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 3hml_1_B DATA FIRST_RESID 3 DATA SEQUENCE ITDTLSPQAF EEALRAKGDF YHIHHPYHIA MHNGNATREQ IQGWVANRFY DATA SEQUENCE YQTTIPLKDA AIMANCPDAQ TRRKWVQRIL DHDGSXXXDG GIEAWLRLGE DATA SEQUENCE AVGLSRDDLL SERHVLPGVR FAVDAYLNFA RRACWQEAAC SSLTELFAPX DATA SEQUENCE XXXXXXXSWP QHYPWIKEEG YFYFRSRLSX XXXDVEHGLA LAKAYCDSAE DATA SEQUENCE KQNRMLEILQ FKLDILWSML DAMTMAYALQ RPPYHTVTDK AAWHTTRLVL DATA SEQUENCE E 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.115 176.117 -0.003 0.000 1.063 3 I CA 0.000 61.310 61.300 0.017 0.000 1.566 3 I CB 0.000 38.011 38.000 0.019 0.000 1.214 4 T N -0.838 113.713 114.554 -0.004 0.000 3.045 4 T HA 0.181 4.533 4.350 0.003 0.000 0.239 4 T C 0.450 175.138 174.700 -0.020 0.000 1.008 4 T CA 0.322 62.415 62.100 -0.012 0.000 1.143 4 T CB 0.347 69.211 68.868 -0.007 0.000 0.894 4 T HN 0.347 nan 8.240 nan 0.000 0.451 5 D N 2.454 122.845 120.400 -0.017 0.000 2.233 5 D HA 0.309 4.951 4.640 0.003 0.000 0.240 5 D C -0.475 175.806 176.300 -0.031 0.000 1.074 5 D CA -0.067 53.920 54.000 -0.022 0.000 0.838 5 D CB 1.616 42.409 40.800 -0.013 0.000 1.124 5 D HN 0.111 nan 8.370 nan 0.000 0.475 6 T N 3.205 117.728 114.554 -0.051 0.000 2.709 6 T HA -0.058 4.294 4.350 0.003 0.000 0.269 6 T C 0.744 175.414 174.700 -0.050 0.000 1.008 6 T CA -0.290 61.764 62.100 -0.077 0.000 1.194 6 T CB -0.150 68.664 68.868 -0.090 0.000 0.986 6 T HN 0.086 nan 8.240 nan 0.000 0.508 7 L N 4.223 125.420 121.223 -0.043 0.000 2.483 7 L HA 0.148 4.490 4.340 0.003 0.000 0.275 7 L C 1.230 178.107 176.870 0.012 0.000 1.220 7 L CA 0.306 55.155 54.840 0.015 0.000 0.833 7 L CB 0.140 42.256 42.059 0.095 0.000 1.102 7 L HN 0.780 nan 8.230 nan 0.000 0.490 8 S N 2.216 117.943 115.700 0.045 0.000 2.593 8 S HA 0.269 4.740 4.470 0.003 0.000 0.269 8 S C -1.755 172.908 174.600 0.105 0.000 1.334 8 S CA -1.010 57.220 58.200 0.051 0.000 1.015 8 S CB 0.199 63.427 63.200 0.047 0.000 0.912 8 S HN 0.511 nan 8.310 nan 0.000 0.541 9 P HA -0.210 nan 4.420 nan 0.000 0.219 9 P C 1.630 179.025 177.300 0.158 0.000 1.161 9 P CA 1.445 64.634 63.100 0.149 0.000 0.909 9 P CB 0.044 31.805 31.700 0.101 0.000 0.793 10 Q N -1.839 118.023 119.800 0.104 0.000 2.245 10 Q HA 0.049 4.391 4.340 0.003 0.000 0.201 10 Q C 2.120 178.169 176.000 0.080 0.000 0.955 10 Q CA 1.347 57.198 55.803 0.079 0.000 0.870 10 Q CB -0.683 28.088 28.738 0.055 0.000 0.945 10 Q HN 0.181 nan 8.270 nan 0.000 0.461 11 A N -0.177 122.703 122.820 0.100 0.000 1.968 11 A HA -0.123 4.199 4.320 0.003 0.000 0.217 11 A C 1.791 179.470 177.584 0.159 0.000 1.169 11 A CA 0.681 52.779 52.037 0.103 0.000 0.638 11 A CB -0.587 18.467 19.000 0.090 0.000 0.812 11 A HN 0.332 nan 8.150 nan 0.000 0.446 12 F N 0.989 120.956 119.950 0.029 0.000 2.186 12 F HA -0.073 4.456 4.527 0.003 0.000 0.299 12 F C 2.054 177.884 175.800 0.051 0.000 1.090 12 F CA 1.632 59.653 58.000 0.036 0.000 1.307 12 F CB -0.357 38.662 39.000 0.032 0.000 1.019 12 F HN 0.461 nan 8.300 nan 0.000 0.489 13 E N -0.108 120.067 120.200 -0.042 0.000 2.051 13 E HA -0.213 4.139 4.350 0.003 0.000 0.192 13 E C 1.977 178.526 176.600 -0.086 0.000 0.991 13 E CA 1.501 57.835 56.400 -0.110 0.000 0.799 13 E CB -0.070 29.623 29.700 -0.011 0.000 0.748 13 E HN 0.302 nan 8.360 nan 0.000 0.449 14 E N 0.079 120.264 120.200 -0.026 0.000 2.208 14 E HA -0.119 4.233 4.350 0.003 0.000 0.193 14 E C 1.848 178.434 176.600 -0.023 0.000 0.988 14 E CA 0.843 57.236 56.400 -0.013 0.000 0.828 14 E CB -0.180 29.524 29.700 0.007 0.000 0.763 14 E HN 0.366 nan 8.360 nan 0.000 0.478 15 A N 1.037 123.842 122.820 -0.025 0.000 1.933 15 A HA -0.116 4.206 4.320 0.003 0.000 0.218 15 A C 2.330 179.881 177.584 -0.055 0.000 1.175 15 A CA 0.958 52.991 52.037 -0.007 0.000 0.628 15 A CB -0.596 18.454 19.000 0.084 0.000 0.814 15 A HN 0.190 nan 8.150 nan 0.000 0.444 16 L N -1.340 119.779 121.223 -0.173 0.000 2.156 16 L HA -0.109 4.233 4.340 0.003 0.000 0.208 16 L C 2.838 179.744 176.870 0.060 0.000 1.095 16 L CA 1.088 55.849 54.840 -0.131 0.000 0.770 16 L CB -0.312 41.561 42.059 -0.310 0.000 0.914 16 L HN 0.339 nan 8.230 nan 0.000 0.439 17 R N -0.328 120.196 120.500 0.039 0.000 2.100 17 R HA 0.041 4.383 4.340 0.003 0.000 0.220 17 R C 2.337 178.582 176.300 -0.091 0.000 1.091 17 R CA 0.879 57.038 56.100 0.099 0.000 0.986 17 R CB -0.351 29.998 30.300 0.082 0.000 0.888 17 R HN 0.248 nan 8.270 nan 0.000 0.444 18 A N 1.526 124.293 122.820 -0.087 0.000 2.194 18 A HA -0.179 4.143 4.320 0.003 0.000 0.220 18 A C 1.695 179.144 177.584 -0.225 0.000 1.162 18 A CA 1.374 53.325 52.037 -0.143 0.000 0.674 18 A CB -0.206 18.749 19.000 -0.075 0.000 0.789 18 A HN 0.052 nan 8.150 nan 0.000 0.470 19 K N -0.880 119.422 120.400 -0.164 0.000 2.305 19 K HA 0.004 4.326 4.320 0.003 0.000 0.199 19 K C 1.959 178.307 176.600 -0.420 0.000 1.047 19 K CA 0.850 57.082 56.287 -0.092 0.000 0.976 19 K CB -0.576 32.005 32.500 0.135 0.000 0.765 19 K HN 0.458 nan 8.250 nan 0.000 0.474 20 G N 1.470 109.652 108.800 -1.030 0.000 2.527 20 G HA2 -0.220 3.742 3.960 0.003 0.000 0.219 20 G HA3 -0.220 3.742 3.960 0.003 0.000 0.219 20 G C 0.926 175.460 174.900 -0.610 0.000 1.117 20 G CA 0.557 44.641 45.100 -1.694 0.000 0.759 20 G HN 0.216 nan 8.290 nan 0.000 0.556 21 D N 0.175 120.238 120.400 -0.562 0.000 2.264 21 D HA -0.035 4.606 4.640 0.003 0.000 0.208 21 D C 1.224 177.155 176.300 -0.615 0.000 0.966 21 D CA 0.550 54.193 54.000 -0.595 0.000 0.864 21 D CB -0.161 40.150 40.800 -0.815 0.000 0.933 21 D HN 0.440 nan 8.370 nan 0.000 0.499 22 F N -0.824 119.100 119.950 -0.043 0.000 2.641 22 F HA 0.160 4.689 4.527 0.003 0.000 0.302 22 F C 0.496 176.477 175.800 0.301 0.000 1.098 22 F CA -0.900 57.121 58.000 0.034 0.000 1.318 22 F CB -0.786 38.160 39.000 -0.090 0.000 1.035 22 F HN -0.191 nan 8.300 nan 0.000 0.551 23 Y N 2.311 122.783 120.300 0.287 0.000 2.683 23 Y HA -0.089 4.463 4.550 0.003 0.000 0.340 23 Y C 2.331 178.537 175.900 0.511 0.000 1.245 23 Y CA -0.486 57.814 58.100 0.334 0.000 1.485 23 Y CB 0.409 38.991 38.460 0.203 0.000 1.328 23 Y HN 0.249 nan 8.280 nan 0.000 0.603 24 H N 4.156 123.108 119.070 -0.197 0.000 2.545 24 H HA -0.133 4.425 4.556 0.003 0.000 0.282 24 H C 1.743 176.821 175.328 -0.418 0.000 1.020 24 H CA 1.540 57.487 56.048 -0.168 0.000 1.243 24 H CB -1.343 28.267 29.762 -0.253 0.000 1.377 24 H HN 0.780 nan 8.280 nan 0.000 0.581 25 I N -1.020 119.163 120.570 -0.645 0.000 2.502 25 I HA -0.248 3.924 4.170 0.003 0.000 0.258 25 I C 1.435 177.220 176.117 -0.553 0.000 1.172 25 I CA 1.573 62.215 61.300 -1.097 0.000 1.430 25 I CB -0.620 36.950 38.000 -0.717 0.000 1.086 25 I HN 0.109 nan 8.210 nan 0.000 0.440 26 H N -0.307 118.787 119.070 0.040 0.000 2.548 26 H HA 0.160 4.718 4.556 0.003 0.000 0.265 26 H C 0.524 175.950 175.328 0.163 0.000 0.969 26 H CA 0.148 56.313 56.048 0.196 0.000 1.155 26 H CB -0.500 29.467 29.762 0.342 0.000 1.394 26 H HN 0.430 nan 8.280 nan 0.000 0.570 27 H N 2.432 121.356 119.070 -0.244 0.000 2.848 27 H HA 0.001 4.559 4.556 0.003 0.000 0.341 27 H C -1.603 173.642 175.328 -0.138 0.000 1.060 27 H CA -1.659 54.050 56.048 -0.565 0.000 1.444 27 H CB 1.672 30.857 29.762 -0.962 0.000 1.446 27 H HN 0.019 nan 8.280 nan 0.000 0.583 28 P HA -0.174 nan 4.420 nan 0.000 0.218 28 P C 1.135 178.530 177.300 0.158 0.000 1.148 28 P CA 1.177 64.317 63.100 0.068 0.000 0.822 28 P CB -0.130 31.569 31.700 -0.002 0.000 0.784 29 Y N -0.920 119.527 120.300 0.244 0.000 2.181 29 Y HA -0.268 4.284 4.550 0.002 0.000 0.288 29 Y C 2.741 178.595 175.900 -0.075 0.000 1.146 29 Y CA 1.704 59.834 58.100 0.049 0.000 1.164 29 Y CB -0.600 37.831 38.460 -0.047 0.000 0.982 29 Y HN 0.069 nan 8.280 nan 0.000 0.515 30 H N -0.031 119.042 119.070 0.006 0.000 2.389 30 H HA -0.125 4.433 4.556 0.003 0.000 0.299 30 H C 2.150 177.411 175.328 -0.111 0.000 1.081 30 H CA 2.115 58.077 56.048 -0.143 0.000 1.345 30 H CB -0.189 29.442 29.762 -0.217 0.000 1.393 30 H HN 0.427 nan 8.280 nan 0.000 0.520 31 I N 0.496 121.145 120.570 0.132 0.000 2.252 31 I HA -0.196 3.976 4.170 0.003 0.000 0.245 31 I C 2.793 178.880 176.117 -0.051 0.000 1.102 31 I CA 1.039 62.389 61.300 0.084 0.000 1.385 31 I CB -0.295 37.755 38.000 0.082 0.000 1.064 31 I HN 0.209 nan 8.210 nan 0.000 0.414 32 A N -0.049 122.697 122.820 -0.123 0.000 2.119 32 A HA -0.107 4.215 4.320 0.003 0.000 0.217 32 A C 2.296 179.696 177.584 -0.305 0.000 1.153 32 A CA 1.128 53.040 52.037 -0.208 0.000 0.692 32 A CB -0.417 18.449 19.000 -0.222 0.000 0.799 32 A HN 0.340 nan 8.150 nan 0.000 0.458 33 M N -2.256 117.123 119.600 -0.368 0.000 2.160 33 M HA -0.038 4.444 4.480 0.003 0.000 0.264 33 M C 2.096 178.168 176.300 -0.380 0.000 1.073 33 M CA 1.249 56.262 55.300 -0.478 0.000 1.142 33 M CB -0.271 31.938 32.600 -0.651 0.000 1.358 33 M HN 0.624 nan 8.290 nan 0.000 0.422 34 H N 0.353 119.231 119.070 -0.320 0.000 2.547 34 H HA 0.004 4.561 4.556 0.003 0.000 0.266 34 H C 0.492 175.686 175.328 -0.224 0.000 0.988 34 H CA 0.904 56.862 56.048 -0.150 0.000 1.147 34 H CB 0.233 30.006 29.762 0.017 0.000 1.365 34 H HN 0.441 nan 8.280 nan 0.000 0.589 35 N N -0.960 117.475 118.700 -0.441 0.000 2.187 35 N HA 0.088 4.830 4.740 0.003 0.000 0.212 35 N C 1.150 176.123 175.510 -0.894 0.000 1.152 35 N CA 0.558 53.255 53.050 -0.588 0.000 0.872 35 N CB 0.505 38.843 38.487 -0.248 0.000 1.025 35 N HN 0.221 nan 8.380 nan 0.000 0.514 36 G N 0.168 108.368 108.800 -1.000 0.000 2.141 36 G HA2 -0.334 3.628 3.960 0.003 0.000 0.242 36 G HA3 -0.334 3.628 3.960 0.003 0.000 0.242 36 G C 0.448 175.169 174.900 -0.299 0.000 0.982 36 G CA 0.325 44.914 45.100 -0.852 0.000 0.662 36 G HN 0.523 nan 8.290 nan 0.000 0.527 37 N N 0.238 118.808 118.700 -0.217 0.000 2.373 37 N HA 0.458 5.200 4.740 0.003 0.000 0.181 37 N C 1.340 176.788 175.510 -0.104 0.000 1.082 37 N CA 0.349 53.323 53.050 -0.128 0.000 0.885 37 N CB 0.267 38.673 38.487 -0.135 0.000 0.977 37 N HN 0.702 nan 8.380 nan 0.000 0.462 38 A N 1.146 123.885 122.820 -0.135 0.000 2.462 38 A HA 0.246 4.568 4.320 0.003 0.000 0.243 38 A C 0.905 178.409 177.584 -0.133 0.000 1.076 38 A CA -0.320 51.577 52.037 -0.233 0.000 0.773 38 A CB 0.013 18.747 19.000 -0.443 0.000 1.010 38 A HN 0.286 nan 8.150 nan 0.000 0.493 39 T N -0.154 114.315 114.554 -0.142 0.000 2.754 39 T HA 0.278 4.630 4.350 0.003 0.000 0.286 39 T C 1.220 175.833 174.700 -0.146 0.000 0.997 39 T CA 0.238 62.273 62.100 -0.108 0.000 0.982 39 T CB 0.541 69.351 68.868 -0.096 0.000 1.027 39 T HN 0.718 nan 8.240 nan 0.000 0.529 40 R N 0.177 120.541 120.500 -0.226 0.000 2.081 40 R HA -0.112 4.230 4.340 0.003 0.000 0.235 40 R C 2.399 178.563 176.300 -0.226 0.000 1.131 40 R CA 1.909 57.779 56.100 -0.384 0.000 0.960 40 R CB -0.502 29.363 30.300 -0.725 0.000 0.856 40 R HN 0.890 nan 8.270 nan 0.000 0.436 41 E N 0.037 120.120 120.200 -0.195 0.000 2.110 41 E HA -0.256 4.096 4.350 0.003 0.000 0.193 41 E C 1.950 178.383 176.600 -0.278 0.000 0.988 41 E CA 1.518 57.806 56.400 -0.188 0.000 0.804 41 E CB 0.075 29.716 29.700 -0.098 0.000 0.745 41 E HN 0.535 nan 8.360 nan 0.000 0.458 42 Q N -0.122 119.579 119.800 -0.164 0.000 2.079 42 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 42 Q C 2.247 178.233 176.000 -0.023 0.000 0.974 42 Q CA 1.038 56.797 55.803 -0.073 0.000 0.840 42 Q CB 0.066 28.719 28.738 -0.141 0.000 0.898 42 Q HN 0.319 nan 8.270 nan 0.000 0.430 43 I N 0.828 121.340 120.570 -0.097 0.000 2.163 43 I HA -0.260 3.912 4.170 0.003 0.000 0.240 43 I C 2.192 178.423 176.117 0.189 0.000 1.081 43 I CA 1.640 62.928 61.300 -0.020 0.000 1.353 43 I CB -1.140 36.776 38.000 -0.141 0.000 1.054 43 I HN 0.324 nan 8.210 nan 0.000 0.407 44 Q N 0.305 120.170 119.800 0.108 0.000 2.119 44 Q HA -0.116 4.225 4.340 0.003 0.000 0.201 44 Q C 2.304 178.333 176.000 0.048 0.000 0.972 44 Q CA 1.515 57.385 55.803 0.112 0.000 0.847 44 Q CB -0.418 28.352 28.738 0.053 0.000 0.903 44 Q HN 0.618 nan 8.270 nan 0.000 0.433 45 G N 0.101 108.788 108.800 -0.188 0.000 2.418 45 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 45 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 45 G C 0.965 175.907 174.900 0.070 0.000 1.158 45 G CA 0.603 45.448 45.100 -0.426 0.000 0.771 45 G HN 0.457 nan 8.290 nan 0.000 0.545 46 W N 1.144 122.476 121.300 0.053 0.000 2.354 46 W HA -0.120 4.541 4.660 0.003 0.000 0.315 46 W C 2.553 179.204 176.519 0.221 0.000 1.206 46 W CA 2.053 59.507 57.345 0.182 0.000 1.290 46 W CB -0.479 29.146 29.460 0.275 0.000 1.152 46 W HN 0.036 nan 8.180 nan 0.000 0.489 47 V N 1.591 121.670 119.914 0.274 0.000 2.282 47 V HA -0.366 3.756 4.120 0.003 0.000 0.249 47 V C 2.479 178.616 176.094 0.071 0.000 1.057 47 V CA 2.525 64.906 62.300 0.136 0.000 1.032 47 V CB -1.974 30.005 31.823 0.260 0.000 0.645 47 V HN 0.370 nan 8.190 nan 0.000 0.447 48 A N -0.100 122.769 122.820 0.081 0.000 1.902 48 A HA -0.210 4.112 4.320 0.003 0.000 0.217 48 A C 2.140 179.787 177.584 0.106 0.000 1.181 48 A CA 1.959 54.039 52.037 0.073 0.000 0.623 48 A CB -0.605 18.443 19.000 0.079 0.000 0.818 48 A HN 0.629 nan 8.150 nan 0.000 0.443 49 N N -0.901 117.825 118.700 0.043 0.000 2.207 49 N HA -0.120 4.621 4.740 0.003 0.000 0.182 49 N C 1.959 177.429 175.510 -0.067 0.000 1.020 49 N CA 1.262 54.311 53.050 -0.002 0.000 0.858 49 N CB -0.196 38.274 38.487 -0.028 0.000 0.991 49 N HN 0.366 nan 8.380 nan 0.000 0.427 50 R N 0.929 121.256 120.500 -0.288 0.000 2.148 50 R HA -0.022 4.319 4.340 0.003 0.000 0.227 50 R C 1.851 177.898 176.300 -0.421 0.000 1.103 50 R CA 0.705 56.528 56.100 -0.462 0.000 0.983 50 R CB -0.895 28.781 30.300 -1.040 0.000 0.874 50 R HN 0.154 nan 8.270 nan 0.000 0.451 51 F N -0.361 119.373 119.950 -0.360 0.000 2.161 51 F HA -0.228 4.301 4.527 0.003 0.000 0.300 51 F C 1.733 177.421 175.800 -0.186 0.000 1.089 51 F CA 1.614 59.452 58.000 -0.270 0.000 1.282 51 F CB -0.510 38.459 39.000 -0.052 0.000 1.010 51 F HN 0.134 nan 8.300 nan 0.000 0.485 52 Y N -0.586 119.641 120.300 -0.122 0.000 2.128 52 Y HA -0.330 4.222 4.550 0.003 0.000 0.284 52 Y C 2.425 178.205 175.900 -0.200 0.000 1.154 52 Y CA 2.268 60.279 58.100 -0.148 0.000 1.149 52 Y CB -1.189 37.241 38.460 -0.051 0.000 0.976 52 Y HN 0.249 nan 8.280 nan 0.000 0.505 53 Y N 1.013 121.163 120.300 -0.250 0.000 2.097 53 Y HA -0.347 4.205 4.550 0.003 0.000 0.282 53 Y C 2.432 178.048 175.900 -0.474 0.000 1.152 53 Y CA 2.367 60.287 58.100 -0.299 0.000 1.136 53 Y CB -0.649 37.680 38.460 -0.218 0.000 0.975 53 Y HN 0.195 nan 8.280 nan 0.000 0.498 54 Q N -0.579 118.835 119.800 -0.643 0.000 2.135 54 Q HA -0.174 4.168 4.340 0.003 0.000 0.204 54 Q C 2.226 177.736 176.000 -0.818 0.000 0.981 54 Q CA 2.297 57.595 55.803 -0.842 0.000 0.856 54 Q CB -1.478 26.614 28.738 -1.077 0.000 0.902 54 Q HN 0.708 nan 8.270 nan 0.000 0.425 55 T N -2.958 111.092 114.554 -0.840 0.000 3.085 55 T HA 0.023 4.375 4.350 0.003 0.000 0.263 55 T C 1.619 175.982 174.700 -0.562 0.000 1.127 55 T CA 1.198 62.888 62.100 -0.684 0.000 1.103 55 T CB -0.098 68.369 68.868 -0.669 0.000 0.921 55 T HN 0.115 nan 8.240 nan 0.000 0.510 56 T N 1.390 115.566 114.554 -0.630 0.000 3.044 56 T HA 0.343 4.695 4.350 0.003 0.000 0.255 56 T C 1.791 176.216 174.700 -0.459 0.000 1.073 56 T CA 0.038 61.826 62.100 -0.520 0.000 1.125 56 T CB -0.208 68.342 68.868 -0.529 0.000 0.908 56 T HN 0.318 nan 8.240 nan 0.000 0.480 57 I N 2.237 122.458 120.570 -0.582 0.000 2.208 57 I HA -0.133 4.039 4.170 0.003 0.000 0.245 57 I C -0.528 175.379 176.117 -0.350 0.000 1.097 57 I CA 1.286 62.263 61.300 -0.539 0.000 1.363 57 I CB -0.958 36.605 38.000 -0.729 0.000 1.051 57 I HN 0.177 nan 8.210 nan 0.000 0.413 58 P HA -0.149 nan 4.420 nan 0.000 0.220 58 P C 1.821 179.050 177.300 -0.118 0.000 1.148 58 P CA 1.530 64.543 63.100 -0.144 0.000 0.803 58 P CB -0.068 31.563 31.700 -0.114 0.000 0.782 59 L N -0.027 121.094 121.223 -0.170 0.000 2.072 59 L HA -0.076 4.266 4.340 0.003 0.000 0.205 59 L C 2.842 179.639 176.870 -0.120 0.000 1.079 59 L CA 1.348 56.111 54.840 -0.129 0.000 0.752 59 L CB -1.144 40.829 42.059 -0.144 0.000 0.906 59 L HN -0.024 nan 8.230 nan 0.000 0.436 60 K N 0.545 120.833 120.400 -0.186 0.000 2.097 60 K HA -0.215 4.106 4.320 0.003 0.000 0.206 60 K C 1.359 177.908 176.600 -0.085 0.000 1.049 60 K CA 1.815 57.974 56.287 -0.213 0.000 0.933 60 K CB -0.104 32.119 32.500 -0.463 0.000 0.717 60 K HN 0.292 nan 8.250 nan 0.000 0.442 61 D N 0.391 120.794 120.400 0.006 0.000 2.162 61 D HA -0.024 4.618 4.640 0.003 0.000 0.203 61 D C 1.812 178.214 176.300 0.170 0.000 0.967 61 D CA 1.169 55.311 54.000 0.235 0.000 0.840 61 D CB -0.003 40.930 40.800 0.222 0.000 0.972 61 D HN 0.339 nan 8.370 nan 0.000 0.482 62 A N 1.226 124.081 122.820 0.058 0.000 1.930 62 A HA -0.024 4.298 4.320 0.003 0.000 0.217 62 A C 2.314 179.887 177.584 -0.018 0.000 1.175 62 A CA 1.919 53.969 52.037 0.021 0.000 0.627 62 A CB -0.581 18.416 19.000 -0.006 0.000 0.815 62 A HN 0.213 nan 8.150 nan 0.000 0.443 63 A N 0.159 122.956 122.820 -0.038 0.000 1.908 63 A HA -0.131 4.191 4.320 0.003 0.000 0.218 63 A C 2.099 179.634 177.584 -0.082 0.000 1.181 63 A CA 1.588 53.589 52.037 -0.059 0.000 0.627 63 A CB -0.632 18.328 19.000 -0.066 0.000 0.818 63 A HN 0.519 nan 8.150 nan 0.000 0.445 64 I N -0.878 119.633 120.570 -0.098 0.000 2.226 64 I HA -0.313 3.859 4.170 0.003 0.000 0.245 64 I C 2.671 178.660 176.117 -0.213 0.000 1.100 64 I CA 1.677 62.867 61.300 -0.183 0.000 1.374 64 I CB -0.368 37.429 38.000 -0.338 0.000 1.057 64 I HN 0.363 nan 8.210 nan 0.000 0.413 65 M N 0.262 119.768 119.600 -0.156 0.000 2.229 65 M HA -0.125 4.357 4.480 0.003 0.000 0.264 65 M C 2.458 178.679 176.300 -0.132 0.000 1.063 65 M CA 1.638 56.850 55.300 -0.146 0.000 1.114 65 M CB -0.461 32.115 32.600 -0.039 0.000 1.387 65 M HN 0.261 nan 8.290 nan 0.000 0.420 66 A N 0.458 123.223 122.820 -0.092 0.000 2.125 66 A HA -0.118 4.204 4.320 0.003 0.000 0.219 66 A C 1.558 179.093 177.584 -0.082 0.000 1.156 66 A CA 1.506 53.497 52.037 -0.076 0.000 0.671 66 A CB -0.499 18.467 19.000 -0.056 0.000 0.794 66 A HN 0.469 nan 8.150 nan 0.000 0.459 67 N N -1.818 116.826 118.700 -0.094 0.000 2.203 67 N HA 0.106 4.847 4.740 0.003 0.000 0.207 67 N C -0.674 174.801 175.510 -0.057 0.000 1.130 67 N CA 0.084 53.104 53.050 -0.050 0.000 0.861 67 N CB 0.318 38.789 38.487 -0.025 0.000 1.005 67 N HN 0.331 nan 8.380 nan 0.000 0.507 68 C N 2.034 121.186 119.300 -0.247 0.000 2.301 68 C HA 0.456 4.918 4.460 0.003 0.000 0.313 68 C C -1.619 173.107 174.990 -0.439 0.000 1.121 68 C CA -1.722 56.923 59.018 -0.621 0.000 1.507 68 C CB 0.272 27.482 27.740 -0.883 0.000 1.975 68 C HN 0.156 nan 8.230 nan 0.000 0.425 69 P HA 0.033 nan 4.420 nan 0.000 0.242 69 P C -0.281 176.905 177.300 -0.190 0.000 1.197 69 P CA 0.877 63.871 63.100 -0.175 0.000 0.765 69 P CB -0.107 31.549 31.700 -0.073 0.000 0.936 70 D N -0.361 119.847 120.400 -0.320 0.000 2.411 70 D HA 0.333 4.975 4.640 0.003 0.000 0.225 70 D C 1.328 177.497 176.300 -0.218 0.000 1.156 70 D CA -0.327 53.518 54.000 -0.259 0.000 0.874 70 D CB 0.594 41.183 40.800 -0.352 0.000 1.034 70 D HN -0.129 nan 8.370 nan 0.000 0.502 71 A N 3.920 126.663 122.820 -0.127 0.000 1.903 71 A HA -0.305 4.017 4.320 0.003 0.000 0.219 71 A C 1.964 179.505 177.584 -0.072 0.000 1.191 71 A CA 1.917 53.900 52.037 -0.089 0.000 0.638 71 A CB -0.706 18.260 19.000 -0.057 0.000 0.823 71 A HN 0.730 nan 8.150 nan 0.000 0.451 72 Q N -1.233 118.533 119.800 -0.058 0.000 2.045 72 Q HA -0.197 4.145 4.340 0.003 0.000 0.206 72 Q C 2.137 178.131 176.000 -0.010 0.000 0.991 72 Q CA 2.415 58.202 55.803 -0.027 0.000 0.851 72 Q CB -0.336 28.396 28.738 -0.010 0.000 0.911 72 Q HN 0.651 nan 8.270 nan 0.000 0.418 73 T N 0.225 114.749 114.554 -0.049 0.000 2.788 73 T HA -0.123 4.228 4.350 0.003 0.000 0.268 73 T C 1.726 176.450 174.700 0.040 0.000 1.044 73 T CA 1.351 63.448 62.100 -0.005 0.000 1.139 73 T CB -0.152 68.526 68.868 -0.317 0.000 0.867 73 T HN 0.279 nan 8.240 nan 0.000 0.454 74 R N 0.531 120.990 120.500 -0.068 0.000 2.092 74 R HA 0.098 4.440 4.340 0.003 0.000 0.231 74 R C 2.743 179.079 176.300 0.060 0.000 1.119 74 R CA 0.941 57.035 56.100 -0.010 0.000 0.970 74 R CB -0.077 30.174 30.300 -0.082 0.000 0.864 74 R HN 0.284 nan 8.270 nan 0.000 0.440 75 R N 0.098 120.616 120.500 0.030 0.000 2.127 75 R HA -0.169 4.173 4.340 0.003 0.000 0.238 75 R C 2.066 178.395 176.300 0.048 0.000 1.134 75 R CA 1.392 57.508 56.100 0.026 0.000 0.975 75 R CB -0.069 30.233 30.300 0.004 0.000 0.865 75 R HN 0.119 nan 8.270 nan 0.000 0.447 76 K N -0.447 120.014 120.400 0.101 0.000 2.202 76 K HA -0.075 4.246 4.320 0.003 0.000 0.201 76 K C 1.775 178.469 176.600 0.157 0.000 1.051 76 K CA 0.324 56.678 56.287 0.111 0.000 0.977 76 K CB 0.069 32.646 32.500 0.129 0.000 0.792 76 K HN 0.195 nan 8.250 nan 0.000 0.469 77 W N 0.849 122.193 121.300 0.073 0.000 2.436 77 W HA -0.116 4.546 4.660 0.003 0.000 0.284 77 W C 1.589 178.112 176.519 0.006 0.000 1.225 77 W CA 0.850 58.221 57.345 0.044 0.000 1.271 77 W CB 0.037 29.496 29.460 -0.001 0.000 1.114 77 W HN -0.069 nan 8.180 nan 0.000 0.559 78 V N 1.112 121.101 119.914 0.126 0.000 2.594 78 V HA -0.283 3.839 4.120 0.003 0.000 0.253 78 V C 2.316 178.392 176.094 -0.030 0.000 1.069 78 V CA 2.267 64.596 62.300 0.048 0.000 1.082 78 V CB -0.349 31.497 31.823 0.038 0.000 0.680 78 V HN 0.067 nan 8.190 nan 0.000 0.469 79 Q N 0.545 120.309 119.800 -0.059 0.000 2.181 79 Q HA -0.211 4.131 4.340 0.003 0.000 0.205 79 Q C 2.194 178.098 176.000 -0.160 0.000 0.980 79 Q CA 1.934 57.678 55.803 -0.099 0.000 0.862 79 Q CB -0.351 28.329 28.738 -0.097 0.000 0.905 79 Q HN 0.659 nan 8.270 nan 0.000 0.429 80 R N -0.673 119.687 120.500 -0.232 0.000 2.096 80 R HA -0.084 4.258 4.340 0.003 0.000 0.235 80 R C 2.258 178.483 176.300 -0.125 0.000 1.127 80 R CA 1.562 57.503 56.100 -0.265 0.000 0.968 80 R CB -0.372 29.677 30.300 -0.419 0.000 0.861 80 R HN 0.333 nan 8.270 nan 0.000 0.440 81 I N 0.693 121.230 120.570 -0.055 0.000 2.233 81 I HA -0.246 3.926 4.170 0.003 0.000 0.243 81 I C 2.194 178.301 176.117 -0.016 0.000 1.093 81 I CA 1.092 62.395 61.300 0.006 0.000 1.380 81 I CB -0.318 37.692 38.000 0.016 0.000 1.067 81 I HN 0.104 nan 8.210 nan 0.000 0.413 82 L N 0.535 121.733 121.223 -0.043 0.000 2.051 82 L HA -0.294 4.048 4.340 0.003 0.000 0.214 82 L C 2.186 179.014 176.870 -0.071 0.000 1.076 82 L CA 1.397 56.209 54.840 -0.047 0.000 0.758 82 L CB -0.839 41.190 42.059 -0.051 0.000 0.890 82 L HN 0.299 nan 8.230 nan 0.000 0.433 83 D N -0.945 119.373 120.400 -0.137 0.000 2.097 83 D HA -0.172 4.470 4.640 0.003 0.000 0.195 83 D C 2.088 178.264 176.300 -0.206 0.000 0.989 83 D CA 1.518 55.388 54.000 -0.217 0.000 0.827 83 D CB -0.163 40.413 40.800 -0.374 0.000 0.966 83 D HN 0.482 nan 8.370 nan 0.000 0.456 84 H N -0.406 118.633 119.070 -0.052 0.000 2.384 84 H HA 0.016 4.574 4.556 0.003 0.000 0.300 84 H C 1.248 176.566 175.328 -0.017 0.000 1.057 84 H CA 1.021 57.045 56.048 -0.040 0.000 1.370 84 H CB 0.337 30.046 29.762 -0.088 0.000 1.417 84 H HN -0.020 nan 8.280 nan 0.000 0.527 85 D N -0.329 120.121 120.400 0.084 0.000 2.289 85 D HA 0.114 4.756 4.640 0.003 0.000 0.207 85 D C 1.008 177.337 176.300 0.048 0.000 0.966 85 D CA 1.033 55.066 54.000 0.055 0.000 0.868 85 D CB -0.022 40.795 40.800 0.028 0.000 0.943 85 D HN 0.494 nan 8.370 nan 0.000 0.514 86 G N 0.261 109.079 108.800 0.029 0.000 2.819 86 G HA2 -0.002 3.960 3.960 0.003 0.000 0.682 86 G HA3 -0.002 3.960 3.960 0.003 0.000 0.682 86 G C -0.014 174.893 174.900 0.011 0.000 1.481 86 G CA -0.047 45.064 45.100 0.018 0.000 0.904 86 G HN 0.552 nan 8.290 nan 0.000 0.563 92 G N -1.888 106.942 108.800 0.050 0.000 2.722 92 G HA2 0.383 4.345 3.960 0.003 0.000 0.686 92 G HA3 0.383 4.345 3.960 0.003 0.000 0.686 92 G C 0.826 175.788 174.900 0.104 0.000 1.282 92 G CA 0.234 45.366 45.100 0.052 0.000 0.817 92 G HN 1.334 nan 8.290 nan 0.000 0.605 93 G N -0.090 108.774 108.800 0.107 0.000 2.432 93 G HA2 -0.015 3.947 3.960 0.003 0.000 0.219 93 G HA3 -0.015 3.947 3.960 0.003 0.000 0.219 93 G C 1.840 176.988 174.900 0.414 0.000 1.135 93 G CA 1.475 46.703 45.100 0.214 0.000 0.767 93 G HN 0.905 nan 8.290 nan 0.000 0.550 94 I N 0.509 121.280 120.570 0.335 0.000 2.756 94 I HA -0.071 4.101 4.170 0.003 0.000 0.262 94 I C 2.488 178.870 176.117 0.442 0.000 1.225 94 I CA 1.047 62.558 61.300 0.350 0.000 1.472 94 I CB 0.096 38.168 38.000 0.120 0.000 1.094 94 I HN 0.153 nan 8.210 nan 0.000 0.454 95 E N 1.252 121.656 120.200 0.340 0.000 2.158 95 E HA -0.085 4.266 4.350 0.003 0.000 0.191 95 E C 2.165 179.000 176.600 0.392 0.000 0.982 95 E CA 1.258 57.848 56.400 0.315 0.000 0.823 95 E CB -0.106 29.744 29.700 0.250 0.000 0.766 95 E HN 0.370 nan 8.360 nan 0.000 0.468 96 A N -0.058 123.002 122.820 0.400 0.000 1.902 96 A HA -0.143 4.178 4.320 0.003 0.000 0.217 96 A C 2.010 179.823 177.584 0.381 0.000 1.181 96 A CA 1.438 53.678 52.037 0.339 0.000 0.623 96 A CB -1.208 17.779 19.000 -0.021 0.000 0.818 96 A HN 0.483 nan 8.150 nan 0.000 0.443 97 W N -0.058 121.522 121.300 0.467 0.000 2.363 97 W HA -0.042 4.620 4.660 0.003 0.000 0.296 97 W C 2.067 178.748 176.519 0.269 0.000 1.212 97 W CA 1.052 58.669 57.345 0.453 0.000 1.260 97 W CB -0.433 29.338 29.460 0.519 0.000 1.131 97 W HN 0.217 nan 8.180 nan 0.000 0.530 98 L N -0.131 121.342 121.223 0.417 0.000 2.056 98 L HA -0.190 4.151 4.340 0.003 0.000 0.207 98 L C 2.691 179.610 176.870 0.081 0.000 1.078 98 L CA 1.122 56.046 54.840 0.141 0.000 0.749 98 L CB -0.655 41.486 42.059 0.138 0.000 0.901 98 L HN -0.088 nan 8.230 nan 0.000 0.433 99 R N -0.322 120.250 120.500 0.121 0.000 2.115 99 R HA -0.111 4.230 4.340 0.003 0.000 0.230 99 R C 2.139 178.495 176.300 0.093 0.000 1.111 99 R CA 0.978 57.124 56.100 0.077 0.000 0.976 99 R CB -0.756 29.584 30.300 0.066 0.000 0.870 99 R HN 0.245 nan 8.270 nan 0.000 0.445 100 L N 0.670 121.939 121.223 0.076 0.000 2.083 100 L HA -0.022 4.320 4.340 0.003 0.000 0.209 100 L C 2.173 179.048 176.870 0.009 0.000 1.083 100 L CA 2.014 56.818 54.840 -0.059 0.000 0.752 100 L CB -1.043 40.703 42.059 -0.520 0.000 0.899 100 L HN 0.203 nan 8.230 nan 0.000 0.433 101 G N -1.194 107.626 108.800 0.033 0.000 2.446 101 G HA2 -0.293 3.669 3.960 0.003 0.000 0.217 101 G HA3 -0.293 3.669 3.960 0.003 0.000 0.217 101 G C 1.489 176.414 174.900 0.042 0.000 1.168 101 G CA 0.924 46.039 45.100 0.026 0.000 0.771 101 G HN 0.511 nan 8.290 nan 0.000 0.551 102 E N 0.323 120.545 120.200 0.037 0.000 2.106 102 E HA 0.068 4.420 4.350 0.003 0.000 0.192 102 E C 2.890 179.543 176.600 0.088 0.000 0.984 102 E CA 0.599 57.029 56.400 0.051 0.000 0.806 102 E CB -0.155 29.564 29.700 0.031 0.000 0.750 102 E HN 0.403 nan 8.360 nan 0.000 0.458 103 A N 0.951 123.829 122.820 0.098 0.000 1.978 103 A HA -0.148 4.174 4.320 0.003 0.000 0.220 103 A C 2.293 179.955 177.584 0.130 0.000 1.170 103 A CA 1.623 53.731 52.037 0.118 0.000 0.636 103 A CB -0.476 18.611 19.000 0.146 0.000 0.810 103 A HN 0.255 nan 8.150 nan 0.000 0.448 104 V N -4.474 115.539 119.914 0.165 0.000 3.542 104 V HA 0.578 4.700 4.120 0.003 0.000 0.296 104 V C 1.127 177.451 176.094 0.383 0.000 1.364 104 V CA 0.664 63.152 62.300 0.314 0.000 1.118 104 V CB -0.672 31.322 31.823 0.284 0.000 0.972 104 V HN 1.501 nan 8.190 nan 0.000 0.430 105 G N 0.516 109.453 108.800 0.227 0.000 2.141 105 G HA2 -0.192 3.770 3.960 0.003 0.000 0.231 105 G HA3 -0.192 3.770 3.960 0.003 0.000 0.231 105 G C -0.181 174.779 174.900 0.101 0.000 0.984 105 G CA 0.257 45.453 45.100 0.159 0.000 0.660 105 G HN 0.574 nan 8.290 nan 0.000 0.525 106 L N 0.935 122.212 121.223 0.090 0.000 2.387 106 L HA 0.753 5.095 4.340 0.003 0.000 0.266 106 L C 1.198 178.075 176.870 0.011 0.000 1.059 106 L CA -0.280 54.589 54.840 0.049 0.000 0.801 106 L CB 1.560 43.633 42.059 0.023 0.000 1.223 106 L HN 0.397 nan 8.230 nan 0.000 0.456 107 S N -0.146 115.542 115.700 -0.020 0.000 2.747 107 S HA 0.438 4.910 4.470 0.003 0.000 0.300 107 S C 0.782 175.330 174.600 -0.086 0.000 1.121 107 S CA -0.836 57.344 58.200 -0.033 0.000 0.995 107 S CB 1.711 64.903 63.200 -0.014 0.000 1.113 107 S HN 0.571 nan 8.310 nan 0.000 0.547 108 R N 0.246 120.703 120.500 -0.071 0.000 2.081 108 R HA -0.092 4.250 4.340 0.003 0.000 0.235 108 R C 1.640 177.876 176.300 -0.107 0.000 1.131 108 R CA 1.985 58.027 56.100 -0.097 0.000 0.960 108 R CB -0.645 29.628 30.300 -0.046 0.000 0.856 108 R HN 0.856 nan 8.270 nan 0.000 0.436 109 D N 0.300 120.662 120.400 -0.063 0.000 2.269 109 D HA -0.126 4.516 4.640 0.003 0.000 0.208 109 D C 1.116 177.369 176.300 -0.078 0.000 0.963 109 D CA 0.934 54.906 54.000 -0.047 0.000 0.864 109 D CB 0.081 40.874 40.800 -0.012 0.000 0.936 109 D HN 0.096 nan 8.370 nan 0.000 0.505 110 D N -0.305 120.021 120.400 -0.123 0.000 2.097 110 D HA -0.120 4.522 4.640 0.003 0.000 0.197 110 D C 2.011 178.088 176.300 -0.372 0.000 0.984 110 D CA 0.632 54.482 54.000 -0.249 0.000 0.826 110 D CB -0.179 40.458 40.800 -0.271 0.000 0.973 110 D HN 0.242 nan 8.370 nan 0.000 0.460 111 L N 0.452 121.452 121.223 -0.372 0.000 2.005 111 L HA -0.059 4.283 4.340 0.003 0.000 0.207 111 L C 2.534 179.222 176.870 -0.303 0.000 1.072 111 L CA 0.989 55.510 54.840 -0.531 0.000 0.744 111 L CB -0.659 40.804 42.059 -0.994 0.000 0.895 111 L HN 0.026 nan 8.230 nan 0.000 0.433 112 L N -0.827 120.284 121.223 -0.187 0.000 2.127 112 L HA -0.220 4.122 4.340 0.003 0.000 0.211 112 L C 2.640 179.570 176.870 0.100 0.000 1.089 112 L CA 1.459 56.340 54.840 0.067 0.000 0.757 112 L CB -0.654 41.433 42.059 0.047 0.000 0.899 112 L HN 0.480 nan 8.230 nan 0.000 0.434 113 S N -0.944 114.778 115.700 0.035 0.000 2.406 113 S HA -0.165 4.307 4.470 0.003 0.000 0.228 113 S C 0.964 175.623 174.600 0.097 0.000 1.020 113 S CA 0.743 58.979 58.200 0.059 0.000 0.965 113 S CB -0.022 63.199 63.200 0.035 0.000 0.798 113 S HN 0.524 nan 8.310 nan 0.000 0.488 114 E N -0.163 120.099 120.200 0.104 0.000 3.286 114 E HA -0.230 4.121 4.350 0.003 0.000 0.292 114 E C 0.844 177.532 176.600 0.147 0.000 0.928 114 E CA 0.845 57.338 56.400 0.154 0.000 0.982 114 E CB -1.841 27.997 29.700 0.230 0.000 1.500 114 E HN 0.666 nan 8.360 nan 0.000 0.441 115 R N -0.297 120.307 120.500 0.173 0.000 2.115 115 R HA -0.038 4.304 4.340 0.003 0.000 0.230 115 R C 1.846 178.452 176.300 0.510 0.000 1.111 115 R CA 1.383 57.650 56.100 0.278 0.000 0.976 115 R CB -0.158 30.291 30.300 0.248 0.000 0.870 115 R HN 0.513 nan 8.270 nan 0.000 0.445 116 H N -0.625 118.587 119.070 0.237 0.000 2.548 116 H HA 0.095 4.653 4.556 0.003 0.000 0.268 116 H C 0.218 175.687 175.328 0.235 0.000 0.975 116 H CA -0.568 55.673 56.048 0.322 0.000 1.195 116 H CB 0.395 30.282 29.762 0.208 0.000 1.397 116 H HN -0.091 nan 8.280 nan 0.000 0.572 117 V N 3.456 123.492 119.914 0.205 0.000 2.458 117 V HA -0.079 4.043 4.120 0.003 0.000 0.287 117 V C 0.563 176.383 176.094 -0.457 0.000 1.009 117 V CA 0.202 62.430 62.300 -0.119 0.000 1.091 117 V CB 0.083 31.746 31.823 -0.267 0.000 0.960 117 V HN 0.237 nan 8.190 nan 0.000 0.476 118 L N 8.416 129.261 121.223 -0.631 0.000 2.461 118 L HA 0.165 4.507 4.340 0.003 0.000 0.272 118 L C -0.906 175.442 176.870 -0.870 0.000 1.197 118 L CA -1.279 52.955 54.840 -1.011 0.000 0.836 118 L CB 0.408 42.007 42.059 -0.766 0.000 1.105 118 L HN 0.436 nan 8.230 nan 0.000 0.477 119 P HA -0.148 nan 4.420 nan 0.000 0.216 119 P C 1.376 178.035 177.300 -1.068 0.000 1.150 119 P CA 1.405 63.947 63.100 -0.930 0.000 0.837 119 P CB 0.105 31.445 31.700 -0.601 0.000 0.786 120 G N -0.256 108.180 108.800 -0.607 0.000 2.408 120 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 120 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 120 G C 1.660 176.423 174.900 -0.228 0.000 1.150 120 G CA 0.572 45.493 45.100 -0.299 0.000 0.776 120 G HN 0.165 nan 8.290 nan 0.000 0.542 121 V N 0.898 120.627 119.914 -0.310 0.000 2.295 121 V HA -0.177 3.945 4.120 0.003 0.000 0.246 121 V C 2.783 178.787 176.094 -0.150 0.000 1.049 121 V CA 2.196 64.372 62.300 -0.208 0.000 1.024 121 V CB -0.487 31.198 31.823 -0.229 0.000 0.648 121 V HN 0.463 nan 8.190 nan 0.000 0.447 122 R N -0.488 119.787 120.500 -0.376 0.000 2.081 122 R HA -0.175 4.167 4.340 0.003 0.000 0.235 122 R C 2.260 178.629 176.300 0.115 0.000 1.131 122 R CA 1.929 57.834 56.100 -0.324 0.000 0.960 122 R CB -0.337 29.581 30.300 -0.638 0.000 0.856 122 R HN 0.390 nan 8.270 nan 0.000 0.436 123 F N 0.841 120.815 119.950 0.039 0.000 2.134 123 F HA 0.003 4.532 4.527 0.003 0.000 0.299 123 F C 2.567 178.428 175.800 0.103 0.000 1.097 123 F CA 0.771 58.823 58.000 0.087 0.000 1.264 123 F CB -1.202 37.833 39.000 0.058 0.000 1.001 123 F HN 0.185 nan 8.300 nan 0.000 0.479 124 A N -0.005 122.966 122.820 0.251 0.000 1.873 124 A HA -0.080 4.242 4.320 0.003 0.000 0.215 124 A C 2.444 180.136 177.584 0.180 0.000 1.186 124 A CA 1.821 53.946 52.037 0.147 0.000 0.616 124 A CB -1.177 17.857 19.000 0.056 0.000 0.823 124 A HN 0.150 nan 8.150 nan 0.000 0.442 125 V N 0.793 120.857 119.914 0.251 0.000 2.358 125 V HA -0.219 3.903 4.120 0.003 0.000 0.246 125 V C 2.028 178.316 176.094 0.324 0.000 1.047 125 V CA 2.256 64.762 62.300 0.343 0.000 1.035 125 V CB -0.840 31.246 31.823 0.439 0.000 0.658 125 V HN 0.482 nan 8.190 nan 0.000 0.452 126 D N 0.436 121.045 120.400 0.348 0.000 2.219 126 D HA -0.074 4.568 4.640 0.003 0.000 0.205 126 D C 2.220 178.698 176.300 0.295 0.000 0.970 126 D CA 1.389 55.571 54.000 0.303 0.000 0.851 126 D CB -0.326 40.675 40.800 0.334 0.000 0.943 126 D HN 0.426 nan 8.370 nan 0.000 0.488 127 A N 0.525 123.535 122.820 0.317 0.000 1.892 127 A HA -0.268 4.053 4.320 0.003 0.000 0.218 127 A C 2.177 180.099 177.584 0.563 0.000 1.188 127 A CA 1.261 53.527 52.037 0.383 0.000 0.631 127 A CB -1.036 18.159 19.000 0.324 0.000 0.822 127 A HN 0.252 nan 8.150 nan 0.000 0.447 128 Y N 0.065 120.527 120.300 0.269 0.000 2.097 128 Y HA -0.187 4.365 4.550 0.003 0.000 0.282 128 Y C 2.160 178.256 175.900 0.327 0.000 1.152 128 Y CA 1.530 59.813 58.100 0.305 0.000 1.136 128 Y CB -0.971 37.579 38.460 0.149 0.000 0.975 128 Y HN 0.263 nan 8.280 nan 0.000 0.498 129 L N 1.326 122.684 121.223 0.224 0.000 1.990 129 L HA -0.283 4.058 4.340 0.003 0.000 0.213 129 L C 1.934 178.876 176.870 0.119 0.000 1.072 129 L CA 2.306 57.179 54.840 0.055 0.000 0.755 129 L CB -1.268 40.806 42.059 0.024 0.000 0.889 129 L HN 0.199 nan 8.230 nan 0.000 0.432 130 N N -0.726 118.093 118.700 0.198 0.000 2.120 130 N HA -0.244 4.498 4.740 0.003 0.000 0.188 130 N C 1.847 177.467 175.510 0.184 0.000 1.024 130 N CA 1.796 54.949 53.050 0.171 0.000 0.852 130 N CB -0.758 37.842 38.487 0.189 0.000 1.003 130 N HN 0.494 nan 8.380 nan 0.000 0.424 131 F N 1.899 121.957 119.950 0.180 0.000 2.069 131 F HA -0.133 4.396 4.527 0.003 0.000 0.298 131 F C 2.254 178.103 175.800 0.082 0.000 1.113 131 F CA 1.546 59.620 58.000 0.122 0.000 1.214 131 F CB -0.529 38.602 39.000 0.218 0.000 0.978 131 F HN 0.051 nan 8.300 nan 0.000 0.474 132 A N 0.660 123.522 122.820 0.070 0.000 1.948 132 A HA -0.246 4.076 4.320 0.003 0.000 0.220 132 A C 2.352 179.839 177.584 -0.162 0.000 1.177 132 A CA 1.986 53.966 52.037 -0.096 0.000 0.636 132 A CB -0.825 18.141 19.000 -0.058 0.000 0.815 132 A HN 0.508 nan 8.150 nan 0.000 0.449 133 R N -1.355 119.087 120.500 -0.097 0.000 2.092 133 R HA -0.021 4.321 4.340 0.003 0.000 0.231 133 R C 2.304 178.535 176.300 -0.115 0.000 1.119 133 R CA 1.447 57.498 56.100 -0.082 0.000 0.970 133 R CB -0.145 30.136 30.300 -0.033 0.000 0.864 133 R HN 0.460 nan 8.270 nan 0.000 0.440 134 R N -0.569 119.833 120.500 -0.164 0.000 2.195 134 R HA 0.238 4.580 4.340 0.003 0.000 0.197 134 R C 0.552 176.703 176.300 -0.248 0.000 0.990 134 R CA 0.196 56.200 56.100 -0.160 0.000 1.048 134 R CB 0.495 30.733 30.300 -0.104 0.000 0.997 134 R HN 0.034 nan 8.270 nan 0.000 0.502 135 A N 1.340 123.884 122.820 -0.461 0.000 2.346 135 A HA 0.221 4.543 4.320 0.003 0.000 0.252 135 A C 0.676 178.052 177.584 -0.347 0.000 1.089 135 A CA -0.489 51.217 52.037 -0.552 0.000 0.797 135 A CB 0.135 18.384 19.000 -1.251 0.000 1.047 135 A HN 0.542 nan 8.150 nan 0.000 0.494 136 C N 1.893 121.021 119.300 -0.286 0.000 2.689 136 C HA 0.267 4.728 4.460 0.003 0.000 0.409 136 C C 1.639 176.434 174.990 -0.325 0.000 1.293 136 C CA -0.245 58.620 59.018 -0.255 0.000 2.136 136 C CB -0.559 27.018 27.740 -0.272 0.000 2.719 136 C HN 1.027 nan 8.230 nan 0.000 0.644 137 W N 1.809 122.930 121.300 -0.299 0.000 2.342 137 W HA -0.132 4.530 4.660 0.003 0.000 0.297 137 W C 1.551 177.824 176.519 -0.410 0.000 1.213 137 W CA 1.477 58.608 57.345 -0.357 0.000 1.251 137 W CB -1.229 28.027 29.460 -0.341 0.000 1.136 137 W HN 0.792 nan 8.180 nan 0.000 0.526 138 Q N 1.139 120.093 119.800 -1.410 0.000 2.061 138 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 138 Q C 2.213 177.812 176.000 -0.669 0.000 0.984 138 Q CA 2.796 57.778 55.803 -1.369 0.000 0.846 138 Q CB -0.539 26.979 28.738 -2.033 0.000 0.902 138 Q HN 0.466 nan 8.270 nan 0.000 0.421 139 E N -0.143 119.755 120.200 -0.503 0.000 2.107 139 E HA -0.122 4.230 4.350 0.003 0.000 0.191 139 E C 1.943 178.621 176.600 0.130 0.000 0.982 139 E CA 0.807 57.152 56.400 -0.091 0.000 0.809 139 E CB -0.136 29.567 29.700 0.004 0.000 0.756 139 E HN 0.386 nan 8.360 nan 0.000 0.459 140 A N 1.669 124.479 122.820 -0.018 0.000 1.873 140 A HA -0.059 4.263 4.320 0.003 0.000 0.215 140 A C 2.430 180.112 177.584 0.164 0.000 1.186 140 A CA 1.519 53.647 52.037 0.152 0.000 0.616 140 A CB -0.676 18.268 19.000 -0.094 0.000 0.823 140 A HN 0.276 nan 8.150 nan 0.000 0.442 141 A N -0.648 122.111 122.820 -0.102 0.000 1.892 141 A HA -0.251 4.071 4.320 0.003 0.000 0.218 141 A C 2.263 179.949 177.584 0.170 0.000 1.188 141 A CA 1.906 53.806 52.037 -0.228 0.000 0.631 141 A CB -1.446 17.194 19.000 -0.601 0.000 0.822 141 A HN 0.649 nan 8.150 nan 0.000 0.447 142 C N 0.358 119.724 119.300 0.109 0.000 2.419 142 C HA -0.038 4.424 4.460 0.003 0.000 0.283 142 C C 3.204 178.331 174.990 0.228 0.000 1.373 142 C CA 1.076 60.198 59.018 0.174 0.000 1.781 142 C CB -1.516 26.312 27.740 0.146 0.000 1.886 142 C HN 0.802 nan 8.230 nan 0.000 0.520 143 S N 1.768 117.655 115.700 0.311 0.000 2.447 143 S HA -0.135 4.337 4.470 0.003 0.000 0.233 143 S C 1.742 176.527 174.600 0.308 0.000 1.006 143 S CA 1.461 59.854 58.200 0.322 0.000 0.957 143 S CB -0.702 62.782 63.200 0.473 0.000 0.773 143 S HN 0.773 nan 8.310 nan 0.000 0.507 144 S N 1.653 117.583 115.700 0.383 0.000 2.474 144 S HA 0.048 4.520 4.470 0.003 0.000 0.235 144 S C 1.629 176.318 174.600 0.147 0.000 0.997 144 S CA 0.580 58.979 58.200 0.331 0.000 0.949 144 S CB -0.746 62.676 63.200 0.371 0.000 0.766 144 S HN 0.372 nan 8.310 nan 0.000 0.517 145 L N 3.316 124.598 121.223 0.099 0.000 2.351 145 L HA -0.082 4.260 4.340 0.003 0.000 0.220 145 L C 2.436 179.136 176.870 -0.282 0.000 1.127 145 L CA 2.012 56.823 54.840 -0.048 0.000 0.786 145 L CB -1.475 40.581 42.059 -0.004 0.000 0.914 145 L HN 0.679 nan 8.230 nan 0.000 0.443 146 T N -2.751 111.678 114.554 -0.209 0.000 2.946 146 T HA -0.216 4.136 4.350 0.003 0.000 0.271 146 T C 1.405 175.787 174.700 -0.530 0.000 1.104 146 T CA 1.089 62.947 62.100 -0.403 0.000 1.114 146 T CB -0.647 68.276 68.868 0.091 0.000 0.867 146 T HN 0.731 nan 8.240 nan 0.000 0.513 147 E N 1.320 121.366 120.200 -0.257 0.000 2.511 147 E HA 0.022 4.374 4.350 0.003 0.000 0.196 147 E C 1.870 178.313 176.600 -0.262 0.000 1.066 147 E CA 0.110 56.425 56.400 -0.142 0.000 0.871 147 E CB -0.641 29.069 29.700 0.016 0.000 0.863 147 E HN 0.479 nan 8.360 nan 0.000 0.520 148 L N 0.091 121.015 121.223 -0.498 0.000 2.079 148 L HA -0.156 4.185 4.340 0.003 0.000 0.210 148 L C 1.666 178.328 176.870 -0.347 0.000 1.081 148 L CA 1.234 55.809 54.840 -0.442 0.000 0.752 148 L CB -0.397 41.330 42.059 -0.553 0.000 0.896 148 L HN 0.157 nan 8.230 nan 0.000 0.433 149 F N -0.791 118.943 119.950 -0.360 0.000 2.797 149 F HA 0.189 4.718 4.527 0.003 0.000 0.302 149 F C 2.189 177.767 175.800 -0.370 0.000 1.130 149 F CA 0.152 57.845 58.000 -0.512 0.000 1.387 149 F CB -1.229 37.174 39.000 -0.995 0.000 1.107 149 F HN -0.060 nan 8.300 nan 0.000 0.577 150 A N 0.172 122.954 122.820 -0.063 0.000 2.016 150 A HA 0.105 4.427 4.320 0.003 0.000 0.217 150 A C -0.391 177.329 177.584 0.226 0.000 1.162 150 A CA 0.207 52.401 52.037 0.261 0.000 0.662 150 A CB -1.742 17.433 19.000 0.291 0.000 0.812 150 A HN 0.235 nan 8.150 nan 0.000 0.450 161 W N 3.887 125.158 121.300 -0.049 0.000 2.519 161 W HA 0.292 4.954 4.660 0.004 0.000 0.266 161 W C -1.020 175.292 176.519 -0.346 0.000 1.253 161 W CA 0.801 58.049 57.345 -0.161 0.000 1.274 161 W CB -1.745 27.558 29.460 -0.261 0.000 1.114 161 W HN 0.391 nan 8.180 nan 0.000 0.596 162 P HA -0.296 nan 4.420 nan 0.000 0.212 162 P C 1.644 178.835 177.300 -0.183 0.000 1.178 162 P CA 2.129 65.131 63.100 -0.163 0.000 0.915 162 P CB -0.275 31.389 31.700 -0.060 0.000 0.788 163 Q N -0.165 119.500 119.800 -0.225 0.000 2.061 163 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 163 Q C 2.224 178.032 176.000 -0.320 0.000 0.984 163 Q CA 1.794 57.433 55.803 -0.273 0.000 0.846 163 Q CB -0.657 27.873 28.738 -0.347 0.000 0.902 163 Q HN 0.439 nan 8.270 nan 0.000 0.421 164 H N -1.707 117.109 119.070 -0.423 0.000 2.321 164 H HA -0.117 4.441 4.556 0.003 0.000 0.300 164 H C 0.043 174.809 175.328 -0.937 0.000 1.087 164 H CA 1.260 56.825 56.048 -0.804 0.000 1.319 164 H CB 0.202 29.241 29.762 -1.206 0.000 1.379 164 H HN 0.232 nan 8.280 nan 0.000 0.501 165 Y N -0.248 119.946 120.300 -0.178 0.000 2.705 165 Y HA 0.227 4.778 4.550 0.003 0.000 0.355 165 Y C -1.991 173.627 175.900 -0.470 0.000 1.039 165 Y CA -2.963 54.898 58.100 -0.397 0.000 1.233 165 Y CB 0.930 38.922 38.460 -0.780 0.000 1.103 165 Y HN 0.104 nan 8.280 nan 0.000 0.624 166 P HA -0.132 nan 4.420 nan 0.000 0.230 166 P C 1.240 178.543 177.300 0.004 0.000 1.158 166 P CA 1.178 64.243 63.100 -0.059 0.000 0.769 166 P CB 0.048 31.752 31.700 0.007 0.000 0.807 167 W N 0.165 121.497 121.300 0.053 0.000 2.467 167 W HA 0.099 4.761 4.660 0.003 0.000 0.275 167 W C 0.549 177.095 176.519 0.045 0.000 1.239 167 W CA -0.375 56.994 57.345 0.040 0.000 1.266 167 W CB -1.544 27.933 29.460 0.028 0.000 1.112 167 W HN -0.237 nan 8.180 nan 0.000 0.576 168 I N 3.450 123.677 120.570 -0.572 0.000 2.668 168 I HA -0.073 4.099 4.170 0.003 0.000 0.285 168 I C 0.846 176.904 176.117 -0.099 0.000 1.168 168 I CA 0.620 61.661 61.300 -0.431 0.000 1.424 168 I CB 0.266 37.893 38.000 -0.623 0.000 1.377 168 I HN -0.220 nan 8.210 nan 0.000 0.560 169 K N 6.717 127.136 120.400 0.031 0.000 2.401 169 K HA -0.009 4.313 4.320 0.003 0.000 0.278 169 K C 1.257 177.929 176.600 0.119 0.000 1.018 169 K CA -0.286 56.049 56.287 0.079 0.000 0.981 169 K CB 0.787 33.348 32.500 0.102 0.000 0.933 169 K HN 0.570 nan 8.250 nan 0.000 0.477 170 E N 4.035 124.304 120.200 0.114 0.000 2.072 170 E HA -0.214 4.138 4.350 0.003 0.000 0.190 170 E C 0.797 177.536 176.600 0.232 0.000 0.982 170 E CA 1.341 57.849 56.400 0.179 0.000 0.803 170 E CB -0.100 29.655 29.700 0.092 0.000 0.755 170 E HN 0.599 nan 8.360 nan 0.000 0.453 171 E N 1.033 121.322 120.200 0.150 0.000 2.023 171 E HA -0.145 4.206 4.350 0.003 0.000 0.196 171 E C 2.248 178.999 176.600 0.251 0.000 1.003 171 E CA 1.447 57.939 56.400 0.154 0.000 0.809 171 E CB -0.411 29.344 29.700 0.091 0.000 0.755 171 E HN 0.496 nan 8.360 nan 0.000 0.449 172 G N 0.356 109.278 108.800 0.204 0.000 2.422 172 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 172 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 172 G C 1.420 176.485 174.900 0.275 0.000 1.140 172 G CA 0.752 45.978 45.100 0.209 0.000 0.775 172 G HN 0.292 nan 8.290 nan 0.000 0.545 173 Y N 0.586 120.986 120.300 0.166 0.000 2.314 173 Y HA 0.055 4.607 4.550 0.003 0.000 0.293 173 Y C 2.097 178.126 175.900 0.214 0.000 1.129 173 Y CA 1.041 59.221 58.100 0.133 0.000 1.201 173 Y CB -0.363 38.147 38.460 0.083 0.000 0.999 173 Y HN 0.184 nan 8.280 nan 0.000 0.541 174 F N -0.569 119.314 119.950 -0.111 0.000 2.163 174 F HA -0.155 4.374 4.527 0.003 0.000 0.297 174 F C 2.153 177.876 175.800 -0.129 0.000 1.094 174 F CA 1.561 59.444 58.000 -0.195 0.000 1.290 174 F CB -1.043 37.943 39.000 -0.024 0.000 1.017 174 F HN 0.097 nan 8.300 nan 0.000 0.483 175 Y N -0.208 120.070 120.300 -0.036 0.000 2.315 175 Y HA -0.272 4.280 4.550 0.003 0.000 0.288 175 Y C 2.152 177.931 175.900 -0.202 0.000 1.154 175 Y CA 1.861 59.874 58.100 -0.145 0.000 1.229 175 Y CB -0.646 37.835 38.460 0.035 0.000 0.980 175 Y HN 0.263 nan 8.280 nan 0.000 0.540 176 F N 0.567 120.405 119.950 -0.187 0.000 2.075 176 F HA -0.171 4.358 4.527 0.003 0.000 0.297 176 F C 2.447 177.941 175.800 -0.509 0.000 1.113 176 F CA 1.730 59.515 58.000 -0.357 0.000 1.218 176 F CB -0.512 38.254 39.000 -0.391 0.000 0.984 176 F HN -0.169 nan 8.300 nan 0.000 0.472 177 R N 0.444 120.566 120.500 -0.631 0.000 2.080 177 R HA -0.149 4.193 4.340 0.003 0.000 0.236 177 R C 2.363 178.250 176.300 -0.689 0.000 1.137 177 R CA 1.801 57.485 56.100 -0.694 0.000 0.943 177 R CB -0.996 28.939 30.300 -0.608 0.000 0.846 177 R HN 0.362 nan 8.270 nan 0.000 0.431 178 S N 0.949 116.146 115.700 -0.838 0.000 2.378 178 S HA -0.220 4.251 4.470 0.003 0.000 0.221 178 S C 1.887 176.114 174.600 -0.620 0.000 1.037 178 S CA 1.312 59.038 58.200 -0.789 0.000 1.069 178 S CB -0.499 62.121 63.200 -0.965 0.000 1.006 178 S HN 0.187 nan 8.310 nan 0.000 0.423 179 R N 1.300 121.369 120.500 -0.719 0.000 2.133 179 R HA -0.042 4.300 4.340 0.003 0.000 0.245 179 R C 0.610 176.655 176.300 -0.425 0.000 1.137 179 R CA 1.045 56.794 56.100 -0.585 0.000 0.947 179 R CB -1.639 28.283 30.300 -0.630 0.000 0.865 179 R HN 0.324 nan 8.270 nan 0.000 0.437 180 L N 2.348 123.279 121.223 -0.487 0.000 3.160 180 L HA -0.027 4.315 4.340 0.003 0.000 0.258 180 L C 0.414 177.097 176.870 -0.311 0.000 1.463 180 L CA 0.602 55.208 54.840 -0.391 0.000 1.153 180 L CB -1.928 39.818 42.059 -0.522 0.000 1.417 180 L HN 0.256 nan 8.230 nan 0.000 0.448 187 V N 2.625 122.534 119.914 -0.009 0.000 3.506 187 V HA 0.095 4.216 4.120 0.003 0.000 0.263 187 V C 1.598 177.730 176.094 0.064 0.000 1.203 187 V CA 0.774 63.085 62.300 0.019 0.000 1.133 187 V CB -0.131 31.677 31.823 -0.026 0.000 0.802 187 V HN 0.196 nan 8.190 nan 0.000 0.459 188 E N -0.107 120.125 120.200 0.053 0.000 2.526 188 E HA -0.203 4.149 4.350 0.003 0.000 0.205 188 E C 1.417 178.097 176.600 0.133 0.000 1.104 188 E CA 0.983 57.419 56.400 0.060 0.000 0.899 188 E CB -0.073 29.637 29.700 0.017 0.000 0.838 188 E HN 0.816 nan 8.360 nan 0.000 0.564 189 H N -1.282 117.828 119.070 0.067 0.000 2.249 189 H HA 0.119 4.677 4.556 0.003 0.000 0.261 189 H C 2.112 177.551 175.328 0.184 0.000 0.976 189 H CA 0.501 56.632 56.048 0.137 0.000 1.322 189 H CB 0.288 30.147 29.762 0.162 0.000 1.418 189 H HN 0.139 nan 8.280 nan 0.000 0.561 190 G N 0.787 109.767 108.800 0.300 0.000 2.564 190 G HA2 -0.213 3.748 3.960 0.003 0.000 0.216 190 G HA3 -0.213 3.748 3.960 0.003 0.000 0.216 190 G C 1.349 176.348 174.900 0.165 0.000 1.124 190 G CA 1.007 46.234 45.100 0.212 0.000 0.764 190 G HN 0.316 nan 8.290 nan 0.000 0.550 191 L N 0.025 121.337 121.223 0.148 0.000 2.316 191 L HA 0.528 4.870 4.340 0.003 0.000 0.207 191 L C 2.670 179.625 176.870 0.141 0.000 1.070 191 L CA 1.388 56.291 54.840 0.105 0.000 0.820 191 L CB -0.238 41.853 42.059 0.053 0.000 0.992 191 L HN 0.067 nan 8.230 nan 0.000 0.466 192 A N -0.890 122.034 122.820 0.173 0.000 2.239 192 A HA 0.009 4.331 4.320 0.003 0.000 0.209 192 A C 1.850 179.559 177.584 0.209 0.000 1.171 192 A CA 1.423 53.563 52.037 0.173 0.000 0.768 192 A CB -0.470 18.627 19.000 0.161 0.000 0.790 192 A HN 0.446 nan 8.150 nan 0.000 0.478 193 L N -2.583 118.779 121.223 0.232 0.000 2.653 193 L HA 0.475 4.816 4.340 0.003 0.000 0.230 193 L C 2.302 179.309 176.870 0.229 0.000 1.055 193 L CA 1.376 56.356 54.840 0.233 0.000 0.880 193 L CB -0.605 41.599 42.059 0.241 0.000 1.195 193 L HN 0.170 nan 8.230 nan 0.000 0.492 194 A N 0.202 123.165 122.820 0.238 0.000 1.873 194 A HA -0.191 4.131 4.320 0.003 0.000 0.215 194 A C 2.208 180.030 177.584 0.395 0.000 1.186 194 A CA 1.921 54.157 52.037 0.332 0.000 0.616 194 A CB -0.413 18.757 19.000 0.283 0.000 0.823 194 A HN 0.419 nan 8.150 nan 0.000 0.442 195 K N -0.224 120.373 120.400 0.329 0.000 2.097 195 K HA -0.039 4.283 4.320 0.003 0.000 0.206 195 K C 2.011 178.723 176.600 0.187 0.000 1.049 195 K CA 1.202 57.673 56.287 0.308 0.000 0.933 195 K CB -0.262 32.371 32.500 0.221 0.000 0.717 195 K HN 0.442 nan 8.250 nan 0.000 0.442 196 A N -0.287 122.641 122.820 0.180 0.000 2.123 196 A HA -0.077 4.245 4.320 0.003 0.000 0.214 196 A C 1.757 179.430 177.584 0.148 0.000 1.152 196 A CA 0.639 52.763 52.037 0.145 0.000 0.728 196 A CB -0.219 18.876 19.000 0.158 0.000 0.814 196 A HN 0.447 nan 8.150 nan 0.000 0.464 197 Y N -1.227 119.089 120.300 0.027 0.000 2.558 197 Y HA 0.167 4.719 4.550 0.003 0.000 0.273 197 Y C 0.708 176.573 175.900 -0.059 0.000 1.100 197 Y CA -0.345 57.733 58.100 -0.037 0.000 1.276 197 Y CB 0.164 38.565 38.460 -0.097 0.000 1.196 197 Y HN 0.157 nan 8.280 nan 0.000 0.527 198 C N 3.702 122.882 119.300 -0.201 0.000 2.484 198 C HA 0.233 4.694 4.460 0.003 0.000 0.494 198 C C 0.494 175.242 174.990 -0.403 0.000 1.052 198 C CA -0.331 58.446 59.018 -0.402 0.000 1.307 198 C CB -1.772 25.731 27.740 -0.395 0.000 1.464 198 C HN 0.562 nan 8.230 nan 0.000 0.564 199 D N 0.044 120.246 120.400 -0.329 0.000 2.349 199 D HA 0.037 4.679 4.640 0.003 0.000 0.214 199 D C 0.691 176.859 176.300 -0.218 0.000 1.063 199 D CA 0.181 54.045 54.000 -0.226 0.000 0.847 199 D CB 0.012 40.722 40.800 -0.150 0.000 0.933 199 D HN 0.542 nan 8.370 nan 0.000 0.513 200 S N -1.535 114.005 115.700 -0.266 0.000 2.634 200 S HA 0.697 5.169 4.470 0.003 0.000 0.296 200 S C 1.165 175.626 174.600 -0.233 0.000 1.104 200 S CA -0.447 57.628 58.200 -0.208 0.000 0.920 200 S CB 1.913 65.007 63.200 -0.176 0.000 1.111 200 S HN 0.021 nan 8.310 nan 0.000 0.493 201 A N 0.615 123.337 122.820 -0.163 0.000 1.972 201 A HA -0.076 4.246 4.320 0.003 0.000 0.219 201 A C 1.983 179.495 177.584 -0.120 0.000 1.169 201 A CA 2.063 54.020 52.037 -0.135 0.000 0.635 201 A CB -1.223 17.729 19.000 -0.080 0.000 0.810 201 A HN 1.030 nan 8.150 nan 0.000 0.446 202 E N 0.439 120.569 120.200 -0.117 0.000 2.021 202 E HA -0.242 4.109 4.350 0.003 0.000 0.200 202 E C 1.885 178.416 176.600 -0.115 0.000 1.015 202 E CA 2.240 58.580 56.400 -0.099 0.000 0.824 202 E CB -0.267 29.371 29.700 -0.102 0.000 0.762 202 E HN 0.590 nan 8.360 nan 0.000 0.454 203 K N -0.284 120.003 120.400 -0.189 0.000 2.057 203 K HA -0.134 4.188 4.320 0.003 0.000 0.206 203 K C 2.531 179.029 176.600 -0.170 0.000 1.050 203 K CA 1.618 57.776 56.287 -0.214 0.000 0.935 203 K CB -0.128 32.123 32.500 -0.416 0.000 0.715 203 K HN 0.235 nan 8.250 nan 0.000 0.439 204 Q N 0.620 120.232 119.800 -0.314 0.000 1.975 204 Q HA -0.164 4.178 4.340 0.003 0.000 0.205 204 Q C 1.945 177.973 176.000 0.046 0.000 0.990 204 Q CA 1.410 56.989 55.803 -0.373 0.000 0.845 204 Q CB -0.222 28.137 28.738 -0.633 0.000 0.913 204 Q HN 0.271 nan 8.270 nan 0.000 0.420 205 N N 0.610 119.316 118.700 0.009 0.000 2.069 205 N HA -0.236 4.505 4.740 0.003 0.000 0.196 205 N C 1.661 177.216 175.510 0.076 0.000 1.024 205 N CA 1.460 54.544 53.050 0.055 0.000 0.869 205 N CB -0.325 38.170 38.487 0.014 0.000 1.035 205 N HN 0.208 nan 8.380 nan 0.000 0.434 206 R N -0.156 120.378 120.500 0.056 0.000 2.075 206 R HA -0.009 4.332 4.340 0.003 0.000 0.232 206 R C 2.108 178.483 176.300 0.126 0.000 1.126 206 R CA 1.044 57.187 56.100 0.072 0.000 0.963 206 R CB -0.173 30.161 30.300 0.056 0.000 0.858 206 R HN 0.058 nan 8.270 nan 0.000 0.435 207 M N 0.653 120.365 119.600 0.187 0.000 2.159 207 M HA -0.091 4.391 4.480 0.003 0.000 0.263 207 M C 1.733 178.171 176.300 0.230 0.000 1.063 207 M CA 1.584 57.044 55.300 0.266 0.000 1.110 207 M CB -0.188 32.679 32.600 0.444 0.000 1.374 207 M HN 0.217 nan 8.290 nan 0.000 0.411 208 L N -0.743 120.621 121.223 0.234 0.000 2.141 208 L HA -0.173 4.169 4.340 0.003 0.000 0.209 208 L C 2.329 179.273 176.870 0.123 0.000 1.094 208 L CA 1.343 56.289 54.840 0.177 0.000 0.763 208 L CB -0.607 41.564 42.059 0.186 0.000 0.908 208 L HN 0.308 nan 8.230 nan 0.000 0.437 209 E N 0.719 120.979 120.200 0.099 0.000 2.112 209 E HA -0.151 4.201 4.350 0.003 0.000 0.190 209 E C 2.111 178.744 176.600 0.054 0.000 0.979 209 E CA 1.040 57.474 56.400 0.058 0.000 0.814 209 E CB -0.093 29.628 29.700 0.036 0.000 0.762 209 E HN 0.370 nan 8.360 nan 0.000 0.460 210 I N 0.095 120.696 120.570 0.051 0.000 2.226 210 I HA -0.239 3.933 4.170 0.003 0.000 0.245 210 I C 2.111 178.295 176.117 0.112 0.000 1.100 210 I CA 0.585 61.889 61.300 0.006 0.000 1.374 210 I CB -0.169 37.864 38.000 0.054 0.000 1.057 210 I HN 0.225 nan 8.210 nan 0.000 0.413 211 L N 0.391 121.691 121.223 0.129 0.000 2.046 211 L HA -0.243 4.099 4.340 0.003 0.000 0.208 211 L C 2.481 179.427 176.870 0.127 0.000 1.077 211 L CA 1.800 56.724 54.840 0.141 0.000 0.747 211 L CB -0.708 41.449 42.059 0.163 0.000 0.896 211 L HN 0.196 nan 8.230 nan 0.000 0.432 212 Q N -1.010 118.853 119.800 0.106 0.000 2.061 212 Q HA -0.277 4.065 4.340 0.003 0.000 0.204 212 Q C 2.147 178.169 176.000 0.036 0.000 0.984 212 Q CA 2.100 57.931 55.803 0.048 0.000 0.846 212 Q CB -0.735 27.998 28.738 -0.008 0.000 0.902 212 Q HN 0.501 nan 8.270 nan 0.000 0.421 213 F N 1.114 121.002 119.950 -0.103 0.000 2.063 213 F HA -0.319 4.210 4.527 0.003 0.000 0.298 213 F C 1.951 177.666 175.800 -0.142 0.000 1.105 213 F CA 2.296 60.210 58.000 -0.143 0.000 1.215 213 F CB -0.533 38.317 39.000 -0.250 0.000 0.972 213 F HN 0.071 nan 8.300 nan 0.000 0.483 214 K N 0.787 120.993 120.400 -0.323 0.000 2.063 214 K HA -0.118 4.203 4.320 0.003 0.000 0.208 214 K C 2.096 178.548 176.600 -0.247 0.000 1.048 214 K CA 1.934 57.953 56.287 -0.447 0.000 0.928 214 K CB -0.866 31.508 32.500 -0.211 0.000 0.713 214 K HN 0.503 nan 8.250 nan 0.000 0.442 215 L N 0.514 121.707 121.223 -0.050 0.000 2.131 215 L HA -0.188 4.154 4.340 0.003 0.000 0.210 215 L C 1.700 178.591 176.870 0.035 0.000 1.092 215 L CA 1.286 56.164 54.840 0.064 0.000 0.759 215 L CB -0.448 41.718 42.059 0.179 0.000 0.903 215 L HN 0.169 nan 8.230 nan 0.000 0.435 216 D N 0.250 120.619 120.400 -0.051 0.000 2.144 216 D HA -0.139 4.503 4.640 0.003 0.000 0.200 216 D C 2.272 178.556 176.300 -0.028 0.000 0.978 216 D CA 1.183 55.169 54.000 -0.024 0.000 0.833 216 D CB -0.077 40.687 40.800 -0.059 0.000 0.961 216 D HN 0.298 nan 8.370 nan 0.000 0.470 217 I N 0.496 120.951 120.570 -0.191 0.000 2.226 217 I HA -0.244 3.928 4.170 0.003 0.000 0.245 217 I C 2.306 178.333 176.117 -0.150 0.000 1.100 217 I CA 0.799 61.975 61.300 -0.207 0.000 1.374 217 I CB -0.115 37.649 38.000 -0.393 0.000 1.057 217 I HN -0.009 nan 8.210 nan 0.000 0.413 218 L N -0.953 120.170 121.223 -0.168 0.000 2.072 218 L HA -0.209 4.133 4.340 0.003 0.000 0.205 218 L C 2.520 179.396 176.870 0.010 0.000 1.079 218 L CA 1.182 55.910 54.840 -0.186 0.000 0.752 218 L CB -0.714 41.103 42.059 -0.403 0.000 0.906 218 L HN 0.498 nan 8.230 nan 0.000 0.436 219 W N 1.037 122.312 121.300 -0.040 0.000 2.355 219 W HA -0.208 4.454 4.660 0.002 0.000 0.309 219 W C 2.635 179.167 176.519 0.023 0.000 1.206 219 W CA 1.911 59.299 57.345 0.071 0.000 1.284 219 W CB -0.136 29.391 29.460 0.110 0.000 1.145 219 W HN 0.130 nan 8.180 nan 0.000 0.502 220 S N 0.651 116.473 115.700 0.204 0.000 2.383 220 S HA -0.246 4.226 4.470 0.003 0.000 0.229 220 S C 1.850 176.418 174.600 -0.052 0.000 1.030 220 S CA 1.887 60.139 58.200 0.086 0.000 1.002 220 S CB -0.497 62.743 63.200 0.066 0.000 0.829 220 S HN 0.236 nan 8.310 nan 0.000 0.467 221 M N 0.686 120.228 119.600 -0.096 0.000 2.082 221 M HA -0.152 4.329 4.480 0.003 0.000 0.258 221 M C 1.902 178.047 176.300 -0.258 0.000 1.069 221 M CA 1.603 56.807 55.300 -0.160 0.000 1.102 221 M CB -0.632 31.874 32.600 -0.158 0.000 1.336 221 M HN 0.261 nan 8.290 nan 0.000 0.404 222 L N -0.582 120.422 121.223 -0.365 0.000 2.217 222 L HA -0.178 4.164 4.340 0.003 0.000 0.211 222 L C 1.848 178.339 176.870 -0.632 0.000 1.107 222 L CA 0.555 54.984 54.840 -0.685 0.000 0.783 222 L CB -0.703 40.692 42.059 -1.107 0.000 0.919 222 L HN 0.245 nan 8.230 nan 0.000 0.442 223 D N 0.549 120.778 120.400 -0.284 0.000 2.097 223 D HA -0.169 4.473 4.640 0.003 0.000 0.195 223 D C 2.283 178.501 176.300 -0.137 0.000 0.989 223 D CA 1.566 55.546 54.000 -0.033 0.000 0.827 223 D CB -0.043 40.817 40.800 0.101 0.000 0.966 223 D HN 0.288 nan 8.370 nan 0.000 0.456 224 A N 0.680 123.381 122.820 -0.198 0.000 1.908 224 A HA -0.193 4.129 4.320 0.003 0.000 0.218 224 A C 2.268 179.620 177.584 -0.387 0.000 1.181 224 A CA 1.655 53.532 52.037 -0.268 0.000 0.627 224 A CB -0.565 18.271 19.000 -0.275 0.000 0.818 224 A HN 0.192 nan 8.150 nan 0.000 0.445 225 M N -1.074 118.262 119.600 -0.440 0.000 2.132 225 M HA -0.107 4.374 4.480 0.003 0.000 0.263 225 M C 2.248 178.284 176.300 -0.440 0.000 1.065 225 M CA 1.829 56.806 55.300 -0.538 0.000 1.122 225 M CB -1.069 31.132 32.600 -0.665 0.000 1.365 225 M HN 0.385 nan 8.290 nan 0.000 0.411 226 T N 1.267 115.615 114.554 -0.343 0.000 2.570 226 T HA -0.196 4.156 4.350 0.003 0.000 0.266 226 T C 1.889 176.565 174.700 -0.039 0.000 1.071 226 T CA 1.590 63.705 62.100 0.025 0.000 1.172 226 T CB -0.232 68.707 68.868 0.118 0.000 0.864 226 T HN 0.287 nan 8.240 nan 0.000 0.421 227 M N 0.773 120.298 119.600 -0.126 0.000 2.144 227 M HA -0.113 4.369 4.480 0.003 0.000 0.260 227 M C 2.625 178.789 176.300 -0.226 0.000 1.067 227 M CA 1.712 56.917 55.300 -0.157 0.000 1.095 227 M CB -1.261 31.237 32.600 -0.169 0.000 1.365 227 M HN 0.379 nan 8.290 nan 0.000 0.406 228 A N -1.816 120.782 122.820 -0.370 0.000 1.911 228 A HA -0.049 4.273 4.320 0.003 0.000 0.212 228 A C 1.441 178.837 177.584 -0.314 0.000 1.189 228 A CA 0.873 52.616 52.037 -0.491 0.000 0.639 228 A CB -0.278 18.168 19.000 -0.924 0.000 0.839 228 A HN 0.461 nan 8.150 nan 0.000 0.449 229 Y N -1.984 118.332 120.300 0.028 0.000 2.526 229 Y HA 0.490 5.042 4.550 0.003 0.000 0.265 229 Y C 2.393 178.351 175.900 0.096 0.000 1.092 229 Y CA -0.258 57.893 58.100 0.084 0.000 1.277 229 Y CB -0.262 38.301 38.460 0.172 0.000 1.228 229 Y HN 0.248 nan 8.280 nan 0.000 0.507 230 A N -0.608 122.361 122.820 0.248 0.000 2.063 230 A HA 0.268 4.590 4.320 0.003 0.000 0.211 230 A C 1.508 179.131 177.584 0.066 0.000 1.177 230 A CA 0.679 52.811 52.037 0.158 0.000 0.759 230 A CB -0.314 18.808 19.000 0.204 0.000 0.857 230 A HN 0.354 nan 8.150 nan 0.000 0.468 231 L N -1.052 120.185 121.223 0.022 0.000 2.858 231 L HA 0.107 4.449 4.340 0.003 0.000 0.251 231 L C 0.010 176.834 176.870 -0.075 0.000 1.149 231 L CA -0.158 54.666 54.840 -0.027 0.000 0.955 231 L CB 0.386 42.422 42.059 -0.039 0.000 1.289 231 L HN 0.245 nan 8.230 nan 0.000 0.542 232 Q N 0.831 120.592 119.800 -0.065 0.000 2.457 232 Q HA -0.225 4.117 4.340 0.003 0.000 0.283 232 Q C 0.058 175.900 176.000 -0.262 0.000 1.234 232 Q CA 0.964 56.714 55.803 -0.088 0.000 0.877 232 Q CB -2.089 26.628 28.738 -0.034 0.000 1.250 232 Q HN 0.563 nan 8.270 nan 0.000 0.481 233 R N 0.439 120.726 120.500 -0.354 0.000 2.989 233 R HA 0.247 4.589 4.340 0.003 0.000 0.340 233 R C -2.097 174.009 176.300 -0.324 0.000 1.205 233 R CA -1.419 54.272 56.100 -0.681 0.000 1.235 233 R CB 0.973 30.942 30.300 -0.550 0.000 1.394 233 R HN 0.170 nan 8.270 nan 0.000 0.598 234 P HA 0.113 nan 4.420 nan 0.000 0.272 234 P C -2.538 174.783 177.300 0.035 0.000 1.240 234 P CA -1.394 61.654 63.100 -0.086 0.000 0.791 234 P CB 0.042 31.777 31.700 0.059 0.000 0.978 235 P HA -0.080 nan 4.420 nan 0.000 0.261 235 P C -0.494 176.724 177.300 -0.136 0.000 1.173 235 P CA 0.890 63.818 63.100 -0.286 0.000 0.760 235 P CB -0.568 30.941 31.700 -0.319 0.000 0.783 236 Y N -0.205 120.202 120.300 0.178 0.000 4.490 236 Y HA -0.300 4.252 4.550 0.003 0.000 0.233 236 Y C 1.996 177.922 175.900 0.045 0.000 1.101 236 Y CA 1.069 59.218 58.100 0.081 0.000 2.010 236 Y CB -3.258 35.252 38.460 0.083 0.000 1.622 236 Y HN 0.651 nan 8.280 nan 0.000 0.675 237 H N -0.657 118.477 119.070 0.107 0.000 2.457 237 H HA -0.106 4.451 4.556 0.002 0.000 0.297 237 H C 1.636 177.011 175.328 0.078 0.000 1.092 237 H CA 1.694 57.794 56.048 0.087 0.000 1.309 237 H CB -0.615 29.175 29.762 0.047 0.000 1.382 237 H HN 0.577 nan 8.280 nan 0.000 0.535 238 T N -1.562 112.707 114.554 -0.475 0.000 3.113 238 T HA 0.155 4.506 4.350 0.003 0.000 0.256 238 T C 1.806 176.456 174.700 -0.083 0.000 1.131 238 T CA 0.614 62.535 62.100 -0.298 0.000 1.074 238 T CB -0.152 68.522 68.868 -0.324 0.000 0.944 238 T HN 0.235 nan 8.240 nan 0.000 0.516 239 V N 0.074 119.981 119.914 -0.012 0.000 3.151 239 V HA 0.291 4.413 4.120 0.003 0.000 0.241 239 V C 0.754 176.863 176.094 0.025 0.000 1.173 239 V CA 0.463 62.775 62.300 0.021 0.000 1.154 239 V CB 0.414 32.268 31.823 0.052 0.000 0.898 239 V HN 0.524 nan 8.190 nan 0.000 0.473 240 T N -0.885 113.701 114.554 0.053 0.000 2.853 240 T HA 0.334 4.686 4.350 0.003 0.000 0.311 240 T C -0.477 174.262 174.700 0.065 0.000 1.307 240 T CA -0.491 61.634 62.100 0.040 0.000 1.019 240 T CB 2.272 71.154 68.868 0.023 0.000 1.264 240 T HN -0.033 nan 8.240 nan 0.000 0.497 241 D N 0.550 120.975 120.400 0.041 0.000 2.350 241 D HA 0.126 4.768 4.640 0.003 0.000 0.213 241 D C 0.339 176.651 176.300 0.021 0.000 1.031 241 D CA 0.586 54.613 54.000 0.046 0.000 0.861 241 D CB 0.408 41.224 40.800 0.027 0.000 0.926 241 D HN 0.329 nan 8.370 nan 0.000 0.520 242 K N 0.533 120.927 120.400 -0.012 0.000 2.098 242 K HA 0.612 4.934 4.320 0.003 0.000 0.258 242 K C -0.147 176.368 176.600 -0.141 0.000 0.973 242 K CA -0.747 55.493 56.287 -0.077 0.000 0.898 242 K CB 1.802 34.246 32.500 -0.093 0.000 1.057 242 K HN -0.151 nan 8.250 nan 0.000 0.447 243 A N 1.152 123.779 122.820 -0.322 0.000 2.522 243 A HA 0.320 4.642 4.320 0.003 0.000 0.256 243 A C 0.548 177.698 177.584 -0.725 0.000 1.086 243 A CA 0.346 51.882 52.037 -0.835 0.000 0.763 243 A CB -0.140 18.190 19.000 -1.117 0.000 1.024 243 A HN 0.849 nan 8.150 nan 0.000 0.502 244 A N 2.826 125.311 122.820 -0.558 0.000 2.600 244 A HA 0.434 4.755 4.320 0.003 0.000 0.252 244 A C 0.328 177.886 177.584 -0.043 0.000 1.200 244 A CA -0.166 51.731 52.037 -0.234 0.000 0.981 244 A CB -0.397 18.537 19.000 -0.111 0.000 1.207 244 A HN 1.154 nan 8.150 nan 0.000 0.577 245 W N 1.570 122.987 121.300 0.195 0.000 2.034 245 W HA 0.472 5.133 4.660 0.002 0.000 0.357 245 W C 0.510 177.111 176.519 0.137 0.000 1.326 245 W CA -0.123 57.352 57.345 0.216 0.000 1.318 245 W CB -0.167 29.361 29.460 0.112 0.000 1.193 245 W HN 0.396 nan 8.180 nan 0.000 0.620 246 H N -0.213 119.050 119.070 0.321 0.000 2.690 246 H HA 0.271 4.829 4.556 0.003 0.000 0.365 246 H C 0.305 175.783 175.328 0.251 0.000 1.142 246 H CA 0.486 56.656 56.048 0.204 0.000 1.417 246 H CB 0.942 30.807 29.762 0.171 0.000 1.446 246 H HN 0.641 nan 8.280 nan 0.000 0.599 247 T N -0.531 114.048 114.554 0.041 0.000 3.275 247 T HA 0.216 4.568 4.350 0.003 0.000 0.298 247 T C -0.347 174.380 174.700 0.044 0.000 0.988 247 T CA -0.493 61.619 62.100 0.020 0.000 0.936 247 T CB -0.444 68.469 68.868 0.074 0.000 1.159 247 T HN 0.578 nan 8.240 nan 0.000 0.519 248 T N 2.332 116.945 114.554 0.099 0.000 2.824 248 T HA 0.453 4.805 4.350 0.003 0.000 0.282 248 T C -0.186 174.646 174.700 0.221 0.000 0.993 248 T CA -0.840 61.360 62.100 0.166 0.000 0.967 248 T CB 1.735 70.715 68.868 0.187 0.000 0.960 248 T HN 0.166 nan 8.240 nan 0.000 0.441 249 R N 3.074 123.691 120.500 0.195 0.000 2.459 249 R HA 0.168 4.510 4.340 0.003 0.000 0.301 249 R C 1.075 177.480 176.300 0.175 0.000 1.286 249 R CA -0.192 56.034 56.100 0.211 0.000 1.046 249 R CB -0.214 30.197 30.300 0.184 0.000 1.071 249 R HN 0.619 nan 8.270 nan 0.000 0.512 250 L N 2.419 123.758 121.223 0.194 0.000 2.046 250 L HA -0.191 4.151 4.340 0.003 0.000 0.208 250 L C 2.297 179.228 176.870 0.102 0.000 1.077 250 L CA 1.244 56.169 54.840 0.142 0.000 0.747 250 L CB -0.394 41.745 42.059 0.132 0.000 0.896 250 L HN 0.471 nan 8.230 nan 0.000 0.432 251 V N -3.321 116.653 119.914 0.100 0.000 3.217 251 V HA -0.079 4.043 4.120 0.003 0.000 0.264 251 V C 1.807 177.938 176.094 0.062 0.000 1.135 251 V CA 1.094 63.438 62.300 0.073 0.000 1.142 251 V CB -0.329 31.535 31.823 0.068 0.000 0.754 251 V HN 0.366 nan 8.190 nan 0.000 0.484 252 L N -0.901 120.365 121.223 0.071 0.000 2.500 252 L HA 0.431 4.773 4.340 0.003 0.000 0.219 252 L C 1.242 178.144 176.870 0.053 0.000 1.057 252 L CA 0.320 55.193 54.840 0.055 0.000 0.854 252 L CB 0.157 42.247 42.059 0.052 0.000 1.078 252 L HN 0.346 nan 8.230 nan 0.000 0.480 253 E N 0.000 120.240 120.200 0.067 0.000 2.725 253 E HA 0.000 4.352 4.350 0.003 0.000 0.291 253 E CA 0.000 56.438 56.400 0.064 0.000 0.976 253 E CB 0.000 29.747 29.700 0.078 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440