REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xpk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.623 174.700 -0.129 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 I N 1.407 121.888 120.570 -0.149 0.000 2.607 3 I HA 0.762 5.019 4.170 0.145 0.000 0.290 3 I C 0.436 176.499 176.117 -0.091 0.000 1.129 3 I CA -0.451 60.723 61.300 -0.210 0.000 1.042 3 I CB 2.139 39.945 38.000 -0.324 0.000 1.242 3 I HN 0.951 nan 8.210 nan 0.000 0.421 4 G N 5.364 114.130 108.800 -0.057 0.000 2.435 4 G HA2 0.405 4.452 3.960 0.145 0.000 0.296 4 G HA3 0.405 4.452 3.960 0.145 0.000 0.296 4 G C -1.251 173.648 174.900 -0.002 0.000 1.240 4 G CA -0.825 44.265 45.100 -0.018 0.000 0.872 4 G HN 0.401 nan 8.290 nan 0.000 0.480 5 I N 1.647 122.228 120.570 0.019 0.000 2.483 5 I HA 0.121 4.378 4.170 0.145 0.000 0.291 5 I C 0.862 176.999 176.117 0.032 0.000 1.112 5 I CA 0.163 61.480 61.300 0.029 0.000 1.350 5 I CB 1.194 39.229 38.000 0.057 0.000 1.419 5 I HN 0.622 nan 8.210 nan 0.000 0.523 6 D N 5.784 126.200 120.400 0.027 0.000 2.216 6 D HA 0.048 4.775 4.640 0.145 0.000 0.208 6 D C 0.175 176.502 176.300 0.045 0.000 0.960 6 D CA 1.299 55.310 54.000 0.019 0.000 0.861 6 D CB 0.533 41.344 40.800 0.018 0.000 0.985 6 D HN 0.411 nan 8.370 nan 0.000 0.493 7 K N -0.197 120.242 120.400 0.065 0.000 2.502 7 K HA 0.556 4.963 4.320 0.145 0.000 0.257 7 K C -1.309 175.355 176.600 0.106 0.000 0.938 7 K CA -0.809 55.537 56.287 0.098 0.000 0.819 7 K CB 3.093 35.645 32.500 0.088 0.000 1.333 7 K HN -0.031 nan 8.250 nan 0.000 0.434 8 I N 1.151 121.812 120.570 0.151 0.000 2.841 8 I HA 0.460 4.717 4.170 0.145 0.000 0.298 8 I C -2.079 174.177 176.117 0.232 0.000 1.304 8 I CA -0.395 61.005 61.300 0.167 0.000 1.019 8 I CB 2.365 40.472 38.000 0.178 0.000 1.282 8 I HN 0.810 nan 8.210 nan 0.000 0.432 9 N N 4.364 123.199 118.700 0.225 0.000 2.961 9 N HA 0.617 5.444 4.740 0.145 0.000 0.245 9 N C -1.867 173.801 175.510 0.264 0.000 1.404 9 N CA -0.462 52.749 53.050 0.269 0.000 0.880 9 N CB 1.641 40.264 38.487 0.226 0.000 1.461 9 N HN 0.493 nan 8.380 nan 0.000 0.510 10 F N -0.182 119.794 119.950 0.044 0.000 2.650 10 F HA 0.796 5.408 4.527 0.143 0.000 0.320 10 F C -1.774 174.114 175.800 0.146 0.000 1.091 10 F CA -0.937 57.099 58.000 0.059 0.000 0.962 10 F CB 1.196 40.185 39.000 -0.017 0.000 1.363 10 F HN 0.453 nan 8.300 nan 0.000 0.482 11 Y N 1.898 122.254 120.300 0.094 0.000 2.504 11 Y HA 0.701 5.337 4.550 0.143 0.000 0.344 11 Y C -1.729 174.266 175.900 0.158 0.000 1.023 11 Y CA -1.155 56.937 58.100 -0.014 0.000 1.020 11 Y CB 2.038 40.511 38.460 0.022 0.000 1.282 11 Y HN 0.867 nan 8.280 nan 0.000 0.454 12 V N 2.797 122.297 119.914 -0.690 0.000 3.007 12 V HA 0.786 4.993 4.120 0.145 0.000 0.311 12 V C -2.888 172.727 176.094 -0.798 0.000 1.120 12 V CA -2.596 59.455 62.300 -0.415 0.000 0.980 12 V CB 1.803 33.577 31.823 -0.082 0.000 1.033 12 V HN 0.697 nan 8.190 nan 0.000 0.429 13 P HA 0.168 nan 4.420 nan 0.000 0.269 13 P C 0.261 177.419 177.300 -0.237 0.000 1.215 13 P CA -0.296 62.677 63.100 -0.211 0.000 0.780 13 P CB 0.706 32.388 31.700 -0.030 0.000 0.898 14 K N 0.688 120.913 120.400 -0.291 0.000 2.574 14 K HA -0.063 4.344 4.320 0.145 0.000 0.193 14 K C -0.373 175.992 176.600 -0.392 0.000 1.035 14 K CA 0.820 56.887 56.287 -0.367 0.000 0.982 14 K CB -0.489 31.727 32.500 -0.473 0.000 0.795 14 K HN 0.338 nan 8.250 nan 0.000 0.491 15 Y N 0.383 120.643 120.300 -0.066 0.000 2.562 15 Y HA 0.433 5.069 4.550 0.145 0.000 0.343 15 Y C -0.526 175.372 175.900 -0.002 0.000 1.025 15 Y CA -1.805 56.226 58.100 -0.115 0.000 1.082 15 Y CB 1.496 39.767 38.460 -0.314 0.000 1.264 15 Y HN 0.127 nan 8.280 nan 0.000 0.478 16 Y N -1.219 119.150 120.300 0.115 0.000 2.604 16 Y HA 0.673 5.310 4.550 0.144 0.000 0.331 16 Y C -2.293 173.616 175.900 0.016 0.000 1.158 16 Y CA -1.522 56.597 58.100 0.032 0.000 1.056 16 Y CB 0.591 39.062 38.460 0.019 0.000 1.330 16 Y HN 0.529 nan 8.280 nan 0.000 0.457 17 V N 3.213 123.174 119.914 0.078 0.000 2.483 17 V HA 0.359 4.566 4.120 0.145 0.000 0.295 17 V C -0.550 175.628 176.094 0.140 0.000 1.035 17 V CA -0.523 61.763 62.300 -0.024 0.000 0.896 17 V CB 1.484 33.175 31.823 -0.221 0.000 0.986 17 V HN 0.978 nan 8.190 nan 0.000 0.447 18 D N 6.154 126.636 120.400 0.137 0.000 2.383 18 D HA 0.057 4.784 4.640 0.145 0.000 0.252 18 D C 1.056 177.412 176.300 0.094 0.000 1.166 18 D CA -0.462 53.643 54.000 0.176 0.000 0.879 18 D CB 1.391 42.286 40.800 0.158 0.000 1.164 18 D HN 0.522 nan 8.370 nan 0.000 0.462 19 M N 3.506 123.162 119.600 0.093 0.000 2.213 19 M HA -0.145 4.422 4.480 0.145 0.000 0.263 19 M C 2.049 178.472 176.300 0.206 0.000 1.062 19 M CA 0.899 56.269 55.300 0.118 0.000 1.105 19 M CB -1.297 31.355 32.600 0.088 0.000 1.385 19 M HN 0.565 nan 8.290 nan 0.000 0.417 20 A N 0.178 123.074 122.820 0.127 0.000 1.898 20 A HA -0.149 4.258 4.320 0.145 0.000 0.216 20 A C 2.263 179.884 177.584 0.061 0.000 1.181 20 A CA 1.331 53.415 52.037 0.079 0.000 0.620 20 A CB -0.356 18.677 19.000 0.054 0.000 0.819 20 A HN 0.289 nan 8.150 nan 0.000 0.442 21 K N -0.592 119.848 120.400 0.067 0.000 2.057 21 K HA -0.102 4.305 4.320 0.145 0.000 0.207 21 K C 1.895 178.531 176.600 0.059 0.000 1.049 21 K CA 1.262 57.578 56.287 0.049 0.000 0.931 21 K CB -0.786 31.741 32.500 0.045 0.000 0.714 21 K HN 0.463 nan 8.250 nan 0.000 0.440 22 L N 1.105 122.382 121.223 0.091 0.000 2.093 22 L HA -0.066 4.361 4.340 0.145 0.000 0.208 22 L C 2.181 179.167 176.870 0.193 0.000 1.085 22 L CA 1.808 56.723 54.840 0.125 0.000 0.755 22 L CB -0.735 41.377 42.059 0.089 0.000 0.904 22 L HN 0.128 nan 8.230 nan 0.000 0.435 23 A N -0.538 122.390 122.820 0.181 0.000 1.865 23 A HA -0.244 4.163 4.320 0.145 0.000 0.217 23 A C 2.147 179.653 177.584 -0.130 0.000 1.191 23 A CA 1.953 53.879 52.037 -0.184 0.000 0.623 23 A CB -0.705 18.017 19.000 -0.464 0.000 0.826 23 A HN 0.613 nan 8.150 nan 0.000 0.444 24 E N -0.321 119.841 120.200 -0.064 0.000 2.038 24 E HA -0.151 4.286 4.350 0.145 0.000 0.195 24 E C 2.350 178.937 176.600 -0.023 0.000 1.000 24 E CA 1.048 57.419 56.400 -0.049 0.000 0.803 24 E CB -0.372 29.313 29.700 -0.025 0.000 0.750 24 E HN 0.598 nan 8.360 nan 0.000 0.448 25 A N 1.430 124.256 122.820 0.009 0.000 1.986 25 A HA -0.183 4.224 4.320 0.145 0.000 0.220 25 A C 1.989 179.585 177.584 0.019 0.000 1.171 25 A CA 1.254 53.305 52.037 0.022 0.000 0.640 25 A CB -0.287 18.743 19.000 0.049 0.000 0.811 25 A HN 0.020 nan 8.150 nan 0.000 0.451 26 R N -1.594 118.919 120.500 0.022 0.000 2.310 26 R HA 0.204 4.631 4.340 0.145 0.000 0.202 26 R C 0.965 177.248 176.300 -0.029 0.000 0.933 26 R CA 1.065 57.176 56.100 0.019 0.000 1.054 26 R CB -1.002 29.348 30.300 0.083 0.000 0.985 26 R HN 0.968 nan 8.270 nan 0.000 0.489 27 Q N -0.379 119.390 119.800 -0.052 0.000 2.464 27 Q HA -0.120 4.307 4.340 0.145 0.000 0.304 27 Q C -0.219 175.718 176.000 -0.106 0.000 1.401 27 Q CA 0.978 56.741 55.803 -0.067 0.000 0.806 27 Q CB -3.034 25.678 28.738 -0.043 0.000 1.134 27 Q HN 0.351 nan 8.270 nan 0.000 0.411 28 V N -3.030 116.779 119.914 -0.175 0.000 3.114 28 V HA 0.876 5.083 4.120 0.145 0.000 0.308 28 V C -0.230 175.688 176.094 -0.293 0.000 1.168 28 V CA -0.790 61.361 62.300 -0.249 0.000 1.015 28 V CB 2.562 34.161 31.823 -0.373 0.000 1.050 28 V HN 0.636 nan 8.190 nan 0.000 0.433 29 D N 3.003 123.249 120.400 -0.257 0.000 2.434 29 D HA 0.275 5.003 4.640 0.145 0.000 0.252 29 D C -1.627 174.488 176.300 -0.308 0.000 1.185 29 D CA -1.402 52.468 54.000 -0.216 0.000 0.886 29 D CB 1.890 42.599 40.800 -0.153 0.000 1.148 29 D HN 0.399 nan 8.370 nan 0.000 0.483 30 P HA -0.141 nan 4.420 nan 0.000 0.216 30 P C 0.844 178.059 177.300 -0.141 0.000 1.150 30 P CA 0.906 63.877 63.100 -0.214 0.000 0.843 30 P CB 0.231 31.876 31.700 -0.093 0.000 0.787 31 N N -0.532 118.106 118.700 -0.104 0.000 2.443 31 N HA -0.157 4.670 4.740 0.145 0.000 0.184 31 N C 1.555 177.035 175.510 -0.050 0.000 1.037 31 N CA 0.861 53.879 53.050 -0.054 0.000 0.896 31 N CB -0.410 38.048 38.487 -0.047 0.000 0.959 31 N HN 0.315 nan 8.380 nan 0.000 0.442 32 K N -0.147 120.179 120.400 -0.122 0.000 2.097 32 K HA -0.073 4.334 4.320 0.145 0.000 0.205 32 K C 1.151 177.810 176.600 0.099 0.000 1.050 32 K CA 0.948 57.185 56.287 -0.083 0.000 0.938 32 K CB 0.039 32.415 32.500 -0.206 0.000 0.718 32 K HN -0.061 nan 8.250 nan 0.000 0.442 33 F N 1.067 120.969 119.950 -0.079 0.000 2.164 33 F HA 0.049 4.665 4.527 0.147 0.000 0.287 33 F C 2.065 177.820 175.800 -0.075 0.000 1.086 33 F CA 0.444 58.389 58.000 -0.091 0.000 1.249 33 F CB -0.991 37.958 39.000 -0.085 0.000 1.059 33 F HN -0.094 nan 8.300 nan 0.000 0.490 34 L N -0.524 120.789 121.223 0.150 0.000 2.079 34 L HA -0.221 4.206 4.340 0.145 0.000 0.210 34 L C 2.044 178.928 176.870 0.023 0.000 1.081 34 L CA 1.008 55.883 54.840 0.058 0.000 0.752 34 L CB -0.401 41.681 42.059 0.038 0.000 0.896 34 L HN 0.113 nan 8.230 nan 0.000 0.433 35 I N -1.442 119.143 120.570 0.024 0.000 3.366 35 I HA 0.110 4.367 4.170 0.145 0.000 0.267 35 I C 2.586 178.713 176.117 0.016 0.000 1.149 35 I CA 1.090 62.395 61.300 0.008 0.000 1.436 35 I CB -1.829 36.169 38.000 -0.003 0.000 1.379 35 I HN 0.085 nan 8.210 nan 0.000 0.460 36 G N 3.289 112.100 108.800 0.018 0.000 2.553 36 G HA2 -0.263 3.784 3.960 0.145 0.000 0.218 36 G HA3 -0.263 3.784 3.960 0.145 0.000 0.218 36 G C 1.537 176.454 174.900 0.027 0.000 1.195 36 G CA 1.738 46.847 45.100 0.015 0.000 0.779 36 G HN 0.545 nan 8.290 nan 0.000 0.577 37 I N -3.286 117.299 120.570 0.026 0.000 3.854 37 I HA 0.490 4.747 4.170 0.145 0.000 0.312 37 I C 1.453 177.640 176.117 0.116 0.000 1.273 37 I CA 0.565 61.883 61.300 0.031 0.000 1.298 37 I CB 0.182 38.034 38.000 -0.246 0.000 1.071 37 I HN 0.363 nan 8.210 nan 0.000 0.428 38 G N 2.279 111.105 108.800 0.043 0.000 2.248 38 G HA2 -0.173 3.874 3.960 0.145 0.000 0.263 38 G HA3 -0.173 3.874 3.960 0.145 0.000 0.263 38 G C -0.375 174.492 174.900 -0.055 0.000 1.082 38 G CA -0.175 44.925 45.100 0.000 0.000 0.863 38 G HN 0.486 nan 8.290 nan 0.000 0.495 39 Q N -0.831 118.933 119.800 -0.061 0.000 2.353 39 Q HA 0.635 5.062 4.340 0.145 0.000 0.268 39 Q C 0.730 176.671 176.000 -0.097 0.000 1.045 39 Q CA -0.215 55.516 55.803 -0.121 0.000 0.811 39 Q CB 1.881 30.535 28.738 -0.140 0.000 1.305 39 Q HN 0.205 nan 8.270 nan 0.000 0.447 40 T N 0.232 114.696 114.554 -0.151 0.000 3.038 40 T HA 0.161 4.598 4.350 0.145 0.000 0.244 40 T C -0.226 174.488 174.700 0.023 0.000 1.016 40 T CA 0.426 62.496 62.100 -0.050 0.000 1.098 40 T CB 0.623 69.460 68.868 -0.052 0.000 0.954 40 T HN 0.388 nan 8.240 nan 0.000 0.469 41 E N 0.762 120.961 120.200 -0.002 0.000 2.292 41 E HA 0.469 4.906 4.350 0.145 0.000 0.272 41 E C -1.337 175.261 176.600 -0.002 0.000 0.881 41 E CA -0.404 56.017 56.400 0.035 0.000 0.754 41 E CB 2.673 32.325 29.700 -0.079 0.000 1.201 41 E HN 0.132 nan 8.360 nan 0.000 0.425 42 M N 2.422 122.037 119.600 0.026 0.000 2.205 42 M HA 0.534 5.101 4.480 0.145 0.000 0.344 42 M C -0.781 175.547 176.300 0.046 0.000 1.085 42 M CA -0.489 54.793 55.300 -0.029 0.000 1.001 42 M CB 1.088 33.602 32.600 -0.144 0.000 1.626 42 M HN 0.703 nan 8.290 nan 0.000 0.442 43 A N 4.674 127.515 122.820 0.036 0.000 2.520 43 A HA 0.447 4.854 4.320 0.145 0.000 0.245 43 A C -0.610 177.009 177.584 0.058 0.000 1.072 43 A CA -0.252 51.822 52.037 0.063 0.000 0.761 43 A CB 0.001 19.013 19.000 0.019 0.000 1.004 43 A HN 0.703 nan 8.150 nan 0.000 0.499 44 V N 3.109 123.071 119.914 0.080 0.000 2.417 44 V HA 0.297 4.504 4.120 0.145 0.000 0.291 44 V C 0.304 176.402 176.094 0.006 0.000 1.024 44 V CA -0.419 61.928 62.300 0.079 0.000 0.861 44 V CB 1.763 33.629 31.823 0.072 0.000 0.985 44 V HN 0.885 nan 8.190 nan 0.000 0.436 45 S N 7.754 123.446 115.700 -0.013 0.000 2.439 45 S HA 0.398 4.955 4.470 0.145 0.000 0.282 45 S C -2.256 172.413 174.600 0.114 0.000 1.170 45 S CA -0.739 57.458 58.200 -0.006 0.000 1.054 45 S CB 0.963 64.033 63.200 -0.217 0.000 0.956 45 S HN 0.651 nan 8.310 nan 0.000 0.490 46 P HA 0.228 nan 4.420 nan 0.000 0.286 46 P C 0.827 178.335 177.300 0.347 0.000 1.261 46 P CA -0.547 62.713 63.100 0.267 0.000 0.821 46 P CB 1.105 32.958 31.700 0.255 0.000 1.013 47 V N 1.861 121.947 119.914 0.286 0.000 2.453 47 V HA -0.246 3.961 4.120 0.145 0.000 0.252 47 V C 2.141 178.229 176.094 -0.011 0.000 1.068 47 V CA 2.334 64.635 62.300 0.002 0.000 1.070 47 V CB -1.442 30.246 31.823 -0.226 0.000 0.664 47 V HN 0.721 nan 8.190 nan 0.000 0.461 48 N N 0.018 118.799 118.700 0.135 0.000 2.501 48 N HA -0.090 4.737 4.740 0.145 0.000 0.195 48 N C 0.364 176.054 175.510 0.300 0.000 1.213 48 N CA 0.436 53.626 53.050 0.234 0.000 0.864 48 N CB -0.027 38.563 38.487 0.171 0.000 0.999 48 N HN 0.417 nan 8.380 nan 0.000 0.454 49 Q N 1.526 121.492 119.800 0.277 0.000 2.347 49 Q HA 0.217 4.644 4.340 0.145 0.000 0.265 49 Q C -1.081 175.128 176.000 0.347 0.000 1.024 49 Q CA -0.457 55.545 55.803 0.331 0.000 0.731 49 Q CB 1.812 30.752 28.738 0.336 0.000 1.245 49 Q HN 0.462 nan 8.270 nan 0.000 0.472 50 D N 0.204 120.792 120.400 0.313 0.000 2.506 50 D HA 0.233 4.960 4.640 0.145 0.000 0.254 50 D C 1.432 177.890 176.300 0.264 0.000 1.089 50 D CA -0.803 53.369 54.000 0.288 0.000 1.050 50 D CB 0.661 41.587 40.800 0.209 0.000 1.221 50 D HN 0.453 nan 8.370 nan 0.000 0.589 51 I N -1.683 119.021 120.570 0.223 0.000 2.423 51 I HA -0.208 4.049 4.170 0.145 0.000 0.254 51 I C 1.418 177.594 176.117 0.098 0.000 1.151 51 I CA 0.867 62.264 61.300 0.163 0.000 1.421 51 I CB -0.366 37.718 38.000 0.140 0.000 1.079 51 I HN 0.106 nan 8.210 nan 0.000 0.431 52 V N 2.167 122.135 119.914 0.090 0.000 2.283 52 V HA -0.232 3.975 4.120 0.145 0.000 0.243 52 V C 3.032 179.046 176.094 -0.133 0.000 1.039 52 V CA 2.268 64.524 62.300 -0.072 0.000 1.016 52 V CB -0.746 30.966 31.823 -0.186 0.000 0.650 52 V HN 0.726 nan 8.190 nan 0.000 0.449 53 S N -0.123 115.607 115.700 0.049 0.000 2.368 53 S HA -0.235 4.322 4.470 0.145 0.000 0.225 53 S C 2.008 176.617 174.600 0.014 0.000 1.030 53 S CA 1.790 60.043 58.200 0.089 0.000 0.999 53 S CB -0.552 62.862 63.200 0.357 0.000 0.844 53 S HN 0.476 nan 8.310 nan 0.000 0.459 54 M N 1.492 121.152 119.600 0.100 0.000 2.117 54 M HA -0.004 4.563 4.480 0.145 0.000 0.262 54 M C 2.618 178.948 176.300 0.049 0.000 1.065 54 M CA 1.584 56.970 55.300 0.143 0.000 1.114 54 M CB -1.205 31.569 32.600 0.290 0.000 1.361 54 M HN 0.592 nan 8.290 nan 0.000 0.408 55 G N 0.103 108.907 108.800 0.007 0.000 2.421 55 G HA2 -0.143 3.904 3.960 0.145 0.000 0.216 55 G HA3 -0.143 3.904 3.960 0.145 0.000 0.216 55 G C 1.631 176.455 174.900 -0.128 0.000 1.171 55 G CA 1.030 46.106 45.100 -0.041 0.000 0.775 55 G HN 0.534 nan 8.290 nan 0.000 0.543 56 A N 1.149 123.814 122.820 -0.258 0.000 1.902 56 A HA -0.108 4.299 4.320 0.145 0.000 0.217 56 A C 2.290 179.748 177.584 -0.210 0.000 1.181 56 A CA 1.912 53.686 52.037 -0.439 0.000 0.623 56 A CB -0.453 17.927 19.000 -1.033 0.000 0.818 56 A HN 0.352 nan 8.150 nan 0.000 0.443 57 N N 0.383 118.993 118.700 -0.151 0.000 2.188 57 N HA -0.096 4.731 4.740 0.145 0.000 0.184 57 N C 1.913 177.379 175.510 -0.074 0.000 1.018 57 N CA 1.494 54.440 53.050 -0.173 0.000 0.858 57 N CB -0.549 37.464 38.487 -0.789 0.000 0.989 57 N HN 0.471 nan 8.380 nan 0.000 0.426 58 A N 0.901 123.720 122.820 -0.002 0.000 1.902 58 A HA 0.022 4.429 4.320 0.145 0.000 0.217 58 A C 2.315 179.933 177.584 0.057 0.000 1.181 58 A CA 1.959 54.053 52.037 0.095 0.000 0.623 58 A CB -0.684 18.399 19.000 0.138 0.000 0.818 58 A HN 0.324 nan 8.150 nan 0.000 0.443 59 A N 0.702 123.527 122.820 0.009 0.000 1.970 59 A HA -0.056 4.351 4.320 0.145 0.000 0.216 59 A C 2.044 179.637 177.584 0.016 0.000 1.170 59 A CA 1.560 53.597 52.037 0.001 0.000 0.645 59 A CB -0.463 18.508 19.000 -0.049 0.000 0.816 59 A HN 0.709 nan 8.150 nan 0.000 0.447 60 K N -0.052 120.369 120.400 0.034 0.000 2.074 60 K HA -0.230 4.177 4.320 0.145 0.000 0.209 60 K C 0.675 177.311 176.600 0.060 0.000 1.048 60 K CA 1.871 58.207 56.287 0.083 0.000 0.926 60 K CB -0.545 32.074 32.500 0.198 0.000 0.713 60 K HN 0.267 nan 8.250 nan 0.000 0.444 61 D N 1.118 121.550 120.400 0.053 0.000 2.348 61 D HA -0.042 4.685 4.640 0.145 0.000 0.216 61 D C 1.885 178.211 176.300 0.043 0.000 0.970 61 D CA 1.160 55.185 54.000 0.041 0.000 0.889 61 D CB 0.048 40.871 40.800 0.038 0.000 0.912 61 D HN 0.657 nan 8.370 nan 0.000 0.524 62 I N -3.157 117.444 120.570 0.051 0.000 4.181 62 I HA 0.141 4.398 4.170 0.145 0.000 0.331 62 I C 0.193 176.334 176.117 0.041 0.000 1.312 62 I CA -0.225 61.108 61.300 0.055 0.000 1.146 62 I CB 0.527 38.571 38.000 0.074 0.000 1.074 62 I HN -0.307 nan 8.210 nan 0.000 0.402 63 I N 4.151 124.738 120.570 0.029 0.000 2.352 63 I HA 0.204 4.461 4.170 0.145 0.000 0.290 63 I C 0.842 176.969 176.117 0.016 0.000 1.036 63 I CA 0.323 61.632 61.300 0.016 0.000 1.336 63 I CB 1.005 39.004 38.000 -0.002 0.000 1.407 63 I HN 0.311 nan 8.210 nan 0.000 0.497 64 T N 1.577 116.141 114.554 0.017 0.000 2.893 64 T HA 0.330 4.767 4.350 0.145 0.000 0.279 64 T C 0.868 175.572 174.700 0.007 0.000 0.991 64 T CA -0.659 61.450 62.100 0.015 0.000 0.950 64 T CB 1.631 70.513 68.868 0.022 0.000 1.223 64 T HN 0.440 nan 8.240 nan 0.000 0.585 65 D N 0.228 120.632 120.400 0.006 0.000 2.117 65 D HA -0.082 4.645 4.640 0.145 0.000 0.198 65 D C 2.405 178.708 176.300 0.006 0.000 0.982 65 D CA 1.620 55.621 54.000 0.002 0.000 0.828 65 D CB -0.342 40.459 40.800 0.002 0.000 0.967 65 D HN 0.793 nan 8.370 nan 0.000 0.464 66 E N 1.069 121.276 120.200 0.013 0.000 2.150 66 E HA -0.157 4.280 4.350 0.145 0.000 0.193 66 E C 1.445 178.057 176.600 0.020 0.000 0.985 66 E CA 1.149 57.559 56.400 0.017 0.000 0.814 66 E CB -0.612 29.100 29.700 0.021 0.000 0.752 66 E HN 0.311 nan 8.360 nan 0.000 0.466 67 D N 1.242 121.653 120.400 0.018 0.000 2.117 67 D HA -0.050 4.677 4.640 0.145 0.000 0.198 67 D C 1.968 178.274 176.300 0.011 0.000 0.982 67 D CA 1.581 55.593 54.000 0.020 0.000 0.828 67 D CB -0.337 40.473 40.800 0.017 0.000 0.967 67 D HN 0.416 nan 8.370 nan 0.000 0.464 68 K N 0.684 121.082 120.400 -0.004 0.000 2.211 68 K HA -0.098 4.309 4.320 0.145 0.000 0.204 68 K C 2.141 178.738 176.600 -0.006 0.000 1.047 68 K CA 0.815 57.087 56.287 -0.025 0.000 0.935 68 K CB 0.179 32.654 32.500 -0.042 0.000 0.728 68 K HN -0.062 nan 8.250 nan 0.000 0.452 69 K N 0.590 120.998 120.400 0.013 0.000 2.262 69 K HA 0.069 4.476 4.320 0.145 0.000 0.200 69 K C 1.581 178.214 176.600 0.054 0.000 1.049 69 K CA 0.789 57.096 56.287 0.032 0.000 0.979 69 K CB 0.130 32.648 32.500 0.030 0.000 0.773 69 K HN 0.251 nan 8.250 nan 0.000 0.474 70 K N -0.036 120.393 120.400 0.049 0.000 2.367 70 K HA 0.302 4.709 4.320 0.145 0.000 0.194 70 K C 0.357 177.007 176.600 0.083 0.000 1.027 70 K CA 0.011 56.336 56.287 0.064 0.000 1.075 70 K CB 0.285 32.815 32.500 0.050 0.000 0.845 70 K HN 0.224 nan 8.250 nan 0.000 0.529 71 I N 1.505 122.119 120.570 0.073 0.000 2.436 71 I HA -0.009 4.248 4.170 0.145 0.000 0.289 71 I C 1.238 177.420 176.117 0.108 0.000 1.083 71 I CA 0.037 61.384 61.300 0.079 0.000 1.372 71 I CB 1.245 39.272 38.000 0.044 0.000 1.408 71 I HN 0.173 nan 8.210 nan 0.000 0.516 72 G N 7.233 116.114 108.800 0.135 0.000 3.020 72 G HA2 0.314 4.361 3.960 0.145 0.000 0.217 72 G HA3 0.314 4.361 3.960 0.145 0.000 0.217 72 G C 0.438 175.346 174.900 0.012 0.000 1.144 72 G CA -0.042 45.147 45.100 0.149 0.000 0.760 72 G HN 0.473 nan 8.290 nan 0.000 0.548 73 M N 0.537 120.106 119.600 -0.052 0.000 2.365 73 M HA 0.334 4.901 4.480 0.145 0.000 0.287 73 M C -1.870 174.350 176.300 -0.134 0.000 1.154 73 M CA -0.483 54.730 55.300 -0.146 0.000 0.941 73 M CB 3.208 35.627 32.600 -0.303 0.000 1.704 73 M HN -0.276 nan 8.290 nan 0.000 0.479 74 V N 4.472 124.282 119.914 -0.172 0.000 2.376 74 V HA 0.551 4.758 4.120 0.145 0.000 0.287 74 V C -0.562 175.307 176.094 -0.375 0.000 1.015 74 V CA -0.403 61.785 62.300 -0.187 0.000 0.834 74 V CB 1.732 33.507 31.823 -0.079 0.000 1.001 74 V HN 0.689 nan 8.190 nan 0.000 0.428 75 I N 5.114 125.430 120.570 -0.424 0.000 2.404 75 I HA 0.531 4.788 4.170 0.145 0.000 0.293 75 I C -0.554 175.347 176.117 -0.359 0.000 0.992 75 I CA -0.872 60.062 61.300 -0.610 0.000 1.149 75 I CB 2.153 39.769 38.000 -0.640 0.000 1.315 75 I HN 0.240 nan 8.210 nan 0.000 0.446 76 V N 5.472 125.199 119.914 -0.312 0.000 2.384 76 V HA 0.614 4.821 4.120 0.145 0.000 0.287 76 V C 0.215 176.236 176.094 -0.122 0.000 1.020 76 V CA -0.545 61.653 62.300 -0.171 0.000 0.850 76 V CB 1.581 33.335 31.823 -0.116 0.000 0.987 76 V HN 0.828 nan 8.190 nan 0.000 0.436 77 A N 3.748 126.514 122.820 -0.089 0.000 2.276 77 A HA 0.869 5.276 4.320 0.145 0.000 0.316 77 A C -0.066 177.523 177.584 0.008 0.000 1.229 77 A CA -0.313 51.694 52.037 -0.051 0.000 0.851 77 A CB 1.376 20.332 19.000 -0.072 0.000 1.165 77 A HN 0.851 nan 8.150 nan 0.000 0.513 78 T N 0.501 115.074 114.554 0.031 0.000 2.827 78 T HA 0.456 4.893 4.350 0.145 0.000 0.328 78 T C -0.672 174.074 174.700 0.077 0.000 1.598 78 T CA 0.156 62.302 62.100 0.078 0.000 1.043 78 T CB 1.168 70.085 68.868 0.083 0.000 1.447 78 T HN 0.837 nan 8.240 nan 0.000 0.491 79 E N 0.814 121.081 120.200 0.113 0.000 2.876 79 E HA 0.386 4.823 4.350 0.145 0.000 0.208 79 E C -0.332 176.352 176.600 0.139 0.000 0.981 79 E CA -0.549 55.901 56.400 0.084 0.000 1.174 79 E CB 0.579 30.276 29.700 -0.005 0.000 1.047 79 E HN 0.224 nan 8.360 nan 0.000 0.477 80 S N 0.997 116.797 115.700 0.166 0.000 2.668 80 S HA 0.448 5.005 4.470 0.145 0.000 0.244 80 S C 0.271 174.953 174.600 0.137 0.000 1.140 80 S CA -0.254 58.055 58.200 0.181 0.000 1.134 80 S CB 0.849 64.186 63.200 0.229 0.000 0.954 80 S HN 0.485 nan 8.310 nan 0.000 0.490 81 A N 1.345 124.228 122.820 0.104 0.000 2.531 81 A HA 0.305 4.712 4.320 0.145 0.000 0.236 81 A C 1.366 178.997 177.584 0.079 0.000 1.062 81 A CA -0.034 52.053 52.037 0.083 0.000 0.760 81 A CB 0.114 19.153 19.000 0.066 0.000 0.995 81 A HN 0.802 nan 8.150 nan 0.000 0.501 82 V N -1.329 118.629 119.914 0.074 0.000 3.644 82 V HA 0.267 4.474 4.120 0.145 0.000 0.267 82 V C 0.362 176.486 176.094 0.050 0.000 1.277 82 V CA 0.823 63.161 62.300 0.064 0.000 1.096 82 V CB -0.224 31.645 31.823 0.077 0.000 0.828 82 V HN 0.760 nan 8.190 nan 0.000 0.446 83 D N -0.294 120.136 120.400 0.050 0.000 2.738 83 D HA 0.656 5.383 4.640 0.145 0.000 0.237 83 D C 0.608 176.931 176.300 0.039 0.000 1.123 83 D CA 0.256 54.280 54.000 0.041 0.000 0.856 83 D CB 2.787 43.612 40.800 0.042 0.000 1.552 83 D HN 0.087 nan 8.370 nan 0.000 0.480 84 A N 1.944 124.784 122.820 0.034 0.000 2.169 84 A HA 0.312 4.719 4.320 0.145 0.000 0.212 84 A C 1.212 178.814 177.584 0.031 0.000 1.153 84 A CA 1.544 53.601 52.037 0.033 0.000 0.756 84 A CB 0.169 19.187 19.000 0.030 0.000 0.813 84 A HN 0.519 nan 8.150 nan 0.000 0.471 85 A N -0.699 122.138 122.820 0.029 0.000 1.971 85 A HA 0.347 4.754 4.320 0.145 0.000 0.200 85 A C 0.992 178.593 177.584 0.028 0.000 1.658 85 A CA 0.390 52.443 52.037 0.026 0.000 0.962 85 A CB -0.117 18.895 19.000 0.021 0.000 1.053 85 A HN 0.258 nan 8.150 nan 0.000 0.533 86 K N 1.578 121.994 120.400 0.028 0.000 2.412 86 K HA 0.450 4.857 4.320 0.145 0.000 0.284 86 K C -0.081 176.536 176.600 0.029 0.000 1.046 86 K CA 0.144 56.447 56.287 0.026 0.000 0.999 86 K CB 0.505 33.020 32.500 0.026 0.000 0.941 86 K HN 0.372 nan 8.250 nan 0.000 0.474 87 A N 3.959 126.795 122.820 0.027 0.000 2.454 87 A HA 0.306 4.713 4.320 0.145 0.000 0.260 87 A C 1.126 178.709 177.584 -0.001 0.000 1.106 87 A CA 0.315 52.366 52.037 0.023 0.000 0.780 87 A CB 0.632 19.655 19.000 0.039 0.000 1.044 87 A HN 0.975 nan 8.150 nan 0.000 0.498 88 A N 2.738 125.556 122.820 -0.005 0.000 2.076 88 A HA 0.110 4.517 4.320 0.145 0.000 0.220 88 A C 2.204 179.751 177.584 -0.062 0.000 1.160 88 A CA 2.028 54.052 52.037 -0.023 0.000 0.653 88 A CB -0.642 18.352 19.000 -0.010 0.000 0.801 88 A HN 1.670 nan 8.150 nan 0.000 0.455 89 A N -0.559 122.218 122.820 -0.071 0.000 2.019 89 A HA 0.033 4.440 4.320 0.145 0.000 0.219 89 A C 2.126 179.670 177.584 -0.067 0.000 1.164 89 A CA 1.638 53.616 52.037 -0.098 0.000 0.644 89 A CB -0.640 18.268 19.000 -0.153 0.000 0.805 89 A HN 0.370 nan 8.150 nan 0.000 0.449 90 V N -0.480 119.402 119.914 -0.054 0.000 2.358 90 V HA -0.281 3.926 4.120 0.145 0.000 0.246 90 V C 2.650 178.731 176.094 -0.021 0.000 1.047 90 V CA 2.275 64.550 62.300 -0.042 0.000 1.035 90 V CB -0.829 30.974 31.823 -0.034 0.000 0.658 90 V HN 0.600 nan 8.190 nan 0.000 0.452 91 Q N -0.132 119.631 119.800 -0.062 0.000 2.079 91 Q HA -0.059 4.368 4.340 0.145 0.000 0.200 91 Q C 2.108 177.989 176.000 -0.199 0.000 0.974 91 Q CA 1.699 57.430 55.803 -0.120 0.000 0.840 91 Q CB -0.352 28.286 28.738 -0.167 0.000 0.898 91 Q HN 0.568 nan 8.270 nan 0.000 0.430 92 I N 0.223 120.669 120.570 -0.207 0.000 2.179 92 I HA -0.320 3.937 4.170 0.145 0.000 0.242 92 I C 2.550 178.554 176.117 -0.189 0.000 1.088 92 I CA 1.464 62.605 61.300 -0.264 0.000 1.357 92 I CB -0.581 37.289 38.000 -0.216 0.000 1.051 92 I HN 0.430 nan 8.210 nan 0.000 0.409 93 H N 1.511 120.472 119.070 -0.181 0.000 2.390 93 H HA -0.237 4.407 4.556 0.147 0.000 0.298 93 H C 1.964 177.214 175.328 -0.131 0.000 1.106 93 H CA 2.402 58.366 56.048 -0.141 0.000 1.297 93 H CB -0.132 29.562 29.762 -0.113 0.000 1.375 93 H HN 0.330 nan 8.280 nan 0.000 0.509 94 N N 0.588 119.256 118.700 -0.053 0.000 2.080 94 N HA -0.101 4.726 4.740 0.145 0.000 0.189 94 N C 2.463 177.885 175.510 -0.147 0.000 1.036 94 N CA 1.477 54.476 53.050 -0.085 0.000 0.846 94 N CB -0.529 37.945 38.487 -0.021 0.000 1.015 94 N HN 0.353 nan 8.380 nan 0.000 0.423 95 L N 0.144 121.247 121.223 -0.201 0.000 2.079 95 L HA -0.131 4.296 4.340 0.145 0.000 0.210 95 L C 1.937 178.714 176.870 -0.154 0.000 1.081 95 L CA 0.893 55.604 54.840 -0.215 0.000 0.752 95 L CB -0.434 41.270 42.059 -0.592 0.000 0.896 95 L HN 0.261 nan 8.230 nan 0.000 0.433 96 L N -0.409 120.673 121.223 -0.236 0.000 2.554 96 L HA 0.126 4.553 4.340 0.145 0.000 0.226 96 L C 1.386 178.172 176.870 -0.140 0.000 1.137 96 L CA 0.423 55.170 54.840 -0.155 0.000 0.863 96 L CB -0.626 41.320 42.059 -0.189 0.000 0.985 96 L HN 0.479 nan 8.230 nan 0.000 0.451 97 G N 1.477 110.163 108.800 -0.190 0.000 2.221 97 G HA2 -0.287 3.760 3.960 0.145 0.000 0.265 97 G HA3 -0.287 3.760 3.960 0.145 0.000 0.265 97 G C 0.209 174.964 174.900 -0.242 0.000 1.041 97 G CA -0.057 44.932 45.100 -0.185 0.000 0.807 97 G HN 0.314 nan 8.290 nan 0.000 0.502 98 I N 0.387 120.701 120.570 -0.426 0.000 2.638 98 I HA 0.241 4.498 4.170 0.145 0.000 0.286 98 I C 1.262 177.199 176.117 -0.300 0.000 1.088 98 I CA -0.718 60.361 61.300 -0.368 0.000 1.397 98 I CB 0.743 38.507 38.000 -0.393 0.000 1.414 98 I HN 0.507 nan 8.210 nan 0.000 0.566 99 Q N 8.015 127.765 119.800 -0.084 0.000 2.333 99 Q HA 0.025 4.452 4.340 0.145 0.000 0.299 99 Q C -2.011 174.029 176.000 0.068 0.000 1.067 99 Q CA -0.687 55.103 55.803 -0.023 0.000 0.943 99 Q CB -0.279 28.479 28.738 0.034 0.000 1.233 99 Q HN 0.358 nan 8.270 nan 0.000 0.401 100 P HA -0.176 nan 4.420 nan 0.000 0.218 100 P C -0.427 176.704 177.300 -0.282 0.000 1.148 100 P CA 1.189 64.159 63.100 -0.216 0.000 0.822 100 P CB 0.042 31.436 31.700 -0.509 0.000 0.784 101 F N 1.207 121.200 119.950 0.071 0.000 2.659 101 F HA 0.454 5.066 4.527 0.142 0.000 0.360 101 F C 1.181 177.005 175.800 0.041 0.000 1.218 101 F CA -0.614 57.410 58.000 0.041 0.000 1.317 101 F CB -0.881 38.145 39.000 0.043 0.000 1.697 101 F HN -0.018 nan 8.300 nan 0.000 0.637 102 A N 1.225 124.106 122.820 0.102 0.000 2.498 102 A HA 0.799 5.206 4.320 0.145 0.000 0.298 102 A C -0.260 177.299 177.584 -0.041 0.000 1.075 102 A CA -1.093 50.971 52.037 0.046 0.000 0.714 102 A CB 1.435 20.471 19.000 0.061 0.000 1.299 102 A HN 0.398 nan 8.150 nan 0.000 0.407 103 R N -0.111 120.378 120.500 -0.018 0.000 2.357 103 R HA 0.517 4.944 4.340 0.145 0.000 0.296 103 R C -1.218 175.085 176.300 0.005 0.000 1.052 103 R CA -0.087 56.032 56.100 0.031 0.000 0.988 103 R CB 0.875 31.242 30.300 0.110 0.000 1.025 103 R HN 0.620 nan 8.270 nan 0.000 0.469 104 C N 4.380 123.701 119.300 0.035 0.000 2.397 104 C HA 0.683 5.230 4.460 0.145 0.000 0.325 104 C C -0.851 174.213 174.990 0.122 0.000 1.201 104 C CA -0.823 58.163 59.018 -0.054 0.000 1.377 104 C CB -0.221 27.429 27.740 -0.150 0.000 2.038 104 C HN 0.885 nan 8.230 nan 0.000 0.457 105 F N 0.273 120.170 119.950 -0.087 0.000 2.817 105 F HA 0.718 5.231 4.527 -0.024 0.000 0.317 105 F C -0.907 174.858 175.800 -0.058 0.000 1.168 105 F CA -1.085 56.875 58.000 -0.067 0.000 0.911 105 F CB 0.753 39.714 39.000 -0.066 0.000 1.337 105 F HN 0.366 nan 8.300 nan 0.000 0.464 106 E N 1.075 121.366 120.200 0.152 0.000 2.222 106 E HA 0.664 5.101 4.350 0.145 0.000 0.267 106 E C -1.310 175.387 176.600 0.162 0.000 0.963 106 E CA -1.202 55.225 56.400 0.045 0.000 0.837 106 E CB 2.284 32.012 29.700 0.046 0.000 1.183 106 E HN 0.596 nan 8.360 nan 0.000 0.403 107 M N 1.843 121.478 119.600 0.058 0.000 2.395 107 M HA 0.364 4.931 4.480 0.145 0.000 0.307 107 M C -0.851 175.468 176.300 0.031 0.000 1.091 107 M CA -0.663 54.682 55.300 0.075 0.000 0.919 107 M CB 2.105 34.723 32.600 0.031 0.000 1.662 107 M HN 0.115 nan 8.290 nan 0.000 0.440 108 K N 2.673 123.098 120.400 0.042 0.000 2.482 108 K HA 0.452 4.859 4.320 0.145 0.000 0.251 108 K C -1.530 175.097 176.600 0.046 0.000 0.936 108 K CA -0.159 56.150 56.287 0.037 0.000 0.791 108 K CB 1.777 34.304 32.500 0.046 0.000 1.213 108 K HN 0.637 nan 8.250 nan 0.000 0.428 109 E N 3.576 123.801 120.200 0.042 0.000 2.626 109 E HA 0.251 4.688 4.350 0.145 0.000 0.345 109 E C -0.472 176.135 176.600 0.011 0.000 1.060 109 E CA 0.603 57.038 56.400 0.058 0.000 0.808 109 E CB -0.553 29.252 29.700 0.175 0.000 1.366 109 E HN 0.911 nan 8.360 nan 0.000 0.399 110 A N 0.439 123.244 122.820 -0.026 0.000 5.483 110 A HA -0.369 4.038 4.320 0.145 0.000 0.309 110 A C 1.566 179.055 177.584 -0.158 0.000 1.898 110 A CA 1.136 53.101 52.037 -0.120 0.000 0.716 110 A CB -1.646 17.250 19.000 -0.173 0.000 1.309 110 A HN 0.918 nan 8.150 nan 0.000 0.380 111 C N -1.653 117.494 119.300 -0.256 0.000 2.626 111 C HA 0.296 4.843 4.460 0.145 0.000 0.266 111 C C 1.998 176.900 174.990 -0.148 0.000 1.317 111 C CA 1.045 59.937 59.018 -0.210 0.000 1.716 111 C CB -1.935 25.547 27.740 -0.430 0.000 1.819 111 C HN 0.674 nan 8.230 nan 0.000 0.578 112 Y N 2.380 122.529 120.300 -0.253 0.000 2.314 112 Y HA 0.135 4.772 4.550 0.145 0.000 0.294 112 Y C 2.342 178.203 175.900 -0.065 0.000 1.119 112 Y CA 1.011 59.000 58.100 -0.185 0.000 1.179 112 Y CB -0.672 37.654 38.460 -0.224 0.000 1.025 112 Y HN 0.197 nan 8.280 nan 0.000 0.541 113 A N 1.099 123.788 122.820 -0.218 0.000 2.023 113 A HA -0.336 4.071 4.320 0.145 0.000 0.223 113 A C 2.378 179.801 177.584 -0.268 0.000 1.180 113 A CA 2.398 54.277 52.037 -0.263 0.000 0.659 113 A CB -1.548 17.398 19.000 -0.090 0.000 0.817 113 A HN 0.671 nan 8.150 nan 0.000 0.466 114 A N -1.853 120.864 122.820 -0.172 0.000 2.066 114 A HA 0.056 4.463 4.320 0.145 0.000 0.218 114 A C 2.207 179.639 177.584 -0.254 0.000 1.157 114 A CA 1.962 53.885 52.037 -0.190 0.000 0.670 114 A CB -0.829 18.091 19.000 -0.133 0.000 0.804 114 A HN 0.461 nan 8.150 nan 0.000 0.453 115 T N 0.815 115.234 114.554 -0.224 0.000 2.732 115 T HA -0.054 4.383 4.350 0.145 0.000 0.261 115 T C -0.298 174.218 174.700 -0.307 0.000 1.040 115 T CA 1.567 63.553 62.100 -0.190 0.000 1.145 115 T CB -0.967 67.838 68.868 -0.104 0.000 0.866 115 T HN 0.461 nan 8.240 nan 0.000 0.427 116 P HA 0.041 nan 4.420 nan 0.000 0.222 116 P C 1.242 178.444 177.300 -0.164 0.000 1.147 116 P CA 1.004 63.958 63.100 -0.242 0.000 0.790 116 P CB -0.093 31.469 31.700 -0.230 0.000 0.780 117 A N 1.204 123.904 122.820 -0.199 0.000 1.873 117 A HA -0.135 4.272 4.320 0.145 0.000 0.215 117 A C 2.300 179.788 177.584 -0.161 0.000 1.186 117 A CA 1.703 53.643 52.037 -0.162 0.000 0.616 117 A CB -1.516 17.360 19.000 -0.207 0.000 0.823 117 A HN 0.324 nan 8.150 nan 0.000 0.442 118 I N -3.462 116.984 120.570 -0.207 0.000 2.500 118 I HA -0.160 4.097 4.170 0.145 0.000 0.252 118 I C 2.080 178.110 176.117 -0.146 0.000 1.142 118 I CA 1.274 62.465 61.300 -0.182 0.000 1.451 118 I CB -0.517 37.347 38.000 -0.227 0.000 1.093 118 I HN 0.145 nan 8.210 nan 0.000 0.430 119 Q N 1.664 121.358 119.800 -0.177 0.000 2.046 119 Q HA -0.020 4.407 4.340 0.145 0.000 0.200 119 Q C 2.441 178.403 176.000 -0.063 0.000 0.975 119 Q CA 1.544 57.256 55.803 -0.152 0.000 0.836 119 Q CB -0.310 28.319 28.738 -0.181 0.000 0.896 119 Q HN 0.608 nan 8.270 nan 0.000 0.428 120 L N 0.120 121.320 121.223 -0.039 0.000 2.291 120 L HA -0.061 4.366 4.340 0.145 0.000 0.214 120 L C 2.367 179.274 176.870 0.062 0.000 1.120 120 L CA 0.605 55.458 54.840 0.023 0.000 0.799 120 L CB -0.516 41.566 42.059 0.039 0.000 0.925 120 L HN 0.101 nan 8.230 nan 0.000 0.446 121 A N 0.403 123.235 122.820 0.020 0.000 1.898 121 A HA -0.239 4.168 4.320 0.145 0.000 0.216 121 A C 2.419 180.066 177.584 0.106 0.000 1.181 121 A CA 1.795 53.866 52.037 0.056 0.000 0.620 121 A CB -0.370 18.620 19.000 -0.018 0.000 0.819 121 A HN 0.300 nan 8.150 nan 0.000 0.442 122 K N -0.418 119.998 120.400 0.027 0.000 2.026 122 K HA -0.215 4.192 4.320 0.145 0.000 0.208 122 K C 1.361 177.977 176.600 0.028 0.000 1.048 122 K CA 1.772 58.060 56.287 0.002 0.000 0.929 122 K CB -0.294 32.181 32.500 -0.042 0.000 0.713 122 K HN 0.382 nan 8.250 nan 0.000 0.439 123 D N -0.113 120.315 120.400 0.045 0.000 2.123 123 D HA -0.208 4.519 4.640 0.145 0.000 0.196 123 D C 1.758 178.114 176.300 0.093 0.000 0.992 123 D CA 1.139 55.172 54.000 0.055 0.000 0.833 123 D CB -0.459 40.375 40.800 0.058 0.000 0.954 123 D HN 0.326 nan 8.370 nan 0.000 0.455 124 Y N 1.435 121.747 120.300 0.020 0.000 2.165 124 Y HA -0.137 4.507 4.550 0.158 0.000 0.286 124 Y C 2.100 178.032 175.900 0.055 0.000 1.155 124 Y CA 1.301 59.424 58.100 0.037 0.000 1.164 124 Y CB -0.390 38.097 38.460 0.046 0.000 0.978 124 Y HN -0.085 nan 8.280 nan 0.000 0.513 125 L N -0.028 121.218 121.223 0.039 0.000 2.465 125 L HA -0.067 4.360 4.340 0.145 0.000 0.224 125 L C 2.689 179.618 176.870 0.097 0.000 1.145 125 L CA 0.518 55.373 54.840 0.026 0.000 0.834 125 L CB -0.963 41.185 42.059 0.149 0.000 0.944 125 L HN 0.362 nan 8.230 nan 0.000 0.451 126 A N 0.797 123.625 122.820 0.013 0.000 1.909 126 A HA -0.316 4.091 4.320 0.145 0.000 0.221 126 A C 2.139 179.767 177.584 0.074 0.000 1.223 126 A CA 2.808 54.862 52.037 0.028 0.000 0.658 126 A CB -0.965 18.035 19.000 0.000 0.000 0.831 126 A HN 0.500 nan 8.150 nan 0.000 0.462 127 T N -4.015 110.536 114.554 -0.006 0.000 3.215 127 T HA 0.449 4.886 4.350 0.145 0.000 0.271 127 T C 0.348 174.998 174.700 -0.083 0.000 1.012 127 T CA -0.374 61.709 62.100 -0.028 0.000 0.899 127 T CB -0.064 68.773 68.868 -0.051 0.000 1.089 127 T HN 0.394 nan 8.240 nan 0.000 0.552 128 R N 1.905 122.356 120.500 -0.083 0.000 2.748 128 R HA 0.277 4.704 4.340 0.145 0.000 0.283 128 R C -2.058 174.098 176.300 -0.240 0.000 1.507 128 R CA -1.761 54.248 56.100 -0.152 0.000 1.666 128 R CB 0.937 31.099 30.300 -0.230 0.000 1.237 128 R HN 0.182 nan 8.270 nan 0.000 0.633 129 P HA -0.191 nan 4.420 nan 0.000 0.221 129 P C 0.660 177.697 177.300 -0.438 0.000 1.145 129 P CA 1.190 63.679 63.100 -1.018 0.000 0.795 129 P CB 0.255 31.572 31.700 -0.639 0.000 0.775 130 N N -0.637 117.934 118.700 -0.216 0.000 2.336 130 N HA 0.030 4.857 4.740 0.145 0.000 0.189 130 N C 0.495 175.990 175.510 -0.025 0.000 1.113 130 N CA -0.041 52.953 53.050 -0.093 0.000 0.858 130 N CB -0.140 38.309 38.487 -0.064 0.000 0.970 130 N HN 0.318 nan 8.380 nan 0.000 0.471 131 E N -0.132 120.064 120.200 -0.007 0.000 2.243 131 E HA 0.499 4.936 4.350 0.145 0.000 0.260 131 E C -0.682 175.993 176.600 0.125 0.000 0.985 131 E CA -0.575 55.871 56.400 0.077 0.000 0.858 131 E CB 1.675 31.445 29.700 0.116 0.000 1.210 131 E HN 0.240 nan 8.360 nan 0.000 0.411 132 K N 0.049 120.533 120.400 0.141 0.000 2.466 132 K HA 0.647 5.054 4.320 0.145 0.000 0.260 132 K C -1.426 175.250 176.600 0.128 0.000 1.011 132 K CA -0.842 55.522 56.287 0.128 0.000 0.871 132 K CB 2.287 34.837 32.500 0.082 0.000 1.404 132 K HN 0.127 nan 8.250 nan 0.000 0.450 133 V N 1.801 121.764 119.914 0.081 0.000 2.760 133 V HA 0.345 4.552 4.120 0.145 0.000 0.309 133 V C -1.467 174.615 176.094 -0.020 0.000 1.077 133 V CA -0.935 61.380 62.300 0.025 0.000 0.910 133 V CB 1.880 33.714 31.823 0.019 0.000 1.008 133 V HN 0.529 nan 8.190 nan 0.000 0.424 134 L N 6.029 127.220 121.223 -0.054 0.000 2.280 134 L HA 0.719 5.146 4.340 0.145 0.000 0.287 134 L C -0.614 176.183 176.870 -0.121 0.000 1.023 134 L CA 0.090 54.888 54.840 -0.070 0.000 0.819 134 L CB 1.480 43.504 42.059 -0.059 0.000 1.212 134 L HN 0.447 nan 8.230 nan 0.000 0.420 135 V N 6.896 126.735 119.914 -0.126 0.000 2.435 135 V HA 0.522 4.729 4.120 0.145 0.000 0.290 135 V C 0.018 176.027 176.094 -0.141 0.000 1.030 135 V CA -0.404 61.795 62.300 -0.169 0.000 0.881 135 V CB 1.679 33.381 31.823 -0.202 0.000 0.983 135 V HN 0.617 nan 8.190 nan 0.000 0.445 136 I N 3.905 124.392 120.570 -0.139 0.000 2.447 136 I HA 0.652 4.909 4.170 0.145 0.000 0.287 136 I C 0.080 176.157 176.117 -0.066 0.000 1.023 136 I CA -0.616 60.632 61.300 -0.087 0.000 1.083 136 I CB 1.966 39.919 38.000 -0.078 0.000 1.245 136 I HN 0.659 nan 8.210 nan 0.000 0.434 137 A N 4.137 126.944 122.820 -0.023 0.000 2.276 137 A HA 0.758 5.165 4.320 0.145 0.000 0.316 137 A C -0.264 177.365 177.584 0.075 0.000 1.229 137 A CA -0.388 51.666 52.037 0.028 0.000 0.851 137 A CB 1.149 20.192 19.000 0.071 0.000 1.165 137 A HN 0.622 nan 8.150 nan 0.000 0.513 138 T N 1.942 116.548 114.554 0.086 0.000 3.071 138 T HA 0.580 5.017 4.350 0.145 0.000 0.311 138 T C -1.857 172.928 174.700 0.142 0.000 1.042 138 T CA -0.492 61.675 62.100 0.113 0.000 1.028 138 T CB 0.888 69.808 68.868 0.087 0.000 1.068 138 T HN 0.711 nan 8.240 nan 0.000 0.451 139 D N 1.643 122.136 120.400 0.156 0.000 2.653 139 D HA 0.410 5.137 4.640 0.145 0.000 0.258 139 D C -1.037 175.320 176.300 0.096 0.000 1.252 139 D CA -0.261 53.850 54.000 0.185 0.000 0.777 139 D CB 2.390 43.371 40.800 0.303 0.000 1.339 139 D HN 0.660 nan 8.370 nan 0.000 0.422 140 T N -1.627 112.975 114.554 0.080 0.000 2.864 140 T HA 0.704 5.141 4.350 0.145 0.000 0.299 140 T C -0.351 174.259 174.700 -0.150 0.000 1.011 140 T CA -0.813 61.256 62.100 -0.052 0.000 0.975 140 T CB 1.249 70.083 68.868 -0.057 0.000 0.962 140 T HN 0.386 nan 8.240 nan 0.000 0.448 141 A N 4.594 127.164 122.820 -0.417 0.000 2.415 141 A HA 0.619 5.026 4.320 0.145 0.000 0.309 141 A C 0.331 177.845 177.584 -0.117 0.000 1.356 141 A CA -0.775 50.876 52.037 -0.642 0.000 0.998 141 A CB -0.079 18.390 19.000 -0.885 0.000 1.145 141 A HN 0.845 nan 8.150 nan 0.000 0.545 142 R N 1.992 122.501 120.500 0.015 0.000 2.439 142 R HA 0.443 4.870 4.340 0.145 0.000 0.310 142 R C -0.988 175.419 176.300 0.179 0.000 0.955 142 R CA -0.362 55.880 56.100 0.237 0.000 0.853 142 R CB 1.147 31.605 30.300 0.262 0.000 1.171 142 R HN 0.752 nan 8.270 nan 0.000 0.449 143 Y N 0.861 121.290 120.300 0.214 0.000 2.462 143 Y HA 0.315 4.955 4.550 0.148 0.000 0.253 143 Y C 1.123 176.784 175.900 -0.399 0.000 1.095 143 Y CA 0.433 58.561 58.100 0.045 0.000 1.283 143 Y CB 1.406 39.897 38.460 0.051 0.000 1.138 143 Y HN 0.894 nan 8.280 nan 0.000 0.522 144 G N 0.808 109.342 108.800 -0.443 0.000 2.906 144 G HA2 -0.149 3.898 3.960 0.145 0.000 0.686 144 G HA3 -0.149 3.898 3.960 0.145 0.000 0.686 144 G C -0.828 173.766 174.900 -0.510 0.000 1.170 144 G CA -1.061 43.547 45.100 -0.819 0.000 0.775 144 G HN 0.111 nan 8.290 nan 0.000 0.630 145 L N 1.649 122.528 121.223 -0.573 0.000 2.559 145 L HA 0.069 4.496 4.340 0.145 0.000 0.282 145 L C 1.426 178.181 176.870 -0.191 0.000 1.232 145 L CA 0.913 55.521 54.840 -0.387 0.000 0.885 145 L CB 0.086 41.947 42.059 -0.329 0.000 1.131 145 L HN 0.909 nan 8.230 nan 0.000 0.498 146 N N -0.703 117.924 118.700 -0.122 0.000 2.753 146 N HA -0.201 4.626 4.740 0.145 0.000 0.251 146 N C -0.100 175.373 175.510 -0.061 0.000 1.097 146 N CA 1.094 54.105 53.050 -0.064 0.000 0.786 146 N CB -0.955 37.505 38.487 -0.045 0.000 1.137 146 N HN 0.811 nan 8.380 nan 0.000 0.566 147 S N -1.957 113.692 115.700 -0.086 0.000 2.669 147 S HA 0.638 5.195 4.470 0.145 0.000 0.270 147 S C 1.741 176.300 174.600 -0.069 0.000 1.225 147 S CA -0.349 57.816 58.200 -0.058 0.000 0.991 147 S CB 1.633 64.808 63.200 -0.042 0.000 0.987 147 S HN 0.227 nan 8.310 nan 0.000 0.552 148 G N 0.365 109.128 108.800 -0.062 0.000 2.421 148 G HA2 0.042 4.089 3.960 0.145 0.000 0.216 148 G HA3 0.042 4.089 3.960 0.145 0.000 0.216 148 G C 1.239 176.008 174.900 -0.219 0.000 1.171 148 G CA 0.492 45.533 45.100 -0.097 0.000 0.775 148 G HN 1.016 nan 8.290 nan 0.000 0.543 149 G N -0.020 108.565 108.800 -0.360 0.000 2.744 149 G HA2 0.024 4.071 3.960 0.145 0.000 0.211 149 G HA3 0.024 4.071 3.960 0.145 0.000 0.211 149 G C 1.292 175.813 174.900 -0.631 0.000 1.143 149 G CA 0.835 45.421 45.100 -0.858 0.000 0.788 149 G HN 0.546 nan 8.290 nan 0.000 0.534 150 E N 1.132 121.178 120.200 -0.256 0.000 2.136 150 E HA -0.190 4.247 4.350 0.145 0.000 0.202 150 E C -0.272 176.196 176.600 -0.219 0.000 1.019 150 E CA 1.433 57.755 56.400 -0.129 0.000 0.819 150 E CB -0.360 29.266 29.700 -0.124 0.000 0.739 150 E HN 0.353 nan 8.360 nan 0.000 0.458 151 P HA -0.102 nan 4.420 nan 0.000 0.225 151 P C 0.981 178.008 177.300 -0.455 0.000 1.148 151 P CA 1.870 64.597 63.100 -0.621 0.000 0.779 151 P CB -0.065 31.079 31.700 -0.926 0.000 0.780 152 T N -5.572 108.794 114.554 -0.312 0.000 3.086 152 T HA 0.126 4.563 4.350 0.145 0.000 0.250 152 T C 0.779 175.490 174.700 0.019 0.000 1.074 152 T CA -0.212 61.800 62.100 -0.147 0.000 0.988 152 T CB -0.589 68.220 68.868 -0.099 0.000 0.988 152 T HN 0.099 nan 8.240 nan 0.000 0.530 153 Q N 0.713 120.540 119.800 0.045 0.000 2.479 153 Q HA 0.513 4.940 4.340 0.145 0.000 0.267 153 Q C 0.357 176.361 176.000 0.006 0.000 1.071 153 Q CA 0.449 56.321 55.803 0.116 0.000 0.935 153 Q CB 0.534 29.372 28.738 0.166 0.000 1.295 153 Q HN 0.653 nan 8.270 nan 0.000 0.476 154 G N -0.916 107.867 108.800 -0.028 0.000 2.451 154 G HA2 0.626 4.673 3.960 0.145 0.000 0.292 154 G HA3 0.626 4.673 3.960 0.145 0.000 0.292 154 G C -2.087 172.760 174.900 -0.088 0.000 1.427 154 G CA -0.130 44.938 45.100 -0.053 0.000 0.792 154 G HN 0.708 nan 8.290 nan 0.000 0.498 155 A N -1.302 121.486 122.820 -0.053 0.000 2.566 155 A HA 1.115 5.522 4.320 0.145 0.000 0.297 155 A C -0.006 177.591 177.584 0.023 0.000 1.059 155 A CA 0.477 52.493 52.037 -0.034 0.000 0.691 155 A CB 1.528 20.501 19.000 -0.046 0.000 1.282 155 A HN 2.637 nan 8.150 nan 0.000 0.401 156 G N -0.858 107.987 108.800 0.075 0.000 2.325 156 G HA2 0.851 4.898 3.960 0.145 0.000 0.295 156 G HA3 0.851 4.898 3.960 0.145 0.000 0.295 156 G C -0.918 174.090 174.900 0.180 0.000 1.274 156 G CA 0.362 45.545 45.100 0.137 0.000 0.857 156 G HN 2.417 nan 8.290 nan 0.000 0.499 157 A N -1.523 121.436 122.820 0.231 0.000 2.604 157 A HA 0.846 5.253 4.320 0.145 0.000 0.295 157 A C -1.562 176.161 177.584 0.232 0.000 1.067 157 A CA -0.433 51.727 52.037 0.204 0.000 0.683 157 A CB 1.869 20.980 19.000 0.186 0.000 1.281 157 A HN 1.769 nan 8.150 nan 0.000 0.407 158 V N 0.707 120.726 119.914 0.175 0.000 2.638 158 V HA 0.760 4.967 4.120 0.145 0.000 0.306 158 V C 0.215 176.365 176.094 0.094 0.000 1.052 158 V CA -0.113 62.295 62.300 0.181 0.000 0.885 158 V CB 1.616 33.552 31.823 0.189 0.000 0.999 158 V HN 1.591 nan 8.190 nan 0.000 0.424 159 A N 6.223 129.099 122.820 0.094 0.000 2.330 159 A HA 0.980 5.387 4.320 0.145 0.000 0.327 159 A C -0.669 176.932 177.584 0.029 0.000 1.155 159 A CA -0.573 51.483 52.037 0.033 0.000 0.803 159 A CB 1.245 20.265 19.000 0.033 0.000 1.208 159 A HN 0.812 nan 8.150 nan 0.000 0.477 160 M N 2.261 121.846 119.600 -0.024 0.000 2.393 160 M HA 0.384 4.951 4.480 0.145 0.000 0.299 160 M C -1.321 174.962 176.300 -0.027 0.000 1.103 160 M CA -0.605 54.681 55.300 -0.023 0.000 0.910 160 M CB 2.429 34.976 32.600 -0.088 0.000 1.659 160 M HN 0.330 nan 8.290 nan 0.000 0.445 161 V N 4.883 124.798 119.914 0.003 0.000 2.347 161 V HA 0.427 4.634 4.120 0.145 0.000 0.280 161 V C -0.202 175.897 176.094 0.009 0.000 1.021 161 V CA -0.688 61.615 62.300 0.006 0.000 0.847 161 V CB 1.239 33.077 31.823 0.025 0.000 0.990 161 V HN 0.598 nan 8.190 nan 0.000 0.444 162 I N 4.337 124.908 120.570 0.003 0.000 2.385 162 I HA 0.857 5.114 4.170 0.145 0.000 0.294 162 I C 0.407 176.548 176.117 0.040 0.000 0.988 162 I CA -0.017 61.288 61.300 0.007 0.000 1.265 162 I CB 1.104 39.099 38.000 -0.007 0.000 1.388 162 I HN 0.759 nan 8.210 nan 0.000 0.480 163 A N 5.584 128.426 122.820 0.037 0.000 2.540 163 A HA 0.478 4.885 4.320 0.145 0.000 0.291 163 A C -0.819 176.802 177.584 0.062 0.000 1.083 163 A CA -0.692 51.398 52.037 0.088 0.000 0.650 163 A CB 1.030 20.084 19.000 0.090 0.000 1.292 163 A HN 0.722 nan 8.150 nan 0.000 0.435 164 H N 0.824 119.901 119.070 0.012 0.000 2.615 164 H HA 0.149 4.792 4.556 0.144 0.000 0.363 164 H C 0.424 175.754 175.328 0.004 0.000 1.148 164 H CA 1.271 57.323 56.048 0.007 0.000 1.401 164 H CB 0.630 30.394 29.762 0.003 0.000 1.461 164 H HN 0.860 nan 8.280 nan 0.000 0.588 165 N N 1.499 120.254 118.700 0.093 0.000 2.686 165 N HA -0.127 4.700 4.740 0.145 0.000 0.261 165 N C -2.528 172.995 175.510 0.021 0.000 1.001 165 N CA -0.152 52.930 53.050 0.052 0.000 0.764 165 N CB -0.688 37.837 38.487 0.063 0.000 0.898 165 N HN 0.413 nan 8.380 nan 0.000 0.544 166 P HA 0.061 nan 4.420 nan 0.000 0.269 166 P C 0.242 177.512 177.300 -0.049 0.000 1.215 166 P CA -0.143 62.949 63.100 -0.013 0.000 0.780 166 P CB 0.858 32.555 31.700 -0.004 0.000 0.898 167 S N 1.300 116.933 115.700 -0.111 0.000 2.470 167 S HA 0.033 4.590 4.470 0.145 0.000 0.225 167 S C 1.733 176.285 174.600 -0.080 0.000 1.006 167 S CA 0.623 58.664 58.200 -0.264 0.000 0.934 167 S CB -0.337 62.456 63.200 -0.678 0.000 0.778 167 S HN 0.465 nan 8.310 nan 0.000 0.517 168 I N -0.443 120.138 120.570 0.018 0.000 3.132 168 I HA 0.281 4.538 4.170 0.145 0.000 0.255 168 I C -0.150 175.982 176.117 0.025 0.000 1.118 168 I CA 0.532 61.896 61.300 0.108 0.000 1.463 168 I CB 0.277 38.364 38.000 0.145 0.000 1.356 168 I HN 0.035 nan 8.210 nan 0.000 0.463 169 L N 0.685 121.918 121.223 0.016 0.000 2.422 169 L HA 0.648 5.075 4.340 0.145 0.000 0.264 169 L C -0.770 176.110 176.870 0.017 0.000 0.984 169 L CA -0.684 54.155 54.840 -0.000 0.000 0.819 169 L CB 2.275 44.343 42.059 0.015 0.000 1.330 169 L HN 0.039 nan 8.230 nan 0.000 0.410 170 A N 3.967 126.798 122.820 0.018 0.000 2.260 170 A HA 0.672 5.079 4.320 0.145 0.000 0.308 170 A C -0.592 177.024 177.584 0.052 0.000 1.254 170 A CA -0.426 51.625 52.037 0.023 0.000 0.874 170 A CB 0.362 19.373 19.000 0.020 0.000 1.153 170 A HN 0.652 nan 8.150 nan 0.000 0.527 171 L N 3.564 124.815 121.223 0.047 0.000 2.319 171 L HA 0.180 4.607 4.340 0.145 0.000 0.280 171 L C 0.132 177.052 176.870 0.083 0.000 1.099 171 L CA -0.575 54.315 54.840 0.083 0.000 0.828 171 L CB 0.450 42.524 42.059 0.026 0.000 1.150 171 L HN 0.695 nan 8.230 nan 0.000 0.442 172 N N 2.060 120.847 118.700 0.145 0.000 2.413 172 N HA 0.134 4.961 4.740 0.145 0.000 0.266 172 N C -0.149 175.444 175.510 0.139 0.000 1.238 172 N CA -0.473 52.661 53.050 0.139 0.000 0.972 172 N CB 0.756 39.352 38.487 0.183 0.000 1.210 172 N HN 0.493 nan 8.380 nan 0.000 0.547 173 E N -0.142 120.130 120.200 0.120 0.000 2.464 173 E HA 0.134 4.571 4.350 0.145 0.000 0.260 173 E C -0.836 175.851 176.600 0.144 0.000 1.318 173 E CA -0.290 56.174 56.400 0.105 0.000 1.571 173 E CB -0.505 29.233 29.700 0.064 0.000 1.525 173 E HN 0.461 nan 8.360 nan 0.000 0.449 174 D N -0.144 120.399 120.400 0.237 0.000 2.556 174 D HA 0.139 4.866 4.640 0.145 0.000 0.237 174 D C 0.386 176.952 176.300 0.444 0.000 1.296 174 D CA -0.592 53.597 54.000 0.314 0.000 0.807 174 D CB 0.098 41.154 40.800 0.426 0.000 1.084 174 D HN 0.251 nan 8.370 nan 0.000 0.510 175 A N 0.424 123.452 122.820 0.347 0.000 2.511 175 A HA 0.486 4.893 4.320 0.145 0.000 0.242 175 A C -0.093 177.680 177.584 0.315 0.000 1.069 175 A CA -0.305 51.950 52.037 0.363 0.000 0.763 175 A CB 0.708 19.830 19.000 0.203 0.000 1.001 175 A HN 0.385 nan 8.150 nan 0.000 0.498 176 V N 2.417 122.553 119.914 0.371 0.000 2.623 176 V HA 0.706 4.913 4.120 0.145 0.000 0.304 176 V C 0.102 176.375 176.094 0.297 0.000 1.054 176 V CA 0.136 62.608 62.300 0.287 0.000 0.882 176 V CB 1.443 33.426 31.823 0.267 0.000 1.002 176 V HN 1.564 nan 8.190 nan 0.000 0.424 177 A N 5.675 128.634 122.820 0.232 0.000 2.294 177 A HA 0.887 5.294 4.320 0.145 0.000 0.330 177 A C -1.569 176.150 177.584 0.225 0.000 1.133 177 A CA -0.557 51.606 52.037 0.210 0.000 0.836 177 A CB 1.356 20.436 19.000 0.133 0.000 1.190 177 A HN 1.416 nan 8.150 nan 0.000 0.492 178 Y N 0.391 120.717 120.300 0.043 0.000 2.332 178 Y HA 0.520 5.158 4.550 0.147 0.000 0.325 178 Y C -0.532 175.353 175.900 -0.025 0.000 1.054 178 Y CA -0.209 57.910 58.100 0.032 0.000 1.119 178 Y CB 1.828 40.339 38.460 0.084 0.000 1.168 178 Y HN 0.616 nan 8.280 nan 0.000 0.439 179 T N 6.141 120.342 114.554 -0.589 0.000 2.823 179 T HA 0.424 4.861 4.350 0.145 0.000 0.279 179 T C -1.285 173.021 174.700 -0.656 0.000 0.998 179 T CA -0.685 61.111 62.100 -0.506 0.000 0.994 179 T CB 1.257 69.944 68.868 -0.303 0.000 0.960 179 T HN 0.650 nan 8.240 nan 0.000 0.448 180 E N 2.289 122.235 120.200 -0.423 0.000 2.294 180 E HA 0.127 4.564 4.350 0.145 0.000 0.272 180 E C -1.573 174.922 176.600 -0.174 0.000 0.896 180 E CA -0.619 55.612 56.400 -0.282 0.000 0.802 180 E CB 1.128 30.727 29.700 -0.168 0.000 1.267 180 E HN 0.443 nan 8.360 nan 0.000 0.406 181 D N 3.778 124.081 120.400 -0.162 0.000 2.349 181 D HA 0.147 4.874 4.640 0.145 0.000 0.266 181 D C -1.231 174.957 176.300 -0.186 0.000 1.293 181 D CA 0.480 54.365 54.000 -0.191 0.000 0.926 181 D CB 0.812 41.523 40.800 -0.149 0.000 1.090 181 D HN 0.180 nan 8.370 nan 0.000 0.502 182 V N 5.191 124.942 119.914 -0.271 0.000 3.087 182 V HA 0.334 4.541 4.120 0.145 0.000 0.306 182 V C -1.483 174.368 176.094 -0.405 0.000 1.187 182 V CA -0.768 61.412 62.300 -0.198 0.000 0.999 182 V CB 1.989 33.809 31.823 -0.006 0.000 1.049 182 V HN 0.369 nan 8.190 nan 0.000 0.431 183 Y N 4.568 124.800 120.300 -0.114 0.000 2.793 183 Y HA 0.311 4.949 4.550 0.146 0.000 0.374 183 Y C 1.332 177.298 175.900 0.110 0.000 1.135 183 Y CA -0.518 57.421 58.100 -0.267 0.000 1.451 183 Y CB 0.348 38.349 38.460 -0.766 0.000 1.541 183 Y HN 0.831 nan 8.280 nan 0.000 0.546 184 D N 0.045 120.654 120.400 0.348 0.000 2.213 184 D HA -0.065 4.662 4.640 0.145 0.000 0.205 184 D C 0.149 176.862 176.300 0.688 0.000 0.961 184 D CA 0.662 54.945 54.000 0.471 0.000 0.853 184 D CB 0.368 41.408 40.800 0.401 0.000 0.967 184 D HN 0.235 nan 8.370 nan 0.000 0.496 185 F N 0.156 120.442 119.950 0.559 0.000 2.622 185 F HA 0.459 5.069 4.527 0.138 0.000 0.318 185 F C -2.159 174.004 175.800 0.605 0.000 1.135 185 F CA -1.143 57.171 58.000 0.524 0.000 1.015 185 F CB 1.106 40.319 39.000 0.354 0.000 1.275 185 F HN 0.057 nan 8.300 nan 0.000 0.457 186 W N 5.068 126.234 121.300 -0.222 0.000 3.057 186 W HA 0.679 5.422 4.660 0.137 0.000 0.328 186 W C -2.129 174.193 176.519 -0.328 0.000 1.232 186 W CA -1.221 56.050 57.345 -0.123 0.000 1.187 186 W CB 1.159 30.683 29.460 0.107 0.000 1.417 186 W HN 0.804 nan 8.180 nan 0.000 0.569 187 R N 2.717 123.127 120.500 -0.150 0.000 2.607 187 R HA 0.416 4.843 4.340 0.145 0.000 0.278 187 R C -2.693 173.533 176.300 -0.123 0.000 1.637 187 R CA -1.368 54.558 56.100 -0.290 0.000 1.325 187 R CB 1.031 31.213 30.300 -0.196 0.000 1.211 187 R HN 0.240 nan 8.270 nan 0.000 0.565 188 P HA 0.005 nan 4.420 nan 0.000 0.266 188 P C -0.553 176.790 177.300 0.071 0.000 1.195 188 P CA 0.165 63.241 63.100 -0.040 0.000 0.768 188 P CB 0.710 32.317 31.700 -0.156 0.000 0.838 189 T N 2.214 116.831 114.554 0.104 0.000 2.933 189 T HA 0.273 4.710 4.350 0.145 0.000 0.306 189 T C 1.428 176.216 174.700 0.147 0.000 1.045 189 T CA 1.517 63.678 62.100 0.101 0.000 1.143 189 T CB -0.158 68.757 68.868 0.077 0.000 1.003 189 T HN 0.824 nan 8.240 nan 0.000 0.540 190 G N 2.383 111.240 108.800 0.095 0.000 2.349 190 G HA2 -0.190 3.857 3.960 0.145 0.000 0.213 190 G HA3 -0.190 3.857 3.960 0.145 0.000 0.213 190 G C 0.055 174.951 174.900 -0.006 0.000 1.044 190 G CA -0.433 44.693 45.100 0.042 0.000 0.633 190 G HN 0.832 nan 8.290 nan 0.000 0.506 191 H N 1.868 120.897 119.070 -0.068 0.000 2.819 191 H HA 0.473 5.116 4.556 0.145 0.000 0.303 191 H C 1.624 176.853 175.328 -0.165 0.000 1.058 191 H CA 0.694 56.676 56.048 -0.109 0.000 1.471 191 H CB 1.428 31.121 29.762 -0.115 0.000 1.480 191 H HN 0.572 nan 8.280 nan 0.000 0.517 192 K N 4.156 124.429 120.400 -0.212 0.000 2.155 192 K HA -0.032 4.375 4.320 0.145 0.000 0.203 192 K C 0.075 176.402 176.600 -0.456 0.000 1.052 192 K CA 1.120 57.146 56.287 -0.435 0.000 0.948 192 K CB 0.024 32.056 32.500 -0.780 0.000 0.728 192 K HN 0.442 nan 8.250 nan 0.000 0.448 193 Y N -0.508 119.830 120.300 0.062 0.000 2.509 193 Y HA 0.475 5.112 4.550 0.145 0.000 0.341 193 Y C -2.499 173.349 175.900 -0.087 0.000 1.038 193 Y CA -3.700 54.413 58.100 0.021 0.000 1.089 193 Y CB 1.454 39.966 38.460 0.086 0.000 1.241 193 Y HN -0.136 nan 8.280 nan 0.000 0.468 194 P HA 0.195 nan 4.420 nan 0.000 0.272 194 P C -0.825 176.244 177.300 -0.384 0.000 1.223 194 P CA -0.192 62.643 63.100 -0.441 0.000 0.784 194 P CB 0.679 31.897 31.700 -0.804 0.000 0.923 195 L N 1.905 122.687 121.223 -0.734 0.000 2.325 195 L HA 0.671 5.098 4.340 0.145 0.000 0.279 195 L C -0.050 176.483 176.870 -0.562 0.000 1.054 195 L CA -0.620 53.777 54.840 -0.739 0.000 0.804 195 L CB 1.574 42.758 42.059 -1.458 0.000 1.200 195 L HN 0.135 nan 8.230 nan 0.000 0.436 196 V N 2.425 122.240 119.914 -0.166 0.000 2.891 196 V HA 0.313 4.520 4.120 0.145 0.000 0.304 196 V C -1.566 174.652 176.094 0.207 0.000 1.171 196 V CA -0.552 61.835 62.300 0.145 0.000 0.943 196 V CB 2.318 34.333 31.823 0.319 0.000 1.037 196 V HN 0.780 nan 8.190 nan 0.000 0.427 197 D N 4.452 125.043 120.400 0.318 0.000 2.499 197 D HA 0.349 5.076 4.640 0.145 0.000 0.225 197 D C 1.216 177.657 176.300 0.235 0.000 1.124 197 D CA 0.592 54.749 54.000 0.262 0.000 0.938 197 D CB 1.351 42.334 40.800 0.304 0.000 1.014 197 D HN 0.779 nan 8.370 nan 0.000 0.517 198 G N 3.136 112.040 108.800 0.173 0.000 2.649 198 G HA2 -0.385 3.662 3.960 0.145 0.000 0.220 198 G HA3 -0.385 3.662 3.960 0.145 0.000 0.220 198 G C 1.417 176.403 174.900 0.143 0.000 1.189 198 G CA 1.446 46.629 45.100 0.140 0.000 0.777 198 G HN 0.581 nan 8.290 nan 0.000 0.602 199 A N 0.098 122.989 122.820 0.118 0.000 1.877 199 A HA 0.072 4.479 4.320 0.145 0.000 0.216 199 A C 2.426 180.090 177.584 0.133 0.000 1.186 199 A CA 1.866 53.967 52.037 0.107 0.000 0.620 199 A CB -0.511 18.540 19.000 0.085 0.000 0.822 199 A HN 0.566 nan 8.150 nan 0.000 0.443 200 L N 0.835 122.154 121.223 0.159 0.000 2.131 200 L HA -0.127 4.300 4.340 0.145 0.000 0.210 200 L C 2.689 179.690 176.870 0.219 0.000 1.092 200 L CA 2.536 57.484 54.840 0.180 0.000 0.759 200 L CB -0.507 41.671 42.059 0.199 0.000 0.903 200 L HN 0.515 nan 8.230 nan 0.000 0.435 201 S N -1.530 114.324 115.700 0.256 0.000 2.423 201 S HA -0.173 4.384 4.470 0.145 0.000 0.231 201 S C 1.984 176.732 174.600 0.247 0.000 1.014 201 S CA 0.919 59.306 58.200 0.311 0.000 0.965 201 S CB -0.442 62.979 63.200 0.367 0.000 0.785 201 S HN 0.536 nan 8.310 nan 0.000 0.495 202 K N 0.936 121.444 120.400 0.180 0.000 2.076 202 K HA -0.005 4.402 4.320 0.145 0.000 0.204 202 K C 1.671 178.332 176.600 0.103 0.000 1.051 202 K CA 1.333 57.684 56.287 0.107 0.000 0.949 202 K CB -0.204 32.348 32.500 0.087 0.000 0.726 202 K HN 0.395 nan 8.250 nan 0.000 0.443 203 D N 0.946 121.418 120.400 0.120 0.000 2.117 203 D HA -0.109 4.618 4.640 0.145 0.000 0.198 203 D C 1.859 178.243 176.300 0.139 0.000 0.982 203 D CA 1.078 55.145 54.000 0.112 0.000 0.828 203 D CB -0.065 40.798 40.800 0.106 0.000 0.967 203 D HN 0.156 nan 8.370 nan 0.000 0.464 204 A N 0.484 123.412 122.820 0.180 0.000 1.902 204 A HA -0.224 4.183 4.320 0.145 0.000 0.217 204 A C 2.187 179.859 177.584 0.147 0.000 1.181 204 A CA 1.202 53.374 52.037 0.224 0.000 0.623 204 A CB -1.012 18.179 19.000 0.319 0.000 0.818 204 A HN 0.279 nan 8.150 nan 0.000 0.443 205 Y N 0.611 120.795 120.300 -0.193 0.000 2.097 205 Y HA -0.206 4.432 4.550 0.146 0.000 0.282 205 Y C 2.057 177.844 175.900 -0.188 0.000 1.152 205 Y CA 1.834 59.553 58.100 -0.635 0.000 1.136 205 Y CB -0.389 37.773 38.460 -0.497 0.000 0.975 205 Y HN 0.266 nan 8.280 nan 0.000 0.498 206 I N 0.013 120.743 120.570 0.267 0.000 2.286 206 I HA -0.322 3.935 4.170 0.145 0.000 0.248 206 I C 2.728 178.928 176.117 0.140 0.000 1.115 206 I CA 1.734 63.170 61.300 0.226 0.000 1.392 206 I CB -0.473 37.602 38.000 0.125 0.000 1.065 206 I HN 0.191 nan 8.210 nan 0.000 0.418 207 R N 0.494 121.061 120.500 0.112 0.000 2.075 207 R HA -0.178 4.249 4.340 0.145 0.000 0.232 207 R C 2.514 178.855 176.300 0.068 0.000 1.126 207 R CA 1.795 57.942 56.100 0.077 0.000 0.963 207 R CB -0.235 30.134 30.300 0.115 0.000 0.858 207 R HN 0.200 nan 8.270 nan 0.000 0.435 208 S N -0.158 115.660 115.700 0.198 0.000 2.368 208 S HA -0.185 4.372 4.470 0.145 0.000 0.225 208 S C 1.670 176.367 174.600 0.161 0.000 1.030 208 S CA 1.307 59.727 58.200 0.366 0.000 0.999 208 S CB -0.439 63.151 63.200 0.650 0.000 0.844 208 S HN 0.487 nan 8.310 nan 0.000 0.459 209 F N 2.118 121.869 119.950 -0.331 0.000 2.113 209 F HA -0.007 4.605 4.527 0.143 0.000 0.297 209 F C 2.329 177.871 175.800 -0.430 0.000 1.103 209 F CA 1.879 59.265 58.000 -1.024 0.000 1.248 209 F CB -0.885 37.517 39.000 -0.998 0.000 0.999 209 F HN 0.294 nan 8.300 nan 0.000 0.475 210 Q N -0.284 119.260 119.800 -0.426 0.000 2.050 210 Q HA -0.221 4.206 4.340 0.145 0.000 0.202 210 Q C 2.194 177.974 176.000 -0.366 0.000 0.980 210 Q CA 1.636 57.191 55.803 -0.412 0.000 0.840 210 Q CB -0.364 28.262 28.738 -0.187 0.000 0.898 210 Q HN 0.453 nan 8.270 nan 0.000 0.424 211 Q N 0.198 119.764 119.800 -0.391 0.000 2.084 211 Q HA -0.094 4.333 4.340 0.145 0.000 0.202 211 Q C 2.234 177.982 176.000 -0.420 0.000 0.978 211 Q CA 1.391 56.865 55.803 -0.549 0.000 0.844 211 Q CB -0.277 27.731 28.738 -1.218 0.000 0.898 211 Q HN 0.268 nan 8.270 nan 0.000 0.426 212 S N 0.668 116.212 115.700 -0.260 0.000 2.355 212 S HA -0.119 4.438 4.470 0.145 0.000 0.222 212 S C 1.363 175.896 174.600 -0.112 0.000 1.031 212 S CA 0.900 59.094 58.200 -0.010 0.000 0.993 212 S CB -0.456 62.930 63.200 0.309 0.000 0.859 212 S HN 0.585 nan 8.310 nan 0.000 0.453 213 W N 3.085 124.074 121.300 -0.518 0.000 2.355 213 W HA -0.178 4.568 4.660 0.142 0.000 0.309 213 W C 1.463 177.733 176.519 -0.415 0.000 1.206 213 W CA 1.345 58.251 57.345 -0.731 0.000 1.284 213 W CB -0.596 28.202 29.460 -1.102 0.000 1.145 213 W HN 0.264 nan 8.180 nan 0.000 0.502 214 N N 1.102 119.417 118.700 -0.641 0.000 2.069 214 N HA -0.248 4.579 4.740 0.145 0.000 0.191 214 N C 1.514 176.729 175.510 -0.493 0.000 1.031 214 N CA 2.284 54.976 53.050 -0.597 0.000 0.852 214 N CB -0.898 37.392 38.487 -0.329 0.000 1.018 214 N HN 0.269 nan 8.380 nan 0.000 0.423 215 E N 0.083 120.083 120.200 -0.334 0.000 2.072 215 E HA -0.154 4.283 4.350 0.145 0.000 0.191 215 E C 1.944 178.407 176.600 -0.228 0.000 0.985 215 E CA 0.811 57.081 56.400 -0.217 0.000 0.801 215 E CB -0.463 29.176 29.700 -0.100 0.000 0.750 215 E HN 0.469 nan 8.360 nan 0.000 0.452 216 Y N 0.512 120.586 120.300 -0.376 0.000 2.097 216 Y HA -0.220 4.416 4.550 0.145 0.000 0.282 216 Y C 2.151 177.762 175.900 -0.482 0.000 1.152 216 Y CA 2.319 60.221 58.100 -0.330 0.000 1.136 216 Y CB -0.834 37.425 38.460 -0.335 0.000 0.975 216 Y HN 0.108 nan 8.280 nan 0.000 0.498 217 A N 0.330 122.646 122.820 -0.841 0.000 1.948 217 A HA -0.266 4.141 4.320 0.145 0.000 0.220 217 A C 2.314 179.599 177.584 -0.497 0.000 1.177 217 A CA 2.119 53.651 52.037 -0.843 0.000 0.636 217 A CB -0.823 17.488 19.000 -1.148 0.000 0.815 217 A HN 0.592 nan 8.150 nan 0.000 0.449 218 K N -0.596 119.554 120.400 -0.417 0.000 2.031 218 K HA -0.086 4.321 4.320 0.145 0.000 0.205 218 K C 2.280 178.739 176.600 -0.235 0.000 1.049 218 K CA 1.092 57.217 56.287 -0.270 0.000 0.939 218 K CB -0.163 32.206 32.500 -0.218 0.000 0.717 218 K HN 0.445 nan 8.250 nan 0.000 0.438 219 R N -0.109 120.237 120.500 -0.256 0.000 2.092 219 R HA -0.044 4.383 4.340 0.145 0.000 0.231 219 R C 2.044 178.201 176.300 -0.238 0.000 1.119 219 R CA 1.033 57.011 56.100 -0.205 0.000 0.970 219 R CB 0.006 30.210 30.300 -0.162 0.000 0.864 219 R HN 0.253 nan 8.270 nan 0.000 0.440 220 Q N -0.485 119.085 119.800 -0.383 0.000 2.360 220 Q HA 0.114 4.541 4.340 0.145 0.000 0.202 220 Q C 0.656 176.518 176.000 -0.231 0.000 0.915 220 Q CA 0.602 56.201 55.803 -0.339 0.000 0.943 220 Q CB 0.930 29.332 28.738 -0.560 0.000 1.064 220 Q HN 0.498 nan 8.270 nan 0.000 0.511 221 G N 1.998 110.665 108.800 -0.221 0.000 2.350 221 G HA2 -0.297 3.750 3.960 0.145 0.000 0.298 221 G HA3 -0.297 3.750 3.960 0.145 0.000 0.298 221 G C -0.188 174.647 174.900 -0.109 0.000 1.037 221 G CA 0.675 45.689 45.100 -0.144 0.000 1.074 221 G HN 0.207 nan 8.290 nan 0.000 0.511 222 K N -0.811 119.515 120.400 -0.122 0.000 2.395 222 K HA 0.816 5.223 4.320 0.145 0.000 0.245 222 K C 0.125 176.804 176.600 0.131 0.000 1.017 222 K CA -0.203 56.096 56.287 0.020 0.000 0.852 222 K CB 2.004 34.573 32.500 0.114 0.000 1.311 222 K HN 0.573 nan 8.250 nan 0.000 0.452 223 S N -0.581 115.311 115.700 0.320 0.000 2.685 223 S HA 0.353 4.910 4.470 0.145 0.000 0.282 223 S C 0.867 175.833 174.600 0.611 0.000 1.159 223 S CA -0.903 57.580 58.200 0.471 0.000 0.833 223 S CB 0.578 63.925 63.200 0.245 0.000 1.151 223 S HN 0.551 nan 8.310 nan 0.000 0.485 224 L N 0.753 122.245 121.223 0.449 0.000 2.127 224 L HA -0.084 4.343 4.340 0.145 0.000 0.211 224 L C 2.998 180.038 176.870 0.283 0.000 1.089 224 L CA 1.712 56.707 54.840 0.258 0.000 0.757 224 L CB -1.000 41.056 42.059 -0.005 0.000 0.899 224 L HN 0.950 nan 8.230 nan 0.000 0.434 225 A N -0.313 122.623 122.820 0.193 0.000 2.076 225 A HA -0.227 4.180 4.320 0.145 0.000 0.220 225 A C 1.779 179.418 177.584 0.092 0.000 1.160 225 A CA 1.820 53.930 52.037 0.122 0.000 0.653 225 A CB -0.438 18.613 19.000 0.084 0.000 0.801 225 A HN 0.417 nan 8.150 nan 0.000 0.455 226 D N -1.446 119.001 120.400 0.078 0.000 2.363 226 D HA 0.062 4.789 4.640 0.145 0.000 0.220 226 D C -0.460 175.655 176.300 -0.309 0.000 0.994 226 D CA 0.501 54.421 54.000 -0.133 0.000 0.890 226 D CB -0.032 40.620 40.800 -0.247 0.000 0.906 226 D HN 0.439 nan 8.370 nan 0.000 0.530 227 F N -0.077 119.938 119.950 0.107 0.000 2.436 227 F HA 0.401 5.015 4.527 0.145 0.000 0.340 227 F C 1.294 177.123 175.800 0.047 0.000 1.113 227 F CA -0.922 57.129 58.000 0.085 0.000 1.022 227 F CB 1.746 40.802 39.000 0.093 0.000 1.128 227 F HN -0.241 nan 8.300 nan 0.000 0.466 228 A N 1.854 124.786 122.820 0.187 0.000 1.968 228 A HA 0.167 4.574 4.320 0.145 0.000 0.217 228 A C 0.817 178.472 177.584 0.119 0.000 1.169 228 A CA 1.367 53.473 52.037 0.115 0.000 0.638 228 A CB -0.121 18.924 19.000 0.075 0.000 0.812 228 A HN 0.581 nan 8.150 nan 0.000 0.446 229 S N -2.396 113.392 115.700 0.147 0.000 2.597 229 S HA 0.544 5.101 4.470 0.145 0.000 0.274 229 S C -1.537 173.084 174.600 0.035 0.000 1.132 229 S CA -0.749 57.505 58.200 0.090 0.000 0.835 229 S CB 0.342 63.573 63.200 0.052 0.000 1.092 229 S HN 0.274 nan 8.310 nan 0.000 0.457 230 L N 1.772 122.994 121.223 -0.002 0.000 2.334 230 L HA 0.758 5.185 4.340 0.145 0.000 0.270 230 L C -0.449 176.362 176.870 -0.100 0.000 1.018 230 L CA -0.861 53.876 54.840 -0.172 0.000 0.811 230 L CB 1.808 43.726 42.059 -0.236 0.000 1.271 230 L HN 0.763 nan 8.230 nan 0.000 0.443 231 C N 1.682 120.794 119.300 -0.314 0.000 2.535 231 C HA 0.723 5.270 4.460 0.145 0.000 0.319 231 C C -0.701 174.140 174.990 -0.248 0.000 1.171 231 C CA -0.541 58.384 59.018 -0.155 0.000 1.394 231 C CB 0.627 28.229 27.740 -0.230 0.000 1.990 231 C HN 0.560 nan 8.230 nan 0.000 0.466 232 F N 2.406 122.312 119.950 -0.072 0.000 2.618 232 F HA 0.451 5.065 4.527 0.144 0.000 0.332 232 F C 0.295 176.090 175.800 -0.009 0.000 1.061 232 F CA -0.733 57.274 58.000 0.011 0.000 0.974 232 F CB 0.549 39.619 39.000 0.117 0.000 1.310 232 F HN 0.706 nan 8.300 nan 0.000 0.491 233 H N 0.468 119.666 119.070 0.214 0.000 2.886 233 H HA 0.475 5.122 4.556 0.151 0.000 0.329 233 H C -1.246 174.194 175.328 0.186 0.000 1.044 233 H CA -0.211 55.910 56.048 0.122 0.000 1.456 233 H CB 0.608 30.457 29.762 0.146 0.000 1.464 233 H HN 0.288 nan 8.280 nan 0.000 0.573 234 V N 9.517 129.113 119.914 -0.529 0.000 2.284 234 V HA 0.175 4.382 4.120 0.145 0.000 0.274 234 V C -1.586 174.180 176.094 -0.546 0.000 1.023 234 V CA -1.110 60.891 62.300 -0.498 0.000 0.808 234 V CB 1.326 32.979 31.823 -0.284 0.000 1.035 234 V HN 0.872 nan 8.190 nan 0.000 0.445 235 P HA 0.029 nan 4.420 nan 0.000 0.220 235 P C -0.079 177.288 177.300 0.112 0.000 1.152 235 P CA 1.052 64.089 63.100 -0.106 0.000 0.812 235 P CB 0.287 32.018 31.700 0.052 0.000 0.792 236 F N -4.025 115.813 119.950 -0.186 0.000 2.669 236 F HA 0.354 4.967 4.527 0.144 0.000 0.315 236 F C 1.099 176.792 175.800 -0.178 0.000 1.109 236 F CA -0.716 57.181 58.000 -0.172 0.000 1.028 236 F CB -0.751 38.155 39.000 -0.156 0.000 1.287 236 F HN -0.329 nan 8.300 nan 0.000 0.452 237 T N -1.716 112.786 114.554 -0.086 0.000 2.714 237 T HA -0.226 4.211 4.350 0.145 0.000 0.268 237 T C 1.510 176.159 174.700 -0.085 0.000 1.036 237 T CA 2.035 64.064 62.100 -0.117 0.000 1.148 237 T CB -0.575 68.228 68.868 -0.107 0.000 0.856 237 T HN 0.541 nan 8.240 nan 0.000 0.462 238 K N 0.105 120.476 120.400 -0.048 0.000 2.217 238 K HA 0.242 4.649 4.320 0.145 0.000 0.202 238 K C 2.206 178.601 176.600 -0.343 0.000 1.051 238 K CA 1.054 57.292 56.287 -0.082 0.000 0.952 238 K CB -0.730 31.835 32.500 0.107 0.000 0.736 238 K HN 0.580 nan 8.250 nan 0.000 0.453 239 M N 0.908 120.024 119.600 -0.807 0.000 2.086 239 M HA 0.017 4.584 4.480 0.145 0.000 0.261 239 M C 2.155 177.915 176.300 -0.899 0.000 1.067 239 M CA 2.100 56.759 55.300 -1.070 0.000 1.116 239 M CB -0.938 30.597 32.600 -1.776 0.000 1.348 239 M HN 0.279 nan 8.290 nan 0.000 0.407 240 G N -0.854 107.486 108.800 -0.766 0.000 2.421 240 G HA2 -0.217 3.830 3.960 0.145 0.000 0.217 240 G HA3 -0.217 3.830 3.960 0.145 0.000 0.217 240 G C 1.549 175.693 174.900 -1.260 0.000 1.143 240 G CA 1.140 45.702 45.100 -0.897 0.000 0.784 240 G HN 0.449 nan 8.290 nan 0.000 0.541 241 K N 1.053 120.872 120.400 -0.969 0.000 2.026 241 K HA -0.061 4.346 4.320 0.145 0.000 0.208 241 K C 2.662 178.883 176.600 -0.631 0.000 1.048 241 K CA 1.532 57.268 56.287 -0.920 0.000 0.929 241 K CB -0.350 31.882 32.500 -0.446 0.000 0.713 241 K HN 0.147 nan 8.250 nan 0.000 0.439 242 K N -0.156 119.953 120.400 -0.485 0.000 2.026 242 K HA 0.025 4.432 4.320 0.145 0.000 0.208 242 K C 2.368 178.769 176.600 -0.331 0.000 1.048 242 K CA 1.146 57.233 56.287 -0.332 0.000 0.929 242 K CB -1.130 31.217 32.500 -0.255 0.000 0.713 242 K HN 0.487 nan 8.250 nan 0.000 0.439 243 A N 0.908 123.460 122.820 -0.446 0.000 1.908 243 A HA -0.109 4.298 4.320 0.145 0.000 0.218 243 A C 2.217 179.622 177.584 -0.297 0.000 1.181 243 A CA 1.835 53.678 52.037 -0.323 0.000 0.627 243 A CB -0.591 18.165 19.000 -0.408 0.000 0.818 243 A HN 0.330 nan 8.150 nan 0.000 0.445 244 L N -0.207 120.652 121.223 -0.606 0.000 2.017 244 L HA -0.132 4.295 4.340 0.145 0.000 0.208 244 L C 2.184 178.956 176.870 -0.163 0.000 1.073 244 L CA 2.338 56.979 54.840 -0.332 0.000 0.745 244 L CB -0.665 41.049 42.059 -0.575 0.000 0.894 244 L HN 0.340 nan 8.230 nan 0.000 0.432 245 E N 0.005 120.067 120.200 -0.230 0.000 2.118 245 E HA -0.202 4.235 4.350 0.145 0.000 0.195 245 E C 2.278 178.831 176.600 -0.078 0.000 0.992 245 E CA 1.420 57.733 56.400 -0.145 0.000 0.804 245 E CB -0.561 29.044 29.700 -0.159 0.000 0.741 245 E HN 0.744 nan 8.360 nan 0.000 0.458 246 S N 0.329 115.996 115.700 -0.055 0.000 2.595 246 S HA -0.070 4.487 4.470 0.145 0.000 0.235 246 S C 1.849 176.451 174.600 0.003 0.000 0.974 246 S CA 0.966 59.159 58.200 -0.012 0.000 0.942 246 S CB -0.550 62.660 63.200 0.017 0.000 0.766 246 S HN 0.489 nan 8.310 nan 0.000 0.536 247 I N -2.253 118.317 120.570 -0.001 0.000 4.730 247 I HA 0.384 4.641 4.170 0.145 0.000 0.332 247 I C 1.522 177.602 176.117 -0.062 0.000 1.299 247 I CA -0.381 60.895 61.300 -0.040 0.000 1.294 247 I CB -0.009 37.916 38.000 -0.125 0.000 1.317 247 I HN 0.243 nan 8.210 nan 0.000 0.457 248 I N 0.844 121.379 120.570 -0.058 0.000 3.428 248 I HA -0.035 4.222 4.170 0.145 0.000 0.286 248 I C 1.780 177.879 176.117 -0.031 0.000 1.287 248 I CA 1.017 62.283 61.300 -0.055 0.000 1.396 248 I CB -0.803 37.163 38.000 -0.057 0.000 1.062 248 I HN 0.191 nan 8.210 nan 0.000 0.471 249 D N 0.534 120.917 120.400 -0.027 0.000 2.221 249 D HA -0.213 4.514 4.640 0.145 0.000 0.204 249 D C 1.994 178.290 176.300 -0.006 0.000 0.982 249 D CA 1.494 55.484 54.000 -0.018 0.000 0.857 249 D CB -1.566 39.223 40.800 -0.018 0.000 0.934 249 D HN 0.757 nan 8.370 nan 0.000 0.475 250 N N 0.165 118.866 118.700 0.001 0.000 2.463 250 N HA 0.391 5.218 4.740 0.145 0.000 0.181 250 N C 1.095 176.618 175.510 0.022 0.000 1.078 250 N CA 0.694 53.753 53.050 0.015 0.000 0.902 250 N CB -0.225 38.279 38.487 0.029 0.000 0.970 250 N HN 0.849 nan 8.380 nan 0.000 0.451 251 A N 0.772 123.601 122.820 0.016 0.000 2.287 251 A HA 0.472 4.879 4.320 0.145 0.000 0.273 251 A C 0.465 178.061 177.584 0.019 0.000 1.091 251 A CA 0.156 52.207 52.037 0.024 0.000 0.817 251 A CB -0.191 18.818 19.000 0.016 0.000 1.069 251 A HN 0.656 nan 8.150 nan 0.000 0.492 252 D N 0.026 120.440 120.400 0.025 0.000 2.360 252 D HA 0.139 4.866 4.640 0.145 0.000 0.242 252 D C 0.616 176.925 176.300 0.015 0.000 1.184 252 D CA 0.409 54.420 54.000 0.019 0.000 0.930 252 D CB 0.574 41.388 40.800 0.023 0.000 1.161 252 D HN 0.677 nan 8.370 nan 0.000 0.447 253 E N -0.806 119.401 120.200 0.012 0.000 2.110 253 E HA -0.107 4.330 4.350 0.145 0.000 0.193 253 E C 2.394 179.002 176.600 0.013 0.000 0.988 253 E CA 1.813 58.218 56.400 0.009 0.000 0.804 253 E CB -0.308 29.397 29.700 0.007 0.000 0.745 253 E HN 0.608 nan 8.360 nan 0.000 0.458 254 T N -0.163 114.401 114.554 0.017 0.000 2.746 254 T HA -0.133 4.304 4.350 0.145 0.000 0.267 254 T C 1.922 176.637 174.700 0.026 0.000 1.039 254 T CA 1.665 63.778 62.100 0.020 0.000 1.142 254 T CB -0.378 68.503 68.868 0.022 0.000 0.866 254 T HN 0.193 nan 8.240 nan 0.000 0.444 255 T N 2.125 116.697 114.554 0.030 0.000 2.777 255 T HA -0.070 4.367 4.350 0.145 0.000 0.266 255 T C 2.166 176.883 174.700 0.028 0.000 1.040 255 T CA 0.966 63.089 62.100 0.038 0.000 1.141 255 T CB -0.220 68.676 68.868 0.047 0.000 0.868 255 T HN 0.451 nan 8.240 nan 0.000 0.444 256 Q N 0.533 120.342 119.800 0.016 0.000 2.084 256 Q HA -0.143 4.284 4.340 0.145 0.000 0.202 256 Q C 2.393 178.397 176.000 0.007 0.000 0.978 256 Q CA 1.303 57.108 55.803 0.003 0.000 0.844 256 Q CB -0.130 28.605 28.738 -0.005 0.000 0.898 256 Q HN 0.607 nan 8.270 nan 0.000 0.426 257 E N 0.944 121.151 120.200 0.012 0.000 2.072 257 E HA -0.209 4.228 4.350 0.145 0.000 0.191 257 E C 2.108 178.722 176.600 0.024 0.000 0.985 257 E CA 0.661 57.069 56.400 0.014 0.000 0.801 257 E CB 0.066 29.774 29.700 0.014 0.000 0.750 257 E HN 0.152 nan 8.360 nan 0.000 0.452 258 R N 0.329 120.848 120.500 0.031 0.000 2.081 258 R HA -0.105 4.322 4.340 0.145 0.000 0.235 258 R C 2.432 178.763 176.300 0.052 0.000 1.131 258 R CA 1.236 57.361 56.100 0.042 0.000 0.960 258 R CB -0.152 30.177 30.300 0.048 0.000 0.856 258 R HN 0.237 nan 8.270 nan 0.000 0.436 259 L N -0.166 121.089 121.223 0.052 0.000 2.156 259 L HA -0.039 4.388 4.340 0.145 0.000 0.208 259 L C 2.660 179.576 176.870 0.077 0.000 1.095 259 L CA 1.009 55.890 54.840 0.067 0.000 0.770 259 L CB -0.371 41.718 42.059 0.050 0.000 0.914 259 L HN 0.186 nan 8.230 nan 0.000 0.439 260 R N -0.474 120.051 120.500 0.041 0.000 2.092 260 R HA -0.140 4.287 4.340 0.145 0.000 0.231 260 R C 2.659 179.003 176.300 0.074 0.000 1.119 260 R CA 1.552 57.673 56.100 0.036 0.000 0.970 260 R CB -0.319 29.981 30.300 -0.000 0.000 0.864 260 R HN 0.222 nan 8.270 nan 0.000 0.440 261 S N -0.229 115.503 115.700 0.054 0.000 2.368 261 S HA -0.076 4.481 4.470 0.145 0.000 0.224 261 S C 2.074 176.701 174.600 0.046 0.000 1.029 261 S CA 1.359 59.585 58.200 0.044 0.000 0.988 261 S CB -0.325 62.894 63.200 0.032 0.000 0.838 261 S HN 0.497 nan 8.310 nan 0.000 0.462 262 G N -0.351 108.484 108.800 0.060 0.000 2.418 262 G HA2 -0.226 3.821 3.960 0.145 0.000 0.217 262 G HA3 -0.226 3.821 3.960 0.145 0.000 0.217 262 G C 1.304 176.228 174.900 0.040 0.000 1.158 262 G CA 1.014 46.141 45.100 0.046 0.000 0.771 262 G HN 0.615 nan 8.290 nan 0.000 0.545 263 Y N 1.638 121.926 120.300 -0.020 0.000 2.128 263 Y HA -0.152 4.484 4.550 0.144 0.000 0.284 263 Y C 2.829 178.685 175.900 -0.074 0.000 1.154 263 Y CA 2.065 60.142 58.100 -0.039 0.000 1.149 263 Y CB 0.032 38.453 38.460 -0.065 0.000 0.976 263 Y HN 0.172 nan 8.280 nan 0.000 0.505 264 E N 0.222 120.399 120.200 -0.038 0.000 2.085 264 E HA -0.205 4.232 4.350 0.145 0.000 0.194 264 E C 1.813 178.308 176.600 -0.174 0.000 0.994 264 E CA 1.526 57.859 56.400 -0.111 0.000 0.801 264 E CB -0.431 29.258 29.700 -0.019 0.000 0.743 264 E HN 0.612 nan 8.360 nan 0.000 0.453 265 D N 0.497 120.817 120.400 -0.133 0.000 2.144 265 D HA -0.073 4.654 4.640 0.145 0.000 0.200 265 D C 1.821 177.977 176.300 -0.240 0.000 0.978 265 D CA 1.266 55.178 54.000 -0.147 0.000 0.833 265 D CB -0.205 40.540 40.800 -0.091 0.000 0.961 265 D HN 0.149 nan 8.370 nan 0.000 0.470 266 A N 0.771 123.427 122.820 -0.273 0.000 1.972 266 A HA -0.112 4.295 4.320 0.145 0.000 0.219 266 A C 2.169 179.509 177.584 -0.407 0.000 1.169 266 A CA 1.622 53.463 52.037 -0.326 0.000 0.635 266 A CB -0.391 18.427 19.000 -0.303 0.000 0.810 266 A HN 0.248 nan 8.150 nan 0.000 0.446 267 V N -2.819 116.797 119.914 -0.497 0.000 3.444 267 V HA 0.143 4.350 4.120 0.145 0.000 0.308 267 V C 1.198 177.120 176.094 -0.287 0.000 1.371 267 V CA 1.081 63.120 62.300 -0.435 0.000 1.141 267 V CB -0.308 31.174 31.823 -0.567 0.000 1.037 267 V HN 0.373 nan 8.190 nan 0.000 0.433 268 D N 0.666 120.923 120.400 -0.238 0.000 2.092 268 D HA -0.219 4.508 4.640 0.145 0.000 0.193 268 D C 1.843 178.209 176.300 0.109 0.000 0.994 268 D CA 2.089 56.039 54.000 -0.083 0.000 0.828 268 D CB -0.121 40.636 40.800 -0.072 0.000 0.963 268 D HN 0.471 nan 8.370 nan 0.000 0.450 269 Y N 0.619 120.876 120.300 -0.071 0.000 2.200 269 Y HA -0.039 4.597 4.550 0.143 0.000 0.290 269 Y C 2.175 177.994 175.900 -0.135 0.000 1.137 269 Y CA 0.976 59.043 58.100 -0.054 0.000 1.163 269 Y CB -1.238 37.094 38.460 -0.212 0.000 0.988 269 Y HN 0.064 nan 8.280 nan 0.000 0.518 270 N N 0.184 118.848 118.700 -0.060 0.000 2.205 270 N HA -0.183 4.644 4.740 0.145 0.000 0.186 270 N C 1.886 177.281 175.510 -0.192 0.000 1.015 270 N CA 1.224 54.188 53.050 -0.144 0.000 0.862 270 N CB -0.390 37.984 38.487 -0.189 0.000 0.986 270 N HN 0.282 nan 8.380 nan 0.000 0.429 271 R N -0.091 120.222 120.500 -0.311 0.000 2.152 271 R HA -0.102 4.325 4.340 0.145 0.000 0.232 271 R C 0.441 176.394 176.300 -0.579 0.000 1.117 271 R CA 1.186 56.982 56.100 -0.507 0.000 0.981 271 R CB -0.094 29.752 30.300 -0.756 0.000 0.870 271 R HN 0.318 nan 8.270 nan 0.000 0.451 272 Y N -1.011 119.237 120.300 -0.087 0.000 2.571 272 Y HA 0.210 4.847 4.550 0.145 0.000 0.275 272 Y C 1.034 176.852 175.900 -0.136 0.000 1.179 272 Y CA -0.415 57.604 58.100 -0.135 0.000 1.242 272 Y CB 0.884 39.250 38.460 -0.157 0.000 1.126 272 Y HN -0.127 nan 8.280 nan 0.000 0.524 273 V N -2.139 117.757 119.914 -0.031 0.000 3.279 273 V HA 0.668 4.875 4.120 0.145 0.000 0.213 273 V C 0.998 177.061 176.094 -0.051 0.000 1.335 273 V CA 0.490 62.771 62.300 -0.032 0.000 1.317 273 V CB 0.412 32.207 31.823 -0.047 0.000 1.209 273 V HN 0.355 nan 8.190 nan 0.000 0.525 274 G N 1.055 109.810 108.800 -0.074 0.000 2.422 274 G HA2 -0.119 3.928 3.960 0.145 0.000 0.607 274 G HA3 -0.119 3.928 3.960 0.145 0.000 0.607 274 G C -0.929 173.939 174.900 -0.053 0.000 1.270 274 G CA -0.139 44.921 45.100 -0.066 0.000 0.992 274 G HN 0.404 nan 8.290 nan 0.000 0.499 275 N N 0.362 119.047 118.700 -0.024 0.000 2.475 275 N HA 0.378 5.205 4.740 0.145 0.000 0.267 275 N C 1.143 176.597 175.510 -0.093 0.000 1.169 275 N CA 0.196 53.241 53.050 -0.009 0.000 0.947 275 N CB 0.347 38.893 38.487 0.097 0.000 1.061 275 N HN 1.107 nan 8.380 nan 0.000 0.466 276 I N 1.287 121.840 120.570 -0.029 0.000 3.569 276 I HA 0.231 4.488 4.170 0.145 0.000 0.334 276 I C -0.202 175.986 176.117 0.118 0.000 1.570 276 I CA -0.657 60.622 61.300 -0.035 0.000 1.082 276 I CB -0.261 37.755 38.000 0.026 0.000 1.323 276 I HN 0.217 nan 8.210 nan 0.000 0.489 277 Y N 1.399 121.803 120.300 0.174 0.000 2.815 277 Y HA -0.484 4.155 4.550 0.148 0.000 0.471 277 Y C 2.641 178.645 175.900 0.172 0.000 1.140 277 Y CA 2.146 60.354 58.100 0.181 0.000 2.728 277 Y CB -1.965 36.563 38.460 0.113 0.000 1.169 277 Y HN 0.530 nan 8.280 nan 0.000 0.620 278 T N -1.822 112.920 114.554 0.313 0.000 2.822 278 T HA -0.096 4.341 4.350 0.145 0.000 0.270 278 T C 1.829 176.685 174.700 0.259 0.000 1.064 278 T CA 1.942 64.161 62.100 0.199 0.000 1.131 278 T CB -1.095 67.848 68.868 0.125 0.000 0.858 278 T HN 0.831 nan 8.240 nan 0.000 0.483 279 G N 0.101 109.049 108.800 0.247 0.000 2.880 279 G HA2 0.122 4.169 3.960 0.145 0.000 0.209 279 G HA3 0.122 4.169 3.960 0.145 0.000 0.209 279 G C 1.656 176.675 174.900 0.198 0.000 1.157 279 G CA 0.426 45.676 45.100 0.250 0.000 0.779 279 G HN 0.523 nan 8.290 nan 0.000 0.539 280 S N 0.626 116.441 115.700 0.191 0.000 2.365 280 S HA -0.192 4.365 4.470 0.145 0.000 0.225 280 S C 2.177 176.772 174.600 -0.009 0.000 1.039 280 S CA 1.424 59.675 58.200 0.084 0.000 1.033 280 S CB -0.297 62.962 63.200 0.099 0.000 0.887 280 S HN 0.339 nan 8.310 nan 0.000 0.447 281 L N 0.642 121.858 121.223 -0.011 0.000 2.046 281 L HA -0.082 4.345 4.340 0.145 0.000 0.208 281 L C 1.843 178.447 176.870 -0.443 0.000 1.077 281 L CA 1.831 56.503 54.840 -0.280 0.000 0.747 281 L CB -0.839 40.925 42.059 -0.493 0.000 0.896 281 L HN 0.289 nan 8.230 nan 0.000 0.432 282 Y N -1.351 118.963 120.300 0.023 0.000 2.457 282 Y HA -0.056 4.581 4.550 0.146 0.000 0.292 282 Y C 2.162 178.045 175.900 -0.028 0.000 1.125 282 Y CA 0.956 59.061 58.100 0.009 0.000 1.254 282 Y CB -0.483 37.996 38.460 0.033 0.000 1.012 282 Y HN 0.275 nan 8.280 nan 0.000 0.555 283 L N -0.968 120.260 121.223 0.008 0.000 2.109 283 L HA -0.086 4.341 4.340 0.145 0.000 0.207 283 L C 2.386 179.152 176.870 -0.172 0.000 1.086 283 L CA 1.788 56.540 54.840 -0.146 0.000 0.760 283 L CB -1.011 40.912 42.059 -0.227 0.000 0.910 283 L HN 0.110 nan 8.230 nan 0.000 0.437 284 S N -0.895 114.706 115.700 -0.165 0.000 2.383 284 S HA -0.141 4.416 4.470 0.145 0.000 0.227 284 S C 1.997 176.487 174.600 -0.184 0.000 1.026 284 S CA 1.352 59.429 58.200 -0.204 0.000 0.981 284 S CB -0.494 62.585 63.200 -0.202 0.000 0.818 284 S HN 0.478 nan 8.310 nan 0.000 0.472 285 L N 1.588 122.732 121.223 -0.131 0.000 2.093 285 L HA 0.110 4.537 4.340 0.145 0.000 0.208 285 L C 1.967 178.817 176.870 -0.033 0.000 1.085 285 L CA 1.634 56.428 54.840 -0.077 0.000 0.755 285 L CB -0.539 41.518 42.059 -0.003 0.000 0.904 285 L HN 0.397 nan 8.230 nan 0.000 0.435 286 I N -1.505 119.063 120.570 -0.004 0.000 2.202 286 I HA -0.282 3.975 4.170 0.145 0.000 0.242 286 I C 2.647 178.720 176.117 -0.072 0.000 1.091 286 I CA 1.408 62.746 61.300 0.064 0.000 1.368 286 I CB -0.579 37.498 38.000 0.129 0.000 1.058 286 I HN 0.304 nan 8.210 nan 0.000 0.410 287 S N 1.085 116.591 115.700 -0.324 0.000 2.359 287 S HA -0.215 4.342 4.470 0.145 0.000 0.224 287 S C 2.026 176.371 174.600 -0.425 0.000 1.035 287 S CA 1.635 59.354 58.200 -0.801 0.000 1.018 287 S CB -0.375 62.383 63.200 -0.736 0.000 0.876 287 S HN 0.337 nan 8.310 nan 0.000 0.448 288 L N 1.680 122.754 121.223 -0.248 0.000 2.017 288 L HA 0.042 4.469 4.340 0.145 0.000 0.208 288 L C 2.110 178.950 176.870 -0.051 0.000 1.073 288 L CA 1.765 56.519 54.840 -0.144 0.000 0.745 288 L CB -0.786 41.203 42.059 -0.116 0.000 0.894 288 L HN 0.402 nan 8.230 nan 0.000 0.432 289 L N -0.758 120.466 121.223 0.001 0.000 2.131 289 L HA -0.181 4.246 4.340 0.145 0.000 0.210 289 L C 2.373 179.354 176.870 0.185 0.000 1.092 289 L CA 1.497 56.419 54.840 0.136 0.000 0.759 289 L CB -0.508 41.662 42.059 0.185 0.000 0.903 289 L HN 0.402 nan 8.230 nan 0.000 0.435 290 E N -0.791 119.466 120.200 0.096 0.000 2.276 290 E HA -0.020 4.417 4.350 0.145 0.000 0.193 290 E C 1.367 177.997 176.600 0.049 0.000 0.983 290 E CA 0.190 56.658 56.400 0.114 0.000 0.861 290 E CB 0.145 29.977 29.700 0.221 0.000 0.817 290 E HN 0.462 nan 8.360 nan 0.000 0.485 291 N N 0.755 119.430 118.700 -0.043 0.000 2.373 291 N HA 0.030 4.857 4.740 0.145 0.000 0.181 291 N C 0.346 175.851 175.510 -0.007 0.000 1.082 291 N CA 0.210 53.237 53.050 -0.040 0.000 0.885 291 N CB 0.687 39.099 38.487 -0.125 0.000 0.977 291 N HN 0.011 nan 8.380 nan 0.000 0.462 292 R N 0.505 121.012 120.500 0.013 0.000 2.832 292 R HA 0.209 4.636 4.340 0.145 0.000 0.271 292 R C -1.079 175.269 176.300 0.080 0.000 0.996 292 R CA -0.471 55.651 56.100 0.035 0.000 0.977 292 R CB 1.194 31.509 30.300 0.026 0.000 1.168 292 R HN -0.160 nan 8.270 nan 0.000 0.482 293 D N 3.625 124.072 120.400 0.078 0.000 3.163 293 D HA 0.155 4.882 4.640 0.145 0.000 0.284 293 D C -0.142 176.238 176.300 0.134 0.000 1.368 293 D CA -0.052 54.008 54.000 0.099 0.000 0.895 293 D CB 0.301 41.136 40.800 0.059 0.000 1.061 293 D HN 0.334 nan 8.370 nan 0.000 0.496 294 L N 1.023 122.352 121.223 0.176 0.000 2.485 294 L HA -0.015 4.412 4.340 0.145 0.000 0.275 294 L C 1.069 178.078 176.870 0.231 0.000 1.207 294 L CA 0.219 55.150 54.840 0.151 0.000 0.855 294 L CB 0.479 42.587 42.059 0.082 0.000 1.114 294 L HN -0.075 nan 8.230 nan 0.000 0.485 295 Q N 1.862 121.754 119.800 0.154 0.000 2.230 295 Q HA 0.425 4.852 4.340 0.145 0.000 0.248 295 Q C -0.060 176.036 176.000 0.160 0.000 0.915 295 Q CA -0.546 55.359 55.803 0.171 0.000 0.900 295 Q CB 1.761 30.560 28.738 0.101 0.000 1.229 295 Q HN 0.708 nan 8.270 nan 0.000 0.439 296 A N 0.566 123.514 122.820 0.213 0.000 2.555 296 A HA 0.372 4.779 4.320 0.145 0.000 0.233 296 A C 1.226 178.856 177.584 0.076 0.000 1.060 296 A CA 1.086 53.218 52.037 0.157 0.000 0.759 296 A CB -0.419 18.691 19.000 0.183 0.000 0.995 296 A HN 1.020 nan 8.150 nan 0.000 0.506 297 G N 0.755 109.578 108.800 0.040 0.000 2.241 297 G HA2 -0.209 3.838 3.960 0.145 0.000 0.244 297 G HA3 -0.209 3.838 3.960 0.145 0.000 0.244 297 G C 0.150 175.057 174.900 0.012 0.000 0.998 297 G CA 0.508 45.624 45.100 0.027 0.000 0.621 297 G HN 0.904 nan 8.290 nan 0.000 0.519 298 E N 0.783 120.989 120.200 0.010 0.000 2.374 298 E HA 0.502 4.939 4.350 0.145 0.000 0.260 298 E C -0.263 176.337 176.600 -0.000 0.000 1.101 298 E CA 0.254 56.657 56.400 0.006 0.000 0.907 298 E CB 0.749 30.461 29.700 0.019 0.000 1.014 298 E HN 0.159 nan 8.360 nan 0.000 0.427 299 T N 1.897 116.459 114.554 0.013 0.000 2.823 299 T HA 0.478 4.915 4.350 0.145 0.000 0.279 299 T C 0.007 174.810 174.700 0.173 0.000 0.998 299 T CA -0.537 61.596 62.100 0.056 0.000 0.994 299 T CB 0.636 69.501 68.868 -0.005 0.000 0.960 299 T HN 0.245 nan 8.240 nan 0.000 0.448 300 I N 1.645 122.317 120.570 0.169 0.000 2.460 300 I HA 0.581 4.838 4.170 0.145 0.000 0.298 300 I C 0.757 176.937 176.117 0.104 0.000 0.989 300 I CA -0.827 60.551 61.300 0.129 0.000 1.173 300 I CB 1.743 39.724 38.000 -0.032 0.000 1.338 300 I HN 0.698 nan 8.210 nan 0.000 0.456 301 G N 6.071 114.777 108.800 -0.157 0.000 2.368 301 G HA2 0.682 4.729 3.960 0.145 0.000 0.320 301 G HA3 0.682 4.729 3.960 0.145 0.000 0.320 301 G C -1.155 173.157 174.900 -0.981 0.000 1.158 301 G CA -0.322 44.331 45.100 -0.744 0.000 0.912 301 G HN 0.298 nan 8.290 nan 0.000 0.456 302 L N 1.891 122.271 121.223 -1.405 0.000 2.346 302 L HA 0.575 5.002 4.340 0.145 0.000 0.276 302 L C -0.825 175.366 176.870 -1.131 0.000 1.006 302 L CA -0.790 53.337 54.840 -1.189 0.000 0.817 302 L CB 2.107 43.446 42.059 -1.200 0.000 1.272 302 L HN 0.495 nan 8.230 nan 0.000 0.421 303 F N 2.274 121.766 119.950 -0.763 0.000 2.477 303 F HA 0.662 5.281 4.527 0.153 0.000 0.335 303 F C -0.088 175.667 175.800 -0.075 0.000 1.130 303 F CA -0.441 57.388 58.000 -0.285 0.000 0.948 303 F CB 1.756 40.727 39.000 -0.048 0.000 1.154 303 F HN 0.398 nan 8.300 nan 0.000 0.439 304 S N 6.041 121.362 115.700 -0.632 0.000 2.475 304 S HA 0.581 5.138 4.470 0.145 0.000 0.298 304 S C -1.661 172.492 174.600 -0.746 0.000 1.119 304 S CA -0.256 57.685 58.200 -0.431 0.000 1.085 304 S CB 0.562 63.783 63.200 0.035 0.000 1.028 304 S HN 0.639 nan 8.310 nan 0.000 0.489 305 Y N 2.125 122.025 120.300 -0.667 0.000 2.536 305 Y HA 0.689 5.333 4.550 0.156 0.000 0.347 305 Y C -0.150 175.529 175.900 -0.368 0.000 1.000 305 Y CA -0.541 57.209 58.100 -0.583 0.000 1.051 305 Y CB 2.023 40.111 38.460 -0.620 0.000 1.259 305 Y HN 0.779 nan 8.280 nan 0.000 0.468 306 G N 2.507 110.620 108.800 -1.145 0.000 2.741 306 G HA2 0.444 4.491 3.960 0.145 0.000 0.293 306 G HA3 0.444 4.491 3.960 0.145 0.000 0.293 306 G C -1.437 172.823 174.900 -1.066 0.000 1.457 306 G CA -0.749 43.877 45.100 -0.791 0.000 1.098 306 G HN 0.659 nan 8.290 nan 0.000 0.536 307 S N -0.330 114.985 115.700 -0.642 0.000 2.569 307 S HA 0.518 5.075 4.470 0.145 0.000 0.274 307 S C 1.488 175.995 174.600 -0.154 0.000 1.353 307 S CA 1.469 59.525 58.200 -0.239 0.000 1.023 307 S CB 1.148 64.421 63.200 0.122 0.000 0.876 307 S HN 2.037 nan 8.310 nan 0.000 0.540 308 G N 0.783 109.537 108.800 -0.077 0.000 2.796 308 G HA2 -0.132 3.915 3.960 0.145 0.000 0.198 308 G HA3 -0.132 3.915 3.960 0.145 0.000 0.198 308 G C -0.044 174.715 174.900 -0.235 0.000 1.062 308 G CA 0.138 45.134 45.100 -0.173 0.000 0.752 308 G HN 1.444 nan 8.290 nan 0.000 0.487 309 S N -0.998 114.586 115.700 -0.193 0.000 2.588 309 S HA 0.833 5.390 4.470 0.145 0.000 0.275 309 S C -1.218 173.212 174.600 -0.285 0.000 1.130 309 S CA -0.229 57.833 58.200 -0.230 0.000 0.855 309 S CB 2.899 66.069 63.200 -0.050 0.000 1.116 309 S HN 1.254 nan 8.310 nan 0.000 0.472 310 V N 0.817 120.465 119.914 -0.443 0.000 2.686 310 V HA 0.847 5.054 4.120 0.145 0.000 0.306 310 V C 0.468 176.252 176.094 -0.516 0.000 1.065 310 V CA -0.063 61.924 62.300 -0.521 0.000 0.894 310 V CB 1.683 33.012 31.823 -0.823 0.000 1.004 310 V HN 1.314 nan 8.190 nan 0.000 0.424 311 G N 2.434 111.134 108.800 -0.167 0.000 2.533 311 G HA2 0.814 4.861 3.960 0.145 0.000 0.304 311 G HA3 0.814 4.861 3.960 0.145 0.000 0.304 311 G C -1.468 173.528 174.900 0.160 0.000 1.263 311 G CA -0.461 44.704 45.100 0.109 0.000 0.964 311 G HN 0.709 nan 8.290 nan 0.000 0.479 312 E N -0.290 120.065 120.200 0.259 0.000 2.354 312 E HA 0.455 4.892 4.350 0.145 0.000 0.283 312 E C -2.235 174.671 176.600 0.510 0.000 0.938 312 E CA -0.691 55.948 56.400 0.398 0.000 0.777 312 E CB 2.255 32.208 29.700 0.423 0.000 1.222 312 E HN 0.289 nan 8.360 nan 0.000 0.423 313 F N 5.397 125.566 119.950 0.366 0.000 2.507 313 F HA 0.614 5.229 4.527 0.146 0.000 0.325 313 F C -1.496 174.378 175.800 0.123 0.000 1.116 313 F CA -0.264 57.843 58.000 0.177 0.000 0.930 313 F CB 0.994 40.031 39.000 0.061 0.000 1.146 313 F HN 0.488 nan 8.300 nan 0.000 0.447 314 Y N 1.739 121.825 120.300 -0.358 0.000 2.705 314 Y HA 0.767 5.406 4.550 0.148 0.000 0.332 314 Y C -1.311 174.445 175.900 -0.240 0.000 1.221 314 Y CA -1.211 56.833 58.100 -0.094 0.000 1.059 314 Y CB 0.871 39.353 38.460 0.037 0.000 1.298 314 Y HN 0.542 nan 8.280 nan 0.000 0.459 315 S N 1.161 116.992 115.700 0.217 0.000 2.634 315 S HA 0.998 5.555 4.470 0.145 0.000 0.296 315 S C -1.074 173.674 174.600 0.247 0.000 1.104 315 S CA -0.257 58.050 58.200 0.178 0.000 0.920 315 S CB 1.773 65.279 63.200 0.511 0.000 1.111 315 S HN 1.736 nan 8.310 nan 0.000 0.493 316 A N 0.975 123.888 122.820 0.154 0.000 2.520 316 A HA 0.763 5.170 4.320 0.145 0.000 0.298 316 A C -0.592 177.037 177.584 0.075 0.000 1.051 316 A CA -0.770 51.346 52.037 0.132 0.000 0.690 316 A CB 1.550 20.624 19.000 0.124 0.000 1.281 316 A HN 0.806 nan 8.150 nan 0.000 0.402 317 T N 2.501 117.085 114.554 0.050 0.000 2.779 317 T HA 0.494 4.931 4.350 0.145 0.000 0.280 317 T C 0.000 174.680 174.700 -0.034 0.000 0.987 317 T CA -0.277 61.831 62.100 0.013 0.000 0.966 317 T CB 0.644 69.528 68.868 0.025 0.000 0.933 317 T HN 0.487 nan 8.240 nan 0.000 0.442 318 L N 3.346 124.512 121.223 -0.095 0.000 2.513 318 L HA 0.160 4.587 4.340 0.145 0.000 0.272 318 L C 0.350 177.183 176.870 -0.061 0.000 1.187 318 L CA -0.351 54.367 54.840 -0.203 0.000 0.895 318 L CB 0.194 42.029 42.059 -0.373 0.000 1.147 318 L HN 0.356 nan 8.230 nan 0.000 0.483 319 V N 2.725 122.631 119.914 -0.012 0.000 2.732 319 V HA 0.044 4.251 4.120 0.145 0.000 0.297 319 V C 0.461 176.660 176.094 0.174 0.000 1.060 319 V CA -0.595 61.749 62.300 0.074 0.000 1.038 319 V CB 1.488 33.348 31.823 0.061 0.000 1.003 319 V HN 0.690 nan 8.190 nan 0.000 0.481 320 E N 2.993 123.274 120.200 0.134 0.000 2.480 320 E HA 0.311 4.748 4.350 0.145 0.000 0.258 320 E C 1.057 177.760 176.600 0.171 0.000 0.984 320 E CA 1.206 57.694 56.400 0.148 0.000 0.930 320 E CB 0.092 29.849 29.700 0.095 0.000 0.936 320 E HN 1.008 nan 8.360 nan 0.000 0.466 321 G N 3.885 112.790 108.800 0.175 0.000 2.143 321 G HA2 -0.384 3.663 3.960 0.145 0.000 0.248 321 G HA3 -0.384 3.663 3.960 0.145 0.000 0.248 321 G C 0.567 175.590 174.900 0.205 0.000 0.991 321 G CA 0.709 45.893 45.100 0.140 0.000 0.689 321 G HN 0.791 nan 8.290 nan 0.000 0.522 322 Y N 0.082 120.474 120.300 0.153 0.000 2.274 322 Y HA 0.089 4.726 4.550 0.145 0.000 0.290 322 Y C 2.326 178.338 175.900 0.187 0.000 1.145 322 Y CA 1.547 59.757 58.100 0.183 0.000 1.203 322 Y CB -0.307 38.217 38.460 0.106 0.000 0.984 322 Y HN 0.149 nan 8.280 nan 0.000 0.533 323 K N 0.827 120.742 120.400 -0.809 0.000 2.160 323 K HA -0.166 4.241 4.320 0.145 0.000 0.206 323 K C 1.107 177.583 176.600 -0.207 0.000 1.047 323 K CA 1.477 57.413 56.287 -0.585 0.000 0.930 323 K CB -0.548 31.630 32.500 -0.537 0.000 0.720 323 K HN 0.567 nan 8.250 nan 0.000 0.450 324 D N -0.355 119.958 120.400 -0.145 0.000 2.378 324 D HA -0.066 4.661 4.640 0.145 0.000 0.227 324 D C 0.479 176.547 176.300 -0.386 0.000 1.012 324 D CA 0.706 54.570 54.000 -0.227 0.000 0.905 324 D CB 0.022 40.668 40.800 -0.256 0.000 0.895 324 D HN 0.379 nan 8.370 nan 0.000 0.532 325 H N -0.919 118.158 119.070 0.011 0.000 2.512 325 H HA 0.327 4.970 4.556 0.145 0.000 0.276 325 H C 0.298 175.675 175.328 0.080 0.000 1.126 325 H CA -0.181 55.899 56.048 0.053 0.000 1.060 325 H CB 0.599 30.412 29.762 0.086 0.000 1.646 325 H HN -0.063 nan 8.280 nan 0.000 0.571 326 L N 0.159 121.452 121.223 0.118 0.000 2.376 326 L HA 0.377 4.804 4.340 0.145 0.000 0.267 326 L C -0.011 176.879 176.870 0.033 0.000 1.035 326 L CA -0.643 54.281 54.840 0.140 0.000 0.800 326 L CB 1.374 43.528 42.059 0.160 0.000 1.290 326 L HN 0.173 nan 8.230 nan 0.000 0.462 327 D N 0.482 120.862 120.400 -0.033 0.000 2.739 327 D HA 0.046 4.773 4.640 0.145 0.000 0.335 327 D C 0.556 176.636 176.300 -0.366 0.000 1.216 327 D CA 0.002 53.846 54.000 -0.261 0.000 0.808 327 D CB 1.396 41.948 40.800 -0.413 0.000 1.121 327 D HN 0.556 nan 8.370 nan 0.000 0.499 328 Q N 1.071 120.843 119.800 -0.047 0.000 2.096 328 Q HA -0.191 4.236 4.340 0.145 0.000 0.204 328 Q C 1.910 177.931 176.000 0.036 0.000 0.982 328 Q CA 1.846 57.711 55.803 0.103 0.000 0.850 328 Q CB 0.232 29.049 28.738 0.131 0.000 0.901 328 Q HN 0.353 nan 8.270 nan 0.000 0.422 329 A N 0.871 123.671 122.820 -0.034 0.000 1.858 329 A HA -0.144 4.263 4.320 0.145 0.000 0.216 329 A C 2.344 179.887 177.584 -0.068 0.000 1.190 329 A CA 1.860 53.874 52.037 -0.038 0.000 0.617 329 A CB -1.247 17.725 19.000 -0.047 0.000 0.827 329 A HN 0.581 nan 8.150 nan 0.000 0.443 330 A N -0.646 122.090 122.820 -0.139 0.000 1.908 330 A HA -0.235 4.172 4.320 0.145 0.000 0.218 330 A C 1.930 179.452 177.584 -0.104 0.000 1.181 330 A CA 1.909 53.856 52.037 -0.150 0.000 0.627 330 A CB -1.113 17.757 19.000 -0.217 0.000 0.818 330 A HN 0.788 nan 8.150 nan 0.000 0.445 331 H N -0.741 118.289 119.070 -0.067 0.000 2.389 331 H HA -0.036 4.608 4.556 0.146 0.000 0.299 331 H C 2.597 177.826 175.328 -0.166 0.000 1.081 331 H CA 1.525 57.499 56.048 -0.125 0.000 1.345 331 H CB 0.093 29.909 29.762 0.091 0.000 1.393 331 H HN 0.574 nan 8.280 nan 0.000 0.520 332 K N 1.301 121.709 120.400 0.014 0.000 2.057 332 K HA 0.031 4.438 4.320 0.145 0.000 0.207 332 K C 2.340 178.899 176.600 -0.068 0.000 1.049 332 K CA 1.105 57.366 56.287 -0.044 0.000 0.931 332 K CB -1.110 31.396 32.500 0.010 0.000 0.714 332 K HN 0.403 nan 8.250 nan 0.000 0.440 333 A N 0.655 123.444 122.820 -0.052 0.000 1.902 333 A HA 0.055 4.462 4.320 0.145 0.000 0.217 333 A C 2.404 179.949 177.584 -0.065 0.000 1.181 333 A CA 1.693 53.697 52.037 -0.054 0.000 0.623 333 A CB -0.470 18.502 19.000 -0.047 0.000 0.818 333 A HN 0.564 nan 8.150 nan 0.000 0.443 334 L N -0.210 120.964 121.223 -0.082 0.000 2.013 334 L HA -0.168 4.259 4.340 0.145 0.000 0.212 334 L C 2.311 179.120 176.870 -0.102 0.000 1.073 334 L CA 1.884 56.657 54.840 -0.111 0.000 0.753 334 L CB -0.473 41.461 42.059 -0.208 0.000 0.890 334 L HN 0.418 nan 8.230 nan 0.000 0.432 335 L N -0.699 120.463 121.223 -0.102 0.000 2.044 335 L HA -0.163 4.264 4.340 0.145 0.000 0.205 335 L C 2.355 179.141 176.870 -0.140 0.000 1.075 335 L CA 1.112 55.880 54.840 -0.119 0.000 0.747 335 L CB -0.762 41.201 42.059 -0.159 0.000 0.903 335 L HN 0.352 nan 8.230 nan 0.000 0.435 336 N N -0.046 118.578 118.700 -0.127 0.000 2.142 336 N HA -0.156 4.671 4.740 0.145 0.000 0.186 336 N C 1.443 176.935 175.510 -0.029 0.000 1.023 336 N CA 1.373 54.362 53.050 -0.101 0.000 0.852 336 N CB -0.644 37.791 38.487 -0.087 0.000 0.998 336 N HN 0.283 nan 8.380 nan 0.000 0.424 337 N N 0.954 119.641 118.700 -0.022 0.000 2.501 337 N HA 0.060 4.887 4.740 0.145 0.000 0.195 337 N C 0.514 176.043 175.510 0.032 0.000 1.213 337 N CA 0.045 53.098 53.050 0.006 0.000 0.864 337 N CB 0.101 38.583 38.487 -0.008 0.000 0.999 337 N HN 0.347 nan 8.380 nan 0.000 0.454 338 R N 0.162 120.706 120.500 0.073 0.000 2.637 338 R HA 0.298 4.725 4.340 0.145 0.000 0.269 338 R C 0.037 176.467 176.300 0.216 0.000 1.089 338 R CA 0.107 56.292 56.100 0.141 0.000 1.177 338 R CB 0.366 30.821 30.300 0.258 0.000 1.091 338 R HN 0.132 nan 8.270 nan 0.000 0.540 339 T N 1.136 115.781 114.554 0.152 0.000 2.779 339 T HA 0.124 4.561 4.350 0.145 0.000 0.280 339 T C -0.334 174.268 174.700 -0.163 0.000 0.987 339 T CA -0.680 61.479 62.100 0.098 0.000 0.966 339 T CB 1.370 70.364 68.868 0.210 0.000 0.933 339 T HN 0.474 nan 8.240 nan 0.000 0.442 340 E N 2.492 122.444 120.200 -0.412 0.000 2.366 340 E HA 0.433 4.870 4.350 0.145 0.000 0.266 340 E C -0.548 175.860 176.600 -0.319 0.000 1.051 340 E CA -0.734 55.197 56.400 -0.780 0.000 0.884 340 E CB 0.681 30.072 29.700 -0.516 0.000 1.006 340 E HN 0.488 nan 8.360 nan 0.000 0.417 341 V N 1.109 120.856 119.914 -0.279 0.000 2.789 341 V HA 0.499 4.706 4.120 0.145 0.000 0.311 341 V C -0.021 176.056 176.094 -0.028 0.000 1.073 341 V CA -0.616 61.626 62.300 -0.096 0.000 0.921 341 V CB 1.220 33.026 31.823 -0.030 0.000 1.009 341 V HN 0.814 nan 8.190 nan 0.000 0.426 342 S N 2.621 118.326 115.700 0.009 0.000 2.572 342 S HA 0.180 4.737 4.470 0.145 0.000 0.267 342 S C 1.110 175.769 174.600 0.099 0.000 1.361 342 S CA 0.266 58.486 58.200 0.034 0.000 1.009 342 S CB 1.185 64.399 63.200 0.024 0.000 0.888 342 S HN 1.139 nan 8.310 nan 0.000 0.553 343 V N 1.296 121.272 119.914 0.103 0.000 2.594 343 V HA -0.135 4.072 4.120 0.145 0.000 0.253 343 V C 2.220 178.433 176.094 0.199 0.000 1.069 343 V CA 2.062 64.476 62.300 0.190 0.000 1.082 343 V CB -0.964 30.939 31.823 0.133 0.000 0.680 343 V HN 0.835 nan 8.190 nan 0.000 0.469 344 D N 0.546 121.004 120.400 0.096 0.000 2.084 344 D HA -0.115 4.612 4.640 0.145 0.000 0.196 344 D C 2.289 178.604 176.300 0.024 0.000 0.985 344 D CA 1.713 55.737 54.000 0.041 0.000 0.826 344 D CB -0.199 40.606 40.800 0.008 0.000 0.978 344 D HN 0.431 nan 8.370 nan 0.000 0.456 345 A N 0.678 123.519 122.820 0.035 0.000 1.908 345 A HA -0.235 4.172 4.320 0.145 0.000 0.218 345 A C 2.203 179.877 177.584 0.151 0.000 1.181 345 A CA 1.616 53.648 52.037 -0.009 0.000 0.627 345 A CB -1.198 17.810 19.000 0.012 0.000 0.818 345 A HN 0.385 nan 8.150 nan 0.000 0.445 346 Y N 1.182 121.584 120.300 0.169 0.000 2.114 346 Y HA -0.262 4.374 4.550 0.144 0.000 0.282 346 Y C 2.033 178.074 175.900 0.236 0.000 1.165 346 Y CA 2.301 60.548 58.100 0.245 0.000 1.148 346 Y CB -0.650 37.877 38.460 0.112 0.000 0.972 346 Y HN 0.495 nan 8.280 nan 0.000 0.504 347 E N -0.731 119.272 120.200 -0.329 0.000 2.204 347 E HA -0.152 4.285 4.350 0.145 0.000 0.195 347 E C 2.036 178.557 176.600 -0.131 0.000 0.990 347 E CA 1.529 57.687 56.400 -0.404 0.000 0.821 347 E CB -0.164 29.408 29.700 -0.215 0.000 0.750 347 E HN 0.527 nan 8.360 nan 0.000 0.477 348 T N 0.598 115.095 114.554 -0.095 0.000 2.770 348 T HA -0.089 4.348 4.350 0.145 0.000 0.263 348 T C 1.438 176.097 174.700 -0.069 0.000 1.039 348 T CA 0.796 62.824 62.100 -0.119 0.000 1.142 348 T CB -0.262 68.463 68.868 -0.237 0.000 0.868 348 T HN 0.064 nan 8.240 nan 0.000 0.435 349 F N 0.757 120.705 119.950 -0.002 0.000 2.095 349 F HA 0.012 4.626 4.527 0.145 0.000 0.298 349 F C 1.999 177.857 175.800 0.097 0.000 1.104 349 F CA 0.779 58.812 58.000 0.055 0.000 1.232 349 F CB -0.871 38.178 39.000 0.081 0.000 0.987 349 F HN 0.094 nan 8.300 nan 0.000 0.475 350 F N 1.142 121.148 119.950 0.093 0.000 2.120 350 F HA -0.298 4.316 4.527 0.146 0.000 0.300 350 F C 2.419 178.275 175.800 0.093 0.000 1.095 350 F CA 1.988 59.997 58.000 0.014 0.000 1.249 350 F CB -0.539 38.303 39.000 -0.263 0.000 0.995 350 F HN -0.303 nan 8.300 nan 0.000 0.480 351 K N 0.002 120.542 120.400 0.234 0.000 2.025 351 K HA -0.095 4.312 4.320 0.145 0.000 0.207 351 K C 2.069 178.720 176.600 0.085 0.000 1.049 351 K CA 1.603 57.985 56.287 0.158 0.000 0.933 351 K CB -0.676 31.884 32.500 0.099 0.000 0.714 351 K HN 0.404 nan 8.250 nan 0.000 0.438 352 R N -0.831 119.712 120.500 0.072 0.000 2.096 352 R HA -0.024 4.403 4.340 0.145 0.000 0.235 352 R C 2.223 178.531 176.300 0.014 0.000 1.127 352 R CA 1.765 57.882 56.100 0.029 0.000 0.968 352 R CB -0.451 29.865 30.300 0.027 0.000 0.861 352 R HN 0.325 nan 8.270 nan 0.000 0.440 353 F N 2.108 122.012 119.950 -0.077 0.000 2.146 353 F HA -0.188 4.423 4.527 0.141 0.000 0.298 353 F C 1.769 177.475 175.800 -0.157 0.000 1.096 353 F CA 1.536 59.459 58.000 -0.128 0.000 1.275 353 F CB -0.076 38.828 39.000 -0.159 0.000 1.008 353 F HN -0.034 nan 8.300 nan 0.000 0.480 354 D N -0.053 120.397 120.400 0.084 0.000 2.182 354 D HA -0.184 4.543 4.640 0.145 0.000 0.201 354 D C 1.127 177.393 176.300 -0.058 0.000 0.986 354 D CA 1.555 55.567 54.000 0.020 0.000 0.847 354 D CB -0.258 40.568 40.800 0.044 0.000 0.942 354 D HN 0.447 nan 8.370 nan 0.000 0.467 355 D N -0.368 119.984 120.400 -0.079 0.000 2.433 355 D HA 0.040 4.768 4.640 0.145 0.000 0.211 355 D C 0.527 176.727 176.300 -0.166 0.000 1.114 355 D CA -0.033 53.910 54.000 -0.095 0.000 0.837 355 D CB 1.682 42.452 40.800 -0.050 0.000 0.984 355 D HN -0.156 nan 8.370 nan 0.000 0.505 356 V N 1.861 121.599 119.914 -0.294 0.000 5.616 356 V HA -0.283 3.924 4.120 0.145 0.000 0.301 356 V C 0.043 175.877 176.094 -0.434 0.000 0.564 356 V CA 0.879 62.896 62.300 -0.473 0.000 0.653 356 V CB -2.089 29.484 31.823 -0.416 0.000 0.372 356 V HN 0.319 nan 8.190 nan 0.000 1.029 357 E N 0.363 120.402 120.200 -0.269 0.000 2.003 357 E HA 0.421 4.858 4.350 0.145 0.000 0.279 357 E C 0.103 176.622 176.600 -0.136 0.000 1.132 357 E CA -0.518 55.807 56.400 -0.126 0.000 0.888 357 E CB 0.412 30.081 29.700 -0.051 0.000 1.056 357 E HN 0.516 nan 8.360 nan 0.000 0.399 358 F N 2.163 122.104 119.950 -0.014 0.000 2.539 358 F HA 0.037 4.651 4.527 0.144 0.000 0.340 358 F C 1.095 176.903 175.800 0.014 0.000 1.185 358 F CA 0.688 58.692 58.000 0.006 0.000 1.333 358 F CB 0.506 39.507 39.000 0.002 0.000 1.152 358 F HN 0.363 nan 8.300 nan 0.000 0.602 359 D N 0.983 121.523 120.400 0.233 0.000 2.329 359 D HA 0.055 4.782 4.640 0.145 0.000 0.217 359 D C 0.098 176.475 176.300 0.129 0.000 1.317 359 D CA -0.187 53.894 54.000 0.134 0.000 0.928 359 D CB 0.406 41.247 40.800 0.070 0.000 1.544 359 D HN 0.440 nan 8.370 nan 0.000 0.499 360 E N 0.927 121.194 120.200 0.113 0.000 2.209 360 E HA -0.142 4.295 4.350 0.145 0.000 0.196 360 E C 1.504 178.148 176.600 0.073 0.000 0.993 360 E CA 1.133 57.582 56.400 0.081 0.000 0.819 360 E CB 0.379 30.116 29.700 0.062 0.000 0.745 360 E HN 0.452 nan 8.360 nan 0.000 0.477 361 E N 0.135 120.375 120.200 0.067 0.000 2.021 361 E HA -0.159 4.278 4.350 0.145 0.000 0.189 361 E C 2.093 178.736 176.600 0.071 0.000 0.980 361 E CA 0.892 57.327 56.400 0.058 0.000 0.803 361 E CB -0.381 29.339 29.700 0.034 0.000 0.766 361 E HN 0.360 nan 8.360 nan 0.000 0.449 362 Q N 0.656 120.487 119.800 0.051 0.000 2.124 362 Q HA -0.153 4.274 4.340 0.145 0.000 0.202 362 Q C 0.897 177.031 176.000 0.224 0.000 0.977 362 Q CA 1.513 57.335 55.803 0.032 0.000 0.850 362 Q CB 0.137 28.813 28.738 -0.104 0.000 0.901 362 Q HN 0.048 nan 8.270 nan 0.000 0.429 363 D N -0.334 120.221 120.400 0.258 0.000 2.355 363 D HA 0.107 4.834 4.640 0.145 0.000 0.218 363 D C 0.149 176.604 176.300 0.259 0.000 1.004 363 D CA 0.860 55.080 54.000 0.365 0.000 0.880 363 D CB 0.175 41.118 40.800 0.237 0.000 0.911 363 D HN 0.370 nan 8.370 nan 0.000 0.528 364 A N 0.105 123.037 122.820 0.187 0.000 2.687 364 A HA -0.235 4.172 4.320 0.145 0.000 0.299 364 A C 1.785 179.379 177.584 0.017 0.000 1.497 364 A CA 0.455 52.568 52.037 0.126 0.000 0.751 364 A CB -2.032 17.084 19.000 0.194 0.000 1.048 364 A HN 0.172 nan 8.150 nan 0.000 0.464 365 V N 0.111 119.989 119.914 -0.061 0.000 2.546 365 V HA -0.316 3.891 4.120 0.145 0.000 0.254 365 V C 2.386 178.356 176.094 -0.207 0.000 1.076 365 V CA 2.543 64.670 62.300 -0.289 0.000 1.087 365 V CB -0.705 30.955 31.823 -0.271 0.000 0.674 365 V HN 0.931 nan 8.190 nan 0.000 0.470 366 H N 1.013 120.010 119.070 -0.121 0.000 2.421 366 H HA -0.145 4.498 4.556 0.145 0.000 0.298 366 H C 2.253 177.532 175.328 -0.081 0.000 1.087 366 H CA 1.988 57.989 56.048 -0.078 0.000 1.330 366 H CB 0.127 29.869 29.762 -0.032 0.000 1.388 366 H HN 0.640 nan 8.280 nan 0.000 0.526 367 E N -0.022 120.243 120.200 0.109 0.000 2.204 367 E HA -0.098 4.339 4.350 0.145 0.000 0.194 367 E C 0.411 177.019 176.600 0.013 0.000 0.989 367 E CA 0.825 57.261 56.400 0.062 0.000 0.824 367 E CB 0.122 29.833 29.700 0.019 0.000 0.756 367 E HN 0.442 nan 8.360 nan 0.000 0.477 368 D N 1.439 121.795 120.400 -0.074 0.000 2.676 368 D HA -0.010 4.717 4.640 0.145 0.000 0.239 368 D C 1.328 177.613 176.300 -0.024 0.000 1.213 368 D CA 0.051 54.019 54.000 -0.053 0.000 0.835 368 D CB -0.079 40.622 40.800 -0.165 0.000 1.009 368 D HN 0.307 nan 8.370 nan 0.000 0.479 369 R N 0.062 120.524 120.500 -0.063 0.000 2.120 369 R HA -0.112 4.315 4.340 0.145 0.000 0.234 369 R C 0.711 176.968 176.300 -0.072 0.000 1.123 369 R CA 0.829 56.863 56.100 -0.111 0.000 0.975 369 R CB -0.470 29.690 30.300 -0.233 0.000 0.866 369 R HN 0.265 nan 8.270 nan 0.000 0.446 370 H N 1.020 120.147 119.070 0.095 0.000 2.517 370 H HA 0.312 4.955 4.556 0.144 0.000 0.282 370 H C 0.815 176.149 175.328 0.009 0.000 1.023 370 H CA 0.166 56.240 56.048 0.044 0.000 1.169 370 H CB 0.075 29.851 29.762 0.022 0.000 1.454 370 H HN 0.360 nan 8.280 nan 0.000 0.556 371 I N -4.121 116.539 120.570 0.149 0.000 3.322 371 I HA 0.431 4.688 4.170 0.145 0.000 0.313 371 I C -0.936 175.220 176.117 0.065 0.000 1.129 371 I CA -1.322 60.018 61.300 0.067 0.000 0.963 371 I CB 1.775 39.840 38.000 0.108 0.000 1.273 371 I HN -0.365 nan 8.210 nan 0.000 0.473 372 F N 2.073 122.087 119.950 0.107 0.000 2.394 372 F HA 0.598 5.216 4.527 0.152 0.000 0.340 372 F C -0.383 175.565 175.800 0.246 0.000 1.105 372 F CA 0.115 58.183 58.000 0.113 0.000 1.124 372 F CB 1.339 40.328 39.000 -0.018 0.000 1.145 372 F HN 0.491 nan 8.300 nan 0.000 0.505 373 Y N 1.449 122.014 120.300 0.441 0.000 2.592 373 Y HA 0.538 5.174 4.550 0.144 0.000 0.334 373 Y C -1.765 174.351 175.900 0.360 0.000 1.136 373 Y CA -2.123 56.181 58.100 0.340 0.000 1.042 373 Y CB 0.453 39.025 38.460 0.186 0.000 1.325 373 Y HN 0.442 nan 8.280 nan 0.000 0.457 374 L N 3.536 125.042 121.223 0.472 0.000 2.485 374 L HA 0.311 4.738 4.340 0.145 0.000 0.279 374 L C 0.962 178.047 176.870 0.358 0.000 1.124 374 L CA 1.161 56.080 54.840 0.133 0.000 0.888 374 L CB 0.313 42.449 42.059 0.130 0.000 1.217 374 L HN 0.879 nan 8.230 nan 0.000 0.464 375 S N 2.832 118.583 115.700 0.084 0.000 2.470 375 S HA 0.170 4.727 4.470 0.145 0.000 0.225 375 S C 0.656 175.127 174.600 -0.215 0.000 1.006 375 S CA 0.338 58.605 58.200 0.111 0.000 0.934 375 S CB -0.309 62.871 63.200 -0.032 0.000 0.778 375 S HN 0.777 nan 8.310 nan 0.000 0.517 376 N N -0.989 117.476 118.700 -0.391 0.000 4.046 376 N HA 0.312 5.139 4.740 0.145 0.000 0.217 376 N C -2.474 172.799 175.510 -0.396 0.000 1.317 376 N CA -0.536 51.983 53.050 -0.885 0.000 0.871 376 N CB 0.355 38.488 38.487 -0.589 0.000 1.461 376 N HN 0.170 nan 8.380 nan 0.000 0.489 377 I N 1.244 121.624 120.570 -0.316 0.000 2.439 377 I HA 0.372 4.629 4.170 0.145 0.000 0.283 377 I C -0.704 175.373 176.117 -0.067 0.000 1.023 377 I CA -0.477 60.796 61.300 -0.044 0.000 1.100 377 I CB 1.806 39.897 38.000 0.151 0.000 1.238 377 I HN 0.452 nan 8.210 nan 0.000 0.445 378 E N 6.413 126.576 120.200 -0.063 0.000 2.224 378 E HA 0.349 4.786 4.350 0.145 0.000 0.265 378 E C -0.594 175.992 176.600 -0.023 0.000 0.878 378 E CA -0.505 55.865 56.400 -0.049 0.000 0.759 378 E CB 0.985 30.645 29.700 -0.066 0.000 1.164 378 E HN 0.550 nan 8.360 nan 0.000 0.414 379 N N 4.384 123.076 118.700 -0.014 0.000 2.740 379 N HA -0.220 4.607 4.740 0.145 0.000 0.248 379 N C -0.760 174.751 175.510 0.002 0.000 1.062 379 N CA 1.087 54.133 53.050 -0.006 0.000 0.704 379 N CB -1.180 37.303 38.487 -0.007 0.000 0.968 379 N HN 0.831 nan 8.380 nan 0.000 0.547 380 N N -3.042 115.662 118.700 0.006 0.000 2.753 380 N HA -0.196 4.631 4.740 0.145 0.000 0.251 380 N C -0.614 174.907 175.510 0.018 0.000 1.097 380 N CA 1.204 54.262 53.050 0.014 0.000 0.786 380 N CB -1.106 37.388 38.487 0.013 0.000 1.137 380 N HN 0.264 nan 8.380 nan 0.000 0.566 381 V N 1.334 121.255 119.914 0.011 0.000 2.448 381 V HA 0.306 4.513 4.120 0.145 0.000 0.295 381 V C 0.779 176.875 176.094 0.004 0.000 1.025 381 V CA -0.687 61.624 62.300 0.018 0.000 0.859 381 V CB 2.119 33.950 31.823 0.013 0.000 0.988 381 V HN 0.032 nan 8.190 nan 0.000 0.431 382 R N 3.149 123.663 120.500 0.023 0.000 2.340 382 R HA 0.399 4.826 4.340 0.145 0.000 0.300 382 R C -0.163 176.064 176.300 -0.122 0.000 1.069 382 R CA -0.278 55.784 56.100 -0.062 0.000 0.984 382 R CB 1.340 31.627 30.300 -0.023 0.000 1.003 382 R HN 0.747 nan 8.270 nan 0.000 0.459 383 E N 2.582 122.618 120.200 -0.273 0.000 2.207 383 E HA 0.296 4.733 4.350 0.145 0.000 0.270 383 E C -1.365 174.984 176.600 -0.418 0.000 0.927 383 E CA -0.688 55.598 56.400 -0.190 0.000 0.799 383 E CB 1.020 30.642 29.700 -0.131 0.000 1.172 383 E HN 0.368 nan 8.360 nan 0.000 0.404 384 Y N 1.077 121.377 120.300 -0.001 0.000 2.499 384 Y HA 0.222 4.859 4.550 0.146 0.000 0.347 384 Y C 0.033 175.875 175.900 -0.097 0.000 0.987 384 Y CA -0.996 57.099 58.100 -0.007 0.000 1.044 384 Y CB 1.406 39.904 38.460 0.064 0.000 1.245 384 Y HN 0.527 nan 8.280 nan 0.000 0.461 385 H N 3.710 122.622 119.070 -0.264 0.000 2.502 385 H HA 0.518 5.160 4.556 0.144 0.000 0.327 385 H C -0.937 174.209 175.328 -0.303 0.000 1.099 385 H CA -0.489 55.279 56.048 -0.466 0.000 1.323 385 H CB 0.860 29.897 29.762 -1.209 0.000 1.450 385 H HN 0.791 nan 8.280 nan 0.000 0.502 386 R N 4.528 124.490 120.500 -0.897 0.000 2.664 386 R HA 0.296 4.723 4.340 0.145 0.000 0.286 386 R C -2.589 173.119 176.300 -0.987 0.000 0.967 386 R CA -2.078 53.520 56.100 -0.836 0.000 0.933 386 R CB 1.064 31.115 30.300 -0.415 0.000 1.146 386 R HN 0.533 nan 8.270 nan 0.000 0.468 387 P HA -0.121 nan 4.420 nan 0.000 0.255 387 P C 0.160 177.301 177.300 -0.266 0.000 1.151 387 P CA 0.817 63.691 63.100 -0.377 0.000 0.767 387 P CB 0.108 31.584 31.700 -0.373 0.000 0.736 388 E N 0.000 120.113 120.200 -0.146 0.000 2.725 388 E HA 0.000 4.437 4.350 0.145 0.000 0.291 388 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 388 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440