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 1xpl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPELE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 I N 0.527 121.086 120.570 -0.019 0.000 2.619 3 I HA 0.758 4.928 4.170 0.000 0.000 0.292 3 I C 0.558 176.644 176.117 -0.051 0.000 1.100 3 I CA -0.045 61.195 61.300 -0.099 0.000 1.043 3 I CB 2.530 40.409 38.000 -0.202 0.000 1.239 3 I HN 1.346 nan 8.210 nan 0.000 0.420 4 G N 5.030 113.799 108.800 -0.051 0.000 2.364 4 G HA2 0.367 4.327 3.960 0.000 0.000 0.286 4 G HA3 0.367 4.327 3.960 0.000 0.000 0.286 4 G C -1.377 173.516 174.900 -0.013 0.000 1.241 4 G CA -0.840 44.250 45.100 -0.017 0.000 0.887 4 G HN 0.407 nan 8.290 nan 0.000 0.484 5 I N 1.475 122.052 120.570 0.013 0.000 2.436 5 I HA 0.177 4.347 4.170 0.000 0.000 0.289 5 I C 0.778 176.907 176.117 0.020 0.000 1.083 5 I CA 0.134 61.446 61.300 0.020 0.000 1.372 5 I CB 1.412 39.443 38.000 0.053 0.000 1.408 5 I HN 0.634 nan 8.210 nan 0.000 0.516 6 D N 5.544 125.950 120.400 0.009 0.000 2.324 6 D HA 0.092 4.733 4.640 0.000 0.000 0.212 6 D C 0.062 176.374 176.300 0.020 0.000 0.984 6 D CA 1.127 55.123 54.000 -0.007 0.000 0.885 6 D CB 0.565 41.359 40.800 -0.010 0.000 0.996 6 D HN 0.408 nan 8.370 nan 0.000 0.505 7 K N -0.166 120.263 120.400 0.047 0.000 2.527 7 K HA 0.535 4.855 4.320 0.000 0.000 0.260 7 K C -1.457 175.202 176.600 0.098 0.000 0.937 7 K CA -0.781 55.556 56.287 0.084 0.000 0.826 7 K CB 3.059 35.602 32.500 0.071 0.000 1.359 7 K HN -0.043 nan 8.250 nan 0.000 0.434 8 I N 1.468 122.126 120.570 0.147 0.000 2.722 8 I HA 0.417 4.587 4.170 0.000 0.000 0.292 8 I C -2.073 174.196 176.117 0.253 0.000 1.267 8 I CA -0.340 61.062 61.300 0.171 0.000 1.036 8 I CB 2.088 40.193 38.000 0.176 0.000 1.281 8 I HN 0.765 nan 8.210 nan 0.000 0.423 9 N N 5.179 124.033 118.700 0.257 0.000 2.708 9 N HA 0.702 5.443 4.740 0.000 0.000 0.257 9 N C -1.790 173.929 175.510 0.349 0.000 1.373 9 N CA -0.432 52.831 53.050 0.354 0.000 0.843 9 N CB 1.888 40.525 38.487 0.250 0.000 1.503 9 N HN 0.476 nan 8.380 nan 0.000 0.504 10 F N -0.416 119.620 119.950 0.143 0.000 2.643 10 F HA 0.746 5.273 4.527 0.000 0.000 0.314 10 F C -1.915 173.991 175.800 0.176 0.000 1.096 10 F CA -0.970 57.089 58.000 0.097 0.000 0.953 10 F CB 1.200 40.192 39.000 -0.013 0.000 1.345 10 F HN 0.438 nan 8.300 nan 0.000 0.468 11 Y N 2.387 122.751 120.300 0.108 0.000 2.470 11 Y HA 0.682 5.232 4.550 0.000 0.000 0.341 11 Y C -1.691 174.294 175.900 0.142 0.000 1.021 11 Y CA -1.185 56.913 58.100 -0.005 0.000 1.025 11 Y CB 1.949 40.427 38.460 0.031 0.000 1.266 11 Y HN 0.863 nan 8.280 nan 0.000 0.448 12 V N 3.666 123.177 119.914 -0.671 0.000 2.914 12 V HA 0.808 4.928 4.120 0.000 0.000 0.314 12 V C -2.797 172.804 176.094 -0.822 0.000 1.084 12 V CA -2.625 59.416 62.300 -0.432 0.000 0.963 12 V CB 1.731 33.487 31.823 -0.113 0.000 1.025 12 V HN 0.694 nan 8.190 nan 0.000 0.432 13 P HA 0.164 nan 4.420 nan 0.000 0.271 13 P C 0.201 177.342 177.300 -0.266 0.000 1.233 13 P CA -0.288 62.662 63.100 -0.250 0.000 0.789 13 P CB 0.655 32.316 31.700 -0.065 0.000 0.951 14 K N -0.184 120.030 120.400 -0.310 0.000 2.555 14 K HA -0.033 4.287 4.320 0.000 0.000 0.193 14 K C -0.200 176.149 176.600 -0.417 0.000 1.032 14 K CA 0.763 56.817 56.287 -0.388 0.000 1.004 14 K CB -0.439 31.772 32.500 -0.483 0.000 0.804 14 K HN 0.334 nan 8.250 nan 0.000 0.496 15 Y N 0.514 120.779 120.300 -0.058 0.000 2.549 15 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 15 Y C -0.387 175.537 175.900 0.041 0.000 1.053 15 Y CA -1.642 56.410 58.100 -0.078 0.000 1.105 15 Y CB 1.299 39.621 38.460 -0.230 0.000 1.258 15 Y HN 0.105 nan 8.280 nan 0.000 0.478 16 Y N -1.661 118.725 120.300 0.144 0.000 2.592 16 Y HA 0.695 5.245 4.550 0.000 0.000 0.334 16 Y C -2.321 173.605 175.900 0.043 0.000 1.136 16 Y CA -1.557 56.578 58.100 0.058 0.000 1.042 16 Y CB 0.733 39.217 38.460 0.039 0.000 1.325 16 Y HN 0.519 nan 8.280 nan 0.000 0.457 17 V N 2.982 122.987 119.914 0.151 0.000 2.555 17 V HA 0.362 4.482 4.120 0.000 0.000 0.302 17 V C -0.696 175.490 176.094 0.154 0.000 1.038 17 V CA -0.568 61.746 62.300 0.023 0.000 0.887 17 V CB 1.488 33.205 31.823 -0.177 0.000 0.991 17 V HN 0.968 nan 8.190 nan 0.000 0.434 18 D N 6.004 126.497 120.400 0.154 0.000 2.417 18 D HA 0.045 4.685 4.640 0.000 0.000 0.250 18 D C 1.058 177.416 176.300 0.097 0.000 1.166 18 D CA -0.326 53.778 54.000 0.174 0.000 0.881 18 D CB 1.386 42.276 40.800 0.151 0.000 1.164 18 D HN 0.492 nan 8.370 nan 0.000 0.467 19 M N 3.503 123.162 119.600 0.100 0.000 2.159 19 M HA -0.135 4.346 4.480 0.000 0.000 0.263 19 M C 2.054 178.455 176.300 0.169 0.000 1.063 19 M CA 0.930 56.307 55.300 0.129 0.000 1.110 19 M CB -1.385 31.285 32.600 0.116 0.000 1.374 19 M HN 0.563 nan 8.290 nan 0.000 0.411 20 A N 0.094 122.973 122.820 0.098 0.000 1.933 20 A HA -0.153 4.167 4.320 0.000 0.000 0.218 20 A C 2.275 179.875 177.584 0.027 0.000 1.175 20 A CA 1.349 53.412 52.037 0.044 0.000 0.628 20 A CB -0.382 18.639 19.000 0.034 0.000 0.814 20 A HN 0.331 nan 8.150 nan 0.000 0.444 21 K N -0.775 119.653 120.400 0.047 0.000 2.097 21 K HA -0.064 4.256 4.320 0.000 0.000 0.205 21 K C 1.879 178.502 176.600 0.040 0.000 1.050 21 K CA 1.106 57.413 56.287 0.034 0.000 0.938 21 K CB -0.588 31.934 32.500 0.037 0.000 0.718 21 K HN 0.450 nan 8.250 nan 0.000 0.442 22 L N 1.171 122.436 121.223 0.070 0.000 2.093 22 L HA -0.065 4.275 4.340 0.000 0.000 0.208 22 L C 2.198 179.157 176.870 0.149 0.000 1.085 22 L CA 1.624 56.529 54.840 0.107 0.000 0.755 22 L CB -0.623 41.498 42.059 0.104 0.000 0.904 22 L HN 0.108 nan 8.230 nan 0.000 0.435 23 A N -0.350 122.510 122.820 0.066 0.000 1.877 23 A HA -0.192 4.128 4.320 0.000 0.000 0.216 23 A C 2.367 179.846 177.584 -0.174 0.000 1.186 23 A CA 2.211 54.067 52.037 -0.302 0.000 0.620 23 A CB -1.259 17.410 19.000 -0.550 0.000 0.822 23 A HN 0.504 nan 8.150 nan 0.000 0.443 24 E N -0.388 119.755 120.200 -0.095 0.000 2.118 24 E HA -0.032 4.319 4.350 0.000 0.000 0.195 24 E C 2.209 178.788 176.600 -0.036 0.000 0.992 24 E CA 2.111 58.473 56.400 -0.064 0.000 0.804 24 E CB -1.123 28.556 29.700 -0.035 0.000 0.741 24 E HN 1.066 nan 8.360 nan 0.000 0.458 25 A N 0.081 122.897 122.820 -0.005 0.000 2.066 25 A HA -0.022 4.298 4.320 0.000 0.000 0.218 25 A C 2.098 179.690 177.584 0.014 0.000 1.157 25 A CA 1.142 53.188 52.037 0.015 0.000 0.670 25 A CB 0.057 19.084 19.000 0.046 0.000 0.804 25 A HN 0.258 nan 8.150 nan 0.000 0.453 26 R N -1.276 119.229 120.500 0.009 0.000 2.359 26 R HA 0.260 4.600 4.340 0.000 0.000 0.231 26 R C 0.806 177.087 176.300 -0.031 0.000 0.913 26 R CA 0.928 57.036 56.100 0.014 0.000 1.075 26 R CB -0.929 29.423 30.300 0.087 0.000 1.087 26 R HN 0.864 nan 8.270 nan 0.000 0.515 27 Q N -0.455 119.312 119.800 -0.056 0.000 2.464 27 Q HA -0.124 4.217 4.340 0.000 0.000 0.304 27 Q C -0.163 175.777 176.000 -0.101 0.000 1.401 27 Q CA 1.012 56.776 55.803 -0.066 0.000 0.806 27 Q CB -3.041 25.673 28.738 -0.040 0.000 1.134 27 Q HN 0.363 nan 8.270 nan 0.000 0.411 28 V N -3.344 116.468 119.914 -0.171 0.000 3.147 28 V HA 0.858 4.978 4.120 0.000 0.000 0.306 28 V C -0.210 175.717 176.094 -0.279 0.000 1.209 28 V CA -0.802 61.362 62.300 -0.227 0.000 1.023 28 V CB 2.495 34.135 31.823 -0.305 0.000 1.059 28 V HN 0.602 nan 8.190 nan 0.000 0.435 29 D N 2.672 122.933 120.400 -0.231 0.000 2.450 29 D HA 0.235 4.875 4.640 0.000 0.000 0.247 29 D C -1.612 174.521 176.300 -0.278 0.000 1.162 29 D CA -1.173 52.709 54.000 -0.196 0.000 0.879 29 D CB 1.930 42.652 40.800 -0.130 0.000 1.163 29 D HN 0.406 nan 8.370 nan 0.000 0.472 30 P HA -0.140 nan 4.420 nan 0.000 0.216 30 P C 0.958 178.182 177.300 -0.127 0.000 1.150 30 P CA 0.903 63.884 63.100 -0.198 0.000 0.843 30 P CB 0.242 31.884 31.700 -0.097 0.000 0.787 31 N N -0.573 118.074 118.700 -0.088 0.000 2.364 31 N HA -0.158 4.582 4.740 0.000 0.000 0.183 31 N C 1.614 177.114 175.510 -0.018 0.000 1.022 31 N CA 0.861 53.890 53.050 -0.036 0.000 0.883 31 N CB -0.298 38.171 38.487 -0.030 0.000 0.965 31 N HN 0.304 nan 8.380 nan 0.000 0.438 32 K N 0.106 120.460 120.400 -0.075 0.000 2.057 32 K HA -0.102 4.218 4.320 0.000 0.000 0.207 32 K C 1.308 178.023 176.600 0.192 0.000 1.049 32 K CA 1.116 57.397 56.287 -0.010 0.000 0.931 32 K CB -0.001 32.425 32.500 -0.122 0.000 0.714 32 K HN -0.042 nan 8.250 nan 0.000 0.440 33 F N 0.903 120.815 119.950 -0.064 0.000 2.262 33 F HA 0.058 4.585 4.527 0.000 0.000 0.292 33 F C 2.024 177.787 175.800 -0.061 0.000 1.081 33 F CA 0.472 58.425 58.000 -0.078 0.000 1.355 33 F CB -0.786 38.167 39.000 -0.078 0.000 1.069 33 F HN -0.049 nan 8.300 nan 0.000 0.506 34 L N -0.806 120.508 121.223 0.151 0.000 2.072 34 L HA -0.163 4.177 4.340 0.000 0.000 0.205 34 L C 2.133 179.028 176.870 0.042 0.000 1.079 34 L CA 0.883 55.763 54.840 0.066 0.000 0.752 34 L CB -0.272 41.812 42.059 0.041 0.000 0.906 34 L HN 0.033 nan 8.230 nan 0.000 0.436 35 I N -1.199 119.399 120.570 0.046 0.000 3.194 35 I HA 0.095 4.265 4.170 0.000 0.000 0.271 35 I C 2.554 178.703 176.117 0.053 0.000 1.150 35 I CA 1.075 62.398 61.300 0.038 0.000 1.440 35 I CB -1.705 36.309 38.000 0.024 0.000 1.276 35 I HN 0.112 nan 8.210 nan 0.000 0.457 36 G N 2.767 111.602 108.800 0.058 0.000 2.514 36 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 36 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 36 G C 1.607 176.552 174.900 0.075 0.000 1.198 36 G CA 1.462 46.598 45.100 0.061 0.000 0.780 36 G HN 0.517 nan 8.290 nan 0.000 0.565 37 I N -2.816 117.789 120.570 0.059 0.000 3.462 37 I HA 0.455 4.625 4.170 0.000 0.000 0.290 37 I C 1.436 177.650 176.117 0.162 0.000 1.236 37 I CA 0.888 62.209 61.300 0.034 0.000 1.418 37 I CB 0.335 38.172 38.000 -0.273 0.000 1.102 37 I HN 0.399 nan 8.210 nan 0.000 0.441 38 G N 2.177 111.026 108.800 0.083 0.000 2.248 38 G HA2 -0.166 3.795 3.960 0.000 0.000 0.252 38 G HA3 -0.166 3.795 3.960 0.000 0.000 0.252 38 G C -0.472 174.417 174.900 -0.017 0.000 1.085 38 G CA -0.158 44.971 45.100 0.048 0.000 0.845 38 G HN 0.502 nan 8.290 nan 0.000 0.494 39 Q N -0.794 118.983 119.800 -0.038 0.000 2.356 39 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 39 Q C 0.689 176.637 176.000 -0.086 0.000 1.058 39 Q CA -0.207 55.536 55.803 -0.100 0.000 0.802 39 Q CB 1.835 30.508 28.738 -0.109 0.000 1.303 39 Q HN 0.195 nan 8.270 nan 0.000 0.444 40 T N 0.246 114.705 114.554 -0.158 0.000 3.042 40 T HA 0.169 4.519 4.350 0.000 0.000 0.245 40 T C -0.187 174.512 174.700 -0.002 0.000 1.029 40 T CA 0.479 62.530 62.100 -0.081 0.000 1.120 40 T CB 0.588 69.372 68.868 -0.140 0.000 0.917 40 T HN 0.375 nan 8.240 nan 0.000 0.467 41 E N 0.563 120.744 120.200 -0.032 0.000 2.308 41 E HA 0.470 4.820 4.350 0.000 0.000 0.275 41 E C -1.366 175.236 176.600 0.005 0.000 0.890 41 E CA -0.389 56.030 56.400 0.032 0.000 0.754 41 E CB 2.638 32.314 29.700 -0.039 0.000 1.207 41 E HN 0.125 nan 8.360 nan 0.000 0.426 42 M N 2.645 122.267 119.600 0.037 0.000 2.167 42 M HA 0.575 5.056 4.480 0.000 0.000 0.333 42 M C -0.883 175.451 176.300 0.057 0.000 1.030 42 M CA -0.511 54.784 55.300 -0.008 0.000 0.963 42 M CB 1.001 33.539 32.600 -0.103 0.000 1.589 42 M HN 0.680 nan 8.290 nan 0.000 0.431 43 A N 4.686 127.534 122.820 0.046 0.000 2.511 43 A HA 0.459 4.779 4.320 0.000 0.000 0.242 43 A C -0.592 177.027 177.584 0.059 0.000 1.069 43 A CA -0.245 51.831 52.037 0.065 0.000 0.763 43 A CB 0.036 19.046 19.000 0.017 0.000 1.001 43 A HN 0.713 nan 8.150 nan 0.000 0.498 44 V N 3.032 122.994 119.914 0.079 0.000 2.448 44 V HA 0.311 4.431 4.120 0.000 0.000 0.295 44 V C 0.224 176.305 176.094 -0.023 0.000 1.025 44 V CA -0.463 61.880 62.300 0.072 0.000 0.859 44 V CB 1.848 33.733 31.823 0.104 0.000 0.988 44 V HN 0.888 nan 8.190 nan 0.000 0.431 45 S N 7.769 123.413 115.700 -0.092 0.000 2.439 45 S HA 0.405 4.875 4.470 0.000 0.000 0.282 45 S C -2.188 172.370 174.600 -0.069 0.000 1.170 45 S CA -0.774 57.344 58.200 -0.136 0.000 1.054 45 S CB 0.933 63.885 63.200 -0.414 0.000 0.956 45 S HN 0.654 nan 8.310 nan 0.000 0.490 46 P HA 0.230 nan 4.420 nan 0.000 0.278 46 P C 0.755 178.250 177.300 0.324 0.000 1.258 46 P CA -0.582 62.580 63.100 0.104 0.000 0.811 46 P CB 0.824 32.621 31.700 0.161 0.000 1.063 47 V N 0.884 121.001 119.914 0.338 0.000 2.594 47 V HA -0.195 3.925 4.120 0.000 0.000 0.253 47 V C 2.128 178.301 176.094 0.132 0.000 1.069 47 V CA 2.174 64.579 62.300 0.174 0.000 1.082 47 V CB -1.490 30.297 31.823 -0.059 0.000 0.680 47 V HN 0.693 nan 8.190 nan 0.000 0.469 48 N N -0.097 118.741 118.700 0.230 0.000 2.515 48 N HA -0.085 4.655 4.740 0.000 0.000 0.191 48 N C 0.447 176.163 175.510 0.344 0.000 1.182 48 N CA 0.394 53.630 53.050 0.310 0.000 0.879 48 N CB -0.038 38.583 38.487 0.223 0.000 0.984 48 N HN 0.386 nan 8.380 nan 0.000 0.453 49 Q N 1.646 121.641 119.800 0.325 0.000 2.363 49 Q HA 0.209 4.549 4.340 0.000 0.000 0.265 49 Q C -0.899 175.332 176.000 0.386 0.000 1.032 49 Q CA -0.442 55.574 55.803 0.355 0.000 0.746 49 Q CB 1.714 30.648 28.738 0.325 0.000 1.237 49 Q HN 0.460 nan 8.270 nan 0.000 0.475 50 D N 0.243 120.855 120.400 0.355 0.000 2.569 50 D HA 0.204 4.845 4.640 0.000 0.000 0.266 50 D C 1.369 177.838 176.300 0.281 0.000 1.164 50 D CA -0.769 53.426 54.000 0.325 0.000 1.071 50 D CB 0.619 41.571 40.800 0.253 0.000 1.183 50 D HN 0.429 nan 8.370 nan 0.000 0.613 51 I N -1.752 118.957 120.570 0.233 0.000 2.454 51 I HA -0.157 4.013 4.170 0.000 0.000 0.254 51 I C 1.592 177.769 176.117 0.101 0.000 1.156 51 I CA 0.670 62.071 61.300 0.169 0.000 1.433 51 I CB -0.347 37.739 38.000 0.143 0.000 1.082 51 I HN 0.108 nan 8.210 nan 0.000 0.432 52 V N 2.005 121.972 119.914 0.088 0.000 2.323 52 V HA -0.223 3.897 4.120 0.000 0.000 0.244 52 V C 2.983 178.991 176.094 -0.144 0.000 1.041 52 V CA 2.254 64.504 62.300 -0.082 0.000 1.025 52 V CB -0.690 31.005 31.823 -0.212 0.000 0.656 52 V HN 0.737 nan 8.190 nan 0.000 0.451 53 S N -0.387 115.339 115.700 0.044 0.000 2.387 53 S HA -0.160 4.310 4.470 0.000 0.000 0.226 53 S C 1.992 176.613 174.600 0.035 0.000 1.026 53 S CA 1.437 59.684 58.200 0.078 0.000 0.972 53 S CB -0.461 62.952 63.200 0.355 0.000 0.814 53 S HN 0.478 nan 8.310 nan 0.000 0.477 54 M N 1.503 121.176 119.600 0.122 0.000 2.117 54 M HA 0.014 4.494 4.480 0.000 0.000 0.262 54 M C 2.583 178.928 176.300 0.076 0.000 1.065 54 M CA 1.555 56.957 55.300 0.171 0.000 1.114 54 M CB -1.101 31.683 32.600 0.307 0.000 1.361 54 M HN 0.588 nan 8.290 nan 0.000 0.408 55 G N 0.027 108.842 108.800 0.025 0.000 2.418 55 G HA2 -0.104 3.857 3.960 0.000 0.000 0.217 55 G HA3 -0.104 3.857 3.960 0.000 0.000 0.217 55 G C 1.627 176.463 174.900 -0.106 0.000 1.158 55 G CA 0.949 46.035 45.100 -0.022 0.000 0.771 55 G HN 0.532 nan 8.290 nan 0.000 0.545 56 A N 1.079 123.763 122.820 -0.226 0.000 1.930 56 A HA -0.041 4.279 4.320 0.000 0.000 0.217 56 A C 2.247 179.728 177.584 -0.171 0.000 1.175 56 A CA 1.660 53.464 52.037 -0.387 0.000 0.627 56 A CB -0.363 18.076 19.000 -0.934 0.000 0.815 56 A HN 0.329 nan 8.150 nan 0.000 0.443 57 N N 0.405 119.036 118.700 -0.115 0.000 2.244 57 N HA -0.064 4.676 4.740 0.000 0.000 0.183 57 N C 1.792 177.258 175.510 -0.072 0.000 1.016 57 N CA 1.349 54.309 53.050 -0.150 0.000 0.866 57 N CB -0.385 37.649 38.487 -0.755 0.000 0.980 57 N HN 0.480 nan 8.380 nan 0.000 0.430 58 A N 0.531 123.356 122.820 0.008 0.000 1.968 58 A HA 0.186 4.507 4.320 0.000 0.000 0.217 58 A C 2.234 179.858 177.584 0.067 0.000 1.169 58 A CA 1.483 53.584 52.037 0.106 0.000 0.638 58 A CB -0.337 18.759 19.000 0.161 0.000 0.812 58 A HN 0.288 nan 8.150 nan 0.000 0.446 59 A N 0.855 123.686 122.820 0.018 0.000 1.984 59 A HA 0.001 4.322 4.320 0.000 0.000 0.214 59 A C 2.033 179.628 177.584 0.019 0.000 1.173 59 A CA 1.316 53.357 52.037 0.006 0.000 0.673 59 A CB -0.393 18.582 19.000 -0.043 0.000 0.830 59 A HN 0.649 nan 8.150 nan 0.000 0.453 60 K N 0.028 120.453 120.400 0.041 0.000 2.113 60 K HA -0.224 4.096 4.320 0.000 0.000 0.208 60 K C 0.547 177.177 176.600 0.050 0.000 1.047 60 K CA 1.861 58.197 56.287 0.081 0.000 0.928 60 K CB -0.509 32.106 32.500 0.193 0.000 0.716 60 K HN 0.286 nan 8.250 nan 0.000 0.446 61 D N 1.244 121.668 120.400 0.041 0.000 2.363 61 D HA -0.015 4.625 4.640 0.000 0.000 0.220 61 D C 1.631 177.948 176.300 0.028 0.000 0.994 61 D CA 0.983 54.998 54.000 0.024 0.000 0.890 61 D CB 0.132 40.941 40.800 0.014 0.000 0.906 61 D HN 0.632 nan 8.370 nan 0.000 0.530 62 I N -2.769 117.823 120.570 0.037 0.000 3.936 62 I HA 0.217 4.387 4.170 0.000 0.000 0.330 62 I C -0.420 175.714 176.117 0.029 0.000 1.509 62 I CA -0.221 61.103 61.300 0.041 0.000 1.126 62 I CB 0.545 38.581 38.000 0.059 0.000 1.115 62 I HN -0.329 nan 8.210 nan 0.000 0.424 63 I N 3.136 123.718 120.570 0.019 0.000 2.382 63 I HA 0.329 4.499 4.170 0.000 0.000 0.286 63 I C 0.606 176.729 176.117 0.009 0.000 1.002 63 I CA -0.122 61.184 61.300 0.009 0.000 1.135 63 I CB 1.591 39.588 38.000 -0.005 0.000 1.288 63 I HN 0.219 nan 8.210 nan 0.000 0.448 64 T N 0.250 114.810 114.554 0.011 0.000 2.897 64 T HA 0.437 4.788 4.350 0.000 0.000 0.278 64 T C 1.188 175.890 174.700 0.004 0.000 0.981 64 T CA 0.091 62.196 62.100 0.009 0.000 0.973 64 T CB 1.161 70.038 68.868 0.015 0.000 1.092 64 T HN 0.603 nan 8.240 nan 0.000 0.543 65 D N -0.067 120.335 120.400 0.003 0.000 2.133 65 D HA -0.076 4.564 4.640 0.000 0.000 0.195 65 D C 2.325 178.628 176.300 0.005 0.000 0.997 65 D CA 2.369 56.370 54.000 0.000 0.000 0.840 65 D CB -1.447 39.354 40.800 0.001 0.000 0.947 65 D HN 0.921 nan 8.370 nan 0.000 0.452 66 E N 0.862 121.069 120.200 0.011 0.000 2.077 66 E HA -0.193 4.157 4.350 0.000 0.000 0.193 66 E C 1.993 178.605 176.600 0.020 0.000 0.989 66 E CA 1.496 57.906 56.400 0.017 0.000 0.800 66 E CB -0.888 28.823 29.700 0.019 0.000 0.746 66 E HN 0.622 nan 8.360 nan 0.000 0.452 67 D N 0.333 120.743 120.400 0.017 0.000 2.123 67 D HA -0.132 4.508 4.640 0.000 0.000 0.196 67 D C 1.944 178.251 176.300 0.012 0.000 0.992 67 D CA 1.497 55.508 54.000 0.018 0.000 0.833 67 D CB -0.244 40.565 40.800 0.013 0.000 0.954 67 D HN 0.473 nan 8.370 nan 0.000 0.455 68 K N 0.498 120.897 120.400 -0.002 0.000 2.211 68 K HA -0.109 4.211 4.320 0.000 0.000 0.204 68 K C 2.144 178.746 176.600 0.004 0.000 1.047 68 K CA 0.869 57.145 56.287 -0.019 0.000 0.935 68 K CB 0.142 32.621 32.500 -0.035 0.000 0.728 68 K HN -0.042 nan 8.250 nan 0.000 0.452 69 K N 0.635 121.048 120.400 0.021 0.000 2.243 69 K HA 0.051 4.371 4.320 0.000 0.000 0.201 69 K C 1.567 178.204 176.600 0.061 0.000 1.051 69 K CA 0.833 57.146 56.287 0.043 0.000 0.970 69 K CB 0.099 32.622 32.500 0.038 0.000 0.755 69 K HN 0.277 nan 8.250 nan 0.000 0.465 70 K N -0.055 120.378 120.400 0.055 0.000 2.367 70 K HA 0.299 4.619 4.320 0.000 0.000 0.194 70 K C 0.333 176.984 176.600 0.084 0.000 1.027 70 K CA 0.008 56.336 56.287 0.069 0.000 1.075 70 K CB 0.289 32.825 32.500 0.059 0.000 0.845 70 K HN 0.222 nan 8.250 nan 0.000 0.529 71 I N 1.632 122.245 120.570 0.071 0.000 2.421 71 I HA -0.008 4.162 4.170 0.000 0.000 0.291 71 I C 1.212 177.392 176.117 0.105 0.000 1.089 71 I CA 0.030 61.374 61.300 0.073 0.000 1.354 71 I CB 1.142 39.164 38.000 0.036 0.000 1.413 71 I HN 0.172 nan 8.210 nan 0.000 0.513 72 G N 6.402 115.282 108.800 0.133 0.000 3.126 72 G HA2 0.279 4.240 3.960 0.000 0.000 0.224 72 G HA3 0.279 4.240 3.960 0.000 0.000 0.224 72 G C 0.198 175.132 174.900 0.056 0.000 1.142 72 G CA -0.054 45.140 45.100 0.158 0.000 0.759 72 G HN 0.512 nan 8.290 nan 0.000 0.550 73 M N 0.671 120.259 119.600 -0.020 0.000 2.365 73 M HA 0.512 4.992 4.480 0.000 0.000 0.287 73 M C -2.096 174.113 176.300 -0.152 0.000 1.154 73 M CA -0.447 54.767 55.300 -0.143 0.000 0.941 73 M CB 2.775 35.177 32.600 -0.329 0.000 1.704 73 M HN -0.213 nan 8.290 nan 0.000 0.479 74 V N 5.938 125.726 119.914 -0.211 0.000 2.409 74 V HA 0.545 4.665 4.120 0.000 0.000 0.290 74 V C -0.748 175.087 176.094 -0.432 0.000 1.017 74 V CA -0.437 61.728 62.300 -0.225 0.000 0.841 74 V CB 1.592 33.352 31.823 -0.105 0.000 1.003 74 V HN 0.727 nan 8.190 nan 0.000 0.426 75 I N 5.050 125.350 120.570 -0.449 0.000 2.406 75 I HA 0.525 4.696 4.170 0.000 0.000 0.290 75 I C -0.559 175.353 176.117 -0.340 0.000 0.999 75 I CA -0.893 60.047 61.300 -0.601 0.000 1.124 75 I CB 2.149 39.792 38.000 -0.595 0.000 1.289 75 I HN 0.241 nan 8.210 nan 0.000 0.441 76 V N 5.558 125.302 119.914 -0.283 0.000 2.384 76 V HA 0.620 4.740 4.120 0.000 0.000 0.287 76 V C 0.260 176.292 176.094 -0.104 0.000 1.020 76 V CA -0.478 61.730 62.300 -0.154 0.000 0.850 76 V CB 1.587 33.345 31.823 -0.108 0.000 0.987 76 V HN 0.832 nan 8.190 nan 0.000 0.436 77 A N 3.914 126.688 122.820 -0.077 0.000 2.276 77 A HA 0.873 5.193 4.320 0.000 0.000 0.316 77 A C -0.084 177.506 177.584 0.009 0.000 1.229 77 A CA -0.314 51.698 52.037 -0.042 0.000 0.851 77 A CB 1.443 20.404 19.000 -0.065 0.000 1.165 77 A HN 0.833 nan 8.150 nan 0.000 0.513 78 T N 0.445 115.016 114.554 0.028 0.000 2.775 78 T HA 0.453 4.803 4.350 0.000 0.000 0.320 78 T C -0.710 174.024 174.700 0.058 0.000 1.597 78 T CA 0.171 62.311 62.100 0.067 0.000 1.022 78 T CB 1.135 70.048 68.868 0.075 0.000 1.485 78 T HN 0.837 nan 8.240 nan 0.000 0.494 79 E N 0.703 120.949 120.200 0.076 0.000 2.810 79 E HA 0.375 4.726 4.350 0.000 0.000 0.214 79 E C -0.302 176.350 176.600 0.086 0.000 0.980 79 E CA -0.524 55.899 56.400 0.039 0.000 1.159 79 E CB 0.585 30.250 29.700 -0.058 0.000 1.047 79 E HN 0.220 nan 8.360 nan 0.000 0.484 80 S N 0.992 116.771 115.700 0.131 0.000 2.661 80 S HA 0.450 4.920 4.470 0.000 0.000 0.245 80 S C 0.307 174.981 174.600 0.123 0.000 1.117 80 S CA -0.243 58.053 58.200 0.159 0.000 1.091 80 S CB 0.827 64.161 63.200 0.224 0.000 0.887 80 S HN 0.480 nan 8.310 nan 0.000 0.491 81 A N 1.336 124.209 122.820 0.088 0.000 2.520 81 A HA 0.340 4.661 4.320 0.000 0.000 0.235 81 A C 1.295 178.917 177.584 0.063 0.000 1.065 81 A CA -0.094 51.984 52.037 0.070 0.000 0.764 81 A CB 0.146 19.178 19.000 0.053 0.000 1.002 81 A HN 0.791 nan 8.150 nan 0.000 0.502 82 V N -1.534 118.416 119.914 0.059 0.000 3.578 82 V HA 0.305 4.425 4.120 0.000 0.000 0.290 82 V C 0.280 176.395 176.094 0.036 0.000 1.376 82 V CA 0.683 63.011 62.300 0.045 0.000 1.083 82 V CB -0.274 31.584 31.823 0.058 0.000 0.911 82 V HN 0.772 nan 8.190 nan 0.000 0.433 83 D N -0.207 120.216 120.400 0.037 0.000 2.857 83 D HA 0.635 5.275 4.640 0.000 0.000 0.227 83 D C 0.501 176.818 176.300 0.028 0.000 1.192 83 D CA 0.260 54.278 54.000 0.031 0.000 0.857 83 D CB 2.832 43.653 40.800 0.034 0.000 1.645 83 D HN 0.080 nan 8.370 nan 0.000 0.482 84 A N 1.939 124.773 122.820 0.023 0.000 2.169 84 A HA 0.363 4.683 4.320 0.000 0.000 0.212 84 A C 1.162 178.759 177.584 0.021 0.000 1.153 84 A CA 1.408 53.459 52.037 0.023 0.000 0.756 84 A CB 0.195 19.207 19.000 0.019 0.000 0.813 84 A HN 0.515 nan 8.150 nan 0.000 0.471 85 A N -0.579 122.253 122.820 0.021 0.000 1.971 85 A HA 0.338 4.658 4.320 0.000 0.000 0.200 85 A C 1.019 178.615 177.584 0.020 0.000 1.658 85 A CA 0.382 52.429 52.037 0.018 0.000 0.962 85 A CB -0.092 18.916 19.000 0.014 0.000 1.053 85 A HN 0.246 nan 8.150 nan 0.000 0.533 86 K N 1.714 122.126 120.400 0.020 0.000 2.349 86 K HA 0.477 4.798 4.320 0.000 0.000 0.289 86 K C -0.062 176.550 176.600 0.021 0.000 1.064 86 K CA 0.035 56.334 56.287 0.019 0.000 0.947 86 K CB 0.460 32.972 32.500 0.019 0.000 1.007 86 K HN 0.373 nan 8.250 nan 0.000 0.478 87 A N 3.951 126.784 122.820 0.021 0.000 2.488 87 A HA 0.237 4.558 4.320 0.000 0.000 0.249 87 A C 1.187 178.769 177.584 -0.005 0.000 1.083 87 A CA 0.472 52.520 52.037 0.018 0.000 0.768 87 A CB 0.472 19.493 19.000 0.035 0.000 1.017 87 A HN 0.977 nan 8.150 nan 0.000 0.496 88 A N 2.654 125.469 122.820 -0.009 0.000 2.125 88 A HA 0.136 4.457 4.320 0.000 0.000 0.219 88 A C 2.224 179.768 177.584 -0.068 0.000 1.156 88 A CA 1.987 54.007 52.037 -0.029 0.000 0.671 88 A CB -0.673 18.317 19.000 -0.016 0.000 0.794 88 A HN 1.663 nan 8.150 nan 0.000 0.459 89 A N -0.427 122.348 122.820 -0.075 0.000 1.972 89 A HA -0.001 4.319 4.320 0.000 0.000 0.219 89 A C 2.159 179.699 177.584 -0.072 0.000 1.169 89 A CA 1.721 53.695 52.037 -0.104 0.000 0.635 89 A CB -0.738 18.167 19.000 -0.159 0.000 0.810 89 A HN 0.391 nan 8.150 nan 0.000 0.446 90 V N -0.418 119.461 119.914 -0.059 0.000 2.295 90 V HA -0.311 3.809 4.120 0.000 0.000 0.246 90 V C 2.660 178.738 176.094 -0.026 0.000 1.049 90 V CA 2.319 64.591 62.300 -0.047 0.000 1.024 90 V CB -0.953 30.844 31.823 -0.044 0.000 0.648 90 V HN 0.591 nan 8.190 nan 0.000 0.447 91 Q N -0.133 119.627 119.800 -0.067 0.000 2.050 91 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 91 Q C 2.119 177.997 176.000 -0.204 0.000 0.980 91 Q CA 1.840 57.566 55.803 -0.127 0.000 0.840 91 Q CB -0.379 28.253 28.738 -0.176 0.000 0.898 91 Q HN 0.590 nan 8.270 nan 0.000 0.424 92 I N 0.029 120.474 120.570 -0.210 0.000 2.286 92 I HA -0.299 3.871 4.170 0.000 0.000 0.248 92 I C 2.509 178.510 176.117 -0.193 0.000 1.115 92 I CA 1.256 62.397 61.300 -0.266 0.000 1.392 92 I CB -0.488 37.380 38.000 -0.221 0.000 1.065 92 I HN 0.421 nan 8.210 nan 0.000 0.418 93 H N 1.461 120.421 119.070 -0.184 0.000 2.352 93 H HA -0.224 4.333 4.556 0.000 0.000 0.299 93 H C 1.967 177.215 175.328 -0.132 0.000 1.097 93 H CA 2.331 58.293 56.048 -0.143 0.000 1.311 93 H CB -0.104 29.588 29.762 -0.117 0.000 1.377 93 H HN 0.316 nan 8.280 nan 0.000 0.504 94 N N 0.575 119.250 118.700 -0.043 0.000 2.106 94 N HA -0.104 4.636 4.740 0.000 0.000 0.188 94 N C 2.441 177.865 175.510 -0.144 0.000 1.029 94 N CA 1.408 54.414 53.050 -0.072 0.000 0.848 94 N CB -0.498 37.980 38.487 -0.015 0.000 1.007 94 N HN 0.349 nan 8.380 nan 0.000 0.423 95 L N 0.026 121.126 121.223 -0.205 0.000 2.079 95 L HA -0.103 4.237 4.340 0.000 0.000 0.210 95 L C 1.919 178.689 176.870 -0.167 0.000 1.081 95 L CA 0.850 55.551 54.840 -0.233 0.000 0.752 95 L CB -0.367 41.330 42.059 -0.603 0.000 0.896 95 L HN 0.257 nan 8.230 nan 0.000 0.433 96 L N -0.417 120.662 121.223 -0.241 0.000 2.554 96 L HA 0.116 4.456 4.340 0.000 0.000 0.226 96 L C 1.331 178.121 176.870 -0.133 0.000 1.137 96 L CA 0.410 55.160 54.840 -0.151 0.000 0.863 96 L CB -0.566 41.380 42.059 -0.187 0.000 0.985 96 L HN 0.479 nan 8.230 nan 0.000 0.451 97 G N 1.407 110.098 108.800 -0.182 0.000 2.246 97 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 97 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 97 G C 0.182 174.946 174.900 -0.227 0.000 1.055 97 G CA -0.072 44.924 45.100 -0.173 0.000 0.851 97 G HN 0.312 nan 8.290 nan 0.000 0.500 98 I N 0.400 120.723 120.570 -0.413 0.000 2.638 98 I HA 0.256 4.427 4.170 0.000 0.000 0.286 98 I C 1.246 177.203 176.117 -0.267 0.000 1.088 98 I CA -0.776 60.312 61.300 -0.355 0.000 1.397 98 I CB 0.786 38.543 38.000 -0.405 0.000 1.414 98 I HN 0.502 nan 8.210 nan 0.000 0.566 99 Q N 7.962 127.731 119.800 -0.052 0.000 2.333 99 Q HA 0.004 4.344 4.340 0.000 0.000 0.299 99 Q C -1.971 174.100 176.000 0.118 0.000 1.067 99 Q CA -0.648 55.171 55.803 0.027 0.000 0.943 99 Q CB -0.279 28.509 28.738 0.083 0.000 1.233 99 Q HN 0.372 nan 8.270 nan 0.000 0.401 100 P HA -0.186 nan 4.420 nan 0.000 0.218 100 P C -0.459 176.666 177.300 -0.291 0.000 1.148 100 P CA 1.189 64.177 63.100 -0.187 0.000 0.822 100 P CB 0.051 31.468 31.700 -0.472 0.000 0.784 101 F N 1.188 121.180 119.950 0.070 0.000 2.659 101 F HA 0.460 4.987 4.527 0.000 0.000 0.360 101 F C 1.187 177.015 175.800 0.046 0.000 1.218 101 F CA -0.441 57.584 58.000 0.042 0.000 1.317 101 F CB -0.726 38.300 39.000 0.044 0.000 1.697 101 F HN 0.002 nan 8.300 nan 0.000 0.637 102 A N 1.497 124.379 122.820 0.104 0.000 2.556 102 A HA 0.826 5.146 4.320 0.000 0.000 0.294 102 A C -0.428 177.140 177.584 -0.027 0.000 1.091 102 A CA -1.097 50.976 52.037 0.059 0.000 0.704 102 A CB 1.464 20.510 19.000 0.077 0.000 1.300 102 A HN 0.414 nan 8.150 nan 0.000 0.406 103 R N -0.353 120.142 120.500 -0.008 0.000 2.349 103 R HA 0.581 4.921 4.340 0.000 0.000 0.299 103 R C -1.304 174.981 176.300 -0.025 0.000 1.027 103 R CA -0.148 55.969 56.100 0.028 0.000 0.958 103 R CB 1.116 31.485 30.300 0.114 0.000 1.047 103 R HN 0.648 nan 8.270 nan 0.000 0.468 104 C N 4.039 123.342 119.300 0.005 0.000 2.431 104 C HA 0.714 5.174 4.460 0.000 0.000 0.321 104 C C -0.974 174.054 174.990 0.063 0.000 1.202 104 C CA -0.915 58.042 59.018 -0.100 0.000 1.398 104 C CB -0.001 27.649 27.740 -0.150 0.000 2.047 104 C HN 0.895 nan 8.230 nan 0.000 0.465 105 F N -0.090 119.809 119.950 -0.086 0.000 2.807 105 F HA 0.666 5.194 4.527 0.000 0.000 0.316 105 F C -1.057 174.706 175.800 -0.063 0.000 1.162 105 F CA -1.014 56.944 58.000 -0.070 0.000 0.910 105 F CB 0.757 39.714 39.000 -0.071 0.000 1.314 105 F HN 0.402 nan 8.300 nan 0.000 0.454 106 E N 1.658 121.971 120.200 0.188 0.000 2.202 106 E HA 0.620 4.970 4.350 0.000 0.000 0.272 106 E C -1.206 175.506 176.600 0.187 0.000 0.951 106 E CA -1.105 55.346 56.400 0.086 0.000 0.813 106 E CB 2.187 31.919 29.700 0.054 0.000 1.151 106 E HN 0.594 nan 8.360 nan 0.000 0.398 107 M N 2.244 121.897 119.600 0.090 0.000 2.465 107 M HA 0.373 4.853 4.480 0.000 0.000 0.316 107 M C -0.675 175.645 176.300 0.033 0.000 1.121 107 M CA -0.642 54.710 55.300 0.086 0.000 0.934 107 M CB 2.017 34.651 32.600 0.056 0.000 1.692 107 M HN 0.155 nan 8.290 nan 0.000 0.444 108 K N 2.472 122.893 120.400 0.035 0.000 2.501 108 K HA 0.423 4.743 4.320 0.000 0.000 0.252 108 K C -1.575 175.046 176.600 0.036 0.000 0.934 108 K CA -0.200 56.103 56.287 0.027 0.000 0.797 108 K CB 1.872 34.391 32.500 0.032 0.000 1.270 108 K HN 0.616 nan 8.250 nan 0.000 0.431 109 E N 3.231 123.451 120.200 0.034 0.000 2.626 109 E HA 0.247 4.597 4.350 0.000 0.000 0.345 109 E C -0.515 176.089 176.600 0.008 0.000 1.060 109 E CA 0.642 57.071 56.400 0.048 0.000 0.808 109 E CB -0.412 29.381 29.700 0.155 0.000 1.366 109 E HN 0.950 nan 8.360 nan 0.000 0.399 110 A N 0.306 123.112 122.820 -0.023 0.000 5.584 110 A HA -0.359 3.961 4.320 0.000 0.000 0.303 110 A C 1.484 178.994 177.584 -0.124 0.000 1.923 110 A CA 1.052 53.032 52.037 -0.095 0.000 0.717 110 A CB -1.660 17.261 19.000 -0.132 0.000 1.281 110 A HN 0.908 nan 8.150 nan 0.000 0.379 111 C N -1.596 117.586 119.300 -0.198 0.000 2.576 111 C HA 0.274 4.735 4.460 0.000 0.000 0.267 111 C C 1.943 176.869 174.990 -0.107 0.000 1.364 111 C CA 1.193 60.126 59.018 -0.142 0.000 1.723 111 C CB -2.061 25.507 27.740 -0.286 0.000 1.778 111 C HN 0.694 nan 8.230 nan 0.000 0.572 112 Y N 2.375 122.537 120.300 -0.231 0.000 2.448 112 Y HA 0.205 4.755 4.550 0.000 0.000 0.289 112 Y C 2.296 178.155 175.900 -0.068 0.000 1.114 112 Y CA 0.721 58.711 58.100 -0.183 0.000 1.235 112 Y CB -0.567 37.753 38.460 -0.233 0.000 1.045 112 Y HN 0.195 nan 8.280 nan 0.000 0.554 113 A N 1.223 123.940 122.820 -0.172 0.000 1.985 113 A HA -0.332 3.988 4.320 0.000 0.000 0.223 113 A C 2.425 179.855 177.584 -0.256 0.000 1.189 113 A CA 2.473 54.373 52.037 -0.229 0.000 0.658 113 A CB -1.556 17.398 19.000 -0.076 0.000 0.820 113 A HN 0.659 nan 8.150 nan 0.000 0.464 114 A N -1.669 121.055 122.820 -0.161 0.000 2.015 114 A HA -0.013 4.307 4.320 0.000 0.000 0.219 114 A C 2.254 179.690 177.584 -0.246 0.000 1.163 114 A CA 2.143 54.070 52.037 -0.183 0.000 0.646 114 A CB -1.017 17.905 19.000 -0.130 0.000 0.806 114 A HN 0.475 nan 8.150 nan 0.000 0.448 115 T N 0.726 115.149 114.554 -0.218 0.000 2.701 115 T HA -0.069 4.281 4.350 0.000 0.000 0.263 115 T C -0.251 174.257 174.700 -0.320 0.000 1.040 115 T CA 1.636 63.617 62.100 -0.198 0.000 1.147 115 T CB -1.017 67.766 68.868 -0.141 0.000 0.865 115 T HN 0.486 nan 8.240 nan 0.000 0.426 116 P HA 0.059 nan 4.420 nan 0.000 0.223 116 P C 1.297 178.496 177.300 -0.169 0.000 1.151 116 P CA 1.017 63.966 63.100 -0.252 0.000 0.787 116 P CB -0.106 31.456 31.700 -0.230 0.000 0.788 117 A N 1.361 124.063 122.820 -0.196 0.000 1.877 117 A HA -0.154 4.166 4.320 0.000 0.000 0.216 117 A C 2.307 179.794 177.584 -0.160 0.000 1.186 117 A CA 1.861 53.806 52.037 -0.152 0.000 0.620 117 A CB -1.563 17.323 19.000 -0.189 0.000 0.822 117 A HN 0.325 nan 8.150 nan 0.000 0.443 118 I N -3.606 116.838 120.570 -0.210 0.000 2.500 118 I HA -0.153 4.017 4.170 0.000 0.000 0.252 118 I C 2.041 178.066 176.117 -0.154 0.000 1.142 118 I CA 1.268 62.454 61.300 -0.190 0.000 1.451 118 I CB -0.545 37.316 38.000 -0.231 0.000 1.093 118 I HN 0.136 nan 8.210 nan 0.000 0.430 119 Q N 1.599 121.291 119.800 -0.180 0.000 2.119 119 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 119 Q C 2.401 178.360 176.000 -0.069 0.000 0.972 119 Q CA 1.457 57.169 55.803 -0.153 0.000 0.847 119 Q CB -0.204 28.429 28.738 -0.176 0.000 0.903 119 Q HN 0.619 nan 8.270 nan 0.000 0.433 120 L N -0.211 120.983 121.223 -0.048 0.000 2.240 120 L HA -0.011 4.329 4.340 0.000 0.000 0.211 120 L C 2.343 179.242 176.870 0.048 0.000 1.106 120 L CA 0.653 55.499 54.840 0.010 0.000 0.793 120 L CB -0.513 41.560 42.059 0.023 0.000 0.927 120 L HN 0.074 nan 8.230 nan 0.000 0.446 121 A N 0.532 123.355 122.820 0.006 0.000 1.933 121 A HA -0.249 4.071 4.320 0.000 0.000 0.218 121 A C 2.395 180.026 177.584 0.078 0.000 1.175 121 A CA 1.921 53.980 52.037 0.037 0.000 0.628 121 A CB -0.361 18.615 19.000 -0.040 0.000 0.814 121 A HN 0.337 nan 8.150 nan 0.000 0.444 122 K N -0.351 120.051 120.400 0.004 0.000 2.001 122 K HA -0.196 4.124 4.320 0.000 0.000 0.208 122 K C 1.303 177.906 176.600 0.005 0.000 1.048 122 K CA 1.703 57.975 56.287 -0.025 0.000 0.932 122 K CB -0.275 32.196 32.500 -0.048 0.000 0.715 122 K HN 0.351 nan 8.250 nan 0.000 0.437 123 D N -0.145 120.274 120.400 0.033 0.000 2.182 123 D HA -0.198 4.442 4.640 0.000 0.000 0.201 123 D C 1.733 178.080 176.300 0.079 0.000 0.986 123 D CA 1.035 55.063 54.000 0.046 0.000 0.847 123 D CB -0.307 40.522 40.800 0.049 0.000 0.942 123 D HN 0.348 nan 8.370 nan 0.000 0.467 124 Y N 1.314 121.612 120.300 -0.003 0.000 2.242 124 Y HA -0.096 4.455 4.550 0.000 0.000 0.291 124 Y C 2.059 177.975 175.900 0.025 0.000 1.137 124 Y CA 1.166 59.276 58.100 0.016 0.000 1.181 124 Y CB -0.304 38.171 38.460 0.025 0.000 0.989 124 Y HN -0.100 nan 8.280 nan 0.000 0.527 125 L N -0.157 121.045 121.223 -0.035 0.000 2.478 125 L HA -0.018 4.322 4.340 0.000 0.000 0.223 125 L C 2.650 179.527 176.870 0.011 0.000 1.140 125 L CA 0.593 55.378 54.840 -0.091 0.000 0.842 125 L CB -0.774 41.206 42.059 -0.131 0.000 0.953 125 L HN 0.326 nan 8.230 nan 0.000 0.452 126 A N 0.387 123.199 122.820 -0.013 0.000 1.986 126 A HA -0.229 4.092 4.320 0.000 0.000 0.220 126 A C 2.145 179.768 177.584 0.064 0.000 1.171 126 A CA 2.384 54.457 52.037 0.059 0.000 0.640 126 A CB -0.687 18.326 19.000 0.020 0.000 0.811 126 A HN 0.501 nan 8.150 nan 0.000 0.451 127 T N -4.066 110.475 114.554 -0.021 0.000 3.085 127 T HA 0.377 4.727 4.350 0.000 0.000 0.264 127 T C 0.414 175.064 174.700 -0.083 0.000 1.019 127 T CA -0.418 61.652 62.100 -0.050 0.000 0.910 127 T CB 0.038 68.864 68.868 -0.069 0.000 1.059 127 T HN 0.380 nan 8.240 nan 0.000 0.542 128 R N 2.087 122.547 120.500 -0.066 0.000 2.494 128 R HA 0.292 4.632 4.340 0.000 0.000 0.284 128 R C -2.163 174.139 176.300 0.003 0.000 1.525 128 R CA -1.810 54.242 56.100 -0.080 0.000 1.460 128 R CB 1.224 31.399 30.300 -0.209 0.000 1.134 128 R HN 0.107 nan 8.270 nan 0.000 0.592 129 P HA -0.158 nan 4.420 nan 0.000 0.220 129 P C -0.139 177.038 177.300 -0.205 0.000 1.148 129 P CA 1.191 64.016 63.100 -0.458 0.000 0.803 129 P CB 0.378 31.866 31.700 -0.353 0.000 0.782 130 N N -0.136 118.526 118.700 -0.063 0.000 2.273 130 N HA 0.145 4.886 4.740 0.000 0.000 0.231 130 N C 0.250 175.792 175.510 0.053 0.000 1.134 130 N CA 0.114 53.162 53.050 -0.004 0.000 0.856 130 N CB 0.961 39.441 38.487 -0.012 0.000 1.068 130 N HN 0.391 nan 8.380 nan 0.000 0.510 131 E N 0.483 120.742 120.200 0.099 0.000 2.281 131 E HA 0.474 4.824 4.350 0.000 0.000 0.262 131 E C -0.489 176.203 176.600 0.154 0.000 0.933 131 E CA -0.571 55.906 56.400 0.128 0.000 0.809 131 E CB 2.080 31.868 29.700 0.146 0.000 1.242 131 E HN -0.073 nan 8.360 nan 0.000 0.418 132 K N 0.227 120.708 120.400 0.136 0.000 2.480 132 K HA 0.637 4.957 4.320 0.000 0.000 0.258 132 K C -1.378 175.280 176.600 0.098 0.000 0.990 132 K CA -0.865 55.483 56.287 0.101 0.000 0.857 132 K CB 2.328 34.866 32.500 0.064 0.000 1.384 132 K HN 0.130 nan 8.250 nan 0.000 0.446 133 V N 1.906 121.849 119.914 0.049 0.000 2.656 133 V HA 0.357 4.477 4.120 0.000 0.000 0.307 133 V C -1.247 174.821 176.094 -0.043 0.000 1.051 133 V CA -0.963 61.336 62.300 -0.002 0.000 0.893 133 V CB 1.769 33.581 31.823 -0.018 0.000 0.999 133 V HN 0.523 nan 8.190 nan 0.000 0.426 134 L N 6.063 127.243 121.223 -0.073 0.000 2.280 134 L HA 0.702 5.042 4.340 0.000 0.000 0.287 134 L C -0.597 176.194 176.870 -0.132 0.000 1.023 134 L CA 0.117 54.907 54.840 -0.084 0.000 0.819 134 L CB 1.459 43.475 42.059 -0.072 0.000 1.212 134 L HN 0.450 nan 8.230 nan 0.000 0.420 135 V N 6.857 126.690 119.914 -0.134 0.000 2.459 135 V HA 0.529 4.650 4.120 0.000 0.000 0.295 135 V C -0.041 175.968 176.094 -0.141 0.000 1.029 135 V CA -0.408 61.788 62.300 -0.172 0.000 0.874 135 V CB 1.711 33.410 31.823 -0.207 0.000 0.985 135 V HN 0.609 nan 8.190 nan 0.000 0.438 136 I N 3.933 124.422 120.570 -0.135 0.000 2.468 136 I HA 0.646 4.816 4.170 0.000 0.000 0.285 136 I C 0.063 176.143 176.117 -0.062 0.000 1.039 136 I CA -0.589 60.661 61.300 -0.082 0.000 1.074 136 I CB 1.924 39.879 38.000 -0.075 0.000 1.228 136 I HN 0.657 nan 8.210 nan 0.000 0.436 137 A N 4.153 126.960 122.820 -0.021 0.000 2.260 137 A HA 0.748 5.068 4.320 0.000 0.000 0.314 137 A C -0.241 177.389 177.584 0.076 0.000 1.257 137 A CA -0.390 51.662 52.037 0.026 0.000 0.871 137 A CB 1.082 20.119 19.000 0.062 0.000 1.166 137 A HN 0.611 nan 8.150 nan 0.000 0.522 138 T N 1.980 116.586 114.554 0.087 0.000 2.971 138 T HA 0.602 4.952 4.350 0.000 0.000 0.304 138 T C -1.636 173.153 174.700 0.149 0.000 1.038 138 T CA -0.492 61.678 62.100 0.117 0.000 1.007 138 T CB 0.909 69.832 68.868 0.093 0.000 1.055 138 T HN 0.703 nan 8.240 nan 0.000 0.451 139 D N 1.519 122.021 120.400 0.170 0.000 2.639 139 D HA 0.443 5.083 4.640 0.000 0.000 0.271 139 D C -1.080 175.309 176.300 0.148 0.000 1.254 139 D CA -0.288 53.840 54.000 0.213 0.000 0.810 139 D CB 2.367 43.373 40.800 0.344 0.000 1.351 139 D HN 0.666 nan 8.370 nan 0.000 0.427 140 T N -1.797 112.852 114.554 0.159 0.000 2.985 140 T HA 0.677 5.027 4.350 0.000 0.000 0.315 140 T C -0.465 174.245 174.700 0.017 0.000 1.001 140 T CA -0.821 61.301 62.100 0.037 0.000 1.016 140 T CB 1.150 70.031 68.868 0.022 0.000 0.993 140 T HN 0.401 nan 8.240 nan 0.000 0.454 141 A N 4.438 127.120 122.820 -0.231 0.000 2.527 141 A HA 0.602 4.922 4.320 0.000 0.000 0.313 141 A C 0.373 177.913 177.584 -0.074 0.000 1.410 141 A CA -0.735 51.041 52.037 -0.435 0.000 1.060 141 A CB -0.087 18.409 19.000 -0.839 0.000 1.137 141 A HN 0.825 nan 8.150 nan 0.000 0.542 142 R N 2.170 122.702 120.500 0.053 0.000 2.360 142 R HA 0.428 4.768 4.340 0.000 0.000 0.318 142 R C -0.913 175.509 176.300 0.204 0.000 0.950 142 R CA -0.334 55.916 56.100 0.250 0.000 0.837 142 R CB 1.010 31.486 30.300 0.293 0.000 1.165 142 R HN 0.758 nan 8.270 nan 0.000 0.458 143 Y N 0.928 121.377 120.300 0.249 0.000 2.524 143 Y HA 0.310 4.860 4.550 0.000 0.000 0.270 143 Y C 1.182 176.855 175.900 -0.378 0.000 1.094 143 Y CA 0.553 58.693 58.100 0.067 0.000 1.276 143 Y CB 1.282 39.780 38.460 0.063 0.000 1.130 143 Y HN 0.866 nan 8.280 nan 0.000 0.536 144 G N 0.479 109.064 108.800 -0.358 0.000 2.697 144 G HA2 -0.096 3.864 3.960 0.000 0.000 0.684 144 G HA3 -0.096 3.864 3.960 0.000 0.000 0.684 144 G C -1.035 173.546 174.900 -0.532 0.000 1.274 144 G CA -1.111 43.529 45.100 -0.767 0.000 0.806 144 G HN 0.082 nan 8.290 nan 0.000 0.644 145 L N 1.597 122.449 121.223 -0.618 0.000 2.540 145 L HA 0.144 4.484 4.340 0.000 0.000 0.276 145 L C 1.353 178.098 176.870 -0.209 0.000 1.212 145 L CA 0.786 55.371 54.840 -0.425 0.000 0.893 145 L CB 0.140 41.974 42.059 -0.376 0.000 1.138 145 L HN 0.919 nan 8.230 nan 0.000 0.491 146 N N -0.621 118.002 118.700 -0.130 0.000 2.800 146 N HA -0.198 4.542 4.740 0.000 0.000 0.250 146 N C -0.093 175.377 175.510 -0.068 0.000 1.078 146 N CA 0.928 53.938 53.050 -0.068 0.000 0.804 146 N CB -0.940 37.517 38.487 -0.050 0.000 1.135 146 N HN 0.807 nan 8.380 nan 0.000 0.565 147 S N -1.736 113.906 115.700 -0.097 0.000 2.681 147 S HA 0.630 5.100 4.470 0.000 0.000 0.270 147 S C 1.691 176.241 174.600 -0.082 0.000 1.209 147 S CA -0.314 57.841 58.200 -0.074 0.000 0.988 147 S CB 1.608 64.766 63.200 -0.070 0.000 1.006 147 S HN 0.228 nan 8.310 nan 0.000 0.558 148 G N -0.195 108.558 108.800 -0.079 0.000 2.422 148 G HA2 0.138 4.099 3.960 0.000 0.000 0.218 148 G HA3 0.138 4.099 3.960 0.000 0.000 0.218 148 G C 1.082 175.841 174.900 -0.235 0.000 1.140 148 G CA 0.398 45.430 45.100 -0.113 0.000 0.775 148 G HN 1.000 nan 8.290 nan 0.000 0.545 149 G N -0.150 108.430 108.800 -0.367 0.000 3.088 149 G HA2 0.128 4.088 3.960 0.000 0.000 0.217 149 G HA3 0.128 4.088 3.960 0.000 0.000 0.217 149 G C 1.160 175.766 174.900 -0.490 0.000 1.159 149 G CA 0.694 45.342 45.100 -0.755 0.000 0.760 149 G HN 0.511 nan 8.290 nan 0.000 0.550 150 E N 1.339 121.411 120.200 -0.215 0.000 2.108 150 E HA -0.186 4.164 4.350 0.000 0.000 0.203 150 E C -0.291 176.194 176.600 -0.192 0.000 1.022 150 E CA 1.572 57.911 56.400 -0.101 0.000 0.823 150 E CB -0.379 29.256 29.700 -0.109 0.000 0.744 150 E HN 0.328 nan 8.360 nan 0.000 0.456 151 P HA -0.133 nan 4.420 nan 0.000 0.221 151 P C 0.930 177.978 177.300 -0.420 0.000 1.145 151 P CA 2.023 64.749 63.100 -0.623 0.000 0.795 151 P CB -0.138 30.896 31.700 -1.110 0.000 0.775 152 T N -5.785 108.598 114.554 -0.284 0.000 3.105 152 T HA 0.158 4.508 4.350 0.000 0.000 0.253 152 T C 0.708 175.432 174.700 0.040 0.000 1.047 152 T CA -0.304 61.722 62.100 -0.124 0.000 0.944 152 T CB -0.540 68.274 68.868 -0.090 0.000 1.016 152 T HN 0.094 nan 8.240 nan 0.000 0.544 153 Q N 0.566 120.405 119.800 0.065 0.000 2.524 153 Q HA 0.539 4.880 4.340 0.000 0.000 0.246 153 Q C 0.354 176.362 176.000 0.014 0.000 1.063 153 Q CA 0.336 56.210 55.803 0.118 0.000 0.945 153 Q CB 0.617 29.460 28.738 0.175 0.000 1.292 153 Q HN 0.655 nan 8.270 nan 0.000 0.518 154 G N -1.047 107.741 108.800 -0.018 0.000 2.451 154 G HA2 0.613 4.574 3.960 0.000 0.000 0.292 154 G HA3 0.613 4.574 3.960 0.000 0.000 0.292 154 G C -2.098 172.763 174.900 -0.066 0.000 1.427 154 G CA -0.120 44.954 45.100 -0.043 0.000 0.792 154 G HN 0.702 nan 8.290 nan 0.000 0.498 155 A N -1.293 121.503 122.820 -0.040 0.000 2.566 155 A HA 1.141 5.461 4.320 0.000 0.000 0.297 155 A C -0.022 177.574 177.584 0.020 0.000 1.059 155 A CA 0.425 52.448 52.037 -0.023 0.000 0.691 155 A CB 1.521 20.493 19.000 -0.047 0.000 1.282 155 A HN 2.698 nan 8.150 nan 0.000 0.401 156 G N -0.951 107.893 108.800 0.072 0.000 2.324 156 G HA2 0.793 4.754 3.960 0.000 0.000 0.293 156 G HA3 0.793 4.754 3.960 0.000 0.000 0.293 156 G C -0.899 174.105 174.900 0.173 0.000 1.297 156 G CA 0.326 45.502 45.100 0.127 0.000 0.853 156 G HN 2.413 nan 8.290 nan 0.000 0.535 157 A N -1.343 121.614 122.820 0.229 0.000 2.572 157 A HA 0.892 5.212 4.320 0.000 0.000 0.295 157 A C -1.304 176.422 177.584 0.237 0.000 1.072 157 A CA -0.486 51.675 52.037 0.206 0.000 0.691 157 A CB 1.999 21.113 19.000 0.190 0.000 1.291 157 A HN 1.813 nan 8.150 nan 0.000 0.404 158 V N 0.621 120.642 119.914 0.179 0.000 2.588 158 V HA 0.780 4.900 4.120 0.000 0.000 0.304 158 V C 0.233 176.390 176.094 0.104 0.000 1.042 158 V CA -0.187 62.225 62.300 0.187 0.000 0.877 158 V CB 1.562 33.494 31.823 0.181 0.000 0.996 158 V HN 1.527 nan 8.190 nan 0.000 0.425 159 A N 6.052 128.936 122.820 0.107 0.000 2.342 159 A HA 0.994 5.314 4.320 0.000 0.000 0.323 159 A C -0.703 176.902 177.584 0.035 0.000 1.125 159 A CA -0.601 51.461 52.037 0.042 0.000 0.785 159 A CB 1.352 20.378 19.000 0.043 0.000 1.221 159 A HN 0.818 nan 8.150 nan 0.000 0.463 160 M N 2.036 121.623 119.600 -0.022 0.000 2.386 160 M HA 0.407 4.887 4.480 0.000 0.000 0.293 160 M C -1.330 174.949 176.300 -0.034 0.000 1.120 160 M CA -0.656 54.630 55.300 -0.024 0.000 0.909 160 M CB 2.472 35.021 32.600 -0.085 0.000 1.661 160 M HN 0.306 nan 8.290 nan 0.000 0.452 161 V N 4.556 124.465 119.914 -0.009 0.000 2.347 161 V HA 0.419 4.539 4.120 0.000 0.000 0.280 161 V C -0.323 175.762 176.094 -0.015 0.000 1.021 161 V CA -0.693 61.600 62.300 -0.011 0.000 0.847 161 V CB 1.358 33.185 31.823 0.008 0.000 0.990 161 V HN 0.588 nan 8.190 nan 0.000 0.444 162 I N 4.601 125.154 120.570 -0.028 0.000 2.365 162 I HA 0.803 4.973 4.170 0.000 0.000 0.291 162 I C 0.443 176.546 176.117 -0.024 0.000 1.004 162 I CA 0.025 61.305 61.300 -0.034 0.000 1.311 162 I CB 0.993 38.963 38.000 -0.050 0.000 1.401 162 I HN 0.737 nan 8.210 nan 0.000 0.491 163 A N 6.037 128.834 122.820 -0.039 0.000 2.588 163 A HA 0.561 4.881 4.320 0.000 0.000 0.290 163 A C -0.671 176.868 177.584 -0.075 0.000 1.136 163 A CA -0.672 51.348 52.037 -0.028 0.000 0.681 163 A CB 1.205 20.223 19.000 0.029 0.000 1.282 163 A HN 0.682 nan 8.150 nan 0.000 0.421 164 H N 1.497 120.572 119.070 0.010 0.000 2.690 164 H HA 0.159 4.715 4.556 0.000 0.000 0.365 164 H C -0.100 175.229 175.328 0.002 0.000 1.142 164 H CA 1.014 57.065 56.048 0.006 0.000 1.417 164 H CB 0.504 30.267 29.762 0.002 0.000 1.446 164 H HN 0.721 nan 8.280 nan 0.000 0.599 165 N N 0.815 119.588 118.700 0.121 0.000 2.688 165 N HA -0.128 4.612 4.740 0.000 0.000 0.258 165 N C -2.442 173.083 175.510 0.024 0.000 1.016 165 N CA 0.146 53.235 53.050 0.064 0.000 0.747 165 N CB -1.113 37.411 38.487 0.061 0.000 0.895 165 N HN 0.496 nan 8.380 nan 0.000 0.543 166 P HA 0.066 nan 4.420 nan 0.000 0.266 166 P C 0.491 177.766 177.300 -0.041 0.000 1.195 166 P CA -0.036 63.056 63.100 -0.015 0.000 0.768 166 P CB 0.824 32.522 31.700 -0.003 0.000 0.838 167 S N 1.773 117.405 115.700 -0.114 0.000 2.470 167 S HA 0.049 4.519 4.470 0.000 0.000 0.225 167 S C 1.680 176.257 174.600 -0.039 0.000 1.006 167 S CA 0.563 58.614 58.200 -0.249 0.000 0.934 167 S CB -0.301 62.448 63.200 -0.751 0.000 0.778 167 S HN 0.477 nan 8.310 nan 0.000 0.517 168 I N -0.581 120.010 120.570 0.035 0.000 3.518 168 I HA 0.303 4.474 4.170 0.000 0.000 0.260 168 I C -0.161 175.977 176.117 0.034 0.000 1.148 168 I CA 0.434 61.805 61.300 0.120 0.000 1.440 168 I CB 0.383 38.470 38.000 0.145 0.000 1.485 168 I HN 0.028 nan 8.210 nan 0.000 0.456 169 L N 1.135 122.374 121.223 0.026 0.000 2.410 169 L HA 0.632 4.972 4.340 0.000 0.000 0.270 169 L C -0.765 176.126 176.870 0.034 0.000 0.983 169 L CA -0.678 54.171 54.840 0.015 0.000 0.822 169 L CB 2.241 44.317 42.059 0.029 0.000 1.285 169 L HN 0.078 nan 8.230 nan 0.000 0.409 170 A N 4.759 127.602 122.820 0.038 0.000 2.274 170 A HA 0.671 4.991 4.320 0.000 0.000 0.309 170 A C -0.554 177.073 177.584 0.072 0.000 1.226 170 A CA -0.435 51.628 52.037 0.045 0.000 0.853 170 A CB 0.383 19.410 19.000 0.045 0.000 1.146 170 A HN 0.662 nan 8.150 nan 0.000 0.518 171 L N 3.598 124.862 121.223 0.068 0.000 2.319 171 L HA 0.198 4.538 4.340 0.000 0.000 0.280 171 L C 0.188 177.120 176.870 0.104 0.000 1.099 171 L CA -0.621 54.279 54.840 0.101 0.000 0.828 171 L CB 0.395 42.480 42.059 0.043 0.000 1.150 171 L HN 0.674 nan 8.230 nan 0.000 0.442 172 N N 1.659 120.456 118.700 0.162 0.000 2.408 172 N HA 0.204 4.944 4.740 0.000 0.000 0.260 172 N C 0.293 175.893 175.510 0.150 0.000 1.242 172 N CA -0.161 52.983 53.050 0.157 0.000 0.959 172 N CB 0.765 39.375 38.487 0.206 0.000 1.201 172 N HN 0.631 nan 8.380 nan 0.000 0.511 173 E N 0.307 120.584 120.200 0.128 0.000 2.280 173 E HA 0.168 4.518 4.350 0.000 0.000 0.279 173 E C -0.478 176.208 176.600 0.142 0.000 1.325 173 E CA -0.634 55.833 56.400 0.110 0.000 1.486 173 E CB -0.933 28.811 29.700 0.073 0.000 1.466 173 E HN 0.580 nan 8.360 nan 0.000 0.473 174 D N -1.532 119.006 120.400 0.229 0.000 2.594 174 D HA 0.329 4.969 4.640 0.000 0.000 0.256 174 D C 0.577 177.143 176.300 0.442 0.000 1.393 174 D CA 0.297 54.468 54.000 0.284 0.000 0.797 174 D CB -0.113 40.895 40.800 0.347 0.000 1.110 174 D HN 0.457 nan 8.370 nan 0.000 0.495 175 A N 0.236 123.271 122.820 0.358 0.000 2.425 175 A HA 0.542 4.862 4.320 0.000 0.000 0.249 175 A C -0.152 177.644 177.584 0.354 0.000 1.084 175 A CA -0.423 51.853 52.037 0.400 0.000 0.781 175 A CB 0.960 20.098 19.000 0.229 0.000 1.019 175 A HN 0.416 nan 8.150 nan 0.000 0.490 176 V N 1.994 122.165 119.914 0.428 0.000 2.623 176 V HA 0.694 4.814 4.120 0.000 0.000 0.304 176 V C 0.053 176.352 176.094 0.342 0.000 1.054 176 V CA 0.184 62.686 62.300 0.336 0.000 0.882 176 V CB 1.393 33.414 31.823 0.331 0.000 1.002 176 V HN 1.582 nan 8.190 nan 0.000 0.424 177 A N 5.673 128.649 122.820 0.259 0.000 2.299 177 A HA 0.921 5.241 4.320 0.000 0.000 0.332 177 A C -1.615 176.118 177.584 0.248 0.000 1.131 177 A CA -0.592 51.581 52.037 0.227 0.000 0.844 177 A CB 1.502 20.588 19.000 0.143 0.000 1.251 177 A HN 1.457 nan 8.150 nan 0.000 0.486 178 Y N 0.199 120.528 120.300 0.048 0.000 2.361 178 Y HA 0.532 5.082 4.550 0.000 0.000 0.328 178 Y C -0.628 175.256 175.900 -0.025 0.000 1.044 178 Y CA -0.224 57.899 58.100 0.039 0.000 1.085 178 Y CB 1.850 40.367 38.460 0.096 0.000 1.194 178 Y HN 0.625 nan 8.280 nan 0.000 0.438 179 T N 4.917 119.132 114.554 -0.566 0.000 2.823 179 T HA 0.765 5.115 4.350 0.000 0.000 0.279 179 T C -0.804 173.507 174.700 -0.649 0.000 0.998 179 T CA -0.146 61.654 62.100 -0.499 0.000 0.994 179 T CB 1.375 70.070 68.868 -0.290 0.000 0.960 179 T HN 0.748 nan 8.240 nan 0.000 0.448 180 E N 1.682 121.621 120.200 -0.435 0.000 2.307 180 E HA 0.375 4.725 4.350 0.000 0.000 0.280 180 E C -1.269 175.222 176.600 -0.182 0.000 0.900 180 E CA -0.913 55.312 56.400 -0.293 0.000 0.790 180 E CB 1.005 30.576 29.700 -0.216 0.000 1.261 180 E HN 0.677 nan 8.360 nan 0.000 0.405 181 D N 1.471 121.776 120.400 -0.158 0.000 2.401 181 D HA 0.355 4.995 4.640 0.000 0.000 0.254 181 D C -0.614 175.591 176.300 -0.159 0.000 1.192 181 D CA 0.550 54.442 54.000 -0.179 0.000 0.885 181 D CB 1.256 41.975 40.800 -0.136 0.000 1.147 181 D HN 0.568 nan 8.370 nan 0.000 0.478 182 V N 5.433 125.196 119.914 -0.252 0.000 3.000 182 V HA 0.262 4.382 4.120 0.000 0.000 0.300 182 V C -1.703 174.180 176.094 -0.352 0.000 1.251 182 V CA -0.741 61.460 62.300 -0.165 0.000 0.972 182 V CB 1.815 33.634 31.823 -0.007 0.000 1.065 182 V HN 0.432 nan 8.190 nan 0.000 0.431 183 Y N 5.396 125.622 120.300 -0.123 0.000 2.849 183 Y HA 0.324 4.874 4.550 0.000 0.000 0.356 183 Y C 1.351 177.303 175.900 0.086 0.000 1.236 183 Y CA -0.286 57.650 58.100 -0.273 0.000 1.508 183 Y CB 0.447 38.456 38.460 -0.751 0.000 1.619 183 Y HN 0.845 nan 8.280 nan 0.000 0.513 184 D N 0.266 120.858 120.400 0.319 0.000 2.240 184 D HA -0.048 4.592 4.640 0.000 0.000 0.206 184 D C 0.083 176.791 176.300 0.680 0.000 0.963 184 D CA 0.562 54.834 54.000 0.453 0.000 0.863 184 D CB 0.388 41.417 40.800 0.383 0.000 0.973 184 D HN 0.242 nan 8.370 nan 0.000 0.501 185 F N 0.364 120.633 119.950 0.532 0.000 2.623 185 F HA 0.454 4.981 4.527 0.000 0.000 0.323 185 F C -2.152 173.996 175.800 0.579 0.000 1.158 185 F CA -1.149 57.163 58.000 0.520 0.000 1.030 185 F CB 1.000 40.221 39.000 0.369 0.000 1.280 185 F HN 0.059 nan 8.300 nan 0.000 0.474 186 W N 5.204 126.392 121.300 -0.186 0.000 2.989 186 W HA 0.743 5.403 4.660 0.000 0.000 0.344 186 W C -2.057 174.285 176.519 -0.295 0.000 1.233 186 W CA -1.311 55.959 57.345 -0.126 0.000 1.187 186 W CB 1.290 30.806 29.460 0.093 0.000 1.443 186 W HN 0.784 nan 8.180 nan 0.000 0.573 187 R N 2.523 122.928 120.500 -0.159 0.000 2.797 187 R HA 0.383 4.723 4.340 0.000 0.000 0.274 187 R C -2.785 173.424 176.300 -0.151 0.000 1.652 187 R CA -1.262 54.658 56.100 -0.300 0.000 1.175 187 R CB 1.110 31.277 30.300 -0.222 0.000 1.283 187 R HN 0.267 nan 8.270 nan 0.000 0.513 188 P HA 0.017 nan 4.420 nan 0.000 0.268 188 P C -0.546 176.730 177.300 -0.039 0.000 1.208 188 P CA 0.089 63.114 63.100 -0.125 0.000 0.777 188 P CB 0.667 32.203 31.700 -0.274 0.000 0.875 189 T N 1.733 116.310 114.554 0.037 0.000 2.934 189 T HA 0.318 4.668 4.350 0.000 0.000 0.306 189 T C 1.389 176.157 174.700 0.115 0.000 1.042 189 T CA 1.406 63.542 62.100 0.060 0.000 1.145 189 T CB -0.082 68.816 68.868 0.050 0.000 0.982 189 T HN 0.816 nan 8.240 nan 0.000 0.544 190 G N 2.234 111.089 108.800 0.092 0.000 2.254 190 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 190 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 190 G C 0.036 174.971 174.900 0.059 0.000 1.003 190 G CA -0.410 44.738 45.100 0.079 0.000 0.622 190 G HN 0.828 nan 8.290 nan 0.000 0.507 191 H N 1.134 120.158 119.070 -0.078 0.000 2.620 191 H HA 0.342 4.898 4.556 0.000 0.000 0.313 191 H C 1.100 176.322 175.328 -0.177 0.000 1.075 191 H CA 0.091 56.068 56.048 -0.120 0.000 1.397 191 H CB 1.352 31.040 29.762 -0.123 0.000 1.446 191 H HN 0.205 nan 8.280 nan 0.000 0.493 192 K N 2.768 123.027 120.400 -0.234 0.000 2.103 192 K HA -0.056 4.265 4.320 0.000 0.000 0.204 192 K C -0.279 176.028 176.600 -0.488 0.000 1.052 192 K CA 1.207 57.208 56.287 -0.477 0.000 0.945 192 K CB 0.288 32.261 32.500 -0.879 0.000 0.722 192 K HN 0.395 nan 8.250 nan 0.000 0.443 193 Y N 0.155 120.491 120.300 0.061 0.000 2.524 193 Y HA 0.312 4.863 4.550 0.000 0.000 0.344 193 Y C -2.276 173.588 175.900 -0.061 0.000 1.012 193 Y CA -3.780 54.341 58.100 0.035 0.000 1.068 193 Y CB 0.520 39.040 38.460 0.101 0.000 1.249 193 Y HN -0.084 nan 8.280 nan 0.000 0.468 194 P HA 0.208 nan 4.420 nan 0.000 0.274 194 P C -0.995 176.114 177.300 -0.319 0.000 1.246 194 P CA -0.199 62.671 63.100 -0.383 0.000 0.795 194 P CB 1.287 32.470 31.700 -0.861 0.000 1.006 195 L N 0.911 121.740 121.223 -0.657 0.000 2.282 195 L HA 0.446 4.786 4.340 0.000 0.000 0.288 195 L C 0.154 176.746 176.870 -0.464 0.000 1.033 195 L CA -0.808 53.631 54.840 -0.668 0.000 0.807 195 L CB 1.587 42.814 42.059 -1.387 0.000 1.209 195 L HN 0.117 nan 8.230 nan 0.000 0.423 196 V N 1.179 121.045 119.914 -0.080 0.000 3.046 196 V HA 0.448 4.568 4.120 0.000 0.000 0.316 196 V C -0.733 175.501 176.094 0.234 0.000 1.104 196 V CA -0.630 61.788 62.300 0.195 0.000 1.006 196 V CB 2.432 34.429 31.823 0.291 0.000 1.058 196 V HN 0.682 nan 8.190 nan 0.000 0.440 197 D N 0.855 121.446 120.400 0.319 0.000 2.552 197 D HA 0.270 4.911 4.640 0.000 0.000 0.285 197 D C 1.203 177.642 176.300 0.233 0.000 1.206 197 D CA 0.388 54.549 54.000 0.268 0.000 0.826 197 D CB 1.163 42.156 40.800 0.322 0.000 1.179 197 D HN 0.641 nan 8.370 nan 0.000 0.508 198 G N 1.878 110.787 108.800 0.182 0.000 2.783 198 G HA2 -0.422 3.538 3.960 0.000 0.000 0.225 198 G HA3 -0.422 3.538 3.960 0.000 0.000 0.225 198 G C 1.480 176.471 174.900 0.152 0.000 1.191 198 G CA 1.781 46.972 45.100 0.151 0.000 0.774 198 G HN 0.543 nan 8.290 nan 0.000 0.632 199 A N 0.067 122.962 122.820 0.125 0.000 1.865 199 A HA 0.005 4.325 4.320 0.000 0.000 0.217 199 A C 2.486 180.149 177.584 0.131 0.000 1.191 199 A CA 2.065 54.168 52.037 0.111 0.000 0.623 199 A CB -0.611 18.443 19.000 0.091 0.000 0.826 199 A HN 0.560 nan 8.150 nan 0.000 0.444 200 L N 0.780 122.096 121.223 0.155 0.000 2.046 200 L HA -0.167 4.174 4.340 0.000 0.000 0.208 200 L C 2.893 179.884 176.870 0.202 0.000 1.077 200 L CA 2.644 57.586 54.840 0.170 0.000 0.747 200 L CB -0.542 41.632 42.059 0.192 0.000 0.896 200 L HN 0.567 nan 8.230 nan 0.000 0.432 201 S N -0.816 115.031 115.700 0.245 0.000 2.400 201 S HA -0.216 4.254 4.470 0.000 0.000 0.232 201 S C 2.222 176.962 174.600 0.234 0.000 1.025 201 S CA 1.457 59.832 58.200 0.292 0.000 0.993 201 S CB -0.755 62.653 63.200 0.346 0.000 0.808 201 S HN 0.498 nan 8.310 nan 0.000 0.478 202 K N 1.545 122.048 120.400 0.172 0.000 2.031 202 K HA -0.026 4.294 4.320 0.000 0.000 0.205 202 K C 1.877 178.540 176.600 0.104 0.000 1.049 202 K CA 1.607 57.958 56.287 0.106 0.000 0.939 202 K CB -1.744 30.808 32.500 0.088 0.000 0.717 202 K HN 0.648 nan 8.250 nan 0.000 0.438 203 D N -0.356 120.108 120.400 0.106 0.000 2.178 203 D HA 0.070 4.710 4.640 0.000 0.000 0.202 203 D C 2.454 178.819 176.300 0.108 0.000 0.974 203 D CA 0.965 55.018 54.000 0.088 0.000 0.841 203 D CB -0.247 40.601 40.800 0.081 0.000 0.953 203 D HN 0.707 nan 8.370 nan 0.000 0.478 204 A N -0.151 122.762 122.820 0.154 0.000 1.902 204 A HA -0.127 4.193 4.320 0.000 0.000 0.217 204 A C 2.030 179.684 177.584 0.117 0.000 1.181 204 A CA 1.483 53.635 52.037 0.192 0.000 0.623 204 A CB -0.952 18.217 19.000 0.282 0.000 0.818 204 A HN 0.519 nan 8.150 nan 0.000 0.443 205 Y N 0.580 120.775 120.300 -0.176 0.000 2.097 205 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 205 Y C 2.048 177.793 175.900 -0.258 0.000 1.152 205 Y CA 2.018 59.757 58.100 -0.601 0.000 1.136 205 Y CB -0.294 37.892 38.460 -0.458 0.000 0.975 205 Y HN 0.267 nan 8.280 nan 0.000 0.498 206 I N -0.071 120.583 120.570 0.140 0.000 2.315 206 I HA -0.286 3.885 4.170 0.000 0.000 0.248 206 I C 2.697 178.787 176.117 -0.045 0.000 1.117 206 I CA 1.546 62.875 61.300 0.047 0.000 1.404 206 I CB -0.457 37.547 38.000 0.006 0.000 1.071 206 I HN 0.181 nan 8.210 nan 0.000 0.419 207 R N 0.509 121.011 120.500 0.004 0.000 2.075 207 R HA -0.182 4.158 4.340 0.000 0.000 0.232 207 R C 2.492 178.804 176.300 0.021 0.000 1.126 207 R CA 1.828 57.933 56.100 0.008 0.000 0.963 207 R CB -0.237 30.108 30.300 0.074 0.000 0.858 207 R HN 0.182 nan 8.270 nan 0.000 0.435 208 S N -0.204 115.573 115.700 0.128 0.000 2.382 208 S HA -0.171 4.300 4.470 0.000 0.000 0.228 208 S C 1.658 176.346 174.600 0.147 0.000 1.027 208 S CA 1.203 59.585 58.200 0.304 0.000 0.991 208 S CB -0.391 63.131 63.200 0.537 0.000 0.823 208 S HN 0.512 nan 8.310 nan 0.000 0.469 209 F N 1.432 121.121 119.950 -0.436 0.000 2.113 209 F HA -0.164 4.363 4.527 0.000 0.000 0.297 209 F C 2.569 178.023 175.800 -0.576 0.000 1.103 209 F CA 1.363 58.671 58.000 -1.154 0.000 1.248 209 F CB -0.142 38.110 39.000 -1.247 0.000 0.999 209 F HN 0.328 nan 8.300 nan 0.000 0.475 210 Q N -0.251 119.426 119.800 -0.205 0.000 2.079 210 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 210 Q C 2.114 178.022 176.000 -0.154 0.000 0.974 210 Q CA 1.177 56.861 55.803 -0.198 0.000 0.840 210 Q CB -0.224 28.395 28.738 -0.198 0.000 0.898 210 Q HN 0.438 nan 8.270 nan 0.000 0.430 211 Q N 0.181 119.836 119.800 -0.241 0.000 2.079 211 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 211 Q C 2.210 178.044 176.000 -0.276 0.000 0.974 211 Q CA 1.247 56.793 55.803 -0.428 0.000 0.840 211 Q CB -0.186 27.909 28.738 -1.073 0.000 0.898 211 Q HN 0.256 nan 8.270 nan 0.000 0.430 212 S N 0.618 116.275 115.700 -0.073 0.000 2.355 212 S HA -0.111 4.359 4.470 0.000 0.000 0.222 212 S C 1.352 176.019 174.600 0.110 0.000 1.031 212 S CA 0.800 59.096 58.200 0.161 0.000 0.993 212 S CB -0.410 63.062 63.200 0.453 0.000 0.859 212 S HN 0.585 nan 8.310 nan 0.000 0.453 213 W N 2.970 124.168 121.300 -0.170 0.000 2.358 213 W HA -0.162 4.499 4.660 0.001 0.000 0.303 213 W C 1.420 177.806 176.519 -0.221 0.000 1.208 213 W CA 1.187 58.283 57.345 -0.414 0.000 1.274 213 W CB -0.494 28.667 29.460 -0.498 0.000 1.138 213 W HN 0.270 nan 8.180 nan 0.000 0.515 214 N N 1.137 119.585 118.700 -0.420 0.000 2.069 214 N HA -0.241 4.500 4.740 0.000 0.000 0.191 214 N C 1.515 176.803 175.510 -0.371 0.000 1.031 214 N CA 2.218 54.992 53.050 -0.459 0.000 0.852 214 N CB -0.923 37.416 38.487 -0.247 0.000 1.018 214 N HN 0.221 nan 8.380 nan 0.000 0.423 215 E N 0.117 120.188 120.200 -0.216 0.000 2.106 215 E HA -0.163 4.187 4.350 0.000 0.000 0.192 215 E C 1.919 178.452 176.600 -0.113 0.000 0.984 215 E CA 0.878 57.205 56.400 -0.122 0.000 0.806 215 E CB -0.452 29.233 29.700 -0.024 0.000 0.750 215 E HN 0.487 nan 8.360 nan 0.000 0.458 216 Y N 0.272 120.431 120.300 -0.236 0.000 2.163 216 Y HA -0.102 4.449 4.550 0.000 0.000 0.288 216 Y C 2.077 177.773 175.900 -0.339 0.000 1.136 216 Y CA 1.965 59.961 58.100 -0.173 0.000 1.147 216 Y CB -0.738 37.688 38.460 -0.057 0.000 0.987 216 Y HN 0.098 nan 8.280 nan 0.000 0.509 217 A N 0.604 123.107 122.820 -0.529 0.000 1.902 217 A HA -0.222 4.098 4.320 0.000 0.000 0.217 217 A C 2.331 179.692 177.584 -0.372 0.000 1.181 217 A CA 1.982 53.646 52.037 -0.622 0.000 0.623 217 A CB -0.800 17.561 19.000 -1.065 0.000 0.818 217 A HN 0.548 nan 8.150 nan 0.000 0.443 218 K N -0.493 119.714 120.400 -0.323 0.000 2.025 218 K HA -0.133 4.187 4.320 0.000 0.000 0.207 218 K C 2.288 178.780 176.600 -0.181 0.000 1.049 218 K CA 1.333 57.494 56.287 -0.210 0.000 0.933 218 K CB -0.191 32.206 32.500 -0.171 0.000 0.714 218 K HN 0.433 nan 8.250 nan 0.000 0.438 219 R N -0.172 120.208 120.500 -0.200 0.000 2.075 219 R HA -0.058 4.282 4.340 0.000 0.000 0.232 219 R C 2.209 178.384 176.300 -0.207 0.000 1.126 219 R CA 1.174 57.170 56.100 -0.172 0.000 0.963 219 R CB -0.018 30.194 30.300 -0.146 0.000 0.858 219 R HN 0.272 nan 8.270 nan 0.000 0.435 220 Q N -0.718 118.882 119.800 -0.333 0.000 2.424 220 Q HA 0.103 4.443 4.340 0.000 0.000 0.204 220 Q C 0.895 176.790 176.000 -0.174 0.000 0.933 220 Q CA 0.756 56.380 55.803 -0.299 0.000 0.929 220 Q CB 0.751 29.172 28.738 -0.530 0.000 1.037 220 Q HN 0.531 nan 8.270 nan 0.000 0.511 221 G N 1.803 110.505 108.800 -0.163 0.000 2.273 221 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 221 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 221 G C -0.099 174.767 174.900 -0.056 0.000 1.047 221 G CA 0.640 45.681 45.100 -0.098 0.000 0.869 221 G HN 0.238 nan 8.290 nan 0.000 0.502 222 K N -0.606 119.767 120.400 -0.046 0.000 2.306 222 K HA 0.807 5.127 4.320 0.000 0.000 0.236 222 K C 0.214 176.916 176.600 0.170 0.000 1.013 222 K CA -0.148 56.187 56.287 0.081 0.000 0.857 222 K CB 1.911 34.529 32.500 0.196 0.000 1.214 222 K HN 0.533 nan 8.250 nan 0.000 0.449 223 S N -0.595 115.296 115.700 0.317 0.000 2.618 223 S HA 0.319 4.790 4.470 0.000 0.000 0.277 223 S C 0.892 175.853 174.600 0.602 0.000 1.138 223 S CA -0.892 57.587 58.200 0.465 0.000 0.844 223 S CB 0.682 64.028 63.200 0.244 0.000 1.127 223 S HN 0.575 nan 8.310 nan 0.000 0.474 224 L N 0.873 122.413 121.223 0.528 0.000 2.129 224 L HA -0.121 4.219 4.340 0.000 0.000 0.212 224 L C 2.927 179.970 176.870 0.290 0.000 1.087 224 L CA 1.717 56.742 54.840 0.308 0.000 0.757 224 L CB -0.958 41.097 42.059 -0.007 0.000 0.896 224 L HN 0.952 nan 8.230 nan 0.000 0.434 225 A N -0.501 122.437 122.820 0.196 0.000 2.125 225 A HA -0.197 4.123 4.320 0.000 0.000 0.219 225 A C 1.707 179.343 177.584 0.087 0.000 1.156 225 A CA 1.630 53.739 52.037 0.119 0.000 0.671 225 A CB -0.375 18.675 19.000 0.084 0.000 0.794 225 A HN 0.410 nan 8.150 nan 0.000 0.459 226 D N -1.452 118.986 120.400 0.063 0.000 2.340 226 D HA 0.116 4.756 4.640 0.000 0.000 0.220 226 D C -0.547 175.581 176.300 -0.286 0.000 1.039 226 D CA 0.359 54.280 54.000 -0.131 0.000 0.866 226 D CB 0.027 40.689 40.800 -0.230 0.000 0.913 226 D HN 0.422 nan 8.370 nan 0.000 0.523 227 F N 0.142 120.160 119.950 0.115 0.000 2.436 227 F HA 0.407 4.934 4.527 0.000 0.000 0.340 227 F C 1.311 177.141 175.800 0.050 0.000 1.113 227 F CA -0.923 57.131 58.000 0.091 0.000 1.022 227 F CB 1.761 40.819 39.000 0.096 0.000 1.128 227 F HN -0.227 nan 8.300 nan 0.000 0.466 228 A N 1.844 124.786 122.820 0.203 0.000 2.014 228 A HA 0.200 4.520 4.320 0.000 0.000 0.218 228 A C 0.797 178.448 177.584 0.112 0.000 1.163 228 A CA 1.277 53.385 52.037 0.119 0.000 0.652 228 A CB -0.104 18.943 19.000 0.079 0.000 0.808 228 A HN 0.584 nan 8.150 nan 0.000 0.449 229 S N -2.247 113.537 115.700 0.141 0.000 2.586 229 S HA 0.549 5.019 4.470 0.000 0.000 0.277 229 S C -1.618 172.998 174.600 0.028 0.000 1.131 229 S CA -0.735 57.506 58.200 0.068 0.000 0.848 229 S CB 0.327 63.534 63.200 0.012 0.000 1.091 229 S HN 0.273 nan 8.310 nan 0.000 0.453 230 L N 1.904 123.122 121.223 -0.009 0.000 2.330 230 L HA 0.777 5.118 4.340 0.000 0.000 0.271 230 L C -0.553 176.245 176.870 -0.121 0.000 1.013 230 L CA -0.868 53.945 54.840 -0.044 0.000 0.816 230 L CB 1.863 43.990 42.059 0.113 0.000 1.287 230 L HN 0.768 nan 8.230 nan 0.000 0.435 231 C N 3.020 122.209 119.300 -0.184 0.000 2.551 231 C HA 0.769 5.229 4.460 0.000 0.000 0.332 231 C C -0.722 174.121 174.990 -0.246 0.000 1.139 231 C CA -0.654 58.155 59.018 -0.348 0.000 1.328 231 C CB 0.449 28.004 27.740 -0.309 0.000 1.903 231 C HN 0.638 nan 8.230 nan 0.000 0.459 232 F N 2.212 122.117 119.950 -0.075 0.000 2.664 232 F HA 0.597 5.124 4.527 0.000 0.000 0.317 232 F C -0.275 175.524 175.800 -0.001 0.000 1.108 232 F CA -1.215 56.751 58.000 -0.057 0.000 0.957 232 F CB 0.236 39.246 39.000 0.018 0.000 1.365 232 F HN 0.690 nan 8.300 nan 0.000 0.475 233 H N 0.428 119.631 119.070 0.223 0.000 3.034 233 H HA 0.456 5.013 4.556 0.000 0.000 0.324 233 H C -1.100 174.398 175.328 0.284 0.000 1.015 233 H CA -0.031 56.121 56.048 0.172 0.000 1.429 233 H CB 0.680 30.561 29.762 0.197 0.000 1.429 233 H HN 0.533 nan 8.280 nan 0.000 0.585 234 V N 9.606 129.223 119.914 -0.496 0.000 2.266 234 V HA 0.162 4.282 4.120 0.000 0.000 0.271 234 V C -1.525 174.282 176.094 -0.479 0.000 1.032 234 V CA -1.071 60.990 62.300 -0.399 0.000 0.806 234 V CB 1.230 32.910 31.823 -0.238 0.000 1.052 234 V HN 0.868 nan 8.190 nan 0.000 0.449 235 P HA -0.020 nan 4.420 nan 0.000 0.221 235 P C -0.041 177.332 177.300 0.122 0.000 1.150 235 P CA 1.215 64.254 63.100 -0.101 0.000 0.800 235 P CB 0.205 31.913 31.700 0.012 0.000 0.787 236 F N -4.503 115.368 119.950 -0.132 0.000 2.704 236 F HA 0.335 4.862 4.527 0.000 0.000 0.312 236 F C 1.097 176.852 175.800 -0.075 0.000 1.108 236 F CA -0.604 57.328 58.000 -0.113 0.000 1.005 236 F CB -0.707 38.227 39.000 -0.110 0.000 1.277 236 F HN -0.317 nan 8.300 nan 0.000 0.445 237 T N -1.660 112.908 114.554 0.024 0.000 2.721 237 T HA -0.198 4.152 4.350 0.000 0.000 0.268 237 T C 1.510 176.274 174.700 0.106 0.000 1.038 237 T CA 1.778 63.894 62.100 0.027 0.000 1.145 237 T CB -0.278 68.574 68.868 -0.026 0.000 0.858 237 T HN 0.612 nan 8.240 nan 0.000 0.459 238 K N 0.313 120.798 120.400 0.142 0.000 2.148 238 K HA 0.094 4.414 4.320 0.000 0.000 0.204 238 K C 2.182 178.736 176.600 -0.077 0.000 1.050 238 K CA 1.204 57.566 56.287 0.124 0.000 0.942 238 K CB -0.532 32.127 32.500 0.266 0.000 0.724 238 K HN 0.447 nan 8.250 nan 0.000 0.446 239 M N 0.278 119.566 119.600 -0.519 0.000 2.175 239 M HA -0.031 4.449 4.480 0.000 0.000 0.264 239 M C 1.826 177.857 176.300 -0.448 0.000 1.063 239 M CA 1.729 56.583 55.300 -0.743 0.000 1.119 239 M CB -0.780 30.866 32.600 -1.589 0.000 1.377 239 M HN 0.082 nan 8.290 nan 0.000 0.415 240 G N -0.952 107.737 108.800 -0.185 0.000 2.421 240 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 240 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 240 G C 1.622 176.473 174.900 -0.082 0.000 1.143 240 G CA 1.026 46.295 45.100 0.282 0.000 0.784 240 G HN 0.455 nan 8.290 nan 0.000 0.541 241 K N 0.442 120.698 120.400 -0.240 0.000 2.057 241 K HA -0.078 4.242 4.320 0.000 0.000 0.207 241 K C 2.987 179.436 176.600 -0.253 0.000 1.049 241 K CA 1.773 57.837 56.287 -0.371 0.000 0.931 241 K CB -0.540 31.886 32.500 -0.122 0.000 0.714 241 K HN 0.339 nan 8.250 nan 0.000 0.440 242 K N -0.340 119.948 120.400 -0.187 0.000 2.026 242 K HA 0.095 4.415 4.320 0.000 0.000 0.208 242 K C 2.553 179.026 176.600 -0.212 0.000 1.048 242 K CA 1.201 57.388 56.287 -0.166 0.000 0.929 242 K CB -1.266 31.157 32.500 -0.128 0.000 0.713 242 K HN 0.629 nan 8.250 nan 0.000 0.439 243 A N 1.060 123.743 122.820 -0.228 0.000 1.883 243 A HA -0.115 4.205 4.320 0.000 0.000 0.217 243 A C 2.236 179.522 177.584 -0.497 0.000 1.186 243 A CA 1.859 53.740 52.037 -0.260 0.000 0.624 243 A CB -0.658 18.347 19.000 0.009 0.000 0.822 243 A HN 0.319 nan 8.150 nan 0.000 0.444 244 L N -0.058 120.895 121.223 -0.449 0.000 2.012 244 L HA -0.153 4.187 4.340 0.000 0.000 0.210 244 L C 2.107 178.763 176.870 -0.357 0.000 1.073 244 L CA 2.379 56.976 54.840 -0.404 0.000 0.748 244 L CB -0.752 41.181 42.059 -0.209 0.000 0.891 244 L HN 0.370 nan 8.230 nan 0.000 0.431 245 E N -0.260 119.773 120.200 -0.278 0.000 2.204 245 E HA -0.166 4.184 4.350 0.000 0.000 0.195 245 E C 2.326 178.790 176.600 -0.227 0.000 0.990 245 E CA 1.217 57.489 56.400 -0.214 0.000 0.821 245 E CB -0.432 29.172 29.700 -0.160 0.000 0.750 245 E HN 0.759 nan 8.360 nan 0.000 0.477 246 S N 0.359 115.889 115.700 -0.283 0.000 2.481 246 S HA -0.072 4.398 4.470 0.000 0.000 0.231 246 S C 1.984 176.403 174.600 -0.303 0.000 0.996 246 S CA 0.918 58.957 58.200 -0.267 0.000 0.942 246 S CB -0.410 62.623 63.200 -0.278 0.000 0.768 246 S HN 0.452 nan 8.310 nan 0.000 0.520 247 I N -1.311 119.021 120.570 -0.397 0.000 4.312 247 I HA 0.397 4.567 4.170 0.000 0.000 0.324 247 I C 1.797 177.739 176.117 -0.293 0.000 1.298 247 I CA -0.315 60.755 61.300 -0.384 0.000 1.231 247 I CB -0.174 37.447 38.000 -0.633 0.000 1.152 247 I HN 0.244 nan 8.210 nan 0.000 0.421 248 I N 0.039 120.441 120.570 -0.279 0.000 3.444 248 I HA 0.138 4.308 4.170 0.000 0.000 0.287 248 I C 2.039 178.082 176.117 -0.123 0.000 1.302 248 I CA 1.017 62.204 61.300 -0.189 0.000 1.368 248 I CB -1.248 36.652 38.000 -0.166 0.000 1.048 248 I HN 0.243 nan 8.210 nan 0.000 0.487 249 D N 2.157 122.482 120.400 -0.126 0.000 2.149 249 D HA -0.241 4.399 4.640 0.000 0.000 0.198 249 D C 1.770 178.033 176.300 -0.061 0.000 0.990 249 D CA 1.729 55.676 54.000 -0.088 0.000 0.839 249 D CB -1.104 39.642 40.800 -0.091 0.000 0.948 249 D HN 0.713 nan 8.370 nan 0.000 0.460 250 N N -0.580 118.087 118.700 -0.056 0.000 2.455 250 N HA 0.615 5.355 4.740 0.000 0.000 0.258 250 N C 0.173 175.676 175.510 -0.012 0.000 1.158 250 N CA 0.644 53.678 53.050 -0.027 0.000 0.893 250 N CB 0.191 38.669 38.487 -0.014 0.000 1.173 250 N HN 0.905 nan 8.380 nan 0.000 0.503 251 A N -0.148 122.658 122.820 -0.023 0.000 2.380 251 A HA 0.650 4.970 4.320 0.000 0.000 0.315 251 A C 0.091 177.672 177.584 -0.005 0.000 1.101 251 A CA -0.027 52.005 52.037 -0.008 0.000 0.771 251 A CB 0.419 19.404 19.000 -0.025 0.000 1.287 251 A HN 0.580 nan 8.150 nan 0.000 0.436 252 D N -0.104 120.300 120.400 0.007 0.000 2.362 252 D HA 0.371 5.011 4.640 0.000 0.000 0.238 252 D C 1.201 177.502 176.300 0.001 0.000 1.212 252 D CA 0.484 54.488 54.000 0.006 0.000 0.902 252 D CB 0.636 41.444 40.800 0.014 0.000 1.180 252 D HN 1.016 nan 8.370 nan 0.000 0.445 253 E N -0.797 119.404 120.200 0.001 0.000 2.110 253 E HA -0.173 4.177 4.350 0.000 0.000 0.193 253 E C 2.216 178.818 176.600 0.003 0.000 0.988 253 E CA 2.008 58.407 56.400 -0.001 0.000 0.804 253 E CB -1.568 28.132 29.700 -0.001 0.000 0.745 253 E HN 0.662 nan 8.360 nan 0.000 0.458 254 T N 0.350 114.909 114.554 0.009 0.000 2.746 254 T HA -0.128 4.222 4.350 0.000 0.000 0.267 254 T C 2.276 176.987 174.700 0.017 0.000 1.039 254 T CA 1.707 63.815 62.100 0.013 0.000 1.142 254 T CB -0.411 68.467 68.868 0.016 0.000 0.866 254 T HN 0.544 nan 8.240 nan 0.000 0.444 255 T N 2.297 116.862 114.554 0.019 0.000 2.821 255 T HA -0.077 4.273 4.350 0.000 0.000 0.267 255 T C 2.154 176.861 174.700 0.011 0.000 1.046 255 T CA 0.974 63.089 62.100 0.024 0.000 1.139 255 T CB -0.221 68.665 68.868 0.030 0.000 0.871 255 T HN 0.481 nan 8.240 nan 0.000 0.454 256 Q N 0.623 120.421 119.800 -0.003 0.000 2.079 256 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 256 Q C 2.390 178.387 176.000 -0.005 0.000 0.974 256 Q CA 1.290 57.083 55.803 -0.016 0.000 0.840 256 Q CB -0.139 28.584 28.738 -0.025 0.000 0.898 256 Q HN 0.620 nan 8.270 nan 0.000 0.430 257 E N 1.177 121.379 120.200 0.003 0.000 2.077 257 E HA -0.223 4.127 4.350 0.000 0.000 0.193 257 E C 2.125 178.736 176.600 0.017 0.000 0.989 257 E CA 0.827 57.232 56.400 0.009 0.000 0.800 257 E CB 0.060 29.766 29.700 0.009 0.000 0.746 257 E HN 0.154 nan 8.360 nan 0.000 0.452 258 R N 0.279 120.792 120.500 0.021 0.000 2.070 258 R HA -0.114 4.226 4.340 0.000 0.000 0.233 258 R C 2.496 178.817 176.300 0.035 0.000 1.137 258 R CA 1.493 57.611 56.100 0.030 0.000 0.945 258 R CB -0.249 30.073 30.300 0.037 0.000 0.845 258 R HN 0.255 nan 8.270 nan 0.000 0.430 259 L N -0.033 121.210 121.223 0.033 0.000 2.141 259 L HA -0.110 4.230 4.340 0.000 0.000 0.209 259 L C 2.702 179.608 176.870 0.059 0.000 1.094 259 L CA 1.220 56.084 54.840 0.040 0.000 0.763 259 L CB -0.392 41.675 42.059 0.014 0.000 0.908 259 L HN 0.234 nan 8.230 nan 0.000 0.437 260 R N -0.613 119.912 120.500 0.041 0.000 2.075 260 R HA -0.128 4.212 4.340 0.000 0.000 0.232 260 R C 2.674 179.028 176.300 0.091 0.000 1.126 260 R CA 1.492 57.630 56.100 0.063 0.000 0.963 260 R CB -0.329 29.986 30.300 0.026 0.000 0.858 260 R HN 0.179 nan 8.270 nan 0.000 0.435 261 S N -0.251 115.479 115.700 0.050 0.000 2.368 261 S HA -0.101 4.369 4.470 0.000 0.000 0.225 261 S C 2.029 176.638 174.600 0.016 0.000 1.030 261 S CA 1.484 59.702 58.200 0.030 0.000 0.999 261 S CB -0.372 62.839 63.200 0.019 0.000 0.844 261 S HN 0.536 nan 8.310 nan 0.000 0.459 262 G N -0.547 108.267 108.800 0.023 0.000 2.422 262 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 262 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 262 G C 1.290 176.162 174.900 -0.046 0.000 1.146 262 G CA 0.958 46.052 45.100 -0.011 0.000 0.769 262 G HN 0.621 nan 8.290 nan 0.000 0.547 263 Y N 1.594 121.827 120.300 -0.113 0.000 2.181 263 Y HA -0.114 4.437 4.550 0.000 0.000 0.288 263 Y C 2.775 178.578 175.900 -0.161 0.000 1.146 263 Y CA 1.933 59.931 58.100 -0.170 0.000 1.164 263 Y CB 0.021 38.421 38.460 -0.101 0.000 0.982 263 Y HN 0.163 nan 8.280 nan 0.000 0.515 264 E N 0.270 120.382 120.200 -0.147 0.000 2.085 264 E HA -0.204 4.146 4.350 0.000 0.000 0.194 264 E C 1.830 178.276 176.600 -0.257 0.000 0.994 264 E CA 1.486 57.763 56.400 -0.205 0.000 0.801 264 E CB -0.379 29.285 29.700 -0.060 0.000 0.743 264 E HN 0.617 nan 8.360 nan 0.000 0.453 265 D N 0.490 120.766 120.400 -0.207 0.000 2.117 265 D HA -0.077 4.564 4.640 0.000 0.000 0.198 265 D C 1.851 177.963 176.300 -0.313 0.000 0.982 265 D CA 1.293 55.166 54.000 -0.212 0.000 0.828 265 D CB -0.159 40.553 40.800 -0.147 0.000 0.967 265 D HN 0.132 nan 8.370 nan 0.000 0.464 266 A N 0.847 123.449 122.820 -0.362 0.000 1.933 266 A HA -0.129 4.191 4.320 0.000 0.000 0.218 266 A C 2.203 179.493 177.584 -0.489 0.000 1.175 266 A CA 1.704 53.486 52.037 -0.424 0.000 0.628 266 A CB -0.444 18.285 19.000 -0.453 0.000 0.814 266 A HN 0.249 nan 8.150 nan 0.000 0.444 267 V N -2.697 116.868 119.914 -0.581 0.000 3.514 267 V HA 0.126 4.246 4.120 0.000 0.000 0.301 267 V C 1.238 177.130 176.094 -0.337 0.000 1.346 267 V CA 1.080 63.081 62.300 -0.498 0.000 1.156 267 V CB -0.354 31.088 31.823 -0.634 0.000 1.029 267 V HN 0.380 nan 8.190 nan 0.000 0.428 268 D N 0.919 121.140 120.400 -0.299 0.000 2.087 268 D HA -0.239 4.402 4.640 0.000 0.000 0.192 268 D C 1.837 178.170 176.300 0.056 0.000 0.993 268 D CA 2.182 56.098 54.000 -0.139 0.000 0.828 268 D CB -0.182 40.527 40.800 -0.151 0.000 0.968 268 D HN 0.462 nan 8.370 nan 0.000 0.448 269 Y N 0.618 120.874 120.300 -0.073 0.000 2.224 269 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 269 Y C 2.180 178.008 175.900 -0.120 0.000 1.146 269 Y CA 1.077 59.150 58.100 -0.045 0.000 1.182 269 Y CB -1.230 37.094 38.460 -0.226 0.000 0.983 269 Y HN 0.099 nan 8.280 nan 0.000 0.524 270 N N 0.046 118.709 118.700 -0.062 0.000 2.223 270 N HA -0.139 4.601 4.740 0.000 0.000 0.185 270 N C 1.711 177.109 175.510 -0.186 0.000 1.016 270 N CA 1.029 53.995 53.050 -0.140 0.000 0.863 270 N CB -0.316 38.057 38.487 -0.190 0.000 0.983 270 N HN 0.278 nan 8.380 nan 0.000 0.429 271 R N -0.510 119.803 120.500 -0.312 0.000 2.152 271 R HA -0.088 4.252 4.340 0.000 0.000 0.232 271 R C 0.601 176.537 176.300 -0.606 0.000 1.117 271 R CA 1.049 56.840 56.100 -0.515 0.000 0.981 271 R CB -0.183 29.647 30.300 -0.784 0.000 0.870 271 R HN 0.423 nan 8.270 nan 0.000 0.451 272 Y N -1.454 118.800 120.300 -0.077 0.000 2.524 272 Y HA 0.155 4.705 4.550 0.000 0.000 0.266 272 Y C 1.363 177.192 175.900 -0.117 0.000 1.180 272 Y CA -0.271 57.756 58.100 -0.121 0.000 1.244 272 Y CB 0.693 39.066 38.460 -0.145 0.000 1.125 272 Y HN -0.200 nan 8.280 nan 0.000 0.524 273 V N -2.097 117.807 119.914 -0.015 0.000 3.102 273 V HA 0.663 4.783 4.120 0.000 0.000 0.225 273 V C 1.092 177.162 176.094 -0.040 0.000 1.301 273 V CA 0.573 62.862 62.300 -0.019 0.000 1.308 273 V CB 0.368 32.170 31.823 -0.035 0.000 1.129 273 V HN 0.367 nan 8.190 nan 0.000 0.502 274 G N 1.033 109.794 108.800 -0.064 0.000 2.409 274 G HA2 -0.128 3.832 3.960 0.000 0.000 0.421 274 G HA3 -0.128 3.832 3.960 0.000 0.000 0.421 274 G C -0.966 173.901 174.900 -0.055 0.000 1.259 274 G CA -0.087 44.978 45.100 -0.058 0.000 1.011 274 G HN 0.417 nan 8.290 nan 0.000 0.497 275 N N 0.729 119.405 118.700 -0.040 0.000 2.458 275 N HA 0.468 5.208 4.740 0.000 0.000 0.270 275 N C 1.049 176.477 175.510 -0.136 0.000 1.102 275 N CA -0.093 52.926 53.050 -0.051 0.000 0.967 275 N CB 0.475 38.974 38.487 0.019 0.000 1.078 275 N HN 1.067 nan 8.380 nan 0.000 0.471 276 I N 1.196 121.724 120.570 -0.070 0.000 3.569 276 I HA 0.240 4.410 4.170 0.000 0.000 0.334 276 I C -0.202 175.974 176.117 0.098 0.000 1.570 276 I CA -0.646 60.621 61.300 -0.054 0.000 1.082 276 I CB -0.338 37.671 38.000 0.016 0.000 1.323 276 I HN 0.228 nan 8.210 nan 0.000 0.489 277 Y N 1.435 121.841 120.300 0.177 0.000 2.796 277 Y HA -0.483 4.067 4.550 0.000 0.000 0.472 277 Y C 2.635 178.641 175.900 0.177 0.000 1.126 277 Y CA 2.341 60.553 58.100 0.187 0.000 2.780 277 Y CB -1.919 36.612 38.460 0.119 0.000 1.152 277 Y HN 0.523 nan 8.280 nan 0.000 0.616 278 T N -1.848 112.897 114.554 0.319 0.000 2.897 278 T HA -0.055 4.295 4.350 0.000 0.000 0.271 278 T C 1.808 176.656 174.700 0.247 0.000 1.084 278 T CA 1.754 63.974 62.100 0.200 0.000 1.123 278 T CB -1.040 67.903 68.868 0.124 0.000 0.865 278 T HN 0.816 nan 8.240 nan 0.000 0.496 279 G N 0.171 109.112 108.800 0.236 0.000 2.838 279 G HA2 0.126 4.086 3.960 0.000 0.000 0.210 279 G HA3 0.126 4.086 3.960 0.000 0.000 0.210 279 G C 1.652 176.659 174.900 0.178 0.000 1.153 279 G CA 0.402 45.638 45.100 0.226 0.000 0.778 279 G HN 0.522 nan 8.290 nan 0.000 0.539 280 S N 0.763 116.566 115.700 0.171 0.000 2.359 280 S HA -0.192 4.278 4.470 0.000 0.000 0.223 280 S C 2.179 176.762 174.600 -0.029 0.000 1.039 280 S CA 1.419 59.656 58.200 0.062 0.000 1.042 280 S CB -0.349 62.890 63.200 0.065 0.000 0.915 280 S HN 0.317 nan 8.310 nan 0.000 0.439 281 L N 0.738 121.952 121.223 -0.015 0.000 2.042 281 L HA -0.106 4.235 4.340 0.000 0.000 0.210 281 L C 1.864 178.453 176.870 -0.468 0.000 1.076 281 L CA 1.836 56.504 54.840 -0.285 0.000 0.749 281 L CB -0.884 40.906 42.059 -0.448 0.000 0.893 281 L HN 0.298 nan 8.230 nan 0.000 0.432 282 Y N -1.523 118.774 120.300 -0.005 0.000 2.457 282 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 282 Y C 2.160 178.021 175.900 -0.064 0.000 1.125 282 Y CA 0.913 59.001 58.100 -0.019 0.000 1.254 282 Y CB -0.429 38.040 38.460 0.014 0.000 1.012 282 Y HN 0.257 nan 8.280 nan 0.000 0.555 283 L N -0.818 120.381 121.223 -0.039 0.000 2.072 283 L HA -0.112 4.228 4.340 0.000 0.000 0.205 283 L C 2.479 179.224 176.870 -0.208 0.000 1.079 283 L CA 1.857 56.585 54.840 -0.187 0.000 0.752 283 L CB -1.077 40.832 42.059 -0.251 0.000 0.906 283 L HN 0.144 nan 8.230 nan 0.000 0.436 284 S N -0.850 114.719 115.700 -0.219 0.000 2.382 284 S HA -0.170 4.300 4.470 0.000 0.000 0.228 284 S C 2.049 176.494 174.600 -0.257 0.000 1.027 284 S CA 1.463 59.496 58.200 -0.278 0.000 0.991 284 S CB -0.549 62.457 63.200 -0.322 0.000 0.823 284 S HN 0.458 nan 8.310 nan 0.000 0.469 285 L N 1.713 122.814 121.223 -0.203 0.000 2.046 285 L HA 0.069 4.409 4.340 0.000 0.000 0.208 285 L C 2.053 178.876 176.870 -0.078 0.000 1.077 285 L CA 1.732 56.489 54.840 -0.138 0.000 0.747 285 L CB -0.724 41.295 42.059 -0.067 0.000 0.896 285 L HN 0.425 nan 8.230 nan 0.000 0.432 286 I N -1.244 119.301 120.570 -0.040 0.000 2.226 286 I HA -0.311 3.860 4.170 0.000 0.000 0.245 286 I C 2.669 178.741 176.117 -0.075 0.000 1.100 286 I CA 1.529 62.849 61.300 0.033 0.000 1.374 286 I CB -0.535 37.506 38.000 0.068 0.000 1.057 286 I HN 0.356 nan 8.210 nan 0.000 0.413 287 S N 0.951 116.473 115.700 -0.297 0.000 2.370 287 S HA -0.206 4.264 4.470 0.000 0.000 0.226 287 S C 2.009 176.350 174.600 -0.431 0.000 1.033 287 S CA 1.529 59.293 58.200 -0.726 0.000 1.011 287 S CB -0.350 62.423 63.200 -0.712 0.000 0.852 287 S HN 0.340 nan 8.310 nan 0.000 0.457 288 L N 1.771 122.828 121.223 -0.277 0.000 1.994 288 L HA 0.037 4.377 4.340 0.000 0.000 0.208 288 L C 2.110 178.931 176.870 -0.083 0.000 1.071 288 L CA 1.826 56.554 54.840 -0.187 0.000 0.745 288 L CB -0.815 41.140 42.059 -0.173 0.000 0.892 288 L HN 0.404 nan 8.230 nan 0.000 0.431 289 L N -0.759 120.450 121.223 -0.023 0.000 2.131 289 L HA -0.176 4.164 4.340 0.000 0.000 0.210 289 L C 2.462 179.433 176.870 0.168 0.000 1.092 289 L CA 1.488 56.398 54.840 0.117 0.000 0.759 289 L CB -0.625 41.532 42.059 0.163 0.000 0.903 289 L HN 0.406 nan 8.230 nan 0.000 0.435 290 E N -0.379 119.870 120.200 0.082 0.000 2.140 290 E HA -0.059 4.291 4.350 0.000 0.000 0.191 290 E C 1.623 178.241 176.600 0.030 0.000 0.973 290 E CA 0.459 56.920 56.400 0.101 0.000 0.829 290 E CB 0.029 29.848 29.700 0.199 0.000 0.781 290 E HN 0.474 nan 8.360 nan 0.000 0.466 291 N N 0.760 119.418 118.700 -0.071 0.000 2.446 291 N HA -0.012 4.729 4.740 0.000 0.000 0.179 291 N C 0.602 176.090 175.510 -0.037 0.000 1.054 291 N CA 0.366 53.371 53.050 -0.074 0.000 0.905 291 N CB 0.397 38.781 38.487 -0.170 0.000 0.973 291 N HN 0.024 nan 8.380 nan 0.000 0.448 292 R N 0.142 120.631 120.500 -0.017 0.000 2.828 292 R HA 0.208 4.548 4.340 0.000 0.000 0.264 292 R C -1.060 175.276 176.300 0.060 0.000 1.022 292 R CA -0.314 55.791 56.100 0.009 0.000 1.021 292 R CB 1.172 31.469 30.300 -0.005 0.000 1.163 292 R HN -0.222 nan 8.270 nan 0.000 0.494 293 D N 2.632 123.070 120.400 0.064 0.000 3.018 293 D HA 0.236 4.876 4.640 0.000 0.000 0.331 293 D C -0.066 176.309 176.300 0.126 0.000 1.334 293 D CA -0.305 53.750 54.000 0.092 0.000 0.900 293 D CB 0.239 41.069 40.800 0.049 0.000 1.059 293 D HN 0.307 nan 8.370 nan 0.000 0.498 294 L N 0.956 122.283 121.223 0.172 0.000 2.483 294 L HA 0.192 4.532 4.340 0.000 0.000 0.275 294 L C 1.070 178.073 176.870 0.222 0.000 1.220 294 L CA -0.092 54.835 54.840 0.144 0.000 0.833 294 L CB 0.489 42.589 42.059 0.069 0.000 1.102 294 L HN 0.171 nan 8.230 nan 0.000 0.490 295 Q N 1.471 121.359 119.800 0.146 0.000 2.214 295 Q HA 0.449 4.790 4.340 0.000 0.000 0.251 295 Q C -0.154 175.935 176.000 0.149 0.000 0.936 295 Q CA -0.655 55.245 55.803 0.161 0.000 0.894 295 Q CB 1.777 30.573 28.738 0.097 0.000 1.252 295 Q HN 0.713 nan 8.270 nan 0.000 0.448 296 A N 0.398 123.329 122.820 0.186 0.000 2.561 296 A HA 0.365 4.685 4.320 0.000 0.000 0.234 296 A C 1.225 178.856 177.584 0.077 0.000 1.055 296 A CA 1.092 53.215 52.037 0.144 0.000 0.756 296 A CB -0.501 18.593 19.000 0.157 0.000 0.986 296 A HN 1.017 nan 8.150 nan 0.000 0.505 297 G N 0.854 109.684 108.800 0.050 0.000 2.253 297 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 297 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 297 G C 0.152 175.069 174.900 0.027 0.000 0.998 297 G CA 0.526 45.649 45.100 0.038 0.000 0.621 297 G HN 0.913 nan 8.290 nan 0.000 0.524 298 E N 1.111 121.326 120.200 0.024 0.000 2.383 298 E HA 0.446 4.796 4.350 0.000 0.000 0.264 298 E C -0.141 176.474 176.600 0.024 0.000 1.050 298 E CA 0.362 56.776 56.400 0.023 0.000 0.896 298 E CB 0.641 30.359 29.700 0.029 0.000 0.982 298 E HN 0.186 nan 8.360 nan 0.000 0.424 299 T N 2.740 117.320 114.554 0.044 0.000 2.829 299 T HA 0.461 4.811 4.350 0.000 0.000 0.282 299 T C 0.140 174.969 174.700 0.215 0.000 0.990 299 T CA -0.493 61.664 62.100 0.096 0.000 1.028 299 T CB 0.522 69.415 68.868 0.042 0.000 0.951 299 T HN 0.250 nan 8.240 nan 0.000 0.460 300 I N 1.752 122.444 120.570 0.203 0.000 2.441 300 I HA 0.563 4.733 4.170 0.000 0.000 0.295 300 I C 0.741 176.934 176.117 0.126 0.000 0.994 300 I CA -0.917 60.474 61.300 0.153 0.000 1.144 300 I CB 1.834 39.826 38.000 -0.014 0.000 1.314 300 I HN 0.691 nan 8.210 nan 0.000 0.445 301 G N 6.201 114.920 108.800 -0.135 0.000 2.372 301 G HA2 0.684 4.644 3.960 0.000 0.000 0.323 301 G HA3 0.684 4.644 3.960 0.000 0.000 0.323 301 G C -1.111 173.332 174.900 -0.762 0.000 1.152 301 G CA -0.328 44.362 45.100 -0.682 0.000 0.906 301 G HN 0.300 nan 8.290 nan 0.000 0.460 302 L N 1.788 122.330 121.223 -1.135 0.000 2.346 302 L HA 0.575 4.915 4.340 0.000 0.000 0.276 302 L C -0.803 175.541 176.870 -0.878 0.000 1.006 302 L CA -0.782 53.488 54.840 -0.950 0.000 0.817 302 L CB 2.072 43.448 42.059 -1.139 0.000 1.272 302 L HN 0.487 nan 8.230 nan 0.000 0.421 303 F N 2.146 121.764 119.950 -0.552 0.000 2.460 303 F HA 0.651 5.178 4.527 0.000 0.000 0.341 303 F C -0.052 175.635 175.800 -0.190 0.000 1.130 303 F CA -0.406 57.356 58.000 -0.397 0.000 0.962 303 F CB 1.736 40.295 39.000 -0.734 0.000 1.171 303 F HN 0.403 nan 8.300 nan 0.000 0.436 304 S N 6.100 121.356 115.700 -0.740 0.000 2.475 304 S HA 0.578 5.048 4.470 0.000 0.000 0.298 304 S C -1.681 172.476 174.600 -0.737 0.000 1.119 304 S CA -0.264 57.665 58.200 -0.451 0.000 1.085 304 S CB 0.556 63.770 63.200 0.022 0.000 1.028 304 S HN 0.636 nan 8.310 nan 0.000 0.489 305 Y N 2.258 122.185 120.300 -0.622 0.000 2.512 305 Y HA 0.668 5.218 4.550 0.000 0.000 0.348 305 Y C -0.208 175.481 175.900 -0.352 0.000 0.990 305 Y CA -0.506 57.259 58.100 -0.558 0.000 1.033 305 Y CB 1.894 40.035 38.460 -0.532 0.000 1.259 305 Y HN 0.772 nan 8.280 nan 0.000 0.461 306 G N 2.728 110.861 108.800 -1.111 0.000 2.719 306 G HA2 0.471 4.431 3.960 0.000 0.000 0.298 306 G HA3 0.471 4.431 3.960 0.000 0.000 0.298 306 G C -1.418 172.871 174.900 -1.019 0.000 1.433 306 G CA -0.823 43.809 45.100 -0.779 0.000 1.034 306 G HN 0.663 nan 8.290 nan 0.000 0.517 307 S N -0.334 115.015 115.700 -0.585 0.000 2.573 307 S HA 0.530 5.000 4.470 0.000 0.000 0.277 307 S C 1.453 175.961 174.600 -0.152 0.000 1.346 307 S CA 1.260 59.328 58.200 -0.220 0.000 1.034 307 S CB 1.239 64.503 63.200 0.107 0.000 0.879 307 S HN 1.997 nan 8.310 nan 0.000 0.528 308 G N 0.863 109.605 108.800 -0.096 0.000 2.796 308 G HA2 -0.139 3.821 3.960 0.000 0.000 0.198 308 G HA3 -0.139 3.821 3.960 0.000 0.000 0.198 308 G C -0.012 174.743 174.900 -0.242 0.000 1.062 308 G CA 0.107 45.091 45.100 -0.193 0.000 0.752 308 G HN 1.425 nan 8.290 nan 0.000 0.487 309 S N -1.062 114.515 115.700 -0.205 0.000 2.618 309 S HA 0.844 5.314 4.470 0.000 0.000 0.277 309 S C -1.214 173.202 174.600 -0.307 0.000 1.138 309 S CA -0.216 57.833 58.200 -0.252 0.000 0.844 309 S CB 2.923 66.065 63.200 -0.097 0.000 1.127 309 S HN 1.281 nan 8.310 nan 0.000 0.474 310 V N 0.540 120.173 119.914 -0.469 0.000 2.733 310 V HA 0.845 4.966 4.120 0.000 0.000 0.306 310 V C 0.317 176.061 176.094 -0.585 0.000 1.084 310 V CA -0.106 61.874 62.300 -0.534 0.000 0.905 310 V CB 1.761 33.119 31.823 -0.776 0.000 1.010 310 V HN 1.339 nan 8.190 nan 0.000 0.424 311 G N 2.331 110.983 108.800 -0.248 0.000 2.524 311 G HA2 0.765 4.725 3.960 0.000 0.000 0.310 311 G HA3 0.765 4.725 3.960 0.000 0.000 0.310 311 G C -1.542 173.389 174.900 0.051 0.000 1.279 311 G CA -0.420 44.642 45.100 -0.062 0.000 0.974 311 G HN 0.691 nan 8.290 nan 0.000 0.484 312 E N 0.656 120.887 120.200 0.051 0.000 2.290 312 E HA 0.529 4.880 4.350 0.000 0.000 0.274 312 E C -2.019 174.828 176.600 0.412 0.000 0.889 312 E CA -0.768 55.819 56.400 0.311 0.000 0.760 312 E CB 2.249 32.196 29.700 0.411 0.000 1.206 312 E HN 0.283 nan 8.360 nan 0.000 0.419 313 F N 5.823 126.009 119.950 0.393 0.000 2.467 313 F HA 0.555 5.082 4.527 0.000 0.000 0.336 313 F C -1.511 174.464 175.800 0.291 0.000 1.123 313 F CA -0.307 57.870 58.000 0.295 0.000 0.964 313 F CB 0.796 39.955 39.000 0.265 0.000 1.136 313 F HN 0.492 nan 8.300 nan 0.000 0.447 314 Y N 1.958 122.003 120.300 -0.425 0.000 2.689 314 Y HA 0.779 5.329 4.550 0.000 0.000 0.333 314 Y C -1.325 174.417 175.900 -0.264 0.000 1.190 314 Y CA -1.166 56.876 58.100 -0.096 0.000 1.063 314 Y CB 0.897 39.392 38.460 0.059 0.000 1.294 314 Y HN 0.547 nan 8.280 nan 0.000 0.466 315 S N 1.128 116.979 115.700 0.252 0.000 2.634 315 S HA 1.001 5.471 4.470 0.000 0.000 0.296 315 S C -1.092 173.676 174.600 0.280 0.000 1.104 315 S CA -0.235 58.086 58.200 0.201 0.000 0.920 315 S CB 1.798 65.301 63.200 0.506 0.000 1.111 315 S HN 1.725 nan 8.310 nan 0.000 0.493 316 A N 0.839 123.770 122.820 0.185 0.000 2.539 316 A HA 0.831 5.151 4.320 0.000 0.000 0.296 316 A C -0.633 177.013 177.584 0.104 0.000 1.073 316 A CA -0.823 51.309 52.037 0.158 0.000 0.700 316 A CB 1.540 20.626 19.000 0.144 0.000 1.296 316 A HN 0.844 nan 8.150 nan 0.000 0.405 317 T N 1.763 116.362 114.554 0.074 0.000 2.807 317 T HA 0.523 4.874 4.350 0.000 0.000 0.279 317 T C -0.165 174.530 174.700 -0.008 0.000 0.993 317 T CA -0.311 61.813 62.100 0.039 0.000 0.970 317 T CB 0.853 69.752 68.868 0.051 0.000 0.950 317 T HN 0.489 nan 8.240 nan 0.000 0.441 318 L N 2.929 124.115 121.223 -0.062 0.000 2.453 318 L HA 0.257 4.597 4.340 0.000 0.000 0.272 318 L C 0.165 177.016 176.870 -0.031 0.000 1.182 318 L CA -0.420 54.327 54.840 -0.155 0.000 0.858 318 L CB 0.453 42.328 42.059 -0.306 0.000 1.120 318 L HN 0.359 nan 8.230 nan 0.000 0.474 319 V N 2.082 122.005 119.914 0.015 0.000 2.607 319 V HA 0.246 4.366 4.120 0.000 0.000 0.289 319 V C 0.765 176.981 176.094 0.204 0.000 1.053 319 V CA -0.630 61.730 62.300 0.100 0.000 0.996 319 V CB 1.290 33.169 31.823 0.094 0.000 0.995 319 V HN 0.887 nan 8.190 nan 0.000 0.476 320 E N 2.367 122.664 120.200 0.161 0.000 2.465 320 E HA 0.392 4.742 4.350 0.000 0.000 0.260 320 E C 1.354 178.071 176.600 0.195 0.000 0.980 320 E CA 0.305 56.808 56.400 0.172 0.000 0.927 320 E CB -0.089 29.677 29.700 0.111 0.000 0.934 320 E HN 2.077 nan 8.360 nan 0.000 0.459 321 G N 0.990 109.897 108.800 0.177 0.000 2.148 321 G HA2 -0.358 3.603 3.960 0.000 0.000 0.254 321 G HA3 -0.358 3.603 3.960 0.000 0.000 0.254 321 G C 0.963 175.974 174.900 0.185 0.000 0.981 321 G CA 1.159 46.334 45.100 0.125 0.000 0.670 321 G HN 1.824 nan 8.290 nan 0.000 0.528 322 Y N 0.282 120.683 120.300 0.169 0.000 2.256 322 Y HA 0.061 4.611 4.550 0.000 0.000 0.288 322 Y C 2.346 178.345 175.900 0.165 0.000 1.155 322 Y CA 1.612 59.837 58.100 0.208 0.000 1.203 322 Y CB -0.331 38.206 38.460 0.129 0.000 0.980 322 Y HN 0.163 nan 8.280 nan 0.000 0.530 323 K N 0.845 120.782 120.400 -0.772 0.000 2.160 323 K HA -0.171 4.150 4.320 0.000 0.000 0.206 323 K C 1.219 177.688 176.600 -0.219 0.000 1.047 323 K CA 1.530 57.497 56.287 -0.534 0.000 0.930 323 K CB -0.525 31.663 32.500 -0.520 0.000 0.720 323 K HN 0.599 nan 8.250 nan 0.000 0.450 324 D N -0.279 119.986 120.400 -0.225 0.000 2.371 324 D HA -0.086 4.554 4.640 0.000 0.000 0.221 324 D C 1.028 177.088 176.300 -0.400 0.000 0.986 324 D CA 0.694 54.511 54.000 -0.304 0.000 0.899 324 D CB 0.096 40.665 40.800 -0.384 0.000 0.902 324 D HN 0.363 nan 8.370 nan 0.000 0.530 325 H N -0.365 118.715 119.070 0.018 0.000 2.542 325 H HA 0.262 4.818 4.556 0.000 0.000 0.283 325 H C 0.704 176.080 175.328 0.080 0.000 1.059 325 H CA -0.026 56.055 56.048 0.055 0.000 1.162 325 H CB 1.279 31.092 29.762 0.086 0.000 1.539 325 H HN 0.060 nan 8.280 nan 0.000 0.543 326 L N 0.597 121.900 121.223 0.132 0.000 2.365 326 L HA 0.304 4.644 4.340 0.000 0.000 0.267 326 L C 0.222 177.124 176.870 0.054 0.000 1.033 326 L CA -0.592 54.340 54.840 0.152 0.000 0.802 326 L CB 1.325 43.494 42.059 0.184 0.000 1.267 326 L HN -0.038 nan 8.230 nan 0.000 0.457 327 D N 0.718 121.121 120.400 0.005 0.000 2.749 327 D HA 0.054 4.694 4.640 0.000 0.000 0.338 327 D C 0.599 176.750 176.300 -0.249 0.000 1.236 327 D CA -0.011 53.869 54.000 -0.201 0.000 0.845 327 D CB 1.423 41.997 40.800 -0.376 0.000 1.080 327 D HN 0.557 nan 8.370 nan 0.000 0.497 328 Q N 1.088 120.898 119.800 0.018 0.000 2.084 328 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 328 Q C 1.877 177.913 176.000 0.061 0.000 0.978 328 Q CA 1.716 57.607 55.803 0.147 0.000 0.844 328 Q CB 0.234 29.061 28.738 0.149 0.000 0.898 328 Q HN 0.351 nan 8.270 nan 0.000 0.426 329 A N 0.743 123.554 122.820 -0.016 0.000 1.877 329 A HA -0.121 4.199 4.320 0.000 0.000 0.216 329 A C 2.287 179.832 177.584 -0.065 0.000 1.186 329 A CA 1.743 53.762 52.037 -0.030 0.000 0.620 329 A CB -1.031 17.944 19.000 -0.041 0.000 0.822 329 A HN 0.568 nan 8.150 nan 0.000 0.443 330 A N -0.980 121.756 122.820 -0.140 0.000 1.969 330 A HA -0.142 4.179 4.320 0.000 0.000 0.218 330 A C 1.899 179.395 177.584 -0.147 0.000 1.169 330 A CA 1.658 53.594 52.037 -0.168 0.000 0.635 330 A CB -0.888 17.971 19.000 -0.234 0.000 0.810 330 A HN 0.769 nan 8.150 nan 0.000 0.445 331 H N -0.552 118.463 119.070 -0.092 0.000 2.333 331 H HA -0.016 4.540 4.556 0.000 0.000 0.302 331 H C 2.095 177.314 175.328 -0.180 0.000 1.075 331 H CA 1.347 57.293 56.048 -0.171 0.000 1.348 331 H CB 0.048 29.824 29.762 0.024 0.000 1.393 331 H HN 0.401 nan 8.280 nan 0.000 0.509 332 K N 0.595 121.011 120.400 0.026 0.000 2.057 332 K HA -0.102 4.218 4.320 0.000 0.000 0.207 332 K C 2.455 179.016 176.600 -0.064 0.000 1.049 332 K CA 0.911 57.180 56.287 -0.030 0.000 0.931 332 K CB -0.053 32.457 32.500 0.017 0.000 0.714 332 K HN 0.216 nan 8.250 nan 0.000 0.440 333 A N 1.435 124.222 122.820 -0.055 0.000 1.902 333 A HA -0.152 4.168 4.320 0.000 0.000 0.217 333 A C 2.101 179.641 177.584 -0.073 0.000 1.181 333 A CA 1.100 53.102 52.037 -0.058 0.000 0.623 333 A CB -0.496 18.473 19.000 -0.053 0.000 0.818 333 A HN 0.242 nan 8.150 nan 0.000 0.443 334 L N -0.207 120.956 121.223 -0.099 0.000 2.012 334 L HA -0.125 4.215 4.340 0.000 0.000 0.210 334 L C 2.264 179.058 176.870 -0.126 0.000 1.073 334 L CA 1.812 56.574 54.840 -0.131 0.000 0.748 334 L CB -0.445 41.472 42.059 -0.237 0.000 0.891 334 L HN 0.400 nan 8.230 nan 0.000 0.431 335 L N -0.542 120.603 121.223 -0.130 0.000 2.109 335 L HA -0.143 4.197 4.340 0.000 0.000 0.207 335 L C 2.250 179.037 176.870 -0.138 0.000 1.086 335 L CA 0.897 55.655 54.840 -0.137 0.000 0.760 335 L CB -0.710 41.241 42.059 -0.180 0.000 0.910 335 L HN 0.374 nan 8.230 nan 0.000 0.437 336 N N 0.043 118.674 118.700 -0.115 0.000 2.270 336 N HA -0.108 4.632 4.740 0.000 0.000 0.181 336 N C 1.118 176.615 175.510 -0.021 0.000 1.016 336 N CA 0.834 53.835 53.050 -0.082 0.000 0.870 336 N CB -0.271 38.174 38.487 -0.071 0.000 0.979 336 N HN 0.310 nan 8.380 nan 0.000 0.431 337 N N 1.291 119.977 118.700 -0.023 0.000 2.485 337 N HA 0.018 4.758 4.740 0.000 0.000 0.199 337 N C -0.033 175.490 175.510 0.020 0.000 1.236 337 N CA 0.227 53.277 53.050 -0.000 0.000 0.852 337 N CB 0.295 38.774 38.487 -0.012 0.000 1.018 337 N HN 0.284 nan 8.380 nan 0.000 0.457 338 R N -0.193 120.350 120.500 0.070 0.000 2.528 338 R HA 0.340 4.680 4.340 0.000 0.000 0.271 338 R C -0.059 176.374 176.300 0.221 0.000 1.056 338 R CA -0.111 56.075 56.100 0.144 0.000 1.117 338 R CB 0.839 31.304 30.300 0.275 0.000 1.085 338 R HN -0.129 nan 8.270 nan 0.000 0.530 339 T N 1.393 116.020 114.554 0.122 0.000 2.794 339 T HA 0.106 4.456 4.350 0.000 0.000 0.280 339 T C -0.354 174.188 174.700 -0.263 0.000 0.987 339 T CA -0.663 61.464 62.100 0.046 0.000 0.993 339 T CB 1.334 70.302 68.868 0.166 0.000 0.939 339 T HN 0.483 nan 8.240 nan 0.000 0.449 340 E N 2.772 122.652 120.200 -0.533 0.000 2.338 340 E HA 0.393 4.743 4.350 0.000 0.000 0.272 340 E C -0.359 176.054 176.600 -0.313 0.000 1.029 340 E CA -0.724 55.168 56.400 -0.846 0.000 0.872 340 E CB 0.693 30.056 29.700 -0.562 0.000 1.015 340 E HN 0.474 nan 8.360 nan 0.000 0.417 341 V N 1.510 121.279 119.914 -0.242 0.000 2.715 341 V HA 0.548 4.668 4.120 0.000 0.000 0.310 341 V C 0.118 176.196 176.094 -0.026 0.000 1.054 341 V CA -0.596 61.656 62.300 -0.079 0.000 0.928 341 V CB 1.320 33.134 31.823 -0.015 0.000 1.007 341 V HN 0.785 nan 8.190 nan 0.000 0.437 342 S N 2.426 118.131 115.700 0.009 0.000 2.608 342 S HA 0.273 4.743 4.470 0.000 0.000 0.261 342 S C 1.059 175.715 174.600 0.094 0.000 1.314 342 S CA 0.131 58.349 58.200 0.031 0.000 0.992 342 S CB 1.276 64.488 63.200 0.020 0.000 0.935 342 S HN 0.991 nan 8.310 nan 0.000 0.564 343 V N 1.205 121.180 119.914 0.101 0.000 2.490 343 V HA -0.137 3.983 4.120 0.000 0.000 0.250 343 V C 2.149 178.361 176.094 0.198 0.000 1.061 343 V CA 2.155 64.572 62.300 0.196 0.000 1.064 343 V CB -1.096 30.813 31.823 0.143 0.000 0.670 343 V HN 0.817 nan 8.190 nan 0.000 0.461 344 D N 0.601 121.057 120.400 0.092 0.000 2.097 344 D HA -0.111 4.530 4.640 0.000 0.000 0.195 344 D C 2.257 178.569 176.300 0.019 0.000 0.989 344 D CA 1.678 55.701 54.000 0.038 0.000 0.827 344 D CB -0.364 40.439 40.800 0.006 0.000 0.966 344 D HN 0.430 nan 8.370 nan 0.000 0.456 345 A N 0.222 123.061 122.820 0.032 0.000 1.902 345 A HA -0.215 4.106 4.320 0.000 0.000 0.217 345 A C 2.194 179.858 177.584 0.133 0.000 1.181 345 A CA 1.465 53.494 52.037 -0.014 0.000 0.623 345 A CB -1.099 17.899 19.000 -0.003 0.000 0.818 345 A HN 0.396 nan 8.150 nan 0.000 0.443 346 Y N 1.199 121.576 120.300 0.128 0.000 2.165 346 Y HA -0.211 4.340 4.550 0.000 0.000 0.286 346 Y C 2.040 178.066 175.900 0.210 0.000 1.155 346 Y CA 2.154 60.377 58.100 0.206 0.000 1.164 346 Y CB -0.483 38.042 38.460 0.109 0.000 0.978 346 Y HN 0.480 nan 8.280 nan 0.000 0.513 347 E N -0.591 119.446 120.200 -0.272 0.000 2.150 347 E HA -0.146 4.205 4.350 0.000 0.000 0.193 347 E C 2.034 178.574 176.600 -0.101 0.000 0.985 347 E CA 1.617 57.808 56.400 -0.348 0.000 0.814 347 E CB -0.215 29.369 29.700 -0.194 0.000 0.752 347 E HN 0.512 nan 8.360 nan 0.000 0.466 348 T N 0.863 115.372 114.554 -0.075 0.000 2.737 348 T HA -0.099 4.251 4.350 0.000 0.000 0.265 348 T C 1.513 176.187 174.700 -0.044 0.000 1.038 348 T CA 0.852 62.893 62.100 -0.097 0.000 1.144 348 T CB -0.298 68.442 68.868 -0.213 0.000 0.866 348 T HN 0.053 nan 8.240 nan 0.000 0.434 349 F N 0.655 120.605 119.950 0.001 0.000 2.126 349 F HA 0.043 4.570 4.527 0.000 0.000 0.299 349 F C 1.970 177.822 175.800 0.086 0.000 1.096 349 F CA 0.513 58.540 58.000 0.044 0.000 1.255 349 F CB -0.825 38.208 39.000 0.055 0.000 0.997 349 F HN 0.094 nan 8.300 nan 0.000 0.479 350 F N 1.163 121.167 119.950 0.091 0.000 2.069 350 F HA -0.235 4.292 4.527 0.000 0.000 0.298 350 F C 2.298 178.158 175.800 0.099 0.000 1.113 350 F CA 1.873 59.886 58.000 0.020 0.000 1.214 350 F CB -0.447 38.405 39.000 -0.246 0.000 0.978 350 F HN -0.180 nan 8.300 nan 0.000 0.474 351 K N -0.226 120.334 120.400 0.267 0.000 2.147 351 K HA -0.164 4.156 4.320 0.000 0.000 0.205 351 K C 2.133 178.783 176.600 0.084 0.000 1.049 351 K CA 1.489 57.882 56.287 0.177 0.000 0.936 351 K CB -0.238 32.334 32.500 0.120 0.000 0.722 351 K HN 0.298 nan 8.250 nan 0.000 0.446 352 R N -0.181 120.367 120.500 0.080 0.000 2.092 352 R HA -0.079 4.261 4.340 0.000 0.000 0.231 352 R C 2.131 178.442 176.300 0.018 0.000 1.119 352 R CA 1.072 57.194 56.100 0.037 0.000 0.970 352 R CB -0.296 30.032 30.300 0.047 0.000 0.864 352 R HN 0.138 nan 8.270 nan 0.000 0.440 353 F N 2.333 122.232 119.950 -0.084 0.000 2.171 353 F HA -0.223 4.304 4.527 0.000 0.000 0.300 353 F C 1.701 177.404 175.800 -0.162 0.000 1.090 353 F CA 1.584 59.502 58.000 -0.136 0.000 1.293 353 F CB -0.043 38.847 39.000 -0.183 0.000 1.013 353 F HN -0.024 nan 8.300 nan 0.000 0.486 354 D N 0.290 120.678 120.400 -0.019 0.000 2.123 354 D HA -0.186 4.454 4.640 0.000 0.000 0.196 354 D C 1.598 177.819 176.300 -0.130 0.000 0.992 354 D CA 1.837 55.797 54.000 -0.066 0.000 0.833 354 D CB -0.728 40.072 40.800 -0.000 0.000 0.954 354 D HN 0.588 nan 8.370 nan 0.000 0.455 355 D N -0.362 119.963 120.400 -0.124 0.000 2.402 355 D HA 0.307 4.947 4.640 0.000 0.000 0.216 355 D C 1.042 177.225 176.300 -0.195 0.000 1.128 355 D CA 0.052 53.976 54.000 -0.128 0.000 0.833 355 D CB -0.120 40.636 40.800 -0.073 0.000 0.971 355 D HN -0.018 nan 8.370 nan 0.000 0.503 356 V N -0.546 119.177 119.914 -0.318 0.000 5.578 356 V HA -0.098 4.022 4.120 0.000 0.000 0.275 356 V C 0.772 176.583 176.094 -0.471 0.000 0.642 356 V CA 1.038 63.047 62.300 -0.484 0.000 0.613 356 V CB -2.886 28.669 31.823 -0.446 0.000 0.301 356 V HN 0.940 nan 8.190 nan 0.000 0.782 357 E N 1.228 121.247 120.200 -0.302 0.000 2.052 357 E HA 0.579 4.929 4.350 0.000 0.000 0.283 357 E C -0.387 176.117 176.600 -0.161 0.000 1.071 357 E CA -0.699 55.605 56.400 -0.160 0.000 0.851 357 E CB 0.442 30.103 29.700 -0.064 0.000 1.066 357 E HN 0.461 nan 8.360 nan 0.000 0.396 358 F N 0.956 120.910 119.950 0.005 0.000 2.518 358 F HA 0.437 4.964 4.527 0.000 0.000 0.359 358 F C 1.295 177.111 175.800 0.027 0.000 1.118 358 F CA 1.283 59.298 58.000 0.025 0.000 1.287 358 F CB 1.417 40.428 39.000 0.018 0.000 1.132 358 F HN 0.571 nan 8.300 nan 0.000 0.587 359 D N 1.021 121.562 120.400 0.235 0.000 2.337 359 D HA 0.475 5.115 4.640 0.000 0.000 0.238 359 D C 0.593 176.975 176.300 0.137 0.000 1.331 359 D CA 0.181 54.264 54.000 0.137 0.000 0.967 359 D CB 0.183 nan 40.800 nan 0.000 1.382 359 D HN 0.691 nan 8.370 nan 0.000 0.549 360 E N -0.459 119.812 120.200 0.118 0.000 2.130 360 E HA -0.069 4.282 4.350 0.000 0.000 0.196 360 E C 2.054 178.700 176.600 0.076 0.000 0.998 360 E CA 2.607 59.059 56.400 0.086 0.000 0.806 360 E CB -0.909 28.826 29.700 0.058 0.000 0.738 360 E HN 1.062 nan 8.360 nan 0.000 0.459 361 E N -0.072 120.169 120.200 0.068 0.000 2.051 361 E HA -0.112 4.239 4.350 0.000 0.000 0.189 361 E C 2.015 178.659 176.600 0.073 0.000 0.979 361 E CA 1.256 57.692 56.400 0.060 0.000 0.803 361 E CB -0.601 29.120 29.700 0.035 0.000 0.761 361 E HN 0.712 nan 8.360 nan 0.000 0.451 362 Q N -0.075 119.759 119.800 0.057 0.000 2.119 362 Q HA -0.157 4.184 4.340 0.000 0.000 0.201 362 Q C 1.110 177.257 176.000 0.245 0.000 0.972 362 Q CA 1.621 57.445 55.803 0.036 0.000 0.847 362 Q CB 0.090 28.760 28.738 -0.113 0.000 0.903 362 Q HN 0.479 nan 8.270 nan 0.000 0.433 363 D N -0.259 120.310 120.400 0.282 0.000 2.349 363 D HA 0.091 4.731 4.640 0.000 0.000 0.215 363 D C 0.074 176.524 176.300 0.251 0.000 1.016 363 D CA 0.806 55.033 54.000 0.379 0.000 0.870 363 D CB 0.220 41.182 40.800 0.271 0.000 0.917 363 D HN 0.333 nan 8.370 nan 0.000 0.524 364 A N 0.766 123.694 122.820 0.180 0.000 2.415 364 A HA -0.210 4.110 4.320 0.000 0.000 0.292 364 A C 1.739 179.331 177.584 0.014 0.000 1.452 364 A CA 0.736 52.842 52.037 0.115 0.000 0.750 364 A CB -2.102 16.998 19.000 0.167 0.000 1.099 364 A HN 0.331 nan 8.150 nan 0.000 0.391 365 V N -2.086 117.788 119.914 -0.067 0.000 2.759 365 V HA -0.216 3.904 4.120 0.000 0.000 0.256 365 V C 2.001 177.993 176.094 -0.170 0.000 1.080 365 V CA 2.391 64.516 62.300 -0.292 0.000 1.101 365 V CB -0.754 30.827 31.823 -0.403 0.000 0.698 365 V HN 0.870 nan 8.190 nan 0.000 0.477 366 H N 1.843 120.843 119.070 -0.116 0.000 2.456 366 H HA -0.080 4.477 4.556 0.000 0.000 0.296 366 H C 2.091 177.369 175.328 -0.084 0.000 1.079 366 H CA 2.175 58.177 56.048 -0.077 0.000 1.322 366 H CB 0.003 29.743 29.762 -0.036 0.000 1.388 366 H HN 0.703 nan 8.280 nan 0.000 0.538 367 E N -0.290 119.961 120.200 0.086 0.000 2.358 367 E HA -0.059 4.291 4.350 0.000 0.000 0.195 367 E C 0.311 176.906 176.600 -0.007 0.000 1.010 367 E CA 0.492 56.910 56.400 0.029 0.000 0.856 367 E CB 0.268 29.968 29.700 -0.001 0.000 0.795 367 E HN 0.385 nan 8.360 nan 0.000 0.504 368 D N 1.248 121.607 120.400 -0.069 0.000 2.538 368 D HA -0.004 4.636 4.640 0.000 0.000 0.234 368 D C 1.387 177.698 176.300 0.017 0.000 1.191 368 D CA 0.057 54.026 54.000 -0.051 0.000 0.828 368 D CB -0.011 40.666 40.800 -0.205 0.000 0.981 368 D HN 0.288 nan 8.370 nan 0.000 0.490 369 R N -0.038 120.432 120.500 -0.050 0.000 2.152 369 R HA -0.101 4.239 4.340 0.000 0.000 0.232 369 R C 0.745 177.013 176.300 -0.053 0.000 1.117 369 R CA 1.013 57.074 56.100 -0.066 0.000 0.981 369 R CB -0.341 29.817 30.300 -0.237 0.000 0.870 369 R HN 0.190 nan 8.270 nan 0.000 0.451 370 H N 0.825 119.962 119.070 0.112 0.000 2.529 370 H HA 0.301 4.857 4.556 0.000 0.000 0.277 370 H C 0.678 176.002 175.328 -0.006 0.000 1.004 370 H CA 0.170 56.240 56.048 0.036 0.000 1.167 370 H CB 0.070 29.842 29.762 0.017 0.000 1.445 370 H HN 0.377 nan 8.280 nan 0.000 0.554 371 I N -3.892 116.766 120.570 0.146 0.000 3.145 371 I HA 0.427 4.598 4.170 0.000 0.000 0.313 371 I C -0.778 175.399 176.117 0.101 0.000 1.122 371 I CA -1.319 60.020 61.300 0.064 0.000 0.987 371 I CB 1.798 39.855 38.000 0.096 0.000 1.236 371 I HN -0.369 nan 8.210 nan 0.000 0.453 372 F N 2.312 122.331 119.950 0.115 0.000 2.389 372 F HA 0.572 5.099 4.527 0.000 0.000 0.337 372 F C -0.228 175.747 175.800 0.292 0.000 1.112 372 F CA 0.336 58.417 58.000 0.135 0.000 1.192 372 F CB 1.150 40.152 39.000 0.003 0.000 1.185 372 F HN 0.542 nan 8.300 nan 0.000 0.552 373 Y N 0.836 121.412 120.300 0.461 0.000 2.604 373 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 373 Y C -1.936 174.179 175.900 0.359 0.000 1.158 373 Y CA -2.066 56.245 58.100 0.353 0.000 1.056 373 Y CB 0.314 38.896 38.460 0.202 0.000 1.330 373 Y HN 0.451 nan 8.280 nan 0.000 0.457 374 L N 3.469 124.993 121.223 0.503 0.000 2.385 374 L HA 0.366 4.706 4.340 0.000 0.000 0.281 374 L C 0.951 178.016 176.870 0.326 0.000 1.106 374 L CA 1.163 56.099 54.840 0.159 0.000 0.856 374 L CB 0.519 42.690 42.059 0.186 0.000 1.186 374 L HN 0.886 nan 8.230 nan 0.000 0.453 375 S N 2.930 118.639 115.700 0.015 0.000 2.458 375 S HA 0.204 4.674 4.470 0.000 0.000 0.223 375 S C 0.681 175.032 174.600 -0.415 0.000 1.019 375 S CA 0.274 58.467 58.200 -0.012 0.000 0.937 375 S CB -0.219 62.921 63.200 -0.100 0.000 0.788 375 S HN 0.755 nan 8.310 nan 0.000 0.511 376 N N -0.887 117.495 118.700 -0.530 0.000 3.951 376 N HA 0.347 5.087 4.740 0.000 0.000 0.222 376 N C -2.492 172.812 175.510 -0.344 0.000 1.352 376 N CA -0.579 51.963 53.050 -0.846 0.000 0.852 376 N CB 0.360 38.513 38.487 -0.556 0.000 1.444 376 N HN 0.178 nan 8.380 nan 0.000 0.473 377 I N 0.606 121.058 120.570 -0.197 0.000 2.468 377 I HA 0.534 4.704 4.170 0.000 0.000 0.284 377 I C -0.346 175.751 176.117 -0.032 0.000 1.038 377 I CA -0.569 60.720 61.300 -0.018 0.000 1.083 377 I CB 1.606 39.684 38.000 0.129 0.000 1.223 377 I HN 0.654 nan 8.210 nan 0.000 0.443 378 E N 5.182 125.357 120.200 -0.041 0.000 2.191 378 E HA 0.402 4.752 4.350 0.000 0.000 0.263 378 E C 0.005 176.596 176.600 -0.014 0.000 0.881 378 E CA -0.782 55.599 56.400 -0.031 0.000 0.757 378 E CB 1.045 30.718 29.700 -0.045 0.000 1.147 378 E HN 0.698 nan 8.360 nan 0.000 0.414 379 N N 3.273 121.969 118.700 -0.006 0.000 2.738 379 N HA -0.225 4.516 4.740 0.000 0.000 0.249 379 N C -0.224 175.288 175.510 0.003 0.000 1.047 379 N CA 0.965 54.014 53.050 -0.001 0.000 0.707 379 N CB -1.084 37.401 38.487 -0.004 0.000 0.937 379 N HN 0.844 nan 8.380 nan 0.000 0.545 380 N N -3.081 115.624 118.700 0.007 0.000 2.753 380 N HA -0.191 4.549 4.740 0.000 0.000 0.251 380 N C -0.666 174.853 175.510 0.015 0.000 1.097 380 N CA 1.173 54.230 53.050 0.012 0.000 0.786 380 N CB -1.081 37.412 38.487 0.009 0.000 1.137 380 N HN 0.283 nan 8.380 nan 0.000 0.566 381 V N 1.357 121.278 119.914 0.011 0.000 2.409 381 V HA 0.304 4.424 4.120 0.000 0.000 0.291 381 V C 0.701 176.795 176.094 0.001 0.000 1.020 381 V CA -0.704 61.606 62.300 0.016 0.000 0.848 381 V CB 2.088 33.919 31.823 0.013 0.000 0.990 381 V HN 0.039 nan 8.190 nan 0.000 0.430 382 R N 2.806 123.314 120.500 0.013 0.000 2.389 382 R HA 0.577 4.917 4.340 0.000 0.000 0.295 382 R C 0.136 176.356 176.300 -0.134 0.000 1.075 382 R CA -0.067 55.984 56.100 -0.081 0.000 1.005 382 R CB 0.753 31.011 30.300 -0.070 0.000 0.987 382 R HN 0.866 nan 8.270 nan 0.000 0.452 383 E N 3.103 123.144 120.200 -0.265 0.000 2.183 383 E HA 0.382 4.732 4.350 0.000 0.000 0.271 383 E C -1.398 174.987 176.600 -0.357 0.000 0.919 383 E CA -0.645 55.645 56.400 -0.184 0.000 0.781 383 E CB 1.151 30.770 29.700 -0.136 0.000 1.140 383 E HN 0.529 nan 8.360 nan 0.000 0.402 384 Y N 0.707 121.003 120.300 -0.006 0.000 2.446 384 Y HA 0.388 4.938 4.550 0.000 0.000 0.345 384 Y C 0.470 176.326 175.900 -0.074 0.000 0.984 384 Y CA -0.980 57.118 58.100 -0.004 0.000 1.058 384 Y CB 2.022 40.519 38.460 0.062 0.000 1.220 384 Y HN 0.778 nan 8.280 nan 0.000 0.455 385 H N 4.027 122.955 119.070 -0.237 0.000 2.548 385 H HA 0.488 5.044 4.556 0.000 0.000 0.331 385 H C -0.811 174.372 175.328 -0.241 0.000 1.093 385 H CA -0.432 55.358 56.048 -0.430 0.000 1.367 385 H CB 0.819 29.878 29.762 -1.172 0.000 1.455 385 H HN 0.791 nan 8.280 nan 0.000 0.519 386 R N 4.325 124.342 120.500 -0.805 0.000 2.668 386 R HA 0.314 4.654 4.340 0.000 0.000 0.279 386 R C -2.496 173.211 176.300 -0.988 0.000 0.976 386 R CA -1.971 53.663 56.100 -0.776 0.000 0.978 386 R CB 0.911 30.981 30.300 -0.384 0.000 1.133 386 R HN 0.536 nan 8.270 nan 0.000 0.484 387 P HA -0.046 nan 4.420 nan 0.000 0.264 387 P C 0.594 177.735 177.300 -0.264 0.000 1.183 387 P CA 0.636 63.495 63.100 -0.403 0.000 0.763 387 P CB 0.620 32.089 31.700 -0.387 0.000 0.807 388 E N 3.141 123.282 120.200 -0.100 0.000 2.171 388 E HA -0.229 4.122 4.350 0.000 0.000 0.197 388 E C 2.037 178.619 176.600 -0.030 0.000 0.997 388 E CA 2.169 58.535 56.400 -0.057 0.000 0.810 388 E CB -1.742 27.955 29.700 -0.004 0.000 0.738 388 E HN 0.474 nan 8.360 nan 0.000 0.467 389 L N 0.706 121.936 121.223 0.012 0.000 2.642 389 L HA 0.256 4.596 4.340 0.000 0.000 0.236 389 L C 1.493 178.335 176.870 -0.047 0.000 1.169 389 L CA 1.759 56.596 54.840 -0.005 0.000 0.851 389 L CB -1.277 40.778 42.059 -0.007 0.000 0.968 389 L HN 0.414 nan 8.230 nan 0.000 0.453 390 E N 0.000 120.150 120.200 -0.084 0.000 2.725 390 E HA 0.000 4.350 4.350 0.000 0.000 0.291 390 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 390 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440