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 3c0h_1_B DATA FIRST_RESID 5 DATA SEQUENCE DVLFEDVYEL CEVIGKGPFS VVRRCINRET GQQFAVKIVD VAKFTSSPGL DATA SEQUENCE STEDLKREAS ICHMLKHPHI VELLETYSSD GMLYMVFEFM DGADLCFEIV DATA SEQUENCE KRADAGFVYS EAVASHYMRQ ILEALRYCHD NNIIHRDVKP HCVLLASKEN DATA SEQUENCE SAPVKLGGFG VAIQLGESGL VAGGRVGTPH FMAPEVVKRE PYGKPVDVWG DATA SEQUENCE CGVILFILLS GCLPFYGTKE RLFEGIIKGK YKMNPRQWSH ISESAKDLVR DATA SEQUENCE RMLMLDPAER ITVYEALNHP WLKERDRYAY KIHLPETVEQ LRKFNARRKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.323 176.300 0.039 0.000 2.045 5 D CA 0.000 54.017 54.000 0.028 0.000 0.868 5 D CB 0.000 40.822 40.800 0.036 0.000 0.688 6 V N 2.203 122.156 119.914 0.064 0.000 2.032 6 V HA 0.086 4.211 4.120 0.008 0.000 0.233 6 V C 0.408 176.608 176.094 0.177 0.000 1.578 6 V CA 0.198 62.566 62.300 0.113 0.000 1.560 6 V CB -1.578 30.318 31.823 0.122 0.000 1.556 6 V HN 0.281 nan 8.190 nan 0.000 0.496 7 L N 0.928 122.189 121.223 0.062 0.000 2.379 7 L HA 0.372 4.717 4.340 0.008 0.000 0.269 7 L C 0.875 177.608 176.870 -0.228 0.000 1.084 7 L CA -0.111 54.721 54.840 -0.013 0.000 0.802 7 L CB 0.751 42.794 42.059 -0.026 0.000 1.175 7 L HN 0.375 nan 8.230 nan 0.000 0.448 8 F N 0.982 120.573 119.950 -0.598 0.000 2.102 8 F HA -0.136 4.394 4.527 0.005 0.000 0.298 8 F C 1.950 177.461 175.800 -0.482 0.000 1.105 8 F CA 1.631 59.053 58.000 -0.964 0.000 1.239 8 F CB 0.188 38.376 39.000 -1.353 0.000 0.991 8 F HN 0.707 nan 8.300 nan 0.000 0.474 9 E N -0.266 119.701 120.200 -0.387 0.000 2.482 9 E HA -0.136 4.219 4.350 0.008 0.000 0.196 9 E C 1.338 177.777 176.600 -0.269 0.000 1.047 9 E CA 0.529 56.740 56.400 -0.314 0.000 0.869 9 E CB -0.093 29.558 29.700 -0.081 0.000 0.836 9 E HN 0.468 nan 8.360 nan 0.000 0.520 10 D N -0.276 119.968 120.400 -0.259 0.000 2.224 10 D HA -0.093 4.552 4.640 0.008 0.000 0.205 10 D C 1.697 177.834 176.300 -0.272 0.000 0.965 10 D CA 0.760 54.638 54.000 -0.203 0.000 0.852 10 D CB 0.385 41.100 40.800 -0.142 0.000 0.947 10 D HN 0.089 nan 8.370 nan 0.000 0.494 11 V N -0.820 118.846 119.914 -0.413 0.000 3.085 11 V HA 0.040 4.165 4.120 0.008 0.000 0.245 11 V C -0.003 175.610 176.094 -0.801 0.000 1.114 11 V CA 0.504 62.468 62.300 -0.560 0.000 1.108 11 V CB 0.033 31.521 31.823 -0.558 0.000 0.798 11 V HN 0.016 nan 8.190 nan 0.000 0.471 12 Y N 0.099 120.019 120.300 -0.632 0.000 2.499 12 Y HA 0.540 5.094 4.550 0.007 0.000 0.347 12 Y C 0.108 175.771 175.900 -0.395 0.000 0.987 12 Y CA -1.320 56.434 58.100 -0.577 0.000 1.044 12 Y CB 1.392 39.254 38.460 -0.997 0.000 1.245 12 Y HN 0.111 nan 8.280 nan 0.000 0.461 13 E N 3.073 123.251 120.200 -0.036 0.000 2.216 13 E HA 0.412 4.767 4.350 0.008 0.000 0.279 13 E C -1.184 175.456 176.600 0.066 0.000 0.997 13 E CA -0.683 55.714 56.400 -0.006 0.000 0.817 13 E CB 1.652 31.349 29.700 -0.005 0.000 1.096 13 E HN 0.448 nan 8.360 nan 0.000 0.393 14 L N 3.022 124.300 121.223 0.091 0.000 2.319 14 L HA 0.211 4.556 4.340 0.008 0.000 0.280 14 L C -0.083 176.837 176.870 0.084 0.000 1.099 14 L CA -0.488 54.436 54.840 0.139 0.000 0.828 14 L CB 0.453 42.615 42.059 0.172 0.000 1.150 14 L HN 0.727 nan 8.230 nan 0.000 0.442 15 C N 1.217 120.563 119.300 0.076 0.000 2.621 15 C HA 0.352 4.818 4.460 0.008 0.000 0.391 15 C C 0.381 175.403 174.990 0.052 0.000 2.609 15 C CA -0.742 58.301 59.018 0.042 0.000 1.817 15 C CB 1.069 28.810 27.740 0.002 0.000 2.368 15 C HN 0.754 nan 8.230 nan 0.000 0.422 16 E N 1.065 121.288 120.200 0.039 0.000 2.404 16 E HA 0.169 4.524 4.350 0.008 0.000 0.261 16 E C -0.850 175.786 176.600 0.061 0.000 1.074 16 E CA 0.042 56.469 56.400 0.045 0.000 0.917 16 E CB 0.316 30.037 29.700 0.035 0.000 0.965 16 E HN 0.342 nan 8.360 nan 0.000 0.433 17 V N 4.212 124.158 119.914 0.053 0.000 2.485 17 V HA -0.029 4.096 4.120 0.008 0.000 0.287 17 V C 1.545 177.671 176.094 0.053 0.000 1.022 17 V CA 0.190 62.523 62.300 0.055 0.000 1.067 17 V CB -0.068 31.779 31.823 0.040 0.000 0.967 17 V HN 0.643 nan 8.190 nan 0.000 0.479 18 I N 3.324 123.935 120.570 0.069 0.000 2.494 18 I HA 0.289 4.464 4.170 0.008 0.000 0.250 18 I C 1.235 177.368 176.117 0.027 0.000 1.112 18 I CA 1.122 62.458 61.300 0.058 0.000 1.438 18 I CB 0.099 38.155 38.000 0.093 0.000 1.111 18 I HN 0.761 nan 8.210 nan 0.000 0.431 19 G N -0.020 108.803 108.800 0.038 0.000 2.608 19 G HA2 0.501 4.466 3.960 0.008 0.000 0.291 19 G HA3 0.501 4.466 3.960 0.008 0.000 0.291 19 G C -1.478 173.446 174.900 0.040 0.000 1.425 19 G CA -0.569 44.553 45.100 0.037 0.000 0.787 19 G HN -0.174 nan 8.290 nan 0.000 0.484 20 K N -1.240 119.182 120.400 0.037 0.000 2.378 20 K HA 0.817 5.142 4.320 0.008 0.000 0.244 20 K C -0.257 176.354 176.600 0.019 0.000 1.039 20 K CA -0.677 55.623 56.287 0.023 0.000 0.863 20 K CB 2.600 35.102 32.500 0.004 0.000 1.326 20 K HN 0.871 nan 8.250 nan 0.000 0.460 21 G N -0.198 108.601 108.800 -0.001 0.000 2.721 21 G HA2 0.349 4.314 3.960 0.008 0.000 0.296 21 G HA3 0.349 4.314 3.960 0.008 0.000 0.296 21 G C -2.281 172.556 174.900 -0.106 0.000 1.383 21 G CA -0.813 44.272 45.100 -0.025 0.000 0.788 21 G HN 0.338 nan 8.290 nan 0.000 0.500 22 P HA 0.068 nan 4.420 nan 0.000 0.217 22 P C 0.571 177.504 177.300 -0.612 0.000 1.151 22 P CA 1.188 63.958 63.100 -0.551 0.000 0.828 22 P CB 0.100 31.249 31.700 -0.918 0.000 0.788 23 F N -0.342 119.663 119.950 0.093 0.000 2.688 23 F HA 0.232 4.764 4.527 0.007 0.000 0.310 23 F C 1.037 176.888 175.800 0.085 0.000 1.098 23 F CA -0.414 57.663 58.000 0.128 0.000 1.228 23 F CB 0.359 39.537 39.000 0.297 0.000 1.042 23 F HN -0.082 nan 8.300 nan 0.000 0.557 24 S N -0.771 115.020 115.700 0.153 0.000 2.638 24 S HA 0.833 5.308 4.470 0.008 0.000 0.274 24 S C -1.306 173.320 174.600 0.044 0.000 1.157 24 S CA -0.772 57.481 58.200 0.089 0.000 0.826 24 S CB 2.245 65.506 63.200 0.102 0.000 1.139 24 S HN -0.192 nan 8.310 nan 0.000 0.474 25 V N 1.084 121.014 119.914 0.026 0.000 2.789 25 V HA 0.644 4.770 4.120 0.008 0.000 0.311 25 V C -0.867 175.253 176.094 0.042 0.000 1.073 25 V CA -0.657 61.661 62.300 0.029 0.000 0.921 25 V CB 2.033 33.869 31.823 0.022 0.000 1.009 25 V HN 0.881 nan 8.190 nan 0.000 0.426 26 V N 5.622 125.570 119.914 0.056 0.000 2.435 26 V HA 0.686 4.811 4.120 0.008 0.000 0.290 26 V C -0.079 176.072 176.094 0.096 0.000 1.030 26 V CA -0.644 61.704 62.300 0.080 0.000 0.881 26 V CB 1.587 33.451 31.823 0.069 0.000 0.983 26 V HN 0.995 nan 8.190 nan 0.000 0.445 27 R N 3.278 123.852 120.500 0.124 0.000 2.771 27 R HA 0.680 5.026 4.340 0.008 0.000 0.274 27 R C -0.633 175.768 176.300 0.168 0.000 0.987 27 R CA -1.088 55.092 56.100 0.133 0.000 0.908 27 R CB 2.172 32.537 30.300 0.108 0.000 1.213 27 R HN 0.581 nan 8.270 nan 0.000 0.468 28 R N 0.896 121.478 120.500 0.137 0.000 2.643 28 R HA 0.243 4.588 4.340 0.008 0.000 0.270 28 R C -0.537 175.800 176.300 0.062 0.000 1.061 28 R CA 0.149 56.274 56.100 0.041 0.000 1.107 28 R CB 0.399 30.628 30.300 -0.119 0.000 0.999 28 R HN 0.887 nan 8.270 nan 0.000 0.460 29 C N 2.279 121.621 119.300 0.070 0.000 3.241 29 C HA 0.703 5.168 4.460 0.008 0.000 0.312 29 C C -0.730 174.368 174.990 0.181 0.000 1.350 29 C CA -1.198 57.908 59.018 0.147 0.000 1.415 29 C CB 0.683 28.560 27.740 0.229 0.000 1.770 29 C HN 0.771 nan 8.230 nan 0.000 0.466 30 I N 2.385 123.080 120.570 0.208 0.000 2.466 30 I HA 0.311 4.486 4.170 0.008 0.000 0.289 30 I C -0.087 176.161 176.117 0.219 0.000 1.026 30 I CA -0.253 61.166 61.300 0.197 0.000 1.078 30 I CB 1.373 39.404 38.000 0.052 0.000 1.249 30 I HN 0.774 nan 8.210 nan 0.000 0.429 31 N N 5.958 124.813 118.700 0.259 0.000 2.414 31 N HA 0.020 4.765 4.740 0.008 0.000 0.268 31 N C 1.028 176.461 175.510 -0.129 0.000 1.286 31 N CA 0.384 53.353 53.050 -0.135 0.000 0.896 31 N CB 0.842 39.326 38.487 -0.005 0.000 1.093 31 N HN 0.585 nan 8.380 nan 0.000 0.480 32 R N 2.650 123.013 120.500 -0.229 0.000 2.127 32 R HA -0.171 4.174 4.340 0.008 0.000 0.238 32 R C 1.584 177.816 176.300 -0.114 0.000 1.134 32 R CA 1.328 57.338 56.100 -0.150 0.000 0.975 32 R CB 0.101 30.295 30.300 -0.176 0.000 0.865 32 R HN 0.706 nan 8.270 nan 0.000 0.447 33 E N -0.207 119.913 120.200 -0.134 0.000 2.086 33 E HA -0.100 4.255 4.350 0.008 0.000 0.190 33 E C 1.610 178.180 176.600 -0.050 0.000 0.975 33 E CA 1.492 57.838 56.400 -0.091 0.000 0.813 33 E CB 0.297 29.935 29.700 -0.104 0.000 0.768 33 E HN 0.350 nan 8.360 nan 0.000 0.457 34 T N -3.881 110.655 114.554 -0.030 0.000 3.037 34 T HA 0.259 4.614 4.350 0.008 0.000 0.252 34 T C 1.534 176.242 174.700 0.014 0.000 1.073 34 T CA 0.739 62.844 62.100 0.009 0.000 1.091 34 T CB 0.678 69.579 68.868 0.055 0.000 0.935 34 T HN 0.312 nan 8.240 nan 0.000 0.488 35 G N 1.133 109.940 108.800 0.012 0.000 2.179 35 G HA2 -0.320 3.645 3.960 0.008 0.000 0.260 35 G HA3 -0.320 3.645 3.960 0.008 0.000 0.260 35 G C -0.038 174.870 174.900 0.013 0.000 0.977 35 G CA 0.385 45.489 45.100 0.006 0.000 0.641 35 G HN 0.914 nan 8.290 nan 0.000 0.533 36 Q N 0.728 120.556 119.800 0.047 0.000 2.337 36 Q HA 0.440 4.785 4.340 0.008 0.000 0.270 36 Q C 0.569 176.518 176.000 -0.084 0.000 1.002 36 Q CA 0.085 55.863 55.803 -0.042 0.000 0.888 36 Q CB 0.270 28.983 28.738 -0.041 0.000 1.222 36 Q HN 0.597 nan 8.270 nan 0.000 0.400 37 Q N 2.314 121.954 119.800 -0.267 0.000 2.299 37 Q HA 0.365 4.710 4.340 0.008 0.000 0.246 37 Q C -1.068 174.638 176.000 -0.491 0.000 0.935 37 Q CA 0.141 55.765 55.803 -0.297 0.000 0.887 37 Q CB 0.817 29.279 28.738 -0.459 0.000 1.223 37 Q HN 0.485 nan 8.270 nan 0.000 0.439 38 F N -0.459 119.508 119.950 0.028 0.000 2.706 38 F HA 0.715 5.246 4.527 0.008 0.000 0.328 38 F C -0.580 175.351 175.800 0.218 0.000 1.123 38 F CA -1.162 56.947 58.000 0.181 0.000 0.978 38 F CB 1.407 40.512 39.000 0.176 0.000 1.404 38 F HN 0.477 nan 8.300 nan 0.000 0.497 39 A N 0.982 124.132 122.820 0.550 0.000 2.318 39 A HA 0.696 5.021 4.320 0.008 0.000 0.317 39 A C -1.703 176.111 177.584 0.384 0.000 1.159 39 A CA -0.748 51.564 52.037 0.458 0.000 0.799 39 A CB 1.409 20.681 19.000 0.454 0.000 1.194 39 A HN 0.594 nan 8.150 nan 0.000 0.479 40 V N 3.010 123.089 119.914 0.275 0.000 2.459 40 V HA 0.521 4.646 4.120 0.008 0.000 0.295 40 V C -0.078 176.127 176.094 0.185 0.000 1.029 40 V CA -0.684 61.734 62.300 0.196 0.000 0.874 40 V CB 1.470 33.329 31.823 0.059 0.000 0.985 40 V HN 0.892 nan 8.190 nan 0.000 0.438 41 K N 6.878 127.421 120.400 0.239 0.000 2.234 41 K HA 0.566 4.891 4.320 0.008 0.000 0.277 41 K C -1.044 175.568 176.600 0.020 0.000 1.038 41 K CA -0.481 55.906 56.287 0.166 0.000 0.888 41 K CB 0.854 33.532 32.500 0.296 0.000 1.091 41 K HN 0.726 nan 8.250 nan 0.000 0.467 42 I N 5.260 125.797 120.570 -0.055 0.000 2.354 42 I HA 0.212 4.387 4.170 0.008 0.000 0.286 42 I C -0.698 175.325 176.117 -0.158 0.000 1.007 42 I CA -1.145 60.022 61.300 -0.222 0.000 1.167 42 I CB 1.732 39.577 38.000 -0.259 0.000 1.320 42 I HN 0.251 nan 8.210 nan 0.000 0.458 43 V N 4.745 124.544 119.914 -0.192 0.000 2.472 43 V HA 0.211 4.337 4.120 0.008 0.000 0.290 43 V C 0.111 176.143 176.094 -0.103 0.000 1.037 43 V CA -0.624 61.617 62.300 -0.098 0.000 0.908 43 V CB 1.920 33.664 31.823 -0.132 0.000 0.985 43 V HN 0.645 nan 8.190 nan 0.000 0.454 44 D N 3.480 123.887 120.400 0.013 0.000 2.393 44 D HA 0.164 4.809 4.640 0.008 0.000 0.232 44 D C 0.899 177.237 176.300 0.064 0.000 1.192 44 D CA 0.019 54.040 54.000 0.035 0.000 0.882 44 D CB 1.779 42.638 40.800 0.097 0.000 1.038 44 D HN 0.299 nan 8.370 nan 0.000 0.499 45 V N 4.226 124.139 119.914 -0.001 0.000 2.427 45 V HA -0.224 3.901 4.120 0.008 0.000 0.248 45 V C 2.456 178.581 176.094 0.052 0.000 1.051 45 V CA 1.963 64.264 62.300 0.001 0.000 1.048 45 V CB -0.490 31.309 31.823 -0.039 0.000 0.666 45 V HN 0.649 nan 8.190 nan 0.000 0.456 46 A N -0.127 122.720 122.820 0.044 0.000 1.877 46 A HA -0.254 4.071 4.320 0.008 0.000 0.216 46 A C 2.352 179.971 177.584 0.058 0.000 1.186 46 A CA 2.161 54.224 52.037 0.044 0.000 0.620 46 A CB -0.454 18.568 19.000 0.038 0.000 0.822 46 A HN 0.504 nan 8.150 nan 0.000 0.443 47 K N -1.690 118.770 120.400 0.100 0.000 2.097 47 K HA -0.119 4.206 4.320 0.008 0.000 0.205 47 K C 1.806 178.435 176.600 0.047 0.000 1.050 47 K CA 1.473 57.853 56.287 0.156 0.000 0.938 47 K CB -0.283 32.379 32.500 0.269 0.000 0.718 47 K HN 0.438 nan 8.250 nan 0.000 0.442 48 F N 1.402 121.213 119.950 -0.232 0.000 2.084 48 F HA -0.198 4.334 4.527 0.008 0.000 0.296 48 F C 2.351 177.861 175.800 -0.483 0.000 1.111 48 F CA 2.164 59.736 58.000 -0.713 0.000 1.224 48 F CB -0.489 38.243 39.000 -0.447 0.000 0.991 48 F HN 0.115 nan 8.300 nan 0.000 0.471 49 T N -2.550 112.030 114.554 0.043 0.000 2.995 49 T HA -0.086 4.269 4.350 0.008 0.000 0.269 49 T C 1.837 176.489 174.700 -0.080 0.000 1.091 49 T CA 0.882 62.990 62.100 0.013 0.000 1.128 49 T CB -0.818 68.097 68.868 0.079 0.000 0.891 49 T HN 0.343 nan 8.240 nan 0.000 0.492 50 S N 0.465 116.117 115.700 -0.080 0.000 2.575 50 S HA 0.241 4.716 4.470 0.008 0.000 0.215 50 S C 0.905 175.457 174.600 -0.080 0.000 0.966 50 S CA -0.373 57.794 58.200 -0.056 0.000 0.911 50 S CB -0.293 62.900 63.200 -0.011 0.000 0.780 50 S HN 0.421 nan 8.310 nan 0.000 0.514 51 S N 3.938 119.531 115.700 -0.179 0.000 2.548 51 S HA 0.374 4.849 4.470 0.008 0.000 0.277 51 S C -2.612 171.893 174.600 -0.158 0.000 1.315 51 S CA -1.570 56.533 58.200 -0.162 0.000 1.050 51 S CB 0.279 63.292 63.200 -0.312 0.000 0.918 51 S HN 0.278 nan 8.310 nan 0.000 0.497 52 P HA 0.225 nan 4.420 nan 0.000 0.267 52 P C 0.779 178.031 177.300 -0.080 0.000 1.209 52 P CA 0.627 63.689 63.100 -0.064 0.000 0.763 52 P CB 0.354 32.036 31.700 -0.030 0.000 0.816 53 G N 2.333 111.086 108.800 -0.078 0.000 2.175 53 G HA2 -0.204 3.761 3.960 0.008 0.000 0.244 53 G HA3 -0.204 3.761 3.960 0.008 0.000 0.244 53 G C -0.199 174.637 174.900 -0.106 0.000 0.982 53 G CA -0.231 44.827 45.100 -0.071 0.000 0.641 53 G HN 0.479 nan 8.290 nan 0.000 0.527 54 L N 0.617 121.726 121.223 -0.191 0.000 2.334 54 L HA 0.842 5.187 4.340 0.008 0.000 0.273 54 L C 0.413 177.204 176.870 -0.133 0.000 1.013 54 L CA -0.445 54.231 54.840 -0.273 0.000 0.816 54 L CB 2.082 43.671 42.059 -0.783 0.000 1.278 54 L HN 0.241 nan 8.230 nan 0.000 0.431 55 S N -0.700 115.016 115.700 0.026 0.000 2.685 55 S HA 0.373 4.848 4.470 0.008 0.000 0.282 55 S C 0.680 175.372 174.600 0.152 0.000 1.159 55 S CA -0.287 57.955 58.200 0.069 0.000 0.833 55 S CB 1.776 64.999 63.200 0.038 0.000 1.151 55 S HN 0.651 nan 8.310 nan 0.000 0.485 56 T N 2.068 116.669 114.554 0.078 0.000 2.788 56 T HA -0.056 4.299 4.350 0.008 0.000 0.268 56 T C 1.366 176.084 174.700 0.029 0.000 1.044 56 T CA 1.329 63.456 62.100 0.044 0.000 1.139 56 T CB -0.368 68.509 68.868 0.016 0.000 0.867 56 T HN 0.593 nan 8.240 nan 0.000 0.454 57 E N 1.622 121.844 120.200 0.037 0.000 2.118 57 E HA -0.137 4.218 4.350 0.008 0.000 0.195 57 E C 1.945 178.570 176.600 0.043 0.000 0.992 57 E CA 0.983 57.400 56.400 0.029 0.000 0.804 57 E CB -0.370 29.345 29.700 0.026 0.000 0.741 57 E HN 0.544 nan 8.360 nan 0.000 0.458 58 D N 0.321 120.776 120.400 0.092 0.000 2.183 58 D HA -0.065 4.580 4.640 0.008 0.000 0.203 58 D C 2.169 178.502 176.300 0.056 0.000 0.969 58 D CA 0.431 54.509 54.000 0.131 0.000 0.842 58 D CB -0.053 40.903 40.800 0.260 0.000 0.957 58 D HN 0.192 nan 8.370 nan 0.000 0.484 59 L N 0.629 121.821 121.223 -0.052 0.000 2.109 59 L HA -0.090 4.255 4.340 0.008 0.000 0.207 59 L C 2.421 179.232 176.870 -0.098 0.000 1.086 59 L CA 0.770 55.484 54.840 -0.211 0.000 0.760 59 L CB -0.172 41.682 42.059 -0.342 0.000 0.910 59 L HN -0.094 nan 8.230 nan 0.000 0.437 60 K N 0.088 120.457 120.400 -0.052 0.000 2.057 60 K HA -0.195 4.130 4.320 0.008 0.000 0.207 60 K C 2.144 178.736 176.600 -0.014 0.000 1.049 60 K CA 1.146 57.413 56.287 -0.034 0.000 0.931 60 K CB -0.255 32.233 32.500 -0.021 0.000 0.714 60 K HN 0.249 nan 8.250 nan 0.000 0.440 61 R N 1.284 121.787 120.500 0.006 0.000 2.073 61 R HA -0.137 4.209 4.340 0.008 0.000 0.234 61 R C 2.154 178.477 176.300 0.039 0.000 1.134 61 R CA 1.524 57.641 56.100 0.027 0.000 0.952 61 R CB -0.074 30.252 30.300 0.044 0.000 0.850 61 R HN 0.266 nan 8.270 nan 0.000 0.433 62 E N -0.210 120.012 120.200 0.038 0.000 2.072 62 E HA -0.177 4.178 4.350 0.008 0.000 0.191 62 E C 1.789 178.424 176.600 0.059 0.000 0.985 62 E CA 1.078 57.517 56.400 0.064 0.000 0.801 62 E CB -0.068 29.665 29.700 0.055 0.000 0.750 62 E HN 0.429 nan 8.360 nan 0.000 0.452 63 A N 1.020 123.849 122.820 0.015 0.000 1.883 63 A HA -0.246 4.079 4.320 0.008 0.000 0.217 63 A C 2.372 179.972 177.584 0.027 0.000 1.186 63 A CA 2.582 54.620 52.037 0.002 0.000 0.624 63 A CB -0.874 18.100 19.000 -0.044 0.000 0.822 63 A HN 0.465 nan 8.150 nan 0.000 0.444 64 S N -0.613 115.099 115.700 0.020 0.000 2.414 64 S HA -0.015 4.460 4.470 0.008 0.000 0.227 64 S C 1.893 176.541 174.600 0.081 0.000 1.022 64 S CA 0.949 59.172 58.200 0.038 0.000 0.958 64 S CB -0.484 62.719 63.200 0.006 0.000 0.797 64 S HN 0.381 nan 8.310 nan 0.000 0.493 65 I N 1.925 122.532 120.570 0.062 0.000 2.113 65 I HA -0.179 3.996 4.170 0.008 0.000 0.238 65 I C 2.654 178.785 176.117 0.024 0.000 1.070 65 I CA 1.128 62.457 61.300 0.049 0.000 1.332 65 I CB -1.634 36.408 38.000 0.069 0.000 1.044 65 I HN 0.417 nan 8.210 nan 0.000 0.402 66 C N 0.002 119.331 119.300 0.049 0.000 2.411 66 C HA -0.205 4.261 4.460 0.008 0.000 0.279 66 C C 2.866 177.879 174.990 0.038 0.000 1.288 66 C CA 1.157 60.200 59.018 0.042 0.000 1.764 66 C CB -1.640 26.200 27.740 0.166 0.000 1.974 66 C HN 0.578 nan 8.230 nan 0.000 0.498 67 H N 1.519 120.572 119.070 -0.028 0.000 2.387 67 H HA -0.148 4.413 4.556 0.008 0.000 0.299 67 H C 2.161 177.483 175.328 -0.009 0.000 1.090 67 H CA 2.228 58.255 56.048 -0.034 0.000 1.332 67 H CB -0.272 29.466 29.762 -0.041 0.000 1.386 67 H HN 0.571 nan 8.280 nan 0.000 0.516 68 M N -0.276 119.329 119.600 0.008 0.000 2.349 68 M HA 0.092 4.577 4.480 0.008 0.000 0.266 68 M C 0.018 176.326 176.300 0.013 0.000 1.076 68 M CA 1.076 56.368 55.300 -0.014 0.000 1.126 68 M CB 0.207 32.839 32.600 0.054 0.000 1.392 68 M HN 0.017 nan 8.290 nan 0.000 0.440 69 L N 3.674 124.902 121.223 0.007 0.000 2.454 69 L HA 0.229 4.574 4.340 0.008 0.000 0.284 69 L C -0.409 176.525 176.870 0.107 0.000 1.139 69 L CA -0.237 54.673 54.840 0.117 0.000 0.911 69 L CB -0.263 41.737 42.059 -0.098 0.000 1.262 69 L HN 0.160 nan 8.230 nan 0.000 0.453 70 K N 3.946 124.436 120.400 0.151 0.000 2.347 70 K HA 0.427 4.753 4.320 0.008 0.000 0.262 70 K C -0.849 175.604 176.600 -0.245 0.000 1.052 70 K CA -0.329 55.939 56.287 -0.032 0.000 0.946 70 K CB 1.342 33.821 32.500 -0.036 0.000 1.220 70 K HN 0.436 nan 8.250 nan 0.000 0.450 71 H N 2.527 121.400 119.070 -0.329 0.000 3.038 71 H HA 0.181 4.742 4.556 0.008 0.000 0.362 71 H C -2.098 173.093 175.328 -0.228 0.000 1.167 71 H CA -1.474 54.317 56.048 -0.427 0.000 1.197 71 H CB 2.644 32.064 29.762 -0.571 0.000 1.840 71 H HN 0.064 nan 8.280 nan 0.000 0.540 72 P HA -0.135 nan 4.420 nan 0.000 0.217 72 P C 0.537 177.587 177.300 -0.416 0.000 1.148 72 P CA 1.407 64.206 63.100 -0.502 0.000 0.828 72 P CB 0.207 31.495 31.700 -0.687 0.000 0.783 73 H N -1.929 117.229 119.070 0.147 0.000 2.487 73 H HA 0.353 4.914 4.556 0.008 0.000 0.290 73 H C 0.511 175.964 175.328 0.208 0.000 1.081 73 H CA -0.200 55.964 56.048 0.193 0.000 1.116 73 H CB 0.204 30.092 29.762 0.210 0.000 1.560 73 H HN 0.207 nan 8.280 nan 0.000 0.548 74 I N 1.083 121.806 120.570 0.256 0.000 2.509 74 I HA 0.141 4.316 4.170 0.008 0.000 0.293 74 I C 0.071 176.289 176.117 0.168 0.000 1.020 74 I CA -1.053 60.389 61.300 0.237 0.000 1.088 74 I CB 3.051 41.166 38.000 0.191 0.000 1.267 74 I HN -0.259 nan 8.210 nan 0.000 0.430 75 V N 5.359 125.392 119.914 0.199 0.000 2.450 75 V HA -0.012 4.113 4.120 0.008 0.000 0.281 75 V C 0.577 176.827 176.094 0.261 0.000 1.019 75 V CA 0.067 62.479 62.300 0.186 0.000 1.062 75 V CB 0.408 32.308 31.823 0.128 0.000 0.979 75 V HN 0.717 nan 8.190 nan 0.000 0.477 76 E N 3.871 124.212 120.200 0.235 0.000 2.289 76 E HA 0.282 4.637 4.350 0.008 0.000 0.278 76 E C -0.693 176.059 176.600 0.253 0.000 1.032 76 E CA -0.852 55.663 56.400 0.193 0.000 0.854 76 E CB 1.255 31.020 29.700 0.108 0.000 1.046 76 E HN 0.566 nan 8.360 nan 0.000 0.409 77 L N 6.010 127.285 121.223 0.088 0.000 2.260 77 L HA 0.184 4.529 4.340 0.008 0.000 0.289 77 L C -0.100 176.683 176.870 -0.146 0.000 1.057 77 L CA 0.351 55.029 54.840 -0.269 0.000 0.811 77 L CB 0.672 42.513 42.059 -0.364 0.000 1.184 77 L HN 0.777 nan 8.230 nan 0.000 0.429 78 L N 3.061 124.205 121.223 -0.131 0.000 2.253 78 L HA 0.374 4.719 4.340 0.008 0.000 0.205 78 L C 0.560 177.392 176.870 -0.063 0.000 1.078 78 L CA 0.304 55.115 54.840 -0.048 0.000 0.805 78 L CB 0.132 42.196 42.059 0.008 0.000 0.963 78 L HN 0.676 nan 8.230 nan 0.000 0.459 79 E N -0.902 119.233 120.200 -0.108 0.000 2.375 79 E HA 0.296 4.651 4.350 0.008 0.000 0.280 79 E C -1.244 175.275 176.600 -0.134 0.000 0.972 79 E CA -0.407 55.931 56.400 -0.104 0.000 0.782 79 E CB 2.098 31.788 29.700 -0.018 0.000 1.229 79 E HN -0.000 nan 8.360 nan 0.000 0.439 80 T N -0.498 113.934 114.554 -0.202 0.000 2.893 80 T HA 0.671 5.026 4.350 0.008 0.000 0.291 80 T C -1.202 173.328 174.700 -0.283 0.000 1.028 80 T CA -0.502 61.516 62.100 -0.136 0.000 0.995 80 T CB 0.770 69.578 68.868 -0.101 0.000 1.051 80 T HN 0.312 nan 8.240 nan 0.000 0.470 81 Y N 0.561 120.916 120.300 0.092 0.000 2.536 81 Y HA 0.678 5.234 4.550 0.011 0.000 0.347 81 Y C 0.278 176.291 175.900 0.187 0.000 1.000 81 Y CA -0.835 57.351 58.100 0.143 0.000 1.051 81 Y CB 2.626 41.189 38.460 0.171 0.000 1.259 81 Y HN 0.981 nan 8.280 nan 0.000 0.468 82 S N 0.940 116.824 115.700 0.308 0.000 2.776 82 S HA 0.832 5.307 4.470 0.008 0.000 0.284 82 S C -1.040 173.695 174.600 0.224 0.000 1.160 82 S CA -0.494 57.843 58.200 0.229 0.000 1.051 82 S CB 1.028 64.281 63.200 0.090 0.000 1.037 82 S HN 0.955 nan 8.310 nan 0.000 0.485 83 S N 1.183 117.050 115.700 0.280 0.000 2.567 83 S HA 0.675 5.150 4.470 0.008 0.000 0.270 83 S C -0.582 174.143 174.600 0.208 0.000 1.152 83 S CA -0.439 57.889 58.200 0.214 0.000 0.835 83 S CB 1.399 64.721 63.200 0.203 0.000 1.115 83 S HN 0.817 nan 8.310 nan 0.000 0.459 84 D N 0.361 120.840 120.400 0.131 0.000 3.041 84 D HA -0.129 4.516 4.640 0.008 0.000 0.220 84 D C 1.072 177.411 176.300 0.065 0.000 1.157 84 D CA 2.763 56.826 54.000 0.105 0.000 0.876 84 D CB -1.426 39.462 40.800 0.146 0.000 1.107 84 D HN 2.168 nan 8.370 nan 0.000 0.422 85 G N -1.695 107.132 108.800 0.045 0.000 2.159 85 G HA2 -0.298 3.667 3.960 0.008 0.000 0.256 85 G HA3 -0.298 3.667 3.960 0.008 0.000 0.256 85 G C 0.126 175.006 174.900 -0.034 0.000 0.977 85 G CA 0.833 45.940 45.100 0.012 0.000 0.652 85 G HN 0.369 nan 8.290 nan 0.000 0.531 86 M N 0.042 119.600 119.600 -0.070 0.000 2.465 86 M HA 0.695 5.180 4.480 0.008 0.000 0.316 86 M C -0.270 175.851 176.300 -0.300 0.000 1.121 86 M CA -1.340 53.803 55.300 -0.262 0.000 0.934 86 M CB 1.916 34.222 32.600 -0.489 0.000 1.692 86 M HN 0.100 nan 8.290 nan 0.000 0.444 87 L N 4.162 125.175 121.223 -0.350 0.000 2.280 87 L HA 0.478 4.823 4.340 0.008 0.000 0.287 87 L C -1.646 175.019 176.870 -0.341 0.000 1.023 87 L CA -0.528 54.174 54.840 -0.230 0.000 0.819 87 L CB 0.563 42.525 42.059 -0.163 0.000 1.212 87 L HN 0.642 nan 8.230 nan 0.000 0.420 88 Y N 5.099 125.336 120.300 -0.105 0.000 2.335 88 Y HA 0.450 5.003 4.550 0.006 0.000 0.339 88 Y C 0.157 175.992 175.900 -0.108 0.000 0.987 88 Y CA -0.553 57.413 58.100 -0.223 0.000 1.140 88 Y CB 1.468 39.628 38.460 -0.499 0.000 1.173 88 Y HN 0.451 nan 8.280 nan 0.000 0.486 89 M N 4.399 124.007 119.600 0.014 0.000 2.085 89 M HA 0.435 4.920 4.480 0.008 0.000 0.309 89 M C -1.365 174.860 176.300 -0.126 0.000 0.947 89 M CA -0.749 54.501 55.300 -0.082 0.000 0.918 89 M CB 1.613 34.199 32.600 -0.024 0.000 1.504 89 M HN 0.262 nan 8.290 nan 0.000 0.420 90 V N 4.300 124.088 119.914 -0.210 0.000 2.333 90 V HA 0.472 4.597 4.120 0.008 0.000 0.274 90 V C -0.572 175.418 176.094 -0.174 0.000 1.028 90 V CA -0.264 61.975 62.300 -0.101 0.000 0.851 90 V CB 0.110 31.868 31.823 -0.108 0.000 1.000 90 V HN 0.594 nan 8.190 nan 0.000 0.456 91 F N 2.126 122.180 119.950 0.172 0.000 2.541 91 F HA 0.488 5.020 4.527 0.008 0.000 0.331 91 F C 0.883 176.884 175.800 0.335 0.000 1.057 91 F CA -1.085 57.038 58.000 0.204 0.000 0.975 91 F CB 1.142 40.239 39.000 0.162 0.000 1.246 91 F HN 0.598 nan 8.300 nan 0.000 0.484 92 E N 0.712 121.207 120.200 0.492 0.000 2.415 92 E HA 0.041 4.396 4.350 0.008 0.000 0.262 92 E C -1.146 175.653 176.600 0.332 0.000 1.038 92 E CA -0.367 56.268 56.400 0.391 0.000 0.921 92 E CB 0.601 30.443 29.700 0.237 0.000 0.950 92 E HN 0.444 nan 8.360 nan 0.000 0.438 93 F N 3.846 123.845 119.950 0.081 0.000 2.445 93 F HA 0.188 4.721 4.527 0.010 0.000 0.359 93 F C -0.257 175.552 175.800 0.015 0.000 1.101 93 F CA -0.922 57.105 58.000 0.045 0.000 1.177 93 F CB 0.729 39.716 39.000 -0.022 0.000 1.110 93 F HN 0.393 nan 8.300 nan 0.000 0.522 94 M N 5.862 125.118 119.600 -0.574 0.000 2.094 94 M HA 0.082 4.568 4.480 0.008 0.000 0.348 94 M C 0.428 176.197 176.300 -0.885 0.000 1.267 94 M CA -0.048 54.941 55.300 -0.519 0.000 1.125 94 M CB 0.485 32.906 32.600 -0.299 0.000 1.527 94 M HN 0.575 nan 8.290 nan 0.000 0.447 95 D N 2.138 122.170 120.400 -0.614 0.000 2.336 95 D HA 0.145 4.790 4.640 0.008 0.000 0.229 95 D C 0.801 176.985 176.300 -0.194 0.000 1.061 95 D CA 0.298 54.058 54.000 -0.400 0.000 0.875 95 D CB 0.559 41.357 40.800 -0.003 0.000 0.904 95 D HN 0.730 nan 8.370 nan 0.000 0.525 96 G N -0.796 107.881 108.800 -0.205 0.000 2.471 96 G HA2 0.624 4.589 3.960 0.008 0.000 0.332 96 G HA3 0.624 4.589 3.960 0.008 0.000 0.332 96 G C -0.160 174.653 174.900 -0.144 0.000 1.176 96 G CA -0.210 44.817 45.100 -0.123 0.000 0.949 96 G HN 0.220 nan 8.290 nan 0.000 0.488 97 A N -0.014 122.753 122.820 -0.088 0.000 2.296 97 A HA 0.543 4.869 4.320 0.008 0.000 0.276 97 A C 0.763 178.311 177.584 -0.059 0.000 1.356 97 A CA 0.131 52.117 52.037 -0.085 0.000 0.825 97 A CB -0.011 18.956 19.000 -0.055 0.000 1.308 97 A HN 0.829 nan 8.150 nan 0.000 0.515 98 D N -1.468 118.936 120.400 0.007 0.000 2.363 98 D HA 0.012 4.657 4.640 0.008 0.000 0.240 98 D C 1.023 177.331 176.300 0.013 0.000 1.236 98 D CA -0.357 53.645 54.000 0.004 0.000 0.927 98 D CB 0.319 41.135 40.800 0.027 0.000 1.150 98 D HN 0.234 nan 8.370 nan 0.000 0.458 99 L N 1.322 122.501 121.223 -0.074 0.000 2.012 99 L HA -0.154 4.191 4.340 0.008 0.000 0.210 99 L C 2.288 179.103 176.870 -0.093 0.000 1.073 99 L CA 1.668 56.416 54.840 -0.153 0.000 0.748 99 L CB -0.667 41.273 42.059 -0.198 0.000 0.891 99 L HN 0.684 nan 8.230 nan 0.000 0.431 100 C N -1.360 117.901 119.300 -0.065 0.000 2.457 100 C HA -0.054 4.411 4.460 0.008 0.000 0.278 100 C C 2.490 177.399 174.990 -0.135 0.000 1.309 100 C CA 0.032 58.986 59.018 -0.107 0.000 1.735 100 C CB -1.221 26.499 27.740 -0.033 0.000 1.992 100 C HN 0.518 nan 8.230 nan 0.000 0.493 101 F N 1.494 121.439 119.950 -0.010 0.000 2.134 101 F HA -0.119 4.413 4.527 0.010 0.000 0.299 101 F C 2.544 178.328 175.800 -0.027 0.000 1.097 101 F CA 1.452 59.440 58.000 -0.020 0.000 1.264 101 F CB -0.610 38.370 39.000 -0.033 0.000 1.001 101 F HN 0.227 nan 8.300 nan 0.000 0.479 102 E N 0.255 120.537 120.200 0.138 0.000 2.106 102 E HA -0.146 4.209 4.350 0.008 0.000 0.192 102 E C 2.491 179.128 176.600 0.063 0.000 0.984 102 E CA 0.947 57.394 56.400 0.078 0.000 0.806 102 E CB -0.516 29.198 29.700 0.024 0.000 0.750 102 E HN 0.414 nan 8.360 nan 0.000 0.458 103 I N 0.707 121.279 120.570 0.004 0.000 2.151 103 I HA -0.281 3.894 4.170 0.008 0.000 0.243 103 I C 2.368 178.455 176.117 -0.050 0.000 1.080 103 I CA 1.006 62.269 61.300 -0.062 0.000 1.339 103 I CB -0.248 37.560 38.000 -0.321 0.000 1.039 103 I HN -0.053 nan 8.210 nan 0.000 0.409 104 V N 0.208 120.097 119.914 -0.041 0.000 2.488 104 V HA -0.225 3.900 4.120 0.008 0.000 0.246 104 V C 2.409 178.533 176.094 0.050 0.000 1.046 104 V CA 1.502 63.799 62.300 -0.006 0.000 1.053 104 V CB -0.670 31.148 31.823 -0.008 0.000 0.679 104 V HN 0.336 nan 8.190 nan 0.000 0.458 105 K N 0.178 120.624 120.400 0.076 0.000 2.074 105 K HA -0.219 4.106 4.320 0.008 0.000 0.209 105 K C 2.403 179.069 176.600 0.111 0.000 1.048 105 K CA 1.812 58.153 56.287 0.090 0.000 0.926 105 K CB -0.106 32.453 32.500 0.100 0.000 0.713 105 K HN 0.378 nan 8.250 nan 0.000 0.444 106 R N -0.731 119.866 120.500 0.161 0.000 2.119 106 R HA 0.030 4.375 4.340 0.008 0.000 0.222 106 R C 2.256 178.688 176.300 0.220 0.000 1.088 106 R CA 0.883 57.161 56.100 0.297 0.000 0.984 106 R CB -0.107 30.404 30.300 0.351 0.000 0.884 106 R HN 0.167 nan 8.270 nan 0.000 0.447 107 A N 1.448 124.357 122.820 0.149 0.000 1.898 107 A HA -0.170 4.155 4.320 0.008 0.000 0.216 107 A C 1.361 178.945 177.584 -0.000 0.000 1.181 107 A CA 1.643 53.743 52.037 0.105 0.000 0.620 107 A CB -0.304 18.805 19.000 0.180 0.000 0.819 107 A HN 0.121 nan 8.150 nan 0.000 0.442 108 D N 0.061 120.465 120.400 0.008 0.000 2.263 108 D HA -0.009 4.636 4.640 0.008 0.000 0.208 108 D C 1.709 177.955 176.300 -0.090 0.000 0.971 108 D CA 1.322 55.306 54.000 -0.026 0.000 0.867 108 D CB -0.184 40.617 40.800 0.002 0.000 0.929 108 D HN 0.453 nan 8.370 nan 0.000 0.492 109 A N -0.587 122.148 122.820 -0.142 0.000 2.307 109 A HA 0.478 4.803 4.320 0.008 0.000 0.218 109 A C 1.577 178.782 177.584 -0.632 0.000 1.228 109 A CA 0.712 52.563 52.037 -0.310 0.000 0.857 109 A CB -0.028 18.831 19.000 -0.236 0.000 0.897 109 A HN 0.186 nan 8.150 nan 0.000 0.495 110 G N -1.370 107.159 108.800 -0.450 0.000 2.132 110 G HA2 -0.217 3.748 3.960 0.008 0.000 0.228 110 G HA3 -0.217 3.748 3.960 0.008 0.000 0.228 110 G C -0.226 174.411 174.900 -0.438 0.000 1.000 110 G CA 0.061 44.906 45.100 -0.426 0.000 0.693 110 G HN 0.283 nan 8.290 nan 0.000 0.515 111 F N -0.231 119.687 119.950 -0.054 0.000 2.397 111 F HA 0.615 5.147 4.527 0.008 0.000 0.331 111 F C 0.923 176.698 175.800 -0.043 0.000 1.090 111 F CA -1.406 56.575 58.000 -0.031 0.000 1.065 111 F CB 1.502 40.518 39.000 0.027 0.000 1.184 111 F HN -0.032 nan 8.300 nan 0.000 0.499 112 V N 3.074 123.103 119.914 0.192 0.000 2.508 112 V HA -0.026 4.099 4.120 0.008 0.000 0.281 112 V C -0.728 175.579 176.094 0.355 0.000 1.041 112 V CA -0.465 61.939 62.300 0.173 0.000 1.016 112 V CB 0.043 31.933 31.823 0.111 0.000 0.984 112 V HN 0.643 nan 8.190 nan 0.000 0.478 113 Y N 5.611 126.188 120.300 0.462 0.000 2.417 113 Y HA 0.552 5.107 4.550 0.009 0.000 0.336 113 Y C 0.559 176.524 175.900 0.108 0.000 0.961 113 Y CA -0.285 57.948 58.100 0.221 0.000 1.215 113 Y CB 1.034 39.594 38.460 0.167 0.000 1.120 113 Y HN 0.797 nan 8.280 nan 0.000 0.499 114 S N 2.355 117.832 115.700 -0.372 0.000 2.759 114 S HA 0.377 4.852 4.470 0.008 0.000 0.310 114 S C 0.592 174.914 174.600 -0.463 0.000 1.123 114 S CA -0.887 57.119 58.200 -0.323 0.000 0.959 114 S CB 1.674 64.805 63.200 -0.115 0.000 1.172 114 S HN 0.782 nan 8.310 nan 0.000 0.539 115 E N 0.464 120.549 120.200 -0.191 0.000 2.118 115 E HA -0.149 4.206 4.350 0.008 0.000 0.195 115 E C 2.176 178.679 176.600 -0.161 0.000 0.992 115 E CA 1.220 57.607 56.400 -0.022 0.000 0.804 115 E CB -0.434 29.396 29.700 0.216 0.000 0.741 115 E HN 0.735 nan 8.360 nan 0.000 0.458 116 A N 0.784 123.478 122.820 -0.210 0.000 1.972 116 A HA -0.134 4.191 4.320 0.008 0.000 0.219 116 A C 2.422 179.817 177.584 -0.314 0.000 1.169 116 A CA 1.046 52.911 52.037 -0.287 0.000 0.635 116 A CB -0.370 18.513 19.000 -0.193 0.000 0.810 116 A HN 0.104 nan 8.150 nan 0.000 0.446 117 V N -0.437 119.282 119.914 -0.326 0.000 2.283 117 V HA -0.156 3.969 4.120 0.008 0.000 0.243 117 V C 3.047 178.895 176.094 -0.409 0.000 1.039 117 V CA 1.734 63.803 62.300 -0.385 0.000 1.016 117 V CB -1.210 30.425 31.823 -0.314 0.000 0.650 117 V HN 0.579 nan 8.190 nan 0.000 0.449 118 A N -0.398 122.264 122.820 -0.264 0.000 1.940 118 A HA -0.254 4.071 4.320 0.008 0.000 0.219 118 A C 2.566 180.167 177.584 0.029 0.000 1.176 118 A CA 2.309 54.374 52.037 0.048 0.000 0.631 118 A CB -0.811 18.275 19.000 0.143 0.000 0.814 118 A HN 0.497 nan 8.150 nan 0.000 0.446 119 S N -1.339 114.177 115.700 -0.307 0.000 2.368 119 S HA -0.257 4.218 4.470 0.008 0.000 0.225 119 S C 1.998 176.443 174.600 -0.258 0.000 1.030 119 S CA 1.665 59.461 58.200 -0.674 0.000 0.999 119 S CB -0.650 61.728 63.200 -1.370 0.000 0.844 119 S HN 0.780 nan 8.310 nan 0.000 0.459 120 H N -1.147 117.717 119.070 -0.344 0.000 2.321 120 H HA -0.109 4.452 4.556 0.009 0.000 0.300 120 H C 1.941 177.208 175.328 -0.101 0.000 1.087 120 H CA 1.928 57.825 56.048 -0.252 0.000 1.319 120 H CB -0.319 29.252 29.762 -0.317 0.000 1.379 120 H HN 0.632 nan 8.280 nan 0.000 0.501 121 Y N -0.394 119.837 120.300 -0.116 0.000 2.128 121 Y HA -0.301 4.255 4.550 0.009 0.000 0.284 121 Y C 2.965 178.798 175.900 -0.111 0.000 1.154 121 Y CA 0.717 58.734 58.100 -0.139 0.000 1.149 121 Y CB -0.134 38.314 38.460 -0.020 0.000 0.976 121 Y HN 0.276 nan 8.280 nan 0.000 0.505 122 M N 0.817 120.493 119.600 0.127 0.000 2.117 122 M HA -0.196 4.289 4.480 0.008 0.000 0.262 122 M C 2.124 178.436 176.300 0.020 0.000 1.065 122 M CA 1.595 56.950 55.300 0.092 0.000 1.114 122 M CB -0.539 32.177 32.600 0.193 0.000 1.361 122 M HN 0.051 nan 8.290 nan 0.000 0.408 123 R N -0.516 119.977 120.500 -0.012 0.000 2.091 123 R HA -0.207 4.138 4.340 0.008 0.000 0.238 123 R C 2.162 178.398 176.300 -0.107 0.000 1.136 123 R CA 2.209 58.286 56.100 -0.038 0.000 0.959 123 R CB -0.307 29.980 30.300 -0.022 0.000 0.856 123 R HN 0.590 nan 8.270 nan 0.000 0.437 124 Q N -0.014 119.660 119.800 -0.209 0.000 2.096 124 Q HA -0.174 4.171 4.340 0.008 0.000 0.204 124 Q C 2.198 178.046 176.000 -0.252 0.000 0.982 124 Q CA 1.894 57.434 55.803 -0.438 0.000 0.850 124 Q CB -0.117 28.268 28.738 -0.588 0.000 0.901 124 Q HN 0.460 nan 8.270 nan 0.000 0.422 125 I N 0.304 120.798 120.570 -0.127 0.000 2.252 125 I HA -0.261 3.914 4.170 0.008 0.000 0.245 125 I C 2.064 178.139 176.117 -0.071 0.000 1.102 125 I CA 0.965 62.223 61.300 -0.070 0.000 1.385 125 I CB -0.157 37.809 38.000 -0.057 0.000 1.064 125 I HN 0.185 nan 8.210 nan 0.000 0.414 126 L N 0.268 121.448 121.223 -0.072 0.000 2.217 126 L HA -0.154 4.192 4.340 0.008 0.000 0.211 126 L C 2.436 179.241 176.870 -0.108 0.000 1.107 126 L CA 1.126 55.911 54.840 -0.091 0.000 0.783 126 L CB -0.445 41.580 42.059 -0.057 0.000 0.919 126 L HN 0.250 nan 8.230 nan 0.000 0.442 127 E N 0.197 120.357 120.200 -0.068 0.000 2.051 127 E HA -0.229 4.126 4.350 0.008 0.000 0.192 127 E C 2.342 178.877 176.600 -0.109 0.000 0.991 127 E CA 1.168 57.558 56.400 -0.016 0.000 0.799 127 E CB -0.152 29.607 29.700 0.098 0.000 0.748 127 E HN 0.506 nan 8.360 nan 0.000 0.449 128 A N 1.153 123.921 122.820 -0.088 0.000 1.883 128 A HA -0.185 4.140 4.320 0.008 0.000 0.217 128 A C 2.182 179.716 177.584 -0.083 0.000 1.186 128 A CA 1.258 53.214 52.037 -0.135 0.000 0.624 128 A CB -0.662 18.395 19.000 0.095 0.000 0.822 128 A HN 0.143 nan 8.150 nan 0.000 0.444 129 L N -1.226 119.926 121.223 -0.119 0.000 2.156 129 L HA -0.093 4.253 4.340 0.008 0.000 0.208 129 L C 2.691 179.296 176.870 -0.442 0.000 1.095 129 L CA 1.319 56.005 54.840 -0.257 0.000 0.770 129 L CB -0.401 41.458 42.059 -0.333 0.000 0.914 129 L HN 0.493 nan 8.230 nan 0.000 0.439 130 R N -0.206 120.093 120.500 -0.336 0.000 2.073 130 R HA -0.269 4.076 4.340 0.008 0.000 0.234 130 R C 2.502 178.752 176.300 -0.083 0.000 1.134 130 R CA 1.981 57.875 56.100 -0.343 0.000 0.952 130 R CB -0.558 29.576 30.300 -0.277 0.000 0.850 130 R HN 0.313 nan 8.270 nan 0.000 0.433 131 Y N 0.708 120.904 120.300 -0.173 0.000 2.181 131 Y HA -0.260 4.295 4.550 0.008 0.000 0.288 131 Y C 2.244 178.143 175.900 -0.001 0.000 1.146 131 Y CA 1.586 59.633 58.100 -0.088 0.000 1.164 131 Y CB -0.599 37.697 38.460 -0.274 0.000 0.982 131 Y HN 0.172 nan 8.280 nan 0.000 0.515 132 C N 0.189 119.430 119.300 -0.097 0.000 2.413 132 C HA -0.210 4.255 4.460 0.008 0.000 0.276 132 C C 2.503 177.563 174.990 0.116 0.000 1.248 132 C CA 1.554 60.555 59.018 -0.028 0.000 1.742 132 C CB -1.454 26.401 27.740 0.192 0.000 2.017 132 C HN 0.642 nan 8.230 nan 0.000 0.481 133 H N 0.466 119.541 119.070 0.009 0.000 2.428 133 H HA -0.024 4.537 4.556 0.008 0.000 0.296 133 H C 1.806 177.202 175.328 0.113 0.000 1.062 133 H CA 1.205 57.300 56.048 0.078 0.000 1.350 133 H CB -0.753 29.074 29.762 0.108 0.000 1.403 133 H HN 0.441 nan 8.280 nan 0.000 0.533 134 D N 0.596 121.136 120.400 0.233 0.000 2.158 134 D HA -0.136 4.509 4.640 0.008 0.000 0.197 134 D C 0.713 177.036 176.300 0.037 0.000 0.995 134 D CA 1.204 55.298 54.000 0.157 0.000 0.846 134 D CB -0.359 40.517 40.800 0.127 0.000 0.941 134 D HN 0.417 nan 8.370 nan 0.000 0.456 135 N N 0.417 119.085 118.700 -0.053 0.000 2.279 135 N HA 0.045 4.790 4.740 0.008 0.000 0.226 135 N C -0.442 175.058 175.510 -0.017 0.000 1.126 135 N CA -0.166 52.837 53.050 -0.079 0.000 0.846 135 N CB 0.283 38.641 38.487 -0.216 0.000 1.050 135 N HN -0.091 nan 8.380 nan 0.000 0.502 136 N N 0.317 119.034 118.700 0.029 0.000 2.693 136 N HA -0.201 4.544 4.740 0.008 0.000 0.249 136 N C -1.046 174.486 175.510 0.038 0.000 1.119 136 N CA 0.889 53.955 53.050 0.027 0.000 0.717 136 N CB -1.060 37.431 38.487 0.008 0.000 1.071 136 N HN 0.454 nan 8.380 nan 0.000 0.555 137 I N 1.341 121.958 120.570 0.079 0.000 2.339 137 I HA 0.347 4.522 4.170 0.008 0.000 0.290 137 I C 0.861 177.111 176.117 0.222 0.000 0.994 137 I CA -0.967 60.405 61.300 0.120 0.000 1.191 137 I CB 1.002 39.062 38.000 0.101 0.000 1.343 137 I HN 0.018 nan 8.210 nan 0.000 0.458 138 I N 2.526 123.212 120.570 0.193 0.000 2.412 138 I HA 0.345 4.520 4.170 0.008 0.000 0.296 138 I C 1.042 177.329 176.117 0.283 0.000 0.987 138 I CA -0.512 60.945 61.300 0.262 0.000 1.180 138 I CB 1.575 39.678 38.000 0.173 0.000 1.340 138 I HN 0.608 nan 8.210 nan 0.000 0.455 139 H N 6.153 125.346 119.070 0.205 0.000 2.333 139 H HA 0.025 4.587 4.556 0.008 0.000 0.302 139 H C 0.948 176.302 175.328 0.043 0.000 1.075 139 H CA 2.054 58.133 56.048 0.051 0.000 1.348 139 H CB 0.362 30.052 29.762 -0.121 0.000 1.393 139 H HN 0.824 nan 8.280 nan 0.000 0.509 140 R N -0.785 119.898 120.500 0.305 0.000 3.884 140 R HA -0.189 4.157 4.340 0.008 0.000 0.464 140 R C -0.343 176.087 176.300 0.216 0.000 0.963 140 R CA 1.311 57.545 56.100 0.224 0.000 1.408 140 R CB -1.575 28.840 30.300 0.191 0.000 2.054 140 R HN 0.343 nan 8.270 nan 0.000 0.522 141 D N 0.329 120.954 120.400 0.375 0.000 2.837 141 D HA 0.166 4.812 4.640 0.008 0.000 0.340 141 D C -0.731 175.596 176.300 0.045 0.000 1.451 141 D CA -0.121 54.015 54.000 0.227 0.000 0.798 141 D CB 0.798 41.707 40.800 0.182 0.000 1.169 141 D HN -0.028 nan 8.370 nan 0.000 0.449 142 V N 2.896 122.733 119.914 -0.128 0.000 2.434 142 V HA 0.140 4.265 4.120 0.008 0.000 0.281 142 V C 0.515 176.437 176.094 -0.287 0.000 1.005 142 V CA 0.662 62.744 62.300 -0.364 0.000 1.089 142 V CB -0.100 31.565 31.823 -0.263 0.000 0.978 142 V HN 0.244 nan 8.190 nan 0.000 0.474 143 K N 4.576 124.730 120.400 -0.410 0.000 2.533 143 K HA 0.565 4.890 4.320 0.008 0.000 0.272 143 K C -2.818 173.571 176.600 -0.352 0.000 0.985 143 K CA -1.856 54.010 56.287 -0.702 0.000 0.876 143 K CB 1.771 33.579 32.500 -1.155 0.000 1.452 143 K HN 0.035 nan 8.250 nan 0.000 0.439 144 P HA -0.217 nan 4.420 nan 0.000 0.218 144 P C 0.953 178.241 177.300 -0.020 0.000 1.148 144 P CA 1.159 64.231 63.100 -0.046 0.000 0.822 144 P CB -0.109 31.667 31.700 0.127 0.000 0.784 145 H N -0.955 118.057 119.070 -0.097 0.000 2.457 145 H HA -0.106 4.455 4.556 0.008 0.000 0.297 145 H C 0.848 176.141 175.328 -0.059 0.000 1.092 145 H CA 1.228 57.251 56.048 -0.043 0.000 1.309 145 H CB -0.255 29.480 29.762 -0.046 0.000 1.382 145 H HN 0.121 nan 8.280 nan 0.000 0.535 146 C N 1.034 120.308 119.300 -0.044 0.000 2.626 146 C HA 0.222 4.687 4.460 0.008 0.000 0.266 146 C C 0.700 175.634 174.990 -0.094 0.000 1.317 146 C CA -0.340 58.640 59.018 -0.065 0.000 1.716 146 C CB -0.368 27.320 27.740 -0.086 0.000 1.819 146 C HN 0.094 nan 8.230 nan 0.000 0.578 147 V N 2.697 122.544 119.914 -0.113 0.000 2.328 147 V HA 0.437 4.562 4.120 0.008 0.000 0.278 147 V C -0.242 175.776 176.094 -0.126 0.000 1.021 147 V CA 0.053 62.288 62.300 -0.109 0.000 0.838 147 V CB 0.986 32.738 31.823 -0.119 0.000 0.999 147 V HN 0.276 nan 8.190 nan 0.000 0.447 148 L N 5.258 126.412 121.223 -0.114 0.000 2.342 148 L HA 0.629 4.974 4.340 0.008 0.000 0.271 148 L C -0.595 176.195 176.870 -0.132 0.000 1.008 148 L CA -0.817 53.944 54.840 -0.132 0.000 0.818 148 L CB 2.135 44.111 42.059 -0.138 0.000 1.296 148 L HN 0.388 nan 8.230 nan 0.000 0.427 149 L N 1.328 122.465 121.223 -0.143 0.000 2.326 149 L HA 0.328 4.673 4.340 0.008 0.000 0.278 149 L C 1.188 177.991 176.870 -0.112 0.000 1.092 149 L CA 0.201 54.968 54.840 -0.122 0.000 0.810 149 L CB 1.606 43.599 42.059 -0.110 0.000 1.153 149 L HN 0.825 nan 8.230 nan 0.000 0.439 150 A N 1.965 124.741 122.820 -0.073 0.000 2.066 150 A HA 0.116 4.441 4.320 0.008 0.000 0.218 150 A C 0.804 178.338 177.584 -0.082 0.000 1.157 150 A CA 1.219 53.211 52.037 -0.076 0.000 0.670 150 A CB -0.299 18.681 19.000 -0.034 0.000 0.804 150 A HN 0.753 nan 8.150 nan 0.000 0.453 151 S N -2.965 112.700 115.700 -0.059 0.000 2.636 151 S HA 0.426 4.901 4.470 0.008 0.000 0.266 151 S C -0.204 174.384 174.600 -0.021 0.000 1.147 151 S CA -0.478 57.699 58.200 -0.037 0.000 0.815 151 S CB 0.756 63.951 63.200 -0.008 0.000 1.119 151 S HN 0.088 nan 8.310 nan 0.000 0.470 152 K N 0.371 120.770 120.400 -0.002 0.000 2.459 152 K HA 0.159 4.484 4.320 0.008 0.000 0.193 152 K C -0.135 176.473 176.600 0.012 0.000 1.030 152 K CA 0.342 56.637 56.287 0.014 0.000 1.026 152 K CB -0.123 32.395 32.500 0.030 0.000 0.809 152 K HN 0.563 nan 8.250 nan 0.000 0.504 153 E N 0.689 120.888 120.200 -0.001 0.000 2.415 153 E HA -0.034 4.321 4.350 0.008 0.000 0.262 153 E C 0.068 176.645 176.600 -0.038 0.000 1.038 153 E CA 0.004 56.389 56.400 -0.026 0.000 0.921 153 E CB 0.435 30.125 29.700 -0.017 0.000 0.950 153 E HN 0.132 nan 8.360 nan 0.000 0.438 154 N N 0.273 118.905 118.700 -0.114 0.000 2.512 154 N HA -0.117 4.628 4.740 0.008 0.000 0.183 154 N C 0.904 176.401 175.510 -0.022 0.000 1.073 154 N CA 0.780 53.757 53.050 -0.122 0.000 0.911 154 N CB 0.206 38.489 38.487 -0.341 0.000 0.964 154 N HN 0.365 nan 8.380 nan 0.000 0.447 155 S N -0.702 114.992 115.700 -0.010 0.000 2.597 155 S HA 0.390 4.865 4.470 0.008 0.000 0.224 155 S C 0.543 175.187 174.600 0.073 0.000 0.955 155 S CA -0.800 57.422 58.200 0.037 0.000 0.933 155 S CB 0.194 63.401 63.200 0.011 0.000 0.788 155 S HN 0.197 nan 8.310 nan 0.000 0.488 156 A N 3.810 126.671 122.820 0.069 0.000 2.488 156 A HA 0.537 4.862 4.320 0.008 0.000 0.249 156 A C -1.877 175.767 177.584 0.101 0.000 1.083 156 A CA -1.268 50.805 52.037 0.061 0.000 0.768 156 A CB -0.244 18.773 19.000 0.029 0.000 1.017 156 A HN 0.442 nan 8.150 nan 0.000 0.496 157 P HA 0.214 nan 4.420 nan 0.000 0.272 157 P C -0.384 176.967 177.300 0.086 0.000 1.230 157 P CA -0.181 63.001 63.100 0.136 0.000 0.788 157 P CB 0.800 32.587 31.700 0.145 0.000 0.949 158 V N 2.760 122.727 119.914 0.088 0.000 2.539 158 V HA 0.287 4.412 4.120 0.008 0.000 0.292 158 V C 0.434 176.607 176.094 0.133 0.000 1.045 158 V CA -0.205 62.091 62.300 -0.006 0.000 0.945 158 V CB 0.990 32.726 31.823 -0.145 0.000 0.993 158 V HN 0.517 nan 8.190 nan 0.000 0.464 159 K N 3.938 124.377 120.400 0.065 0.000 2.427 159 K HA 0.522 4.847 4.320 0.008 0.000 0.252 159 K C -1.501 175.153 176.600 0.090 0.000 0.931 159 K CA -0.868 55.493 56.287 0.123 0.000 0.793 159 K CB 2.345 34.904 32.500 0.099 0.000 1.211 159 K HN 0.419 nan 8.250 nan 0.000 0.426 160 L N 2.128 123.448 121.223 0.161 0.000 2.290 160 L HA 0.479 4.824 4.340 0.008 0.000 0.284 160 L C 0.103 177.166 176.870 0.321 0.000 1.078 160 L CA 0.645 55.584 54.840 0.165 0.000 0.815 160 L CB 0.926 43.087 42.059 0.171 0.000 1.162 160 L HN 0.796 nan 8.230 nan 0.000 0.435 161 G N 2.146 111.063 108.800 0.196 0.000 3.211 161 G HA2 0.489 4.454 3.960 0.008 0.000 0.167 161 G HA3 0.489 4.454 3.960 0.008 0.000 0.167 161 G C 0.259 175.259 174.900 0.166 0.000 1.212 161 G CA -0.436 44.814 45.100 0.249 0.000 0.928 161 G HN 1.287 nan 8.290 nan 0.000 0.607 162 G N -1.165 107.692 108.800 0.094 0.000 2.372 162 G HA2 -0.217 3.748 3.960 0.008 0.000 0.297 162 G HA3 -0.217 3.748 3.960 0.008 0.000 0.297 162 G C 0.128 174.927 174.900 -0.167 0.000 1.005 162 G CA 0.440 45.561 45.100 0.035 0.000 1.173 162 G HN 0.490 nan 8.290 nan 0.000 0.511 163 F N 0.568 120.469 119.950 -0.083 0.000 2.663 163 F HA 0.327 4.859 4.527 0.008 0.000 0.299 163 F C 2.278 178.028 175.800 -0.083 0.000 1.143 163 F CA 0.260 58.142 58.000 -0.196 0.000 1.387 163 F CB 0.439 39.406 39.000 -0.055 0.000 1.019 163 F HN 0.306 nan 8.300 nan 0.000 0.523 164 G N 0.200 109.042 108.800 0.070 0.000 2.462 164 G HA2 -0.197 3.768 3.960 0.008 0.000 0.220 164 G HA3 -0.197 3.768 3.960 0.008 0.000 0.220 164 G C 1.395 176.357 174.900 0.103 0.000 1.121 164 G CA 1.566 46.732 45.100 0.109 0.000 0.758 164 G HN 0.377 nan 8.290 nan 0.000 0.559 165 V N -3.272 116.668 119.914 0.043 0.000 3.380 165 V HA 0.744 4.869 4.120 0.008 0.000 0.307 165 V C 1.044 177.171 176.094 0.056 0.000 1.434 165 V CA -0.369 61.972 62.300 0.067 0.000 1.075 165 V CB -0.310 31.562 31.823 0.081 0.000 0.954 165 V HN 0.384 nan 8.190 nan 0.000 0.444 166 A N 1.130 123.968 122.820 0.031 0.000 2.540 166 A HA 0.543 4.869 4.320 0.008 0.000 0.239 166 A C -0.288 177.368 177.584 0.119 0.000 1.061 166 A CA 0.415 52.512 52.037 0.100 0.000 0.758 166 A CB 0.126 19.284 19.000 0.264 0.000 0.991 166 A HN 0.677 nan 8.150 nan 0.000 0.502 167 I N 0.887 121.527 120.570 0.117 0.000 2.608 167 I HA 0.364 4.539 4.170 0.008 0.000 0.295 167 I C -0.367 175.793 176.117 0.071 0.000 1.049 167 I CA -0.841 60.508 61.300 0.083 0.000 1.063 167 I CB 2.053 40.092 38.000 0.064 0.000 1.248 167 I HN 0.791 nan 8.210 nan 0.000 0.424 168 Q N 6.481 126.309 119.800 0.047 0.000 2.295 168 Q HA 0.425 4.770 4.340 0.008 0.000 0.259 168 Q C -1.634 174.371 176.000 0.008 0.000 0.976 168 Q CA -0.006 55.815 55.803 0.030 0.000 0.923 168 Q CB 0.918 29.670 28.738 0.024 0.000 1.185 168 Q HN 0.576 nan 8.270 nan 0.000 0.410 169 L N 3.108 124.330 121.223 -0.001 0.000 2.417 169 L HA 0.535 4.880 4.340 0.008 0.000 0.268 169 L C 1.041 177.897 176.870 -0.023 0.000 1.158 169 L CA -0.253 54.571 54.840 -0.026 0.000 0.819 169 L CB 0.847 42.884 42.059 -0.038 0.000 1.112 169 L HN 0.808 nan 8.230 nan 0.000 0.458 170 G N 0.375 109.155 108.800 -0.033 0.000 2.563 170 G HA2 0.126 4.091 3.960 0.008 0.000 0.283 170 G HA3 0.126 4.091 3.960 0.008 0.000 0.283 170 G C 0.826 175.710 174.900 -0.025 0.000 1.309 170 G CA -0.282 44.802 45.100 -0.026 0.000 1.022 170 G HN 0.797 nan 8.290 nan 0.000 0.501 171 E N -0.411 119.777 120.200 -0.020 0.000 2.209 171 E HA -0.191 4.164 4.350 0.008 0.000 0.196 171 E C 2.148 178.735 176.600 -0.022 0.000 0.993 171 E CA 1.448 57.837 56.400 -0.018 0.000 0.819 171 E CB -0.509 29.183 29.700 -0.014 0.000 0.745 171 E HN 0.312 nan 8.360 nan 0.000 0.477 172 S N 0.449 116.132 115.700 -0.029 0.000 2.382 172 S HA -0.023 4.452 4.470 0.008 0.000 0.228 172 S C 1.667 176.244 174.600 -0.037 0.000 1.027 172 S CA 2.075 60.255 58.200 -0.033 0.000 0.991 172 S CB -0.689 62.486 63.200 -0.042 0.000 0.823 172 S HN 0.689 nan 8.310 nan 0.000 0.469 173 G N -0.034 108.740 108.800 -0.043 0.000 2.143 173 G HA2 -0.203 3.762 3.960 0.008 0.000 0.249 173 G HA3 -0.203 3.762 3.960 0.008 0.000 0.249 173 G C -0.108 174.750 174.900 -0.070 0.000 0.981 173 G CA 0.593 45.665 45.100 -0.048 0.000 0.665 173 G HN 0.569 nan 8.290 nan 0.000 0.528 174 L N -0.652 120.517 121.223 -0.091 0.000 2.327 174 L HA 0.860 5.205 4.340 0.008 0.000 0.258 174 L C 0.183 176.935 176.870 -0.197 0.000 1.024 174 L CA -1.528 53.226 54.840 -0.143 0.000 0.825 174 L CB 2.429 44.421 42.059 -0.112 0.000 1.386 174 L HN 0.309 nan 8.230 nan 0.000 0.417 175 V N -1.490 118.217 119.914 -0.345 0.000 2.656 175 V HA 0.801 4.926 4.120 0.008 0.000 0.307 175 V C -0.072 175.808 176.094 -0.357 0.000 1.051 175 V CA -0.714 61.376 62.300 -0.350 0.000 0.893 175 V CB 1.607 33.184 31.823 -0.411 0.000 0.999 175 V HN 0.804 nan 8.190 nan 0.000 0.426 176 A N 3.321 126.027 122.820 -0.189 0.000 3.078 176 A HA 0.807 5.132 4.320 0.008 0.000 0.279 176 A C 0.642 178.188 177.584 -0.064 0.000 1.594 176 A CA 0.345 52.316 52.037 -0.110 0.000 1.301 176 A CB -0.899 18.061 19.000 -0.068 0.000 1.162 176 A HN 1.594 nan 8.150 nan 0.000 0.585 177 G N -0.460 108.318 108.800 -0.038 0.000 2.597 177 G HA2 0.573 4.538 3.960 0.008 0.000 0.317 177 G HA3 0.573 4.538 3.960 0.008 0.000 0.317 177 G C 0.464 175.451 174.900 0.145 0.000 1.230 177 G CA -0.028 45.119 45.100 0.078 0.000 0.996 177 G HN 0.659 nan 8.290 nan 0.000 0.490 178 G N -0.944 107.915 108.800 0.097 0.000 3.286 178 G HA2 0.395 4.361 3.960 0.008 0.000 0.173 178 G HA3 0.395 4.361 3.960 0.008 0.000 0.173 178 G C -0.070 174.844 174.900 0.022 0.000 1.704 178 G CA -0.692 44.431 45.100 0.039 0.000 1.041 178 G HN 0.557 nan 8.290 nan 0.000 0.561 179 R N -0.384 120.103 120.500 -0.022 0.000 2.229 179 R HA 0.543 4.888 4.340 0.008 0.000 0.332 179 R C -1.237 175.058 176.300 -0.008 0.000 0.989 179 R CA -0.263 55.798 56.100 -0.065 0.000 0.842 179 R CB 1.798 32.045 30.300 -0.088 0.000 1.119 179 R HN 0.158 nan 8.270 nan 0.000 0.456 180 V N 2.038 121.939 119.914 -0.022 0.000 2.864 180 V HA 0.782 4.907 4.120 0.008 0.000 0.314 180 V C 0.671 176.782 176.094 0.028 0.000 1.073 180 V CA -0.127 62.193 62.300 0.034 0.000 0.956 180 V CB 1.803 33.680 31.823 0.090 0.000 1.023 180 V HN 1.064 nan 8.190 nan 0.000 0.435 181 G N 3.226 112.070 108.800 0.074 0.000 2.512 181 G HA2 -0.075 3.890 3.960 0.008 0.000 0.210 181 G HA3 -0.075 3.890 3.960 0.008 0.000 0.210 181 G C -0.358 174.625 174.900 0.137 0.000 1.295 181 G CA -0.242 44.920 45.100 0.105 0.000 0.934 181 G HN 0.866 nan 8.290 nan 0.000 0.554 182 T N 2.678 117.356 114.554 0.206 0.000 2.770 182 T HA 0.576 4.931 4.350 0.008 0.000 0.283 182 T C -1.366 173.539 174.700 0.342 0.000 0.988 182 T CA -0.550 61.719 62.100 0.282 0.000 0.957 182 T CB 2.168 71.246 68.868 0.350 0.000 0.930 182 T HN 0.322 nan 8.240 nan 0.000 0.443 183 P HA -0.219 nan 4.420 nan 0.000 0.218 183 P C 1.503 178.828 177.300 0.042 0.000 1.154 183 P CA 1.342 64.532 63.100 0.149 0.000 0.872 183 P CB 0.064 31.677 31.700 -0.145 0.000 0.790 184 H N -2.738 116.335 119.070 0.005 0.000 2.489 184 H HA -0.024 4.537 4.556 0.008 0.000 0.293 184 H C 1.129 176.214 175.328 -0.405 0.000 1.066 184 H CA 1.145 57.013 56.048 -0.300 0.000 1.305 184 H CB -0.351 29.032 29.762 -0.631 0.000 1.386 184 H HN 0.281 nan 8.280 nan 0.000 0.551 185 F N -0.910 119.231 119.950 0.318 0.000 2.688 185 F HA 0.251 4.783 4.527 0.009 0.000 0.310 185 F C 0.832 176.827 175.800 0.324 0.000 1.098 185 F CA -0.288 57.900 58.000 0.314 0.000 1.228 185 F CB 0.278 39.412 39.000 0.222 0.000 1.042 185 F HN -0.141 nan 8.300 nan 0.000 0.557 186 M N 1.505 121.304 119.600 0.331 0.000 2.219 186 M HA 0.356 4.841 4.480 0.008 0.000 0.353 186 M C 0.522 176.712 176.300 -0.182 0.000 1.304 186 M CA -0.314 55.041 55.300 0.091 0.000 1.115 186 M CB 0.801 33.419 32.600 0.031 0.000 1.664 186 M HN 0.159 nan 8.290 nan 0.000 0.459 187 A N 5.690 128.228 122.820 -0.469 0.000 2.407 187 A HA 0.318 4.643 4.320 0.008 0.000 0.248 187 A C -1.752 175.291 177.584 -0.901 0.000 1.082 187 A CA -1.352 50.008 52.037 -1.128 0.000 0.785 187 A CB -0.249 18.353 19.000 -0.663 0.000 1.020 187 A HN 0.600 nan 8.150 nan 0.000 0.489 188 P HA -0.238 nan 4.420 nan 0.000 0.217 188 P C 1.253 178.283 177.300 -0.450 0.000 1.151 188 P CA 1.840 64.537 63.100 -0.672 0.000 0.849 188 P CB 0.119 31.450 31.700 -0.616 0.000 0.787 189 E N -0.505 119.456 120.200 -0.398 0.000 2.274 189 E HA -0.061 4.294 4.350 0.008 0.000 0.194 189 E C 1.745 178.181 176.600 -0.274 0.000 0.996 189 E CA 1.014 57.264 56.400 -0.249 0.000 0.840 189 E CB -1.142 28.477 29.700 -0.134 0.000 0.772 189 E HN 0.120 nan 8.360 nan 0.000 0.491 190 V N 1.476 121.127 119.914 -0.438 0.000 2.407 190 V HA -0.167 3.958 4.120 0.008 0.000 0.245 190 V C 2.664 178.514 176.094 -0.407 0.000 1.041 190 V CA 1.187 63.177 62.300 -0.517 0.000 1.040 190 V CB -0.244 31.194 31.823 -0.641 0.000 0.671 190 V HN 0.084 nan 8.190 nan 0.000 0.455 191 V N 0.102 119.735 119.914 -0.469 0.000 2.295 191 V HA -0.270 3.855 4.120 0.008 0.000 0.246 191 V C 2.222 178.057 176.094 -0.431 0.000 1.049 191 V CA 1.975 63.918 62.300 -0.594 0.000 1.024 191 V CB -0.746 30.680 31.823 -0.662 0.000 0.648 191 V HN 0.510 nan 8.190 nan 0.000 0.447 192 K N -0.524 119.687 120.400 -0.316 0.000 2.555 192 K HA 0.055 4.380 4.320 0.008 0.000 0.193 192 K C 0.722 177.229 176.600 -0.155 0.000 1.032 192 K CA 0.063 56.223 56.287 -0.212 0.000 1.004 192 K CB -0.109 32.287 32.500 -0.173 0.000 0.804 192 K HN 0.306 nan 8.250 nan 0.000 0.496 193 R N 0.846 121.250 120.500 -0.160 0.000 3.641 193 R HA -0.189 4.156 4.340 0.008 0.000 0.286 193 R C -0.880 175.406 176.300 -0.024 0.000 1.153 193 R CA 0.721 56.772 56.100 -0.081 0.000 0.775 193 R CB -1.836 28.419 30.300 -0.074 0.000 1.215 193 R HN 0.432 nan 8.270 nan 0.000 0.474 194 E N 0.470 120.659 120.200 -0.019 0.000 2.312 194 E HA 0.245 4.601 4.350 0.008 0.000 0.259 194 E C -2.265 174.397 176.600 0.103 0.000 1.122 194 E CA -2.031 54.377 56.400 0.014 0.000 0.922 194 E CB 0.561 30.250 29.700 -0.018 0.000 1.109 194 E HN -0.060 nan 8.360 nan 0.000 0.442 195 P HA 0.035 nan 4.420 nan 0.000 0.271 195 P C -1.388 175.952 177.300 0.066 0.000 1.216 195 P CA 0.389 63.492 63.100 0.004 0.000 0.771 195 P CB 0.086 31.759 31.700 -0.045 0.000 0.864 196 Y N 0.524 120.797 120.300 -0.046 0.000 2.638 196 Y HA 0.897 5.452 4.550 0.008 0.000 0.339 196 Y C 0.206 176.088 175.900 -0.031 0.000 1.084 196 Y CA -1.033 57.039 58.100 -0.045 0.000 1.068 196 Y CB 0.819 39.243 38.460 -0.059 0.000 1.294 196 Y HN 0.553 nan 8.280 nan 0.000 0.480 197 G N 0.465 109.350 108.800 0.141 0.000 3.039 197 G HA2 0.225 4.190 3.960 0.008 0.000 0.202 197 G HA3 0.225 4.190 3.960 0.008 0.000 0.202 197 G C -0.383 174.564 174.900 0.079 0.000 1.151 197 G CA -0.975 44.148 45.100 0.038 0.000 0.836 197 G HN 0.540 nan 8.290 nan 0.000 0.598 198 K N 0.683 121.057 120.400 -0.043 0.000 2.152 198 K HA -0.050 4.275 4.320 0.008 0.000 0.206 198 K C -0.785 175.851 176.600 0.060 0.000 1.048 198 K CA 1.640 57.825 56.287 -0.169 0.000 0.933 198 K CB -0.516 31.701 32.500 -0.473 0.000 0.721 198 K HN 0.128 nan 8.250 nan 0.000 0.447 199 P HA -0.172 nan 4.420 nan 0.000 0.221 199 P C 1.477 178.894 177.300 0.195 0.000 1.145 199 P CA 0.995 64.192 63.100 0.161 0.000 0.795 199 P CB -0.127 31.649 31.700 0.127 0.000 0.775 200 V N -2.507 117.509 119.914 0.169 0.000 2.490 200 V HA -0.217 3.908 4.120 0.008 0.000 0.250 200 V C 1.638 177.869 176.094 0.229 0.000 1.061 200 V CA 2.182 64.572 62.300 0.150 0.000 1.064 200 V CB -1.304 30.559 31.823 0.066 0.000 0.670 200 V HN -0.019 nan 8.190 nan 0.000 0.461 201 D N 0.535 121.084 120.400 0.248 0.000 2.183 201 D HA -0.041 4.604 4.640 0.008 0.000 0.203 201 D C 2.265 178.680 176.300 0.192 0.000 0.969 201 D CA 1.506 55.644 54.000 0.229 0.000 0.842 201 D CB -0.137 40.853 40.800 0.317 0.000 0.957 201 D HN 0.465 nan 8.370 nan 0.000 0.484 202 V N 0.833 120.885 119.914 0.229 0.000 2.358 202 V HA -0.185 3.940 4.120 0.008 0.000 0.246 202 V C 2.178 178.392 176.094 0.199 0.000 1.047 202 V CA 1.209 63.618 62.300 0.182 0.000 1.035 202 V CB -0.460 31.478 31.823 0.192 0.000 0.658 202 V HN 0.396 nan 8.190 nan 0.000 0.452 203 W N 1.513 122.860 121.300 0.079 0.000 2.335 203 W HA -0.165 4.500 4.660 0.008 0.000 0.311 203 W C 2.226 178.807 176.519 0.102 0.000 1.213 203 W CA 2.114 59.506 57.345 0.078 0.000 1.274 203 W CB -0.808 28.687 29.460 0.058 0.000 1.148 203 W HN 0.350 nan 8.180 nan 0.000 0.498 204 G N 0.280 109.292 108.800 0.352 0.000 2.442 204 G HA2 -0.319 3.646 3.960 0.008 0.000 0.219 204 G HA3 -0.319 3.646 3.960 0.008 0.000 0.219 204 G C 1.586 176.557 174.900 0.119 0.000 1.141 204 G CA 1.401 46.660 45.100 0.265 0.000 0.763 204 G HN 0.365 nan 8.290 nan 0.000 0.554 205 C N 0.607 119.943 119.300 0.061 0.000 2.435 205 C HA 0.145 4.610 4.460 0.008 0.000 0.279 205 C C 3.181 178.166 174.990 -0.008 0.000 1.321 205 C CA 0.578 59.606 59.018 0.016 0.000 1.752 205 C CB -0.987 26.759 27.740 0.010 0.000 1.959 205 C HN 0.514 nan 8.230 nan 0.000 0.500 206 G N 0.167 108.928 108.800 -0.066 0.000 2.394 206 G HA2 -0.110 3.855 3.960 0.008 0.000 0.215 206 G HA3 -0.110 3.855 3.960 0.008 0.000 0.215 206 G C 1.677 176.487 174.900 -0.151 0.000 1.165 206 G CA 1.143 46.153 45.100 -0.149 0.000 0.784 206 G HN 0.373 nan 8.290 nan 0.000 0.535 207 V N 1.324 121.130 119.914 -0.179 0.000 2.287 207 V HA -0.188 3.937 4.120 0.008 0.000 0.248 207 V C 2.791 178.933 176.094 0.080 0.000 1.053 207 V CA 1.602 63.858 62.300 -0.072 0.000 1.027 207 V CB -0.426 31.421 31.823 0.039 0.000 0.646 207 V HN 0.391 nan 8.190 nan 0.000 0.447 208 I N -0.660 119.977 120.570 0.112 0.000 2.163 208 I HA -0.266 3.909 4.170 0.008 0.000 0.243 208 I C 2.433 178.580 176.117 0.050 0.000 1.085 208 I CA 1.419 62.768 61.300 0.082 0.000 1.347 208 I CB -0.427 37.596 38.000 0.039 0.000 1.044 208 I HN 0.308 nan 8.210 nan 0.000 0.408 209 L N 0.486 121.735 121.223 0.043 0.000 2.012 209 L HA -0.258 4.087 4.340 0.008 0.000 0.210 209 L C 2.317 179.206 176.870 0.031 0.000 1.073 209 L CA 1.854 56.713 54.840 0.031 0.000 0.748 209 L CB -0.954 41.098 42.059 -0.012 0.000 0.891 209 L HN 0.120 nan 8.230 nan 0.000 0.431 210 F N -0.153 119.756 119.950 -0.068 0.000 2.120 210 F HA -0.275 4.257 4.527 0.008 0.000 0.300 210 F C 2.255 178.016 175.800 -0.065 0.000 1.095 210 F CA 1.984 59.999 58.000 0.026 0.000 1.249 210 F CB -0.230 38.705 39.000 -0.108 0.000 0.995 210 F HN 0.100 nan 8.300 nan 0.000 0.480 211 I N -0.422 120.210 120.570 0.103 0.000 2.202 211 I HA -0.321 3.854 4.170 0.008 0.000 0.242 211 I C 2.307 178.320 176.117 -0.172 0.000 1.091 211 I CA 1.111 62.324 61.300 -0.145 0.000 1.368 211 I CB -0.550 37.240 38.000 -0.349 0.000 1.058 211 I HN 0.100 nan 8.210 nan 0.000 0.410 212 L N 0.091 121.272 121.223 -0.069 0.000 2.127 212 L HA -0.220 4.125 4.340 0.008 0.000 0.211 212 L C 2.358 179.240 176.870 0.020 0.000 1.089 212 L CA 1.327 56.194 54.840 0.044 0.000 0.757 212 L CB -0.431 41.722 42.059 0.157 0.000 0.899 212 L HN 0.319 nan 8.230 nan 0.000 0.434 213 L N -1.416 119.679 121.223 -0.212 0.000 2.249 213 L HA -0.031 4.314 4.340 0.008 0.000 0.207 213 L C 2.441 178.882 176.870 -0.715 0.000 1.090 213 L CA 1.103 55.658 54.840 -0.475 0.000 0.802 213 L CB -0.123 41.487 42.059 -0.748 0.000 0.947 213 L HN 0.319 nan 8.230 nan 0.000 0.453 214 S N -2.039 113.236 115.700 -0.707 0.000 2.575 214 S HA 0.243 4.718 4.470 0.008 0.000 0.230 214 S C 1.526 175.947 174.600 -0.298 0.000 1.062 214 S CA 0.488 58.290 58.200 -0.663 0.000 0.913 214 S CB 1.091 63.825 63.200 -0.777 0.000 0.837 214 S HN 0.380 nan 8.310 nan 0.000 0.487 215 G N 0.692 109.346 108.800 -0.243 0.000 2.179 215 G HA2 -0.250 3.715 3.960 0.008 0.000 0.260 215 G HA3 -0.250 3.715 3.960 0.008 0.000 0.260 215 G C 0.158 174.938 174.900 -0.200 0.000 0.977 215 G CA 0.079 45.042 45.100 -0.228 0.000 0.641 215 G HN 0.745 nan 8.290 nan 0.000 0.533 216 C N 0.475 119.728 119.300 -0.078 0.000 2.397 216 C HA 0.770 5.235 4.460 0.008 0.000 0.343 216 C C 0.868 175.879 174.990 0.035 0.000 1.188 216 C CA -1.054 57.973 59.018 0.015 0.000 1.992 216 C CB 1.123 28.957 27.740 0.156 0.000 2.358 216 C HN 0.428 nan 8.230 nan 0.000 0.518 217 L N 3.819 124.985 121.223 -0.096 0.000 2.305 217 L HA 0.257 4.602 4.340 0.008 0.000 0.281 217 L C -1.002 175.644 176.870 -0.373 0.000 1.085 217 L CA -0.978 53.749 54.840 -0.187 0.000 0.813 217 L CB 0.966 42.967 42.059 -0.097 0.000 1.157 217 L HN 0.564 nan 8.230 nan 0.000 0.436 218 P HA -0.119 nan 4.420 nan 0.000 0.217 218 P C -0.170 176.591 177.300 -0.898 0.000 1.150 218 P CA 1.291 63.503 63.100 -1.481 0.000 0.832 218 P CB 0.161 30.547 31.700 -2.191 0.000 0.787 219 F N 0.114 120.011 119.950 -0.089 0.000 2.493 219 F HA 0.458 4.989 4.527 0.008 0.000 0.329 219 F C 0.289 176.209 175.800 0.200 0.000 1.126 219 F CA -1.209 56.822 58.000 0.052 0.000 0.937 219 F CB 1.167 40.180 39.000 0.022 0.000 1.146 219 F HN -0.063 nan 8.300 nan 0.000 0.442 220 Y N -0.103 120.291 120.300 0.156 0.000 2.677 220 Y HA 0.955 5.509 4.550 0.008 0.000 0.334 220 Y C 0.032 175.985 175.900 0.088 0.000 1.154 220 Y CA -1.681 56.511 58.100 0.153 0.000 1.070 220 Y CB 1.635 40.144 38.460 0.082 0.000 1.294 220 Y HN 1.003 nan 8.280 nan 0.000 0.475 221 G N 0.236 109.125 108.800 0.149 0.000 2.525 221 G HA2 0.257 4.222 3.960 0.008 0.000 0.685 221 G HA3 0.257 4.222 3.960 0.008 0.000 0.685 221 G C -0.585 174.282 174.900 -0.055 0.000 1.290 221 G CA -0.647 44.453 45.100 -0.001 0.000 0.915 221 G HN 1.448 nan 8.290 nan 0.000 0.548 222 T N -0.816 113.692 114.554 -0.077 0.000 2.932 222 T HA 0.373 4.728 4.350 0.008 0.000 0.312 222 T C 1.541 176.108 174.700 -0.223 0.000 1.071 222 T CA 0.895 62.925 62.100 -0.117 0.000 1.128 222 T CB 1.361 70.183 68.868 -0.077 0.000 0.984 222 T HN 0.853 nan 8.240 nan 0.000 0.549 223 K N 0.733 120.951 120.400 -0.303 0.000 2.090 223 K HA -0.296 4.029 4.320 0.008 0.000 0.218 223 K C 2.312 178.645 176.600 -0.445 0.000 1.055 223 K CA 2.361 58.328 56.287 -0.535 0.000 0.941 223 K CB -0.226 32.037 32.500 -0.396 0.000 0.722 223 K HN 0.903 nan 8.250 nan 0.000 0.458 224 E N 0.480 120.571 120.200 -0.182 0.000 2.077 224 E HA -0.247 4.109 4.350 0.008 0.000 0.193 224 E C 2.148 178.715 176.600 -0.055 0.000 0.989 224 E CA 1.099 57.466 56.400 -0.056 0.000 0.800 224 E CB 0.028 29.710 29.700 -0.030 0.000 0.746 224 E HN 0.187 nan 8.360 nan 0.000 0.452 225 R N 0.800 121.240 120.500 -0.100 0.000 2.100 225 R HA -0.032 4.313 4.340 0.008 0.000 0.220 225 R C 2.586 178.818 176.300 -0.114 0.000 1.091 225 R CA 0.338 56.383 56.100 -0.093 0.000 0.986 225 R CB -0.475 29.765 30.300 -0.100 0.000 0.888 225 R HN 0.309 nan 8.270 nan 0.000 0.444 226 L N 0.619 121.727 121.223 -0.191 0.000 1.989 226 L HA -0.199 4.146 4.340 0.008 0.000 0.211 226 L C 1.931 178.738 176.870 -0.105 0.000 1.071 226 L CA 1.928 56.641 54.840 -0.212 0.000 0.749 226 L CB -0.956 40.849 42.059 -0.424 0.000 0.890 226 L HN 0.197 nan 8.230 nan 0.000 0.431 227 F N 0.481 120.352 119.950 -0.132 0.000 2.171 227 F HA -0.224 4.308 4.527 0.008 0.000 0.300 227 F C 2.607 178.323 175.800 -0.141 0.000 1.090 227 F CA 0.809 58.719 58.000 -0.150 0.000 1.293 227 F CB -0.056 38.865 39.000 -0.131 0.000 1.013 227 F HN 0.256 nan 8.300 nan 0.000 0.486 228 E N 0.231 120.478 120.200 0.077 0.000 2.085 228 E HA -0.185 4.170 4.350 0.008 0.000 0.194 228 E C 2.516 179.118 176.600 0.004 0.000 0.994 228 E CA 1.014 57.424 56.400 0.017 0.000 0.801 228 E CB -0.507 29.194 29.700 0.001 0.000 0.743 228 E HN 0.471 nan 8.360 nan 0.000 0.453 229 G N 1.341 110.150 108.800 0.016 0.000 2.421 229 G HA2 -0.243 3.722 3.960 0.008 0.000 0.216 229 G HA3 -0.243 3.722 3.960 0.008 0.000 0.216 229 G C 1.611 176.492 174.900 -0.030 0.000 1.171 229 G CA 0.667 45.824 45.100 0.096 0.000 0.775 229 G HN 0.119 nan 8.290 nan 0.000 0.543 230 I N 0.556 120.953 120.570 -0.288 0.000 2.179 230 I HA -0.152 4.023 4.170 0.008 0.000 0.242 230 I C 2.659 178.596 176.117 -0.299 0.000 1.088 230 I CA 0.859 61.824 61.300 -0.560 0.000 1.357 230 I CB -0.201 37.564 38.000 -0.392 0.000 1.051 230 I HN 0.131 nan 8.210 nan 0.000 0.409 231 I N 0.377 120.840 120.570 -0.178 0.000 2.264 231 I HA -0.282 3.893 4.170 0.008 0.000 0.248 231 I C 2.276 178.350 176.117 -0.070 0.000 1.111 231 I CA 1.383 62.599 61.300 -0.140 0.000 1.382 231 I CB -0.191 37.748 38.000 -0.103 0.000 1.060 231 I HN 0.121 nan 8.210 nan 0.000 0.418 232 K N 0.476 120.866 120.400 -0.017 0.000 2.314 232 K HA 0.141 4.466 4.320 0.008 0.000 0.198 232 K C 1.201 177.867 176.600 0.110 0.000 1.045 232 K CA 0.793 57.102 56.287 0.036 0.000 0.988 232 K CB -0.219 32.306 32.500 0.042 0.000 0.783 232 K HN 0.331 nan 8.250 nan 0.000 0.484 233 G N 1.355 110.267 108.800 0.186 0.000 2.179 233 G HA2 -0.277 3.688 3.960 0.008 0.000 0.257 233 G HA3 -0.277 3.688 3.960 0.008 0.000 0.257 233 G C -0.491 174.706 174.900 0.495 0.000 1.010 233 G CA 0.095 45.459 45.100 0.440 0.000 0.736 233 G HN 0.110 nan 8.290 nan 0.000 0.513 234 K N 0.290 120.925 120.400 0.391 0.000 2.292 234 K HA 0.437 4.762 4.320 0.008 0.000 0.290 234 K C -0.018 176.720 176.600 0.230 0.000 1.083 234 K CA -0.164 56.238 56.287 0.193 0.000 0.918 234 K CB 0.391 32.953 32.500 0.104 0.000 1.089 234 K HN 0.680 nan 8.250 nan 0.000 0.473 235 Y N 0.151 120.429 120.300 -0.036 0.000 2.581 235 Y HA 0.549 5.104 4.550 0.009 0.000 0.345 235 Y C -0.889 174.926 175.900 -0.143 0.000 1.036 235 Y CA -1.405 56.550 58.100 -0.243 0.000 1.042 235 Y CB 1.414 39.465 38.460 -0.681 0.000 1.289 235 Y HN 0.175 nan 8.280 nan 0.000 0.471 236 K N 3.352 123.773 120.400 0.035 0.000 2.397 236 K HA 0.443 4.768 4.320 0.008 0.000 0.253 236 K C -1.403 175.240 176.600 0.072 0.000 0.932 236 K CA -0.861 55.419 56.287 -0.011 0.000 0.795 236 K CB 2.401 34.904 32.500 0.004 0.000 1.159 236 K HN 0.932 nan 8.250 nan 0.000 0.424 237 M N 2.949 122.448 119.600 -0.168 0.000 2.319 237 M HA 0.133 4.619 4.480 0.008 0.000 0.343 237 M C -0.219 175.998 176.300 -0.138 0.000 1.364 237 M CA -0.284 54.656 55.300 -0.600 0.000 1.292 237 M CB -0.006 31.893 32.600 -1.169 0.000 1.432 237 M HN 0.363 nan 8.290 nan 0.000 0.448 238 N N 4.623 123.430 118.700 0.179 0.000 2.411 238 N HA 0.014 4.759 4.740 0.008 0.000 0.261 238 N C -1.752 173.909 175.510 0.252 0.000 1.248 238 N CA -0.624 52.553 53.050 0.211 0.000 0.885 238 N CB 0.813 39.426 38.487 0.209 0.000 1.062 238 N HN 0.321 nan 8.380 nan 0.000 0.471 239 P HA -0.120 nan 4.420 nan 0.000 0.218 239 P C 1.387 178.745 177.300 0.097 0.000 1.148 239 P CA 0.947 64.108 63.100 0.102 0.000 0.822 239 P CB 0.297 32.024 31.700 0.046 0.000 0.784 240 R N -0.238 120.321 120.500 0.098 0.000 2.117 240 R HA -0.231 4.114 4.340 0.008 0.000 0.243 240 R C 1.782 178.156 176.300 0.124 0.000 1.143 240 R CA 1.903 58.059 56.100 0.094 0.000 0.968 240 R CB -0.092 30.250 30.300 0.070 0.000 0.863 240 R HN 0.216 nan 8.270 nan 0.000 0.444 241 Q N -2.062 117.789 119.800 0.086 0.000 2.387 241 Q HA -0.007 4.338 4.340 0.008 0.000 0.208 241 Q C 1.463 177.424 176.000 -0.065 0.000 0.935 241 Q CA 1.083 56.865 55.803 -0.035 0.000 0.891 241 Q CB -0.210 28.381 28.738 -0.244 0.000 1.007 241 Q HN 0.322 nan 8.270 nan 0.000 0.548 242 W N 1.157 122.431 121.300 -0.045 0.000 2.595 242 W HA -0.039 4.626 4.660 0.008 0.000 0.257 242 W C 2.196 178.667 176.519 -0.080 0.000 1.267 242 W CA 1.127 58.413 57.345 -0.099 0.000 1.300 242 W CB -0.088 29.285 29.460 -0.146 0.000 1.120 242 W HN 0.204 nan 8.180 nan 0.000 0.618 243 S N -1.096 114.653 115.700 0.082 0.000 2.423 243 S HA -0.196 4.279 4.470 0.008 0.000 0.231 243 S C 1.392 175.915 174.600 -0.128 0.000 1.014 243 S CA 1.151 59.314 58.200 -0.062 0.000 0.965 243 S CB -0.739 62.355 63.200 -0.177 0.000 0.785 243 S HN 0.392 nan 8.310 nan 0.000 0.495 244 H N 0.338 119.433 119.070 0.041 0.000 2.547 244 H HA 0.399 4.961 4.556 0.009 0.000 0.266 244 H C 0.033 175.419 175.328 0.096 0.000 0.988 244 H CA 0.202 56.283 56.048 0.054 0.000 1.147 244 H CB 0.028 29.785 29.762 -0.008 0.000 1.365 244 H HN 0.441 nan 8.280 nan 0.000 0.589 245 I N 1.875 122.510 120.570 0.108 0.000 2.377 245 I HA 0.035 4.210 4.170 0.008 0.000 0.293 245 I C 0.544 176.618 176.117 -0.071 0.000 0.987 245 I CA -0.647 60.642 61.300 -0.018 0.000 1.185 245 I CB 1.566 39.476 38.000 -0.151 0.000 1.341 245 I HN 0.029 nan 8.210 nan 0.000 0.455 246 S N 3.284 118.741 115.700 -0.404 0.000 2.566 246 S HA 0.018 4.493 4.470 0.008 0.000 0.280 246 S C 0.902 175.384 174.600 -0.195 0.000 1.343 246 S CA -0.390 57.514 58.200 -0.493 0.000 1.036 246 S CB 1.194 63.815 63.200 -0.966 0.000 0.866 246 S HN 0.694 nan 8.310 nan 0.000 0.526 247 E N 1.543 121.698 120.200 -0.075 0.000 2.153 247 E HA -0.092 4.263 4.350 0.008 0.000 0.194 247 E C 2.100 178.676 176.600 -0.040 0.000 0.988 247 E CA 1.384 57.766 56.400 -0.031 0.000 0.811 247 E CB -0.520 29.191 29.700 0.018 0.000 0.746 247 E HN 0.722 nan 8.360 nan 0.000 0.466 248 S N -0.739 114.960 115.700 -0.002 0.000 2.374 248 S HA -0.229 4.246 4.470 0.008 0.000 0.227 248 S C 1.991 176.521 174.600 -0.117 0.000 1.037 248 S CA 1.512 59.764 58.200 0.087 0.000 1.024 248 S CB -0.399 62.973 63.200 0.287 0.000 0.861 248 S HN 0.421 nan 8.310 nan 0.000 0.456 249 A N 0.916 123.415 122.820 -0.534 0.000 1.898 249 A HA -0.011 4.314 4.320 0.008 0.000 0.216 249 A C 2.117 179.353 177.584 -0.580 0.000 1.181 249 A CA 1.490 52.832 52.037 -1.158 0.000 0.620 249 A CB -0.506 17.674 19.000 -1.366 0.000 0.819 249 A HN 0.608 nan 8.150 nan 0.000 0.442 250 K N -0.476 119.759 120.400 -0.275 0.000 2.097 250 K HA -0.176 4.149 4.320 0.008 0.000 0.206 250 K C 1.776 178.288 176.600 -0.145 0.000 1.049 250 K CA 1.454 57.650 56.287 -0.151 0.000 0.933 250 K CB -0.205 32.240 32.500 -0.092 0.000 0.717 250 K HN 0.552 nan 8.250 nan 0.000 0.442 251 D N 1.086 121.427 120.400 -0.098 0.000 2.123 251 D HA -0.170 4.475 4.640 0.008 0.000 0.196 251 D C 1.731 177.998 176.300 -0.054 0.000 0.992 251 D CA 0.859 54.852 54.000 -0.012 0.000 0.833 251 D CB 0.045 40.907 40.800 0.104 0.000 0.954 251 D HN 0.059 nan 8.370 nan 0.000 0.455 252 L N -0.196 120.876 121.223 -0.252 0.000 2.027 252 L HA -0.125 4.220 4.340 0.008 0.000 0.206 252 L C 2.338 179.064 176.870 -0.242 0.000 1.074 252 L CA 0.853 55.431 54.840 -0.438 0.000 0.745 252 L CB -0.323 41.271 42.059 -0.775 0.000 0.898 252 L HN 0.047 nan 8.230 nan 0.000 0.433 253 V N 0.348 120.121 119.914 -0.235 0.000 2.252 253 V HA -0.372 3.753 4.120 0.008 0.000 0.249 253 V C 2.626 178.656 176.094 -0.106 0.000 1.056 253 V CA 2.168 64.371 62.300 -0.162 0.000 1.022 253 V CB -0.765 30.973 31.823 -0.143 0.000 0.641 253 V HN 0.494 nan 8.190 nan 0.000 0.445 254 R N -0.360 120.117 120.500 -0.039 0.000 2.103 254 R HA -0.195 4.150 4.340 0.008 0.000 0.242 254 R C 2.504 178.838 176.300 0.056 0.000 1.142 254 R CA 1.846 57.985 56.100 0.065 0.000 0.960 254 R CB -0.398 29.934 30.300 0.054 0.000 0.858 254 R HN 0.513 nan 8.270 nan 0.000 0.439 255 R N -0.030 120.483 120.500 0.022 0.000 2.115 255 R HA 0.028 4.373 4.340 0.008 0.000 0.226 255 R C 2.246 178.580 176.300 0.057 0.000 1.100 255 R CA 1.228 57.360 56.100 0.053 0.000 0.980 255 R CB -0.076 30.259 30.300 0.059 0.000 0.875 255 R HN 0.226 nan 8.270 nan 0.000 0.445 256 M N 0.218 119.819 119.600 0.001 0.000 2.349 256 M HA -0.032 4.453 4.480 0.008 0.000 0.266 256 M C 1.027 177.314 176.300 -0.022 0.000 1.076 256 M CA 1.173 56.475 55.300 0.002 0.000 1.126 256 M CB 0.236 32.804 32.600 -0.054 0.000 1.392 256 M HN 0.058 nan 8.290 nan 0.000 0.440 257 L N 0.525 121.689 121.223 -0.098 0.000 2.978 257 L HA 0.279 4.625 4.340 0.008 0.000 0.239 257 L C -0.076 176.933 176.870 0.231 0.000 1.293 257 L CA -0.549 54.148 54.840 -0.239 0.000 1.085 257 L CB -0.116 41.619 42.059 -0.539 0.000 1.432 257 L HN 0.260 nan 8.230 nan 0.000 0.512 258 M N 0.369 120.150 119.600 0.302 0.000 2.228 258 M HA 0.066 4.551 4.480 0.008 0.000 0.351 258 M C 1.304 177.850 176.300 0.410 0.000 1.233 258 M CA 0.242 55.727 55.300 0.309 0.000 1.129 258 M CB 1.660 34.382 32.600 0.203 0.000 1.604 258 M HN 0.300 nan 8.290 nan 0.000 0.457 259 L N 1.039 122.443 121.223 0.302 0.000 1.976 259 L HA -0.142 4.203 4.340 0.008 0.000 0.209 259 L C 0.972 177.877 176.870 0.059 0.000 1.071 259 L CA 1.165 56.103 54.840 0.164 0.000 0.746 259 L CB -0.314 41.809 42.059 0.106 0.000 0.890 259 L HN 0.677 nan 8.230 nan 0.000 0.432 260 D N 0.585 121.027 120.400 0.069 0.000 2.382 260 D HA 0.000 4.645 4.640 0.008 0.000 0.259 260 D C -1.522 174.814 176.300 0.061 0.000 1.224 260 D CA -1.827 52.197 54.000 0.041 0.000 0.894 260 D CB 1.226 42.052 40.800 0.042 0.000 1.127 260 D HN 0.030 nan 8.370 nan 0.000 0.487 261 P HA -0.110 nan 4.420 nan 0.000 0.222 261 P C 0.911 178.252 177.300 0.069 0.000 1.147 261 P CA 0.679 63.815 63.100 0.060 0.000 0.790 261 P CB 0.213 31.931 31.700 0.030 0.000 0.780 262 A N 0.654 123.505 122.820 0.051 0.000 1.969 262 A HA -0.151 4.174 4.320 0.008 0.000 0.218 262 A C 2.120 179.741 177.584 0.061 0.000 1.169 262 A CA 1.311 53.377 52.037 0.050 0.000 0.635 262 A CB -0.931 18.090 19.000 0.034 0.000 0.810 262 A HN 0.199 nan 8.150 nan 0.000 0.445 263 E N -0.783 119.458 120.200 0.069 0.000 2.250 263 E HA 0.012 4.367 4.350 0.008 0.000 0.192 263 E C 1.065 177.723 176.600 0.097 0.000 0.986 263 E CA -0.355 56.090 56.400 0.076 0.000 0.849 263 E CB 0.032 29.775 29.700 0.073 0.000 0.797 263 E HN 0.466 nan 8.360 nan 0.000 0.482 264 R N 1.881 122.452 120.500 0.117 0.000 2.640 264 R HA 0.043 4.388 4.340 0.008 0.000 0.270 264 R C 0.153 176.533 176.300 0.134 0.000 1.024 264 R CA -0.072 56.115 56.100 0.145 0.000 1.085 264 R CB 0.301 30.712 30.300 0.186 0.000 0.963 264 R HN 0.078 nan 8.270 nan 0.000 0.426 265 I N 3.501 124.149 120.570 0.130 0.000 2.815 265 I HA -0.088 4.087 4.170 0.008 0.000 0.291 265 I C 0.665 176.870 176.117 0.147 0.000 1.209 265 I CA 0.604 61.981 61.300 0.127 0.000 1.431 265 I CB 0.779 38.846 38.000 0.111 0.000 1.351 265 I HN 0.804 nan 8.210 nan 0.000 0.585 266 T N 3.388 118.042 114.554 0.167 0.000 2.847 266 T HA 0.207 4.562 4.350 0.008 0.000 0.279 266 T C 1.185 175.986 174.700 0.168 0.000 0.984 266 T CA -0.823 61.404 62.100 0.213 0.000 0.988 266 T CB 1.606 70.655 68.868 0.301 0.000 1.040 266 T HN 0.400 nan 8.240 nan 0.000 0.528 267 V N 1.136 121.119 119.914 0.116 0.000 2.407 267 V HA -0.146 3.979 4.120 0.008 0.000 0.248 267 V C 2.208 178.234 176.094 -0.113 0.000 1.055 267 V CA 1.674 63.929 62.300 -0.075 0.000 1.049 267 V CB -1.285 30.371 31.823 -0.278 0.000 0.662 267 V HN 0.910 nan 8.190 nan 0.000 0.455 268 Y N 0.800 121.163 120.300 0.104 0.000 2.200 268 Y HA -0.178 4.377 4.550 0.009 0.000 0.290 268 Y C 2.551 178.502 175.900 0.085 0.000 1.137 268 Y CA 1.645 59.799 58.100 0.089 0.000 1.163 268 Y CB -0.447 38.067 38.460 0.089 0.000 0.988 268 Y HN 0.299 nan 8.280 nan 0.000 0.518 269 E N 0.077 120.424 120.200 0.245 0.000 2.072 269 E HA -0.152 4.203 4.350 0.008 0.000 0.191 269 E C 2.443 179.136 176.600 0.156 0.000 0.985 269 E CA 0.817 57.322 56.400 0.174 0.000 0.801 269 E CB -0.301 29.494 29.700 0.158 0.000 0.750 269 E HN 0.452 nan 8.360 nan 0.000 0.452 270 A N 1.289 124.189 122.820 0.133 0.000 1.908 270 A HA -0.175 4.150 4.320 0.008 0.000 0.218 270 A C 2.168 179.827 177.584 0.125 0.000 1.181 270 A CA 1.160 53.266 52.037 0.114 0.000 0.627 270 A CB -0.640 18.398 19.000 0.063 0.000 0.818 270 A HN 0.153 nan 8.150 nan 0.000 0.445 271 L N -0.935 120.344 121.223 0.093 0.000 2.291 271 L HA -0.098 4.248 4.340 0.008 0.000 0.214 271 L C 2.078 179.009 176.870 0.102 0.000 1.120 271 L CA 1.135 56.025 54.840 0.084 0.000 0.799 271 L CB -0.362 41.729 42.059 0.053 0.000 0.925 271 L HN 0.403 nan 8.230 nan 0.000 0.446 272 N N -1.509 117.261 118.700 0.117 0.000 2.412 272 N HA -0.107 4.638 4.740 0.008 0.000 0.184 272 N C 0.694 176.251 175.510 0.079 0.000 1.101 272 N CA 0.046 53.151 53.050 0.091 0.000 0.881 272 N CB 0.071 38.611 38.487 0.088 0.000 0.969 272 N HN 0.187 nan 8.380 nan 0.000 0.459 273 H N 0.618 119.706 119.070 0.030 0.000 2.886 273 H HA 0.042 4.603 4.556 0.009 0.000 0.329 273 H C -1.650 173.664 175.328 -0.024 0.000 1.044 273 H CA -1.170 54.886 56.048 0.013 0.000 1.456 273 H CB 1.353 31.151 29.762 0.060 0.000 1.464 273 H HN 0.081 nan 8.280 nan 0.000 0.573 274 P HA -0.194 nan 4.420 nan 0.000 0.216 274 P C 1.388 178.649 177.300 -0.064 0.000 1.154 274 P CA 1.386 64.239 63.100 -0.411 0.000 0.865 274 P CB -0.188 30.868 31.700 -1.073 0.000 0.789 275 W N -0.094 121.268 121.300 0.104 0.000 2.342 275 W HA -0.126 4.539 4.660 0.008 0.000 0.297 275 W C 1.900 178.475 176.519 0.094 0.000 1.213 275 W CA 1.485 58.921 57.345 0.151 0.000 1.251 275 W CB -0.643 28.912 29.460 0.159 0.000 1.136 275 W HN -0.154 nan 8.180 nan 0.000 0.526 276 L N -0.385 120.950 121.223 0.186 0.000 2.221 276 L HA 0.002 4.347 4.340 0.008 0.000 0.202 276 L C 2.298 179.158 176.870 -0.016 0.000 1.074 276 L CA 1.027 55.868 54.840 0.002 0.000 0.795 276 L CB -0.898 41.223 42.059 0.103 0.000 0.960 276 L HN -0.273 nan 8.230 nan 0.000 0.458 277 K N 1.574 121.995 120.400 0.035 0.000 2.211 277 K HA -0.121 4.204 4.320 0.008 0.000 0.203 277 K C 0.312 176.919 176.600 0.010 0.000 1.050 277 K CA 1.086 57.385 56.287 0.021 0.000 0.945 277 K CB 0.223 32.737 32.500 0.024 0.000 0.732 277 K HN 0.453 nan 8.250 nan 0.000 0.451 278 E N -0.327 119.884 120.200 0.017 0.000 3.544 278 E HA 0.081 4.436 4.350 0.008 0.000 0.264 278 E C 0.027 176.684 176.600 0.095 0.000 1.225 278 E CA -0.419 56.024 56.400 0.072 0.000 1.045 278 E CB 0.447 30.242 29.700 0.159 0.000 1.338 278 E HN 0.233 nan 8.360 nan 0.000 0.395 279 R N 0.845 121.306 120.500 -0.066 0.000 2.189 279 R HA -0.112 4.233 4.340 0.008 0.000 0.223 279 R C 1.285 177.527 176.300 -0.097 0.000 1.092 279 R CA 1.094 57.084 56.100 -0.183 0.000 0.989 279 R CB -0.109 29.964 30.300 -0.378 0.000 0.876 279 R HN 0.217 nan 8.270 nan 0.000 0.457 280 D N 1.371 121.735 120.400 -0.061 0.000 2.158 280 D HA -0.223 4.422 4.640 0.008 0.000 0.197 280 D C 1.854 178.133 176.300 -0.035 0.000 0.995 280 D CA 1.386 55.355 54.000 -0.051 0.000 0.846 280 D CB 0.127 40.901 40.800 -0.043 0.000 0.941 280 D HN 0.362 nan 8.370 nan 0.000 0.456 281 R N -1.759 118.733 120.500 -0.013 0.000 2.254 281 R HA 0.005 4.350 4.340 0.008 0.000 0.193 281 R C 1.370 177.515 176.300 -0.257 0.000 0.929 281 R CA 0.519 56.529 56.100 -0.150 0.000 1.038 281 R CB 0.079 30.247 30.300 -0.220 0.000 1.009 281 R HN 0.132 nan 8.270 nan 0.000 0.512 282 Y N -0.857 119.466 120.300 0.038 0.000 2.483 282 Y HA 0.494 5.050 4.550 0.008 0.000 0.258 282 Y C 0.382 176.363 175.900 0.136 0.000 1.083 282 Y CA -0.098 58.066 58.100 0.107 0.000 1.283 282 Y CB 0.768 39.311 38.460 0.137 0.000 1.178 282 Y HN 0.038 nan 8.280 nan 0.000 0.515 283 A N 0.235 123.116 122.820 0.102 0.000 2.289 283 A HA 0.364 4.689 4.320 0.008 0.000 0.298 283 A C -0.817 176.871 177.584 0.174 0.000 1.208 283 A CA -0.430 51.625 52.037 0.029 0.000 0.845 283 A CB -0.288 18.460 19.000 -0.419 0.000 1.125 283 A HN 0.373 nan 8.150 nan 0.000 0.517 284 Y N 1.163 121.526 120.300 0.106 0.000 2.480 284 Y HA 0.035 4.590 4.550 0.008 0.000 0.338 284 Y C 1.095 176.982 175.900 -0.022 0.000 1.220 284 Y CA -0.023 58.100 58.100 0.038 0.000 1.430 284 Y CB 0.936 39.428 38.460 0.054 0.000 1.311 284 Y HN 0.701 nan 8.280 nan 0.000 0.575 285 K N 3.083 123.553 120.400 0.116 0.000 2.414 285 K HA 0.213 4.538 4.320 0.008 0.000 0.204 285 K C -0.420 176.192 176.600 0.019 0.000 1.026 285 K CA -0.159 56.143 56.287 0.025 0.000 1.108 285 K CB 0.178 32.674 32.500 -0.007 0.000 0.855 285 K HN 0.468 nan 8.250 nan 0.000 0.517 286 I N -1.616 118.976 120.570 0.036 0.000 2.472 286 I HA 0.258 4.433 4.170 0.008 0.000 0.290 286 I C 0.328 176.476 176.117 0.052 0.000 1.016 286 I CA -0.953 60.368 61.300 0.035 0.000 1.348 286 I CB 0.488 38.495 38.000 0.011 0.000 1.417 286 I HN -0.027 nan 8.210 nan 0.000 0.521 287 H N 5.674 124.735 119.070 -0.014 0.000 2.972 287 H HA 0.288 4.849 4.556 0.008 0.000 0.343 287 H C -0.879 174.437 175.328 -0.020 0.000 1.054 287 H CA 0.252 56.300 56.048 0.001 0.000 1.412 287 H CB 0.664 30.436 29.762 0.017 0.000 1.385 287 H HN 0.637 nan 8.280 nan 0.000 0.600 288 L N 8.563 129.431 121.223 -0.592 0.000 2.506 288 L HA 0.236 4.581 4.340 0.008 0.000 0.247 288 L C -1.583 174.981 176.870 -0.509 0.000 1.141 288 L CA -1.498 53.088 54.840 -0.423 0.000 0.973 288 L CB 1.557 43.486 42.059 -0.217 0.000 1.319 288 L HN 0.673 nan 8.230 nan 0.000 0.455 289 P HA -0.122 nan 4.420 nan 0.000 0.221 289 P C 0.934 178.139 177.300 -0.159 0.000 1.150 289 P CA 1.008 63.969 63.100 -0.232 0.000 0.800 289 P CB 0.535 32.198 31.700 -0.061 0.000 0.787 290 E N -0.078 120.000 120.200 -0.203 0.000 2.051 290 E HA -0.097 4.258 4.350 0.008 0.000 0.192 290 E C 2.036 178.558 176.600 -0.129 0.000 0.991 290 E CA 1.444 57.757 56.400 -0.146 0.000 0.799 290 E CB -1.246 28.362 29.700 -0.154 0.000 0.748 290 E HN 0.257 nan 8.360 nan 0.000 0.449 291 T N 1.493 115.953 114.554 -0.156 0.000 2.708 291 T HA -0.094 4.261 4.350 0.008 0.000 0.266 291 T C 2.208 176.840 174.700 -0.115 0.000 1.037 291 T CA 1.222 63.239 62.100 -0.138 0.000 1.146 291 T CB -0.299 68.512 68.868 -0.094 0.000 0.865 291 T HN -0.046 nan 8.240 nan 0.000 0.435 292 V N 1.820 121.669 119.914 -0.108 0.000 2.287 292 V HA -0.155 3.970 4.120 0.008 0.000 0.248 292 V C 2.654 178.706 176.094 -0.069 0.000 1.053 292 V CA 1.631 63.868 62.300 -0.105 0.000 1.027 292 V CB -0.533 31.261 31.823 -0.049 0.000 0.646 292 V HN 0.398 nan 8.190 nan 0.000 0.447 293 E N -0.369 119.799 120.200 -0.054 0.000 2.204 293 E HA -0.169 4.186 4.350 0.008 0.000 0.194 293 E C 2.305 178.887 176.600 -0.030 0.000 0.989 293 E CA 0.817 57.197 56.400 -0.032 0.000 0.824 293 E CB -0.294 29.391 29.700 -0.026 0.000 0.756 293 E HN 0.589 nan 8.360 nan 0.000 0.477 294 Q N 0.066 119.838 119.800 -0.047 0.000 2.137 294 Q HA 0.040 4.385 4.340 0.008 0.000 0.198 294 Q C 2.490 178.482 176.000 -0.013 0.000 0.960 294 Q CA 0.454 56.235 55.803 -0.036 0.000 0.847 294 Q CB -0.197 28.504 28.738 -0.062 0.000 0.915 294 Q HN 0.329 nan 8.270 nan 0.000 0.448 295 L N 0.363 121.557 121.223 -0.048 0.000 2.083 295 L HA -0.152 4.193 4.340 0.008 0.000 0.209 295 L C 2.724 179.607 176.870 0.022 0.000 1.083 295 L CA 0.958 55.786 54.840 -0.020 0.000 0.752 295 L CB -0.297 41.690 42.059 -0.119 0.000 0.899 295 L HN 0.192 nan 8.230 nan 0.000 0.433 296 R N 0.495 120.989 120.500 -0.010 0.000 2.091 296 R HA -0.205 4.140 4.340 0.008 0.000 0.238 296 R C 2.243 178.546 176.300 0.005 0.000 1.136 296 R CA 1.613 57.710 56.100 -0.004 0.000 0.959 296 R CB 0.013 30.314 30.300 0.002 0.000 0.856 296 R HN 0.297 nan 8.270 nan 0.000 0.437 297 K N -0.643 119.768 120.400 0.019 0.000 2.103 297 K HA -0.143 4.182 4.320 0.008 0.000 0.204 297 K C 1.872 178.490 176.600 0.031 0.000 1.052 297 K CA 1.303 57.602 56.287 0.019 0.000 0.945 297 K CB -0.243 32.268 32.500 0.018 0.000 0.722 297 K HN 0.140 nan 8.250 nan 0.000 0.443 298 F N 2.758 122.648 119.950 -0.100 0.000 2.134 298 F HA -0.183 4.350 4.527 0.009 0.000 0.299 298 F C 1.645 177.351 175.800 -0.156 0.000 1.097 298 F CA 1.401 59.329 58.000 -0.120 0.000 1.264 298 F CB -0.148 38.776 39.000 -0.127 0.000 1.001 298 F HN 0.003 nan 8.300 nan 0.000 0.479 299 N N 0.921 119.480 118.700 -0.234 0.000 2.142 299 N HA -0.122 4.623 4.740 0.008 0.000 0.186 299 N C 2.063 177.478 175.510 -0.160 0.000 1.023 299 N CA 1.472 54.259 53.050 -0.438 0.000 0.852 299 N CB -0.899 37.351 38.487 -0.395 0.000 0.998 299 N HN 0.429 nan 8.380 nan 0.000 0.424 300 A N 1.061 123.843 122.820 -0.063 0.000 1.902 300 A HA -0.123 4.202 4.320 0.008 0.000 0.217 300 A C 2.284 179.848 177.584 -0.034 0.000 1.181 300 A CA 1.397 53.432 52.037 -0.003 0.000 0.623 300 A CB -0.459 18.543 19.000 0.004 0.000 0.818 300 A HN 0.234 nan 8.150 nan 0.000 0.443 301 R N -0.687 119.757 120.500 -0.094 0.000 2.115 301 R HA -0.013 4.332 4.340 0.008 0.000 0.226 301 R C 2.353 178.580 176.300 -0.123 0.000 1.100 301 R CA 1.115 57.157 56.100 -0.097 0.000 0.980 301 R CB -0.139 30.099 30.300 -0.103 0.000 0.875 301 R HN 0.522 nan 8.270 nan 0.000 0.445 302 R N 0.032 120.407 120.500 -0.209 0.000 2.073 302 R HA -0.065 4.280 4.340 0.008 0.000 0.229 302 R C 2.214 178.527 176.300 0.021 0.000 1.120 302 R CA 1.081 57.092 56.100 -0.149 0.000 0.967 302 R CB -0.239 29.889 30.300 -0.286 0.000 0.862 302 R HN 0.091 nan 8.270 nan 0.000 0.436 303 K N 0.995 121.455 120.400 0.101 0.000 2.160 303 K HA -0.116 4.210 4.320 0.008 0.000 0.206 303 K C 0.627 177.254 176.600 0.045 0.000 1.047 303 K CA 1.029 57.392 56.287 0.128 0.000 0.930 303 K CB 0.013 32.607 32.500 0.157 0.000 0.720 303 K HN 0.047 nan 8.250 nan 0.000 0.450 304 L N 0.000 121.236 121.223 0.021 0.000 2.949 304 L HA 0.000 4.345 4.340 0.008 0.000 0.249 304 L CA 0.000 54.845 54.840 0.008 0.000 0.813 304 L CB 0.000 42.062 42.059 0.004 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502