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 2h07_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAA QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKEXXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL FSHVP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.047 0.000 1.280 3 N CA 0.000 53.107 53.050 0.094 0.000 0.885 3 N CB 0.000 38.571 38.487 0.141 0.000 1.341 4 I N 0.739 121.246 120.570 -0.105 0.000 2.460 4 I HA 0.610 4.780 4.170 0.000 0.000 0.298 4 I C -1.020 175.071 176.117 -0.044 0.000 0.989 4 I CA -0.240 60.941 61.300 -0.197 0.000 1.173 4 I CB 1.829 39.511 38.000 -0.530 0.000 1.338 4 I HN 0.059 nan 8.210 nan 0.000 0.456 5 K N 7.149 127.593 120.400 0.072 0.000 2.471 5 K HA 0.536 4.856 4.320 0.000 0.000 0.252 5 K C -1.190 175.475 176.600 0.107 0.000 0.938 5 K CA -0.354 55.959 56.287 0.044 0.000 0.796 5 K CB 1.966 34.572 32.500 0.178 0.000 1.161 5 K HN 0.621 nan 8.250 nan 0.000 0.425 6 I N 3.985 124.490 120.570 -0.107 0.000 2.406 6 I HA 0.564 4.734 4.170 0.000 0.000 0.290 6 I C -1.522 174.460 176.117 -0.224 0.000 0.999 6 I CA -0.736 60.557 61.300 -0.012 0.000 1.124 6 I CB 0.550 38.531 38.000 -0.032 0.000 1.289 6 I HN 0.470 nan 8.210 nan 0.000 0.441 7 F N 4.725 124.713 119.950 0.064 0.000 2.561 7 F HA 0.497 5.024 4.527 0.000 0.000 0.321 7 F C 0.281 176.107 175.800 0.043 0.000 1.065 7 F CA -0.613 57.413 58.000 0.043 0.000 0.934 7 F CB 2.156 41.178 39.000 0.037 0.000 1.215 7 F HN 0.304 nan 8.300 nan 0.000 0.471 8 S N 0.471 116.303 115.700 0.221 0.000 2.509 8 S HA 0.523 4.993 4.470 0.000 0.000 0.297 8 S C 0.988 175.669 174.600 0.134 0.000 1.118 8 S CA -0.096 58.189 58.200 0.142 0.000 1.074 8 S CB 1.284 64.541 63.200 0.095 0.000 1.038 8 S HN 0.872 nan 8.310 nan 0.000 0.498 9 G N 3.165 112.027 108.800 0.103 0.000 2.679 9 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 9 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 9 G C 0.752 175.701 174.900 0.082 0.000 1.267 9 G CA 1.320 46.467 45.100 0.080 0.000 0.799 9 G HN 1.169 nan 8.290 nan 0.000 0.606 10 S N -2.919 112.839 115.700 0.096 0.000 2.900 10 S HA 0.475 4.945 4.470 0.000 0.000 0.320 10 S C 1.237 175.887 174.600 0.085 0.000 1.130 10 S CA 0.817 59.073 58.200 0.093 0.000 0.863 10 S CB 0.912 64.179 63.200 0.112 0.000 1.295 10 S HN 0.344 nan 8.310 nan 0.000 0.596 11 S N -0.072 115.654 115.700 0.043 0.000 2.488 11 S HA -0.121 4.349 4.470 0.000 0.000 0.246 11 S C 0.726 175.287 174.600 -0.065 0.000 0.992 11 S CA 0.761 58.946 58.200 -0.025 0.000 0.963 11 S CB -1.070 62.083 63.200 -0.078 0.000 0.754 11 S HN 0.650 nan 8.310 nan 0.000 0.519 12 H N 2.164 121.246 119.070 0.020 0.000 3.332 12 H HA 0.128 4.684 4.556 -0.000 0.000 0.235 12 H C 1.307 176.647 175.328 0.019 0.000 1.633 12 H CA 0.159 56.218 56.048 0.018 0.000 1.288 12 H CB -0.054 29.719 29.762 0.017 0.000 1.547 12 H HN 0.571 nan 8.280 nan 0.000 0.622 13 Q N 0.100 119.943 119.800 0.071 0.000 2.248 13 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 13 Q C 1.506 177.539 176.000 0.056 0.000 0.984 13 Q CA 0.609 56.444 55.803 0.054 0.000 0.875 13 Q CB 0.035 28.786 28.738 0.022 0.000 0.910 13 Q HN 0.558 nan 8.270 nan 0.000 0.433 14 D N 0.956 121.395 120.400 0.065 0.000 2.587 14 D HA -0.264 4.376 4.640 0.000 0.000 0.487 14 D C 1.792 178.120 176.300 0.048 0.000 0.974 14 D CA 1.697 55.733 54.000 0.061 0.000 1.412 14 D CB -0.507 40.350 40.800 0.096 0.000 1.100 14 D HN 0.240 nan 8.370 nan 0.000 0.439 15 L N 0.286 121.541 121.223 0.053 0.000 2.012 15 L HA -0.215 4.125 4.340 0.000 0.000 0.210 15 L C 2.715 179.604 176.870 0.032 0.000 1.073 15 L CA 2.035 56.898 54.840 0.039 0.000 0.748 15 L CB -0.486 41.595 42.059 0.038 0.000 0.891 15 L HN 0.244 nan 8.230 nan 0.000 0.431 16 S N -1.238 114.486 115.700 0.040 0.000 2.419 16 S HA -0.277 4.193 4.470 0.000 0.000 0.233 16 S C 1.763 176.371 174.600 0.013 0.000 1.016 16 S CA 1.257 59.476 58.200 0.032 0.000 0.974 16 S CB -0.313 62.916 63.200 0.049 0.000 0.786 16 S HN 0.423 nan 8.310 nan 0.000 0.492 17 Q N 1.669 121.477 119.800 0.014 0.000 2.187 17 Q HA 0.129 4.469 4.340 0.000 0.000 0.199 17 Q C 1.920 177.918 176.000 -0.003 0.000 0.957 17 Q CA 1.448 57.251 55.803 0.000 0.000 0.857 17 Q CB -0.289 28.451 28.738 0.003 0.000 0.929 17 Q HN 0.646 nan 8.270 nan 0.000 0.453 18 K N -0.229 120.174 120.400 0.005 0.000 2.057 18 K HA -0.041 4.279 4.320 0.000 0.000 0.206 18 K C 2.068 178.665 176.600 -0.005 0.000 1.050 18 K CA 1.356 57.645 56.287 0.003 0.000 0.935 18 K CB -0.139 32.367 32.500 0.011 0.000 0.715 18 K HN 0.243 nan 8.250 nan 0.000 0.439 19 I N 1.211 121.778 120.570 -0.005 0.000 2.127 19 I HA -0.319 3.851 4.170 0.000 0.000 0.241 19 I C 2.558 178.654 176.117 -0.035 0.000 1.075 19 I CA 1.287 62.577 61.300 -0.018 0.000 1.334 19 I CB -0.461 37.529 38.000 -0.015 0.000 1.040 19 I HN 0.160 nan 8.210 nan 0.000 0.405 20 A N 0.613 123.411 122.820 -0.036 0.000 1.892 20 A HA -0.286 4.034 4.320 0.000 0.000 0.218 20 A C 1.968 179.525 177.584 -0.045 0.000 1.188 20 A CA 2.336 54.342 52.037 -0.052 0.000 0.631 20 A CB -0.761 18.206 19.000 -0.054 0.000 0.822 20 A HN 0.391 nan 8.150 nan 0.000 0.447 21 D N -0.448 119.933 120.400 -0.031 0.000 2.116 21 D HA -0.161 4.479 4.640 0.000 0.000 0.193 21 D C 2.114 178.400 176.300 -0.024 0.000 0.998 21 D CA 1.429 55.414 54.000 -0.024 0.000 0.836 21 D CB -0.418 40.373 40.800 -0.014 0.000 0.951 21 D HN 0.502 nan 8.370 nan 0.000 0.449 22 R N -0.000 120.487 120.500 -0.022 0.000 2.193 22 R HA 0.004 4.344 4.340 0.000 0.000 0.229 22 R C 2.059 178.341 176.300 -0.029 0.000 1.110 22 R CA 0.483 56.572 56.100 -0.019 0.000 0.988 22 R CB -0.125 30.167 30.300 -0.013 0.000 0.871 22 R HN 0.252 nan 8.270 nan 0.000 0.458 23 L N -0.663 120.534 121.223 -0.044 0.000 2.607 23 L HA 0.231 4.571 4.340 0.000 0.000 0.228 23 L C 0.943 177.783 176.870 -0.049 0.000 1.123 23 L CA 0.192 54.998 54.840 -0.056 0.000 0.890 23 L CB 0.377 42.382 42.059 -0.089 0.000 1.103 23 L HN 0.376 nan 8.230 nan 0.000 0.468 24 G N 0.984 109.760 108.800 -0.040 0.000 2.182 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 24 G C -0.154 174.720 174.900 -0.043 0.000 1.042 24 G CA 0.096 45.175 45.100 -0.035 0.000 0.775 24 G HN 0.235 nan 8.290 nan 0.000 0.501 25 L N -1.182 120.008 121.223 -0.055 0.000 2.283 25 L HA 0.735 5.075 4.340 0.000 0.000 0.259 25 L C 0.329 177.158 176.870 -0.069 0.000 1.027 25 L CA -1.241 53.558 54.840 -0.067 0.000 0.828 25 L CB 1.666 43.671 42.059 -0.090 0.000 1.380 25 L HN 0.120 nan 8.230 nan 0.000 0.425 26 E N 0.698 120.850 120.200 -0.081 0.000 2.222 26 E HA 0.500 4.850 4.350 0.000 0.000 0.267 26 E C -1.156 175.367 176.600 -0.127 0.000 0.963 26 E CA -0.891 55.460 56.400 -0.083 0.000 0.837 26 E CB 2.370 32.027 29.700 -0.071 0.000 1.183 26 E HN 0.323 nan 8.360 nan 0.000 0.403 27 L N 1.412 122.562 121.223 -0.123 0.000 2.397 27 L HA 0.201 4.541 4.340 0.000 0.000 0.271 27 L C 0.981 177.685 176.870 -0.276 0.000 1.148 27 L CA -0.226 54.504 54.840 -0.182 0.000 0.825 27 L CB 0.487 42.487 42.059 -0.098 0.000 1.117 27 L HN 0.624 nan 8.230 nan 0.000 0.456 28 G N 2.489 110.927 108.800 -0.602 0.000 2.554 28 G HA2 0.076 4.036 3.960 0.000 0.000 0.238 28 G HA3 0.076 4.036 3.960 0.000 0.000 0.238 28 G C -0.230 174.550 174.900 -0.200 0.000 1.259 28 G CA -0.633 44.013 45.100 -0.756 0.000 0.843 28 G HN 0.421 nan 8.290 nan 0.000 0.582 29 K N 0.156 120.570 120.400 0.023 0.000 2.322 29 K HA 0.323 4.643 4.320 0.000 0.000 0.283 29 K C -0.402 176.356 176.600 0.264 0.000 1.042 29 K CA -0.144 56.216 56.287 0.122 0.000 0.958 29 K CB 1.522 34.073 32.500 0.084 0.000 0.984 29 K HN 0.145 nan 8.250 nan 0.000 0.473 30 V N 3.255 123.284 119.914 0.191 0.000 2.569 30 V HA 0.179 4.299 4.120 0.000 0.000 0.301 30 V C -0.425 175.720 176.094 0.085 0.000 1.044 30 V CA -1.090 61.306 62.300 0.160 0.000 0.874 30 V CB 2.151 34.086 31.823 0.187 0.000 1.002 30 V HN 0.384 nan 8.190 nan 0.000 0.424 31 V N 3.845 123.794 119.914 0.058 0.000 2.368 31 V HA 0.412 4.532 4.120 0.000 0.000 0.266 31 V C 0.395 176.507 176.094 0.029 0.000 1.045 31 V CA -0.022 62.300 62.300 0.036 0.000 0.899 31 V CB 1.263 33.103 31.823 0.028 0.000 1.006 31 V HN 0.942 nan 8.190 nan 0.000 0.470 32 T N 5.971 120.539 114.554 0.024 0.000 2.809 32 T HA 0.445 4.795 4.350 0.000 0.000 0.296 32 T C -0.285 174.417 174.700 0.003 0.000 1.015 32 T CA -0.809 61.304 62.100 0.022 0.000 0.954 32 T CB 0.890 69.776 68.868 0.029 0.000 0.950 32 T HN 0.406 nan 8.240 nan 0.000 0.450 33 K N 2.776 123.177 120.400 0.002 0.000 2.221 33 K HA 0.594 4.914 4.320 0.000 0.000 0.258 33 K C -0.365 176.216 176.600 -0.032 0.000 0.944 33 K CA -0.876 55.381 56.287 -0.050 0.000 0.823 33 K CB 2.540 34.994 32.500 -0.077 0.000 1.113 33 K HN 0.395 nan 8.250 nan 0.000 0.431 34 K N 1.940 122.285 120.400 -0.093 0.000 2.378 34 K HA 0.484 4.804 4.320 0.000 0.000 0.252 34 K C -1.023 175.507 176.600 -0.117 0.000 0.931 34 K CA -0.470 55.813 56.287 -0.007 0.000 0.794 34 K CB 0.842 33.355 32.500 0.021 0.000 1.181 34 K HN 0.243 nan 8.250 nan 0.000 0.425 35 F N 0.670 120.623 119.950 0.005 0.000 2.375 35 F HA 0.161 4.688 4.527 -0.000 0.000 0.317 35 F C 1.919 177.722 175.800 0.005 0.000 1.124 35 F CA 0.038 58.040 58.000 0.004 0.000 1.050 35 F CB 1.235 40.236 39.000 0.002 0.000 1.314 35 F HN 0.746 nan 8.300 nan 0.000 0.511 36 S N 0.259 116.082 115.700 0.206 0.000 2.368 36 S HA -0.215 4.255 4.470 0.000 0.000 0.225 36 S C 1.192 175.853 174.600 0.101 0.000 1.030 36 S CA 1.374 59.642 58.200 0.112 0.000 0.999 36 S CB -0.783 62.472 63.200 0.092 0.000 0.844 36 S HN 0.738 nan 8.310 nan 0.000 0.459 37 N N 0.997 119.768 118.700 0.118 0.000 2.501 37 N HA -0.044 4.696 4.740 0.000 0.000 0.195 37 N C 0.006 175.559 175.510 0.071 0.000 1.213 37 N CA 0.506 53.597 53.050 0.069 0.000 0.864 37 N CB -0.457 38.053 38.487 0.037 0.000 0.999 37 N HN 0.312 nan 8.380 nan 0.000 0.454 38 Q N -0.189 119.672 119.800 0.103 0.000 2.460 38 Q HA -0.205 4.135 4.340 0.000 0.000 0.248 38 Q C -0.546 175.514 176.000 0.101 0.000 0.847 38 Q CA 0.823 56.681 55.803 0.092 0.000 1.214 38 Q CB -1.981 26.791 28.738 0.057 0.000 1.523 38 Q HN 0.836 nan 8.270 nan 0.000 0.602 39 E N 1.053 121.329 120.200 0.126 0.000 2.292 39 E HA 0.134 4.484 4.350 0.000 0.000 0.265 39 E C -0.640 176.066 176.600 0.177 0.000 1.093 39 E CA 0.251 56.700 56.400 0.082 0.000 0.922 39 E CB 0.530 30.196 29.700 -0.056 0.000 1.001 39 E HN 0.031 nan 8.360 nan 0.000 0.444 40 T N 4.845 119.463 114.554 0.107 0.000 2.851 40 T HA 0.179 4.529 4.350 0.000 0.000 0.298 40 T C -0.381 174.388 174.700 0.114 0.000 0.977 40 T CA -0.478 61.687 62.100 0.109 0.000 1.126 40 T CB 0.392 69.297 68.868 0.061 0.000 0.916 40 T HN 0.442 nan 8.240 nan 0.000 0.529 41 C N 3.750 123.132 119.300 0.137 0.000 2.417 41 C HA 0.817 5.277 4.460 0.000 0.000 0.324 41 C C 0.125 175.155 174.990 0.066 0.000 1.240 41 C CA -0.662 58.429 59.018 0.122 0.000 1.632 41 C CB 0.719 28.573 27.740 0.191 0.000 2.241 41 C HN 0.706 nan 8.230 nan 0.000 0.499 42 V N 2.320 122.259 119.914 0.041 0.000 2.925 42 V HA 0.648 4.768 4.120 0.000 0.000 0.311 42 V C -0.735 175.363 176.094 0.007 0.000 1.104 42 V CA -0.470 61.841 62.300 0.018 0.000 0.954 42 V CB 2.145 33.968 31.823 -0.001 0.000 1.022 42 V HN 0.901 nan 8.190 nan 0.000 0.427 43 E N 2.977 123.178 120.200 0.002 0.000 2.307 43 E HA 0.365 4.715 4.350 0.000 0.000 0.280 43 E C -1.565 175.032 176.600 -0.006 0.000 0.900 43 E CA -0.700 55.699 56.400 -0.002 0.000 0.790 43 E CB 1.584 31.293 29.700 0.014 0.000 1.261 43 E HN 0.518 nan 8.360 nan 0.000 0.405 44 I N 4.183 124.731 120.570 -0.038 0.000 2.494 44 I HA 0.085 4.255 4.170 0.000 0.000 0.289 44 I C 1.540 177.685 176.117 0.047 0.000 1.106 44 I CA 0.538 61.813 61.300 -0.041 0.000 1.369 44 I CB 0.146 38.062 38.000 -0.140 0.000 1.410 44 I HN 0.813 nan 8.210 nan 0.000 0.523 45 G N 6.353 115.218 108.800 0.109 0.000 2.776 45 G HA2 -0.044 3.916 3.960 0.000 0.000 0.209 45 G HA3 -0.044 3.916 3.960 0.000 0.000 0.209 45 G C 0.460 175.422 174.900 0.104 0.000 1.145 45 G CA 0.070 45.229 45.100 0.097 0.000 0.791 45 G HN 0.769 nan 8.290 nan 0.000 0.530 46 E N -1.466 118.820 120.200 0.143 0.000 2.413 46 E HA 0.483 4.833 4.350 0.000 0.000 0.277 46 E C -1.237 175.438 176.600 0.126 0.000 0.958 46 E CA -0.941 55.535 56.400 0.127 0.000 0.779 46 E CB 0.755 30.537 29.700 0.137 0.000 1.278 46 E HN -0.092 nan 8.360 nan 0.000 0.456 47 S N 0.140 115.894 115.700 0.090 0.000 2.549 47 S HA 0.132 4.602 4.470 0.000 0.000 0.283 47 S C 0.608 175.269 174.600 0.102 0.000 1.320 47 S CA -0.014 58.230 58.200 0.074 0.000 1.058 47 S CB 0.579 63.811 63.200 0.052 0.000 0.882 47 S HN 0.721 nan 8.310 nan 0.000 0.498 48 V N 3.086 123.049 119.914 0.081 0.000 3.253 48 V HA 0.472 4.592 4.120 0.000 0.000 0.320 48 V C 0.583 176.712 176.094 0.059 0.000 1.442 48 V CA -0.579 61.779 62.300 0.097 0.000 1.097 48 V CB -0.693 31.177 31.823 0.078 0.000 1.008 48 V HN 0.813 nan 8.190 nan 0.000 0.463 49 R N 1.777 122.304 120.500 0.045 0.000 2.480 49 R HA 0.369 4.709 4.340 0.000 0.000 0.303 49 R C 1.428 177.750 176.300 0.038 0.000 0.985 49 R CA 1.339 57.459 56.100 0.033 0.000 1.051 49 R CB -0.055 30.262 30.300 0.027 0.000 0.935 49 R HN 0.982 nan 8.270 nan 0.000 0.410 50 G N 2.917 111.737 108.800 0.033 0.000 2.166 50 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 50 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 50 G C -0.235 174.697 174.900 0.053 0.000 0.986 50 G CA 0.598 45.720 45.100 0.037 0.000 0.683 50 G HN 0.657 nan 8.290 nan 0.000 0.527 51 E N -0.331 119.905 120.200 0.061 0.000 2.222 51 E HA 0.434 4.784 4.350 0.000 0.000 0.267 51 E C -1.001 175.649 176.600 0.082 0.000 0.963 51 E CA -0.927 55.524 56.400 0.084 0.000 0.837 51 E CB 1.062 30.818 29.700 0.094 0.000 1.183 51 E HN 0.075 nan 8.360 nan 0.000 0.403 52 D N 1.632 122.104 120.400 0.120 0.000 2.393 52 D HA 0.154 4.794 4.640 0.000 0.000 0.232 52 D C -1.178 175.157 176.300 0.058 0.000 1.192 52 D CA -0.208 53.857 54.000 0.109 0.000 0.882 52 D CB 0.396 41.392 40.800 0.327 0.000 1.038 52 D HN -0.005 nan 8.370 nan 0.000 0.499 53 V N 4.604 124.475 119.914 -0.071 0.000 2.481 53 V HA 0.325 4.446 4.120 0.000 0.000 0.286 53 V C -0.509 175.422 176.094 -0.272 0.000 1.042 53 V CA -0.521 61.775 62.300 -0.005 0.000 0.928 53 V CB 0.895 32.748 31.823 0.051 0.000 0.986 53 V HN 0.354 nan 8.190 nan 0.000 0.462 54 Y N 4.195 124.580 120.300 0.142 0.000 2.361 54 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 54 Y C -0.067 175.924 175.900 0.152 0.000 0.965 54 Y CA -0.673 57.490 58.100 0.106 0.000 1.091 54 Y CB 1.735 40.231 38.460 0.061 0.000 1.182 54 Y HN 0.428 nan 8.280 nan 0.000 0.450 55 I N 4.327 125.018 120.570 0.202 0.000 2.382 55 I HA 0.392 4.562 4.170 0.000 0.000 0.286 55 I C -0.920 175.277 176.117 0.133 0.000 1.002 55 I CA -1.016 60.389 61.300 0.175 0.000 1.135 55 I CB 1.444 39.497 38.000 0.087 0.000 1.288 55 I HN 0.247 nan 8.210 nan 0.000 0.448 56 V N 6.212 126.205 119.914 0.132 0.000 2.364 56 V HA 0.174 4.294 4.120 0.000 0.000 0.272 56 V C 0.348 176.484 176.094 0.069 0.000 1.036 56 V CA -0.577 61.778 62.300 0.092 0.000 0.880 56 V CB 1.181 33.054 31.823 0.083 0.000 0.991 56 V HN 0.763 nan 8.190 nan 0.000 0.460 57 Q N 3.104 122.930 119.800 0.043 0.000 2.315 57 Q HA 0.096 4.436 4.340 0.000 0.000 0.289 57 Q C 0.603 176.615 176.000 0.020 0.000 1.044 57 Q CA 0.214 56.029 55.803 0.021 0.000 0.920 57 Q CB 0.634 29.366 28.738 -0.011 0.000 1.214 57 Q HN 0.864 nan 8.270 nan 0.000 0.392 58 S N 1.844 117.559 115.700 0.025 0.000 2.596 58 S HA 0.294 4.764 4.470 0.000 0.000 0.260 58 S C 0.743 175.312 174.600 -0.051 0.000 1.336 58 S CA 0.148 58.370 58.200 0.036 0.000 0.993 58 S CB 0.625 63.870 63.200 0.074 0.000 0.923 58 S HN 0.806 nan 8.310 nan 0.000 0.567 59 G N 0.267 108.978 108.800 -0.148 0.000 3.575 59 G HA2 0.059 4.019 3.960 0.000 0.000 0.273 59 G HA3 0.059 4.019 3.960 0.000 0.000 0.273 59 G C 1.442 175.870 174.900 -0.787 0.000 1.053 59 G CA 0.295 45.159 45.100 -0.393 0.000 0.803 59 G HN 0.929 nan 8.290 nan 0.000 0.528 60 C N -0.224 118.765 119.300 -0.517 0.000 2.369 60 C HA 0.042 4.502 4.460 0.000 0.000 0.273 60 C C 2.704 177.603 174.990 -0.153 0.000 1.172 60 C CA 2.073 60.970 59.018 -0.202 0.000 1.791 60 C CB -0.649 27.125 27.740 0.057 0.000 2.086 60 C HN 1.275 nan 8.230 nan 0.000 0.459 61 G N -1.021 107.691 108.800 -0.146 0.000 2.491 61 G HA2 -0.146 3.814 3.960 0.000 0.000 0.203 61 G HA3 -0.146 3.814 3.960 0.000 0.000 0.203 61 G C 0.068 174.931 174.900 -0.062 0.000 1.052 61 G CA 0.291 45.335 45.100 -0.093 0.000 0.675 61 G HN 0.618 nan 8.290 nan 0.000 0.504 62 E N 1.617 121.797 120.200 -0.033 0.000 2.029 62 E HA 0.316 4.666 4.350 0.000 0.000 0.276 62 E C 1.516 178.098 176.600 -0.030 0.000 1.163 62 E CA -0.286 56.102 56.400 -0.021 0.000 0.909 62 E CB 0.394 30.097 29.700 0.005 0.000 1.046 62 E HN 0.453 nan 8.360 nan 0.000 0.406 63 I N 4.203 124.741 120.570 -0.053 0.000 2.335 63 I HA -0.365 3.805 4.170 0.000 0.000 0.251 63 I C 1.151 177.272 176.117 0.007 0.000 1.129 63 I CA 1.392 62.656 61.300 -0.060 0.000 1.402 63 I CB 0.211 38.123 38.000 -0.147 0.000 1.069 63 I HN 0.450 nan 8.210 nan 0.000 0.424 64 N N 0.308 119.029 118.700 0.035 0.000 2.250 64 N HA -0.154 4.586 4.740 0.000 0.000 0.181 64 N C 1.295 176.823 175.510 0.030 0.000 1.017 64 N CA 1.085 54.171 53.050 0.060 0.000 0.866 64 N CB 0.020 38.547 38.487 0.066 0.000 0.985 64 N HN 0.296 nan 8.380 nan 0.000 0.429 65 D N 0.811 121.224 120.400 0.022 0.000 2.097 65 D HA -0.086 4.554 4.640 0.000 0.000 0.197 65 D C 1.485 177.796 176.300 0.017 0.000 0.984 65 D CA 0.908 54.922 54.000 0.023 0.000 0.826 65 D CB -0.361 40.456 40.800 0.028 0.000 0.973 65 D HN 0.211 nan 8.370 nan 0.000 0.460 66 N N 0.656 119.360 118.700 0.007 0.000 2.120 66 N HA -0.125 4.615 4.740 0.000 0.000 0.188 66 N C 1.929 177.435 175.510 -0.007 0.000 1.024 66 N CA 0.360 53.408 53.050 -0.003 0.000 0.852 66 N CB -0.425 38.045 38.487 -0.028 0.000 1.003 66 N HN 0.166 nan 8.380 nan 0.000 0.424 67 L N 0.840 122.059 121.223 -0.007 0.000 2.017 67 L HA -0.015 4.325 4.340 0.000 0.000 0.208 67 L C 2.080 178.944 176.870 -0.009 0.000 1.073 67 L CA 1.493 56.325 54.840 -0.013 0.000 0.745 67 L CB -0.553 41.511 42.059 0.008 0.000 0.894 67 L HN 0.019 nan 8.230 nan 0.000 0.432 68 M N -0.519 119.081 119.600 -0.000 0.000 2.117 68 M HA -0.212 4.268 4.480 0.000 0.000 0.262 68 M C 2.261 178.562 176.300 0.002 0.000 1.065 68 M CA 1.664 56.963 55.300 -0.002 0.000 1.114 68 M CB -1.214 31.387 32.600 0.003 0.000 1.361 68 M HN 0.482 nan 8.290 nan 0.000 0.408 69 E N 0.211 120.416 120.200 0.009 0.000 2.110 69 E HA -0.225 4.125 4.350 0.000 0.000 0.193 69 E C 2.024 178.627 176.600 0.005 0.000 0.988 69 E CA 1.011 57.419 56.400 0.013 0.000 0.804 69 E CB -0.042 29.673 29.700 0.025 0.000 0.745 69 E HN 0.307 nan 8.360 nan 0.000 0.458 70 L N 0.881 122.105 121.223 0.002 0.000 2.017 70 L HA -0.146 4.194 4.340 0.000 0.000 0.208 70 L C 2.115 178.981 176.870 -0.007 0.000 1.073 70 L CA 1.563 56.403 54.840 -0.001 0.000 0.745 70 L CB -0.443 41.613 42.059 -0.006 0.000 0.894 70 L HN 0.204 nan 8.230 nan 0.000 0.432 71 L N -0.917 120.301 121.223 -0.008 0.000 2.046 71 L HA -0.231 4.109 4.340 0.000 0.000 0.208 71 L C 2.564 179.425 176.870 -0.015 0.000 1.077 71 L CA 1.539 56.374 54.840 -0.008 0.000 0.747 71 L CB -0.547 41.506 42.059 -0.010 0.000 0.896 71 L HN 0.278 nan 8.230 nan 0.000 0.432 72 I N -0.604 119.956 120.570 -0.015 0.000 2.226 72 I HA -0.333 3.837 4.170 0.000 0.000 0.245 72 I C 2.637 178.732 176.117 -0.037 0.000 1.100 72 I CA 1.525 62.813 61.300 -0.020 0.000 1.374 72 I CB -0.192 37.803 38.000 -0.010 0.000 1.057 72 I HN 0.272 nan 8.210 nan 0.000 0.413 73 M N -0.059 119.515 119.600 -0.043 0.000 2.159 73 M HA -0.200 4.280 4.480 0.000 0.000 0.263 73 M C 2.365 178.605 176.300 -0.100 0.000 1.063 73 M CA 1.881 57.131 55.300 -0.084 0.000 1.110 73 M CB -0.344 32.210 32.600 -0.076 0.000 1.374 73 M HN 0.212 nan 8.290 nan 0.000 0.411 74 I N 0.317 120.851 120.570 -0.061 0.000 2.226 74 I HA -0.310 3.860 4.170 0.000 0.000 0.245 74 I C 2.209 178.295 176.117 -0.051 0.000 1.100 74 I CA 1.340 62.609 61.300 -0.052 0.000 1.374 74 I CB -0.493 37.495 38.000 -0.019 0.000 1.057 74 I HN 0.383 nan 8.210 nan 0.000 0.413 75 N N 1.231 119.907 118.700 -0.040 0.000 2.084 75 N HA -0.187 4.553 4.740 0.000 0.000 0.190 75 N C 1.862 177.344 175.510 -0.046 0.000 1.030 75 N CA 1.862 54.891 53.050 -0.034 0.000 0.849 75 N CB -0.141 38.330 38.487 -0.027 0.000 1.012 75 N HN 0.300 nan 8.380 nan 0.000 0.423 76 A N -0.014 122.769 122.820 -0.062 0.000 1.883 76 A HA -0.172 4.148 4.320 0.000 0.000 0.217 76 A C 2.670 180.201 177.584 -0.089 0.000 1.186 76 A CA 1.681 53.675 52.037 -0.072 0.000 0.624 76 A CB -1.267 17.680 19.000 -0.089 0.000 0.822 76 A HN 0.606 nan 8.150 nan 0.000 0.444 77 C N -0.812 118.414 119.300 -0.123 0.000 2.429 77 C HA -0.035 4.425 4.460 0.000 0.000 0.277 77 C C 2.742 177.691 174.990 -0.069 0.000 1.262 77 C CA 1.116 60.059 59.018 -0.126 0.000 1.733 77 C CB -0.790 26.848 27.740 -0.170 0.000 2.010 77 C HN 0.491 nan 8.230 nan 0.000 0.483 78 K N 1.459 121.827 120.400 -0.054 0.000 2.026 78 K HA -0.055 4.265 4.320 0.000 0.000 0.208 78 K C 1.682 178.268 176.600 -0.024 0.000 1.048 78 K CA 1.431 57.698 56.287 -0.032 0.000 0.929 78 K CB -0.679 31.806 32.500 -0.024 0.000 0.713 78 K HN 0.739 nan 8.250 nan 0.000 0.439 79 I N -2.510 118.044 120.570 -0.027 0.000 3.444 79 I HA 0.094 4.264 4.170 0.000 0.000 0.287 79 I C 1.400 177.506 176.117 -0.018 0.000 1.302 79 I CA 0.658 61.946 61.300 -0.019 0.000 1.368 79 I CB -0.143 37.846 38.000 -0.019 0.000 1.048 79 I HN -0.175 nan 8.210 nan 0.000 0.487 80 A N 0.401 123.206 122.820 -0.025 0.000 2.379 80 A HA 0.346 4.666 4.320 0.000 0.000 0.236 80 A C 1.265 178.843 177.584 -0.010 0.000 1.272 80 A CA 0.255 52.281 52.037 -0.019 0.000 0.886 80 A CB -0.297 18.684 19.000 -0.032 0.000 0.962 80 A HN 0.444 nan 8.150 nan 0.000 0.504 81 S N -1.884 113.811 115.700 -0.009 0.000 3.593 81 S HA -0.163 4.307 4.470 0.000 0.000 0.301 81 S C 0.638 175.240 174.600 0.003 0.000 1.209 81 S CA 0.331 58.530 58.200 -0.001 0.000 0.878 81 S CB -2.235 60.967 63.200 0.004 0.000 1.000 81 S HN 1.802 nan 8.310 nan 0.000 0.578 82 A N 0.933 123.751 122.820 -0.004 0.000 2.520 82 A HA 0.520 4.840 4.320 0.000 0.000 0.235 82 A C 1.433 179.020 177.584 0.006 0.000 1.065 82 A CA 0.774 52.814 52.037 0.004 0.000 0.764 82 A CB 0.211 19.204 19.000 -0.013 0.000 1.002 82 A HN 0.719 nan 8.150 nan 0.000 0.502 83 S N 0.999 116.709 115.700 0.017 0.000 2.387 83 S HA -0.006 4.464 4.470 0.000 0.000 0.226 83 S C 0.993 175.596 174.600 0.005 0.000 1.026 83 S CA 1.391 59.602 58.200 0.017 0.000 0.972 83 S CB -0.172 63.048 63.200 0.034 0.000 0.814 83 S HN 0.816 nan 8.310 nan 0.000 0.477 84 R N -0.509 119.986 120.500 -0.009 0.000 2.643 84 R HA 0.546 4.886 4.340 0.000 0.000 0.269 84 R C -2.344 173.905 176.300 -0.084 0.000 1.037 84 R CA -0.534 55.546 56.100 -0.035 0.000 0.894 84 R CB 1.845 32.127 30.300 -0.029 0.000 1.238 84 R HN 0.105 nan 8.270 nan 0.000 0.459 85 V N 2.518 122.379 119.914 -0.087 0.000 2.525 85 V HA 0.441 4.561 4.120 0.000 0.000 0.299 85 V C -0.628 175.391 176.094 -0.126 0.000 1.034 85 V CA -0.613 61.616 62.300 -0.119 0.000 0.863 85 V CB 2.039 33.823 31.823 -0.065 0.000 0.999 85 V HN 0.810 nan 8.190 nan 0.000 0.423 86 T N 4.037 118.449 114.554 -0.237 0.000 2.823 86 T HA 0.684 5.034 4.350 0.000 0.000 0.279 86 T C 0.058 174.714 174.700 -0.073 0.000 0.998 86 T CA -0.282 61.721 62.100 -0.162 0.000 0.994 86 T CB 1.672 70.390 68.868 -0.250 0.000 0.960 86 T HN 0.879 nan 8.240 nan 0.000 0.448 87 A N 3.053 125.844 122.820 -0.049 0.000 2.252 87 A HA 0.602 4.922 4.320 0.000 0.000 0.309 87 A C -0.088 177.496 177.584 -0.001 0.000 1.285 87 A CA -0.566 51.469 52.037 -0.003 0.000 0.900 87 A CB 0.180 19.190 19.000 0.017 0.000 1.157 87 A HN 0.694 nan 8.150 nan 0.000 0.536 88 V N 5.018 124.962 119.914 0.050 0.000 2.320 88 V HA 0.254 4.374 4.120 0.000 0.000 0.265 88 V C -0.157 175.963 176.094 0.044 0.000 1.048 88 V CA 0.205 62.536 62.300 0.053 0.000 0.865 88 V CB 0.020 31.901 31.823 0.096 0.000 1.043 88 V HN 0.699 nan 8.190 nan 0.000 0.474 89 I N 6.933 127.529 120.570 0.045 0.000 2.555 89 I HA 0.274 4.444 4.170 0.000 0.000 0.275 89 I C -1.744 174.411 176.117 0.063 0.000 1.082 89 I CA -1.780 59.549 61.300 0.048 0.000 1.167 89 I CB 1.577 39.620 38.000 0.072 0.000 1.312 89 I HN 0.373 nan 8.210 nan 0.000 0.493 90 P HA -0.204 nan 4.420 nan 0.000 0.214 90 P C 0.511 177.867 177.300 0.093 0.000 1.169 90 P CA 1.288 64.437 63.100 0.082 0.000 0.908 90 P CB 0.243 31.984 31.700 0.068 0.000 0.791 91 C N -0.321 118.953 119.300 -0.042 0.000 2.264 91 C HA 0.451 4.911 4.460 0.000 0.000 0.322 91 C C -0.110 174.791 174.990 -0.150 0.000 1.210 91 C CA -1.261 57.570 59.018 -0.312 0.000 1.539 91 C CB -2.317 25.207 27.740 -0.361 0.000 2.167 91 C HN 0.034 nan 8.230 nan 0.000 0.463 92 F N 8.305 128.135 119.950 -0.201 0.000 2.541 92 F HA 0.328 4.855 4.527 0.000 0.000 0.378 92 F C -1.684 174.083 175.800 -0.054 0.000 1.068 92 F CA -1.241 56.720 58.000 -0.065 0.000 1.199 92 F CB 0.647 39.648 39.000 0.002 0.000 1.091 92 F HN 0.518 nan 8.300 nan 0.000 0.555 93 P HA 0.004 nan 4.420 nan 0.000 0.268 93 P C -0.809 176.511 177.300 0.033 0.000 1.205 93 P CA 0.442 63.407 63.100 -0.225 0.000 0.771 93 P CB 0.060 31.653 31.700 -0.177 0.000 0.858 94 Y N -0.238 120.031 120.300 -0.053 0.000 4.705 94 Y HA -0.336 4.214 4.550 -0.000 0.000 0.226 94 Y C 1.905 177.880 175.900 0.125 0.000 1.039 94 Y CA 0.673 58.786 58.100 0.022 0.000 1.968 94 Y CB -2.546 35.925 38.460 0.019 0.000 1.614 94 Y HN 0.469 nan 8.280 nan 0.000 0.619 95 A N 0.175 123.159 122.820 0.273 0.000 1.986 95 A HA -0.256 4.064 4.320 0.000 0.000 0.220 95 A C 2.207 179.864 177.584 0.122 0.000 1.171 95 A CA 2.014 54.227 52.037 0.293 0.000 0.640 95 A CB -0.456 18.703 19.000 0.264 0.000 0.811 95 A HN 0.613 nan 8.150 nan 0.000 0.451 96 R N -0.609 119.842 120.500 -0.083 0.000 2.235 96 R HA -0.008 4.332 4.340 0.000 0.000 0.213 96 R C 0.447 176.744 176.300 -0.004 0.000 1.059 96 R CA 0.712 56.653 56.100 -0.264 0.000 0.997 96 R CB -0.026 30.077 30.300 -0.329 0.000 0.884 96 R HN 0.613 nan 8.270 nan 0.000 0.462 97 Q N 1.308 121.175 119.800 0.111 0.000 3.091 97 Q HA 0.010 4.350 4.340 0.000 0.000 0.301 97 Q C -0.546 175.578 176.000 0.206 0.000 1.337 97 Q CA -0.228 55.667 55.803 0.153 0.000 1.083 97 Q CB 0.718 29.573 28.738 0.195 0.000 1.477 97 Q HN 0.277 nan 8.270 nan 0.000 0.537 98 D N 0.321 120.860 120.400 0.232 0.000 2.440 98 D HA 0.035 4.675 4.640 0.000 0.000 0.216 98 D C -0.006 176.464 176.300 0.283 0.000 1.150 98 D CA -0.046 54.162 54.000 0.346 0.000 0.832 98 D CB 0.359 41.367 40.800 0.347 0.000 0.992 98 D HN 0.296 nan 8.370 nan 0.000 0.502 99 K N -1.001 119.499 120.400 0.166 0.000 2.575 99 K HA 0.350 4.670 4.320 0.000 0.000 0.279 99 K C -0.176 176.465 176.600 0.068 0.000 0.969 99 K CA -0.889 55.467 56.287 0.114 0.000 0.868 99 K CB 1.520 34.087 32.500 0.113 0.000 1.457 99 K HN -0.325 nan 8.250 nan 0.000 0.426 100 K N 0.226 120.652 120.400 0.044 0.000 2.228 100 K HA -0.091 4.229 4.320 0.000 0.000 0.202 100 K C -0.453 176.167 176.600 0.033 0.000 1.051 100 K CA 1.067 57.370 56.287 0.027 0.000 0.960 100 K CB -0.297 32.211 32.500 0.013 0.000 0.743 100 K HN 0.841 nan 8.250 nan 0.000 0.458 101 D N 1.273 121.698 120.400 0.041 0.000 2.689 101 D HA -0.184 4.456 4.640 0.000 0.000 0.237 101 D C -0.737 175.582 176.300 0.030 0.000 1.148 101 D CA 0.830 54.854 54.000 0.040 0.000 0.656 101 D CB -1.027 39.801 40.800 0.047 0.000 1.050 101 D HN 0.321 nan 8.370 nan 0.000 0.426 102 K N -2.028 118.387 120.400 0.025 0.000 3.274 102 K HA -0.210 4.110 4.320 0.000 0.000 0.300 102 K C -0.305 176.304 176.600 0.015 0.000 1.230 102 K CA 1.301 57.599 56.287 0.019 0.000 0.884 102 K CB -1.719 30.793 32.500 0.020 0.000 1.242 102 K HN 0.385 nan 8.250 nan 0.000 0.467 103 S N -0.288 115.421 115.700 0.015 0.000 2.677 103 S HA 0.418 4.888 4.470 0.000 0.000 0.304 103 S C 0.039 174.643 174.600 0.007 0.000 1.108 103 S CA -1.047 57.160 58.200 0.012 0.000 0.944 103 S CB 1.831 65.040 63.200 0.014 0.000 1.127 103 S HN 0.173 nan 8.310 nan 0.000 0.511 104 R N 1.153 121.655 120.500 0.003 0.000 4.556 104 R HA 0.397 4.737 4.340 0.000 0.000 0.197 104 R C -0.042 176.257 176.300 -0.003 0.000 1.791 104 R CA -0.155 55.943 56.100 -0.003 0.000 1.526 104 R CB -0.398 29.900 30.300 -0.004 0.000 1.410 104 R HN 0.583 nan 8.270 nan 0.000 0.826 105 A N 1.939 124.759 122.820 -0.001 0.000 2.281 105 A HA 0.681 5.001 4.320 0.000 0.000 0.329 105 A C -2.169 175.409 177.584 -0.010 0.000 1.122 105 A CA -1.477 50.560 52.037 0.001 0.000 0.850 105 A CB 0.624 19.633 19.000 0.014 0.000 1.207 105 A HN 0.224 nan 8.150 nan 0.000 0.495 106 P HA 0.475 nan 4.420 nan 0.000 0.285 106 P C -0.959 176.323 177.300 -0.029 0.000 1.269 106 P CA -0.296 62.783 63.100 -0.036 0.000 0.844 106 P CB 1.116 32.788 31.700 -0.047 0.000 1.094 107 I N 1.771 122.301 120.570 -0.065 0.000 2.325 107 I HA 0.028 4.198 4.170 0.000 0.000 0.285 107 I C 1.363 177.434 176.117 -0.076 0.000 1.128 107 I CA -0.075 61.187 61.300 -0.063 0.000 1.261 107 I CB -0.184 37.721 38.000 -0.159 0.000 1.529 107 I HN 0.253 nan 8.210 nan 0.000 0.557 108 S N 2.702 118.385 115.700 -0.028 0.000 2.407 108 S HA -0.274 4.196 4.470 0.000 0.000 0.235 108 S C 2.281 176.880 174.600 -0.002 0.000 1.036 108 S CA 1.735 59.886 58.200 -0.083 0.000 1.013 108 S CB -0.025 63.119 63.200 -0.093 0.000 0.820 108 S HN 0.780 nan 8.310 nan 0.000 0.476 109 A N 1.343 124.268 122.820 0.175 0.000 1.969 109 A HA -0.080 4.240 4.320 0.000 0.000 0.218 109 A C 2.028 179.773 177.584 0.269 0.000 1.169 109 A CA 1.815 54.083 52.037 0.385 0.000 0.635 109 A CB -0.398 18.929 19.000 0.545 0.000 0.810 109 A HN 0.365 nan 8.150 nan 0.000 0.445 110 K N -0.183 120.162 120.400 -0.092 0.000 2.103 110 K HA -0.019 4.301 4.320 0.000 0.000 0.204 110 K C 1.708 178.166 176.600 -0.237 0.000 1.052 110 K CA 1.255 57.298 56.287 -0.407 0.000 0.945 110 K CB -0.567 31.465 32.500 -0.781 0.000 0.722 110 K HN 0.318 nan 8.250 nan 0.000 0.443 111 L N 0.168 121.283 121.223 -0.180 0.000 2.017 111 L HA -0.086 4.254 4.340 0.000 0.000 0.208 111 L C 1.893 178.686 176.870 -0.128 0.000 1.073 111 L CA 1.560 56.304 54.840 -0.161 0.000 0.745 111 L CB -0.661 41.293 42.059 -0.175 0.000 0.894 111 L HN 0.032 nan 8.230 nan 0.000 0.432 112 V N 0.345 120.205 119.914 -0.091 0.000 2.332 112 V HA -0.319 3.801 4.120 0.000 0.000 0.248 112 V C 2.854 178.960 176.094 0.021 0.000 1.055 112 V CA 1.745 64.020 62.300 -0.043 0.000 1.038 112 V CB -1.346 30.469 31.823 -0.013 0.000 0.651 112 V HN 0.655 nan 8.190 nan 0.000 0.450 113 A N 0.186 122.985 122.820 -0.036 0.000 1.902 113 A HA -0.236 4.084 4.320 0.000 0.000 0.217 113 A C 2.055 179.483 177.584 -0.260 0.000 1.181 113 A CA 2.079 53.836 52.037 -0.466 0.000 0.623 113 A CB -0.648 17.581 19.000 -1.285 0.000 0.818 113 A HN 0.594 nan 8.150 nan 0.000 0.443 114 N N -0.403 118.184 118.700 -0.189 0.000 2.188 114 N HA -0.078 4.662 4.740 0.000 0.000 0.184 114 N C 1.757 177.245 175.510 -0.038 0.000 1.018 114 N CA 1.550 54.538 53.050 -0.102 0.000 0.858 114 N CB -0.431 37.989 38.487 -0.111 0.000 0.989 114 N HN 0.565 nan 8.380 nan 0.000 0.426 115 M N 0.201 119.777 119.600 -0.040 0.000 2.086 115 M HA -0.085 4.395 4.480 0.000 0.000 0.261 115 M C 1.991 178.307 176.300 0.027 0.000 1.067 115 M CA 1.228 56.516 55.300 -0.019 0.000 1.116 115 M CB -0.364 32.211 32.600 -0.042 0.000 1.348 115 M HN 0.048 nan 8.290 nan 0.000 0.407 116 L N -0.608 120.663 121.223 0.080 0.000 2.083 116 L HA -0.196 4.144 4.340 0.000 0.000 0.209 116 L C 2.593 179.554 176.870 0.152 0.000 1.083 116 L CA 0.971 55.898 54.840 0.144 0.000 0.752 116 L CB -0.517 41.719 42.059 0.295 0.000 0.899 116 L HN 0.263 nan 8.230 nan 0.000 0.433 117 S N -0.276 115.520 115.700 0.161 0.000 2.338 117 S HA -0.164 4.306 4.470 0.000 0.000 0.218 117 S C 1.987 176.632 174.600 0.074 0.000 1.032 117 S CA 1.503 59.788 58.200 0.142 0.000 0.999 117 S CB -0.427 62.852 63.200 0.131 0.000 0.905 117 S HN 0.416 nan 8.310 nan 0.000 0.439 118 V N 0.679 120.617 119.914 0.041 0.000 2.720 118 V HA 0.040 4.160 4.120 0.000 0.000 0.256 118 V C 2.154 178.258 176.094 0.016 0.000 1.082 118 V CA 1.360 63.672 62.300 0.020 0.000 1.101 118 V CB -1.435 30.389 31.823 0.001 0.000 0.693 118 V HN 0.404 nan 8.190 nan 0.000 0.479 119 A N 0.629 123.462 122.820 0.023 0.000 2.067 119 A HA 0.356 4.676 4.320 0.000 0.000 0.219 119 A C 2.107 179.699 177.584 0.012 0.000 1.158 119 A CA 1.529 53.574 52.037 0.013 0.000 0.661 119 A CB -0.791 18.218 19.000 0.015 0.000 0.801 119 A HN 1.798 nan 8.150 nan 0.000 0.452 120 G N -2.751 106.065 108.800 0.027 0.000 2.147 120 G HA2 0.259 4.219 3.960 0.000 0.000 0.128 120 G HA3 0.259 4.219 3.960 0.000 0.000 0.128 120 G C 0.174 175.091 174.900 0.028 0.000 1.026 120 G CA 0.025 45.138 45.100 0.022 0.000 0.693 120 G HN 1.406 nan 8.290 nan 0.000 0.499 121 A N 0.156 123.008 122.820 0.053 0.000 2.409 121 A HA 0.602 4.922 4.320 0.000 0.000 0.262 121 A C 0.937 178.560 177.584 0.066 0.000 1.113 121 A CA 0.554 52.625 52.037 0.056 0.000 0.790 121 A CB 0.389 19.444 19.000 0.091 0.000 1.046 121 A HN 0.179 nan 8.150 nan 0.000 0.496 122 D N -0.532 119.897 120.400 0.049 0.000 2.389 122 D HA 0.117 4.757 4.640 0.000 0.000 0.206 122 D C -0.172 176.198 176.300 0.117 0.000 1.055 122 D CA 0.992 55.028 54.000 0.061 0.000 0.856 122 D CB 0.330 41.147 40.800 0.029 0.000 0.957 122 D HN 0.696 nan 8.370 nan 0.000 0.509 123 H N -0.242 118.802 119.070 -0.042 0.000 3.094 123 H HA 0.361 4.917 4.556 0.000 0.000 0.346 123 H C -1.882 173.398 175.328 -0.081 0.000 1.238 123 H CA -0.666 55.347 56.048 -0.059 0.000 1.209 123 H CB 0.975 30.715 29.762 -0.036 0.000 1.911 123 H HN -0.319 nan 8.280 nan 0.000 0.540 124 I N 5.170 125.494 120.570 -0.409 0.000 2.509 124 I HA 0.403 4.573 4.170 0.000 0.000 0.293 124 I C -0.282 175.503 176.117 -0.552 0.000 1.020 124 I CA -0.624 60.410 61.300 -0.444 0.000 1.088 124 I CB 1.532 39.230 38.000 -0.503 0.000 1.267 124 I HN 0.548 nan 8.210 nan 0.000 0.430 125 I N 4.108 124.486 120.570 -0.321 0.000 2.468 125 I HA 0.401 4.571 4.170 0.000 0.000 0.285 125 I C -0.061 176.015 176.117 -0.068 0.000 1.039 125 I CA -0.096 61.092 61.300 -0.188 0.000 1.074 125 I CB 2.286 40.222 38.000 -0.107 0.000 1.228 125 I HN 0.560 nan 8.210 nan 0.000 0.436 126 T N 6.070 120.592 114.554 -0.053 0.000 2.812 126 T HA 0.651 5.001 4.350 0.000 0.000 0.294 126 T C -1.430 173.261 174.700 -0.015 0.000 1.159 126 T CA -0.640 61.463 62.100 0.006 0.000 1.008 126 T CB 2.012 70.907 68.868 0.045 0.000 1.289 126 T HN 0.548 nan 8.240 nan 0.000 0.514 127 M N 2.277 121.905 119.600 0.047 0.000 2.259 127 M HA 0.390 4.870 4.480 0.000 0.000 0.304 127 M C -1.132 175.219 176.300 0.085 0.000 1.019 127 M CA -0.196 55.115 55.300 0.018 0.000 0.922 127 M CB 1.039 33.667 32.600 0.047 0.000 1.600 127 M HN 0.775 nan 8.290 nan 0.000 0.433 128 D N 3.993 124.347 120.400 -0.077 0.000 2.904 128 D HA -0.168 4.472 4.640 0.000 0.000 0.231 128 D C -0.654 175.696 176.300 0.083 0.000 1.185 128 D CA 0.781 54.766 54.000 -0.025 0.000 0.783 128 D CB -0.864 39.927 40.800 -0.015 0.000 0.961 128 D HN 0.637 nan 8.370 nan 0.000 0.409 129 L N 1.284 122.483 121.223 -0.039 0.000 2.514 129 L HA -0.082 4.258 4.340 0.000 0.000 0.280 129 L C 2.454 179.335 176.870 0.017 0.000 1.223 129 L CA 0.047 54.865 54.840 -0.037 0.000 0.864 129 L CB 0.435 42.392 42.059 -0.171 0.000 1.118 129 L HN 0.420 nan 8.230 nan 0.000 0.494 130 H N 2.961 122.023 119.070 -0.013 0.000 2.426 130 H HA -0.071 4.485 4.556 0.000 0.000 0.298 130 H C 0.182 175.493 175.328 -0.028 0.000 1.107 130 H CA 1.095 57.146 56.048 0.005 0.000 1.298 130 H CB 0.456 30.231 29.762 0.022 0.000 1.377 130 H HN 0.654 nan 8.280 nan 0.000 0.519 131 A N -0.786 121.940 122.820 -0.156 0.000 2.402 131 A HA 0.580 4.900 4.320 0.000 0.000 0.291 131 A C 0.901 178.366 177.584 -0.199 0.000 1.051 131 A CA 0.067 51.976 52.037 -0.213 0.000 0.716 131 A CB 0.955 19.850 19.000 -0.175 0.000 1.223 131 A HN 0.327 nan 8.150 nan 0.000 0.425 132 A N 1.498 124.219 122.820 -0.164 0.000 1.986 132 A HA -0.188 4.132 4.320 0.000 0.000 0.220 132 A C 1.669 179.137 177.584 -0.193 0.000 1.171 132 A CA 2.257 54.203 52.037 -0.152 0.000 0.640 132 A CB -0.402 18.543 19.000 -0.091 0.000 0.811 132 A HN 0.860 nan 8.150 nan 0.000 0.451 133 Q N -0.281 119.390 119.800 -0.215 0.000 2.368 133 Q HA -0.024 4.316 4.340 0.000 0.000 0.210 133 Q C 1.631 177.311 176.000 -0.533 0.000 0.982 133 Q CA 0.983 56.629 55.803 -0.261 0.000 0.884 133 Q CB -0.539 28.083 28.738 -0.194 0.000 0.933 133 Q HN 0.794 nan 8.270 nan 0.000 0.460 134 I N 0.147 120.339 120.570 -0.630 0.000 2.454 134 I HA -0.306 3.864 4.170 0.000 0.000 0.254 134 I C 2.012 177.880 176.117 -0.415 0.000 1.156 134 I CA 1.012 61.771 61.300 -0.902 0.000 1.433 134 I CB -0.250 37.381 38.000 -0.615 0.000 1.082 134 I HN 0.347 nan 8.210 nan 0.000 0.432 135 Q N 0.476 120.145 119.800 -0.218 0.000 2.124 135 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 135 Q C 2.258 178.320 176.000 0.104 0.000 0.977 135 Q CA 1.537 57.326 55.803 -0.023 0.000 0.850 135 Q CB -0.372 28.332 28.738 -0.056 0.000 0.901 135 Q HN 0.630 nan 8.270 nan 0.000 0.429 136 G N -0.588 108.218 108.800 0.009 0.000 2.625 136 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 136 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 136 G C 0.926 176.005 174.900 0.298 0.000 1.132 136 G CA -0.078 45.094 45.100 0.121 0.000 0.782 136 G HN 0.307 nan 8.290 nan 0.000 0.538 137 F N -0.786 119.183 119.950 0.031 0.000 2.780 137 F HA 0.304 4.831 4.527 0.000 0.000 0.299 137 F C 0.484 176.148 175.800 -0.227 0.000 1.146 137 F CA -0.541 57.385 58.000 -0.123 0.000 1.428 137 F CB 0.186 39.046 39.000 -0.233 0.000 1.115 137 F HN -0.027 nan 8.300 nan 0.000 0.583 138 F N -0.361 119.692 119.950 0.173 0.000 2.557 138 F HA 0.265 4.792 4.527 0.000 0.000 0.336 138 F C 0.894 176.743 175.800 0.082 0.000 1.058 138 F CA -0.820 57.247 58.000 0.111 0.000 0.988 138 F CB 0.702 39.755 39.000 0.089 0.000 1.275 138 F HN -0.322 nan 8.300 nan 0.000 0.488 139 D N 0.259 120.831 120.400 0.287 0.000 2.455 139 D HA 0.143 4.783 4.640 0.000 0.000 0.228 139 D C 0.535 176.928 176.300 0.155 0.000 1.070 139 D CA 0.488 54.591 54.000 0.171 0.000 0.881 139 D CB 0.473 41.341 40.800 0.113 0.000 1.087 139 D HN 0.343 nan 8.370 nan 0.000 0.498 140 I N 0.460 121.146 120.570 0.193 0.000 2.823 140 I HA 0.296 4.466 4.170 0.000 0.000 0.290 140 I C -2.210 173.963 176.117 0.092 0.000 1.091 140 I CA -1.775 59.600 61.300 0.126 0.000 1.365 140 I CB 0.122 38.200 38.000 0.131 0.000 1.427 140 I HN -0.280 nan 8.210 nan 0.000 0.583 141 P HA 0.137 nan 4.420 nan 0.000 0.271 141 P C -0.769 176.613 177.300 0.136 0.000 1.216 141 P CA -0.061 63.084 63.100 0.076 0.000 0.771 141 P CB 1.436 33.133 31.700 -0.004 0.000 0.864 142 V N 3.520 123.459 119.914 0.042 0.000 2.540 142 V HA 0.257 4.377 4.120 0.000 0.000 0.302 142 V C -0.179 175.933 176.094 0.030 0.000 1.035 142 V CA -0.443 61.814 62.300 -0.071 0.000 0.873 142 V CB 1.944 33.621 31.823 -0.242 0.000 0.992 142 V HN 0.482 nan 8.190 nan 0.000 0.428 143 D N 3.550 123.969 120.400 0.032 0.000 2.392 143 D HA 0.224 4.864 4.640 0.000 0.000 0.228 143 D C -0.426 175.858 176.300 -0.028 0.000 1.074 143 D CA -0.166 53.889 54.000 0.092 0.000 0.838 143 D CB 1.563 42.471 40.800 0.179 0.000 1.067 143 D HN 0.509 nan 8.370 nan 0.000 0.511 144 N N 3.489 122.128 118.700 -0.103 0.000 2.589 144 N HA 0.175 4.915 4.740 0.000 0.000 0.232 144 N C -0.590 174.591 175.510 -0.549 0.000 1.015 144 N CA -0.349 52.523 53.050 -0.296 0.000 0.931 144 N CB 0.333 38.606 38.487 -0.357 0.000 1.150 144 N HN 0.277 nan 8.380 nan 0.000 0.512 145 L N 2.628 123.659 121.223 -0.319 0.000 2.452 145 L HA 0.262 4.602 4.340 0.000 0.000 0.267 145 L C -0.239 176.325 176.870 -0.511 0.000 1.188 145 L CA -0.450 54.227 54.840 -0.272 0.000 0.821 145 L CB 0.310 42.371 42.059 0.004 0.000 1.102 145 L HN 0.440 nan 8.230 nan 0.000 0.470 146 Y N -0.284 119.932 120.300 -0.139 0.000 2.387 146 Y HA 0.407 4.957 4.550 0.000 0.000 0.336 146 Y C 0.680 176.537 175.900 -0.071 0.000 1.067 146 Y CA -0.706 57.307 58.100 -0.146 0.000 1.114 146 Y CB 1.762 40.098 38.460 -0.206 0.000 1.208 146 Y HN 0.607 nan 8.280 nan 0.000 0.458 147 A N 1.308 124.169 122.820 0.069 0.000 2.275 147 A HA 0.009 4.329 4.320 0.000 0.000 0.212 147 A C 1.835 179.425 177.584 0.011 0.000 1.201 147 A CA 0.427 52.468 52.037 0.007 0.000 0.843 147 A CB -0.415 18.542 19.000 -0.072 0.000 0.873 147 A HN 0.987 nan 8.150 nan 0.000 0.492 148 E N 0.800 121.019 120.200 0.031 0.000 2.048 148 E HA -0.213 4.137 4.350 0.000 0.000 0.202 148 E C -0.815 175.765 176.600 -0.033 0.000 1.021 148 E CA 2.117 58.502 56.400 -0.025 0.000 0.825 148 E CB -0.660 28.988 29.700 -0.086 0.000 0.756 148 E HN 0.417 nan 8.360 nan 0.000 0.454 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.895 178.175 177.300 -0.033 0.000 1.153 149 P CA 2.218 65.294 63.100 -0.039 0.000 0.858 149 P CB -0.088 31.602 31.700 -0.017 0.000 0.789 150 A N -1.035 121.784 122.820 -0.003 0.000 1.968 150 A HA -0.103 4.217 4.320 0.000 0.000 0.217 150 A C 2.279 179.884 177.584 0.036 0.000 1.169 150 A CA 1.423 53.470 52.037 0.016 0.000 0.638 150 A CB -1.513 17.500 19.000 0.021 0.000 0.812 150 A HN 0.033 nan 8.150 nan 0.000 0.446 151 V N 0.089 120.008 119.914 0.007 0.000 2.323 151 V HA -0.199 3.921 4.120 0.000 0.000 0.244 151 V C 2.511 178.621 176.094 0.026 0.000 1.041 151 V CA 1.706 64.019 62.300 0.021 0.000 1.025 151 V CB -0.715 31.093 31.823 -0.027 0.000 0.656 151 V HN 0.569 nan 8.190 nan 0.000 0.451 152 L N -0.008 121.188 121.223 -0.045 0.000 2.127 152 L HA -0.241 4.099 4.340 0.000 0.000 0.211 152 L C 2.551 179.313 176.870 -0.179 0.000 1.089 152 L CA 1.941 56.708 54.840 -0.122 0.000 0.757 152 L CB -0.564 41.409 42.059 -0.143 0.000 0.899 152 L HN 0.348 nan 8.230 nan 0.000 0.434 153 K N -0.570 119.764 120.400 -0.109 0.000 2.062 153 K HA -0.223 4.097 4.320 0.000 0.000 0.205 153 K C 2.102 178.642 176.600 -0.100 0.000 1.051 153 K CA 1.167 57.377 56.287 -0.128 0.000 0.941 153 K CB -0.247 32.210 32.500 -0.072 0.000 0.719 153 K HN 0.230 nan 8.250 nan 0.000 0.440 154 W N 1.595 122.807 121.300 -0.147 0.000 2.355 154 W HA -0.138 4.522 4.660 0.000 0.000 0.309 154 W C 1.475 177.896 176.519 -0.164 0.000 1.206 154 W CA 1.572 58.844 57.345 -0.121 0.000 1.284 154 W CB -0.115 29.293 29.460 -0.087 0.000 1.145 154 W HN -0.006 nan 8.180 nan 0.000 0.502 155 I N 0.501 121.117 120.570 0.077 0.000 2.099 155 I HA -0.379 3.791 4.170 0.000 0.000 0.239 155 I C 2.623 178.509 176.117 -0.386 0.000 1.066 155 I CA 1.800 63.048 61.300 -0.088 0.000 1.324 155 I CB -0.770 37.195 38.000 -0.059 0.000 1.037 155 I HN -0.067 nan 8.210 nan 0.000 0.401 156 R N 0.507 120.629 120.500 -0.629 0.000 2.127 156 R HA -0.204 4.136 4.340 0.000 0.000 0.238 156 R C 2.000 178.046 176.300 -0.424 0.000 1.134 156 R CA 1.536 57.032 56.100 -1.008 0.000 0.975 156 R CB -0.304 29.403 30.300 -0.989 0.000 0.865 156 R HN 0.512 nan 8.270 nan 0.000 0.447 157 E N -0.593 119.385 120.200 -0.370 0.000 2.318 157 E HA 0.020 4.370 4.350 0.000 0.000 0.193 157 E C 1.127 177.492 176.600 -0.391 0.000 0.998 157 E CA 0.329 56.548 56.400 -0.302 0.000 0.859 157 E CB 0.323 29.851 29.700 -0.287 0.000 0.812 157 E HN 0.324 nan 8.360 nan 0.000 0.492 158 N N -0.178 118.150 118.700 -0.621 0.000 2.227 158 N HA 0.149 4.889 4.740 0.000 0.000 0.196 158 N C -0.131 175.119 175.510 -0.434 0.000 1.142 158 N CA 0.271 52.883 53.050 -0.730 0.000 0.887 158 N CB 1.553 39.022 38.487 -1.696 0.000 1.022 158 N HN 0.052 nan 8.380 nan 0.000 0.500 159 I N 1.145 121.547 120.570 -0.280 0.000 2.390 159 I HA 0.159 4.329 4.170 0.000 0.000 0.283 159 I C 0.961 177.140 176.117 0.103 0.000 1.016 159 I CA -0.203 61.039 61.300 -0.097 0.000 1.151 159 I CB 1.831 39.745 38.000 -0.143 0.000 1.293 159 I HN -0.160 nan 8.210 nan 0.000 0.458 160 S N 3.620 119.359 115.700 0.065 0.000 2.374 160 S HA -0.202 4.268 4.470 0.000 0.000 0.227 160 S C 1.236 175.840 174.600 0.005 0.000 1.037 160 S CA 1.598 59.832 58.200 0.056 0.000 1.024 160 S CB -0.186 63.029 63.200 0.025 0.000 0.861 160 S HN 0.668 nan 8.310 nan 0.000 0.456 161 E N 1.508 121.722 120.200 0.023 0.000 2.403 161 E HA 0.041 4.391 4.350 0.000 0.000 0.187 161 E C 1.290 177.885 176.600 -0.008 0.000 1.073 161 E CA -0.151 56.231 56.400 -0.029 0.000 0.888 161 E CB -0.426 29.285 29.700 0.019 0.000 1.035 161 E HN 0.773 nan 8.360 nan 0.000 0.471 162 W N 0.800 122.079 121.300 -0.035 0.000 2.331 162 W HA -0.232 4.428 4.660 0.000 0.000 0.291 162 W C 0.752 177.264 176.519 -0.013 0.000 1.214 162 W CA 0.623 57.949 57.345 -0.031 0.000 1.228 162 W CB -0.594 28.836 29.460 -0.051 0.000 1.135 162 W HN 0.077 nan 8.180 nan 0.000 0.537 163 R N 0.825 120.985 120.500 -0.566 0.000 2.316 163 R HA -0.001 4.339 4.340 0.000 0.000 0.202 163 R C 0.732 176.915 176.300 -0.196 0.000 1.029 163 R CA 0.777 56.542 56.100 -0.557 0.000 1.018 163 R CB -0.284 29.501 30.300 -0.858 0.000 0.888 163 R HN 0.280 nan 8.270 nan 0.000 0.471 164 N N 0.173 118.807 118.700 -0.108 0.000 2.377 164 N HA 0.053 4.793 4.740 0.000 0.000 0.259 164 N C -0.118 175.403 175.510 0.017 0.000 1.332 164 N CA -0.105 52.919 53.050 -0.043 0.000 0.877 164 N CB 0.999 39.448 38.487 -0.062 0.000 1.299 164 N HN 0.161 nan 8.380 nan 0.000 0.501 165 C N -0.192 119.148 119.300 0.065 0.000 2.328 165 C HA 0.742 5.202 4.460 0.000 0.000 0.378 165 C C 0.619 175.668 174.990 0.098 0.000 1.249 165 C CA -0.234 58.843 59.018 0.098 0.000 2.204 165 C CB 0.979 28.802 27.740 0.139 0.000 2.218 165 C HN 0.100 nan 8.230 nan 0.000 0.564 166 T N 2.631 117.248 114.554 0.106 0.000 2.812 166 T HA 0.489 4.839 4.350 0.000 0.000 0.282 166 T C -0.422 174.358 174.700 0.133 0.000 0.990 166 T CA -0.114 62.048 62.100 0.103 0.000 0.960 166 T CB 0.826 69.734 68.868 0.067 0.000 0.948 166 T HN 0.551 nan 8.240 nan 0.000 0.438 167 I N 4.256 124.919 120.570 0.155 0.000 2.337 167 I HA 0.311 4.481 4.170 0.000 0.000 0.291 167 I C 0.114 176.338 176.117 0.179 0.000 1.046 167 I CA -0.646 60.747 61.300 0.155 0.000 1.324 167 I CB 0.458 38.542 38.000 0.140 0.000 1.409 167 I HN 0.311 nan 8.210 nan 0.000 0.494 168 V N 5.130 125.138 119.914 0.157 0.000 2.513 168 V HA 0.389 4.509 4.120 0.000 0.000 0.299 168 V C 0.404 176.582 176.094 0.139 0.000 1.035 168 V CA -0.693 61.702 62.300 0.158 0.000 0.889 168 V CB 1.804 33.712 31.823 0.141 0.000 0.988 168 V HN 0.812 nan 8.190 nan 0.000 0.440 169 S N 5.267 121.051 115.700 0.140 0.000 2.480 169 S HA 0.440 4.910 4.470 0.000 0.000 0.286 169 S C -1.312 173.358 174.600 0.116 0.000 1.180 169 S CA -1.494 56.772 58.200 0.109 0.000 1.075 169 S CB 1.525 64.779 63.200 0.089 0.000 0.996 169 S HN 0.678 nan 8.310 nan 0.000 0.487 170 P HA 0.100 nan 4.420 nan 0.000 0.237 170 P C -0.496 176.872 177.300 0.113 0.000 1.178 170 P CA 0.629 63.799 63.100 0.116 0.000 0.766 170 P CB -0.225 31.546 31.700 0.119 0.000 0.876 171 D N -2.836 117.630 120.400 0.111 0.000 2.626 171 D HA 0.429 5.069 4.640 0.000 0.000 0.278 171 D C 0.792 177.156 176.300 0.107 0.000 1.211 171 D CA -0.886 53.188 54.000 0.124 0.000 0.903 171 D CB 0.107 40.977 40.800 0.117 0.000 1.408 171 D HN -0.200 nan 8.370 nan 0.000 0.454 172 A N -0.038 122.846 122.820 0.106 0.000 1.930 172 A HA 0.166 4.486 4.320 0.000 0.000 0.217 172 A C 2.023 179.617 177.584 0.016 0.000 1.175 172 A CA 1.805 53.865 52.037 0.039 0.000 0.627 172 A CB -1.500 17.476 19.000 -0.041 0.000 0.815 172 A HN 0.687 nan 8.150 nan 0.000 0.443 173 G N -0.777 108.038 108.800 0.026 0.000 2.498 173 G HA2 0.102 4.062 3.960 0.000 0.000 0.219 173 G HA3 0.102 4.062 3.960 0.000 0.000 0.219 173 G C 1.158 176.044 174.900 -0.024 0.000 1.119 173 G CA 1.044 46.143 45.100 -0.002 0.000 0.766 173 G HN 0.751 nan 8.290 nan 0.000 0.552 174 G N -0.112 108.686 108.800 -0.003 0.000 3.189 174 G HA2 0.378 4.338 3.960 0.000 0.000 0.225 174 G HA3 0.378 4.338 3.960 0.000 0.000 0.225 174 G C 1.583 176.460 174.900 -0.037 0.000 1.159 174 G CA 1.014 46.103 45.100 -0.018 0.000 0.763 174 G HN 0.454 nan 8.290 nan 0.000 0.549 175 A N 1.386 124.178 122.820 -0.047 0.000 1.873 175 A HA -0.123 4.197 4.320 0.000 0.000 0.218 175 A C 2.169 179.647 177.584 -0.177 0.000 1.193 175 A CA 2.088 54.063 52.037 -0.103 0.000 0.629 175 A CB -0.393 18.552 19.000 -0.093 0.000 0.826 175 A HN 0.357 nan 8.150 nan 0.000 0.447 176 K N -0.946 119.370 120.400 -0.140 0.000 2.032 176 K HA -0.195 4.125 4.320 0.000 0.000 0.209 176 K C 2.440 178.956 176.600 -0.140 0.000 1.048 176 K CA 1.645 57.845 56.287 -0.146 0.000 0.927 176 K CB -0.193 32.241 32.500 -0.110 0.000 0.712 176 K HN 0.457 nan 8.250 nan 0.000 0.441 177 R N 0.660 121.096 120.500 -0.107 0.000 2.081 177 R HA -0.127 4.213 4.340 0.000 0.000 0.235 177 R C 2.192 178.441 176.300 -0.085 0.000 1.131 177 R CA 1.832 57.878 56.100 -0.090 0.000 0.960 177 R CB -0.183 30.081 30.300 -0.061 0.000 0.856 177 R HN 0.254 nan 8.270 nan 0.000 0.436 178 V N -1.229 118.636 119.914 -0.082 0.000 2.407 178 V HA -0.116 4.004 4.120 0.000 0.000 0.245 178 V C 2.346 178.377 176.094 -0.105 0.000 1.041 178 V CA 1.911 64.182 62.300 -0.048 0.000 1.040 178 V CB -1.278 30.558 31.823 0.021 0.000 0.671 178 V HN 0.440 nan 8.190 nan 0.000 0.455 179 T N -1.522 112.865 114.554 -0.278 0.000 2.803 179 T HA -0.238 4.112 4.350 0.000 0.000 0.269 179 T C 2.084 176.687 174.700 -0.163 0.000 1.052 179 T CA 2.032 63.908 62.100 -0.373 0.000 1.136 179 T CB -0.790 67.747 68.868 -0.551 0.000 0.864 179 T HN 0.612 nan 8.240 nan 0.000 0.467 180 S N 0.857 116.473 115.700 -0.140 0.000 2.383 180 S HA 0.039 4.509 4.470 0.000 0.000 0.227 180 S C 1.995 176.549 174.600 -0.075 0.000 1.026 180 S CA 0.789 58.925 58.200 -0.108 0.000 0.981 180 S CB -0.565 62.558 63.200 -0.129 0.000 0.818 180 S HN 0.613 nan 8.310 nan 0.000 0.472 181 I N 1.326 121.862 120.570 -0.057 0.000 2.406 181 I HA 0.004 4.174 4.170 0.000 0.000 0.249 181 I C 2.778 178.904 176.117 0.015 0.000 1.122 181 I CA 0.828 62.110 61.300 -0.030 0.000 1.431 181 I CB -0.441 37.548 38.000 -0.018 0.000 1.087 181 I HN 0.374 nan 8.210 nan 0.000 0.424 182 A N 0.687 123.532 122.820 0.042 0.000 1.902 182 A HA -0.221 4.099 4.320 0.000 0.000 0.217 182 A C 1.908 179.544 177.584 0.088 0.000 1.181 182 A CA 1.974 54.073 52.037 0.103 0.000 0.623 182 A CB -0.498 18.614 19.000 0.188 0.000 0.818 182 A HN 0.310 nan 8.150 nan 0.000 0.443 183 D N -0.530 119.898 120.400 0.046 0.000 2.117 183 D HA -0.091 4.549 4.640 0.000 0.000 0.198 183 D C 2.187 178.507 176.300 0.032 0.000 0.982 183 D CA 0.980 55.002 54.000 0.038 0.000 0.828 183 D CB -0.359 40.444 40.800 0.005 0.000 0.967 183 D HN 0.405 nan 8.370 nan 0.000 0.464 184 R N 0.051 120.556 120.500 0.009 0.000 2.096 184 R HA -0.002 4.338 4.340 0.000 0.000 0.235 184 R C 2.327 178.650 176.300 0.037 0.000 1.127 184 R CA 0.655 56.755 56.100 0.000 0.000 0.968 184 R CB -0.207 30.070 30.300 -0.038 0.000 0.861 184 R HN 0.239 nan 8.270 nan 0.000 0.440 185 L N -0.319 120.945 121.223 0.069 0.000 2.341 185 L HA 0.015 4.355 4.340 0.000 0.000 0.214 185 L C 0.551 177.552 176.870 0.218 0.000 1.115 185 L CA 0.262 55.202 54.840 0.167 0.000 0.820 185 L CB -0.306 41.863 42.059 0.182 0.000 0.944 185 L HN 0.423 nan 8.230 nan 0.000 0.452 186 N N 0.419 119.200 118.700 0.136 0.000 2.806 186 N HA -0.148 4.592 4.740 0.000 0.000 0.248 186 N C -0.596 174.977 175.510 0.104 0.000 1.081 186 N CA 0.229 53.343 53.050 0.108 0.000 0.680 186 N CB -0.515 38.029 38.487 0.095 0.000 0.941 186 N HN 0.211 nan 8.380 nan 0.000 0.554 187 V N -2.997 116.988 119.914 0.118 0.000 3.105 187 V HA 0.670 4.790 4.120 0.000 0.000 0.311 187 V C -0.035 176.125 176.094 0.110 0.000 1.287 187 V CA -0.855 61.507 62.300 0.102 0.000 1.066 187 V CB 1.642 33.540 31.823 0.126 0.000 1.105 187 V HN 0.004 nan 8.190 nan 0.000 0.462 188 D N 0.732 121.177 120.400 0.076 0.000 2.377 188 D HA 0.575 5.215 4.640 0.000 0.000 0.245 188 D C -0.485 175.887 176.300 0.119 0.000 1.196 188 D CA 0.384 54.408 54.000 0.040 0.000 0.962 188 D CB 1.320 42.091 40.800 -0.049 0.000 1.127 188 D HN 0.724 nan 8.370 nan 0.000 0.471 189 F N -1.667 118.305 119.950 0.036 0.000 2.629 189 F HA 0.812 5.339 4.527 -0.000 0.000 0.316 189 F C -1.430 174.393 175.800 0.038 0.000 1.081 189 F CA -1.190 56.833 58.000 0.038 0.000 0.954 189 F CB 1.288 40.305 39.000 0.030 0.000 1.337 189 F HN 0.399 nan 8.300 nan 0.000 0.474 190 A N 1.789 124.744 122.820 0.225 0.000 2.606 190 A HA 0.832 5.152 4.320 0.000 0.000 0.293 190 A C -2.218 175.521 177.584 0.258 0.000 1.082 190 A CA -0.898 51.196 52.037 0.095 0.000 0.685 190 A CB 1.614 20.629 19.000 0.025 0.000 1.284 190 A HN 0.936 nan 8.150 nan 0.000 0.408 191 L N 1.045 122.384 121.223 0.194 0.000 2.401 191 L HA 0.611 4.951 4.340 0.000 0.000 0.266 191 L C -0.985 175.969 176.870 0.140 0.000 0.991 191 L CA -0.435 54.513 54.840 0.180 0.000 0.818 191 L CB 2.101 44.273 42.059 0.189 0.000 1.321 191 L HN 0.616 nan 8.230 nan 0.000 0.413 192 I N 1.500 122.153 120.570 0.138 0.000 2.404 192 I HA 0.325 4.495 4.170 0.000 0.000 0.293 192 I C -0.942 175.280 176.117 0.175 0.000 0.992 192 I CA -0.540 60.839 61.300 0.132 0.000 1.149 192 I CB 1.725 39.791 38.000 0.109 0.000 1.315 192 I HN 0.579 nan 8.210 nan 0.000 0.446 193 H N 6.899 126.002 119.070 0.055 0.000 2.547 193 H HA 0.353 4.909 4.556 0.000 0.000 0.342 193 H C -0.978 174.375 175.328 0.041 0.000 1.048 193 H CA -0.772 55.304 56.048 0.047 0.000 1.204 193 H CB 1.357 31.145 29.762 0.044 0.000 1.493 193 H HN 0.282 nan 8.280 nan 0.000 0.511 194 K N 4.457 124.645 120.400 -0.353 0.000 2.262 194 K HA 0.199 4.519 4.320 0.000 0.000 0.282 194 K C -0.505 175.737 176.600 -0.597 0.000 1.066 194 K CA -0.186 55.897 56.287 -0.341 0.000 0.901 194 K CB 0.494 32.917 32.500 -0.129 0.000 1.089 194 K HN 0.878 nan 8.250 nan 0.000 0.476 204 R N 1.221 121.693 120.500 -0.046 0.000 2.604 204 R HA 0.502 4.842 4.340 0.000 0.000 0.281 204 R C -0.647 175.622 176.300 -0.052 0.000 1.020 204 R CA -0.583 55.500 56.100 -0.028 0.000 0.899 204 R CB 1.700 31.990 30.300 -0.017 0.000 1.205 204 R HN 0.058 nan 8.270 nan 0.000 0.450 205 M N 4.158 123.748 119.600 -0.018 0.000 2.249 205 M HA 0.313 4.793 4.480 0.000 0.000 0.351 205 M C -0.263 176.037 176.300 0.001 0.000 1.180 205 M CA -0.807 54.483 55.300 -0.017 0.000 1.127 205 M CB 1.646 34.262 32.600 0.027 0.000 1.546 205 M HN 0.404 nan 8.290 nan 0.000 0.461 206 V N 2.147 122.069 119.914 0.013 0.000 2.604 206 V HA 0.782 4.902 4.120 0.000 0.000 0.305 206 V C -1.293 174.845 176.094 0.073 0.000 1.043 206 V CA -0.984 61.344 62.300 0.047 0.000 0.888 206 V CB 1.857 33.723 31.823 0.072 0.000 0.995 206 V HN 0.782 nan 8.190 nan 0.000 0.429 207 L N 5.894 127.152 121.223 0.058 0.000 2.362 207 L HA 0.901 5.241 4.340 0.000 0.000 0.275 207 L C -0.457 176.441 176.870 0.046 0.000 0.998 207 L CA -0.396 54.479 54.840 0.059 0.000 0.820 207 L CB 1.983 44.069 42.059 0.044 0.000 1.270 207 L HN 0.948 nan 8.230 nan 0.000 0.415 208 V N 2.180 122.124 119.914 0.050 0.000 2.531 208 V HA 1.094 5.214 4.120 0.000 0.000 0.301 208 V C -0.013 176.070 176.094 -0.019 0.000 1.034 208 V CA 0.132 62.446 62.300 0.023 0.000 0.865 208 V CB 0.731 32.582 31.823 0.046 0.000 0.995 208 V HN 1.374 nan 8.190 nan 0.000 0.424 209 G N 2.172 110.927 108.800 -0.075 0.000 2.375 209 G HA2 0.099 4.059 3.960 0.000 0.000 0.663 209 G HA3 0.099 4.059 3.960 0.000 0.000 0.663 209 G C -1.436 173.398 174.900 -0.110 0.000 1.391 209 G CA -0.341 44.658 45.100 -0.168 0.000 0.949 209 G HN 1.147 nan 8.290 nan 0.000 0.646 210 D N 0.150 120.469 120.400 -0.135 0.000 2.316 210 D HA 0.378 5.018 4.640 0.000 0.000 0.245 210 D C 1.401 177.675 176.300 -0.043 0.000 1.171 210 D CA 0.377 54.331 54.000 -0.076 0.000 0.856 210 D CB 1.527 42.281 40.800 -0.077 0.000 1.090 210 D HN 1.054 nan 8.370 nan 0.000 0.476 211 V N 1.578 121.482 119.914 -0.016 0.000 3.451 211 V HA 0.284 4.404 4.120 0.000 0.000 0.288 211 V C 0.758 176.858 176.094 0.011 0.000 1.502 211 V CA -0.521 61.784 62.300 0.009 0.000 1.026 211 V CB -0.339 31.498 31.823 0.023 0.000 0.840 211 V HN 0.340 nan 8.190 nan 0.000 0.437 212 K N 1.696 122.096 120.400 0.000 0.000 2.453 212 K HA 0.018 4.338 4.320 0.000 0.000 0.280 212 K C 0.365 176.967 176.600 0.004 0.000 1.045 212 K CA 1.244 57.531 56.287 0.001 0.000 1.059 212 K CB -0.283 32.214 32.500 -0.006 0.000 0.901 212 K HN 0.513 nan 8.250 nan 0.000 0.475 213 D N 1.348 121.753 120.400 0.009 0.000 3.012 213 D HA -0.210 4.430 4.640 0.000 0.000 0.222 213 D C -0.771 175.540 176.300 0.019 0.000 1.167 213 D CA 1.180 55.187 54.000 0.011 0.000 0.854 213 D CB -0.381 40.421 40.800 0.003 0.000 1.107 213 D HN 0.564 nan 8.370 nan 0.000 0.421 214 R N -0.551 119.966 120.500 0.029 0.000 2.854 214 R HA 0.672 5.012 4.340 0.000 0.000 0.271 214 R C -0.483 175.861 176.300 0.074 0.000 0.996 214 R CA -1.082 55.044 56.100 0.043 0.000 0.961 214 R CB 1.801 32.124 30.300 0.037 0.000 1.182 214 R HN -0.127 nan 8.270 nan 0.000 0.479 215 V N 1.782 121.756 119.914 0.100 0.000 2.555 215 V HA 0.261 4.381 4.120 0.000 0.000 0.286 215 V C 0.180 176.375 176.094 0.169 0.000 1.044 215 V CA -0.177 62.220 62.300 0.162 0.000 1.026 215 V CB 1.125 33.065 31.823 0.195 0.000 0.981 215 V HN 0.848 nan 8.190 nan 0.000 0.480 216 A N 6.948 129.885 122.820 0.195 0.000 2.288 216 A HA 0.801 5.121 4.320 0.000 0.000 0.320 216 A C -0.513 177.223 177.584 0.255 0.000 1.217 216 A CA -0.527 51.620 52.037 0.184 0.000 0.840 216 A CB 0.431 19.515 19.000 0.140 0.000 1.179 216 A HN 0.778 nan 8.150 nan 0.000 0.504 217 I N 3.662 124.362 120.570 0.218 0.000 2.359 217 I HA 0.209 4.379 4.170 0.000 0.000 0.284 217 I C -0.643 175.586 176.117 0.187 0.000 1.018 217 I CA -0.275 61.164 61.300 0.231 0.000 1.173 217 I CB 1.239 39.340 38.000 0.167 0.000 1.326 217 I HN 0.510 nan 8.210 nan 0.000 0.462 218 L N 7.145 128.494 121.223 0.209 0.000 2.361 218 L HA 0.324 4.664 4.340 0.000 0.000 0.278 218 L C -0.384 176.556 176.870 0.116 0.000 1.113 218 L CA -0.245 54.698 54.840 0.172 0.000 0.849 218 L CB 0.908 43.100 42.059 0.221 0.000 1.155 218 L HN 0.333 nan 8.230 nan 0.000 0.452 219 V N 3.014 122.981 119.914 0.089 0.000 2.487 219 V HA 0.537 4.657 4.120 0.000 0.000 0.298 219 V C -0.641 175.476 176.094 0.038 0.000 1.028 219 V CA -0.515 61.813 62.300 0.046 0.000 0.860 219 V CB 1.964 33.808 31.823 0.035 0.000 0.991 219 V HN 0.678 nan 8.190 nan 0.000 0.427 220 D N 1.230 121.641 120.400 0.018 0.000 2.615 220 D HA 0.307 4.947 4.640 0.000 0.000 0.267 220 D C 0.343 176.645 176.300 0.003 0.000 1.236 220 D CA -0.286 53.729 54.000 0.026 0.000 0.839 220 D CB 2.187 43.019 40.800 0.052 0.000 1.380 220 D HN 0.570 nan 8.370 nan 0.000 0.433 221 D N 0.151 120.572 120.400 0.035 0.000 2.194 221 D HA -0.011 4.629 4.640 0.000 0.000 0.204 221 D C 0.780 177.115 176.300 0.059 0.000 0.964 221 D CA 0.844 54.869 54.000 0.042 0.000 0.846 221 D CB 0.225 41.101 40.800 0.127 0.000 0.962 221 D HN 0.528 nan 8.370 nan 0.000 0.490 222 M N -1.764 117.880 119.600 0.074 0.000 2.578 222 M HA 0.710 5.190 4.480 0.000 0.000 0.276 222 M C -2.205 174.090 176.300 -0.008 0.000 1.245 222 M CA -1.110 54.211 55.300 0.034 0.000 0.871 222 M CB 2.852 35.500 32.600 0.081 0.000 1.722 222 M HN -0.153 nan 8.290 nan 0.000 0.473 223 A N 1.148 123.918 122.820 -0.084 0.000 2.381 223 A HA 0.665 4.985 4.320 0.000 0.000 0.299 223 A C -1.163 176.378 177.584 -0.072 0.000 1.049 223 A CA -0.362 51.656 52.037 -0.031 0.000 0.715 223 A CB 1.642 20.667 19.000 0.042 0.000 1.222 223 A HN 0.959 nan 8.150 nan 0.000 0.428 224 D N 1.100 121.507 120.400 0.012 0.000 2.838 224 D HA 0.018 4.658 4.640 0.000 0.000 0.245 224 D C 2.063 178.427 176.300 0.106 0.000 1.424 224 D CA 1.888 55.898 54.000 0.016 0.000 1.214 224 D CB 0.110 40.901 40.800 -0.016 0.000 0.937 224 D HN 0.488 nan 8.370 nan 0.000 0.232 225 T N -1.628 112.972 114.554 0.077 0.000 3.072 225 T HA -0.003 4.347 4.350 0.000 0.000 0.266 225 T C 1.495 176.268 174.700 0.121 0.000 1.127 225 T CA 0.872 63.025 62.100 0.089 0.000 1.107 225 T CB -0.988 67.910 68.868 0.049 0.000 0.910 225 T HN 0.418 nan 8.240 nan 0.000 0.513 226 C N 0.502 119.889 119.300 0.145 0.000 4.320 226 C HA -0.177 4.283 4.460 0.000 0.000 0.281 226 C C 2.445 177.539 174.990 0.172 0.000 1.432 226 C CA -0.093 59.032 59.018 0.179 0.000 1.884 226 C CB -2.411 25.454 27.740 0.207 0.000 1.378 226 C HN 0.805 nan 8.230 nan 0.000 0.771 227 G N -0.188 108.681 108.800 0.116 0.000 2.422 227 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 227 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 227 G C 1.304 176.262 174.900 0.097 0.000 1.146 227 G CA 1.816 46.974 45.100 0.096 0.000 0.769 227 G HN 0.599 nan 8.290 nan 0.000 0.547 228 T N 1.689 116.289 114.554 0.077 0.000 2.732 228 T HA -0.088 4.262 4.350 0.000 0.000 0.261 228 T C 2.466 177.271 174.700 0.174 0.000 1.040 228 T CA 1.277 63.429 62.100 0.086 0.000 1.145 228 T CB -0.250 68.659 68.868 0.069 0.000 0.866 228 T HN 0.505 nan 8.240 nan 0.000 0.427 229 I N -0.286 120.415 120.570 0.220 0.000 2.394 229 I HA -0.084 4.086 4.170 0.000 0.000 0.251 229 I C 2.375 178.720 176.117 0.379 0.000 1.136 229 I CA 0.961 62.454 61.300 0.322 0.000 1.425 229 I CB -1.041 37.176 38.000 0.362 0.000 1.079 229 I HN 0.202 nan 8.210 nan 0.000 0.425 230 C N 1.266 120.762 119.300 0.327 0.000 2.446 230 C HA -0.117 4.343 4.460 0.000 0.000 0.277 230 C C 2.753 177.756 174.990 0.021 0.000 1.275 230 C CA 1.122 60.226 59.018 0.143 0.000 1.727 230 C CB -1.482 26.373 27.740 0.192 0.000 2.010 230 C HN 0.577 nan 8.230 nan 0.000 0.486 231 H N 0.710 119.784 119.070 0.006 0.000 2.395 231 H HA 0.052 4.608 4.556 0.000 0.000 0.299 231 H C 2.332 177.650 175.328 -0.017 0.000 1.070 231 H CA 1.662 57.702 56.048 -0.015 0.000 1.356 231 H CB -0.426 29.339 29.762 0.004 0.000 1.401 231 H HN 0.452 nan 8.280 nan 0.000 0.524 232 A N 0.713 123.616 122.820 0.138 0.000 1.933 232 A HA -0.104 4.216 4.320 0.000 0.000 0.218 232 A C 2.531 180.130 177.584 0.024 0.000 1.175 232 A CA 1.545 53.637 52.037 0.093 0.000 0.628 232 A CB -1.006 18.073 19.000 0.131 0.000 0.814 232 A HN 0.462 nan 8.150 nan 0.000 0.444 233 A N 0.113 122.898 122.820 -0.059 0.000 1.902 233 A HA -0.201 4.119 4.320 0.000 0.000 0.217 233 A C 1.812 179.294 177.584 -0.171 0.000 1.181 233 A CA 1.846 53.765 52.037 -0.197 0.000 0.623 233 A CB -0.573 18.035 19.000 -0.653 0.000 0.818 233 A HN 0.485 nan 8.150 nan 0.000 0.443 234 D N -0.385 119.910 120.400 -0.176 0.000 2.097 234 D HA -0.161 4.479 4.640 0.000 0.000 0.195 234 D C 1.924 178.175 176.300 -0.081 0.000 0.989 234 D CA 1.763 55.676 54.000 -0.144 0.000 0.827 234 D CB -0.246 40.451 40.800 -0.171 0.000 0.966 234 D HN 0.398 nan 8.370 nan 0.000 0.456 235 K N 0.975 121.347 120.400 -0.046 0.000 2.044 235 K HA -0.107 4.213 4.320 0.000 0.000 0.210 235 K C 2.253 178.848 176.600 -0.008 0.000 1.049 235 K CA 0.882 57.162 56.287 -0.013 0.000 0.927 235 K CB -0.544 31.967 32.500 0.019 0.000 0.713 235 K HN 0.109 nan 8.250 nan 0.000 0.443 236 L N 0.063 121.284 121.223 -0.005 0.000 2.017 236 L HA -0.165 4.175 4.340 0.000 0.000 0.208 236 L C 2.367 179.233 176.870 -0.006 0.000 1.073 236 L CA 1.147 55.992 54.840 0.009 0.000 0.745 236 L CB -0.426 41.651 42.059 0.029 0.000 0.894 236 L HN 0.193 nan 8.230 nan 0.000 0.432 237 L N -1.031 120.174 121.223 -0.030 0.000 2.046 237 L HA -0.201 4.139 4.340 0.000 0.000 0.208 237 L C 2.683 179.538 176.870 -0.026 0.000 1.077 237 L CA 1.113 55.933 54.840 -0.033 0.000 0.747 237 L CB -0.527 41.497 42.059 -0.059 0.000 0.896 237 L HN 0.204 nan 8.230 nan 0.000 0.432 238 S N -0.076 115.606 115.700 -0.030 0.000 2.419 238 S HA -0.126 4.344 4.470 0.000 0.000 0.233 238 S C 1.869 176.462 174.600 -0.012 0.000 1.016 238 S CA 1.150 59.336 58.200 -0.023 0.000 0.974 238 S CB -0.187 62.998 63.200 -0.025 0.000 0.786 238 S HN 0.498 nan 8.310 nan 0.000 0.492 239 A N 0.054 122.870 122.820 -0.007 0.000 2.251 239 A HA 0.520 4.840 4.320 0.000 0.000 0.209 239 A C 1.505 179.089 177.584 -0.001 0.000 1.187 239 A CA 0.686 52.722 52.037 -0.001 0.000 0.823 239 A CB -0.500 18.503 19.000 0.005 0.000 0.846 239 A HN 0.809 nan 8.150 nan 0.000 0.486 240 G N -2.075 106.724 108.800 -0.002 0.000 2.148 240 G HA2 0.158 4.118 3.960 0.000 0.000 0.203 240 G HA3 0.158 4.118 3.960 0.000 0.000 0.203 240 G C 0.349 175.254 174.900 0.008 0.000 0.993 240 G CA 0.067 45.167 45.100 0.001 0.000 0.661 240 G HN 1.490 nan 8.290 nan 0.000 0.518 241 A N 0.097 122.925 122.820 0.013 0.000 2.425 241 A HA 0.676 4.996 4.320 0.000 0.000 0.249 241 A C 1.578 179.179 177.584 0.028 0.000 1.084 241 A CA 1.379 53.433 52.037 0.029 0.000 0.781 241 A CB 0.340 19.364 19.000 0.040 0.000 1.019 241 A HN 0.674 nan 8.150 nan 0.000 0.490 242 T N 1.784 116.364 114.554 0.044 0.000 2.737 242 T HA 0.008 4.358 4.350 0.000 0.000 0.265 242 T C 0.792 175.518 174.700 0.044 0.000 1.038 242 T CA 1.787 63.913 62.100 0.043 0.000 1.144 242 T CB -0.216 68.687 68.868 0.058 0.000 0.866 242 T HN 0.884 nan 8.240 nan 0.000 0.434 243 R N -0.608 119.935 120.500 0.072 0.000 2.692 243 R HA 0.657 4.997 4.340 0.000 0.000 0.269 243 R C -2.286 174.070 176.300 0.094 0.000 1.030 243 R CA -0.855 55.274 56.100 0.049 0.000 0.882 243 R CB 1.320 31.646 30.300 0.044 0.000 1.250 243 R HN -0.036 nan 8.270 nan 0.000 0.465 244 V N 1.727 121.659 119.914 0.031 0.000 2.555 244 V HA 0.529 4.649 4.120 0.000 0.000 0.302 244 V C -1.189 174.986 176.094 0.134 0.000 1.038 244 V CA -0.644 61.733 62.300 0.130 0.000 0.887 244 V CB 1.485 33.349 31.823 0.068 0.000 0.991 244 V HN 0.613 nan 8.190 nan 0.000 0.434 245 Y N 1.457 121.918 120.300 0.269 0.000 2.598 245 Y HA 0.822 5.372 4.550 0.000 0.000 0.340 245 Y C 0.241 176.252 175.900 0.185 0.000 1.038 245 Y CA -0.776 57.464 58.100 0.234 0.000 1.100 245 Y CB 2.300 40.876 38.460 0.193 0.000 1.281 245 Y HN 0.708 nan 8.280 nan 0.000 0.488 246 A N 2.588 125.491 122.820 0.138 0.000 2.375 246 A HA 0.776 5.096 4.320 0.000 0.000 0.295 246 A C -1.520 176.012 177.584 -0.087 0.000 1.066 246 A CA -0.478 51.549 52.037 -0.017 0.000 0.722 246 A CB 0.418 19.216 19.000 -0.338 0.000 1.206 246 A HN 0.668 nan 8.150 nan 0.000 0.435 247 I N 4.324 124.861 120.570 -0.056 0.000 2.439 247 I HA 0.357 4.527 4.170 0.000 0.000 0.283 247 I C -1.107 174.950 176.117 -0.100 0.000 1.023 247 I CA -0.571 60.650 61.300 -0.132 0.000 1.100 247 I CB 1.409 39.324 38.000 -0.142 0.000 1.238 247 I HN 0.365 nan 8.210 nan 0.000 0.445 248 L N 4.610 125.760 121.223 -0.121 0.000 2.342 248 L HA 0.404 4.744 4.340 0.000 0.000 0.271 248 L C 1.219 177.979 176.870 -0.182 0.000 1.008 248 L CA -0.380 54.389 54.840 -0.117 0.000 0.818 248 L CB 1.318 43.316 42.059 -0.102 0.000 1.296 248 L HN 0.572 nan 8.230 nan 0.000 0.427 249 T N -0.389 114.024 114.554 -0.235 0.000 2.809 249 T HA -0.021 4.329 4.350 0.000 0.000 0.260 249 T C 0.574 175.001 174.700 -0.456 0.000 1.039 249 T CA 0.872 62.747 62.100 -0.375 0.000 1.141 249 T CB -0.066 68.502 68.868 -0.500 0.000 0.869 249 T HN 0.480 nan 8.240 nan 0.000 0.437 250 H N 0.830 119.825 119.070 -0.125 0.000 2.597 250 H HA 0.504 5.060 4.556 0.000 0.000 0.303 250 H C 0.310 175.450 175.328 -0.314 0.000 1.057 250 H CA -0.525 55.421 56.048 -0.171 0.000 1.261 250 H CB 0.897 30.585 29.762 -0.123 0.000 1.397 250 H HN 0.405 nan 8.280 nan 0.000 0.461 251 G N 4.337 112.936 108.800 -0.336 0.000 2.857 251 G HA2 0.181 4.141 3.960 0.000 0.000 0.326 251 G HA3 0.181 4.141 3.960 0.000 0.000 0.326 251 G C 0.999 175.411 174.900 -0.814 0.000 0.950 251 G CA -0.364 44.194 45.100 -0.903 0.000 1.400 251 G HN 0.492 nan 8.290 nan 0.000 0.473 252 I N 1.897 122.100 120.570 -0.612 0.000 2.193 252 I HA 0.045 4.215 4.170 0.000 0.000 0.240 252 I C 1.611 177.645 176.117 -0.138 0.000 1.084 252 I CA 0.665 61.791 61.300 -0.289 0.000 1.365 252 I CB -1.289 36.607 38.000 -0.173 0.000 1.064 252 I HN 0.592 nan 8.210 nan 0.000 0.410 253 F N 1.932 121.873 119.950 -0.015 0.000 2.943 253 F HA -0.228 4.299 4.527 -0.000 0.000 0.258 253 F C 1.008 176.802 175.800 -0.009 0.000 0.995 253 F CA -0.159 57.835 58.000 -0.010 0.000 0.896 253 F CB -1.589 37.406 39.000 -0.008 0.000 0.821 253 F HN 0.238 nan 8.300 nan 0.000 0.828 254 S N 0.052 115.836 115.700 0.140 0.000 2.707 254 S HA 0.836 5.306 4.470 0.000 0.000 0.276 254 S C 1.086 175.725 174.600 0.064 0.000 1.179 254 S CA -0.145 58.098 58.200 0.073 0.000 0.992 254 S CB 1.783 64.996 63.200 0.021 0.000 1.030 254 S HN 1.445 nan 8.310 nan 0.000 0.554 255 G N 1.636 110.458 108.800 0.036 0.000 2.651 255 G HA2 -0.269 3.691 3.960 0.000 0.000 0.315 255 G HA3 -0.269 3.691 3.960 0.000 0.000 0.315 255 G C -1.172 173.744 174.900 0.026 0.000 1.258 255 G CA 0.240 45.356 45.100 0.026 0.000 1.002 255 G HN 0.875 nan 8.290 nan 0.000 0.551 256 P HA 0.300 nan 4.420 nan 0.000 0.249 256 P C 1.740 179.057 177.300 0.029 0.000 1.229 256 P CA 1.562 64.676 63.100 0.022 0.000 0.788 256 P CB -0.151 31.564 31.700 0.025 0.000 1.072 257 A N 1.817 124.668 122.820 0.052 0.000 1.882 257 A HA -0.244 4.076 4.320 0.000 0.000 0.220 257 A C 2.155 179.718 177.584 -0.035 0.000 1.253 257 A CA 2.044 54.116 52.037 0.059 0.000 0.664 257 A CB -1.425 17.672 19.000 0.161 0.000 0.838 257 A HN 0.079 nan 8.150 nan 0.000 0.460 258 I N 0.071 120.600 120.570 -0.069 0.000 2.194 258 I HA -0.204 3.966 4.170 0.000 0.000 0.246 258 I C 2.644 178.725 176.117 -0.061 0.000 1.093 258 I CA 2.093 63.324 61.300 -0.115 0.000 1.355 258 I CB -1.618 36.341 38.000 -0.069 0.000 1.046 258 I HN 0.286 nan 8.210 nan 0.000 0.413 259 S N -0.018 115.664 115.700 -0.030 0.000 2.383 259 S HA -0.142 4.328 4.470 0.000 0.000 0.227 259 S C 2.104 176.705 174.600 0.002 0.000 1.026 259 S CA 0.926 59.117 58.200 -0.015 0.000 0.981 259 S CB -0.171 63.021 63.200 -0.013 0.000 0.818 259 S HN 0.313 nan 8.310 nan 0.000 0.472 260 R N 0.896 121.405 120.500 0.015 0.000 2.092 260 R HA 0.133 4.473 4.340 0.000 0.000 0.231 260 R C 1.953 178.294 176.300 0.068 0.000 1.119 260 R CA 1.045 57.173 56.100 0.047 0.000 0.970 260 R CB -0.269 30.077 30.300 0.076 0.000 0.864 260 R HN 0.400 nan 8.270 nan 0.000 0.440 261 I N 0.421 121.015 120.570 0.039 0.000 2.406 261 I HA -0.201 3.969 4.170 0.000 0.000 0.249 261 I C 1.398 177.554 176.117 0.065 0.000 1.122 261 I CA 0.736 62.081 61.300 0.074 0.000 1.431 261 I CB -0.269 37.668 38.000 -0.105 0.000 1.087 261 I HN 0.191 nan 8.210 nan 0.000 0.424 262 N N 1.312 120.019 118.700 0.011 0.000 2.364 262 N HA -0.139 4.601 4.740 0.000 0.000 0.183 262 N C 1.035 176.555 175.510 0.016 0.000 1.022 262 N CA 1.221 54.277 53.050 0.010 0.000 0.883 262 N CB -0.393 38.094 38.487 -0.000 0.000 0.965 262 N HN 0.552 nan 8.380 nan 0.000 0.438 263 N N -0.278 118.432 118.700 0.016 0.000 2.236 263 N HA 0.171 4.912 4.740 0.000 0.000 0.196 263 N C 0.131 175.628 175.510 -0.022 0.000 1.114 263 N CA -0.347 52.702 53.050 -0.003 0.000 0.859 263 N CB 0.654 39.136 38.487 -0.008 0.000 0.982 263 N HN 0.069 nan 8.380 nan 0.000 0.493 264 A N 0.752 123.573 122.820 0.003 0.000 2.304 264 A HA 0.251 4.571 4.320 0.000 0.000 0.271 264 A C 0.931 178.435 177.584 -0.134 0.000 1.091 264 A CA -0.645 51.337 52.037 -0.092 0.000 0.812 264 A CB 0.195 19.158 19.000 -0.061 0.000 1.056 264 A HN 0.527 nan 8.150 nan 0.000 0.489 265 C N -0.246 118.884 119.300 -0.283 0.000 2.389 265 C HA 0.549 5.009 4.460 0.000 0.000 0.416 265 C C 0.044 174.888 174.990 -0.244 0.000 1.304 265 C CA -1.037 57.849 59.018 -0.220 0.000 1.675 265 C CB -2.952 24.662 27.740 -0.211 0.000 1.989 265 C HN 0.422 nan 8.230 nan 0.000 0.591 266 F N 0.907 120.813 119.950 -0.073 0.000 2.384 266 F HA 0.333 4.860 4.527 -0.000 0.000 0.338 266 F C 1.731 177.432 175.800 -0.165 0.000 1.103 266 F CA -0.242 57.693 58.000 -0.108 0.000 1.157 266 F CB 0.945 39.898 39.000 -0.079 0.000 1.167 266 F HN 0.197 nan 8.300 nan 0.000 0.529 267 E N 2.205 122.351 120.200 -0.090 0.000 2.112 267 E HA 0.211 4.561 4.350 0.000 0.000 0.190 267 E C -0.385 176.116 176.600 -0.165 0.000 0.979 267 E CA 0.804 57.043 56.400 -0.268 0.000 0.814 267 E CB 0.311 29.556 29.700 -0.759 0.000 0.762 267 E HN 0.622 nan 8.360 nan 0.000 0.460 268 A N -1.223 121.507 122.820 -0.150 0.000 2.583 268 A HA 0.546 4.866 4.320 0.000 0.000 0.292 268 A C -1.734 175.803 177.584 -0.078 0.000 1.045 268 A CA -0.518 51.518 52.037 -0.002 0.000 0.672 268 A CB 1.372 20.501 19.000 0.214 0.000 1.283 268 A HN -0.038 nan 8.150 nan 0.000 0.419 269 V N 1.406 121.228 119.914 -0.153 0.000 2.443 269 V HA 0.537 4.657 4.120 0.000 0.000 0.293 269 V C -0.513 175.469 176.094 -0.187 0.000 1.021 269 V CA -0.535 61.602 62.300 -0.272 0.000 0.848 269 V CB 1.392 32.988 31.823 -0.377 0.000 0.998 269 V HN 0.791 nan 8.190 nan 0.000 0.424 270 V N 6.024 125.783 119.914 -0.258 0.000 2.435 270 V HA 0.780 4.900 4.120 0.000 0.000 0.290 270 V C -0.077 175.871 176.094 -0.242 0.000 1.030 270 V CA -0.496 61.582 62.300 -0.369 0.000 0.881 270 V CB 1.778 33.095 31.823 -0.844 0.000 0.983 270 V HN 0.760 nan 8.190 nan 0.000 0.445 271 V N 1.042 120.849 119.914 -0.178 0.000 3.159 271 V HA 0.866 4.986 4.120 0.000 0.000 0.308 271 V C -0.010 176.003 176.094 -0.134 0.000 1.190 271 V CA -0.421 61.795 62.300 -0.140 0.000 1.037 271 V CB 1.852 33.630 31.823 -0.076 0.000 1.060 271 V HN 0.885 nan 8.190 nan 0.000 0.437 272 T N -0.377 114.095 114.554 -0.137 0.000 2.810 272 T HA 0.368 4.718 4.350 0.000 0.000 0.277 272 T C 0.494 175.161 174.700 -0.055 0.000 0.973 272 T CA 0.077 62.119 62.100 -0.096 0.000 0.949 272 T CB 0.787 69.590 68.868 -0.109 0.000 1.075 272 T HN 1.134 nan 8.240 nan 0.000 0.537 273 N N -0.564 118.121 118.700 -0.024 0.000 2.378 273 N HA 0.045 4.785 4.740 0.000 0.000 0.243 273 N C 1.233 176.748 175.510 0.009 0.000 1.137 273 N CA 0.118 53.168 53.050 -0.001 0.000 0.862 273 N CB -0.645 37.850 38.487 0.013 0.000 1.116 273 N HN 0.819 nan 8.380 nan 0.000 0.499 274 T N -2.200 112.363 114.554 0.014 0.000 2.977 274 T HA 0.059 4.409 4.350 0.000 0.000 0.271 274 T C 0.780 175.502 174.700 0.038 0.000 1.105 274 T CA 0.663 62.800 62.100 0.061 0.000 1.116 274 T CB -0.062 68.916 68.868 0.184 0.000 0.878 274 T HN 0.275 nan 8.240 nan 0.000 0.509 275 I N 2.179 122.753 120.570 0.007 0.000 2.582 275 I HA 0.368 4.538 4.170 0.000 0.000 0.292 275 I C -2.537 173.570 176.117 -0.016 0.000 1.066 275 I CA -3.176 58.106 61.300 -0.030 0.000 1.053 275 I CB 2.648 40.610 38.000 -0.063 0.000 1.241 275 I HN -0.155 nan 8.210 nan 0.000 0.421 276 P HA -0.019 nan 4.420 nan 0.000 0.262 276 P C -0.595 176.735 177.300 0.049 0.000 1.182 276 P CA 0.171 63.288 63.100 0.030 0.000 0.761 276 P CB 1.278 33.006 31.700 0.047 0.000 0.795 277 Q N 1.463 121.304 119.800 0.068 0.000 2.211 277 Q HA 0.024 4.364 4.340 0.000 0.000 0.242 277 Q C 1.435 177.485 176.000 0.084 0.000 0.825 277 Q CA 0.521 56.382 55.803 0.096 0.000 0.951 277 Q CB 0.067 28.862 28.738 0.094 0.000 1.130 277 Q HN 0.322 nan 8.270 nan 0.000 0.496 278 E N 0.692 120.932 120.200 0.067 0.000 2.049 278 E HA -0.217 4.133 4.350 0.000 0.000 0.198 278 E C 1.027 177.650 176.600 0.038 0.000 1.007 278 E CA 2.051 58.479 56.400 0.047 0.000 0.809 278 E CB -0.216 29.511 29.700 0.044 0.000 0.749 278 E HN 0.458 nan 8.360 nan 0.000 0.450 279 D N 0.509 120.946 120.400 0.063 0.000 2.123 279 D HA -0.148 4.492 4.640 0.000 0.000 0.196 279 D C 1.659 178.010 176.300 0.085 0.000 0.992 279 D CA 1.231 55.272 54.000 0.069 0.000 0.833 279 D CB -0.011 40.855 40.800 0.109 0.000 0.954 279 D HN 0.004 nan 8.370 nan 0.000 0.455 280 K N 0.372 120.836 120.400 0.106 0.000 2.057 280 K HA -0.052 4.268 4.320 0.000 0.000 0.207 280 K C 2.149 178.773 176.600 0.041 0.000 1.049 280 K CA 0.860 57.210 56.287 0.106 0.000 0.931 280 K CB -0.374 32.212 32.500 0.144 0.000 0.714 280 K HN 0.339 nan 8.250 nan 0.000 0.440 281 M N 0.921 120.533 119.600 0.021 0.000 2.159 281 M HA -0.157 4.323 4.480 0.000 0.000 0.263 281 M C 2.084 178.354 176.300 -0.050 0.000 1.063 281 M CA 1.559 56.853 55.300 -0.011 0.000 1.110 281 M CB -0.380 32.223 32.600 0.004 0.000 1.374 281 M HN 0.065 nan 8.290 nan 0.000 0.411 282 K N -0.412 119.924 120.400 -0.107 0.000 2.074 282 K HA -0.177 4.143 4.320 0.000 0.000 0.209 282 K C 1.586 178.015 176.600 -0.284 0.000 1.048 282 K CA 1.152 57.301 56.287 -0.231 0.000 0.926 282 K CB -0.259 32.019 32.500 -0.371 0.000 0.713 282 K HN 0.481 nan 8.250 nan 0.000 0.444 283 H N -1.990 117.074 119.070 -0.010 0.000 2.539 283 H HA 0.134 4.690 4.556 0.000 0.000 0.269 283 H C -0.160 175.147 175.328 -0.036 0.000 0.980 283 H CA 0.146 56.182 56.048 -0.018 0.000 1.152 283 H CB 0.164 29.916 29.762 -0.017 0.000 1.407 283 H HN 0.071 nan 8.280 nan 0.000 0.564 284 C N 2.078 121.393 119.300 0.026 0.000 2.679 284 C HA 0.229 4.689 4.460 0.000 0.000 0.354 284 C C 1.564 176.535 174.990 -0.032 0.000 1.067 284 C CA -0.343 58.662 59.018 -0.022 0.000 1.317 284 C CB -0.058 27.628 27.740 -0.091 0.000 1.843 284 C HN 0.482 nan 8.230 nan 0.000 0.459 285 S N 3.083 118.773 115.700 -0.016 0.000 2.501 285 S HA -0.005 4.465 4.470 0.000 0.000 0.220 285 S C 1.349 175.947 174.600 -0.002 0.000 0.997 285 S CA 0.332 58.528 58.200 -0.006 0.000 0.919 285 S CB -0.167 63.036 63.200 0.004 0.000 0.778 285 S HN 0.853 nan 8.310 nan 0.000 0.523 286 K N 0.784 121.174 120.400 -0.017 0.000 2.442 286 K HA 0.198 4.518 4.320 0.000 0.000 0.198 286 K C 0.124 176.700 176.600 -0.040 0.000 1.042 286 K CA 0.398 56.676 56.287 -0.015 0.000 0.958 286 K CB -0.218 32.270 32.500 -0.019 0.000 0.766 286 K HN 0.479 nan 8.250 nan 0.000 0.474 287 I N 1.818 122.354 120.570 -0.058 0.000 2.395 287 I HA 0.044 4.214 4.170 0.000 0.000 0.289 287 I C -0.071 176.044 176.117 -0.004 0.000 1.023 287 I CA -0.142 61.124 61.300 -0.057 0.000 1.350 287 I CB 1.075 39.030 38.000 -0.076 0.000 1.409 287 I HN 0.050 nan 8.210 nan 0.000 0.507 288 Q N 4.728 124.522 119.800 -0.010 0.000 2.375 288 Q HA 0.593 4.933 4.340 0.000 0.000 0.271 288 Q C -1.390 174.591 176.000 -0.031 0.000 1.074 288 Q CA -0.799 55.016 55.803 0.020 0.000 0.808 288 Q CB 3.433 32.224 28.738 0.088 0.000 1.327 288 Q HN 0.390 nan 8.270 nan 0.000 0.441 289 V N 3.217 123.135 119.914 0.006 0.000 2.459 289 V HA 0.471 4.591 4.120 0.000 0.000 0.295 289 V C -0.321 175.770 176.094 -0.004 0.000 1.029 289 V CA -0.618 61.675 62.300 -0.012 0.000 0.874 289 V CB 1.609 33.443 31.823 0.018 0.000 0.985 289 V HN 0.660 nan 8.190 nan 0.000 0.438 290 I N 3.444 123.987 120.570 -0.046 0.000 2.331 290 I HA 0.288 4.458 4.170 0.000 0.000 0.292 290 I C -0.198 175.921 176.117 0.003 0.000 0.998 290 I CA -0.312 60.985 61.300 -0.006 0.000 1.267 290 I CB 1.482 39.452 38.000 -0.050 0.000 1.386 290 I HN 0.606 nan 8.210 nan 0.000 0.476 291 D N 6.709 127.127 120.400 0.028 0.000 2.317 291 D HA 0.213 4.853 4.640 0.000 0.000 0.252 291 D C 0.333 176.646 176.300 0.021 0.000 1.174 291 D CA -0.265 53.749 54.000 0.024 0.000 0.866 291 D CB 1.055 41.874 40.800 0.031 0.000 1.127 291 D HN 0.416 nan 8.370 nan 0.000 0.467 292 I N 0.985 121.563 120.570 0.014 0.000 3.974 292 I HA 0.182 4.352 4.170 0.000 0.000 0.334 292 I C 1.604 177.735 176.117 0.022 0.000 1.437 292 I CA -0.238 61.072 61.300 0.017 0.000 1.113 292 I CB -0.484 37.518 38.000 0.004 0.000 1.063 292 I HN 0.262 nan 8.210 nan 0.000 0.400 293 S N 2.504 118.216 115.700 0.021 0.000 2.383 293 S HA -0.292 4.178 4.470 0.000 0.000 0.229 293 S C 1.867 176.478 174.600 0.018 0.000 1.030 293 S CA 1.838 60.049 58.200 0.018 0.000 1.002 293 S CB -0.845 62.364 63.200 0.016 0.000 0.829 293 S HN 0.612 nan 8.310 nan 0.000 0.467 294 M N 1.407 121.021 119.600 0.024 0.000 2.213 294 M HA 0.213 4.693 4.480 0.000 0.000 0.263 294 M C 2.017 178.339 176.300 0.037 0.000 1.062 294 M CA 1.360 56.676 55.300 0.027 0.000 1.105 294 M CB -1.093 31.528 32.600 0.035 0.000 1.385 294 M HN 0.208 nan 8.290 nan 0.000 0.417 295 I N 0.157 120.753 120.570 0.043 0.000 2.252 295 I HA -0.206 3.964 4.170 0.000 0.000 0.245 295 I C 2.381 178.528 176.117 0.049 0.000 1.102 295 I CA 1.224 62.559 61.300 0.058 0.000 1.385 295 I CB -0.455 37.582 38.000 0.062 0.000 1.064 295 I HN 0.296 nan 8.210 nan 0.000 0.414 296 L N 0.488 121.731 121.223 0.033 0.000 2.056 296 L HA -0.154 4.186 4.340 0.000 0.000 0.207 296 L C 2.885 179.754 176.870 -0.002 0.000 1.078 296 L CA 1.228 56.082 54.840 0.023 0.000 0.749 296 L CB -0.730 41.341 42.059 0.020 0.000 0.901 296 L HN 0.220 nan 8.230 nan 0.000 0.433 297 A N 0.059 122.874 122.820 -0.009 0.000 1.908 297 A HA -0.276 4.044 4.320 0.000 0.000 0.218 297 A C 2.189 179.751 177.584 -0.037 0.000 1.181 297 A CA 2.077 54.092 52.037 -0.037 0.000 0.627 297 A CB -0.472 18.513 19.000 -0.025 0.000 0.818 297 A HN 0.411 nan 8.150 nan 0.000 0.445 298 E N 0.000 120.201 120.200 0.001 0.000 2.072 298 E HA -0.016 4.334 4.350 0.000 0.000 0.191 298 E C 2.009 178.620 176.600 0.018 0.000 0.985 298 E CA 1.402 57.812 56.400 0.016 0.000 0.801 298 E CB -0.397 29.337 29.700 0.056 0.000 0.750 298 E HN 0.478 nan 8.360 nan 0.000 0.452 299 A N 0.439 123.278 122.820 0.032 0.000 1.933 299 A HA -0.128 4.192 4.320 0.000 0.000 0.218 299 A C 2.273 179.876 177.584 0.032 0.000 1.175 299 A CA 1.407 53.475 52.037 0.053 0.000 0.628 299 A CB -0.633 18.412 19.000 0.075 0.000 0.814 299 A HN 0.354 nan 8.150 nan 0.000 0.444 300 I N -1.207 119.331 120.570 -0.054 0.000 2.202 300 I HA -0.228 3.942 4.170 0.000 0.000 0.242 300 I C 2.715 178.717 176.117 -0.193 0.000 1.091 300 I CA 1.587 62.748 61.300 -0.231 0.000 1.368 300 I CB -0.316 37.412 38.000 -0.454 0.000 1.058 300 I HN 0.356 nan 8.210 nan 0.000 0.410 301 R N 1.147 121.579 120.500 -0.114 0.000 2.091 301 R HA -0.159 4.181 4.340 0.000 0.000 0.238 301 R C 2.456 178.774 176.300 0.030 0.000 1.136 301 R CA 1.519 57.597 56.100 -0.038 0.000 0.959 301 R CB -0.061 30.219 30.300 -0.033 0.000 0.856 301 R HN 0.297 nan 8.270 nan 0.000 0.437 302 R N -0.967 119.545 120.500 0.019 0.000 2.090 302 R HA -0.018 4.322 4.340 0.000 0.000 0.228 302 R C 2.247 178.580 176.300 0.055 0.000 1.110 302 R CA 1.604 57.717 56.100 0.021 0.000 0.973 302 R CB -0.295 30.009 30.300 0.006 0.000 0.869 302 R HN 0.217 nan 8.270 nan 0.000 0.440 303 T N 0.089 114.709 114.554 0.110 0.000 2.684 303 T HA -0.206 4.144 4.350 0.000 0.000 0.267 303 T C 1.622 176.447 174.700 0.209 0.000 1.036 303 T CA 1.858 64.069 62.100 0.185 0.000 1.148 303 T CB -0.352 68.729 68.868 0.354 0.000 0.863 303 T HN 0.388 nan 8.240 nan 0.000 0.436 304 H N 1.794 120.947 119.070 0.139 0.000 2.353 304 H HA 0.046 4.602 4.556 0.000 0.000 0.300 304 H C 1.885 177.252 175.328 0.066 0.000 1.090 304 H CA 1.461 57.596 56.048 0.145 0.000 1.327 304 H CB -0.190 29.631 29.762 0.099 0.000 1.383 304 H HN 0.168 nan 8.280 nan 0.000 0.508 305 N N -0.137 118.532 118.700 -0.052 0.000 2.398 305 N HA 0.048 4.788 4.740 0.000 0.000 0.188 305 N C 0.772 176.229 175.510 -0.088 0.000 1.122 305 N CA 0.915 53.891 53.050 -0.123 0.000 0.866 305 N CB 0.337 38.792 38.487 -0.053 0.000 0.970 305 N HN 0.584 nan 8.380 nan 0.000 0.462 306 G N 1.235 110.004 108.800 -0.051 0.000 2.198 306 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 306 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 306 G C -0.297 174.577 174.900 -0.044 0.000 1.042 306 G CA 0.100 45.172 45.100 -0.046 0.000 0.791 306 G HN 0.406 nan 8.290 nan 0.000 0.502 307 E N -0.154 120.023 120.200 -0.038 0.000 2.222 307 E HA 0.547 4.897 4.350 0.000 0.000 0.267 307 E C 0.408 176.980 176.600 -0.048 0.000 0.963 307 E CA -0.456 55.913 56.400 -0.051 0.000 0.837 307 E CB 1.326 30.987 29.700 -0.065 0.000 1.183 307 E HN 0.180 nan 8.360 nan 0.000 0.403 308 S N 0.561 116.223 115.700 -0.064 0.000 2.575 308 S HA -0.023 4.447 4.470 0.000 0.000 0.295 308 S C 0.592 175.158 174.600 -0.057 0.000 1.267 308 S CA -0.286 57.876 58.200 -0.064 0.000 1.074 308 S CB 0.234 63.395 63.200 -0.066 0.000 0.829 308 S HN 0.387 nan 8.310 nan 0.000 0.497 309 V N 4.948 124.812 119.914 -0.083 0.000 3.661 309 V HA 0.062 4.182 4.120 0.000 0.000 0.271 309 V C 2.236 178.133 176.094 -0.329 0.000 1.315 309 V CA 0.882 63.125 62.300 -0.094 0.000 1.072 309 V CB 0.082 31.889 31.823 -0.025 0.000 0.830 309 V HN 0.892 nan 8.190 nan 0.000 0.443 310 S N -0.197 115.227 115.700 -0.460 0.000 2.442 310 S HA -0.215 4.255 4.470 0.000 0.000 0.236 310 S C 1.883 176.181 174.600 -0.503 0.000 1.007 310 S CA 1.347 59.004 58.200 -0.904 0.000 0.965 310 S CB -0.383 62.549 63.200 -0.447 0.000 0.773 310 S HN 0.720 nan 8.310 nan 0.000 0.504 311 Y N 1.895 122.018 120.300 -0.294 0.000 2.256 311 Y HA -0.058 4.492 4.550 0.000 0.000 0.288 311 Y C 1.573 177.456 175.900 -0.029 0.000 1.155 311 Y CA 1.549 59.573 58.100 -0.128 0.000 1.203 311 Y CB -0.296 38.087 38.460 -0.129 0.000 0.980 311 Y HN 0.280 nan 8.280 nan 0.000 0.530 312 L N -1.060 120.129 121.223 -0.058 0.000 2.465 312 L HA -0.136 4.204 4.340 0.000 0.000 0.224 312 L C 1.613 178.632 176.870 0.249 0.000 1.145 312 L CA 0.100 54.967 54.840 0.045 0.000 0.834 312 L CB -0.570 41.575 42.059 0.145 0.000 0.944 312 L HN 0.165 nan 8.230 nan 0.000 0.451 313 F N 0.080 120.073 119.950 0.071 0.000 2.451 313 F HA -0.086 4.441 4.527 0.000 0.000 0.299 313 F C 1.879 177.680 175.800 0.003 0.000 1.101 313 F CA 0.588 58.670 58.000 0.138 0.000 1.436 313 F CB -0.714 38.395 39.000 0.182 0.000 1.074 313 F HN 0.188 nan 8.300 nan 0.000 0.553 314 S N -2.103 113.668 115.700 0.119 0.000 3.041 314 S HA 0.208 4.678 4.470 0.000 0.000 0.250 314 S C -0.463 174.074 174.600 -0.105 0.000 0.898 314 S CA -0.349 57.845 58.200 -0.010 0.000 1.100 314 S CB -0.389 62.802 63.200 -0.016 0.000 1.149 314 S HN 0.302 nan 8.310 nan 0.000 0.540 315 H N 0.504 119.442 119.070 -0.219 0.000 3.083 315 H HA 0.370 4.926 4.556 0.000 0.000 0.339 315 H C -1.659 173.551 175.328 -0.197 0.000 1.020 315 H CA -0.226 55.626 56.048 -0.327 0.000 1.360 315 H CB 2.133 31.384 29.762 -0.852 0.000 1.811 315 H HN 0.187 nan 8.280 nan 0.000 0.493 316 V N 7.846 127.785 119.914 0.042 0.000 2.353 316 V HA 0.151 4.271 4.120 0.000 0.000 0.264 316 V C -1.296 174.889 176.094 0.152 0.000 1.049 316 V CA -0.965 61.379 62.300 0.073 0.000 0.896 316 V CB 0.430 32.266 31.823 0.022 0.000 1.025 316 V HN 0.611 nan 8.190 nan 0.000 0.475 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.190 63.100 0.150 0.000 0.800 317 P CB 0.000 31.778 31.700 0.130 0.000 0.726