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 3gnq_1_H DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNTLRAF YENGKKHDLE IVAINDLGDA KTNAHLTQYD DATA SEQUENCE TAHGKFPGEV SVDGDYLVVN GDRIRVLANR NPAELPWGEL GVDVVMECTG DATA SEQUENCE FFTSKEKASA HLKGGAKKVI ISAPGGKDVD ATIVYGVNHD VLKAEHTVIS DATA SEQUENCE NASCTTNCLA PLVKPLNDKI GLETGLMTTI HAYTNDQVLT DVYHEDLRRA DATA SEQUENCE RSATHSQIPT KTGAAAAVGL VLPELNGKLD GYAIRVPTIN VSIVDLSFIA DATA SEQUENCE KRDTTAAEVN AIMKEASEGA LKGILGYNEA PLVSIDFNHN PASSTFDATL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTAIA LANAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.685 174.700 -0.025 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 I N 2.743 123.285 120.570 -0.046 0.000 2.395 2 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 2 I C 0.734 176.792 176.117 -0.099 0.000 1.023 2 I CA -0.246 61.011 61.300 -0.073 0.000 1.350 2 I CB 0.666 38.611 38.000 -0.091 0.000 1.409 2 I HN 0.399 nan 8.210 nan 0.000 0.507 3 R N 4.672 125.114 120.500 -0.095 0.000 2.312 3 R HA 0.718 5.058 4.340 -0.000 0.000 0.311 3 R C -1.139 175.059 176.300 -0.169 0.000 1.004 3 R CA -0.645 55.389 56.100 -0.109 0.000 0.902 3 R CB 1.423 31.685 30.300 -0.064 0.000 1.073 3 R HN 0.353 nan 8.270 nan 0.000 0.457 4 V N 1.605 121.394 119.914 -0.208 0.000 2.680 4 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 4 V C -0.448 175.470 176.094 -0.293 0.000 1.052 4 V CA -0.955 61.179 62.300 -0.276 0.000 0.908 4 V CB 1.957 33.595 31.823 -0.308 0.000 1.001 4 V HN 0.903 nan 8.190 nan 0.000 0.431 5 A N 4.625 127.192 122.820 -0.422 0.000 2.343 5 A HA 0.883 5.203 4.320 -0.000 0.000 0.316 5 A C -0.879 176.469 177.584 -0.393 0.000 1.104 5 A CA -0.520 51.218 52.037 -0.499 0.000 0.768 5 A CB 0.880 19.195 19.000 -1.143 0.000 1.213 5 A HN 0.770 nan 8.150 nan 0.000 0.456 6 I N 2.493 122.951 120.570 -0.188 0.000 2.307 6 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 6 I C -0.106 176.042 176.117 0.051 0.000 1.021 6 I CA -0.427 60.841 61.300 -0.053 0.000 1.224 6 I CB 1.215 39.262 38.000 0.077 0.000 1.376 6 I HN 0.631 nan 8.210 nan 0.000 0.470 7 N N 5.231 123.965 118.700 0.056 0.000 2.420 7 N HA 0.512 5.252 4.740 -0.000 0.000 0.249 7 N C -0.097 175.565 175.510 0.253 0.000 1.033 7 N CA 0.296 53.478 53.050 0.220 0.000 0.944 7 N CB 0.986 39.648 38.487 0.292 0.000 1.113 7 N HN 0.814 nan 8.380 nan 0.000 0.502 8 G N 3.242 112.206 108.800 0.274 0.000 3.081 8 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.603 8 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.603 8 G C -0.951 174.118 174.900 0.282 0.000 1.106 8 G CA -0.691 44.572 45.100 0.272 0.000 1.001 8 G HN 0.657 nan 8.290 nan 0.000 0.445 9 Y N 2.941 123.316 120.300 0.124 0.000 2.812 9 Y HA 0.491 5.041 4.550 -0.000 0.000 0.354 9 Y C 1.204 177.170 175.900 0.111 0.000 1.276 9 Y CA 0.212 58.374 58.100 0.103 0.000 1.639 9 Y CB -0.136 38.378 38.460 0.090 0.000 1.741 9 Y HN 0.709 nan 8.280 nan 0.000 0.479 10 G N 1.597 110.432 108.800 0.058 0.000 3.019 10 G HA2 0.139 4.099 3.960 -0.000 0.000 0.152 10 G HA3 0.139 4.099 3.960 -0.000 0.000 0.152 10 G C 0.585 175.481 174.900 -0.005 0.000 1.320 10 G CA -0.498 44.623 45.100 0.036 0.000 1.013 10 G HN 0.271 nan 8.290 nan 0.000 0.593 11 R N -0.544 119.992 120.500 0.060 0.000 2.096 11 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 11 R C 2.283 178.641 176.300 0.097 0.000 1.127 11 R CA 0.795 56.948 56.100 0.089 0.000 0.968 11 R CB -0.705 29.669 30.300 0.123 0.000 0.861 11 R HN 0.376 nan 8.270 nan 0.000 0.440 12 I N -0.528 120.104 120.570 0.103 0.000 2.385 12 I HA 0.003 4.173 4.170 -0.000 0.000 0.244 12 I C 2.408 178.570 176.117 0.075 0.000 1.089 12 I CA 1.134 62.515 61.300 0.135 0.000 1.410 12 I CB -1.797 36.324 38.000 0.203 0.000 1.117 12 I HN 0.152 nan 8.210 nan 0.000 0.429 13 G N 1.634 110.473 108.800 0.066 0.000 2.574 13 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 13 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 13 G C 1.894 176.758 174.900 -0.059 0.000 1.173 13 G CA 0.750 45.889 45.100 0.064 0.000 0.772 13 G HN 0.312 nan 8.290 nan 0.000 0.585 14 R N -0.118 120.180 120.500 -0.336 0.000 2.062 14 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 14 R C 2.434 178.655 176.300 -0.132 0.000 1.128 14 R CA 1.022 56.792 56.100 -0.549 0.000 0.960 14 R CB -0.416 29.491 30.300 -0.655 0.000 0.855 14 R HN 0.277 nan 8.270 nan 0.000 0.432 15 N N 0.164 118.856 118.700 -0.013 0.000 2.289 15 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 15 N C 1.582 177.088 175.510 -0.006 0.000 1.016 15 N CA 1.382 54.503 53.050 0.118 0.000 0.872 15 N CB -0.253 38.358 38.487 0.206 0.000 0.973 15 N HN 0.182 nan 8.380 nan 0.000 0.433 16 T N 2.048 116.576 114.554 -0.043 0.000 2.708 16 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 16 T C 2.075 176.772 174.700 -0.005 0.000 1.037 16 T CA 0.610 62.649 62.100 -0.100 0.000 1.146 16 T CB -0.285 68.529 68.868 -0.089 0.000 0.865 16 T HN 0.196 nan 8.240 nan 0.000 0.435 17 L N 0.758 122.042 121.223 0.103 0.000 1.989 17 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 17 L C 2.783 179.845 176.870 0.320 0.000 1.071 17 L CA 1.610 56.602 54.840 0.254 0.000 0.749 17 L CB -0.227 42.062 42.059 0.382 0.000 0.890 17 L HN 0.091 nan 8.230 nan 0.000 0.431 18 R N -0.185 120.430 120.500 0.192 0.000 2.096 18 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 18 R C 2.296 178.848 176.300 0.420 0.000 1.139 18 R CA 1.591 57.857 56.100 0.278 0.000 0.952 18 R CB -0.793 29.710 30.300 0.338 0.000 0.854 18 R HN 0.603 nan 8.270 nan 0.000 0.436 19 A N 0.758 123.654 122.820 0.127 0.000 1.940 19 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 19 A C 1.950 179.566 177.584 0.055 0.000 1.176 19 A CA 1.385 53.295 52.037 -0.212 0.000 0.631 19 A CB -0.668 17.880 19.000 -0.754 0.000 0.814 19 A HN 0.412 nan 8.150 nan 0.000 0.446 20 F N -0.708 119.201 119.950 -0.067 0.000 2.146 20 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 20 F C 2.000 177.753 175.800 -0.079 0.000 1.096 20 F CA 1.375 59.305 58.000 -0.117 0.000 1.275 20 F CB -0.517 38.334 39.000 -0.247 0.000 1.008 20 F HN 0.313 nan 8.300 nan 0.000 0.480 21 Y N 0.591 120.907 120.300 0.027 0.000 2.243 21 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 21 Y C 2.389 178.339 175.900 0.084 0.000 1.124 21 Y CA 1.535 59.634 58.100 -0.002 0.000 1.159 21 Y CB -0.593 38.038 38.460 0.286 0.000 1.008 21 Y HN 0.079 nan 8.280 nan 0.000 0.527 22 E N -0.051 120.379 120.200 0.383 0.000 2.338 22 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 22 E C 1.553 178.268 176.600 0.192 0.000 1.007 22 E CA 0.624 57.213 56.400 0.314 0.000 0.849 22 E CB -0.187 29.806 29.700 0.488 0.000 0.774 22 E HN 0.486 nan 8.360 nan 0.000 0.506 23 N N -0.413 118.357 118.700 0.117 0.000 2.373 23 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 23 N C 1.025 176.513 175.510 -0.036 0.000 1.082 23 N CA 0.852 53.933 53.050 0.051 0.000 0.885 23 N CB 0.738 39.267 38.487 0.069 0.000 0.977 23 N HN 0.199 nan 8.380 nan 0.000 0.462 24 G N 1.595 110.340 108.800 -0.091 0.000 2.184 24 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 24 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 24 G C 0.127 174.874 174.900 -0.255 0.000 0.995 24 G CA 0.073 45.100 45.100 -0.122 0.000 0.651 24 G HN 0.355 nan 8.290 nan 0.000 0.511 25 K N -1.009 119.083 120.400 -0.513 0.000 3.230 25 K HA -0.220 4.100 4.320 -0.000 0.000 0.285 25 K C 1.463 177.959 176.600 -0.172 0.000 1.196 25 K CA 1.436 57.293 56.287 -0.716 0.000 0.838 25 K CB -1.430 30.657 32.500 -0.690 0.000 1.262 25 K HN 0.576 nan 8.250 nan 0.000 0.492 26 K N 0.452 120.771 120.400 -0.134 0.000 2.209 26 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 26 K C 0.510 177.047 176.600 -0.105 0.000 1.048 26 K CA 1.119 57.331 56.287 -0.125 0.000 0.940 26 K CB -0.155 32.225 32.500 -0.199 0.000 0.729 26 K HN 0.410 nan 8.250 nan 0.000 0.451 27 H N 0.648 119.777 119.070 0.098 0.000 2.886 27 H HA -0.015 4.541 4.556 0.000 0.000 0.329 27 H C -0.148 175.253 175.328 0.121 0.000 1.044 27 H CA -0.031 56.073 56.048 0.093 0.000 1.456 27 H CB 0.600 30.416 29.762 0.089 0.000 1.464 27 H HN -0.043 nan 8.280 nan 0.000 0.573 28 D N 4.805 125.280 120.400 0.124 0.000 2.688 28 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 28 D C -0.779 175.533 176.300 0.020 0.000 1.116 28 D CA -0.268 53.773 54.000 0.069 0.000 1.023 28 D CB -0.517 40.300 40.800 0.029 0.000 1.100 28 D HN 0.358 nan 8.370 nan 0.000 0.487 29 L N -1.489 119.732 121.223 -0.003 0.000 2.409 29 L HA 0.732 5.072 4.340 -0.000 0.000 0.255 29 L C -1.012 175.753 176.870 -0.175 0.000 1.027 29 L CA -0.805 53.940 54.840 -0.159 0.000 0.834 29 L CB 2.039 43.908 42.059 -0.317 0.000 1.426 29 L HN -0.207 nan 8.230 nan 0.000 0.411 30 E N 1.832 121.927 120.200 -0.175 0.000 2.238 30 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 30 E C -0.848 175.635 176.600 -0.195 0.000 0.887 30 E CA -0.585 55.749 56.400 -0.109 0.000 0.769 30 E CB 3.134 32.843 29.700 0.014 0.000 1.187 30 E HN 0.618 nan 8.360 nan 0.000 0.416 31 I N 2.491 122.962 120.570 -0.164 0.000 2.301 31 I HA 0.030 4.200 4.170 -0.000 0.000 0.292 31 I C 1.428 177.542 176.117 -0.006 0.000 1.046 31 I CA -0.346 60.879 61.300 -0.125 0.000 1.282 31 I CB 0.827 38.777 38.000 -0.083 0.000 1.409 31 I HN 0.379 nan 8.210 nan 0.000 0.484 32 V N 3.310 123.208 119.914 -0.026 0.000 3.565 32 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 32 V C 0.650 176.775 176.094 0.052 0.000 1.231 32 V CA 0.478 62.800 62.300 0.037 0.000 1.100 32 V CB 0.263 32.107 31.823 0.036 0.000 0.807 32 V HN 0.661 nan 8.190 nan 0.000 0.454 33 A N -0.306 122.526 122.820 0.019 0.000 2.606 33 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 33 A C -1.324 176.271 177.584 0.020 0.000 1.082 33 A CA -0.606 51.468 52.037 0.060 0.000 0.685 33 A CB 1.850 21.000 19.000 0.249 0.000 1.284 33 A HN 0.286 nan 8.150 nan 0.000 0.408 34 I N 0.894 121.472 120.570 0.013 0.000 2.722 34 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 34 I C -1.037 175.112 176.117 0.053 0.000 1.161 34 I CA -0.619 60.656 61.300 -0.042 0.000 1.032 34 I CB 2.676 40.477 38.000 -0.331 0.000 1.244 34 I HN 0.721 nan 8.210 nan 0.000 0.421 35 N N 4.145 122.930 118.700 0.140 0.000 2.249 35 N HA 0.518 5.258 4.740 -0.000 0.000 0.296 35 N C -1.624 173.986 175.510 0.167 0.000 1.051 35 N CA -0.284 52.859 53.050 0.155 0.000 0.815 35 N CB 2.203 40.836 38.487 0.244 0.000 1.487 35 N HN 0.677 nan 8.380 nan 0.000 0.475 36 D N 1.550 122.027 120.400 0.128 0.000 3.376 36 D HA 0.205 4.845 4.640 -0.000 0.000 0.344 36 D C -0.137 176.220 176.300 0.096 0.000 1.428 36 D CA -0.298 53.791 54.000 0.148 0.000 0.949 36 D CB 0.693 41.608 40.800 0.193 0.000 1.451 36 D HN 0.276 nan 8.370 nan 0.000 0.578 37 L N 0.632 121.910 121.223 0.092 0.000 2.408 37 L HA 0.335 4.675 4.340 -0.000 0.000 0.215 37 L C 1.434 178.333 176.870 0.047 0.000 1.081 37 L CA 0.921 55.795 54.840 0.058 0.000 0.840 37 L CB -0.588 41.504 42.059 0.056 0.000 1.002 37 L HN 0.386 nan 8.230 nan 0.000 0.468 38 G N -1.129 107.709 108.800 0.063 0.000 2.671 38 G HA2 0.443 4.403 3.960 -0.000 0.000 0.275 38 G HA3 0.443 4.403 3.960 -0.000 0.000 0.275 38 G C -1.042 173.884 174.900 0.043 0.000 1.368 38 G CA -0.201 44.931 45.100 0.053 0.000 1.044 38 G HN 0.243 nan 8.290 nan 0.000 0.543 39 D N -1.642 118.784 120.400 0.042 0.000 2.478 39 D HA 0.509 5.149 4.640 -0.000 0.000 0.263 39 D C 1.419 177.744 176.300 0.042 0.000 1.153 39 D CA 0.067 54.086 54.000 0.032 0.000 1.038 39 D CB 0.972 41.789 40.800 0.028 0.000 1.120 39 D HN 0.443 nan 8.370 nan 0.000 0.564 40 A N 0.043 122.881 122.820 0.031 0.000 1.873 40 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 40 A C 1.997 179.625 177.584 0.073 0.000 1.193 40 A CA 2.332 54.392 52.037 0.038 0.000 0.629 40 A CB -0.986 18.037 19.000 0.039 0.000 0.826 40 A HN 0.654 nan 8.150 nan 0.000 0.447 41 K N -1.238 119.208 120.400 0.077 0.000 2.063 41 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 41 K C 2.120 178.804 176.600 0.140 0.000 1.048 41 K CA 1.942 58.290 56.287 0.102 0.000 0.928 41 K CB -0.309 32.238 32.500 0.078 0.000 0.713 41 K HN 0.518 nan 8.250 nan 0.000 0.442 42 T N 1.131 115.756 114.554 0.117 0.000 2.701 42 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 42 T C 1.485 176.306 174.700 0.201 0.000 1.040 42 T CA 1.367 63.551 62.100 0.140 0.000 1.147 42 T CB -0.295 68.633 68.868 0.100 0.000 0.865 42 T HN 0.279 nan 8.240 nan 0.000 0.426 43 N N 1.435 120.246 118.700 0.185 0.000 2.223 43 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 43 N C 2.063 177.726 175.510 0.256 0.000 1.016 43 N CA 1.185 54.390 53.050 0.258 0.000 0.863 43 N CB -0.418 38.165 38.487 0.161 0.000 0.983 43 N HN 0.421 nan 8.380 nan 0.000 0.429 44 A N 0.509 123.440 122.820 0.186 0.000 1.873 44 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 44 A C 2.087 179.784 177.584 0.189 0.000 1.186 44 A CA 1.630 53.764 52.037 0.162 0.000 0.616 44 A CB -0.977 18.104 19.000 0.135 0.000 0.823 44 A HN 0.406 nan 8.150 nan 0.000 0.442 45 H N -0.138 119.026 119.070 0.157 0.000 2.319 45 H HA -0.022 4.535 4.556 0.000 0.000 0.299 45 H C 1.720 177.188 175.328 0.233 0.000 1.092 45 H CA 1.994 58.172 56.048 0.215 0.000 1.302 45 H CB -0.194 29.676 29.762 0.181 0.000 1.373 45 H HN 0.343 nan 8.280 nan 0.000 0.497 46 L N -0.589 120.813 121.223 0.298 0.000 2.275 46 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 46 L C 2.108 179.034 176.870 0.094 0.000 1.119 46 L CA 1.309 56.275 54.840 0.210 0.000 0.790 46 L CB -0.245 41.932 42.059 0.197 0.000 0.919 46 L HN 0.399 nan 8.230 nan 0.000 0.443 47 T N -1.528 113.074 114.554 0.079 0.000 2.937 47 T HA -0.169 4.181 4.350 -0.000 0.000 0.260 47 T C 1.776 176.415 174.700 -0.103 0.000 1.051 47 T CA 0.879 62.956 62.100 -0.039 0.000 1.141 47 T CB 0.086 68.954 68.868 -0.001 0.000 0.879 47 T HN 0.167 nan 8.240 nan 0.000 0.459 48 Q N 0.139 119.883 119.800 -0.093 0.000 2.046 48 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 48 Q C -0.446 175.278 176.000 -0.459 0.000 0.975 48 Q CA 1.335 56.977 55.803 -0.267 0.000 0.836 48 Q CB -0.064 28.411 28.738 -0.438 0.000 0.896 48 Q HN 0.568 nan 8.270 nan 0.000 0.428 49 Y N -0.390 119.859 120.300 -0.086 0.000 2.409 49 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 49 Y C -0.855 175.044 175.900 -0.001 0.000 1.033 49 Y CA -1.255 56.808 58.100 -0.062 0.000 1.094 49 Y CB 1.833 40.205 38.460 -0.146 0.000 1.210 49 Y HN -0.049 nan 8.280 nan 0.000 0.456 50 D N -0.659 119.846 120.400 0.175 0.000 2.837 50 D HA 0.312 4.952 4.640 -0.000 0.000 0.220 50 D C 0.022 176.375 176.300 0.088 0.000 1.236 50 D CA -0.334 53.743 54.000 0.130 0.000 0.838 50 D CB 1.987 42.866 40.800 0.132 0.000 1.647 50 D HN 0.498 nan 8.370 nan 0.000 0.486 51 T N 1.099 115.691 114.554 0.065 0.000 2.698 51 T HA 0.000 4.350 4.350 -0.000 0.000 0.260 51 T C 1.811 176.481 174.700 -0.050 0.000 1.044 51 T CA 1.534 63.645 62.100 0.020 0.000 1.149 51 T CB -0.308 68.578 68.868 0.031 0.000 0.864 51 T HN 0.507 nan 8.240 nan 0.000 0.419 52 A N 1.213 123.970 122.820 -0.104 0.000 1.902 52 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 52 A C 1.909 179.215 177.584 -0.464 0.000 1.181 52 A CA 1.319 53.164 52.037 -0.320 0.000 0.623 52 A CB -0.536 18.191 19.000 -0.456 0.000 0.818 52 A HN 0.615 nan 8.150 nan 0.000 0.443 53 H N -1.551 117.493 119.070 -0.044 0.000 2.755 53 H HA 0.359 4.915 4.556 -0.000 0.000 0.273 53 H C 1.278 176.499 175.328 -0.179 0.000 1.055 53 H CA 0.512 56.475 56.048 -0.140 0.000 1.191 53 H CB 0.136 29.841 29.762 -0.094 0.000 1.536 53 H HN 0.675 nan 8.280 nan 0.000 0.529 54 G N 1.773 110.568 108.800 -0.008 0.000 2.725 54 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 54 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 54 G C -0.388 174.526 174.900 0.024 0.000 1.357 54 G CA -0.363 44.728 45.100 -0.015 0.000 0.866 54 G HN 0.311 nan 8.290 nan 0.000 0.548 55 K N -0.540 119.865 120.400 0.007 0.000 2.350 55 K HA 0.500 4.820 4.320 -0.000 0.000 0.279 55 K C 0.305 176.915 176.600 0.017 0.000 1.027 55 K CA -0.496 55.779 56.287 -0.019 0.000 0.969 55 K CB 0.168 32.643 32.500 -0.042 0.000 0.954 55 K HN 0.756 nan 8.250 nan 0.000 0.474 56 F N 7.442 127.303 119.950 -0.149 0.000 2.571 56 F HA 0.197 4.724 4.527 -0.000 0.000 0.384 56 F C -1.858 173.885 175.800 -0.095 0.000 1.058 56 F CA -2.342 55.601 58.000 -0.094 0.000 1.200 56 F CB 0.351 39.295 39.000 -0.092 0.000 1.077 56 F HN 0.511 nan 8.300 nan 0.000 0.558 57 P HA 0.334 nan 4.420 nan 0.000 0.238 57 P C -0.229 176.609 177.300 -0.769 0.000 1.794 57 P CA 0.159 62.993 63.100 -0.443 0.000 1.088 57 P CB 0.210 31.767 31.700 -0.238 0.000 1.923 58 G N 0.687 108.952 108.800 -0.892 0.000 2.554 58 G HA2 0.343 4.303 3.960 -0.000 0.000 0.306 58 G HA3 0.343 4.303 3.960 -0.000 0.000 0.306 58 G C -1.894 172.780 174.900 -0.376 0.000 1.320 58 G CA -0.599 44.014 45.100 -0.811 0.000 0.800 58 G HN 0.245 nan 8.290 nan 0.000 0.481 59 E N -0.318 119.772 120.200 -0.184 0.000 2.129 59 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 59 E C -0.997 175.624 176.600 0.034 0.000 0.900 59 E CA -0.533 55.833 56.400 -0.057 0.000 0.755 59 E CB 1.645 31.313 29.700 -0.053 0.000 1.117 59 E HN 0.326 nan 8.360 nan 0.000 0.410 60 V N 3.754 123.705 119.914 0.060 0.000 2.604 60 V HA 0.687 4.807 4.120 -0.000 0.000 0.305 60 V C -0.268 175.859 176.094 0.056 0.000 1.043 60 V CA -0.437 61.909 62.300 0.077 0.000 0.888 60 V CB 1.534 33.416 31.823 0.098 0.000 0.995 60 V HN 0.851 nan 8.190 nan 0.000 0.429 61 S N 2.812 118.548 115.700 0.061 0.000 2.661 61 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 61 S C -1.409 173.235 174.600 0.074 0.000 1.162 61 S CA -0.747 57.492 58.200 0.065 0.000 0.817 61 S CB 1.851 65.082 63.200 0.052 0.000 1.141 61 S HN 0.499 nan 8.310 nan 0.000 0.477 62 V N 0.946 120.905 119.914 0.076 0.000 2.914 62 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 62 V C -1.447 174.695 176.094 0.080 0.000 1.084 62 V CA -0.414 61.936 62.300 0.084 0.000 0.963 62 V CB 1.933 33.805 31.823 0.083 0.000 1.025 62 V HN 1.055 nan 8.190 nan 0.000 0.432 63 D N 1.705 122.166 120.400 0.102 0.000 2.411 63 D HA 0.529 5.169 4.640 -0.000 0.000 0.239 63 D C 0.450 176.833 176.300 0.138 0.000 1.307 63 D CA 0.957 55.012 54.000 0.091 0.000 0.930 63 D CB 0.861 41.697 40.800 0.060 0.000 1.395 63 D HN 0.929 nan 8.370 nan 0.000 0.536 64 G N 3.682 112.550 108.800 0.112 0.000 2.574 64 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.301 64 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.301 64 G C 0.636 175.613 174.900 0.127 0.000 1.166 64 G CA 0.395 45.568 45.100 0.122 0.000 0.971 64 G HN 0.493 nan 8.290 nan 0.000 0.542 65 D N 0.817 121.325 120.400 0.180 0.000 2.328 65 D HA 0.303 4.943 4.640 -0.000 0.000 0.226 65 D C -0.083 176.129 176.300 -0.145 0.000 1.066 65 D CA 0.618 54.629 54.000 0.017 0.000 0.861 65 D CB 0.083 40.855 40.800 -0.047 0.000 0.912 65 D HN 0.309 nan 8.370 nan 0.000 0.521 66 Y N 0.112 120.420 120.300 0.015 0.000 2.409 66 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 66 Y C -0.102 175.807 175.900 0.015 0.000 0.973 66 Y CA -1.240 56.869 58.100 0.015 0.000 1.064 66 Y CB 1.642 40.115 38.460 0.022 0.000 1.207 66 Y HN -0.235 nan 8.280 nan 0.000 0.452 67 L N 3.872 125.163 121.223 0.113 0.000 2.292 67 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 67 L C -1.081 175.856 176.870 0.112 0.000 1.065 67 L CA -0.445 54.443 54.840 0.080 0.000 0.806 67 L CB 0.953 43.013 42.059 0.003 0.000 1.175 67 L HN 0.426 nan 8.230 nan 0.000 0.431 68 V N 6.120 126.089 119.914 0.092 0.000 2.378 68 V HA 0.466 4.586 4.120 -0.000 0.000 0.288 68 V C -0.552 175.570 176.094 0.046 0.000 1.016 68 V CA -0.600 61.749 62.300 0.081 0.000 0.840 68 V CB 1.617 33.481 31.823 0.069 0.000 0.994 68 V HN 0.537 nan 8.190 nan 0.000 0.431 69 V N 4.942 124.868 119.914 0.020 0.000 2.407 69 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 69 V C 0.355 176.371 176.094 -0.131 0.000 1.018 69 V CA -0.856 61.388 62.300 -0.093 0.000 0.842 69 V CB 1.342 33.000 31.823 -0.275 0.000 0.996 69 V HN 0.945 nan 8.190 nan 0.000 0.426 70 N N 4.297 122.945 118.700 -0.087 0.000 2.714 70 N HA -0.235 4.505 4.740 -0.000 0.000 0.252 70 N C 1.235 176.767 175.510 0.037 0.000 1.014 70 N CA 1.757 54.785 53.050 -0.036 0.000 0.735 70 N CB -1.004 37.461 38.487 -0.037 0.000 0.924 70 N HN 1.465 nan 8.380 nan 0.000 0.540 71 G N -1.455 107.366 108.800 0.036 0.000 2.383 71 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.229 71 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.229 71 G C -0.230 174.718 174.900 0.081 0.000 1.089 71 G CA 0.315 45.448 45.100 0.054 0.000 0.640 71 G HN 0.491 nan 8.290 nan 0.000 0.510 72 D N 1.537 122.015 120.400 0.129 0.000 2.389 72 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 72 D C 0.832 177.223 176.300 0.151 0.000 1.128 72 D CA 0.217 54.319 54.000 0.170 0.000 0.884 72 D CB 0.596 41.574 40.800 0.296 0.000 1.194 72 D HN 0.428 nan 8.370 nan 0.000 0.441 73 R N 1.979 122.567 120.500 0.147 0.000 2.255 73 R HA 0.523 4.863 4.340 -0.000 0.000 0.326 73 R C -0.246 176.219 176.300 0.275 0.000 0.986 73 R CA -0.506 55.706 56.100 0.187 0.000 0.847 73 R CB 1.182 31.530 30.300 0.080 0.000 1.111 73 R HN 0.334 nan 8.270 nan 0.000 0.452 74 I N 2.999 123.730 120.570 0.269 0.000 2.382 74 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 74 I C 0.193 176.324 176.117 0.025 0.000 1.002 74 I CA -0.877 60.514 61.300 0.151 0.000 1.135 74 I CB 1.736 39.782 38.000 0.076 0.000 1.288 74 I HN 0.386 nan 8.210 nan 0.000 0.448 75 R N 5.059 125.491 120.500 -0.114 0.000 2.489 75 R HA 0.370 4.710 4.340 -0.000 0.000 0.287 75 R C -1.133 174.999 176.300 -0.281 0.000 1.053 75 R CA -0.119 55.673 56.100 -0.513 0.000 1.036 75 R CB 0.798 30.844 30.300 -0.423 0.000 0.966 75 R HN 0.453 nan 8.270 nan 0.000 0.432 76 V N 7.227 126.954 119.914 -0.312 0.000 2.370 76 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 76 V C -0.056 175.956 176.094 -0.138 0.000 1.023 76 V CA -0.555 61.641 62.300 -0.174 0.000 0.857 76 V CB 1.250 32.995 31.823 -0.130 0.000 0.985 76 V HN 0.663 nan 8.190 nan 0.000 0.443 77 L N 3.650 124.823 121.223 -0.084 0.000 2.313 77 L HA 0.919 5.259 4.340 -0.000 0.000 0.268 77 L C 0.222 177.071 176.870 -0.036 0.000 1.010 77 L CA -0.642 54.152 54.840 -0.077 0.000 0.814 77 L CB 1.962 43.963 42.059 -0.097 0.000 1.304 77 L HN 0.653 nan 8.230 nan 0.000 0.441 78 A N 1.610 124.405 122.820 -0.041 0.000 3.300 78 A HA 0.419 4.739 4.320 -0.000 0.000 0.300 78 A C -1.079 176.488 177.584 -0.029 0.000 1.099 78 A CA -0.412 51.617 52.037 -0.014 0.000 0.846 78 A CB 0.032 19.028 19.000 -0.006 0.000 1.255 78 A HN 0.571 nan 8.150 nan 0.000 0.519 79 N N 0.605 119.284 118.700 -0.036 0.000 2.410 79 N HA 0.297 5.037 4.740 -0.000 0.000 0.287 79 N C 0.607 176.103 175.510 -0.023 0.000 1.044 79 N CA -0.459 52.560 53.050 -0.051 0.000 0.881 79 N CB 1.581 40.005 38.487 -0.104 0.000 1.405 79 N HN 0.481 nan 8.380 nan 0.000 0.490 80 R N 1.031 121.523 120.500 -0.014 0.000 2.189 80 R HA -0.005 4.335 4.340 -0.000 0.000 0.218 80 R C 0.198 176.525 176.300 0.045 0.000 1.074 80 R CA 0.610 56.721 56.100 0.019 0.000 0.991 80 R CB 0.003 30.290 30.300 -0.022 0.000 0.883 80 R HN 0.385 nan 8.270 nan 0.000 0.457 81 N N 1.032 119.717 118.700 -0.025 0.000 2.500 81 N HA 0.100 4.840 4.740 -0.000 0.000 0.236 81 N C -2.133 173.276 175.510 -0.169 0.000 1.022 81 N CA -2.468 50.545 53.050 -0.061 0.000 0.935 81 N CB 1.487 39.939 38.487 -0.058 0.000 1.147 81 N HN -0.226 nan 8.380 nan 0.000 0.512 82 P HA -0.125 nan 4.420 nan 0.000 0.217 82 P C 0.753 177.871 177.300 -0.304 0.000 1.148 82 P CA 1.204 64.052 63.100 -0.419 0.000 0.828 82 P CB 0.220 31.340 31.700 -0.967 0.000 0.783 83 A N -0.095 122.584 122.820 -0.234 0.000 2.015 83 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 83 A C 1.883 179.366 177.584 -0.168 0.000 1.163 83 A CA 1.323 53.266 52.037 -0.157 0.000 0.646 83 A CB -0.978 17.960 19.000 -0.104 0.000 0.806 83 A HN 0.239 nan 8.150 nan 0.000 0.448 84 E N -0.529 119.558 120.200 -0.188 0.000 2.489 84 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 84 E C -0.343 176.084 176.600 -0.288 0.000 1.057 84 E CA -0.353 55.934 56.400 -0.189 0.000 0.866 84 E CB -0.030 29.584 29.700 -0.143 0.000 0.916 84 E HN 0.561 nan 8.360 nan 0.000 0.500 85 L N 2.189 123.140 121.223 -0.454 0.000 2.418 85 L HA 0.194 4.534 4.340 -0.000 0.000 0.265 85 L C -1.841 174.584 176.870 -0.742 0.000 1.143 85 L CA -1.779 52.592 54.840 -0.783 0.000 0.809 85 L CB 0.408 41.640 42.059 -1.379 0.000 1.124 85 L HN -0.136 nan 8.230 nan 0.000 0.456 86 P HA 0.076 nan 4.420 nan 0.000 0.206 86 P C 0.213 177.485 177.300 -0.046 0.000 1.854 86 P CA -0.150 62.788 63.100 -0.269 0.000 0.969 86 P CB -0.220 31.377 31.700 -0.172 0.000 1.843 87 W N 0.632 121.930 121.300 -0.004 0.000 2.418 87 W HA -0.021 4.639 4.660 0.000 0.000 0.292 87 W C 2.394 178.910 176.519 -0.006 0.000 1.213 87 W CA 0.481 57.822 57.345 -0.006 0.000 1.283 87 W CB -0.787 28.675 29.460 0.004 0.000 1.119 87 W HN 0.153 nan 8.180 nan 0.000 0.542 88 G N 0.769 109.697 108.800 0.214 0.000 2.459 88 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 88 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 88 G C 1.228 176.183 174.900 0.092 0.000 1.183 88 G CA 1.367 46.539 45.100 0.120 0.000 0.776 88 G HN 0.338 nan 8.290 nan 0.000 0.552 89 E N -0.006 120.239 120.200 0.074 0.000 2.086 89 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 89 E C 2.381 179.029 176.600 0.080 0.000 1.012 89 E CA 1.068 57.504 56.400 0.059 0.000 0.812 89 E CB -0.253 29.468 29.700 0.034 0.000 0.743 89 E HN 0.466 nan 8.360 nan 0.000 0.453 90 L N -0.700 120.596 121.223 0.120 0.000 2.492 90 L HA 0.125 4.465 4.340 -0.000 0.000 0.223 90 L C 1.347 178.273 176.870 0.094 0.000 1.132 90 L CA 0.382 55.298 54.840 0.125 0.000 0.850 90 L CB 0.062 42.234 42.059 0.189 0.000 0.966 90 L HN 0.461 nan 8.230 nan 0.000 0.454 91 G N 0.816 109.672 108.800 0.093 0.000 2.225 91 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 91 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 91 G C 0.120 175.030 174.900 0.018 0.000 1.060 91 G CA 0.002 45.133 45.100 0.052 0.000 0.833 91 G HN 0.084 nan 8.290 nan 0.000 0.498 92 V N 0.879 120.803 119.914 0.016 0.000 2.485 92 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 92 V C 1.389 177.416 176.094 -0.112 0.000 1.022 92 V CA 0.697 62.934 62.300 -0.106 0.000 1.067 92 V CB 0.946 32.602 31.823 -0.279 0.000 0.967 92 V HN 0.440 nan 8.190 nan 0.000 0.479 93 D N 3.462 123.789 120.400 -0.121 0.000 2.183 93 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 93 D C 0.299 176.513 176.300 -0.144 0.000 0.962 93 D CA 1.002 54.940 54.000 -0.103 0.000 0.849 93 D CB 0.616 41.366 40.800 -0.083 0.000 0.978 93 D HN 0.392 nan 8.370 nan 0.000 0.488 94 V N 1.710 121.498 119.914 -0.209 0.000 2.569 94 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 94 V C -0.198 175.676 176.094 -0.368 0.000 1.044 94 V CA -0.813 61.342 62.300 -0.242 0.000 0.874 94 V CB 2.755 34.458 31.823 -0.201 0.000 1.002 94 V HN -0.243 nan 8.190 nan 0.000 0.424 95 V N 6.093 125.739 119.914 -0.446 0.000 2.432 95 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 95 V C 0.274 176.128 176.094 -0.401 0.000 1.043 95 V CA -0.222 61.711 62.300 -0.612 0.000 0.925 95 V CB 1.504 32.752 31.823 -0.958 0.000 0.985 95 V HN 0.832 nan 8.190 nan 0.000 0.466 96 M N 4.446 123.850 119.600 -0.326 0.000 2.077 96 M HA 0.305 4.785 4.480 -0.000 0.000 0.348 96 M C -0.104 176.130 176.300 -0.110 0.000 1.252 96 M CA -0.344 54.847 55.300 -0.182 0.000 1.096 96 M CB 0.773 33.285 32.600 -0.145 0.000 1.568 96 M HN 0.583 nan 8.290 nan 0.000 0.456 97 E N 3.061 123.239 120.200 -0.036 0.000 2.001 97 E HA 0.221 4.571 4.350 -0.000 0.000 0.279 97 E C -0.897 175.810 176.600 0.178 0.000 1.045 97 E CA -0.284 56.180 56.400 0.106 0.000 0.833 97 E CB 0.313 30.122 29.700 0.180 0.000 1.077 97 E HN 0.720 nan 8.360 nan 0.000 0.397 98 C N 3.410 122.833 119.300 0.205 0.000 2.969 98 C HA 0.169 4.629 4.460 -0.000 0.000 0.260 98 C C 1.597 176.723 174.990 0.226 0.000 1.618 98 C CA 0.280 59.416 59.018 0.195 0.000 1.774 98 C CB -1.087 26.750 27.740 0.162 0.000 3.063 98 C HN 0.831 nan 8.230 nan 0.000 0.506 99 T N -2.788 111.948 114.554 0.304 0.000 3.035 99 T HA 0.293 4.643 4.350 -0.000 0.000 0.259 99 T C 1.825 176.670 174.700 0.243 0.000 1.078 99 T CA 1.470 63.778 62.100 0.347 0.000 1.132 99 T CB -0.049 69.127 68.868 0.513 0.000 0.900 99 T HN 0.971 nan 8.240 nan 0.000 0.480 100 G N 0.599 109.482 108.800 0.138 0.000 2.176 100 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 100 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 100 G C 0.431 175.165 174.900 -0.278 0.000 0.979 100 G CA 0.201 45.254 45.100 -0.079 0.000 0.641 100 G HN 0.546 nan 8.290 nan 0.000 0.530 101 F N -0.430 119.407 119.950 -0.189 0.000 2.695 101 F HA 0.538 5.065 4.527 -0.000 0.000 0.303 101 F C 0.551 175.845 175.800 -0.844 0.000 1.091 101 F CA -0.184 57.488 58.000 -0.546 0.000 1.300 101 F CB 0.522 39.045 39.000 -0.794 0.000 1.071 101 F HN 0.092 nan 8.300 nan 0.000 0.578 102 F N -0.575 119.495 119.950 0.201 0.000 2.627 102 F HA 0.179 4.706 4.527 -0.000 0.000 0.344 102 F C 1.058 176.929 175.800 0.118 0.000 1.505 102 F CA -0.784 57.307 58.000 0.153 0.000 1.111 102 F CB -0.211 38.891 39.000 0.170 0.000 1.585 102 F HN -0.175 nan 8.300 nan 0.000 0.582 103 T N -3.710 110.945 114.554 0.169 0.000 3.060 103 T HA 0.133 4.482 4.350 -0.000 0.000 0.249 103 T C 0.821 175.584 174.700 0.105 0.000 1.079 103 T CA 0.336 62.509 62.100 0.121 0.000 1.013 103 T CB -0.025 68.876 68.868 0.054 0.000 0.975 103 T HN 0.240 nan 8.240 nan 0.000 0.518 104 S N 0.219 115.987 115.700 0.114 0.000 2.654 104 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 104 S C 0.989 175.653 174.600 0.106 0.000 1.180 104 S CA -0.985 57.269 58.200 0.090 0.000 1.021 104 S CB 2.355 65.599 63.200 0.073 0.000 1.018 104 S HN 0.245 nan 8.310 nan 0.000 0.532 105 K N 0.853 121.299 120.400 0.078 0.000 2.063 105 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 105 K C 2.041 178.689 176.600 0.080 0.000 1.048 105 K CA 1.787 58.118 56.287 0.074 0.000 0.928 105 K CB -0.339 32.191 32.500 0.051 0.000 0.713 105 K HN 0.852 nan 8.250 nan 0.000 0.442 106 E N 0.768 121.012 120.200 0.073 0.000 2.065 106 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 106 E C 1.765 178.419 176.600 0.092 0.000 1.016 106 E CA 1.833 58.275 56.400 0.070 0.000 0.818 106 E CB 0.069 29.806 29.700 0.062 0.000 0.749 106 E HN 0.290 nan 8.360 nan 0.000 0.453 107 K N -0.336 120.144 120.400 0.133 0.000 2.103 107 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 107 K C 2.083 178.797 176.600 0.190 0.000 1.052 107 K CA 0.874 57.289 56.287 0.213 0.000 0.945 107 K CB -0.044 32.642 32.500 0.310 0.000 0.722 107 K HN 0.129 nan 8.250 nan 0.000 0.443 108 A N 0.921 123.852 122.820 0.184 0.000 2.066 108 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 108 A C 1.940 179.586 177.584 0.104 0.000 1.157 108 A CA 1.232 53.368 52.037 0.166 0.000 0.670 108 A CB -0.299 18.824 19.000 0.205 0.000 0.804 108 A HN 0.131 nan 8.150 nan 0.000 0.453 109 S N 0.121 115.867 115.700 0.076 0.000 2.500 109 S HA 0.010 4.480 4.470 -0.000 0.000 0.239 109 S C 2.050 176.664 174.600 0.023 0.000 0.989 109 S CA 0.760 58.996 58.200 0.060 0.000 0.951 109 S CB -0.306 62.925 63.200 0.052 0.000 0.759 109 S HN 0.778 nan 8.310 nan 0.000 0.523 110 A N 1.491 124.279 122.820 -0.052 0.000 2.024 110 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 110 A C 1.804 179.315 177.584 -0.121 0.000 1.164 110 A CA 1.295 53.252 52.037 -0.132 0.000 0.643 110 A CB -0.675 18.172 19.000 -0.256 0.000 0.806 110 A HN 0.521 nan 8.150 nan 0.000 0.451 111 H N -0.950 118.130 119.070 0.017 0.000 2.389 111 H HA -0.049 4.507 4.556 0.000 0.000 0.299 111 H C 1.910 177.339 175.328 0.168 0.000 1.081 111 H CA 1.540 57.682 56.048 0.156 0.000 1.345 111 H CB -0.160 29.661 29.762 0.099 0.000 1.393 111 H HN 0.354 nan 8.280 nan 0.000 0.520 112 L N 0.992 122.331 121.223 0.192 0.000 2.005 112 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 112 L C 2.442 179.373 176.870 0.101 0.000 1.072 112 L CA 1.376 56.292 54.840 0.127 0.000 0.744 112 L CB -0.836 41.273 42.059 0.082 0.000 0.895 112 L HN -0.007 nan 8.230 nan 0.000 0.433 113 K N -0.127 120.312 120.400 0.065 0.000 2.173 113 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 113 K C 1.882 178.500 176.600 0.031 0.000 1.046 113 K CA 1.386 57.693 56.287 0.032 0.000 0.929 113 K CB -0.897 31.603 32.500 -0.000 0.000 0.720 113 K HN 0.404 nan 8.250 nan 0.000 0.453 114 G N -2.344 106.493 108.800 0.061 0.000 2.880 114 G HA2 0.220 4.180 3.960 -0.000 0.000 0.209 114 G HA3 0.220 4.180 3.960 -0.000 0.000 0.209 114 G C 0.808 175.773 174.900 0.108 0.000 1.157 114 G CA 0.479 45.592 45.100 0.022 0.000 0.779 114 G HN 0.454 nan 8.290 nan 0.000 0.539 115 G N -1.593 107.314 108.800 0.179 0.000 2.205 115 G HA2 0.197 4.157 3.960 -0.000 0.000 0.180 115 G HA3 0.197 4.157 3.960 -0.000 0.000 0.180 115 G C 0.435 175.457 174.900 0.203 0.000 1.004 115 G CA 0.061 45.264 45.100 0.171 0.000 0.670 115 G HN 1.146 nan 8.290 nan 0.000 0.496 116 A N 0.236 123.208 122.820 0.253 0.000 2.371 116 A HA 0.720 5.040 4.320 -0.000 0.000 0.257 116 A C 1.231 178.836 177.584 0.034 0.000 1.089 116 A CA 0.851 52.933 52.037 0.075 0.000 0.794 116 A CB 0.470 19.412 19.000 -0.096 0.000 1.029 116 A HN 0.309 nan 8.150 nan 0.000 0.488 117 K N 0.458 120.849 120.400 -0.016 0.000 2.137 117 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 117 K C 0.117 176.707 176.600 -0.017 0.000 1.052 117 K CA 1.075 57.356 56.287 -0.009 0.000 0.961 117 K CB 0.040 32.530 32.500 -0.018 0.000 0.741 117 K HN 0.662 nan 8.250 nan 0.000 0.452 118 K N 0.203 120.570 120.400 -0.055 0.000 2.533 118 K HA 0.466 4.786 4.320 -0.000 0.000 0.272 118 K C -1.475 175.067 176.600 -0.095 0.000 0.985 118 K CA -0.801 55.457 56.287 -0.049 0.000 0.876 118 K CB 2.985 35.460 32.500 -0.041 0.000 1.452 118 K HN -0.289 nan 8.250 nan 0.000 0.439 119 V N 2.205 122.082 119.914 -0.063 0.000 2.623 119 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 119 V C -0.968 175.094 176.094 -0.052 0.000 1.054 119 V CA -0.787 61.463 62.300 -0.083 0.000 0.882 119 V CB 1.741 33.561 31.823 -0.006 0.000 1.002 119 V HN 0.584 nan 8.190 nan 0.000 0.424 120 I N 5.389 125.912 120.570 -0.079 0.000 2.328 120 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 120 I C -0.264 175.848 176.117 -0.008 0.000 1.012 120 I CA -0.340 60.930 61.300 -0.050 0.000 1.195 120 I CB 1.376 39.321 38.000 -0.091 0.000 1.350 120 I HN 0.415 nan 8.210 nan 0.000 0.464 121 I N 5.163 125.758 120.570 0.042 0.000 2.416 121 I HA 0.027 4.197 4.170 -0.000 0.000 0.288 121 I C 1.130 177.324 176.117 0.129 0.000 1.051 121 I CA 0.108 61.467 61.300 0.098 0.000 1.375 121 I CB 1.228 39.296 38.000 0.113 0.000 1.407 121 I HN 0.680 nan 8.210 nan 0.000 0.516 122 S N 5.648 121.455 115.700 0.178 0.000 3.456 122 S HA 0.651 5.121 4.470 -0.000 0.000 0.229 122 S C 0.008 174.827 174.600 0.365 0.000 1.416 122 S CA -0.232 58.171 58.200 0.339 0.000 1.197 122 S CB -0.351 63.050 63.200 0.334 0.000 1.201 122 S HN 0.788 nan 8.310 nan 0.000 0.479 123 A N 0.979 123.967 122.820 0.279 0.000 2.549 123 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 123 A C -3.384 174.270 177.584 0.116 0.000 1.034 123 A CA -1.409 50.707 52.037 0.132 0.000 0.655 123 A CB -0.063 18.974 19.000 0.062 0.000 1.299 123 A HN 0.310 nan 8.150 nan 0.000 0.427 124 P HA 0.358 nan 4.420 nan 0.000 0.265 124 P C 0.369 177.697 177.300 0.046 0.000 1.193 124 P CA 0.717 63.849 63.100 0.053 0.000 0.765 124 P CB 0.696 32.412 31.700 0.026 0.000 0.823 125 G N 2.204 111.030 108.800 0.044 0.000 2.437 125 G HA2 0.521 4.481 3.960 -0.000 0.000 0.319 125 G HA3 0.521 4.481 3.960 -0.000 0.000 0.319 125 G C 0.255 175.173 174.900 0.030 0.000 1.158 125 G CA -0.555 44.570 45.100 0.043 0.000 0.899 125 G HN 0.588 nan 8.290 nan 0.000 0.502 126 G N -0.652 108.168 108.800 0.033 0.000 2.732 126 G HA2 0.172 4.132 3.960 -0.000 0.000 0.244 126 G HA3 0.172 4.132 3.960 -0.000 0.000 0.244 126 G C 0.767 175.680 174.900 0.021 0.000 1.226 126 G CA -0.473 44.643 45.100 0.026 0.000 0.860 126 G HN 0.590 nan 8.290 nan 0.000 0.583 127 K N -0.082 120.327 120.400 0.016 0.000 2.555 127 K HA -0.031 4.289 4.320 -0.000 0.000 0.193 127 K C 1.120 177.726 176.600 0.010 0.000 1.032 127 K CA 0.905 57.199 56.287 0.010 0.000 1.004 127 K CB 0.237 32.742 32.500 0.009 0.000 0.804 127 K HN 0.630 nan 8.250 nan 0.000 0.496 128 D N 0.600 121.009 120.400 0.016 0.000 2.340 128 D HA -0.062 4.578 4.640 -0.000 0.000 0.220 128 D C 0.925 177.232 176.300 0.011 0.000 1.039 128 D CA -0.122 53.887 54.000 0.016 0.000 0.866 128 D CB -0.497 40.318 40.800 0.025 0.000 0.913 128 D HN 0.000 nan 8.370 nan 0.000 0.523 129 V N -1.209 118.708 119.914 0.005 0.000 3.096 129 V HA 0.115 4.235 4.120 -0.000 0.000 0.306 129 V C 0.800 176.865 176.094 -0.048 0.000 1.088 129 V CA -0.209 62.086 62.300 -0.009 0.000 1.129 129 V CB 1.041 32.861 31.823 -0.005 0.000 1.014 129 V HN -0.215 nan 8.190 nan 0.000 0.486 130 D N 1.892 122.237 120.400 -0.091 0.000 2.249 130 D HA 0.347 4.987 4.640 -0.000 0.000 0.205 130 D C 0.675 176.761 176.300 -0.358 0.000 0.962 130 D CA 1.727 55.612 54.000 -0.192 0.000 0.860 130 D CB 0.541 41.222 40.800 -0.199 0.000 0.955 130 D HN 1.034 nan 8.370 nan 0.000 0.505 131 A N -0.674 121.983 122.820 -0.272 0.000 2.608 131 A HA 0.559 4.879 4.320 -0.000 0.000 0.292 131 A C -1.111 176.417 177.584 -0.094 0.000 1.066 131 A CA -0.615 51.292 52.037 -0.217 0.000 0.676 131 A CB 1.453 20.259 19.000 -0.324 0.000 1.277 131 A HN -0.110 nan 8.150 nan 0.000 0.413 132 T N 2.243 116.767 114.554 -0.051 0.000 2.809 132 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 132 T C -0.682 174.022 174.700 0.006 0.000 0.992 132 T CA -0.228 61.866 62.100 -0.009 0.000 0.957 132 T CB 0.563 69.433 68.868 0.003 0.000 0.942 132 T HN 0.436 nan 8.240 nan 0.000 0.439 133 I N 3.637 124.223 120.570 0.026 0.000 2.406 133 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 133 I C -0.244 175.909 176.117 0.060 0.000 0.999 133 I CA -1.021 60.307 61.300 0.047 0.000 1.124 133 I CB 1.752 39.794 38.000 0.070 0.000 1.289 133 I HN 0.315 nan 8.210 nan 0.000 0.441 134 V N 7.426 127.376 119.914 0.060 0.000 2.304 134 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 134 V C -0.138 176.015 176.094 0.097 0.000 1.036 134 V CA -0.785 61.558 62.300 0.072 0.000 0.840 134 V CB 0.727 32.577 31.823 0.045 0.000 1.036 134 V HN 0.540 nan 8.190 nan 0.000 0.466 135 Y N 4.274 124.575 120.300 0.000 0.000 2.712 135 Y HA 0.358 4.908 4.550 -0.000 0.000 0.333 135 Y C 1.433 177.364 175.900 0.052 0.000 1.225 135 Y CA 1.781 59.879 58.100 -0.003 0.000 1.499 135 Y CB 0.727 39.102 38.460 -0.141 0.000 1.288 135 Y HN 0.887 nan 8.280 nan 0.000 0.575 136 G N 2.739 111.280 108.800 -0.430 0.000 2.225 136 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 136 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 136 G C 0.490 175.361 174.900 -0.048 0.000 0.988 136 G CA 0.508 45.512 45.100 -0.160 0.000 0.625 136 G HN 0.700 nan 8.290 nan 0.000 0.527 137 V N 0.911 120.807 119.914 -0.029 0.000 2.854 137 V HA 0.204 4.324 4.120 -0.000 0.000 0.236 137 V C 1.581 177.625 176.094 -0.083 0.000 1.157 137 V CA 1.816 64.088 62.300 -0.047 0.000 1.187 137 V CB 0.287 32.095 31.823 -0.024 0.000 0.949 137 V HN 0.688 nan 8.190 nan 0.000 0.488 138 N N -0.102 118.561 118.700 -0.061 0.000 2.305 138 N HA -0.029 4.711 4.740 -0.000 0.000 0.248 138 N C 1.289 176.745 175.510 -0.090 0.000 1.290 138 N CA 0.027 53.022 53.050 -0.092 0.000 0.873 138 N CB -0.651 37.809 38.487 -0.045 0.000 1.261 138 N HN 0.695 nan 8.380 nan 0.000 0.504 139 H N -0.606 118.387 119.070 -0.128 0.000 2.518 139 H HA 0.008 4.564 4.556 -0.000 0.000 0.289 139 H C -0.085 175.217 175.328 -0.044 0.000 1.051 139 H CA 0.819 56.821 56.048 -0.077 0.000 1.280 139 H CB -0.096 29.593 29.762 -0.121 0.000 1.380 139 H HN 0.021 nan 8.280 nan 0.000 0.566 140 D N 1.447 121.570 120.400 -0.462 0.000 2.263 140 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 140 D C 2.302 178.547 176.300 -0.091 0.000 0.971 140 D CA 1.242 55.082 54.000 -0.267 0.000 0.867 140 D CB -0.075 40.554 40.800 -0.285 0.000 0.929 140 D HN 0.509 nan 8.370 nan 0.000 0.492 141 V N -1.445 118.443 119.914 -0.043 0.000 3.380 141 V HA 0.049 4.169 4.120 -0.000 0.000 0.268 141 V C 0.965 177.138 176.094 0.132 0.000 1.168 141 V CA 0.073 62.392 62.300 0.032 0.000 1.156 141 V CB -0.912 30.934 31.823 0.038 0.000 0.785 141 V HN -0.024 nan 8.190 nan 0.000 0.487 142 L N 1.632 122.933 121.223 0.129 0.000 2.456 142 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 142 L C 0.389 177.267 176.870 0.013 0.000 1.189 142 L CA 0.531 55.503 54.840 0.221 0.000 0.846 142 L CB 0.527 42.695 42.059 0.181 0.000 1.111 142 L HN 0.265 nan 8.230 nan 0.000 0.475 143 K N 1.418 121.656 120.400 -0.270 0.000 2.375 143 K HA 0.446 4.766 4.320 -0.000 0.000 0.249 143 K C 0.530 176.955 176.600 -0.292 0.000 0.942 143 K CA -0.579 55.467 56.287 -0.402 0.000 0.806 143 K CB 1.950 34.059 32.500 -0.651 0.000 1.227 143 K HN 0.587 nan 8.250 nan 0.000 0.430 144 A N 1.947 124.674 122.820 -0.156 0.000 1.958 144 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 144 A C 1.821 179.356 177.584 -0.081 0.000 1.178 144 A CA 2.247 54.233 52.037 -0.086 0.000 0.642 144 A CB -0.657 18.306 19.000 -0.061 0.000 0.816 144 A HN 0.928 nan 8.150 nan 0.000 0.453 145 E N -0.142 119.976 120.200 -0.136 0.000 2.347 145 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 145 E C -0.016 176.594 176.600 0.017 0.000 1.008 145 E CA 0.128 56.488 56.400 -0.067 0.000 0.852 145 E CB -0.538 29.120 29.700 -0.070 0.000 0.783 145 E HN 0.825 nan 8.360 nan 0.000 0.505 146 H N 1.120 120.192 119.070 0.004 0.000 2.975 146 H HA 0.037 4.593 4.556 -0.000 0.000 0.303 146 H C 1.021 176.350 175.328 0.002 0.000 1.023 146 H CA 0.398 56.449 56.048 0.005 0.000 1.473 146 H CB 1.284 31.050 29.762 0.006 0.000 1.498 146 H HN 0.252 nan 8.280 nan 0.000 0.549 147 T N -0.488 114.145 114.554 0.131 0.000 3.026 147 T HA 0.116 4.466 4.350 -0.000 0.000 0.245 147 T C 0.426 175.153 174.700 0.046 0.000 1.004 147 T CA -0.097 62.044 62.100 0.068 0.000 1.069 147 T CB 0.372 69.272 68.868 0.055 0.000 1.005 147 T HN 0.238 nan 8.240 nan 0.000 0.472 148 V N 3.803 123.743 119.914 0.043 0.000 2.357 148 V HA 0.568 4.688 4.120 -0.000 0.000 0.281 148 V C -0.267 175.827 176.094 0.001 0.000 1.015 148 V CA -1.301 61.016 62.300 0.028 0.000 0.827 148 V CB 0.905 32.756 31.823 0.047 0.000 1.018 148 V HN 0.627 nan 8.190 nan 0.000 0.432 149 I N 1.344 121.910 120.570 -0.008 0.000 2.982 149 I HA 0.870 5.040 4.170 -0.000 0.000 0.312 149 I C 0.042 176.160 176.117 0.001 0.000 1.041 149 I CA -0.460 60.822 61.300 -0.030 0.000 1.053 149 I CB 2.274 40.250 38.000 -0.040 0.000 1.248 149 I HN 0.459 nan 8.210 nan 0.000 0.471 150 S N 1.634 117.337 115.700 0.004 0.000 2.475 150 S HA 0.329 4.799 4.470 -0.000 0.000 0.298 150 S C 0.210 174.834 174.600 0.040 0.000 1.119 150 S CA -0.614 57.609 58.200 0.038 0.000 1.085 150 S CB 0.990 64.217 63.200 0.046 0.000 1.028 150 S HN 0.765 nan 8.310 nan 0.000 0.489 151 N N 3.154 121.890 118.700 0.061 0.000 2.370 151 N HA 0.354 5.094 4.740 -0.000 0.000 0.198 151 N C 0.599 176.214 175.510 0.176 0.000 1.156 151 N CA 0.830 53.900 53.050 0.033 0.000 0.839 151 N CB -0.352 38.050 38.487 -0.143 0.000 0.989 151 N HN 0.982 nan 8.380 nan 0.000 0.468 152 A N -0.845 122.090 122.820 0.192 0.000 6.086 152 A HA -0.171 4.149 4.320 -0.000 0.000 0.252 152 A C 0.287 178.044 177.584 0.288 0.000 2.197 152 A CA 0.558 52.713 52.037 0.197 0.000 0.706 152 A CB -2.070 17.020 19.000 0.149 0.000 1.023 152 A HN 0.758 nan 8.150 nan 0.000 0.358 153 S N -1.256 114.546 115.700 0.170 0.000 2.690 153 S HA 0.509 4.979 4.470 -0.000 0.000 0.291 153 S C 1.492 176.127 174.600 0.059 0.000 1.138 153 S CA 0.262 58.468 58.200 0.009 0.000 1.013 153 S CB 0.930 64.121 63.200 -0.014 0.000 1.053 153 S HN 2.419 nan 8.310 nan 0.000 0.539 154 C N 0.368 119.567 119.300 -0.169 0.000 2.401 154 C HA -0.064 4.396 4.460 -0.000 0.000 0.276 154 C C 2.504 177.563 174.990 0.115 0.000 1.233 154 C CA 1.387 60.489 59.018 0.140 0.000 1.753 154 C CB -2.367 25.505 27.740 0.221 0.000 2.029 154 C HN 0.912 nan 8.230 nan 0.000 0.478 155 T N 1.442 116.052 114.554 0.093 0.000 2.708 155 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 155 T C 1.866 176.456 174.700 -0.184 0.000 1.037 155 T CA 2.438 64.441 62.100 -0.161 0.000 1.146 155 T CB -0.816 68.078 68.868 0.043 0.000 0.865 155 T HN 0.720 nan 8.240 nan 0.000 0.435 156 T N 2.250 116.774 114.554 -0.050 0.000 2.720 156 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 156 T C 1.932 176.616 174.700 -0.027 0.000 1.037 156 T CA 1.426 63.507 62.100 -0.030 0.000 1.144 156 T CB -0.582 68.299 68.868 0.021 0.000 0.864 156 T HN 0.418 nan 8.240 nan 0.000 0.444 157 N N -0.046 118.672 118.700 0.030 0.000 2.272 157 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 157 N C 1.973 177.459 175.510 -0.040 0.000 1.014 157 N CA 0.977 54.058 53.050 0.052 0.000 0.870 157 N CB -0.278 38.322 38.487 0.188 0.000 0.975 157 N HN 0.439 nan 8.380 nan 0.000 0.433 158 C N -0.516 118.657 119.300 -0.211 0.000 2.519 158 C HA 0.228 4.688 4.460 -0.000 0.000 0.281 158 C C 2.300 177.175 174.990 -0.192 0.000 1.331 158 C CA -0.168 58.667 59.018 -0.306 0.000 1.725 158 C CB -1.142 26.078 27.740 -0.866 0.000 2.079 158 C HN 0.457 nan 8.230 nan 0.000 0.496 159 L N 1.103 122.214 121.223 -0.187 0.000 2.027 159 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 159 L C 2.917 179.739 176.870 -0.081 0.000 1.074 159 L CA 1.825 56.593 54.840 -0.120 0.000 0.745 159 L CB -0.775 41.220 42.059 -0.107 0.000 0.898 159 L HN 0.453 nan 8.230 nan 0.000 0.433 160 A N 0.779 123.561 122.820 -0.064 0.000 1.865 160 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 160 A C -0.322 177.233 177.584 -0.049 0.000 1.191 160 A CA 1.860 53.866 52.037 -0.051 0.000 0.623 160 A CB -1.943 17.038 19.000 -0.031 0.000 0.826 160 A HN 0.385 nan 8.150 nan 0.000 0.444 161 P HA -0.085 nan 4.420 nan 0.000 0.221 161 P C 1.676 178.957 177.300 -0.031 0.000 1.150 161 P CA 0.530 63.618 63.100 -0.021 0.000 0.800 161 P CB -0.107 31.600 31.700 0.012 0.000 0.787 162 L N -0.532 120.674 121.223 -0.029 0.000 2.005 162 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 162 L C 2.187 179.010 176.870 -0.078 0.000 1.072 162 L CA 1.654 56.481 54.840 -0.022 0.000 0.744 162 L CB -0.672 41.392 42.059 0.008 0.000 0.895 162 L HN -0.135 nan 8.230 nan 0.000 0.433 163 V N -0.270 119.583 119.914 -0.102 0.000 2.951 163 V HA -0.206 3.914 4.120 -0.000 0.000 0.255 163 V C 2.476 178.466 176.094 -0.173 0.000 1.088 163 V CA 1.510 63.706 62.300 -0.173 0.000 1.109 163 V CB -0.152 31.561 31.823 -0.183 0.000 0.724 163 V HN 0.457 nan 8.190 nan 0.000 0.471 164 K N 0.621 120.949 120.400 -0.120 0.000 1.985 164 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 164 K C -0.244 176.291 176.600 -0.108 0.000 1.047 164 K CA 1.980 58.204 56.287 -0.105 0.000 0.932 164 K CB -1.083 31.371 32.500 -0.077 0.000 0.716 164 K HN 0.420 nan 8.250 nan 0.000 0.439 165 P HA -0.151 nan 4.420 nan 0.000 0.216 165 P C 1.135 178.373 177.300 -0.102 0.000 1.150 165 P CA 1.269 64.311 63.100 -0.097 0.000 0.837 165 P CB 0.030 31.665 31.700 -0.108 0.000 0.786 166 L N -1.234 119.909 121.223 -0.133 0.000 2.109 166 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 166 L C 2.358 179.139 176.870 -0.148 0.000 1.086 166 L CA 1.430 56.195 54.840 -0.126 0.000 0.760 166 L CB -0.956 40.998 42.059 -0.175 0.000 0.910 166 L HN -0.009 nan 8.230 nan 0.000 0.437 167 N N 0.043 118.625 118.700 -0.197 0.000 2.188 167 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 167 N C 1.469 176.927 175.510 -0.088 0.000 1.018 167 N CA 1.310 54.266 53.050 -0.157 0.000 0.858 167 N CB 0.066 38.454 38.487 -0.165 0.000 0.989 167 N HN 0.172 nan 8.380 nan 0.000 0.426 168 D N -0.199 120.153 120.400 -0.080 0.000 2.117 168 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 168 D C 1.399 177.674 176.300 -0.041 0.000 0.982 168 D CA 0.994 54.960 54.000 -0.057 0.000 0.828 168 D CB 0.049 40.815 40.800 -0.057 0.000 0.967 168 D HN 0.239 nan 8.370 nan 0.000 0.464 169 K N -0.334 120.042 120.400 -0.039 0.000 2.352 169 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 169 K C 1.796 178.395 176.600 -0.002 0.000 1.038 169 K CA 0.117 56.391 56.287 -0.022 0.000 1.023 169 K CB 1.296 33.780 32.500 -0.026 0.000 0.840 169 K HN 0.256 nan 8.250 nan 0.000 0.519 170 I N -1.199 119.376 120.570 0.008 0.000 4.228 170 I HA 0.144 4.314 4.170 -0.000 0.000 0.298 170 I C 0.266 176.410 176.117 0.045 0.000 1.206 170 I CA 0.151 61.478 61.300 0.045 0.000 1.322 170 I CB 0.802 38.867 38.000 0.108 0.000 1.411 170 I HN 0.091 nan 8.210 nan 0.000 0.454 171 G N 2.963 111.771 108.800 0.013 0.000 2.895 171 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 171 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 171 G C -1.204 173.712 174.900 0.027 0.000 1.108 171 G CA -0.737 44.362 45.100 -0.001 0.000 0.761 171 G HN 0.194 nan 8.290 nan 0.000 0.611 172 L N 1.384 122.581 121.223 -0.044 0.000 2.305 172 L HA 0.735 5.075 4.340 -0.000 0.000 0.284 172 L C 1.246 178.130 176.870 0.023 0.000 1.013 172 L CA -0.647 54.177 54.840 -0.028 0.000 0.819 172 L CB 1.503 43.413 42.059 -0.248 0.000 1.227 172 L HN 0.877 nan 8.230 nan 0.000 0.417 173 E N 2.625 122.876 120.200 0.085 0.000 2.011 173 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 173 E C 0.140 176.768 176.600 0.046 0.000 0.980 173 E CA 1.527 57.960 56.400 0.056 0.000 0.814 173 E CB 0.254 29.991 29.700 0.062 0.000 0.775 173 E HN 0.695 nan 8.360 nan 0.000 0.454 174 T N -3.130 111.469 114.554 0.074 0.000 2.841 174 T HA 0.804 5.154 4.350 -0.000 0.000 0.296 174 T C -0.018 174.746 174.700 0.107 0.000 1.166 174 T CA -0.634 61.503 62.100 0.061 0.000 1.007 174 T CB 1.662 70.557 68.868 0.045 0.000 1.253 174 T HN 0.296 nan 8.240 nan 0.000 0.511 175 G N -0.036 108.810 108.800 0.078 0.000 2.696 175 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 175 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 175 G C -1.970 172.966 174.900 0.058 0.000 1.398 175 G CA -0.976 44.189 45.100 0.109 0.000 0.920 175 G HN 0.859 nan 8.290 nan 0.000 0.492 176 L N 1.289 122.545 121.223 0.055 0.000 2.422 176 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 176 L C -0.379 176.477 176.870 -0.023 0.000 0.984 176 L CA -0.781 54.067 54.840 0.014 0.000 0.819 176 L CB 2.634 44.705 42.059 0.019 0.000 1.330 176 L HN 0.538 nan 8.230 nan 0.000 0.410 177 M N 1.923 121.478 119.600 -0.076 0.000 2.464 177 M HA 0.577 5.057 4.480 -0.000 0.000 0.308 177 M C -1.568 174.572 176.300 -0.268 0.000 1.127 177 M CA -0.091 55.137 55.300 -0.121 0.000 0.913 177 M CB 2.402 34.950 32.600 -0.086 0.000 1.689 177 M HN 0.560 nan 8.290 nan 0.000 0.445 178 T N 2.270 116.655 114.554 -0.281 0.000 2.807 178 T HA 0.392 4.742 4.350 -0.000 0.000 0.279 178 T C -0.678 173.913 174.700 -0.181 0.000 0.993 178 T CA -0.388 61.479 62.100 -0.388 0.000 0.970 178 T CB 1.584 70.204 68.868 -0.413 0.000 0.950 178 T HN 0.688 nan 8.240 nan 0.000 0.441 179 T N 3.449 117.940 114.554 -0.105 0.000 2.758 179 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 179 T C -0.221 174.513 174.700 0.058 0.000 0.981 179 T CA -0.685 61.433 62.100 0.030 0.000 0.965 179 T CB -0.107 68.861 68.868 0.167 0.000 0.927 179 T HN 0.450 nan 8.240 nan 0.000 0.448 180 I N 6.286 126.873 120.570 0.029 0.000 2.301 180 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 180 I C 0.308 176.450 176.117 0.042 0.000 1.046 180 I CA -0.650 60.671 61.300 0.035 0.000 1.282 180 I CB 0.382 38.376 38.000 -0.012 0.000 1.409 180 I HN 0.508 nan 8.210 nan 0.000 0.484 181 H N 5.796 124.851 119.070 -0.024 0.000 2.529 181 H HA 0.568 5.124 4.556 -0.000 0.000 0.348 181 H C -0.536 174.750 175.328 -0.070 0.000 1.079 181 H CA -0.695 55.316 56.048 -0.061 0.000 1.198 181 H CB 2.058 31.814 29.762 -0.011 0.000 1.521 181 H HN 0.705 nan 8.280 nan 0.000 0.514 182 A N 4.057 126.791 122.820 -0.144 0.000 2.507 182 A HA 0.113 4.433 4.320 -0.000 0.000 0.235 182 A C -0.438 177.212 177.584 0.110 0.000 1.070 182 A CA -0.085 51.874 52.037 -0.129 0.000 0.768 182 A CB -0.406 18.430 19.000 -0.273 0.000 1.011 182 A HN 0.627 nan 8.150 nan 0.000 0.502 183 Y N 0.130 120.490 120.300 0.100 0.000 2.379 183 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 183 Y C 0.630 176.580 175.900 0.084 0.000 1.238 183 Y CA -0.629 57.521 58.100 0.082 0.000 1.405 183 Y CB -0.223 38.263 38.460 0.044 0.000 1.310 183 Y HN 0.735 nan 8.280 nan 0.000 0.569 184 T N -1.605 113.134 114.554 0.309 0.000 2.901 184 T HA 0.310 4.659 4.350 -0.000 0.000 0.293 184 T C 0.247 175.034 174.700 0.144 0.000 1.084 184 T CA -1.097 61.125 62.100 0.204 0.000 1.008 184 T CB 1.331 70.272 68.868 0.121 0.000 1.170 184 T HN 0.584 nan 8.240 nan 0.000 0.509 185 N N 1.431 120.203 118.700 0.120 0.000 2.585 185 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 185 N C 1.308 176.863 175.510 0.076 0.000 1.102 185 N CA 0.931 54.035 53.050 0.091 0.000 0.920 185 N CB -0.281 38.263 38.487 0.095 0.000 0.963 185 N HN 0.787 nan 8.380 nan 0.000 0.447 186 D N -0.663 119.780 120.400 0.071 0.000 2.371 186 D HA -0.100 4.540 4.640 -0.000 0.000 0.221 186 D C 0.634 177.015 176.300 0.136 0.000 0.986 186 D CA 0.530 54.588 54.000 0.097 0.000 0.899 186 D CB 0.112 40.955 40.800 0.073 0.000 0.902 186 D HN 0.290 nan 8.370 nan 0.000 0.530 187 Q N -0.173 119.657 119.800 0.050 0.000 2.239 187 Q HA 0.496 4.836 4.340 -0.000 0.000 0.193 187 Q C -0.129 175.863 176.000 -0.013 0.000 1.004 187 Q CA -1.015 54.772 55.803 -0.027 0.000 1.040 187 Q CB 2.370 31.080 28.738 -0.047 0.000 1.149 187 Q HN 0.123 nan 8.270 nan 0.000 0.535 188 V N -2.049 117.829 119.914 -0.060 0.000 2.914 188 V HA 0.352 4.472 4.120 -0.000 0.000 0.314 188 V C 0.142 176.181 176.094 -0.091 0.000 1.084 188 V CA -0.650 61.624 62.300 -0.044 0.000 0.963 188 V CB 1.305 33.124 31.823 -0.007 0.000 1.025 188 V HN 0.807 nan 8.190 nan 0.000 0.432 189 L N 1.552 122.730 121.223 -0.075 0.000 2.049 189 L HA 0.216 4.556 4.340 -0.000 0.000 0.203 189 L C 1.433 178.261 176.870 -0.071 0.000 1.074 189 L CA 1.979 56.768 54.840 -0.085 0.000 0.749 189 L CB 0.058 42.081 42.059 -0.060 0.000 0.907 189 L HN 0.974 nan 8.230 nan 0.000 0.439 190 T N -1.342 113.177 114.554 -0.058 0.000 2.900 190 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 190 T C -1.142 173.531 174.700 -0.045 0.000 1.044 190 T CA -0.938 61.120 62.100 -0.069 0.000 0.995 190 T CB 1.146 69.972 68.868 -0.070 0.000 1.072 190 T HN -0.069 nan 8.240 nan 0.000 0.473 191 D N 1.860 122.231 120.400 -0.050 0.000 2.583 191 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 191 D C -0.148 176.151 176.300 -0.001 0.000 1.128 191 D CA 0.798 54.781 54.000 -0.030 0.000 0.859 191 D CB 0.630 41.411 40.800 -0.031 0.000 1.169 191 D HN 0.384 nan 8.370 nan 0.000 0.481 192 V N 2.498 122.422 119.914 0.017 0.000 3.236 192 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 192 V C -1.462 174.688 176.094 0.093 0.000 1.491 192 V CA -1.120 61.217 62.300 0.062 0.000 1.037 192 V CB 1.570 33.431 31.823 0.063 0.000 1.160 192 V HN 0.551 nan 8.190 nan 0.000 0.453 193 Y N 5.417 125.739 120.300 0.037 0.000 2.903 193 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 193 Y C -0.152 175.806 175.900 0.096 0.000 1.265 193 Y CA 1.308 59.436 58.100 0.048 0.000 1.532 193 Y CB 0.186 38.657 38.460 0.018 0.000 1.293 193 Y HN 0.839 nan 8.280 nan 0.000 0.609 194 H N 4.675 123.015 119.070 -1.218 0.000 3.094 194 H HA 0.098 4.654 4.556 -0.000 0.000 0.346 194 H C 0.160 174.896 175.328 -0.987 0.000 1.238 194 H CA -0.012 55.502 56.048 -0.889 0.000 1.209 194 H CB 1.522 31.068 29.762 -0.360 0.000 1.911 194 H HN 0.879 nan 8.280 nan 0.000 0.540 195 E N 1.309 121.153 120.200 -0.594 0.000 2.401 195 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 195 E C -0.310 176.272 176.600 -0.031 0.000 1.023 195 E CA 0.791 57.060 56.400 -0.218 0.000 0.859 195 E CB 0.419 30.051 29.700 -0.112 0.000 0.780 195 E HN 0.246 nan 8.360 nan 0.000 0.523 196 D N 0.358 120.844 120.400 0.144 0.000 2.471 196 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 196 D C 0.551 176.810 176.300 -0.068 0.000 1.116 196 D CA -0.698 53.321 54.000 0.031 0.000 0.853 196 D CB 1.578 42.388 40.800 0.016 0.000 1.123 196 D HN -0.074 nan 8.370 nan 0.000 0.540 197 L N 3.961 125.145 121.223 -0.065 0.000 2.187 197 L HA -0.067 4.273 4.340 -0.000 0.000 0.213 197 L C 2.306 179.124 176.870 -0.088 0.000 1.100 197 L CA 1.418 56.216 54.840 -0.070 0.000 0.765 197 L CB -0.429 41.605 42.059 -0.042 0.000 0.904 197 L HN 0.457 nan 8.230 nan 0.000 0.437 198 R N -1.078 119.361 120.500 -0.102 0.000 2.055 198 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 198 R C 2.211 178.418 176.300 -0.155 0.000 1.135 198 R CA 0.692 56.729 56.100 -0.104 0.000 0.959 198 R CB -0.338 29.909 30.300 -0.088 0.000 0.854 198 R HN 0.215 nan 8.270 nan 0.000 0.431 199 R N 0.850 121.199 120.500 -0.253 0.000 2.249 199 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 199 R C 1.943 177.979 176.300 -0.439 0.000 1.121 199 R CA 1.047 56.891 56.100 -0.427 0.000 0.997 199 R CB -0.216 29.622 30.300 -0.770 0.000 0.867 199 R HN 0.221 nan 8.270 nan 0.000 0.465 200 A N 0.673 123.327 122.820 -0.277 0.000 2.209 200 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 200 A C 0.310 177.841 177.584 -0.087 0.000 1.158 200 A CA 0.601 52.561 52.037 -0.129 0.000 0.742 200 A CB 0.026 18.977 19.000 -0.083 0.000 0.790 200 A HN -0.005 nan 8.150 nan 0.000 0.472 201 R N 0.392 120.833 120.500 -0.099 0.000 2.428 201 R HA 0.301 4.641 4.340 -0.000 0.000 0.294 201 R C 0.203 176.467 176.300 -0.060 0.000 1.000 201 R CA -0.332 55.730 56.100 -0.064 0.000 0.960 201 R CB 0.460 30.730 30.300 -0.050 0.000 1.076 201 R HN 0.219 nan 8.270 nan 0.000 0.475 202 S N 1.341 117.009 115.700 -0.053 0.000 2.784 202 S HA -0.062 4.408 4.470 -0.000 0.000 0.322 202 S C 1.311 175.905 174.600 -0.011 0.000 1.234 202 S CA 0.372 58.542 58.200 -0.049 0.000 1.064 202 S CB 0.279 63.432 63.200 -0.079 0.000 0.787 202 S HN 0.642 nan 8.310 nan 0.000 0.506 203 A N 4.147 126.936 122.820 -0.052 0.000 2.067 203 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 203 A C 2.156 179.771 177.584 0.052 0.000 1.156 203 A CA 1.253 53.269 52.037 -0.035 0.000 0.683 203 A CB -0.761 18.128 19.000 -0.184 0.000 0.808 203 A HN 1.072 nan 8.150 nan 0.000 0.455 204 T N -4.955 109.633 114.554 0.056 0.000 3.129 204 T HA 0.106 4.456 4.350 -0.000 0.000 0.251 204 T C 0.863 175.659 174.700 0.159 0.000 1.117 204 T CA 1.155 63.347 62.100 0.154 0.000 1.034 204 T CB -0.307 68.652 68.868 0.153 0.000 0.968 204 T HN 0.510 nan 8.240 nan 0.000 0.526 205 H N -0.468 118.620 119.070 0.030 0.000 3.398 205 H HA 0.558 5.114 4.556 -0.000 0.000 0.260 205 H C -0.245 175.099 175.328 0.026 0.000 1.189 205 H CA -0.479 55.584 56.048 0.025 0.000 1.145 205 H CB 1.065 30.832 29.762 0.009 0.000 1.599 205 H HN 0.215 nan 8.280 nan 0.000 0.615 206 S N 0.280 116.058 115.700 0.130 0.000 2.564 206 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 206 S C -0.949 173.695 174.600 0.073 0.000 1.124 206 S CA -0.938 57.313 58.200 0.085 0.000 0.869 206 S CB 2.291 65.529 63.200 0.064 0.000 1.105 206 S HN 0.185 nan 8.310 nan 0.000 0.472 207 Q N 1.583 121.417 119.800 0.057 0.000 2.307 207 Q HA 0.432 4.772 4.340 -0.000 0.000 0.259 207 Q C -0.834 175.193 176.000 0.045 0.000 0.998 207 Q CA 0.342 56.179 55.803 0.056 0.000 0.923 207 Q CB 0.564 29.332 28.738 0.051 0.000 1.196 207 Q HN 0.478 nan 8.270 nan 0.000 0.416 208 I N 5.284 125.881 120.570 0.046 0.000 2.390 208 I HA 0.307 4.477 4.170 -0.000 0.000 0.283 208 I C -2.334 173.798 176.117 0.025 0.000 1.016 208 I CA -2.499 58.812 61.300 0.019 0.000 1.151 208 I CB 1.343 39.345 38.000 0.003 0.000 1.293 208 I HN 0.279 nan 8.210 nan 0.000 0.458 209 P HA 0.247 nan 4.420 nan 0.000 0.275 209 P C -0.412 176.881 177.300 -0.012 0.000 1.228 209 P CA -0.129 62.985 63.100 0.024 0.000 0.786 209 P CB 1.118 32.788 31.700 -0.050 0.000 0.927 210 T N 1.180 115.750 114.554 0.026 0.000 3.012 210 T HA 0.261 4.611 4.350 -0.000 0.000 0.330 210 T C -1.053 173.669 174.700 0.036 0.000 1.321 210 T CA -0.875 61.223 62.100 -0.003 0.000 1.067 210 T CB 0.788 69.641 68.868 -0.025 0.000 1.235 210 T HN 0.176 nan 8.240 nan 0.000 0.479 211 K N 1.872 122.275 120.400 0.005 0.000 2.326 211 K HA 0.518 4.838 4.320 -0.000 0.000 0.275 211 K C -0.141 176.475 176.600 0.025 0.000 1.018 211 K CA -0.254 56.049 56.287 0.027 0.000 0.962 211 K CB 1.032 33.533 32.500 0.001 0.000 0.953 211 K HN 0.493 nan 8.250 nan 0.000 0.475 212 T N -0.156 114.426 114.554 0.045 0.000 2.956 212 T HA 0.363 4.713 4.350 -0.000 0.000 0.312 212 T C 0.537 175.251 174.700 0.023 0.000 1.151 212 T CA -0.643 61.469 62.100 0.020 0.000 1.024 212 T CB 1.406 70.282 68.868 0.014 0.000 1.140 212 T HN 0.611 nan 8.240 nan 0.000 0.473 213 G N 1.539 110.344 108.800 0.010 0.000 2.985 213 G HA2 0.357 4.317 3.960 -0.000 0.000 0.209 213 G HA3 0.357 4.317 3.960 -0.000 0.000 0.209 213 G C 1.523 176.427 174.900 0.007 0.000 1.165 213 G CA 0.649 45.755 45.100 0.010 0.000 0.776 213 G HN 0.981 nan 8.290 nan 0.000 0.541 214 A N 1.252 124.074 122.820 0.005 0.000 1.908 214 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 214 A C 2.754 180.330 177.584 -0.012 0.000 1.181 214 A CA 2.280 54.315 52.037 -0.003 0.000 0.627 214 A CB -0.636 18.360 19.000 -0.006 0.000 0.818 214 A HN 0.652 nan 8.150 nan 0.000 0.445 215 A N -0.310 122.504 122.820 -0.011 0.000 1.855 215 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 215 A C 2.559 180.137 177.584 -0.010 0.000 1.191 215 A CA 2.066 54.093 52.037 -0.016 0.000 0.613 215 A CB -1.186 17.805 19.000 -0.013 0.000 0.829 215 A HN 1.101 nan 8.150 nan 0.000 0.442 216 A N 0.055 122.875 122.820 0.000 0.000 1.883 216 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 216 A C 2.459 180.040 177.584 -0.004 0.000 1.186 216 A CA 2.312 54.349 52.037 0.000 0.000 0.624 216 A CB -1.152 17.852 19.000 0.007 0.000 0.822 216 A HN 1.221 nan 8.150 nan 0.000 0.444 217 A N -0.780 122.038 122.820 -0.002 0.000 2.186 217 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 217 A C 2.032 179.612 177.584 -0.007 0.000 1.159 217 A CA 1.451 53.487 52.037 -0.001 0.000 0.680 217 A CB -0.774 18.229 19.000 0.006 0.000 0.787 217 A HN 0.398 nan 8.150 nan 0.000 0.467 218 V N -0.236 119.669 119.914 -0.015 0.000 2.594 218 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 218 V C 2.703 178.783 176.094 -0.024 0.000 1.069 218 V CA 1.704 63.990 62.300 -0.024 0.000 1.082 218 V CB -1.072 30.728 31.823 -0.038 0.000 0.680 218 V HN 0.642 nan 8.190 nan 0.000 0.469 219 G N -0.015 108.773 108.800 -0.020 0.000 2.475 219 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 219 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 219 G C 1.468 176.358 174.900 -0.017 0.000 1.125 219 G CA 0.945 46.033 45.100 -0.019 0.000 0.755 219 G HN 0.530 nan 8.290 nan 0.000 0.565 220 L N 0.457 121.672 121.223 -0.013 0.000 2.275 220 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 220 L C 2.730 179.592 176.870 -0.014 0.000 1.119 220 L CA 0.937 55.770 54.840 -0.012 0.000 0.790 220 L CB -0.254 41.801 42.059 -0.007 0.000 0.919 220 L HN 0.318 nan 8.230 nan 0.000 0.443 221 V N -4.234 115.671 119.914 -0.015 0.000 3.455 221 V HA 0.223 4.343 4.120 -0.000 0.000 0.250 221 V C 0.817 176.894 176.094 -0.028 0.000 1.230 221 V CA -0.060 62.230 62.300 -0.017 0.000 1.105 221 V CB 0.343 32.162 31.823 -0.007 0.000 0.850 221 V HN 0.155 nan 8.190 nan 0.000 0.461 222 L N 1.577 122.781 121.223 -0.032 0.000 2.417 222 L HA 0.488 4.828 4.340 -0.000 0.000 0.259 222 L C -2.042 174.806 176.870 -0.036 0.000 1.023 222 L CA -1.441 53.375 54.840 -0.040 0.000 0.901 222 L CB 2.013 44.041 42.059 -0.051 0.000 1.227 222 L HN 0.033 nan 8.230 nan 0.000 0.454 223 P HA -0.188 nan 4.420 nan 0.000 0.218 223 P C 1.293 178.577 177.300 -0.027 0.000 1.149 223 P CA 0.868 63.952 63.100 -0.026 0.000 0.817 223 P CB 0.187 31.873 31.700 -0.023 0.000 0.785 224 E N 0.276 120.456 120.200 -0.033 0.000 2.401 224 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 224 E C 1.154 177.732 176.600 -0.037 0.000 1.023 224 E CA 1.023 57.403 56.400 -0.034 0.000 0.859 224 E CB -0.881 28.796 29.700 -0.039 0.000 0.780 224 E HN 0.339 nan 8.360 nan 0.000 0.523 225 L N 0.991 122.189 121.223 -0.041 0.000 2.857 225 L HA 0.217 4.557 4.340 -0.000 0.000 0.249 225 L C 0.472 177.323 176.870 -0.031 0.000 1.172 225 L CA -0.663 54.151 54.840 -0.044 0.000 0.980 225 L CB -0.107 41.916 42.059 -0.061 0.000 1.299 225 L HN -0.077 nan 8.230 nan 0.000 0.535 226 N N 1.383 120.068 118.700 -0.024 0.000 2.359 226 N HA 0.088 4.828 4.740 -0.000 0.000 0.261 226 N C 1.295 176.797 175.510 -0.013 0.000 1.267 226 N CA 1.552 54.592 53.050 -0.017 0.000 0.864 226 N CB 0.634 39.113 38.487 -0.014 0.000 1.063 226 N HN 0.354 nan 8.380 nan 0.000 0.474 227 G N 2.987 111.782 108.800 -0.009 0.000 2.184 227 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 227 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 227 G C 0.909 175.807 174.900 -0.003 0.000 0.975 227 G CA 0.700 45.797 45.100 -0.004 0.000 0.642 227 G HN 0.650 nan 8.290 nan 0.000 0.536 228 K N -0.693 119.702 120.400 -0.009 0.000 2.356 228 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 228 K C 0.891 177.489 176.600 -0.004 0.000 1.037 228 K CA 0.331 56.614 56.287 -0.007 0.000 1.014 228 K CB 0.347 32.836 32.500 -0.018 0.000 0.815 228 K HN 0.406 nan 8.250 nan 0.000 0.507 229 L N 0.764 121.982 121.223 -0.009 0.000 2.342 229 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 229 L C -0.753 176.119 176.870 0.004 0.000 1.008 229 L CA -0.951 53.885 54.840 -0.006 0.000 0.818 229 L CB 1.579 43.624 42.059 -0.024 0.000 1.296 229 L HN -0.113 nan 8.230 nan 0.000 0.427 230 D N -0.038 120.369 120.400 0.012 0.000 2.579 230 D HA 0.844 5.484 4.640 -0.000 0.000 0.257 230 D C -0.667 175.646 176.300 0.021 0.000 1.176 230 D CA 0.057 54.071 54.000 0.024 0.000 0.914 230 D CB 2.772 43.596 40.800 0.039 0.000 1.431 230 D HN 0.726 nan 8.370 nan 0.000 0.454 231 G N -0.754 108.072 108.800 0.044 0.000 2.321 231 G HA2 0.519 4.479 3.960 -0.000 0.000 0.296 231 G HA3 0.519 4.479 3.960 -0.000 0.000 0.296 231 G C -1.955 173.010 174.900 0.109 0.000 1.287 231 G CA -0.141 44.963 45.100 0.006 0.000 0.846 231 G HN 0.697 nan 8.290 nan 0.000 0.508 232 Y N -2.901 117.402 120.300 0.004 0.000 2.853 232 Y HA 0.890 5.440 4.550 0.000 0.000 0.326 232 Y C -0.283 175.624 175.900 0.010 0.000 1.384 232 Y CA -1.229 56.871 58.100 0.001 0.000 1.077 232 Y CB 0.890 39.347 38.460 -0.004 0.000 1.395 232 Y HN 1.519 nan 8.280 nan 0.000 0.451 233 A N 0.806 123.775 122.820 0.249 0.000 2.380 233 A HA 0.843 5.163 4.320 -0.000 0.000 0.315 233 A C -1.573 176.147 177.584 0.226 0.000 1.101 233 A CA -0.883 51.239 52.037 0.143 0.000 0.771 233 A CB 1.015 20.058 19.000 0.073 0.000 1.287 233 A HN 0.682 nan 8.150 nan 0.000 0.436 234 I N 2.606 123.265 120.570 0.148 0.000 2.439 234 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 234 I C -0.256 175.925 176.117 0.108 0.000 1.023 234 I CA -0.653 60.728 61.300 0.135 0.000 1.100 234 I CB 1.408 39.486 38.000 0.130 0.000 1.238 234 I HN 0.568 nan 8.210 nan 0.000 0.445 235 R N 5.647 126.203 120.500 0.095 0.000 2.390 235 R HA 0.564 4.904 4.340 -0.000 0.000 0.291 235 R C -0.337 176.027 176.300 0.106 0.000 1.070 235 R CA -0.447 55.719 56.100 0.111 0.000 1.014 235 R CB 1.493 31.854 30.300 0.102 0.000 1.007 235 R HN 0.492 nan 8.270 nan 0.000 0.466 236 V N -0.405 119.570 119.914 0.102 0.000 3.074 236 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 236 V C -2.499 173.660 176.094 0.109 0.000 1.117 236 V CA -2.828 59.524 62.300 0.087 0.000 1.014 236 V CB 2.377 34.228 31.823 0.046 0.000 1.057 236 V HN 0.450 nan 8.190 nan 0.000 0.438 237 P HA 0.253 nan 4.420 nan 0.000 0.235 237 P C -0.369 176.916 177.300 -0.025 0.000 1.765 237 P CA 0.451 63.672 63.100 0.202 0.000 1.034 237 P CB -0.656 31.140 31.700 0.161 0.000 1.984 238 T N -2.568 111.771 114.554 -0.358 0.000 2.900 238 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 238 T C 0.669 174.826 174.700 -0.904 0.000 1.044 238 T CA -0.767 61.061 62.100 -0.452 0.000 0.995 238 T CB 1.420 70.139 68.868 -0.248 0.000 1.072 238 T HN -0.004 nan 8.240 nan 0.000 0.473 239 I N 0.682 120.906 120.570 -0.577 0.000 2.500 239 I HA 0.175 4.345 4.170 -0.000 0.000 0.252 239 I C 0.243 176.183 176.117 -0.294 0.000 1.142 239 I CA 0.832 61.857 61.300 -0.459 0.000 1.451 239 I CB 0.072 37.987 38.000 -0.142 0.000 1.093 239 I HN 0.717 nan 8.210 nan 0.000 0.430 240 N N -0.880 117.671 118.700 -0.248 0.000 2.591 240 N HA 0.462 5.202 4.740 -0.000 0.000 0.263 240 N C -1.596 173.811 175.510 -0.173 0.000 1.308 240 N CA 0.035 52.981 53.050 -0.174 0.000 0.837 240 N CB 2.068 40.471 38.487 -0.140 0.000 1.548 240 N HN -0.146 nan 8.380 nan 0.000 0.493 241 V N 0.051 119.852 119.914 -0.188 0.000 3.313 241 V HA -0.062 4.058 4.120 -0.000 0.000 0.477 241 V C -0.854 175.065 176.094 -0.292 0.000 0.682 241 V CA -0.078 62.114 62.300 -0.180 0.000 2.019 241 V CB -1.455 30.353 31.823 -0.025 0.000 2.473 241 V HN 0.782 nan 8.190 nan 0.000 0.500 242 S N 3.834 119.244 115.700 -0.484 0.000 2.661 242 S HA 0.920 5.389 4.470 -0.000 0.000 0.285 242 S C -0.579 173.842 174.600 -0.297 0.000 1.138 242 S CA -0.605 57.239 58.200 -0.594 0.000 0.855 242 S CB 2.755 65.184 63.200 -1.285 0.000 1.136 242 S HN 1.025 nan 8.310 nan 0.000 0.484 243 I N 1.409 121.914 120.570 -0.108 0.000 2.569 243 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 243 I C -1.548 174.592 176.117 0.039 0.000 1.088 243 I CA -0.801 60.430 61.300 -0.116 0.000 1.047 243 I CB 1.475 39.119 38.000 -0.593 0.000 1.237 243 I HN 0.379 nan 8.210 nan 0.000 0.421 244 V N 6.270 126.203 119.914 0.031 0.000 2.407 244 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 244 V C -0.475 175.537 176.094 -0.138 0.000 1.037 244 V CA -0.235 62.037 62.300 -0.047 0.000 0.900 244 V CB 1.487 33.248 31.823 -0.103 0.000 0.983 244 V HN 0.608 nan 8.190 nan 0.000 0.459 245 D N 4.952 125.277 120.400 -0.125 0.000 2.440 245 D HA 0.370 5.010 4.640 -0.000 0.000 0.239 245 D C -1.164 175.091 176.300 -0.075 0.000 1.084 245 D CA -0.419 53.506 54.000 -0.125 0.000 0.843 245 D CB 1.691 42.406 40.800 -0.142 0.000 1.097 245 D HN 0.329 nan 8.370 nan 0.000 0.531 246 L N 2.970 124.182 121.223 -0.020 0.000 2.305 246 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 246 L C -0.926 176.003 176.870 0.098 0.000 1.013 246 L CA -0.294 54.571 54.840 0.042 0.000 0.819 246 L CB 1.711 43.818 42.059 0.081 0.000 1.227 246 L HN 0.191 nan 8.230 nan 0.000 0.417 247 S N 5.399 121.143 115.700 0.073 0.000 2.489 247 S HA 0.839 5.309 4.470 -0.000 0.000 0.291 247 S C -0.893 173.804 174.600 0.161 0.000 1.151 247 S CA -0.305 57.923 58.200 0.048 0.000 1.082 247 S CB 0.871 64.068 63.200 -0.004 0.000 1.019 247 S HN 0.544 nan 8.310 nan 0.000 0.492 248 F N -0.189 119.754 119.950 -0.012 0.000 2.665 248 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 248 F C -1.564 174.233 175.800 -0.005 0.000 1.112 248 F CA -1.322 56.673 58.000 -0.009 0.000 0.972 248 F CB 0.557 39.551 39.000 -0.011 0.000 1.295 248 F HN 0.363 nan 8.300 nan 0.000 0.440 249 I N 3.624 124.287 120.570 0.156 0.000 2.363 249 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 249 I C 0.634 176.874 176.117 0.206 0.000 1.075 249 I CA -0.451 60.894 61.300 0.074 0.000 1.333 249 I CB 0.762 38.804 38.000 0.069 0.000 1.415 249 I HN 0.885 nan 8.210 nan 0.000 0.502 250 A N 6.753 129.627 122.820 0.089 0.000 2.371 250 A HA 0.254 4.574 4.320 -0.000 0.000 0.257 250 A C 0.982 178.631 177.584 0.108 0.000 1.089 250 A CA -0.367 51.783 52.037 0.188 0.000 0.794 250 A CB 0.410 19.461 19.000 0.085 0.000 1.029 250 A HN 0.798 nan 8.150 nan 0.000 0.488 251 K N 0.107 120.571 120.400 0.107 0.000 2.459 251 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 251 K C 0.566 177.191 176.600 0.041 0.000 1.030 251 K CA 0.801 57.124 56.287 0.060 0.000 1.026 251 K CB 0.019 32.548 32.500 0.047 0.000 0.809 251 K HN 0.803 nan 8.250 nan 0.000 0.504 252 R N -0.642 119.884 120.500 0.044 0.000 2.795 252 R HA 0.273 4.613 4.340 -0.000 0.000 0.268 252 R C -1.581 174.732 176.300 0.022 0.000 1.041 252 R CA -1.044 55.073 56.100 0.027 0.000 0.927 252 R CB 0.490 30.805 30.300 0.025 0.000 1.235 252 R HN -0.270 nan 8.270 nan 0.000 0.463 253 D N 0.863 121.271 120.400 0.013 0.000 2.455 253 D HA 0.197 4.837 4.640 -0.000 0.000 0.241 253 D C -0.359 175.948 176.300 0.011 0.000 1.138 253 D CA 0.854 54.858 54.000 0.006 0.000 0.877 253 D CB 1.432 42.235 40.800 0.004 0.000 1.187 253 D HN 0.492 nan 8.370 nan 0.000 0.451 254 T N -0.365 114.192 114.554 0.006 0.000 2.787 254 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 254 T C -1.181 173.523 174.700 0.007 0.000 1.221 254 T CA -0.621 61.487 62.100 0.014 0.000 1.006 254 T CB 1.513 70.398 68.868 0.028 0.000 1.328 254 T HN 0.402 nan 8.240 nan 0.000 0.509 255 T N -0.182 114.383 114.554 0.018 0.000 2.907 255 T HA 0.720 5.069 4.350 -0.000 0.000 0.292 255 T C 1.587 176.309 174.700 0.037 0.000 1.043 255 T CA -0.092 62.020 62.100 0.020 0.000 1.003 255 T CB 1.307 70.188 68.868 0.022 0.000 1.084 255 T HN 0.874 nan 8.240 nan 0.000 0.483 256 A N 1.851 124.693 122.820 0.037 0.000 1.929 256 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 256 A C 2.521 180.162 177.584 0.094 0.000 1.211 256 A CA 2.685 54.760 52.037 0.064 0.000 0.657 256 A CB -1.544 17.485 19.000 0.049 0.000 0.827 256 A HN 1.505 nan 8.150 nan 0.000 0.462 257 A N -1.472 121.394 122.820 0.076 0.000 2.066 257 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 257 A C 2.012 179.645 177.584 0.082 0.000 1.157 257 A CA 1.585 53.674 52.037 0.087 0.000 0.670 257 A CB -0.358 18.681 19.000 0.064 0.000 0.804 257 A HN 0.700 nan 8.150 nan 0.000 0.453 258 E N -0.229 120.009 120.200 0.063 0.000 2.060 258 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 258 E C 1.930 178.563 176.600 0.055 0.000 0.974 258 E CA 1.009 57.438 56.400 0.049 0.000 0.808 258 E CB -0.038 29.683 29.700 0.036 0.000 0.768 258 E HN 0.276 nan 8.360 nan 0.000 0.453 259 V N 2.461 122.420 119.914 0.075 0.000 2.250 259 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 259 V C 2.062 178.200 176.094 0.073 0.000 1.060 259 V CA 2.181 64.533 62.300 0.086 0.000 1.030 259 V CB -0.675 31.230 31.823 0.138 0.000 0.643 259 V HN 0.316 nan 8.190 nan 0.000 0.445 260 N N 0.180 118.990 118.700 0.183 0.000 2.120 260 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 260 N C 1.833 177.460 175.510 0.195 0.000 1.024 260 N CA 1.652 54.893 53.050 0.318 0.000 0.852 260 N CB -0.603 38.117 38.487 0.389 0.000 1.003 260 N HN 0.515 nan 8.380 nan 0.000 0.424 261 A N 0.927 123.803 122.820 0.093 0.000 1.933 261 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 261 A C 2.315 179.869 177.584 -0.051 0.000 1.175 261 A CA 0.816 52.858 52.037 0.008 0.000 0.628 261 A CB -0.620 18.388 19.000 0.013 0.000 0.814 261 A HN 0.209 nan 8.150 nan 0.000 0.444 262 I N -0.619 119.924 120.570 -0.044 0.000 2.226 262 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 262 I C 2.564 178.602 176.117 -0.131 0.000 1.100 262 I CA 1.157 62.411 61.300 -0.077 0.000 1.374 262 I CB -0.235 37.726 38.000 -0.064 0.000 1.057 262 I HN 0.265 nan 8.210 nan 0.000 0.413 263 M N 0.085 119.569 119.600 -0.193 0.000 2.156 263 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 263 M C 2.298 178.511 176.300 -0.144 0.000 1.067 263 M CA 1.569 56.712 55.300 -0.262 0.000 1.131 263 M CB -1.163 30.972 32.600 -0.775 0.000 1.368 263 M HN 0.137 nan 8.290 nan 0.000 0.416 264 K N 0.659 120.889 120.400 -0.284 0.000 2.032 264 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 264 K C 1.997 178.411 176.600 -0.310 0.000 1.048 264 K CA 1.798 57.675 56.287 -0.683 0.000 0.927 264 K CB -0.082 31.869 32.500 -0.914 0.000 0.712 264 K HN 0.365 nan 8.250 nan 0.000 0.441 265 E N -0.191 119.893 120.200 -0.195 0.000 2.058 265 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 265 E C 1.756 178.304 176.600 -0.086 0.000 0.997 265 E CA 1.219 57.548 56.400 -0.117 0.000 0.801 265 E CB -0.179 29.470 29.700 -0.086 0.000 0.746 265 E HN 0.432 nan 8.360 nan 0.000 0.450 266 A N 0.773 123.543 122.820 -0.084 0.000 1.972 266 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 266 A C 2.307 179.876 177.584 -0.025 0.000 1.169 266 A CA 1.908 53.913 52.037 -0.054 0.000 0.635 266 A CB -0.593 18.370 19.000 -0.062 0.000 0.810 266 A HN 0.459 nan 8.150 nan 0.000 0.446 267 S N -0.357 115.332 115.700 -0.018 0.000 2.436 267 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 267 S C 1.456 176.069 174.600 0.023 0.000 1.014 267 S CA 1.114 59.338 58.200 0.039 0.000 0.950 267 S CB -0.287 62.987 63.200 0.124 0.000 0.784 267 S HN 0.663 nan 8.310 nan 0.000 0.504 268 E N 1.224 121.412 120.200 -0.021 0.000 2.371 268 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 268 E C 1.481 178.076 176.600 -0.008 0.000 1.012 268 E CA 0.428 56.820 56.400 -0.013 0.000 0.860 268 E CB 0.001 29.678 29.700 -0.038 0.000 0.811 268 E HN 0.679 nan 8.360 nan 0.000 0.502 269 G N 0.516 109.308 108.800 -0.014 0.000 3.434 269 G HA2 0.286 4.246 3.960 -0.000 0.000 0.192 269 G HA3 0.286 4.246 3.960 -0.000 0.000 0.192 269 G C 1.165 176.062 174.900 -0.004 0.000 1.704 269 G CA 0.248 45.340 45.100 -0.013 0.000 0.936 269 G HN 0.173 nan 8.290 nan 0.000 0.623 270 A N -0.535 122.278 122.820 -0.011 0.000 1.933 270 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 270 A C 2.131 179.716 177.584 0.002 0.000 1.175 270 A CA 1.079 53.111 52.037 -0.009 0.000 0.628 270 A CB -0.499 18.488 19.000 -0.022 0.000 0.814 270 A HN 0.311 nan 8.150 nan 0.000 0.444 271 L N 0.309 121.534 121.223 0.005 0.000 2.653 271 L HA 0.072 4.412 4.340 -0.000 0.000 0.232 271 L C 0.706 177.604 176.870 0.045 0.000 1.169 271 L CA -0.287 54.566 54.840 0.021 0.000 0.951 271 L CB -0.322 41.745 42.059 0.014 0.000 1.181 271 L HN 0.404 nan 8.230 nan 0.000 0.460 272 K N 0.341 120.766 120.400 0.043 0.000 2.401 272 K HA 0.304 4.624 4.320 -0.000 0.000 0.278 272 K C 0.871 177.514 176.600 0.072 0.000 1.018 272 K CA 0.457 56.778 56.287 0.056 0.000 0.981 272 K CB 0.502 33.028 32.500 0.043 0.000 0.933 272 K HN 0.104 nan 8.250 nan 0.000 0.477 273 G N 2.586 111.437 108.800 0.086 0.000 2.182 273 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 273 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 273 G C 0.123 175.086 174.900 0.105 0.000 1.042 273 G CA 0.365 45.520 45.100 0.092 0.000 0.775 273 G HN 0.709 nan 8.290 nan 0.000 0.501 274 I N -2.153 118.482 120.570 0.110 0.000 4.578 274 I HA 0.306 4.476 4.170 -0.000 0.000 0.296 274 I C 0.188 176.375 176.117 0.118 0.000 1.136 274 I CA 0.036 61.404 61.300 0.114 0.000 1.344 274 I CB 0.297 38.361 38.000 0.107 0.000 1.712 274 I HN 0.181 nan 8.210 nan 0.000 0.460 275 L N 1.805 123.096 121.223 0.112 0.000 2.276 275 L HA 0.807 5.147 4.340 -0.000 0.000 0.286 275 L C 0.194 177.167 176.870 0.172 0.000 1.024 275 L CA -0.190 54.729 54.840 0.132 0.000 0.826 275 L CB 0.633 42.750 42.059 0.097 0.000 1.211 275 L HN 0.133 nan 8.230 nan 0.000 0.422 276 G N 3.324 112.256 108.800 0.219 0.000 2.522 276 G HA2 0.371 4.331 3.960 -0.000 0.000 0.304 276 G HA3 0.371 4.331 3.960 -0.000 0.000 0.304 276 G C -1.945 173.176 174.900 0.368 0.000 1.210 276 G CA -0.343 44.917 45.100 0.267 0.000 0.960 276 G HN 0.590 nan 8.290 nan 0.000 0.497 277 Y N 0.338 120.772 120.300 0.223 0.000 2.354 277 Y HA 0.499 5.049 4.550 0.000 0.000 0.330 277 Y C -0.652 175.393 175.900 0.242 0.000 1.011 277 Y CA -1.132 57.125 58.100 0.263 0.000 1.099 277 Y CB 1.914 40.502 38.460 0.215 0.000 1.179 277 Y HN 0.609 nan 8.280 nan 0.000 0.442 278 N N 3.840 122.460 118.700 -0.133 0.000 2.342 278 N HA 0.287 5.027 4.740 -0.000 0.000 0.293 278 N C -0.288 175.082 175.510 -0.234 0.000 1.026 278 N CA -0.244 52.781 53.050 -0.041 0.000 0.857 278 N CB 1.636 40.244 38.487 0.202 0.000 1.256 278 N HN 0.830 nan 8.380 nan 0.000 0.484 279 E N 1.565 121.720 120.200 -0.075 0.000 2.514 279 E HA 0.354 4.704 4.350 -0.000 0.000 0.215 279 E C -0.251 176.357 176.600 0.013 0.000 0.946 279 E CA -0.357 56.022 56.400 -0.034 0.000 1.038 279 E CB 0.590 30.332 29.700 0.070 0.000 1.069 279 E HN 0.680 nan 8.360 nan 0.000 0.503 280 A N 2.199 125.032 122.820 0.023 0.000 2.332 280 A HA 0.315 4.635 4.320 -0.000 0.000 0.258 280 A C -2.244 175.348 177.584 0.013 0.000 1.087 280 A CA -1.080 50.964 52.037 0.010 0.000 0.802 280 A CB -0.046 18.946 19.000 -0.014 0.000 1.042 280 A HN -0.033 nan 8.150 nan 0.000 0.489 281 P HA 0.333 nan 4.420 nan 0.000 0.232 281 P C -0.951 176.337 177.300 -0.022 0.000 1.814 281 P CA 0.314 63.418 63.100 0.007 0.000 1.085 281 P CB -0.207 31.494 31.700 0.002 0.000 1.901 282 L N 2.263 123.472 121.223 -0.023 0.000 2.304 282 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 282 L C 0.793 177.591 176.870 -0.121 0.000 1.010 282 L CA -1.365 53.397 54.840 -0.132 0.000 0.813 282 L CB 1.848 43.722 42.059 -0.308 0.000 1.315 282 L HN 0.026 nan 8.230 nan 0.000 0.445 283 V N -3.092 116.680 119.914 -0.237 0.000 3.126 283 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 283 V C 0.891 176.729 176.094 -0.426 0.000 1.138 283 V CA -0.000 62.149 62.300 -0.251 0.000 1.034 283 V CB 1.443 33.198 31.823 -0.112 0.000 1.075 283 V HN 0.916 nan 8.190 nan 0.000 0.442 284 S N 0.939 116.385 115.700 -0.424 0.000 2.380 284 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 284 S C 1.827 176.347 174.600 -0.133 0.000 1.043 284 S CA 1.993 60.008 58.200 -0.307 0.000 1.038 284 S CB -0.705 62.495 63.200 -0.000 0.000 0.872 284 S HN 0.801 nan 8.310 nan 0.000 0.456 285 I N 2.771 123.254 120.570 -0.145 0.000 2.567 285 I HA -0.132 4.038 4.170 -0.000 0.000 0.257 285 I C 1.025 177.031 176.117 -0.185 0.000 1.184 285 I CA 1.460 62.680 61.300 -0.134 0.000 1.451 285 I CB -1.068 36.858 38.000 -0.124 0.000 1.089 285 I HN 0.280 nan 8.210 nan 0.000 0.441 286 D N -0.055 120.159 120.400 -0.310 0.000 2.348 286 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 286 D C 1.448 177.348 176.300 -0.667 0.000 0.970 286 D CA 0.873 54.578 54.000 -0.492 0.000 0.889 286 D CB -0.079 40.327 40.800 -0.656 0.000 0.912 286 D HN 0.354 nan 8.370 nan 0.000 0.524 287 F N 0.065 119.887 119.950 -0.213 0.000 2.695 287 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 287 F C 0.821 176.616 175.800 -0.008 0.000 1.091 287 F CA -0.768 57.171 58.000 -0.102 0.000 1.300 287 F CB -0.309 38.620 39.000 -0.117 0.000 1.071 287 F HN -0.293 nan 8.300 nan 0.000 0.578 288 N N 0.233 118.973 118.700 0.068 0.000 2.468 288 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 288 N C 0.500 176.097 175.510 0.144 0.000 1.199 288 N CA 0.748 53.850 53.050 0.088 0.000 0.928 288 N CB -0.013 38.462 38.487 -0.020 0.000 1.059 288 N HN 0.272 nan 8.380 nan 0.000 0.467 289 H N 0.363 119.450 119.070 0.028 0.000 3.237 289 H HA -0.221 4.335 4.556 -0.000 0.000 0.231 289 H C -0.623 174.690 175.328 -0.024 0.000 1.148 289 H CA 0.909 56.785 56.048 -0.287 0.000 1.155 289 H CB -1.536 28.009 29.762 -0.363 0.000 1.210 289 H HN 0.583 nan 8.280 nan 0.000 0.317 290 N N 1.236 120.068 118.700 0.220 0.000 2.411 290 N HA 0.079 4.819 4.740 -0.000 0.000 0.259 290 N C -1.619 174.141 175.510 0.418 0.000 1.103 290 N CA -1.172 52.053 53.050 0.291 0.000 0.954 290 N CB 1.129 39.798 38.487 0.302 0.000 1.085 290 N HN 0.190 nan 8.380 nan 0.000 0.485 291 P HA 0.042 nan 4.420 nan 0.000 0.242 291 P C -0.091 177.304 177.300 0.159 0.000 1.197 291 P CA 0.139 63.392 63.100 0.256 0.000 0.765 291 P CB 0.060 31.859 31.700 0.165 0.000 0.936 292 A N 0.159 123.105 122.820 0.211 0.000 2.386 292 A HA 0.292 4.612 4.320 -0.000 0.000 0.248 292 A C 1.665 179.363 177.584 0.190 0.000 1.082 292 A CA -0.048 52.100 52.037 0.185 0.000 0.789 292 A CB 0.135 19.262 19.000 0.212 0.000 1.025 292 A HN 0.022 nan 8.150 nan 0.000 0.490 293 S N -0.206 115.587 115.700 0.154 0.000 2.406 293 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 293 S C 0.811 175.498 174.600 0.146 0.000 1.020 293 S CA 1.341 59.631 58.200 0.150 0.000 0.965 293 S CB -0.078 63.188 63.200 0.109 0.000 0.798 293 S HN 0.822 nan 8.310 nan 0.000 0.488 294 S N 0.152 115.941 115.700 0.148 0.000 2.562 294 S HA 0.482 4.952 4.470 -0.000 0.000 0.274 294 S C -1.430 173.280 174.600 0.182 0.000 1.160 294 S CA -0.588 57.689 58.200 0.129 0.000 0.933 294 S CB 1.693 64.937 63.200 0.072 0.000 1.100 294 S HN 0.056 nan 8.310 nan 0.000 0.468 295 T N 4.497 119.164 114.554 0.189 0.000 2.963 295 T HA 0.332 4.682 4.350 -0.000 0.000 0.328 295 T C -0.700 174.111 174.700 0.186 0.000 1.048 295 T CA -0.295 61.939 62.100 0.224 0.000 1.033 295 T CB 0.060 69.085 68.868 0.261 0.000 1.010 295 T HN 0.512 nan 8.240 nan 0.000 0.469 296 F N 3.464 123.461 119.950 0.079 0.000 2.578 296 F HA 0.275 4.802 4.527 -0.000 0.000 0.376 296 F C 0.396 176.174 175.800 -0.037 0.000 1.085 296 F CA -0.423 57.587 58.000 0.018 0.000 1.260 296 F CB 0.481 39.532 39.000 0.086 0.000 1.095 296 F HN 0.349 nan 8.300 nan 0.000 0.573 297 D N 5.379 125.308 120.400 -0.785 0.000 2.473 297 D HA 0.323 4.963 4.640 -0.000 0.000 0.226 297 D C 0.689 176.448 176.300 -0.903 0.000 1.089 297 D CA 0.075 53.727 54.000 -0.579 0.000 0.883 297 D CB 1.413 42.090 40.800 -0.204 0.000 1.029 297 D HN 0.717 nan 8.370 nan 0.000 0.517 298 A N 2.640 125.013 122.820 -0.745 0.000 2.070 298 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 298 A C 2.014 179.491 177.584 -0.178 0.000 1.159 298 A CA 1.920 53.739 52.037 -0.362 0.000 0.656 298 A CB -0.595 18.356 19.000 -0.082 0.000 0.800 298 A HN 0.614 nan 8.150 nan 0.000 0.453 299 T N -1.954 112.508 114.554 -0.154 0.000 2.962 299 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 299 T C 1.447 176.105 174.700 -0.070 0.000 1.088 299 T CA 1.317 63.380 62.100 -0.062 0.000 1.127 299 T CB -0.383 68.476 68.868 -0.014 0.000 0.883 299 T HN 0.353 nan 8.240 nan 0.000 0.493 300 L N 0.983 122.121 121.223 -0.141 0.000 2.607 300 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 300 L C 0.652 177.452 176.870 -0.116 0.000 1.123 300 L CA -0.168 54.594 54.840 -0.130 0.000 0.890 300 L CB -0.491 41.455 42.059 -0.188 0.000 1.103 300 L HN 0.158 nan 8.230 nan 0.000 0.468 301 T N 1.316 115.811 114.554 -0.098 0.000 2.902 301 T HA 0.160 4.510 4.350 -0.000 0.000 0.301 301 T C 0.112 174.810 174.700 -0.004 0.000 1.012 301 T CA 0.284 62.379 62.100 -0.010 0.000 1.151 301 T CB 0.929 69.853 68.868 0.094 0.000 0.946 301 T HN -0.086 nan 8.240 nan 0.000 0.542 302 K N 2.053 122.445 120.400 -0.012 0.000 2.427 302 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 302 K C -1.383 175.189 176.600 -0.047 0.000 0.931 302 K CA -0.671 55.599 56.287 -0.028 0.000 0.793 302 K CB 1.989 34.465 32.500 -0.041 0.000 1.211 302 K HN 0.349 nan 8.250 nan 0.000 0.426 303 V N 1.429 121.317 119.914 -0.043 0.000 2.569 303 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 303 V C -0.985 175.077 176.094 -0.053 0.000 1.044 303 V CA -0.833 61.428 62.300 -0.065 0.000 0.874 303 V CB 1.822 33.616 31.823 -0.047 0.000 1.002 303 V HN 0.708 nan 8.190 nan 0.000 0.424 304 S N 3.988 119.648 115.700 -0.066 0.000 2.542 304 S HA 0.665 5.135 4.470 -0.000 0.000 0.245 304 S C 0.642 175.212 174.600 -0.050 0.000 1.325 304 S CA 0.718 58.889 58.200 -0.048 0.000 1.176 304 S CB 0.355 63.528 63.200 -0.044 0.000 1.045 304 S HN 1.921 nan 8.310 nan 0.000 0.481 305 G N 5.461 114.238 108.800 -0.039 0.000 2.557 305 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 305 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 305 G C 0.631 175.503 174.900 -0.046 0.000 1.162 305 G CA 0.204 45.284 45.100 -0.034 0.000 0.964 305 G HN 0.583 nan 8.290 nan 0.000 0.541 306 R N -0.057 120.414 120.500 -0.049 0.000 2.300 306 R HA 0.310 4.650 4.340 -0.000 0.000 0.199 306 R C 0.955 177.182 176.300 -0.122 0.000 0.920 306 R CA 0.003 56.066 56.100 -0.061 0.000 1.046 306 R CB -0.715 29.567 30.300 -0.031 0.000 0.984 306 R HN 0.411 nan 8.270 nan 0.000 0.493 307 L N 1.199 122.345 121.223 -0.129 0.000 2.319 307 L HA 0.236 4.576 4.340 -0.000 0.000 0.280 307 L C -0.654 176.055 176.870 -0.269 0.000 1.099 307 L CA -0.267 54.463 54.840 -0.183 0.000 0.828 307 L CB 1.348 43.340 42.059 -0.113 0.000 1.150 307 L HN -0.271 nan 8.230 nan 0.000 0.442 308 V N 5.470 125.095 119.914 -0.482 0.000 2.588 308 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 308 V C -0.361 175.490 176.094 -0.405 0.000 1.042 308 V CA -0.920 61.055 62.300 -0.542 0.000 0.877 308 V CB 1.797 33.024 31.823 -0.992 0.000 0.996 308 V HN 0.710 nan 8.190 nan 0.000 0.425 309 K N 3.827 124.123 120.400 -0.173 0.000 2.376 309 K HA 0.818 5.138 4.320 -0.000 0.000 0.257 309 K C -1.166 175.443 176.600 0.015 0.000 0.939 309 K CA -0.470 55.779 56.287 -0.063 0.000 0.809 309 K CB 1.969 34.431 32.500 -0.064 0.000 1.121 309 K HN 0.655 nan 8.250 nan 0.000 0.425 310 V N -0.587 119.379 119.914 0.087 0.000 3.078 310 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 310 V C -0.967 175.148 176.094 0.035 0.000 1.138 310 V CA -0.702 61.690 62.300 0.155 0.000 1.007 310 V CB 1.991 34.063 31.823 0.414 0.000 1.045 310 V HN 0.710 nan 8.190 nan 0.000 0.432 311 S N 1.167 116.810 115.700 -0.094 0.000 2.541 311 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 311 S C -0.720 173.690 174.600 -0.317 0.000 1.133 311 S CA -0.596 57.457 58.200 -0.245 0.000 0.876 311 S CB 1.710 64.675 63.200 -0.393 0.000 1.105 311 S HN 1.319 nan 8.310 nan 0.000 0.470 312 S N 0.657 116.177 115.700 -0.301 0.000 2.548 312 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 312 S C -1.960 172.497 174.600 -0.239 0.000 1.129 312 S CA -0.659 57.416 58.200 -0.208 0.000 0.931 312 S CB 0.509 63.716 63.200 0.012 0.000 1.068 312 S HN 0.607 nan 8.310 nan 0.000 0.480 313 W N 4.196 125.372 121.300 -0.206 0.000 2.376 313 W HA 0.608 5.268 4.660 -0.000 0.000 0.322 313 W C -0.354 176.179 176.519 0.023 0.000 1.160 313 W CA -0.528 56.652 57.345 -0.275 0.000 1.218 313 W CB 0.743 29.562 29.460 -1.067 0.000 1.205 313 W HN 0.676 nan 8.180 nan 0.000 0.559 314 Y N -0.050 120.309 120.300 0.100 0.000 2.401 314 Y HA 0.276 4.826 4.550 -0.000 0.000 0.330 314 Y C -0.692 175.288 175.900 0.134 0.000 1.071 314 Y CA -1.653 56.518 58.100 0.118 0.000 1.049 314 Y CB 1.084 39.597 38.460 0.087 0.000 1.239 314 Y HN 0.272 nan 8.280 nan 0.000 0.437 315 D N 4.452 124.990 120.400 0.231 0.000 2.342 315 D HA -0.039 4.601 4.640 -0.000 0.000 0.260 315 D C 0.690 177.100 176.300 0.184 0.000 1.278 315 D CA 0.219 54.326 54.000 0.178 0.000 0.910 315 D CB 0.628 41.619 40.800 0.319 0.000 1.079 315 D HN 0.890 nan 8.370 nan 0.000 0.496 316 N N 3.409 122.097 118.700 -0.020 0.000 2.364 316 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 316 N C 0.823 176.446 175.510 0.187 0.000 1.022 316 N CA 0.869 53.956 53.050 0.062 0.000 0.883 316 N CB 0.118 38.503 38.487 -0.171 0.000 0.965 316 N HN 0.560 nan 8.380 nan 0.000 0.438 317 E N -0.090 120.252 120.200 0.237 0.000 2.057 317 E HA -0.009 4.340 4.350 -0.000 0.000 0.190 317 E C 1.630 178.433 176.600 0.338 0.000 0.969 317 E CA 0.202 56.783 56.400 0.301 0.000 0.812 317 E CB -0.167 29.765 29.700 0.387 0.000 0.777 317 E HN 0.373 nan 8.360 nan 0.000 0.455 318 W N 1.429 122.791 121.300 0.102 0.000 2.443 318 W HA -0.039 4.620 4.660 -0.000 0.000 0.296 318 W C 2.032 178.576 176.519 0.043 0.000 1.202 318 W CA 1.415 58.748 57.345 -0.019 0.000 1.312 318 W CB -0.002 29.392 29.460 -0.109 0.000 1.120 318 W HN 0.112 nan 8.180 nan 0.000 0.536 319 G N 0.341 109.271 108.800 0.217 0.000 2.433 319 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.216 319 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.216 319 G C 1.321 176.265 174.900 0.072 0.000 1.186 319 G CA 0.974 46.153 45.100 0.132 0.000 0.779 319 G HN 0.278 nan 8.290 nan 0.000 0.543 320 F N 1.973 121.942 119.950 0.030 0.000 2.126 320 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 320 F C 2.952 178.698 175.800 -0.089 0.000 1.096 320 F CA 1.836 59.840 58.000 0.006 0.000 1.255 320 F CB -0.155 38.891 39.000 0.076 0.000 0.997 320 F HN 0.148 nan 8.300 nan 0.000 0.479 321 S N 0.355 116.054 115.700 -0.001 0.000 2.382 321 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 321 S C 1.806 176.163 174.600 -0.405 0.000 1.027 321 S CA 1.244 59.324 58.200 -0.200 0.000 0.991 321 S CB -0.467 62.612 63.200 -0.201 0.000 0.823 321 S HN 0.479 nan 8.310 nan 0.000 0.469 322 N N 0.868 119.278 118.700 -0.483 0.000 2.244 322 N HA -0.010 4.730 4.740 -0.000 0.000 0.183 322 N C 1.704 176.980 175.510 -0.390 0.000 1.016 322 N CA 0.686 53.458 53.050 -0.464 0.000 0.866 322 N CB -0.091 38.120 38.487 -0.458 0.000 0.980 322 N HN 0.241 nan 8.380 nan 0.000 0.430 323 R N 0.643 120.927 120.500 -0.360 0.000 2.115 323 R HA 0.083 4.423 4.340 -0.000 0.000 0.230 323 R C 2.057 178.070 176.300 -0.478 0.000 1.111 323 R CA 0.444 56.314 56.100 -0.383 0.000 0.976 323 R CB -0.483 29.642 30.300 -0.292 0.000 0.870 323 R HN 0.307 nan 8.270 nan 0.000 0.445 324 M N 0.538 119.823 119.600 -0.526 0.000 2.149 324 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 324 M C 2.310 178.346 176.300 -0.439 0.000 1.064 324 M CA 1.438 56.460 55.300 -0.463 0.000 1.102 324 M CB -0.746 31.616 32.600 -0.397 0.000 1.369 324 M HN 0.085 nan 8.290 nan 0.000 0.408 325 L N -0.452 120.453 121.223 -0.531 0.000 2.044 325 L HA -0.208 4.132 4.340 -0.000 0.000 0.205 325 L C 2.103 178.579 176.870 -0.655 0.000 1.075 325 L CA 0.921 55.344 54.840 -0.695 0.000 0.747 325 L CB -0.837 40.580 42.059 -1.070 0.000 0.903 325 L HN 0.211 nan 8.230 nan 0.000 0.435 326 D N -0.253 119.765 120.400 -0.636 0.000 2.104 326 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 326 D C 2.183 178.112 176.300 -0.618 0.000 0.994 326 D CA 1.861 55.426 54.000 -0.724 0.000 0.830 326 D CB -0.413 39.561 40.800 -1.378 0.000 0.959 326 D HN 0.234 nan 8.370 nan 0.000 0.452 327 T N 0.518 114.790 114.554 -0.470 0.000 2.867 327 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 327 T C 1.994 176.613 174.700 -0.135 0.000 1.057 327 T CA 1.186 63.180 62.100 -0.177 0.000 1.136 327 T CB -0.215 68.579 68.868 -0.124 0.000 0.874 327 T HN 0.198 nan 8.240 nan 0.000 0.466 328 A N 1.824 124.518 122.820 -0.211 0.000 1.902 328 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 328 A C 2.204 179.710 177.584 -0.129 0.000 1.181 328 A CA 1.029 52.959 52.037 -0.177 0.000 0.623 328 A CB -0.637 18.219 19.000 -0.240 0.000 0.818 328 A HN 0.359 nan 8.150 nan 0.000 0.443 329 I N 0.101 120.589 120.570 -0.137 0.000 2.163 329 I HA -0.270 3.899 4.170 -0.000 0.000 0.243 329 I C 2.917 179.026 176.117 -0.013 0.000 1.085 329 I CA 1.623 62.883 61.300 -0.067 0.000 1.347 329 I CB -1.594 36.386 38.000 -0.033 0.000 1.044 329 I HN 0.373 nan 8.210 nan 0.000 0.408 330 A N 0.281 123.114 122.820 0.021 0.000 1.969 330 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 330 A C 2.287 179.917 177.584 0.076 0.000 1.169 330 A CA 1.153 53.254 52.037 0.106 0.000 0.635 330 A CB -0.739 18.402 19.000 0.235 0.000 0.810 330 A HN 0.377 nan 8.150 nan 0.000 0.445 331 L N -0.283 120.963 121.223 0.038 0.000 2.056 331 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 331 L C 2.620 179.495 176.870 0.009 0.000 1.078 331 L CA 2.116 56.975 54.840 0.032 0.000 0.749 331 L CB -0.794 41.264 42.059 -0.000 0.000 0.901 331 L HN 0.316 nan 8.230 nan 0.000 0.433 332 A N -0.688 122.122 122.820 -0.017 0.000 1.930 332 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 332 A C 1.776 179.353 177.584 -0.012 0.000 1.175 332 A CA 1.686 53.707 52.037 -0.027 0.000 0.627 332 A CB -0.540 18.431 19.000 -0.049 0.000 0.815 332 A HN 0.587 nan 8.150 nan 0.000 0.443 333 N N -0.095 118.606 118.700 0.002 0.000 2.235 333 N HA 0.284 5.024 4.740 -0.000 0.000 0.209 333 N C 0.149 175.667 175.510 0.014 0.000 1.122 333 N CA 0.602 53.657 53.050 0.008 0.000 0.845 333 N CB 0.122 38.620 38.487 0.018 0.000 1.004 333 N HN 0.428 nan 8.380 nan 0.000 0.499 334 A N 1.137 123.966 122.820 0.014 0.000 2.477 334 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 334 A C 0.608 178.180 177.584 -0.019 0.000 1.078 334 A CA 0.040 52.081 52.037 0.007 0.000 0.770 334 A CB 0.188 19.193 19.000 0.009 0.000 1.011 334 A HN 0.326 nan 8.150 nan 0.000 0.494 335 K N 0.000 120.387 120.400 -0.022 0.000 2.780 335 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 335 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 335 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543