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 1xpk_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.140 62.100 0.066 0.000 1.349 2 T CB 0.000 68.898 68.868 0.050 0.000 0.612 3 I N 0.803 121.356 120.570 -0.028 0.000 2.619 3 I HA 0.785 4.955 4.170 -0.001 0.000 0.292 3 I C 0.489 176.569 176.117 -0.061 0.000 1.100 3 I CA -0.496 60.734 61.300 -0.116 0.000 1.043 3 I CB 2.233 40.107 38.000 -0.210 0.000 1.239 3 I HN 0.967 nan 8.210 nan 0.000 0.420 4 G N 5.085 113.848 108.800 -0.062 0.000 2.435 4 G HA2 0.428 4.388 3.960 -0.001 0.000 0.296 4 G HA3 0.428 4.388 3.960 -0.001 0.000 0.296 4 G C -1.373 173.514 174.900 -0.022 0.000 1.240 4 G CA -0.772 44.312 45.100 -0.026 0.000 0.872 4 G HN 0.399 nan 8.290 nan 0.000 0.480 5 I N 1.521 122.094 120.570 0.006 0.000 2.363 5 I HA 0.178 4.347 4.170 -0.001 0.000 0.292 5 I C 0.682 176.808 176.117 0.016 0.000 1.075 5 I CA 0.078 61.387 61.300 0.015 0.000 1.333 5 I CB 1.431 39.461 38.000 0.049 0.000 1.415 5 I HN 0.622 nan 8.210 nan 0.000 0.502 6 D N 4.216 124.620 120.400 0.005 0.000 2.262 6 D HA 0.011 4.651 4.640 -0.001 0.000 0.212 6 D C -0.030 176.281 176.300 0.018 0.000 0.964 6 D CA 0.995 54.991 54.000 -0.008 0.000 0.875 6 D CB 0.647 41.438 40.800 -0.015 0.000 0.996 6 D HN 0.175 nan 8.370 nan 0.000 0.497 7 K N -0.547 119.880 120.400 0.045 0.000 2.502 7 K HA 0.598 4.917 4.320 -0.001 0.000 0.257 7 K C -1.095 175.563 176.600 0.097 0.000 0.938 7 K CA -0.774 55.562 56.287 0.083 0.000 0.819 7 K CB 2.290 34.833 32.500 0.072 0.000 1.333 7 K HN 0.201 nan 8.250 nan 0.000 0.434 8 I N 1.468 122.125 120.570 0.146 0.000 2.644 8 I HA 0.549 4.718 4.170 -0.001 0.000 0.291 8 I C -1.686 174.576 176.117 0.241 0.000 1.180 8 I CA -0.329 61.073 61.300 0.169 0.000 1.040 8 I CB 2.145 40.252 38.000 0.178 0.000 1.255 8 I HN 0.824 nan 8.210 nan 0.000 0.422 9 N N 5.292 124.132 118.700 0.234 0.000 2.825 9 N HA 0.703 5.442 4.740 -0.001 0.000 0.253 9 N C -1.783 173.898 175.510 0.285 0.000 1.426 9 N CA -0.419 52.805 53.050 0.290 0.000 0.851 9 N CB 1.915 40.533 38.487 0.218 0.000 1.470 9 N HN 0.468 nan 8.380 nan 0.000 0.517 10 F N -0.531 119.481 119.950 0.103 0.000 2.643 10 F HA 0.738 5.265 4.527 -0.001 0.000 0.314 10 F C -1.973 173.926 175.800 0.165 0.000 1.096 10 F CA -0.930 57.120 58.000 0.083 0.000 0.953 10 F CB 1.175 40.167 39.000 -0.013 0.000 1.345 10 F HN 0.450 nan 8.300 nan 0.000 0.468 11 Y N 2.300 122.741 120.300 0.234 0.000 2.504 11 Y HA 0.707 5.257 4.550 -0.001 0.000 0.344 11 Y C -1.723 174.323 175.900 0.243 0.000 1.023 11 Y CA -1.116 57.045 58.100 0.102 0.000 1.020 11 Y CB 2.076 40.582 38.460 0.078 0.000 1.282 11 Y HN 0.881 nan 8.280 nan 0.000 0.454 12 V N 3.198 122.730 119.914 -0.637 0.000 3.007 12 V HA 0.783 4.903 4.120 -0.001 0.000 0.311 12 V C -2.863 172.801 176.094 -0.716 0.000 1.120 12 V CA -2.554 59.517 62.300 -0.381 0.000 0.980 12 V CB 1.749 33.533 31.823 -0.065 0.000 1.033 12 V HN 0.696 nan 8.190 nan 0.000 0.429 13 P HA 0.150 nan 4.420 nan 0.000 0.270 13 P C 0.170 177.331 177.300 -0.231 0.000 1.223 13 P CA -0.236 62.753 63.100 -0.184 0.000 0.785 13 P CB 0.602 32.293 31.700 -0.016 0.000 0.923 14 K N 0.168 120.385 120.400 -0.304 0.000 2.589 14 K HA -0.008 4.312 4.320 -0.001 0.000 0.192 14 K C -0.366 175.934 176.600 -0.500 0.000 1.029 14 K CA 0.637 56.672 56.287 -0.420 0.000 1.031 14 K CB -0.476 31.702 32.500 -0.537 0.000 0.821 14 K HN 0.331 nan 8.250 nan 0.000 0.502 15 Y N 0.486 120.751 120.300 -0.057 0.000 2.536 15 Y HA 0.419 4.969 4.550 -0.001 0.000 0.347 15 Y C -0.620 175.287 175.900 0.012 0.000 1.000 15 Y CA -1.794 56.249 58.100 -0.095 0.000 1.051 15 Y CB 1.514 39.825 38.460 -0.248 0.000 1.259 15 Y HN 0.120 nan 8.280 nan 0.000 0.468 16 Y N -1.010 119.371 120.300 0.135 0.000 2.552 16 Y HA 0.710 5.259 4.550 -0.001 0.000 0.337 16 Y C -2.206 173.710 175.900 0.027 0.000 1.094 16 Y CA -1.585 56.542 58.100 0.045 0.000 1.028 16 Y CB 0.713 39.189 38.460 0.027 0.000 1.321 16 Y HN 0.525 nan 8.280 nan 0.000 0.456 17 V N 3.491 123.478 119.914 0.120 0.000 2.483 17 V HA 0.341 4.460 4.120 -0.001 0.000 0.295 17 V C -0.483 175.692 176.094 0.135 0.000 1.035 17 V CA -0.512 61.788 62.300 -0.001 0.000 0.896 17 V CB 1.396 33.068 31.823 -0.252 0.000 0.986 17 V HN 0.983 nan 8.190 nan 0.000 0.447 18 D N 6.266 126.753 120.400 0.144 0.000 2.383 18 D HA 0.039 4.678 4.640 -0.001 0.000 0.252 18 D C 1.047 177.389 176.300 0.069 0.000 1.166 18 D CA -0.438 53.661 54.000 0.165 0.000 0.879 18 D CB 1.392 42.286 40.800 0.157 0.000 1.164 18 D HN 0.520 nan 8.370 nan 0.000 0.462 19 M N 3.623 123.256 119.600 0.056 0.000 2.213 19 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 19 M C 2.071 178.468 176.300 0.161 0.000 1.062 19 M CA 0.903 56.240 55.300 0.061 0.000 1.105 19 M CB -1.404 31.214 32.600 0.031 0.000 1.385 19 M HN 0.585 nan 8.290 nan 0.000 0.417 20 A N 0.496 123.381 122.820 0.108 0.000 1.877 20 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 20 A C 2.265 179.891 177.584 0.070 0.000 1.186 20 A CA 1.441 53.526 52.037 0.080 0.000 0.620 20 A CB -0.384 18.648 19.000 0.054 0.000 0.822 20 A HN 0.328 nan 8.150 nan 0.000 0.443 21 K N -0.582 119.858 120.400 0.067 0.000 2.026 21 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 21 K C 1.908 178.547 176.600 0.065 0.000 1.048 21 K CA 1.267 57.586 56.287 0.053 0.000 0.929 21 K CB -1.014 31.514 32.500 0.046 0.000 0.713 21 K HN 0.415 nan 8.250 nan 0.000 0.439 22 L N 1.454 122.723 121.223 0.077 0.000 2.043 22 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 22 L C 2.295 179.287 176.870 0.203 0.000 1.075 22 L CA 2.032 56.932 54.840 0.100 0.000 0.752 22 L CB -0.868 41.200 42.059 0.015 0.000 0.891 22 L HN 0.207 nan 8.230 nan 0.000 0.432 23 A N -0.964 122.010 122.820 0.256 0.000 1.908 23 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 23 A C 2.131 179.697 177.584 -0.029 0.000 1.181 23 A CA 1.857 53.915 52.037 0.034 0.000 0.627 23 A CB -0.625 18.235 19.000 -0.233 0.000 0.818 23 A HN 0.620 nan 8.150 nan 0.000 0.445 24 E N -0.291 119.907 120.200 -0.002 0.000 2.023 24 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 24 E C 2.370 178.972 176.600 0.003 0.000 1.003 24 E CA 1.077 57.470 56.400 -0.012 0.000 0.809 24 E CB -0.381 29.320 29.700 0.002 0.000 0.755 24 E HN 0.591 nan 8.360 nan 0.000 0.449 25 A N 1.415 124.252 122.820 0.029 0.000 1.986 25 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 25 A C 1.963 179.565 177.584 0.030 0.000 1.171 25 A CA 1.319 53.376 52.037 0.033 0.000 0.640 25 A CB -0.314 18.719 19.000 0.055 0.000 0.811 25 A HN 0.027 nan 8.150 nan 0.000 0.451 26 R N -1.647 118.879 120.500 0.042 0.000 2.317 26 R HA 0.227 4.566 4.340 -0.001 0.000 0.208 26 R C 1.114 177.409 176.300 -0.009 0.000 0.914 26 R CA 1.070 57.192 56.100 0.037 0.000 1.060 26 R CB -1.075 29.288 30.300 0.105 0.000 1.015 26 R HN 0.973 nan 8.270 nan 0.000 0.498 27 Q N -0.464 119.319 119.800 -0.028 0.000 2.478 27 Q HA -0.141 4.199 4.340 -0.001 0.000 0.286 27 Q C 0.014 175.961 176.000 -0.089 0.000 1.299 27 Q CA 1.143 56.916 55.803 -0.050 0.000 0.826 27 Q CB -3.085 25.632 28.738 -0.034 0.000 1.199 27 Q HN 0.353 nan 8.270 nan 0.000 0.451 28 V N -3.175 116.650 119.914 -0.148 0.000 3.001 28 V HA 0.868 4.987 4.120 -0.001 0.000 0.314 28 V C -0.059 175.863 176.094 -0.287 0.000 1.099 28 V CA -0.786 61.369 62.300 -0.241 0.000 0.989 28 V CB 2.554 34.150 31.823 -0.378 0.000 1.040 28 V HN 0.523 nan 8.190 nan 0.000 0.434 29 D N 3.159 123.394 120.400 -0.274 0.000 2.401 29 D HA 0.245 4.884 4.640 -0.001 0.000 0.254 29 D C -1.657 174.451 176.300 -0.319 0.000 1.192 29 D CA -1.298 52.563 54.000 -0.231 0.000 0.885 29 D CB 1.953 42.649 40.800 -0.174 0.000 1.147 29 D HN 0.409 nan 8.370 nan 0.000 0.478 30 P HA -0.158 nan 4.420 nan 0.000 0.216 30 P C 0.958 178.167 177.300 -0.152 0.000 1.154 30 P CA 0.950 63.941 63.100 -0.182 0.000 0.865 30 P CB 0.257 31.912 31.700 -0.074 0.000 0.789 31 N N -0.565 118.060 118.700 -0.124 0.000 2.348 31 N HA -0.169 4.571 4.740 -0.001 0.000 0.185 31 N C 1.582 177.032 175.510 -0.100 0.000 1.019 31 N CA 0.908 53.908 53.050 -0.084 0.000 0.880 31 N CB -0.407 38.038 38.487 -0.070 0.000 0.965 31 N HN 0.306 nan 8.380 nan 0.000 0.437 32 K N -0.199 120.080 120.400 -0.203 0.000 2.147 32 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 32 K C 1.064 177.640 176.600 -0.040 0.000 1.049 32 K CA 1.036 57.199 56.287 -0.207 0.000 0.936 32 K CB 0.042 32.308 32.500 -0.390 0.000 0.722 32 K HN -0.028 nan 8.250 nan 0.000 0.446 33 F N 0.659 120.552 119.950 -0.095 0.000 2.274 33 F HA 0.101 4.627 4.527 -0.001 0.000 0.288 33 F C 1.965 177.706 175.800 -0.098 0.000 1.069 33 F CA 0.234 58.167 58.000 -0.111 0.000 1.343 33 F CB -0.825 38.110 39.000 -0.108 0.000 1.089 33 F HN -0.116 nan 8.300 nan 0.000 0.517 34 L N -0.402 120.890 121.223 0.114 0.000 2.079 34 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 34 L C 1.983 178.853 176.870 -0.001 0.000 1.081 34 L CA 1.612 56.468 54.840 0.028 0.000 0.752 34 L CB -0.469 41.597 42.059 0.011 0.000 0.896 34 L HN 0.135 nan 8.230 nan 0.000 0.433 35 I N -2.093 118.477 120.570 0.001 0.000 3.673 35 I HA 0.092 4.261 4.170 -0.001 0.000 0.281 35 I C 2.533 178.648 176.117 -0.003 0.000 1.182 35 I CA 0.655 61.949 61.300 -0.010 0.000 1.391 35 I CB -0.638 37.349 38.000 -0.021 0.000 1.383 35 I HN 0.056 nan 8.210 nan 0.000 0.456 36 G N 3.011 111.807 108.800 -0.006 0.000 2.529 36 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 36 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 36 G C 1.544 176.447 174.900 0.005 0.000 1.177 36 G CA 1.727 46.821 45.100 -0.010 0.000 0.773 36 G HN 0.576 nan 8.290 nan 0.000 0.573 37 I N -3.337 117.241 120.570 0.013 0.000 4.070 37 I HA 0.511 4.681 4.170 -0.001 0.000 0.328 37 I C 1.388 177.562 176.117 0.094 0.000 1.298 37 I CA 0.486 61.788 61.300 0.002 0.000 1.173 37 I CB 0.262 38.120 38.000 -0.236 0.000 1.051 37 I HN 0.321 nan 8.210 nan 0.000 0.409 38 G N 2.173 110.991 108.800 0.031 0.000 2.256 38 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.272 38 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.272 38 G C -0.383 174.476 174.900 -0.069 0.000 1.076 38 G CA -0.132 44.961 45.100 -0.011 0.000 0.882 38 G HN 0.490 nan 8.290 nan 0.000 0.497 39 Q N -0.969 118.784 119.800 -0.080 0.000 2.356 39 Q HA 0.646 4.985 4.340 -0.001 0.000 0.270 39 Q C 0.647 176.562 176.000 -0.143 0.000 1.058 39 Q CA -0.213 55.501 55.803 -0.148 0.000 0.802 39 Q CB 1.908 30.556 28.738 -0.149 0.000 1.303 39 Q HN 0.204 nan 8.270 nan 0.000 0.444 40 T N 0.046 114.462 114.554 -0.230 0.000 3.056 40 T HA 0.169 4.518 4.350 -0.001 0.000 0.243 40 T C -0.288 174.376 174.700 -0.058 0.000 0.995 40 T CA 0.360 62.373 62.100 -0.144 0.000 1.091 40 T CB 0.682 69.421 68.868 -0.215 0.000 0.990 40 T HN 0.388 nan 8.240 nan 0.000 0.464 41 E N 0.972 121.119 120.200 -0.089 0.000 2.275 41 E HA 0.474 4.824 4.350 -0.001 0.000 0.270 41 E C -1.294 175.280 176.600 -0.045 0.000 0.882 41 E CA -0.392 55.990 56.400 -0.030 0.000 0.758 41 E CB 2.637 32.242 29.700 -0.159 0.000 1.195 41 E HN 0.153 nan 8.360 nan 0.000 0.419 42 M N 2.500 122.095 119.600 -0.008 0.000 2.149 42 M HA 0.527 5.006 4.480 -0.001 0.000 0.342 42 M C -0.753 175.566 176.300 0.030 0.000 1.068 42 M CA -0.476 54.793 55.300 -0.051 0.000 0.991 42 M CB 1.000 33.501 32.600 -0.164 0.000 1.596 42 M HN 0.695 nan 8.290 nan 0.000 0.439 43 A N 4.789 127.624 122.820 0.026 0.000 2.511 43 A HA 0.470 4.789 4.320 -0.001 0.000 0.242 43 A C -0.601 177.017 177.584 0.056 0.000 1.069 43 A CA -0.289 51.783 52.037 0.059 0.000 0.763 43 A CB 0.002 19.012 19.000 0.016 0.000 1.001 43 A HN 0.714 nan 8.150 nan 0.000 0.498 44 V N 2.858 122.821 119.914 0.082 0.000 2.495 44 V HA 0.327 4.447 4.120 -0.001 0.000 0.298 44 V C 0.286 176.383 176.094 0.004 0.000 1.031 44 V CA -0.515 61.836 62.300 0.085 0.000 0.871 44 V CB 1.822 33.711 31.823 0.111 0.000 0.988 44 V HN 0.872 nan 8.190 nan 0.000 0.432 45 S N 7.342 123.024 115.700 -0.031 0.000 2.439 45 S HA 0.391 4.861 4.470 -0.001 0.000 0.282 45 S C -2.214 172.435 174.600 0.081 0.000 1.170 45 S CA -0.755 57.439 58.200 -0.010 0.000 1.054 45 S CB 0.896 63.977 63.200 -0.198 0.000 0.956 45 S HN 0.655 nan 8.310 nan 0.000 0.490 46 P HA 0.204 nan 4.420 nan 0.000 0.281 46 P C 0.805 178.296 177.300 0.317 0.000 1.249 46 P CA -0.539 62.657 63.100 0.161 0.000 0.810 46 P CB 0.903 32.720 31.700 0.194 0.000 1.008 47 V N 1.361 121.436 119.914 0.269 0.000 2.469 47 V HA -0.225 3.894 4.120 -0.001 0.000 0.251 47 V C 2.127 178.214 176.094 -0.011 0.000 1.064 47 V CA 2.264 64.567 62.300 0.006 0.000 1.066 47 V CB -1.496 30.215 31.823 -0.188 0.000 0.667 47 V HN 0.711 nan 8.190 nan 0.000 0.461 48 N N 0.177 118.957 118.700 0.133 0.000 2.567 48 N HA -0.098 4.641 4.740 -0.001 0.000 0.195 48 N C 0.364 176.050 175.510 0.293 0.000 1.242 48 N CA 0.445 53.631 53.050 0.226 0.000 0.884 48 N CB -0.045 38.527 38.487 0.141 0.000 1.007 48 N HN 0.408 nan 8.380 nan 0.000 0.450 49 Q N 1.656 121.620 119.800 0.274 0.000 2.464 49 Q HA 0.194 4.534 4.340 -0.001 0.000 0.256 49 Q C -1.014 175.196 176.000 0.349 0.000 1.020 49 Q CA -0.460 55.544 55.803 0.335 0.000 0.716 49 Q CB 1.509 30.452 28.738 0.342 0.000 1.230 49 Q HN 0.466 nan 8.270 nan 0.000 0.494 50 D N -0.050 120.536 120.400 0.309 0.000 2.487 50 D HA 0.193 4.833 4.640 -0.001 0.000 0.262 50 D C 1.494 177.951 176.300 0.262 0.000 1.130 50 D CA -0.773 53.395 54.000 0.280 0.000 1.038 50 D CB 0.784 41.709 40.800 0.208 0.000 1.142 50 D HN 0.422 nan 8.370 nan 0.000 0.575 51 I N -1.827 118.876 120.570 0.222 0.000 2.423 51 I HA -0.203 3.966 4.170 -0.001 0.000 0.254 51 I C 1.512 177.683 176.117 0.091 0.000 1.151 51 I CA 0.798 62.197 61.300 0.163 0.000 1.421 51 I CB -0.358 37.727 38.000 0.142 0.000 1.079 51 I HN 0.100 nan 8.210 nan 0.000 0.431 52 V N 2.116 122.072 119.914 0.070 0.000 2.283 52 V HA -0.238 3.882 4.120 -0.001 0.000 0.243 52 V C 3.040 179.035 176.094 -0.166 0.000 1.039 52 V CA 2.288 64.527 62.300 -0.101 0.000 1.016 52 V CB -0.789 30.901 31.823 -0.223 0.000 0.650 52 V HN 0.732 nan 8.190 nan 0.000 0.449 53 S N -0.103 115.595 115.700 -0.003 0.000 2.368 53 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 53 S C 2.008 176.615 174.600 0.011 0.000 1.030 53 S CA 1.859 60.094 58.200 0.058 0.000 0.999 53 S CB -0.564 62.839 63.200 0.339 0.000 0.844 53 S HN 0.480 nan 8.310 nan 0.000 0.459 54 M N 1.411 121.073 119.600 0.102 0.000 2.159 54 M HA 0.008 4.487 4.480 -0.001 0.000 0.263 54 M C 2.597 178.936 176.300 0.065 0.000 1.063 54 M CA 1.541 56.934 55.300 0.155 0.000 1.110 54 M CB -1.112 31.674 32.600 0.309 0.000 1.374 54 M HN 0.599 nan 8.290 nan 0.000 0.411 55 G N 0.037 108.845 108.800 0.014 0.000 2.404 55 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.215 55 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.215 55 G C 1.627 176.460 174.900 -0.112 0.000 1.174 55 G CA 0.921 46.004 45.100 -0.029 0.000 0.780 55 G HN 0.526 nan 8.290 nan 0.000 0.537 56 A N 1.127 123.801 122.820 -0.243 0.000 1.940 56 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 56 A C 2.266 179.754 177.584 -0.160 0.000 1.176 56 A CA 1.882 53.674 52.037 -0.408 0.000 0.631 56 A CB -0.413 17.983 19.000 -1.008 0.000 0.814 56 A HN 0.351 nan 8.150 nan 0.000 0.446 57 N N 0.293 118.927 118.700 -0.110 0.000 2.188 57 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 57 N C 1.869 177.353 175.510 -0.043 0.000 1.018 57 N CA 1.418 54.388 53.050 -0.133 0.000 0.858 57 N CB -0.488 37.543 38.487 -0.761 0.000 0.989 57 N HN 0.469 nan 8.380 nan 0.000 0.426 58 A N 0.681 123.517 122.820 0.027 0.000 1.930 58 A HA 0.103 4.422 4.320 -0.001 0.000 0.217 58 A C 2.248 179.878 177.584 0.075 0.000 1.175 58 A CA 1.728 53.837 52.037 0.119 0.000 0.627 58 A CB -0.458 18.644 19.000 0.169 0.000 0.815 58 A HN 0.310 nan 8.150 nan 0.000 0.443 59 A N 0.721 123.558 122.820 0.028 0.000 1.975 59 A HA 0.003 4.323 4.320 -0.001 0.000 0.215 59 A C 2.022 179.625 177.584 0.030 0.000 1.170 59 A CA 1.335 53.382 52.037 0.016 0.000 0.656 59 A CB -0.391 18.589 19.000 -0.032 0.000 0.821 59 A HN 0.672 nan 8.150 nan 0.000 0.449 60 K N 0.080 120.514 120.400 0.056 0.000 2.074 60 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 60 K C 0.593 177.231 176.600 0.063 0.000 1.048 60 K CA 1.868 58.214 56.287 0.098 0.000 0.926 60 K CB -0.512 32.123 32.500 0.224 0.000 0.713 60 K HN 0.260 nan 8.250 nan 0.000 0.444 61 D N 1.229 121.661 120.400 0.054 0.000 2.348 61 D HA -0.036 4.603 4.640 -0.001 0.000 0.216 61 D C 1.768 178.091 176.300 0.037 0.000 0.970 61 D CA 1.063 55.084 54.000 0.036 0.000 0.889 61 D CB 0.057 40.874 40.800 0.028 0.000 0.912 61 D HN 0.650 nan 8.370 nan 0.000 0.524 62 I N -2.977 117.621 120.570 0.047 0.000 4.025 62 I HA 0.190 4.360 4.170 -0.001 0.000 0.336 62 I C -0.147 175.993 176.117 0.038 0.000 1.390 62 I CA -0.222 61.108 61.300 0.050 0.000 1.099 62 I CB 0.552 38.593 38.000 0.068 0.000 1.049 62 I HN -0.314 nan 8.210 nan 0.000 0.394 63 I N 3.543 124.130 120.570 0.029 0.000 2.339 63 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 63 I C 0.737 176.864 176.117 0.017 0.000 0.994 63 I CA 0.010 61.320 61.300 0.018 0.000 1.191 63 I CB 1.486 39.489 38.000 0.004 0.000 1.343 63 I HN 0.232 nan 8.210 nan 0.000 0.458 64 T N 1.063 115.628 114.554 0.017 0.000 2.912 64 T HA 0.296 4.645 4.350 -0.001 0.000 0.280 64 T C 0.896 175.601 174.700 0.009 0.000 0.989 64 T CA -0.621 61.488 62.100 0.015 0.000 0.995 64 T CB 1.695 70.576 68.868 0.021 0.000 1.077 64 T HN 0.436 nan 8.240 nan 0.000 0.531 65 D N 0.263 120.668 120.400 0.008 0.000 2.149 65 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 65 D C 2.358 178.663 176.300 0.008 0.000 0.990 65 D CA 1.717 55.719 54.000 0.004 0.000 0.839 65 D CB -0.279 40.523 40.800 0.004 0.000 0.948 65 D HN 0.836 nan 8.370 nan 0.000 0.460 66 E N 0.766 120.975 120.200 0.014 0.000 2.204 66 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 66 E C 1.417 178.031 176.600 0.023 0.000 0.989 66 E CA 1.028 57.440 56.400 0.020 0.000 0.824 66 E CB -0.563 29.150 29.700 0.022 0.000 0.756 66 E HN 0.323 nan 8.360 nan 0.000 0.477 67 D N 1.319 121.731 120.400 0.021 0.000 2.149 67 D HA -0.029 4.611 4.640 -0.001 0.000 0.201 67 D C 1.878 178.189 176.300 0.018 0.000 0.972 67 D CA 1.411 55.424 54.000 0.023 0.000 0.835 67 D CB -0.317 40.494 40.800 0.019 0.000 0.966 67 D HN 0.420 nan 8.370 nan 0.000 0.476 68 K N 0.701 121.103 120.400 0.003 0.000 2.211 68 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 68 K C 2.097 178.701 176.600 0.007 0.000 1.047 68 K CA 0.807 57.084 56.287 -0.016 0.000 0.935 68 K CB 0.157 32.636 32.500 -0.035 0.000 0.728 68 K HN -0.048 nan 8.250 nan 0.000 0.452 69 K N 0.640 121.055 120.400 0.025 0.000 2.262 69 K HA 0.052 4.372 4.320 -0.001 0.000 0.200 69 K C 1.620 178.260 176.600 0.066 0.000 1.049 69 K CA 0.845 57.160 56.287 0.046 0.000 0.979 69 K CB 0.087 32.612 32.500 0.041 0.000 0.773 69 K HN 0.266 nan 8.250 nan 0.000 0.474 70 K N -0.037 120.399 120.400 0.060 0.000 2.361 70 K HA 0.302 4.621 4.320 -0.001 0.000 0.194 70 K C 0.365 177.021 176.600 0.093 0.000 1.032 70 K CA -0.002 56.330 56.287 0.075 0.000 1.048 70 K CB 0.261 32.799 32.500 0.064 0.000 0.842 70 K HN 0.209 nan 8.250 nan 0.000 0.526 71 I N 1.612 122.230 120.570 0.081 0.000 2.505 71 I HA -0.039 4.131 4.170 -0.001 0.000 0.287 71 I C 1.336 177.529 176.117 0.126 0.000 1.104 71 I CA 0.013 61.365 61.300 0.087 0.000 1.387 71 I CB 1.139 39.169 38.000 0.049 0.000 1.404 71 I HN 0.212 nan 8.210 nan 0.000 0.528 72 G N 7.264 116.164 108.800 0.167 0.000 2.744 72 G HA2 0.234 4.194 3.960 -0.001 0.000 0.211 72 G HA3 0.234 4.194 3.960 -0.001 0.000 0.211 72 G C 0.544 175.490 174.900 0.077 0.000 1.146 72 G CA 0.013 45.236 45.100 0.205 0.000 0.787 72 G HN 0.483 nan 8.290 nan 0.000 0.534 73 M N 0.268 119.868 119.600 -0.000 0.000 2.421 73 M HA 0.378 4.858 4.480 -0.001 0.000 0.287 73 M C -1.870 174.368 176.300 -0.104 0.000 1.183 73 M CA -0.540 54.698 55.300 -0.102 0.000 0.916 73 M CB 3.269 35.715 32.600 -0.257 0.000 1.701 73 M HN -0.283 nan 8.290 nan 0.000 0.470 74 V N 4.204 124.032 119.914 -0.144 0.000 2.376 74 V HA 0.538 4.657 4.120 -0.001 0.000 0.287 74 V C -0.600 175.281 176.094 -0.356 0.000 1.015 74 V CA -0.399 61.801 62.300 -0.167 0.000 0.834 74 V CB 1.615 33.404 31.823 -0.057 0.000 1.001 74 V HN 0.676 nan 8.190 nan 0.000 0.428 75 I N 5.148 125.469 120.570 -0.415 0.000 2.378 75 I HA 0.520 4.689 4.170 -0.001 0.000 0.291 75 I C -0.513 175.390 176.117 -0.358 0.000 0.992 75 I CA -0.876 60.062 61.300 -0.604 0.000 1.154 75 I CB 2.112 39.715 38.000 -0.662 0.000 1.315 75 I HN 0.231 nan 8.210 nan 0.000 0.448 76 V N 5.499 125.228 119.914 -0.308 0.000 2.417 76 V HA 0.617 4.737 4.120 -0.001 0.000 0.291 76 V C 0.247 176.265 176.094 -0.127 0.000 1.024 76 V CA -0.507 61.691 62.300 -0.171 0.000 0.861 76 V CB 1.601 33.355 31.823 -0.115 0.000 0.985 76 V HN 0.834 nan 8.190 nan 0.000 0.436 77 A N 3.802 126.566 122.820 -0.093 0.000 2.276 77 A HA 0.866 5.185 4.320 -0.001 0.000 0.316 77 A C -0.093 177.494 177.584 0.005 0.000 1.229 77 A CA -0.327 51.677 52.037 -0.055 0.000 0.851 77 A CB 1.401 20.356 19.000 -0.076 0.000 1.165 77 A HN 0.848 nan 8.150 nan 0.000 0.513 78 T N 0.514 115.084 114.554 0.026 0.000 2.827 78 T HA 0.456 4.805 4.350 -0.001 0.000 0.328 78 T C -0.585 174.155 174.700 0.067 0.000 1.598 78 T CA 0.171 62.314 62.100 0.071 0.000 1.043 78 T CB 1.180 70.096 68.868 0.079 0.000 1.447 78 T HN 0.835 nan 8.240 nan 0.000 0.491 79 E N 0.767 121.024 120.200 0.095 0.000 2.810 79 E HA 0.364 4.713 4.350 -0.001 0.000 0.214 79 E C -0.278 176.391 176.600 0.115 0.000 0.980 79 E CA -0.524 55.914 56.400 0.063 0.000 1.159 79 E CB 0.586 30.266 29.700 -0.033 0.000 1.047 79 E HN 0.234 nan 8.360 nan 0.000 0.484 80 S N 1.064 116.857 115.700 0.154 0.000 2.592 80 S HA 0.470 4.940 4.470 -0.001 0.000 0.243 80 S C 0.304 174.985 174.600 0.134 0.000 1.160 80 S CA -0.258 58.047 58.200 0.174 0.000 1.145 80 S CB 0.822 64.161 63.200 0.231 0.000 0.909 80 S HN 0.476 nan 8.310 nan 0.000 0.487 81 A N 1.334 124.214 122.820 0.099 0.000 2.520 81 A HA 0.336 4.656 4.320 -0.001 0.000 0.235 81 A C 1.353 178.983 177.584 0.076 0.000 1.065 81 A CA -0.086 51.998 52.037 0.080 0.000 0.764 81 A CB 0.140 19.177 19.000 0.062 0.000 1.002 81 A HN 0.797 nan 8.150 nan 0.000 0.502 82 V N -1.652 118.304 119.914 0.071 0.000 3.644 82 V HA 0.279 4.399 4.120 -0.001 0.000 0.267 82 V C 0.332 176.454 176.094 0.047 0.000 1.277 82 V CA 0.786 63.123 62.300 0.061 0.000 1.096 82 V CB -0.188 31.678 31.823 0.073 0.000 0.828 82 V HN 0.751 nan 8.190 nan 0.000 0.446 83 D N -0.145 120.283 120.400 0.047 0.000 2.819 83 D HA 0.655 5.295 4.640 -0.001 0.000 0.232 83 D C 0.546 176.868 176.300 0.036 0.000 1.160 83 D CA 0.254 54.277 54.000 0.038 0.000 0.858 83 D CB 2.766 43.590 40.800 0.039 0.000 1.610 83 D HN 0.096 nan 8.370 nan 0.000 0.481 84 A N 1.930 124.768 122.820 0.031 0.000 2.208 84 A HA 0.347 4.667 4.320 -0.001 0.000 0.209 84 A C 1.143 178.743 177.584 0.028 0.000 1.161 84 A CA 1.438 53.493 52.037 0.030 0.000 0.782 84 A CB 0.187 19.203 19.000 0.027 0.000 0.816 84 A HN 0.516 nan 8.150 nan 0.000 0.477 85 A N -0.643 122.193 122.820 0.026 0.000 1.921 85 A HA 0.350 4.669 4.320 -0.001 0.000 0.202 85 A C 0.963 178.562 177.584 0.025 0.000 1.721 85 A CA 0.383 52.434 52.037 0.023 0.000 1.025 85 A CB -0.095 18.916 19.000 0.018 0.000 1.060 85 A HN 0.252 nan 8.150 nan 0.000 0.535 86 K N 1.639 122.054 120.400 0.025 0.000 2.383 86 K HA 0.471 4.791 4.320 -0.001 0.000 0.286 86 K C -0.062 176.554 176.600 0.026 0.000 1.051 86 K CA 0.126 56.427 56.287 0.023 0.000 0.974 86 K CB 0.522 33.037 32.500 0.024 0.000 0.968 86 K HN 0.377 nan 8.250 nan 0.000 0.475 87 A N 4.006 126.841 122.820 0.025 0.000 2.450 87 A HA 0.290 4.609 4.320 -0.001 0.000 0.255 87 A C 1.188 178.772 177.584 -0.001 0.000 1.096 87 A CA 0.375 52.425 52.037 0.022 0.000 0.778 87 A CB 0.563 19.586 19.000 0.038 0.000 1.031 87 A HN 0.987 nan 8.150 nan 0.000 0.494 88 A N 2.837 125.654 122.820 -0.005 0.000 2.024 88 A HA 0.079 4.398 4.320 -0.001 0.000 0.220 88 A C 2.252 179.800 177.584 -0.060 0.000 1.164 88 A CA 2.148 54.171 52.037 -0.023 0.000 0.643 88 A CB -0.732 18.260 19.000 -0.013 0.000 0.806 88 A HN 1.732 nan 8.150 nan 0.000 0.451 89 A N -0.608 122.172 122.820 -0.067 0.000 2.076 89 A HA 0.020 4.339 4.320 -0.001 0.000 0.220 89 A C 2.135 179.684 177.584 -0.059 0.000 1.160 89 A CA 1.706 53.689 52.037 -0.090 0.000 0.653 89 A CB -0.655 18.262 19.000 -0.138 0.000 0.801 89 A HN 0.382 nan 8.150 nan 0.000 0.455 90 V N -0.607 119.278 119.914 -0.049 0.000 2.323 90 V HA -0.267 3.853 4.120 -0.001 0.000 0.244 90 V C 2.625 178.708 176.094 -0.019 0.000 1.041 90 V CA 2.230 64.506 62.300 -0.040 0.000 1.025 90 V CB -0.809 30.993 31.823 -0.036 0.000 0.656 90 V HN 0.600 nan 8.190 nan 0.000 0.451 91 Q N -0.143 119.624 119.800 -0.055 0.000 2.119 91 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 91 Q C 2.077 177.960 176.000 -0.194 0.000 0.972 91 Q CA 1.673 57.412 55.803 -0.107 0.000 0.847 91 Q CB -0.316 28.341 28.738 -0.135 0.000 0.903 91 Q HN 0.581 nan 8.270 nan 0.000 0.433 92 I N 0.021 120.472 120.570 -0.199 0.000 2.315 92 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 92 I C 2.507 178.515 176.117 -0.182 0.000 1.117 92 I CA 1.157 62.301 61.300 -0.260 0.000 1.404 92 I CB -0.466 37.403 38.000 -0.218 0.000 1.071 92 I HN 0.406 nan 8.210 nan 0.000 0.419 93 H N 1.542 120.508 119.070 -0.173 0.000 2.353 93 H HA -0.210 4.345 4.556 -0.001 0.000 0.300 93 H C 1.940 177.194 175.328 -0.124 0.000 1.090 93 H CA 2.307 58.276 56.048 -0.132 0.000 1.327 93 H CB -0.103 29.597 29.762 -0.104 0.000 1.383 93 H HN 0.314 nan 8.280 nan 0.000 0.508 94 N N 0.550 119.244 118.700 -0.011 0.000 2.039 94 N HA -0.119 4.620 4.740 -0.001 0.000 0.193 94 N C 2.471 177.902 175.510 -0.132 0.000 1.044 94 N CA 1.670 54.690 53.050 -0.051 0.000 0.847 94 N CB -0.529 37.955 38.487 -0.006 0.000 1.030 94 N HN 0.332 nan 8.380 nan 0.000 0.422 95 L N 0.075 121.183 121.223 -0.192 0.000 2.081 95 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 95 L C 1.969 178.740 176.870 -0.166 0.000 1.080 95 L CA 0.994 55.692 54.840 -0.236 0.000 0.754 95 L CB -0.447 41.239 42.059 -0.621 0.000 0.893 95 L HN 0.298 nan 8.230 nan 0.000 0.433 96 L N -0.496 120.590 121.223 -0.228 0.000 2.554 96 L HA 0.119 4.459 4.340 -0.001 0.000 0.226 96 L C 1.352 178.145 176.870 -0.128 0.000 1.137 96 L CA 0.389 55.146 54.840 -0.138 0.000 0.863 96 L CB -0.570 41.386 42.059 -0.171 0.000 0.985 96 L HN 0.487 nan 8.230 nan 0.000 0.451 97 G N 1.521 110.213 108.800 -0.179 0.000 2.273 97 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.280 97 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.280 97 G C 0.213 174.974 174.900 -0.232 0.000 1.047 97 G CA -0.020 44.975 45.100 -0.175 0.000 0.869 97 G HN 0.316 nan 8.290 nan 0.000 0.502 98 I N 0.245 120.563 120.570 -0.420 0.000 2.779 98 I HA 0.244 4.414 4.170 -0.001 0.000 0.285 98 I C 1.274 177.220 176.117 -0.286 0.000 1.134 98 I CA -0.712 60.373 61.300 -0.357 0.000 1.398 98 I CB 0.715 38.476 38.000 -0.397 0.000 1.404 98 I HN 0.520 nan 8.210 nan 0.000 0.587 99 Q N 7.723 127.484 119.800 -0.065 0.000 2.386 99 Q HA 0.034 4.374 4.340 -0.001 0.000 0.282 99 Q C -2.039 174.023 176.000 0.103 0.000 1.050 99 Q CA -0.704 55.106 55.803 0.011 0.000 0.918 99 Q CB -0.290 28.493 28.738 0.075 0.000 1.266 99 Q HN 0.352 nan 8.270 nan 0.000 0.423 100 P HA -0.156 nan 4.420 nan 0.000 0.218 100 P C -0.483 176.625 177.300 -0.320 0.000 1.149 100 P CA 1.113 64.089 63.100 -0.207 0.000 0.817 100 P CB 0.079 31.485 31.700 -0.491 0.000 0.785 101 F N 1.247 121.246 119.950 0.081 0.000 2.640 101 F HA 0.473 4.999 4.527 -0.001 0.000 0.354 101 F C 1.129 176.963 175.800 0.056 0.000 1.213 101 F CA -0.536 57.494 58.000 0.050 0.000 1.314 101 F CB -0.684 38.346 39.000 0.050 0.000 1.679 101 F HN -0.020 nan 8.300 nan 0.000 0.622 102 A N 1.272 124.158 122.820 0.109 0.000 2.539 102 A HA 0.790 5.109 4.320 -0.001 0.000 0.296 102 A C -0.340 177.231 177.584 -0.021 0.000 1.073 102 A CA -1.094 50.984 52.037 0.068 0.000 0.700 102 A CB 1.401 20.459 19.000 0.097 0.000 1.296 102 A HN 0.408 nan 8.150 nan 0.000 0.405 103 R N -0.181 120.322 120.500 0.005 0.000 2.390 103 R HA 0.510 4.849 4.340 -0.001 0.000 0.291 103 R C -1.225 175.099 176.300 0.041 0.000 1.070 103 R CA -0.014 56.118 56.100 0.053 0.000 1.014 103 R CB 0.822 31.198 30.300 0.127 0.000 1.007 103 R HN 0.613 nan 8.270 nan 0.000 0.466 104 C N 4.650 123.993 119.300 0.071 0.000 2.381 104 C HA 0.647 5.107 4.460 -0.001 0.000 0.328 104 C C -0.966 174.113 174.990 0.148 0.000 1.190 104 C CA -0.836 58.170 59.018 -0.021 0.000 1.369 104 C CB -0.303 27.360 27.740 -0.128 0.000 2.029 104 C HN 0.864 nan 8.230 nan 0.000 0.448 105 F N 0.319 120.218 119.950 -0.087 0.000 2.773 105 F HA 0.713 5.240 4.527 -0.001 0.000 0.314 105 F C -0.856 174.908 175.800 -0.059 0.000 1.160 105 F CA -1.117 56.842 58.000 -0.069 0.000 0.920 105 F CB 0.750 39.709 39.000 -0.069 0.000 1.323 105 F HN 0.350 nan 8.300 nan 0.000 0.457 106 E N 1.340 121.615 120.200 0.125 0.000 2.227 106 E HA 0.639 4.988 4.350 -0.001 0.000 0.268 106 E C -1.196 175.478 176.600 0.123 0.000 0.990 106 E CA -1.135 55.281 56.400 0.025 0.000 0.856 106 E CB 2.162 31.884 29.700 0.036 0.000 1.159 106 E HN 0.580 nan 8.360 nan 0.000 0.401 107 M N 1.878 121.498 119.600 0.034 0.000 2.465 107 M HA 0.375 4.854 4.480 -0.001 0.000 0.316 107 M C -0.735 175.581 176.300 0.025 0.000 1.121 107 M CA -0.703 54.632 55.300 0.058 0.000 0.934 107 M CB 2.077 34.682 32.600 0.009 0.000 1.692 107 M HN 0.116 nan 8.290 nan 0.000 0.444 108 K N 2.742 123.166 120.400 0.040 0.000 2.513 108 K HA 0.441 4.760 4.320 -0.001 0.000 0.251 108 K C -1.654 174.974 176.600 0.046 0.000 0.939 108 K CA -0.153 56.155 56.287 0.035 0.000 0.793 108 K CB 1.806 34.331 32.500 0.041 0.000 1.241 108 K HN 0.641 nan 8.250 nan 0.000 0.431 109 E N 3.559 123.784 120.200 0.042 0.000 2.470 109 E HA 0.261 4.611 4.350 -0.001 0.000 0.323 109 E C -0.396 176.209 176.600 0.007 0.000 1.077 109 E CA 0.581 57.012 56.400 0.050 0.000 0.652 109 E CB -0.408 29.382 29.700 0.150 0.000 1.318 109 E HN 0.883 nan 8.360 nan 0.000 0.402 110 A N 0.997 123.800 122.820 -0.028 0.000 5.476 110 A HA -0.376 3.944 4.320 -0.001 0.000 0.327 110 A C 1.541 179.037 177.584 -0.145 0.000 1.778 110 A CA 1.409 53.375 52.037 -0.117 0.000 0.721 110 A CB -1.611 17.288 19.000 -0.168 0.000 1.388 110 A HN 0.997 nan 8.150 nan 0.000 0.397 111 C N -1.830 117.335 119.300 -0.226 0.000 2.613 111 C HA 0.325 4.785 4.460 -0.001 0.000 0.273 111 C C 1.905 176.819 174.990 -0.126 0.000 1.304 111 C CA 1.017 59.927 59.018 -0.180 0.000 1.702 111 C CB -2.002 25.504 27.740 -0.390 0.000 1.792 111 C HN 0.668 nan 8.230 nan 0.000 0.588 112 Y N 2.172 122.333 120.300 -0.231 0.000 2.397 112 Y HA 0.237 4.787 4.550 -0.001 0.000 0.292 112 Y C 2.298 178.158 175.900 -0.066 0.000 1.115 112 Y CA 0.847 58.840 58.100 -0.178 0.000 1.208 112 Y CB -0.531 37.792 38.460 -0.228 0.000 1.046 112 Y HN 0.180 nan 8.280 nan 0.000 0.552 113 A N 1.027 123.738 122.820 -0.182 0.000 2.054 113 A HA -0.277 4.043 4.320 -0.001 0.000 0.223 113 A C 2.335 179.764 177.584 -0.258 0.000 1.169 113 A CA 2.118 54.014 52.037 -0.235 0.000 0.655 113 A CB -1.400 17.553 19.000 -0.078 0.000 0.812 113 A HN 0.636 nan 8.150 nan 0.000 0.462 114 A N -1.692 121.021 122.820 -0.177 0.000 2.067 114 A HA 0.069 4.389 4.320 -0.001 0.000 0.217 114 A C 2.207 179.627 177.584 -0.273 0.000 1.156 114 A CA 1.880 53.795 52.037 -0.203 0.000 0.683 114 A CB -0.799 18.115 19.000 -0.144 0.000 0.808 114 A HN 0.439 nan 8.150 nan 0.000 0.455 115 T N 0.945 115.351 114.554 -0.248 0.000 2.668 115 T HA -0.063 4.286 4.350 -0.001 0.000 0.262 115 T C -0.303 174.192 174.700 -0.343 0.000 1.045 115 T CA 1.635 63.595 62.100 -0.233 0.000 1.152 115 T CB -1.021 67.728 68.868 -0.198 0.000 0.864 115 T HN 0.447 nan 8.240 nan 0.000 0.419 116 P HA 0.032 nan 4.420 nan 0.000 0.222 116 P C 1.246 178.438 177.300 -0.180 0.000 1.147 116 P CA 1.058 64.002 63.100 -0.258 0.000 0.790 116 P CB -0.110 31.454 31.700 -0.228 0.000 0.780 117 A N 1.187 123.877 122.820 -0.217 0.000 1.873 117 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 117 A C 2.299 179.773 177.584 -0.182 0.000 1.186 117 A CA 1.703 53.630 52.037 -0.183 0.000 0.616 117 A CB -1.513 17.352 19.000 -0.224 0.000 0.823 117 A HN 0.322 nan 8.150 nan 0.000 0.442 118 I N -3.544 116.889 120.570 -0.230 0.000 2.500 118 I HA -0.151 4.018 4.170 -0.001 0.000 0.252 118 I C 2.069 178.083 176.117 -0.171 0.000 1.142 118 I CA 1.259 62.435 61.300 -0.207 0.000 1.451 118 I CB -0.503 37.344 38.000 -0.254 0.000 1.093 118 I HN 0.141 nan 8.210 nan 0.000 0.430 119 Q N 1.652 121.332 119.800 -0.200 0.000 2.046 119 Q HA -0.015 4.324 4.340 -0.001 0.000 0.200 119 Q C 2.430 178.382 176.000 -0.080 0.000 0.975 119 Q CA 1.561 57.261 55.803 -0.171 0.000 0.836 119 Q CB -0.286 28.332 28.738 -0.199 0.000 0.896 119 Q HN 0.609 nan 8.270 nan 0.000 0.428 120 L N 0.059 121.248 121.223 -0.056 0.000 2.217 120 L HA -0.044 4.296 4.340 -0.001 0.000 0.211 120 L C 2.374 179.268 176.870 0.040 0.000 1.107 120 L CA 0.613 55.456 54.840 0.005 0.000 0.783 120 L CB -0.518 41.554 42.059 0.022 0.000 0.919 120 L HN 0.091 nan 8.230 nan 0.000 0.442 121 A N 0.541 123.359 122.820 -0.003 0.000 1.933 121 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 121 A C 2.409 180.039 177.584 0.077 0.000 1.175 121 A CA 1.955 54.011 52.037 0.032 0.000 0.628 121 A CB -0.379 18.596 19.000 -0.042 0.000 0.814 121 A HN 0.351 nan 8.150 nan 0.000 0.444 122 K N -0.426 119.975 120.400 0.001 0.000 2.057 122 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 122 K C 1.247 177.850 176.600 0.004 0.000 1.050 122 K CA 1.698 57.968 56.287 -0.028 0.000 0.935 122 K CB -0.257 32.210 32.500 -0.056 0.000 0.715 122 K HN 0.358 nan 8.250 nan 0.000 0.439 123 D N -0.081 120.340 120.400 0.035 0.000 2.144 123 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 123 D C 1.741 178.092 176.300 0.085 0.000 0.984 123 D CA 1.027 55.056 54.000 0.050 0.000 0.834 123 D CB -0.384 40.448 40.800 0.054 0.000 0.955 123 D HN 0.322 nan 8.370 nan 0.000 0.465 124 Y N 1.500 121.800 120.300 0.001 0.000 2.181 124 Y HA -0.123 4.427 4.550 -0.001 0.000 0.288 124 Y C 2.058 177.975 175.900 0.029 0.000 1.146 124 Y CA 1.248 59.359 58.100 0.018 0.000 1.164 124 Y CB -0.401 38.075 38.460 0.027 0.000 0.982 124 Y HN -0.093 nan 8.280 nan 0.000 0.515 125 L N -0.059 121.123 121.223 -0.067 0.000 2.465 125 L HA -0.070 4.269 4.340 -0.001 0.000 0.224 125 L C 2.685 179.552 176.870 -0.006 0.000 1.145 125 L CA 0.556 55.322 54.840 -0.124 0.000 0.834 125 L CB -0.933 41.047 42.059 -0.133 0.000 0.944 125 L HN 0.353 nan 8.230 nan 0.000 0.451 126 A N 0.744 123.553 122.820 -0.020 0.000 1.915 126 A HA -0.285 4.035 4.320 -0.001 0.000 0.220 126 A C 2.244 179.860 177.584 0.053 0.000 1.198 126 A CA 2.675 54.739 52.037 0.044 0.000 0.647 126 A CB -0.906 18.103 19.000 0.014 0.000 0.825 126 A HN 0.496 nan 8.150 nan 0.000 0.456 127 T N -3.633 110.903 114.554 -0.031 0.000 3.145 127 T HA 0.348 4.697 4.350 -0.001 0.000 0.255 127 T C 0.500 175.149 174.700 -0.085 0.000 1.039 127 T CA -0.293 61.775 62.100 -0.054 0.000 0.928 127 T CB -0.110 68.719 68.868 -0.065 0.000 1.029 127 T HN 0.401 nan 8.240 nan 0.000 0.554 128 R N 1.873 122.333 120.500 -0.067 0.000 2.724 128 R HA 0.273 4.612 4.340 -0.001 0.000 0.284 128 R C -2.075 174.234 176.300 0.015 0.000 1.481 128 R CA -1.827 54.226 56.100 -0.078 0.000 1.652 128 R CB 0.946 31.114 30.300 -0.220 0.000 1.175 128 R HN 0.176 nan 8.270 nan 0.000 0.613 129 P HA -0.153 nan 4.420 nan 0.000 0.221 129 P C -0.093 177.077 177.300 -0.218 0.000 1.145 129 P CA 1.274 64.029 63.100 -0.576 0.000 0.795 129 P CB 0.318 31.763 31.700 -0.424 0.000 0.775 130 N N -0.879 117.783 118.700 -0.064 0.000 2.238 130 N HA 0.127 4.867 4.740 -0.001 0.000 0.222 130 N C 0.166 175.710 175.510 0.056 0.000 1.133 130 N CA -0.065 52.987 53.050 0.002 0.000 0.854 130 N CB 0.472 38.951 38.487 -0.012 0.000 1.041 130 N HN 0.260 nan 8.380 nan 0.000 0.510 131 E N 0.278 120.536 120.200 0.097 0.000 2.264 131 E HA 0.474 4.824 4.350 -0.001 0.000 0.260 131 E C -0.516 176.168 176.600 0.140 0.000 0.961 131 E CA -0.678 55.793 56.400 0.117 0.000 0.834 131 E CB 1.741 31.512 29.700 0.117 0.000 1.230 131 E HN -0.031 nan 8.360 nan 0.000 0.412 132 K N 0.198 120.677 120.400 0.131 0.000 2.480 132 K HA 0.608 4.928 4.320 -0.001 0.000 0.258 132 K C -1.474 175.192 176.600 0.110 0.000 0.990 132 K CA -0.821 55.525 56.287 0.098 0.000 0.857 132 K CB 2.413 34.951 32.500 0.064 0.000 1.384 132 K HN 0.128 nan 8.250 nan 0.000 0.446 133 V N 2.022 121.974 119.914 0.064 0.000 2.656 133 V HA 0.357 4.476 4.120 -0.001 0.000 0.307 133 V C -1.309 174.768 176.094 -0.027 0.000 1.051 133 V CA -0.947 61.369 62.300 0.026 0.000 0.893 133 V CB 1.830 33.666 31.823 0.021 0.000 0.999 133 V HN 0.526 nan 8.190 nan 0.000 0.426 134 L N 6.269 127.460 121.223 -0.054 0.000 2.280 134 L HA 0.692 5.032 4.340 -0.001 0.000 0.287 134 L C -0.589 176.207 176.870 -0.123 0.000 1.023 134 L CA 0.095 54.892 54.840 -0.072 0.000 0.819 134 L CB 1.465 43.490 42.059 -0.057 0.000 1.212 134 L HN 0.437 nan 8.230 nan 0.000 0.420 135 V N 6.955 126.790 119.914 -0.132 0.000 2.459 135 V HA 0.521 4.640 4.120 -0.001 0.000 0.295 135 V C -0.006 176.001 176.094 -0.145 0.000 1.029 135 V CA -0.393 61.802 62.300 -0.175 0.000 0.874 135 V CB 1.666 33.361 31.823 -0.213 0.000 0.985 135 V HN 0.612 nan 8.190 nan 0.000 0.438 136 I N 4.008 124.495 120.570 -0.139 0.000 2.447 136 I HA 0.667 4.837 4.170 -0.001 0.000 0.287 136 I C 0.129 176.206 176.117 -0.065 0.000 1.023 136 I CA -0.616 60.633 61.300 -0.086 0.000 1.083 136 I CB 1.950 39.905 38.000 -0.074 0.000 1.245 136 I HN 0.648 nan 8.210 nan 0.000 0.434 137 A N 4.151 126.958 122.820 -0.021 0.000 2.276 137 A HA 0.760 5.080 4.320 -0.001 0.000 0.316 137 A C -0.242 177.389 177.584 0.079 0.000 1.229 137 A CA -0.375 51.679 52.037 0.029 0.000 0.851 137 A CB 1.097 20.138 19.000 0.070 0.000 1.165 137 A HN 0.627 nan 8.150 nan 0.000 0.513 138 T N 1.930 116.538 114.554 0.090 0.000 3.032 138 T HA 0.588 4.938 4.350 -0.001 0.000 0.312 138 T C -1.821 172.969 174.700 0.150 0.000 1.078 138 T CA -0.498 61.673 62.100 0.120 0.000 1.028 138 T CB 0.940 69.864 68.868 0.094 0.000 1.091 138 T HN 0.709 nan 8.240 nan 0.000 0.457 139 D N 1.540 122.042 120.400 0.170 0.000 2.653 139 D HA 0.423 5.062 4.640 -0.001 0.000 0.258 139 D C -1.061 175.321 176.300 0.137 0.000 1.252 139 D CA -0.267 53.859 54.000 0.211 0.000 0.777 139 D CB 2.349 43.352 40.800 0.338 0.000 1.339 139 D HN 0.652 nan 8.370 nan 0.000 0.422 140 T N -1.634 113.002 114.554 0.136 0.000 2.963 140 T HA 0.686 5.035 4.350 -0.001 0.000 0.328 140 T C -0.322 174.345 174.700 -0.055 0.000 1.048 140 T CA -0.822 61.280 62.100 0.003 0.000 1.033 140 T CB 1.133 69.992 68.868 -0.015 0.000 1.010 140 T HN 0.403 nan 8.240 nan 0.000 0.469 141 A N 4.461 127.083 122.820 -0.331 0.000 2.437 141 A HA 0.604 4.923 4.320 -0.001 0.000 0.303 141 A C 0.357 177.921 177.584 -0.034 0.000 1.324 141 A CA -0.695 51.013 52.037 -0.548 0.000 0.983 141 A CB -0.097 18.388 19.000 -0.857 0.000 1.142 141 A HN 0.831 nan 8.150 nan 0.000 0.541 142 R N 2.098 122.660 120.500 0.102 0.000 2.409 142 R HA 0.435 4.774 4.340 -0.001 0.000 0.313 142 R C -0.973 175.493 176.300 0.276 0.000 0.953 142 R CA -0.363 55.919 56.100 0.302 0.000 0.849 142 R CB 1.129 31.591 30.300 0.271 0.000 1.171 142 R HN 0.753 nan 8.270 nan 0.000 0.458 143 Y N 0.892 121.337 120.300 0.241 0.000 2.498 143 Y HA 0.319 4.869 4.550 -0.001 0.000 0.259 143 Y C 1.164 176.841 175.900 -0.372 0.000 1.086 143 Y CA 0.525 58.673 58.100 0.079 0.000 1.287 143 Y CB 1.320 39.819 38.460 0.066 0.000 1.146 143 Y HN 0.879 nan 8.280 nan 0.000 0.523 144 G N 0.644 109.214 108.800 -0.383 0.000 2.770 144 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.686 144 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.686 144 G C -0.892 173.690 174.900 -0.530 0.000 1.180 144 G CA -1.061 43.554 45.100 -0.808 0.000 0.767 144 G HN 0.112 nan 8.290 nan 0.000 0.646 145 L N 2.322 123.179 121.223 -0.611 0.000 2.559 145 L HA 0.066 4.406 4.340 -0.001 0.000 0.282 145 L C 1.298 178.045 176.870 -0.205 0.000 1.232 145 L CA 0.405 55.002 54.840 -0.404 0.000 0.885 145 L CB 0.144 41.994 42.059 -0.348 0.000 1.131 145 L HN 0.836 nan 8.230 nan 0.000 0.498 146 N N -0.207 118.414 118.700 -0.132 0.000 2.741 146 N HA -0.174 4.565 4.740 -0.001 0.000 0.251 146 N C 0.084 175.555 175.510 -0.064 0.000 1.112 146 N CA 1.123 54.131 53.050 -0.070 0.000 0.750 146 N CB -1.279 37.177 38.487 -0.051 0.000 1.119 146 N HN 0.800 nan 8.380 nan 0.000 0.561 147 S N -1.585 114.062 115.700 -0.089 0.000 2.652 147 S HA 0.634 5.103 4.470 -0.001 0.000 0.270 147 S C 1.688 176.253 174.600 -0.060 0.000 1.243 147 S CA -0.119 58.048 58.200 -0.054 0.000 0.999 147 S CB 1.826 65.004 63.200 -0.037 0.000 0.973 147 S HN 0.197 nan 8.310 nan 0.000 0.544 148 G N 0.311 109.087 108.800 -0.040 0.000 2.422 148 G HA2 0.054 4.014 3.960 -0.001 0.000 0.218 148 G HA3 0.054 4.014 3.960 -0.001 0.000 0.218 148 G C 1.158 175.948 174.900 -0.184 0.000 1.146 148 G CA 0.484 45.542 45.100 -0.070 0.000 0.769 148 G HN 0.998 nan 8.290 nan 0.000 0.547 149 G N -0.147 108.478 108.800 -0.292 0.000 2.880 149 G HA2 0.067 4.027 3.960 -0.001 0.000 0.209 149 G HA3 0.067 4.027 3.960 -0.001 0.000 0.209 149 G C 1.255 175.762 174.900 -0.656 0.000 1.157 149 G CA 0.759 45.388 45.100 -0.785 0.000 0.779 149 G HN 0.523 nan 8.290 nan 0.000 0.539 150 E N 1.159 121.191 120.200 -0.280 0.000 2.136 150 E HA -0.186 4.163 4.350 -0.001 0.000 0.202 150 E C -0.288 176.153 176.600 -0.266 0.000 1.019 150 E CA 1.420 57.719 56.400 -0.169 0.000 0.819 150 E CB -0.354 29.258 29.700 -0.146 0.000 0.739 150 E HN 0.335 nan 8.360 nan 0.000 0.458 151 P HA -0.117 nan 4.420 nan 0.000 0.221 151 P C 0.990 178.003 177.300 -0.478 0.000 1.145 151 P CA 1.938 64.641 63.100 -0.662 0.000 0.795 151 P CB -0.111 30.990 31.700 -0.998 0.000 0.775 152 T N -5.383 108.960 114.554 -0.353 0.000 3.144 152 T HA 0.131 4.480 4.350 -0.001 0.000 0.249 152 T C 0.712 175.393 174.700 -0.031 0.000 1.089 152 T CA -0.236 61.754 62.100 -0.183 0.000 0.989 152 T CB -0.609 68.182 68.868 -0.129 0.000 0.992 152 T HN 0.104 nan 8.240 nan 0.000 0.540 153 Q N 0.576 120.365 119.800 -0.017 0.000 2.432 153 Q HA 0.545 4.884 4.340 -0.001 0.000 0.264 153 Q C 0.377 176.371 176.000 -0.010 0.000 1.035 153 Q CA 0.280 56.132 55.803 0.082 0.000 0.908 153 Q CB 0.773 29.599 28.738 0.147 0.000 1.280 153 Q HN 0.651 nan 8.270 nan 0.000 0.455 154 G N -0.807 107.977 108.800 -0.028 0.000 2.430 154 G HA2 0.652 4.612 3.960 -0.001 0.000 0.300 154 G HA3 0.652 4.612 3.960 -0.001 0.000 0.300 154 G C -2.073 172.781 174.900 -0.076 0.000 1.330 154 G CA -0.120 44.948 45.100 -0.053 0.000 0.813 154 G HN 0.728 nan 8.290 nan 0.000 0.487 155 A N -1.580 121.212 122.820 -0.047 0.000 2.594 155 A HA 1.114 5.434 4.320 -0.001 0.000 0.296 155 A C -0.057 177.544 177.584 0.029 0.000 1.056 155 A CA 0.483 52.507 52.037 -0.020 0.000 0.693 155 A CB 1.333 20.316 19.000 -0.029 0.000 1.278 155 A HN 2.699 nan 8.150 nan 0.000 0.408 156 G N -0.920 107.930 108.800 0.083 0.000 2.333 156 G HA2 0.826 4.786 3.960 -0.001 0.000 0.288 156 G HA3 0.826 4.786 3.960 -0.001 0.000 0.288 156 G C -0.867 174.145 174.900 0.186 0.000 1.286 156 G CA 0.420 45.606 45.100 0.143 0.000 0.865 156 G HN 2.510 nan 8.290 nan 0.000 0.506 157 A N -1.429 121.536 122.820 0.241 0.000 2.589 157 A HA 0.824 5.144 4.320 -0.001 0.000 0.296 157 A C -1.368 176.362 177.584 0.243 0.000 1.062 157 A CA -0.364 51.801 52.037 0.213 0.000 0.686 157 A CB 1.800 20.918 19.000 0.196 0.000 1.282 157 A HN 1.777 nan 8.150 nan 0.000 0.404 158 V N 0.740 120.765 119.914 0.184 0.000 2.604 158 V HA 0.809 4.929 4.120 -0.001 0.000 0.305 158 V C 0.322 176.478 176.094 0.105 0.000 1.043 158 V CA -0.120 62.294 62.300 0.191 0.000 0.888 158 V CB 1.644 33.583 31.823 0.194 0.000 0.995 158 V HN 1.572 nan 8.190 nan 0.000 0.429 159 A N 5.929 128.811 122.820 0.104 0.000 2.331 159 A HA 0.962 5.282 4.320 -0.001 0.000 0.320 159 A C -0.726 176.877 177.584 0.031 0.000 1.138 159 A CA -0.582 51.479 52.037 0.039 0.000 0.790 159 A CB 1.286 20.312 19.000 0.043 0.000 1.206 159 A HN 0.810 nan 8.150 nan 0.000 0.470 160 M N 2.240 121.823 119.600 -0.028 0.000 2.393 160 M HA 0.405 4.884 4.480 -0.001 0.000 0.299 160 M C -1.278 174.999 176.300 -0.039 0.000 1.103 160 M CA -0.669 54.613 55.300 -0.031 0.000 0.910 160 M CB 2.447 34.987 32.600 -0.100 0.000 1.659 160 M HN 0.329 nan 8.290 nan 0.000 0.445 161 V N 4.860 124.767 119.914 -0.011 0.000 2.328 161 V HA 0.395 4.515 4.120 -0.001 0.000 0.278 161 V C -0.183 175.900 176.094 -0.018 0.000 1.021 161 V CA -0.699 61.594 62.300 -0.011 0.000 0.838 161 V CB 1.080 32.909 31.823 0.009 0.000 0.999 161 V HN 0.598 nan 8.190 nan 0.000 0.447 162 I N 4.418 124.968 120.570 -0.032 0.000 2.365 162 I HA 0.818 4.988 4.170 -0.001 0.000 0.291 162 I C 0.466 176.561 176.117 -0.037 0.000 1.004 162 I CA 0.155 61.430 61.300 -0.043 0.000 1.311 162 I CB 0.986 38.953 38.000 -0.056 0.000 1.401 162 I HN 0.751 nan 8.210 nan 0.000 0.491 163 A N 5.960 128.742 122.820 -0.063 0.000 2.536 163 A HA 0.540 4.860 4.320 -0.001 0.000 0.293 163 A C -0.802 176.699 177.584 -0.138 0.000 1.119 163 A CA -0.669 51.327 52.037 -0.068 0.000 0.654 163 A CB 1.172 20.177 19.000 0.010 0.000 1.291 163 A HN 0.686 nan 8.150 nan 0.000 0.439 164 H N 0.775 119.847 119.070 0.003 0.000 2.547 164 H HA 0.225 4.780 4.556 -0.001 0.000 0.362 164 H C 0.465 175.791 175.328 -0.002 0.000 1.181 164 H CA 1.282 57.330 56.048 -0.000 0.000 1.376 164 H CB 0.796 30.555 29.762 -0.004 0.000 1.488 164 H HN 0.904 nan 8.280 nan 0.000 0.583 165 N N 1.254 120.025 118.700 0.119 0.000 2.686 165 N HA -0.128 4.611 4.740 -0.001 0.000 0.261 165 N C -2.581 172.942 175.510 0.021 0.000 1.001 165 N CA -0.153 52.934 53.050 0.062 0.000 0.764 165 N CB -0.792 37.730 38.487 0.058 0.000 0.898 165 N HN 0.367 nan 8.380 nan 0.000 0.544 166 P HA 0.077 nan 4.420 nan 0.000 0.271 166 P C 0.208 177.485 177.300 -0.039 0.000 1.216 166 P CA -0.168 62.921 63.100 -0.018 0.000 0.771 166 P CB 1.130 32.824 31.700 -0.010 0.000 0.864 167 S N 2.044 117.679 115.700 -0.109 0.000 2.436 167 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 167 S C 1.714 176.303 174.600 -0.018 0.000 1.014 167 S CA 0.703 58.774 58.200 -0.216 0.000 0.950 167 S CB -0.353 62.418 63.200 -0.716 0.000 0.784 167 S HN 0.474 nan 8.310 nan 0.000 0.504 168 I N -0.426 120.167 120.570 0.037 0.000 3.196 168 I HA 0.263 4.432 4.170 -0.001 0.000 0.248 168 I C -0.189 175.944 176.117 0.026 0.000 1.105 168 I CA 0.577 61.945 61.300 0.112 0.000 1.482 168 I CB 0.293 38.371 38.000 0.129 0.000 1.400 168 I HN 0.034 nan 8.210 nan 0.000 0.464 169 L N 0.600 121.834 121.223 0.019 0.000 2.431 169 L HA 0.627 4.967 4.340 -0.001 0.000 0.266 169 L C -0.772 176.115 176.870 0.028 0.000 0.978 169 L CA -0.666 54.179 54.840 0.008 0.000 0.822 169 L CB 2.198 44.267 42.059 0.017 0.000 1.310 169 L HN 0.030 nan 8.230 nan 0.000 0.409 170 A N 3.954 126.796 122.820 0.035 0.000 2.274 170 A HA 0.693 5.013 4.320 -0.001 0.000 0.309 170 A C -0.597 177.027 177.584 0.067 0.000 1.226 170 A CA -0.406 51.656 52.037 0.041 0.000 0.853 170 A CB 0.395 19.421 19.000 0.044 0.000 1.146 170 A HN 0.659 nan 8.150 nan 0.000 0.518 171 L N 3.654 124.911 121.223 0.058 0.000 2.319 171 L HA 0.190 4.530 4.340 -0.001 0.000 0.280 171 L C 0.110 177.035 176.870 0.092 0.000 1.099 171 L CA -0.602 54.290 54.840 0.086 0.000 0.828 171 L CB 0.484 42.556 42.059 0.021 0.000 1.150 171 L HN 0.696 nan 8.230 nan 0.000 0.442 172 N N 2.350 121.140 118.700 0.149 0.000 2.434 172 N HA 0.147 4.886 4.740 -0.001 0.000 0.266 172 N C -0.297 175.299 175.510 0.143 0.000 1.223 172 N CA -0.516 52.622 53.050 0.147 0.000 0.972 172 N CB 0.787 39.388 38.487 0.190 0.000 1.207 172 N HN 0.412 nan 8.380 nan 0.000 0.525 173 E N 1.325 121.599 120.200 0.124 0.000 2.069 173 E HA 0.118 4.467 4.350 -0.001 0.000 0.254 173 E C -0.467 176.219 176.600 0.143 0.000 1.088 173 E CA -0.116 56.349 56.400 0.108 0.000 1.017 173 E CB -0.392 29.350 29.700 0.071 0.000 1.226 173 E HN 0.549 nan 8.360 nan 0.000 0.458 174 D N -0.804 119.729 120.400 0.222 0.000 2.682 174 D HA 0.071 4.710 4.640 -0.001 0.000 0.291 174 D C 0.190 176.753 176.300 0.439 0.000 1.585 174 D CA -0.457 53.719 54.000 0.293 0.000 0.845 174 D CB -0.521 40.505 40.800 0.376 0.000 1.323 174 D HN 0.169 nan 8.370 nan 0.000 0.438 175 A N 0.331 123.352 122.820 0.335 0.000 2.425 175 A HA 0.573 4.893 4.320 -0.001 0.000 0.249 175 A C -0.103 177.668 177.584 0.313 0.000 1.084 175 A CA -0.352 51.898 52.037 0.355 0.000 0.781 175 A CB 0.997 20.112 19.000 0.191 0.000 1.019 175 A HN 0.560 nan 8.150 nan 0.000 0.490 176 V N 2.151 122.287 119.914 0.370 0.000 2.612 176 V HA 0.684 4.803 4.120 -0.001 0.000 0.301 176 V C 0.029 176.306 176.094 0.304 0.000 1.059 176 V CA 0.170 62.646 62.300 0.293 0.000 0.886 176 V CB 1.401 33.391 31.823 0.279 0.000 1.007 176 V HN 1.598 nan 8.190 nan 0.000 0.426 177 A N 5.677 128.639 122.820 0.235 0.000 2.281 177 A HA 0.903 5.222 4.320 -0.001 0.000 0.329 177 A C -1.571 176.146 177.584 0.223 0.000 1.122 177 A CA -0.570 51.594 52.037 0.211 0.000 0.850 177 A CB 1.405 20.485 19.000 0.133 0.000 1.207 177 A HN 1.464 nan 8.150 nan 0.000 0.495 178 Y N 0.347 120.670 120.300 0.039 0.000 2.332 178 Y HA 0.519 5.069 4.550 -0.001 0.000 0.325 178 Y C -0.576 175.304 175.900 -0.034 0.000 1.054 178 Y CA -0.208 57.910 58.100 0.029 0.000 1.119 178 Y CB 1.839 40.350 38.460 0.086 0.000 1.168 178 Y HN 0.604 nan 8.280 nan 0.000 0.439 179 T N 6.234 120.445 114.554 -0.570 0.000 2.797 179 T HA 0.450 4.800 4.350 -0.001 0.000 0.279 179 T C -1.065 173.255 174.700 -0.633 0.000 0.991 179 T CA -0.684 61.119 62.100 -0.495 0.000 0.979 179 T CB 1.154 69.839 68.868 -0.305 0.000 0.943 179 T HN 0.606 nan 8.240 nan 0.000 0.444 180 E N 1.908 121.856 120.200 -0.419 0.000 2.274 180 E HA 0.111 4.461 4.350 -0.001 0.000 0.269 180 E C -1.443 175.053 176.600 -0.174 0.000 0.891 180 E CA -0.668 55.566 56.400 -0.276 0.000 0.784 180 E CB 1.628 31.236 29.700 -0.154 0.000 1.225 180 E HN 0.498 nan 8.360 nan 0.000 0.412 181 D N 3.234 123.539 120.400 -0.158 0.000 2.349 181 D HA 0.149 4.789 4.640 -0.001 0.000 0.266 181 D C -1.226 174.976 176.300 -0.164 0.000 1.293 181 D CA 0.426 54.319 54.000 -0.179 0.000 0.926 181 D CB 0.734 41.453 40.800 -0.136 0.000 1.090 181 D HN 0.129 nan 8.370 nan 0.000 0.502 182 V N 5.309 125.076 119.914 -0.244 0.000 3.012 182 V HA 0.324 4.444 4.120 -0.001 0.000 0.307 182 V C -1.575 174.298 176.094 -0.368 0.000 1.166 182 V CA -0.766 61.432 62.300 -0.171 0.000 0.974 182 V CB 2.011 33.831 31.823 -0.004 0.000 1.040 182 V HN 0.382 nan 8.190 nan 0.000 0.428 183 Y N 4.850 125.053 120.300 -0.161 0.000 2.850 183 Y HA 0.325 4.874 4.550 -0.001 0.000 0.360 183 Y C 1.292 177.183 175.900 -0.016 0.000 1.174 183 Y CA -0.495 57.385 58.100 -0.365 0.000 1.373 183 Y CB 0.492 38.429 38.460 -0.873 0.000 1.487 183 Y HN 0.834 nan 8.280 nan 0.000 0.553 184 D N 0.184 120.755 120.400 0.285 0.000 2.240 184 D HA -0.046 4.594 4.640 -0.001 0.000 0.206 184 D C 0.131 176.841 176.300 0.683 0.000 0.963 184 D CA 0.611 54.874 54.000 0.438 0.000 0.863 184 D CB 0.441 41.472 40.800 0.386 0.000 0.973 184 D HN 0.235 nan 8.370 nan 0.000 0.501 185 F N 0.164 120.450 119.950 0.560 0.000 2.654 185 F HA 0.461 4.988 4.527 -0.001 0.000 0.314 185 F C -2.172 174.036 175.800 0.680 0.000 1.116 185 F CA -1.139 57.216 58.000 0.591 0.000 1.017 185 F CB 0.990 40.225 39.000 0.391 0.000 1.285 185 F HN 0.060 nan 8.300 nan 0.000 0.448 186 W N 4.808 125.926 121.300 -0.303 0.000 3.064 186 W HA 0.671 5.330 4.660 -0.001 0.000 0.328 186 W C -2.122 174.178 176.519 -0.364 0.000 1.210 186 W CA -1.209 56.033 57.345 -0.171 0.000 1.178 186 W CB 1.149 30.676 29.460 0.113 0.000 1.416 186 W HN 0.817 nan 8.180 nan 0.000 0.568 187 R N 2.549 122.942 120.500 -0.178 0.000 2.721 187 R HA 0.404 4.743 4.340 -0.001 0.000 0.272 187 R C -2.704 173.509 176.300 -0.147 0.000 1.721 187 R CA -1.305 54.606 56.100 -0.316 0.000 1.325 187 R CB 0.970 31.137 30.300 -0.221 0.000 1.271 187 R HN 0.235 nan 8.270 nan 0.000 0.556 188 P HA -0.003 nan 4.420 nan 0.000 0.267 188 P C -0.515 176.815 177.300 0.050 0.000 1.201 188 P CA 0.162 63.231 63.100 -0.051 0.000 0.775 188 P CB 0.639 32.246 31.700 -0.154 0.000 0.854 189 T N 1.789 116.397 114.554 0.090 0.000 2.933 189 T HA 0.281 4.631 4.350 -0.001 0.000 0.306 189 T C 1.427 176.202 174.700 0.126 0.000 1.045 189 T CA 1.389 63.541 62.100 0.087 0.000 1.143 189 T CB -0.091 68.818 68.868 0.067 0.000 1.003 189 T HN 0.823 nan 8.240 nan 0.000 0.540 190 G N 2.162 111.006 108.800 0.072 0.000 2.399 190 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 190 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 190 G C 0.103 174.989 174.900 -0.022 0.000 1.096 190 G CA -0.315 44.798 45.100 0.022 0.000 0.650 190 G HN 0.850 nan 8.290 nan 0.000 0.512 191 H N 2.137 121.154 119.070 -0.089 0.000 2.929 191 H HA 0.423 4.979 4.556 -0.001 0.000 0.317 191 H C 1.738 176.949 175.328 -0.195 0.000 1.031 191 H CA 0.887 56.856 56.048 -0.133 0.000 1.466 191 H CB 1.275 30.952 29.762 -0.142 0.000 1.482 191 H HN 0.646 nan 8.280 nan 0.000 0.561 192 K N 4.313 124.563 120.400 -0.251 0.000 2.155 192 K HA -0.042 4.278 4.320 -0.001 0.000 0.203 192 K C 0.097 176.363 176.600 -0.556 0.000 1.052 192 K CA 1.146 57.135 56.287 -0.497 0.000 0.948 192 K CB 0.016 32.008 32.500 -0.848 0.000 0.728 192 K HN 0.459 nan 8.250 nan 0.000 0.448 193 Y N -0.623 119.707 120.300 0.050 0.000 2.549 193 Y HA 0.485 5.035 4.550 -0.001 0.000 0.339 193 Y C -2.490 173.340 175.900 -0.116 0.000 1.053 193 Y CA -3.656 54.446 58.100 0.002 0.000 1.105 193 Y CB 1.410 39.911 38.460 0.068 0.000 1.258 193 Y HN -0.143 nan 8.280 nan 0.000 0.478 194 P HA 0.219 nan 4.420 nan 0.000 0.272 194 P C -0.955 176.096 177.300 -0.415 0.000 1.230 194 P CA -0.260 62.557 63.100 -0.471 0.000 0.788 194 P CB 0.679 31.884 31.700 -0.826 0.000 0.949 195 L N 1.517 122.286 121.223 -0.756 0.000 2.295 195 L HA 0.537 4.877 4.340 -0.001 0.000 0.285 195 L C -0.422 176.141 176.870 -0.511 0.000 1.035 195 L CA -0.688 53.701 54.840 -0.752 0.000 0.806 195 L CB 1.355 42.510 42.059 -1.508 0.000 1.214 195 L HN 0.078 nan 8.230 nan 0.000 0.426 196 V N 1.300 121.162 119.914 -0.088 0.000 2.925 196 V HA 0.343 4.462 4.120 -0.001 0.000 0.311 196 V C -0.896 175.353 176.094 0.259 0.000 1.104 196 V CA -0.700 61.735 62.300 0.225 0.000 0.954 196 V CB 2.514 34.568 31.823 0.385 0.000 1.022 196 V HN 0.656 nan 8.190 nan 0.000 0.427 197 D N 2.108 122.719 120.400 0.351 0.000 2.458 197 D HA 0.310 4.950 4.640 -0.001 0.000 0.258 197 D C 1.250 177.697 176.300 0.246 0.000 1.134 197 D CA 0.363 54.530 54.000 0.279 0.000 0.915 197 D CB 1.480 42.466 40.800 0.310 0.000 1.028 197 D HN 0.655 nan 8.370 nan 0.000 0.508 198 G N 2.977 111.891 108.800 0.190 0.000 2.732 198 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.222 198 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.222 198 G C 1.412 176.403 174.900 0.151 0.000 1.203 198 G CA 1.693 46.885 45.100 0.153 0.000 0.780 198 G HN 0.581 nan 8.290 nan 0.000 0.621 199 A N 0.180 123.074 122.820 0.123 0.000 1.865 199 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 199 A C 2.457 180.123 177.584 0.135 0.000 1.191 199 A CA 2.072 54.175 52.037 0.110 0.000 0.623 199 A CB -0.636 18.416 19.000 0.087 0.000 0.826 199 A HN 0.746 nan 8.150 nan 0.000 0.444 200 L N 1.043 122.361 121.223 0.158 0.000 2.127 200 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 200 L C 2.645 179.642 176.870 0.213 0.000 1.089 200 L CA 2.842 57.788 54.840 0.176 0.000 0.757 200 L CB -0.644 41.532 42.059 0.194 0.000 0.899 200 L HN 0.528 nan 8.230 nan 0.000 0.434 201 S N -1.632 114.219 115.700 0.252 0.000 2.423 201 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 201 S C 1.965 176.700 174.600 0.226 0.000 1.014 201 S CA 0.920 59.299 58.200 0.299 0.000 0.965 201 S CB -0.488 62.932 63.200 0.367 0.000 0.785 201 S HN 0.564 nan 8.310 nan 0.000 0.495 202 K N 0.998 121.498 120.400 0.167 0.000 2.103 202 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 202 K C 1.616 178.273 176.600 0.096 0.000 1.052 202 K CA 1.326 57.668 56.287 0.091 0.000 0.945 202 K CB -0.177 32.371 32.500 0.079 0.000 0.722 202 K HN 0.420 nan 8.250 nan 0.000 0.443 203 D N 0.913 121.384 120.400 0.117 0.000 2.123 203 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 203 D C 1.897 178.283 176.300 0.143 0.000 0.976 203 D CA 1.057 55.125 54.000 0.113 0.000 0.831 203 D CB -0.049 40.813 40.800 0.105 0.000 0.974 203 D HN 0.138 nan 8.370 nan 0.000 0.469 204 A N 0.577 123.505 122.820 0.179 0.000 1.902 204 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 204 A C 2.168 179.856 177.584 0.173 0.000 1.181 204 A CA 1.234 53.407 52.037 0.225 0.000 0.623 204 A CB -0.998 18.183 19.000 0.301 0.000 0.818 204 A HN 0.299 nan 8.150 nan 0.000 0.443 205 Y N 0.535 120.737 120.300 -0.163 0.000 2.114 205 Y HA -0.186 4.364 4.550 -0.001 0.000 0.284 205 Y C 2.009 177.816 175.900 -0.154 0.000 1.143 205 Y CA 1.852 59.608 58.100 -0.574 0.000 1.135 205 Y CB -0.336 37.830 38.460 -0.491 0.000 0.980 205 Y HN 0.263 nan 8.280 nan 0.000 0.499 206 I N 0.025 120.766 120.570 0.284 0.000 2.286 206 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 206 I C 2.714 178.918 176.117 0.145 0.000 1.115 206 I CA 1.549 62.992 61.300 0.238 0.000 1.392 206 I CB -0.453 37.634 38.000 0.145 0.000 1.065 206 I HN 0.180 nan 8.210 nan 0.000 0.418 207 R N 0.555 121.128 120.500 0.123 0.000 2.066 207 R HA -0.184 4.155 4.340 -0.001 0.000 0.232 207 R C 2.518 178.861 176.300 0.073 0.000 1.131 207 R CA 1.868 58.019 56.100 0.086 0.000 0.955 207 R CB -0.286 30.089 30.300 0.125 0.000 0.851 207 R HN 0.191 nan 8.270 nan 0.000 0.432 208 S N -0.137 115.694 115.700 0.219 0.000 2.370 208 S HA -0.199 4.270 4.470 -0.001 0.000 0.226 208 S C 1.698 176.413 174.600 0.192 0.000 1.033 208 S CA 1.415 59.844 58.200 0.382 0.000 1.011 208 S CB -0.483 63.139 63.200 0.704 0.000 0.852 208 S HN 0.481 nan 8.310 nan 0.000 0.457 209 F N 2.223 122.003 119.950 -0.283 0.000 2.102 209 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 209 F C 2.378 177.918 175.800 -0.432 0.000 1.105 209 F CA 2.039 59.432 58.000 -1.011 0.000 1.239 209 F CB -0.966 37.405 39.000 -1.049 0.000 0.991 209 F HN 0.316 nan 8.300 nan 0.000 0.474 210 Q N -0.355 119.198 119.800 -0.411 0.000 2.050 210 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 210 Q C 2.175 177.969 176.000 -0.342 0.000 0.980 210 Q CA 1.650 57.218 55.803 -0.392 0.000 0.840 210 Q CB -0.424 28.209 28.738 -0.176 0.000 0.898 210 Q HN 0.477 nan 8.270 nan 0.000 0.424 211 Q N 0.251 119.829 119.800 -0.369 0.000 2.084 211 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 211 Q C 2.227 178.003 176.000 -0.374 0.000 0.978 211 Q CA 1.364 56.857 55.803 -0.518 0.000 0.844 211 Q CB -0.231 27.788 28.738 -1.197 0.000 0.898 211 Q HN 0.280 nan 8.270 nan 0.000 0.426 212 S N 0.641 116.210 115.700 -0.220 0.000 2.355 212 S HA -0.118 4.351 4.470 -0.001 0.000 0.222 212 S C 1.368 175.932 174.600 -0.060 0.000 1.031 212 S CA 0.900 59.117 58.200 0.029 0.000 0.993 212 S CB -0.468 62.936 63.200 0.341 0.000 0.859 212 S HN 0.586 nan 8.310 nan 0.000 0.453 213 W N 3.135 124.140 121.300 -0.492 0.000 2.355 213 W HA -0.158 4.502 4.660 -0.001 0.000 0.309 213 W C 1.456 177.750 176.519 -0.376 0.000 1.206 213 W CA 1.271 58.201 57.345 -0.692 0.000 1.284 213 W CB -0.570 28.251 29.460 -1.064 0.000 1.145 213 W HN 0.264 nan 8.180 nan 0.000 0.502 214 N N 1.128 119.520 118.700 -0.514 0.000 2.043 214 N HA -0.248 4.491 4.740 -0.001 0.000 0.193 214 N C 1.515 176.769 175.510 -0.427 0.000 1.037 214 N CA 2.275 55.028 53.050 -0.495 0.000 0.851 214 N CB -0.956 37.369 38.487 -0.270 0.000 1.027 214 N HN 0.225 nan 8.380 nan 0.000 0.422 215 E N 0.236 120.268 120.200 -0.279 0.000 2.110 215 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 215 E C 1.939 178.421 176.600 -0.196 0.000 0.988 215 E CA 0.846 57.138 56.400 -0.180 0.000 0.804 215 E CB -0.457 29.201 29.700 -0.071 0.000 0.745 215 E HN 0.471 nan 8.360 nan 0.000 0.458 216 Y N 0.440 120.537 120.300 -0.339 0.000 2.070 216 Y HA -0.231 4.318 4.550 -0.001 0.000 0.280 216 Y C 2.170 177.798 175.900 -0.453 0.000 1.148 216 Y CA 2.415 60.332 58.100 -0.306 0.000 1.125 216 Y CB -0.885 37.378 38.460 -0.328 0.000 0.975 216 Y HN 0.098 nan 8.280 nan 0.000 0.492 217 A N 0.411 122.759 122.820 -0.787 0.000 1.940 217 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 217 A C 2.310 179.598 177.584 -0.493 0.000 1.176 217 A CA 2.122 53.678 52.037 -0.801 0.000 0.631 217 A CB -0.884 17.455 19.000 -1.101 0.000 0.814 217 A HN 0.600 nan 8.150 nan 0.000 0.446 218 K N -0.447 119.706 120.400 -0.412 0.000 1.985 218 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 218 K C 2.301 178.759 176.600 -0.236 0.000 1.047 218 K CA 1.516 57.643 56.287 -0.266 0.000 0.932 218 K CB -0.228 32.145 32.500 -0.211 0.000 0.716 218 K HN 0.447 nan 8.250 nan 0.000 0.439 219 R N -0.159 120.192 120.500 -0.249 0.000 2.096 219 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 219 R C 2.291 178.447 176.300 -0.240 0.000 1.127 219 R CA 1.280 57.258 56.100 -0.203 0.000 0.968 219 R CB -0.077 30.125 30.300 -0.163 0.000 0.861 219 R HN 0.330 nan 8.270 nan 0.000 0.440 220 Q N -0.809 118.760 119.800 -0.384 0.000 2.402 220 Q HA 0.103 4.442 4.340 -0.001 0.000 0.206 220 Q C 0.953 176.808 176.000 -0.243 0.000 0.919 220 Q CA 0.801 56.393 55.803 -0.351 0.000 0.923 220 Q CB 0.769 29.151 28.738 -0.594 0.000 1.048 220 Q HN 0.530 nan 8.270 nan 0.000 0.515 221 G N 1.855 110.509 108.800 -0.243 0.000 2.272 221 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.280 221 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.280 221 G C -0.067 174.759 174.900 -0.124 0.000 1.067 221 G CA 0.609 45.613 45.100 -0.160 0.000 0.902 221 G HN 0.206 nan 8.290 nan 0.000 0.500 222 K N -0.678 119.633 120.400 -0.148 0.000 2.316 222 K HA 0.831 5.151 4.320 -0.001 0.000 0.234 222 K C 0.310 176.965 176.600 0.091 0.000 1.054 222 K CA -0.105 56.177 56.287 -0.008 0.000 0.879 222 K CB 1.771 34.325 32.500 0.089 0.000 1.252 222 K HN 0.596 nan 8.250 nan 0.000 0.471 223 S N -0.887 114.993 115.700 0.299 0.000 2.638 223 S HA 0.292 4.762 4.470 -0.001 0.000 0.274 223 S C 0.794 175.776 174.600 0.638 0.000 1.157 223 S CA -0.867 57.621 58.200 0.480 0.000 0.826 223 S CB 0.523 63.871 63.200 0.247 0.000 1.139 223 S HN 0.546 nan 8.310 nan 0.000 0.474 224 L N 0.802 122.330 121.223 0.510 0.000 2.189 224 L HA -0.091 4.248 4.340 -0.001 0.000 0.214 224 L C 2.884 179.929 176.870 0.292 0.000 1.097 224 L CA 1.660 56.669 54.840 0.282 0.000 0.764 224 L CB -0.895 41.167 42.059 0.006 0.000 0.900 224 L HN 0.934 nan 8.230 nan 0.000 0.436 225 A N -0.590 122.356 122.820 0.210 0.000 2.067 225 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 225 A C 1.706 179.346 177.584 0.093 0.000 1.158 225 A CA 1.464 53.578 52.037 0.130 0.000 0.661 225 A CB -0.315 18.738 19.000 0.090 0.000 0.801 225 A HN 0.356 nan 8.150 nan 0.000 0.452 226 D N -1.305 119.134 120.400 0.065 0.000 2.349 226 D HA 0.118 4.757 4.640 -0.001 0.000 0.224 226 D C -0.607 175.476 176.300 -0.362 0.000 1.029 226 D CA 0.472 54.375 54.000 -0.162 0.000 0.879 226 D CB -0.025 40.615 40.800 -0.268 0.000 0.906 226 D HN 0.408 nan 8.370 nan 0.000 0.528 227 F N -0.330 119.695 119.950 0.125 0.000 2.495 227 F HA 0.439 4.966 4.527 -0.001 0.000 0.327 227 F C 1.204 177.043 175.800 0.065 0.000 1.103 227 F CA -0.997 57.066 58.000 0.104 0.000 0.949 227 F CB 1.832 40.900 39.000 0.114 0.000 1.142 227 F HN -0.247 nan 8.300 nan 0.000 0.457 228 A N 1.643 124.597 122.820 0.223 0.000 1.970 228 A HA 0.227 4.547 4.320 -0.001 0.000 0.216 228 A C 0.756 178.424 177.584 0.139 0.000 1.170 228 A CA 1.206 53.327 52.037 0.139 0.000 0.645 228 A CB -0.075 18.984 19.000 0.099 0.000 0.816 228 A HN 0.567 nan 8.150 nan 0.000 0.447 229 S N -2.018 113.783 115.700 0.168 0.000 2.565 229 S HA 0.564 5.033 4.470 -0.001 0.000 0.274 229 S C -1.597 173.037 174.600 0.057 0.000 1.144 229 S CA -0.711 57.554 58.200 0.108 0.000 0.849 229 S CB 0.517 63.756 63.200 0.064 0.000 1.103 229 S HN 0.256 nan 8.310 nan 0.000 0.455 230 L N 2.077 123.321 121.223 0.036 0.000 2.330 230 L HA 0.712 5.051 4.340 -0.001 0.000 0.271 230 L C -0.479 176.386 176.870 -0.008 0.000 1.013 230 L CA -0.853 53.929 54.840 -0.097 0.000 0.816 230 L CB 1.790 43.802 42.059 -0.077 0.000 1.287 230 L HN 0.775 nan 8.230 nan 0.000 0.435 231 C N 2.159 121.325 119.300 -0.223 0.000 2.482 231 C HA 0.723 5.183 4.460 -0.001 0.000 0.317 231 C C -0.538 174.328 174.990 -0.206 0.000 1.197 231 C CA -0.514 58.441 59.018 -0.104 0.000 1.432 231 C CB 0.584 28.198 27.740 -0.210 0.000 2.062 231 C HN 0.557 nan 8.230 nan 0.000 0.471 232 F N 2.479 122.383 119.950 -0.077 0.000 2.598 232 F HA 0.442 4.969 4.527 -0.001 0.000 0.327 232 F C 0.360 176.148 175.800 -0.020 0.000 1.057 232 F CA -0.660 57.339 58.000 -0.002 0.000 0.957 232 F CB 0.589 39.640 39.000 0.085 0.000 1.278 232 F HN 0.702 nan 8.300 nan 0.000 0.484 233 H N 0.414 119.600 119.070 0.194 0.000 2.848 233 H HA 0.506 5.062 4.556 -0.001 0.000 0.341 233 H C -1.299 174.140 175.328 0.185 0.000 1.060 233 H CA -0.269 55.845 56.048 0.110 0.000 1.444 233 H CB 0.673 30.514 29.762 0.132 0.000 1.446 233 H HN 0.276 nan 8.280 nan 0.000 0.583 234 V N 9.194 128.742 119.914 -0.610 0.000 2.305 234 V HA 0.189 4.308 4.120 -0.001 0.000 0.275 234 V C -1.674 174.085 176.094 -0.558 0.000 1.020 234 V CA -1.087 60.898 62.300 -0.524 0.000 0.811 234 V CB 1.428 33.083 31.823 -0.281 0.000 1.031 234 V HN 0.873 nan 8.190 nan 0.000 0.439 235 P HA 0.071 nan 4.420 nan 0.000 0.221 235 P C -0.101 177.243 177.300 0.073 0.000 1.155 235 P CA 0.916 63.941 63.100 -0.125 0.000 0.812 235 P CB 0.354 32.053 31.700 -0.003 0.000 0.801 236 F N -3.873 115.968 119.950 -0.182 0.000 2.669 236 F HA 0.357 4.884 4.527 -0.001 0.000 0.315 236 F C 1.098 176.799 175.800 -0.165 0.000 1.109 236 F CA -0.689 57.210 58.000 -0.169 0.000 1.028 236 F CB -0.692 38.215 39.000 -0.155 0.000 1.287 236 F HN -0.332 nan 8.300 nan 0.000 0.452 237 T N -1.835 112.692 114.554 -0.046 0.000 2.760 237 T HA -0.203 4.147 4.350 -0.001 0.000 0.269 237 T C 1.511 176.195 174.700 -0.026 0.000 1.047 237 T CA 1.962 64.020 62.100 -0.069 0.000 1.139 237 T CB -0.516 68.305 68.868 -0.079 0.000 0.855 237 T HN 0.534 nan 8.240 nan 0.000 0.471 238 K N 0.054 120.468 120.400 0.023 0.000 2.288 238 K HA 0.236 4.555 4.320 -0.001 0.000 0.201 238 K C 2.189 178.633 176.600 -0.260 0.000 1.048 238 K CA 1.058 57.332 56.287 -0.020 0.000 0.956 238 K CB -0.711 31.874 32.500 0.142 0.000 0.746 238 K HN 0.587 nan 8.250 nan 0.000 0.461 239 M N 0.724 119.931 119.600 -0.654 0.000 2.086 239 M HA 0.039 4.519 4.480 -0.001 0.000 0.261 239 M C 2.158 177.979 176.300 -0.797 0.000 1.067 239 M CA 2.034 56.759 55.300 -0.957 0.000 1.116 239 M CB -0.903 30.694 32.600 -1.671 0.000 1.348 239 M HN 0.278 nan 8.290 nan 0.000 0.407 240 G N -0.701 107.712 108.800 -0.646 0.000 2.408 240 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 240 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 240 G C 1.565 175.708 174.900 -1.262 0.000 1.150 240 G CA 1.191 45.802 45.100 -0.815 0.000 0.776 240 G HN 0.431 nan 8.290 nan 0.000 0.542 241 K N 0.959 120.735 120.400 -1.040 0.000 2.020 241 K HA -0.115 4.205 4.320 -0.001 0.000 0.212 241 K C 2.724 178.952 176.600 -0.619 0.000 1.050 241 K CA 1.776 57.513 56.287 -0.917 0.000 0.929 241 K CB -0.441 31.794 32.500 -0.442 0.000 0.714 241 K HN 0.165 nan 8.250 nan 0.000 0.443 242 K N -0.291 119.834 120.400 -0.459 0.000 2.032 242 K HA -0.030 4.290 4.320 -0.001 0.000 0.209 242 K C 2.368 178.788 176.600 -0.300 0.000 1.048 242 K CA 1.227 57.327 56.287 -0.311 0.000 0.927 242 K CB -1.126 31.232 32.500 -0.236 0.000 0.712 242 K HN 0.505 nan 8.250 nan 0.000 0.441 243 A N 0.697 123.283 122.820 -0.389 0.000 1.933 243 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 243 A C 2.209 179.649 177.584 -0.241 0.000 1.175 243 A CA 1.659 53.550 52.037 -0.245 0.000 0.628 243 A CB -0.518 18.346 19.000 -0.227 0.000 0.814 243 A HN 0.326 nan 8.150 nan 0.000 0.444 244 L N -0.236 120.645 121.223 -0.570 0.000 2.027 244 L HA -0.107 4.233 4.340 -0.001 0.000 0.206 244 L C 2.118 178.873 176.870 -0.192 0.000 1.074 244 L CA 2.195 56.811 54.840 -0.373 0.000 0.745 244 L CB -0.577 41.076 42.059 -0.678 0.000 0.898 244 L HN 0.317 nan 8.230 nan 0.000 0.433 245 E N -0.092 119.960 120.200 -0.246 0.000 2.153 245 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 245 E C 2.255 178.802 176.600 -0.089 0.000 0.988 245 E CA 1.314 57.620 56.400 -0.156 0.000 0.811 245 E CB -0.447 29.154 29.700 -0.164 0.000 0.746 245 E HN 0.736 nan 8.360 nan 0.000 0.466 246 S N -0.691 114.971 115.700 -0.065 0.000 2.607 246 S HA 0.030 4.499 4.470 -0.001 0.000 0.224 246 S C 1.867 176.463 174.600 -0.007 0.000 0.969 246 S CA 0.844 59.031 58.200 -0.022 0.000 0.927 246 S CB -0.400 62.802 63.200 0.003 0.000 0.772 246 S HN 0.275 nan 8.310 nan 0.000 0.533 247 I N 1.355 121.919 120.570 -0.010 0.000 3.673 247 I HA 0.460 4.629 4.170 -0.001 0.000 0.281 247 I C 2.127 178.200 176.117 -0.074 0.000 1.182 247 I CA 0.231 61.499 61.300 -0.053 0.000 1.391 247 I CB -1.179 36.760 38.000 -0.102 0.000 1.383 247 I HN 0.483 nan 8.210 nan 0.000 0.456 248 I N 1.211 121.737 120.570 -0.074 0.000 2.850 248 I HA -0.200 3.969 4.170 -0.001 0.000 0.266 248 I C 1.983 178.078 176.117 -0.037 0.000 1.257 248 I CA 1.848 63.110 61.300 -0.064 0.000 1.465 248 I CB -1.571 36.391 38.000 -0.063 0.000 1.091 248 I HN 0.490 nan 8.210 nan 0.000 0.467 249 D N 0.692 121.071 120.400 -0.034 0.000 2.182 249 D HA -0.226 4.413 4.640 -0.001 0.000 0.201 249 D C 2.027 178.322 176.300 -0.008 0.000 0.986 249 D CA 1.531 55.518 54.000 -0.022 0.000 0.847 249 D CB -1.665 39.122 40.800 -0.022 0.000 0.942 249 D HN 0.785 nan 8.370 nan 0.000 0.467 250 N N 0.027 118.726 118.700 -0.001 0.000 2.461 250 N HA 0.449 5.189 4.740 -0.001 0.000 0.188 250 N C 0.847 176.371 175.510 0.024 0.000 1.134 250 N CA 0.634 53.693 53.050 0.015 0.000 0.878 250 N CB -0.156 38.349 38.487 0.029 0.000 0.972 250 N HN 0.854 nan 8.380 nan 0.000 0.456 251 A N 0.475 123.305 122.820 0.016 0.000 2.264 251 A HA 0.510 4.830 4.320 -0.001 0.000 0.304 251 A C 0.311 177.908 177.584 0.021 0.000 1.100 251 A CA 0.121 52.174 52.037 0.026 0.000 0.839 251 A CB 0.009 19.021 19.000 0.020 0.000 1.121 251 A HN 0.602 nan 8.150 nan 0.000 0.496 252 D N -0.212 120.205 120.400 0.028 0.000 2.357 252 D HA 0.138 4.778 4.640 -0.001 0.000 0.242 252 D C 0.570 176.880 176.300 0.017 0.000 1.153 252 D CA 0.339 54.352 54.000 0.022 0.000 0.918 252 D CB 0.704 41.520 40.800 0.026 0.000 1.181 252 D HN 0.687 nan 8.370 nan 0.000 0.435 253 E N -0.515 119.692 120.200 0.013 0.000 2.160 253 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 253 E C 2.349 178.957 176.600 0.014 0.000 0.991 253 E CA 1.733 58.139 56.400 0.010 0.000 0.810 253 E CB -0.219 29.485 29.700 0.007 0.000 0.742 253 E HN 0.613 nan 8.360 nan 0.000 0.466 254 T N 0.060 114.625 114.554 0.019 0.000 2.777 254 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 254 T C 1.973 176.691 174.700 0.029 0.000 1.040 254 T CA 1.591 63.704 62.100 0.023 0.000 1.141 254 T CB -0.331 68.552 68.868 0.025 0.000 0.868 254 T HN 0.180 nan 8.240 nan 0.000 0.444 255 T N 2.278 116.852 114.554 0.033 0.000 2.821 255 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 255 T C 2.153 176.872 174.700 0.031 0.000 1.046 255 T CA 0.943 63.069 62.100 0.043 0.000 1.139 255 T CB -0.203 68.696 68.868 0.052 0.000 0.871 255 T HN 0.460 nan 8.240 nan 0.000 0.454 256 Q N 0.588 120.397 119.800 0.016 0.000 2.079 256 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 256 Q C 2.410 178.413 176.000 0.005 0.000 0.974 256 Q CA 1.254 57.058 55.803 0.002 0.000 0.840 256 Q CB -0.145 28.589 28.738 -0.006 0.000 0.898 256 Q HN 0.619 nan 8.270 nan 0.000 0.430 257 E N 1.107 121.314 120.200 0.011 0.000 2.077 257 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 257 E C 2.130 178.743 176.600 0.023 0.000 0.989 257 E CA 0.815 57.223 56.400 0.013 0.000 0.800 257 E CB 0.050 29.758 29.700 0.014 0.000 0.746 257 E HN 0.150 nan 8.360 nan 0.000 0.452 258 R N 0.337 120.856 120.500 0.032 0.000 2.070 258 R HA -0.115 4.225 4.340 -0.001 0.000 0.233 258 R C 2.518 178.850 176.300 0.053 0.000 1.137 258 R CA 1.439 57.565 56.100 0.044 0.000 0.945 258 R CB -0.252 30.080 30.300 0.053 0.000 0.845 258 R HN 0.242 nan 8.270 nan 0.000 0.430 259 L N 0.038 121.293 121.223 0.055 0.000 2.141 259 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 259 L C 2.684 179.595 176.870 0.068 0.000 1.094 259 L CA 1.204 56.085 54.840 0.068 0.000 0.763 259 L CB -0.382 41.708 42.059 0.052 0.000 0.908 259 L HN 0.230 nan 8.230 nan 0.000 0.437 260 R N -0.650 119.870 120.500 0.034 0.000 2.092 260 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 260 R C 2.657 178.995 176.300 0.064 0.000 1.119 260 R CA 1.433 57.549 56.100 0.027 0.000 0.970 260 R CB -0.307 29.988 30.300 -0.008 0.000 0.864 260 R HN 0.199 nan 8.270 nan 0.000 0.440 261 S N -0.125 115.603 115.700 0.047 0.000 2.368 261 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 261 S C 2.069 176.694 174.600 0.041 0.000 1.029 261 S CA 1.391 59.614 58.200 0.038 0.000 0.988 261 S CB -0.364 62.854 63.200 0.030 0.000 0.838 261 S HN 0.506 nan 8.310 nan 0.000 0.462 262 G N -0.337 108.498 108.800 0.057 0.000 2.440 262 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 262 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 262 G C 1.303 176.225 174.900 0.037 0.000 1.154 262 G CA 1.056 46.184 45.100 0.047 0.000 0.767 262 G HN 0.614 nan 8.290 nan 0.000 0.552 263 Y N 1.663 121.943 120.300 -0.033 0.000 2.165 263 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 263 Y C 2.840 178.689 175.900 -0.086 0.000 1.155 263 Y CA 2.040 60.101 58.100 -0.064 0.000 1.164 263 Y CB 0.048 38.440 38.460 -0.115 0.000 0.978 263 Y HN 0.180 nan 8.280 nan 0.000 0.513 264 E N 0.143 120.310 120.200 -0.055 0.000 2.077 264 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 264 E C 1.831 178.330 176.600 -0.170 0.000 0.989 264 E CA 1.470 57.801 56.400 -0.115 0.000 0.800 264 E CB -0.424 29.262 29.700 -0.022 0.000 0.746 264 E HN 0.613 nan 8.360 nan 0.000 0.452 265 D N 0.534 120.854 120.400 -0.133 0.000 2.144 265 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 265 D C 1.833 177.990 176.300 -0.239 0.000 0.978 265 D CA 1.208 55.121 54.000 -0.145 0.000 0.833 265 D CB -0.091 40.656 40.800 -0.090 0.000 0.961 265 D HN 0.132 nan 8.370 nan 0.000 0.470 266 A N 0.843 123.499 122.820 -0.274 0.000 1.933 266 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 266 A C 2.212 179.552 177.584 -0.406 0.000 1.175 266 A CA 1.729 53.568 52.037 -0.329 0.000 0.628 266 A CB -0.413 18.395 19.000 -0.319 0.000 0.814 266 A HN 0.245 nan 8.150 nan 0.000 0.444 267 V N -2.807 116.808 119.914 -0.498 0.000 3.444 267 V HA 0.137 4.257 4.120 -0.001 0.000 0.308 267 V C 1.211 177.153 176.094 -0.253 0.000 1.371 267 V CA 1.053 63.101 62.300 -0.419 0.000 1.141 267 V CB -0.391 31.102 31.823 -0.550 0.000 1.037 267 V HN 0.398 nan 8.190 nan 0.000 0.433 268 D N 0.714 120.989 120.400 -0.209 0.000 2.106 268 D HA -0.239 4.401 4.640 -0.001 0.000 0.191 268 D C 1.845 178.247 176.300 0.170 0.000 0.997 268 D CA 2.218 56.194 54.000 -0.040 0.000 0.834 268 D CB -0.112 40.654 40.800 -0.056 0.000 0.956 268 D HN 0.480 nan 8.370 nan 0.000 0.448 269 Y N 0.543 120.820 120.300 -0.037 0.000 2.242 269 Y HA -0.032 4.518 4.550 -0.001 0.000 0.291 269 Y C 2.183 178.024 175.900 -0.098 0.000 1.137 269 Y CA 0.945 59.027 58.100 -0.029 0.000 1.181 269 Y CB -1.205 37.150 38.460 -0.175 0.000 0.989 269 Y HN 0.067 nan 8.280 nan 0.000 0.527 270 N N 0.229 118.912 118.700 -0.028 0.000 2.205 270 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 270 N C 1.889 177.304 175.510 -0.160 0.000 1.015 270 N CA 1.249 54.225 53.050 -0.123 0.000 0.862 270 N CB -0.408 37.975 38.487 -0.173 0.000 0.986 270 N HN 0.279 nan 8.380 nan 0.000 0.429 271 R N -0.024 120.330 120.500 -0.242 0.000 2.159 271 R HA -0.125 4.215 4.340 -0.001 0.000 0.237 271 R C 0.434 176.399 176.300 -0.559 0.000 1.131 271 R CA 1.235 57.072 56.100 -0.438 0.000 0.982 271 R CB -0.145 29.776 30.300 -0.632 0.000 0.868 271 R HN 0.333 nan 8.270 nan 0.000 0.453 272 Y N -0.998 119.243 120.300 -0.100 0.000 2.571 272 Y HA 0.207 4.756 4.550 -0.001 0.000 0.275 272 Y C 1.050 176.861 175.900 -0.150 0.000 1.179 272 Y CA -0.398 57.613 58.100 -0.148 0.000 1.242 272 Y CB 1.010 39.370 38.460 -0.167 0.000 1.126 272 Y HN -0.121 nan 8.280 nan 0.000 0.524 273 V N -2.248 117.638 119.914 -0.047 0.000 3.177 273 V HA 0.645 4.764 4.120 -0.001 0.000 0.219 273 V C 0.994 177.047 176.094 -0.069 0.000 1.344 273 V CA 0.485 62.754 62.300 -0.051 0.000 1.324 273 V CB 0.429 32.206 31.823 -0.078 0.000 1.165 273 V HN 0.348 nan 8.190 nan 0.000 0.510 274 G N 1.100 109.846 108.800 -0.090 0.000 2.422 274 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.607 274 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.607 274 G C -0.913 173.946 174.900 -0.069 0.000 1.270 274 G CA -0.119 44.932 45.100 -0.081 0.000 0.992 274 G HN 0.393 nan 8.290 nan 0.000 0.499 275 N N 0.567 119.240 118.700 -0.045 0.000 2.452 275 N HA 0.368 5.107 4.740 -0.001 0.000 0.266 275 N C 1.142 176.582 175.510 -0.116 0.000 1.175 275 N CA 0.126 53.156 53.050 -0.035 0.000 0.945 275 N CB 0.308 38.829 38.487 0.057 0.000 1.063 275 N HN 1.068 nan 8.380 nan 0.000 0.472 276 I N 1.580 122.124 120.570 -0.044 0.000 3.654 276 I HA 0.220 4.389 4.170 -0.001 0.000 0.337 276 I C -0.119 176.073 176.117 0.124 0.000 1.568 276 I CA -0.656 60.623 61.300 -0.035 0.000 1.115 276 I CB -0.306 37.703 38.000 0.015 0.000 1.300 276 I HN 0.218 nan 8.210 nan 0.000 0.471 277 Y N 1.429 121.836 120.300 0.177 0.000 2.796 277 Y HA -0.488 4.061 4.550 -0.001 0.000 0.472 277 Y C 2.657 178.659 175.900 0.170 0.000 1.126 277 Y CA 2.339 60.550 58.100 0.183 0.000 2.780 277 Y CB -1.963 36.570 38.460 0.122 0.000 1.152 277 Y HN 0.536 nan 8.280 nan 0.000 0.616 278 T N -1.916 112.826 114.554 0.313 0.000 2.849 278 T HA -0.031 4.319 4.350 -0.001 0.000 0.270 278 T C 1.817 176.670 174.700 0.255 0.000 1.066 278 T CA 1.744 63.963 62.100 0.197 0.000 1.130 278 T CB -1.012 67.929 68.868 0.122 0.000 0.864 278 T HN 0.795 nan 8.240 nan 0.000 0.481 279 G N 0.101 109.047 108.800 0.244 0.000 2.939 279 G HA2 0.151 4.111 3.960 -0.001 0.000 0.210 279 G HA3 0.151 4.111 3.960 -0.001 0.000 0.210 279 G C 1.622 176.633 174.900 0.184 0.000 1.160 279 G CA 0.368 45.616 45.100 0.246 0.000 0.770 279 G HN 0.512 nan 8.290 nan 0.000 0.543 280 S N 0.689 116.495 115.700 0.176 0.000 2.365 280 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 280 S C 2.172 176.756 174.600 -0.026 0.000 1.039 280 S CA 1.393 59.631 58.200 0.065 0.000 1.033 280 S CB -0.285 62.957 63.200 0.071 0.000 0.887 280 S HN 0.331 nan 8.310 nan 0.000 0.447 281 L N 0.613 121.818 121.223 -0.031 0.000 2.046 281 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 281 L C 1.836 178.425 176.870 -0.469 0.000 1.077 281 L CA 1.817 56.477 54.840 -0.300 0.000 0.747 281 L CB -0.807 40.947 42.059 -0.508 0.000 0.896 281 L HN 0.280 nan 8.230 nan 0.000 0.432 282 Y N -1.411 118.900 120.300 0.018 0.000 2.395 282 Y HA -0.059 4.490 4.550 -0.001 0.000 0.293 282 Y C 2.176 178.062 175.900 -0.022 0.000 1.123 282 Y CA 0.989 59.094 58.100 0.009 0.000 1.227 282 Y CB -0.507 37.972 38.460 0.031 0.000 1.012 282 Y HN 0.261 nan 8.280 nan 0.000 0.552 283 L N -0.905 120.322 121.223 0.006 0.000 2.109 283 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 283 L C 2.405 179.183 176.870 -0.153 0.000 1.086 283 L CA 1.873 56.629 54.840 -0.140 0.000 0.760 283 L CB -1.019 40.890 42.059 -0.249 0.000 0.910 283 L HN 0.120 nan 8.230 nan 0.000 0.437 284 S N -1.011 114.594 115.700 -0.158 0.000 2.402 284 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 284 S C 1.981 176.476 174.600 -0.175 0.000 1.021 284 S CA 1.268 59.351 58.200 -0.196 0.000 0.974 284 S CB -0.480 62.600 63.200 -0.201 0.000 0.800 284 S HN 0.465 nan 8.310 nan 0.000 0.484 285 L N 1.618 122.766 121.223 -0.124 0.000 2.056 285 L HA 0.132 4.471 4.340 -0.001 0.000 0.207 285 L C 1.989 178.843 176.870 -0.026 0.000 1.078 285 L CA 1.625 56.421 54.840 -0.073 0.000 0.749 285 L CB -0.618 41.441 42.059 -0.001 0.000 0.901 285 L HN 0.385 nan 8.230 nan 0.000 0.433 286 I N -1.288 119.292 120.570 0.017 0.000 2.179 286 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 286 I C 2.669 178.760 176.117 -0.044 0.000 1.088 286 I CA 1.568 62.924 61.300 0.093 0.000 1.357 286 I CB -0.558 37.549 38.000 0.178 0.000 1.051 286 I HN 0.345 nan 8.210 nan 0.000 0.409 287 S N 0.934 116.457 115.700 -0.295 0.000 2.370 287 S HA -0.213 4.257 4.470 -0.001 0.000 0.226 287 S C 2.000 176.343 174.600 -0.429 0.000 1.033 287 S CA 1.571 59.294 58.200 -0.796 0.000 1.011 287 S CB -0.337 62.416 63.200 -0.746 0.000 0.852 287 S HN 0.342 nan 8.310 nan 0.000 0.457 288 L N 1.443 122.523 121.223 -0.238 0.000 2.027 288 L HA 0.150 4.489 4.340 -0.001 0.000 0.206 288 L C 2.111 178.952 176.870 -0.049 0.000 1.074 288 L CA 1.672 56.428 54.840 -0.139 0.000 0.745 288 L CB -0.697 41.295 42.059 -0.113 0.000 0.898 288 L HN 0.381 nan 8.230 nan 0.000 0.433 289 L N -0.732 120.489 121.223 -0.002 0.000 2.131 289 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 289 L C 2.381 179.369 176.870 0.196 0.000 1.092 289 L CA 1.461 56.369 54.840 0.113 0.000 0.759 289 L CB -0.473 41.672 42.059 0.143 0.000 0.903 289 L HN 0.400 nan 8.230 nan 0.000 0.435 290 E N -0.714 119.553 120.200 0.112 0.000 2.166 290 E HA -0.034 4.316 4.350 -0.001 0.000 0.192 290 E C 1.533 178.171 176.600 0.063 0.000 0.967 290 E CA 0.257 56.737 56.400 0.133 0.000 0.840 290 E CB 0.105 29.945 29.700 0.234 0.000 0.795 290 E HN 0.429 nan 8.360 nan 0.000 0.470 291 N N 0.821 119.498 118.700 -0.038 0.000 2.463 291 N HA 0.002 4.741 4.740 -0.001 0.000 0.181 291 N C 0.375 175.883 175.510 -0.004 0.000 1.078 291 N CA 0.339 53.366 53.050 -0.037 0.000 0.902 291 N CB 0.472 38.884 38.487 -0.125 0.000 0.970 291 N HN 0.018 nan 8.380 nan 0.000 0.451 292 R N 0.420 120.931 120.500 0.018 0.000 2.832 292 R HA 0.202 4.541 4.340 -0.001 0.000 0.271 292 R C -1.092 175.262 176.300 0.090 0.000 0.996 292 R CA -0.496 55.628 56.100 0.040 0.000 0.977 292 R CB 1.165 31.482 30.300 0.028 0.000 1.168 292 R HN -0.151 nan 8.270 nan 0.000 0.482 293 D N 3.568 124.021 120.400 0.089 0.000 3.123 293 D HA 0.159 4.798 4.640 -0.001 0.000 0.305 293 D C -0.037 176.353 176.300 0.149 0.000 1.373 293 D CA -0.074 53.994 54.000 0.113 0.000 0.889 293 D CB 0.307 41.146 40.800 0.065 0.000 1.070 293 D HN 0.335 nan 8.370 nan 0.000 0.494 294 L N 0.886 122.221 121.223 0.188 0.000 2.506 294 L HA -0.050 4.289 4.340 -0.001 0.000 0.281 294 L C 1.040 178.053 176.870 0.239 0.000 1.228 294 L CA 0.346 55.282 54.840 0.160 0.000 0.850 294 L CB 0.395 42.505 42.059 0.085 0.000 1.110 294 L HN -0.066 nan 8.230 nan 0.000 0.496 295 Q N 1.521 121.419 119.800 0.164 0.000 2.226 295 Q HA 0.469 4.808 4.340 -0.001 0.000 0.256 295 Q C -0.137 175.965 176.000 0.170 0.000 0.962 295 Q CA -0.662 55.248 55.803 0.178 0.000 0.887 295 Q CB 1.745 30.548 28.738 0.108 0.000 1.282 295 Q HN 0.697 nan 8.270 nan 0.000 0.449 296 A N 0.344 123.285 122.820 0.201 0.000 2.561 296 A HA 0.365 4.685 4.320 -0.001 0.000 0.234 296 A C 1.242 178.881 177.584 0.091 0.000 1.055 296 A CA 1.150 53.283 52.037 0.160 0.000 0.756 296 A CB -0.529 18.566 19.000 0.158 0.000 0.986 296 A HN 1.040 nan 8.150 nan 0.000 0.505 297 G N 0.822 109.662 108.800 0.066 0.000 2.253 297 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.251 297 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.251 297 G C 0.166 175.088 174.900 0.037 0.000 0.998 297 G CA 0.537 45.666 45.100 0.048 0.000 0.621 297 G HN 0.913 nan 8.290 nan 0.000 0.524 298 E N 1.109 121.332 120.200 0.039 0.000 2.366 298 E HA 0.452 4.801 4.350 -0.001 0.000 0.266 298 E C -0.208 176.413 176.600 0.035 0.000 1.051 298 E CA 0.343 56.764 56.400 0.035 0.000 0.884 298 E CB 0.683 30.410 29.700 0.046 0.000 1.006 298 E HN 0.190 nan 8.360 nan 0.000 0.417 299 T N 2.737 117.322 114.554 0.051 0.000 2.824 299 T HA 0.448 4.797 4.350 -0.001 0.000 0.280 299 T C 0.162 175.003 174.700 0.235 0.000 0.995 299 T CA -0.514 61.649 62.100 0.105 0.000 1.009 299 T CB 0.580 69.474 68.868 0.043 0.000 0.955 299 T HN 0.252 nan 8.240 nan 0.000 0.452 300 I N 1.943 122.638 120.570 0.208 0.000 2.412 300 I HA 0.526 4.696 4.170 -0.001 0.000 0.296 300 I C 0.796 176.969 176.117 0.093 0.000 0.987 300 I CA -0.765 60.619 61.300 0.140 0.000 1.180 300 I CB 1.607 39.596 38.000 -0.018 0.000 1.340 300 I HN 0.704 nan 8.210 nan 0.000 0.455 301 G N 6.768 115.461 108.800 -0.179 0.000 2.384 301 G HA2 0.646 4.606 3.960 -0.001 0.000 0.316 301 G HA3 0.646 4.606 3.960 -0.001 0.000 0.316 301 G C -1.024 173.315 174.900 -0.935 0.000 1.160 301 G CA -0.323 44.339 45.100 -0.730 0.000 0.936 301 G HN 0.307 nan 8.290 nan 0.000 0.455 302 L N 2.220 122.649 121.223 -1.323 0.000 2.322 302 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 302 L C -0.674 175.515 176.870 -1.136 0.000 1.014 302 L CA -0.822 53.318 54.840 -1.167 0.000 0.815 302 L CB 1.898 43.227 42.059 -1.218 0.000 1.247 302 L HN 0.482 nan 8.230 nan 0.000 0.421 303 F N 2.395 121.858 119.950 -0.811 0.000 2.477 303 F HA 0.645 5.171 4.527 -0.001 0.000 0.335 303 F C -0.049 175.658 175.800 -0.155 0.000 1.130 303 F CA -0.413 57.359 58.000 -0.379 0.000 0.948 303 F CB 1.737 40.604 39.000 -0.222 0.000 1.154 303 F HN 0.405 nan 8.300 nan 0.000 0.439 304 S N 6.000 121.268 115.700 -0.720 0.000 2.475 304 S HA 0.597 5.067 4.470 -0.001 0.000 0.298 304 S C -1.674 172.481 174.600 -0.741 0.000 1.119 304 S CA -0.260 57.657 58.200 -0.472 0.000 1.085 304 S CB 0.625 63.818 63.200 -0.013 0.000 1.028 304 S HN 0.648 nan 8.310 nan 0.000 0.489 305 Y N 1.991 121.922 120.300 -0.614 0.000 2.545 305 Y HA 0.680 5.230 4.550 -0.001 0.000 0.348 305 Y C -0.197 175.503 175.900 -0.335 0.000 1.002 305 Y CA -0.470 57.318 58.100 -0.520 0.000 1.039 305 Y CB 2.016 40.164 38.460 -0.519 0.000 1.271 305 Y HN 0.793 nan 8.280 nan 0.000 0.467 306 G N 2.494 110.606 108.800 -1.147 0.000 2.741 306 G HA2 0.452 4.412 3.960 -0.001 0.000 0.293 306 G HA3 0.452 4.412 3.960 -0.001 0.000 0.293 306 G C -1.475 172.810 174.900 -1.025 0.000 1.457 306 G CA -0.772 43.866 45.100 -0.770 0.000 1.098 306 G HN 0.658 nan 8.290 nan 0.000 0.536 307 S N -0.285 115.083 115.700 -0.553 0.000 2.573 307 S HA 0.530 5.000 4.470 -0.001 0.000 0.277 307 S C 1.472 175.993 174.600 -0.131 0.000 1.346 307 S CA 1.368 59.471 58.200 -0.162 0.000 1.034 307 S CB 1.216 64.519 63.200 0.171 0.000 0.879 307 S HN 2.029 nan 8.310 nan 0.000 0.528 308 G N 0.820 109.571 108.800 -0.081 0.000 2.796 308 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.198 308 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.198 308 G C -0.027 174.720 174.900 -0.255 0.000 1.062 308 G CA 0.124 45.103 45.100 -0.202 0.000 0.752 308 G HN 1.424 nan 8.290 nan 0.000 0.487 309 S N -1.061 114.515 115.700 -0.208 0.000 2.618 309 S HA 0.848 5.318 4.470 -0.001 0.000 0.277 309 S C -1.229 173.182 174.600 -0.316 0.000 1.138 309 S CA -0.219 57.828 58.200 -0.254 0.000 0.844 309 S CB 2.903 66.045 63.200 -0.097 0.000 1.127 309 S HN 1.278 nan 8.310 nan 0.000 0.474 310 V N 0.544 120.167 119.914 -0.486 0.000 2.733 310 V HA 0.854 4.974 4.120 -0.001 0.000 0.306 310 V C 0.405 176.157 176.094 -0.571 0.000 1.084 310 V CA -0.026 61.940 62.300 -0.556 0.000 0.905 310 V CB 1.741 33.051 31.823 -0.855 0.000 1.010 310 V HN 1.349 nan 8.190 nan 0.000 0.424 311 G N 2.255 110.919 108.800 -0.227 0.000 2.569 311 G HA2 0.819 4.778 3.960 -0.001 0.000 0.300 311 G HA3 0.819 4.778 3.960 -0.001 0.000 0.300 311 G C -1.554 173.420 174.900 0.123 0.000 1.269 311 G CA -0.470 44.646 45.100 0.026 0.000 0.959 311 G HN 0.712 nan 8.290 nan 0.000 0.478 312 E N -0.337 119.989 120.200 0.209 0.000 2.347 312 E HA 0.431 4.781 4.350 -0.001 0.000 0.285 312 E C -2.198 174.678 176.600 0.460 0.000 0.925 312 E CA -0.680 55.945 56.400 0.375 0.000 0.779 312 E CB 2.223 32.179 29.700 0.426 0.000 1.233 312 E HN 0.288 nan 8.360 nan 0.000 0.414 313 F N 5.434 125.604 119.950 0.366 0.000 2.482 313 F HA 0.617 5.144 4.527 -0.001 0.000 0.331 313 F C -1.382 174.522 175.800 0.174 0.000 1.115 313 F CA -0.234 57.883 58.000 0.195 0.000 0.955 313 F CB 0.915 39.958 39.000 0.073 0.000 1.136 313 F HN 0.478 nan 8.300 nan 0.000 0.452 314 Y N 1.722 121.761 120.300 -0.435 0.000 2.670 314 Y HA 0.742 5.291 4.550 -0.001 0.000 0.334 314 Y C -1.325 174.414 175.900 -0.268 0.000 1.185 314 Y CA -1.245 56.790 58.100 -0.109 0.000 1.053 314 Y CB 0.801 39.272 38.460 0.019 0.000 1.298 314 Y HN 0.541 nan 8.280 nan 0.000 0.459 315 S N 1.199 117.033 115.700 0.224 0.000 2.638 315 S HA 1.004 5.474 4.470 -0.001 0.000 0.302 315 S C -0.964 173.788 174.600 0.254 0.000 1.096 315 S CA -0.282 58.031 58.200 0.188 0.000 0.953 315 S CB 1.795 65.305 63.200 0.517 0.000 1.107 315 S HN 1.688 nan 8.310 nan 0.000 0.503 316 A N 0.801 123.721 122.820 0.167 0.000 2.515 316 A HA 0.798 5.118 4.320 -0.001 0.000 0.298 316 A C -0.604 177.039 177.584 0.099 0.000 1.059 316 A CA -0.797 51.326 52.037 0.144 0.000 0.698 316 A CB 1.574 20.646 19.000 0.120 0.000 1.289 316 A HN 0.812 nan 8.150 nan 0.000 0.404 317 T N 2.114 116.711 114.554 0.072 0.000 2.807 317 T HA 0.511 4.861 4.350 -0.001 0.000 0.279 317 T C -0.121 174.577 174.700 -0.003 0.000 0.993 317 T CA -0.296 61.829 62.100 0.041 0.000 0.970 317 T CB 0.794 69.694 68.868 0.053 0.000 0.950 317 T HN 0.492 nan 8.240 nan 0.000 0.441 318 L N 3.014 124.208 121.223 -0.049 0.000 2.455 318 L HA 0.242 4.582 4.340 -0.001 0.000 0.272 318 L C 0.118 176.988 176.870 -0.001 0.000 1.174 318 L CA -0.383 54.378 54.840 -0.132 0.000 0.869 318 L CB 0.406 42.314 42.059 -0.251 0.000 1.130 318 L HN 0.352 nan 8.230 nan 0.000 0.474 319 V N 1.657 121.597 119.914 0.044 0.000 2.509 319 V HA 0.039 4.158 4.120 -0.001 0.000 0.284 319 V C 0.431 176.666 176.094 0.235 0.000 1.047 319 V CA -0.616 61.758 62.300 0.123 0.000 0.952 319 V CB 1.522 33.406 31.823 0.101 0.000 0.988 319 V HN 0.759 nan 8.190 nan 0.000 0.469 320 E N 3.362 123.665 120.200 0.173 0.000 2.480 320 E HA 0.304 4.654 4.350 -0.001 0.000 0.258 320 E C 1.274 177.980 176.600 0.177 0.000 0.984 320 E CA 0.770 57.271 56.400 0.169 0.000 0.930 320 E CB 0.233 29.997 29.700 0.107 0.000 0.936 320 E HN 1.790 nan 8.360 nan 0.000 0.466 321 G N 3.489 112.378 108.800 0.148 0.000 2.176 321 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.253 321 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.253 321 G C 0.685 175.679 174.900 0.156 0.000 0.979 321 G CA 1.005 46.166 45.100 0.102 0.000 0.641 321 G HN 1.253 nan 8.290 nan 0.000 0.530 322 Y N 0.618 121.020 120.300 0.169 0.000 2.193 322 Y HA -0.029 4.521 4.550 -0.001 0.000 0.285 322 Y C 2.413 178.416 175.900 0.172 0.000 1.166 322 Y CA 1.799 60.018 58.100 0.199 0.000 1.181 322 Y CB -0.433 38.101 38.460 0.123 0.000 0.976 322 Y HN 0.161 nan 8.280 nan 0.000 0.520 323 K N 0.815 120.742 120.400 -0.789 0.000 2.160 323 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 323 K C 1.225 177.709 176.600 -0.194 0.000 1.047 323 K CA 1.639 57.615 56.287 -0.518 0.000 0.930 323 K CB -0.630 31.557 32.500 -0.522 0.000 0.720 323 K HN 0.610 nan 8.250 nan 0.000 0.450 324 D N -0.368 119.919 120.400 -0.188 0.000 2.363 324 D HA -0.081 4.559 4.640 -0.001 0.000 0.226 324 D C 0.943 177.003 176.300 -0.400 0.000 1.020 324 D CA 0.613 54.453 54.000 -0.267 0.000 0.892 324 D CB 0.097 40.709 40.800 -0.312 0.000 0.900 324 D HN 0.365 nan 8.370 nan 0.000 0.531 325 H N -0.593 118.490 119.070 0.021 0.000 2.784 325 H HA 0.195 4.750 4.556 -0.001 0.000 0.273 325 H C 0.379 175.757 175.328 0.082 0.000 1.112 325 H CA -0.030 56.053 56.048 0.058 0.000 1.162 325 H CB 0.789 30.604 29.762 0.089 0.000 1.586 325 H HN -0.043 nan 8.280 nan 0.000 0.548 326 L N 0.718 122.026 121.223 0.141 0.000 2.365 326 L HA 0.330 4.670 4.340 -0.001 0.000 0.267 326 L C 0.640 177.528 176.870 0.031 0.000 1.033 326 L CA -0.656 54.276 54.840 0.152 0.000 0.802 326 L CB 1.521 43.702 42.059 0.203 0.000 1.267 326 L HN 0.229 nan 8.230 nan 0.000 0.457 327 D N -0.479 119.884 120.400 -0.062 0.000 2.749 327 D HA 0.120 4.760 4.640 -0.001 0.000 0.338 327 D C 0.834 176.895 176.300 -0.399 0.000 1.236 327 D CA -0.085 53.744 54.000 -0.285 0.000 0.845 327 D CB 1.241 41.785 40.800 -0.427 0.000 1.080 327 D HN 0.618 nan 8.370 nan 0.000 0.497 328 Q N 1.158 120.917 119.800 -0.069 0.000 2.096 328 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 328 Q C 1.937 177.946 176.000 0.016 0.000 0.982 328 Q CA 1.879 57.734 55.803 0.087 0.000 0.850 328 Q CB 0.197 29.013 28.738 0.130 0.000 0.901 328 Q HN 0.348 nan 8.270 nan 0.000 0.422 329 A N 0.834 123.628 122.820 -0.044 0.000 1.883 329 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 329 A C 2.323 179.859 177.584 -0.080 0.000 1.186 329 A CA 1.923 53.932 52.037 -0.047 0.000 0.624 329 A CB -1.217 17.750 19.000 -0.054 0.000 0.822 329 A HN 0.593 nan 8.150 nan 0.000 0.444 330 A N -0.566 122.162 122.820 -0.153 0.000 1.865 330 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 330 A C 1.932 179.439 177.584 -0.129 0.000 1.191 330 A CA 1.865 53.801 52.037 -0.168 0.000 0.623 330 A CB -1.172 17.682 19.000 -0.243 0.000 0.826 330 A HN 0.772 nan 8.150 nan 0.000 0.444 331 H N -0.419 118.582 119.070 -0.115 0.000 2.290 331 H HA -0.113 4.443 4.556 -0.001 0.000 0.298 331 H C 2.204 177.412 175.328 -0.200 0.000 1.087 331 H CA 1.537 57.467 56.048 -0.197 0.000 1.291 331 H CB -0.059 29.695 29.762 -0.013 0.000 1.369 331 H HN 0.436 nan 8.280 nan 0.000 0.492 332 K N 0.591 120.990 120.400 -0.002 0.000 2.074 332 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 332 K C 2.537 179.089 176.600 -0.078 0.000 1.048 332 K CA 1.022 57.274 56.287 -0.059 0.000 0.926 332 K CB -0.147 32.354 32.500 0.002 0.000 0.713 332 K HN 0.246 nan 8.250 nan 0.000 0.444 333 A N 1.462 124.245 122.820 -0.062 0.000 1.877 333 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 333 A C 2.137 179.678 177.584 -0.072 0.000 1.186 333 A CA 1.181 53.181 52.037 -0.062 0.000 0.620 333 A CB -0.597 18.369 19.000 -0.056 0.000 0.822 333 A HN 0.244 nan 8.150 nan 0.000 0.443 334 L N -0.155 121.014 121.223 -0.089 0.000 2.013 334 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 334 L C 2.365 179.178 176.870 -0.095 0.000 1.073 334 L CA 1.924 56.700 54.840 -0.108 0.000 0.753 334 L CB -0.413 41.530 42.059 -0.193 0.000 0.890 334 L HN 0.431 nan 8.230 nan 0.000 0.432 335 L N -0.680 120.484 121.223 -0.099 0.000 2.056 335 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 335 L C 2.361 179.158 176.870 -0.121 0.000 1.078 335 L CA 1.193 55.967 54.840 -0.111 0.000 0.749 335 L CB -0.806 41.151 42.059 -0.169 0.000 0.901 335 L HN 0.381 nan 8.230 nan 0.000 0.433 336 N N 0.238 118.869 118.700 -0.116 0.000 2.142 336 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 336 N C 1.352 176.850 175.510 -0.020 0.000 1.023 336 N CA 1.087 54.085 53.050 -0.086 0.000 0.852 336 N CB -0.540 37.897 38.487 -0.082 0.000 0.998 336 N HN 0.295 nan 8.380 nan 0.000 0.424 337 N N 1.199 119.885 118.700 -0.023 0.000 2.626 337 N HA -0.019 4.720 4.740 -0.001 0.000 0.193 337 N C 0.170 175.689 175.510 0.015 0.000 1.213 337 N CA 0.302 53.349 53.050 -0.004 0.000 0.914 337 N CB 0.023 38.499 38.487 -0.020 0.000 0.994 337 N HN 0.304 nan 8.380 nan 0.000 0.447 338 R N -0.176 120.358 120.500 0.055 0.000 2.637 338 R HA 0.274 4.614 4.340 -0.001 0.000 0.269 338 R C -0.016 176.387 176.300 0.172 0.000 1.089 338 R CA 0.179 56.343 56.100 0.108 0.000 1.177 338 R CB 0.492 30.931 30.300 0.232 0.000 1.091 338 R HN -0.065 nan 8.270 nan 0.000 0.540 339 T N 1.056 115.667 114.554 0.096 0.000 2.823 339 T HA 0.143 4.492 4.350 -0.001 0.000 0.279 339 T C -0.271 174.299 174.700 -0.217 0.000 0.998 339 T CA -0.737 61.397 62.100 0.055 0.000 0.994 339 T CB 1.571 70.549 68.868 0.183 0.000 0.960 339 T HN 0.490 nan 8.240 nan 0.000 0.448 340 E N 2.009 121.944 120.200 -0.442 0.000 2.349 340 E HA 0.498 4.848 4.350 -0.001 0.000 0.262 340 E C -0.660 175.764 176.600 -0.294 0.000 1.088 340 E CA -0.761 55.180 56.400 -0.764 0.000 0.899 340 E CB 0.760 30.158 29.700 -0.503 0.000 1.044 340 E HN 0.491 nan 8.360 nan 0.000 0.420 341 V N 0.414 120.185 119.914 -0.240 0.000 2.971 341 V HA 0.513 4.633 4.120 -0.001 0.000 0.309 341 V C -0.064 176.023 176.094 -0.012 0.000 1.130 341 V CA -0.490 61.767 62.300 -0.072 0.000 0.964 341 V CB 1.151 32.970 31.823 -0.006 0.000 1.029 341 V HN 0.836 nan 8.190 nan 0.000 0.427 342 S N 2.202 117.917 115.700 0.024 0.000 2.606 342 S HA 0.269 4.739 4.470 -0.001 0.000 0.257 342 S C 1.084 175.751 174.600 0.112 0.000 1.327 342 S CA 0.362 58.590 58.200 0.046 0.000 0.984 342 S CB 1.212 64.431 63.200 0.032 0.000 0.941 342 S HN 1.216 nan 8.310 nan 0.000 0.576 343 V N 1.056 121.038 119.914 0.114 0.000 2.427 343 V HA -0.120 4.000 4.120 -0.001 0.000 0.248 343 V C 2.578 178.799 176.094 0.212 0.000 1.051 343 V CA 2.108 64.531 62.300 0.205 0.000 1.048 343 V CB -1.259 30.645 31.823 0.137 0.000 0.666 343 V HN 0.919 nan 8.190 nan 0.000 0.456 344 D N -0.138 120.321 120.400 0.098 0.000 2.144 344 D HA -0.058 4.581 4.640 -0.001 0.000 0.200 344 D C 2.278 178.589 176.300 0.018 0.000 0.978 344 D CA 1.197 55.220 54.000 0.038 0.000 0.833 344 D CB -0.312 40.493 40.800 0.008 0.000 0.961 344 D HN 0.624 nan 8.370 nan 0.000 0.470 345 A N 0.145 122.991 122.820 0.044 0.000 1.898 345 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 345 A C 2.063 179.736 177.584 0.147 0.000 1.181 345 A CA 1.624 53.665 52.037 0.007 0.000 0.620 345 A CB -0.965 18.050 19.000 0.025 0.000 0.819 345 A HN 0.586 nan 8.150 nan 0.000 0.442 346 Y N 1.069 121.455 120.300 0.143 0.000 2.181 346 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 346 Y C 1.967 178.003 175.900 0.227 0.000 1.146 346 Y CA 2.115 60.351 58.100 0.227 0.000 1.164 346 Y CB -0.494 38.034 38.460 0.113 0.000 0.982 346 Y HN 0.464 nan 8.280 nan 0.000 0.515 347 E N -0.433 119.584 120.200 -0.304 0.000 2.150 347 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 347 E C 2.033 178.566 176.600 -0.111 0.000 0.985 347 E CA 1.591 57.768 56.400 -0.373 0.000 0.814 347 E CB -0.130 29.442 29.700 -0.212 0.000 0.752 347 E HN 0.500 nan 8.360 nan 0.000 0.466 348 T N 0.716 115.220 114.554 -0.083 0.000 2.737 348 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 348 T C 1.453 176.126 174.700 -0.046 0.000 1.038 348 T CA 0.915 62.952 62.100 -0.105 0.000 1.144 348 T CB -0.325 68.408 68.868 -0.224 0.000 0.866 348 T HN 0.061 nan 8.240 nan 0.000 0.434 349 F N 0.701 120.650 119.950 -0.002 0.000 2.095 349 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 349 F C 1.999 177.850 175.800 0.086 0.000 1.104 349 F CA 0.665 58.694 58.000 0.047 0.000 1.232 349 F CB -0.883 38.158 39.000 0.068 0.000 0.987 349 F HN 0.100 nan 8.300 nan 0.000 0.475 350 F N 1.111 121.109 119.950 0.079 0.000 2.095 350 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 350 F C 2.500 178.349 175.800 0.082 0.000 1.104 350 F CA 2.662 60.659 58.000 -0.004 0.000 1.232 350 F CB -0.815 38.015 39.000 -0.284 0.000 0.987 350 F HN -0.100 nan 8.300 nan 0.000 0.475 351 K N 0.627 121.168 120.400 0.235 0.000 2.057 351 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 351 K C 2.111 178.762 176.600 0.086 0.000 1.049 351 K CA 1.810 58.193 56.287 0.159 0.000 0.931 351 K CB -1.052 31.507 32.500 0.098 0.000 0.714 351 K HN 0.447 nan 8.250 nan 0.000 0.440 352 R N -1.516 119.031 120.500 0.078 0.000 2.081 352 R HA 0.011 4.350 4.340 -0.001 0.000 0.235 352 R C 2.249 178.566 176.300 0.027 0.000 1.131 352 R CA 1.442 57.566 56.100 0.039 0.000 0.960 352 R CB -0.498 29.828 30.300 0.043 0.000 0.856 352 R HN 0.492 nan 8.270 nan 0.000 0.436 353 F N 2.346 122.252 119.950 -0.074 0.000 2.161 353 F HA -0.223 4.303 4.527 -0.001 0.000 0.300 353 F C 1.710 177.417 175.800 -0.155 0.000 1.089 353 F CA 1.563 59.488 58.000 -0.125 0.000 1.282 353 F CB -0.101 38.806 39.000 -0.154 0.000 1.010 353 F HN -0.001 nan 8.300 nan 0.000 0.485 354 D N -0.171 120.283 120.400 0.089 0.000 2.182 354 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 354 D C 1.000 177.278 176.300 -0.037 0.000 0.986 354 D CA 1.558 55.577 54.000 0.031 0.000 0.847 354 D CB -0.237 40.595 40.800 0.053 0.000 0.942 354 D HN 0.442 nan 8.370 nan 0.000 0.467 355 D N -0.364 119.995 120.400 -0.067 0.000 2.535 355 D HA 0.061 4.700 4.640 -0.001 0.000 0.229 355 D C 0.195 176.397 176.300 -0.164 0.000 1.238 355 D CA -0.136 53.809 54.000 -0.090 0.000 0.824 355 D CB 1.798 42.569 40.800 -0.048 0.000 1.045 355 D HN -0.185 nan 8.370 nan 0.000 0.500 356 V N 1.869 121.612 119.914 -0.285 0.000 5.691 356 V HA -0.283 3.836 4.120 -0.001 0.000 0.288 356 V C 0.108 175.930 176.094 -0.453 0.000 0.615 356 V CA 0.950 62.965 62.300 -0.474 0.000 0.619 356 V CB -1.923 29.642 31.823 -0.431 0.000 0.296 356 V HN 0.314 nan 8.190 nan 0.000 0.834 357 E N 0.816 120.842 120.200 -0.291 0.000 1.996 357 E HA 0.432 4.782 4.350 -0.001 0.000 0.280 357 E C 0.019 176.525 176.600 -0.158 0.000 1.092 357 E CA -0.556 55.753 56.400 -0.151 0.000 0.862 357 E CB 0.495 30.159 29.700 -0.059 0.000 1.066 357 E HN 0.502 nan 8.360 nan 0.000 0.396 358 F N 2.199 122.142 119.950 -0.012 0.000 2.545 358 F HA 0.067 4.593 4.527 -0.001 0.000 0.348 358 F C 1.054 176.861 175.800 0.012 0.000 1.163 358 F CA 0.599 58.602 58.000 0.005 0.000 1.331 358 F CB 0.542 39.542 39.000 -0.001 0.000 1.138 358 F HN 0.357 nan 8.300 nan 0.000 0.602 359 D N 0.780 121.319 120.400 0.232 0.000 2.329 359 D HA 0.009 4.648 4.640 -0.001 0.000 0.217 359 D C 0.301 176.676 176.300 0.126 0.000 1.317 359 D CA 0.051 54.129 54.000 0.130 0.000 0.928 359 D CB 0.564 41.404 40.800 0.066 0.000 1.544 359 D HN 0.378 nan 8.370 nan 0.000 0.499 360 E N 1.056 121.320 120.200 0.107 0.000 2.160 360 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 360 E C 1.992 178.631 176.600 0.065 0.000 0.991 360 E CA 2.047 58.492 56.400 0.074 0.000 0.810 360 E CB -0.131 29.595 29.700 0.044 0.000 0.742 360 E HN 0.768 nan 8.360 nan 0.000 0.466 361 E N 0.643 120.877 120.200 0.057 0.000 2.016 361 E HA -0.209 4.141 4.350 -0.001 0.000 0.190 361 E C 1.926 178.567 176.600 0.068 0.000 0.985 361 E CA 1.481 57.912 56.400 0.052 0.000 0.802 361 E CB -0.810 28.907 29.700 0.028 0.000 0.762 361 E HN 0.526 nan 8.360 nan 0.000 0.448 362 Q N -0.148 119.680 119.800 0.047 0.000 2.170 362 Q HA -0.165 4.175 4.340 -0.001 0.000 0.203 362 Q C 0.940 177.064 176.000 0.207 0.000 0.976 362 Q CA 1.639 57.457 55.803 0.024 0.000 0.858 362 Q CB 0.016 28.684 28.738 -0.116 0.000 0.907 362 Q HN 0.454 nan 8.270 nan 0.000 0.433 363 D N -0.308 120.238 120.400 0.243 0.000 2.340 363 D HA 0.129 4.768 4.640 -0.001 0.000 0.220 363 D C 0.105 176.554 176.300 0.249 0.000 1.039 363 D CA 0.777 54.982 54.000 0.341 0.000 0.866 363 D CB 0.223 41.164 40.800 0.235 0.000 0.913 363 D HN 0.340 nan 8.370 nan 0.000 0.523 364 A N 0.241 123.176 122.820 0.192 0.000 2.596 364 A HA -0.244 4.076 4.320 -0.001 0.000 0.300 364 A C 1.813 179.418 177.584 0.036 0.000 1.495 364 A CA 0.454 52.574 52.037 0.138 0.000 0.769 364 A CB -2.001 17.125 19.000 0.209 0.000 1.047 364 A HN 0.184 nan 8.150 nan 0.000 0.436 365 V N -0.608 119.286 119.914 -0.034 0.000 2.546 365 V HA -0.325 3.795 4.120 -0.001 0.000 0.254 365 V C 2.115 178.128 176.094 -0.134 0.000 1.076 365 V CA 2.571 64.731 62.300 -0.234 0.000 1.087 365 V CB -0.866 30.812 31.823 -0.241 0.000 0.674 365 V HN 0.958 nan 8.190 nan 0.000 0.470 366 H N 0.232 119.239 119.070 -0.106 0.000 2.489 366 H HA -0.146 4.410 4.556 -0.001 0.000 0.293 366 H C 2.233 177.519 175.328 -0.070 0.000 1.066 366 H CA 1.286 57.293 56.048 -0.068 0.000 1.305 366 H CB 0.361 30.107 29.762 -0.027 0.000 1.386 366 H HN 0.614 nan 8.280 nan 0.000 0.551 367 E N 0.118 120.297 120.200 -0.035 0.000 2.285 367 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 367 E C 0.195 176.757 176.600 -0.064 0.000 0.997 367 E CA 0.458 56.804 56.400 -0.090 0.000 0.845 367 E CB 0.224 29.889 29.700 -0.059 0.000 0.782 367 E HN 0.494 nan 8.360 nan 0.000 0.491 368 D N 1.603 121.953 120.400 -0.083 0.000 3.060 368 D HA 0.007 4.646 4.640 -0.001 0.000 0.245 368 D C 1.187 177.510 176.300 0.038 0.000 1.274 368 D CA 0.055 54.038 54.000 -0.028 0.000 0.864 368 D CB 0.031 40.759 40.800 -0.120 0.000 1.073 368 D HN 0.313 nan 8.370 nan 0.000 0.473 369 R N -0.219 120.269 120.500 -0.021 0.000 2.153 369 R HA -0.034 4.305 4.340 -0.001 0.000 0.218 369 R C 0.782 177.069 176.300 -0.022 0.000 1.072 369 R CA 0.732 56.820 56.100 -0.019 0.000 0.990 369 R CB -0.207 29.982 30.300 -0.186 0.000 0.889 369 R HN 0.169 nan 8.270 nan 0.000 0.452 370 H N 1.091 120.231 119.070 0.116 0.000 2.517 370 H HA 0.305 4.861 4.556 -0.001 0.000 0.282 370 H C 0.633 175.958 175.328 -0.005 0.000 1.023 370 H CA 0.136 56.207 56.048 0.038 0.000 1.169 370 H CB 0.081 29.850 29.762 0.011 0.000 1.454 370 H HN 0.365 nan 8.280 nan 0.000 0.556 371 I N -4.074 116.587 120.570 0.151 0.000 3.264 371 I HA 0.434 4.604 4.170 -0.001 0.000 0.315 371 I C -0.942 175.221 176.117 0.076 0.000 1.154 371 I CA -1.345 59.987 61.300 0.053 0.000 0.962 371 I CB 1.814 39.880 38.000 0.110 0.000 1.265 371 I HN -0.369 nan 8.210 nan 0.000 0.463 372 F N 2.141 122.161 119.950 0.116 0.000 2.375 372 F HA 0.612 5.138 4.527 -0.001 0.000 0.333 372 F C -0.335 175.628 175.800 0.271 0.000 1.104 372 F CA 0.179 58.251 58.000 0.121 0.000 1.149 372 F CB 1.282 40.272 39.000 -0.016 0.000 1.190 372 F HN 0.524 nan 8.300 nan 0.000 0.533 373 Y N 0.993 121.578 120.300 0.476 0.000 2.565 373 Y HA 0.499 5.049 4.550 -0.001 0.000 0.330 373 Y C -1.840 174.298 175.900 0.397 0.000 1.150 373 Y CA -2.082 56.241 58.100 0.372 0.000 1.055 373 Y CB 0.260 38.850 38.460 0.215 0.000 1.337 373 Y HN 0.470 nan 8.280 nan 0.000 0.457 374 L N 3.558 125.110 121.223 0.548 0.000 2.456 374 L HA 0.340 4.680 4.340 -0.001 0.000 0.277 374 L C 0.856 177.982 176.870 0.427 0.000 1.124 374 L CA 1.259 56.226 54.840 0.212 0.000 0.880 374 L CB 0.459 42.627 42.059 0.182 0.000 1.192 374 L HN 0.874 nan 8.230 nan 0.000 0.463 375 S N 2.654 118.450 115.700 0.160 0.000 2.492 375 S HA 0.273 4.743 4.470 -0.001 0.000 0.218 375 S C 0.564 175.006 174.600 -0.265 0.000 1.016 375 S CA 0.095 58.389 58.200 0.155 0.000 0.916 375 S CB -0.203 63.019 63.200 0.037 0.000 0.791 375 S HN 0.747 nan 8.310 nan 0.000 0.513 376 N N -0.831 117.619 118.700 -0.418 0.000 4.046 376 N HA 0.340 5.080 4.740 -0.001 0.000 0.217 376 N C -2.506 172.801 175.510 -0.339 0.000 1.317 376 N CA -0.527 51.985 53.050 -0.896 0.000 0.871 376 N CB 0.447 38.577 38.487 -0.596 0.000 1.461 376 N HN 0.166 nan 8.380 nan 0.000 0.489 377 I N 1.316 121.746 120.570 -0.232 0.000 2.468 377 I HA 0.344 4.514 4.170 -0.001 0.000 0.284 377 I C -0.815 175.275 176.117 -0.044 0.000 1.038 377 I CA -0.457 60.834 61.300 -0.016 0.000 1.083 377 I CB 1.764 39.856 38.000 0.154 0.000 1.223 377 I HN 0.335 nan 8.210 nan 0.000 0.443 378 E N 6.264 126.433 120.200 -0.051 0.000 2.199 378 E HA 0.333 4.683 4.350 -0.001 0.000 0.265 378 E C -0.698 175.891 176.600 -0.018 0.000 0.882 378 E CA -0.672 55.704 56.400 -0.040 0.000 0.759 378 E CB 1.470 31.136 29.700 -0.056 0.000 1.148 378 E HN 0.506 nan 8.360 nan 0.000 0.412 379 N N 3.784 122.478 118.700 -0.010 0.000 2.738 379 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 379 N C -0.528 174.984 175.510 0.003 0.000 1.047 379 N CA 0.681 53.729 53.050 -0.003 0.000 0.707 379 N CB -1.121 37.363 38.487 -0.006 0.000 0.937 379 N HN 0.791 nan 8.380 nan 0.000 0.545 380 N N -3.110 115.595 118.700 0.008 0.000 2.753 380 N HA -0.199 4.541 4.740 -0.001 0.000 0.251 380 N C -0.595 174.925 175.510 0.017 0.000 1.097 380 N CA 1.226 54.285 53.050 0.014 0.000 0.786 380 N CB -1.033 37.462 38.487 0.012 0.000 1.137 380 N HN 0.282 nan 8.380 nan 0.000 0.566 381 V N 1.392 121.312 119.914 0.011 0.000 2.417 381 V HA 0.308 4.427 4.120 -0.001 0.000 0.291 381 V C 0.764 176.856 176.094 -0.002 0.000 1.024 381 V CA -0.680 61.629 62.300 0.015 0.000 0.861 381 V CB 2.087 33.917 31.823 0.011 0.000 0.985 381 V HN 0.032 nan 8.190 nan 0.000 0.436 382 R N 3.430 123.935 120.500 0.008 0.000 2.340 382 R HA 0.464 4.804 4.340 -0.001 0.000 0.300 382 R C -0.422 175.777 176.300 -0.167 0.000 1.069 382 R CA -0.312 55.733 56.100 -0.092 0.000 0.984 382 R CB 1.214 31.470 30.300 -0.072 0.000 1.003 382 R HN 0.706 nan 8.270 nan 0.000 0.459 383 E N 2.130 122.143 120.200 -0.311 0.000 2.207 383 E HA 0.330 4.680 4.350 -0.001 0.000 0.270 383 E C -1.198 175.125 176.600 -0.461 0.000 0.927 383 E CA -0.652 55.614 56.400 -0.223 0.000 0.799 383 E CB 1.632 31.251 29.700 -0.135 0.000 1.172 383 E HN 0.364 nan 8.360 nan 0.000 0.404 384 Y N -0.014 120.293 120.300 0.012 0.000 2.536 384 Y HA 0.213 4.762 4.550 -0.001 0.000 0.347 384 Y C 0.003 175.863 175.900 -0.066 0.000 1.000 384 Y CA -1.052 57.051 58.100 0.006 0.000 1.051 384 Y CB 1.405 39.904 38.460 0.065 0.000 1.259 384 Y HN 0.529 nan 8.280 nan 0.000 0.468 385 H N 3.360 122.286 119.070 -0.240 0.000 2.489 385 H HA 0.524 5.080 4.556 -0.001 0.000 0.322 385 H C -0.865 174.318 175.328 -0.241 0.000 1.091 385 H CA -0.564 55.238 56.048 -0.410 0.000 1.291 385 H CB 0.869 29.992 29.762 -1.065 0.000 1.436 385 H HN 0.795 nan 8.280 nan 0.000 0.480 386 R N 4.274 124.380 120.500 -0.657 0.000 2.643 386 R HA 0.314 4.653 4.340 -0.001 0.000 0.272 386 R C -2.489 173.264 176.300 -0.912 0.000 0.995 386 R CA -1.973 53.739 56.100 -0.645 0.000 1.032 386 R CB 0.528 30.651 30.300 -0.295 0.000 1.126 386 R HN 0.525 nan 8.270 nan 0.000 0.505 387 P HA -0.035 nan 4.420 nan 0.000 0.261 387 P C 0.055 177.187 177.300 -0.281 0.000 1.183 387 P CA 0.615 63.469 63.100 -0.410 0.000 0.761 387 P CB 0.272 31.730 31.700 -0.403 0.000 0.785 388 E N 0.000 120.117 120.200 -0.139 0.000 2.725 388 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 388 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 388 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440