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_C 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 0.000 174.626 174.700 -0.124 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 0.669 121.144 120.570 -0.157 0.000 2.533 3 I HA 0.792 4.961 4.170 -0.001 0.000 0.290 3 I C 0.612 176.665 176.117 -0.106 0.000 1.056 3 I CA -0.279 60.889 61.300 -0.219 0.000 1.057 3 I CB 1.999 39.808 38.000 -0.318 0.000 1.240 3 I HN 1.263 nan 8.210 nan 0.000 0.423 4 G N 5.087 113.841 108.800 -0.075 0.000 2.588 4 G HA2 0.484 4.443 3.960 -0.001 0.000 0.281 4 G HA3 0.484 4.443 3.960 -0.001 0.000 0.281 4 G C -1.199 173.683 174.900 -0.029 0.000 1.223 4 G CA -0.783 44.292 45.100 -0.042 0.000 0.871 4 G HN 0.385 nan 8.290 nan 0.000 0.492 5 I N 1.537 122.102 120.570 -0.009 0.000 2.505 5 I HA 0.131 4.301 4.170 -0.001 0.000 0.287 5 I C 0.765 176.888 176.117 0.009 0.000 1.104 5 I CA 0.174 61.475 61.300 0.002 0.000 1.387 5 I CB 1.351 39.368 38.000 0.029 0.000 1.404 5 I HN 0.608 nan 8.210 nan 0.000 0.528 6 D N 5.588 125.989 120.400 0.002 0.000 2.323 6 D HA 0.089 4.728 4.640 -0.001 0.000 0.218 6 D C -0.032 176.270 176.300 0.004 0.000 0.973 6 D CA 1.146 55.137 54.000 -0.015 0.000 0.890 6 D CB 0.556 41.348 40.800 -0.013 0.000 1.011 6 D HN 0.421 nan 8.370 nan 0.000 0.499 7 K N -0.425 119.998 120.400 0.038 0.000 2.532 7 K HA 0.589 4.908 4.320 -0.001 0.000 0.265 7 K C -1.398 175.253 176.600 0.085 0.000 0.948 7 K CA -0.795 55.540 56.287 0.081 0.000 0.842 7 K CB 3.101 35.646 32.500 0.075 0.000 1.392 7 K HN -0.010 nan 8.250 nan 0.000 0.436 8 I N 0.931 121.578 120.570 0.128 0.000 2.842 8 I HA 0.496 4.665 4.170 -0.001 0.000 0.297 8 I C -2.234 174.001 176.117 0.197 0.000 1.380 8 I CA -0.236 61.147 61.300 0.139 0.000 1.018 8 I CB 2.283 40.372 38.000 0.149 0.000 1.311 8 I HN 0.771 nan 8.210 nan 0.000 0.439 9 N N 4.677 123.496 118.700 0.199 0.000 2.935 9 N HA 0.552 5.291 4.740 -0.001 0.000 0.248 9 N C -1.847 173.811 175.510 0.246 0.000 1.276 9 N CA -0.513 52.679 53.050 0.236 0.000 0.906 9 N CB 1.594 40.201 38.487 0.200 0.000 1.564 9 N HN 0.505 nan 8.380 nan 0.000 0.500 10 F N 0.267 120.235 119.950 0.030 0.000 2.618 10 F HA 0.806 5.332 4.527 -0.001 0.000 0.332 10 F C -1.394 174.495 175.800 0.149 0.000 1.061 10 F CA -0.954 57.079 58.000 0.055 0.000 0.974 10 F CB 1.339 40.328 39.000 -0.019 0.000 1.310 10 F HN 0.414 nan 8.300 nan 0.000 0.491 11 Y N 1.970 122.385 120.300 0.191 0.000 2.457 11 Y HA 0.638 5.187 4.550 -0.001 0.000 0.343 11 Y C -1.461 174.571 175.900 0.221 0.000 0.994 11 Y CA -1.217 56.932 58.100 0.081 0.000 1.031 11 Y CB 1.879 40.377 38.460 0.063 0.000 1.246 11 Y HN 0.809 nan 8.280 nan 0.000 0.449 12 V N 3.060 122.673 119.914 -0.502 0.000 2.960 12 V HA 0.836 4.956 4.120 -0.001 0.000 0.315 12 V C -2.905 172.763 176.094 -0.710 0.000 1.087 12 V CA -2.901 59.186 62.300 -0.354 0.000 0.982 12 V CB 1.639 33.428 31.823 -0.056 0.000 1.039 12 V HN 0.656 nan 8.190 nan 0.000 0.437 13 P HA 0.273 nan 4.420 nan 0.000 0.273 13 P C -0.132 177.046 177.300 -0.204 0.000 1.250 13 P CA -0.385 62.626 63.100 -0.149 0.000 0.793 13 P CB 0.293 31.988 31.700 -0.008 0.000 1.011 14 K N -0.498 119.737 120.400 -0.274 0.000 2.417 14 K HA 0.117 4.436 4.320 -0.001 0.000 0.196 14 K C -0.492 175.858 176.600 -0.417 0.000 1.023 14 K CA 0.192 56.265 56.287 -0.356 0.000 1.122 14 K CB -0.237 32.003 32.500 -0.433 0.000 0.850 14 K HN 0.401 nan 8.250 nan 0.000 0.521 15 Y N 1.014 121.278 120.300 -0.060 0.000 2.409 15 Y HA 0.342 4.891 4.550 -0.001 0.000 0.343 15 Y C -0.547 175.353 175.900 0.000 0.000 0.973 15 Y CA -1.667 56.371 58.100 -0.103 0.000 1.064 15 Y CB 1.428 39.742 38.460 -0.244 0.000 1.207 15 Y HN 0.059 nan 8.280 nan 0.000 0.452 16 Y N 0.245 120.635 120.300 0.149 0.000 2.576 16 Y HA 0.782 5.331 4.550 -0.001 0.000 0.346 16 Y C -1.608 174.331 175.900 0.065 0.000 1.018 16 Y CA -1.677 56.467 58.100 0.074 0.000 1.050 16 Y CB 0.935 39.428 38.460 0.054 0.000 1.280 16 Y HN 0.413 nan 8.280 nan 0.000 0.474 17 V N 1.939 121.919 119.914 0.111 0.000 2.612 17 V HA 0.351 4.470 4.120 -0.001 0.000 0.301 17 V C -0.810 175.414 176.094 0.218 0.000 1.046 17 V CA -0.540 61.785 62.300 0.043 0.000 0.946 17 V CB 1.507 33.241 31.823 -0.148 0.000 1.003 17 V HN 0.983 nan 8.190 nan 0.000 0.459 18 D N 5.337 125.858 120.400 0.200 0.000 2.383 18 D HA 0.131 4.771 4.640 -0.001 0.000 0.252 18 D C 1.054 177.418 176.300 0.107 0.000 1.166 18 D CA -0.225 53.897 54.000 0.202 0.000 0.879 18 D CB 1.023 41.928 40.800 0.176 0.000 1.164 18 D HN 0.498 nan 8.370 nan 0.000 0.462 19 M N 3.348 123.006 119.600 0.096 0.000 2.296 19 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 19 M C 1.887 178.273 176.300 0.144 0.000 1.064 19 M CA 0.860 56.240 55.300 0.132 0.000 1.109 19 M CB -1.231 31.428 32.600 0.099 0.000 1.396 19 M HN 0.645 nan 8.290 nan 0.000 0.430 20 A N 0.384 123.244 122.820 0.067 0.000 1.898 20 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 20 A C 2.275 179.852 177.584 -0.012 0.000 1.181 20 A CA 1.596 53.636 52.037 0.005 0.000 0.620 20 A CB -0.411 18.593 19.000 0.007 0.000 0.819 20 A HN 0.463 nan 8.150 nan 0.000 0.442 21 K N -0.918 119.498 120.400 0.026 0.000 2.167 21 K HA 0.036 4.355 4.320 -0.001 0.000 0.203 21 K C 1.827 178.441 176.600 0.024 0.000 1.052 21 K CA 0.849 57.147 56.287 0.019 0.000 0.956 21 K CB -0.249 32.272 32.500 0.034 0.000 0.735 21 K HN 0.350 nan 8.250 nan 0.000 0.451 22 L N 1.508 122.764 121.223 0.056 0.000 1.989 22 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 22 L C 2.191 179.103 176.870 0.071 0.000 1.071 22 L CA 1.928 56.829 54.840 0.101 0.000 0.749 22 L CB -0.873 41.272 42.059 0.142 0.000 0.890 22 L HN 0.158 nan 8.230 nan 0.000 0.431 23 A N -0.578 122.194 122.820 -0.079 0.000 1.859 23 A HA -0.355 3.964 4.320 -0.001 0.000 0.218 23 A C 2.165 179.604 177.584 -0.243 0.000 1.209 23 A CA 2.358 54.107 52.037 -0.480 0.000 0.639 23 A CB -1.087 17.450 19.000 -0.772 0.000 0.835 23 A HN 0.607 nan 8.150 nan 0.000 0.450 24 E N -0.756 119.353 120.200 -0.152 0.000 2.086 24 E HA -0.223 4.126 4.350 -0.001 0.000 0.200 24 E C 2.275 178.837 176.600 -0.063 0.000 1.012 24 E CA 1.451 57.793 56.400 -0.095 0.000 0.812 24 E CB -0.344 29.322 29.700 -0.057 0.000 0.743 24 E HN 0.650 nan 8.360 nan 0.000 0.453 25 A N 0.713 123.515 122.820 -0.032 0.000 1.972 25 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 25 A C 1.859 179.439 177.584 -0.007 0.000 1.169 25 A CA 1.046 53.080 52.037 -0.004 0.000 0.635 25 A CB -0.106 18.914 19.000 0.032 0.000 0.810 25 A HN 0.005 nan 8.150 nan 0.000 0.446 26 R N -0.584 119.906 120.500 -0.017 0.000 2.317 26 R HA 0.061 4.400 4.340 -0.001 0.000 0.208 26 R C -0.200 176.070 176.300 -0.050 0.000 0.914 26 R CA 0.420 56.516 56.100 -0.008 0.000 1.060 26 R CB -0.154 30.183 30.300 0.063 0.000 1.015 26 R HN 0.695 nan 8.270 nan 0.000 0.498 27 Q N -0.788 118.965 119.800 -0.078 0.000 2.504 27 Q HA -0.122 4.218 4.340 -0.001 0.000 0.274 27 Q C 0.008 175.941 176.000 -0.112 0.000 1.103 27 Q CA 1.058 56.812 55.803 -0.081 0.000 0.962 27 Q CB -2.835 25.872 28.738 -0.052 0.000 1.322 27 Q HN 0.308 nan 8.270 nan 0.000 0.500 28 V N -2.891 116.909 119.914 -0.190 0.000 3.001 28 V HA 0.735 4.854 4.120 -0.001 0.000 0.314 28 V C -0.199 175.722 176.094 -0.288 0.000 1.099 28 V CA -0.889 61.268 62.300 -0.238 0.000 0.989 28 V CB 2.426 34.072 31.823 -0.295 0.000 1.040 28 V HN 0.127 nan 8.190 nan 0.000 0.434 29 D N 3.772 124.035 120.400 -0.229 0.000 2.371 29 D HA 0.311 4.950 4.640 -0.001 0.000 0.256 29 D C -1.391 174.751 176.300 -0.262 0.000 1.193 29 D CA -1.621 52.263 54.000 -0.192 0.000 0.881 29 D CB 1.533 42.260 40.800 -0.122 0.000 1.143 29 D HN 0.374 nan 8.370 nan 0.000 0.473 30 P HA -0.248 nan 4.420 nan 0.000 0.222 30 P C 0.706 177.921 177.300 -0.142 0.000 1.155 30 P CA 1.276 64.249 63.100 -0.212 0.000 0.890 30 P CB 0.133 31.765 31.700 -0.112 0.000 0.790 31 N N -1.044 117.596 118.700 -0.100 0.000 2.520 31 N HA -0.112 4.627 4.740 -0.001 0.000 0.185 31 N C 1.559 177.053 175.510 -0.026 0.000 1.068 31 N CA 0.683 53.704 53.050 -0.049 0.000 0.911 31 N CB -0.480 37.983 38.487 -0.041 0.000 0.961 31 N HN 0.334 nan 8.380 nan 0.000 0.446 32 K N -0.058 120.306 120.400 -0.059 0.000 2.148 32 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 32 K C 1.498 178.233 176.600 0.224 0.000 1.050 32 K CA 0.862 57.161 56.287 0.019 0.000 0.942 32 K CB 0.006 32.480 32.500 -0.044 0.000 0.724 32 K HN 0.159 nan 8.250 nan 0.000 0.446 33 F N 0.222 120.116 119.950 -0.094 0.000 2.262 33 F HA -0.035 4.491 4.527 -0.001 0.000 0.292 33 F C 1.987 177.728 175.800 -0.098 0.000 1.081 33 F CA 0.020 57.954 58.000 -0.110 0.000 1.355 33 F CB 0.101 39.039 39.000 -0.104 0.000 1.069 33 F HN -0.079 nan 8.300 nan 0.000 0.506 34 L N -0.231 121.065 121.223 0.122 0.000 2.156 34 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 34 L C 1.701 178.574 176.870 0.006 0.000 1.095 34 L CA 1.173 56.032 54.840 0.032 0.000 0.770 34 L CB -0.133 41.931 42.059 0.008 0.000 0.914 34 L HN 0.179 nan 8.230 nan 0.000 0.439 35 I N -2.028 118.551 120.570 0.015 0.000 3.673 35 I HA 0.102 4.271 4.170 -0.001 0.000 0.281 35 I C 2.410 178.532 176.117 0.008 0.000 1.182 35 I CA 0.688 61.989 61.300 0.002 0.000 1.391 35 I CB -0.374 37.623 38.000 -0.006 0.000 1.383 35 I HN 0.016 nan 8.210 nan 0.000 0.456 36 G N 1.159 109.968 108.800 0.014 0.000 2.404 36 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.215 36 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.215 36 G C 1.633 176.530 174.900 -0.006 0.000 1.174 36 G CA 0.831 45.933 45.100 0.003 0.000 0.780 36 G HN 0.237 nan 8.290 nan 0.000 0.537 37 I N 0.171 120.720 120.570 -0.035 0.000 2.703 37 I HA 0.209 4.379 4.170 -0.001 0.000 0.259 37 I C 1.995 178.149 176.117 0.061 0.000 1.151 37 I CA 1.015 62.251 61.300 -0.108 0.000 1.470 37 I CB 0.279 38.079 38.000 -0.333 0.000 1.112 37 I HN 0.330 nan 8.210 nan 0.000 0.437 38 G N 0.854 109.662 108.800 0.015 0.000 2.142 38 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.225 38 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.225 38 G C -0.087 174.778 174.900 -0.058 0.000 1.015 38 G CA -0.375 44.724 45.100 -0.003 0.000 0.716 38 G HN 0.245 nan 8.290 nan 0.000 0.508 39 Q N -0.641 119.110 119.800 -0.082 0.000 2.340 39 Q HA 0.667 5.007 4.340 -0.001 0.000 0.268 39 Q C 0.711 176.620 176.000 -0.152 0.000 1.031 39 Q CA -0.209 55.508 55.803 -0.143 0.000 0.804 39 Q CB 1.815 30.469 28.738 -0.140 0.000 1.286 39 Q HN 0.171 nan 8.270 nan 0.000 0.448 40 T N 0.701 115.094 114.554 -0.268 0.000 3.056 40 T HA 0.153 4.502 4.350 -0.001 0.000 0.241 40 T C -0.327 174.299 174.700 -0.125 0.000 1.006 40 T CA 0.501 62.463 62.100 -0.230 0.000 1.115 40 T CB 0.563 69.187 68.868 -0.406 0.000 0.939 40 T HN 0.399 nan 8.240 nan 0.000 0.462 41 E N 0.854 120.961 120.200 -0.155 0.000 2.272 41 E HA 0.486 4.835 4.350 -0.001 0.000 0.269 41 E C -1.141 175.444 176.600 -0.025 0.000 0.877 41 E CA -0.434 55.943 56.400 -0.039 0.000 0.755 41 E CB 2.612 32.205 29.700 -0.179 0.000 1.192 41 E HN 0.164 nan 8.360 nan 0.000 0.422 42 M N 2.241 121.857 119.600 0.026 0.000 2.268 42 M HA 0.589 5.068 4.480 -0.001 0.000 0.344 42 M C -0.790 175.548 176.300 0.063 0.000 1.106 42 M CA -0.513 54.779 55.300 -0.014 0.000 1.010 42 M CB 1.133 33.668 32.600 -0.107 0.000 1.649 42 M HN 0.686 nan 8.290 nan 0.000 0.443 43 A N 4.493 127.346 122.820 0.055 0.000 2.511 43 A HA 0.475 4.794 4.320 -0.001 0.000 0.242 43 A C -0.596 177.031 177.584 0.072 0.000 1.069 43 A CA -0.344 51.742 52.037 0.083 0.000 0.763 43 A CB -0.007 19.015 19.000 0.037 0.000 1.001 43 A HN 0.723 nan 8.150 nan 0.000 0.498 44 V N 2.854 122.825 119.914 0.096 0.000 2.417 44 V HA 0.281 4.400 4.120 -0.001 0.000 0.291 44 V C 0.459 176.564 176.094 0.018 0.000 1.024 44 V CA -0.474 61.886 62.300 0.100 0.000 0.861 44 V CB 1.637 33.530 31.823 0.117 0.000 0.985 44 V HN 0.867 nan 8.190 nan 0.000 0.436 45 S N 7.551 123.249 115.700 -0.003 0.000 2.448 45 S HA 0.323 4.793 4.470 -0.001 0.000 0.279 45 S C -2.068 172.573 174.600 0.068 0.000 1.195 45 S CA -0.685 57.528 58.200 0.022 0.000 1.051 45 S CB 0.654 63.749 63.200 -0.175 0.000 0.948 45 S HN 0.638 nan 8.310 nan 0.000 0.493 46 P HA 0.145 nan 4.420 nan 0.000 0.274 46 P C 0.903 178.363 177.300 0.266 0.000 1.237 46 P CA -0.458 62.693 63.100 0.086 0.000 0.793 46 P CB 0.630 32.413 31.700 0.139 0.000 0.977 47 V N 0.822 120.860 119.914 0.207 0.000 2.568 47 V HA -0.214 3.905 4.120 -0.001 0.000 0.253 47 V C 1.936 178.001 176.094 -0.048 0.000 1.072 47 V CA 2.248 64.510 62.300 -0.062 0.000 1.084 47 V CB -1.528 30.117 31.823 -0.298 0.000 0.676 47 V HN 0.701 nan 8.190 nan 0.000 0.469 48 N N 0.092 118.865 118.700 0.123 0.000 2.362 48 N HA -0.052 4.687 4.740 -0.001 0.000 0.204 48 N C 0.293 175.981 175.510 0.297 0.000 1.166 48 N CA 0.244 53.438 53.050 0.242 0.000 0.831 48 N CB 0.017 38.640 38.487 0.227 0.000 1.008 48 N HN 0.406 nan 8.380 nan 0.000 0.472 49 Q N 1.462 121.424 119.800 0.270 0.000 2.394 49 Q HA 0.195 4.535 4.340 -0.001 0.000 0.261 49 Q C -1.035 175.174 176.000 0.348 0.000 1.023 49 Q CA -0.453 55.546 55.803 0.327 0.000 0.720 49 Q CB 1.739 30.672 28.738 0.326 0.000 1.241 49 Q HN 0.475 nan 8.270 nan 0.000 0.483 50 D N 0.006 120.594 120.400 0.314 0.000 2.549 50 D HA 0.187 4.826 4.640 -0.001 0.000 0.270 50 D C 1.348 177.811 176.300 0.271 0.000 1.181 50 D CA -0.769 53.404 54.000 0.288 0.000 1.070 50 D CB 0.658 41.581 40.800 0.206 0.000 1.154 50 D HN 0.396 nan 8.370 nan 0.000 0.602 51 I N -1.772 118.937 120.570 0.232 0.000 2.567 51 I HA -0.148 4.021 4.170 -0.001 0.000 0.257 51 I C 1.511 177.682 176.117 0.091 0.000 1.184 51 I CA 0.680 62.079 61.300 0.165 0.000 1.451 51 I CB -0.412 37.675 38.000 0.145 0.000 1.089 51 I HN 0.140 nan 8.210 nan 0.000 0.441 52 V N 1.698 121.659 119.914 0.079 0.000 2.273 52 V HA -0.208 3.911 4.120 -0.001 0.000 0.242 52 V C 2.919 178.915 176.094 -0.163 0.000 1.035 52 V CA 2.040 64.284 62.300 -0.093 0.000 1.013 52 V CB -0.928 30.769 31.823 -0.210 0.000 0.652 52 V HN 0.697 nan 8.190 nan 0.000 0.452 53 S N 0.545 116.241 115.700 -0.008 0.000 2.369 53 S HA -0.355 4.114 4.470 -0.001 0.000 0.225 53 S C 2.030 176.617 174.600 -0.021 0.000 1.043 53 S CA 2.249 60.483 58.200 0.057 0.000 1.074 53 S CB -0.795 62.604 63.200 0.332 0.000 0.962 53 S HN 0.450 nan 8.310 nan 0.000 0.433 54 M N 1.615 121.265 119.600 0.083 0.000 2.144 54 M HA -0.075 4.405 4.480 -0.001 0.000 0.260 54 M C 2.583 178.903 176.300 0.035 0.000 1.067 54 M CA 1.710 57.088 55.300 0.130 0.000 1.095 54 M CB -1.194 31.577 32.600 0.285 0.000 1.365 54 M HN 0.629 nan 8.290 nan 0.000 0.406 55 G N -0.332 108.459 108.800 -0.014 0.000 2.404 55 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.215 55 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.215 55 G C 1.606 176.414 174.900 -0.153 0.000 1.174 55 G CA 0.890 45.957 45.100 -0.055 0.000 0.780 55 G HN 0.541 nan 8.290 nan 0.000 0.537 56 A N 1.246 123.885 122.820 -0.301 0.000 1.902 56 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 56 A C 2.278 179.682 177.584 -0.301 0.000 1.181 56 A CA 1.808 53.529 52.037 -0.527 0.000 0.623 56 A CB -0.465 17.792 19.000 -1.238 0.000 0.818 56 A HN 0.333 nan 8.150 nan 0.000 0.443 57 N N 0.579 119.153 118.700 -0.209 0.000 2.104 57 N HA -0.145 4.594 4.740 -0.001 0.000 0.190 57 N C 1.854 177.312 175.510 -0.087 0.000 1.024 57 N CA 1.603 54.525 53.050 -0.212 0.000 0.853 57 N CB -0.537 37.474 38.487 -0.793 0.000 1.008 57 N HN 0.479 nan 8.380 nan 0.000 0.424 58 A N 0.458 123.280 122.820 0.003 0.000 2.015 58 A HA 0.111 4.430 4.320 -0.001 0.000 0.219 58 A C 2.237 179.853 177.584 0.054 0.000 1.163 58 A CA 1.745 53.843 52.037 0.102 0.000 0.646 58 A CB -0.350 18.742 19.000 0.153 0.000 0.806 58 A HN 0.343 nan 8.150 nan 0.000 0.448 59 A N 0.642 123.461 122.820 -0.002 0.000 1.956 59 A HA 0.044 4.364 4.320 -0.001 0.000 0.212 59 A C 2.016 179.602 177.584 0.003 0.000 1.188 59 A CA 1.173 53.202 52.037 -0.013 0.000 0.675 59 A CB -0.347 18.613 19.000 -0.066 0.000 0.845 59 A HN 0.614 nan 8.150 nan 0.000 0.455 60 K N -0.025 120.385 120.400 0.016 0.000 2.160 60 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 60 K C 0.475 177.110 176.600 0.058 0.000 1.047 60 K CA 1.829 58.159 56.287 0.072 0.000 0.930 60 K CB -0.394 32.231 32.500 0.209 0.000 0.720 60 K HN 0.296 nan 8.250 nan 0.000 0.450 61 D N 1.212 121.641 120.400 0.049 0.000 2.323 61 D HA -0.011 4.628 4.640 -0.001 0.000 0.209 61 D C 1.900 178.223 176.300 0.039 0.000 0.973 61 D CA 1.032 55.055 54.000 0.038 0.000 0.874 61 D CB 0.131 40.950 40.800 0.031 0.000 0.930 61 D HN 0.614 nan 8.370 nan 0.000 0.521 62 I N -1.411 119.185 120.570 0.043 0.000 4.070 62 I HA 0.214 4.383 4.170 -0.001 0.000 0.328 62 I C 0.830 176.969 176.117 0.037 0.000 1.298 62 I CA -0.294 61.035 61.300 0.049 0.000 1.173 62 I CB 0.095 38.133 38.000 0.065 0.000 1.051 62 I HN -0.232 nan 8.210 nan 0.000 0.409 63 I N 1.805 122.389 120.570 0.023 0.000 2.336 63 I HA 0.533 4.702 4.170 -0.001 0.000 0.292 63 I C 0.325 176.451 176.117 0.014 0.000 0.991 63 I CA -0.389 60.919 61.300 0.013 0.000 1.227 63 I CB 1.555 39.551 38.000 -0.006 0.000 1.366 63 I HN 0.066 nan 8.210 nan 0.000 0.466 64 T N 0.838 115.402 114.554 0.016 0.000 2.862 64 T HA 0.248 4.597 4.350 -0.001 0.000 0.276 64 T C 0.745 175.449 174.700 0.008 0.000 0.974 64 T CA -0.435 61.674 62.100 0.015 0.000 0.966 64 T CB 1.335 70.216 68.868 0.021 0.000 1.072 64 T HN 0.620 nan 8.240 nan 0.000 0.538 65 D N 0.113 120.517 120.400 0.006 0.000 2.158 65 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 65 D C 1.888 178.191 176.300 0.005 0.000 0.995 65 D CA 1.291 55.292 54.000 0.002 0.000 0.846 65 D CB -0.125 40.677 40.800 0.003 0.000 0.941 65 D HN 0.654 nan 8.370 nan 0.000 0.456 66 E N 0.640 120.847 120.200 0.011 0.000 2.072 66 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 66 E C 1.504 178.115 176.600 0.018 0.000 0.985 66 E CA 0.744 57.154 56.400 0.016 0.000 0.801 66 E CB -0.137 29.574 29.700 0.018 0.000 0.750 66 E HN 0.168 nan 8.360 nan 0.000 0.452 67 D N 0.478 120.889 120.400 0.017 0.000 2.133 67 D HA -0.200 4.439 4.640 -0.001 0.000 0.192 67 D C 1.661 177.968 176.300 0.012 0.000 1.001 67 D CA 1.218 55.228 54.000 0.017 0.000 0.844 67 D CB -0.183 40.624 40.800 0.012 0.000 0.944 67 D HN 0.197 nan 8.370 nan 0.000 0.447 68 K N 0.399 120.798 120.400 -0.003 0.000 2.152 68 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 68 K C 2.040 178.640 176.600 0.000 0.000 1.048 68 K CA 0.918 57.193 56.287 -0.020 0.000 0.933 68 K CB 0.000 32.479 32.500 -0.036 0.000 0.721 68 K HN 0.141 nan 8.250 nan 0.000 0.447 69 K N 0.519 120.929 120.400 0.017 0.000 2.228 69 K HA -0.069 4.250 4.320 -0.001 0.000 0.202 69 K C 1.594 178.228 176.600 0.057 0.000 1.051 69 K CA 0.939 57.249 56.287 0.038 0.000 0.960 69 K CB 0.181 32.701 32.500 0.034 0.000 0.743 69 K HN -0.034 nan 8.250 nan 0.000 0.458 70 K N 0.174 120.604 120.400 0.051 0.000 2.354 70 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 70 K C 0.059 176.709 176.600 0.084 0.000 1.038 70 K CA -0.032 56.293 56.287 0.063 0.000 1.052 70 K CB 0.576 33.105 32.500 0.049 0.000 0.861 70 K HN -0.034 nan 8.250 nan 0.000 0.535 71 I N 0.740 121.355 120.570 0.075 0.000 2.379 71 I HA 0.026 4.195 4.170 -0.001 0.000 0.290 71 I C 1.193 177.381 176.117 0.118 0.000 1.063 71 I CA -0.016 61.332 61.300 0.081 0.000 1.351 71 I CB 1.495 39.520 38.000 0.041 0.000 1.410 71 I HN 0.190 nan 8.210 nan 0.000 0.505 72 G N 7.106 115.995 108.800 0.149 0.000 2.921 72 G HA2 0.304 4.263 3.960 -0.001 0.000 0.213 72 G HA3 0.304 4.263 3.960 -0.001 0.000 0.213 72 G C 0.435 175.367 174.900 0.053 0.000 1.143 72 G CA -0.050 45.162 45.100 0.186 0.000 0.764 72 G HN 0.450 nan 8.290 nan 0.000 0.542 73 M N 0.564 120.140 119.600 -0.040 0.000 2.433 73 M HA 0.419 4.898 4.480 -0.001 0.000 0.290 73 M C -1.787 174.437 176.300 -0.127 0.000 1.173 73 M CA -0.614 54.602 55.300 -0.139 0.000 0.905 73 M CB 3.249 35.661 32.600 -0.313 0.000 1.692 73 M HN -0.277 nan 8.290 nan 0.000 0.462 74 V N 4.074 123.898 119.914 -0.151 0.000 2.407 74 V HA 0.552 4.671 4.120 -0.001 0.000 0.291 74 V C -0.606 175.281 176.094 -0.345 0.000 1.018 74 V CA -0.428 61.770 62.300 -0.170 0.000 0.842 74 V CB 1.722 33.521 31.823 -0.041 0.000 0.996 74 V HN 0.697 nan 8.190 nan 0.000 0.426 75 I N 5.159 125.482 120.570 -0.411 0.000 2.389 75 I HA 0.476 4.645 4.170 -0.001 0.000 0.288 75 I C -0.595 175.311 176.117 -0.352 0.000 0.999 75 I CA -0.831 60.111 61.300 -0.598 0.000 1.129 75 I CB 2.129 39.741 38.000 -0.646 0.000 1.288 75 I HN 0.258 nan 8.210 nan 0.000 0.444 76 V N 5.768 125.510 119.914 -0.287 0.000 2.370 76 V HA 0.528 4.647 4.120 -0.001 0.000 0.283 76 V C 0.430 176.454 176.094 -0.117 0.000 1.023 76 V CA -0.532 61.673 62.300 -0.158 0.000 0.857 76 V CB 1.497 33.260 31.823 -0.101 0.000 0.985 76 V HN 0.820 nan 8.190 nan 0.000 0.443 77 A N 3.932 126.698 122.820 -0.091 0.000 2.260 77 A HA 0.780 5.099 4.320 -0.001 0.000 0.308 77 A C 0.055 177.641 177.584 0.002 0.000 1.254 77 A CA -0.241 51.764 52.037 -0.054 0.000 0.874 77 A CB 0.957 19.913 19.000 -0.074 0.000 1.153 77 A HN 0.810 nan 8.150 nan 0.000 0.527 78 T N 0.960 115.530 114.554 0.026 0.000 2.957 78 T HA 0.420 4.769 4.350 -0.001 0.000 0.336 78 T C -0.217 174.526 174.700 0.072 0.000 1.462 78 T CA 0.021 62.163 62.100 0.070 0.000 1.073 78 T CB 1.147 70.061 68.868 0.076 0.000 1.319 78 T HN 0.771 nan 8.240 nan 0.000 0.485 79 E N 1.649 121.909 120.200 0.101 0.000 2.624 79 E HA 0.355 4.705 4.350 -0.001 0.000 0.210 79 E C 0.018 176.704 176.600 0.142 0.000 0.997 79 E CA -0.477 55.971 56.400 0.079 0.000 0.999 79 E CB 0.546 30.232 29.700 -0.022 0.000 1.040 79 E HN 0.244 nan 8.360 nan 0.000 0.469 80 S N 1.050 116.852 115.700 0.172 0.000 2.581 80 S HA 0.424 4.893 4.470 -0.001 0.000 0.245 80 S C 0.221 174.908 174.600 0.144 0.000 1.115 80 S CA -0.331 57.980 58.200 0.186 0.000 1.093 80 S CB 0.742 64.075 63.200 0.222 0.000 0.853 80 S HN 0.465 nan 8.310 nan 0.000 0.479 81 A N 1.352 124.239 122.820 0.111 0.000 2.462 81 A HA 0.368 4.687 4.320 -0.001 0.000 0.243 81 A C 1.370 179.006 177.584 0.086 0.000 1.076 81 A CA -0.366 51.725 52.037 0.091 0.000 0.773 81 A CB 0.160 19.204 19.000 0.073 0.000 1.010 81 A HN 0.650 nan 8.150 nan 0.000 0.493 82 V N -0.994 118.969 119.914 0.083 0.000 3.541 82 V HA 0.200 4.320 4.120 -0.001 0.000 0.267 82 V C 0.359 176.487 176.094 0.057 0.000 1.213 82 V CA 0.943 63.285 62.300 0.070 0.000 1.149 82 V CB -0.529 31.341 31.823 0.079 0.000 0.822 82 V HN 0.740 nan 8.190 nan 0.000 0.462 83 D N -0.569 119.865 120.400 0.055 0.000 2.819 83 D HA 0.652 5.291 4.640 -0.001 0.000 0.232 83 D C 0.573 176.899 176.300 0.044 0.000 1.160 83 D CA 0.234 54.261 54.000 0.046 0.000 0.858 83 D CB 2.766 43.594 40.800 0.046 0.000 1.610 83 D HN 0.087 nan 8.370 nan 0.000 0.481 84 A N 1.677 124.520 122.820 0.038 0.000 2.167 84 A HA 0.295 4.614 4.320 -0.001 0.000 0.214 84 A C 1.166 178.771 177.584 0.035 0.000 1.151 84 A CA 1.614 53.673 52.037 0.037 0.000 0.735 84 A CB 0.172 19.192 19.000 0.033 0.000 0.802 84 A HN 0.515 nan 8.150 nan 0.000 0.467 85 A N -0.847 121.992 122.820 0.033 0.000 1.921 85 A HA 0.344 4.663 4.320 -0.001 0.000 0.202 85 A C 0.975 178.577 177.584 0.031 0.000 1.721 85 A CA 0.383 52.437 52.037 0.029 0.000 1.025 85 A CB -0.015 18.998 19.000 0.023 0.000 1.060 85 A HN 0.235 nan 8.150 nan 0.000 0.535 86 K N 1.607 122.025 120.400 0.031 0.000 2.312 86 K HA 0.539 4.859 4.320 -0.001 0.000 0.287 86 K C -0.093 176.526 176.600 0.032 0.000 1.062 86 K CA -0.035 56.269 56.287 0.029 0.000 0.934 86 K CB 0.731 33.248 32.500 0.029 0.000 1.027 86 K HN 0.369 nan 8.250 nan 0.000 0.478 87 A N 3.783 126.622 122.820 0.031 0.000 2.477 87 A HA 0.257 4.576 4.320 -0.001 0.000 0.246 87 A C 1.215 178.805 177.584 0.010 0.000 1.078 87 A CA 0.521 52.575 52.037 0.029 0.000 0.770 87 A CB 0.522 19.547 19.000 0.040 0.000 1.011 87 A HN 0.993 nan 8.150 nan 0.000 0.494 88 A N 2.737 125.561 122.820 0.006 0.000 1.978 88 A HA 0.085 4.404 4.320 -0.001 0.000 0.220 88 A C 2.386 179.941 177.584 -0.048 0.000 1.170 88 A CA 2.319 54.348 52.037 -0.013 0.000 0.636 88 A CB -1.003 17.995 19.000 -0.004 0.000 0.810 88 A HN 1.819 nan 8.150 nan 0.000 0.448 89 A N -0.420 122.364 122.820 -0.058 0.000 1.927 89 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 89 A C 2.236 179.793 177.584 -0.045 0.000 1.185 89 A CA 2.150 54.139 52.037 -0.080 0.000 0.639 89 A CB -1.024 17.901 19.000 -0.126 0.000 0.820 89 A HN 0.476 nan 8.150 nan 0.000 0.451 90 V N -0.440 119.451 119.914 -0.037 0.000 2.295 90 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 90 V C 2.638 178.735 176.094 0.004 0.000 1.049 90 V CA 2.333 64.616 62.300 -0.028 0.000 1.024 90 V CB -1.022 30.783 31.823 -0.029 0.000 0.648 90 V HN 0.677 nan 8.190 nan 0.000 0.447 91 Q N -0.234 119.550 119.800 -0.028 0.000 2.020 91 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 91 Q C 2.256 178.172 176.000 -0.141 0.000 0.982 91 Q CA 2.001 57.764 55.803 -0.068 0.000 0.838 91 Q CB -0.321 28.369 28.738 -0.080 0.000 0.899 91 Q HN 0.564 nan 8.270 nan 0.000 0.423 92 I N 0.369 120.839 120.570 -0.167 0.000 2.264 92 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 92 I C 2.610 178.630 176.117 -0.161 0.000 1.111 92 I CA 1.243 62.404 61.300 -0.232 0.000 1.382 92 I CB -0.582 37.294 38.000 -0.207 0.000 1.060 92 I HN 0.408 nan 8.210 nan 0.000 0.418 93 H N 1.380 120.356 119.070 -0.157 0.000 2.352 93 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 93 H C 1.959 177.223 175.328 -0.105 0.000 1.097 93 H CA 2.337 58.313 56.048 -0.120 0.000 1.311 93 H CB -0.123 29.582 29.762 -0.095 0.000 1.377 93 H HN 0.451 nan 8.280 nan 0.000 0.504 94 N N -0.223 118.476 118.700 -0.002 0.000 2.080 94 N HA -0.097 4.642 4.740 -0.001 0.000 0.189 94 N C 2.327 177.781 175.510 -0.094 0.000 1.036 94 N CA 0.910 53.941 53.050 -0.031 0.000 0.846 94 N CB 0.037 38.532 38.487 0.013 0.000 1.015 94 N HN 0.214 nan 8.380 nan 0.000 0.423 95 L N 0.554 121.693 121.223 -0.139 0.000 2.127 95 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 95 L C 1.821 178.637 176.870 -0.091 0.000 1.089 95 L CA 0.829 55.592 54.840 -0.128 0.000 0.757 95 L CB -0.240 41.575 42.059 -0.407 0.000 0.899 95 L HN 0.316 nan 8.230 nan 0.000 0.434 96 L N -0.600 120.511 121.223 -0.187 0.000 2.567 96 L HA 0.180 4.519 4.340 -0.001 0.000 0.225 96 L C 1.369 178.163 176.870 -0.127 0.000 1.119 96 L CA 0.325 55.082 54.840 -0.138 0.000 0.871 96 L CB -0.381 41.567 42.059 -0.186 0.000 1.036 96 L HN 0.427 nan 8.230 nan 0.000 0.459 97 G N 1.556 110.256 108.800 -0.166 0.000 2.273 97 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.280 97 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.280 97 G C 0.219 174.983 174.900 -0.227 0.000 1.047 97 G CA -0.026 44.975 45.100 -0.165 0.000 0.869 97 G HN 0.318 nan 8.290 nan 0.000 0.502 98 I N 0.482 120.806 120.570 -0.410 0.000 2.634 98 I HA 0.214 4.383 4.170 -0.001 0.000 0.284 98 I C 1.275 177.199 176.117 -0.322 0.000 1.124 98 I CA -0.541 60.529 61.300 -0.383 0.000 1.417 98 I CB 0.697 38.441 38.000 -0.426 0.000 1.396 98 I HN 0.543 nan 8.210 nan 0.000 0.571 99 Q N 8.577 128.322 119.800 -0.092 0.000 2.326 99 Q HA -0.019 4.320 4.340 -0.001 0.000 0.314 99 Q C -2.174 173.868 176.000 0.070 0.000 1.091 99 Q CA -0.409 55.388 55.803 -0.011 0.000 0.974 99 Q CB -0.239 28.528 28.738 0.048 0.000 1.220 99 Q HN 0.352 nan 8.270 nan 0.000 0.398 100 P HA -0.025 nan 4.420 nan 0.000 0.236 100 P C -0.647 176.476 177.300 -0.295 0.000 1.177 100 P CA 0.798 63.770 63.100 -0.214 0.000 0.773 100 P CB 0.166 31.564 31.700 -0.504 0.000 0.878 101 F N 0.810 120.812 119.950 0.087 0.000 2.640 101 F HA 0.487 5.014 4.527 -0.001 0.000 0.331 101 F C 0.845 176.682 175.800 0.062 0.000 1.200 101 F CA -0.731 57.303 58.000 0.056 0.000 1.278 101 F CB 0.093 39.124 39.000 0.052 0.000 1.571 101 F HN -0.092 nan 8.300 nan 0.000 0.576 102 A N 1.394 124.299 122.820 0.142 0.000 2.475 102 A HA 0.711 5.030 4.320 -0.001 0.000 0.301 102 A C -0.427 177.159 177.584 0.003 0.000 1.059 102 A CA -0.943 51.142 52.037 0.080 0.000 0.710 102 A CB 1.304 20.361 19.000 0.095 0.000 1.288 102 A HN 0.435 nan 8.150 nan 0.000 0.408 103 R N 0.142 120.657 120.500 0.024 0.000 2.340 103 R HA 0.463 4.802 4.340 -0.001 0.000 0.300 103 R C -1.160 175.159 176.300 0.032 0.000 1.069 103 R CA 0.061 56.201 56.100 0.067 0.000 0.984 103 R CB 0.691 31.076 30.300 0.141 0.000 1.003 103 R HN 0.682 nan 8.270 nan 0.000 0.459 104 C N 4.464 123.791 119.300 0.044 0.000 2.441 104 C HA 0.712 5.172 4.460 -0.001 0.000 0.318 104 C C -0.985 174.090 174.990 0.141 0.000 1.222 104 C CA -0.800 58.198 59.018 -0.034 0.000 1.474 104 C CB 0.257 27.914 27.740 -0.137 0.000 2.125 104 C HN 0.874 nan 8.230 nan 0.000 0.479 105 F N 0.244 120.146 119.950 -0.080 0.000 2.725 105 F HA 0.564 5.091 4.527 -0.001 0.000 0.311 105 F C -1.050 174.718 175.800 -0.053 0.000 1.121 105 F CA -0.889 57.074 58.000 -0.063 0.000 0.978 105 F CB 0.576 39.538 39.000 -0.065 0.000 1.274 105 F HN 0.471 nan 8.300 nan 0.000 0.440 106 E N 2.922 123.205 120.200 0.139 0.000 2.319 106 E HA 0.610 4.959 4.350 -0.001 0.000 0.268 106 E C -0.926 175.774 176.600 0.166 0.000 1.050 106 E CA -0.877 55.556 56.400 0.055 0.000 0.878 106 E CB 1.532 31.263 29.700 0.051 0.000 1.066 106 E HN 0.651 nan 8.360 nan 0.000 0.406 107 M N 1.985 121.624 119.600 0.065 0.000 2.535 107 M HA 0.376 4.855 4.480 -0.001 0.000 0.314 107 M C -0.510 175.818 176.300 0.047 0.000 1.153 107 M CA -0.747 54.608 55.300 0.092 0.000 0.924 107 M CB 1.983 34.626 32.600 0.072 0.000 1.710 107 M HN 0.122 nan 8.290 nan 0.000 0.451 108 K N 2.403 122.838 120.400 0.059 0.000 2.482 108 K HA 0.464 4.783 4.320 -0.001 0.000 0.251 108 K C -1.730 174.907 176.600 0.060 0.000 0.936 108 K CA -0.187 56.130 56.287 0.049 0.000 0.791 108 K CB 1.872 34.403 32.500 0.052 0.000 1.213 108 K HN 0.647 nan 8.250 nan 0.000 0.428 109 E N 3.310 123.543 120.200 0.055 0.000 2.665 109 E HA 0.269 4.618 4.350 -0.001 0.000 0.396 109 E C -0.894 175.700 176.600 -0.008 0.000 1.050 109 E CA 0.407 56.838 56.400 0.053 0.000 0.731 109 E CB 0.187 29.989 29.700 0.170 0.000 1.568 109 E HN 0.955 nan 8.360 nan 0.000 0.385 113 A N 1.601 124.325 122.820 -0.160 0.000 2.032 113 A HA -0.021 4.298 4.320 -0.001 0.000 0.221 113 A C 2.152 179.586 177.584 -0.250 0.000 1.165 113 A CA 2.368 54.275 52.037 -0.216 0.000 0.645 113 A CB -1.164 17.794 19.000 -0.070 0.000 0.807 113 A HN 0.878 nan 8.150 nan 0.000 0.453 114 A N -1.409 121.309 122.820 -0.170 0.000 2.066 114 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 114 A C 2.205 179.639 177.584 -0.250 0.000 1.157 114 A CA 1.961 53.889 52.037 -0.182 0.000 0.670 114 A CB -0.803 18.141 19.000 -0.093 0.000 0.804 114 A HN 0.429 nan 8.150 nan 0.000 0.453 115 T N 0.661 115.079 114.554 -0.227 0.000 2.732 115 T HA -0.045 4.304 4.350 -0.001 0.000 0.261 115 T C -0.313 174.198 174.700 -0.316 0.000 1.040 115 T CA 1.553 63.528 62.100 -0.209 0.000 1.145 115 T CB -0.920 67.853 68.868 -0.157 0.000 0.866 115 T HN 0.436 nan 8.240 nan 0.000 0.427 116 P HA 0.068 nan 4.420 nan 0.000 0.221 116 P C 1.365 178.572 177.300 -0.154 0.000 1.150 116 P CA 1.041 64.010 63.100 -0.219 0.000 0.800 116 P CB -0.192 31.406 31.700 -0.170 0.000 0.787 117 A N 1.209 123.915 122.820 -0.191 0.000 1.908 117 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 117 A C 2.282 179.754 177.584 -0.185 0.000 1.181 117 A CA 2.117 54.049 52.037 -0.174 0.000 0.627 117 A CB -1.600 17.270 19.000 -0.216 0.000 0.818 117 A HN 0.356 nan 8.150 nan 0.000 0.445 118 I N -3.894 116.535 120.570 -0.235 0.000 2.584 118 I HA -0.133 4.037 4.170 -0.001 0.000 0.255 118 I C 2.079 178.089 176.117 -0.179 0.000 1.145 118 I CA 1.164 62.332 61.300 -0.219 0.000 1.462 118 I CB -0.639 37.196 38.000 -0.276 0.000 1.102 118 I HN 0.160 nan 8.210 nan 0.000 0.433 119 Q N 1.719 121.396 119.800 -0.205 0.000 2.084 119 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 119 Q C 2.448 178.402 176.000 -0.078 0.000 0.978 119 Q CA 1.592 57.292 55.803 -0.173 0.000 0.844 119 Q CB -0.286 28.338 28.738 -0.191 0.000 0.898 119 Q HN 0.613 nan 8.270 nan 0.000 0.426 120 L N 0.004 121.197 121.223 -0.050 0.000 2.109 120 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 120 L C 2.488 179.393 176.870 0.057 0.000 1.086 120 L CA 0.722 55.571 54.840 0.016 0.000 0.760 120 L CB -0.617 41.464 42.059 0.038 0.000 0.910 120 L HN 0.107 nan 8.230 nan 0.000 0.437 121 A N 0.588 123.415 122.820 0.011 0.000 1.892 121 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 121 A C 2.402 180.048 177.584 0.104 0.000 1.188 121 A CA 2.240 54.306 52.037 0.047 0.000 0.631 121 A CB -0.541 18.436 19.000 -0.037 0.000 0.822 121 A HN 0.358 nan 8.150 nan 0.000 0.447 122 K N -0.560 119.847 120.400 0.012 0.000 2.020 122 K HA -0.257 4.062 4.320 -0.001 0.000 0.212 122 K C 1.467 178.075 176.600 0.013 0.000 1.050 122 K CA 2.019 58.295 56.287 -0.018 0.000 0.929 122 K CB -0.410 32.050 32.500 -0.067 0.000 0.714 122 K HN 0.399 nan 8.250 nan 0.000 0.443 123 D N -0.261 120.160 120.400 0.034 0.000 2.149 123 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 123 D C 1.771 178.128 176.300 0.095 0.000 0.990 123 D CA 1.061 55.091 54.000 0.050 0.000 0.839 123 D CB -0.472 40.358 40.800 0.050 0.000 0.948 123 D HN 0.342 nan 8.370 nan 0.000 0.460 124 Y N 1.566 121.874 120.300 0.013 0.000 2.097 124 Y HA -0.191 4.359 4.550 -0.001 0.000 0.282 124 Y C 2.147 178.076 175.900 0.048 0.000 1.152 124 Y CA 1.433 59.553 58.100 0.032 0.000 1.136 124 Y CB -0.532 37.953 38.460 0.041 0.000 0.975 124 Y HN -0.087 nan 8.280 nan 0.000 0.498 125 L N 0.052 121.304 121.223 0.048 0.000 2.362 125 L HA -0.157 4.182 4.340 -0.001 0.000 0.219 125 L C 2.707 179.630 176.870 0.089 0.000 1.134 125 L CA 0.694 55.538 54.840 0.007 0.000 0.807 125 L CB -0.931 41.202 42.059 0.122 0.000 0.927 125 L HN 0.378 nan 8.230 nan 0.000 0.447 126 A N 0.327 123.160 122.820 0.023 0.000 1.948 126 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 126 A C 2.245 179.874 177.584 0.075 0.000 1.177 126 A CA 2.445 54.514 52.037 0.054 0.000 0.636 126 A CB -0.781 18.228 19.000 0.014 0.000 0.815 126 A HN 0.497 nan 8.150 nan 0.000 0.449 127 T N -3.911 110.632 114.554 -0.018 0.000 3.134 127 T HA 0.373 4.722 4.350 -0.001 0.000 0.260 127 T C 0.459 175.096 174.700 -0.106 0.000 1.027 127 T CA -0.370 61.699 62.100 -0.052 0.000 0.913 127 T CB -0.088 68.742 68.868 -0.064 0.000 1.046 127 T HN 0.381 nan 8.240 nan 0.000 0.553 128 R N 1.647 122.075 120.500 -0.121 0.000 2.748 128 R HA 0.283 4.623 4.340 -0.001 0.000 0.283 128 R C -2.218 173.987 176.300 -0.159 0.000 1.507 128 R CA -1.701 54.300 56.100 -0.166 0.000 1.666 128 R CB 1.000 31.119 30.300 -0.302 0.000 1.237 128 R HN 0.155 nan 8.270 nan 0.000 0.633 129 P HA -0.126 nan 4.420 nan 0.000 0.222 129 P C 0.081 177.168 177.300 -0.356 0.000 1.147 129 P CA 1.230 63.904 63.100 -0.711 0.000 0.790 129 P CB 0.257 31.625 31.700 -0.553 0.000 0.780 130 N N -1.120 117.481 118.700 -0.165 0.000 2.236 130 N HA 0.062 4.801 4.740 -0.001 0.000 0.196 130 N C 0.523 176.029 175.510 -0.007 0.000 1.114 130 N CA -0.146 52.859 53.050 -0.075 0.000 0.859 130 N CB 0.336 38.790 38.487 -0.056 0.000 0.982 130 N HN 0.251 nan 8.380 nan 0.000 0.493 131 E N 0.660 120.871 120.200 0.018 0.000 2.280 131 E HA 0.360 4.709 4.350 -0.001 0.000 0.261 131 E C -0.405 176.269 176.600 0.123 0.000 1.088 131 E CA -0.174 56.277 56.400 0.085 0.000 0.915 131 E CB 1.173 30.944 29.700 0.120 0.000 1.141 131 E HN -0.013 nan 8.360 nan 0.000 0.433 132 K N -0.018 120.462 120.400 0.135 0.000 2.480 132 K HA 0.573 4.893 4.320 -0.001 0.000 0.258 132 K C -1.502 175.170 176.600 0.121 0.000 0.990 132 K CA -0.779 55.577 56.287 0.116 0.000 0.857 132 K CB 2.304 34.846 32.500 0.070 0.000 1.384 132 K HN 0.133 nan 8.250 nan 0.000 0.446 133 V N 1.970 121.927 119.914 0.073 0.000 2.656 133 V HA 0.367 4.486 4.120 -0.001 0.000 0.307 133 V C -1.271 174.802 176.094 -0.036 0.000 1.051 133 V CA -0.970 61.337 62.300 0.010 0.000 0.893 133 V CB 1.747 33.563 31.823 -0.013 0.000 0.999 133 V HN 0.515 nan 8.190 nan 0.000 0.426 134 L N 5.768 126.952 121.223 -0.065 0.000 2.272 134 L HA 0.681 5.020 4.340 -0.001 0.000 0.289 134 L C -0.502 176.286 176.870 -0.136 0.000 1.032 134 L CA 0.164 54.954 54.840 -0.084 0.000 0.810 134 L CB 1.427 43.443 42.059 -0.072 0.000 1.205 134 L HN 0.467 nan 8.230 nan 0.000 0.422 135 V N 6.981 126.810 119.914 -0.142 0.000 2.459 135 V HA 0.510 4.629 4.120 -0.001 0.000 0.295 135 V C -0.109 175.897 176.094 -0.147 0.000 1.029 135 V CA -0.412 61.778 62.300 -0.183 0.000 0.874 135 V CB 1.745 33.436 31.823 -0.221 0.000 0.985 135 V HN 0.604 nan 8.190 nan 0.000 0.438 136 I N 3.957 124.444 120.570 -0.138 0.000 2.439 136 I HA 0.627 4.797 4.170 -0.001 0.000 0.285 136 I C 0.262 176.339 176.117 -0.066 0.000 1.021 136 I CA -0.470 60.778 61.300 -0.086 0.000 1.091 136 I CB 1.867 39.821 38.000 -0.078 0.000 1.242 136 I HN 0.670 nan 8.210 nan 0.000 0.439 137 A N 4.284 127.088 122.820 -0.028 0.000 2.320 137 A HA 0.716 5.035 4.320 -0.001 0.000 0.287 137 A C -0.111 177.512 177.584 0.066 0.000 1.181 137 A CA -0.198 51.853 52.037 0.023 0.000 0.831 137 A CB 0.770 19.812 19.000 0.070 0.000 1.102 137 A HN 0.603 nan 8.150 nan 0.000 0.513 138 T N 1.967 116.567 114.554 0.076 0.000 3.032 138 T HA 0.579 4.929 4.350 -0.001 0.000 0.312 138 T C -1.854 172.924 174.700 0.130 0.000 1.078 138 T CA -0.505 61.656 62.100 0.101 0.000 1.028 138 T CB 0.942 69.856 68.868 0.077 0.000 1.091 138 T HN 0.712 nan 8.240 nan 0.000 0.457 139 D N 1.664 122.147 120.400 0.137 0.000 2.648 139 D HA 0.398 5.037 4.640 -0.001 0.000 0.244 139 D C -1.145 175.193 176.300 0.063 0.000 1.244 139 D CA -0.225 53.872 54.000 0.162 0.000 0.772 139 D CB 2.430 43.387 40.800 0.262 0.000 1.379 139 D HN 0.661 nan 8.370 nan 0.000 0.428 140 T N -1.337 113.237 114.554 0.033 0.000 2.906 140 T HA 0.697 5.046 4.350 -0.001 0.000 0.302 140 T C -0.244 174.338 174.700 -0.197 0.000 1.002 140 T CA -0.843 61.189 62.100 -0.114 0.000 0.988 140 T CB 1.389 70.147 68.868 -0.184 0.000 0.972 140 T HN 0.379 nan 8.240 nan 0.000 0.447 141 A N 4.426 126.967 122.820 -0.466 0.000 2.539 141 A HA 0.555 4.875 4.320 -0.001 0.000 0.306 141 A C 0.380 177.867 177.584 -0.161 0.000 1.392 141 A CA -0.718 50.904 52.037 -0.692 0.000 1.060 141 A CB -0.181 18.191 19.000 -1.047 0.000 1.134 141 A HN 0.811 nan 8.150 nan 0.000 0.542 142 R N 2.101 122.592 120.500 -0.014 0.000 2.337 142 R HA 0.411 4.750 4.340 -0.001 0.000 0.319 142 R C -0.949 175.544 176.300 0.321 0.000 0.954 142 R CA -0.284 55.979 56.100 0.272 0.000 0.840 142 R CB 0.971 31.415 30.300 0.240 0.000 1.164 142 R HN 0.764 nan 8.270 nan 0.000 0.472 143 Y N 0.960 121.458 120.300 0.331 0.000 2.462 143 Y HA 0.306 4.856 4.550 -0.001 0.000 0.253 143 Y C 1.199 176.966 175.900 -0.221 0.000 1.095 143 Y CA 0.475 58.676 58.100 0.168 0.000 1.283 143 Y CB 1.476 39.996 38.460 0.100 0.000 1.138 143 Y HN 0.872 nan 8.280 nan 0.000 0.522 144 G N 0.463 109.100 108.800 -0.272 0.000 2.592 144 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.685 144 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.685 144 G C -1.122 173.407 174.900 -0.618 0.000 1.278 144 G CA -1.157 43.463 45.100 -0.801 0.000 0.822 144 G HN 0.035 nan 8.290 nan 0.000 0.652 145 L N 1.545 122.360 121.223 -0.681 0.000 2.513 145 L HA 0.143 4.482 4.340 -0.001 0.000 0.272 145 L C 1.378 178.107 176.870 -0.235 0.000 1.187 145 L CA 0.816 55.379 54.840 -0.461 0.000 0.895 145 L CB 0.193 42.021 42.059 -0.385 0.000 1.147 145 L HN 0.927 nan 8.230 nan 0.000 0.483 146 N N -0.512 118.098 118.700 -0.149 0.000 2.828 146 N HA -0.203 4.536 4.740 -0.001 0.000 0.248 146 N C 0.113 175.572 175.510 -0.085 0.000 1.044 146 N CA 1.003 54.001 53.050 -0.085 0.000 0.851 146 N CB -0.851 37.596 38.487 -0.065 0.000 1.136 146 N HN 0.799 nan 8.380 nan 0.000 0.572 147 S N -1.116 114.514 115.700 -0.116 0.000 2.600 147 S HA 0.477 4.946 4.470 -0.001 0.000 0.265 147 S C 1.827 176.368 174.600 -0.098 0.000 1.325 147 S CA -0.208 57.938 58.200 -0.091 0.000 1.002 147 S CB 1.422 64.576 63.200 -0.076 0.000 0.921 147 S HN 0.305 nan 8.310 nan 0.000 0.554 148 G N 1.152 109.896 108.800 -0.093 0.000 2.491 148 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.218 148 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.218 148 G C 1.385 176.130 174.900 -0.258 0.000 1.180 148 G CA 0.637 45.657 45.100 -0.134 0.000 0.774 148 G HN 1.094 nan 8.290 nan 0.000 0.562 149 G N 0.136 108.703 108.800 -0.388 0.000 2.498 149 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.219 149 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.219 149 G C 1.384 175.943 174.900 -0.567 0.000 1.119 149 G CA 1.090 45.651 45.100 -0.898 0.000 0.766 149 G HN 0.568 nan 8.290 nan 0.000 0.552 150 E N 1.010 121.062 120.200 -0.246 0.000 2.086 150 E HA -0.202 4.147 4.350 -0.001 0.000 0.205 150 E C -0.155 176.322 176.600 -0.205 0.000 1.027 150 E CA 1.692 58.017 56.400 -0.124 0.000 0.830 150 E CB -0.408 29.226 29.700 -0.110 0.000 0.751 150 E HN 0.364 nan 8.360 nan 0.000 0.456 151 P HA -0.117 nan 4.420 nan 0.000 0.223 151 P C 0.949 178.005 177.300 -0.407 0.000 1.144 151 P CA 1.831 64.560 63.100 -0.619 0.000 0.783 151 P CB -0.182 30.810 31.700 -1.179 0.000 0.771 152 T N -5.933 108.462 114.554 -0.265 0.000 3.069 152 T HA 0.155 4.505 4.350 -0.001 0.000 0.252 152 T C 0.749 175.490 174.700 0.068 0.000 1.053 152 T CA -0.304 61.736 62.100 -0.100 0.000 0.964 152 T CB -0.555 68.288 68.868 -0.041 0.000 1.005 152 T HN 0.058 nan 8.240 nan 0.000 0.532 153 Q N 0.687 120.543 119.800 0.093 0.000 2.414 153 Q HA 0.490 4.830 4.340 -0.001 0.000 0.288 153 Q C 0.416 176.424 176.000 0.014 0.000 1.086 153 Q CA 0.736 56.618 55.803 0.131 0.000 0.943 153 Q CB 0.409 29.250 28.738 0.172 0.000 1.282 153 Q HN 0.684 nan 8.270 nan 0.000 0.438 154 G N -0.756 108.022 108.800 -0.037 0.000 2.488 154 G HA2 0.676 4.635 3.960 -0.001 0.000 0.301 154 G HA3 0.676 4.635 3.960 -0.001 0.000 0.301 154 G C -2.074 172.768 174.900 -0.097 0.000 1.339 154 G CA -0.142 44.923 45.100 -0.058 0.000 0.803 154 G HN 0.713 nan 8.290 nan 0.000 0.482 155 A N -1.407 121.376 122.820 -0.061 0.000 2.566 155 A HA 1.084 5.403 4.320 -0.001 0.000 0.297 155 A C -0.125 177.467 177.584 0.014 0.000 1.059 155 A CA 0.371 52.382 52.037 -0.044 0.000 0.691 155 A CB 1.642 20.613 19.000 -0.049 0.000 1.282 155 A HN 2.576 nan 8.150 nan 0.000 0.401 156 G N -0.878 107.958 108.800 0.061 0.000 2.328 156 G HA2 0.822 4.781 3.960 -0.001 0.000 0.295 156 G HA3 0.822 4.781 3.960 -0.001 0.000 0.295 156 G C -0.984 174.010 174.900 0.157 0.000 1.413 156 G CA 0.384 45.556 45.100 0.119 0.000 0.817 156 G HN 2.249 nan 8.290 nan 0.000 0.546 157 A N -1.016 121.934 122.820 0.216 0.000 2.539 157 A HA 0.915 5.234 4.320 -0.001 0.000 0.296 157 A C -1.239 176.482 177.584 0.228 0.000 1.073 157 A CA -0.637 51.514 52.037 0.190 0.000 0.700 157 A CB 2.078 21.176 19.000 0.164 0.000 1.296 157 A HN 1.699 nan 8.150 nan 0.000 0.405 158 V N 0.435 120.453 119.914 0.173 0.000 2.656 158 V HA 0.802 4.922 4.120 -0.001 0.000 0.307 158 V C 0.195 176.347 176.094 0.097 0.000 1.051 158 V CA -0.126 62.283 62.300 0.182 0.000 0.893 158 V CB 1.690 33.621 31.823 0.179 0.000 0.999 158 V HN 1.513 nan 8.190 nan 0.000 0.426 159 A N 5.551 128.427 122.820 0.094 0.000 2.365 159 A HA 0.980 5.299 4.320 -0.001 0.000 0.318 159 A C -0.842 176.751 177.584 0.016 0.000 1.091 159 A CA -0.621 51.433 52.037 0.028 0.000 0.763 159 A CB 1.534 20.549 19.000 0.026 0.000 1.248 159 A HN 0.799 nan 8.150 nan 0.000 0.442 160 M N 2.220 121.797 119.600 -0.039 0.000 2.263 160 M HA 0.372 4.852 4.480 -0.001 0.000 0.295 160 M C -1.285 174.987 176.300 -0.047 0.000 1.028 160 M CA -0.571 54.702 55.300 -0.045 0.000 0.921 160 M CB 2.350 34.879 32.600 -0.119 0.000 1.601 160 M HN 0.341 nan 8.290 nan 0.000 0.440 161 V N 4.993 124.896 119.914 -0.017 0.000 2.350 161 V HA 0.390 4.510 4.120 -0.001 0.000 0.276 161 V C -0.054 176.031 176.094 -0.014 0.000 1.028 161 V CA -0.637 61.655 62.300 -0.014 0.000 0.860 161 V CB 1.023 32.850 31.823 0.007 0.000 0.990 161 V HN 0.613 nan 8.190 nan 0.000 0.453 162 I N 4.588 125.145 120.570 -0.022 0.000 2.365 162 I HA 0.754 4.923 4.170 -0.001 0.000 0.291 162 I C 0.457 176.581 176.117 0.011 0.000 1.004 162 I CA 0.203 61.491 61.300 -0.021 0.000 1.311 162 I CB 1.091 39.068 38.000 -0.039 0.000 1.401 162 I HN 0.739 nan 8.210 nan 0.000 0.491 163 A N 6.222 129.044 122.820 0.005 0.000 2.588 163 A HA 0.542 4.861 4.320 -0.001 0.000 0.290 163 A C -0.661 176.935 177.584 0.019 0.000 1.136 163 A CA -0.660 51.405 52.037 0.047 0.000 0.681 163 A CB 1.273 20.304 19.000 0.051 0.000 1.282 163 A HN 0.716 nan 8.150 nan 0.000 0.421 164 H N 0.760 119.832 119.070 0.003 0.000 2.615 164 H HA 0.127 4.682 4.556 -0.001 0.000 0.363 164 H C 0.311 175.637 175.328 -0.003 0.000 1.148 164 H CA 1.302 57.350 56.048 -0.000 0.000 1.401 164 H CB 0.676 30.436 29.762 -0.003 0.000 1.461 164 H HN 0.882 nan 8.280 nan 0.000 0.588 165 N N 1.560 120.317 118.700 0.095 0.000 2.686 165 N HA -0.128 4.611 4.740 -0.001 0.000 0.261 165 N C -2.574 172.947 175.510 0.018 0.000 1.001 165 N CA -0.184 52.898 53.050 0.053 0.000 0.764 165 N CB -0.599 37.926 38.487 0.063 0.000 0.898 165 N HN 0.387 nan 8.380 nan 0.000 0.544 166 P HA 0.096 nan 4.420 nan 0.000 0.271 166 P C 0.158 177.429 177.300 -0.048 0.000 1.216 166 P CA -0.199 62.887 63.100 -0.023 0.000 0.776 166 P CB 0.937 32.626 31.700 -0.017 0.000 0.881 167 S N 1.564 117.189 115.700 -0.126 0.000 2.515 167 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 167 S C 1.589 176.166 174.600 -0.038 0.000 0.987 167 S CA 0.684 58.745 58.200 -0.233 0.000 0.936 167 S CB -0.457 62.261 63.200 -0.802 0.000 0.766 167 S HN 0.472 nan 8.310 nan 0.000 0.528 168 I N -0.865 119.722 120.570 0.029 0.000 3.623 168 I HA 0.310 4.480 4.170 -0.001 0.000 0.253 168 I C -0.371 175.772 176.117 0.042 0.000 1.144 168 I CA 0.306 61.677 61.300 0.118 0.000 1.461 168 I CB 0.437 38.520 38.000 0.139 0.000 1.575 168 I HN 0.027 nan 8.210 nan 0.000 0.445 169 L N 1.125 122.360 121.223 0.020 0.000 2.438 169 L HA 0.623 4.963 4.340 -0.001 0.000 0.270 169 L C -0.661 176.219 176.870 0.016 0.000 0.972 169 L CA -0.643 54.200 54.840 0.004 0.000 0.831 169 L CB 2.110 44.178 42.059 0.015 0.000 1.273 169 L HN 0.080 nan 8.230 nan 0.000 0.405 170 A N 4.707 127.538 122.820 0.019 0.000 2.320 170 A HA 0.606 4.925 4.320 -0.001 0.000 0.287 170 A C -0.368 177.239 177.584 0.039 0.000 1.181 170 A CA -0.356 51.692 52.037 0.017 0.000 0.831 170 A CB 0.133 19.145 19.000 0.020 0.000 1.102 170 A HN 0.670 nan 8.150 nan 0.000 0.513 171 L N 3.752 124.990 121.223 0.025 0.000 2.361 171 L HA 0.136 4.475 4.340 -0.001 0.000 0.278 171 L C 0.302 177.208 176.870 0.060 0.000 1.113 171 L CA -0.584 54.286 54.840 0.049 0.000 0.849 171 L CB 0.199 42.242 42.059 -0.027 0.000 1.155 171 L HN 0.679 nan 8.230 nan 0.000 0.452 172 N N 2.382 121.156 118.700 0.124 0.000 2.381 172 N HA 0.067 4.806 4.740 -0.001 0.000 0.254 172 N C -0.005 175.575 175.510 0.116 0.000 1.264 172 N CA -0.308 52.817 53.050 0.125 0.000 0.942 172 N CB 0.730 39.327 38.487 0.184 0.000 1.190 172 N HN 0.443 nan 8.380 nan 0.000 0.495 173 E N 1.266 121.525 120.200 0.100 0.000 2.122 173 E HA 0.060 4.409 4.350 -0.001 0.000 0.288 173 E C -0.359 176.314 176.600 0.122 0.000 1.260 173 E CA -0.021 56.430 56.400 0.085 0.000 1.344 173 E CB -0.383 29.347 29.700 0.051 0.000 1.337 173 E HN 0.523 nan 8.360 nan 0.000 0.484 174 D N -1.223 119.296 120.400 0.198 0.000 2.523 174 D HA 0.070 4.710 4.640 -0.001 0.000 0.269 174 D C 0.407 176.942 176.300 0.392 0.000 1.374 174 D CA -0.459 53.702 54.000 0.268 0.000 0.820 174 D CB -0.262 40.733 40.800 0.325 0.000 1.211 174 D HN 0.113 nan 8.370 nan 0.000 0.502 175 A N 0.526 123.535 122.820 0.315 0.000 2.511 175 A HA 0.493 4.813 4.320 -0.001 0.000 0.242 175 A C 0.054 177.827 177.584 0.314 0.000 1.069 175 A CA -0.081 52.164 52.037 0.346 0.000 0.763 175 A CB 0.641 19.757 19.000 0.193 0.000 1.001 175 A HN 0.512 nan 8.150 nan 0.000 0.498 176 V N 1.663 121.808 119.914 0.385 0.000 2.841 176 V HA 0.823 4.942 4.120 -0.001 0.000 0.310 176 V C -0.150 176.140 176.094 0.326 0.000 1.090 176 V CA 0.131 62.611 62.300 0.301 0.000 0.930 176 V CB 1.875 33.858 31.823 0.268 0.000 1.014 176 V HN 1.760 nan 8.190 nan 0.000 0.425 177 A N 4.990 127.966 122.820 0.260 0.000 2.380 177 A HA 0.887 5.206 4.320 -0.001 0.000 0.315 177 A C -1.916 175.822 177.584 0.255 0.000 1.101 177 A CA -0.603 51.588 52.037 0.257 0.000 0.771 177 A CB 1.729 20.846 19.000 0.196 0.000 1.287 177 A HN 1.487 nan 8.150 nan 0.000 0.436 178 Y N 0.834 121.185 120.300 0.084 0.000 2.329 178 Y HA 0.553 5.102 4.550 -0.001 0.000 0.328 178 Y C -0.458 175.434 175.900 -0.014 0.000 0.992 178 Y CA -0.174 57.957 58.100 0.052 0.000 1.151 178 Y CB 1.951 40.469 38.460 0.096 0.000 1.150 178 Y HN 0.590 nan 8.280 nan 0.000 0.450 179 T N 6.352 120.586 114.554 -0.533 0.000 2.771 179 T HA 0.339 4.688 4.350 -0.001 0.000 0.281 179 T C -1.101 173.188 174.700 -0.686 0.000 0.982 179 T CA -0.617 61.186 62.100 -0.495 0.000 0.978 179 T CB 0.955 69.635 68.868 -0.312 0.000 0.930 179 T HN 0.669 nan 8.240 nan 0.000 0.447 180 E N 2.555 122.485 120.200 -0.451 0.000 2.263 180 E HA 0.178 4.527 4.350 -0.001 0.000 0.268 180 E C -1.474 175.032 176.600 -0.158 0.000 0.884 180 E CA -0.692 55.540 56.400 -0.281 0.000 0.766 180 E CB 1.269 30.898 29.700 -0.118 0.000 1.196 180 E HN 0.428 nan 8.360 nan 0.000 0.416 181 D N 3.460 123.776 120.400 -0.141 0.000 2.343 181 D HA 0.269 4.909 4.640 -0.001 0.000 0.255 181 D C -1.349 174.867 176.300 -0.140 0.000 1.187 181 D CA 0.202 54.104 54.000 -0.163 0.000 0.875 181 D CB 1.338 42.072 40.800 -0.110 0.000 1.136 181 D HN 0.206 nan 8.370 nan 0.000 0.469 182 V N 5.240 124.997 119.914 -0.262 0.000 3.048 182 V HA 0.283 4.402 4.120 -0.001 0.000 0.303 182 V C -1.645 174.180 176.094 -0.449 0.000 1.214 182 V CA -0.719 61.481 62.300 -0.166 0.000 0.984 182 V CB 1.902 33.730 31.823 0.009 0.000 1.054 182 V HN 0.434 nan 8.190 nan 0.000 0.430 183 Y N 4.994 125.236 120.300 -0.097 0.000 2.849 183 Y HA 0.314 4.864 4.550 -0.001 0.000 0.356 183 Y C 1.212 177.205 175.900 0.154 0.000 1.236 183 Y CA -0.425 57.537 58.100 -0.230 0.000 1.508 183 Y CB 0.412 38.448 38.460 -0.707 0.000 1.619 183 Y HN 0.843 nan 8.280 nan 0.000 0.513 184 D N 0.334 120.931 120.400 0.328 0.000 2.216 184 D HA -0.027 4.613 4.640 -0.001 0.000 0.208 184 D C 0.161 176.856 176.300 0.658 0.000 0.960 184 D CA 0.511 54.785 54.000 0.456 0.000 0.861 184 D CB 0.431 41.464 40.800 0.389 0.000 0.985 184 D HN 0.300 nan 8.370 nan 0.000 0.493 185 F N -0.331 119.932 119.950 0.523 0.000 2.654 185 F HA 0.461 4.987 4.527 -0.001 0.000 0.314 185 F C -2.152 173.984 175.800 0.559 0.000 1.116 185 F CA -1.047 57.244 58.000 0.486 0.000 1.017 185 F CB 1.296 40.492 39.000 0.326 0.000 1.285 185 F HN 0.043 nan 8.300 nan 0.000 0.448 186 W N 5.036 126.236 121.300 -0.167 0.000 3.064 186 W HA 0.604 5.263 4.660 -0.001 0.000 0.328 186 W C -2.279 174.049 176.519 -0.319 0.000 1.210 186 W CA -1.189 56.104 57.345 -0.086 0.000 1.178 186 W CB 0.940 30.451 29.460 0.085 0.000 1.416 186 W HN 0.772 nan 8.180 nan 0.000 0.568 187 R N 2.856 123.270 120.500 -0.144 0.000 2.850 187 R HA 0.404 4.743 4.340 -0.001 0.000 0.266 187 R C -2.726 173.504 176.300 -0.117 0.000 1.782 187 R CA -1.232 54.704 56.100 -0.273 0.000 1.310 187 R CB 0.926 31.118 30.300 -0.181 0.000 1.337 187 R HN 0.253 nan 8.270 nan 0.000 0.546 188 P HA 0.006 nan 4.420 nan 0.000 0.268 188 P C -0.344 176.977 177.300 0.035 0.000 1.208 188 P CA 0.006 63.084 63.100 -0.036 0.000 0.777 188 P CB 0.688 32.317 31.700 -0.119 0.000 0.875 189 T N -1.228 113.377 114.554 0.085 0.000 2.940 189 T HA 0.362 4.711 4.350 -0.001 0.000 0.309 189 T C 1.218 176.005 174.700 0.145 0.000 1.056 189 T CA 0.296 62.452 62.100 0.094 0.000 1.137 189 T CB 0.295 69.206 68.868 0.072 0.000 0.976 189 T HN 0.863 nan 8.240 nan 0.000 0.547 190 G N 1.480 110.345 108.800 0.110 0.000 2.232 190 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.226 190 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.226 190 G C -0.135 174.781 174.900 0.026 0.000 0.996 190 G CA -0.064 45.081 45.100 0.074 0.000 0.626 190 G HN 1.032 nan 8.290 nan 0.000 0.509 191 H N 1.120 120.156 119.070 -0.057 0.000 2.517 191 H HA 0.542 5.097 4.556 -0.001 0.000 0.317 191 H C 1.430 176.663 175.328 -0.158 0.000 1.080 191 H CA -0.122 55.869 56.048 -0.096 0.000 1.301 191 H CB 1.381 31.082 29.762 -0.103 0.000 1.425 191 H HN 0.117 nan 8.280 nan 0.000 0.471 192 K N 2.828 123.097 120.400 -0.219 0.000 2.155 192 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 192 K C -0.317 175.943 176.600 -0.568 0.000 1.052 192 K CA 1.021 57.018 56.287 -0.483 0.000 0.948 192 K CB 0.272 32.255 32.500 -0.861 0.000 0.728 192 K HN 0.418 nan 8.250 nan 0.000 0.448 193 Y N 0.811 121.160 120.300 0.081 0.000 2.468 193 Y HA 0.344 4.894 4.550 -0.001 0.000 0.342 193 Y C -2.336 173.530 175.900 -0.057 0.000 1.021 193 Y CA -3.755 54.375 58.100 0.051 0.000 1.079 193 Y CB 0.399 38.926 38.460 0.112 0.000 1.226 193 Y HN -0.130 nan 8.280 nan 0.000 0.460 194 P HA 0.112 nan 4.420 nan 0.000 0.269 194 P C -0.853 176.233 177.300 -0.358 0.000 1.215 194 P CA -0.073 62.760 63.100 -0.445 0.000 0.780 194 P CB 0.601 31.819 31.700 -0.803 0.000 0.898 195 L N 2.069 122.880 121.223 -0.687 0.000 2.292 195 L HA 0.454 4.794 4.340 -0.001 0.000 0.284 195 L C -0.116 176.422 176.870 -0.553 0.000 1.065 195 L CA -0.553 53.866 54.840 -0.702 0.000 0.806 195 L CB 0.948 42.228 42.059 -1.298 0.000 1.175 195 L HN 0.064 nan 8.230 nan 0.000 0.431 196 V N 1.683 121.499 119.914 -0.162 0.000 2.709 196 V HA 0.294 4.413 4.120 -0.001 0.000 0.308 196 V C -0.807 175.386 176.094 0.164 0.000 1.062 196 V CA -0.627 61.745 62.300 0.120 0.000 0.901 196 V CB 2.295 34.273 31.823 0.259 0.000 1.003 196 V HN 0.626 nan 8.190 nan 0.000 0.425 197 D N 2.976 123.547 120.400 0.286 0.000 2.473 197 D HA 0.349 4.988 4.640 -0.001 0.000 0.226 197 D C 1.151 177.584 176.300 0.221 0.000 1.089 197 D CA 0.321 54.469 54.000 0.246 0.000 0.883 197 D CB 1.764 42.747 40.800 0.305 0.000 1.029 197 D HN 0.628 nan 8.370 nan 0.000 0.517 198 G N 2.979 111.869 108.800 0.150 0.000 2.514 198 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 198 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 198 G C 1.404 176.382 174.900 0.129 0.000 1.198 198 G CA 1.222 46.392 45.100 0.117 0.000 0.780 198 G HN 0.570 nan 8.290 nan 0.000 0.565 199 A N 0.378 123.262 122.820 0.108 0.000 1.877 199 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 199 A C 2.427 180.089 177.584 0.129 0.000 1.186 199 A CA 1.446 53.544 52.037 0.102 0.000 0.620 199 A CB -0.592 18.456 19.000 0.079 0.000 0.822 199 A HN 0.354 nan 8.150 nan 0.000 0.443 200 L N 0.550 121.866 121.223 0.155 0.000 2.043 200 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 200 L C 2.986 179.980 176.870 0.206 0.000 1.075 200 L CA 2.298 57.245 54.840 0.177 0.000 0.752 200 L CB -0.389 41.796 42.059 0.210 0.000 0.891 200 L HN 0.685 nan 8.230 nan 0.000 0.432 201 S N -0.998 114.846 115.700 0.240 0.000 2.387 201 S HA -0.186 4.284 4.470 -0.001 0.000 0.226 201 S C 1.841 176.577 174.600 0.227 0.000 1.026 201 S CA 0.745 59.117 58.200 0.287 0.000 0.972 201 S CB -0.146 63.260 63.200 0.343 0.000 0.814 201 S HN 0.413 nan 8.310 nan 0.000 0.477 202 K N 1.467 121.970 120.400 0.173 0.000 1.991 202 K HA -0.106 4.214 4.320 -0.001 0.000 0.212 202 K C 1.964 178.633 176.600 0.115 0.000 1.049 202 K CA 1.746 58.100 56.287 0.111 0.000 0.932 202 K CB -0.422 32.135 32.500 0.094 0.000 0.717 202 K HN 0.379 nan 8.250 nan 0.000 0.441 203 D N 0.790 121.260 120.400 0.117 0.000 2.123 203 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 203 D C 1.895 178.273 176.300 0.131 0.000 0.992 203 D CA 1.538 55.604 54.000 0.109 0.000 0.833 203 D CB -0.245 40.615 40.800 0.099 0.000 0.954 203 D HN 0.267 nan 8.370 nan 0.000 0.455 204 A N 0.110 123.031 122.820 0.168 0.000 1.969 204 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 204 A C 2.144 179.793 177.584 0.109 0.000 1.169 204 A CA 1.060 53.218 52.037 0.201 0.000 0.635 204 A CB -0.951 18.220 19.000 0.285 0.000 0.810 204 A HN 0.321 nan 8.150 nan 0.000 0.445 205 Y N 0.663 120.857 120.300 -0.176 0.000 2.097 205 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 205 Y C 2.133 177.951 175.900 -0.138 0.000 1.152 205 Y CA 2.140 59.940 58.100 -0.501 0.000 1.136 205 Y CB -0.128 38.113 38.460 -0.365 0.000 0.975 205 Y HN 0.257 nan 8.280 nan 0.000 0.498 206 I N 0.072 120.751 120.570 0.182 0.000 2.252 206 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 206 I C 2.600 178.761 176.117 0.073 0.000 1.102 206 I CA 1.656 63.051 61.300 0.159 0.000 1.385 206 I CB -0.672 37.397 38.000 0.114 0.000 1.064 206 I HN 0.260 nan 8.210 nan 0.000 0.414 207 R N 0.707 121.246 120.500 0.065 0.000 2.081 207 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 207 R C 2.532 178.832 176.300 0.001 0.000 1.131 207 R CA 1.922 58.041 56.100 0.031 0.000 0.960 207 R CB -0.171 30.179 30.300 0.083 0.000 0.856 207 R HN 0.166 nan 8.270 nan 0.000 0.436 208 S N -0.301 115.473 115.700 0.124 0.000 2.368 208 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 208 S C 1.657 176.318 174.600 0.103 0.000 1.029 208 S CA 1.174 59.547 58.200 0.288 0.000 0.988 208 S CB -0.412 63.156 63.200 0.614 0.000 0.838 208 S HN 0.502 nan 8.310 nan 0.000 0.462 209 F N 1.809 121.501 119.950 -0.431 0.000 2.102 209 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 209 F C 2.472 177.990 175.800 -0.470 0.000 1.105 209 F CA 1.890 59.207 58.000 -1.139 0.000 1.239 209 F CB -0.381 37.858 39.000 -1.268 0.000 0.991 209 F HN 0.272 nan 8.300 nan 0.000 0.474 210 Q N -0.181 119.325 119.800 -0.490 0.000 2.050 210 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 210 Q C 2.280 178.041 176.000 -0.399 0.000 0.980 210 Q CA 1.522 57.051 55.803 -0.457 0.000 0.840 210 Q CB -0.288 28.318 28.738 -0.221 0.000 0.898 210 Q HN 0.446 nan 8.270 nan 0.000 0.424 211 Q N 0.156 119.707 119.800 -0.416 0.000 2.030 211 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 211 Q C 2.234 177.993 176.000 -0.401 0.000 0.986 211 Q CA 1.622 57.086 55.803 -0.565 0.000 0.843 211 Q CB -0.435 27.526 28.738 -1.296 0.000 0.904 211 Q HN 0.256 nan 8.270 nan 0.000 0.420 212 S N 0.459 116.006 115.700 -0.255 0.000 2.356 212 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 212 S C 1.366 175.883 174.600 -0.138 0.000 1.032 212 S CA 1.005 59.201 58.200 -0.007 0.000 1.005 212 S CB -0.480 62.900 63.200 0.300 0.000 0.867 212 S HN 0.587 nan 8.310 nan 0.000 0.449 213 W N 3.075 124.007 121.300 -0.613 0.000 2.352 213 W HA -0.216 4.444 4.660 -0.001 0.000 0.322 213 W C 1.618 177.863 176.519 -0.456 0.000 1.208 213 W CA 1.472 58.303 57.345 -0.858 0.000 1.286 213 W CB -0.772 27.902 29.460 -1.311 0.000 1.167 213 W HN 0.248 nan 8.180 nan 0.000 0.469 214 N N 1.049 119.344 118.700 -0.674 0.000 2.069 214 N HA -0.293 4.446 4.740 -0.001 0.000 0.196 214 N C 1.496 176.717 175.510 -0.483 0.000 1.024 214 N CA 2.566 55.255 53.050 -0.601 0.000 0.869 214 N CB -0.911 37.373 38.487 -0.338 0.000 1.035 214 N HN 0.370 nan 8.380 nan 0.000 0.434 215 E N -0.293 119.714 120.200 -0.320 0.000 2.072 215 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 215 E C 1.945 178.435 176.600 -0.185 0.000 0.982 215 E CA 0.623 56.906 56.400 -0.195 0.000 0.803 215 E CB -0.489 29.161 29.700 -0.082 0.000 0.755 215 E HN 0.432 nan 8.360 nan 0.000 0.453 216 Y N 0.691 120.826 120.300 -0.276 0.000 2.062 216 Y HA -0.350 4.200 4.550 -0.001 0.000 0.276 216 Y C 2.132 177.819 175.900 -0.355 0.000 1.189 216 Y CA 2.638 60.602 58.100 -0.225 0.000 1.130 216 Y CB -0.795 37.563 38.460 -0.171 0.000 0.959 216 Y HN 0.153 nan 8.280 nan 0.000 0.499 217 A N -0.119 122.308 122.820 -0.656 0.000 1.933 217 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 217 A C 2.276 179.610 177.584 -0.418 0.000 1.175 217 A CA 1.881 53.513 52.037 -0.675 0.000 0.628 217 A CB -0.778 17.607 19.000 -1.025 0.000 0.814 217 A HN 0.588 nan 8.150 nan 0.000 0.444 218 K N -0.378 119.802 120.400 -0.367 0.000 2.057 218 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 218 K C 2.173 178.653 176.600 -0.200 0.000 1.050 218 K CA 1.346 57.489 56.287 -0.240 0.000 0.935 218 K CB -0.174 32.205 32.500 -0.201 0.000 0.715 218 K HN 0.415 nan 8.250 nan 0.000 0.439 219 R N -0.365 120.004 120.500 -0.219 0.000 2.115 219 R HA -0.002 4.337 4.340 -0.001 0.000 0.226 219 R C 1.916 178.097 176.300 -0.199 0.000 1.100 219 R CA 0.942 56.937 56.100 -0.175 0.000 0.980 219 R CB 0.131 30.344 30.300 -0.145 0.000 0.875 219 R HN 0.276 nan 8.270 nan 0.000 0.445 220 Q N -0.813 118.806 119.800 -0.302 0.000 2.281 220 Q HA 0.140 4.479 4.340 -0.001 0.000 0.215 220 Q C 0.673 176.561 176.000 -0.187 0.000 0.867 220 Q CA 0.568 56.205 55.803 -0.277 0.000 0.940 220 Q CB 1.335 29.785 28.738 -0.481 0.000 1.111 220 Q HN 0.453 nan 8.270 nan 0.000 0.513 221 G N 2.339 111.030 108.800 -0.181 0.000 2.338 221 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.296 221 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.296 221 G C -0.117 174.732 174.900 -0.085 0.000 1.040 221 G CA 0.571 45.599 45.100 -0.120 0.000 1.004 221 G HN 0.131 nan 8.290 nan 0.000 0.509 222 K N -0.467 119.878 120.400 -0.092 0.000 2.238 222 K HA 0.759 5.078 4.320 -0.001 0.000 0.239 222 K C 0.338 177.021 176.600 0.138 0.000 0.987 222 K CA -0.077 56.241 56.287 0.051 0.000 0.857 222 K CB 1.955 34.572 32.500 0.195 0.000 1.154 222 K HN 0.510 nan 8.250 nan 0.000 0.439 223 S N 0.058 115.931 115.700 0.289 0.000 2.704 223 S HA 0.341 4.810 4.470 -0.001 0.000 0.296 223 S C 1.174 176.141 174.600 0.611 0.000 1.138 223 S CA -0.851 57.604 58.200 0.427 0.000 0.875 223 S CB 0.647 63.982 63.200 0.224 0.000 1.151 223 S HN 0.568 nan 8.310 nan 0.000 0.500 224 L N 1.082 122.610 121.223 0.510 0.000 2.013 224 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 224 L C 3.141 180.181 176.870 0.284 0.000 1.073 224 L CA 1.921 56.941 54.840 0.300 0.000 0.753 224 L CB -1.201 40.891 42.059 0.056 0.000 0.890 224 L HN 0.961 nan 8.230 nan 0.000 0.432 225 A N -0.222 122.710 122.820 0.187 0.000 2.117 225 A HA -0.292 4.027 4.320 -0.001 0.000 0.224 225 A C 1.814 179.452 177.584 0.089 0.000 1.167 225 A CA 2.261 54.370 52.037 0.121 0.000 0.664 225 A CB -0.643 18.409 19.000 0.086 0.000 0.811 225 A HN 0.488 nan 8.150 nan 0.000 0.470 226 D N -1.718 118.729 120.400 0.079 0.000 2.317 226 D HA 0.064 4.703 4.640 -0.001 0.000 0.211 226 D C -0.284 175.836 176.300 -0.299 0.000 0.966 226 D CA 0.540 54.454 54.000 -0.144 0.000 0.876 226 D CB -0.056 40.592 40.800 -0.252 0.000 0.927 226 D HN 0.488 nan 8.370 nan 0.000 0.519 227 F N -0.071 119.948 119.950 0.115 0.000 2.427 227 F HA 0.390 4.917 4.527 -0.001 0.000 0.346 227 F C 1.316 177.146 175.800 0.049 0.000 1.120 227 F CA -0.904 57.149 58.000 0.088 0.000 1.033 227 F CB 1.792 40.847 39.000 0.093 0.000 1.126 227 F HN -0.230 nan 8.300 nan 0.000 0.462 228 A N 2.165 125.092 122.820 0.178 0.000 1.972 228 A HA 0.055 4.374 4.320 -0.001 0.000 0.219 228 A C 0.882 178.531 177.584 0.109 0.000 1.169 228 A CA 1.463 53.566 52.037 0.111 0.000 0.635 228 A CB -0.147 18.896 19.000 0.072 0.000 0.810 228 A HN 0.557 nan 8.150 nan 0.000 0.446 229 S N -2.088 113.690 115.700 0.130 0.000 2.558 229 S HA 0.549 5.019 4.470 -0.001 0.000 0.277 229 S C -1.369 173.244 174.600 0.021 0.000 1.143 229 S CA -0.750 57.493 58.200 0.071 0.000 0.865 229 S CB 0.517 63.733 63.200 0.027 0.000 1.102 229 S HN 0.266 nan 8.310 nan 0.000 0.454 230 L N 2.308 123.524 121.223 -0.012 0.000 2.344 230 L HA 0.737 5.077 4.340 -0.001 0.000 0.272 230 L C -0.259 176.517 176.870 -0.156 0.000 1.035 230 L CA -0.835 53.891 54.840 -0.191 0.000 0.807 230 L CB 1.679 43.581 42.059 -0.262 0.000 1.237 230 L HN 0.784 nan 8.230 nan 0.000 0.442 231 C N 2.226 121.284 119.300 -0.403 0.000 2.609 231 C HA 0.704 5.164 4.460 -0.001 0.000 0.313 231 C C -0.845 173.912 174.990 -0.388 0.000 1.175 231 C CA -0.595 58.272 59.018 -0.252 0.000 1.434 231 C CB 0.699 28.288 27.740 -0.253 0.000 2.005 231 C HN 0.614 nan 8.230 nan 0.000 0.471 232 F N 3.027 122.925 119.950 -0.087 0.000 2.563 232 F HA 0.395 4.921 4.527 -0.001 0.000 0.316 232 F C 0.262 176.060 175.800 -0.002 0.000 1.076 232 F CA -0.627 57.386 58.000 0.023 0.000 0.921 232 F CB 0.965 40.044 39.000 0.131 0.000 1.209 232 F HN 0.764 nan 8.300 nan 0.000 0.462 233 H N 1.895 121.058 119.070 0.156 0.000 3.187 233 H HA 0.235 4.790 4.556 -0.001 0.000 0.286 233 H C -1.025 174.424 175.328 0.203 0.000 0.944 233 H CA -0.048 56.071 56.048 0.118 0.000 1.429 233 H CB 0.265 30.098 29.762 0.117 0.000 1.483 233 H HN 0.297 nan 8.280 nan 0.000 0.555 234 V N 10.002 129.685 119.914 -0.386 0.000 2.288 234 V HA 0.155 4.275 4.120 -0.001 0.000 0.266 234 V C -1.453 174.329 176.094 -0.521 0.000 1.048 234 V CA -1.025 61.022 62.300 -0.422 0.000 0.842 234 V CB 1.197 32.883 31.823 -0.229 0.000 1.064 234 V HN 0.854 nan 8.190 nan 0.000 0.472 235 P HA 0.075 nan 4.420 nan 0.000 0.226 235 P C -0.051 177.273 177.300 0.040 0.000 1.161 235 P CA 0.813 63.812 63.100 -0.167 0.000 0.804 235 P CB 0.317 31.998 31.700 -0.032 0.000 0.829 236 F N -4.018 115.813 119.950 -0.199 0.000 2.688 236 F HA 0.437 4.964 4.527 -0.001 0.000 0.308 236 F C 1.221 176.916 175.800 -0.176 0.000 1.117 236 F CA -0.705 57.189 58.000 -0.176 0.000 0.976 236 F CB -0.309 38.586 39.000 -0.175 0.000 1.291 236 F HN -0.357 nan 8.300 nan 0.000 0.439 237 T N -2.160 112.383 114.554 -0.018 0.000 2.759 237 T HA -0.190 4.159 4.350 -0.001 0.000 0.269 237 T C 1.583 176.249 174.700 -0.057 0.000 1.042 237 T CA 1.886 63.951 62.100 -0.058 0.000 1.140 237 T CB -0.246 68.604 68.868 -0.030 0.000 0.864 237 T HN 0.644 nan 8.240 nan 0.000 0.455 238 K N 0.487 120.882 120.400 -0.008 0.000 2.209 238 K HA 0.138 4.457 4.320 -0.001 0.000 0.204 238 K C 2.126 178.509 176.600 -0.360 0.000 1.048 238 K CA 0.980 57.235 56.287 -0.054 0.000 0.940 238 K CB -0.554 32.048 32.500 0.170 0.000 0.729 238 K HN 0.398 nan 8.250 nan 0.000 0.451 239 M N -0.846 118.224 119.600 -0.883 0.000 2.175 239 M HA 0.054 4.534 4.480 -0.001 0.000 0.264 239 M C 1.759 177.510 176.300 -0.917 0.000 1.063 239 M CA 1.876 56.480 55.300 -1.160 0.000 1.119 239 M CB -0.615 30.836 32.600 -1.915 0.000 1.377 239 M HN 0.141 nan 8.290 nan 0.000 0.415 240 G N -0.758 107.592 108.800 -0.750 0.000 2.421 240 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 240 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 240 G C 1.573 175.709 174.900 -1.274 0.000 1.143 240 G CA 1.029 45.640 45.100 -0.815 0.000 0.784 240 G HN 0.457 nan 8.290 nan 0.000 0.541 241 K N 0.856 120.622 120.400 -1.056 0.000 2.062 241 K HA 0.070 4.390 4.320 -0.001 0.000 0.205 241 K C 2.364 178.597 176.600 -0.612 0.000 1.051 241 K CA 1.175 56.886 56.287 -0.960 0.000 0.941 241 K CB -0.221 31.929 32.500 -0.585 0.000 0.719 241 K HN 0.208 nan 8.250 nan 0.000 0.440 242 K N 0.069 120.186 120.400 -0.471 0.000 2.009 242 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 242 K C 2.175 178.582 176.600 -0.322 0.000 1.049 242 K CA 1.570 57.663 56.287 -0.325 0.000 0.929 242 K CB -0.401 31.951 32.500 -0.247 0.000 0.714 242 K HN 0.252 nan 8.250 nan 0.000 0.440 243 A N 1.431 124.003 122.820 -0.414 0.000 1.892 243 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 243 A C 2.141 179.511 177.584 -0.356 0.000 1.188 243 A CA 1.550 53.395 52.037 -0.319 0.000 0.631 243 A CB -0.670 18.128 19.000 -0.336 0.000 0.822 243 A HN 0.271 nan 8.150 nan 0.000 0.447 244 L N -0.152 120.661 121.223 -0.684 0.000 1.976 244 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 244 L C 2.194 178.939 176.870 -0.208 0.000 1.071 244 L CA 2.464 57.042 54.840 -0.437 0.000 0.746 244 L CB -0.789 40.884 42.059 -0.642 0.000 0.890 244 L HN 0.372 nan 8.230 nan 0.000 0.432 245 E N -0.088 119.957 120.200 -0.259 0.000 2.219 245 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 245 E C 2.313 178.855 176.600 -0.097 0.000 0.998 245 E CA 1.327 57.629 56.400 -0.163 0.000 0.818 245 E CB -0.590 29.007 29.700 -0.173 0.000 0.741 245 E HN 0.748 nan 8.360 nan 0.000 0.477 246 S N -0.213 115.439 115.700 -0.080 0.000 2.474 246 S HA -0.082 4.387 4.470 -0.001 0.000 0.235 246 S C 1.671 176.268 174.600 -0.006 0.000 0.997 246 S CA 0.486 58.670 58.200 -0.026 0.000 0.949 246 S CB 0.052 63.255 63.200 0.005 0.000 0.766 246 S HN 0.116 nan 8.310 nan 0.000 0.517 247 I N 0.689 121.257 120.570 -0.003 0.000 4.227 247 I HA 0.420 4.590 4.170 -0.001 0.000 0.334 247 I C 1.187 177.272 176.117 -0.053 0.000 1.341 247 I CA -0.305 60.973 61.300 -0.036 0.000 1.123 247 I CB 0.493 38.426 38.000 -0.112 0.000 1.097 247 I HN 0.540 nan 8.210 nan 0.000 0.399 248 I N -2.743 117.797 120.570 -0.050 0.000 4.018 248 I HA 0.198 4.368 4.170 -0.001 0.000 0.337 248 I C 1.195 177.297 176.117 -0.025 0.000 1.327 248 I CA 0.123 61.397 61.300 -0.043 0.000 1.100 248 I CB -0.250 37.717 38.000 -0.055 0.000 1.025 248 I HN -0.054 nan 8.210 nan 0.000 0.396 249 D N 1.403 121.788 120.400 -0.025 0.000 2.228 249 D HA -0.263 4.376 4.640 -0.001 0.000 0.203 249 D C 0.974 177.272 176.300 -0.004 0.000 0.988 249 D CA 1.396 55.386 54.000 -0.017 0.000 0.864 249 D CB -1.063 39.726 40.800 -0.018 0.000 0.928 249 D HN 0.510 nan 8.370 nan 0.000 0.469 250 N N -0.327 118.375 118.700 0.004 0.000 2.346 250 N HA 0.392 5.132 4.740 -0.001 0.000 0.225 250 N C -0.751 174.775 175.510 0.027 0.000 1.144 250 N CA -0.065 52.996 53.050 0.018 0.000 0.837 250 N CB 0.510 39.012 38.487 0.025 0.000 1.069 250 N HN 0.242 nan 8.380 nan 0.000 0.487 251 A N 0.604 123.436 122.820 0.020 0.000 2.401 251 A HA 0.305 4.625 4.320 -0.001 0.000 0.310 251 A C -0.854 176.742 177.584 0.021 0.000 1.075 251 A CA -1.002 51.052 52.037 0.028 0.000 0.746 251 A CB 0.931 19.948 19.000 0.027 0.000 1.277 251 A HN 0.305 nan 8.150 nan 0.000 0.425 252 D N 1.906 122.321 120.400 0.026 0.000 2.423 252 D HA -0.041 4.598 4.640 -0.001 0.000 0.238 252 D C 0.396 176.706 176.300 0.018 0.000 1.142 252 D CA -0.175 53.838 54.000 0.021 0.000 0.884 252 D CB 0.810 41.624 40.800 0.024 0.000 1.199 252 D HN 0.570 nan 8.370 nan 0.000 0.438 253 E N 1.813 122.020 120.200 0.013 0.000 2.208 253 E HA -0.220 4.129 4.350 -0.001 0.000 0.202 253 E C 1.735 178.343 176.600 0.014 0.000 1.014 253 E CA 1.535 57.941 56.400 0.010 0.000 0.819 253 E CB -0.729 28.976 29.700 0.008 0.000 0.735 253 E HN 0.608 nan 8.360 nan 0.000 0.469 254 T N 0.982 115.547 114.554 0.019 0.000 2.737 254 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 254 T C 2.018 176.735 174.700 0.028 0.000 1.038 254 T CA 1.888 64.002 62.100 0.023 0.000 1.144 254 T CB -0.387 68.495 68.868 0.024 0.000 0.866 254 T HN 0.222 nan 8.240 nan 0.000 0.434 255 T N 2.250 116.824 114.554 0.033 0.000 2.788 255 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 255 T C 2.135 176.854 174.700 0.031 0.000 1.044 255 T CA 1.044 63.169 62.100 0.042 0.000 1.139 255 T CB -0.235 68.664 68.868 0.051 0.000 0.867 255 T HN 0.452 nan 8.240 nan 0.000 0.454 256 Q N 0.379 120.190 119.800 0.018 0.000 2.079 256 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 256 Q C 2.427 178.432 176.000 0.008 0.000 0.974 256 Q CA 1.239 57.045 55.803 0.005 0.000 0.840 256 Q CB -0.085 28.652 28.738 -0.002 0.000 0.898 256 Q HN 0.619 nan 8.270 nan 0.000 0.430 257 E N 0.896 121.104 120.200 0.014 0.000 2.072 257 E HA -0.191 4.158 4.350 -0.001 0.000 0.190 257 E C 2.143 178.758 176.600 0.025 0.000 0.982 257 E CA 0.526 56.935 56.400 0.016 0.000 0.803 257 E CB 0.058 29.768 29.700 0.015 0.000 0.755 257 E HN 0.125 nan 8.360 nan 0.000 0.453 258 R N 0.583 121.102 120.500 0.032 0.000 2.081 258 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 258 R C 2.435 178.766 176.300 0.051 0.000 1.131 258 R CA 1.213 57.338 56.100 0.041 0.000 0.960 258 R CB -0.252 30.076 30.300 0.047 0.000 0.856 258 R HN 0.267 nan 8.270 nan 0.000 0.436 259 L N 0.039 121.293 121.223 0.051 0.000 2.072 259 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 259 L C 2.747 179.666 176.870 0.082 0.000 1.079 259 L CA 1.247 56.127 54.840 0.067 0.000 0.752 259 L CB -0.408 41.682 42.059 0.051 0.000 0.906 259 L HN 0.186 nan 8.230 nan 0.000 0.436 260 R N -0.590 119.937 120.500 0.045 0.000 2.096 260 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 260 R C 2.633 178.981 176.300 0.080 0.000 1.127 260 R CA 1.517 57.641 56.100 0.040 0.000 0.968 260 R CB -0.373 29.926 30.300 -0.003 0.000 0.861 260 R HN 0.225 nan 8.270 nan 0.000 0.440 261 S N -0.153 115.582 115.700 0.058 0.000 2.355 261 S HA -0.072 4.397 4.470 -0.001 0.000 0.222 261 S C 2.058 176.685 174.600 0.045 0.000 1.031 261 S CA 1.292 59.520 58.200 0.047 0.000 0.993 261 S CB -0.422 62.798 63.200 0.033 0.000 0.859 261 S HN 0.496 nan 8.310 nan 0.000 0.453 262 G N 0.136 108.969 108.800 0.055 0.000 2.545 262 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 262 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 262 G C 1.241 176.157 174.900 0.027 0.000 1.218 262 G CA 1.183 46.305 45.100 0.037 0.000 0.787 262 G HN 0.587 nan 8.290 nan 0.000 0.571 263 Y N 1.624 121.919 120.300 -0.008 0.000 2.062 263 Y HA -0.286 4.264 4.550 -0.001 0.000 0.273 263 Y C 2.953 178.820 175.900 -0.055 0.000 1.206 263 Y CA 2.566 60.652 58.100 -0.024 0.000 1.125 263 Y CB -0.055 38.371 38.460 -0.057 0.000 0.951 263 Y HN 0.207 nan 8.280 nan 0.000 0.501 264 E N 0.087 120.295 120.200 0.012 0.000 2.077 264 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 264 E C 1.890 178.415 176.600 -0.125 0.000 0.989 264 E CA 1.493 57.862 56.400 -0.052 0.000 0.800 264 E CB -0.501 29.207 29.700 0.013 0.000 0.746 264 E HN 0.608 nan 8.360 nan 0.000 0.452 265 D N 0.479 120.815 120.400 -0.106 0.000 2.144 265 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 265 D C 1.785 177.951 176.300 -0.224 0.000 0.984 265 D CA 1.441 55.362 54.000 -0.130 0.000 0.834 265 D CB -0.239 40.510 40.800 -0.084 0.000 0.955 265 D HN 0.169 nan 8.370 nan 0.000 0.465 266 A N 0.561 123.217 122.820 -0.273 0.000 2.015 266 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 266 A C 2.138 179.485 177.584 -0.394 0.000 1.163 266 A CA 1.549 53.388 52.037 -0.331 0.000 0.646 266 A CB -0.272 18.530 19.000 -0.330 0.000 0.806 266 A HN 0.253 nan 8.150 nan 0.000 0.448 267 V N -3.816 115.831 119.914 -0.444 0.000 3.483 267 V HA 0.110 4.229 4.120 -0.001 0.000 0.301 267 V C 1.246 177.228 176.094 -0.187 0.000 1.389 267 V CA 0.755 62.841 62.300 -0.358 0.000 1.101 267 V CB -0.110 31.447 31.823 -0.442 0.000 0.971 267 V HN 0.437 nan 8.190 nan 0.000 0.434 268 D N 0.815 121.119 120.400 -0.160 0.000 2.092 268 D HA -0.232 4.407 4.640 -0.001 0.000 0.193 268 D C 1.833 178.258 176.300 0.209 0.000 0.994 268 D CA 2.068 56.068 54.000 -0.000 0.000 0.828 268 D CB 0.033 40.805 40.800 -0.047 0.000 0.963 268 D HN 0.530 nan 8.370 nan 0.000 0.450 269 Y N 1.697 121.994 120.300 -0.004 0.000 2.181 269 Y HA -0.070 4.479 4.550 -0.001 0.000 0.288 269 Y C 2.298 178.182 175.900 -0.026 0.000 1.146 269 Y CA 0.472 58.570 58.100 -0.003 0.000 1.164 269 Y CB -1.178 37.175 38.460 -0.177 0.000 0.982 269 Y HN 0.145 nan 8.280 nan 0.000 0.515 270 N N 0.405 119.121 118.700 0.027 0.000 2.272 270 N HA -0.216 4.524 4.740 -0.001 0.000 0.185 270 N C 2.042 177.504 175.510 -0.080 0.000 1.014 270 N CA 0.972 53.981 53.050 -0.068 0.000 0.870 270 N CB -0.278 38.130 38.487 -0.131 0.000 0.975 270 N HN 0.396 nan 8.380 nan 0.000 0.433 271 R N 0.530 120.962 120.500 -0.113 0.000 2.148 271 R HA -0.099 4.240 4.340 -0.001 0.000 0.227 271 R C 0.695 176.700 176.300 -0.492 0.000 1.103 271 R CA 1.139 57.046 56.100 -0.321 0.000 0.983 271 R CB -0.007 30.033 30.300 -0.433 0.000 0.874 271 R HN 0.270 nan 8.270 nan 0.000 0.451 272 Y N -1.100 119.159 120.300 -0.069 0.000 2.524 272 Y HA 0.178 4.728 4.550 -0.001 0.000 0.266 272 Y C 1.130 176.967 175.900 -0.105 0.000 1.180 272 Y CA -0.441 57.591 58.100 -0.114 0.000 1.244 272 Y CB 1.162 39.546 38.460 -0.127 0.000 1.125 272 Y HN -0.116 nan 8.280 nan 0.000 0.524 273 V N -2.190 117.728 119.914 0.006 0.000 3.102 273 V HA 0.582 4.701 4.120 -0.001 0.000 0.225 273 V C 1.092 177.168 176.094 -0.031 0.000 1.301 273 V CA 0.573 62.870 62.300 -0.005 0.000 1.308 273 V CB 0.406 32.213 31.823 -0.028 0.000 1.129 273 V HN 0.386 nan 8.190 nan 0.000 0.502 274 G N 1.199 109.967 108.800 -0.054 0.000 2.500 274 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.209 274 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.209 274 G C -0.754 174.122 174.900 -0.040 0.000 1.283 274 G CA -0.016 45.053 45.100 -0.050 0.000 0.960 274 G HN 0.483 nan 8.290 nan 0.000 0.528 275 N N 0.730 119.419 118.700 -0.019 0.000 2.514 275 N HA 0.503 5.242 4.740 -0.001 0.000 0.277 275 N C 1.166 176.626 175.510 -0.084 0.000 1.126 275 N CA -0.104 52.943 53.050 -0.006 0.000 0.978 275 N CB 0.624 39.161 38.487 0.082 0.000 1.106 275 N HN 1.124 nan 8.380 nan 0.000 0.461 276 I N 0.815 121.376 120.570 -0.014 0.000 3.833 276 I HA 0.220 4.389 4.170 -0.001 0.000 0.328 276 I C 0.006 176.197 176.117 0.124 0.000 1.554 276 I CA -0.568 60.710 61.300 -0.037 0.000 1.116 276 I CB -0.463 37.543 38.000 0.010 0.000 1.182 276 I HN 0.527 nan 8.210 nan 0.000 0.459 277 Y N 1.556 121.950 120.300 0.157 0.000 2.819 277 Y HA -0.515 4.034 4.550 -0.001 0.000 0.471 277 Y C 2.505 178.462 175.900 0.095 0.000 1.144 277 Y CA 1.849 60.025 58.100 0.127 0.000 2.720 277 Y CB -1.454 37.045 38.460 0.065 0.000 1.169 277 Y HN 0.434 nan 8.280 nan 0.000 0.619 278 T N -1.100 113.615 114.554 0.268 0.000 2.915 278 T HA -0.014 4.335 4.350 -0.001 0.000 0.269 278 T C 1.570 176.399 174.700 0.215 0.000 1.071 278 T CA 1.315 63.508 62.100 0.155 0.000 1.132 278 T CB -0.753 68.174 68.868 0.098 0.000 0.878 278 T HN 0.738 nan 8.240 nan 0.000 0.479 279 G N 0.819 109.745 108.800 0.210 0.000 2.551 279 G HA2 0.017 3.976 3.960 -0.001 0.000 0.216 279 G HA3 0.017 3.976 3.960 -0.001 0.000 0.216 279 G C 1.745 176.739 174.900 0.156 0.000 1.137 279 G CA 0.535 45.758 45.100 0.205 0.000 0.798 279 G HN 0.546 nan 8.290 nan 0.000 0.536 280 S N 0.835 116.635 115.700 0.167 0.000 2.365 280 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 280 S C 2.159 176.765 174.600 0.009 0.000 1.039 280 S CA 1.353 59.611 58.200 0.097 0.000 1.033 280 S CB -0.389 62.901 63.200 0.149 0.000 0.887 280 S HN 0.286 nan 8.310 nan 0.000 0.447 281 L N 0.711 121.925 121.223 -0.014 0.000 2.042 281 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 281 L C 1.967 178.574 176.870 -0.438 0.000 1.076 281 L CA 1.778 56.425 54.840 -0.323 0.000 0.749 281 L CB -0.744 40.911 42.059 -0.673 0.000 0.893 281 L HN 0.314 nan 8.230 nan 0.000 0.432 282 Y N -1.787 118.517 120.300 0.006 0.000 2.395 282 Y HA -0.120 4.430 4.550 -0.001 0.000 0.293 282 Y C 2.187 178.064 175.900 -0.039 0.000 1.123 282 Y CA 0.839 58.935 58.100 -0.007 0.000 1.227 282 Y CB -0.231 38.237 38.460 0.013 0.000 1.012 282 Y HN 0.264 nan 8.280 nan 0.000 0.552 283 L N -0.762 120.460 121.223 -0.001 0.000 2.027 283 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 283 L C 2.501 179.264 176.870 -0.178 0.000 1.074 283 L CA 1.891 56.630 54.840 -0.168 0.000 0.745 283 L CB -1.082 40.812 42.059 -0.275 0.000 0.898 283 L HN 0.108 nan 8.230 nan 0.000 0.433 284 S N -0.977 114.622 115.700 -0.170 0.000 2.400 284 S HA -0.172 4.297 4.470 -0.001 0.000 0.232 284 S C 1.989 176.478 174.600 -0.185 0.000 1.025 284 S CA 1.505 59.584 58.200 -0.202 0.000 0.993 284 S CB -0.537 62.541 63.200 -0.204 0.000 0.808 284 S HN 0.465 nan 8.310 nan 0.000 0.478 285 L N 1.580 122.723 121.223 -0.134 0.000 2.027 285 L HA 0.112 4.451 4.340 -0.001 0.000 0.206 285 L C 1.961 178.812 176.870 -0.030 0.000 1.074 285 L CA 1.682 56.477 54.840 -0.076 0.000 0.745 285 L CB -0.700 41.360 42.059 0.002 0.000 0.898 285 L HN 0.392 nan 8.230 nan 0.000 0.433 286 I N -1.053 119.524 120.570 0.011 0.000 2.163 286 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 286 I C 2.685 178.778 176.117 -0.040 0.000 1.085 286 I CA 1.616 62.965 61.300 0.081 0.000 1.347 286 I CB -0.745 37.356 38.000 0.169 0.000 1.044 286 I HN 0.341 nan 8.210 nan 0.000 0.408 287 S N 0.858 116.397 115.700 -0.268 0.000 2.400 287 S HA -0.196 4.274 4.470 -0.001 0.000 0.232 287 S C 1.979 176.337 174.600 -0.402 0.000 1.025 287 S CA 1.437 59.210 58.200 -0.711 0.000 0.993 287 S CB -0.339 62.454 63.200 -0.678 0.000 0.808 287 S HN 0.347 nan 8.310 nan 0.000 0.478 288 L N 1.233 122.320 121.223 -0.227 0.000 2.056 288 L HA 0.155 4.494 4.340 -0.001 0.000 0.207 288 L C 1.965 178.803 176.870 -0.054 0.000 1.078 288 L CA 1.709 56.465 54.840 -0.141 0.000 0.749 288 L CB -0.513 41.471 42.059 -0.124 0.000 0.901 288 L HN 0.377 nan 8.230 nan 0.000 0.433 289 L N -1.066 120.158 121.223 0.002 0.000 2.240 289 L HA -0.044 4.296 4.340 -0.001 0.000 0.211 289 L C 2.330 179.325 176.870 0.208 0.000 1.106 289 L CA 0.836 55.755 54.840 0.132 0.000 0.793 289 L CB -0.580 41.583 42.059 0.173 0.000 0.927 289 L HN 0.300 nan 8.230 nan 0.000 0.446 290 E N 0.129 120.402 120.200 0.121 0.000 2.086 290 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 290 E C 1.575 178.213 176.600 0.063 0.000 0.975 290 E CA 0.635 57.119 56.400 0.139 0.000 0.813 290 E CB 0.011 29.861 29.700 0.250 0.000 0.768 290 E HN 0.493 nan 8.360 nan 0.000 0.457 291 N N 0.837 119.511 118.700 -0.043 0.000 2.416 291 N HA -0.027 4.712 4.740 -0.001 0.000 0.177 291 N C 0.818 176.326 175.510 -0.004 0.000 1.036 291 N CA 0.333 53.361 53.050 -0.037 0.000 0.901 291 N CB 0.336 38.758 38.487 -0.110 0.000 0.976 291 N HN 0.019 nan 8.380 nan 0.000 0.444 292 R N 0.787 121.293 120.500 0.010 0.000 2.691 292 R HA 0.165 4.504 4.340 -0.001 0.000 0.259 292 R C -0.835 175.513 176.300 0.080 0.000 1.048 292 R CA -0.375 55.744 56.100 0.032 0.000 1.086 292 R CB 0.915 31.226 30.300 0.018 0.000 1.166 292 R HN -0.128 nan 8.270 nan 0.000 0.526 293 D N 2.981 123.430 120.400 0.082 0.000 3.008 293 D HA 0.148 4.788 4.640 -0.001 0.000 0.312 293 D C -0.280 176.104 176.300 0.141 0.000 1.361 293 D CA -0.098 53.968 54.000 0.111 0.000 0.858 293 D CB 0.347 41.187 40.800 0.067 0.000 1.098 293 D HN 0.350 nan 8.370 nan 0.000 0.482 294 L N 1.194 122.513 121.223 0.160 0.000 2.559 294 L HA -0.082 4.257 4.340 -0.001 0.000 0.282 294 L C 1.165 178.162 176.870 0.213 0.000 1.232 294 L CA 0.372 55.292 54.840 0.133 0.000 0.885 294 L CB 0.335 42.424 42.059 0.050 0.000 1.131 294 L HN -0.081 nan 8.230 nan 0.000 0.498 295 Q N 1.859 121.748 119.800 0.148 0.000 2.312 295 Q HA 0.390 4.729 4.340 -0.001 0.000 0.236 295 Q C 0.120 176.231 176.000 0.185 0.000 0.965 295 Q CA -0.337 55.568 55.803 0.171 0.000 0.894 295 Q CB 1.259 30.059 28.738 0.104 0.000 1.225 295 Q HN 0.708 nan 8.270 nan 0.000 0.478 296 A N 0.189 123.143 122.820 0.224 0.000 2.536 296 A HA 0.381 4.701 4.320 -0.001 0.000 0.234 296 A C 1.229 178.868 177.584 0.093 0.000 1.076 296 A CA 0.882 53.026 52.037 0.180 0.000 0.769 296 A CB -0.530 18.578 19.000 0.181 0.000 1.020 296 A HN 1.040 nan 8.150 nan 0.000 0.508 297 G N -0.039 108.799 108.800 0.062 0.000 2.212 297 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.266 297 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.266 297 G C 0.137 175.054 174.900 0.029 0.000 0.978 297 G CA 0.691 45.816 45.100 0.042 0.000 0.632 297 G HN 0.941 nan 8.290 nan 0.000 0.537 298 E N 0.692 120.907 120.200 0.026 0.000 2.373 298 E HA 0.443 4.793 4.350 -0.001 0.000 0.263 298 E C -0.222 176.388 176.600 0.017 0.000 1.073 298 E CA 0.094 56.506 56.400 0.020 0.000 0.894 298 E CB 0.720 30.436 29.700 0.027 0.000 1.008 298 E HN 0.137 nan 8.360 nan 0.000 0.420 299 T N 2.258 116.830 114.554 0.030 0.000 2.799 299 T HA 0.419 4.768 4.350 -0.001 0.000 0.286 299 T C 0.154 174.961 174.700 0.179 0.000 0.973 299 T CA -0.431 61.714 62.100 0.076 0.000 1.035 299 T CB 0.349 69.225 68.868 0.012 0.000 0.932 299 T HN 0.237 nan 8.240 nan 0.000 0.469 300 I N 2.112 122.779 120.570 0.162 0.000 2.412 300 I HA 0.517 4.686 4.170 -0.001 0.000 0.296 300 I C 0.898 177.059 176.117 0.074 0.000 0.987 300 I CA -0.753 60.613 61.300 0.109 0.000 1.180 300 I CB 1.632 39.608 38.000 -0.040 0.000 1.340 300 I HN 0.664 nan 8.210 nan 0.000 0.455 301 G N 6.383 115.080 108.800 -0.172 0.000 2.332 301 G HA2 0.662 4.621 3.960 -0.001 0.000 0.310 301 G HA3 0.662 4.621 3.960 -0.001 0.000 0.310 301 G C -1.008 173.294 174.900 -0.997 0.000 1.123 301 G CA -0.352 44.281 45.100 -0.777 0.000 0.873 301 G HN 0.354 nan 8.290 nan 0.000 0.460 302 L N 1.706 122.073 121.223 -1.427 0.000 2.346 302 L HA 0.557 4.896 4.340 -0.001 0.000 0.276 302 L C -0.845 175.319 176.870 -1.177 0.000 1.006 302 L CA -0.770 53.328 54.840 -1.237 0.000 0.817 302 L CB 2.077 43.309 42.059 -1.378 0.000 1.272 302 L HN 0.499 nan 8.230 nan 0.000 0.421 303 F N 2.611 122.078 119.950 -0.805 0.000 2.493 303 F HA 0.656 5.182 4.527 -0.001 0.000 0.329 303 F C -0.222 175.506 175.800 -0.120 0.000 1.126 303 F CA -0.473 57.333 58.000 -0.324 0.000 0.937 303 F CB 1.833 40.778 39.000 -0.092 0.000 1.146 303 F HN 0.345 nan 8.300 nan 0.000 0.442 304 S N 6.344 121.584 115.700 -0.766 0.000 2.502 304 S HA 0.590 5.059 4.470 -0.001 0.000 0.304 304 S C -1.913 172.272 174.600 -0.692 0.000 1.097 304 S CA -0.320 57.575 58.200 -0.509 0.000 1.045 304 S CB 0.624 63.783 63.200 -0.067 0.000 1.019 304 S HN 0.640 nan 8.310 nan 0.000 0.481 305 Y N 2.637 122.553 120.300 -0.640 0.000 2.477 305 Y HA 0.683 5.232 4.550 -0.001 0.000 0.347 305 Y C -0.146 175.560 175.900 -0.323 0.000 0.981 305 Y CA -0.446 57.351 58.100 -0.504 0.000 1.033 305 Y CB 1.945 40.130 38.460 -0.458 0.000 1.245 305 Y HN 0.813 nan 8.280 nan 0.000 0.455 306 G N 2.846 111.086 108.800 -0.934 0.000 2.687 306 G HA2 0.423 4.382 3.960 -0.001 0.000 0.301 306 G HA3 0.423 4.382 3.960 -0.001 0.000 0.301 306 G C -1.167 173.069 174.900 -1.106 0.000 1.416 306 G CA -0.824 43.796 45.100 -0.799 0.000 1.005 306 G HN 0.693 nan 8.290 nan 0.000 0.509 307 S N -0.343 114.934 115.700 -0.705 0.000 2.631 307 S HA 0.317 4.787 4.470 -0.001 0.000 0.311 307 S C 1.611 176.101 174.600 -0.184 0.000 1.254 307 S CA 1.932 59.992 58.200 -0.233 0.000 1.039 307 S CB 0.501 63.644 63.200 -0.095 0.000 0.753 307 S HN 2.142 nan 8.310 nan 0.000 0.494 308 G N 1.501 110.254 108.800 -0.077 0.000 2.316 308 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.203 308 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.203 308 G C -0.066 174.687 174.900 -0.244 0.000 0.999 308 G CA 0.120 45.121 45.100 -0.165 0.000 0.649 308 G HN 1.485 nan 8.290 nan 0.000 0.489 309 S N -0.890 114.693 115.700 -0.195 0.000 2.569 309 S HA 0.867 5.336 4.470 -0.001 0.000 0.280 309 S C -0.899 173.519 174.600 -0.303 0.000 1.111 309 S CA -0.369 57.687 58.200 -0.241 0.000 0.887 309 S CB 3.192 66.383 63.200 -0.016 0.000 1.095 309 S HN 1.168 nan 8.310 nan 0.000 0.476 310 V N 0.770 120.388 119.914 -0.494 0.000 2.789 310 V HA 0.975 5.094 4.120 -0.001 0.000 0.311 310 V C 0.037 175.817 176.094 -0.524 0.000 1.073 310 V CA -0.373 61.591 62.300 -0.561 0.000 0.921 310 V CB 1.101 32.349 31.823 -0.957 0.000 1.009 310 V HN 1.287 nan 8.190 nan 0.000 0.426 311 V N 2.223 122.037 119.914 -0.167 0.000 3.130 311 V HA 1.026 5.145 4.120 -0.001 0.000 0.310 311 V C -0.769 175.472 176.094 0.244 0.000 1.158 311 V CA -0.908 61.480 62.300 0.147 0.000 1.029 311 V CB 2.223 nan 31.823 nan 0.000 1.057 311 V HN 0.916 nan 8.190 nan 0.000 0.436 312 E N 1.726 122.129 120.200 0.338 0.000 2.388 312 E HA 0.600 4.949 4.350 -0.001 0.000 0.289 312 E C -2.522 174.414 176.600 0.561 0.000 0.944 312 E CA -0.389 56.290 56.400 0.466 0.000 0.792 312 E CB 2.291 32.289 29.700 0.496 0.000 1.239 312 E HN 0.682 nan 8.360 nan 0.000 0.412 313 F N 5.195 125.386 119.950 0.401 0.000 2.507 313 F HA 0.586 5.112 4.527 -0.001 0.000 0.325 313 F C -1.342 174.574 175.800 0.193 0.000 1.116 313 F CA -0.272 57.849 58.000 0.201 0.000 0.930 313 F CB 0.985 40.051 39.000 0.110 0.000 1.146 313 F HN 0.470 nan 8.300 nan 0.000 0.447 314 Y N 1.851 121.982 120.300 -0.281 0.000 2.625 314 Y HA 0.755 5.305 4.550 -0.001 0.000 0.338 314 Y C -1.098 174.649 175.900 -0.255 0.000 1.123 314 Y CA -1.232 56.831 58.100 -0.063 0.000 1.046 314 Y CB 0.933 39.413 38.460 0.033 0.000 1.299 314 Y HN 0.504 nan 8.280 nan 0.000 0.464 315 S N 1.251 117.101 115.700 0.249 0.000 2.726 315 S HA 1.004 5.473 4.470 -0.001 0.000 0.308 315 S C -0.861 173.898 174.600 0.265 0.000 1.115 315 S CA -0.311 58.008 58.200 0.198 0.000 0.965 315 S CB 1.748 65.268 63.200 0.534 0.000 1.145 315 S HN 1.740 nan 8.310 nan 0.000 0.532 316 A N 0.550 123.478 122.820 0.179 0.000 2.547 316 A HA 0.715 5.035 4.320 -0.001 0.000 0.297 316 A C -0.646 176.991 177.584 0.089 0.000 1.056 316 A CA -0.734 51.389 52.037 0.145 0.000 0.688 316 A CB 1.390 20.475 19.000 0.141 0.000 1.282 316 A HN 0.777 nan 8.150 nan 0.000 0.400 317 T N 2.405 116.996 114.554 0.062 0.000 2.797 317 T HA 0.536 4.885 4.350 -0.001 0.000 0.279 317 T C -0.010 174.683 174.700 -0.012 0.000 0.991 317 T CA -0.220 61.896 62.100 0.028 0.000 0.979 317 T CB 0.623 69.514 68.868 0.038 0.000 0.943 317 T HN 0.480 nan 8.240 nan 0.000 0.444 318 L N 3.019 124.206 121.223 -0.060 0.000 2.426 318 L HA 0.370 4.710 4.340 -0.001 0.000 0.271 318 L C 0.059 176.934 176.870 0.010 0.000 1.169 318 L CA -0.464 54.299 54.840 -0.128 0.000 0.836 318 L CB 0.522 42.400 42.059 -0.301 0.000 1.112 318 L HN 0.311 nan 8.230 nan 0.000 0.465 319 V N 2.511 122.471 119.914 0.076 0.000 2.532 319 V HA 0.197 4.316 4.120 -0.001 0.000 0.295 319 V C 0.140 176.364 176.094 0.217 0.000 1.041 319 V CA -0.998 61.376 62.300 0.124 0.000 0.926 319 V CB 1.738 33.615 31.823 0.091 0.000 0.992 319 V HN 0.634 nan 8.190 nan 0.000 0.457 320 E N 2.620 122.913 120.200 0.155 0.000 2.465 320 E HA 0.167 4.517 4.350 -0.001 0.000 0.260 320 E C 1.205 177.896 176.600 0.152 0.000 0.980 320 E CA 1.013 57.502 56.400 0.149 0.000 0.927 320 E CB 0.406 30.163 29.700 0.095 0.000 0.934 320 E HN 1.116 nan 8.360 nan 0.000 0.459 321 G N 3.112 111.981 108.800 0.114 0.000 2.148 321 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.254 321 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.254 321 G C 0.638 175.606 174.900 0.114 0.000 0.981 321 G CA 0.833 45.973 45.100 0.067 0.000 0.670 321 G HN 0.717 nan 8.290 nan 0.000 0.528 322 Y N 0.129 120.520 120.300 0.152 0.000 2.241 322 Y HA -0.024 4.525 4.550 -0.001 0.000 0.286 322 Y C 2.296 178.298 175.900 0.171 0.000 1.166 322 Y CA 1.689 59.894 58.100 0.176 0.000 1.203 322 Y CB -0.282 38.242 38.460 0.107 0.000 0.977 322 Y HN 0.193 nan 8.280 nan 0.000 0.529 323 K N 0.745 120.755 120.400 -0.649 0.000 2.209 323 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 323 K C 1.111 177.600 176.600 -0.185 0.000 1.048 323 K CA 1.320 57.334 56.287 -0.455 0.000 0.940 323 K CB -0.431 31.787 32.500 -0.469 0.000 0.729 323 K HN 0.576 nan 8.250 nan 0.000 0.451 324 D N -0.242 120.051 120.400 -0.178 0.000 2.371 324 D HA -0.088 4.551 4.640 -0.001 0.000 0.221 324 D C 1.012 177.057 176.300 -0.426 0.000 0.986 324 D CA 0.725 54.552 54.000 -0.289 0.000 0.899 324 D CB 0.018 40.598 40.800 -0.367 0.000 0.902 324 D HN 0.365 nan 8.370 nan 0.000 0.530 325 H N -0.435 118.646 119.070 0.020 0.000 2.592 325 H HA 0.287 4.843 4.556 -0.001 0.000 0.279 325 H C 0.462 175.851 175.328 0.100 0.000 1.089 325 H CA -0.030 56.057 56.048 0.064 0.000 1.150 325 H CB 1.245 31.060 29.762 0.087 0.000 1.575 325 H HN 0.052 nan 8.280 nan 0.000 0.547 326 L N 0.584 121.896 121.223 0.148 0.000 2.322 326 L HA 0.349 4.688 4.340 -0.001 0.000 0.269 326 L C -0.411 176.501 176.870 0.070 0.000 1.012 326 L CA -0.904 54.043 54.840 0.179 0.000 0.815 326 L CB 1.736 43.935 42.059 0.234 0.000 1.295 326 L HN -0.116 nan 8.230 nan 0.000 0.438 327 D N 0.236 120.651 120.400 0.024 0.000 2.517 327 D HA 0.130 4.769 4.640 -0.001 0.000 0.301 327 D C 0.528 176.642 176.300 -0.310 0.000 1.202 327 D CA -0.225 53.642 54.000 -0.223 0.000 0.910 327 D CB 1.326 41.885 40.800 -0.400 0.000 1.021 327 D HN 0.427 nan 8.370 nan 0.000 0.499 328 Q N 1.002 120.778 119.800 -0.040 0.000 2.046 328 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 328 Q C 1.843 177.844 176.000 0.002 0.000 0.975 328 Q CA 1.254 57.110 55.803 0.089 0.000 0.836 328 Q CB 0.181 28.994 28.738 0.125 0.000 0.896 328 Q HN 0.451 nan 8.270 nan 0.000 0.428 329 A N 0.557 123.346 122.820 -0.051 0.000 1.972 329 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 329 A C 2.180 179.697 177.584 -0.110 0.000 1.169 329 A CA 1.583 53.584 52.037 -0.060 0.000 0.635 329 A CB -0.639 18.328 19.000 -0.056 0.000 0.810 329 A HN 0.493 nan 8.150 nan 0.000 0.446 330 A N -0.634 122.068 122.820 -0.197 0.000 1.930 330 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 330 A C 1.864 179.290 177.584 -0.263 0.000 1.175 330 A CA 1.601 53.489 52.037 -0.249 0.000 0.627 330 A CB -0.841 17.968 19.000 -0.317 0.000 0.815 330 A HN 0.752 nan 8.150 nan 0.000 0.443 331 H N -0.494 118.492 119.070 -0.141 0.000 2.436 331 H HA 0.045 4.600 4.556 -0.001 0.000 0.294 331 H C 2.027 177.198 175.328 -0.261 0.000 1.048 331 H CA 1.095 56.983 56.048 -0.267 0.000 1.353 331 H CB 0.094 29.753 29.762 -0.172 0.000 1.414 331 H HN 0.384 nan 8.280 nan 0.000 0.536 332 K N 0.875 121.241 120.400 -0.057 0.000 2.032 332 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 332 K C 2.535 179.075 176.600 -0.100 0.000 1.048 332 K CA 1.031 57.268 56.287 -0.082 0.000 0.927 332 K CB -0.181 32.304 32.500 -0.025 0.000 0.712 332 K HN 0.237 nan 8.250 nan 0.000 0.441 333 A N 1.620 124.387 122.820 -0.090 0.000 1.908 333 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 333 A C 2.134 179.667 177.584 -0.087 0.000 1.181 333 A CA 1.332 53.320 52.037 -0.081 0.000 0.627 333 A CB -0.565 18.388 19.000 -0.079 0.000 0.818 333 A HN 0.267 nan 8.150 nan 0.000 0.445 334 L N -0.409 120.747 121.223 -0.111 0.000 2.046 334 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 334 L C 2.233 179.036 176.870 -0.112 0.000 1.077 334 L CA 1.669 56.435 54.840 -0.122 0.000 0.747 334 L CB -0.402 41.544 42.059 -0.189 0.000 0.896 334 L HN 0.402 nan 8.230 nan 0.000 0.432 335 L N -0.643 120.507 121.223 -0.121 0.000 2.044 335 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 335 L C 2.202 179.009 176.870 -0.105 0.000 1.075 335 L CA 0.993 55.763 54.840 -0.117 0.000 0.747 335 L CB -0.761 41.189 42.059 -0.182 0.000 0.903 335 L HN 0.290 nan 8.230 nan 0.000 0.435 336 N N 0.345 118.978 118.700 -0.111 0.000 2.381 336 N HA -0.144 4.596 4.740 -0.001 0.000 0.182 336 N C 1.340 176.842 175.510 -0.012 0.000 1.025 336 N CA 0.977 53.981 53.050 -0.076 0.000 0.888 336 N CB -0.401 38.038 38.487 -0.079 0.000 0.965 336 N HN 0.301 nan 8.380 nan 0.000 0.438 337 N N 0.115 118.804 118.700 -0.018 0.000 2.461 337 N HA 0.059 4.799 4.740 -0.001 0.000 0.188 337 N C -0.057 175.467 175.510 0.024 0.000 1.134 337 N CA 0.069 53.118 53.050 -0.001 0.000 0.878 337 N CB 0.352 38.825 38.487 -0.022 0.000 0.972 337 N HN 0.194 nan 8.380 nan 0.000 0.456 338 R N -0.189 120.351 120.500 0.067 0.000 2.774 338 R HA 0.176 4.516 4.340 -0.001 0.000 0.269 338 R C -0.183 176.211 176.300 0.158 0.000 1.068 338 R CA 0.433 56.601 56.100 0.112 0.000 1.180 338 R CB 0.298 30.754 30.300 0.259 0.000 1.077 338 R HN -0.030 nan 8.270 nan 0.000 0.513 339 T N 1.358 115.959 114.554 0.078 0.000 2.771 339 T HA 0.093 4.443 4.350 -0.001 0.000 0.281 339 T C -0.251 174.354 174.700 -0.158 0.000 0.982 339 T CA -0.640 61.498 62.100 0.064 0.000 0.978 339 T CB 1.278 70.251 68.868 0.175 0.000 0.930 339 T HN 0.434 nan 8.240 nan 0.000 0.447 340 E N 2.726 122.688 120.200 -0.397 0.000 2.344 340 E HA 0.318 4.668 4.350 -0.001 0.000 0.270 340 E C -0.199 176.250 176.600 -0.252 0.000 1.021 340 E CA -0.545 55.440 56.400 -0.693 0.000 0.887 340 E CB 0.583 30.045 29.700 -0.395 0.000 0.997 340 E HN 0.494 nan 8.360 nan 0.000 0.429 341 V N 1.582 121.369 119.914 -0.211 0.000 2.769 341 V HA 0.516 4.635 4.120 -0.001 0.000 0.312 341 V C 0.343 176.434 176.094 -0.005 0.000 1.058 341 V CA -0.691 61.577 62.300 -0.054 0.000 0.952 341 V CB 1.359 33.198 31.823 0.028 0.000 1.019 341 V HN 0.779 nan 8.190 nan 0.000 0.445 342 S N 2.323 118.037 115.700 0.023 0.000 2.634 342 S HA 0.243 4.712 4.470 -0.001 0.000 0.254 342 S C 1.099 175.761 174.600 0.103 0.000 1.299 342 S CA 0.221 58.447 58.200 0.043 0.000 0.974 342 S CB 0.943 64.159 63.200 0.027 0.000 1.001 342 S HN 0.874 nan 8.310 nan 0.000 0.584 343 V N 1.175 121.157 119.914 0.113 0.000 2.307 343 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 343 V C 2.374 178.579 176.094 0.185 0.000 1.045 343 V CA 2.081 64.503 62.300 0.203 0.000 1.024 343 V CB -1.092 30.820 31.823 0.148 0.000 0.651 343 V HN 0.799 nan 8.190 nan 0.000 0.449 344 D N 0.662 121.107 120.400 0.076 0.000 2.104 344 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 344 D C 2.263 178.555 176.300 -0.014 0.000 0.994 344 D CA 1.841 55.849 54.000 0.013 0.000 0.830 344 D CB -0.366 40.427 40.800 -0.011 0.000 0.959 344 D HN 0.424 nan 8.370 nan 0.000 0.452 345 A N 0.596 123.413 122.820 -0.004 0.000 1.883 345 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 345 A C 2.233 179.864 177.584 0.079 0.000 1.186 345 A CA 1.847 53.848 52.037 -0.060 0.000 0.624 345 A CB -1.255 17.717 19.000 -0.046 0.000 0.822 345 A HN 0.428 nan 8.150 nan 0.000 0.444 346 Y N 0.961 121.332 120.300 0.119 0.000 2.128 346 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 346 Y C 2.056 178.089 175.900 0.221 0.000 1.154 346 Y CA 2.225 60.461 58.100 0.227 0.000 1.149 346 Y CB -0.665 37.881 38.460 0.144 0.000 0.976 346 Y HN 0.480 nan 8.280 nan 0.000 0.505 347 E N -0.334 119.612 120.200 -0.423 0.000 2.118 347 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 347 E C 2.097 178.622 176.600 -0.125 0.000 0.992 347 E CA 1.892 58.041 56.400 -0.418 0.000 0.804 347 E CB -0.264 29.283 29.700 -0.255 0.000 0.741 347 E HN 0.528 nan 8.360 nan 0.000 0.458 348 T N 0.529 115.018 114.554 -0.109 0.000 2.746 348 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 348 T C 1.495 176.153 174.700 -0.071 0.000 1.039 348 T CA 1.051 63.075 62.100 -0.127 0.000 1.142 348 T CB -0.338 68.385 68.868 -0.242 0.000 0.866 348 T HN 0.153 nan 8.240 nan 0.000 0.444 349 F N -0.092 119.862 119.950 0.008 0.000 2.186 349 F HA 0.047 4.573 4.527 -0.001 0.000 0.299 349 F C 1.966 177.831 175.800 0.108 0.000 1.090 349 F CA 0.627 58.663 58.000 0.061 0.000 1.307 349 F CB -0.284 38.771 39.000 0.092 0.000 1.019 349 F HN 0.099 nan 8.300 nan 0.000 0.489 350 F N 1.245 121.256 119.950 0.103 0.000 2.113 350 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 350 F C 2.208 178.076 175.800 0.114 0.000 1.103 350 F CA 1.712 59.743 58.000 0.052 0.000 1.248 350 F CB -0.322 38.568 39.000 -0.183 0.000 0.999 350 F HN -0.259 nan 8.300 nan 0.000 0.475 351 K N -0.202 120.331 120.400 0.222 0.000 2.097 351 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 351 K C 2.176 178.820 176.600 0.072 0.000 1.049 351 K CA 1.405 57.777 56.287 0.140 0.000 0.933 351 K CB -0.167 32.392 32.500 0.098 0.000 0.717 351 K HN 0.226 nan 8.250 nan 0.000 0.442 352 R N -0.120 120.424 120.500 0.073 0.000 2.073 352 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 352 R C 2.206 178.513 176.300 0.012 0.000 1.134 352 R CA 1.585 57.704 56.100 0.033 0.000 0.952 352 R CB -0.490 29.838 30.300 0.048 0.000 0.850 352 R HN 0.158 nan 8.270 nan 0.000 0.433 353 F N 2.343 122.254 119.950 -0.065 0.000 2.120 353 F HA -0.305 4.221 4.527 -0.001 0.000 0.300 353 F C 1.923 177.631 175.800 -0.153 0.000 1.095 353 F CA 1.728 59.655 58.000 -0.121 0.000 1.249 353 F CB -0.124 38.784 39.000 -0.153 0.000 0.995 353 F HN 0.007 nan 8.300 nan 0.000 0.480 354 D N 0.174 120.608 120.400 0.057 0.000 2.133 354 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 354 D C 1.429 177.693 176.300 -0.060 0.000 0.997 354 D CA 1.746 55.749 54.000 0.006 0.000 0.840 354 D CB -0.296 40.519 40.800 0.025 0.000 0.947 354 D HN 0.437 nan 8.370 nan 0.000 0.452 355 D N -0.819 119.532 120.400 -0.082 0.000 2.398 355 D HA 0.045 4.684 4.640 -0.001 0.000 0.210 355 D C 0.504 176.713 176.300 -0.152 0.000 1.094 355 D CA -0.034 53.913 54.000 -0.088 0.000 0.839 355 D CB 1.418 42.192 40.800 -0.045 0.000 0.963 355 D HN -0.131 nan 8.370 nan 0.000 0.506 356 V N 1.446 121.195 119.914 -0.275 0.000 5.767 356 V HA -0.279 3.840 4.120 -0.001 0.000 0.311 356 V C 0.017 175.857 176.094 -0.424 0.000 0.532 356 V CA 0.716 62.745 62.300 -0.451 0.000 0.659 356 V CB -2.212 29.393 31.823 -0.364 0.000 0.353 356 V HN 0.277 nan 8.190 nan 0.000 1.082 357 E N 0.512 120.544 120.200 -0.279 0.000 2.070 357 E HA 0.448 4.798 4.350 -0.001 0.000 0.282 357 E C 0.115 176.594 176.600 -0.201 0.000 1.104 357 E CA -0.370 55.945 56.400 -0.141 0.000 0.876 357 E CB 0.407 30.074 29.700 -0.055 0.000 1.055 357 E HN 0.510 nan 8.360 nan 0.000 0.401 358 F N 2.170 122.118 119.950 -0.002 0.000 2.450 358 F HA 0.162 4.689 4.527 -0.001 0.000 0.339 358 F C 0.889 176.703 175.800 0.023 0.000 1.146 358 F CA 0.327 58.337 58.000 0.018 0.000 1.267 358 F CB 0.658 39.666 39.000 0.013 0.000 1.178 358 F HN 0.302 nan 8.300 nan 0.000 0.585 359 D N 1.441 121.973 120.400 0.221 0.000 2.369 359 D HA 0.059 4.698 4.640 -0.001 0.000 0.212 359 D C -0.022 176.362 176.300 0.140 0.000 1.326 359 D CA -0.213 53.868 54.000 0.135 0.000 0.933 359 D CB 0.773 41.616 40.800 0.071 0.000 1.516 359 D HN 0.666 nan 8.370 nan 0.000 0.557 360 E N 1.178 121.450 120.200 0.120 0.000 2.347 360 E HA -0.105 4.245 4.350 -0.001 0.000 0.196 360 E C 1.053 177.701 176.600 0.080 0.000 1.008 360 E CA 0.640 57.099 56.400 0.098 0.000 0.852 360 E CB 0.668 30.414 29.700 0.076 0.000 0.783 360 E HN 0.420 nan 8.360 nan 0.000 0.505 361 E N 0.609 120.853 120.200 0.073 0.000 2.042 361 E HA -0.123 4.226 4.350 -0.001 0.000 0.189 361 E C 1.967 178.617 176.600 0.083 0.000 0.974 361 E CA 0.590 57.029 56.400 0.065 0.000 0.806 361 E CB -0.180 29.544 29.700 0.041 0.000 0.769 361 E HN 0.265 nan 8.360 nan 0.000 0.451 362 Q N 0.663 120.506 119.800 0.072 0.000 2.050 362 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 362 Q C 1.101 177.260 176.000 0.265 0.000 0.980 362 Q CA 1.418 57.265 55.803 0.073 0.000 0.840 362 Q CB 0.104 28.804 28.738 -0.063 0.000 0.898 362 Q HN 0.147 nan 8.270 nan 0.000 0.424 363 D N -0.350 120.225 120.400 0.292 0.000 2.371 363 D HA 0.032 4.672 4.640 -0.001 0.000 0.221 363 D C 0.245 176.678 176.300 0.222 0.000 0.986 363 D CA 0.868 55.077 54.000 0.348 0.000 0.899 363 D CB -0.010 40.930 40.800 0.233 0.000 0.902 363 D HN 0.336 nan 8.370 nan 0.000 0.530 364 A N 0.362 123.281 122.820 0.164 0.000 2.519 364 A HA -0.202 4.118 4.320 -0.001 0.000 0.297 364 A C 1.672 179.248 177.584 -0.013 0.000 1.472 364 A CA 0.753 52.853 52.037 0.105 0.000 0.739 364 A CB -2.123 16.978 19.000 0.169 0.000 1.096 364 A HN 0.393 nan 8.150 nan 0.000 0.414 365 V N -2.155 117.711 119.914 -0.080 0.000 2.809 365 V HA -0.160 3.960 4.120 -0.001 0.000 0.256 365 V C 1.968 177.961 176.094 -0.168 0.000 1.080 365 V CA 2.577 64.687 62.300 -0.317 0.000 1.102 365 V CB -0.701 30.864 31.823 -0.430 0.000 0.705 365 V HN 0.985 nan 8.190 nan 0.000 0.475 366 H N 1.461 120.462 119.070 -0.115 0.000 2.456 366 H HA -0.071 4.484 4.556 -0.001 0.000 0.296 366 H C 2.065 177.351 175.328 -0.071 0.000 1.079 366 H CA 2.210 58.217 56.048 -0.068 0.000 1.322 366 H CB -0.261 29.486 29.762 -0.025 0.000 1.388 366 H HN 0.643 nan 8.280 nan 0.000 0.538 367 E N -0.419 119.709 120.200 -0.120 0.000 2.204 367 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 367 E C 0.573 177.114 176.600 -0.097 0.000 0.989 367 E CA 0.946 57.262 56.400 -0.139 0.000 0.824 367 E CB 0.168 29.811 29.700 -0.096 0.000 0.756 367 E HN 0.532 nan 8.360 nan 0.000 0.477 368 D N 0.163 120.489 120.400 -0.124 0.000 2.370 368 D HA 0.028 4.667 4.640 -0.001 0.000 0.230 368 D C 1.178 177.465 176.300 -0.021 0.000 1.143 368 D CA 0.052 54.005 54.000 -0.079 0.000 0.834 368 D CB 0.209 40.870 40.800 -0.230 0.000 0.944 368 D HN -0.073 nan 8.370 nan 0.000 0.504 369 R N 0.148 120.616 120.500 -0.054 0.000 2.119 369 R HA -0.137 4.202 4.340 -0.001 0.000 0.246 369 R C 1.449 177.763 176.300 0.022 0.000 1.146 369 R CA 1.329 57.400 56.100 -0.047 0.000 0.962 369 R CB -0.311 29.873 30.300 -0.193 0.000 0.863 369 R HN 0.343 nan 8.270 nan 0.000 0.442 370 H N -0.996 118.149 119.070 0.124 0.000 2.539 370 H HA 0.219 4.774 4.556 -0.001 0.000 0.269 370 H C 0.494 175.848 175.328 0.042 0.000 0.980 370 H CA 0.522 56.611 56.048 0.068 0.000 1.152 370 H CB -0.057 29.724 29.762 0.031 0.000 1.407 370 H HN 0.264 nan 8.280 nan 0.000 0.564 371 I N -3.835 116.843 120.570 0.180 0.000 3.206 371 I HA 0.394 4.563 4.170 -0.001 0.000 0.313 371 I C -0.740 175.461 176.117 0.139 0.000 1.103 371 I CA -1.258 60.116 61.300 0.123 0.000 0.985 371 I CB 1.729 39.803 38.000 0.125 0.000 1.240 371 I HN -0.365 nan 8.210 nan 0.000 0.464 372 F N 2.435 122.452 119.950 0.111 0.000 2.429 372 F HA 0.482 5.008 4.527 -0.001 0.000 0.348 372 F C -0.146 175.822 175.800 0.280 0.000 1.109 372 F CA 0.383 58.464 58.000 0.135 0.000 1.232 372 F CB 0.895 39.892 39.000 -0.005 0.000 1.157 372 F HN 0.510 nan 8.300 nan 0.000 0.564 373 Y N 1.351 121.908 120.300 0.427 0.000 2.638 373 Y HA 0.619 5.168 4.550 -0.001 0.000 0.335 373 Y C -1.898 174.244 175.900 0.403 0.000 1.155 373 Y CA -2.149 56.164 58.100 0.356 0.000 1.046 373 Y CB 0.641 39.221 38.460 0.200 0.000 1.303 373 Y HN 0.466 nan 8.280 nan 0.000 0.460 374 L N 2.832 124.359 121.223 0.507 0.000 2.313 374 L HA 0.469 4.808 4.340 -0.001 0.000 0.282 374 L C 0.599 177.654 176.870 0.308 0.000 1.092 374 L CA 0.817 55.730 54.840 0.122 0.000 0.831 374 L CB 1.093 43.229 42.059 0.130 0.000 1.159 374 L HN 0.892 nan 8.230 nan 0.000 0.442 375 S N 2.582 118.283 115.700 0.002 0.000 2.497 375 S HA 0.342 4.811 4.470 -0.001 0.000 0.218 375 S C 0.510 174.922 174.600 -0.313 0.000 1.023 375 S CA -0.200 58.021 58.200 0.035 0.000 0.913 375 S CB -0.141 63.005 63.200 -0.091 0.000 0.800 375 S HN 0.697 nan 8.310 nan 0.000 0.505 376 N N -0.483 117.951 118.700 -0.443 0.000 3.265 376 N HA 0.400 5.139 4.740 -0.001 0.000 0.235 376 N C -2.375 172.920 175.510 -0.359 0.000 1.343 376 N CA -0.505 52.090 53.050 -0.758 0.000 0.904 376 N CB 0.982 39.188 38.487 -0.469 0.000 1.492 376 N HN 0.167 nan 8.380 nan 0.000 0.504 377 I N 1.148 121.564 120.570 -0.256 0.000 2.406 377 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 377 I C -0.461 175.611 176.117 -0.075 0.000 0.999 377 I CA -0.510 60.758 61.300 -0.054 0.000 1.124 377 I CB 1.845 39.905 38.000 0.099 0.000 1.289 377 I HN 0.406 nan 8.210 nan 0.000 0.441 378 E N 5.503 125.667 120.200 -0.060 0.000 2.274 378 E HA 0.317 4.667 4.350 -0.001 0.000 0.269 378 E C -0.946 175.639 176.600 -0.024 0.000 0.891 378 E CA -0.618 55.753 56.400 -0.047 0.000 0.784 378 E CB 1.290 30.951 29.700 -0.065 0.000 1.225 378 E HN 0.669 nan 8.360 nan 0.000 0.412 379 N N 4.007 122.698 118.700 -0.014 0.000 2.727 379 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 379 N C -0.870 174.640 175.510 0.001 0.000 1.040 379 N CA 0.681 53.728 53.050 -0.006 0.000 0.712 379 N CB -0.945 37.537 38.487 -0.007 0.000 0.912 379 N HN 0.699 nan 8.380 nan 0.000 0.545 380 N N -2.898 115.805 118.700 0.004 0.000 2.710 380 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 380 N C -0.988 174.531 175.510 0.015 0.000 1.059 380 N CA 1.220 54.277 53.050 0.012 0.000 0.720 380 N CB -0.889 37.606 38.487 0.014 0.000 0.983 380 N HN 0.268 nan 8.380 nan 0.000 0.544 381 V N 0.793 120.711 119.914 0.007 0.000 2.487 381 V HA 0.277 4.396 4.120 -0.001 0.000 0.298 381 V C 0.790 176.880 176.094 -0.007 0.000 1.028 381 V CA -0.783 61.525 62.300 0.014 0.000 0.860 381 V CB 2.193 34.024 31.823 0.013 0.000 0.991 381 V HN 0.091 nan 8.190 nan 0.000 0.427 382 R N 3.104 123.611 120.500 0.011 0.000 2.491 382 R HA 0.382 4.721 4.340 -0.001 0.000 0.283 382 R C -0.306 175.885 176.300 -0.181 0.000 1.072 382 R CA -0.076 55.970 56.100 -0.090 0.000 1.048 382 R CB 0.923 31.216 30.300 -0.011 0.000 0.983 382 R HN 0.693 nan 8.270 nan 0.000 0.450 383 E N 1.883 121.862 120.200 -0.368 0.000 2.227 383 E HA 0.309 4.658 4.350 -0.001 0.000 0.268 383 E C -1.342 174.925 176.600 -0.554 0.000 0.907 383 E CA -0.690 55.536 56.400 -0.291 0.000 0.786 383 E CB 1.666 31.262 29.700 -0.173 0.000 1.191 383 E HN 0.366 nan 8.360 nan 0.000 0.411 384 Y N -0.080 120.214 120.300 -0.009 0.000 2.425 384 Y HA 0.205 4.755 4.550 -0.001 0.000 0.344 384 Y C -0.215 175.611 175.900 -0.124 0.000 0.969 384 Y CA -1.054 57.033 58.100 -0.022 0.000 1.052 384 Y CB 1.285 39.800 38.460 0.092 0.000 1.215 384 Y HN 0.593 nan 8.280 nan 0.000 0.451 385 H N 4.021 122.884 119.070 -0.345 0.000 2.899 385 H HA 0.289 4.844 4.556 -0.001 0.000 0.303 385 H C -0.252 174.896 175.328 -0.300 0.000 1.042 385 H CA -0.542 55.233 56.048 -0.455 0.000 1.479 385 H CB 0.559 29.673 29.762 -1.080 0.000 1.493 385 H HN 0.547 nan 8.280 nan 0.000 0.534 386 R N 4.954 125.057 120.500 -0.662 0.000 2.560 386 R HA 0.235 4.575 4.340 -0.001 0.000 0.270 386 R C -2.575 173.130 176.300 -0.992 0.000 1.074 386 R CA -2.077 53.525 56.100 -0.829 0.000 1.140 386 R CB -0.247 29.755 30.300 -0.496 0.000 1.073 386 R HN 0.589 nan 8.270 nan 0.000 0.527 387 P HA -0.069 nan 4.420 nan 0.000 0.264 387 P C 0.108 177.225 177.300 -0.305 0.000 1.193 387 P CA 0.331 63.190 63.100 -0.403 0.000 0.763 387 P CB 0.437 31.955 31.700 -0.304 0.000 0.810 388 E N 0.000 120.096 120.200 -0.174 0.000 2.725 388 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 388 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 388 E CB 0.000 29.629 29.700 -0.118 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440