420 nan 0.000 0.264 207 P C -1.000 176.233 177.300 -0.111 0.000 1.183 207 P CA 0.970 63.939 63.100 -0.217 0.000 0.763 207 P CB -0.002 31.575 31.700 -0.206 0.000 0.807 208 Y N -1.239 119.003 120.300 -0.096 0.000 4.936 208 Y HA -0.247 4.304 4.550 0.000 0.000 0.260 208 Y C 0.688 176.610 175.900 0.037 0.000 0.928 208 Y CA 0.299 58.343 58.100 -0.092 0.000 1.869 208 Y CB -1.988 36.482 38.460 0.017 0.000 1.344 208 Y HN 0.362 nan 8.280 nan 0.000 0.521 209 D N 0.549 121.002 120.400 0.088 0.000 2.362 209 D HA 0.491 5.131 4.640 0.000 0.000 0.242 209 D C 0.069 176.417 176.300 0.081 0.000 1.132 209 D CA 0.220 54.279 54.000 0.099 0.000 0.907 209 D CB 1.528 42.351 40.800 0.039 0.000 1.195 209 D HN -0.061 nan 8.370 nan 0.000 0.429 210 V N 2.157 122.139 119.914 0.112 0.000 2.656 210 V HA 0.346 4.466 4.120 0.000 0.000 0.307 210 V C -0.541 175.585 176.094 0.054 0.000 1.051 210 V CA -0.944 61.418 62.300 0.104 0.000 0.893 210 V CB 1.978 33.915 31.823 0.190 0.000 0.999 210 V HN 0.296 nan 8.190 nan 0.000 0.426 211 L N 5.924 127.170 121.223 0.039 0.000 2.305 211 L HA 0.627 4.967 4.340 0.000 0.000 0.284 211 L C -0.796 176.099 176.870 0.042 0.000 1.013 211 L CA 0.035 54.887 54.840 0.021 0.000 0.819 211 L CB 1.215 43.288 42.059 0.023 0.000 1.227 211 L HN 0.548 nan 8.230 nan 0.000 0.417 212 L N 4.643 125.870 121.223 0.006 0.000 2.276 212 L HA 0.396 4.737 4.340 0.000 0.000 0.286 212 L C 1.087 178.008 176.870 0.085 0.000 1.061 212 L CA -0.266 54.602 54.840 0.046 0.000 0.807 212 L CB 1.399 43.467 42.059 0.016 0.000 1.177 212 L HN 0.792 nan 8.230 nan 0.000 0.429 213 T N -1.368 113.270 114.554 0.140 0.000 3.144 213 T HA 0.414 4.764 4.350 0.000 0.000 0.249 213 T C 0.790 175.666 174.700 0.294 0.000 1.089 213 T CA 0.112 62.327 62.100 0.192 0.000 0.989 213 T CB 0.101 69.086 68.868 0.194 0.000 0.992 213 T HN 0.969 nan 8.240 nan 0.000 0.540 214 G N -0.053 108.900 108.800 0.254 0.000 2.712 214 G HA2 0.160 4.120 3.960 0.000 0.000 0.683 214 G HA3 0.160 4.120 3.960 0.000 0.000 0.683 214 G C -0.573 174.335 174.900 0.013 0.000 1.320 214 G CA -0.438 44.812 45.100 0.250 0.000 0.847 214 G HN 0.764 nan 8.290 nan 0.000 0.553 215 T N 1.547 115.987 114.554 -0.191 0.000 2.916 215 T HA 0.771 5.121 4.350 0.000 0.000 0.305 215 T C -2.680 171.678 174.700 -0.571 0.000 1.119 215 T CA -0.409 61.371 62.100 -0.533 0.000 1.008 215 T CB 2.253 70.991 68.868 -0.216 0.000 1.129 215 T HN 0.689 nan 8.240 nan 0.000 0.480 216 P HA 0.315 nan 4.420 nan 0.000 0.274 216 P C -0.796 176.423 177.300 -0.136 0.000 1.231 216 P CA -0.527 62.428 63.100 -0.242 0.000 0.790 216 P CB 0.731 32.359 31.700 -0.120 0.000 0.951 217 K N 0.767 121.128 120.400 -0.065 0.000 2.319 217 K HA 0.550 4.870 4.320 0.000 0.000 0.265 217 K C 0.808 177.354 176.600 -0.090 0.000 1.000 217 K CA 0.109 56.340 56.287 -0.093 0.000 0.943 217 K CB 0.148 32.611 32.500 -0.061 0.000 0.950 217 K HN 0.814 nan 8.250 nan 0.000 0.485 218 G N 0.817 109.539 108.800 -0.129 0.000 2.320 218 G HA2 0.173 4.133 3.960 0.000 0.000 0.296 218 G HA3 0.173 4.133 3.960 0.000 0.000 0.296 218 G C -1.183 173.638 174.900 -0.132 0.000 1.306 218 G CA -1.188 43.853 45.100 -0.099 0.000 0.836 218 G HN 0.476 nan 8.290 nan 0.000 0.517 219 I N 1.388 121.914 120.570 -0.072 0.000 2.581 219 I HA 0.231 4.401 4.170 0.000 0.000 0.285 219 I C 0.711 176.765 176.117 -0.105 0.000 1.129 219 I CA 0.428 61.698 61.300 -0.050 0.000 1.397 219 I CB 0.866 38.871 38.000 0.009 0.000 1.399 219 I HN 0.310 nan 8.210 nan 0.000 0.537 220 S N 3.597 119.183 115.700 -0.190 0.000 2.820 220 S HA 0.055 4.525 4.470 0.000 0.000 0.265 220 S C 0.243 174.815 174.600 -0.048 0.000 1.043 220 S CA -0.480 57.390 58.200 -0.550 0.000 1.245 220 S CB 0.203 62.822 63.200 -0.968 0.000 1.187 220 S HN 0.704 nan 8.310 nan 0.000 0.673 221 Q N 2.931 122.851 119.800 0.199 0.000 2.297 221 Q HA 0.373 4.713 4.340 0.000 0.000 0.267 221 Q C -0.272 175.760 176.000 0.053 0.000 1.006 221 Q CA -0.060 55.780 55.803 0.063 0.000 0.896 221 Q CB 0.663 29.376 28.738 -0.041 0.000 1.186 221 Q HN 0.351 nan 8.270 nan 0.000 0.392 222 V N 1.635 121.578 119.914 0.049 0.000 3.019 222 V HA 0.784 4.904 4.120 0.000 0.000 0.317 222 V C -0.748 175.409 176.094 0.104 0.000 1.094 222 V CA -1.084 61.279 62.300 0.105 0.000 1.000 222 V CB 2.130 34.052 31.823 0.164 0.000 1.060 222 V HN 0.746 nan 8.190 nan 0.000 0.443 223 R N 0.875 121.387 120.500 0.021 0.000 2.888 223 R HA 0.608 4.948 4.340 0.000 0.000 0.264 223 R C -3.048 173.127 176.300 -0.208 0.000 1.045 223 R CA -2.402 53.602 56.100 -0.159 0.000 0.962 223 R CB 1.642 31.838 30.300 -0.174 0.000 1.210 223 R HN 0.520 nan 8.270 nan 0.000 0.479 224 P HA 0.072 nan 4.420 nan 0.000 0.263 224 P C 0.569 177.794 177.300 -0.126 0.000 1.195 224 P CA 1.187 64.136 63.100 -0.252 0.000 0.762 224 P CB 0.370 31.875 31.700 -0.325 0.000 0.799 225 G N 2.133 110.897 108.800 -0.060 0.000 2.232 225 G HA2 -0.167 3.793 3.960 0.000 0.000 0.226 225 G HA3 -0.167 3.793 3.960 0.000 0.000 0.226 225 G C 0.002 174.886 174.900 -0.026 0.000 0.996 225 G CA -0.416 44.660 45.100 -0.040 0.000 0.626 225 G HN 0.482 nan 8.290 nan 0.000 0.509 226 D N 0.285 120.673 120.400 -0.020 0.000 2.362 226 D HA 0.485 5.125 4.640 0.000 0.000 0.242 226 D C 0.230 176.527 176.300 -0.005 0.000 1.132 226 D CA 0.195 54.191 54.000 -0.006 0.000 0.907 226 D CB 1.957 42.763 40.800 0.011 0.000 1.195 226 D HN 0.156 nan 8.370 nan 0.000 0.429 227 V N 3.023 122.931 119.914 -0.011 0.000 2.350 227 V HA 0.254 4.374 4.120 0.000 0.000 0.285 227 V C 0.164 176.237 176.094 -0.035 0.000 1.014 227 V CA -0.560 61.727 62.300 -0.022 0.000 0.831 227 V CB 1.044 32.852 31.823 -0.024 0.000 1.000 227 V HN 0.364 nan 8.190 nan 0.000 0.433 228 M N 5.180 124.745 119.600 -0.059 0.000 2.233 228 M HA 0.580 5.060 4.480 0.000 0.000 0.355 228 M C -0.074 176.167 176.300 -0.097 0.000 1.191 228 M CA -0.162 55.065 55.300 -0.123 0.000 1.101 228 M CB 1.246 33.734 32.600 -0.187 0.000 1.592 228 M HN 0.458 nan 8.290 nan 0.000 0.461 229 R N 3.800 124.254 120.500 -0.077 0.000 2.473 229 R HA 0.597 4.937 4.340 0.000 0.000 0.303 229 R C -1.886 174.429 176.300 0.025 0.000 1.002 229 R CA -0.371 55.713 56.100 -0.026 0.000 0.884 229 R CB 1.085 31.365 30.300 -0.033 0.000 1.173 229 R HN 0.795 nan 8.270 nan 0.000 0.464 230 L N 3.522 124.733 121.223 -0.020 0.000 2.309 230 L HA 0.549 4.890 4.340 0.000 0.000 0.282 230 L C -0.179 176.726 176.870 0.059 0.000 1.036 230 L CA -0.660 54.189 54.840 0.015 0.000 0.806 230 L CB 1.897 43.933 42.059 -0.039 0.000 1.220 230 L HN 0.589 nan 8.230 nan 0.000 0.429 231 E N 3.545 123.842 120.200 0.162 0.000 2.340 231 E HA 0.664 5.014 4.350 0.000 0.000 0.273 231 E C -1.303 175.361 176.600 0.108 0.000 0.891 231 E CA -0.657 55.855 56.400 0.187 0.000 0.757 231 E CB 3.380 33.329 29.700 0.415 0.000 1.231 231 E HN 0.405 nan 8.360 nan 0.000 0.439 232 I N 1.326 121.782 120.570 -0.189 0.000 2.619 232 I HA 0.158 4.329 4.170 0.000 0.000 0.292 232 I C -0.164 175.363 176.117 -0.983 0.000 1.100 232 I CA -0.811 60.175 61.300 -0.524 0.000 1.043 232 I CB 2.252 40.087 38.000 -0.274 0.000 1.239 232 I HN 0.549 nan 8.210 nan 0.000 0.420 233 E N 4.083 123.226 120.200 -1.761 0.000 2.868 233 E HA -0.033 4.318 4.350 0.000 0.000 0.246 233 E C 1.134 177.400 176.600 -0.558 0.000 0.962 233 E CA 1.269 56.772 56.400 -1.496 0.000 0.955 233 E CB 0.229 29.123 29.700 -1.343 0.000 0.903 233 E HN 0.918 nan 8.360 nan 0.000 0.524 234 G N 3.967 112.608 108.800 -0.266 0.000 2.166 234 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 234 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 234 G C 0.534 175.390 174.900 -0.073 0.000 0.986 234 G CA 0.549 45.586 45.100 -0.105 0.000 0.683 234 G HN 0.568 nan 8.290 nan 0.000 0.527 235 L N -0.373 120.795 121.223 -0.092 0.000 3.069 235 L HA 0.490 4.830 4.340 0.000 0.000 0.271 235 L C 1.614 178.541 176.870 0.095 0.000 1.201 235 L CA 0.106 54.953 54.840 0.011 0.000 1.015 235 L CB -0.092 41.953 42.059 -0.023 0.000 1.371 235 L HN 0.986 nan 8.230 nan 0.000 0.574 236 G N 1.402 110.244 108.800 0.071 0.000 2.593 236 G HA2 -0.071 3.889 3.960 0.000 0.000 0.237 236 G HA3 -0.071 3.889 3.960 0.000 0.000 0.237 236 G C -0.471 174.426 174.900 -0.005 0.000 1.312 236 G CA -0.226 44.939 45.100 0.108 0.000 0.896 236 G HN 0.500 nan 8.290 nan 0.000 0.574 237 A N -1.217 121.527 122.820 -0.127 0.000 2.374 237 A HA 0.770 5.090 4.320 0.000 0.000 0.305 237 A C -0.673 176.660 177.584 -0.418 0.000 1.053 237 A CA -0.014 51.918 52.037 -0.175 0.000 0.726 237 A CB 1.813 20.756 19.000 -0.095 0.000 1.229 237 A HN 2.134 nan 8.150 nan 0.000 0.431 238 L N 1.771 122.818 121.223 -0.293 0.000 2.265 238 L HA 0.621 4.962 4.340 0.000 0.000 0.289 238 L C -0.011 176.824 176.870 -0.058 0.000 1.033 238 L CA 0.137 54.801 54.840 -0.293 0.000 0.814 238 L CB 1.047 42.989 42.059 -0.195 0.000 1.203 238 L HN 0.767 nan 8.230 nan 0.000 0.423 239 E N 3.955 124.261 120.200 0.175 0.000 2.210 239 E HA 0.515 4.866 4.350 0.000 0.000 0.266 239 E C -1.457 175.121 176.600 -0.037 0.000 0.883 239 E CA -0.651 55.779 56.400 0.052 0.000 0.761 239 E CB 1.119 30.851 29.700 0.054 0.000 1.156 239 E HN 0.786 nan 8.360 nan 0.000 0.412 240 N N 4.747 123.415 118.700 -0.053 0.000 2.425 240 N HA 0.359 5.099 4.740 0.000 0.000 0.289 240 N C -2.799 172.688 175.510 -0.040 0.000 1.074 240 N CA -1.159 51.858 53.050 -0.055 0.000 0.905 240 N CB 2.351 40.817 38.487 -0.035 0.000 1.586 240 N HN 0.305 nan 8.380 nan 0.000 0.490 241 P HA 0.441 nan 4.420 nan 0.000 0.278 241 P C -0.823 176.485 177.300 0.013 0.000 1.266 241 P CA -0.371 62.720 63.100 -0.014 0.000 0.807 241 P CB 1.585 33.273 31.700 -0.019 0.000 1.094 242 I N -0.074 120.512 120.570 0.026 0.000 2.689 242 I HA 0.476 4.646 4.170 0.000 0.000 0.299 242 I C 0.248 176.398 176.117 0.054 0.000 1.059 242 I CA -0.663 60.676 61.300 0.066 0.000 1.055 242 I CB 2.384 40.443 38.000 0.100 0.000 1.243 242 I HN 0.276 nan 8.210 nan 0.000 0.425 243 E N 3.159 123.412 120.200 0.089 0.000 2.390 243 E HA 0.334 4.684 4.350 0.000 0.000 0.277 243 E C -1.495 175.173 176.600 0.112 0.000 0.939 243 E CA -0.949 55.489 56.400 0.062 0.000 0.769 243 E CB 2.428 32.154 29.700 0.044 0.000 1.251 243 E HN 0.494 nan 8.360 nan 0.000 0.450 244 E N 1.524 121.767 120.200 0.072 0.000 2.404 244 E HA 0.049 4.400 4.350 0.000 0.000 0.261 244 E C -0.220 176.442 176.600 0.105 0.000 1.074 244 E CA 0.077 56.546 56.400 0.116 0.000 0.917 244 E CB 0.768 30.500 29.700 0.054 0.000 0.965 244 E HN 0.320 nan 8.360 nan 0.000 0.433 245 E N 0.000 120.272 120.200 0.120 0.000 2.725 245 E HA 0.000 4.350 4.350 0.000 0.000 0.291 245 E CA 0.000 56.446 56.400 0.076 0.000 0.976 245 E CB 0.000 29.738 29.700 0.063 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440