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 1zuw_1_B DATA FIRST_RESID 2 DATA SEQUENCE LEQPIGVIDS GVGGLTVAKE IMRQLPKENI IYVGDTKRCP YGPRPEEEVL DATA SEQUENCE QYTWELTNYL LENHHIKMLV IACNTATAIA LDDIQRSVGI PVVGVIQPGA DATA SEQUENCE RAAIKVTDNQ HIGVIGTENT IKSNAYEEAL LALNPDLKVE NLACPLLVPF DATA SEQUENCE VESGKFLDQT ADEIVKTSLY PLKDTSIDSL ILGCTHYPIL KEAIQRYMGE DATA SEQUENCE HVNIISSGDE TAREVSTILS YKGLLNQSPI APDHQFLTTG ARXXFAXIAD DATA SEQUENCE DWFXXXXXXV ECISL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.009 0.000 1.165 2 L CA 0.000 54.844 54.840 0.007 0.000 0.813 2 L CB 0.000 42.060 42.059 0.001 0.000 0.961 3 E N 1.306 121.516 120.200 0.016 0.000 2.435 3 E HA -0.024 4.327 4.350 0.002 0.000 0.195 3 E C 0.326 176.939 176.600 0.021 0.000 1.029 3 E CA 0.061 56.469 56.400 0.015 0.000 0.865 3 E CB 0.072 29.782 29.700 0.015 0.000 0.833 3 E HN 0.510 nan 8.360 nan 0.000 0.510 4 Q N 3.127 122.945 119.800 0.030 0.000 2.386 4 Q HA 0.125 4.466 4.340 0.002 0.000 0.282 4 Q C -1.996 174.008 176.000 0.007 0.000 1.050 4 Q CA -1.112 54.710 55.803 0.033 0.000 0.918 4 Q CB 0.120 28.865 28.738 0.011 0.000 1.266 4 Q HN 0.218 nan 8.270 nan 0.000 0.423 5 P HA 0.138 nan 4.420 nan 0.000 0.276 5 P C -0.675 176.614 177.300 -0.018 0.000 1.252 5 P CA -0.138 62.958 63.100 -0.007 0.000 0.802 5 P CB 0.809 32.499 31.700 -0.016 0.000 1.035 6 I N 0.398 120.959 120.570 -0.014 0.000 2.331 6 I HA 0.325 4.497 4.170 0.002 0.000 0.292 6 I C 1.174 177.278 176.117 -0.022 0.000 0.998 6 I CA -0.406 60.885 61.300 -0.015 0.000 1.267 6 I CB 1.179 39.177 38.000 -0.003 0.000 1.386 6 I HN 0.329 nan 8.210 nan 0.000 0.476 7 G N 5.691 114.477 108.800 -0.024 0.000 2.338 7 G HA2 0.523 4.484 3.960 0.002 0.000 0.298 7 G HA3 0.523 4.484 3.960 0.002 0.000 0.298 7 G C -0.713 174.182 174.900 -0.008 0.000 1.140 7 G CA -0.224 44.861 45.100 -0.025 0.000 0.860 7 G HN 0.376 nan 8.290 nan 0.000 0.470 8 V N 4.539 124.457 119.914 0.008 0.000 2.409 8 V HA 0.392 4.513 4.120 0.002 0.000 0.290 8 V C 0.202 176.277 176.094 -0.032 0.000 1.017 8 V CA -0.675 61.657 62.300 0.054 0.000 0.841 8 V CB 1.095 33.031 31.823 0.188 0.000 1.003 8 V HN 0.791 nan 8.190 nan 0.000 0.426 9 I N 0.931 121.462 120.570 -0.065 0.000 2.460 9 I HA 0.932 5.103 4.170 0.002 0.000 0.298 9 I C -0.695 175.346 176.117 -0.127 0.000 0.989 9 I CA -0.109 61.096 61.300 -0.158 0.000 1.173 9 I CB 1.950 39.895 38.000 -0.091 0.000 1.338 9 I HN 0.563 nan 8.210 nan 0.000 0.456 10 D N 2.366 122.637 120.400 -0.215 0.000 2.744 10 D HA 0.375 5.016 4.640 0.002 0.000 0.304 10 D C 0.557 176.731 176.300 -0.212 0.000 1.179 10 D CA -0.057 53.871 54.000 -0.121 0.000 1.024 10 D CB 2.239 43.082 40.800 0.072 0.000 1.453 10 D HN 0.601 nan 8.370 nan 0.000 0.529 11 S N -0.949 114.578 115.700 -0.288 0.000 2.503 11 S HA 0.474 4.945 4.470 0.002 0.000 0.217 11 S C 1.002 175.543 174.600 -0.099 0.000 0.999 11 S CA 0.881 58.768 58.200 -0.521 0.000 0.914 11 S CB 0.418 63.059 63.200 -0.931 0.000 0.782 11 S HN 0.608 nan 8.310 nan 0.000 0.520 12 G N 0.510 109.356 108.800 0.076 0.000 2.818 12 G HA2 0.325 4.286 3.960 0.002 0.000 0.109 12 G HA3 0.325 4.286 3.960 0.002 0.000 0.109 12 G C 0.147 175.239 174.900 0.321 0.000 1.206 12 G CA 0.204 45.441 45.100 0.228 0.000 1.243 12 G HN 0.218 nan 8.290 nan 0.000 0.609 13 V N 1.967 121.871 119.914 -0.017 0.000 3.052 13 V HA 0.181 4.302 4.120 0.002 0.000 0.254 13 V C 2.933 179.052 176.094 0.042 0.000 1.100 13 V CA 1.962 64.001 62.300 -0.435 0.000 1.112 13 V CB -0.257 30.958 31.823 -1.015 0.000 0.738 13 V HN 0.826 nan 8.190 nan 0.000 0.469 14 G N 1.361 110.269 108.800 0.181 0.000 2.529 14 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 14 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 14 G C 1.669 176.699 174.900 0.217 0.000 1.177 14 G CA 1.070 46.252 45.100 0.137 0.000 0.773 14 G HN 0.581 nan 8.290 nan 0.000 0.573 15 G N 0.566 109.551 108.800 0.310 0.000 2.568 15 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 15 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 15 G C 1.684 176.719 174.900 0.224 0.000 1.104 15 G CA 0.733 46.050 45.100 0.362 0.000 0.738 15 G HN 0.457 nan 8.290 nan 0.000 0.574 16 L N 1.033 122.337 121.223 0.136 0.000 2.131 16 L HA -0.101 4.240 4.340 0.002 0.000 0.210 16 L C 3.229 180.167 176.870 0.114 0.000 1.092 16 L CA 1.685 56.538 54.840 0.021 0.000 0.759 16 L CB -0.814 41.374 42.059 0.215 0.000 0.903 16 L HN 0.447 nan 8.230 nan 0.000 0.435 17 T N -4.090 110.560 114.554 0.160 0.000 3.051 17 T HA -0.058 4.294 4.350 0.002 0.000 0.269 17 T C 1.536 176.263 174.700 0.047 0.000 1.127 17 T CA 0.767 62.925 62.100 0.096 0.000 1.107 17 T CB -0.139 68.729 68.868 -0.001 0.000 0.898 17 T HN 0.122 nan 8.240 nan 0.000 0.517 18 V N 0.842 120.787 119.914 0.053 0.000 2.627 18 V HA 0.315 4.436 4.120 0.002 0.000 0.239 18 V C 3.095 179.198 176.094 0.015 0.000 1.077 18 V CA 0.733 63.058 62.300 0.043 0.000 1.103 18 V CB -0.970 30.899 31.823 0.076 0.000 0.802 18 V HN 0.538 nan 8.190 nan 0.000 0.482 19 A N 0.233 123.052 122.820 -0.002 0.000 1.917 19 A HA -0.268 4.053 4.320 0.002 0.000 0.219 19 A C 2.203 179.735 177.584 -0.088 0.000 1.182 19 A CA 2.153 54.153 52.037 -0.060 0.000 0.633 19 A CB -0.495 18.396 19.000 -0.181 0.000 0.819 19 A HN 0.502 nan 8.150 nan 0.000 0.448 20 K N -0.741 119.601 120.400 -0.097 0.000 2.209 20 K HA -0.115 4.206 4.320 0.002 0.000 0.204 20 K C 1.806 178.351 176.600 -0.091 0.000 1.048 20 K CA 1.177 57.379 56.287 -0.141 0.000 0.940 20 K CB -0.070 32.293 32.500 -0.228 0.000 0.729 20 K HN 0.452 nan 8.250 nan 0.000 0.451 21 E N 0.787 120.957 120.200 -0.049 0.000 2.112 21 E HA -0.057 4.295 4.350 0.002 0.000 0.190 21 E C 2.012 178.599 176.600 -0.021 0.000 0.979 21 E CA 0.669 57.053 56.400 -0.027 0.000 0.814 21 E CB 0.007 29.703 29.700 -0.006 0.000 0.762 21 E HN 0.332 nan 8.360 nan 0.000 0.460 22 I N 0.576 121.133 120.570 -0.022 0.000 2.394 22 I HA -0.249 3.923 4.170 0.002 0.000 0.251 22 I C 2.451 178.558 176.117 -0.016 0.000 1.136 22 I CA 0.872 62.164 61.300 -0.013 0.000 1.425 22 I CB -0.185 37.809 38.000 -0.010 0.000 1.079 22 I HN 0.088 nan 8.210 nan 0.000 0.425 23 M N -0.289 119.282 119.600 -0.049 0.000 2.132 23 M HA -0.182 4.299 4.480 0.002 0.000 0.263 23 M C 2.489 178.782 176.300 -0.012 0.000 1.065 23 M CA 1.622 56.896 55.300 -0.044 0.000 1.122 23 M CB -0.340 32.172 32.600 -0.147 0.000 1.365 23 M HN 0.092 nan 8.290 nan 0.000 0.411 24 R N 0.223 120.706 120.500 -0.028 0.000 2.090 24 R HA -0.112 4.229 4.340 0.002 0.000 0.228 24 R C 1.807 178.105 176.300 -0.002 0.000 1.110 24 R CA 1.355 57.445 56.100 -0.017 0.000 0.973 24 R CB 0.091 30.374 30.300 -0.027 0.000 0.869 24 R HN 0.474 nan 8.270 nan 0.000 0.440 25 Q N -0.614 119.186 119.800 -0.001 0.000 2.402 25 Q HA 0.132 4.473 4.340 0.002 0.000 0.206 25 Q C 0.214 176.221 176.000 0.012 0.000 0.919 25 Q CA 0.425 56.232 55.803 0.006 0.000 0.923 25 Q CB 0.797 29.538 28.738 0.006 0.000 1.048 25 Q HN 0.265 nan 8.270 nan 0.000 0.515 26 L N 1.799 123.031 121.223 0.016 0.000 2.625 26 L HA 0.234 4.575 4.340 0.002 0.000 0.255 26 L C -1.857 175.034 176.870 0.035 0.000 1.493 26 L CA -1.079 53.774 54.840 0.022 0.000 0.796 26 L CB 1.159 43.231 42.059 0.021 0.000 1.064 26 L HN -0.060 nan 8.230 nan 0.000 0.516 27 P HA -0.180 nan 4.420 nan 0.000 0.223 27 P C 0.864 178.194 177.300 0.050 0.000 1.144 27 P CA 1.230 64.361 63.100 0.052 0.000 0.783 27 P CB 0.277 31.999 31.700 0.037 0.000 0.771 28 K N -0.699 119.720 120.400 0.032 0.000 2.400 28 K HA 0.054 4.376 4.320 0.002 0.000 0.194 28 K C 0.695 177.306 176.600 0.018 0.000 1.033 28 K CA 0.192 56.489 56.287 0.018 0.000 1.021 28 K CB 0.157 32.664 32.500 0.011 0.000 0.808 28 K HN 0.223 nan 8.250 nan 0.000 0.505 29 E N 1.836 122.058 120.200 0.037 0.000 2.338 29 E HA 0.079 4.430 4.350 0.002 0.000 0.272 29 E C -0.725 175.907 176.600 0.053 0.000 1.029 29 E CA -0.114 56.308 56.400 0.036 0.000 0.872 29 E CB 0.755 30.477 29.700 0.036 0.000 1.015 29 E HN 0.157 nan 8.360 nan 0.000 0.417 30 N N 1.949 120.659 118.700 0.016 0.000 2.514 30 N HA 0.306 5.047 4.740 0.002 0.000 0.277 30 N C -0.406 175.126 175.510 0.037 0.000 1.126 30 N CA -0.052 52.997 53.050 -0.002 0.000 0.978 30 N CB 0.907 39.381 38.487 -0.023 0.000 1.106 30 N HN 0.276 nan 8.380 nan 0.000 0.461 31 I N 2.346 122.966 120.570 0.083 0.000 2.545 31 I HA 0.402 4.573 4.170 0.002 0.000 0.292 31 I C -0.738 175.333 176.117 -0.077 0.000 1.040 31 I CA -0.611 60.701 61.300 0.019 0.000 1.068 31 I CB 1.991 39.995 38.000 0.007 0.000 1.251 31 I HN 0.335 nan 8.210 nan 0.000 0.424 32 I N 5.840 126.343 120.570 -0.112 0.000 2.411 32 I HA 0.243 4.414 4.170 0.002 0.000 0.284 32 I C -1.278 174.773 176.117 -0.110 0.000 1.012 32 I CA -0.686 60.509 61.300 -0.174 0.000 1.119 32 I CB 1.462 39.296 38.000 -0.276 0.000 1.261 32 I HN 0.452 nan 8.210 nan 0.000 0.448 33 Y N 7.314 127.435 120.300 -0.299 0.000 2.330 33 Y HA 0.592 5.144 4.550 0.002 0.000 0.336 33 Y C -0.787 175.054 175.900 -0.098 0.000 1.036 33 Y CA -0.589 57.397 58.100 -0.191 0.000 1.125 33 Y CB 1.342 39.648 38.460 -0.256 0.000 1.194 33 Y HN 0.214 nan 8.280 nan 0.000 0.469 34 V N 6.025 125.596 119.914 -0.570 0.000 2.380 34 V HA 0.503 4.624 4.120 0.002 0.000 0.286 34 V C 0.055 175.776 176.094 -0.621 0.000 1.015 34 V CA -0.574 61.440 62.300 -0.477 0.000 0.834 34 V CB 1.338 32.998 31.823 -0.272 0.000 1.009 34 V HN 1.010 nan 8.190 nan 0.000 0.428 35 G N 1.793 110.274 108.800 -0.531 0.000 2.522 35 G HA2 0.404 4.365 3.960 0.002 0.000 0.318 35 G HA3 0.404 4.365 3.960 0.002 0.000 0.318 35 G C -0.258 174.586 174.900 -0.093 0.000 1.192 35 G CA -0.368 44.577 45.100 -0.258 0.000 0.988 35 G HN 0.710 nan 8.290 nan 0.000 0.480 36 D N 2.476 122.827 120.400 -0.081 0.000 2.745 36 D HA 0.047 4.688 4.640 0.002 0.000 0.229 36 D C 1.802 178.134 176.300 0.055 0.000 1.088 36 D CA -0.007 53.982 54.000 -0.017 0.000 1.054 36 D CB 0.019 40.853 40.800 0.056 0.000 1.132 36 D HN 0.225 nan 8.370 nan 0.000 0.464 37 T N 0.222 114.828 114.554 0.086 0.000 2.822 37 T HA -0.223 4.129 4.350 0.002 0.000 0.270 37 T C 1.740 176.500 174.700 0.100 0.000 1.064 37 T CA 0.970 63.156 62.100 0.145 0.000 1.131 37 T CB -0.023 68.997 68.868 0.253 0.000 0.858 37 T HN 0.362 nan 8.240 nan 0.000 0.483 38 K N 0.894 121.323 120.400 0.048 0.000 2.103 38 K HA -0.050 4.271 4.320 0.002 0.000 0.207 38 K C 2.073 178.686 176.600 0.022 0.000 1.048 38 K CA 1.108 57.405 56.287 0.018 0.000 0.930 38 K CB 0.032 32.515 32.500 -0.028 0.000 0.716 38 K HN 0.236 nan 8.250 nan 0.000 0.444 39 R N -0.620 119.906 120.500 0.043 0.000 2.359 39 R HA 0.114 4.455 4.340 0.002 0.000 0.231 39 R C 0.207 176.676 176.300 0.281 0.000 0.913 39 R CA -0.376 55.762 56.100 0.063 0.000 1.075 39 R CB 0.187 30.387 30.300 -0.167 0.000 1.087 39 R HN 0.131 nan 8.270 nan 0.000 0.515 40 C N 2.886 122.340 119.300 0.256 0.000 2.601 40 C HA 0.350 4.811 4.460 0.002 0.000 0.409 40 C C -1.673 173.431 174.990 0.190 0.000 1.293 40 C CA -1.712 57.462 59.018 0.259 0.000 2.101 40 C CB 0.216 28.056 27.740 0.166 0.000 2.639 40 C HN 0.317 nan 8.230 nan 0.000 0.592 41 P HA 0.245 nan 4.420 nan 0.000 0.284 41 P C -0.718 176.799 177.300 0.362 0.000 1.258 41 P CA -0.155 63.077 63.100 0.219 0.000 0.824 41 P CB 0.713 32.482 31.700 0.114 0.000 1.038 42 Y N 0.154 120.509 120.300 0.092 0.000 2.497 42 Y HA 0.137 4.688 4.550 0.002 0.000 0.265 42 Y C 2.591 178.528 175.900 0.063 0.000 1.111 42 Y CA 0.786 58.947 58.100 0.102 0.000 1.288 42 Y CB -1.098 37.427 38.460 0.109 0.000 1.082 42 Y HN 0.490 nan 8.280 nan 0.000 0.536 43 G N 1.796 110.719 108.800 0.206 0.000 2.513 43 G HA2 -0.244 3.717 3.960 0.002 0.000 0.219 43 G HA3 -0.244 3.717 3.960 0.002 0.000 0.219 43 G C -0.648 174.306 174.900 0.090 0.000 1.160 43 G CA 1.169 46.339 45.100 0.116 0.000 0.767 43 G HN 0.307 nan 8.290 nan 0.000 0.571 44 P HA 0.167 nan 4.420 nan 0.000 0.268 44 P C 0.131 177.461 177.300 0.049 0.000 1.329 44 P CA -0.181 62.955 63.100 0.059 0.000 0.899 44 P CB 0.280 32.012 31.700 0.054 0.000 1.378 45 R N 0.001 120.533 120.500 0.054 0.000 2.573 45 R HA 0.600 4.941 4.340 0.002 0.000 0.272 45 R C -2.636 173.654 176.300 -0.016 0.000 1.009 45 R CA -2.490 53.623 56.100 0.021 0.000 1.059 45 R CB -1.099 29.215 30.300 0.023 0.000 1.112 45 R HN -0.207 nan 8.270 nan 0.000 0.517 46 P HA -0.154 nan 4.420 nan 0.000 0.261 46 P C 0.175 177.420 177.300 -0.091 0.000 1.165 46 P CA 0.541 63.609 63.100 -0.054 0.000 0.759 46 P CB 0.534 32.199 31.700 -0.058 0.000 0.772 47 E N 3.435 123.599 120.200 -0.060 0.000 2.070 47 E HA -0.281 4.071 4.350 0.002 0.000 0.197 47 E C 0.894 177.438 176.600 -0.093 0.000 1.004 47 E CA 1.448 57.813 56.400 -0.058 0.000 0.805 47 E CB -0.031 29.653 29.700 -0.026 0.000 0.744 47 E HN 0.515 nan 8.360 nan 0.000 0.451 48 E N -0.159 119.984 120.200 -0.096 0.000 2.418 48 E HA -0.114 4.237 4.350 0.002 0.000 0.197 48 E C 1.815 178.287 176.600 -0.214 0.000 1.026 48 E CA 0.407 56.743 56.400 -0.107 0.000 0.862 48 E CB 0.135 29.792 29.700 -0.071 0.000 0.799 48 E HN 0.422 nan 8.360 nan 0.000 0.518 49 E N 0.399 120.409 120.200 -0.316 0.000 2.033 49 E HA -0.130 4.221 4.350 0.002 0.000 0.189 49 E C 2.452 178.433 176.600 -1.033 0.000 0.979 49 E CA 1.361 57.362 56.400 -0.664 0.000 0.802 49 E CB -0.060 29.318 29.700 -0.536 0.000 0.763 49 E HN 0.203 nan 8.360 nan 0.000 0.449 50 V N 0.515 120.048 119.914 -0.636 0.000 2.469 50 V HA -0.215 3.906 4.120 0.002 0.000 0.251 50 V C 2.308 178.281 176.094 -0.202 0.000 1.064 50 V CA 1.467 63.477 62.300 -0.483 0.000 1.066 50 V CB -0.647 31.084 31.823 -0.154 0.000 0.667 50 V HN 0.132 nan 8.190 nan 0.000 0.461 51 L N 0.625 121.760 121.223 -0.147 0.000 2.093 51 L HA -0.103 4.238 4.340 0.002 0.000 0.208 51 L C 2.616 179.559 176.870 0.122 0.000 1.085 51 L CA 2.530 57.384 54.840 0.023 0.000 0.755 51 L CB -0.902 41.184 42.059 0.046 0.000 0.904 51 L HN 0.581 nan 8.230 nan 0.000 0.435 52 Q N -1.846 117.925 119.800 -0.049 0.000 2.083 52 Q HA -0.205 4.137 4.340 0.002 0.000 0.198 52 Q C 2.024 178.164 176.000 0.234 0.000 0.969 52 Q CA 1.480 57.320 55.803 0.062 0.000 0.838 52 Q CB -0.228 28.472 28.738 -0.065 0.000 0.900 52 Q HN 0.571 nan 8.270 nan 0.000 0.436 53 Y N 0.447 120.792 120.300 0.076 0.000 2.293 53 Y HA -0.056 4.495 4.550 0.002 0.000 0.291 53 Y C 2.460 178.478 175.900 0.197 0.000 1.137 53 Y CA 1.316 59.477 58.100 0.102 0.000 1.202 53 Y CB -0.970 37.479 38.460 -0.019 0.000 0.990 53 Y HN 0.119 nan 8.280 nan 0.000 0.537 54 T N -1.200 113.555 114.554 0.336 0.000 2.821 54 T HA -0.196 4.155 4.350 0.002 0.000 0.267 54 T C 1.609 176.383 174.700 0.123 0.000 1.046 54 T CA 1.251 63.476 62.100 0.208 0.000 1.139 54 T CB -0.502 68.428 68.868 0.103 0.000 0.871 54 T HN 0.445 nan 8.240 nan 0.000 0.454 55 W N 1.682 123.049 121.300 0.112 0.000 2.436 55 W HA 0.012 4.673 4.660 0.002 0.000 0.284 55 W C 2.376 178.958 176.519 0.106 0.000 1.225 55 W CA 0.446 57.843 57.345 0.087 0.000 1.271 55 W CB 0.045 29.541 29.460 0.061 0.000 1.114 55 W HN 0.354 nan 8.180 nan 0.000 0.559 56 E N 0.202 120.634 120.200 0.386 0.000 2.015 56 E HA -0.240 4.111 4.350 0.002 0.000 0.191 56 E C 2.122 178.874 176.600 0.252 0.000 0.991 56 E CA 1.551 58.124 56.400 0.290 0.000 0.802 56 E CB -0.680 29.168 29.700 0.246 0.000 0.759 56 E HN 0.239 nan 8.360 nan 0.000 0.447 57 L N 0.795 122.137 121.223 0.199 0.000 1.997 57 L HA -0.276 4.066 4.340 0.002 0.000 0.216 57 L C 2.671 179.640 176.870 0.166 0.000 1.074 57 L CA 1.575 56.493 54.840 0.130 0.000 0.763 57 L CB -0.914 41.187 42.059 0.069 0.000 0.890 57 L HN 0.232 nan 8.230 nan 0.000 0.434 58 T N -0.385 114.244 114.554 0.125 0.000 2.580 58 T HA -0.234 4.117 4.350 0.002 0.000 0.265 58 T C 1.588 176.394 174.700 0.177 0.000 1.063 58 T CA 2.096 64.248 62.100 0.085 0.000 1.170 58 T CB -0.616 68.212 68.868 -0.067 0.000 0.863 58 T HN 0.433 nan 8.240 nan 0.000 0.418 59 N N -0.169 118.689 118.700 0.263 0.000 2.192 59 N HA -0.178 4.563 4.740 0.002 0.000 0.188 59 N C 1.727 177.346 175.510 0.182 0.000 1.013 59 N CA 1.212 54.406 53.050 0.240 0.000 0.863 59 N CB -0.293 38.351 38.487 0.261 0.000 0.990 59 N HN 0.413 nan 8.380 nan 0.000 0.430 60 Y N 2.084 122.451 120.300 0.111 0.000 2.014 60 Y HA -0.221 4.330 4.550 0.002 0.000 0.270 60 Y C 2.140 178.110 175.900 0.118 0.000 1.145 60 Y CA 1.554 59.711 58.100 0.094 0.000 1.106 60 Y CB -0.556 37.952 38.460 0.081 0.000 0.968 60 Y HN -0.033 nan 8.280 nan 0.000 0.484 61 L N -0.193 121.199 121.223 0.282 0.000 2.079 61 L HA -0.269 4.072 4.340 0.002 0.000 0.210 61 L C 2.446 179.382 176.870 0.109 0.000 1.081 61 L CA 1.233 56.209 54.840 0.228 0.000 0.752 61 L CB -0.649 41.524 42.059 0.189 0.000 0.896 61 L HN 0.371 nan 8.230 nan 0.000 0.433 62 L N -0.707 120.569 121.223 0.088 0.000 2.275 62 L HA -0.155 4.186 4.340 0.002 0.000 0.215 62 L C 1.406 178.298 176.870 0.036 0.000 1.119 62 L CA 1.097 55.980 54.840 0.071 0.000 0.790 62 L CB -0.179 41.940 42.059 0.099 0.000 0.919 62 L HN 0.308 nan 8.230 nan 0.000 0.443 63 E N -1.109 119.073 120.200 -0.029 0.000 2.693 63 E HA 0.098 4.449 4.350 0.002 0.000 0.214 63 E C 0.429 176.911 176.600 -0.197 0.000 0.990 63 E CA -0.180 56.173 56.400 -0.078 0.000 1.047 63 E CB 0.526 30.195 29.700 -0.053 0.000 1.039 63 E HN 0.338 nan 8.360 nan 0.000 0.475 64 N N -0.552 117.977 118.700 -0.285 0.000 2.149 64 N HA 0.081 4.822 4.740 0.002 0.000 0.229 64 N C -0.067 175.052 175.510 -0.651 0.000 1.284 64 N CA 0.313 53.052 53.050 -0.518 0.000 0.864 64 N CB 1.018 38.992 38.487 -0.854 0.000 1.169 64 N HN 0.120 nan 8.380 nan 0.000 0.478 65 H N -0.947 118.084 119.070 -0.065 0.000 2.931 65 H HA 0.293 4.850 4.556 0.002 0.000 0.331 65 H C -0.966 174.419 175.328 0.095 0.000 1.273 65 H CA -0.371 55.686 56.048 0.015 0.000 1.171 65 H CB 1.610 31.384 29.762 0.019 0.000 1.898 65 H HN -0.047 nan 8.280 nan 0.000 0.562 66 H N 1.252 120.395 119.070 0.122 0.000 2.423 66 H HA 0.281 4.838 4.556 0.002 0.000 0.237 66 H C -0.323 175.036 175.328 0.052 0.000 1.391 66 H CA -0.446 55.638 56.048 0.059 0.000 1.453 66 H CB -0.644 29.138 29.762 0.032 0.000 1.484 66 H HN 0.433 nan 8.280 nan 0.000 0.505 67 I N 0.216 120.733 120.570 -0.089 0.000 2.519 67 I HA 0.248 4.419 4.170 0.002 0.000 0.287 67 I C 0.885 176.892 176.117 -0.184 0.000 1.047 67 I CA -0.502 60.737 61.300 -0.101 0.000 1.381 67 I CB 1.650 39.625 38.000 -0.041 0.000 1.417 67 I HN 0.449 nan 8.210 nan 0.000 0.540 68 K N 5.062 125.387 120.400 -0.125 0.000 2.379 68 K HA 0.309 4.630 4.320 0.002 0.000 0.194 68 K C 0.236 176.796 176.600 -0.066 0.000 1.031 68 K CA 0.185 56.406 56.287 -0.111 0.000 1.037 68 K CB 0.453 32.912 32.500 -0.070 0.000 0.824 68 K HN 0.832 nan 8.250 nan 0.000 0.516 69 M N 0.945 120.514 119.600 -0.051 0.000 2.471 69 M HA 0.327 4.809 4.480 0.002 0.000 0.284 69 M C -2.335 173.948 176.300 -0.029 0.000 1.203 69 M CA -1.192 54.089 55.300 -0.032 0.000 0.915 69 M CB 2.255 34.844 32.600 -0.017 0.000 1.734 69 M HN 0.064 nan 8.290 nan 0.000 0.485 70 L N 4.454 125.660 121.223 -0.028 0.000 2.349 70 L HA 0.764 5.105 4.340 0.002 0.000 0.278 70 L C -1.889 174.964 176.870 -0.028 0.000 0.996 70 L CA -0.424 54.397 54.840 -0.031 0.000 0.825 70 L CB 1.983 44.015 42.059 -0.044 0.000 1.243 70 L HN 0.540 nan 8.230 nan 0.000 0.412 71 V N 6.645 126.549 119.914 -0.017 0.000 2.417 71 V HA 0.453 4.574 4.120 0.002 0.000 0.291 71 V C 0.163 176.252 176.094 -0.008 0.000 1.024 71 V CA -0.436 61.859 62.300 -0.007 0.000 0.861 71 V CB 1.581 33.413 31.823 0.014 0.000 0.985 71 V HN 0.608 nan 8.190 nan 0.000 0.436 72 I N 4.215 124.772 120.570 -0.020 0.000 2.291 72 I HA 0.321 4.493 4.170 0.002 0.000 0.290 72 I C 1.343 177.463 176.117 0.006 0.000 1.050 72 I CA -0.211 61.076 61.300 -0.022 0.000 1.245 72 I CB 1.419 39.391 38.000 -0.047 0.000 1.405 72 I HN 0.739 nan 8.210 nan 0.000 0.478 73 A N 4.788 127.630 122.820 0.038 0.000 2.067 73 A HA -0.075 4.247 4.320 0.002 0.000 0.217 73 A C 1.183 178.799 177.584 0.054 0.000 1.156 73 A CA 0.252 52.331 52.037 0.071 0.000 0.683 73 A CB -0.167 18.928 19.000 0.159 0.000 0.808 73 A HN 0.720 nan 8.150 nan 0.000 0.455 74 C N 1.344 120.657 119.300 0.023 0.000 2.482 74 C HA 0.234 4.696 4.460 0.002 0.000 0.378 74 C C 1.575 176.572 174.990 0.012 0.000 1.284 74 C CA -0.665 58.357 59.018 0.006 0.000 1.826 74 C CB -1.191 26.513 27.740 -0.060 0.000 2.473 74 C HN 0.595 nan 8.230 nan 0.000 0.562 75 N N 2.819 121.531 118.700 0.020 0.000 2.166 75 N HA -0.112 4.630 4.740 0.002 0.000 0.186 75 N C 1.565 177.096 175.510 0.035 0.000 1.019 75 N CA 1.745 54.816 53.050 0.035 0.000 0.856 75 N CB 0.010 38.535 38.487 0.064 0.000 0.993 75 N HN 0.751 nan 8.380 nan 0.000 0.426 76 T N 1.301 115.883 114.554 0.047 0.000 2.701 76 T HA -0.031 4.320 4.350 0.002 0.000 0.263 76 T C 2.121 176.878 174.700 0.095 0.000 1.040 76 T CA 1.244 63.392 62.100 0.082 0.000 1.147 76 T CB -0.291 68.655 68.868 0.129 0.000 0.865 76 T HN 0.302 nan 8.240 nan 0.000 0.426 77 A N 1.128 124.012 122.820 0.107 0.000 1.972 77 A HA -0.123 4.199 4.320 0.002 0.000 0.219 77 A C 2.502 180.103 177.584 0.028 0.000 1.169 77 A CA 2.014 54.120 52.037 0.115 0.000 0.635 77 A CB -1.144 17.919 19.000 0.105 0.000 0.810 77 A HN 0.478 nan 8.150 nan 0.000 0.446 78 T N 0.088 114.641 114.554 -0.003 0.000 2.770 78 T HA 0.047 4.398 4.350 0.002 0.000 0.263 78 T C 2.287 176.955 174.700 -0.054 0.000 1.039 78 T CA 1.420 63.494 62.100 -0.043 0.000 1.142 78 T CB -0.473 68.358 68.868 -0.061 0.000 0.868 78 T HN 0.597 nan 8.240 nan 0.000 0.435 79 A N 0.639 123.431 122.820 -0.047 0.000 1.986 79 A HA -0.068 4.253 4.320 0.002 0.000 0.220 79 A C 2.158 179.727 177.584 -0.026 0.000 1.171 79 A CA 1.497 53.502 52.037 -0.054 0.000 0.640 79 A CB -0.629 18.360 19.000 -0.018 0.000 0.811 79 A HN 0.551 nan 8.150 nan 0.000 0.451 80 I N -2.107 118.461 120.570 -0.004 0.000 3.039 80 I HA 0.089 4.260 4.170 0.002 0.000 0.270 80 I C 2.519 178.636 176.117 -0.000 0.000 1.150 80 I CA 0.881 62.184 61.300 0.004 0.000 1.448 80 I CB 0.084 38.095 38.000 0.019 0.000 1.197 80 I HN 0.239 nan 8.210 nan 0.000 0.450 81 A N 0.122 122.934 122.820 -0.014 0.000 2.115 81 A HA 0.077 4.398 4.320 0.002 0.000 0.211 81 A C 1.972 179.497 177.584 -0.099 0.000 1.169 81 A CA 0.148 52.154 52.037 -0.052 0.000 0.787 81 A CB -0.359 18.590 19.000 -0.086 0.000 0.858 81 A HN 0.269 nan 8.150 nan 0.000 0.474 82 L N 1.009 122.180 121.223 -0.085 0.000 1.965 82 L HA -0.300 4.041 4.340 0.002 0.000 0.226 82 L C 1.824 178.648 176.870 -0.078 0.000 1.083 82 L CA 2.858 57.642 54.840 -0.095 0.000 0.790 82 L CB -0.831 41.181 42.059 -0.079 0.000 0.898 82 L HN 0.471 nan 8.230 nan 0.000 0.439 83 D N -0.428 119.945 120.400 -0.045 0.000 2.154 83 D HA -0.254 4.387 4.640 0.002 0.000 0.190 83 D C 1.639 177.943 176.300 0.007 0.000 1.003 83 D CA 2.132 56.121 54.000 -0.018 0.000 0.849 83 D CB -0.469 40.328 40.800 -0.005 0.000 0.942 83 D HN 0.580 nan 8.370 nan 0.000 0.446 84 D N 0.870 121.288 120.400 0.029 0.000 2.088 84 D HA -0.133 4.508 4.640 0.002 0.000 0.191 84 D C 2.281 178.650 176.300 0.115 0.000 0.992 84 D CA 0.724 54.799 54.000 0.124 0.000 0.831 84 D CB -0.503 40.430 40.800 0.222 0.000 0.973 84 D HN 0.262 nan 8.370 nan 0.000 0.447 85 I N 0.605 121.089 120.570 -0.143 0.000 2.208 85 I HA -0.319 3.853 4.170 0.002 0.000 0.245 85 I C 2.481 178.513 176.117 -0.143 0.000 1.097 85 I CA 1.248 62.305 61.300 -0.405 0.000 1.363 85 I CB -0.380 37.214 38.000 -0.677 0.000 1.051 85 I HN 0.087 nan 8.210 nan 0.000 0.413 86 Q N 0.872 120.617 119.800 -0.091 0.000 1.956 86 Q HA -0.268 4.074 4.340 0.002 0.000 0.208 86 Q C 2.296 178.301 176.000 0.009 0.000 0.998 86 Q CA 2.273 58.051 55.803 -0.041 0.000 0.855 86 Q CB -0.416 28.303 28.738 -0.033 0.000 0.928 86 Q HN 0.593 nan 8.270 nan 0.000 0.418 87 R N 0.115 120.635 120.500 0.034 0.000 2.200 87 R HA -0.063 4.278 4.340 0.002 0.000 0.234 87 R C 2.047 178.399 176.300 0.086 0.000 1.127 87 R CA 1.468 57.600 56.100 0.054 0.000 0.989 87 R CB -0.256 30.077 30.300 0.055 0.000 0.869 87 R HN 0.026 nan 8.270 nan 0.000 0.459 88 S N 1.011 116.792 115.700 0.135 0.000 2.327 88 S HA 0.060 4.531 4.470 0.002 0.000 0.213 88 S C 0.938 175.633 174.600 0.158 0.000 1.032 88 S CA 0.383 58.707 58.200 0.206 0.000 0.960 88 S CB 0.066 63.547 63.200 0.469 0.000 0.900 88 S HN 0.049 nan 8.310 nan 0.000 0.469 89 V N 1.897 121.884 119.914 0.122 0.000 2.843 89 V HA 0.258 4.379 4.120 0.002 0.000 0.305 89 V C 1.625 177.748 176.094 0.048 0.000 1.065 89 V CA 0.421 62.769 62.300 0.079 0.000 1.116 89 V CB 0.826 32.662 31.823 0.021 0.000 0.968 89 V HN 0.541 nan 8.190 nan 0.000 0.487 90 G N 3.584 112.410 108.800 0.044 0.000 2.880 90 G HA2 0.159 4.121 3.960 0.002 0.000 0.209 90 G HA3 0.159 4.121 3.960 0.002 0.000 0.209 90 G C 0.517 175.426 174.900 0.015 0.000 1.157 90 G CA 0.108 45.227 45.100 0.031 0.000 0.779 90 G HN 0.730 nan 8.290 nan 0.000 0.539 91 I N -2.321 118.250 120.570 0.002 0.000 2.924 91 I HA 0.598 4.769 4.170 0.002 0.000 0.316 91 I C -2.654 173.458 176.117 -0.008 0.000 1.014 91 I CA -2.937 58.356 61.300 -0.012 0.000 1.106 91 I CB 1.312 39.290 38.000 -0.036 0.000 1.311 91 I HN -0.288 nan 8.210 nan 0.000 0.502 92 P HA 0.229 nan 4.420 nan 0.000 0.271 92 P C -1.036 176.254 177.300 -0.015 0.000 1.216 92 P CA -0.075 63.024 63.100 -0.001 0.000 0.776 92 P CB 0.950 32.656 31.700 0.010 0.000 0.881 93 V N 3.987 123.889 119.914 -0.020 0.000 2.588 93 V HA 0.402 4.524 4.120 0.002 0.000 0.304 93 V C -0.204 175.871 176.094 -0.032 0.000 1.042 93 V CA -0.615 61.663 62.300 -0.037 0.000 0.877 93 V CB 2.332 34.120 31.823 -0.059 0.000 0.996 93 V HN 0.199 nan 8.190 nan 0.000 0.425 94 V N 3.218 123.113 119.914 -0.031 0.000 2.588 94 V HA 0.840 4.961 4.120 0.002 0.000 0.304 94 V C 0.589 176.664 176.094 -0.031 0.000 1.042 94 V CA -0.243 62.042 62.300 -0.025 0.000 0.877 94 V CB 1.875 33.691 31.823 -0.011 0.000 0.996 94 V HN 0.975 nan 8.190 nan 0.000 0.425 95 G N 1.532 110.309 108.800 -0.039 0.000 2.491 95 G HA2 0.522 4.483 3.960 0.002 0.000 0.327 95 G HA3 0.522 4.483 3.960 0.002 0.000 0.327 95 G C 0.661 175.542 174.900 -0.032 0.000 1.189 95 G CA -0.034 45.040 45.100 -0.044 0.000 0.956 95 G HN 0.997 nan 8.290 nan 0.000 0.491 96 V N -1.139 118.761 119.914 -0.024 0.000 3.623 96 V HA 0.248 4.370 4.120 0.002 0.000 0.271 96 V C 1.705 177.798 176.094 -0.002 0.000 1.248 96 V CA 0.484 62.787 62.300 0.005 0.000 1.156 96 V CB -0.995 30.848 31.823 0.033 0.000 0.870 96 V HN 0.618 nan 8.190 nan 0.000 0.453 97 I N -0.816 119.689 120.570 -0.109 0.000 2.512 97 I HA -0.015 4.156 4.170 0.002 0.000 0.247 97 I C 2.710 178.732 176.117 -0.157 0.000 1.094 97 I CA 0.549 61.676 61.300 -0.288 0.000 1.427 97 I CB -0.284 37.354 38.000 -0.604 0.000 1.149 97 I HN 0.197 nan 8.210 nan 0.000 0.438 98 Q N 0.891 120.622 119.800 -0.115 0.000 2.112 98 Q HA -0.187 4.154 4.340 0.002 0.000 0.206 98 Q C -0.286 175.713 176.000 -0.002 0.000 0.987 98 Q CA 1.937 57.708 55.803 -0.055 0.000 0.858 98 Q CB -1.817 26.892 28.738 -0.048 0.000 0.905 98 Q HN 0.400 nan 8.270 nan 0.000 0.420 99 P HA -0.097 nan 4.420 nan 0.000 0.216 99 P C 1.309 178.645 177.300 0.060 0.000 1.153 99 P CA 1.860 64.977 63.100 0.029 0.000 0.848 99 P CB -0.351 31.364 31.700 0.024 0.000 0.787 100 G N -0.214 108.651 108.800 0.109 0.000 2.422 100 G HA2 -0.178 3.783 3.960 0.002 0.000 0.218 100 G HA3 -0.178 3.783 3.960 0.002 0.000 0.218 100 G C 1.601 176.590 174.900 0.148 0.000 1.140 100 G CA 0.812 46.001 45.100 0.148 0.000 0.775 100 G HN 0.292 nan 8.290 nan 0.000 0.545 101 A N 0.712 123.633 122.820 0.169 0.000 1.873 101 A HA 0.023 4.344 4.320 0.002 0.000 0.215 101 A C 2.326 179.954 177.584 0.073 0.000 1.186 101 A CA 1.708 53.827 52.037 0.136 0.000 0.616 101 A CB -0.481 18.582 19.000 0.105 0.000 0.823 101 A HN 0.311 nan 8.150 nan 0.000 0.442 102 R N -0.629 119.901 120.500 0.050 0.000 2.083 102 R HA -0.163 4.178 4.340 0.002 0.000 0.237 102 R C 2.410 178.729 176.300 0.031 0.000 1.137 102 R CA 1.445 57.563 56.100 0.030 0.000 0.951 102 R CB -0.396 29.914 30.300 0.018 0.000 0.851 102 R HN 0.507 nan 8.270 nan 0.000 0.434 103 A N 0.508 123.351 122.820 0.038 0.000 1.877 103 A HA -0.136 4.185 4.320 0.002 0.000 0.216 103 A C 2.314 179.915 177.584 0.030 0.000 1.186 103 A CA 1.752 53.808 52.037 0.031 0.000 0.620 103 A CB -0.745 18.276 19.000 0.034 0.000 0.822 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 A N -0.133 122.710 122.820 0.037 0.000 1.902 104 A HA -0.108 4.213 4.320 0.002 0.000 0.217 104 A C 2.111 179.713 177.584 0.030 0.000 1.181 104 A CA 1.581 53.637 52.037 0.031 0.000 0.623 104 A CB -0.634 18.387 19.000 0.036 0.000 0.818 104 A HN 0.497 nan 8.150 nan 0.000 0.443 105 I N -0.598 119.992 120.570 0.033 0.000 2.361 105 I HA -0.233 3.938 4.170 0.002 0.000 0.251 105 I C 2.594 178.724 176.117 0.021 0.000 1.133 105 I CA 1.445 62.761 61.300 0.027 0.000 1.413 105 I CB -0.143 37.872 38.000 0.026 0.000 1.073 105 I HN 0.264 nan 8.210 nan 0.000 0.424 106 K N 1.122 121.534 120.400 0.020 0.000 2.007 106 K HA -0.113 4.208 4.320 0.002 0.000 0.206 106 K C 2.020 178.630 176.600 0.016 0.000 1.047 106 K CA 2.104 58.400 56.287 0.016 0.000 0.937 106 K CB -0.325 32.184 32.500 0.015 0.000 0.718 106 K HN 0.341 nan 8.250 nan 0.000 0.438 107 V N -0.692 119.233 119.914 0.018 0.000 3.129 107 V HA 0.053 4.175 4.120 0.002 0.000 0.259 107 V C 1.346 177.451 176.094 0.019 0.000 1.116 107 V CA 0.712 63.022 62.300 0.017 0.000 1.127 107 V CB -0.727 31.105 31.823 0.016 0.000 0.742 107 V HN 0.184 nan 8.190 nan 0.000 0.474 108 T N 0.830 115.397 114.554 0.021 0.000 2.930 108 T HA 0.129 4.481 4.350 0.002 0.000 0.306 108 T C 0.620 175.333 174.700 0.023 0.000 1.045 108 T CA 0.431 62.545 62.100 0.025 0.000 1.134 108 T CB 0.773 69.660 68.868 0.032 0.000 0.961 108 T HN 0.500 nan 8.240 nan 0.000 0.545 109 D N 2.025 122.439 120.400 0.023 0.000 2.490 109 D HA 0.023 4.664 4.640 0.002 0.000 0.244 109 D C 1.832 178.143 176.300 0.018 0.000 0.979 109 D CA 0.757 54.767 54.000 0.017 0.000 0.924 109 D CB 0.023 40.830 40.800 0.012 0.000 1.075 109 D HN 0.852 nan 8.370 nan 0.000 0.488 110 N N 0.374 119.091 118.700 0.029 0.000 2.336 110 N HA -0.041 4.700 4.740 0.002 0.000 0.189 110 N C -0.145 175.392 175.510 0.045 0.000 1.113 110 N CA 0.035 53.105 53.050 0.033 0.000 0.858 110 N CB 0.287 38.800 38.487 0.043 0.000 0.970 110 N HN -0.067 nan 8.380 nan 0.000 0.471 111 Q N -0.453 119.378 119.800 0.052 0.000 2.494 111 Q HA -0.227 4.114 4.340 0.002 0.000 0.266 111 Q C -1.052 175.014 176.000 0.109 0.000 1.053 111 Q CA 0.805 56.642 55.803 0.057 0.000 1.029 111 Q CB -1.842 26.912 28.738 0.027 0.000 1.423 111 Q HN 0.601 nan 8.270 nan 0.000 0.516 112 H N 0.338 119.407 119.070 -0.001 0.000 2.638 112 H HA 0.545 5.102 4.556 0.002 0.000 0.303 112 H C -0.710 174.616 175.328 -0.004 0.000 1.034 112 H CA -0.841 55.205 56.048 -0.003 0.000 1.225 112 H CB 0.246 30.005 29.762 -0.006 0.000 1.394 112 H HN 0.170 nan 8.280 nan 0.000 0.477 113 I N 3.761 124.380 120.570 0.081 0.000 2.404 113 I HA 0.403 4.574 4.170 0.002 0.000 0.293 113 I C 0.838 176.911 176.117 -0.074 0.000 0.992 113 I CA -0.942 60.349 61.300 -0.014 0.000 1.149 113 I CB 2.160 40.174 38.000 0.024 0.000 1.315 113 I HN 0.588 nan 8.210 nan 0.000 0.446 114 G N 4.883 113.616 108.800 -0.112 0.000 2.410 114 G HA2 0.671 4.632 3.960 0.002 0.000 0.330 114 G HA3 0.671 4.632 3.960 0.002 0.000 0.330 114 G C -1.040 173.789 174.900 -0.119 0.000 1.142 114 G CA -0.392 44.636 45.100 -0.119 0.000 0.902 114 G HN 0.354 nan 8.290 nan 0.000 0.491 115 V N 2.107 121.945 119.914 -0.127 0.000 2.623 115 V HA 0.536 4.658 4.120 0.002 0.000 0.304 115 V C -0.072 175.941 176.094 -0.134 0.000 1.054 115 V CA -0.640 61.535 62.300 -0.208 0.000 0.882 115 V CB 1.288 32.943 31.823 -0.281 0.000 1.002 115 V HN 0.840 nan 8.190 nan 0.000 0.424 116 I N 1.421 121.932 120.570 -0.098 0.000 2.740 116 I HA 1.106 5.277 4.170 0.002 0.000 0.303 116 I C 0.265 176.460 176.117 0.130 0.000 1.044 116 I CA -0.484 60.838 61.300 0.037 0.000 1.064 116 I CB 2.300 40.344 38.000 0.074 0.000 1.249 116 I HN 0.785 nan 8.210 nan 0.000 0.433 117 G N 2.057 110.977 108.800 0.200 0.000 2.341 117 G HA2 0.434 4.395 3.960 0.002 0.000 0.299 117 G HA3 0.434 4.395 3.960 0.002 0.000 0.299 117 G C -0.749 174.240 174.900 0.149 0.000 1.274 117 G CA -0.107 45.068 45.100 0.124 0.000 0.853 117 G HN 0.909 nan 8.290 nan 0.000 0.493 118 T N -1.276 113.325 114.554 0.078 0.000 2.766 118 T HA 0.358 4.710 4.350 0.002 0.000 0.295 118 T C 1.095 175.836 174.700 0.068 0.000 1.024 118 T CA 0.501 62.649 62.100 0.080 0.000 1.018 118 T CB 1.290 70.192 68.868 0.056 0.000 1.002 118 T HN 0.410 nan 8.240 nan 0.000 0.532 119 E N 1.075 121.309 120.200 0.057 0.000 2.070 119 E HA -0.185 4.166 4.350 0.002 0.000 0.197 119 E C 2.087 178.716 176.600 0.048 0.000 1.004 119 E CA 1.610 58.037 56.400 0.045 0.000 0.805 119 E CB -0.557 29.165 29.700 0.037 0.000 0.744 119 E HN 0.737 nan 8.360 nan 0.000 0.451 120 N N -0.186 118.546 118.700 0.053 0.000 2.069 120 N HA -0.125 4.617 4.740 0.002 0.000 0.191 120 N C 1.850 177.395 175.510 0.058 0.000 1.031 120 N CA 1.631 54.712 53.050 0.052 0.000 0.852 120 N CB -0.083 38.440 38.487 0.060 0.000 1.018 120 N HN 0.096 nan 8.380 nan 0.000 0.423 121 T N 1.903 116.501 114.554 0.072 0.000 2.674 121 T HA -0.085 4.266 4.350 0.002 0.000 0.265 121 T C 1.950 176.717 174.700 0.112 0.000 1.039 121 T CA 0.766 62.924 62.100 0.098 0.000 1.150 121 T CB -0.132 68.812 68.868 0.126 0.000 0.864 121 T HN 0.141 nan 8.240 nan 0.000 0.427 122 I N 0.936 121.563 120.570 0.096 0.000 2.226 122 I HA -0.096 4.075 4.170 0.002 0.000 0.245 122 I C 2.395 178.551 176.117 0.064 0.000 1.100 122 I CA 1.456 62.806 61.300 0.084 0.000 1.374 122 I CB -0.933 37.100 38.000 0.054 0.000 1.057 122 I HN 0.133 nan 8.210 nan 0.000 0.413 123 K N 1.312 121.741 120.400 0.050 0.000 2.147 123 K HA -0.101 4.220 4.320 0.002 0.000 0.205 123 K C 2.182 178.803 176.600 0.035 0.000 1.049 123 K CA 1.318 57.627 56.287 0.037 0.000 0.936 123 K CB -0.384 32.134 32.500 0.029 0.000 0.722 123 K HN 0.433 nan 8.250 nan 0.000 0.446 124 S N 0.406 116.129 115.700 0.039 0.000 2.474 124 S HA -0.112 4.360 4.470 0.002 0.000 0.235 124 S C 0.651 175.267 174.600 0.027 0.000 0.997 124 S CA 0.775 58.991 58.200 0.027 0.000 0.949 124 S CB -0.366 62.846 63.200 0.021 0.000 0.766 124 S HN 0.339 nan 8.310 nan 0.000 0.517 125 N N 0.493 119.220 118.700 0.045 0.000 2.857 125 N HA -0.255 4.486 4.740 0.002 0.000 0.242 125 N C 1.035 176.570 175.510 0.041 0.000 0.983 125 N CA 1.046 54.125 53.050 0.049 0.000 0.934 125 N CB -1.794 36.712 38.487 0.032 0.000 1.115 125 N HN 0.656 nan 8.380 nan 0.000 0.593 126 A N 0.161 122.988 122.820 0.012 0.000 1.903 126 A HA -0.231 4.090 4.320 0.002 0.000 0.219 126 A C 1.901 179.424 177.584 -0.103 0.000 1.191 126 A CA 2.006 54.000 52.037 -0.072 0.000 0.638 126 A CB -0.840 18.072 19.000 -0.147 0.000 0.823 126 A HN 0.437 nan 8.150 nan 0.000 0.451 127 Y N -0.676 119.627 120.300 0.004 0.000 2.114 127 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 127 Y C 2.553 178.457 175.900 0.007 0.000 1.143 127 Y CA 1.891 59.993 58.100 0.005 0.000 1.135 127 Y CB -0.401 38.062 38.460 0.005 0.000 0.980 127 Y HN 0.514 nan 8.280 nan 0.000 0.499 128 E N 0.076 120.377 120.200 0.170 0.000 2.110 128 E HA -0.212 4.140 4.350 0.002 0.000 0.193 128 E C 1.948 178.585 176.600 0.061 0.000 0.988 128 E CA 1.230 57.691 56.400 0.102 0.000 0.804 128 E CB 0.074 29.821 29.700 0.078 0.000 0.745 128 E HN 0.426 nan 8.360 nan 0.000 0.458 129 E N 0.088 120.311 120.200 0.038 0.000 2.106 129 E HA -0.177 4.175 4.350 0.002 0.000 0.192 129 E C 1.968 178.571 176.600 0.005 0.000 0.984 129 E CA 0.973 57.381 56.400 0.014 0.000 0.806 129 E CB -0.183 29.516 29.700 -0.001 0.000 0.750 129 E HN 0.351 nan 8.360 nan 0.000 0.458 130 A N 1.196 124.013 122.820 -0.006 0.000 1.898 130 A HA -0.116 4.206 4.320 0.002 0.000 0.216 130 A C 2.376 179.969 177.584 0.015 0.000 1.181 130 A CA 0.962 52.989 52.037 -0.017 0.000 0.620 130 A CB -0.675 18.286 19.000 -0.065 0.000 0.819 130 A HN 0.143 nan 8.150 nan 0.000 0.442 131 L N -0.624 120.628 121.223 0.048 0.000 2.046 131 L HA -0.151 4.190 4.340 0.002 0.000 0.208 131 L C 2.465 179.356 176.870 0.036 0.000 1.077 131 L CA 1.086 55.959 54.840 0.055 0.000 0.747 131 L CB -0.451 41.656 42.059 0.081 0.000 0.896 131 L HN 0.355 nan 8.230 nan 0.000 0.432 132 L N -0.791 120.452 121.223 0.033 0.000 2.217 132 L HA -0.075 4.266 4.340 0.002 0.000 0.211 132 L C 2.787 179.666 176.870 0.014 0.000 1.107 132 L CA 0.673 55.527 54.840 0.023 0.000 0.783 132 L CB -0.706 41.367 42.059 0.024 0.000 0.919 132 L HN 0.209 nan 8.230 nan 0.000 0.442 133 A N 0.217 123.044 122.820 0.010 0.000 1.972 133 A HA -0.125 4.196 4.320 0.002 0.000 0.219 133 A C 2.231 179.816 177.584 0.002 0.000 1.169 133 A CA 1.416 53.455 52.037 0.003 0.000 0.635 133 A CB -0.375 18.623 19.000 -0.003 0.000 0.810 133 A HN 0.373 nan 8.150 nan 0.000 0.446 134 L N -1.537 119.689 121.223 0.006 0.000 2.145 134 L HA 0.094 4.435 4.340 0.002 0.000 0.201 134 L C 0.696 177.570 176.870 0.007 0.000 1.075 134 L CA 0.619 55.462 54.840 0.005 0.000 0.773 134 L CB -0.017 42.046 42.059 0.007 0.000 0.936 134 L HN 0.371 nan 8.230 nan 0.000 0.451 135 N N -0.459 118.249 118.700 0.012 0.000 2.617 135 N HA 0.205 4.946 4.740 0.002 0.000 0.263 135 N C -2.258 173.260 175.510 0.014 0.000 1.074 135 N CA -1.994 51.063 53.050 0.012 0.000 0.841 135 N CB 1.511 40.008 38.487 0.016 0.000 1.221 135 N HN -0.207 nan 8.380 nan 0.000 0.529 136 P HA 0.013 nan 4.420 nan 0.000 0.228 136 P C -0.046 177.259 177.300 0.008 0.000 1.151 136 P CA 0.920 64.025 63.100 0.009 0.000 0.770 136 P CB 0.386 32.089 31.700 0.005 0.000 0.786 137 D N -1.186 119.219 120.400 0.007 0.000 2.339 137 D HA 0.074 4.715 4.640 0.002 0.000 0.217 137 D C 0.821 177.125 176.300 0.006 0.000 1.050 137 D CA 0.164 54.166 54.000 0.003 0.000 0.856 137 D CB 0.197 40.997 40.800 -0.000 0.000 0.922 137 D HN 0.239 nan 8.370 nan 0.000 0.518 138 L N 0.864 122.098 121.223 0.018 0.000 2.467 138 L HA 0.133 4.474 4.340 0.002 0.000 0.270 138 L C 0.653 177.544 176.870 0.034 0.000 1.205 138 L CA 0.219 55.078 54.840 0.031 0.000 0.828 138 L CB 0.506 42.592 42.059 0.044 0.000 1.101 138 L HN -0.390 nan 8.230 nan 0.000 0.479 139 K N 1.973 122.407 120.400 0.057 0.000 2.339 139 K HA 0.523 4.845 4.320 0.002 0.000 0.264 139 K C -1.277 175.438 176.600 0.192 0.000 0.986 139 K CA -0.528 55.802 56.287 0.071 0.000 0.866 139 K CB 2.005 34.461 32.500 -0.073 0.000 1.103 139 K HN 0.218 nan 8.250 nan 0.000 0.441 140 V N 3.074 123.065 119.914 0.129 0.000 2.459 140 V HA 0.267 4.388 4.120 0.002 0.000 0.295 140 V C -0.302 175.839 176.094 0.078 0.000 1.029 140 V CA -0.879 61.481 62.300 0.099 0.000 0.874 140 V CB 1.704 33.569 31.823 0.070 0.000 0.985 140 V HN 0.655 nan 8.190 nan 0.000 0.438 141 E N 3.705 123.921 120.200 0.026 0.000 2.158 141 E HA 0.453 4.804 4.350 0.002 0.000 0.271 141 E C -1.029 175.555 176.600 -0.027 0.000 0.911 141 E CA -0.532 55.864 56.400 -0.006 0.000 0.767 141 E CB 1.816 31.474 29.700 -0.070 0.000 1.120 141 E HN 0.594 nan 8.360 nan 0.000 0.405 142 N N 2.492 121.184 118.700 -0.013 0.000 2.361 142 N HA 0.531 5.272 4.740 0.002 0.000 0.302 142 N C -0.900 174.593 175.510 -0.029 0.000 1.074 142 N CA -0.676 52.365 53.050 -0.016 0.000 0.850 142 N CB 2.187 40.682 38.487 0.014 0.000 1.228 142 N HN 0.219 nan 8.380 nan 0.000 0.491 143 L N 1.153 122.355 121.223 -0.035 0.000 2.543 143 L HA 0.581 4.922 4.340 0.002 0.000 0.265 143 L C -1.237 175.620 176.870 -0.023 0.000 0.945 143 L CA -0.546 54.265 54.840 -0.047 0.000 0.869 143 L CB 1.671 43.680 42.059 -0.084 0.000 1.294 143 L HN 0.639 nan 8.230 nan 0.000 0.405 144 A N 3.447 126.256 122.820 -0.018 0.000 2.310 144 A HA 0.669 4.990 4.320 0.002 0.000 0.299 144 A C -0.456 177.117 177.584 -0.017 0.000 1.147 144 A CA -0.310 51.733 52.037 0.010 0.000 0.818 144 A CB 0.572 19.582 19.000 0.016 0.000 1.096 144 A HN 0.836 nan 8.150 nan 0.000 0.495 145 C N 4.298 123.604 119.300 0.010 0.000 3.335 145 C HA 0.329 4.790 4.460 0.002 0.000 0.217 145 C C -1.184 173.799 174.990 -0.011 0.000 1.330 145 C CA -0.659 58.326 59.018 -0.054 0.000 1.470 145 C CB 0.329 27.971 27.740 -0.163 0.000 1.806 145 C HN 0.812 nan 8.230 nan 0.000 0.468 146 P HA -0.115 nan 4.420 nan 0.000 0.223 146 P C 1.117 178.423 177.300 0.009 0.000 1.144 146 P CA 1.260 64.372 63.100 0.019 0.000 0.783 146 P CB 0.327 32.036 31.700 0.015 0.000 0.771 147 L N -1.504 119.702 121.223 -0.028 0.000 2.375 147 L HA 0.025 4.366 4.340 0.002 0.000 0.215 147 L C 2.702 179.567 176.870 -0.009 0.000 1.108 147 L CA 0.377 55.202 54.840 -0.025 0.000 0.830 147 L CB -0.649 41.364 42.059 -0.076 0.000 0.959 147 L HN -0.093 nan 8.230 nan 0.000 0.457 148 L N -0.658 120.525 121.223 -0.068 0.000 2.017 148 L HA -0.190 4.151 4.340 0.002 0.000 0.208 148 L C 2.610 179.556 176.870 0.127 0.000 1.073 148 L CA 0.977 55.779 54.840 -0.063 0.000 0.745 148 L CB -0.707 41.137 42.059 -0.357 0.000 0.894 148 L HN 0.044 nan 8.230 nan 0.000 0.432 149 V N 0.236 120.223 119.914 0.122 0.000 2.255 149 V HA -0.196 3.925 4.120 0.002 0.000 0.247 149 V C -0.043 176.116 176.094 0.108 0.000 1.051 149 V CA 2.274 64.584 62.300 0.017 0.000 1.018 149 V CB -1.503 30.217 31.823 -0.172 0.000 0.641 149 V HN 0.317 nan 8.190 nan 0.000 0.445 150 P HA -0.193 nan 4.420 nan 0.000 0.215 150 P C 1.733 179.122 177.300 0.148 0.000 1.157 150 P CA 1.530 64.697 63.100 0.111 0.000 0.868 150 P CB -0.156 31.598 31.700 0.089 0.000 0.788 151 F N 0.281 120.236 119.950 0.008 0.000 2.095 151 F HA -0.205 4.323 4.527 0.002 0.000 0.298 151 F C 1.980 177.803 175.800 0.038 0.000 1.104 151 F CA 1.452 59.435 58.000 -0.028 0.000 1.232 151 F CB -0.922 37.995 39.000 -0.137 0.000 0.987 151 F HN -0.313 nan 8.300 nan 0.000 0.475 152 V N 0.246 120.274 119.914 0.190 0.000 2.594 152 V HA -0.256 3.865 4.120 0.002 0.000 0.253 152 V C 1.476 177.799 176.094 0.381 0.000 1.069 152 V CA 2.071 64.530 62.300 0.265 0.000 1.082 152 V CB -0.702 31.340 31.823 0.366 0.000 0.680 152 V HN 0.364 nan 8.190 nan 0.000 0.469 153 E N -0.548 119.816 120.200 0.273 0.000 2.419 153 E HA 0.096 4.447 4.350 0.002 0.000 0.190 153 E C 1.267 177.888 176.600 0.035 0.000 1.040 153 E CA 0.002 56.504 56.400 0.171 0.000 0.900 153 E CB 0.231 30.033 29.700 0.170 0.000 1.054 153 E HN 0.442 nan 8.360 nan 0.000 0.462 154 S N 0.601 116.288 115.700 -0.023 0.000 2.597 154 S HA 0.278 4.749 4.470 0.002 0.000 0.224 154 S C 0.650 175.207 174.600 -0.072 0.000 0.955 154 S CA 0.185 58.340 58.200 -0.074 0.000 0.933 154 S CB 0.722 63.828 63.200 -0.157 0.000 0.788 154 S HN 0.490 nan 8.310 nan 0.000 0.488 155 G N 2.163 110.937 108.800 -0.043 0.000 2.730 155 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 155 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 155 G C -0.828 174.060 174.900 -0.021 0.000 1.343 155 G CA -1.190 43.882 45.100 -0.047 0.000 0.826 155 G HN 0.305 nan 8.290 nan 0.000 0.582 156 K N -0.418 119.941 120.400 -0.069 0.000 2.600 156 K HA 0.273 4.594 4.320 0.002 0.000 0.280 156 K C 0.358 176.909 176.600 -0.082 0.000 0.971 156 K CA 1.521 57.711 56.287 -0.162 0.000 1.053 156 K CB -0.024 32.378 32.500 -0.164 0.000 0.856 156 K HN 0.776 nan 8.250 nan 0.000 0.495 157 F N -0.499 119.402 119.950 -0.081 0.000 2.588 157 F HA 0.496 5.024 4.527 0.002 0.000 0.314 157 F C -0.515 175.296 175.800 0.018 0.000 1.069 157 F CA -1.591 56.377 58.000 -0.053 0.000 0.931 157 F CB 0.520 39.459 39.000 -0.100 0.000 1.260 157 F HN 0.110 nan 8.300 nan 0.000 0.465 158 L N 1.304 122.690 121.223 0.270 0.000 2.475 158 L HA 0.250 4.591 4.340 0.002 0.000 0.250 158 L C 0.565 177.612 176.870 0.296 0.000 1.224 158 L CA -0.301 54.646 54.840 0.178 0.000 0.821 158 L CB 0.292 42.429 42.059 0.129 0.000 1.141 158 L HN 0.662 nan 8.230 nan 0.000 0.494 159 D N -0.993 119.513 120.400 0.176 0.000 2.123 159 D HA -0.150 4.491 4.640 0.002 0.000 0.200 159 D C 1.849 178.231 176.300 0.136 0.000 0.976 159 D CA 0.983 55.086 54.000 0.171 0.000 0.831 159 D CB 0.093 40.949 40.800 0.093 0.000 0.974 159 D HN 0.526 nan 8.370 nan 0.000 0.469 160 Q N 0.103 119.963 119.800 0.099 0.000 2.084 160 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 160 Q C 1.603 177.635 176.000 0.053 0.000 0.978 160 Q CA 1.639 57.477 55.803 0.059 0.000 0.844 160 Q CB 0.002 28.767 28.738 0.046 0.000 0.898 160 Q HN 0.194 nan 8.270 nan 0.000 0.426 161 T N 0.802 115.426 114.554 0.116 0.000 2.708 161 T HA -0.140 4.211 4.350 0.002 0.000 0.266 161 T C 1.851 176.559 174.700 0.013 0.000 1.037 161 T CA 1.368 63.542 62.100 0.125 0.000 1.146 161 T CB -0.485 68.549 68.868 0.278 0.000 0.865 161 T HN 0.482 nan 8.240 nan 0.000 0.435 162 A N 2.189 125.062 122.820 0.089 0.000 1.917 162 A HA -0.212 4.109 4.320 0.002 0.000 0.219 162 A C 2.102 179.542 177.584 -0.240 0.000 1.182 162 A CA 1.991 53.934 52.037 -0.157 0.000 0.633 162 A CB -0.776 18.278 19.000 0.089 0.000 0.819 162 A HN 0.385 nan 8.150 nan 0.000 0.448 163 D N -0.238 120.095 120.400 -0.111 0.000 2.092 163 D HA -0.146 4.495 4.640 0.002 0.000 0.193 163 D C 1.945 178.105 176.300 -0.234 0.000 0.994 163 D CA 1.622 55.540 54.000 -0.137 0.000 0.828 163 D CB -0.569 40.200 40.800 -0.051 0.000 0.963 163 D HN 0.667 nan 8.370 nan 0.000 0.450 164 E N 0.016 120.101 120.200 -0.193 0.000 2.049 164 E HA -0.191 4.161 4.350 0.002 0.000 0.198 164 E C 2.149 178.560 176.600 -0.315 0.000 1.007 164 E CA 0.600 56.873 56.400 -0.211 0.000 0.809 164 E CB -0.148 29.469 29.700 -0.138 0.000 0.749 164 E HN 0.148 nan 8.360 nan 0.000 0.450 165 I N 0.522 120.821 120.570 -0.452 0.000 2.286 165 I HA -0.209 3.962 4.170 0.002 0.000 0.248 165 I C 2.076 177.874 176.117 -0.533 0.000 1.115 165 I CA 0.984 61.929 61.300 -0.593 0.000 1.392 165 I CB -0.020 37.267 38.000 -1.189 0.000 1.065 165 I HN -0.080 nan 8.210 nan 0.000 0.418 166 V N 0.909 120.503 119.914 -0.534 0.000 2.307 166 V HA -0.294 3.827 4.120 0.002 0.000 0.245 166 V C 2.561 178.288 176.094 -0.612 0.000 1.045 166 V CA 2.197 64.199 62.300 -0.497 0.000 1.024 166 V CB -0.803 30.777 31.823 -0.406 0.000 0.651 166 V HN 0.468 nan 8.190 nan 0.000 0.449 167 K N -0.268 119.681 120.400 -0.752 0.000 2.057 167 K HA -0.194 4.127 4.320 0.002 0.000 0.207 167 K C 2.098 178.497 176.600 -0.335 0.000 1.049 167 K CA 2.008 57.728 56.287 -0.945 0.000 0.931 167 K CB -0.313 31.804 32.500 -0.638 0.000 0.714 167 K HN 0.467 nan 8.250 nan 0.000 0.440 168 T N 0.408 114.821 114.554 -0.234 0.000 2.833 168 T HA -0.069 4.282 4.350 0.002 0.000 0.269 168 T C 1.870 176.588 174.700 0.030 0.000 1.054 168 T CA 1.643 63.711 62.100 -0.053 0.000 1.135 168 T CB -0.066 68.730 68.868 -0.120 0.000 0.869 168 T HN 0.251 nan 8.240 nan 0.000 0.466 169 S N 0.689 116.296 115.700 -0.155 0.000 2.406 169 S HA 0.156 4.627 4.470 0.002 0.000 0.224 169 S C 1.488 175.962 174.600 -0.210 0.000 1.030 169 S CA 0.484 58.572 58.200 -0.186 0.000 0.958 169 S CB -0.041 62.997 63.200 -0.270 0.000 0.811 169 S HN 0.187 nan 8.310 nan 0.000 0.489 170 L N 1.406 122.515 121.223 -0.190 0.000 2.640 170 L HA 0.243 4.584 4.340 0.002 0.000 0.230 170 L C 1.638 178.538 176.870 0.049 0.000 1.123 170 L CA 0.198 54.988 54.840 -0.083 0.000 0.900 170 L CB -0.933 41.145 42.059 0.031 0.000 1.146 170 L HN 0.458 nan 8.230 nan 0.000 0.484 171 Y N -0.460 119.885 120.300 0.075 0.000 2.181 171 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 171 Y C -0.717 175.229 175.900 0.077 0.000 1.179 171 Y CA 0.857 59.050 58.100 0.154 0.000 1.179 171 Y CB -2.507 36.000 38.460 0.078 0.000 0.973 171 Y HN 0.195 nan 8.280 nan 0.000 0.519 172 P HA -0.161 nan 4.420 nan 0.000 0.218 172 P C 1.408 178.652 177.300 -0.093 0.000 1.148 172 P CA 1.755 64.692 63.100 -0.272 0.000 0.822 172 P CB -0.125 31.348 31.700 -0.378 0.000 0.784 173 L N -1.507 119.666 121.223 -0.083 0.000 2.341 173 L HA 0.012 4.353 4.340 0.002 0.000 0.214 173 L C 2.170 179.009 176.870 -0.053 0.000 1.115 173 L CA 0.731 55.531 54.840 -0.066 0.000 0.820 173 L CB -0.519 41.498 42.059 -0.071 0.000 0.944 173 L HN -0.179 nan 8.230 nan 0.000 0.452 174 K N 0.430 120.820 120.400 -0.017 0.000 2.442 174 K HA -0.133 4.189 4.320 0.002 0.000 0.198 174 K C 1.417 177.992 176.600 -0.042 0.000 1.042 174 K CA 0.995 57.234 56.287 -0.080 0.000 0.958 174 K CB -0.157 32.280 32.500 -0.105 0.000 0.766 174 K HN 0.264 nan 8.250 nan 0.000 0.474 175 D N -0.382 120.016 120.400 -0.003 0.000 2.162 175 D HA -0.065 4.576 4.640 0.002 0.000 0.205 175 D C 0.576 176.879 176.300 0.005 0.000 0.964 175 D CA 0.973 54.980 54.000 0.011 0.000 0.847 175 D CB -0.470 40.350 40.800 0.034 0.000 0.988 175 D HN 0.363 nan 8.370 nan 0.000 0.480 176 T N -0.325 114.224 114.554 -0.008 0.000 2.724 176 T HA 0.071 4.423 4.350 0.002 0.000 0.324 176 T C 1.037 175.732 174.700 -0.009 0.000 1.071 176 T CA -0.208 61.893 62.100 0.002 0.000 1.061 176 T CB 0.860 69.670 68.868 -0.097 0.000 0.990 176 T HN -0.007 nan 8.240 nan 0.000 0.543 177 S N 0.318 116.061 115.700 0.071 0.000 2.537 177 S HA 0.286 4.757 4.470 0.002 0.000 0.246 177 S C 0.769 175.394 174.600 0.043 0.000 1.036 177 S CA -0.967 57.292 58.200 0.098 0.000 1.041 177 S CB -1.254 62.051 63.200 0.174 0.000 0.799 177 S HN 0.842 nan 8.310 nan 0.000 0.456 178 I N -0.034 120.369 120.570 -0.279 0.000 2.813 178 I HA 0.293 4.464 4.170 0.002 0.000 0.287 178 I C 0.754 176.817 176.117 -0.090 0.000 1.196 178 I CA -0.151 60.952 61.300 -0.329 0.000 1.421 178 I CB 0.531 38.310 38.000 -0.368 0.000 1.365 178 I HN 0.153 nan 8.210 nan 0.000 0.591 179 D N 2.091 122.473 120.400 -0.030 0.000 2.469 179 D HA 0.164 4.805 4.640 0.002 0.000 0.213 179 D C -0.176 176.121 176.300 -0.004 0.000 1.135 179 D CA -0.200 53.803 54.000 0.004 0.000 0.834 179 D CB 0.432 41.251 40.800 0.031 0.000 1.009 179 D HN 0.504 nan 8.370 nan 0.000 0.507 180 S N 0.056 115.740 115.700 -0.027 0.000 2.548 180 S HA 0.513 4.984 4.470 0.002 0.000 0.276 180 S C -1.313 173.257 174.600 -0.050 0.000 1.129 180 S CA -0.837 57.349 58.200 -0.025 0.000 0.931 180 S CB 2.161 65.357 63.200 -0.007 0.000 1.068 180 S HN 0.236 nan 8.310 nan 0.000 0.480 181 L N 3.844 125.040 121.223 -0.046 0.000 2.372 181 L HA 0.592 4.933 4.340 0.002 0.000 0.274 181 L C -1.447 175.386 176.870 -0.061 0.000 0.988 181 L CA -0.709 54.094 54.840 -0.061 0.000 0.833 181 L CB 0.945 42.973 42.059 -0.050 0.000 1.236 181 L HN 0.689 nan 8.230 nan 0.000 0.410 182 I N 5.680 126.186 120.570 -0.107 0.000 2.352 182 I HA 0.156 4.328 4.170 0.002 0.000 0.290 182 I C 0.153 176.188 176.117 -0.138 0.000 1.036 182 I CA -0.424 60.790 61.300 -0.144 0.000 1.336 182 I CB 1.196 39.029 38.000 -0.278 0.000 1.407 182 I HN 0.446 nan 8.210 nan 0.000 0.497 183 L N 7.094 128.290 121.223 -0.045 0.000 2.448 183 L HA 0.177 4.518 4.340 0.002 0.000 0.278 183 L C 1.271 178.094 176.870 -0.079 0.000 1.201 183 L CA -0.157 54.716 54.840 0.054 0.000 1.036 183 L CB -0.063 42.061 42.059 0.109 0.000 1.325 183 L HN 0.772 nan 8.230 nan 0.000 0.441 184 G N 1.856 110.546 108.800 -0.184 0.000 3.471 184 G HA2 0.213 4.174 3.960 0.002 0.000 0.254 184 G HA3 0.213 4.174 3.960 0.002 0.000 0.254 184 G C -0.181 174.581 174.900 -0.230 0.000 1.199 184 G CA -0.086 44.889 45.100 -0.209 0.000 1.683 184 G HN 0.608 nan 8.290 nan 0.000 0.625 185 C N 0.169 119.190 119.300 -0.466 0.000 3.006 185 C HA 0.488 4.949 4.460 0.002 0.000 0.359 185 C C 1.910 176.682 174.990 -0.363 0.000 1.103 185 C CA 0.201 58.871 59.018 -0.578 0.000 1.286 185 C CB 0.816 27.740 27.740 -1.360 0.000 1.694 185 C HN 0.561 nan 8.230 nan 0.000 0.511 186 T N 0.806 115.302 114.554 -0.097 0.000 2.778 186 T HA -0.228 4.124 4.350 0.002 0.000 0.269 186 T C 1.104 175.783 174.700 -0.035 0.000 1.050 186 T CA 2.310 64.413 62.100 0.005 0.000 1.137 186 T CB -0.472 68.465 68.868 0.116 0.000 0.860 186 T HN 0.911 nan 8.240 nan 0.000 0.468 187 H N -0.262 118.719 119.070 -0.148 0.000 2.512 187 H HA 0.261 4.819 4.556 0.002 0.000 0.279 187 H C 1.735 177.090 175.328 0.044 0.000 0.999 187 H CA 0.563 56.551 56.048 -0.100 0.000 1.283 187 H CB -0.510 29.313 29.762 0.102 0.000 1.421 187 H HN 0.589 nan 8.280 nan 0.000 0.554 188 Y N -0.015 120.278 120.300 -0.011 0.000 2.352 188 Y HA -0.079 4.472 4.550 0.002 0.000 0.292 188 Y C -0.568 175.279 175.900 -0.089 0.000 1.136 188 Y CA -0.202 57.867 58.100 -0.050 0.000 1.227 188 Y CB -1.019 37.419 38.460 -0.037 0.000 0.991 188 Y HN 0.277 nan 8.280 nan 0.000 0.545 189 P HA -0.204 nan 4.420 nan 0.000 0.219 189 P C 1.320 178.581 177.300 -0.065 0.000 1.146 189 P CA 1.318 64.407 63.100 -0.018 0.000 0.808 189 P CB -0.063 31.609 31.700 -0.047 0.000 0.779 190 I N -1.687 118.776 120.570 -0.178 0.000 2.567 190 I HA -0.145 4.026 4.170 0.002 0.000 0.257 190 I C 1.782 177.924 176.117 0.042 0.000 1.184 190 I CA 1.516 62.698 61.300 -0.196 0.000 1.451 190 I CB -1.165 36.543 38.000 -0.488 0.000 1.089 190 I HN 0.077 nan 8.210 nan 0.000 0.441 191 L N -0.099 121.144 121.223 0.033 0.000 2.728 191 L HA 0.096 4.438 4.340 0.002 0.000 0.238 191 L C 2.154 179.038 176.870 0.024 0.000 1.143 191 L CA -0.035 54.832 54.840 0.045 0.000 0.937 191 L CB -0.095 41.922 42.059 -0.071 0.000 1.225 191 L HN 0.119 nan 8.230 nan 0.000 0.507 192 K N 1.227 121.644 120.400 0.028 0.000 2.034 192 K HA -0.262 4.059 4.320 0.002 0.000 0.214 192 K C 1.620 178.235 176.600 0.026 0.000 1.051 192 K CA 2.072 58.373 56.287 0.023 0.000 0.931 192 K CB 0.090 32.603 32.500 0.021 0.000 0.715 192 K HN 0.382 nan 8.250 nan 0.000 0.446 193 E N -0.248 119.976 120.200 0.040 0.000 2.085 193 E HA -0.221 4.130 4.350 0.002 0.000 0.194 193 E C 2.009 178.633 176.600 0.041 0.000 0.994 193 E CA 1.223 57.647 56.400 0.040 0.000 0.801 193 E CB -0.180 29.550 29.700 0.050 0.000 0.743 193 E HN 0.472 nan 8.360 nan 0.000 0.453 194 A N 1.104 123.954 122.820 0.049 0.000 1.898 194 A HA -0.152 4.169 4.320 0.002 0.000 0.216 194 A C 2.190 179.787 177.584 0.022 0.000 1.181 194 A CA 1.036 53.090 52.037 0.029 0.000 0.620 194 A CB -0.531 18.467 19.000 -0.003 0.000 0.819 194 A HN 0.128 nan 8.150 nan 0.000 0.442 195 I N -0.817 119.755 120.570 0.003 0.000 2.226 195 I HA -0.275 3.896 4.170 0.002 0.000 0.245 195 I C 2.752 178.898 176.117 0.049 0.000 1.100 195 I CA 1.770 63.083 61.300 0.021 0.000 1.374 195 I CB -0.271 37.718 38.000 -0.019 0.000 1.057 195 I HN 0.411 nan 8.210 nan 0.000 0.413 196 Q N 1.321 121.135 119.800 0.023 0.000 2.084 196 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 196 Q C 2.232 178.235 176.000 0.005 0.000 0.978 196 Q CA 1.729 57.535 55.803 0.006 0.000 0.844 196 Q CB -0.264 28.474 28.738 0.000 0.000 0.898 196 Q HN 0.274 nan 8.270 nan 0.000 0.426 197 R N -1.433 119.084 120.500 0.029 0.000 2.096 197 R HA -0.182 4.160 4.340 0.002 0.000 0.235 197 R C 1.976 178.315 176.300 0.065 0.000 1.127 197 R CA 1.480 57.600 56.100 0.033 0.000 0.968 197 R CB -0.352 29.974 30.300 0.044 0.000 0.861 197 R HN 0.438 nan 8.270 nan 0.000 0.440 198 Y N -0.160 120.112 120.300 -0.046 0.000 2.231 198 Y HA -0.041 4.510 4.550 0.002 0.000 0.294 198 Y C 1.879 177.752 175.900 -0.044 0.000 1.120 198 Y CA 1.237 59.308 58.100 -0.047 0.000 1.141 198 Y CB 0.062 38.486 38.460 -0.060 0.000 1.022 198 Y HN -0.026 nan 8.280 nan 0.000 0.523 199 M N 0.300 119.829 119.600 -0.118 0.000 2.296 199 M HA 0.157 4.638 4.480 0.002 0.000 0.265 199 M C 1.172 177.369 176.300 -0.173 0.000 1.064 199 M CA 1.311 56.490 55.300 -0.200 0.000 1.109 199 M CB -1.742 30.811 32.600 -0.078 0.000 1.396 199 M HN 0.407 nan 8.290 nan 0.000 0.430 200 G N 0.154 108.876 108.800 -0.129 0.000 2.603 200 G HA2 -0.161 3.800 3.960 0.002 0.000 0.686 200 G HA3 -0.161 3.800 3.960 0.002 0.000 0.686 200 G C 0.086 174.891 174.900 -0.157 0.000 1.286 200 G CA -0.248 44.768 45.100 -0.140 0.000 0.871 200 G HN 0.340 nan 8.290 nan 0.000 0.568 201 E N -0.418 119.620 120.200 -0.271 0.000 2.274 201 E HA -0.043 4.308 4.350 0.002 0.000 0.194 201 E C 1.136 177.536 176.600 -0.335 0.000 0.996 201 E CA 0.773 56.974 56.400 -0.331 0.000 0.840 201 E CB -0.011 29.423 29.700 -0.443 0.000 0.772 201 E HN 0.527 nan 8.360 nan 0.000 0.491 202 H N -0.347 118.704 119.070 -0.031 0.000 2.567 202 H HA 0.202 4.759 4.556 0.002 0.000 0.294 202 H C -0.493 174.816 175.328 -0.031 0.000 1.050 202 H CA 0.123 56.155 56.048 -0.027 0.000 1.168 202 H CB 0.095 29.842 29.762 -0.026 0.000 1.422 202 H HN -0.105 nan 8.280 nan 0.000 0.562 203 V N 1.898 121.824 119.914 0.020 0.000 2.483 203 V HA 0.087 4.209 4.120 0.002 0.000 0.297 203 V C 0.376 176.465 176.094 -0.009 0.000 1.027 203 V CA -1.170 61.129 62.300 -0.001 0.000 0.855 203 V CB 2.346 34.149 31.823 -0.034 0.000 0.995 203 V HN 0.334 nan 8.190 nan 0.000 0.424 204 N N 5.221 123.921 118.700 -0.000 0.000 2.430 204 N HA 0.201 4.942 4.740 0.002 0.000 0.265 204 N C -0.831 174.675 175.510 -0.008 0.000 1.100 204 N CA -0.365 52.685 53.050 -0.001 0.000 0.961 204 N CB 0.887 39.378 38.487 0.007 0.000 1.075 204 N HN 0.451 nan 8.380 nan 0.000 0.478 205 I N 5.684 126.250 120.570 -0.006 0.000 2.304 205 I HA 0.309 4.480 4.170 0.002 0.000 0.291 205 I C 0.495 176.613 176.117 0.002 0.000 1.018 205 I CA -0.571 60.727 61.300 -0.004 0.000 1.260 205 I CB 0.536 38.535 38.000 -0.000 0.000 1.390 205 I HN 0.326 nan 8.210 nan 0.000 0.475 206 I N 5.223 125.793 120.570 0.000 0.000 2.330 206 I HA 0.227 4.398 4.170 0.002 0.000 0.289 206 I C 0.400 176.524 176.117 0.011 0.000 1.001 206 I CA -0.234 61.070 61.300 0.006 0.000 1.193 206 I CB 1.243 39.246 38.000 0.004 0.000 1.345 206 I HN 0.457 nan 8.210 nan 0.000 0.461 207 S N 3.502 119.212 115.700 0.017 0.000 2.513 207 S HA 0.156 4.627 4.470 0.002 0.000 0.276 207 S C 1.181 175.796 174.600 0.025 0.000 1.254 207 S CA -0.572 57.640 58.200 0.020 0.000 1.053 207 S CB 1.675 64.885 63.200 0.017 0.000 0.958 207 S HN 0.684 nan 8.310 nan 0.000 0.491 208 S N 3.115 118.832 115.700 0.028 0.000 2.382 208 S HA -0.085 4.386 4.470 0.002 0.000 0.228 208 S C 2.211 176.833 174.600 0.037 0.000 1.027 208 S CA 1.216 59.445 58.200 0.048 0.000 0.991 208 S CB -0.506 62.728 63.200 0.058 0.000 0.823 208 S HN 0.894 nan 8.310 nan 0.000 0.469 209 G N 1.958 110.774 108.800 0.027 0.000 2.421 209 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 209 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 209 G C 0.959 175.871 174.900 0.020 0.000 1.171 209 G CA 1.089 46.204 45.100 0.025 0.000 0.775 209 G HN 0.401 nan 8.290 nan 0.000 0.543 210 D N 0.744 121.155 120.400 0.018 0.000 2.123 210 D HA -0.076 4.565 4.640 0.002 0.000 0.196 210 D C 2.476 178.787 176.300 0.018 0.000 0.992 210 D CA 1.053 55.062 54.000 0.015 0.000 0.833 210 D CB -0.075 40.733 40.800 0.015 0.000 0.954 210 D HN 0.263 nan 8.370 nan 0.000 0.455 211 E N -0.115 120.099 120.200 0.024 0.000 2.152 211 E HA -0.043 4.309 4.350 0.002 0.000 0.192 211 E C 2.115 178.730 176.600 0.024 0.000 0.983 211 E CA 0.779 57.194 56.400 0.026 0.000 0.818 211 E CB -0.516 29.206 29.700 0.036 0.000 0.758 211 E HN 0.280 nan 8.360 nan 0.000 0.467 212 T N 1.354 115.923 114.554 0.026 0.000 2.857 212 T HA -0.018 4.333 4.350 0.002 0.000 0.266 212 T C 1.978 176.689 174.700 0.017 0.000 1.048 212 T CA 1.187 63.300 62.100 0.022 0.000 1.139 212 T CB -0.105 68.778 68.868 0.024 0.000 0.874 212 T HN 0.253 nan 8.240 nan 0.000 0.455 213 A N 1.861 124.691 122.820 0.017 0.000 1.902 213 A HA -0.097 4.224 4.320 0.002 0.000 0.217 213 A C 2.290 179.883 177.584 0.014 0.000 1.181 213 A CA 1.710 53.755 52.037 0.013 0.000 0.623 213 A CB -0.569 18.436 19.000 0.009 0.000 0.818 213 A HN 0.419 nan 8.150 nan 0.000 0.443 214 R N -0.275 120.234 120.500 0.015 0.000 2.081 214 R HA -0.196 4.145 4.340 0.002 0.000 0.235 214 R C 2.121 178.431 176.300 0.016 0.000 1.131 214 R CA 1.905 58.014 56.100 0.015 0.000 0.960 214 R CB -0.270 30.039 30.300 0.015 0.000 0.856 214 R HN 0.626 nan 8.270 nan 0.000 0.436 215 E N -0.304 119.905 120.200 0.015 0.000 2.077 215 E HA -0.142 4.209 4.350 0.002 0.000 0.193 215 E C 1.841 178.451 176.600 0.017 0.000 0.989 215 E CA 1.465 57.873 56.400 0.013 0.000 0.800 215 E CB 0.043 29.748 29.700 0.009 0.000 0.746 215 E HN 0.186 nan 8.360 nan 0.000 0.452 216 V N 0.254 120.178 119.914 0.016 0.000 2.287 216 V HA -0.280 3.842 4.120 0.002 0.000 0.248 216 V C 2.422 178.531 176.094 0.024 0.000 1.053 216 V CA 1.917 64.228 62.300 0.018 0.000 1.027 216 V CB -0.743 31.088 31.823 0.015 0.000 0.646 216 V HN 0.364 nan 8.190 nan 0.000 0.447 217 S N -0.534 115.180 115.700 0.023 0.000 2.359 217 S HA -0.254 4.217 4.470 0.002 0.000 0.224 217 S C 2.104 176.726 174.600 0.037 0.000 1.035 217 S CA 2.509 60.725 58.200 0.026 0.000 1.018 217 S CB -0.451 62.762 63.200 0.022 0.000 0.876 217 S HN 0.715 nan 8.310 nan 0.000 0.448 218 T N 2.521 117.097 114.554 0.038 0.000 2.684 218 T HA -0.036 4.315 4.350 0.002 0.000 0.267 218 T C 1.763 176.515 174.700 0.086 0.000 1.036 218 T CA 1.726 63.857 62.100 0.052 0.000 1.148 218 T CB -0.439 68.448 68.868 0.031 0.000 0.863 218 T HN 0.418 nan 8.240 nan 0.000 0.436 219 I N 0.614 121.228 120.570 0.073 0.000 2.179 219 I HA -0.126 4.046 4.170 0.002 0.000 0.242 219 I C 2.380 178.563 176.117 0.110 0.000 1.088 219 I CA 1.177 62.542 61.300 0.107 0.000 1.357 219 I CB -0.463 37.576 38.000 0.065 0.000 1.051 219 I HN 0.179 nan 8.210 nan 0.000 0.409 220 L N -0.036 121.224 121.223 0.061 0.000 2.042 220 L HA -0.273 4.069 4.340 0.002 0.000 0.210 220 L C 2.787 179.676 176.870 0.031 0.000 1.076 220 L CA 1.631 56.493 54.840 0.036 0.000 0.749 220 L CB -0.591 41.481 42.059 0.022 0.000 0.893 220 L HN 0.290 nan 8.230 nan 0.000 0.432 221 S N -0.851 114.878 115.700 0.049 0.000 2.348 221 S HA -0.270 4.201 4.470 0.002 0.000 0.221 221 S C 2.083 176.707 174.600 0.039 0.000 1.033 221 S CA 1.352 59.576 58.200 0.040 0.000 1.010 221 S CB -0.428 62.803 63.200 0.053 0.000 0.891 221 S HN 0.491 nan 8.310 nan 0.000 0.442 222 Y N 1.832 122.132 120.300 0.001 0.000 2.207 222 Y HA 0.021 4.572 4.550 0.002 0.000 0.287 222 Y C 1.960 177.861 175.900 0.000 0.000 1.156 222 Y CA 1.802 59.903 58.100 0.001 0.000 1.182 222 Y CB -0.214 38.246 38.460 0.000 0.000 0.979 222 Y HN 0.198 nan 8.280 nan 0.000 0.521 223 K N 0.036 120.332 120.400 -0.175 0.000 2.487 223 K HA 0.139 4.460 4.320 0.002 0.000 0.192 223 K C 0.901 177.398 176.600 -0.172 0.000 1.027 223 K CA 0.606 56.753 56.287 -0.232 0.000 1.054 223 K CB -0.273 32.206 32.500 -0.035 0.000 0.824 223 K HN 0.514 nan 8.250 nan 0.000 0.510 224 G N 2.062 110.782 108.800 -0.134 0.000 2.314 224 G HA2 -0.236 3.725 3.960 0.002 0.000 0.292 224 G HA3 -0.236 3.725 3.960 0.002 0.000 0.292 224 G C 0.217 175.085 174.900 -0.052 0.000 1.059 224 G CA 0.000 45.048 45.100 -0.087 0.000 0.982 224 G HN 0.327 nan 8.290 nan 0.000 0.505 225 L N -0.732 120.471 121.223 -0.033 0.000 3.168 225 L HA 0.373 4.714 4.340 0.002 0.000 0.277 225 L C 1.147 178.011 176.870 -0.009 0.000 1.245 225 L CA -0.454 54.374 54.840 -0.020 0.000 1.035 225 L CB 0.259 42.308 42.059 -0.017 0.000 1.399 225 L HN 0.210 nan 8.230 nan 0.000 0.580 226 L N 0.800 122.019 121.223 -0.007 0.000 2.380 226 L HA 0.104 4.445 4.340 0.002 0.000 0.273 226 L C 0.622 177.492 176.870 -0.001 0.000 1.138 226 L CA 0.205 55.045 54.840 -0.000 0.000 0.832 226 L CB 0.627 42.688 42.059 0.002 0.000 1.124 226 L HN 0.247 nan 8.230 nan 0.000 0.454 227 N N 2.238 120.940 118.700 0.002 0.000 2.401 227 N HA 0.043 4.784 4.740 0.002 0.000 0.255 227 N C 0.475 175.986 175.510 0.002 0.000 1.110 227 N CA -0.303 52.748 53.050 0.002 0.000 0.949 227 N CB 0.616 39.105 38.487 0.003 0.000 1.110 227 N HN 0.628 nan 8.380 nan 0.000 0.490 228 Q N 1.119 120.919 119.800 0.001 0.000 2.408 228 Q HA 0.016 4.357 4.340 0.002 0.000 0.205 228 Q C 0.290 176.290 176.000 0.000 0.000 0.919 228 Q CA 0.022 55.826 55.803 0.001 0.000 0.932 228 Q CB 0.443 29.180 28.738 -0.001 0.000 1.058 228 Q HN 0.511 nan 8.270 nan 0.000 0.517 229 S N 1.951 117.650 115.700 -0.001 0.000 2.549 229 S HA 0.075 4.546 4.470 0.002 0.000 0.283 229 S C -1.547 173.052 174.600 -0.003 0.000 1.320 229 S CA -1.300 56.899 58.200 -0.002 0.000 1.058 229 S CB 0.742 63.940 63.200 -0.004 0.000 0.882 229 S HN 0.086 nan 8.310 nan 0.000 0.498 230 P HA 0.112 nan 4.420 nan 0.000 0.245 230 P C 0.735 178.032 177.300 -0.005 0.000 1.206 230 P CA 0.005 63.104 63.100 -0.002 0.000 0.781 230 P CB -0.432 31.268 31.700 -0.001 0.000 0.994 231 I N -2.076 118.489 120.570 -0.009 0.000 2.892 231 I HA 0.325 4.496 4.170 0.002 0.000 0.287 231 I C 0.265 176.369 176.117 -0.022 0.000 1.205 231 I CA -0.913 60.379 61.300 -0.014 0.000 1.409 231 I CB 0.281 38.272 38.000 -0.015 0.000 1.367 231 I HN -0.174 nan 8.210 nan 0.000 0.597 232 A N 6.605 129.409 122.820 -0.027 0.000 2.520 232 A HA 0.408 4.729 4.320 0.002 0.000 0.245 232 A C -1.785 175.749 177.584 -0.084 0.000 1.072 232 A CA -0.930 51.081 52.037 -0.044 0.000 0.761 232 A CB -0.863 18.116 19.000 -0.035 0.000 1.004 232 A HN 0.782 nan 8.150 nan 0.000 0.499 233 P HA 0.287 nan 4.420 nan 0.000 0.276 233 P C -1.003 176.079 177.300 -0.365 0.000 1.261 233 P CA -0.398 62.572 63.100 -0.216 0.000 0.800 233 P CB 0.779 32.359 31.700 -0.199 0.000 1.066 234 D N 0.203 120.418 120.400 -0.310 0.000 2.163 234 D HA 0.319 4.960 4.640 0.002 0.000 0.248 234 D C -0.218 175.889 176.300 -0.322 0.000 1.035 234 D CA 0.099 53.944 54.000 -0.259 0.000 0.872 234 D CB 0.735 41.477 40.800 -0.097 0.000 1.183 234 D HN 0.398 nan 8.370 nan 0.000 0.445 235 H N 1.327 120.393 119.070 -0.006 0.000 2.727 235 H HA 0.261 4.818 4.556 0.002 0.000 0.330 235 H C -0.427 174.842 175.328 -0.099 0.000 0.986 235 H CA -0.355 55.638 56.048 -0.092 0.000 1.251 235 H CB 1.294 31.079 29.762 0.038 0.000 1.493 235 H HN 0.196 nan 8.280 nan 0.000 0.515 236 Q N 2.899 122.633 119.800 -0.111 0.000 2.347 236 Q HA 0.324 4.665 4.340 0.002 0.000 0.262 236 Q C -0.846 175.041 176.000 -0.189 0.000 0.980 236 Q CA -0.628 55.142 55.803 -0.056 0.000 0.867 236 Q CB 1.489 30.198 28.738 -0.049 0.000 1.242 236 Q HN 0.376 nan 8.270 nan 0.000 0.453 237 F N 3.649 123.662 119.950 0.106 0.000 2.308 237 F HA 0.362 4.890 4.527 0.002 0.000 0.370 237 F C -0.262 175.535 175.800 -0.005 0.000 1.100 237 F CA -0.521 57.573 58.000 0.156 0.000 1.108 237 F CB 0.612 39.712 39.000 0.166 0.000 1.293 237 F HN 0.230 nan 8.300 nan 0.000 0.478 238 L N 2.555 123.812 121.223 0.057 0.000 2.322 238 L HA 0.724 5.066 4.340 0.002 0.000 0.279 238 L C 0.244 176.928 176.870 -0.310 0.000 1.036 238 L CA -0.519 54.246 54.840 -0.126 0.000 0.807 238 L CB 2.023 44.008 42.059 -0.125 0.000 1.226 238 L HN 0.485 nan 8.230 nan 0.000 0.433 239 T N -1.248 113.077 114.554 -0.382 0.000 2.883 239 T HA 0.402 4.753 4.350 0.002 0.000 0.296 239 T C 0.562 175.119 174.700 -0.238 0.000 1.117 239 T CA 0.027 61.872 62.100 -0.424 0.000 1.006 239 T CB 1.748 70.151 68.868 -0.775 0.000 1.191 239 T HN 0.776 nan 8.240 nan 0.000 0.508 240 T N -0.591 113.873 114.554 -0.150 0.000 3.001 240 T HA 0.395 4.746 4.350 0.002 0.000 0.251 240 T C 1.111 175.780 174.700 -0.053 0.000 1.040 240 T CA 0.283 62.322 62.100 -0.102 0.000 0.985 240 T CB 0.032 68.848 68.868 -0.088 0.000 1.011 240 T HN 0.699 nan 8.240 nan 0.000 0.509 241 G N 0.988 109.776 108.800 -0.021 0.000 2.531 241 G HA2 0.661 4.623 3.960 0.002 0.000 0.281 241 G HA3 0.661 4.623 3.960 0.002 0.000 0.281 241 G C 0.392 175.296 174.900 0.006 0.000 1.382 241 G CA -0.425 44.686 45.100 0.018 0.000 1.045 241 G HN 0.506 nan 8.290 nan 0.000 0.533 242 A N -0.862 121.974 122.820 0.026 0.000 2.645 242 A HA 0.658 4.979 4.320 0.002 0.000 0.245 242 A C 0.943 178.550 177.584 0.039 0.000 1.758 242 A CA -0.091 51.957 52.037 0.019 0.000 0.850 242 A CB 0.210 19.221 19.000 0.018 0.000 1.656 242 A HN 0.619 nan 8.150 nan 0.000 0.641 250 A N 0.842 123.226 122.820 -0.725 0.000 1.978 250 A HA -0.209 4.112 4.320 0.002 0.000 0.220 250 A C 1.570 179.004 177.584 -0.250 0.000 1.170 250 A CA 2.489 54.226 52.037 -0.501 0.000 0.636 250 A CB -0.453 18.395 19.000 -0.254 0.000 0.810 250 A HN 0.459 nan 8.150 nan 0.000 0.448 251 D N -0.090 120.182 120.400 -0.214 0.000 2.234 251 D HA -0.054 4.587 4.640 0.002 0.000 0.205 251 D C 1.313 177.535 176.300 -0.131 0.000 0.962 251 D CA 0.817 54.756 54.000 -0.103 0.000 0.855 251 D CB -0.288 40.461 40.800 -0.086 0.000 0.951 251 D HN 0.405 nan 8.370 nan 0.000 0.500 252 D N -0.179 120.088 120.400 -0.222 0.000 2.097 252 D HA -0.128 4.513 4.640 0.002 0.000 0.197 252 D C 1.896 178.152 176.300 -0.073 0.000 0.984 252 D CA 0.725 54.631 54.000 -0.156 0.000 0.826 252 D CB -0.047 40.650 40.800 -0.171 0.000 0.973 252 D HN 0.288 nan 8.370 nan 0.000 0.460 253 W N 0.766 121.791 121.300 -0.458 0.000 2.379 253 W HA -0.011 4.650 4.660 0.002 0.000 0.307 253 W C 0.950 177.091 176.519 -0.630 0.000 1.200 253 W CA 0.353 57.268 57.345 -0.717 0.000 1.297 253 W CB -0.587 28.091 29.460 -1.303 0.000 1.140 253 W HN -0.083 nan 8.180 nan 0.000 0.507 262 E N 2.086 122.282 120.200 -0.006 0.000 2.299 262 E HA 0.751 5.103 4.350 0.002 0.000 0.265 262 E C -0.818 175.735 176.600 -0.078 0.000 0.911 262 E CA -0.764 55.620 56.400 -0.025 0.000 0.789 262 E CB 2.219 31.929 29.700 0.017 0.000 1.246 262 E HN 0.421 nan 8.360 nan 0.000 0.427 263 C N 2.507 121.769 119.300 -0.063 0.000 2.463 263 C HA 0.698 5.159 4.460 0.002 0.000 0.380 263 C C 0.446 175.404 174.990 -0.053 0.000 1.264 263 C CA -0.345 58.625 59.018 -0.079 0.000 2.161 263 C CB -1.169 26.538 27.740 -0.055 0.000 2.515 263 C HN 0.748 nan 8.230 nan 0.000 0.565 264 I N -0.571 119.949 120.570 -0.084 0.000 3.458 264 I HA 0.811 4.982 4.170 0.002 0.000 0.316 264 I C -0.713 175.355 176.117 -0.081 0.000 1.202 264 I CA -0.341 60.925 61.300 -0.057 0.000 0.929 264 I CB 1.896 39.844 38.000 -0.085 0.000 1.340 264 I HN 0.473 nan 8.210 nan 0.000 0.481 265 S N 1.205 116.881 115.700 -0.040 0.000 2.677 265 S HA 0.645 5.116 4.470 0.002 0.000 0.283 265 S C -0.641 173.975 174.600 0.026 0.000 1.159 265 S CA -0.659 57.524 58.200 -0.028 0.000 1.001 265 S CB 0.871 64.077 63.200 0.010 0.000 1.032 265 S HN 0.592 nan 8.310 nan 0.000 0.487 266 L N 0.000 121.213 121.223 -0.017 0.000 2.949 266 L HA 0.000 4.341 4.340 0.002 0.000 0.249 266 L CA 0.000 54.894 54.840 0.090 0.000 0.813 266 L CB 0.000 42.082 42.059 0.038 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502