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 1txt_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAX 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 LFSYGSGSVV 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 0.000 174.668 174.700 -0.054 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.876 68.868 0.012 0.000 0.612 3 I N 0.324 120.833 120.570 -0.102 0.000 2.686 3 I HA 0.810 4.982 4.170 0.003 0.000 0.295 3 I C 0.629 176.689 176.117 -0.095 0.000 1.114 3 I CA -0.188 61.006 61.300 -0.176 0.000 1.038 3 I CB 2.146 39.980 38.000 -0.276 0.000 1.238 3 I HN 1.326 nan 8.210 nan 0.000 0.420 4 G N 4.751 113.503 108.800 -0.080 0.000 2.393 4 G HA2 0.379 4.340 3.960 0.003 0.000 0.264 4 G HA3 0.379 4.340 3.960 0.003 0.000 0.264 4 G C -1.343 173.535 174.900 -0.037 0.000 1.221 4 G CA -0.828 44.242 45.100 -0.049 0.000 0.912 4 G HN 0.405 nan 8.290 nan 0.000 0.483 5 I N 1.611 122.173 120.570 -0.013 0.000 2.436 5 I HA 0.174 4.346 4.170 0.003 0.000 0.289 5 I C 0.799 176.921 176.117 0.010 0.000 1.083 5 I CA 0.073 61.372 61.300 -0.001 0.000 1.372 5 I CB 1.410 39.426 38.000 0.028 0.000 1.408 5 I HN 0.620 nan 8.210 nan 0.000 0.516 6 D N 5.613 126.016 120.400 0.006 0.000 2.259 6 D HA 0.052 4.694 4.640 0.003 0.000 0.216 6 D C 0.220 176.536 176.300 0.028 0.000 0.961 6 D CA 1.342 55.343 54.000 0.002 0.000 0.878 6 D CB 0.599 41.401 40.800 0.002 0.000 1.009 6 D HN 0.255 nan 8.370 nan 0.000 0.490 7 K N 0.037 120.468 120.400 0.052 0.000 2.502 7 K HA 0.480 4.802 4.320 0.003 0.000 0.257 7 K C -1.215 175.442 176.600 0.096 0.000 0.938 7 K CA -0.755 55.586 56.287 0.090 0.000 0.819 7 K CB 2.901 35.450 32.500 0.082 0.000 1.333 7 K HN 0.071 nan 8.250 nan 0.000 0.434 8 I N 1.395 122.050 120.570 0.141 0.000 2.743 8 I HA 0.384 4.555 4.170 0.003 0.000 0.292 8 I C -2.023 174.224 176.117 0.217 0.000 1.343 8 I CA -0.374 61.018 61.300 0.155 0.000 1.038 8 I CB 2.253 40.350 38.000 0.162 0.000 1.311 8 I HN 0.737 nan 8.210 nan 0.000 0.426 9 N N 5.464 124.288 118.700 0.207 0.000 2.859 9 N HA 0.598 5.340 4.740 0.003 0.000 0.250 9 N C -1.851 173.812 175.510 0.255 0.000 1.341 9 N CA -0.486 52.716 53.050 0.253 0.000 0.881 9 N CB 1.797 40.417 38.487 0.222 0.000 1.516 9 N HN 0.484 nan 8.380 nan 0.000 0.503 10 F N 0.260 120.242 119.950 0.053 0.000 2.611 10 F HA 0.786 5.315 4.527 0.002 0.000 0.324 10 F C -1.672 174.223 175.800 0.160 0.000 1.061 10 F CA -0.946 57.094 58.000 0.066 0.000 0.954 10 F CB 1.347 40.340 39.000 -0.012 0.000 1.301 10 F HN 0.443 nan 8.300 nan 0.000 0.482 11 Y N 2.577 122.976 120.300 0.165 0.000 2.457 11 Y HA 0.672 5.224 4.550 0.003 0.000 0.343 11 Y C -1.553 174.471 175.900 0.207 0.000 0.994 11 Y CA -1.138 56.994 58.100 0.053 0.000 1.031 11 Y CB 1.913 40.399 38.460 0.044 0.000 1.246 11 Y HN 0.836 nan 8.280 nan 0.000 0.449 12 V N 3.138 122.743 119.914 -0.515 0.000 3.001 12 V HA 0.835 4.957 4.120 0.003 0.000 0.314 12 V C -2.885 172.696 176.094 -0.854 0.000 1.099 12 V CA -2.771 59.279 62.300 -0.418 0.000 0.989 12 V CB 1.666 33.444 31.823 -0.075 0.000 1.040 12 V HN 0.673 nan 8.190 nan 0.000 0.434 13 P HA 0.259 nan 4.420 nan 0.000 0.274 13 P C -0.076 177.056 177.300 -0.279 0.000 1.246 13 P CA -0.427 62.498 63.100 -0.293 0.000 0.795 13 P CB 0.488 32.132 31.700 -0.094 0.000 1.006 14 K N 0.222 120.421 120.400 -0.335 0.000 2.458 14 K HA 0.063 4.384 4.320 0.003 0.000 0.194 14 K C -0.526 175.815 176.600 -0.431 0.000 1.024 14 K CA 0.249 56.306 56.287 -0.383 0.000 1.108 14 K CB -0.343 31.886 32.500 -0.451 0.000 0.846 14 K HN 0.432 nan 8.250 nan 0.000 0.518 15 Y N 0.693 120.930 120.300 -0.105 0.000 2.485 15 Y HA 0.362 4.914 4.550 0.003 0.000 0.345 15 Y C -0.495 175.387 175.900 -0.029 0.000 0.998 15 Y CA -1.677 56.332 58.100 -0.151 0.000 1.059 15 Y CB 1.530 39.797 38.460 -0.321 0.000 1.234 15 Y HN 0.068 nan 8.280 nan 0.000 0.461 16 Y N -0.481 119.893 120.300 0.123 0.000 2.609 16 Y HA 0.802 5.354 4.550 0.003 0.000 0.342 16 Y C -1.903 174.030 175.900 0.054 0.000 1.058 16 Y CA -1.644 56.492 58.100 0.060 0.000 1.055 16 Y CB 1.003 39.488 38.460 0.042 0.000 1.292 16 Y HN 0.414 nan 8.280 nan 0.000 0.476 17 V N 2.028 122.057 119.914 0.191 0.000 2.581 17 V HA 0.346 4.468 4.120 0.003 0.000 0.303 17 V C -0.914 175.307 176.094 0.213 0.000 1.041 17 V CA -0.576 61.779 62.300 0.093 0.000 0.907 17 V CB 1.522 33.288 31.823 -0.096 0.000 0.994 17 V HN 0.976 nan 8.190 nan 0.000 0.442 18 D N 5.265 125.783 120.400 0.197 0.000 2.390 18 D HA 0.116 4.758 4.640 0.003 0.000 0.249 18 D C 1.048 177.403 176.300 0.091 0.000 1.144 18 D CA -0.204 53.911 54.000 0.192 0.000 0.880 18 D CB 1.051 41.952 40.800 0.169 0.000 1.182 18 D HN 0.454 nan 8.370 nan 0.000 0.451 19 M N 3.267 122.913 119.600 0.077 0.000 2.175 19 M HA -0.055 4.427 4.480 0.003 0.000 0.264 19 M C 1.935 178.319 176.300 0.140 0.000 1.063 19 M CA 1.038 56.407 55.300 0.114 0.000 1.119 19 M CB -1.362 31.295 32.600 0.095 0.000 1.377 19 M HN 0.656 nan 8.290 nan 0.000 0.415 20 A N 0.264 123.119 122.820 0.058 0.000 1.933 20 A HA -0.160 4.161 4.320 0.003 0.000 0.218 20 A C 2.248 179.819 177.584 -0.023 0.000 1.175 20 A CA 1.429 53.461 52.037 -0.009 0.000 0.628 20 A CB -0.468 18.527 19.000 -0.009 0.000 0.814 20 A HN 0.460 nan 8.150 nan 0.000 0.444 21 K N -0.948 119.461 120.400 0.014 0.000 2.148 21 K HA -0.063 4.259 4.320 0.003 0.000 0.204 21 K C 1.863 178.466 176.600 0.004 0.000 1.050 21 K CA 1.187 57.478 56.287 0.007 0.000 0.942 21 K CB -0.294 32.221 32.500 0.025 0.000 0.724 21 K HN 0.423 nan 8.250 nan 0.000 0.446 22 L N 1.139 122.381 121.223 0.032 0.000 2.044 22 L HA -0.051 4.291 4.340 0.003 0.000 0.205 22 L C 2.260 179.167 176.870 0.062 0.000 1.075 22 L CA 1.555 56.436 54.840 0.069 0.000 0.747 22 L CB -0.621 41.489 42.059 0.085 0.000 0.903 22 L HN 0.084 nan 8.230 nan 0.000 0.435 23 A N -0.451 122.303 122.820 -0.109 0.000 1.884 23 A HA -0.320 4.002 4.320 0.003 0.000 0.219 23 A C 2.186 179.610 177.584 -0.267 0.000 1.197 23 A CA 2.255 53.950 52.037 -0.570 0.000 0.637 23 A CB -0.886 17.583 19.000 -0.885 0.000 0.827 23 A HN 0.604 nan 8.150 nan 0.000 0.450 24 E N -0.648 119.454 120.200 -0.162 0.000 2.118 24 E HA -0.119 4.232 4.350 0.003 0.000 0.195 24 E C 2.121 178.683 176.600 -0.063 0.000 0.992 24 E CA 1.101 57.440 56.400 -0.102 0.000 0.804 24 E CB -0.267 29.393 29.700 -0.067 0.000 0.741 24 E HN 0.646 nan 8.360 nan 0.000 0.458 25 A N 0.442 123.243 122.820 -0.032 0.000 2.119 25 A HA -0.037 4.285 4.320 0.003 0.000 0.216 25 A C 1.712 179.295 177.584 -0.000 0.000 1.152 25 A CA 0.675 52.712 52.037 -0.001 0.000 0.708 25 A CB 0.119 19.140 19.000 0.034 0.000 0.805 25 A HN -0.023 nan 8.150 nan 0.000 0.460 26 R N -0.667 119.823 120.500 -0.017 0.000 2.397 26 R HA 0.124 4.466 4.340 0.003 0.000 0.241 26 R C -0.317 175.955 176.300 -0.046 0.000 0.914 26 R CA 0.266 56.364 56.100 -0.003 0.000 1.071 26 R CB -0.115 30.224 30.300 0.065 0.000 1.116 26 R HN 0.708 nan 8.270 nan 0.000 0.524 27 Q N 0.041 119.794 119.800 -0.077 0.000 2.478 27 Q HA -0.122 4.220 4.340 0.003 0.000 0.286 27 Q C -0.230 175.703 176.000 -0.112 0.000 1.299 27 Q CA 0.886 56.640 55.803 -0.082 0.000 0.826 27 Q CB -2.426 26.281 28.738 -0.051 0.000 1.199 27 Q HN 0.253 nan 8.270 nan 0.000 0.451 28 V N -3.227 116.574 119.914 -0.189 0.000 3.001 28 V HA 0.665 4.786 4.120 0.003 0.000 0.314 28 V C -0.196 175.727 176.094 -0.285 0.000 1.099 28 V CA -0.936 61.225 62.300 -0.232 0.000 0.989 28 V CB 2.316 33.969 31.823 -0.283 0.000 1.040 28 V HN 0.190 nan 8.190 nan 0.000 0.434 29 D N 4.382 124.646 120.400 -0.226 0.000 2.382 29 D HA 0.282 4.923 4.640 0.003 0.000 0.259 29 D C -1.193 174.942 176.300 -0.275 0.000 1.224 29 D CA -1.572 52.311 54.000 -0.195 0.000 0.894 29 D CB 1.498 42.223 40.800 -0.125 0.000 1.127 29 D HN 0.402 nan 8.370 nan 0.000 0.487 30 P HA -0.244 nan 4.420 nan 0.000 0.221 30 P C 0.625 177.821 177.300 -0.172 0.000 1.153 30 P CA 1.122 64.072 63.100 -0.251 0.000 0.858 30 P CB 0.181 31.798 31.700 -0.138 0.000 0.783 31 N N -0.868 117.758 118.700 -0.122 0.000 2.494 31 N HA -0.075 4.666 4.740 0.003 0.000 0.182 31 N C 1.625 177.109 175.510 -0.044 0.000 1.076 31 N CA 0.558 53.570 53.050 -0.064 0.000 0.908 31 N CB -0.436 38.020 38.487 -0.051 0.000 0.967 31 N HN 0.303 nan 8.380 nan 0.000 0.449 32 K N 0.051 120.398 120.400 -0.087 0.000 2.097 32 K HA -0.034 4.287 4.320 0.003 0.000 0.206 32 K C 1.559 178.273 176.600 0.190 0.000 1.049 32 K CA 0.943 57.223 56.287 -0.011 0.000 0.933 32 K CB -0.001 32.453 32.500 -0.078 0.000 0.717 32 K HN 0.162 nan 8.250 nan 0.000 0.442 33 F N 0.678 120.569 119.950 -0.099 0.000 2.147 33 F HA -0.095 4.434 4.527 0.003 0.000 0.291 33 F C 2.170 177.911 175.800 -0.099 0.000 1.093 33 F CA 0.104 58.035 58.000 -0.114 0.000 1.263 33 F CB -0.124 38.807 39.000 -0.115 0.000 1.036 33 F HN -0.082 nan 8.300 nan 0.000 0.481 34 L N 0.169 121.466 121.223 0.123 0.000 2.079 34 L HA -0.222 4.119 4.340 0.003 0.000 0.210 34 L C 1.996 178.868 176.870 0.003 0.000 1.081 34 L CA 1.445 56.301 54.840 0.028 0.000 0.752 34 L CB -0.451 41.609 42.059 0.001 0.000 0.896 34 L HN 0.259 nan 8.230 nan 0.000 0.433 35 I N -1.784 118.793 120.570 0.012 0.000 3.366 35 I HA 0.073 4.245 4.170 0.003 0.000 0.267 35 I C 2.567 178.692 176.117 0.012 0.000 1.149 35 I CA 0.711 62.012 61.300 0.001 0.000 1.436 35 I CB -0.722 37.273 38.000 -0.008 0.000 1.379 35 I HN 0.096 nan 8.210 nan 0.000 0.460 36 G N 2.813 111.624 108.800 0.019 0.000 2.586 36 G HA2 -0.227 3.735 3.960 0.003 0.000 0.218 36 G HA3 -0.227 3.735 3.960 0.003 0.000 0.218 36 G C 1.493 176.410 174.900 0.028 0.000 1.216 36 G CA 1.087 46.199 45.100 0.020 0.000 0.786 36 G HN 0.221 nan 8.290 nan 0.000 0.583 37 I N 0.674 121.247 120.570 0.006 0.000 2.584 37 I HA 0.148 4.320 4.170 0.003 0.000 0.255 37 I C 2.071 178.251 176.117 0.106 0.000 1.145 37 I CA 1.238 62.520 61.300 -0.029 0.000 1.462 37 I CB -1.192 36.663 38.000 -0.241 0.000 1.102 37 I HN 0.467 nan 8.210 nan 0.000 0.433 38 G N 2.110 110.929 108.800 0.031 0.000 2.203 38 G HA2 -0.169 3.793 3.960 0.003 0.000 0.231 38 G HA3 -0.169 3.793 3.960 0.003 0.000 0.231 38 G C -0.102 174.761 174.900 -0.062 0.000 1.058 38 G CA -0.237 44.863 45.100 -0.001 0.000 0.781 38 G HN 0.363 nan 8.290 nan 0.000 0.496 39 Q N -0.953 118.796 119.800 -0.086 0.000 2.347 39 Q HA 0.639 4.981 4.340 0.003 0.000 0.271 39 Q C 0.507 176.420 176.000 -0.146 0.000 1.064 39 Q CA -0.282 55.431 55.803 -0.150 0.000 0.800 39 Q CB 1.859 30.510 28.738 -0.145 0.000 1.304 39 Q HN 0.152 nan 8.270 nan 0.000 0.438 40 T N 0.473 114.883 114.554 -0.240 0.000 3.018 40 T HA 0.171 4.523 4.350 0.003 0.000 0.246 40 T C -0.381 174.256 174.700 -0.105 0.000 1.026 40 T CA 0.507 62.494 62.100 -0.188 0.000 1.081 40 T CB 0.618 69.288 68.868 -0.330 0.000 0.970 40 T HN 0.377 nan 8.240 nan 0.000 0.475 41 E N 0.897 121.018 120.200 -0.132 0.000 2.290 41 E HA 0.429 4.781 4.350 0.003 0.000 0.274 41 E C -1.252 175.322 176.600 -0.043 0.000 0.889 41 E CA -0.349 56.015 56.400 -0.059 0.000 0.760 41 E CB 2.628 32.195 29.700 -0.222 0.000 1.206 41 E HN 0.156 nan 8.360 nan 0.000 0.419 42 M N 2.434 122.037 119.600 0.005 0.000 2.268 42 M HA 0.616 5.097 4.480 0.003 0.000 0.344 42 M C -0.759 175.579 176.300 0.063 0.000 1.106 42 M CA -0.466 54.821 55.300 -0.022 0.000 1.010 42 M CB 1.167 33.697 32.600 -0.117 0.000 1.649 42 M HN 0.680 nan 8.290 nan 0.000 0.443 43 A N 4.254 127.105 122.820 0.052 0.000 2.498 43 A HA 0.497 4.818 4.320 0.003 0.000 0.239 43 A C -0.677 176.954 177.584 0.079 0.000 1.068 43 A CA -0.318 51.763 52.037 0.074 0.000 0.766 43 A CB 0.171 19.184 19.000 0.021 0.000 1.003 43 A HN 0.729 nan 8.150 nan 0.000 0.497 44 V N 2.509 122.473 119.914 0.084 0.000 2.483 44 V HA 0.301 4.422 4.120 0.003 0.000 0.297 44 V C 0.013 176.092 176.094 -0.024 0.000 1.027 44 V CA -0.522 61.830 62.300 0.086 0.000 0.855 44 V CB 1.852 33.729 31.823 0.090 0.000 0.995 44 V HN 0.886 nan 8.190 nan 0.000 0.424 45 S N 7.661 123.327 115.700 -0.056 0.000 2.439 45 S HA 0.419 4.890 4.470 0.003 0.000 0.282 45 S C -2.276 172.345 174.600 0.034 0.000 1.170 45 S CA -0.867 57.290 58.200 -0.072 0.000 1.054 45 S CB 0.891 63.877 63.200 -0.356 0.000 0.956 45 S HN 0.614 nan 8.310 nan 0.000 0.490 46 P HA 0.185 nan 4.420 nan 0.000 0.274 46 P C 0.792 178.315 177.300 0.372 0.000 1.246 46 P CA -0.548 62.681 63.100 0.215 0.000 0.795 46 P CB 0.583 32.394 31.700 0.184 0.000 1.006 47 V N 0.683 120.797 119.914 0.334 0.000 2.759 47 V HA -0.168 3.953 4.120 0.003 0.000 0.256 47 V C 1.924 178.068 176.094 0.083 0.000 1.080 47 V CA 2.024 64.392 62.300 0.114 0.000 1.101 47 V CB -1.442 30.300 31.823 -0.135 0.000 0.698 47 V HN 0.682 nan 8.190 nan 0.000 0.477 48 N N -0.075 118.742 118.700 0.196 0.000 2.383 48 N HA -0.058 4.684 4.740 0.003 0.000 0.192 48 N C 0.379 176.088 175.510 0.332 0.000 1.141 48 N CA 0.270 53.482 53.050 0.269 0.000 0.851 48 N CB 0.049 38.638 38.487 0.170 0.000 0.976 48 N HN 0.383 nan 8.380 nan 0.000 0.465 49 Q N 1.577 121.569 119.800 0.319 0.000 2.401 49 Q HA 0.201 4.543 4.340 0.003 0.000 0.260 49 Q C -0.958 175.280 176.000 0.397 0.000 1.034 49 Q CA -0.442 55.581 55.803 0.366 0.000 0.737 49 Q CB 1.706 30.651 28.738 0.345 0.000 1.227 49 Q HN 0.460 nan 8.270 nan 0.000 0.488 50 D N 0.197 120.813 120.400 0.359 0.000 2.588 50 D HA 0.190 4.832 4.640 0.003 0.000 0.268 50 D C 1.400 177.867 176.300 0.278 0.000 1.176 50 D CA -0.764 53.432 54.000 0.328 0.000 1.080 50 D CB 0.574 41.518 40.800 0.240 0.000 1.186 50 D HN 0.414 nan 8.370 nan 0.000 0.619 51 I N -1.791 118.918 120.570 0.231 0.000 2.454 51 I HA -0.167 4.005 4.170 0.003 0.000 0.254 51 I C 1.530 177.700 176.117 0.088 0.000 1.156 51 I CA 0.794 62.192 61.300 0.164 0.000 1.433 51 I CB -0.321 37.765 38.000 0.144 0.000 1.082 51 I HN 0.116 nan 8.210 nan 0.000 0.432 52 V N 1.844 121.798 119.914 0.065 0.000 2.302 52 V HA -0.215 3.907 4.120 0.003 0.000 0.243 52 V C 3.030 179.009 176.094 -0.192 0.000 1.036 52 V CA 2.151 64.385 62.300 -0.109 0.000 1.020 52 V CB -0.577 31.132 31.823 -0.189 0.000 0.657 52 V HN 0.736 nan 8.190 nan 0.000 0.453 53 S N 0.032 115.704 115.700 -0.046 0.000 2.356 53 S HA -0.264 4.207 4.470 0.003 0.000 0.223 53 S C 2.059 176.655 174.600 -0.006 0.000 1.032 53 S CA 1.912 60.117 58.200 0.007 0.000 1.005 53 S CB -0.602 62.795 63.200 0.328 0.000 0.867 53 S HN 0.453 nan 8.310 nan 0.000 0.449 54 M N 1.536 121.211 119.600 0.125 0.000 2.082 54 M HA -0.083 4.399 4.480 0.003 0.000 0.258 54 M C 2.608 178.945 176.300 0.062 0.000 1.069 54 M CA 1.882 57.299 55.300 0.195 0.000 1.102 54 M CB -1.451 31.339 32.600 0.318 0.000 1.336 54 M HN 0.616 nan 8.290 nan 0.000 0.404 55 G N -0.167 108.636 108.800 0.006 0.000 2.421 55 G HA2 -0.132 3.830 3.960 0.003 0.000 0.216 55 G HA3 -0.132 3.830 3.960 0.003 0.000 0.216 55 G C 1.634 176.443 174.900 -0.152 0.000 1.171 55 G CA 1.096 46.168 45.100 -0.047 0.000 0.775 55 G HN 0.559 nan 8.290 nan 0.000 0.543 56 A N 1.298 123.935 122.820 -0.306 0.000 1.908 56 A HA -0.157 4.165 4.320 0.003 0.000 0.218 56 A C 2.304 179.717 177.584 -0.286 0.000 1.181 56 A CA 2.029 53.761 52.037 -0.508 0.000 0.627 56 A CB -0.527 17.786 19.000 -1.145 0.000 0.818 56 A HN 0.363 nan 8.150 nan 0.000 0.445 57 N N 0.411 118.975 118.700 -0.226 0.000 2.069 57 N HA -0.142 4.600 4.740 0.003 0.000 0.191 57 N C 1.871 177.311 175.510 -0.116 0.000 1.031 57 N CA 1.690 54.590 53.050 -0.250 0.000 0.852 57 N CB -0.608 37.333 38.487 -0.909 0.000 1.018 57 N HN 0.485 nan 8.380 nan 0.000 0.423 58 A N 0.537 123.347 122.820 -0.018 0.000 2.015 58 A HA 0.107 4.428 4.320 0.003 0.000 0.219 58 A C 2.263 179.870 177.584 0.039 0.000 1.163 58 A CA 1.713 53.798 52.037 0.079 0.000 0.646 58 A CB -0.436 18.650 19.000 0.144 0.000 0.806 58 A HN 0.338 nan 8.150 nan 0.000 0.448 59 A N 0.652 123.463 122.820 -0.016 0.000 1.935 59 A HA -0.023 4.299 4.320 0.003 0.000 0.214 59 A C 2.080 179.664 177.584 -0.001 0.000 1.178 59 A CA 1.386 53.410 52.037 -0.022 0.000 0.640 59 A CB -0.356 18.598 19.000 -0.077 0.000 0.825 59 A HN 0.615 nan 8.150 nan 0.000 0.447 60 K N -0.200 120.208 120.400 0.012 0.000 2.209 60 K HA -0.180 4.141 4.320 0.003 0.000 0.204 60 K C 0.323 176.953 176.600 0.050 0.000 1.048 60 K CA 1.726 58.051 56.287 0.063 0.000 0.940 60 K CB -0.349 32.259 32.500 0.181 0.000 0.729 60 K HN 0.266 nan 8.250 nan 0.000 0.451 61 D N 1.246 121.671 120.400 0.043 0.000 2.347 61 D HA -0.005 4.637 4.640 0.003 0.000 0.215 61 D C 1.812 178.135 176.300 0.038 0.000 0.976 61 D CA 0.908 54.930 54.000 0.036 0.000 0.884 61 D CB 0.166 40.983 40.800 0.028 0.000 0.915 61 D HN 0.610 nan 8.370 nan 0.000 0.526 62 I N -1.835 118.760 120.570 0.042 0.000 4.181 62 I HA 0.211 4.383 4.170 0.003 0.000 0.331 62 I C 0.614 176.753 176.117 0.037 0.000 1.312 62 I CA -0.337 60.992 61.300 0.048 0.000 1.146 62 I CB 0.048 38.087 38.000 0.065 0.000 1.074 62 I HN -0.259 nan 8.210 nan 0.000 0.402 63 I N 1.665 122.250 120.570 0.024 0.000 2.331 63 I HA 0.530 4.701 4.170 0.003 0.000 0.292 63 I C 0.565 176.692 176.117 0.017 0.000 0.998 63 I CA -0.398 60.911 61.300 0.016 0.000 1.267 63 I CB 1.250 39.249 38.000 -0.002 0.000 1.386 63 I HN 0.075 nan 8.210 nan 0.000 0.476 64 T N 0.253 114.818 114.554 0.020 0.000 2.849 64 T HA 0.282 4.634 4.350 0.003 0.000 0.276 64 T C 0.653 175.360 174.700 0.011 0.000 0.971 64 T CA -0.418 61.693 62.100 0.018 0.000 0.949 64 T CB 1.273 70.155 68.868 0.024 0.000 1.093 64 T HN 0.599 nan 8.240 nan 0.000 0.545 65 D N -0.060 120.346 120.400 0.009 0.000 2.178 65 D HA -0.041 4.601 4.640 0.003 0.000 0.201 65 D C 1.935 178.241 176.300 0.010 0.000 0.980 65 D CA 0.945 54.948 54.000 0.005 0.000 0.842 65 D CB -0.187 40.616 40.800 0.004 0.000 0.948 65 D HN 0.579 nan 8.370 nan 0.000 0.472 66 E N 0.907 121.117 120.200 0.016 0.000 2.031 66 E HA -0.132 4.219 4.350 0.003 0.000 0.193 66 E C 1.559 178.174 176.600 0.024 0.000 0.994 66 E CA 0.929 57.342 56.400 0.021 0.000 0.800 66 E CB -0.325 29.390 29.700 0.024 0.000 0.752 66 E HN 0.241 nan 8.360 nan 0.000 0.447 67 D N 0.327 120.741 120.400 0.023 0.000 2.158 67 D HA -0.185 4.456 4.640 0.003 0.000 0.197 67 D C 1.711 178.022 176.300 0.019 0.000 0.995 67 D CA 1.106 55.121 54.000 0.025 0.000 0.846 67 D CB -0.177 40.635 40.800 0.021 0.000 0.941 67 D HN 0.200 nan 8.370 nan 0.000 0.456 68 K N 0.393 120.795 120.400 0.004 0.000 2.209 68 K HA -0.080 4.242 4.320 0.003 0.000 0.204 68 K C 2.045 178.650 176.600 0.008 0.000 1.048 68 K CA 0.803 57.082 56.287 -0.013 0.000 0.940 68 K CB 0.117 32.597 32.500 -0.032 0.000 0.729 68 K HN 0.089 nan 8.250 nan 0.000 0.451 69 K N 0.261 120.675 120.400 0.024 0.000 2.243 69 K HA -0.046 4.276 4.320 0.003 0.000 0.201 69 K C 1.636 178.275 176.600 0.064 0.000 1.051 69 K CA 0.900 57.214 56.287 0.044 0.000 0.970 69 K CB 0.232 32.755 32.500 0.039 0.000 0.755 69 K HN -0.053 nan 8.250 nan 0.000 0.465 70 K N 0.323 120.758 120.400 0.059 0.000 2.323 70 K HA 0.168 4.489 4.320 0.003 0.000 0.197 70 K C 0.237 176.893 176.600 0.093 0.000 1.043 70 K CA 0.084 56.413 56.287 0.071 0.000 0.997 70 K CB 0.458 32.993 32.500 0.059 0.000 0.807 70 K HN -0.022 nan 8.250 nan 0.000 0.497 71 I N 0.862 121.482 120.570 0.082 0.000 2.517 71 I HA -0.023 4.148 4.170 0.003 0.000 0.285 71 I C 1.211 177.399 176.117 0.118 0.000 1.106 71 I CA 0.050 61.401 61.300 0.086 0.000 1.402 71 I CB 1.372 39.402 38.000 0.050 0.000 1.399 71 I HN 0.228 nan 8.210 nan 0.000 0.535 72 G N 7.086 115.971 108.800 0.142 0.000 2.850 72 G HA2 0.320 4.281 3.960 0.003 0.000 0.211 72 G HA3 0.320 4.281 3.960 0.003 0.000 0.211 72 G C 0.421 175.345 174.900 0.040 0.000 1.124 72 G CA -0.080 45.125 45.100 0.176 0.000 0.769 72 G HN 0.458 nan 8.290 nan 0.000 0.535 73 M N 0.909 120.469 119.600 -0.066 0.000 2.378 73 M HA 0.402 4.884 4.480 0.003 0.000 0.289 73 M C -1.719 174.499 176.300 -0.137 0.000 1.136 73 M CA -0.606 54.597 55.300 -0.162 0.000 0.917 73 M CB 3.205 35.592 32.600 -0.355 0.000 1.669 73 M HN -0.267 nan 8.290 nan 0.000 0.461 74 V N 4.333 124.159 119.914 -0.146 0.000 2.357 74 V HA 0.555 4.676 4.120 0.003 0.000 0.284 74 V C -0.393 175.506 176.094 -0.325 0.000 1.018 74 V CA -0.465 61.739 62.300 -0.160 0.000 0.841 74 V CB 1.499 33.292 31.823 -0.050 0.000 0.991 74 V HN 0.699 nan 8.190 nan 0.000 0.437 75 I N 4.960 125.305 120.570 -0.374 0.000 2.406 75 I HA 0.501 4.672 4.170 0.003 0.000 0.290 75 I C -0.592 175.324 176.117 -0.334 0.000 0.999 75 I CA -0.875 60.093 61.300 -0.552 0.000 1.124 75 I CB 2.093 39.745 38.000 -0.580 0.000 1.289 75 I HN 0.253 nan 8.210 nan 0.000 0.441 76 V N 5.536 125.278 119.914 -0.287 0.000 2.370 76 V HA 0.523 4.644 4.120 0.003 0.000 0.283 76 V C 0.378 176.405 176.094 -0.112 0.000 1.023 76 V CA -0.511 61.695 62.300 -0.156 0.000 0.857 76 V CB 1.587 33.350 31.823 -0.100 0.000 0.985 76 V HN 0.843 nan 8.190 nan 0.000 0.443 77 A N 3.985 126.754 122.820 -0.085 0.000 2.252 77 A HA 0.771 5.092 4.320 0.003 0.000 0.309 77 A C 0.041 177.635 177.584 0.017 0.000 1.285 77 A CA -0.203 51.808 52.037 -0.043 0.000 0.900 77 A CB 0.905 19.869 19.000 -0.060 0.000 1.157 77 A HN 0.791 nan 8.150 nan 0.000 0.536 78 T N 0.963 115.541 114.554 0.039 0.000 2.889 78 T HA 0.486 4.837 4.350 0.003 0.000 0.315 78 T C -0.387 174.365 174.700 0.086 0.000 1.291 78 T CA -0.096 62.056 62.100 0.087 0.000 1.028 78 T CB 1.241 70.164 68.868 0.092 0.000 1.235 78 T HN 0.732 nan 8.240 nan 0.000 0.491 79 E N 1.184 121.457 120.200 0.122 0.000 2.812 79 E HA 0.383 4.734 4.350 0.003 0.000 0.211 79 E C -0.168 176.532 176.600 0.167 0.000 0.986 79 E CA -0.526 55.934 56.400 0.101 0.000 1.119 79 E CB 0.603 30.310 29.700 0.012 0.000 1.046 79 E HN 0.234 nan 8.360 nan 0.000 0.474 80 S N 1.000 116.814 115.700 0.189 0.000 2.661 80 S HA 0.432 4.904 4.470 0.003 0.000 0.245 80 S C 0.256 174.947 174.600 0.152 0.000 1.117 80 S CA -0.378 57.942 58.200 0.201 0.000 1.091 80 S CB 0.766 64.113 63.200 0.245 0.000 0.887 80 S HN 0.475 nan 8.310 nan 0.000 0.491 81 A N 1.433 124.323 122.820 0.117 0.000 2.511 81 A HA 0.320 4.642 4.320 0.003 0.000 0.242 81 A C 1.444 179.079 177.584 0.085 0.000 1.069 81 A CA -0.219 51.873 52.037 0.092 0.000 0.763 81 A CB 0.096 19.140 19.000 0.074 0.000 1.001 81 A HN 0.772 nan 8.150 nan 0.000 0.498 82 V N -0.797 119.165 119.914 0.080 0.000 3.406 82 V HA 0.176 4.298 4.120 0.003 0.000 0.263 82 V C 0.394 176.519 176.094 0.051 0.000 1.172 82 V CA 1.200 63.538 62.300 0.063 0.000 1.140 82 V CB -0.479 31.386 31.823 0.070 0.000 0.784 82 V HN 0.754 nan 8.190 nan 0.000 0.467 83 D N -0.687 119.745 120.400 0.053 0.000 2.819 83 D HA 0.645 5.286 4.640 0.003 0.000 0.232 83 D C 0.522 176.848 176.300 0.043 0.000 1.160 83 D CA 0.226 54.252 54.000 0.044 0.000 0.858 83 D CB 2.710 43.537 40.800 0.045 0.000 1.610 83 D HN 0.110 nan 8.370 nan 0.000 0.481 84 A N 1.780 124.623 122.820 0.038 0.000 2.169 84 A HA 0.326 4.648 4.320 0.003 0.000 0.212 84 A C 1.171 178.776 177.584 0.034 0.000 1.153 84 A CA 1.464 53.523 52.037 0.037 0.000 0.756 84 A CB 0.196 19.215 19.000 0.033 0.000 0.813 84 A HN 0.511 nan 8.150 nan 0.000 0.471 85 A N -0.729 122.111 122.820 0.032 0.000 1.971 85 A HA 0.337 4.658 4.320 0.003 0.000 0.200 85 A C 1.015 178.618 177.584 0.031 0.000 1.658 85 A CA 0.343 52.398 52.037 0.029 0.000 0.962 85 A CB -0.030 18.984 19.000 0.023 0.000 1.053 85 A HN 0.235 nan 8.150 nan 0.000 0.533 86 K N 1.760 122.180 120.400 0.032 0.000 2.310 86 K HA 0.504 4.825 4.320 0.003 0.000 0.290 86 K C -0.090 176.531 176.600 0.034 0.000 1.077 86 K CA -0.042 56.264 56.287 0.031 0.000 0.922 86 K CB 0.513 33.032 32.500 0.031 0.000 1.057 86 K HN 0.363 nan 8.250 nan 0.000 0.479 87 A N 4.061 126.902 122.820 0.034 0.000 2.524 87 A HA 0.172 4.493 4.320 0.003 0.000 0.250 87 A C 1.349 178.941 177.584 0.013 0.000 1.078 87 A CA 0.628 52.684 52.037 0.032 0.000 0.761 87 A CB 0.253 19.280 19.000 0.045 0.000 1.012 87 A HN 0.999 nan 8.150 nan 0.000 0.500 88 A N 3.011 125.838 122.820 0.011 0.000 2.042 88 A HA -0.026 4.296 4.320 0.003 0.000 0.222 88 A C 2.326 179.883 177.584 -0.044 0.000 1.167 88 A CA 2.555 54.587 52.037 -0.009 0.000 0.649 88 A CB -0.777 18.223 19.000 -0.000 0.000 0.809 88 A HN 1.760 nan 8.150 nan 0.000 0.457 89 A N -0.731 122.059 122.820 -0.050 0.000 1.930 89 A HA 0.048 4.370 4.320 0.003 0.000 0.217 89 A C 2.199 179.761 177.584 -0.036 0.000 1.175 89 A CA 1.644 53.638 52.037 -0.072 0.000 0.627 89 A CB -0.778 18.153 19.000 -0.114 0.000 0.815 89 A HN 0.423 nan 8.150 nan 0.000 0.443 90 V N 0.120 120.018 119.914 -0.027 0.000 2.295 90 V HA -0.348 3.773 4.120 0.003 0.000 0.246 90 V C 2.637 178.737 176.094 0.010 0.000 1.049 90 V CA 2.339 64.631 62.300 -0.014 0.000 1.024 90 V CB -1.081 30.732 31.823 -0.015 0.000 0.648 90 V HN 0.678 nan 8.190 nan 0.000 0.447 91 Q N -0.280 119.507 119.800 -0.023 0.000 2.050 91 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 91 Q C 2.234 178.150 176.000 -0.139 0.000 0.980 91 Q CA 1.882 57.648 55.803 -0.062 0.000 0.840 91 Q CB -0.311 28.386 28.738 -0.067 0.000 0.898 91 Q HN 0.569 nan 8.270 nan 0.000 0.424 92 I N 0.318 120.792 120.570 -0.159 0.000 2.286 92 I HA -0.283 3.889 4.170 0.003 0.000 0.248 92 I C 2.613 178.635 176.117 -0.158 0.000 1.115 92 I CA 1.061 62.224 61.300 -0.228 0.000 1.392 92 I CB -0.493 37.382 38.000 -0.208 0.000 1.065 92 I HN 0.376 nan 8.210 nan 0.000 0.418 93 H N 1.422 120.401 119.070 -0.151 0.000 2.352 93 H HA -0.232 4.326 4.556 0.003 0.000 0.299 93 H C 1.956 177.223 175.328 -0.103 0.000 1.097 93 H CA 2.346 58.326 56.048 -0.115 0.000 1.311 93 H CB -0.132 29.576 29.762 -0.090 0.000 1.377 93 H HN 0.462 nan 8.280 nan 0.000 0.504 94 N N -0.128 118.553 118.700 -0.031 0.000 2.080 94 N HA -0.113 4.628 4.740 0.003 0.000 0.189 94 N C 2.393 177.840 175.510 -0.105 0.000 1.036 94 N CA 0.964 53.980 53.050 -0.057 0.000 0.846 94 N CB 0.015 38.504 38.487 0.004 0.000 1.015 94 N HN 0.234 nan 8.380 nan 0.000 0.423 95 L N 0.633 121.768 121.223 -0.146 0.000 2.081 95 L HA -0.176 4.166 4.340 0.003 0.000 0.212 95 L C 1.913 178.738 176.870 -0.074 0.000 1.080 95 L CA 1.005 55.764 54.840 -0.135 0.000 0.754 95 L CB -0.292 41.484 42.059 -0.472 0.000 0.893 95 L HN 0.347 nan 8.230 nan 0.000 0.433 96 L N -0.702 120.413 121.223 -0.181 0.000 2.591 96 L HA 0.168 4.509 4.340 0.003 0.000 0.228 96 L C 1.330 178.126 176.870 -0.124 0.000 1.133 96 L CA 0.320 55.086 54.840 -0.123 0.000 0.880 96 L CB -0.352 41.603 42.059 -0.174 0.000 1.033 96 L HN 0.425 nan 8.230 nan 0.000 0.450 97 G N 1.545 110.242 108.800 -0.171 0.000 2.273 97 G HA2 -0.297 3.665 3.960 0.003 0.000 0.280 97 G HA3 -0.297 3.665 3.960 0.003 0.000 0.280 97 G C 0.161 174.929 174.900 -0.221 0.000 1.047 97 G CA -0.005 44.993 45.100 -0.171 0.000 0.869 97 G HN 0.308 nan 8.290 nan 0.000 0.502 98 I N 0.419 120.752 120.570 -0.395 0.000 2.575 98 I HA 0.262 4.433 4.170 0.003 0.000 0.285 98 I C 1.221 177.167 176.117 -0.285 0.000 1.085 98 I CA -0.757 60.345 61.300 -0.331 0.000 1.403 98 I CB 0.847 38.629 38.000 -0.364 0.000 1.409 98 I HN 0.524 nan 8.210 nan 0.000 0.557 99 Q N 8.707 128.471 119.800 -0.061 0.000 2.354 99 Q HA -0.011 4.331 4.340 0.003 0.000 0.310 99 Q C -2.146 173.916 176.000 0.104 0.000 1.104 99 Q CA -0.464 55.347 55.803 0.013 0.000 0.968 99 Q CB -0.307 28.468 28.738 0.063 0.000 1.251 99 Q HN 0.353 nan 8.270 nan 0.000 0.411 100 P HA -0.081 nan 4.420 nan 0.000 0.225 100 P C -0.565 176.565 177.300 -0.283 0.000 1.156 100 P CA 0.886 63.869 63.100 -0.195 0.000 0.787 100 P CB 0.163 31.550 31.700 -0.521 0.000 0.802 101 F N 1.266 121.264 119.950 0.078 0.000 2.605 101 F HA 0.482 5.010 4.527 0.003 0.000 0.352 101 F C 0.886 176.716 175.800 0.051 0.000 1.236 101 F CA -0.536 57.493 58.000 0.048 0.000 1.267 101 F CB -0.014 39.016 39.000 0.049 0.000 1.632 101 F HN -0.046 nan 8.300 nan 0.000 0.639 102 A N 2.227 125.122 122.820 0.126 0.000 2.589 102 A HA 0.680 5.001 4.320 0.003 0.000 0.296 102 A C -0.720 176.847 177.584 -0.028 0.000 1.062 102 A CA -1.087 50.985 52.037 0.060 0.000 0.686 102 A CB 1.347 20.388 19.000 0.068 0.000 1.282 102 A HN 0.499 nan 8.150 nan 0.000 0.404 103 R N 0.203 120.701 120.500 -0.003 0.000 2.390 103 R HA 0.516 4.857 4.340 0.003 0.000 0.291 103 R C -1.027 175.281 176.300 0.013 0.000 1.070 103 R CA -0.108 56.019 56.100 0.045 0.000 1.014 103 R CB 0.837 31.217 30.300 0.135 0.000 1.007 103 R HN 0.629 nan 8.270 nan 0.000 0.466 104 C N 4.054 123.370 119.300 0.028 0.000 2.408 104 C HA 0.733 5.195 4.460 0.003 0.000 0.321 104 C C -0.708 174.373 174.990 0.152 0.000 1.245 104 C CA -0.785 58.218 59.018 -0.025 0.000 1.523 104 C CB -0.043 27.630 27.740 -0.113 0.000 2.178 104 C HN 0.896 nan 8.230 nan 0.000 0.488 105 F N -0.141 119.762 119.950 -0.079 0.000 2.741 105 F HA 0.649 5.177 4.527 0.003 0.000 0.311 105 F C -0.882 174.889 175.800 -0.050 0.000 1.149 105 F CA -1.022 56.942 58.000 -0.059 0.000 0.930 105 F CB 0.721 39.686 39.000 -0.059 0.000 1.312 105 F HN 0.423 nan 8.300 nan 0.000 0.450 106 E N 1.766 122.048 120.200 0.136 0.000 2.283 106 E HA 0.588 4.939 4.350 0.003 0.000 0.271 106 E C -1.113 175.575 176.600 0.146 0.000 1.031 106 E CA -0.952 55.480 56.400 0.054 0.000 0.868 106 E CB 1.893 31.623 29.700 0.050 0.000 1.094 106 E HN 0.577 nan 8.360 nan 0.000 0.401 107 M N 1.938 121.568 119.600 0.049 0.000 2.465 107 M HA 0.339 4.821 4.480 0.003 0.000 0.316 107 M C -0.567 175.754 176.300 0.036 0.000 1.121 107 M CA -0.633 54.707 55.300 0.066 0.000 0.934 107 M CB 1.970 34.588 32.600 0.031 0.000 1.692 107 M HN 0.123 nan 8.290 nan 0.000 0.444 108 K N 2.690 123.119 120.400 0.049 0.000 2.578 108 K HA 0.361 4.683 4.320 0.003 0.000 0.250 108 K C -1.562 175.068 176.600 0.050 0.000 0.955 108 K CA -0.123 56.190 56.287 0.044 0.000 0.825 108 K CB 1.477 34.008 32.500 0.051 0.000 1.151 108 K HN 0.623 nan 8.250 nan 0.000 0.432 109 E N 3.709 123.936 120.200 0.045 0.000 2.956 109 E HA 0.266 4.617 4.350 0.003 0.000 0.353 109 E C -0.853 175.739 176.600 -0.014 0.000 1.131 109 E CA 0.316 56.743 56.400 0.046 0.000 0.851 109 E CB 0.386 30.186 29.700 0.166 0.000 1.500 109 E HN 0.916 nan 8.360 nan 0.000 0.384 113 A N 1.435 124.162 122.820 -0.155 0.000 2.131 113 A HA 0.108 4.430 4.320 0.003 0.000 0.220 113 A C 2.085 179.531 177.584 -0.230 0.000 1.158 113 A CA 1.971 53.871 52.037 -0.228 0.000 0.665 113 A CB -1.046 17.910 19.000 -0.074 0.000 0.795 113 A HN 0.812 nan 8.150 nan 0.000 0.460 114 A N -1.207 121.528 122.820 -0.143 0.000 2.016 114 A HA 0.044 4.365 4.320 0.003 0.000 0.217 114 A C 2.197 179.638 177.584 -0.238 0.000 1.162 114 A CA 1.838 53.773 52.037 -0.170 0.000 0.662 114 A CB -0.861 18.064 19.000 -0.125 0.000 0.812 114 A HN 0.407 nan 8.150 nan 0.000 0.450 115 T N 1.155 115.606 114.554 -0.172 0.000 2.622 115 T HA -0.099 4.253 4.350 0.003 0.000 0.266 115 T C -0.191 174.329 174.700 -0.300 0.000 1.047 115 T CA 1.883 63.876 62.100 -0.179 0.000 1.159 115 T CB -1.099 67.673 68.868 -0.161 0.000 0.863 115 T HN 0.456 nan 8.240 nan 0.000 0.422 116 P HA 0.023 nan 4.420 nan 0.000 0.217 116 P C 1.506 178.705 177.300 -0.168 0.000 1.150 116 P CA 1.415 64.373 63.100 -0.237 0.000 0.832 116 P CB -0.291 31.282 31.700 -0.212 0.000 0.787 117 A N 1.457 124.161 122.820 -0.193 0.000 1.881 117 A HA -0.243 4.078 4.320 0.003 0.000 0.219 117 A C 2.324 179.795 177.584 -0.188 0.000 1.215 117 A CA 2.810 54.736 52.037 -0.185 0.000 0.648 117 A CB -1.851 17.017 19.000 -0.220 0.000 0.832 117 A HN 0.379 nan 8.150 nan 0.000 0.455 118 I N -3.868 116.562 120.570 -0.233 0.000 2.439 118 I HA -0.166 4.006 4.170 0.003 0.000 0.251 118 I C 2.126 178.131 176.117 -0.186 0.000 1.139 118 I CA 1.527 62.695 61.300 -0.221 0.000 1.438 118 I CB -0.533 37.301 38.000 -0.277 0.000 1.085 118 I HN 0.193 nan 8.210 nan 0.000 0.427 119 Q N 1.644 121.323 119.800 -0.202 0.000 2.083 119 Q HA 0.005 4.347 4.340 0.003 0.000 0.198 119 Q C 2.426 178.377 176.000 -0.082 0.000 0.969 119 Q CA 1.492 57.193 55.803 -0.171 0.000 0.838 119 Q CB -0.290 28.342 28.738 -0.177 0.000 0.900 119 Q HN 0.609 nan 8.270 nan 0.000 0.436 120 L N 0.122 121.310 121.223 -0.058 0.000 2.217 120 L HA -0.069 4.272 4.340 0.003 0.000 0.211 120 L C 2.433 179.320 176.870 0.029 0.000 1.107 120 L CA 0.741 55.582 54.840 0.002 0.000 0.783 120 L CB -0.592 41.481 42.059 0.024 0.000 0.919 120 L HN 0.078 nan 8.230 nan 0.000 0.442 121 A N 0.625 123.431 122.820 -0.023 0.000 1.877 121 A HA -0.259 4.063 4.320 0.003 0.000 0.216 121 A C 2.416 180.033 177.584 0.056 0.000 1.186 121 A CA 2.009 54.051 52.037 0.008 0.000 0.620 121 A CB -0.486 18.477 19.000 -0.062 0.000 0.822 121 A HN 0.348 nan 8.150 nan 0.000 0.443 122 K N -0.428 119.960 120.400 -0.021 0.000 2.034 122 K HA -0.270 4.051 4.320 0.003 0.000 0.214 122 K C 1.348 177.947 176.600 -0.001 0.000 1.051 122 K CA 2.096 58.358 56.287 -0.042 0.000 0.931 122 K CB -0.396 32.056 32.500 -0.079 0.000 0.715 122 K HN 0.378 nan 8.250 nan 0.000 0.446 123 D N -0.482 119.934 120.400 0.026 0.000 2.178 123 D HA -0.172 4.469 4.640 0.003 0.000 0.201 123 D C 1.677 178.031 176.300 0.089 0.000 0.980 123 D CA 0.958 54.985 54.000 0.045 0.000 0.842 123 D CB -0.267 40.562 40.800 0.048 0.000 0.948 123 D HN 0.408 nan 8.370 nan 0.000 0.472 124 Y N 0.966 121.264 120.300 -0.002 0.000 2.314 124 Y HA -0.021 4.531 4.550 0.003 0.000 0.293 124 Y C 1.859 177.779 175.900 0.033 0.000 1.129 124 Y CA 0.987 59.099 58.100 0.020 0.000 1.201 124 Y CB -0.124 38.354 38.460 0.029 0.000 0.999 124 Y HN -0.117 nan 8.280 nan 0.000 0.541 125 L N -0.038 121.214 121.223 0.047 0.000 2.554 125 L HA 0.077 4.418 4.340 0.003 0.000 0.226 125 L C 2.609 179.522 176.870 0.073 0.000 1.137 125 L CA 0.484 55.329 54.840 0.009 0.000 0.863 125 L CB -0.695 41.398 42.059 0.056 0.000 0.985 125 L HN 0.297 nan 8.230 nan 0.000 0.451 126 A N 0.714 123.535 122.820 0.003 0.000 1.903 126 A HA -0.264 4.058 4.320 0.003 0.000 0.219 126 A C 2.297 179.919 177.584 0.064 0.000 1.191 126 A CA 2.614 54.675 52.037 0.040 0.000 0.638 126 A CB -0.853 18.151 19.000 0.007 0.000 0.823 126 A HN 0.476 nan 8.150 nan 0.000 0.451 127 T N -3.864 110.679 114.554 -0.019 0.000 3.105 127 T HA 0.322 4.674 4.350 0.003 0.000 0.253 127 T C 0.567 175.213 174.700 -0.089 0.000 1.047 127 T CA -0.296 61.775 62.100 -0.048 0.000 0.944 127 T CB -0.044 68.785 68.868 -0.064 0.000 1.016 127 T HN 0.377 nan 8.240 nan 0.000 0.544 128 R N 1.874 122.319 120.500 -0.093 0.000 2.724 128 R HA 0.273 4.615 4.340 0.003 0.000 0.284 128 R C -2.185 174.070 176.300 -0.076 0.000 1.481 128 R CA -1.682 54.342 56.100 -0.127 0.000 1.652 128 R CB 0.938 31.063 30.300 -0.292 0.000 1.175 128 R HN 0.208 nan 8.270 nan 0.000 0.613 129 P HA -0.074 nan 4.420 nan 0.000 0.226 129 P C -0.045 177.013 177.300 -0.403 0.000 1.153 129 P CA 0.990 63.719 63.100 -0.618 0.000 0.777 129 P CB 0.253 31.676 31.700 -0.461 0.000 0.794 130 N N -0.537 118.071 118.700 -0.154 0.000 2.273 130 N HA 0.103 4.844 4.740 0.003 0.000 0.231 130 N C 0.140 175.663 175.510 0.023 0.000 1.134 130 N CA -0.131 52.887 53.050 -0.053 0.000 0.856 130 N CB 0.342 38.806 38.487 -0.039 0.000 1.068 130 N HN 0.242 nan 8.380 nan 0.000 0.510 131 E N 0.450 120.690 120.200 0.067 0.000 2.232 131 E HA 0.424 4.775 4.350 0.003 0.000 0.264 131 E C -0.434 176.263 176.600 0.163 0.000 0.973 131 E CA -0.583 55.893 56.400 0.125 0.000 0.849 131 E CB 1.692 31.490 29.700 0.164 0.000 1.198 131 E HN -0.003 nan 8.360 nan 0.000 0.407 132 K N 0.284 120.773 120.400 0.149 0.000 2.395 132 K HA 0.598 4.920 4.320 0.003 0.000 0.247 132 K C -1.367 175.300 176.600 0.112 0.000 0.973 132 K CA -0.802 55.556 56.287 0.119 0.000 0.828 132 K CB 2.349 34.895 32.500 0.078 0.000 1.272 132 K HN 0.128 nan 8.250 nan 0.000 0.439 133 V N 2.246 122.195 119.914 0.060 0.000 2.656 133 V HA 0.346 4.468 4.120 0.003 0.000 0.307 133 V C -1.282 174.788 176.094 -0.040 0.000 1.051 133 V CA -0.952 61.347 62.300 -0.003 0.000 0.893 133 V CB 1.756 33.560 31.823 -0.032 0.000 0.999 133 V HN 0.497 nan 8.190 nan 0.000 0.426 134 L N 6.379 127.562 121.223 -0.066 0.000 2.280 134 L HA 0.679 5.020 4.340 0.003 0.000 0.287 134 L C -0.562 176.233 176.870 -0.126 0.000 1.023 134 L CA 0.053 54.847 54.840 -0.076 0.000 0.819 134 L CB 1.461 43.484 42.059 -0.061 0.000 1.212 134 L HN 0.434 nan 8.230 nan 0.000 0.420 135 V N 6.987 126.821 119.914 -0.134 0.000 2.417 135 V HA 0.499 4.620 4.120 0.003 0.000 0.291 135 V C 0.078 176.091 176.094 -0.136 0.000 1.024 135 V CA -0.433 61.764 62.300 -0.171 0.000 0.861 135 V CB 1.680 33.380 31.823 -0.206 0.000 0.985 135 V HN 0.610 nan 8.190 nan 0.000 0.436 136 I N 3.933 124.428 120.570 -0.125 0.000 2.406 136 I HA 0.667 4.838 4.170 0.003 0.000 0.290 136 I C 0.315 176.399 176.117 -0.056 0.000 0.999 136 I CA -0.586 60.668 61.300 -0.077 0.000 1.124 136 I CB 1.913 39.872 38.000 -0.069 0.000 1.289 136 I HN 0.661 nan 8.210 nan 0.000 0.441 137 A N 4.252 127.066 122.820 -0.011 0.000 2.260 137 A HA 0.695 5.016 4.320 0.003 0.000 0.308 137 A C -0.211 177.421 177.584 0.081 0.000 1.254 137 A CA -0.307 51.754 52.037 0.040 0.000 0.874 137 A CB 0.924 19.976 19.000 0.086 0.000 1.153 137 A HN 0.631 nan 8.150 nan 0.000 0.527 138 T N 2.044 116.652 114.554 0.090 0.000 3.071 138 T HA 0.567 4.919 4.350 0.003 0.000 0.311 138 T C -1.877 172.908 174.700 0.141 0.000 1.042 138 T CA -0.473 61.695 62.100 0.113 0.000 1.028 138 T CB 0.853 69.774 68.868 0.088 0.000 1.068 138 T HN 0.705 nan 8.240 nan 0.000 0.451 139 D N 1.649 122.138 120.400 0.149 0.000 2.623 139 D HA 0.446 5.088 4.640 0.003 0.000 0.241 139 D C -1.049 175.302 176.300 0.085 0.000 1.241 139 D CA -0.188 53.919 54.000 0.179 0.000 0.788 139 D CB 2.472 43.441 40.800 0.282 0.000 1.413 139 D HN 0.642 nan 8.370 nan 0.000 0.429 140 T N -1.370 113.226 114.554 0.070 0.000 2.892 140 T HA 0.713 5.065 4.350 0.003 0.000 0.311 140 T C -0.286 174.316 174.700 -0.163 0.000 1.033 140 T CA -0.838 61.229 62.100 -0.056 0.000 0.991 140 T CB 1.251 70.096 68.868 -0.038 0.000 0.981 140 T HN 0.383 nan 8.240 nan 0.000 0.457 141 A N 4.492 127.066 122.820 -0.410 0.000 2.437 141 A HA 0.578 4.900 4.320 0.003 0.000 0.303 141 A C 0.394 177.938 177.584 -0.065 0.000 1.324 141 A CA -0.731 50.977 52.037 -0.548 0.000 0.983 141 A CB -0.072 18.460 19.000 -0.780 0.000 1.142 141 A HN 0.827 nan 8.150 nan 0.000 0.541 142 R N 2.590 123.120 120.500 0.050 0.000 2.371 142 R HA 0.370 4.712 4.340 0.003 0.000 0.312 142 R C -0.957 175.484 176.300 0.235 0.000 0.980 142 R CA -0.285 55.987 56.100 0.287 0.000 0.867 142 R CB 0.887 31.370 30.300 0.304 0.000 1.163 142 R HN 0.787 nan 8.270 nan 0.000 0.492 143 Y N 0.988 121.395 120.300 0.179 0.000 2.509 143 Y HA 0.285 4.837 4.550 0.003 0.000 0.270 143 Y C 1.359 177.027 175.900 -0.387 0.000 1.103 143 Y CA 0.625 58.740 58.100 0.026 0.000 1.278 143 Y CB 1.090 39.566 38.460 0.027 0.000 1.087 143 Y HN 0.850 nan 8.280 nan 0.000 0.542 144 G N 0.134 108.699 108.800 -0.392 0.000 2.484 144 G HA2 -0.090 3.871 3.960 0.003 0.000 0.685 144 G HA3 -0.090 3.871 3.960 0.003 0.000 0.685 144 G C -1.187 173.380 174.900 -0.556 0.000 1.294 144 G CA -1.155 43.482 45.100 -0.772 0.000 0.879 144 G HN 0.040 nan 8.290 nan 0.000 0.646 145 L N 1.350 122.245 121.223 -0.547 0.000 2.462 145 L HA 0.202 4.543 4.340 0.003 0.000 0.272 145 L C 1.255 178.020 176.870 -0.174 0.000 1.166 145 L CA 0.662 55.283 54.840 -0.363 0.000 0.880 145 L CB 0.201 42.089 42.059 -0.284 0.000 1.142 145 L HN 0.914 nan 8.230 nan 0.000 0.473 146 N N -0.552 118.080 118.700 -0.113 0.000 2.878 146 N HA -0.190 4.552 4.740 0.003 0.000 0.247 146 N C -0.089 175.382 175.510 -0.064 0.000 1.021 146 N CA 0.980 53.993 53.050 -0.061 0.000 0.873 146 N CB -0.989 37.475 38.487 -0.038 0.000 1.128 146 N HN 0.786 nan 8.380 nan 0.000 0.571 147 S N -1.412 114.232 115.700 -0.093 0.000 2.645 147 S HA 0.573 5.045 4.470 0.003 0.000 0.266 147 S C 1.780 176.326 174.600 -0.090 0.000 1.258 147 S CA -0.364 57.794 58.200 -0.070 0.000 0.990 147 S CB 1.478 64.647 63.200 -0.052 0.000 0.967 147 S HN 0.280 nan 8.310 nan 0.000 0.556 148 G N 0.492 109.242 108.800 -0.085 0.000 2.440 148 G HA2 -0.015 3.946 3.960 0.003 0.000 0.218 148 G HA3 -0.015 3.946 3.960 0.003 0.000 0.218 148 G C 1.306 176.049 174.900 -0.261 0.000 1.154 148 G CA 0.550 45.573 45.100 -0.128 0.000 0.767 148 G HN 0.962 nan 8.290 nan 0.000 0.552 149 G N 0.167 108.745 108.800 -0.370 0.000 2.443 149 G HA2 -0.112 3.849 3.960 0.003 0.000 0.219 149 G HA3 -0.112 3.849 3.960 0.003 0.000 0.219 149 G C 1.352 175.883 174.900 -0.616 0.000 1.131 149 G CA 1.052 45.608 45.100 -0.906 0.000 0.775 149 G HN 0.538 nan 8.290 nan 0.000 0.547 150 E N 0.925 120.962 120.200 -0.271 0.000 2.149 150 E HA -0.231 4.120 4.350 0.003 0.000 0.215 150 E C -0.246 176.181 176.600 -0.288 0.000 1.055 150 E CA 1.903 58.193 56.400 -0.184 0.000 0.870 150 E CB -0.462 29.147 29.700 -0.152 0.000 0.764 150 E HN 0.369 nan 8.360 nan 0.000 0.463 151 P HA -0.104 nan 4.420 nan 0.000 0.228 151 P C 0.785 177.794 177.300 -0.486 0.000 1.151 151 P CA 1.811 64.482 63.100 -0.715 0.000 0.770 151 P CB -0.086 30.926 31.700 -1.147 0.000 0.786 152 T N -6.162 108.185 114.554 -0.344 0.000 3.054 152 T HA 0.158 4.510 4.350 0.003 0.000 0.255 152 T C 0.711 175.420 174.700 0.015 0.000 1.035 152 T CA -0.326 61.669 62.100 -0.175 0.000 0.941 152 T CB -0.548 68.233 68.868 -0.146 0.000 1.026 152 T HN 0.059 nan 8.240 nan 0.000 0.533 153 Q N 0.808 120.638 119.800 0.050 0.000 2.369 153 Q HA 0.478 4.820 4.340 0.003 0.000 0.295 153 Q C 0.366 176.375 176.000 0.014 0.000 1.075 153 Q CA 0.636 56.513 55.803 0.124 0.000 0.941 153 Q CB 0.423 29.254 28.738 0.154 0.000 1.260 153 Q HN 0.669 nan 8.270 nan 0.000 0.417 154 G N -0.680 108.104 108.800 -0.026 0.000 2.550 154 G HA2 0.701 4.663 3.960 0.003 0.000 0.293 154 G HA3 0.701 4.663 3.960 0.003 0.000 0.293 154 G C -2.041 172.811 174.900 -0.080 0.000 1.402 154 G CA -0.124 44.947 45.100 -0.048 0.000 0.784 154 G HN 0.717 nan 8.290 nan 0.000 0.482 155 A N -1.451 121.335 122.820 -0.057 0.000 2.566 155 A HA 1.097 5.419 4.320 0.003 0.000 0.297 155 A C -0.021 177.563 177.584 0.001 0.000 1.059 155 A CA 0.474 52.482 52.037 -0.048 0.000 0.691 155 A CB 1.512 20.470 19.000 -0.070 0.000 1.282 155 A HN 2.626 nan 8.150 nan 0.000 0.401 156 G N -0.883 107.947 108.800 0.049 0.000 2.323 156 G HA2 0.812 4.774 3.960 0.003 0.000 0.291 156 G HA3 0.812 4.774 3.960 0.003 0.000 0.291 156 G C -0.896 174.099 174.900 0.158 0.000 1.278 156 G CA 0.359 45.527 45.100 0.113 0.000 0.860 156 G HN 2.424 nan 8.290 nan 0.000 0.504 157 A N -1.427 121.524 122.820 0.219 0.000 2.574 157 A HA 0.844 5.166 4.320 0.003 0.000 0.297 157 A C -1.335 176.387 177.584 0.229 0.000 1.062 157 A CA -0.419 51.737 52.037 0.198 0.000 0.686 157 A CB 1.888 20.996 19.000 0.179 0.000 1.285 157 A HN 1.742 nan 8.150 nan 0.000 0.403 158 V N 0.669 120.687 119.914 0.173 0.000 2.604 158 V HA 0.803 4.925 4.120 0.003 0.000 0.305 158 V C 0.296 176.447 176.094 0.094 0.000 1.043 158 V CA -0.145 62.260 62.300 0.176 0.000 0.888 158 V CB 1.673 33.602 31.823 0.177 0.000 0.995 158 V HN 1.532 nan 8.190 nan 0.000 0.429 159 A N 5.815 128.689 122.820 0.091 0.000 2.331 159 A HA 0.950 5.272 4.320 0.003 0.000 0.320 159 A C -0.727 176.869 177.584 0.019 0.000 1.138 159 A CA -0.579 51.477 52.037 0.030 0.000 0.790 159 A CB 1.252 20.272 19.000 0.034 0.000 1.206 159 A HN 0.809 nan 8.150 nan 0.000 0.470 160 M N 2.415 121.994 119.600 -0.035 0.000 2.326 160 M HA 0.381 4.863 4.480 0.003 0.000 0.306 160 M C -1.182 175.093 176.300 -0.042 0.000 1.054 160 M CA -0.659 54.616 55.300 -0.042 0.000 0.922 160 M CB 2.319 34.849 32.600 -0.117 0.000 1.632 160 M HN 0.349 nan 8.290 nan 0.000 0.436 161 V N 5.046 124.952 119.914 -0.013 0.000 2.350 161 V HA 0.396 4.518 4.120 0.003 0.000 0.276 161 V C -0.091 175.993 176.094 -0.016 0.000 1.028 161 V CA -0.632 61.662 62.300 -0.010 0.000 0.860 161 V CB 1.066 32.897 31.823 0.014 0.000 0.990 161 V HN 0.591 nan 8.190 nan 0.000 0.453 162 I N 4.379 124.932 120.570 -0.027 0.000 2.385 162 I HA 0.841 5.013 4.170 0.003 0.000 0.294 162 I C 0.378 176.492 176.117 -0.004 0.000 0.988 162 I CA -0.093 61.188 61.300 -0.032 0.000 1.265 162 I CB 1.163 39.129 38.000 -0.056 0.000 1.388 162 I HN 0.725 nan 8.210 nan 0.000 0.480 163 A N 5.482 128.291 122.820 -0.018 0.000 2.599 163 A HA 0.517 4.839 4.320 0.003 0.000 0.290 163 A C -0.648 176.910 177.584 -0.044 0.000 1.101 163 A CA -0.688 51.360 52.037 0.019 0.000 0.674 163 A CB 1.123 20.157 19.000 0.055 0.000 1.277 163 A HN 0.723 nan 8.150 nan 0.000 0.419 164 H N 0.740 119.816 119.070 0.009 0.000 2.757 164 H HA 0.093 4.651 4.556 0.002 0.000 0.370 164 H C 0.547 175.875 175.328 0.000 0.000 1.172 164 H CA 1.726 57.776 56.048 0.004 0.000 1.426 164 H CB 0.501 30.264 29.762 0.002 0.000 1.438 164 H HN 0.907 nan 8.280 nan 0.000 0.612 165 N N 1.089 119.853 118.700 0.107 0.000 2.688 165 N HA -0.128 4.614 4.740 0.003 0.000 0.258 165 N C -2.594 172.927 175.510 0.019 0.000 1.016 165 N CA -0.133 52.952 53.050 0.057 0.000 0.747 165 N CB -0.678 37.846 38.487 0.063 0.000 0.895 165 N HN 0.377 nan 8.380 nan 0.000 0.543 166 P HA 0.103 nan 4.420 nan 0.000 0.271 166 P C 0.246 177.519 177.300 -0.046 0.000 1.216 166 P CA -0.171 62.917 63.100 -0.020 0.000 0.771 166 P CB 0.982 32.671 31.700 -0.018 0.000 0.864 167 S N 2.034 117.669 115.700 -0.109 0.000 2.461 167 S HA -0.013 4.459 4.470 0.003 0.000 0.228 167 S C 1.687 176.249 174.600 -0.064 0.000 1.005 167 S CA 0.604 58.671 58.200 -0.221 0.000 0.942 167 S CB -0.530 62.220 63.200 -0.751 0.000 0.776 167 S HN 0.414 nan 8.310 nan 0.000 0.514 168 I N -0.093 120.483 120.570 0.011 0.000 2.962 168 I HA 0.306 4.478 4.170 0.003 0.000 0.246 168 I C 0.031 176.156 176.117 0.014 0.000 1.091 168 I CA 0.549 61.906 61.300 0.094 0.000 1.469 168 I CB 0.248 38.331 38.000 0.138 0.000 1.324 168 I HN 0.075 nan 8.210 nan 0.000 0.461 169 L N 0.564 121.792 121.223 0.007 0.000 2.464 169 L HA 0.609 4.950 4.340 0.003 0.000 0.266 169 L C -0.753 176.122 176.870 0.009 0.000 0.965 169 L CA -0.751 54.087 54.840 -0.005 0.000 0.833 169 L CB 2.078 44.144 42.059 0.012 0.000 1.296 169 L HN 0.037 nan 8.230 nan 0.000 0.405 170 A N 4.157 126.985 122.820 0.013 0.000 2.366 170 A HA 0.626 4.948 4.320 0.003 0.000 0.272 170 A C -0.518 177.088 177.584 0.037 0.000 1.135 170 A CA -0.283 51.764 52.037 0.016 0.000 0.804 170 A CB 0.239 19.252 19.000 0.022 0.000 1.064 170 A HN 0.664 nan 8.150 nan 0.000 0.499 171 L N 3.886 125.119 121.223 0.018 0.000 2.260 171 L HA 0.191 4.533 4.340 0.003 0.000 0.289 171 L C 0.135 177.035 176.870 0.049 0.000 1.057 171 L CA -0.680 54.178 54.840 0.029 0.000 0.811 171 L CB 0.553 42.578 42.059 -0.057 0.000 1.184 171 L HN 0.716 nan 8.230 nan 0.000 0.429 172 N N 2.552 121.323 118.700 0.118 0.000 2.327 172 N HA 0.114 4.856 4.740 0.003 0.000 0.257 172 N C -0.159 175.422 175.510 0.118 0.000 1.281 172 N CA -0.272 52.855 53.050 0.128 0.000 0.942 172 N CB 0.634 39.232 38.487 0.184 0.000 1.199 172 N HN 0.453 nan 8.380 nan 0.000 0.532 173 E N 1.045 121.312 120.200 0.112 0.000 2.731 173 E HA 0.128 4.479 4.350 0.003 0.000 0.220 173 E C -0.616 176.059 176.600 0.126 0.000 1.087 173 E CA -0.167 56.289 56.400 0.094 0.000 1.020 173 E CB -0.156 29.577 29.700 0.055 0.000 1.339 173 E HN 0.545 nan 8.360 nan 0.000 0.444 174 D N -0.822 119.706 120.400 0.213 0.000 2.567 174 D HA 0.092 4.734 4.640 0.003 0.000 0.268 174 D C 0.469 177.033 176.300 0.440 0.000 1.448 174 D CA -0.463 53.704 54.000 0.278 0.000 0.811 174 D CB -0.178 40.835 40.800 0.356 0.000 1.192 174 D HN 0.188 nan 8.370 nan 0.000 0.488 175 A N 0.410 123.439 122.820 0.347 0.000 2.531 175 A HA 0.468 4.790 4.320 0.003 0.000 0.236 175 A C -0.007 177.790 177.584 0.354 0.000 1.062 175 A CA -0.048 52.217 52.037 0.379 0.000 0.760 175 A CB 0.640 19.770 19.000 0.218 0.000 0.995 175 A HN 0.474 nan 8.150 nan 0.000 0.501 176 V N 1.937 122.099 119.914 0.414 0.000 2.733 176 V HA 0.701 4.822 4.120 0.003 0.000 0.306 176 V C 0.093 176.381 176.094 0.324 0.000 1.084 176 V CA 0.161 62.653 62.300 0.319 0.000 0.905 176 V CB 1.635 33.630 31.823 0.287 0.000 1.010 176 V HN 1.643 nan 8.190 nan 0.000 0.424 177 A N 5.431 128.405 122.820 0.257 0.000 2.299 177 A HA 0.928 5.250 4.320 0.003 0.000 0.332 177 A C -1.591 176.139 177.584 0.245 0.000 1.131 177 A CA -0.575 51.604 52.037 0.237 0.000 0.844 177 A CB 1.473 20.580 19.000 0.179 0.000 1.251 177 A HN 1.534 nan 8.150 nan 0.000 0.486 178 Y N 0.152 120.477 120.300 0.042 0.000 2.330 178 Y HA 0.489 5.040 4.550 0.003 0.000 0.324 178 Y C -0.640 175.243 175.900 -0.029 0.000 1.093 178 Y CA -0.142 57.978 58.100 0.032 0.000 1.103 178 Y CB 1.630 40.141 38.460 0.085 0.000 1.183 178 Y HN 0.616 nan 8.280 nan 0.000 0.433 179 T N 6.159 120.335 114.554 -0.631 0.000 2.829 179 T HA 0.397 4.749 4.350 0.003 0.000 0.282 179 T C -1.185 173.073 174.700 -0.737 0.000 0.990 179 T CA -0.575 61.192 62.100 -0.555 0.000 1.028 179 T CB 1.132 69.808 68.868 -0.319 0.000 0.951 179 T HN 0.649 nan 8.240 nan 0.000 0.460 180 E N 2.254 122.179 120.200 -0.458 0.000 2.274 180 E HA 0.134 4.486 4.350 0.003 0.000 0.269 180 E C -1.581 174.927 176.600 -0.152 0.000 0.891 180 E CA -0.633 55.603 56.400 -0.273 0.000 0.784 180 E CB 1.221 30.855 29.700 -0.109 0.000 1.225 180 E HN 0.449 nan 8.360 nan 0.000 0.412 181 D N 3.859 124.182 120.400 -0.128 0.000 2.342 181 D HA 0.182 4.823 4.640 0.003 0.000 0.260 181 D C -1.259 174.972 176.300 -0.115 0.000 1.278 181 D CA 0.261 54.177 54.000 -0.139 0.000 0.910 181 D CB 0.904 41.653 40.800 -0.086 0.000 1.079 181 D HN 0.162 nan 8.370 nan 0.000 0.496 182 V N 5.169 124.960 119.914 -0.205 0.000 3.007 182 V HA 0.349 4.470 4.120 0.003 0.000 0.311 182 V C -1.286 174.573 176.094 -0.393 0.000 1.120 182 V CA -0.770 61.453 62.300 -0.130 0.000 0.980 182 V CB 1.961 33.802 31.823 0.030 0.000 1.033 182 V HN 0.395 nan 8.190 nan 0.000 0.429 183 Y N 4.336 124.565 120.300 -0.119 0.000 2.827 183 Y HA 0.272 4.824 4.550 0.003 0.000 0.373 183 Y C 1.228 177.178 175.900 0.084 0.000 1.198 183 Y CA -0.469 57.458 58.100 -0.288 0.000 1.589 183 Y CB 0.194 38.236 38.460 -0.698 0.000 1.682 183 Y HN 0.860 nan 8.280 nan 0.000 0.506 184 D N 0.094 120.658 120.400 0.273 0.000 2.183 184 D HA -0.057 4.584 4.640 0.003 0.000 0.205 184 D C 0.209 176.901 176.300 0.653 0.000 0.962 184 D CA 0.620 54.882 54.000 0.436 0.000 0.849 184 D CB 0.288 41.319 40.800 0.384 0.000 0.978 184 D HN 0.282 nan 8.370 nan 0.000 0.488 185 F N -0.494 119.774 119.950 0.530 0.000 2.672 185 F HA 0.480 5.008 4.527 0.003 0.000 0.311 185 F C -2.123 174.040 175.800 0.605 0.000 1.113 185 F CA -1.076 57.230 58.000 0.509 0.000 0.996 185 F CB 1.261 40.461 39.000 0.334 0.000 1.286 185 F HN 0.046 nan 8.300 nan 0.000 0.441 186 W N 4.538 125.736 121.300 -0.169 0.000 3.002 186 W HA 0.598 5.260 4.660 0.003 0.000 0.346 186 W C -2.268 174.081 176.519 -0.284 0.000 1.158 186 W CA -1.187 56.106 57.345 -0.087 0.000 1.150 186 W CB 0.978 30.466 29.460 0.048 0.000 1.446 186 W HN 0.756 nan 8.180 nan 0.000 0.564 187 R N 2.431 122.866 120.500 -0.108 0.000 2.734 187 R HA 0.390 4.732 4.340 0.003 0.000 0.268 187 R C -2.684 173.561 176.300 -0.090 0.000 1.785 187 R CA -1.325 54.638 56.100 -0.229 0.000 1.461 187 R CB 0.875 31.104 30.300 -0.118 0.000 1.308 187 R HN 0.210 nan 8.270 nan 0.000 0.586 188 P HA -0.020 nan 4.420 nan 0.000 0.266 188 P C -0.412 176.937 177.300 0.083 0.000 1.193 188 P CA 0.115 63.208 63.100 -0.012 0.000 0.770 188 P CB 0.599 32.233 31.700 -0.110 0.000 0.836 189 T N -0.497 114.119 114.554 0.103 0.000 2.933 189 T HA 0.289 4.640 4.350 0.003 0.000 0.306 189 T C 1.335 176.119 174.700 0.140 0.000 1.045 189 T CA 0.286 62.446 62.100 0.099 0.000 1.143 189 T CB 0.010 68.922 68.868 0.074 0.000 1.003 189 T HN 0.886 nan 8.240 nan 0.000 0.540 190 G N 1.711 110.567 108.800 0.093 0.000 2.258 190 G HA2 -0.224 3.738 3.960 0.003 0.000 0.233 190 G HA3 -0.224 3.738 3.960 0.003 0.000 0.233 190 G C -0.092 174.796 174.900 -0.019 0.000 1.006 190 G CA 0.001 45.127 45.100 0.043 0.000 0.620 190 G HN 1.032 nan 8.290 nan 0.000 0.511 191 H N 1.477 120.503 119.070 -0.072 0.000 2.690 191 H HA 0.503 5.061 4.556 0.003 0.000 0.314 191 H C 1.520 176.742 175.328 -0.176 0.000 1.069 191 H CA 0.171 56.147 56.048 -0.119 0.000 1.436 191 H CB 1.231 30.919 29.762 -0.123 0.000 1.462 191 H HN 0.150 nan 8.280 nan 0.000 0.511 192 K N 2.813 123.057 120.400 -0.259 0.000 2.155 192 K HA -0.047 4.275 4.320 0.003 0.000 0.203 192 K C -0.295 176.036 176.600 -0.449 0.000 1.052 192 K CA 1.089 57.087 56.287 -0.481 0.000 0.948 192 K CB 0.226 32.181 32.500 -0.908 0.000 0.728 192 K HN 0.424 nan 8.250 nan 0.000 0.448 193 Y N 0.528 120.868 120.300 0.066 0.000 2.468 193 Y HA 0.340 4.891 4.550 0.003 0.000 0.342 193 Y C -2.330 173.514 175.900 -0.094 0.000 1.021 193 Y CA -4.016 54.100 58.100 0.027 0.000 1.079 193 Y CB 0.369 38.879 38.460 0.083 0.000 1.226 193 Y HN -0.138 nan 8.280 nan 0.000 0.460 194 P HA 0.071 nan 4.420 nan 0.000 0.266 194 P C -0.658 176.402 177.300 -0.399 0.000 1.195 194 P CA 0.058 62.858 63.100 -0.499 0.000 0.768 194 P CB 0.538 31.714 31.700 -0.874 0.000 0.838 195 L N 3.200 124.003 121.223 -0.701 0.000 2.360 195 L HA 0.320 4.662 4.340 0.003 0.000 0.276 195 L C -0.049 176.481 176.870 -0.566 0.000 1.121 195 L CA -0.124 54.256 54.840 -0.766 0.000 0.845 195 L CB 0.514 41.668 42.059 -1.507 0.000 1.143 195 L HN 0.102 nan 8.230 nan 0.000 0.452 196 V N 2.102 121.915 119.914 -0.169 0.000 2.760 196 V HA 0.272 4.393 4.120 0.003 0.000 0.309 196 V C -0.825 175.381 176.094 0.186 0.000 1.077 196 V CA -0.717 61.666 62.300 0.138 0.000 0.910 196 V CB 2.310 34.306 31.823 0.288 0.000 1.008 196 V HN 0.611 nan 8.190 nan 0.000 0.424 197 D N 2.897 123.477 120.400 0.299 0.000 2.473 197 D HA 0.370 5.011 4.640 0.003 0.000 0.226 197 D C 1.167 177.597 176.300 0.217 0.000 1.089 197 D CA 0.339 54.487 54.000 0.248 0.000 0.883 197 D CB 1.753 42.736 40.800 0.305 0.000 1.029 197 D HN 0.603 nan 8.370 nan 0.000 0.517 198 G N 3.214 112.103 108.800 0.149 0.000 2.514 198 G HA2 -0.320 3.642 3.960 0.003 0.000 0.217 198 G HA3 -0.320 3.642 3.960 0.003 0.000 0.217 198 G C 1.426 176.402 174.900 0.127 0.000 1.198 198 G CA 1.345 46.515 45.100 0.116 0.000 0.780 198 G HN 0.599 nan 8.290 nan 0.000 0.565 199 A N 0.452 123.336 122.820 0.106 0.000 1.873 199 A HA -0.056 4.265 4.320 0.003 0.000 0.218 199 A C 2.453 180.113 177.584 0.127 0.000 1.193 199 A CA 1.729 53.826 52.037 0.100 0.000 0.629 199 A CB -0.702 18.347 19.000 0.082 0.000 0.826 199 A HN 0.391 nan 8.150 nan 0.000 0.447 200 L N 0.360 121.676 121.223 0.154 0.000 2.079 200 L HA -0.194 4.147 4.340 0.003 0.000 0.210 200 L C 2.941 179.932 176.870 0.202 0.000 1.081 200 L CA 2.159 57.102 54.840 0.172 0.000 0.752 200 L CB -0.354 41.823 42.059 0.197 0.000 0.896 200 L HN 0.672 nan 8.230 nan 0.000 0.433 201 S N -0.686 115.157 115.700 0.238 0.000 2.402 201 S HA -0.210 4.262 4.470 0.003 0.000 0.229 201 S C 1.867 176.596 174.600 0.215 0.000 1.021 201 S CA 0.984 59.354 58.200 0.284 0.000 0.974 201 S CB -0.142 63.266 63.200 0.347 0.000 0.800 201 S HN 0.406 nan 8.310 nan 0.000 0.484 202 K N 1.352 121.848 120.400 0.160 0.000 2.057 202 K HA -0.053 4.268 4.320 0.003 0.000 0.207 202 K C 1.908 178.571 176.600 0.105 0.000 1.049 202 K CA 1.710 58.054 56.287 0.095 0.000 0.931 202 K CB -0.250 32.301 32.500 0.085 0.000 0.714 202 K HN 0.375 nan 8.250 nan 0.000 0.440 203 D N 0.447 120.917 120.400 0.116 0.000 2.117 203 D HA -0.100 4.542 4.640 0.003 0.000 0.198 203 D C 1.877 178.250 176.300 0.122 0.000 0.982 203 D CA 1.336 55.399 54.000 0.105 0.000 0.828 203 D CB -0.146 40.713 40.800 0.099 0.000 0.967 203 D HN 0.226 nan 8.370 nan 0.000 0.464 204 A N 0.070 122.986 122.820 0.160 0.000 1.930 204 A HA -0.180 4.141 4.320 0.003 0.000 0.217 204 A C 2.135 179.776 177.584 0.096 0.000 1.175 204 A CA 0.937 53.093 52.037 0.198 0.000 0.627 204 A CB -0.892 18.283 19.000 0.292 0.000 0.815 204 A HN 0.312 nan 8.150 nan 0.000 0.443 205 Y N 0.361 120.524 120.300 -0.229 0.000 2.114 205 Y HA -0.201 4.350 4.550 0.003 0.000 0.284 205 Y C 2.063 177.839 175.900 -0.208 0.000 1.143 205 Y CA 2.063 59.774 58.100 -0.649 0.000 1.135 205 Y CB -0.220 37.951 38.460 -0.483 0.000 0.980 205 Y HN 0.249 nan 8.280 nan 0.000 0.499 206 I N 0.038 120.685 120.570 0.129 0.000 2.226 206 I HA -0.310 3.861 4.170 0.003 0.000 0.245 206 I C 2.679 178.829 176.117 0.054 0.000 1.100 206 I CA 1.683 63.055 61.300 0.121 0.000 1.374 206 I CB -0.399 37.664 38.000 0.105 0.000 1.057 206 I HN 0.204 nan 8.210 nan 0.000 0.413 207 R N 0.538 121.071 120.500 0.054 0.000 2.080 207 R HA -0.216 4.126 4.340 0.003 0.000 0.236 207 R C 2.504 178.812 176.300 0.013 0.000 1.137 207 R CA 2.098 58.220 56.100 0.037 0.000 0.943 207 R CB -0.423 29.933 30.300 0.093 0.000 0.846 207 R HN 0.205 nan 8.270 nan 0.000 0.431 208 S N -0.421 115.368 115.700 0.147 0.000 2.370 208 S HA -0.227 4.244 4.470 0.003 0.000 0.226 208 S C 1.720 176.403 174.600 0.138 0.000 1.033 208 S CA 1.536 59.927 58.200 0.318 0.000 1.011 208 S CB -0.511 63.061 63.200 0.621 0.000 0.852 208 S HN 0.509 nan 8.310 nan 0.000 0.457 209 F N 1.551 121.294 119.950 -0.346 0.000 2.095 209 F HA -0.153 4.376 4.527 0.003 0.000 0.298 209 F C 2.546 178.080 175.800 -0.442 0.000 1.104 209 F CA 2.033 59.443 58.000 -0.984 0.000 1.232 209 F CB -0.378 37.944 39.000 -1.129 0.000 0.987 209 F HN 0.290 nan 8.300 nan 0.000 0.475 210 Q N -0.285 119.232 119.800 -0.471 0.000 2.079 210 Q HA -0.220 4.121 4.340 0.003 0.000 0.200 210 Q C 2.283 178.047 176.000 -0.394 0.000 0.974 210 Q CA 1.514 57.052 55.803 -0.441 0.000 0.840 210 Q CB -0.210 28.399 28.738 -0.214 0.000 0.898 210 Q HN 0.457 nan 8.270 nan 0.000 0.430 211 Q N 0.040 119.591 119.800 -0.416 0.000 2.020 211 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 211 Q C 2.265 178.018 176.000 -0.412 0.000 0.982 211 Q CA 1.543 57.007 55.803 -0.564 0.000 0.838 211 Q CB -0.399 27.601 28.738 -1.230 0.000 0.899 211 Q HN 0.267 nan 8.270 nan 0.000 0.423 212 S N 0.844 116.393 115.700 -0.252 0.000 2.353 212 S HA -0.155 4.316 4.470 0.003 0.000 0.222 212 S C 1.367 175.912 174.600 -0.091 0.000 1.035 212 S CA 1.156 59.366 58.200 0.017 0.000 1.025 212 S CB -0.595 62.819 63.200 0.357 0.000 0.902 212 S HN 0.587 nan 8.310 nan 0.000 0.440 213 W N 2.989 123.951 121.300 -0.563 0.000 2.333 213 W HA -0.233 4.428 4.660 0.002 0.000 0.316 213 W C 1.625 177.889 176.519 -0.426 0.000 1.215 213 W CA 1.596 58.466 57.345 -0.791 0.000 1.278 213 W CB -0.587 28.167 29.460 -1.175 0.000 1.154 213 W HN 0.273 nan 8.180 nan 0.000 0.486 214 N N 0.957 119.259 118.700 -0.663 0.000 2.043 214 N HA -0.244 4.498 4.740 0.003 0.000 0.193 214 N C 1.524 176.750 175.510 -0.475 0.000 1.037 214 N CA 2.246 54.923 53.050 -0.621 0.000 0.851 214 N CB -1.051 37.224 38.487 -0.353 0.000 1.027 214 N HN 0.218 nan 8.380 nan 0.000 0.422 215 E N 0.237 120.255 120.200 -0.304 0.000 2.058 215 E HA -0.203 4.148 4.350 0.003 0.000 0.194 215 E C 1.986 178.482 176.600 -0.173 0.000 0.997 215 E CA 1.118 57.409 56.400 -0.183 0.000 0.801 215 E CB -0.533 29.122 29.700 -0.076 0.000 0.746 215 E HN 0.517 nan 8.360 nan 0.000 0.450 216 Y N 0.255 120.375 120.300 -0.301 0.000 2.097 216 Y HA -0.261 4.291 4.550 0.003 0.000 0.282 216 Y C 2.143 177.819 175.900 -0.373 0.000 1.152 216 Y CA 2.299 60.261 58.100 -0.231 0.000 1.136 216 Y CB -0.728 37.665 38.460 -0.112 0.000 0.975 216 Y HN 0.125 nan 8.280 nan 0.000 0.498 217 A N 0.507 122.967 122.820 -0.599 0.000 1.917 217 A HA -0.302 4.020 4.320 0.003 0.000 0.219 217 A C 2.284 179.621 177.584 -0.412 0.000 1.182 217 A CA 2.287 53.927 52.037 -0.663 0.000 0.633 217 A CB -0.890 17.516 19.000 -0.989 0.000 0.819 217 A HN 0.617 nan 8.150 nan 0.000 0.448 218 K N -0.666 119.519 120.400 -0.358 0.000 2.001 218 K HA -0.111 4.211 4.320 0.003 0.000 0.208 218 K C 2.283 178.758 176.600 -0.209 0.000 1.048 218 K CA 1.218 57.361 56.287 -0.239 0.000 0.932 218 K CB -0.243 32.137 32.500 -0.200 0.000 0.715 218 K HN 0.397 nan 8.250 nan 0.000 0.437 219 R N -0.091 120.278 120.500 -0.220 0.000 2.105 219 R HA -0.096 4.246 4.340 0.003 0.000 0.239 219 R C 2.106 178.269 176.300 -0.228 0.000 1.135 219 R CA 1.461 57.447 56.100 -0.189 0.000 0.967 219 R CB -0.022 30.184 30.300 -0.156 0.000 0.861 219 R HN 0.369 nan 8.270 nan 0.000 0.442 220 Q N -0.977 118.611 119.800 -0.353 0.000 2.319 220 Q HA 0.117 4.459 4.340 0.003 0.000 0.209 220 Q C 0.704 176.580 176.000 -0.206 0.000 0.884 220 Q CA 0.619 56.228 55.803 -0.323 0.000 0.938 220 Q CB 1.233 29.642 28.738 -0.549 0.000 1.098 220 Q HN 0.494 nan 8.270 nan 0.000 0.517 221 G N 2.424 111.110 108.800 -0.190 0.000 2.338 221 G HA2 -0.250 3.711 3.960 0.003 0.000 0.296 221 G HA3 -0.250 3.711 3.960 0.003 0.000 0.296 221 G C -0.168 174.675 174.900 -0.094 0.000 1.040 221 G CA 0.453 45.477 45.100 -0.126 0.000 1.004 221 G HN 0.060 nan 8.290 nan 0.000 0.509 222 K N -0.323 120.017 120.400 -0.099 0.000 2.328 222 K HA 0.757 5.079 4.320 0.003 0.000 0.246 222 K C 0.291 176.965 176.600 0.124 0.000 0.955 222 K CA -0.098 56.205 56.287 0.027 0.000 0.817 222 K CB 2.213 34.794 32.500 0.136 0.000 1.208 222 K HN 0.556 nan 8.250 nan 0.000 0.432 223 S N 0.046 115.892 115.700 0.243 0.000 2.745 223 S HA 0.395 4.866 4.470 0.003 0.000 0.306 223 S C 1.229 176.157 174.600 0.545 0.000 1.137 223 S CA -0.871 57.574 58.200 0.408 0.000 0.900 223 S CB 0.561 63.890 63.200 0.215 0.000 1.176 223 S HN 0.524 nan 8.310 nan 0.000 0.520 224 L N 0.584 122.072 121.223 0.442 0.000 2.127 224 L HA -0.055 4.286 4.340 0.003 0.000 0.211 224 L C 2.888 179.907 176.870 0.248 0.000 1.089 224 L CA 1.583 56.577 54.840 0.256 0.000 0.757 224 L CB -0.884 41.188 42.059 0.023 0.000 0.899 224 L HN 0.930 nan 8.230 nan 0.000 0.434 225 A N -0.636 122.281 122.820 0.162 0.000 2.178 225 A HA -0.184 4.137 4.320 0.003 0.000 0.218 225 A C 1.673 179.283 177.584 0.044 0.000 1.157 225 A CA 1.493 53.587 52.037 0.094 0.000 0.689 225 A CB -0.390 18.648 19.000 0.064 0.000 0.787 225 A HN 0.387 nan 8.150 nan 0.000 0.465 226 D N -1.244 119.146 120.400 -0.017 0.000 2.347 226 D HA 0.092 4.733 4.640 0.003 0.000 0.213 226 D C -0.406 175.681 176.300 -0.356 0.000 0.985 226 D CA 0.374 54.242 54.000 -0.219 0.000 0.879 226 D CB -0.003 40.590 40.800 -0.344 0.000 0.919 226 D HN 0.480 nan 8.370 nan 0.000 0.526 227 F N 0.414 120.430 119.950 0.110 0.000 2.410 227 F HA 0.366 4.895 4.527 0.003 0.000 0.349 227 F C 1.504 177.334 175.800 0.050 0.000 1.117 227 F CA -0.910 57.140 58.000 0.084 0.000 1.104 227 F CB 1.613 40.664 39.000 0.086 0.000 1.122 227 F HN -0.203 nan 8.300 nan 0.000 0.483 228 A N 2.307 125.246 122.820 0.199 0.000 1.978 228 A HA 0.001 4.323 4.320 0.003 0.000 0.220 228 A C 0.967 178.627 177.584 0.127 0.000 1.170 228 A CA 1.737 53.850 52.037 0.127 0.000 0.636 228 A CB -0.207 18.846 19.000 0.089 0.000 0.810 228 A HN 0.602 nan 8.150 nan 0.000 0.448 229 S N -2.618 113.174 115.700 0.154 0.000 2.586 229 S HA 0.531 5.003 4.470 0.003 0.000 0.277 229 S C -1.478 173.131 174.600 0.015 0.000 1.131 229 S CA -0.795 57.457 58.200 0.086 0.000 0.848 229 S CB 0.284 63.511 63.200 0.045 0.000 1.091 229 S HN 0.315 nan 8.310 nan 0.000 0.453 230 L N 2.139 123.351 121.223 -0.019 0.000 2.331 230 L HA 0.738 5.079 4.340 0.003 0.000 0.275 230 L C -0.282 176.511 176.870 -0.128 0.000 1.022 230 L CA -0.850 53.881 54.840 -0.183 0.000 0.812 230 L CB 1.702 43.628 42.059 -0.220 0.000 1.257 230 L HN 0.756 nan 8.230 nan 0.000 0.435 231 C N 2.311 121.399 119.300 -0.353 0.000 2.547 231 C HA 0.714 5.176 4.460 0.003 0.000 0.313 231 C C -0.784 173.975 174.990 -0.386 0.000 1.191 231 C CA -0.575 58.307 59.018 -0.226 0.000 1.474 231 C CB 0.779 28.375 27.740 -0.240 0.000 2.081 231 C HN 0.610 nan 8.230 nan 0.000 0.476 232 F N 2.919 122.815 119.950 -0.089 0.000 2.563 232 F HA 0.387 4.916 4.527 0.003 0.000 0.316 232 F C 0.274 176.087 175.800 0.023 0.000 1.076 232 F CA -0.529 57.480 58.000 0.015 0.000 0.921 232 F CB 0.989 40.047 39.000 0.096 0.000 1.209 232 F HN 0.741 nan 8.300 nan 0.000 0.462 233 H N 1.864 121.053 119.070 0.199 0.000 3.125 233 H HA 0.267 4.825 4.556 0.003 0.000 0.310 233 H C -0.923 174.541 175.328 0.226 0.000 0.980 233 H CA 0.071 56.223 56.048 0.174 0.000 1.422 233 H CB 0.492 30.397 29.762 0.238 0.000 1.432 233 H HN 0.291 nan 8.280 nan 0.000 0.577 234 V N 9.936 129.604 119.914 -0.410 0.000 2.240 234 V HA 0.144 4.266 4.120 0.003 0.000 0.265 234 V C -1.504 174.293 176.094 -0.494 0.000 1.073 234 V CA -1.005 61.056 62.300 -0.398 0.000 0.857 234 V CB 0.961 32.648 31.823 -0.226 0.000 1.114 234 V HN 0.850 nan 8.190 nan 0.000 0.469 235 P HA 0.009 nan 4.420 nan 0.000 0.218 235 P C 0.101 177.430 177.300 0.048 0.000 1.152 235 P CA 1.101 64.102 63.100 -0.165 0.000 0.826 235 P CB 0.285 31.964 31.700 -0.034 0.000 0.790 236 F N -3.954 115.868 119.950 -0.214 0.000 2.641 236 F HA 0.493 5.022 4.527 0.003 0.000 0.308 236 F C 1.294 176.992 175.800 -0.172 0.000 1.105 236 F CA -0.723 57.166 58.000 -0.185 0.000 0.964 236 F CB -0.105 38.786 39.000 -0.181 0.000 1.294 236 F HN -0.340 nan 8.300 nan 0.000 0.442 237 T N -2.128 112.394 114.554 -0.052 0.000 2.803 237 T HA -0.179 4.172 4.350 0.003 0.000 0.269 237 T C 1.589 176.243 174.700 -0.077 0.000 1.052 237 T CA 1.808 63.862 62.100 -0.076 0.000 1.136 237 T CB -0.267 68.569 68.868 -0.054 0.000 0.864 237 T HN 0.611 nan 8.240 nan 0.000 0.467 238 K N 0.427 120.792 120.400 -0.059 0.000 2.280 238 K HA 0.156 4.478 4.320 0.003 0.000 0.202 238 K C 2.069 178.435 176.600 -0.391 0.000 1.047 238 K CA 0.990 57.217 56.287 -0.101 0.000 0.942 238 K CB -0.546 32.029 32.500 0.125 0.000 0.739 238 K HN 0.466 nan 8.250 nan 0.000 0.457 239 M N -1.168 117.926 119.600 -0.843 0.000 2.193 239 M HA 0.079 4.561 4.480 0.003 0.000 0.265 239 M C 1.827 177.664 176.300 -0.772 0.000 1.071 239 M CA 1.867 56.553 55.300 -1.024 0.000 1.140 239 M CB -0.585 31.014 32.600 -1.668 0.000 1.369 239 M HN 0.121 nan 8.290 nan 0.000 0.423 240 G N -0.419 107.986 108.800 -0.658 0.000 2.448 240 G HA2 -0.241 3.721 3.960 0.003 0.000 0.219 240 G HA3 -0.241 3.721 3.960 0.003 0.000 0.219 240 G C 1.559 175.660 174.900 -1.333 0.000 1.127 240 G CA 1.268 45.892 45.100 -0.794 0.000 0.766 240 G HN 0.440 nan 8.290 nan 0.000 0.552 241 K N 0.799 120.557 120.400 -1.069 0.000 2.007 241 K HA 0.068 4.390 4.320 0.003 0.000 0.206 241 K C 2.406 178.630 176.600 -0.628 0.000 1.047 241 K CA 1.249 56.942 56.287 -0.990 0.000 0.937 241 K CB -0.285 31.867 32.500 -0.580 0.000 0.718 241 K HN 0.205 nan 8.250 nan 0.000 0.438 242 K N 0.008 120.135 120.400 -0.455 0.000 2.044 242 K HA -0.160 4.162 4.320 0.003 0.000 0.210 242 K C 2.142 178.563 176.600 -0.299 0.000 1.049 242 K CA 1.660 57.764 56.287 -0.305 0.000 0.927 242 K CB -0.372 31.993 32.500 -0.225 0.000 0.713 242 K HN 0.274 nan 8.250 nan 0.000 0.443 243 A N 1.104 123.695 122.820 -0.380 0.000 1.933 243 A HA -0.151 4.170 4.320 0.003 0.000 0.218 243 A C 2.101 179.495 177.584 -0.317 0.000 1.175 243 A CA 1.252 53.125 52.037 -0.274 0.000 0.628 243 A CB -0.462 18.381 19.000 -0.263 0.000 0.814 243 A HN 0.277 nan 8.150 nan 0.000 0.444 244 L N -0.431 120.399 121.223 -0.656 0.000 2.072 244 L HA -0.070 4.272 4.340 0.003 0.000 0.205 244 L C 2.071 178.817 176.870 -0.208 0.000 1.079 244 L CA 2.097 56.676 54.840 -0.435 0.000 0.752 244 L CB -0.511 41.124 42.059 -0.707 0.000 0.906 244 L HN 0.293 nan 8.230 nan 0.000 0.436 245 E N -0.165 119.884 120.200 -0.253 0.000 2.204 245 E HA -0.184 4.168 4.350 0.003 0.000 0.195 245 E C 2.355 178.900 176.600 -0.090 0.000 0.990 245 E CA 1.266 57.572 56.400 -0.157 0.000 0.821 245 E CB -0.424 29.177 29.700 -0.165 0.000 0.750 245 E HN 0.718 nan 8.360 nan 0.000 0.477 246 S N -0.050 115.608 115.700 -0.070 0.000 2.481 246 S HA -0.075 4.397 4.470 0.003 0.000 0.231 246 S C 1.794 176.391 174.600 -0.005 0.000 0.996 246 S CA 0.491 58.677 58.200 -0.024 0.000 0.942 246 S CB 0.030 63.231 63.200 0.002 0.000 0.768 246 S HN 0.156 nan 8.310 nan 0.000 0.520 247 I N 1.062 121.635 120.570 0.004 0.000 4.187 247 I HA 0.394 4.565 4.170 0.003 0.000 0.326 247 I C 1.359 177.447 176.117 -0.048 0.000 1.302 247 I CA -0.213 61.068 61.300 -0.031 0.000 1.196 247 I CB 0.259 38.189 38.000 -0.116 0.000 1.095 247 I HN 0.495 nan 8.210 nan 0.000 0.411 248 I N -1.944 118.597 120.570 -0.049 0.000 3.812 248 I HA 0.066 4.238 4.170 0.003 0.000 0.320 248 I C 1.080 177.182 176.117 -0.024 0.000 1.276 248 I CA 0.224 61.499 61.300 -0.042 0.000 1.164 248 I CB -0.664 37.307 38.000 -0.048 0.000 1.009 248 I HN 0.086 nan 8.210 nan 0.000 0.431 249 D N 2.125 122.512 120.400 -0.022 0.000 2.149 249 D HA -0.250 4.391 4.640 0.003 0.000 0.198 249 D C 0.512 176.810 176.300 -0.003 0.000 0.990 249 D CA 1.431 55.423 54.000 -0.014 0.000 0.839 249 D CB -0.545 40.246 40.800 -0.015 0.000 0.948 249 D HN 0.564 nan 8.370 nan 0.000 0.460 250 N N 0.098 118.802 118.700 0.007 0.000 2.453 250 N HA 0.362 5.104 4.740 0.003 0.000 0.270 250 N C -0.652 174.873 175.510 0.026 0.000 1.195 250 N CA -0.290 52.770 53.050 0.016 0.000 0.902 250 N CB 1.142 39.641 38.487 0.019 0.000 1.186 250 N HN 0.164 nan 8.380 nan 0.000 0.510 251 A N 0.878 123.710 122.820 0.020 0.000 2.337 251 A HA 0.317 4.638 4.320 0.003 0.000 0.329 251 A C -0.295 177.302 177.584 0.021 0.000 1.146 251 A CA -0.942 51.112 52.037 0.029 0.000 0.800 251 A CB 0.718 19.734 19.000 0.027 0.000 1.220 251 A HN 0.353 nan 8.150 nan 0.000 0.472 252 D N 1.708 122.124 120.400 0.026 0.000 2.419 252 D HA -0.073 4.569 4.640 0.003 0.000 0.236 252 D C 0.477 176.788 176.300 0.018 0.000 1.165 252 D CA 0.103 54.115 54.000 0.020 0.000 0.882 252 D CB 0.704 41.518 40.800 0.023 0.000 1.201 252 D HN 0.671 nan 8.370 nan 0.000 0.443 253 E N 0.868 121.076 120.200 0.013 0.000 2.160 253 E HA -0.161 4.191 4.350 0.003 0.000 0.195 253 E C 1.803 178.411 176.600 0.015 0.000 0.991 253 E CA 1.312 57.719 56.400 0.011 0.000 0.810 253 E CB -0.350 29.355 29.700 0.008 0.000 0.742 253 E HN 0.571 nan 8.360 nan 0.000 0.466 254 T N 1.094 115.659 114.554 0.018 0.000 2.684 254 T HA -0.146 4.206 4.350 0.003 0.000 0.267 254 T C 2.069 176.786 174.700 0.029 0.000 1.036 254 T CA 1.906 64.020 62.100 0.022 0.000 1.148 254 T CB -0.411 68.470 68.868 0.023 0.000 0.863 254 T HN 0.221 nan 8.240 nan 0.000 0.436 255 T N 2.232 116.805 114.554 0.032 0.000 2.821 255 T HA -0.086 4.265 4.350 0.003 0.000 0.267 255 T C 2.142 176.861 174.700 0.031 0.000 1.046 255 T CA 0.982 63.106 62.100 0.041 0.000 1.139 255 T CB -0.249 68.647 68.868 0.048 0.000 0.871 255 T HN 0.481 nan 8.240 nan 0.000 0.454 256 Q N 0.578 120.389 119.800 0.019 0.000 2.084 256 Q HA -0.127 4.214 4.340 0.003 0.000 0.202 256 Q C 2.398 178.404 176.000 0.011 0.000 0.978 256 Q CA 1.267 57.074 55.803 0.007 0.000 0.844 256 Q CB -0.121 28.616 28.738 -0.000 0.000 0.898 256 Q HN 0.613 nan 8.270 nan 0.000 0.426 257 E N 0.849 121.058 120.200 0.016 0.000 2.072 257 E HA -0.184 4.168 4.350 0.003 0.000 0.191 257 E C 2.166 178.782 176.600 0.027 0.000 0.985 257 E CA 0.574 56.985 56.400 0.018 0.000 0.801 257 E CB 0.104 29.814 29.700 0.017 0.000 0.750 257 E HN 0.121 nan 8.360 nan 0.000 0.452 258 R N 0.449 120.970 120.500 0.035 0.000 2.066 258 R HA -0.096 4.245 4.340 0.003 0.000 0.232 258 R C 2.413 178.747 176.300 0.057 0.000 1.131 258 R CA 1.069 57.196 56.100 0.045 0.000 0.955 258 R CB -0.216 30.115 30.300 0.051 0.000 0.851 258 R HN 0.260 nan 8.270 nan 0.000 0.432 259 L N -0.007 121.251 121.223 0.059 0.000 2.109 259 L HA -0.075 4.267 4.340 0.003 0.000 0.207 259 L C 2.696 179.618 176.870 0.087 0.000 1.086 259 L CA 1.172 56.057 54.840 0.075 0.000 0.760 259 L CB -0.377 41.719 42.059 0.062 0.000 0.910 259 L HN 0.180 nan 8.230 nan 0.000 0.437 260 R N -0.600 119.931 120.500 0.052 0.000 2.096 260 R HA -0.137 4.205 4.340 0.003 0.000 0.235 260 R C 2.648 179.000 176.300 0.086 0.000 1.127 260 R CA 1.466 57.598 56.100 0.053 0.000 0.968 260 R CB -0.338 29.967 30.300 0.008 0.000 0.861 260 R HN 0.218 nan 8.270 nan 0.000 0.440 261 S N -0.148 115.588 115.700 0.059 0.000 2.338 261 S HA -0.098 4.374 4.470 0.003 0.000 0.218 261 S C 2.172 176.800 174.600 0.047 0.000 1.032 261 S CA 1.407 59.635 58.200 0.046 0.000 0.999 261 S CB -0.669 62.551 63.200 0.033 0.000 0.905 261 S HN 0.489 nan 8.310 nan 0.000 0.439 262 G N 0.276 109.108 108.800 0.054 0.000 2.606 262 G HA2 -0.350 3.612 3.960 0.003 0.000 0.221 262 G HA3 -0.350 3.612 3.960 0.003 0.000 0.221 262 G C 1.300 176.211 174.900 0.018 0.000 1.152 262 G CA 1.542 46.666 45.100 0.040 0.000 0.765 262 G HN 0.638 nan 8.290 nan 0.000 0.595 263 Y N 1.669 121.960 120.300 -0.015 0.000 2.114 263 Y HA -0.172 4.380 4.550 0.003 0.000 0.282 263 Y C 2.958 178.821 175.900 -0.061 0.000 1.165 263 Y CA 2.274 60.353 58.100 -0.035 0.000 1.148 263 Y CB -0.078 38.337 38.460 -0.076 0.000 0.972 263 Y HN 0.217 nan 8.280 nan 0.000 0.504 264 E N 0.216 120.390 120.200 -0.044 0.000 2.058 264 E HA -0.217 4.135 4.350 0.003 0.000 0.194 264 E C 1.861 178.369 176.600 -0.154 0.000 0.997 264 E CA 1.570 57.917 56.400 -0.088 0.000 0.801 264 E CB -0.565 29.132 29.700 -0.005 0.000 0.746 264 E HN 0.581 nan 8.360 nan 0.000 0.450 265 D N 0.583 120.908 120.400 -0.125 0.000 2.149 265 D HA -0.123 4.519 4.640 0.003 0.000 0.198 265 D C 1.792 177.949 176.300 -0.237 0.000 0.990 265 D CA 1.558 55.471 54.000 -0.145 0.000 0.839 265 D CB -0.271 40.474 40.800 -0.092 0.000 0.948 265 D HN 0.196 nan 8.370 nan 0.000 0.460 266 A N 0.412 123.060 122.820 -0.287 0.000 2.014 266 A HA -0.069 4.253 4.320 0.003 0.000 0.218 266 A C 2.160 179.508 177.584 -0.393 0.000 1.163 266 A CA 1.469 53.307 52.037 -0.331 0.000 0.652 266 A CB -0.246 18.566 19.000 -0.314 0.000 0.808 266 A HN 0.248 nan 8.150 nan 0.000 0.449 267 V N -3.050 116.585 119.914 -0.466 0.000 3.621 267 V HA 0.113 4.234 4.120 0.003 0.000 0.285 267 V C 1.287 177.258 176.094 -0.205 0.000 1.346 267 V CA 1.103 63.177 62.300 -0.376 0.000 1.104 267 V CB -0.343 31.199 31.823 -0.469 0.000 0.913 267 V HN 0.408 nan 8.190 nan 0.000 0.432 268 D N 0.543 120.840 120.400 -0.172 0.000 2.106 268 D HA -0.252 4.390 4.640 0.003 0.000 0.191 268 D C 1.870 178.308 176.300 0.231 0.000 0.997 268 D CA 2.276 56.275 54.000 -0.002 0.000 0.834 268 D CB -0.114 40.654 40.800 -0.053 0.000 0.956 268 D HN 0.476 nan 8.370 nan 0.000 0.448 269 Y N 1.065 121.375 120.300 0.018 0.000 2.163 269 Y HA -0.070 4.482 4.550 0.003 0.000 0.288 269 Y C 2.312 178.210 175.900 -0.004 0.000 1.136 269 Y CA 0.832 58.949 58.100 0.029 0.000 1.147 269 Y CB -1.170 37.201 38.460 -0.147 0.000 0.987 269 Y HN 0.157 nan 8.280 nan 0.000 0.509 270 N N 0.484 119.204 118.700 0.034 0.000 2.192 270 N HA -0.239 4.503 4.740 0.003 0.000 0.188 270 N C 2.046 177.500 175.510 -0.094 0.000 1.013 270 N CA 1.144 54.152 53.050 -0.070 0.000 0.863 270 N CB -0.382 38.026 38.487 -0.131 0.000 0.990 270 N HN 0.367 nan 8.380 nan 0.000 0.430 271 R N 0.524 120.936 120.500 -0.147 0.000 2.170 271 R HA -0.153 4.188 4.340 0.003 0.000 0.242 271 R C 0.550 176.541 176.300 -0.515 0.000 1.145 271 R CA 1.419 57.286 56.100 -0.388 0.000 0.984 271 R CB -0.054 29.891 30.300 -0.592 0.000 0.869 271 R HN 0.334 nan 8.270 nan 0.000 0.455 272 Y N -1.750 118.502 120.300 -0.079 0.000 2.612 272 Y HA 0.232 4.784 4.550 0.003 0.000 0.250 272 Y C 0.907 176.734 175.900 -0.121 0.000 1.175 272 Y CA -0.572 57.453 58.100 -0.125 0.000 1.205 272 Y CB 1.335 39.715 38.460 -0.132 0.000 1.201 272 Y HN -0.133 nan 8.280 nan 0.000 0.532 273 V N -2.075 117.839 119.914 -0.000 0.000 3.261 273 V HA 0.582 4.704 4.120 0.003 0.000 0.212 273 V C 0.958 177.028 176.094 -0.040 0.000 1.381 273 V CA 0.558 62.851 62.300 -0.012 0.000 1.322 273 V CB 0.632 32.434 31.823 -0.035 0.000 1.188 273 V HN 0.390 nan 8.190 nan 0.000 0.520 274 G N 1.258 110.020 108.800 -0.064 0.000 2.526 274 G HA2 -0.154 3.808 3.960 0.003 0.000 0.250 274 G HA3 -0.154 3.808 3.960 0.003 0.000 0.250 274 G C -0.711 174.155 174.900 -0.057 0.000 1.289 274 G CA -0.043 45.018 45.100 -0.065 0.000 0.947 274 G HN 0.472 nan 8.290 nan 0.000 0.517 275 N N 0.450 119.129 118.700 -0.034 0.000 2.513 275 N HA 0.407 5.148 4.740 0.003 0.000 0.268 275 N C 1.169 176.621 175.510 -0.096 0.000 1.180 275 N CA 0.186 53.222 53.050 -0.023 0.000 0.948 275 N CB 0.503 39.036 38.487 0.076 0.000 1.083 275 N HN 1.230 nan 8.380 nan 0.000 0.455 276 I N 1.111 121.659 120.570 -0.037 0.000 3.621 276 I HA 0.193 4.365 4.170 0.003 0.000 0.325 276 I C -0.024 176.171 176.117 0.131 0.000 1.554 276 I CA -0.575 60.697 61.300 -0.046 0.000 1.053 276 I CB -0.371 37.627 38.000 -0.003 0.000 1.302 276 I HN 0.549 nan 8.210 nan 0.000 0.518 277 Y N 1.505 121.907 120.300 0.170 0.000 2.798 277 Y HA -0.528 4.024 4.550 0.003 0.000 0.472 277 Y C 2.490 178.497 175.900 0.178 0.000 1.128 277 Y CA 2.019 60.228 58.100 0.183 0.000 2.775 277 Y CB -1.440 37.083 38.460 0.105 0.000 1.152 277 Y HN 0.461 nan 8.280 nan 0.000 0.616 278 T N -1.152 113.595 114.554 0.321 0.000 2.833 278 T HA -0.048 4.304 4.350 0.003 0.000 0.269 278 T C 1.574 176.427 174.700 0.255 0.000 1.054 278 T CA 1.247 63.469 62.100 0.203 0.000 1.135 278 T CB -0.841 68.105 68.868 0.131 0.000 0.869 278 T HN 0.739 nan 8.240 nan 0.000 0.466 279 G N 0.522 109.461 108.800 0.232 0.000 2.813 279 G HA2 0.077 4.038 3.960 0.003 0.000 0.209 279 G HA3 0.077 4.038 3.960 0.003 0.000 0.209 279 G C 1.622 176.621 174.900 0.165 0.000 1.150 279 G CA 0.402 45.631 45.100 0.215 0.000 0.785 279 G HN 0.519 nan 8.290 nan 0.000 0.535 280 S N 0.617 116.424 115.700 0.179 0.000 2.348 280 S HA -0.132 4.340 4.470 0.003 0.000 0.221 280 S C 2.155 176.751 174.600 -0.007 0.000 1.033 280 S CA 1.101 59.343 58.200 0.070 0.000 1.010 280 S CB -0.321 62.910 63.200 0.052 0.000 0.891 280 S HN 0.297 nan 8.310 nan 0.000 0.442 281 L N 0.881 122.107 121.223 0.004 0.000 2.081 281 L HA -0.127 4.215 4.340 0.003 0.000 0.212 281 L C 1.758 178.376 176.870 -0.420 0.000 1.080 281 L CA 1.830 56.501 54.840 -0.282 0.000 0.754 281 L CB -0.848 40.890 42.059 -0.535 0.000 0.893 281 L HN 0.352 nan 8.230 nan 0.000 0.433 282 Y N -2.153 118.157 120.300 0.017 0.000 2.448 282 Y HA -0.038 4.514 4.550 0.003 0.000 0.289 282 Y C 2.137 178.019 175.900 -0.029 0.000 1.114 282 Y CA 0.546 58.649 58.100 0.004 0.000 1.235 282 Y CB -0.172 38.303 38.460 0.025 0.000 1.045 282 Y HN 0.229 nan 8.280 nan 0.000 0.554 283 L N -0.313 120.919 121.223 0.015 0.000 1.970 283 L HA -0.230 4.111 4.340 0.003 0.000 0.212 283 L C 2.618 179.394 176.870 -0.157 0.000 1.071 283 L CA 2.231 56.975 54.840 -0.158 0.000 0.751 283 L CB -1.198 40.702 42.059 -0.266 0.000 0.889 283 L HN 0.181 nan 8.230 nan 0.000 0.432 284 S N -1.052 114.552 115.700 -0.160 0.000 2.402 284 S HA -0.213 4.259 4.470 0.003 0.000 0.233 284 S C 2.064 176.562 174.600 -0.171 0.000 1.030 284 S CA 1.598 59.683 58.200 -0.191 0.000 1.003 284 S CB -0.630 62.454 63.200 -0.193 0.000 0.813 284 S HN 0.437 nan 8.310 nan 0.000 0.477 285 L N 1.133 122.286 121.223 -0.117 0.000 2.093 285 L HA 0.150 4.491 4.340 0.003 0.000 0.208 285 L C 2.015 178.875 176.870 -0.017 0.000 1.085 285 L CA 1.582 56.384 54.840 -0.063 0.000 0.755 285 L CB -0.504 41.559 42.059 0.008 0.000 0.904 285 L HN 0.409 nan 8.230 nan 0.000 0.435 286 I N -1.421 119.156 120.570 0.011 0.000 2.252 286 I HA -0.268 3.903 4.170 0.003 0.000 0.245 286 I C 2.660 178.764 176.117 -0.023 0.000 1.102 286 I CA 1.389 62.745 61.300 0.094 0.000 1.385 286 I CB -0.403 37.697 38.000 0.166 0.000 1.064 286 I HN 0.348 nan 8.210 nan 0.000 0.414 287 S N 0.999 116.530 115.700 -0.282 0.000 2.356 287 S HA -0.214 4.258 4.470 0.003 0.000 0.223 287 S C 2.079 176.428 174.600 -0.418 0.000 1.032 287 S CA 1.540 59.259 58.200 -0.802 0.000 1.005 287 S CB -0.390 62.334 63.200 -0.794 0.000 0.867 287 S HN 0.343 nan 8.310 nan 0.000 0.449 288 L N 1.520 122.598 121.223 -0.241 0.000 1.989 288 L HA 0.024 4.366 4.340 0.003 0.000 0.211 288 L C 2.257 179.103 176.870 -0.041 0.000 1.071 288 L CA 1.851 56.607 54.840 -0.140 0.000 0.749 288 L CB -0.657 41.332 42.059 -0.117 0.000 0.890 288 L HN 0.411 nan 8.230 nan 0.000 0.431 289 L N -0.774 120.461 121.223 0.021 0.000 2.131 289 L HA -0.202 4.140 4.340 0.003 0.000 0.210 289 L C 2.407 179.404 176.870 0.212 0.000 1.092 289 L CA 1.512 56.450 54.840 0.163 0.000 0.759 289 L CB -0.498 41.690 42.059 0.214 0.000 0.903 289 L HN 0.407 nan 8.230 nan 0.000 0.435 290 E N -0.812 119.459 120.200 0.118 0.000 2.276 290 E HA -0.039 4.313 4.350 0.003 0.000 0.193 290 E C 1.579 178.211 176.600 0.054 0.000 0.983 290 E CA 0.233 56.709 56.400 0.127 0.000 0.861 290 E CB 0.187 30.035 29.700 0.246 0.000 0.817 290 E HN 0.479 nan 8.360 nan 0.000 0.485 291 N N 0.554 119.233 118.700 -0.035 0.000 2.409 291 N HA 0.004 4.746 4.740 0.003 0.000 0.174 291 N C 0.695 176.205 175.510 -0.001 0.000 1.037 291 N CA 0.276 53.305 53.050 -0.035 0.000 0.898 291 N CB 0.468 38.889 38.487 -0.109 0.000 1.010 291 N HN 0.001 nan 8.380 nan 0.000 0.445 292 R N 0.771 121.279 120.500 0.015 0.000 2.607 292 R HA 0.163 4.505 4.340 0.003 0.000 0.261 292 R C -0.903 175.448 176.300 0.085 0.000 1.051 292 R CA -0.366 55.757 56.100 0.038 0.000 1.110 292 R CB 0.819 31.137 30.300 0.029 0.000 1.158 292 R HN -0.159 nan 8.270 nan 0.000 0.543 293 D N 2.626 123.077 120.400 0.085 0.000 3.068 293 D HA 0.174 4.816 4.640 0.003 0.000 0.327 293 D C -0.355 176.028 176.300 0.139 0.000 1.361 293 D CA -0.106 53.958 54.000 0.107 0.000 0.877 293 D CB 0.241 41.080 40.800 0.065 0.000 1.088 293 D HN 0.331 nan 8.370 nan 0.000 0.489 294 L N 1.080 122.409 121.223 0.177 0.000 2.525 294 L HA -0.027 4.314 4.340 0.003 0.000 0.278 294 L C 1.039 178.038 176.870 0.215 0.000 1.218 294 L CA 0.148 55.075 54.840 0.146 0.000 0.878 294 L CB 0.435 42.537 42.059 0.070 0.000 1.127 294 L HN -0.103 nan 8.230 nan 0.000 0.492 295 Q N 2.139 122.023 119.800 0.139 0.000 2.293 295 Q HA 0.324 4.666 4.340 0.003 0.000 0.251 295 Q C 0.074 176.153 176.000 0.132 0.000 0.930 295 Q CA -0.360 55.530 55.803 0.144 0.000 0.893 295 Q CB 1.397 30.189 28.738 0.091 0.000 1.215 295 Q HN 0.681 nan 8.270 nan 0.000 0.425 296 A N 1.072 123.996 122.820 0.174 0.000 2.598 296 A HA 0.297 4.619 4.320 0.003 0.000 0.239 296 A C 1.284 178.908 177.584 0.067 0.000 1.032 296 A CA 1.246 53.357 52.037 0.123 0.000 0.760 296 A CB -0.594 18.483 19.000 0.128 0.000 0.946 296 A HN 1.063 nan 8.150 nan 0.000 0.512 297 G N 1.557 110.381 108.800 0.039 0.000 2.254 297 G HA2 -0.195 3.767 3.960 0.003 0.000 0.225 297 G HA3 -0.195 3.767 3.960 0.003 0.000 0.225 297 G C 0.134 175.048 174.900 0.024 0.000 1.003 297 G CA 0.387 45.506 45.100 0.032 0.000 0.622 297 G HN 0.908 nan 8.290 nan 0.000 0.507 298 E N 0.610 120.822 120.200 0.020 0.000 2.371 298 E HA 0.505 4.857 4.350 0.003 0.000 0.257 298 E C -0.371 176.251 176.600 0.035 0.000 1.134 298 E CA 0.284 56.700 56.400 0.026 0.000 0.919 298 E CB 0.671 30.391 29.700 0.033 0.000 1.025 298 E HN 0.103 nan 8.360 nan 0.000 0.438 299 T N 1.643 116.242 114.554 0.074 0.000 2.792 299 T HA 0.418 4.769 4.350 0.003 0.000 0.280 299 T C -0.091 174.765 174.700 0.261 0.000 0.990 299 T CA -0.512 61.676 62.100 0.148 0.000 0.960 299 T CB 0.390 69.323 68.868 0.108 0.000 0.939 299 T HN 0.235 nan 8.240 nan 0.000 0.439 300 I N 2.357 123.034 120.570 0.178 0.000 2.385 300 I HA 0.505 4.677 4.170 0.003 0.000 0.294 300 I C 0.956 177.063 176.117 -0.017 0.000 0.988 300 I CA -0.584 60.760 61.300 0.074 0.000 1.265 300 I CB 1.372 39.344 38.000 -0.048 0.000 1.388 300 I HN 0.659 nan 8.210 nan 0.000 0.480 301 G N 6.826 115.405 108.800 -0.367 0.000 2.335 301 G HA2 0.646 4.608 3.960 0.003 0.000 0.314 301 G HA3 0.646 4.608 3.960 0.003 0.000 0.314 301 G C -0.983 173.280 174.900 -1.062 0.000 1.129 301 G CA -0.364 44.142 45.100 -0.990 0.000 0.912 301 G HN 0.328 nan 8.290 nan 0.000 0.443 302 L N 2.149 122.527 121.223 -1.408 0.000 2.322 302 L HA 0.540 4.882 4.340 0.003 0.000 0.281 302 L C -0.667 175.532 176.870 -1.119 0.000 1.014 302 L CA -0.789 53.344 54.840 -1.179 0.000 0.815 302 L CB 1.911 43.231 42.059 -1.232 0.000 1.247 302 L HN 0.474 nan 8.230 nan 0.000 0.421 303 F N 2.254 121.731 119.950 -0.788 0.000 2.444 303 F HA 0.659 5.188 4.527 0.002 0.000 0.342 303 F C -0.007 175.704 175.800 -0.149 0.000 1.121 303 F CA -0.366 57.427 58.000 -0.345 0.000 0.997 303 F CB 1.760 40.641 39.000 -0.199 0.000 1.130 303 F HN 0.386 nan 8.300 nan 0.000 0.454 304 S N 6.114 121.337 115.700 -0.795 0.000 2.473 304 S HA 0.572 5.044 4.470 0.003 0.000 0.307 304 S C -1.849 172.300 174.600 -0.751 0.000 1.094 304 S CA -0.321 57.575 58.200 -0.507 0.000 1.070 304 S CB 0.553 63.717 63.200 -0.061 0.000 1.019 304 S HN 0.611 nan 8.310 nan 0.000 0.480 305 Y N 2.439 122.350 120.300 -0.647 0.000 2.462 305 Y HA 0.692 5.243 4.550 0.003 0.000 0.346 305 Y C -0.172 175.533 175.900 -0.326 0.000 0.976 305 Y CA -0.556 57.250 58.100 -0.489 0.000 1.044 305 Y CB 1.950 40.222 38.460 -0.314 0.000 1.230 305 Y HN 0.758 nan 8.280 nan 0.000 0.455 306 G N 2.734 110.927 108.800 -1.013 0.000 2.732 306 G HA2 0.418 4.380 3.960 0.003 0.000 0.295 306 G HA3 0.418 4.380 3.960 0.003 0.000 0.295 306 G C -1.256 173.009 174.900 -1.059 0.000 1.456 306 G CA -0.820 43.785 45.100 -0.824 0.000 1.050 306 G HN 0.691 nan 8.290 nan 0.000 0.525 307 S N -0.142 115.149 115.700 -0.682 0.000 2.711 307 S HA 0.318 4.790 4.470 0.003 0.000 0.320 307 S C 1.621 176.115 174.600 -0.176 0.000 1.240 307 S CA 1.910 59.966 58.200 -0.240 0.000 1.034 307 S CB 0.523 63.663 63.200 -0.100 0.000 0.741 307 S HN 2.148 nan 8.310 nan 0.000 0.496 308 G N 1.691 110.435 108.800 -0.093 0.000 2.391 308 G HA2 -0.165 3.796 3.960 0.003 0.000 0.204 308 G HA3 -0.165 3.796 3.960 0.003 0.000 0.204 308 G C -0.023 174.725 174.900 -0.254 0.000 1.012 308 G CA 0.235 45.214 45.100 -0.202 0.000 0.651 308 G HN 1.698 nan 8.290 nan 0.000 0.494 309 S N -1.075 114.499 115.700 -0.210 0.000 2.550 309 S HA 0.830 5.301 4.470 0.003 0.000 0.270 309 S C -1.043 173.367 174.600 -0.317 0.000 1.145 309 S CA -0.065 57.982 58.200 -0.255 0.000 0.852 309 S CB 2.898 66.068 63.200 -0.049 0.000 1.119 309 S HN 1.364 nan 8.310 nan 0.000 0.465 310 V N 0.757 120.373 119.914 -0.496 0.000 2.925 310 V HA 1.029 5.151 4.120 0.003 0.000 0.311 310 V C 0.068 175.823 176.094 -0.564 0.000 1.104 310 V CA -0.223 61.743 62.300 -0.557 0.000 0.954 310 V CB 1.014 32.313 31.823 -0.873 0.000 1.022 310 V HN 1.510 nan 8.190 nan 0.000 0.427 311 V N 1.687 121.448 119.914 -0.255 0.000 3.188 311 V HA 1.019 5.141 4.120 0.003 0.000 0.305 311 V C -0.951 175.236 176.094 0.156 0.000 1.232 311 V CA -0.883 61.411 62.300 -0.009 0.000 1.043 311 V CB 2.269 nan 31.823 nan 0.000 1.068 311 V HN 0.945 nan 8.190 nan 0.000 0.439 312 E N 1.369 121.711 120.200 0.237 0.000 2.363 312 E HA 0.686 5.037 4.350 0.003 0.000 0.281 312 E C -2.458 174.414 176.600 0.453 0.000 0.953 312 E CA -0.448 56.187 56.400 0.392 0.000 0.778 312 E CB 2.473 32.446 29.700 0.454 0.000 1.220 312 E HN 0.781 nan 8.360 nan 0.000 0.431 313 F N 5.393 125.537 119.950 0.323 0.000 2.477 313 F HA 0.541 5.069 4.527 0.002 0.000 0.335 313 F C -1.474 174.387 175.800 0.102 0.000 1.130 313 F CA -0.303 57.776 58.000 0.132 0.000 0.948 313 F CB 0.829 39.853 39.000 0.041 0.000 1.154 313 F HN 0.493 nan 8.300 nan 0.000 0.439 314 Y N 2.230 122.291 120.300 -0.399 0.000 2.669 314 Y HA 0.830 5.381 4.550 0.002 0.000 0.335 314 Y C -1.098 174.596 175.900 -0.343 0.000 1.116 314 Y CA -1.174 56.849 58.100 -0.129 0.000 1.081 314 Y CB 1.088 39.558 38.460 0.016 0.000 1.297 314 Y HN 0.473 nan 8.280 nan 0.000 0.484 315 S N 1.005 116.837 115.700 0.220 0.000 2.667 315 S HA 0.993 5.465 4.470 0.003 0.000 0.292 315 S C -1.126 173.642 174.600 0.280 0.000 1.126 315 S CA -0.262 58.050 58.200 0.185 0.000 0.881 315 S CB 1.733 65.251 63.200 0.530 0.000 1.132 315 S HN 1.819 nan 8.310 nan 0.000 0.492 316 A N 0.730 123.665 122.820 0.192 0.000 2.589 316 A HA 0.741 5.063 4.320 0.003 0.000 0.296 316 A C -0.793 176.847 177.584 0.094 0.000 1.062 316 A CA -0.710 51.418 52.037 0.152 0.000 0.686 316 A CB 1.445 20.540 19.000 0.159 0.000 1.282 316 A HN 0.831 nan 8.150 nan 0.000 0.404 317 T N 2.247 116.836 114.554 0.058 0.000 2.841 317 T HA 0.510 4.862 4.350 0.003 0.000 0.285 317 T C -0.262 174.423 174.700 -0.025 0.000 0.991 317 T CA -0.280 61.837 62.100 0.029 0.000 0.966 317 T CB 0.748 69.644 68.868 0.045 0.000 0.962 317 T HN 0.512 nan 8.240 nan 0.000 0.438 318 L N 3.413 124.587 121.223 -0.082 0.000 2.455 318 L HA 0.286 4.628 4.340 0.003 0.000 0.272 318 L C 0.200 177.026 176.870 -0.073 0.000 1.174 318 L CA -0.305 54.416 54.840 -0.198 0.000 0.869 318 L CB 0.462 42.318 42.059 -0.338 0.000 1.130 318 L HN 0.347 nan 8.230 nan 0.000 0.474 319 V N 2.631 122.526 119.914 -0.032 0.000 2.743 319 V HA 0.130 4.251 4.120 0.003 0.000 0.301 319 V C 0.246 176.444 176.094 0.173 0.000 1.057 319 V CA -0.776 61.563 62.300 0.066 0.000 1.006 319 V CB 1.689 33.544 31.823 0.053 0.000 1.024 319 V HN 0.746 nan 8.190 nan 0.000 0.473 320 E N 2.304 122.586 120.200 0.138 0.000 2.415 320 E HA 0.370 4.721 4.350 0.003 0.000 0.263 320 E C 1.064 177.766 176.600 0.171 0.000 0.995 320 E CA 1.009 57.502 56.400 0.155 0.000 0.915 320 E CB 0.281 30.041 29.700 0.100 0.000 0.951 320 E HN 1.028 nan 8.360 nan 0.000 0.449 321 G N 3.536 112.440 108.800 0.174 0.000 2.179 321 G HA2 -0.404 3.557 3.960 0.003 0.000 0.260 321 G HA3 -0.404 3.557 3.960 0.003 0.000 0.260 321 G C 0.537 175.573 174.900 0.227 0.000 0.977 321 G CA 0.646 45.839 45.100 0.155 0.000 0.641 321 G HN 0.845 nan 8.290 nan 0.000 0.533 322 Y N 0.419 120.806 120.300 0.144 0.000 2.256 322 Y HA 0.030 4.581 4.550 0.002 0.000 0.288 322 Y C 2.422 178.435 175.900 0.188 0.000 1.155 322 Y CA 1.706 59.904 58.100 0.164 0.000 1.203 322 Y CB -0.298 38.220 38.460 0.097 0.000 0.980 322 Y HN 0.160 nan 8.280 nan 0.000 0.530 323 K N 0.709 120.691 120.400 -0.697 0.000 2.218 323 K HA -0.170 4.151 4.320 0.003 0.000 0.205 323 K C 0.993 177.484 176.600 -0.182 0.000 1.046 323 K CA 1.515 57.486 56.287 -0.527 0.000 0.933 323 K CB -0.462 31.751 32.500 -0.479 0.000 0.728 323 K HN 0.585 nan 8.250 nan 0.000 0.454 324 D N -0.360 119.978 120.400 -0.103 0.000 2.349 324 D HA -0.042 4.599 4.640 0.003 0.000 0.224 324 D C 0.699 176.768 176.300 -0.386 0.000 1.029 324 D CA 0.532 54.399 54.000 -0.221 0.000 0.879 324 D CB 0.138 40.772 40.800 -0.276 0.000 0.906 324 D HN 0.391 nan 8.370 nan 0.000 0.528 325 H N -0.352 118.724 119.070 0.010 0.000 2.567 325 H HA 0.280 4.838 4.556 0.002 0.000 0.267 325 H C 0.322 175.699 175.328 0.082 0.000 1.148 325 H CA -0.056 56.023 56.048 0.052 0.000 1.031 325 H CB 1.270 31.080 29.762 0.080 0.000 1.691 325 H HN 0.001 nan 8.280 nan 0.000 0.588 326 L N 0.381 121.682 121.223 0.129 0.000 2.303 326 L HA 0.372 4.714 4.340 0.003 0.000 0.266 326 L C -0.406 176.484 176.870 0.034 0.000 1.011 326 L CA -0.935 53.997 54.840 0.153 0.000 0.818 326 L CB 1.795 43.970 42.059 0.194 0.000 1.326 326 L HN -0.094 nan 8.230 nan 0.000 0.435 327 D N 0.072 120.441 120.400 -0.051 0.000 2.551 327 D HA 0.105 4.747 4.640 0.003 0.000 0.294 327 D C 0.651 176.766 176.300 -0.308 0.000 1.201 327 D CA -0.165 53.678 54.000 -0.262 0.000 0.941 327 D CB 1.262 41.787 40.800 -0.458 0.000 0.995 327 D HN 0.461 nan 8.370 nan 0.000 0.502 328 Q N 1.321 121.098 119.800 -0.038 0.000 2.084 328 Q HA -0.207 4.134 4.340 0.003 0.000 0.202 328 Q C 1.810 177.818 176.000 0.013 0.000 0.978 328 Q CA 1.575 57.435 55.803 0.096 0.000 0.844 328 Q CB 0.168 28.983 28.738 0.128 0.000 0.898 328 Q HN 0.422 nan 8.270 nan 0.000 0.426 329 A N 0.946 123.735 122.820 -0.051 0.000 1.877 329 A HA -0.148 4.174 4.320 0.003 0.000 0.216 329 A C 2.338 179.861 177.584 -0.102 0.000 1.186 329 A CA 1.811 53.812 52.037 -0.060 0.000 0.620 329 A CB -1.161 17.803 19.000 -0.061 0.000 0.822 329 A HN 0.580 nan 8.150 nan 0.000 0.443 330 A N -0.359 122.353 122.820 -0.180 0.000 1.892 330 A HA -0.254 4.067 4.320 0.003 0.000 0.218 330 A C 1.913 179.374 177.584 -0.206 0.000 1.188 330 A CA 1.981 53.885 52.037 -0.222 0.000 0.631 330 A CB -1.177 17.644 19.000 -0.299 0.000 0.822 330 A HN 0.781 nan 8.150 nan 0.000 0.447 331 H N -0.548 118.443 119.070 -0.133 0.000 2.389 331 H HA -0.042 4.516 4.556 0.003 0.000 0.299 331 H C 2.121 177.299 175.328 -0.250 0.000 1.081 331 H CA 1.342 57.241 56.048 -0.248 0.000 1.345 331 H CB 0.020 29.714 29.762 -0.113 0.000 1.393 331 H HN 0.456 nan 8.280 nan 0.000 0.520 332 K N 0.637 121.005 120.400 -0.054 0.000 2.057 332 K HA -0.046 4.275 4.320 0.003 0.000 0.206 332 K C 2.526 179.069 176.600 -0.096 0.000 1.050 332 K CA 0.886 57.124 56.287 -0.083 0.000 0.935 332 K CB -0.057 32.427 32.500 -0.028 0.000 0.715 332 K HN 0.222 nan 8.250 nan 0.000 0.439 333 A N 1.504 124.273 122.820 -0.084 0.000 1.930 333 A HA -0.140 4.182 4.320 0.003 0.000 0.217 333 A C 2.091 179.626 177.584 -0.083 0.000 1.175 333 A CA 1.011 53.002 52.037 -0.077 0.000 0.627 333 A CB -0.451 18.506 19.000 -0.073 0.000 0.815 333 A HN 0.220 nan 8.150 nan 0.000 0.443 334 L N -0.405 120.753 121.223 -0.107 0.000 2.083 334 L HA -0.108 4.233 4.340 0.003 0.000 0.209 334 L C 2.190 178.997 176.870 -0.105 0.000 1.083 334 L CA 1.701 56.469 54.840 -0.121 0.000 0.752 334 L CB -0.357 41.580 42.059 -0.204 0.000 0.899 334 L HN 0.411 nan 8.230 nan 0.000 0.433 335 L N -1.078 120.078 121.223 -0.113 0.000 2.102 335 L HA -0.064 4.278 4.340 0.003 0.000 0.202 335 L C 2.233 179.044 176.870 -0.098 0.000 1.076 335 L CA 0.794 55.569 54.840 -0.109 0.000 0.761 335 L CB -0.772 41.183 42.059 -0.174 0.000 0.921 335 L HN 0.256 nan 8.230 nan 0.000 0.444 336 N N 0.666 119.301 118.700 -0.107 0.000 2.289 336 N HA -0.173 4.569 4.740 0.003 0.000 0.184 336 N C 0.970 176.479 175.510 -0.003 0.000 1.016 336 N CA 1.164 54.174 53.050 -0.066 0.000 0.872 336 N CB -0.437 38.007 38.487 -0.072 0.000 0.973 336 N HN 0.387 nan 8.380 nan 0.000 0.433 337 N N 0.308 119.000 118.700 -0.012 0.000 2.421 337 N HA 0.061 4.802 4.740 0.003 0.000 0.201 337 N C -0.064 175.464 175.510 0.030 0.000 1.198 337 N CA 0.010 53.063 53.050 0.004 0.000 0.838 337 N CB 0.346 38.821 38.487 -0.020 0.000 1.011 337 N HN 0.151 nan 8.380 nan 0.000 0.463 338 R N -0.582 119.976 120.500 0.097 0.000 2.543 338 R HA 0.337 4.678 4.340 0.003 0.000 0.268 338 R C -0.291 176.096 176.300 0.144 0.000 1.067 338 R CA -0.171 56.010 56.100 0.135 0.000 1.142 338 R CB 0.958 31.444 30.300 0.310 0.000 1.110 338 R HN -0.028 nan 8.270 nan 0.000 0.549 339 T N 1.364 115.962 114.554 0.074 0.000 2.758 339 T HA 0.095 4.447 4.350 0.003 0.000 0.285 339 T C -0.329 174.226 174.700 -0.241 0.000 0.981 339 T CA -0.567 61.559 62.100 0.042 0.000 0.965 339 T CB 1.138 70.129 68.868 0.205 0.000 0.927 339 T HN 0.420 nan 8.240 nan 0.000 0.448 340 E N 2.764 122.680 120.200 -0.474 0.000 2.384 340 E HA 0.288 4.640 4.350 0.003 0.000 0.266 340 E C -0.085 176.327 176.600 -0.313 0.000 1.012 340 E CA -0.444 55.516 56.400 -0.733 0.000 0.901 340 E CB 0.585 30.035 29.700 -0.417 0.000 0.967 340 E HN 0.500 nan 8.360 nan 0.000 0.435 341 V N 1.252 121.007 119.914 -0.265 0.000 2.919 341 V HA 0.566 4.687 4.120 0.003 0.000 0.316 341 V C 0.152 176.236 176.094 -0.017 0.000 1.077 341 V CA -0.671 61.572 62.300 -0.095 0.000 0.977 341 V CB 1.459 33.262 31.823 -0.033 0.000 1.039 341 V HN 0.754 nan 8.190 nan 0.000 0.441 342 S N 1.523 117.236 115.700 0.021 0.000 2.624 342 S HA 0.301 4.773 4.470 0.003 0.000 0.263 342 S C 1.003 175.664 174.600 0.102 0.000 1.287 342 S CA 0.131 58.356 58.200 0.041 0.000 0.990 342 S CB 1.248 64.464 63.200 0.026 0.000 0.950 342 S HN 0.954 nan 8.310 nan 0.000 0.561 343 V N 1.236 121.213 119.914 0.105 0.000 2.427 343 V HA -0.132 3.990 4.120 0.003 0.000 0.248 343 V C 2.253 178.471 176.094 0.207 0.000 1.051 343 V CA 2.058 64.473 62.300 0.192 0.000 1.048 343 V CB -1.008 30.896 31.823 0.135 0.000 0.666 343 V HN 0.832 nan 8.190 nan 0.000 0.456 344 D N 0.720 121.179 120.400 0.099 0.000 2.084 344 D HA -0.161 4.480 4.640 0.003 0.000 0.194 344 D C 2.295 178.611 176.300 0.027 0.000 0.990 344 D CA 1.790 55.817 54.000 0.046 0.000 0.826 344 D CB -0.282 40.524 40.800 0.009 0.000 0.971 344 D HN 0.436 nan 8.370 nan 0.000 0.453 345 A N 0.747 123.587 122.820 0.035 0.000 1.917 345 A HA -0.250 4.071 4.320 0.003 0.000 0.219 345 A C 2.208 179.890 177.584 0.164 0.000 1.182 345 A CA 1.796 53.836 52.037 0.004 0.000 0.633 345 A CB -1.255 17.759 19.000 0.024 0.000 0.819 345 A HN 0.440 nan 8.150 nan 0.000 0.448 346 Y N 1.085 121.481 120.300 0.159 0.000 2.165 346 Y HA -0.229 4.322 4.550 0.003 0.000 0.286 346 Y C 2.020 178.051 175.900 0.218 0.000 1.155 346 Y CA 2.261 60.496 58.100 0.226 0.000 1.164 346 Y CB -0.499 38.035 38.460 0.122 0.000 0.978 346 Y HN 0.490 nan 8.280 nan 0.000 0.513 347 E N -0.366 119.633 120.200 -0.335 0.000 2.150 347 E HA -0.140 4.212 4.350 0.003 0.000 0.193 347 E C 2.051 178.584 176.600 -0.111 0.000 0.985 347 E CA 1.622 57.818 56.400 -0.340 0.000 0.814 347 E CB -0.203 29.380 29.700 -0.196 0.000 0.752 347 E HN 0.518 nan 8.360 nan 0.000 0.466 348 T N 0.973 115.464 114.554 -0.105 0.000 2.674 348 T HA -0.153 4.199 4.350 0.003 0.000 0.265 348 T C 1.578 176.208 174.700 -0.117 0.000 1.039 348 T CA 1.151 63.163 62.100 -0.147 0.000 1.150 348 T CB -0.522 68.189 68.868 -0.262 0.000 0.864 348 T HN 0.124 nan 8.240 nan 0.000 0.427 349 F N 0.409 120.358 119.950 -0.003 0.000 2.087 349 F HA -0.133 4.396 4.527 0.003 0.000 0.299 349 F C 2.122 177.965 175.800 0.072 0.000 1.100 349 F CA 1.266 59.294 58.000 0.046 0.000 1.226 349 F CB -0.571 38.472 39.000 0.072 0.000 0.983 349 F HN 0.056 nan 8.300 nan 0.000 0.479 350 F N 1.083 121.052 119.950 0.031 0.000 2.069 350 F HA -0.248 4.281 4.527 0.003 0.000 0.298 350 F C 2.246 178.092 175.800 0.076 0.000 1.113 350 F CA 1.886 59.872 58.000 -0.023 0.000 1.214 350 F CB -0.416 38.428 39.000 -0.260 0.000 0.978 350 F HN -0.207 nan 8.300 nan 0.000 0.474 351 K N -0.412 120.084 120.400 0.159 0.000 2.062 351 K HA -0.098 4.224 4.320 0.003 0.000 0.205 351 K C 2.169 178.789 176.600 0.033 0.000 1.051 351 K CA 1.166 57.510 56.287 0.096 0.000 0.941 351 K CB -0.200 32.348 32.500 0.079 0.000 0.719 351 K HN 0.153 nan 8.250 nan 0.000 0.440 352 R N 0.003 120.519 120.500 0.028 0.000 2.094 352 R HA -0.183 4.159 4.340 0.003 0.000 0.239 352 R C 2.218 178.514 176.300 -0.006 0.000 1.137 352 R CA 1.939 58.038 56.100 -0.001 0.000 0.943 352 R CB -0.554 29.748 30.300 0.004 0.000 0.850 352 R HN 0.183 nan 8.270 nan 0.000 0.433 353 F N 2.118 122.016 119.950 -0.086 0.000 2.126 353 F HA -0.270 4.258 4.527 0.003 0.000 0.299 353 F C 1.849 177.549 175.800 -0.166 0.000 1.096 353 F CA 1.698 59.622 58.000 -0.126 0.000 1.255 353 F CB -0.085 38.842 39.000 -0.121 0.000 0.997 353 F HN -0.000 nan 8.300 nan 0.000 0.479 354 D N 0.177 120.586 120.400 0.016 0.000 2.149 354 D HA -0.175 4.467 4.640 0.003 0.000 0.198 354 D C 1.387 177.622 176.300 -0.108 0.000 0.990 354 D CA 1.627 55.604 54.000 -0.040 0.000 0.839 354 D CB -0.387 40.401 40.800 -0.022 0.000 0.948 354 D HN 0.431 nan 8.370 nan 0.000 0.460 355 D N -0.222 120.112 120.400 -0.110 0.000 2.363 355 D HA 0.035 4.677 4.640 0.003 0.000 0.214 355 D C 0.436 176.627 176.300 -0.182 0.000 1.093 355 D CA -0.037 53.893 54.000 -0.118 0.000 0.837 355 D CB 1.166 41.925 40.800 -0.069 0.000 0.948 355 D HN -0.123 nan 8.370 nan 0.000 0.507 356 V N 1.552 121.279 119.914 -0.311 0.000 5.616 356 V HA -0.282 3.840 4.120 0.003 0.000 0.301 356 V C 0.090 175.897 176.094 -0.479 0.000 0.564 356 V CA 0.855 62.864 62.300 -0.486 0.000 0.653 356 V CB -2.119 29.468 31.823 -0.393 0.000 0.372 356 V HN 0.343 nan 8.190 nan 0.000 1.029 357 E N 0.312 120.319 120.200 -0.322 0.000 2.044 357 E HA 0.477 4.829 4.350 0.003 0.000 0.282 357 E C -0.212 176.287 176.600 -0.170 0.000 1.031 357 E CA -0.530 55.777 56.400 -0.155 0.000 0.824 357 E CB 0.573 30.233 29.700 -0.067 0.000 1.076 357 E HN 0.518 nan 8.360 nan 0.000 0.395 358 F N 2.134 122.084 119.950 -0.000 0.000 2.418 358 F HA 0.159 4.687 4.527 0.003 0.000 0.341 358 F C 0.899 176.710 175.800 0.018 0.000 1.120 358 F CA 0.127 58.138 58.000 0.018 0.000 1.232 358 F CB 0.750 39.759 39.000 0.015 0.000 1.175 358 F HN 0.330 nan 8.300 nan 0.000 0.569 359 D N 2.231 122.761 120.400 0.217 0.000 2.318 359 D HA 0.064 4.706 4.640 0.003 0.000 0.233 359 D C 0.299 176.676 176.300 0.128 0.000 1.348 359 D CA -0.198 53.880 54.000 0.129 0.000 0.983 359 D CB 0.594 41.429 40.800 0.059 0.000 1.416 359 D HN 0.648 nan 8.370 nan 0.000 0.558 360 E N 1.423 121.692 120.200 0.116 0.000 2.209 360 E HA -0.194 4.158 4.350 0.003 0.000 0.196 360 E C 0.790 177.433 176.600 0.072 0.000 0.993 360 E CA 1.270 57.722 56.400 0.087 0.000 0.819 360 E CB 0.493 30.232 29.700 0.064 0.000 0.745 360 E HN 0.609 nan 8.360 nan 0.000 0.477 361 E N 0.972 121.211 120.200 0.066 0.000 2.086 361 E HA -0.140 4.211 4.350 0.003 0.000 0.190 361 E C 2.075 178.723 176.600 0.079 0.000 0.975 361 E CA 0.510 56.947 56.400 0.062 0.000 0.813 361 E CB -0.109 29.614 29.700 0.039 0.000 0.768 361 E HN 0.140 nan 8.360 nan 0.000 0.457 362 Q N 0.704 120.544 119.800 0.066 0.000 2.167 362 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 362 Q C 0.832 176.982 176.000 0.249 0.000 0.970 362 Q CA 1.214 57.056 55.803 0.065 0.000 0.855 362 Q CB 0.179 28.869 28.738 -0.079 0.000 0.911 362 Q HN 0.180 nan 8.270 nan 0.000 0.438 363 D N -0.225 120.331 120.400 0.260 0.000 2.347 363 D HA 0.086 4.727 4.640 0.003 0.000 0.213 363 D C 0.192 176.623 176.300 0.219 0.000 0.985 363 D CA 0.857 55.057 54.000 0.333 0.000 0.879 363 D CB 0.172 41.106 40.800 0.225 0.000 0.919 363 D HN 0.307 nan 8.370 nan 0.000 0.526 364 A N 0.372 123.287 122.820 0.158 0.000 2.519 364 A HA -0.202 4.120 4.320 0.003 0.000 0.297 364 A C 1.714 179.296 177.584 -0.004 0.000 1.472 364 A CA 0.757 52.857 52.037 0.106 0.000 0.739 364 A CB -2.101 17.000 19.000 0.168 0.000 1.096 364 A HN 0.352 nan 8.150 nan 0.000 0.414 365 V N -2.275 117.589 119.914 -0.083 0.000 2.667 365 V HA -0.181 3.941 4.120 0.003 0.000 0.252 365 V C 2.001 178.002 176.094 -0.155 0.000 1.065 365 V CA 2.553 64.655 62.300 -0.330 0.000 1.083 365 V CB -0.796 30.706 31.823 -0.534 0.000 0.692 365 V HN 0.976 nan 8.190 nan 0.000 0.468 366 H N 1.757 120.767 119.070 -0.100 0.000 2.489 366 H HA -0.105 4.453 4.556 0.003 0.000 0.295 366 H C 2.033 177.342 175.328 -0.032 0.000 1.082 366 H CA 2.194 58.217 56.048 -0.042 0.000 1.295 366 H CB -0.261 29.496 29.762 -0.008 0.000 1.380 366 H HN 0.676 nan 8.280 nan 0.000 0.548 367 E N -0.686 119.464 120.200 -0.083 0.000 2.427 367 E HA -0.057 4.295 4.350 0.003 0.000 0.196 367 E C 0.410 176.977 176.600 -0.055 0.000 1.028 367 E CA 0.652 56.985 56.400 -0.112 0.000 0.864 367 E CB 0.320 29.979 29.700 -0.068 0.000 0.813 367 E HN 0.498 nan 8.360 nan 0.000 0.514 368 D N 0.285 120.649 120.400 -0.059 0.000 2.427 368 D HA 0.088 4.729 4.640 0.003 0.000 0.224 368 D C 1.035 177.402 176.300 0.112 0.000 1.157 368 D CA -0.015 53.998 54.000 0.022 0.000 0.828 368 D CB 0.198 40.958 40.800 -0.066 0.000 0.974 368 D HN 0.000 nan 8.370 nan 0.000 0.498 369 R N -0.169 120.367 120.500 0.059 0.000 2.159 369 R HA -0.097 4.244 4.340 0.003 0.000 0.237 369 R C 1.345 177.652 176.300 0.011 0.000 1.131 369 R CA 0.994 57.131 56.100 0.061 0.000 0.982 369 R CB 0.002 30.295 30.300 -0.012 0.000 0.868 369 R HN 0.347 nan 8.270 nan 0.000 0.453 370 H N -0.579 118.569 119.070 0.129 0.000 2.539 370 H HA 0.131 4.688 4.556 0.003 0.000 0.269 370 H C 0.646 176.002 175.328 0.046 0.000 0.980 370 H CA 0.487 56.572 56.048 0.062 0.000 1.152 370 H CB 0.183 29.960 29.762 0.025 0.000 1.407 370 H HN 0.234 nan 8.280 nan 0.000 0.564 371 I N -3.541 117.154 120.570 0.209 0.000 3.002 371 I HA 0.368 4.540 4.170 0.003 0.000 0.310 371 I C -0.681 175.538 176.117 0.170 0.000 1.087 371 I CA -1.235 60.151 61.300 0.142 0.000 1.017 371 I CB 1.683 39.767 38.000 0.140 0.000 1.226 371 I HN -0.358 nan 8.210 nan 0.000 0.443 372 F N 3.129 123.130 119.950 0.084 0.000 2.484 372 F HA 0.398 4.926 4.527 0.003 0.000 0.360 372 F C -0.127 175.863 175.800 0.315 0.000 1.101 372 F CA 0.513 58.585 58.000 0.120 0.000 1.251 372 F CB 0.647 39.635 39.000 -0.020 0.000 1.132 372 F HN 0.506 nan 8.300 nan 0.000 0.570 373 Y N 1.770 122.382 120.300 0.519 0.000 2.571 373 Y HA 0.597 5.149 4.550 0.003 0.000 0.341 373 Y C -1.782 174.376 175.900 0.429 0.000 1.076 373 Y CA -2.237 56.111 58.100 0.413 0.000 1.029 373 Y CB 0.523 39.134 38.460 0.250 0.000 1.308 373 Y HN 0.434 nan 8.280 nan 0.000 0.461 374 L N 3.292 124.870 121.223 0.593 0.000 2.369 374 L HA 0.388 4.730 4.340 0.003 0.000 0.279 374 L C 0.747 177.870 176.870 0.421 0.000 1.108 374 L CA 1.097 56.087 54.840 0.251 0.000 0.852 374 L CB 0.763 42.968 42.059 0.245 0.000 1.169 374 L HN 0.914 nan 8.230 nan 0.000 0.452 375 S N 2.634 118.413 115.700 0.132 0.000 2.514 375 S HA 0.328 4.800 4.470 0.003 0.000 0.223 375 S C 0.493 174.944 174.600 -0.248 0.000 1.046 375 S CA -0.092 58.190 58.200 0.137 0.000 0.914 375 S CB -0.075 63.125 63.200 0.000 0.000 0.807 375 S HN 0.686 nan 8.310 nan 0.000 0.497 376 N N -0.688 117.765 118.700 -0.411 0.000 3.265 376 N HA 0.409 5.151 4.740 0.003 0.000 0.235 376 N C -2.363 172.933 175.510 -0.356 0.000 1.343 376 N CA -0.522 52.055 53.050 -0.788 0.000 0.904 376 N CB 0.962 39.157 38.487 -0.487 0.000 1.492 376 N HN 0.187 nan 8.380 nan 0.000 0.504 377 I N 1.085 121.514 120.570 -0.235 0.000 2.378 377 I HA 0.406 4.577 4.170 0.003 0.000 0.291 377 I C -0.371 175.706 176.117 -0.068 0.000 0.992 377 I CA -0.478 60.803 61.300 -0.033 0.000 1.154 377 I CB 1.733 39.804 38.000 0.118 0.000 1.315 377 I HN 0.395 nan 8.210 nan 0.000 0.448 378 E N 5.485 125.651 120.200 -0.057 0.000 2.263 378 E HA 0.317 4.669 4.350 0.003 0.000 0.268 378 E C -0.811 175.775 176.600 -0.023 0.000 0.884 378 E CA -0.609 55.763 56.400 -0.047 0.000 0.766 378 E CB 1.264 30.925 29.700 -0.065 0.000 1.196 378 E HN 0.639 nan 8.360 nan 0.000 0.416 379 N N 4.085 122.776 118.700 -0.014 0.000 2.725 379 N HA -0.239 4.502 4.740 0.003 0.000 0.251 379 N C -0.725 174.786 175.510 0.001 0.000 1.031 379 N CA 0.598 53.645 53.050 -0.005 0.000 0.720 379 N CB -0.771 37.712 38.487 -0.007 0.000 0.930 379 N HN 0.696 nan 8.380 nan 0.000 0.543 380 N N -3.171 115.533 118.700 0.005 0.000 2.741 380 N HA -0.180 4.562 4.740 0.003 0.000 0.251 380 N C -1.026 174.494 175.510 0.017 0.000 1.112 380 N CA 1.214 54.272 53.050 0.013 0.000 0.750 380 N CB -0.996 37.498 38.487 0.013 0.000 1.119 380 N HN 0.226 nan 8.380 nan 0.000 0.561 381 V N 1.307 121.227 119.914 0.010 0.000 2.444 381 V HA 0.276 4.398 4.120 0.003 0.000 0.294 381 V C 0.796 176.887 176.094 -0.005 0.000 1.022 381 V CA -0.741 61.568 62.300 0.015 0.000 0.850 381 V CB 2.021 33.851 31.823 0.012 0.000 0.992 381 V HN 0.050 nan 8.190 nan 0.000 0.426 382 R N 3.290 123.797 120.500 0.011 0.000 2.449 382 R HA 0.265 4.607 4.340 0.003 0.000 0.296 382 R C -0.209 175.967 176.300 -0.206 0.000 1.047 382 R CA -0.064 55.977 56.100 -0.099 0.000 1.018 382 R CB 0.871 31.148 30.300 -0.038 0.000 0.962 382 R HN 0.689 nan 8.270 nan 0.000 0.428 383 E N 2.186 122.197 120.200 -0.316 0.000 2.231 383 E HA 0.214 4.565 4.350 0.003 0.000 0.277 383 E C -1.164 175.128 176.600 -0.514 0.000 0.999 383 E CA -0.432 55.808 56.400 -0.266 0.000 0.827 383 E CB 1.169 30.775 29.700 -0.157 0.000 1.101 383 E HN 0.380 nan 8.360 nan 0.000 0.393 384 Y N 0.633 120.945 120.300 0.020 0.000 2.341 384 Y HA 0.170 4.722 4.550 0.003 0.000 0.338 384 Y C -0.044 175.808 175.900 -0.080 0.000 0.965 384 Y CA -0.976 57.140 58.100 0.027 0.000 1.108 384 Y CB 1.209 39.733 38.460 0.107 0.000 1.180 384 Y HN 0.602 nan 8.280 nan 0.000 0.458 385 H N 3.161 122.063 119.070 -0.280 0.000 2.764 385 H HA 0.430 4.988 4.556 0.003 0.000 0.341 385 H C -0.561 174.568 175.328 -0.331 0.000 1.072 385 H CA -0.398 55.357 56.048 -0.488 0.000 1.444 385 H CB 0.694 29.725 29.762 -1.217 0.000 1.458 385 H HN 0.648 nan 8.280 nan 0.000 0.572 386 R N 4.769 124.693 120.500 -0.960 0.000 2.536 386 R HA 0.281 4.623 4.340 0.003 0.000 0.279 386 R C -2.488 173.071 176.300 -1.236 0.000 1.001 386 R CA -2.097 53.395 56.100 -1.013 0.000 1.027 386 R CB 0.905 30.874 30.300 -0.553 0.000 1.096 386 R HN 0.623 nan 8.270 nan 0.000 0.502 387 P HA -0.101 nan 4.420 nan 0.000 0.261 387 P C -0.580 176.483 177.300 -0.396 0.000 1.183 387 P CA 0.264 63.040 63.100 -0.539 0.000 0.761 387 P CB 0.399 31.834 31.700 -0.442 0.000 0.785 388 E N 0.000 120.031 120.200 -0.281 0.000 2.725 388 E HA 0.000 4.352 4.350 0.003 0.000 0.291 388 E CA 0.000 56.269 56.400 -0.218 0.000 0.976 388 E CB 0.000 29.596 29.700 -0.174 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440