REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xpl_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 I N 0.529 121.093 120.570 -0.011 0.000 2.619 3 I HA 0.738 4.908 4.170 -0.000 0.000 0.292 3 I C 0.542 176.631 176.117 -0.046 0.000 1.100 3 I CA -0.053 61.194 61.300 -0.088 0.000 1.043 3 I CB 2.446 40.338 38.000 -0.180 0.000 1.239 3 I HN 1.325 nan 8.210 nan 0.000 0.420 4 G N 5.219 113.991 108.800 -0.046 0.000 2.364 4 G HA2 0.392 4.352 3.960 -0.000 0.000 0.286 4 G HA3 0.392 4.352 3.960 -0.000 0.000 0.286 4 G C -1.374 173.519 174.900 -0.011 0.000 1.241 4 G CA -0.818 44.273 45.100 -0.015 0.000 0.887 4 G HN 0.399 nan 8.290 nan 0.000 0.484 5 I N 1.446 122.025 120.570 0.014 0.000 2.436 5 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 5 I C 0.765 176.896 176.117 0.023 0.000 1.083 5 I CA 0.116 61.429 61.300 0.022 0.000 1.372 5 I CB 1.435 39.468 38.000 0.053 0.000 1.408 5 I HN 0.627 nan 8.210 nan 0.000 0.516 6 D N 5.256 125.665 120.400 0.014 0.000 2.324 6 D HA 0.063 4.702 4.640 -0.000 0.000 0.212 6 D C 0.132 176.452 176.300 0.032 0.000 0.984 6 D CA 1.199 55.200 54.000 0.002 0.000 0.885 6 D CB 0.588 41.386 40.800 -0.002 0.000 0.996 6 D HN 0.199 nan 8.370 nan 0.000 0.505 7 K N 0.090 120.524 120.400 0.056 0.000 2.527 7 K HA 0.482 4.802 4.320 -0.000 0.000 0.260 7 K C -1.287 175.374 176.600 0.103 0.000 0.937 7 K CA -0.733 55.609 56.287 0.092 0.000 0.826 7 K CB 2.674 35.222 32.500 0.079 0.000 1.359 7 K HN 0.085 nan 8.250 nan 0.000 0.434 8 I N 1.294 121.955 120.570 0.150 0.000 2.722 8 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 8 I C -1.862 174.407 176.117 0.254 0.000 1.267 8 I CA -0.345 61.059 61.300 0.173 0.000 1.036 8 I CB 2.172 40.280 38.000 0.180 0.000 1.281 8 I HN 0.709 nan 8.210 nan 0.000 0.423 9 N N 5.196 124.048 118.700 0.254 0.000 2.823 9 N HA 0.667 5.407 4.740 -0.000 0.000 0.251 9 N C -1.820 173.886 175.510 0.326 0.000 1.392 9 N CA -0.460 52.795 53.050 0.341 0.000 0.864 9 N CB 1.805 40.441 38.487 0.249 0.000 1.481 9 N HN 0.468 nan 8.380 nan 0.000 0.508 10 F N -0.160 119.853 119.950 0.105 0.000 2.629 10 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 10 F C -1.822 174.070 175.800 0.153 0.000 1.081 10 F CA -0.970 57.075 58.000 0.074 0.000 0.954 10 F CB 1.190 40.172 39.000 -0.030 0.000 1.337 10 F HN 0.440 nan 8.300 nan 0.000 0.474 11 Y N 2.156 122.524 120.300 0.113 0.000 2.470 11 Y HA 0.698 5.248 4.550 -0.000 0.000 0.341 11 Y C -1.668 174.319 175.900 0.145 0.000 1.021 11 Y CA -1.202 56.901 58.100 0.004 0.000 1.025 11 Y CB 2.001 40.483 38.460 0.036 0.000 1.266 11 Y HN 0.858 nan 8.280 nan 0.000 0.448 12 V N 3.356 122.847 119.914 -0.705 0.000 2.962 12 V HA 0.800 4.920 4.120 -0.000 0.000 0.313 12 V C -2.836 172.762 176.094 -0.828 0.000 1.099 12 V CA -2.591 59.439 62.300 -0.450 0.000 0.971 12 V CB 1.736 33.485 31.823 -0.123 0.000 1.028 12 V HN 0.691 nan 8.190 nan 0.000 0.430 13 P HA 0.177 nan 4.420 nan 0.000 0.271 13 P C 0.118 177.261 177.300 -0.261 0.000 1.233 13 P CA -0.285 62.669 63.100 -0.243 0.000 0.789 13 P CB 0.627 32.295 31.700 -0.054 0.000 0.951 14 K N -0.400 119.815 120.400 -0.307 0.000 2.525 14 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 14 K C -0.260 176.080 176.600 -0.432 0.000 1.029 14 K CA 0.615 56.667 56.287 -0.392 0.000 1.029 14 K CB -0.401 31.805 32.500 -0.490 0.000 0.814 14 K HN 0.324 nan 8.250 nan 0.000 0.503 15 Y N 0.562 120.823 120.300 -0.064 0.000 2.549 15 Y HA 0.431 4.981 4.550 -0.000 0.000 0.339 15 Y C -0.435 175.482 175.900 0.028 0.000 1.053 15 Y CA -1.657 56.389 58.100 -0.091 0.000 1.105 15 Y CB 1.370 39.687 38.460 -0.238 0.000 1.258 15 Y HN 0.113 nan 8.280 nan 0.000 0.478 16 Y N -1.470 118.914 120.300 0.140 0.000 2.624 16 Y HA 0.701 5.251 4.550 -0.000 0.000 0.334 16 Y C -2.326 173.599 175.900 0.041 0.000 1.155 16 Y CA -1.613 56.520 58.100 0.055 0.000 1.046 16 Y CB 0.758 39.240 38.460 0.035 0.000 1.316 16 Y HN 0.524 nan 8.280 nan 0.000 0.457 17 V N 2.851 122.872 119.914 0.179 0.000 2.495 17 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 17 V C -0.716 175.484 176.094 0.176 0.000 1.031 17 V CA -0.557 61.773 62.300 0.050 0.000 0.871 17 V CB 1.477 33.212 31.823 -0.146 0.000 0.988 17 V HN 0.967 nan 8.190 nan 0.000 0.432 18 D N 6.037 126.543 120.400 0.177 0.000 2.450 18 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 18 D C 1.079 177.441 176.300 0.103 0.000 1.162 18 D CA -0.246 53.866 54.000 0.186 0.000 0.879 18 D CB 1.362 42.257 40.800 0.158 0.000 1.163 18 D HN 0.515 nan 8.370 nan 0.000 0.472 19 M N 3.478 123.138 119.600 0.101 0.000 2.213 19 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 19 M C 1.996 178.400 176.300 0.173 0.000 1.062 19 M CA 0.842 56.220 55.300 0.130 0.000 1.105 19 M CB -1.299 31.368 32.600 0.112 0.000 1.385 19 M HN 0.551 nan 8.290 nan 0.000 0.417 20 A N 0.099 122.980 122.820 0.101 0.000 1.930 20 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 20 A C 2.262 179.866 177.584 0.034 0.000 1.175 20 A CA 1.269 53.336 52.037 0.049 0.000 0.627 20 A CB -0.321 18.702 19.000 0.038 0.000 0.815 20 A HN 0.287 nan 8.150 nan 0.000 0.443 21 K N -0.592 119.839 120.400 0.052 0.000 2.057 21 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 21 K C 1.887 178.514 176.600 0.045 0.000 1.050 21 K CA 1.178 57.489 56.287 0.039 0.000 0.935 21 K CB -0.807 31.719 32.500 0.042 0.000 0.715 21 K HN 0.442 nan 8.250 nan 0.000 0.439 22 L N 1.222 122.489 121.223 0.073 0.000 2.083 22 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 22 L C 2.190 179.152 176.870 0.153 0.000 1.083 22 L CA 1.782 56.688 54.840 0.109 0.000 0.752 22 L CB -0.698 41.418 42.059 0.096 0.000 0.899 22 L HN 0.143 nan 8.230 nan 0.000 0.433 23 A N -0.448 122.421 122.820 0.081 0.000 1.877 23 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 23 A C 2.361 179.846 177.584 -0.164 0.000 1.186 23 A CA 2.147 54.017 52.037 -0.278 0.000 0.620 23 A CB -1.222 17.467 19.000 -0.518 0.000 0.822 23 A HN 0.514 nan 8.150 nan 0.000 0.443 24 E N -0.454 119.695 120.200 -0.085 0.000 2.153 24 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 24 E C 2.104 178.686 176.600 -0.031 0.000 0.988 24 E CA 1.857 58.222 56.400 -0.058 0.000 0.811 24 E CB -1.002 28.680 29.700 -0.031 0.000 0.746 24 E HN 1.038 nan 8.360 nan 0.000 0.466 25 A N -0.165 122.654 122.820 -0.002 0.000 2.119 25 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 25 A C 2.029 179.623 177.584 0.017 0.000 1.152 25 A CA 0.805 52.852 52.037 0.018 0.000 0.708 25 A CB 0.140 19.169 19.000 0.047 0.000 0.805 25 A HN 0.232 nan 8.150 nan 0.000 0.460 26 R N -1.327 119.177 120.500 0.007 0.000 2.432 26 R HA 0.263 4.603 4.340 -0.000 0.000 0.260 26 R C 0.680 176.960 176.300 -0.034 0.000 0.935 26 R CA 0.894 57.000 56.100 0.011 0.000 1.080 26 R CB -0.672 29.674 30.300 0.076 0.000 1.155 26 R HN 0.810 nan 8.270 nan 0.000 0.531 27 Q N -0.212 119.554 119.800 -0.056 0.000 2.459 27 Q HA -0.120 4.220 4.340 -0.000 0.000 0.322 27 Q C -0.214 175.726 176.000 -0.100 0.000 1.427 27 Q CA 1.014 56.778 55.803 -0.066 0.000 0.861 27 Q CB -3.026 25.688 28.738 -0.040 0.000 1.137 27 Q HN 0.364 nan 8.270 nan 0.000 0.394 28 V N -3.138 116.676 119.914 -0.167 0.000 3.147 28 V HA 0.861 4.981 4.120 -0.000 0.000 0.306 28 V C -0.239 175.694 176.094 -0.268 0.000 1.209 28 V CA -0.802 61.363 62.300 -0.225 0.000 1.023 28 V CB 2.501 34.133 31.823 -0.318 0.000 1.059 28 V HN 0.648 nan 8.190 nan 0.000 0.435 29 D N 2.610 122.874 120.400 -0.226 0.000 2.450 29 D HA 0.260 4.900 4.640 -0.000 0.000 0.247 29 D C -1.646 174.493 176.300 -0.269 0.000 1.162 29 D CA -1.217 52.668 54.000 -0.191 0.000 0.879 29 D CB 1.995 42.718 40.800 -0.128 0.000 1.163 29 D HN 0.402 nan 8.370 nan 0.000 0.472 30 P HA -0.127 nan 4.420 nan 0.000 0.216 30 P C 0.922 178.150 177.300 -0.121 0.000 1.150 30 P CA 0.886 63.874 63.100 -0.186 0.000 0.843 30 P CB 0.244 31.891 31.700 -0.088 0.000 0.787 31 N N -0.489 118.162 118.700 -0.082 0.000 2.364 31 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 31 N C 1.590 177.088 175.510 -0.019 0.000 1.022 31 N CA 0.884 53.914 53.050 -0.034 0.000 0.883 31 N CB -0.364 38.107 38.487 -0.028 0.000 0.965 31 N HN 0.303 nan 8.380 nan 0.000 0.438 32 K N 0.010 120.363 120.400 -0.078 0.000 2.057 32 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 32 K C 1.288 177.991 176.600 0.171 0.000 1.049 32 K CA 1.093 57.367 56.287 -0.022 0.000 0.931 32 K CB -0.001 32.414 32.500 -0.141 0.000 0.714 32 K HN -0.038 nan 8.250 nan 0.000 0.440 33 F N 0.982 120.897 119.950 -0.057 0.000 2.219 33 F HA 0.049 4.576 4.527 -0.000 0.000 0.294 33 F C 2.056 177.823 175.800 -0.055 0.000 1.086 33 F CA 0.477 58.434 58.000 -0.071 0.000 1.330 33 F CB -0.848 38.107 39.000 -0.074 0.000 1.047 33 F HN -0.056 nan 8.300 nan 0.000 0.495 34 L N -0.718 120.599 121.223 0.156 0.000 2.093 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 34 L C 2.094 178.988 176.870 0.041 0.000 1.085 34 L CA 1.394 56.274 54.840 0.067 0.000 0.755 34 L CB -0.335 41.747 42.059 0.039 0.000 0.904 34 L HN 0.093 nan 8.230 nan 0.000 0.435 35 I N -1.989 118.610 120.570 0.049 0.000 3.673 35 I HA 0.079 4.249 4.170 -0.000 0.000 0.281 35 I C 2.488 178.641 176.117 0.058 0.000 1.182 35 I CA 0.677 62.001 61.300 0.040 0.000 1.391 35 I CB -0.437 37.578 38.000 0.024 0.000 1.383 35 I HN 0.078 nan 8.210 nan 0.000 0.456 36 G N 1.904 110.743 108.800 0.065 0.000 2.446 36 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 36 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 36 G C 1.595 176.555 174.900 0.100 0.000 1.168 36 G CA 0.940 46.083 45.100 0.072 0.000 0.771 36 G HN 0.268 nan 8.290 nan 0.000 0.551 37 I N 0.088 120.713 120.570 0.092 0.000 2.867 37 I HA 0.206 4.376 4.170 -0.000 0.000 0.265 37 I C 1.903 178.122 176.117 0.169 0.000 1.162 37 I CA 0.688 62.028 61.300 0.068 0.000 1.471 37 I CB 0.070 37.986 38.000 -0.140 0.000 1.123 37 I HN 0.354 nan 8.210 nan 0.000 0.440 38 G N 1.864 110.717 108.800 0.089 0.000 2.203 38 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.231 38 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.231 38 G C -0.192 174.696 174.900 -0.020 0.000 1.058 38 G CA -0.372 44.756 45.100 0.046 0.000 0.781 38 G HN 0.285 nan 8.290 nan 0.000 0.496 39 Q N -0.781 118.997 119.800 -0.037 0.000 2.356 39 Q HA 0.654 4.994 4.340 -0.000 0.000 0.270 39 Q C 0.664 176.610 176.000 -0.090 0.000 1.058 39 Q CA -0.191 55.551 55.803 -0.101 0.000 0.802 39 Q CB 1.855 30.526 28.738 -0.110 0.000 1.303 39 Q HN 0.183 nan 8.270 nan 0.000 0.444 40 T N 0.129 114.585 114.554 -0.163 0.000 3.056 40 T HA 0.161 4.511 4.350 -0.000 0.000 0.241 40 T C -0.254 174.438 174.700 -0.013 0.000 1.006 40 T CA 0.453 62.498 62.100 -0.090 0.000 1.115 40 T CB 0.604 69.376 68.868 -0.160 0.000 0.939 40 T HN 0.404 nan 8.240 nan 0.000 0.462 41 E N 0.645 120.819 120.200 -0.043 0.000 2.308 41 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 41 E C -1.362 175.232 176.600 -0.010 0.000 0.890 41 E CA -0.411 55.995 56.400 0.010 0.000 0.754 41 E CB 2.655 32.296 29.700 -0.098 0.000 1.207 41 E HN 0.120 nan 8.360 nan 0.000 0.426 42 M N 2.501 122.114 119.600 0.022 0.000 2.149 42 M HA 0.542 5.022 4.480 -0.000 0.000 0.342 42 M C -0.742 175.587 176.300 0.048 0.000 1.068 42 M CA -0.468 54.821 55.300 -0.019 0.000 0.991 42 M CB 0.993 33.525 32.600 -0.114 0.000 1.596 42 M HN 0.725 nan 8.290 nan 0.000 0.439 43 A N 4.635 127.478 122.820 0.038 0.000 2.511 43 A HA 0.463 4.783 4.320 -0.000 0.000 0.242 43 A C -0.624 176.995 177.584 0.059 0.000 1.069 43 A CA -0.246 51.827 52.037 0.061 0.000 0.763 43 A CB 0.091 19.099 19.000 0.013 0.000 1.001 43 A HN 0.712 nan 8.150 nan 0.000 0.498 44 V N 2.642 122.605 119.914 0.081 0.000 2.487 44 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 44 V C 0.160 176.249 176.094 -0.008 0.000 1.028 44 V CA -0.502 61.845 62.300 0.078 0.000 0.860 44 V CB 1.951 33.841 31.823 0.111 0.000 0.991 44 V HN 0.884 nan 8.190 nan 0.000 0.427 45 S N 7.407 123.065 115.700 -0.069 0.000 2.430 45 S HA 0.430 4.900 4.470 -0.000 0.000 0.289 45 S C -2.228 172.366 174.600 -0.011 0.000 1.143 45 S CA -0.808 57.339 58.200 -0.088 0.000 1.067 45 S CB 1.024 64.029 63.200 -0.326 0.000 0.964 45 S HN 0.652 nan 8.310 nan 0.000 0.485 46 P HA 0.217 nan 4.420 nan 0.000 0.276 46 P C 0.763 178.278 177.300 0.357 0.000 1.252 46 P CA -0.566 62.620 63.100 0.142 0.000 0.802 46 P CB 0.776 32.593 31.700 0.195 0.000 1.035 47 V N 0.820 120.950 119.914 0.360 0.000 2.594 47 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 47 V C 2.125 178.309 176.094 0.150 0.000 1.069 47 V CA 2.167 64.572 62.300 0.175 0.000 1.082 47 V CB -1.533 30.257 31.823 -0.055 0.000 0.680 47 V HN 0.689 nan 8.190 nan 0.000 0.469 48 N N -0.108 118.746 118.700 0.258 0.000 2.515 48 N HA -0.088 4.652 4.740 -0.000 0.000 0.191 48 N C 0.474 176.197 175.510 0.355 0.000 1.182 48 N CA 0.403 53.653 53.050 0.333 0.000 0.879 48 N CB -0.049 38.581 38.487 0.239 0.000 0.984 48 N HN 0.386 nan 8.380 nan 0.000 0.453 49 Q N 1.690 121.692 119.800 0.337 0.000 2.401 49 Q HA 0.204 4.544 4.340 -0.000 0.000 0.260 49 Q C -0.888 175.347 176.000 0.392 0.000 1.034 49 Q CA -0.433 55.588 55.803 0.364 0.000 0.737 49 Q CB 1.634 30.576 28.738 0.340 0.000 1.227 49 Q HN 0.466 nan 8.270 nan 0.000 0.488 50 D N 0.262 120.877 120.400 0.357 0.000 2.569 50 D HA 0.194 4.834 4.640 -0.000 0.000 0.266 50 D C 1.393 177.860 176.300 0.277 0.000 1.164 50 D CA -0.763 53.433 54.000 0.326 0.000 1.071 50 D CB 0.654 41.608 40.800 0.256 0.000 1.183 50 D HN 0.424 nan 8.370 nan 0.000 0.613 51 I N -1.713 118.994 120.570 0.229 0.000 2.361 51 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 51 I C 1.630 177.803 176.117 0.094 0.000 1.133 51 I CA 0.746 62.144 61.300 0.163 0.000 1.413 51 I CB -0.373 37.710 38.000 0.138 0.000 1.073 51 I HN 0.107 nan 8.210 nan 0.000 0.424 52 V N 2.023 121.984 119.914 0.079 0.000 2.307 52 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 52 V C 3.010 179.009 176.094 -0.159 0.000 1.045 52 V CA 2.292 64.537 62.300 -0.093 0.000 1.024 52 V CB -0.741 30.947 31.823 -0.224 0.000 0.651 52 V HN 0.743 nan 8.190 nan 0.000 0.449 53 S N -0.406 115.306 115.700 0.019 0.000 2.383 53 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 53 S C 1.998 176.609 174.600 0.018 0.000 1.026 53 S CA 1.515 59.750 58.200 0.058 0.000 0.981 53 S CB -0.485 62.923 63.200 0.347 0.000 0.818 53 S HN 0.475 nan 8.310 nan 0.000 0.472 54 M N 1.438 121.102 119.600 0.107 0.000 2.159 54 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 54 M C 2.546 178.884 176.300 0.064 0.000 1.063 54 M CA 1.494 56.884 55.300 0.150 0.000 1.110 54 M CB -1.018 31.763 32.600 0.301 0.000 1.374 54 M HN 0.602 nan 8.290 nan 0.000 0.411 55 G N -0.019 108.788 108.800 0.013 0.000 2.402 55 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 55 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 55 G C 1.619 176.451 174.900 -0.113 0.000 1.162 55 G CA 0.910 45.992 45.100 -0.030 0.000 0.777 55 G HN 0.528 nan 8.290 nan 0.000 0.539 56 A N 1.157 123.833 122.820 -0.239 0.000 1.930 56 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 56 A C 2.246 179.718 177.584 -0.187 0.000 1.175 56 A CA 1.711 53.505 52.037 -0.406 0.000 0.627 56 A CB -0.381 18.035 19.000 -0.972 0.000 0.815 56 A HN 0.331 nan 8.150 nan 0.000 0.443 57 N N 0.419 119.044 118.700 -0.124 0.000 2.244 57 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 57 N C 1.794 177.270 175.510 -0.057 0.000 1.016 57 N CA 1.354 54.322 53.050 -0.136 0.000 0.866 57 N CB -0.415 37.634 38.487 -0.729 0.000 0.980 57 N HN 0.484 nan 8.380 nan 0.000 0.430 58 A N 0.558 123.384 122.820 0.010 0.000 1.929 58 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 58 A C 2.228 179.852 177.584 0.067 0.000 1.176 58 A CA 1.559 53.659 52.037 0.105 0.000 0.628 58 A CB -0.364 18.727 19.000 0.151 0.000 0.816 58 A HN 0.293 nan 8.150 nan 0.000 0.444 59 A N 0.733 123.563 122.820 0.017 0.000 2.030 59 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 59 A C 2.014 179.610 177.584 0.021 0.000 1.164 59 A CA 1.233 53.274 52.037 0.007 0.000 0.697 59 A CB -0.372 18.603 19.000 -0.042 0.000 0.827 59 A HN 0.646 nan 8.150 nan 0.000 0.457 60 K N -0.006 120.421 120.400 0.044 0.000 2.113 60 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 60 K C 0.507 177.142 176.600 0.058 0.000 1.047 60 K CA 1.805 58.146 56.287 0.090 0.000 0.928 60 K CB -0.449 32.181 32.500 0.217 0.000 0.716 60 K HN 0.276 nan 8.250 nan 0.000 0.446 61 D N 1.290 121.719 120.400 0.049 0.000 2.347 61 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 61 D C 1.657 177.978 176.300 0.035 0.000 0.976 61 D CA 0.960 54.980 54.000 0.032 0.000 0.884 61 D CB 0.156 40.971 40.800 0.025 0.000 0.915 61 D HN 0.620 nan 8.370 nan 0.000 0.526 62 I N -1.676 118.920 120.570 0.043 0.000 4.009 62 I HA 0.265 4.435 4.170 -0.000 0.000 0.331 62 I C 0.116 176.254 176.117 0.035 0.000 1.462 62 I CA -0.441 60.887 61.300 0.047 0.000 1.117 62 I CB 0.087 38.126 38.000 0.065 0.000 1.091 62 I HN -0.256 nan 8.210 nan 0.000 0.410 63 I N 0.420 121.005 120.570 0.025 0.000 2.418 63 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 63 I C 0.118 176.244 176.117 0.015 0.000 1.008 63 I CA -0.497 60.813 61.300 0.015 0.000 1.104 63 I CB 1.856 39.855 38.000 -0.001 0.000 1.264 63 I HN 0.068 nan 8.210 nan 0.000 0.438 64 T N 0.022 114.586 114.554 0.016 0.000 2.912 64 T HA 0.157 4.507 4.350 -0.000 0.000 0.280 64 T C 0.696 175.401 174.700 0.009 0.000 0.989 64 T CA -0.175 61.934 62.100 0.014 0.000 0.995 64 T CB 1.607 70.487 68.868 0.019 0.000 1.077 64 T HN 0.544 nan 8.240 nan 0.000 0.531 65 D N -0.580 119.824 120.400 0.007 0.000 2.182 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 65 D C 2.246 178.551 176.300 0.009 0.000 0.986 65 D CA 1.360 55.362 54.000 0.004 0.000 0.847 65 D CB -0.233 40.569 40.800 0.003 0.000 0.942 65 D HN 0.716 nan 8.370 nan 0.000 0.467 66 E N 0.536 120.744 120.200 0.014 0.000 2.107 66 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 66 E C 1.714 178.328 176.600 0.024 0.000 0.982 66 E CA 1.271 57.683 56.400 0.020 0.000 0.809 66 E CB -0.461 29.252 29.700 0.023 0.000 0.756 66 E HN 0.535 nan 8.360 nan 0.000 0.459 67 D N 0.346 120.759 120.400 0.021 0.000 2.144 67 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 67 D C 2.005 178.314 176.300 0.017 0.000 0.984 67 D CA 1.143 55.157 54.000 0.023 0.000 0.834 67 D CB -0.252 40.559 40.800 0.019 0.000 0.955 67 D HN 0.366 nan 8.370 nan 0.000 0.465 68 K N 0.706 121.107 120.400 0.003 0.000 2.211 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 68 K C 1.967 178.572 176.600 0.008 0.000 1.047 68 K CA 0.951 57.230 56.287 -0.014 0.000 0.935 68 K CB 0.069 32.552 32.500 -0.029 0.000 0.728 68 K HN 0.111 nan 8.250 nan 0.000 0.452 69 K N 0.502 120.917 120.400 0.025 0.000 2.243 69 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 69 K C 1.521 178.159 176.600 0.064 0.000 1.051 69 K CA 0.784 57.099 56.287 0.046 0.000 0.970 69 K CB 0.240 32.765 32.500 0.041 0.000 0.755 69 K HN 0.032 nan 8.250 nan 0.000 0.465 70 K N 0.434 120.869 120.400 0.058 0.000 2.367 70 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 70 K C 0.145 176.799 176.600 0.089 0.000 1.027 70 K CA 0.012 56.343 56.287 0.072 0.000 1.075 70 K CB 0.501 33.040 32.500 0.064 0.000 0.845 70 K HN 0.049 nan 8.250 nan 0.000 0.529 71 I N 1.554 122.168 120.570 0.075 0.000 2.436 71 I HA -0.017 4.153 4.170 -0.000 0.000 0.289 71 I C 1.237 177.419 176.117 0.108 0.000 1.083 71 I CA 0.039 61.385 61.300 0.077 0.000 1.372 71 I CB 1.181 39.205 38.000 0.039 0.000 1.408 71 I HN 0.188 nan 8.210 nan 0.000 0.516 72 G N 7.092 115.973 108.800 0.135 0.000 2.921 72 G HA2 0.309 4.269 3.960 -0.000 0.000 0.213 72 G HA3 0.309 4.269 3.960 -0.000 0.000 0.213 72 G C 0.457 175.387 174.900 0.051 0.000 1.143 72 G CA -0.044 45.151 45.100 0.159 0.000 0.764 72 G HN 0.464 nan 8.290 nan 0.000 0.542 73 M N 0.618 120.199 119.600 -0.032 0.000 2.371 73 M HA 0.374 4.854 4.480 -0.000 0.000 0.287 73 M C -1.856 174.353 176.300 -0.152 0.000 1.149 73 M CA -0.483 54.728 55.300 -0.148 0.000 0.929 73 M CB 3.354 35.760 32.600 -0.324 0.000 1.683 73 M HN -0.259 nan 8.290 nan 0.000 0.470 74 V N 4.538 124.329 119.914 -0.205 0.000 2.409 74 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 74 V C -0.642 175.199 176.094 -0.421 0.000 1.017 74 V CA -0.451 61.719 62.300 -0.218 0.000 0.841 74 V CB 1.795 33.557 31.823 -0.102 0.000 1.003 74 V HN 0.690 nan 8.190 nan 0.000 0.426 75 I N 5.034 125.339 120.570 -0.441 0.000 2.406 75 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 75 I C -0.598 175.316 176.117 -0.339 0.000 0.999 75 I CA -0.922 60.022 61.300 -0.595 0.000 1.124 75 I CB 2.159 39.805 38.000 -0.589 0.000 1.289 75 I HN 0.241 nan 8.210 nan 0.000 0.441 76 V N 5.344 125.086 119.914 -0.285 0.000 2.417 76 V HA 0.634 4.754 4.120 -0.000 0.000 0.291 76 V C 0.224 176.255 176.094 -0.105 0.000 1.024 76 V CA -0.504 61.703 62.300 -0.155 0.000 0.861 76 V CB 1.615 33.373 31.823 -0.109 0.000 0.985 76 V HN 0.835 nan 8.190 nan 0.000 0.436 77 A N 3.740 126.515 122.820 -0.074 0.000 2.271 77 A HA 0.863 5.183 4.320 -0.000 0.000 0.317 77 A C -0.118 177.475 177.584 0.015 0.000 1.245 77 A CA -0.354 51.660 52.037 -0.039 0.000 0.857 77 A CB 1.417 20.380 19.000 -0.062 0.000 1.175 77 A HN 0.825 nan 8.150 nan 0.000 0.512 78 T N 0.583 115.159 114.554 0.037 0.000 2.830 78 T HA 0.468 4.818 4.350 -0.000 0.000 0.322 78 T C -0.588 174.162 174.700 0.082 0.000 1.501 78 T CA 0.117 62.266 62.100 0.082 0.000 1.036 78 T CB 1.227 70.145 68.868 0.084 0.000 1.379 78 T HN 0.800 nan 8.240 nan 0.000 0.493 79 E N 0.848 121.119 120.200 0.119 0.000 2.810 79 E HA 0.364 4.714 4.350 -0.000 0.000 0.214 79 E C -0.287 176.394 176.600 0.135 0.000 0.980 79 E CA -0.530 55.923 56.400 0.088 0.000 1.159 79 E CB 0.572 30.276 29.700 0.006 0.000 1.047 79 E HN 0.236 nan 8.360 nan 0.000 0.484 80 S N 0.993 116.791 115.700 0.163 0.000 2.751 80 S HA 0.446 4.916 4.470 -0.000 0.000 0.247 80 S C 0.281 174.960 174.600 0.133 0.000 1.103 80 S CA -0.283 58.022 58.200 0.175 0.000 1.090 80 S CB 0.860 64.195 63.200 0.225 0.000 0.928 80 S HN 0.470 nan 8.310 nan 0.000 0.502 81 A N 1.385 124.264 122.820 0.099 0.000 2.483 81 A HA 0.353 4.673 4.320 -0.000 0.000 0.238 81 A C 1.288 178.914 177.584 0.070 0.000 1.070 81 A CA -0.145 51.939 52.037 0.078 0.000 0.770 81 A CB 0.135 19.171 19.000 0.060 0.000 1.008 81 A HN 0.813 nan 8.150 nan 0.000 0.497 82 V N -1.339 118.614 119.914 0.065 0.000 3.621 82 V HA 0.294 4.414 4.120 -0.000 0.000 0.285 82 V C 0.271 176.389 176.094 0.040 0.000 1.346 82 V CA 0.695 63.025 62.300 0.051 0.000 1.104 82 V CB -0.349 31.512 31.823 0.062 0.000 0.913 82 V HN 0.776 nan 8.190 nan 0.000 0.432 83 D N -0.265 120.160 120.400 0.041 0.000 2.857 83 D HA 0.626 5.265 4.640 -0.000 0.000 0.227 83 D C 0.497 176.816 176.300 0.032 0.000 1.192 83 D CA 0.241 54.262 54.000 0.034 0.000 0.857 83 D CB 2.817 43.639 40.800 0.036 0.000 1.645 83 D HN 0.074 nan 8.370 nan 0.000 0.482 84 A N 1.891 124.727 122.820 0.027 0.000 2.218 84 A HA 0.383 4.703 4.320 -0.000 0.000 0.209 84 A C 1.134 178.732 177.584 0.025 0.000 1.168 84 A CA 1.408 53.461 52.037 0.026 0.000 0.804 84 A CB 0.183 19.196 19.000 0.022 0.000 0.834 84 A HN 0.515 nan 8.150 nan 0.000 0.482 85 A N -0.566 122.268 122.820 0.023 0.000 1.989 85 A HA 0.349 4.669 4.320 -0.000 0.000 0.201 85 A C 0.985 178.583 177.584 0.023 0.000 1.720 85 A CA 0.360 52.409 52.037 0.021 0.000 0.956 85 A CB -0.109 18.901 19.000 0.016 0.000 1.094 85 A HN 0.244 nan 8.150 nan 0.000 0.561 86 K N 1.666 122.080 120.400 0.022 0.000 2.378 86 K HA 0.461 4.781 4.320 -0.000 0.000 0.288 86 K C -0.030 176.584 176.600 0.023 0.000 1.057 86 K CA 0.096 56.396 56.287 0.021 0.000 0.971 86 K CB 0.457 32.970 32.500 0.022 0.000 0.975 86 K HN 0.396 nan 8.250 nan 0.000 0.475 87 A N 3.892 126.724 122.820 0.021 0.000 2.477 87 A HA 0.274 4.594 4.320 -0.000 0.000 0.246 87 A C 1.146 178.727 177.584 -0.004 0.000 1.078 87 A CA 0.411 52.459 52.037 0.018 0.000 0.770 87 A CB 0.581 19.600 19.000 0.031 0.000 1.011 87 A HN 0.974 nan 8.150 nan 0.000 0.494 88 A N 2.436 125.250 122.820 -0.009 0.000 2.125 88 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 88 A C 2.191 179.734 177.584 -0.068 0.000 1.156 88 A CA 1.966 53.986 52.037 -0.028 0.000 0.671 88 A CB -0.650 18.341 19.000 -0.015 0.000 0.794 88 A HN 1.627 nan 8.150 nan 0.000 0.459 89 A N -0.508 122.266 122.820 -0.076 0.000 1.969 89 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 89 A C 2.136 179.678 177.584 -0.070 0.000 1.169 89 A CA 1.591 53.566 52.037 -0.104 0.000 0.635 89 A CB -0.664 18.239 19.000 -0.161 0.000 0.810 89 A HN 0.358 nan 8.150 nan 0.000 0.445 90 V N -0.470 119.409 119.914 -0.058 0.000 2.358 90 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 90 V C 2.660 178.741 176.094 -0.022 0.000 1.047 90 V CA 2.315 64.587 62.300 -0.046 0.000 1.035 90 V CB -0.834 30.963 31.823 -0.043 0.000 0.658 90 V HN 0.589 nan 8.190 nan 0.000 0.452 91 Q N -0.344 119.419 119.800 -0.062 0.000 2.079 91 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 91 Q C 2.136 178.020 176.000 -0.193 0.000 0.974 91 Q CA 1.706 57.439 55.803 -0.117 0.000 0.840 91 Q CB -0.269 28.372 28.738 -0.163 0.000 0.898 91 Q HN 0.585 nan 8.270 nan 0.000 0.430 92 I N 0.027 120.476 120.570 -0.201 0.000 2.315 92 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 92 I C 2.464 178.469 176.117 -0.186 0.000 1.117 92 I CA 1.200 62.346 61.300 -0.258 0.000 1.404 92 I CB -0.503 37.364 38.000 -0.222 0.000 1.071 92 I HN 0.426 nan 8.210 nan 0.000 0.419 93 H N 1.490 120.453 119.070 -0.179 0.000 2.387 93 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 93 H C 1.938 177.190 175.328 -0.127 0.000 1.099 93 H CA 2.293 58.257 56.048 -0.138 0.000 1.315 93 H CB -0.086 29.608 29.762 -0.113 0.000 1.380 93 H HN 0.318 nan 8.280 nan 0.000 0.513 94 N N 0.541 119.220 118.700 -0.035 0.000 2.080 94 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 94 N C 2.440 177.869 175.510 -0.136 0.000 1.036 94 N CA 1.379 54.391 53.050 -0.064 0.000 0.846 94 N CB -0.465 38.017 38.487 -0.007 0.000 1.015 94 N HN 0.336 nan 8.380 nan 0.000 0.423 95 L N 0.041 121.148 121.223 -0.194 0.000 2.079 95 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 95 L C 1.827 178.603 176.870 -0.157 0.000 1.081 95 L CA 0.873 55.582 54.840 -0.218 0.000 0.752 95 L CB -0.379 41.339 42.059 -0.570 0.000 0.896 95 L HN 0.266 nan 8.230 nan 0.000 0.433 96 L N -0.435 120.650 121.223 -0.230 0.000 2.591 96 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 96 L C 1.324 178.118 176.870 -0.127 0.000 1.133 96 L CA 0.345 55.099 54.840 -0.143 0.000 0.880 96 L CB -0.494 41.455 42.059 -0.183 0.000 1.033 96 L HN 0.453 nan 8.230 nan 0.000 0.450 97 G N 1.464 110.160 108.800 -0.173 0.000 2.273 97 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 97 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 97 G C 0.193 174.959 174.900 -0.224 0.000 1.047 97 G CA -0.049 44.950 45.100 -0.168 0.000 0.869 97 G HN 0.319 nan 8.290 nan 0.000 0.502 98 I N 0.387 120.712 120.570 -0.408 0.000 2.638 98 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 98 I C 1.258 177.214 176.117 -0.267 0.000 1.088 98 I CA -0.746 60.345 61.300 -0.349 0.000 1.397 98 I CB 0.770 38.533 38.000 -0.395 0.000 1.414 98 I HN 0.515 nan 8.210 nan 0.000 0.566 99 Q N 8.149 127.917 119.800 -0.053 0.000 2.333 99 Q HA -0.002 4.337 4.340 -0.000 0.000 0.299 99 Q C -1.959 174.113 176.000 0.120 0.000 1.067 99 Q CA -0.633 55.188 55.803 0.030 0.000 0.943 99 Q CB -0.313 28.477 28.738 0.087 0.000 1.233 99 Q HN 0.378 nan 8.270 nan 0.000 0.401 100 P HA -0.178 nan 4.420 nan 0.000 0.219 100 P C -0.501 176.629 177.300 -0.283 0.000 1.146 100 P CA 1.162 64.162 63.100 -0.168 0.000 0.808 100 P CB 0.074 31.513 31.700 -0.435 0.000 0.779 101 F N 1.238 121.234 119.950 0.077 0.000 2.626 101 F HA 0.479 5.006 4.527 -0.000 0.000 0.353 101 F C 1.109 176.941 175.800 0.052 0.000 1.230 101 F CA -0.454 57.575 58.000 0.048 0.000 1.298 101 F CB -0.572 38.456 39.000 0.047 0.000 1.670 101 F HN -0.007 nan 8.300 nan 0.000 0.633 102 A N 1.708 124.595 122.820 0.113 0.000 2.572 102 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 102 A C -0.424 177.146 177.584 -0.022 0.000 1.072 102 A CA -1.091 50.987 52.037 0.068 0.000 0.691 102 A CB 1.429 20.485 19.000 0.093 0.000 1.291 102 A HN 0.437 nan 8.150 nan 0.000 0.404 103 R N -0.261 120.240 120.500 0.002 0.000 2.410 103 R HA 0.572 4.912 4.340 -0.000 0.000 0.288 103 R C -1.200 175.089 176.300 -0.019 0.000 1.051 103 R CA -0.100 56.020 56.100 0.033 0.000 1.021 103 R CB 1.004 31.375 30.300 0.118 0.000 1.032 103 R HN 0.642 nan 8.270 nan 0.000 0.481 104 C N 3.820 123.128 119.300 0.013 0.000 2.481 104 C HA 0.706 5.166 4.460 -0.000 0.000 0.324 104 C C -1.018 174.015 174.990 0.072 0.000 1.170 104 C CA -0.892 58.070 59.018 -0.094 0.000 1.361 104 C CB 0.084 27.735 27.740 -0.149 0.000 1.977 104 C HN 0.895 nan 8.230 nan 0.000 0.459 105 F N -0.070 119.829 119.950 -0.084 0.000 2.770 105 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 105 F C -1.060 174.703 175.800 -0.061 0.000 1.154 105 F CA -1.000 56.959 58.000 -0.068 0.000 0.923 105 F CB 0.743 39.702 39.000 -0.068 0.000 1.301 105 F HN 0.406 nan 8.300 nan 0.000 0.449 106 E N 1.833 122.142 120.200 0.182 0.000 2.214 106 E HA 0.621 4.971 4.350 -0.000 0.000 0.274 106 E C -1.122 175.589 176.600 0.186 0.000 0.977 106 E CA -1.094 55.354 56.400 0.082 0.000 0.827 106 E CB 2.147 31.881 29.700 0.056 0.000 1.130 106 E HN 0.575 nan 8.360 nan 0.000 0.394 107 M N 2.133 121.786 119.600 0.088 0.000 2.465 107 M HA 0.404 4.884 4.480 -0.000 0.000 0.316 107 M C -0.567 175.753 176.300 0.033 0.000 1.121 107 M CA -0.781 54.570 55.300 0.085 0.000 0.934 107 M CB 2.039 34.669 32.600 0.050 0.000 1.692 107 M HN 0.105 nan 8.290 nan 0.000 0.444 108 K N 2.641 123.061 120.400 0.033 0.000 2.535 108 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 108 K C -1.735 174.886 176.600 0.035 0.000 0.942 108 K CA -0.115 56.189 56.287 0.029 0.000 0.798 108 K CB 1.863 34.386 32.500 0.038 0.000 1.267 108 K HN 0.648 nan 8.250 nan 0.000 0.434 109 E N 3.343 123.564 120.200 0.034 0.000 2.593 109 E HA 0.291 4.641 4.350 -0.000 0.000 0.363 109 E C -0.388 176.219 176.600 0.011 0.000 1.059 109 E CA 0.620 57.050 56.400 0.049 0.000 0.751 109 E CB -0.403 29.390 29.700 0.155 0.000 1.428 109 E HN 0.903 nan 8.360 nan 0.000 0.396 110 A N 0.575 123.384 122.820 -0.018 0.000 5.584 110 A HA -0.362 3.958 4.320 -0.000 0.000 0.303 110 A C 1.429 178.940 177.584 -0.122 0.000 1.923 110 A CA 1.184 53.165 52.037 -0.093 0.000 0.717 110 A CB -1.647 17.267 19.000 -0.143 0.000 1.281 110 A HN 0.921 nan 8.150 nan 0.000 0.379 111 C N -1.728 117.449 119.300 -0.204 0.000 2.573 111 C HA 0.324 4.783 4.460 -0.000 0.000 0.273 111 C C 1.864 176.787 174.990 -0.112 0.000 1.346 111 C CA 1.087 60.019 59.018 -0.144 0.000 1.702 111 C CB -2.019 25.554 27.740 -0.278 0.000 1.751 111 C HN 0.694 nan 8.230 nan 0.000 0.583 112 Y N 2.303 122.464 120.300 -0.231 0.000 2.448 112 Y HA 0.257 4.807 4.550 -0.000 0.000 0.289 112 Y C 2.262 178.121 175.900 -0.068 0.000 1.114 112 Y CA 0.641 58.629 58.100 -0.187 0.000 1.235 112 Y CB -0.552 37.763 38.460 -0.243 0.000 1.045 112 Y HN 0.188 nan 8.280 nan 0.000 0.554 113 A N 1.221 123.920 122.820 -0.201 0.000 1.971 113 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 113 A C 2.410 179.838 177.584 -0.259 0.000 1.182 113 A CA 2.381 54.268 52.037 -0.250 0.000 0.649 113 A CB -1.500 17.448 19.000 -0.085 0.000 0.818 113 A HN 0.647 nan 8.150 nan 0.000 0.458 114 A N -1.638 121.089 122.820 -0.155 0.000 2.015 114 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 114 A C 2.240 179.688 177.584 -0.226 0.000 1.163 114 A CA 2.075 54.009 52.037 -0.170 0.000 0.646 114 A CB -0.963 17.968 19.000 -0.114 0.000 0.806 114 A HN 0.466 nan 8.150 nan 0.000 0.448 115 T N 0.795 115.229 114.554 -0.199 0.000 2.701 115 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 115 T C -0.265 174.255 174.700 -0.300 0.000 1.040 115 T CA 1.633 63.628 62.100 -0.175 0.000 1.147 115 T CB -1.024 67.782 68.868 -0.102 0.000 0.865 115 T HN 0.477 nan 8.240 nan 0.000 0.426 116 P HA 0.058 nan 4.420 nan 0.000 0.222 116 P C 1.275 178.475 177.300 -0.167 0.000 1.147 116 P CA 1.010 63.962 63.100 -0.247 0.000 0.790 116 P CB -0.105 31.452 31.700 -0.239 0.000 0.780 117 A N 1.320 124.023 122.820 -0.195 0.000 1.873 117 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 117 A C 2.312 179.802 177.584 -0.158 0.000 1.186 117 A CA 1.804 53.751 52.037 -0.150 0.000 0.616 117 A CB -1.554 17.336 19.000 -0.184 0.000 0.823 117 A HN 0.316 nan 8.150 nan 0.000 0.442 118 I N -3.436 117.010 120.570 -0.205 0.000 2.439 118 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 118 I C 2.092 178.117 176.117 -0.153 0.000 1.139 118 I CA 1.372 62.559 61.300 -0.188 0.000 1.438 118 I CB -0.594 37.269 38.000 -0.229 0.000 1.085 118 I HN 0.147 nan 8.210 nan 0.000 0.427 119 Q N 1.600 121.293 119.800 -0.178 0.000 2.119 119 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 119 Q C 2.402 178.362 176.000 -0.068 0.000 0.972 119 Q CA 1.521 57.233 55.803 -0.150 0.000 0.847 119 Q CB -0.235 28.401 28.738 -0.170 0.000 0.903 119 Q HN 0.625 nan 8.270 nan 0.000 0.433 120 L N -0.222 120.973 121.223 -0.048 0.000 2.341 120 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 120 L C 2.319 179.215 176.870 0.042 0.000 1.115 120 L CA 0.550 55.395 54.840 0.009 0.000 0.820 120 L CB -0.460 41.611 42.059 0.021 0.000 0.944 120 L HN 0.070 nan 8.230 nan 0.000 0.452 121 A N 0.496 123.315 122.820 -0.002 0.000 1.930 121 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 121 A C 2.401 180.023 177.584 0.063 0.000 1.175 121 A CA 1.786 53.836 52.037 0.022 0.000 0.627 121 A CB -0.322 18.648 19.000 -0.049 0.000 0.815 121 A HN 0.325 nan 8.150 nan 0.000 0.443 122 K N -0.393 120.006 120.400 -0.001 0.000 2.025 122 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 122 K C 1.225 177.829 176.600 0.008 0.000 1.049 122 K CA 1.638 57.910 56.287 -0.024 0.000 0.933 122 K CB -0.238 32.234 32.500 -0.046 0.000 0.714 122 K HN 0.333 nan 8.250 nan 0.000 0.438 123 D N -0.148 120.274 120.400 0.036 0.000 2.178 123 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 123 D C 1.697 178.050 176.300 0.088 0.000 0.980 123 D CA 0.980 55.011 54.000 0.051 0.000 0.842 123 D CB -0.265 40.567 40.800 0.052 0.000 0.948 123 D HN 0.336 nan 8.370 nan 0.000 0.472 124 Y N 1.300 121.599 120.300 -0.002 0.000 2.242 124 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 124 Y C 2.047 177.962 175.900 0.026 0.000 1.137 124 Y CA 1.184 59.294 58.100 0.016 0.000 1.181 124 Y CB -0.287 38.188 38.460 0.025 0.000 0.989 124 Y HN -0.102 nan 8.280 nan 0.000 0.527 125 L N -0.143 121.068 121.223 -0.019 0.000 2.395 125 L HA -0.030 4.310 4.340 -0.000 0.000 0.218 125 L C 2.688 179.565 176.870 0.013 0.000 1.130 125 L CA 0.609 55.397 54.840 -0.087 0.000 0.826 125 L CB -0.846 41.129 42.059 -0.140 0.000 0.941 125 L HN 0.328 nan 8.230 nan 0.000 0.451 126 A N 0.467 123.283 122.820 -0.005 0.000 1.997 126 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 126 A C 2.162 179.788 177.584 0.069 0.000 1.172 126 A CA 2.487 54.562 52.037 0.064 0.000 0.645 126 A CB -0.731 18.283 19.000 0.025 0.000 0.813 126 A HN 0.508 nan 8.150 nan 0.000 0.454 127 T N -4.238 110.306 114.554 -0.016 0.000 3.132 127 T HA 0.379 4.729 4.350 -0.000 0.000 0.274 127 T C 0.377 175.029 174.700 -0.081 0.000 1.011 127 T CA -0.445 61.628 62.100 -0.046 0.000 0.899 127 T CB 0.008 68.838 68.868 -0.063 0.000 1.089 127 T HN 0.369 nan 8.240 nan 0.000 0.543 128 R N 2.072 122.534 120.500 -0.063 0.000 2.494 128 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 128 R C -2.080 174.231 176.300 0.018 0.000 1.525 128 R CA -1.903 54.150 56.100 -0.079 0.000 1.460 128 R CB 1.206 31.370 30.300 -0.227 0.000 1.134 128 R HN 0.136 nan 8.270 nan 0.000 0.592 129 P HA -0.176 nan 4.420 nan 0.000 0.216 129 P C -0.148 177.024 177.300 -0.214 0.000 1.150 129 P CA 1.412 64.263 63.100 -0.415 0.000 0.843 129 P CB 0.296 31.825 31.700 -0.285 0.000 0.787 130 N N -0.662 118.004 118.700 -0.057 0.000 2.401 130 N HA 0.174 4.914 4.740 -0.000 0.000 0.264 130 N C -0.083 175.465 175.510 0.063 0.000 1.238 130 N CA -0.145 52.909 53.050 0.007 0.000 0.889 130 N CB 0.552 39.034 38.487 -0.008 0.000 1.196 130 N HN 0.249 nan 8.380 nan 0.000 0.511 131 E N 0.373 120.640 120.200 0.112 0.000 2.281 131 E HA 0.478 4.828 4.350 -0.000 0.000 0.262 131 E C -0.524 176.170 176.600 0.158 0.000 0.933 131 E CA -0.727 55.754 56.400 0.135 0.000 0.809 131 E CB 1.828 31.619 29.700 0.151 0.000 1.242 131 E HN 0.004 nan 8.360 nan 0.000 0.418 132 K N 0.266 120.749 120.400 0.139 0.000 2.480 132 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 132 K C -1.419 175.239 176.600 0.097 0.000 0.990 132 K CA -0.856 55.492 56.287 0.101 0.000 0.857 132 K CB 2.377 34.917 32.500 0.067 0.000 1.384 132 K HN 0.138 nan 8.250 nan 0.000 0.446 133 V N 1.976 121.919 119.914 0.048 0.000 2.656 133 V HA 0.356 4.476 4.120 -0.000 0.000 0.307 133 V C -1.221 174.847 176.094 -0.043 0.000 1.051 133 V CA -0.965 61.333 62.300 -0.004 0.000 0.893 133 V CB 1.794 33.604 31.823 -0.022 0.000 0.999 133 V HN 0.527 nan 8.190 nan 0.000 0.426 134 L N 6.045 127.225 121.223 -0.073 0.000 2.287 134 L HA 0.714 5.054 4.340 -0.000 0.000 0.287 134 L C -0.585 176.205 176.870 -0.132 0.000 1.022 134 L CA 0.113 54.903 54.840 -0.084 0.000 0.814 134 L CB 1.514 43.530 42.059 -0.071 0.000 1.217 134 L HN 0.453 nan 8.230 nan 0.000 0.420 135 V N 6.860 126.695 119.914 -0.133 0.000 2.459 135 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 135 V C -0.088 175.923 176.094 -0.139 0.000 1.029 135 V CA -0.428 61.770 62.300 -0.170 0.000 0.874 135 V CB 1.720 33.420 31.823 -0.204 0.000 0.985 135 V HN 0.607 nan 8.190 nan 0.000 0.438 136 I N 3.868 124.358 120.570 -0.133 0.000 2.478 136 I HA 0.659 4.829 4.170 -0.000 0.000 0.287 136 I C 0.046 176.127 176.117 -0.060 0.000 1.042 136 I CA -0.614 60.637 61.300 -0.081 0.000 1.067 136 I CB 1.969 39.924 38.000 -0.075 0.000 1.233 136 I HN 0.661 nan 8.210 nan 0.000 0.431 137 A N 4.144 126.954 122.820 -0.017 0.000 2.260 137 A HA 0.736 5.056 4.320 -0.000 0.000 0.314 137 A C -0.256 177.374 177.584 0.076 0.000 1.257 137 A CA -0.403 51.652 52.037 0.030 0.000 0.871 137 A CB 1.063 20.105 19.000 0.069 0.000 1.166 137 A HN 0.613 nan 8.150 nan 0.000 0.522 138 T N 1.985 116.589 114.554 0.085 0.000 2.971 138 T HA 0.608 4.958 4.350 -0.000 0.000 0.304 138 T C -1.605 173.178 174.700 0.139 0.000 1.038 138 T CA -0.475 61.691 62.100 0.110 0.000 1.007 138 T CB 0.903 69.823 68.868 0.087 0.000 1.055 138 T HN 0.693 nan 8.240 nan 0.000 0.451 139 D N 1.497 121.986 120.400 0.148 0.000 2.639 139 D HA 0.452 5.092 4.640 -0.000 0.000 0.271 139 D C -1.080 175.275 176.300 0.091 0.000 1.254 139 D CA -0.260 53.843 54.000 0.172 0.000 0.810 139 D CB 2.362 43.327 40.800 0.274 0.000 1.351 139 D HN 0.671 nan 8.370 nan 0.000 0.427 140 T N -1.811 112.790 114.554 0.078 0.000 2.985 140 T HA 0.684 5.034 4.350 -0.000 0.000 0.315 140 T C -0.501 174.135 174.700 -0.107 0.000 1.001 140 T CA -0.818 61.259 62.100 -0.039 0.000 1.016 140 T CB 1.123 69.971 68.868 -0.033 0.000 0.993 140 T HN 0.402 nan 8.240 nan 0.000 0.454 141 A N 4.454 127.059 122.820 -0.359 0.000 2.437 141 A HA 0.610 4.930 4.320 -0.000 0.000 0.303 141 A C 0.375 177.878 177.584 -0.135 0.000 1.324 141 A CA -0.733 50.965 52.037 -0.565 0.000 0.983 141 A CB -0.068 18.422 19.000 -0.850 0.000 1.142 141 A HN 0.828 nan 8.150 nan 0.000 0.541 142 R N 2.287 122.778 120.500 -0.014 0.000 2.360 142 R HA 0.422 4.761 4.340 -0.000 0.000 0.318 142 R C -0.902 175.482 176.300 0.140 0.000 0.950 142 R CA -0.336 55.878 56.100 0.189 0.000 0.837 142 R CB 0.996 31.437 30.300 0.235 0.000 1.165 142 R HN 0.766 nan 8.270 nan 0.000 0.458 143 Y N 0.969 121.418 120.300 0.248 0.000 2.524 143 Y HA 0.308 4.858 4.550 -0.000 0.000 0.270 143 Y C 1.237 176.902 175.900 -0.391 0.000 1.094 143 Y CA 0.616 58.751 58.100 0.057 0.000 1.276 143 Y CB 1.166 39.656 38.460 0.051 0.000 1.130 143 Y HN 0.859 nan 8.280 nan 0.000 0.536 144 G N 0.339 108.942 108.800 -0.328 0.000 2.697 144 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.684 144 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.684 144 G C -1.085 173.505 174.900 -0.517 0.000 1.274 144 G CA -1.107 43.555 45.100 -0.729 0.000 0.806 144 G HN 0.084 nan 8.290 nan 0.000 0.644 145 L N 2.291 123.161 121.223 -0.589 0.000 2.490 145 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 145 L C 1.264 178.014 176.870 -0.200 0.000 1.201 145 L CA 0.093 54.684 54.840 -0.415 0.000 0.869 145 L CB 0.221 42.069 42.059 -0.353 0.000 1.123 145 L HN 0.819 nan 8.230 nan 0.000 0.484 146 N N -0.157 118.468 118.700 -0.126 0.000 2.753 146 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 146 N C 0.134 175.605 175.510 -0.065 0.000 1.097 146 N CA 1.121 54.132 53.050 -0.065 0.000 0.786 146 N CB -1.111 37.348 38.487 -0.047 0.000 1.137 146 N HN 0.814 nan 8.380 nan 0.000 0.566 147 S N -1.444 114.200 115.700 -0.093 0.000 2.707 147 S HA 0.636 5.106 4.470 -0.000 0.000 0.276 147 S C 1.650 176.201 174.600 -0.082 0.000 1.179 147 S CA -0.029 58.127 58.200 -0.073 0.000 0.992 147 S CB 1.738 64.898 63.200 -0.068 0.000 1.030 147 S HN 0.172 nan 8.310 nan 0.000 0.554 148 G N -0.152 108.599 108.800 -0.082 0.000 2.422 148 G HA2 0.135 4.095 3.960 -0.000 0.000 0.218 148 G HA3 0.135 4.095 3.960 -0.000 0.000 0.218 148 G C 1.126 175.878 174.900 -0.248 0.000 1.140 148 G CA 0.406 45.435 45.100 -0.119 0.000 0.775 148 G HN 0.987 nan 8.290 nan 0.000 0.545 149 G N -0.021 108.550 108.800 -0.381 0.000 2.939 149 G HA2 0.074 4.034 3.960 -0.000 0.000 0.210 149 G HA3 0.074 4.034 3.960 -0.000 0.000 0.210 149 G C 1.227 175.808 174.900 -0.532 0.000 1.160 149 G CA 0.754 45.357 45.100 -0.829 0.000 0.770 149 G HN 0.521 nan 8.290 nan 0.000 0.543 150 E N 1.311 121.382 120.200 -0.215 0.000 2.108 150 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 150 E C -0.280 176.202 176.600 -0.197 0.000 1.022 150 E CA 1.602 57.944 56.400 -0.096 0.000 0.823 150 E CB -0.417 29.216 29.700 -0.111 0.000 0.744 150 E HN 0.346 nan 8.360 nan 0.000 0.456 151 P HA -0.118 nan 4.420 nan 0.000 0.221 151 P C 0.982 178.025 177.300 -0.427 0.000 1.145 151 P CA 1.994 64.718 63.100 -0.628 0.000 0.795 151 P CB -0.121 30.919 31.700 -1.099 0.000 0.775 152 T N -5.458 108.919 114.554 -0.296 0.000 3.122 152 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 152 T C 0.726 175.454 174.700 0.045 0.000 1.067 152 T CA -0.281 61.740 62.100 -0.133 0.000 0.966 152 T CB -0.585 68.214 68.868 -0.114 0.000 1.002 152 T HN 0.100 nan 8.240 nan 0.000 0.542 153 Q N 0.539 120.379 119.800 0.065 0.000 2.524 153 Q HA 0.541 4.881 4.340 -0.000 0.000 0.246 153 Q C 0.372 176.378 176.000 0.010 0.000 1.063 153 Q CA 0.318 56.190 55.803 0.116 0.000 0.945 153 Q CB 0.574 29.409 28.738 0.161 0.000 1.292 153 Q HN 0.652 nan 8.270 nan 0.000 0.518 154 G N -1.157 107.628 108.800 -0.025 0.000 2.356 154 G HA2 0.582 4.542 3.960 -0.000 0.000 0.294 154 G HA3 0.582 4.542 3.960 -0.000 0.000 0.294 154 G C -2.109 172.743 174.900 -0.081 0.000 1.423 154 G CA -0.138 44.932 45.100 -0.050 0.000 0.806 154 G HN 0.697 nan 8.290 nan 0.000 0.527 155 A N -1.198 121.590 122.820 -0.054 0.000 2.566 155 A HA 1.137 5.456 4.320 -0.000 0.000 0.297 155 A C -0.007 177.582 177.584 0.009 0.000 1.059 155 A CA 0.438 52.451 52.037 -0.040 0.000 0.691 155 A CB 1.569 20.534 19.000 -0.058 0.000 1.282 155 A HN 2.671 nan 8.150 nan 0.000 0.401 156 G N -0.886 107.949 108.800 0.059 0.000 2.315 156 G HA2 0.817 4.777 3.960 -0.000 0.000 0.294 156 G HA3 0.817 4.777 3.960 -0.000 0.000 0.294 156 G C -0.966 174.032 174.900 0.164 0.000 1.300 156 G CA 0.329 45.499 45.100 0.117 0.000 0.843 156 G HN 2.365 nan 8.290 nan 0.000 0.527 157 A N -1.290 121.662 122.820 0.220 0.000 2.549 157 A HA 0.877 5.197 4.320 -0.000 0.000 0.297 157 A C -1.352 176.369 177.584 0.227 0.000 1.061 157 A CA -0.509 51.647 52.037 0.198 0.000 0.690 157 A CB 1.994 21.106 19.000 0.187 0.000 1.287 157 A HN 1.774 nan 8.150 nan 0.000 0.402 158 V N 0.635 120.653 119.914 0.173 0.000 2.588 158 V HA 0.794 4.914 4.120 -0.000 0.000 0.304 158 V C 0.207 176.361 176.094 0.100 0.000 1.042 158 V CA -0.160 62.249 62.300 0.182 0.000 0.877 158 V CB 1.641 33.572 31.823 0.180 0.000 0.996 158 V HN 1.554 nan 8.190 nan 0.000 0.425 159 A N 5.933 128.814 122.820 0.102 0.000 2.342 159 A HA 0.992 5.312 4.320 -0.000 0.000 0.323 159 A C -0.751 176.852 177.584 0.032 0.000 1.125 159 A CA -0.594 51.466 52.037 0.038 0.000 0.785 159 A CB 1.402 20.425 19.000 0.039 0.000 1.221 159 A HN 0.812 nan 8.150 nan 0.000 0.463 160 M N 2.002 121.587 119.600 -0.025 0.000 2.446 160 M HA 0.419 4.899 4.480 -0.000 0.000 0.294 160 M C -1.300 174.979 176.300 -0.035 0.000 1.158 160 M CA -0.660 54.626 55.300 -0.025 0.000 0.899 160 M CB 2.496 35.045 32.600 -0.085 0.000 1.687 160 M HN 0.320 nan 8.290 nan 0.000 0.455 161 V N 4.524 124.433 119.914 -0.008 0.000 2.347 161 V HA 0.439 4.559 4.120 -0.000 0.000 0.280 161 V C -0.359 175.727 176.094 -0.013 0.000 1.021 161 V CA -0.692 61.602 62.300 -0.010 0.000 0.847 161 V CB 1.436 33.266 31.823 0.011 0.000 0.990 161 V HN 0.587 nan 8.190 nan 0.000 0.444 162 I N 4.580 125.133 120.570 -0.027 0.000 2.353 162 I HA 0.823 4.993 4.170 -0.000 0.000 0.293 162 I C 0.415 176.516 176.117 -0.027 0.000 0.992 162 I CA 0.001 61.280 61.300 -0.035 0.000 1.268 162 I CB 1.038 39.008 38.000 -0.051 0.000 1.387 162 I HN 0.741 nan 8.210 nan 0.000 0.478 163 A N 6.029 128.823 122.820 -0.043 0.000 2.557 163 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 163 A C -0.727 176.801 177.584 -0.093 0.000 1.139 163 A CA -0.664 51.350 52.037 -0.039 0.000 0.665 163 A CB 1.235 20.252 19.000 0.029 0.000 1.285 163 A HN 0.684 nan 8.150 nan 0.000 0.433 164 H N 1.489 120.567 119.070 0.013 0.000 2.615 164 H HA 0.185 4.741 4.556 -0.000 0.000 0.363 164 H C -0.139 175.191 175.328 0.004 0.000 1.148 164 H CA 0.893 56.946 56.048 0.008 0.000 1.401 164 H CB 0.530 30.294 29.762 0.004 0.000 1.461 164 H HN 0.713 nan 8.280 nan 0.000 0.588 165 N N 0.709 119.481 118.700 0.121 0.000 2.705 165 N HA -0.127 4.613 4.740 -0.000 0.000 0.255 165 N C -2.438 173.087 175.510 0.024 0.000 1.008 165 N CA 0.145 53.234 53.050 0.065 0.000 0.742 165 N CB -1.182 37.343 38.487 0.063 0.000 0.906 165 N HN 0.501 nan 8.380 nan 0.000 0.541 166 P HA 0.062 nan 4.420 nan 0.000 0.267 166 P C 0.494 177.767 177.300 -0.045 0.000 1.200 166 P CA -0.030 63.062 63.100 -0.014 0.000 0.772 166 P CB 0.814 32.512 31.700 -0.003 0.000 0.855 167 S N 1.595 117.226 115.700 -0.116 0.000 2.470 167 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 167 S C 1.692 176.253 174.600 -0.065 0.000 1.006 167 S CA 0.526 58.570 58.200 -0.260 0.000 0.934 167 S CB -0.296 62.459 63.200 -0.740 0.000 0.778 167 S HN 0.464 nan 8.310 nan 0.000 0.517 168 I N -0.422 120.161 120.570 0.022 0.000 3.393 168 I HA 0.289 4.459 4.170 -0.000 0.000 0.250 168 I C -0.170 175.968 176.117 0.035 0.000 1.122 168 I CA 0.420 61.787 61.300 0.112 0.000 1.484 168 I CB 0.300 38.384 38.000 0.140 0.000 1.468 168 I HN 0.023 nan 8.210 nan 0.000 0.461 169 L N 1.031 122.270 121.223 0.028 0.000 2.386 169 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 169 L C -0.719 176.172 176.870 0.036 0.000 0.993 169 L CA -0.699 54.152 54.840 0.019 0.000 0.819 169 L CB 2.152 44.233 42.059 0.037 0.000 1.294 169 L HN 0.094 nan 8.230 nan 0.000 0.414 170 A N 4.573 127.418 122.820 0.041 0.000 2.274 170 A HA 0.673 4.993 4.320 -0.000 0.000 0.309 170 A C -0.547 177.083 177.584 0.076 0.000 1.226 170 A CA -0.468 51.598 52.037 0.048 0.000 0.853 170 A CB 0.394 19.423 19.000 0.048 0.000 1.146 170 A HN 0.659 nan 8.150 nan 0.000 0.518 171 L N 3.493 124.759 121.223 0.070 0.000 2.319 171 L HA 0.190 4.530 4.340 -0.000 0.000 0.280 171 L C 0.134 177.067 176.870 0.105 0.000 1.099 171 L CA -0.600 54.300 54.840 0.100 0.000 0.828 171 L CB 0.362 42.444 42.059 0.038 0.000 1.150 171 L HN 0.670 nan 8.230 nan 0.000 0.442 172 N N 1.628 120.427 118.700 0.164 0.000 2.463 172 N HA 0.205 4.945 4.740 -0.000 0.000 0.270 172 N C 0.270 175.871 175.510 0.152 0.000 1.205 172 N CA -0.203 52.943 53.050 0.160 0.000 0.974 172 N CB 0.871 39.484 38.487 0.210 0.000 1.197 172 N HN 0.629 nan 8.380 nan 0.000 0.504 173 E N 0.336 120.612 120.200 0.128 0.000 2.201 173 E HA 0.166 4.516 4.350 -0.000 0.000 0.272 173 E C -0.453 176.232 176.600 0.141 0.000 1.228 173 E CA -0.623 55.843 56.400 0.110 0.000 1.305 173 E CB -0.961 28.784 29.700 0.074 0.000 1.381 173 E HN 0.587 nan 8.360 nan 0.000 0.475 174 D N -1.551 118.984 120.400 0.224 0.000 2.651 174 D HA 0.320 4.960 4.640 -0.000 0.000 0.280 174 D C 0.502 177.062 176.300 0.434 0.000 1.496 174 D CA 0.296 54.465 54.000 0.281 0.000 0.792 174 D CB -0.173 40.836 40.800 0.348 0.000 1.144 174 D HN 0.462 nan 8.370 nan 0.000 0.470 175 A N 0.215 123.243 122.820 0.347 0.000 2.425 175 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 175 A C -0.174 177.619 177.584 0.347 0.000 1.084 175 A CA -0.444 51.825 52.037 0.387 0.000 0.781 175 A CB 0.993 20.125 19.000 0.220 0.000 1.019 175 A HN 0.440 nan 8.150 nan 0.000 0.490 176 V N 2.181 122.348 119.914 0.421 0.000 2.569 176 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 176 V C 0.066 176.359 176.094 0.332 0.000 1.044 176 V CA 0.172 62.673 62.300 0.334 0.000 0.874 176 V CB 1.368 33.394 31.823 0.338 0.000 1.002 176 V HN 1.552 nan 8.190 nan 0.000 0.424 177 A N 5.718 128.687 122.820 0.248 0.000 2.311 177 A HA 0.906 5.226 4.320 -0.000 0.000 0.334 177 A C -1.587 176.133 177.584 0.227 0.000 1.139 177 A CA -0.578 51.583 52.037 0.207 0.000 0.830 177 A CB 1.438 20.512 19.000 0.123 0.000 1.234 177 A HN 1.439 nan 8.150 nan 0.000 0.483 178 Y N 0.360 120.681 120.300 0.035 0.000 2.332 178 Y HA 0.524 5.074 4.550 -0.000 0.000 0.325 178 Y C -0.635 175.244 175.900 -0.034 0.000 1.054 178 Y CA -0.207 57.911 58.100 0.030 0.000 1.119 178 Y CB 1.819 40.331 38.460 0.087 0.000 1.168 178 Y HN 0.611 nan 8.280 nan 0.000 0.439 179 T N 6.088 120.294 114.554 -0.581 0.000 2.823 179 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 179 T C -1.256 173.064 174.700 -0.633 0.000 0.998 179 T CA -0.677 61.124 62.100 -0.499 0.000 0.994 179 T CB 1.322 70.013 68.868 -0.294 0.000 0.960 179 T HN 0.650 nan 8.240 nan 0.000 0.448 180 E N 2.177 122.119 120.200 -0.429 0.000 2.313 180 E HA 0.113 4.462 4.350 -0.000 0.000 0.280 180 E C -1.485 175.006 176.600 -0.182 0.000 0.898 180 E CA -0.584 55.642 56.400 -0.291 0.000 0.803 180 E CB 1.196 30.771 29.700 -0.209 0.000 1.286 180 E HN 0.568 nan 8.360 nan 0.000 0.401 181 D N 3.533 123.833 120.400 -0.166 0.000 2.434 181 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 181 D C -1.202 174.992 176.300 -0.177 0.000 1.185 181 D CA 0.523 54.407 54.000 -0.193 0.000 0.886 181 D CB 1.218 41.925 40.800 -0.156 0.000 1.148 181 D HN 0.214 nan 8.370 nan 0.000 0.483 182 V N 5.248 124.997 119.914 -0.275 0.000 3.077 182 V HA 0.262 4.382 4.120 -0.000 0.000 0.299 182 V C -1.792 174.068 176.094 -0.390 0.000 1.276 182 V CA -0.747 61.440 62.300 -0.190 0.000 0.993 182 V CB 1.963 33.774 31.823 -0.019 0.000 1.076 182 V HN 0.455 nan 8.190 nan 0.000 0.434 183 Y N 5.018 125.238 120.300 -0.133 0.000 2.850 183 Y HA 0.341 4.891 4.550 -0.000 0.000 0.360 183 Y C 1.285 177.209 175.900 0.041 0.000 1.174 183 Y CA -0.347 57.574 58.100 -0.298 0.000 1.373 183 Y CB 0.502 38.512 38.460 -0.749 0.000 1.487 183 Y HN 0.838 nan 8.280 nan 0.000 0.553 184 D N 0.251 120.834 120.400 0.304 0.000 2.240 184 D HA -0.040 4.600 4.640 -0.000 0.000 0.206 184 D C 0.084 176.794 176.300 0.684 0.000 0.963 184 D CA 0.567 54.835 54.000 0.446 0.000 0.863 184 D CB 0.428 41.453 40.800 0.376 0.000 0.973 184 D HN 0.235 nan 8.370 nan 0.000 0.501 185 F N 0.393 120.672 119.950 0.548 0.000 2.639 185 F HA 0.449 4.976 4.527 -0.000 0.000 0.326 185 F C -2.175 173.982 175.800 0.594 0.000 1.150 185 F CA -1.177 57.143 58.000 0.533 0.000 1.057 185 F CB 0.888 40.105 39.000 0.361 0.000 1.300 185 F HN 0.058 nan 8.300 nan 0.000 0.486 186 W N 5.137 126.342 121.300 -0.159 0.000 3.005 186 W HA 0.751 5.411 4.660 -0.000 0.000 0.343 186 W C -2.029 174.320 176.519 -0.283 0.000 1.243 186 W CA -1.328 55.955 57.345 -0.104 0.000 1.186 186 W CB 1.311 30.836 29.460 0.109 0.000 1.453 186 W HN 0.787 nan 8.180 nan 0.000 0.575 187 R N 2.480 122.879 120.500 -0.168 0.000 2.797 187 R HA 0.389 4.729 4.340 -0.000 0.000 0.274 187 R C -2.786 173.424 176.300 -0.149 0.000 1.652 187 R CA -1.265 54.650 56.100 -0.308 0.000 1.175 187 R CB 1.118 31.287 30.300 -0.218 0.000 1.283 187 R HN 0.266 nan 8.270 nan 0.000 0.513 188 P HA 0.025 nan 4.420 nan 0.000 0.268 188 P C -0.555 176.737 177.300 -0.012 0.000 1.208 188 P CA 0.037 63.077 63.100 -0.099 0.000 0.777 188 P CB 0.657 32.224 31.700 -0.222 0.000 0.875 189 T N 1.815 116.399 114.554 0.051 0.000 2.908 189 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 189 T C 1.391 176.159 174.700 0.112 0.000 1.019 189 T CA 1.500 63.640 62.100 0.066 0.000 1.152 189 T CB -0.213 68.689 68.868 0.055 0.000 0.966 189 T HN 0.819 nan 8.240 nan 0.000 0.540 190 G N 2.459 111.310 108.800 0.085 0.000 2.279 190 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.223 190 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.223 190 G C 0.052 174.975 174.900 0.039 0.000 1.015 190 G CA -0.427 44.711 45.100 0.064 0.000 0.621 190 G HN 0.822 nan 8.290 nan 0.000 0.506 191 H N 1.401 120.423 119.070 -0.081 0.000 2.690 191 H HA 0.316 4.872 4.556 -0.000 0.000 0.314 191 H C 1.210 176.428 175.328 -0.182 0.000 1.069 191 H CA 0.352 56.326 56.048 -0.123 0.000 1.436 191 H CB 1.478 31.164 29.762 -0.128 0.000 1.462 191 H HN 0.158 nan 8.280 nan 0.000 0.511 192 K N 3.097 123.350 120.400 -0.245 0.000 2.097 192 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 192 K C -0.010 176.282 176.600 -0.514 0.000 1.050 192 K CA 1.105 57.099 56.287 -0.489 0.000 0.938 192 K CB 0.004 31.985 32.500 -0.866 0.000 0.718 192 K HN 0.427 nan 8.250 nan 0.000 0.442 193 Y N -0.310 120.022 120.300 0.053 0.000 2.562 193 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 193 Y C -2.447 173.411 175.900 -0.071 0.000 1.025 193 Y CA -3.866 54.248 58.100 0.025 0.000 1.082 193 Y CB 0.894 39.407 38.460 0.088 0.000 1.264 193 Y HN -0.090 nan 8.280 nan 0.000 0.478 194 P HA 0.236 nan 4.420 nan 0.000 0.274 194 P C -0.982 176.103 177.300 -0.359 0.000 1.237 194 P CA -0.259 62.599 63.100 -0.402 0.000 0.793 194 P CB 1.327 32.487 31.700 -0.900 0.000 0.977 195 L N 1.280 122.076 121.223 -0.712 0.000 2.289 195 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 195 L C 0.031 176.604 176.870 -0.495 0.000 1.049 195 L CA -0.768 53.630 54.840 -0.736 0.000 0.804 195 L CB 1.360 42.497 42.059 -1.537 0.000 1.195 195 L HN 0.105 nan 8.230 nan 0.000 0.428 196 V N 1.684 121.541 119.914 -0.095 0.000 2.789 196 V HA 0.306 4.426 4.120 -0.000 0.000 0.311 196 V C -0.700 175.534 176.094 0.233 0.000 1.073 196 V CA -0.618 61.796 62.300 0.190 0.000 0.921 196 V CB 2.330 34.326 31.823 0.288 0.000 1.009 196 V HN 0.648 nan 8.190 nan 0.000 0.426 197 D N 2.686 123.288 120.400 0.335 0.000 2.483 197 D HA 0.294 4.934 4.640 -0.000 0.000 0.281 197 D C 1.311 177.752 176.300 0.236 0.000 1.174 197 D CA 0.361 54.525 54.000 0.274 0.000 0.938 197 D CB 1.290 42.281 40.800 0.318 0.000 1.002 197 D HN 0.642 nan 8.370 nan 0.000 0.501 198 G N 2.420 111.329 108.800 0.181 0.000 2.732 198 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.222 198 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.222 198 G C 1.468 176.458 174.900 0.150 0.000 1.203 198 G CA 1.667 46.856 45.100 0.148 0.000 0.780 198 G HN 0.560 nan 8.290 nan 0.000 0.621 199 A N 0.133 123.027 122.820 0.124 0.000 1.873 199 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 199 A C 2.464 180.126 177.584 0.129 0.000 1.193 199 A CA 2.105 54.208 52.037 0.110 0.000 0.629 199 A CB -0.660 18.394 19.000 0.090 0.000 0.826 199 A HN 0.612 nan 8.150 nan 0.000 0.447 200 L N -0.467 120.847 121.223 0.152 0.000 2.079 200 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 200 L C 1.079 178.064 176.870 0.193 0.000 1.081 200 L CA 2.213 57.153 54.840 0.165 0.000 0.752 200 L CB -0.304 41.868 42.059 0.189 0.000 0.896 200 L HN 0.794 nan 8.230 nan 0.000 0.433 201 S N -4.613 111.225 115.700 0.229 0.000 0.000 201 S HA 0.440 4.910 4.470 -0.000 0.000 0.000 201 S C -0.052 nan 174.600 nan 0.000 0.000 201 S CA -0.105 58.253 58.200 0.264 0.000 0.000 201 S CB 1.356 64.757 63.200 0.335 0.000 0.000 201 S HN -0.078 nan 8.310 nan 0.000 0.000 202 K N -0.365 120.131 120.400 0.160 0.000 0.000 202 K HA 0.101 4.421 4.320 -0.000 0.000 0.000 202 K C 1.178 177.835 176.600 0.096 0.000 0.000 202 K CA 1.262 57.603 56.287 0.092 0.000 0.000 202 K CB -1.033 31.512 32.500 0.074 0.000 0.000 202 K HN 0.652 nan 8.250 nan 0.000 0.000 203 D N 0.475 120.935 120.400 0.101 0.000 2.117 203 D HA 0.027 4.667 4.640 -0.000 0.000 0.197 203 D C 2.055 178.419 176.300 0.106 0.000 0.987 203 D CA 1.472 55.523 54.000 0.086 0.000 0.829 203 D CB -0.616 40.233 40.800 0.083 0.000 0.961 203 D HN 0.698 nan 8.370 nan 0.000 0.460 204 A N -0.154 122.756 122.820 0.150 0.000 1.902 204 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 204 A C 2.063 179.720 177.584 0.122 0.000 1.181 204 A CA 1.669 53.821 52.037 0.190 0.000 0.623 204 A CB -0.999 18.168 19.000 0.278 0.000 0.818 204 A HN 0.522 nan 8.150 nan 0.000 0.443 205 Y N 0.558 120.749 120.300 -0.182 0.000 2.114 205 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 205 Y C 2.058 177.811 175.900 -0.246 0.000 1.143 205 Y CA 1.935 59.677 58.100 -0.596 0.000 1.135 205 Y CB -0.286 37.886 38.460 -0.479 0.000 0.980 205 Y HN 0.266 nan 8.280 nan 0.000 0.499 206 I N -0.000 120.660 120.570 0.151 0.000 2.286 206 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 206 I C 2.704 178.800 176.117 -0.035 0.000 1.115 206 I CA 1.605 62.940 61.300 0.058 0.000 1.392 206 I CB -0.488 37.522 38.000 0.016 0.000 1.065 206 I HN 0.198 nan 8.210 nan 0.000 0.418 207 R N 0.613 121.118 120.500 0.008 0.000 2.081 207 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 207 R C 2.500 178.807 176.300 0.012 0.000 1.131 207 R CA 1.897 58.001 56.100 0.006 0.000 0.960 207 R CB -0.251 30.089 30.300 0.067 0.000 0.856 207 R HN 0.194 nan 8.270 nan 0.000 0.436 208 S N -0.233 115.542 115.700 0.124 0.000 2.382 208 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 208 S C 1.692 176.380 174.600 0.146 0.000 1.027 208 S CA 1.199 59.573 58.200 0.290 0.000 0.991 208 S CB -0.404 63.114 63.200 0.530 0.000 0.823 208 S HN 0.514 nan 8.310 nan 0.000 0.469 209 F N 1.469 121.168 119.950 -0.418 0.000 2.113 209 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 209 F C 2.623 178.098 175.800 -0.542 0.000 1.103 209 F CA 1.431 58.770 58.000 -1.102 0.000 1.248 209 F CB -0.169 38.076 39.000 -1.257 0.000 0.999 209 F HN 0.332 nan 8.300 nan 0.000 0.475 210 Q N -0.259 119.430 119.800 -0.185 0.000 2.084 210 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 210 Q C 2.111 178.028 176.000 -0.139 0.000 0.978 210 Q CA 1.212 56.907 55.803 -0.179 0.000 0.844 210 Q CB -0.262 28.365 28.738 -0.185 0.000 0.898 210 Q HN 0.446 nan 8.270 nan 0.000 0.426 211 Q N 0.226 119.884 119.800 -0.237 0.000 2.079 211 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 211 Q C 2.239 178.082 176.000 -0.261 0.000 0.974 211 Q CA 1.275 56.822 55.803 -0.427 0.000 0.840 211 Q CB -0.217 27.858 28.738 -1.106 0.000 0.898 211 Q HN 0.258 nan 8.270 nan 0.000 0.430 212 S N 0.634 116.299 115.700 -0.058 0.000 2.355 212 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 212 S C 1.348 176.021 174.600 0.122 0.000 1.031 212 S CA 0.860 59.164 58.200 0.175 0.000 0.993 212 S CB -0.432 63.042 63.200 0.456 0.000 0.859 212 S HN 0.585 nan 8.310 nan 0.000 0.453 213 W N 2.998 124.210 121.300 -0.146 0.000 2.355 213 W HA -0.181 4.479 4.660 -0.000 0.000 0.309 213 W C 1.447 177.833 176.519 -0.223 0.000 1.206 213 W CA 1.320 58.423 57.345 -0.403 0.000 1.284 213 W CB -0.541 28.618 29.460 -0.503 0.000 1.145 213 W HN 0.276 nan 8.180 nan 0.000 0.502 214 N N 1.080 119.535 118.700 -0.409 0.000 2.069 214 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 214 N C 1.517 176.813 175.510 -0.357 0.000 1.031 214 N CA 2.198 54.978 53.050 -0.450 0.000 0.852 214 N CB -0.914 37.432 38.487 -0.236 0.000 1.018 214 N HN 0.238 nan 8.380 nan 0.000 0.423 215 E N 0.227 120.304 120.200 -0.204 0.000 2.077 215 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 215 E C 1.946 178.480 176.600 -0.111 0.000 0.989 215 E CA 0.913 57.245 56.400 -0.113 0.000 0.800 215 E CB -0.487 29.205 29.700 -0.013 0.000 0.746 215 E HN 0.478 nan 8.360 nan 0.000 0.452 216 Y N 0.388 120.548 120.300 -0.233 0.000 2.145 216 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 216 Y C 2.109 177.803 175.900 -0.342 0.000 1.145 216 Y CA 2.135 60.124 58.100 -0.185 0.000 1.148 216 Y CB -0.806 37.597 38.460 -0.094 0.000 0.981 216 Y HN 0.100 nan 8.280 nan 0.000 0.507 217 A N 0.570 123.079 122.820 -0.518 0.000 1.940 217 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 217 A C 2.334 179.690 177.584 -0.380 0.000 1.176 217 A CA 2.029 53.698 52.037 -0.614 0.000 0.631 217 A CB -0.815 17.562 19.000 -1.038 0.000 0.814 217 A HN 0.574 nan 8.150 nan 0.000 0.446 218 K N -0.487 119.718 120.400 -0.325 0.000 2.025 218 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 218 K C 2.229 178.717 176.600 -0.186 0.000 1.049 218 K CA 1.248 57.407 56.287 -0.213 0.000 0.933 218 K CB -0.189 32.209 32.500 -0.171 0.000 0.714 218 K HN 0.429 nan 8.250 nan 0.000 0.438 219 R N -0.210 120.167 120.500 -0.205 0.000 2.115 219 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 219 R C 2.035 178.207 176.300 -0.213 0.000 1.100 219 R CA 0.991 56.987 56.100 -0.174 0.000 0.980 219 R CB 0.080 30.294 30.300 -0.142 0.000 0.875 219 R HN 0.272 nan 8.270 nan 0.000 0.445 220 Q N -0.865 118.734 119.800 -0.335 0.000 2.384 220 Q HA 0.132 4.472 4.340 -0.000 0.000 0.207 220 Q C 0.878 176.767 176.000 -0.186 0.000 0.904 220 Q CA 0.679 56.300 55.803 -0.304 0.000 0.933 220 Q CB 1.046 29.466 28.738 -0.530 0.000 1.077 220 Q HN 0.477 nan 8.270 nan 0.000 0.522 221 G N 1.895 110.592 108.800 -0.173 0.000 2.273 221 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 221 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 221 G C -0.012 174.845 174.900 -0.072 0.000 1.047 221 G CA 0.683 45.719 45.100 -0.108 0.000 0.869 221 G HN 0.215 nan 8.290 nan 0.000 0.502 222 K N -0.603 119.754 120.400 -0.072 0.000 2.280 222 K HA 0.811 5.131 4.320 -0.000 0.000 0.234 222 K C 0.284 176.962 176.600 0.130 0.000 1.028 222 K CA -0.085 56.231 56.287 0.048 0.000 0.882 222 K CB 1.711 34.307 32.500 0.161 0.000 1.194 222 K HN 0.554 nan 8.250 nan 0.000 0.458 223 S N -0.775 115.097 115.700 0.286 0.000 2.607 223 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 223 S C 0.844 175.794 174.600 0.583 0.000 1.148 223 S CA -0.890 57.566 58.200 0.426 0.000 0.833 223 S CB 0.636 63.969 63.200 0.222 0.000 1.130 223 S HN 0.560 nan 8.310 nan 0.000 0.470 224 L N 0.883 122.426 121.223 0.534 0.000 2.129 224 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 224 L C 2.935 179.985 176.870 0.301 0.000 1.087 224 L CA 1.788 56.826 54.840 0.331 0.000 0.757 224 L CB -0.962 41.103 42.059 0.009 0.000 0.896 224 L HN 0.960 nan 8.230 nan 0.000 0.434 225 A N -0.524 122.414 122.820 0.197 0.000 2.070 225 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 225 A C 1.743 179.379 177.584 0.087 0.000 1.159 225 A CA 1.656 53.764 52.037 0.119 0.000 0.656 225 A CB -0.377 18.672 19.000 0.082 0.000 0.800 225 A HN 0.405 nan 8.150 nan 0.000 0.453 226 D N -1.434 119.001 120.400 0.059 0.000 2.355 226 D HA 0.101 4.741 4.640 -0.000 0.000 0.218 226 D C -0.554 175.579 176.300 -0.277 0.000 1.004 226 D CA 0.399 54.319 54.000 -0.132 0.000 0.880 226 D CB 0.013 40.671 40.800 -0.236 0.000 0.911 226 D HN 0.419 nan 8.370 nan 0.000 0.528 227 F N 0.061 120.085 119.950 0.124 0.000 2.436 227 F HA 0.398 4.925 4.527 -0.000 0.000 0.340 227 F C 1.309 177.144 175.800 0.058 0.000 1.113 227 F CA -0.922 57.140 58.000 0.102 0.000 1.022 227 F CB 1.738 40.807 39.000 0.115 0.000 1.128 227 F HN -0.232 nan 8.300 nan 0.000 0.466 228 A N 1.845 124.795 122.820 0.217 0.000 2.014 228 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 228 A C 0.804 178.460 177.584 0.121 0.000 1.163 228 A CA 1.326 53.439 52.037 0.127 0.000 0.652 228 A CB -0.113 18.939 19.000 0.086 0.000 0.808 228 A HN 0.585 nan 8.150 nan 0.000 0.449 229 S N -2.379 113.413 115.700 0.154 0.000 2.586 229 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 229 S C -1.583 173.038 174.600 0.036 0.000 1.131 229 S CA -0.744 57.503 58.200 0.079 0.000 0.848 229 S CB 0.287 63.503 63.200 0.025 0.000 1.091 229 S HN 0.283 nan 8.310 nan 0.000 0.453 230 L N 1.832 123.057 121.223 0.003 0.000 2.334 230 L HA 0.788 5.128 4.340 -0.000 0.000 0.270 230 L C -0.515 176.313 176.870 -0.071 0.000 1.018 230 L CA -0.863 53.961 54.840 -0.027 0.000 0.811 230 L CB 1.852 43.978 42.059 0.112 0.000 1.271 230 L HN 0.757 nan 8.230 nan 0.000 0.443 231 C N 2.999 122.224 119.300 -0.126 0.000 2.516 231 C HA 0.729 5.189 4.460 -0.000 0.000 0.338 231 C C -0.706 174.176 174.990 -0.180 0.000 1.132 231 C CA -0.688 58.166 59.018 -0.273 0.000 1.310 231 C CB 0.240 27.823 27.740 -0.263 0.000 1.898 231 C HN 0.630 nan 8.230 nan 0.000 0.452 232 F N 2.404 122.330 119.950 -0.042 0.000 2.650 232 F HA 0.623 5.150 4.527 -0.000 0.000 0.320 232 F C -0.212 175.595 175.800 0.012 0.000 1.091 232 F CA -1.206 56.772 58.000 -0.038 0.000 0.962 232 F CB 0.260 39.282 39.000 0.036 0.000 1.363 232 F HN 0.703 nan 8.300 nan 0.000 0.482 233 H N 0.463 119.659 119.070 0.210 0.000 3.034 233 H HA 0.443 4.999 4.556 -0.000 0.000 0.324 233 H C -1.146 174.355 175.328 0.287 0.000 1.015 233 H CA -0.060 56.082 56.048 0.157 0.000 1.429 233 H CB 0.645 30.505 29.762 0.164 0.000 1.429 233 H HN 0.539 nan 8.280 nan 0.000 0.585 234 V N 9.548 129.184 119.914 -0.464 0.000 2.284 234 V HA 0.168 4.288 4.120 -0.000 0.000 0.274 234 V C -1.538 174.290 176.094 -0.444 0.000 1.023 234 V CA -1.089 60.987 62.300 -0.374 0.000 0.808 234 V CB 1.267 32.958 31.823 -0.219 0.000 1.035 234 V HN 0.872 nan 8.190 nan 0.000 0.445 235 P HA 0.019 nan 4.420 nan 0.000 0.220 235 P C -0.067 177.350 177.300 0.196 0.000 1.152 235 P CA 1.077 64.163 63.100 -0.022 0.000 0.812 235 P CB 0.264 32.039 31.700 0.125 0.000 0.792 236 F N -4.048 115.830 119.950 -0.120 0.000 2.669 236 F HA 0.349 4.876 4.527 -0.000 0.000 0.315 236 F C 1.055 176.814 175.800 -0.070 0.000 1.109 236 F CA -0.658 57.280 58.000 -0.104 0.000 1.028 236 F CB -0.721 38.218 39.000 -0.102 0.000 1.287 236 F HN -0.319 nan 8.300 nan 0.000 0.452 237 T N -1.541 113.019 114.554 0.010 0.000 2.760 237 T HA -0.290 4.060 4.350 -0.000 0.000 0.269 237 T C 1.622 176.363 174.700 0.068 0.000 1.047 237 T CA 2.202 64.304 62.100 0.004 0.000 1.139 237 T CB -0.209 68.629 68.868 -0.050 0.000 0.855 237 T HN 0.734 nan 8.240 nan 0.000 0.471 238 K N 0.694 121.142 120.400 0.080 0.000 2.057 238 K HA 0.071 4.391 4.320 -0.000 0.000 0.206 238 K C 2.304 178.806 176.600 -0.164 0.000 1.050 238 K CA 1.508 57.840 56.287 0.075 0.000 0.935 238 K CB -0.664 32.006 32.500 0.283 0.000 0.715 238 K HN 0.386 nan 8.250 nan 0.000 0.439 239 M N -0.048 119.132 119.600 -0.700 0.000 2.106 239 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 239 M C 1.832 177.833 176.300 -0.498 0.000 1.068 239 M CA 2.275 57.041 55.300 -0.889 0.000 1.100 239 M CB -0.886 30.686 32.600 -1.713 0.000 1.351 239 M HN 0.223 nan 8.290 nan 0.000 0.404 240 G N -0.785 107.885 108.800 -0.216 0.000 2.408 240 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 240 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 240 G C 1.545 176.385 174.900 -0.099 0.000 1.150 240 G CA 1.150 46.405 45.100 0.257 0.000 0.776 240 G HN 0.465 nan 8.290 nan 0.000 0.542 241 K N 1.150 121.418 120.400 -0.220 0.000 2.032 241 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 241 K C 2.718 179.181 176.600 -0.228 0.000 1.048 241 K CA 2.252 58.359 56.287 -0.300 0.000 0.927 241 K CB -0.539 31.928 32.500 -0.055 0.000 0.712 241 K HN 0.272 nan 8.250 nan 0.000 0.441 242 K N 0.314 120.605 120.400 -0.182 0.000 2.026 242 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 242 K C 2.354 178.824 176.600 -0.216 0.000 1.048 242 K CA 1.819 58.005 56.287 -0.168 0.000 0.929 242 K CB -1.454 30.962 32.500 -0.140 0.000 0.713 242 K HN 0.421 nan 8.250 nan 0.000 0.439 243 A N 0.787 123.463 122.820 -0.239 0.000 1.865 243 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 243 A C 2.430 179.714 177.584 -0.499 0.000 1.191 243 A CA 1.909 53.786 52.037 -0.268 0.000 0.623 243 A CB -0.584 18.393 19.000 -0.038 0.000 0.826 243 A HN 0.636 nan 8.150 nan 0.000 0.444 244 L N -0.118 120.813 121.223 -0.487 0.000 2.042 244 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 244 L C 2.136 178.783 176.870 -0.372 0.000 1.076 244 L CA 2.438 57.010 54.840 -0.447 0.000 0.749 244 L CB -0.716 41.198 42.059 -0.241 0.000 0.893 244 L HN 0.383 nan 8.230 nan 0.000 0.432 245 E N -0.248 119.782 120.200 -0.283 0.000 2.204 245 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 245 E C 2.343 178.806 176.600 -0.228 0.000 0.990 245 E CA 1.272 57.544 56.400 -0.215 0.000 0.821 245 E CB -0.425 29.180 29.700 -0.157 0.000 0.750 245 E HN 0.769 nan 8.360 nan 0.000 0.477 246 S N 0.478 116.012 115.700 -0.278 0.000 2.481 246 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 246 S C 2.033 176.454 174.600 -0.299 0.000 0.996 246 S CA 0.969 59.013 58.200 -0.260 0.000 0.942 246 S CB -0.433 62.610 63.200 -0.262 0.000 0.768 246 S HN 0.459 nan 8.310 nan 0.000 0.520 247 I N -1.068 119.259 120.570 -0.406 0.000 4.032 247 I HA 0.385 4.555 4.170 -0.000 0.000 0.313 247 I C 1.844 177.771 176.117 -0.317 0.000 1.272 247 I CA -0.233 60.822 61.300 -0.408 0.000 1.307 247 I CB -0.178 37.408 38.000 -0.691 0.000 1.155 247 I HN 0.265 nan 8.210 nan 0.000 0.431 248 I N 0.217 120.608 120.570 -0.298 0.000 3.564 248 I HA 0.176 4.346 4.170 -0.000 0.000 0.294 248 I C 1.452 177.489 176.117 -0.134 0.000 1.289 248 I CA 0.844 62.022 61.300 -0.204 0.000 1.325 248 I CB -1.153 36.739 38.000 -0.180 0.000 1.039 248 I HN 0.198 nan 8.210 nan 0.000 0.474 249 D N 2.019 122.336 120.400 -0.138 0.000 2.644 249 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 249 D C 0.966 177.223 176.300 -0.071 0.000 1.254 249 D CA 0.777 54.718 54.000 -0.098 0.000 0.884 249 D CB -1.104 39.635 40.800 -0.102 0.000 1.034 249 D HN 0.771 nan 8.370 nan 0.000 0.473 250 N N -1.683 116.981 118.700 -0.061 0.000 1.975 250 N HA 0.552 5.292 4.740 -0.000 0.000 0.220 250 N C 0.442 175.942 175.510 -0.017 0.000 1.413 250 N CA 0.495 53.525 53.050 -0.034 0.000 0.722 250 N CB 0.060 38.532 38.487 -0.026 0.000 1.151 250 N HN 0.869 nan 8.380 nan 0.000 0.557 251 A N -0.040 122.764 122.820 -0.027 0.000 2.294 251 A HA 0.647 4.967 4.320 -0.000 0.000 0.330 251 A C 0.026 177.606 177.584 -0.006 0.000 1.133 251 A CA 0.033 52.065 52.037 -0.008 0.000 0.836 251 A CB 0.296 19.285 19.000 -0.019 0.000 1.190 251 A HN 0.312 nan 8.150 nan 0.000 0.492 252 D N -0.484 119.920 120.400 0.006 0.000 2.406 252 D HA 0.350 4.989 4.640 -0.000 0.000 0.234 252 D C 1.715 178.015 176.300 0.000 0.000 1.196 252 D CA 0.765 54.768 54.000 0.005 0.000 0.881 252 D CB 0.829 41.637 40.800 0.013 0.000 1.205 252 D HN 0.869 nan 8.370 nan 0.000 0.453 253 E N -0.410 119.790 120.200 -0.001 0.000 2.153 253 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 253 E C 2.153 178.754 176.600 0.002 0.000 0.988 253 E CA 1.880 58.279 56.400 -0.002 0.000 0.811 253 E CB -1.136 28.563 29.700 -0.002 0.000 0.746 253 E HN 0.532 nan 8.360 nan 0.000 0.466 254 T N 0.383 114.942 114.554 0.008 0.000 2.777 254 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 254 T C 2.270 176.980 174.700 0.017 0.000 1.040 254 T CA 1.681 63.789 62.100 0.013 0.000 1.141 254 T CB -0.396 68.482 68.868 0.016 0.000 0.868 254 T HN 0.539 nan 8.240 nan 0.000 0.444 255 T N 2.263 116.828 114.554 0.018 0.000 2.821 255 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 255 T C 2.146 176.852 174.700 0.009 0.000 1.046 255 T CA 0.936 63.050 62.100 0.023 0.000 1.139 255 T CB -0.216 68.670 68.868 0.029 0.000 0.871 255 T HN 0.466 nan 8.240 nan 0.000 0.454 256 Q N 0.584 120.381 119.800 -0.005 0.000 2.079 256 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 256 Q C 2.399 178.395 176.000 -0.006 0.000 0.974 256 Q CA 1.213 57.006 55.803 -0.018 0.000 0.840 256 Q CB -0.113 28.610 28.738 -0.025 0.000 0.898 256 Q HN 0.611 nan 8.270 nan 0.000 0.430 257 E N 1.060 121.262 120.200 0.003 0.000 2.072 257 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 257 E C 2.108 178.718 176.600 0.016 0.000 0.985 257 E CA 0.646 57.051 56.400 0.008 0.000 0.801 257 E CB 0.083 29.789 29.700 0.009 0.000 0.750 257 E HN 0.151 nan 8.360 nan 0.000 0.452 258 R N 0.362 120.875 120.500 0.021 0.000 2.070 258 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 258 R C 2.516 178.837 176.300 0.035 0.000 1.137 258 R CA 1.459 57.577 56.100 0.029 0.000 0.945 258 R CB -0.248 30.075 30.300 0.038 0.000 0.845 258 R HN 0.240 nan 8.270 nan 0.000 0.430 259 L N -0.024 121.219 121.223 0.032 0.000 2.093 259 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 259 L C 2.717 179.620 176.870 0.056 0.000 1.085 259 L CA 1.282 56.145 54.840 0.038 0.000 0.755 259 L CB -0.414 41.651 42.059 0.009 0.000 0.904 259 L HN 0.243 nan 8.230 nan 0.000 0.435 260 R N -0.567 119.956 120.500 0.040 0.000 2.075 260 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 260 R C 2.678 179.030 176.300 0.086 0.000 1.126 260 R CA 1.540 57.678 56.100 0.064 0.000 0.963 260 R CB -0.350 29.967 30.300 0.029 0.000 0.858 260 R HN 0.197 nan 8.270 nan 0.000 0.435 261 S N -0.242 115.486 115.700 0.047 0.000 2.368 261 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 261 S C 2.060 176.667 174.600 0.012 0.000 1.030 261 S CA 1.491 59.706 58.200 0.026 0.000 0.999 261 S CB -0.407 62.803 63.200 0.017 0.000 0.844 261 S HN 0.529 nan 8.310 nan 0.000 0.459 262 G N -0.534 108.279 108.800 0.022 0.000 2.422 262 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 262 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 262 G C 1.304 176.181 174.900 -0.038 0.000 1.146 262 G CA 0.980 46.076 45.100 -0.007 0.000 0.769 262 G HN 0.621 nan 8.290 nan 0.000 0.547 263 Y N 1.576 121.810 120.300 -0.111 0.000 2.181 263 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 263 Y C 2.739 178.540 175.900 -0.166 0.000 1.146 263 Y CA 1.789 59.786 58.100 -0.173 0.000 1.164 263 Y CB 0.042 38.434 38.460 -0.114 0.000 0.982 263 Y HN 0.167 nan 8.280 nan 0.000 0.515 264 E N 0.182 120.273 120.200 -0.182 0.000 2.110 264 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 264 E C 1.792 178.233 176.600 -0.264 0.000 0.988 264 E CA 1.407 57.667 56.400 -0.232 0.000 0.804 264 E CB -0.324 29.327 29.700 -0.082 0.000 0.745 264 E HN 0.611 nan 8.360 nan 0.000 0.458 265 D N 0.514 120.788 120.400 -0.210 0.000 2.149 265 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 265 D C 1.828 177.944 176.300 -0.307 0.000 0.972 265 D CA 1.230 55.104 54.000 -0.210 0.000 0.835 265 D CB -0.117 40.598 40.800 -0.142 0.000 0.966 265 D HN 0.125 nan 8.370 nan 0.000 0.476 266 A N 0.813 123.421 122.820 -0.354 0.000 1.972 266 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 266 A C 2.192 179.486 177.584 -0.483 0.000 1.169 266 A CA 1.571 53.362 52.037 -0.410 0.000 0.635 266 A CB -0.348 18.400 19.000 -0.419 0.000 0.810 266 A HN 0.247 nan 8.150 nan 0.000 0.446 267 V N -3.674 115.893 119.914 -0.578 0.000 3.542 267 V HA 0.067 4.187 4.120 -0.000 0.000 0.296 267 V C 1.209 177.103 176.094 -0.334 0.000 1.364 267 V CA 1.009 63.010 62.300 -0.498 0.000 1.118 267 V CB -0.744 30.691 31.823 -0.647 0.000 0.972 267 V HN 0.442 nan 8.190 nan 0.000 0.430 268 D N 0.330 120.553 120.400 -0.294 0.000 2.103 268 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 268 D C 1.941 178.282 176.300 0.070 0.000 0.997 268 D CA 2.508 56.428 54.000 -0.134 0.000 0.833 268 D CB -0.380 40.328 40.800 -0.153 0.000 0.961 268 D HN 0.651 nan 8.370 nan 0.000 0.447 269 Y N 0.928 121.184 120.300 -0.073 0.000 2.242 269 Y HA 0.017 4.567 4.550 -0.000 0.000 0.291 269 Y C 2.395 178.224 175.900 -0.117 0.000 1.137 269 Y CA 1.264 59.337 58.100 -0.046 0.000 1.181 269 Y CB -1.419 36.907 38.460 -0.224 0.000 0.989 269 Y HN 0.224 nan 8.280 nan 0.000 0.527 270 N N 0.068 118.735 118.700 -0.055 0.000 2.205 270 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 270 N C 1.725 177.132 175.510 -0.173 0.000 1.015 270 N CA 1.091 54.061 53.050 -0.133 0.000 0.862 270 N CB -0.325 38.052 38.487 -0.182 0.000 0.986 270 N HN 0.268 nan 8.380 nan 0.000 0.429 271 R N -0.531 119.797 120.500 -0.286 0.000 2.159 271 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 271 R C 0.616 176.576 176.300 -0.565 0.000 1.131 271 R CA 1.070 56.883 56.100 -0.477 0.000 0.982 271 R CB -0.182 29.681 30.300 -0.728 0.000 0.868 271 R HN 0.423 nan 8.270 nan 0.000 0.453 272 Y N -1.468 118.781 120.300 -0.084 0.000 2.524 272 Y HA 0.141 4.691 4.550 -0.000 0.000 0.266 272 Y C 1.363 177.186 175.900 -0.129 0.000 1.180 272 Y CA -0.244 57.778 58.100 -0.130 0.000 1.244 272 Y CB 0.728 39.098 38.460 -0.150 0.000 1.125 272 Y HN -0.198 nan 8.280 nan 0.000 0.524 273 V N -2.152 117.751 119.914 -0.018 0.000 3.102 273 V HA 0.649 4.769 4.120 -0.000 0.000 0.225 273 V C 1.057 177.125 176.094 -0.043 0.000 1.301 273 V CA 0.531 62.817 62.300 -0.024 0.000 1.308 273 V CB 0.359 32.158 31.823 -0.041 0.000 1.129 273 V HN 0.354 nan 8.190 nan 0.000 0.502 274 G N 1.089 109.851 108.800 -0.064 0.000 2.422 274 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.607 274 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.607 274 G C -0.911 173.961 174.900 -0.046 0.000 1.270 274 G CA -0.122 44.945 45.100 -0.055 0.000 0.992 274 G HN 0.406 nan 8.290 nan 0.000 0.499 275 N N 0.553 119.240 118.700 -0.022 0.000 2.470 275 N HA 0.422 5.162 4.740 -0.000 0.000 0.268 275 N C 1.120 176.562 175.510 -0.114 0.000 1.136 275 N CA 0.022 53.062 53.050 -0.016 0.000 0.961 275 N CB 0.378 38.916 38.487 0.086 0.000 1.067 275 N HN 1.075 nan 8.380 nan 0.000 0.468 276 I N 1.295 121.832 120.570 -0.054 0.000 3.569 276 I HA 0.233 4.403 4.170 -0.000 0.000 0.334 276 I C -0.177 175.989 176.117 0.083 0.000 1.570 276 I CA -0.646 60.613 61.300 -0.067 0.000 1.082 276 I CB -0.306 37.696 38.000 0.004 0.000 1.323 276 I HN 0.217 nan 8.210 nan 0.000 0.489 277 Y N 1.349 121.755 120.300 0.177 0.000 2.796 277 Y HA -0.481 4.069 4.550 -0.000 0.000 0.472 277 Y C 2.632 178.641 175.900 0.182 0.000 1.126 277 Y CA 2.242 60.457 58.100 0.192 0.000 2.780 277 Y CB -1.979 36.556 38.460 0.126 0.000 1.152 277 Y HN 0.515 nan 8.280 nan 0.000 0.616 278 T N -1.798 112.951 114.554 0.326 0.000 2.849 278 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 278 T C 1.823 176.675 174.700 0.254 0.000 1.066 278 T CA 1.739 63.964 62.100 0.208 0.000 1.130 278 T CB -1.017 67.930 68.868 0.133 0.000 0.864 278 T HN 0.807 nan 8.240 nan 0.000 0.481 279 G N 0.194 109.136 108.800 0.237 0.000 2.939 279 G HA2 0.128 4.088 3.960 -0.000 0.000 0.210 279 G HA3 0.128 4.088 3.960 -0.000 0.000 0.210 279 G C 1.643 176.649 174.900 0.176 0.000 1.160 279 G CA 0.386 45.623 45.100 0.229 0.000 0.770 279 G HN 0.522 nan 8.290 nan 0.000 0.543 280 S N 0.716 116.519 115.700 0.172 0.000 2.359 280 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 280 S C 2.174 176.755 174.600 -0.031 0.000 1.035 280 S CA 1.340 59.578 58.200 0.064 0.000 1.018 280 S CB -0.305 62.937 63.200 0.070 0.000 0.876 280 S HN 0.321 nan 8.310 nan 0.000 0.448 281 L N 0.795 122.002 121.223 -0.028 0.000 2.042 281 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 281 L C 1.858 178.445 176.870 -0.471 0.000 1.076 281 L CA 1.841 56.505 54.840 -0.294 0.000 0.749 281 L CB -0.954 40.825 42.059 -0.468 0.000 0.893 281 L HN 0.279 nan 8.230 nan 0.000 0.432 282 Y N -1.353 118.950 120.300 0.005 0.000 2.439 282 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 282 Y C 2.196 178.064 175.900 -0.053 0.000 1.130 282 Y CA 0.999 59.094 58.100 -0.009 0.000 1.254 282 Y CB -0.504 37.969 38.460 0.021 0.000 1.000 282 Y HN 0.269 nan 8.280 nan 0.000 0.554 283 L N -0.826 120.380 121.223 -0.028 0.000 2.072 283 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 283 L C 2.460 179.215 176.870 -0.192 0.000 1.079 283 L CA 1.896 56.633 54.840 -0.172 0.000 0.752 283 L CB -1.143 40.774 42.059 -0.236 0.000 0.906 283 L HN 0.138 nan 8.230 nan 0.000 0.436 284 S N -0.889 114.689 115.700 -0.203 0.000 2.382 284 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 284 S C 2.029 176.488 174.600 -0.235 0.000 1.027 284 S CA 1.444 59.489 58.200 -0.259 0.000 0.991 284 S CB -0.537 62.483 63.200 -0.300 0.000 0.823 284 S HN 0.467 nan 8.310 nan 0.000 0.469 285 L N 1.662 122.777 121.223 -0.179 0.000 2.046 285 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 285 L C 2.011 178.848 176.870 -0.055 0.000 1.077 285 L CA 1.698 56.470 54.840 -0.114 0.000 0.747 285 L CB -0.684 41.351 42.059 -0.040 0.000 0.896 285 L HN 0.412 nan 8.230 nan 0.000 0.432 286 I N -1.262 119.298 120.570 -0.017 0.000 2.226 286 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 286 I C 2.663 178.750 176.117 -0.049 0.000 1.100 286 I CA 1.477 62.812 61.300 0.058 0.000 1.374 286 I CB -0.560 37.502 38.000 0.105 0.000 1.057 286 I HN 0.342 nan 8.210 nan 0.000 0.413 287 S N 1.001 116.542 115.700 -0.266 0.000 2.359 287 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 287 S C 2.013 176.363 174.600 -0.418 0.000 1.035 287 S CA 1.509 59.288 58.200 -0.701 0.000 1.018 287 S CB -0.349 62.438 63.200 -0.689 0.000 0.876 287 S HN 0.332 nan 8.310 nan 0.000 0.448 288 L N 1.792 122.857 121.223 -0.263 0.000 1.994 288 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 288 L C 2.126 178.951 176.870 -0.075 0.000 1.071 288 L CA 1.811 56.546 54.840 -0.175 0.000 0.745 288 L CB -0.823 41.141 42.059 -0.158 0.000 0.892 288 L HN 0.403 nan 8.230 nan 0.000 0.431 289 L N -0.799 120.414 121.223 -0.016 0.000 2.131 289 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 289 L C 2.432 179.411 176.870 0.182 0.000 1.092 289 L CA 1.498 56.409 54.840 0.118 0.000 0.759 289 L CB -0.572 41.585 42.059 0.163 0.000 0.903 289 L HN 0.414 nan 8.230 nan 0.000 0.435 290 E N -0.543 119.713 120.200 0.094 0.000 2.140 290 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 290 E C 1.594 178.217 176.600 0.038 0.000 0.973 290 E CA 0.372 56.838 56.400 0.110 0.000 0.829 290 E CB 0.071 29.895 29.700 0.206 0.000 0.781 290 E HN 0.465 nan 8.360 nan 0.000 0.466 291 N N 0.772 119.435 118.700 -0.061 0.000 2.415 291 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 291 N C 0.576 176.068 175.510 -0.030 0.000 1.042 291 N CA 0.331 53.342 53.050 -0.065 0.000 0.902 291 N CB 0.424 38.816 38.487 -0.159 0.000 0.986 291 N HN 0.018 nan 8.380 nan 0.000 0.447 292 R N 0.248 120.741 120.500 -0.012 0.000 2.758 292 R HA 0.203 4.543 4.340 -0.000 0.000 0.265 292 R C -1.055 175.285 176.300 0.067 0.000 1.016 292 R CA -0.296 55.813 56.100 0.014 0.000 1.040 292 R CB 1.121 31.420 30.300 -0.002 0.000 1.152 292 R HN -0.222 nan 8.270 nan 0.000 0.503 293 D N 2.970 123.412 120.400 0.070 0.000 2.930 293 D HA 0.230 4.870 4.640 -0.000 0.000 0.304 293 D C -0.086 176.293 176.300 0.132 0.000 1.298 293 D CA -0.305 53.755 54.000 0.100 0.000 0.949 293 D CB 0.214 41.048 40.800 0.057 0.000 1.013 293 D HN 0.312 nan 8.370 nan 0.000 0.510 294 L N 1.078 122.406 121.223 0.174 0.000 2.461 294 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 294 L C 0.981 177.979 176.870 0.213 0.000 1.197 294 L CA -0.212 54.711 54.840 0.138 0.000 0.836 294 L CB 0.509 42.601 42.059 0.055 0.000 1.105 294 L HN 0.167 nan 8.230 nan 0.000 0.477 295 Q N 1.725 121.609 119.800 0.140 0.000 2.230 295 Q HA 0.440 4.780 4.340 -0.000 0.000 0.248 295 Q C -0.084 176.001 176.000 0.142 0.000 0.915 295 Q CA -0.584 55.312 55.803 0.155 0.000 0.900 295 Q CB 1.610 30.406 28.738 0.096 0.000 1.229 295 Q HN 0.690 nan 8.270 nan 0.000 0.439 296 A N 0.535 123.466 122.820 0.184 0.000 2.561 296 A HA 0.388 4.708 4.320 -0.000 0.000 0.234 296 A C 1.245 178.876 177.584 0.078 0.000 1.055 296 A CA 1.026 53.149 52.037 0.144 0.000 0.756 296 A CB -0.474 18.623 19.000 0.163 0.000 0.986 296 A HN 1.041 nan 8.150 nan 0.000 0.505 297 G N 0.898 109.729 108.800 0.051 0.000 2.253 297 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.251 297 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.251 297 G C 0.137 175.055 174.900 0.031 0.000 0.998 297 G CA 0.502 45.626 45.100 0.040 0.000 0.621 297 G HN 0.901 nan 8.290 nan 0.000 0.524 298 E N 1.088 121.304 120.200 0.027 0.000 2.366 298 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 298 E C -0.112 176.506 176.600 0.030 0.000 1.051 298 E CA 0.286 56.702 56.400 0.027 0.000 0.884 298 E CB 0.705 30.424 29.700 0.032 0.000 1.006 298 E HN 0.185 nan 8.360 nan 0.000 0.417 299 T N 2.591 117.177 114.554 0.053 0.000 2.867 299 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 299 T C 0.124 174.961 174.700 0.228 0.000 1.000 299 T CA -0.498 61.668 62.100 0.109 0.000 1.042 299 T CB 0.586 69.491 68.868 0.061 0.000 0.973 299 T HN 0.252 nan 8.240 nan 0.000 0.465 300 I N 1.404 122.114 120.570 0.234 0.000 2.530 300 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 300 I C 0.669 176.879 176.117 0.156 0.000 1.011 300 I CA -0.994 60.418 61.300 0.186 0.000 1.107 300 I CB 1.974 39.980 38.000 0.009 0.000 1.285 300 I HN 0.696 nan 8.210 nan 0.000 0.436 301 G N 5.862 114.571 108.800 -0.152 0.000 2.372 301 G HA2 0.696 4.656 3.960 -0.000 0.000 0.323 301 G HA3 0.696 4.656 3.960 -0.000 0.000 0.323 301 G C -1.153 173.290 174.900 -0.762 0.000 1.152 301 G CA -0.310 44.356 45.100 -0.724 0.000 0.906 301 G HN 0.299 nan 8.290 nan 0.000 0.460 302 L N 1.695 122.228 121.223 -1.151 0.000 2.365 302 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 302 L C -0.874 175.450 176.870 -0.910 0.000 1.000 302 L CA -0.756 53.514 54.840 -0.950 0.000 0.819 302 L CB 2.175 43.571 42.059 -1.106 0.000 1.284 302 L HN 0.494 nan 8.230 nan 0.000 0.418 303 F N 2.159 121.763 119.950 -0.578 0.000 2.477 303 F HA 0.675 5.202 4.527 -0.000 0.000 0.335 303 F C -0.068 175.595 175.800 -0.227 0.000 1.130 303 F CA -0.396 57.342 58.000 -0.436 0.000 0.948 303 F CB 1.763 40.279 39.000 -0.807 0.000 1.154 303 F HN 0.407 nan 8.300 nan 0.000 0.439 304 S N 6.017 121.257 115.700 -0.766 0.000 2.475 304 S HA 0.609 5.079 4.470 -0.000 0.000 0.298 304 S C -1.711 172.414 174.600 -0.791 0.000 1.119 304 S CA -0.268 57.647 58.200 -0.475 0.000 1.085 304 S CB 0.684 63.895 63.200 0.019 0.000 1.028 304 S HN 0.649 nan 8.310 nan 0.000 0.489 305 Y N 2.027 121.932 120.300 -0.658 0.000 2.524 305 Y HA 0.665 5.215 4.550 -0.000 0.000 0.347 305 Y C -0.253 175.421 175.900 -0.376 0.000 1.005 305 Y CA -0.476 57.266 58.100 -0.596 0.000 1.025 305 Y CB 1.923 40.051 38.460 -0.554 0.000 1.275 305 Y HN 0.803 nan 8.280 nan 0.000 0.460 306 G N 2.696 110.800 108.800 -1.161 0.000 2.732 306 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 306 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 306 G C -1.427 172.847 174.900 -1.043 0.000 1.456 306 G CA -0.810 43.809 45.100 -0.801 0.000 1.050 306 G HN 0.667 nan 8.290 nan 0.000 0.525 307 S N -0.284 115.053 115.700 -0.606 0.000 2.573 307 S HA 0.523 4.993 4.470 -0.000 0.000 0.277 307 S C 1.479 175.984 174.600 -0.158 0.000 1.346 307 S CA 1.273 59.337 58.200 -0.227 0.000 1.034 307 S CB 1.234 64.496 63.200 0.102 0.000 0.879 307 S HN 2.018 nan 8.310 nan 0.000 0.528 308 G N 0.746 109.488 108.800 -0.098 0.000 2.541 308 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.201 308 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.201 308 G C 0.001 174.755 174.900 -0.244 0.000 1.026 308 G CA 0.121 45.105 45.100 -0.193 0.000 0.687 308 G HN 1.469 nan 8.290 nan 0.000 0.492 309 S N -1.055 114.521 115.700 -0.208 0.000 2.579 309 S HA 0.840 5.310 4.470 -0.000 0.000 0.272 309 S C -1.202 173.211 174.600 -0.312 0.000 1.141 309 S CA -0.162 57.884 58.200 -0.256 0.000 0.843 309 S CB 2.902 66.044 63.200 -0.096 0.000 1.122 309 S HN 1.294 nan 8.310 nan 0.000 0.468 310 V N 0.646 120.272 119.914 -0.480 0.000 2.760 310 V HA 0.857 4.977 4.120 -0.000 0.000 0.309 310 V C 0.390 176.123 176.094 -0.601 0.000 1.077 310 V CA -0.085 61.890 62.300 -0.542 0.000 0.910 310 V CB 1.763 33.125 31.823 -0.769 0.000 1.008 310 V HN 1.338 nan 8.190 nan 0.000 0.424 311 G N 2.213 110.845 108.800 -0.280 0.000 2.519 311 G HA2 0.781 4.741 3.960 -0.000 0.000 0.307 311 G HA3 0.781 4.741 3.960 -0.000 0.000 0.307 311 G C -1.553 173.344 174.900 -0.004 0.000 1.266 311 G CA -0.436 44.604 45.100 -0.100 0.000 0.970 311 G HN 0.695 nan 8.290 nan 0.000 0.481 312 E N 0.329 120.544 120.200 0.024 0.000 2.304 312 E HA 0.485 4.835 4.350 -0.000 0.000 0.277 312 E C -2.079 174.755 176.600 0.389 0.000 0.898 312 E CA -0.723 55.846 56.400 0.282 0.000 0.764 312 E CB 2.238 32.165 29.700 0.377 0.000 1.216 312 E HN 0.286 nan 8.360 nan 0.000 0.419 313 F N 5.731 125.900 119.950 0.364 0.000 2.482 313 F HA 0.579 5.106 4.527 -0.000 0.000 0.331 313 F C -1.450 174.507 175.800 0.262 0.000 1.115 313 F CA -0.276 57.880 58.000 0.259 0.000 0.955 313 F CB 0.808 39.948 39.000 0.232 0.000 1.136 313 F HN 0.490 nan 8.300 nan 0.000 0.452 314 Y N 1.798 121.879 120.300 -0.364 0.000 2.689 314 Y HA 0.774 5.324 4.550 -0.000 0.000 0.333 314 Y C -1.335 174.438 175.900 -0.211 0.000 1.190 314 Y CA -1.175 56.894 58.100 -0.052 0.000 1.063 314 Y CB 0.895 39.401 38.460 0.075 0.000 1.294 314 Y HN 0.549 nan 8.280 nan 0.000 0.466 315 S N 1.095 116.977 115.700 0.303 0.000 2.632 315 S HA 0.995 5.465 4.470 -0.000 0.000 0.289 315 S C -1.145 173.641 174.600 0.309 0.000 1.115 315 S CA -0.223 58.127 58.200 0.249 0.000 0.889 315 S CB 1.794 65.320 63.200 0.543 0.000 1.116 315 S HN 1.723 nan 8.310 nan 0.000 0.486 316 A N 0.958 123.905 122.820 0.211 0.000 2.539 316 A HA 0.828 5.148 4.320 -0.000 0.000 0.296 316 A C -0.595 177.060 177.584 0.119 0.000 1.073 316 A CA -0.812 51.330 52.037 0.174 0.000 0.700 316 A CB 1.580 20.677 19.000 0.161 0.000 1.296 316 A HN 0.836 nan 8.150 nan 0.000 0.405 317 T N 1.894 116.499 114.554 0.085 0.000 2.807 317 T HA 0.520 4.870 4.350 -0.000 0.000 0.279 317 T C -0.148 174.552 174.700 0.001 0.000 0.993 317 T CA -0.297 61.832 62.100 0.048 0.000 0.970 317 T CB 0.813 69.715 68.868 0.057 0.000 0.950 317 T HN 0.484 nan 8.240 nan 0.000 0.441 318 L N 3.048 124.241 121.223 -0.051 0.000 2.455 318 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 318 L C 0.182 177.037 176.870 -0.024 0.000 1.174 318 L CA -0.447 54.309 54.840 -0.140 0.000 0.869 318 L CB 0.440 42.326 42.059 -0.289 0.000 1.130 318 L HN 0.355 nan 8.230 nan 0.000 0.474 319 V N 1.992 121.917 119.914 0.019 0.000 2.686 319 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 319 V C 0.773 176.982 176.094 0.191 0.000 1.057 319 V CA -0.653 61.703 62.300 0.094 0.000 1.012 319 V CB 1.302 33.173 31.823 0.080 0.000 1.006 319 V HN 0.883 nan 8.190 nan 0.000 0.477 320 E N 2.195 122.486 120.200 0.151 0.000 2.465 320 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 320 E C 1.339 178.049 176.600 0.183 0.000 0.980 320 E CA 0.307 56.805 56.400 0.163 0.000 0.927 320 E CB -0.126 29.638 29.700 0.106 0.000 0.934 320 E HN 2.074 nan 8.360 nan 0.000 0.459 321 G N 1.131 110.036 108.800 0.175 0.000 2.143 321 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.249 321 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.249 321 G C 0.976 175.987 174.900 0.184 0.000 0.981 321 G CA 1.136 46.312 45.100 0.127 0.000 0.665 321 G HN 1.819 nan 8.290 nan 0.000 0.528 322 Y N 0.264 120.660 120.300 0.161 0.000 2.256 322 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 322 Y C 2.350 178.357 175.900 0.178 0.000 1.155 322 Y CA 1.645 59.859 58.100 0.190 0.000 1.203 322 Y CB -0.365 38.163 38.460 0.114 0.000 0.980 322 Y HN 0.166 nan 8.280 nan 0.000 0.530 323 K N 0.822 120.739 120.400 -0.804 0.000 2.160 323 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 323 K C 1.248 177.726 176.600 -0.203 0.000 1.047 323 K CA 1.542 57.497 56.287 -0.553 0.000 0.930 323 K CB -0.531 31.643 32.500 -0.543 0.000 0.720 323 K HN 0.597 nan 8.250 nan 0.000 0.450 324 D N -0.373 119.923 120.400 -0.173 0.000 2.347 324 D HA -0.083 4.556 4.640 -0.000 0.000 0.215 324 D C 1.035 177.132 176.300 -0.339 0.000 0.976 324 D CA 0.691 54.545 54.000 -0.243 0.000 0.884 324 D CB 0.090 40.706 40.800 -0.306 0.000 0.915 324 D HN 0.371 nan 8.370 nan 0.000 0.526 325 H N -0.325 118.752 119.070 0.012 0.000 2.542 325 H HA 0.251 4.807 4.556 -0.000 0.000 0.283 325 H C 0.794 176.167 175.328 0.075 0.000 1.059 325 H CA -0.028 56.051 56.048 0.051 0.000 1.162 325 H CB 1.252 31.064 29.762 0.083 0.000 1.539 325 H HN 0.066 nan 8.280 nan 0.000 0.543 326 L N 0.150 121.451 121.223 0.129 0.000 2.397 326 L HA 0.299 4.639 4.340 -0.000 0.000 0.266 326 L C -0.162 176.729 176.870 0.035 0.000 1.040 326 L CA -0.538 54.388 54.840 0.143 0.000 0.800 326 L CB 0.943 43.107 42.059 0.175 0.000 1.324 326 L HN -0.050 nan 8.230 nan 0.000 0.469 327 D N -1.135 119.245 120.400 -0.033 0.000 2.879 327 D HA 0.076 4.716 4.640 -0.000 0.000 0.351 327 D C 0.617 176.722 176.300 -0.325 0.000 1.239 327 D CA -0.197 53.657 54.000 -0.244 0.000 0.771 327 D CB 1.005 41.565 40.800 -0.400 0.000 1.176 327 D HN 0.433 nan 8.370 nan 0.000 0.496 328 Q N 1.069 120.852 119.800 -0.029 0.000 2.096 328 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 328 Q C 1.893 177.916 176.000 0.038 0.000 0.982 328 Q CA 1.899 57.769 55.803 0.112 0.000 0.850 328 Q CB 0.125 28.943 28.738 0.133 0.000 0.901 328 Q HN 0.403 nan 8.270 nan 0.000 0.422 329 A N 0.610 123.411 122.820 -0.032 0.000 1.902 329 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 329 A C 2.269 179.810 177.584 -0.073 0.000 1.181 329 A CA 1.669 53.683 52.037 -0.039 0.000 0.623 329 A CB -0.963 18.008 19.000 -0.047 0.000 0.818 329 A HN 0.574 nan 8.150 nan 0.000 0.443 330 A N -0.992 121.739 122.820 -0.149 0.000 1.969 330 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 330 A C 1.882 179.380 177.584 -0.144 0.000 1.169 330 A CA 1.555 53.490 52.037 -0.169 0.000 0.635 330 A CB -0.856 18.006 19.000 -0.230 0.000 0.810 330 A HN 0.763 nan 8.150 nan 0.000 0.445 331 H N -0.516 118.495 119.070 -0.098 0.000 2.363 331 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 331 H C 1.887 177.104 175.328 -0.186 0.000 1.074 331 H CA 0.989 56.926 56.048 -0.184 0.000 1.354 331 H CB 0.190 29.959 29.762 0.012 0.000 1.397 331 H HN 0.227 nan 8.280 nan 0.000 0.516 332 K N 0.893 121.306 120.400 0.022 0.000 2.057 332 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 332 K C 2.371 178.931 176.600 -0.067 0.000 1.049 332 K CA 1.001 57.270 56.287 -0.030 0.000 0.931 332 K CB -0.471 32.037 32.500 0.014 0.000 0.714 332 K HN 0.257 nan 8.250 nan 0.000 0.440 333 A N 1.606 124.391 122.820 -0.058 0.000 1.902 333 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 333 A C 2.244 179.781 177.584 -0.077 0.000 1.181 333 A CA 1.308 53.308 52.037 -0.062 0.000 0.623 333 A CB -0.606 18.360 19.000 -0.057 0.000 0.818 333 A HN 0.226 nan 8.150 nan 0.000 0.443 334 L N -0.235 120.925 121.223 -0.104 0.000 2.012 334 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 334 L C 2.254 179.045 176.870 -0.131 0.000 1.073 334 L CA 1.810 56.568 54.840 -0.137 0.000 0.748 334 L CB -0.436 41.477 42.059 -0.243 0.000 0.891 334 L HN 0.408 nan 8.230 nan 0.000 0.431 335 L N -0.661 120.482 121.223 -0.133 0.000 2.109 335 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 335 L C 2.195 178.984 176.870 -0.135 0.000 1.086 335 L CA 0.794 55.551 54.840 -0.138 0.000 0.760 335 L CB -0.673 41.275 42.059 -0.186 0.000 0.910 335 L HN 0.362 nan 8.230 nan 0.000 0.437 336 N N 0.047 118.679 118.700 -0.114 0.000 2.270 336 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 336 N C 1.149 176.646 175.510 -0.022 0.000 1.016 336 N CA 0.792 53.795 53.050 -0.078 0.000 0.870 336 N CB -0.240 38.205 38.487 -0.071 0.000 0.979 336 N HN 0.303 nan 8.380 nan 0.000 0.431 337 N N 1.196 119.880 118.700 -0.028 0.000 2.501 337 N HA 0.016 4.756 4.740 -0.000 0.000 0.195 337 N C 0.027 175.542 175.510 0.007 0.000 1.213 337 N CA 0.223 53.267 53.050 -0.010 0.000 0.864 337 N CB 0.317 38.789 38.487 -0.024 0.000 0.999 337 N HN 0.283 nan 8.380 nan 0.000 0.454 338 R N -0.145 120.389 120.500 0.056 0.000 2.528 338 R HA 0.321 4.661 4.340 -0.000 0.000 0.271 338 R C -0.053 176.349 176.300 0.171 0.000 1.056 338 R CA -0.049 56.120 56.100 0.114 0.000 1.117 338 R CB 0.764 31.215 30.300 0.252 0.000 1.085 338 R HN -0.132 nan 8.270 nan 0.000 0.530 339 T N 1.421 116.024 114.554 0.081 0.000 2.771 339 T HA 0.104 4.454 4.350 -0.000 0.000 0.281 339 T C -0.343 174.203 174.700 -0.257 0.000 0.982 339 T CA -0.620 61.495 62.100 0.026 0.000 0.978 339 T CB 1.304 70.270 68.868 0.164 0.000 0.930 339 T HN 0.429 nan 8.240 nan 0.000 0.447 340 E N 2.651 122.533 120.200 -0.530 0.000 2.360 340 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 340 E C -0.310 176.101 176.600 -0.315 0.000 1.022 340 E CA -0.554 55.336 56.400 -0.850 0.000 0.887 340 E CB 0.695 30.069 29.700 -0.543 0.000 0.990 340 E HN 0.500 nan 8.360 nan 0.000 0.426 341 V N 1.415 121.184 119.914 -0.241 0.000 2.715 341 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 341 V C 0.130 176.212 176.094 -0.020 0.000 1.054 341 V CA -0.736 61.518 62.300 -0.076 0.000 0.928 341 V CB 1.418 33.231 31.823 -0.016 0.000 1.007 341 V HN 0.745 nan 8.190 nan 0.000 0.437 342 S N 2.527 118.236 115.700 0.014 0.000 2.608 342 S HA 0.258 4.728 4.470 -0.000 0.000 0.261 342 S C 1.092 175.750 174.600 0.097 0.000 1.314 342 S CA 0.150 58.371 58.200 0.036 0.000 0.992 342 S CB 1.255 64.471 63.200 0.025 0.000 0.935 342 S HN 1.015 nan 8.310 nan 0.000 0.564 343 V N 1.225 121.200 119.914 0.103 0.000 2.343 343 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 343 V C 2.264 178.478 176.094 0.200 0.000 1.051 343 V CA 2.232 64.646 62.300 0.190 0.000 1.036 343 V CB -1.082 30.823 31.823 0.137 0.000 0.654 343 V HN 0.835 nan 8.190 nan 0.000 0.451 344 D N 0.478 120.935 120.400 0.095 0.000 2.123 344 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 344 D C 2.247 178.561 176.300 0.024 0.000 0.992 344 D CA 1.731 55.756 54.000 0.041 0.000 0.833 344 D CB -0.347 40.458 40.800 0.009 0.000 0.954 344 D HN 0.446 nan 8.370 nan 0.000 0.455 345 A N 0.362 123.207 122.820 0.042 0.000 1.877 345 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 345 A C 2.215 179.890 177.584 0.152 0.000 1.186 345 A CA 1.551 53.592 52.037 0.008 0.000 0.620 345 A CB -1.173 17.844 19.000 0.027 0.000 0.822 345 A HN 0.391 nan 8.150 nan 0.000 0.443 346 Y N 1.228 121.615 120.300 0.144 0.000 2.165 346 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 346 Y C 2.031 178.060 175.900 0.214 0.000 1.155 346 Y CA 2.233 60.461 58.100 0.213 0.000 1.164 346 Y CB -0.520 38.006 38.460 0.110 0.000 0.978 346 Y HN 0.490 nan 8.280 nan 0.000 0.513 347 E N -0.573 119.447 120.200 -0.299 0.000 2.153 347 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 347 E C 2.048 178.575 176.600 -0.122 0.000 0.988 347 E CA 1.643 57.815 56.400 -0.380 0.000 0.811 347 E CB -0.212 29.371 29.700 -0.196 0.000 0.746 347 E HN 0.515 nan 8.360 nan 0.000 0.466 348 T N 0.793 115.297 114.554 -0.084 0.000 2.777 348 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 348 T C 1.491 176.158 174.700 -0.055 0.000 1.040 348 T CA 0.860 62.897 62.100 -0.105 0.000 1.141 348 T CB -0.294 68.444 68.868 -0.217 0.000 0.868 348 T HN 0.057 nan 8.240 nan 0.000 0.444 349 F N 0.635 120.581 119.950 -0.006 0.000 2.134 349 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 349 F C 1.964 177.818 175.800 0.089 0.000 1.097 349 F CA 0.507 58.533 58.000 0.044 0.000 1.264 349 F CB -0.808 38.226 39.000 0.056 0.000 1.001 349 F HN 0.096 nan 8.300 nan 0.000 0.479 350 F N 1.144 121.140 119.950 0.076 0.000 2.069 350 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 350 F C 2.298 178.156 175.800 0.096 0.000 1.113 350 F CA 1.879 59.886 58.000 0.011 0.000 1.214 350 F CB -0.423 38.422 39.000 -0.259 0.000 0.978 350 F HN -0.179 nan 8.300 nan 0.000 0.474 351 K N -0.228 120.324 120.400 0.252 0.000 2.097 351 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 351 K C 2.120 178.764 176.600 0.073 0.000 1.049 351 K CA 1.551 57.936 56.287 0.163 0.000 0.933 351 K CB -0.240 32.327 32.500 0.110 0.000 0.717 351 K HN 0.292 nan 8.250 nan 0.000 0.442 352 R N -0.278 120.264 120.500 0.069 0.000 2.115 352 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 352 R C 2.106 178.407 176.300 0.002 0.000 1.100 352 R CA 0.968 57.082 56.100 0.023 0.000 0.980 352 R CB -0.252 30.065 30.300 0.028 0.000 0.875 352 R HN 0.147 nan 8.270 nan 0.000 0.445 353 F N 2.229 122.129 119.950 -0.084 0.000 2.171 353 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 353 F C 1.700 177.402 175.800 -0.165 0.000 1.090 353 F CA 1.530 59.452 58.000 -0.131 0.000 1.293 353 F CB 0.022 38.922 39.000 -0.168 0.000 1.013 353 F HN -0.030 nan 8.300 nan 0.000 0.486 354 D N 0.306 120.700 120.400 -0.010 0.000 2.123 354 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 354 D C 1.721 177.945 176.300 -0.127 0.000 0.992 354 D CA 1.820 55.782 54.000 -0.062 0.000 0.833 354 D CB -0.774 40.020 40.800 -0.011 0.000 0.954 354 D HN 0.581 nan 8.370 nan 0.000 0.455 355 D N -0.100 120.228 120.400 -0.120 0.000 2.349 355 D HA 0.267 4.907 4.640 -0.000 0.000 0.214 355 D C 1.203 177.382 176.300 -0.202 0.000 1.063 355 D CA 0.243 54.166 54.000 -0.128 0.000 0.847 355 D CB -0.091 40.661 40.800 -0.078 0.000 0.933 355 D HN -0.001 nan 8.370 nan 0.000 0.513 356 V N -0.808 118.915 119.914 -0.317 0.000 5.616 356 V HA -0.094 4.026 4.120 -0.000 0.000 0.301 356 V C 0.697 176.491 176.094 -0.500 0.000 0.564 356 V CA 0.881 62.886 62.300 -0.492 0.000 0.653 356 V CB -3.060 28.496 31.823 -0.445 0.000 0.372 356 V HN 0.970 nan 8.190 nan 0.000 1.029 357 E N 0.617 120.623 120.200 -0.323 0.000 2.052 357 E HA 0.584 4.934 4.350 -0.000 0.000 0.283 357 E C -0.434 176.054 176.600 -0.186 0.000 1.071 357 E CA -0.657 55.629 56.400 -0.191 0.000 0.851 357 E CB 0.461 30.111 29.700 -0.082 0.000 1.066 357 E HN 0.453 nan 8.360 nan 0.000 0.396 358 F N 1.008 120.956 119.950 -0.004 0.000 2.518 358 F HA 0.447 4.974 4.527 -0.000 0.000 0.359 358 F C 1.258 177.068 175.800 0.018 0.000 1.118 358 F CA 1.059 59.068 58.000 0.016 0.000 1.287 358 F CB 1.526 40.532 39.000 0.010 0.000 1.132 358 F HN 0.572 nan 8.300 nan 0.000 0.587 359 D N 1.117 121.660 120.400 0.237 0.000 2.411 359 D HA 0.474 5.114 4.640 -0.000 0.000 0.239 359 D C 0.636 177.016 176.300 0.133 0.000 1.307 359 D CA 0.201 54.281 54.000 0.133 0.000 0.930 359 D CB 0.193 nan 40.800 nan 0.000 1.395 359 D HN 0.694 nan 8.370 nan 0.000 0.536 360 E N -0.551 119.715 120.200 0.110 0.000 2.219 360 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 360 E C 1.963 178.602 176.600 0.065 0.000 0.998 360 E CA 2.497 58.942 56.400 0.074 0.000 0.818 360 E CB -0.827 28.896 29.700 0.039 0.000 0.741 360 E HN 1.023 nan 8.360 nan 0.000 0.477 361 E N -0.156 120.080 120.200 0.060 0.000 2.075 361 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 361 E C 2.003 178.647 176.600 0.074 0.000 0.969 361 E CA 1.087 57.520 56.400 0.056 0.000 0.815 361 E CB -0.568 29.151 29.700 0.032 0.000 0.776 361 E HN 0.698 nan 8.360 nan 0.000 0.457 362 Q N 0.081 119.916 119.800 0.058 0.000 2.119 362 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 362 Q C 1.180 177.327 176.000 0.244 0.000 0.972 362 Q CA 1.737 57.565 55.803 0.041 0.000 0.847 362 Q CB 0.015 28.688 28.738 -0.109 0.000 0.903 362 Q HN 0.468 nan 8.270 nan 0.000 0.433 363 D N -0.184 120.386 120.400 0.283 0.000 2.347 363 D HA 0.061 4.701 4.640 -0.000 0.000 0.215 363 D C 0.214 176.670 176.300 0.261 0.000 0.976 363 D CA 0.885 55.116 54.000 0.384 0.000 0.884 363 D CB 0.154 41.121 40.800 0.278 0.000 0.915 363 D HN 0.369 nan 8.370 nan 0.000 0.526 364 A N 0.563 123.490 122.820 0.180 0.000 2.610 364 A HA -0.212 4.108 4.320 -0.000 0.000 0.299 364 A C 1.745 179.334 177.584 0.008 0.000 1.487 364 A CA 0.744 52.850 52.037 0.115 0.000 0.743 364 A CB -2.196 16.906 19.000 0.170 0.000 1.070 364 A HN 0.343 nan 8.150 nan 0.000 0.439 365 V N -2.436 117.437 119.914 -0.068 0.000 2.720 365 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 365 V C 1.824 177.825 176.094 -0.155 0.000 1.082 365 V CA 2.655 64.782 62.300 -0.289 0.000 1.101 365 V CB -1.134 30.458 31.823 -0.384 0.000 0.693 365 V HN 0.879 nan 8.190 nan 0.000 0.479 366 H N 0.909 119.905 119.070 -0.122 0.000 2.456 366 H HA -0.117 4.439 4.556 -0.000 0.000 0.296 366 H C 2.263 177.537 175.328 -0.089 0.000 1.079 366 H CA 1.541 57.540 56.048 -0.081 0.000 1.322 366 H CB 0.264 30.003 29.762 -0.038 0.000 1.388 366 H HN 0.630 nan 8.280 nan 0.000 0.538 367 E N 0.032 120.212 120.200 -0.033 0.000 2.285 367 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 367 E C 0.380 176.932 176.600 -0.080 0.000 0.997 367 E CA 0.468 56.813 56.400 -0.093 0.000 0.845 367 E CB 0.230 29.889 29.700 -0.068 0.000 0.782 367 E HN 0.499 nan 8.360 nan 0.000 0.491 368 D N 1.322 121.656 120.400 -0.110 0.000 2.676 368 D HA -0.014 4.626 4.640 -0.000 0.000 0.239 368 D C 1.355 177.652 176.300 -0.004 0.000 1.213 368 D CA 0.093 54.049 54.000 -0.074 0.000 0.835 368 D CB -0.073 40.601 40.800 -0.210 0.000 1.009 368 D HN 0.296 nan 8.370 nan 0.000 0.479 369 R N -0.099 120.363 120.500 -0.063 0.000 2.148 369 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 369 R C 0.798 177.060 176.300 -0.063 0.000 1.103 369 R CA 0.976 57.034 56.100 -0.069 0.000 0.983 369 R CB -0.302 29.860 30.300 -0.229 0.000 0.874 369 R HN 0.192 nan 8.270 nan 0.000 0.451 370 H N 0.781 119.910 119.070 0.098 0.000 2.549 370 H HA 0.300 4.856 4.556 -0.000 0.000 0.279 370 H C 0.700 176.023 175.328 -0.009 0.000 1.018 370 H CA 0.170 56.237 56.048 0.032 0.000 1.175 370 H CB 0.116 29.883 29.762 0.008 0.000 1.485 370 H HN 0.372 nan 8.280 nan 0.000 0.543 371 I N -3.888 116.765 120.570 0.138 0.000 3.206 371 I HA 0.433 4.603 4.170 -0.000 0.000 0.313 371 I C -0.769 175.401 176.117 0.089 0.000 1.103 371 I CA -1.312 60.023 61.300 0.059 0.000 0.985 371 I CB 1.739 39.796 38.000 0.094 0.000 1.240 371 I HN -0.370 nan 8.210 nan 0.000 0.464 372 F N 2.053 122.075 119.950 0.120 0.000 2.375 372 F HA 0.593 5.120 4.527 -0.000 0.000 0.333 372 F C -0.285 175.684 175.800 0.282 0.000 1.104 372 F CA 0.259 58.341 58.000 0.137 0.000 1.149 372 F CB 1.243 40.246 39.000 0.005 0.000 1.190 372 F HN 0.538 nan 8.300 nan 0.000 0.533 373 Y N 0.866 121.438 120.300 0.453 0.000 2.620 373 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 373 Y C -1.961 174.154 175.900 0.358 0.000 1.173 373 Y CA -2.049 56.261 58.100 0.349 0.000 1.076 373 Y CB 0.266 38.844 38.460 0.196 0.000 1.336 373 Y HN 0.465 nan 8.280 nan 0.000 0.459 374 L N 3.481 125.004 121.223 0.501 0.000 2.456 374 L HA 0.385 4.725 4.340 -0.000 0.000 0.277 374 L C 0.883 177.932 176.870 0.299 0.000 1.124 374 L CA 1.206 56.133 54.840 0.145 0.000 0.880 374 L CB 0.629 42.801 42.059 0.189 0.000 1.192 374 L HN 0.880 nan 8.230 nan 0.000 0.463 375 S N 2.740 118.435 115.700 -0.009 0.000 2.503 375 S HA 0.265 4.735 4.470 -0.000 0.000 0.215 375 S C 0.579 174.891 174.600 -0.479 0.000 1.003 375 S CA 0.130 58.306 58.200 -0.040 0.000 0.910 375 S CB -0.222 62.933 63.200 -0.076 0.000 0.790 375 S HN 0.757 nan 8.310 nan 0.000 0.514 376 N N -0.734 117.621 118.700 -0.575 0.000 3.951 376 N HA 0.332 5.072 4.740 -0.000 0.000 0.222 376 N C -2.493 172.837 175.510 -0.299 0.000 1.352 376 N CA -0.552 52.019 53.050 -0.798 0.000 0.852 376 N CB 0.359 38.546 38.487 -0.500 0.000 1.444 376 N HN 0.170 nan 8.380 nan 0.000 0.473 377 I N 0.654 121.147 120.570 -0.129 0.000 2.468 377 I HA 0.520 4.690 4.170 -0.000 0.000 0.284 377 I C -0.355 175.757 176.117 -0.008 0.000 1.038 377 I CA -0.553 60.754 61.300 0.013 0.000 1.083 377 I CB 1.558 39.646 38.000 0.146 0.000 1.223 377 I HN 0.653 nan 8.210 nan 0.000 0.443 378 E N 5.054 125.237 120.200 -0.028 0.000 2.165 378 E HA 0.404 4.754 4.350 -0.000 0.000 0.266 378 E C 0.107 176.702 176.600 -0.008 0.000 0.889 378 E CA -0.769 55.618 56.400 -0.022 0.000 0.756 378 E CB 1.072 30.750 29.700 -0.037 0.000 1.131 378 E HN 0.686 nan 8.360 nan 0.000 0.411 379 N N 3.107 121.806 118.700 -0.002 0.000 2.740 379 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 379 N C -0.203 175.310 175.510 0.005 0.000 1.062 379 N CA 1.020 54.070 53.050 0.001 0.000 0.704 379 N CB -1.033 37.453 38.487 -0.002 0.000 0.968 379 N HN 0.828 nan 8.380 nan 0.000 0.547 380 N N -3.006 115.700 118.700 0.009 0.000 2.800 380 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 380 N C -0.703 174.817 175.510 0.017 0.000 1.078 380 N CA 1.139 54.197 53.050 0.013 0.000 0.804 380 N CB -1.094 37.400 38.487 0.010 0.000 1.135 380 N HN 0.271 nan 8.380 nan 0.000 0.565 381 V N 1.436 121.357 119.914 0.013 0.000 2.409 381 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 381 V C 0.739 176.835 176.094 0.003 0.000 1.020 381 V CA -0.697 61.614 62.300 0.018 0.000 0.848 381 V CB 2.055 33.887 31.823 0.014 0.000 0.990 381 V HN 0.033 nan 8.190 nan 0.000 0.430 382 R N 2.844 123.352 120.500 0.014 0.000 2.438 382 R HA 0.585 4.925 4.340 -0.000 0.000 0.287 382 R C 0.114 176.330 176.300 -0.141 0.000 1.077 382 R CA -0.070 55.980 56.100 -0.084 0.000 1.034 382 R CB 0.758 31.015 30.300 -0.071 0.000 0.993 382 R HN 0.864 nan 8.270 nan 0.000 0.459 383 E N 2.964 122.996 120.200 -0.280 0.000 2.183 383 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 383 E C -1.433 174.937 176.600 -0.383 0.000 0.919 383 E CA -0.675 55.608 56.400 -0.195 0.000 0.781 383 E CB 1.229 30.849 29.700 -0.134 0.000 1.140 383 E HN 0.530 nan 8.360 nan 0.000 0.402 384 Y N 0.721 121.017 120.300 -0.008 0.000 2.446 384 Y HA 0.393 4.943 4.550 -0.000 0.000 0.345 384 Y C 0.488 176.338 175.900 -0.083 0.000 0.984 384 Y CA -0.993 57.102 58.100 -0.008 0.000 1.058 384 Y CB 1.994 40.491 38.460 0.061 0.000 1.220 384 Y HN 0.779 nan 8.280 nan 0.000 0.455 385 H N 4.013 122.931 119.070 -0.253 0.000 2.582 385 H HA 0.487 5.043 4.556 -0.000 0.000 0.345 385 H C -0.820 174.362 175.328 -0.243 0.000 1.104 385 H CA -0.357 55.425 56.048 -0.444 0.000 1.390 385 H CB 0.811 29.841 29.762 -1.221 0.000 1.461 385 H HN 0.793 nan 8.280 nan 0.000 0.551 386 R N 4.180 124.203 120.500 -0.795 0.000 2.732 386 R HA 0.317 4.657 4.340 -0.000 0.000 0.278 386 R C -2.516 173.253 176.300 -0.884 0.000 0.976 386 R CA -2.008 53.669 56.100 -0.704 0.000 0.963 386 R CB 1.044 31.135 30.300 -0.347 0.000 1.150 386 R HN 0.535 nan 8.270 nan 0.000 0.478 387 P HA -0.074 nan 4.420 nan 0.000 0.261 387 P C 0.651 177.817 177.300 -0.224 0.000 1.173 387 P CA 0.709 63.593 63.100 -0.361 0.000 0.760 387 P CB 0.585 32.055 31.700 -0.382 0.000 0.783 388 E N 3.114 123.277 120.200 -0.062 0.000 2.147 388 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 388 E C 1.633 178.222 176.600 -0.019 0.000 1.005 388 E CA 2.080 58.461 56.400 -0.032 0.000 0.810 388 E CB -1.596 28.109 29.700 0.007 0.000 0.736 388 E HN 0.520 nan 8.360 nan 0.000 0.460 389 L N 1.587 122.823 121.223 0.021 0.000 2.697 389 L HA 0.514 4.854 4.340 -0.000 0.000 0.239 389 L C 0.515 177.358 176.870 -0.046 0.000 1.430 389 L CA 0.963 55.803 54.840 -0.000 0.000 1.193 389 L CB -1.516 40.548 42.059 0.008 0.000 1.516 389 L HN 0.338 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