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 1j1z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRQ DLVSFXXXXG YDQKDAEGFI KIQALRLRVR ALVER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 K N 4.495 124.893 120.400 -0.003 0.000 2.203 2 K HA 0.822 5.143 4.320 0.002 0.000 0.251 2 K C -1.336 175.245 176.600 -0.032 0.000 0.944 2 K CA -0.657 55.623 56.287 -0.011 0.000 0.829 2 K CB 2.375 34.871 32.500 -0.007 0.000 1.125 2 K HN 0.605 nan 8.250 nan 0.000 0.430 3 I N 2.390 122.938 120.570 -0.035 0.000 2.512 3 I HA 0.195 4.366 4.170 0.002 0.000 0.287 3 I C -0.837 175.264 176.117 -0.027 0.000 1.069 3 I CA -1.132 60.133 61.300 -0.058 0.000 1.056 3 I CB 2.081 40.023 38.000 -0.098 0.000 1.229 3 I HN 0.201 nan 8.210 nan 0.000 0.429 4 V N 6.659 126.560 119.914 -0.021 0.000 2.406 4 V HA 0.284 4.405 4.120 0.002 0.000 0.272 4 V C -0.166 175.944 176.094 0.027 0.000 1.043 4 V CA -0.473 61.834 62.300 0.012 0.000 0.915 4 V CB 1.449 33.273 31.823 0.002 0.000 0.988 4 V HN 0.412 nan 8.190 nan 0.000 0.466 5 L N 5.466 126.728 121.223 0.064 0.000 2.307 5 L HA 0.802 5.143 4.340 0.002 0.000 0.284 5 L C 0.532 177.498 176.870 0.160 0.000 1.023 5 L CA -0.270 54.617 54.840 0.078 0.000 0.810 5 L CB 1.366 43.468 42.059 0.072 0.000 1.231 5 L HN 0.685 nan 8.230 nan 0.000 0.423 6 A N 4.941 127.829 122.820 0.114 0.000 2.457 6 A HA 0.213 4.534 4.320 0.002 0.000 0.298 6 A C -1.104 176.557 177.584 0.129 0.000 1.288 6 A CA -0.038 52.086 52.037 0.144 0.000 0.956 6 A CB -0.910 18.086 19.000 -0.007 0.000 1.135 6 A HN 0.663 nan 8.150 nan 0.000 0.535 7 Y N 3.342 123.637 120.300 -0.008 0.000 2.353 7 Y HA 0.366 4.917 4.550 0.002 0.000 0.340 7 Y C 1.235 177.090 175.900 -0.075 0.000 0.972 7 Y CA -0.431 57.652 58.100 -0.027 0.000 1.157 7 Y CB 1.595 40.050 38.460 -0.008 0.000 1.157 7 Y HN 0.636 nan 8.280 nan 0.000 0.495 8 S N 2.617 118.052 115.700 -0.442 0.000 2.548 8 S HA 0.249 4.720 4.470 0.002 0.000 0.215 8 S C 1.479 175.727 174.600 -0.587 0.000 0.976 8 S CA 0.375 58.334 58.200 -0.402 0.000 0.908 8 S CB -0.156 62.903 63.200 -0.235 0.000 0.781 8 S HN 1.558 nan 8.310 nan 0.000 0.519 9 G N 0.327 108.379 108.800 -1.246 0.000 2.176 9 G HA2 -0.130 3.831 3.960 0.002 0.000 0.253 9 G HA3 -0.130 3.831 3.960 0.002 0.000 0.253 9 G C 0.530 175.169 174.900 -0.436 0.000 0.979 9 G CA -0.037 44.492 45.100 -0.951 0.000 0.641 9 G HN 1.065 nan 8.290 nan 0.000 0.530 10 G N -0.805 107.789 108.800 -0.344 0.000 2.563 10 G HA2 0.563 4.524 3.960 0.002 0.000 0.283 10 G HA3 0.563 4.524 3.960 0.002 0.000 0.283 10 G C 1.204 176.080 174.900 -0.041 0.000 1.309 10 G CA 0.155 45.173 45.100 -0.137 0.000 1.022 10 G HN 0.893 nan 8.290 nan 0.000 0.501 11 L N -0.574 120.646 121.223 -0.004 0.000 2.012 11 L HA -0.056 4.285 4.340 0.002 0.000 0.210 11 L C 2.098 179.000 176.870 0.054 0.000 1.073 11 L CA 2.380 57.235 54.840 0.024 0.000 0.748 11 L CB -0.585 41.476 42.059 0.003 0.000 0.891 11 L HN 0.478 nan 8.230 nan 0.000 0.431 12 D N -1.037 119.412 120.400 0.082 0.000 2.123 12 D HA -0.122 4.519 4.640 0.002 0.000 0.200 12 D C 2.156 178.569 176.300 0.188 0.000 0.976 12 D CA 1.841 55.929 54.000 0.146 0.000 0.831 12 D CB -0.498 40.488 40.800 0.310 0.000 0.974 12 D HN 0.554 nan 8.370 nan 0.000 0.469 13 T N -1.997 112.657 114.554 0.168 0.000 3.035 13 T HA 0.021 4.373 4.350 0.002 0.000 0.268 13 T C 2.022 176.976 174.700 0.424 0.000 1.109 13 T CA 0.765 63.008 62.100 0.239 0.000 1.119 13 T CB -0.000 68.944 68.868 0.127 0.000 0.900 13 T HN -0.124 nan 8.240 nan 0.000 0.503 14 S N 1.141 117.068 115.700 0.378 0.000 2.371 14 S HA 0.237 4.708 4.470 0.002 0.000 0.221 14 S C 1.920 176.660 174.600 0.233 0.000 1.036 14 S CA 0.466 58.901 58.200 0.393 0.000 0.965 14 S CB -0.333 63.039 63.200 0.286 0.000 0.845 14 S HN 0.438 nan 8.310 nan 0.000 0.475 15 I N 1.602 122.281 120.570 0.183 0.000 2.208 15 I HA -0.211 3.960 4.170 0.002 0.000 0.245 15 I C 1.998 178.278 176.117 0.273 0.000 1.097 15 I CA 1.309 62.715 61.300 0.177 0.000 1.363 15 I CB -0.368 37.615 38.000 -0.028 0.000 1.051 15 I HN 0.261 nan 8.210 nan 0.000 0.413 16 I N 0.295 121.026 120.570 0.269 0.000 2.286 16 I HA -0.316 3.856 4.170 0.002 0.000 0.248 16 I C 2.542 178.851 176.117 0.320 0.000 1.115 16 I CA 1.276 62.763 61.300 0.311 0.000 1.392 16 I CB -0.192 37.921 38.000 0.189 0.000 1.065 16 I HN 0.275 nan 8.210 nan 0.000 0.418 17 L N 0.605 121.968 121.223 0.233 0.000 2.046 17 L HA -0.235 4.106 4.340 0.002 0.000 0.208 17 L C 2.672 179.638 176.870 0.160 0.000 1.077 17 L CA 1.551 56.471 54.840 0.133 0.000 0.747 17 L CB -0.271 41.773 42.059 -0.025 0.000 0.896 17 L HN 0.139 nan 8.230 nan 0.000 0.432 18 K N -0.767 119.745 120.400 0.188 0.000 2.025 18 K HA -0.251 4.070 4.320 0.002 0.000 0.207 18 K C 1.744 178.489 176.600 0.242 0.000 1.049 18 K CA 1.845 58.227 56.287 0.157 0.000 0.933 18 K CB -0.791 31.743 32.500 0.057 0.000 0.714 18 K HN 0.473 nan 8.250 nan 0.000 0.438 19 W N 2.082 123.490 121.300 0.180 0.000 2.318 19 W HA -0.206 4.455 4.660 0.002 0.000 0.313 19 W C 1.821 178.445 176.519 0.175 0.000 1.221 19 W CA 1.515 58.977 57.345 0.196 0.000 1.266 19 W CB -0.338 29.255 29.460 0.222 0.000 1.150 19 W HN -0.031 nan 8.180 nan 0.000 0.496 20 L N 0.507 122.015 121.223 0.475 0.000 2.083 20 L HA -0.243 4.098 4.340 0.002 0.000 0.209 20 L C 2.546 179.499 176.870 0.138 0.000 1.083 20 L CA 1.668 56.703 54.840 0.326 0.000 0.752 20 L CB -0.827 41.401 42.059 0.282 0.000 0.899 20 L HN -0.046 nan 8.230 nan 0.000 0.433 21 K N -0.061 120.399 120.400 0.101 0.000 2.057 21 K HA -0.172 4.149 4.320 0.002 0.000 0.207 21 K C 1.971 178.572 176.600 0.002 0.000 1.049 21 K CA 1.457 57.777 56.287 0.055 0.000 0.931 21 K CB -0.114 32.419 32.500 0.054 0.000 0.714 21 K HN 0.426 nan 8.250 nan 0.000 0.440 22 E N 0.148 120.325 120.200 -0.038 0.000 2.046 22 E HA -0.103 4.248 4.350 0.002 0.000 0.190 22 E C 2.090 178.549 176.600 -0.235 0.000 0.982 22 E CA 1.282 57.624 56.400 -0.096 0.000 0.800 22 E CB -0.121 29.542 29.700 -0.062 0.000 0.756 22 E HN 0.220 nan 8.360 nan 0.000 0.449 23 T N 0.323 114.609 114.554 -0.446 0.000 2.708 23 T HA -0.136 4.215 4.350 0.002 0.000 0.266 23 T C 1.320 175.680 174.700 -0.565 0.000 1.037 23 T CA 1.306 62.999 62.100 -0.679 0.000 1.146 23 T CB -0.235 67.854 68.868 -1.299 0.000 0.865 23 T HN 0.200 nan 8.240 nan 0.000 0.435 24 Y N -0.157 120.002 120.300 -0.236 0.000 2.458 24 Y HA 0.432 4.983 4.550 0.002 0.000 0.254 24 Y C 1.096 176.947 175.900 -0.081 0.000 1.120 24 Y CA -0.568 57.458 58.100 -0.123 0.000 1.282 24 Y CB 0.257 38.674 38.460 -0.073 0.000 1.109 24 Y HN -0.098 nan 8.280 nan 0.000 0.526 25 R N 0.055 120.575 120.500 0.034 0.000 3.416 25 R HA -0.171 4.170 4.340 0.002 0.000 0.263 25 R C -0.690 175.638 176.300 0.046 0.000 1.053 25 R CA 0.608 56.719 56.100 0.018 0.000 0.705 25 R CB -1.659 28.633 30.300 -0.012 0.000 1.124 25 R HN 0.317 nan 8.270 nan 0.000 0.444 26 A N -0.151 122.712 122.820 0.072 0.000 2.350 26 A HA 0.631 4.952 4.320 0.002 0.000 0.318 26 A C -0.351 177.252 177.584 0.031 0.000 1.132 26 A CA -0.794 51.274 52.037 0.052 0.000 0.811 26 A CB 0.859 19.894 19.000 0.058 0.000 1.313 26 A HN 0.295 nan 8.150 nan 0.000 0.454 27 E N 0.262 120.472 120.200 0.017 0.000 2.338 27 E HA 0.380 4.731 4.350 0.002 0.000 0.272 27 E C -1.052 175.551 176.600 0.004 0.000 1.029 27 E CA -0.251 56.154 56.400 0.009 0.000 0.872 27 E CB 1.189 30.892 29.700 0.006 0.000 1.015 27 E HN 0.279 nan 8.360 nan 0.000 0.417 28 V N 4.640 124.555 119.914 0.001 0.000 2.357 28 V HA 0.202 4.323 4.120 0.002 0.000 0.284 28 V C -0.312 175.775 176.094 -0.011 0.000 1.018 28 V CA -0.765 61.532 62.300 -0.005 0.000 0.841 28 V CB 0.765 32.587 31.823 -0.002 0.000 0.991 28 V HN 0.495 nan 8.190 nan 0.000 0.437 29 I N 4.729 125.300 120.570 0.003 0.000 2.301 29 I HA 0.523 4.694 4.170 0.002 0.000 0.292 29 I C 0.828 176.971 176.117 0.044 0.000 1.046 29 I CA 0.139 61.451 61.300 0.020 0.000 1.282 29 I CB 1.257 39.276 38.000 0.032 0.000 1.409 29 I HN 0.675 nan 8.210 nan 0.000 0.484 30 A N 6.725 129.558 122.820 0.020 0.000 2.363 30 A HA 0.583 4.904 4.320 0.002 0.000 0.270 30 A C -0.785 176.914 177.584 0.192 0.000 1.121 30 A CA -0.169 51.895 52.037 0.045 0.000 0.800 30 A CB 0.111 19.020 19.000 -0.151 0.000 1.052 30 A HN 0.528 nan 8.150 nan 0.000 0.493 31 F N 2.081 122.085 119.950 0.090 0.000 2.493 31 F HA 0.621 5.149 4.527 0.002 0.000 0.329 31 F C -0.352 175.509 175.800 0.102 0.000 1.126 31 F CA -0.272 57.776 58.000 0.080 0.000 0.937 31 F CB 2.102 41.141 39.000 0.065 0.000 1.146 31 F HN 0.423 nan 8.300 nan 0.000 0.442 32 T N 5.727 119.869 114.554 -0.688 0.000 2.841 32 T HA 0.758 5.109 4.350 0.002 0.000 0.285 32 T C -0.735 173.400 174.700 -0.942 0.000 0.991 32 T CA -0.533 61.193 62.100 -0.624 0.000 0.966 32 T CB 1.265 69.996 68.868 -0.228 0.000 0.962 32 T HN 0.793 nan 8.240 nan 0.000 0.438 33 A N 2.432 124.754 122.820 -0.830 0.000 2.292 33 A HA 0.622 4.943 4.320 0.002 0.000 0.319 33 A C -0.338 177.046 177.584 -0.333 0.000 1.206 33 A CA -0.672 51.013 52.037 -0.588 0.000 0.835 33 A CB 0.608 19.354 19.000 -0.422 0.000 1.164 33 A HN 0.699 nan 8.150 nan 0.000 0.505 34 D N 2.731 122.985 120.400 -0.243 0.000 2.380 34 D HA 0.342 4.983 4.640 0.002 0.000 0.230 34 D C 0.418 176.613 176.300 -0.176 0.000 1.154 34 D CA -0.199 53.696 54.000 -0.175 0.000 0.859 34 D CB 0.380 41.111 40.800 -0.114 0.000 1.045 34 D HN 0.474 nan 8.370 nan 0.000 0.495 35 I N 0.563 121.000 120.570 -0.222 0.000 3.833 35 I HA 0.490 4.662 4.170 0.002 0.000 0.328 35 I C 0.928 176.937 176.117 -0.180 0.000 1.554 35 I CA -0.624 60.496 61.300 -0.299 0.000 1.116 35 I CB 0.449 38.066 38.000 -0.638 0.000 1.182 35 I HN 0.429 nan 8.210 nan 0.000 0.459 36 G N 2.014 110.758 108.800 -0.094 0.000 2.131 36 G HA2 -0.257 3.704 3.960 0.002 0.000 0.201 36 G HA3 -0.257 3.704 3.960 0.002 0.000 0.201 36 G C 0.408 175.288 174.900 -0.035 0.000 1.000 36 G CA 0.336 45.419 45.100 -0.028 0.000 0.680 36 G HN 0.514 nan 8.290 nan 0.000 0.514 37 Q N -0.084 119.672 119.800 -0.075 0.000 2.437 37 Q HA 0.375 4.717 4.340 0.002 0.000 0.210 37 Q C 1.967 177.941 176.000 -0.044 0.000 0.972 37 Q CA 1.476 57.238 55.803 -0.068 0.000 0.903 37 Q CB -0.027 28.651 28.738 -0.099 0.000 0.967 37 Q HN 1.836 nan 8.270 nan 0.000 0.486 38 G N 0.013 108.792 108.800 -0.034 0.000 2.248 38 G HA2 -0.212 3.749 3.960 0.002 0.000 0.263 38 G HA3 -0.212 3.749 3.960 0.002 0.000 0.263 38 G C -0.622 174.261 174.900 -0.029 0.000 1.082 38 G CA -0.032 45.056 45.100 -0.020 0.000 0.863 38 G HN 0.136 nan 8.290 nan 0.000 0.495 39 E N -0.696 119.478 120.200 -0.044 0.000 2.367 39 E HA 0.447 4.798 4.350 0.002 0.000 0.273 39 E C -0.577 175.994 176.600 -0.048 0.000 0.903 39 E CA -1.048 55.322 56.400 -0.050 0.000 0.764 39 E CB 1.697 31.354 29.700 -0.072 0.000 1.252 39 E HN 0.163 nan 8.360 nan 0.000 0.446 40 E N 1.635 121.811 120.200 -0.039 0.000 1.996 40 E HA 0.093 4.444 4.350 0.002 0.000 0.280 40 E C 0.847 177.421 176.600 -0.043 0.000 1.092 40 E CA -0.171 56.209 56.400 -0.033 0.000 0.862 40 E CB 0.396 30.084 29.700 -0.020 0.000 1.066 40 E HN 0.375 nan 8.360 nan 0.000 0.396 41 V N 2.225 122.105 119.914 -0.057 0.000 2.867 41 V HA -0.111 4.010 4.120 0.002 0.000 0.260 41 V C 1.330 177.402 176.094 -0.036 0.000 1.099 41 V CA 1.259 63.517 62.300 -0.070 0.000 1.122 41 V CB -0.298 31.462 31.823 -0.104 0.000 0.708 41 V HN 0.413 nan 8.190 nan 0.000 0.490 42 E N 0.798 120.985 120.200 -0.020 0.000 2.285 42 E HA -0.087 4.264 4.350 0.002 0.000 0.194 42 E C 2.158 178.764 176.600 0.010 0.000 0.997 42 E CA 1.126 57.525 56.400 -0.001 0.000 0.845 42 E CB 0.052 29.752 29.700 0.000 0.000 0.782 42 E HN 0.820 nan 8.360 nan 0.000 0.491 43 E N 0.766 120.968 120.200 0.003 0.000 2.046 43 E HA -0.068 4.283 4.350 0.002 0.000 0.190 43 E C 2.063 178.685 176.600 0.036 0.000 0.982 43 E CA 0.862 57.269 56.400 0.013 0.000 0.800 43 E CB -0.039 29.660 29.700 -0.000 0.000 0.756 43 E HN 0.152 nan 8.360 nan 0.000 0.449 44 A N 1.617 124.452 122.820 0.025 0.000 1.902 44 A HA -0.206 4.115 4.320 0.002 0.000 0.217 44 A C 2.105 179.806 177.584 0.195 0.000 1.181 44 A CA 1.422 53.507 52.037 0.080 0.000 0.623 44 A CB -0.461 18.515 19.000 -0.040 0.000 0.818 44 A HN 0.055 nan 8.150 nan 0.000 0.443 45 R N -0.271 120.291 120.500 0.103 0.000 2.152 45 R HA -0.140 4.201 4.340 0.002 0.000 0.232 45 R C 1.869 178.208 176.300 0.064 0.000 1.117 45 R CA 1.647 57.800 56.100 0.088 0.000 0.981 45 R CB -0.147 30.180 30.300 0.044 0.000 0.870 45 R HN 0.723 nan 8.270 nan 0.000 0.451 46 E N -0.236 119.999 120.200 0.059 0.000 2.122 46 E HA -0.148 4.203 4.350 0.002 0.000 0.190 46 E C 1.788 178.417 176.600 0.048 0.000 0.977 46 E CA 0.618 57.042 56.400 0.040 0.000 0.820 46 E CB 0.039 29.758 29.700 0.031 0.000 0.770 46 E HN 0.207 nan 8.360 nan 0.000 0.462 47 K N 1.170 121.623 120.400 0.087 0.000 2.209 47 K HA -0.098 4.223 4.320 0.002 0.000 0.204 47 K C 2.011 178.656 176.600 0.074 0.000 1.048 47 K CA 0.965 57.315 56.287 0.106 0.000 0.940 47 K CB 0.005 32.603 32.500 0.163 0.000 0.729 47 K HN 0.055 nan 8.250 nan 0.000 0.451 48 A N 1.245 124.084 122.820 0.033 0.000 1.873 48 A HA -0.078 4.243 4.320 0.002 0.000 0.215 48 A C 2.049 179.547 177.584 -0.143 0.000 1.186 48 A CA 1.053 52.940 52.037 -0.250 0.000 0.616 48 A CB -0.536 18.269 19.000 -0.325 0.000 0.823 48 A HN 0.294 nan 8.150 nan 0.000 0.442 49 L N -1.157 120.031 121.223 -0.059 0.000 2.083 49 L HA -0.159 4.182 4.340 0.002 0.000 0.209 49 L C 2.810 179.665 176.870 -0.025 0.000 1.083 49 L CA 1.503 56.322 54.840 -0.036 0.000 0.752 49 L CB -0.468 41.584 42.059 -0.011 0.000 0.899 49 L HN 0.425 nan 8.230 nan 0.000 0.433 50 R N -0.153 120.340 120.500 -0.011 0.000 2.070 50 R HA -0.147 4.194 4.340 0.002 0.000 0.233 50 R C 2.174 178.473 176.300 -0.002 0.000 1.137 50 R CA 2.026 58.127 56.100 0.002 0.000 0.945 50 R CB -0.262 30.049 30.300 0.018 0.000 0.845 50 R HN 0.253 nan 8.270 nan 0.000 0.430 51 T N -1.354 113.193 114.554 -0.013 0.000 2.977 51 T HA 0.000 4.351 4.350 0.002 0.000 0.271 51 T C 1.090 175.781 174.700 -0.015 0.000 1.105 51 T CA 1.304 63.399 62.100 -0.008 0.000 1.116 51 T CB 0.213 69.067 68.868 -0.024 0.000 0.878 51 T HN 0.647 nan 8.240 nan 0.000 0.509 52 G N 0.312 109.091 108.800 -0.035 0.000 2.370 52 G HA2 0.145 4.106 3.960 0.002 0.000 0.174 52 G HA3 0.145 4.106 3.960 0.002 0.000 0.174 52 G C 0.187 175.065 174.900 -0.036 0.000 1.002 52 G CA -0.273 44.814 45.100 -0.021 0.000 0.730 52 G HN 0.740 nan 8.290 nan 0.000 0.497 53 A N 1.023 123.799 122.820 -0.073 0.000 2.498 53 A HA 0.599 4.920 4.320 0.002 0.000 0.239 53 A C 1.746 179.309 177.584 -0.034 0.000 1.068 53 A CA 1.271 53.266 52.037 -0.071 0.000 0.766 53 A CB 0.431 19.360 19.000 -0.117 0.000 1.003 53 A HN 1.592 nan 8.150 nan 0.000 0.497 54 S N 0.962 116.650 115.700 -0.019 0.000 2.496 54 S HA 0.113 4.584 4.470 0.002 0.000 0.224 54 S C 0.503 175.101 174.600 -0.002 0.000 0.996 54 S CA 0.955 59.150 58.200 -0.007 0.000 0.927 54 S CB -0.162 63.037 63.200 -0.001 0.000 0.774 54 S HN 0.814 nan 8.310 nan 0.000 0.524 55 K N -0.142 120.256 120.400 -0.003 0.000 2.570 55 K HA 0.570 4.891 4.320 0.002 0.000 0.256 55 K C -2.159 174.450 176.600 0.015 0.000 0.939 55 K CA -0.369 55.924 56.287 0.010 0.000 0.833 55 K CB 1.641 34.153 32.500 0.020 0.000 1.318 55 K HN 0.149 nan 8.250 nan 0.000 0.433 56 A N 5.330 128.164 122.820 0.025 0.000 2.330 56 A HA 0.702 5.023 4.320 0.002 0.000 0.313 56 A C -0.981 176.648 177.584 0.076 0.000 1.124 56 A CA -0.754 51.307 52.037 0.040 0.000 0.774 56 A CB 0.485 19.493 19.000 0.014 0.000 1.198 56 A HN 0.637 nan 8.150 nan 0.000 0.465 57 I N 1.730 122.380 120.570 0.132 0.000 2.474 57 I HA 0.651 4.823 4.170 0.002 0.000 0.294 57 I C 0.291 176.497 176.117 0.148 0.000 1.005 57 I CA -0.478 60.929 61.300 0.178 0.000 1.113 57 I CB 2.196 40.366 38.000 0.284 0.000 1.289 57 I HN 0.718 nan 8.210 nan 0.000 0.436 58 A N 7.618 130.491 122.820 0.088 0.000 2.381 58 A HA 0.868 5.189 4.320 0.002 0.000 0.299 58 A C -1.148 176.449 177.584 0.022 0.000 1.049 58 A CA -0.420 51.603 52.037 -0.023 0.000 0.715 58 A CB 1.106 20.085 19.000 -0.035 0.000 1.222 58 A HN 0.646 nan 8.150 nan 0.000 0.428 59 L N 1.624 122.837 121.223 -0.017 0.000 2.381 59 L HA 0.455 4.796 4.340 0.002 0.000 0.268 59 L C -0.799 176.041 176.870 -0.050 0.000 0.997 59 L CA -0.992 53.864 54.840 0.028 0.000 0.818 59 L CB 2.214 44.353 42.059 0.133 0.000 1.310 59 L HN 0.719 nan 8.230 nan 0.000 0.416 60 D N 3.291 123.677 120.400 -0.022 0.000 2.365 60 D HA 0.236 4.877 4.640 0.002 0.000 0.237 60 D C 0.115 176.400 176.300 -0.025 0.000 1.190 60 D CA 0.024 54.005 54.000 -0.031 0.000 0.867 60 D CB 1.054 41.850 40.800 -0.006 0.000 1.050 60 D HN 0.442 nan 8.370 nan 0.000 0.491 61 L N 3.545 124.734 121.223 -0.056 0.000 2.910 61 L HA 0.164 4.505 4.340 0.002 0.000 0.252 61 L C 1.847 178.734 176.870 0.028 0.000 1.195 61 L CA -0.364 54.456 54.840 -0.032 0.000 1.003 61 L CB 0.219 42.209 42.059 -0.116 0.000 1.328 61 L HN 0.129 nan 8.230 nan 0.000 0.540 62 K N 0.735 121.153 120.400 0.029 0.000 2.020 62 K HA -0.182 4.139 4.320 0.002 0.000 0.212 62 K C 2.023 178.683 176.600 0.100 0.000 1.050 62 K CA 1.504 57.842 56.287 0.086 0.000 0.929 62 K CB 0.038 32.568 32.500 0.050 0.000 0.714 62 K HN 0.161 nan 8.250 nan 0.000 0.443 63 E N 0.399 120.631 120.200 0.054 0.000 2.051 63 E HA -0.239 4.112 4.350 0.002 0.000 0.192 63 E C 2.101 178.731 176.600 0.049 0.000 0.991 63 E CA 1.140 57.554 56.400 0.023 0.000 0.799 63 E CB -0.118 29.598 29.700 0.028 0.000 0.748 63 E HN 0.456 nan 8.360 nan 0.000 0.449 64 E N -0.013 120.261 120.200 0.123 0.000 2.077 64 E HA -0.189 4.162 4.350 0.002 0.000 0.193 64 E C 2.020 178.802 176.600 0.303 0.000 0.989 64 E CA 0.650 57.179 56.400 0.216 0.000 0.800 64 E CB -0.212 29.650 29.700 0.271 0.000 0.746 64 E HN 0.113 nan 8.360 nan 0.000 0.452 65 F N 1.268 121.233 119.950 0.024 0.000 2.043 65 F HA -0.240 4.288 4.527 0.002 0.000 0.297 65 F C 2.016 177.815 175.800 -0.002 0.000 1.121 65 F CA 1.638 59.605 58.000 -0.055 0.000 1.199 65 F CB -0.778 38.137 39.000 -0.141 0.000 0.968 65 F HN -0.088 nan 8.300 nan 0.000 0.478 66 V N 1.273 121.006 119.914 -0.301 0.000 2.379 66 V HA -0.216 3.905 4.120 0.002 0.000 0.245 66 V C 2.681 178.370 176.094 -0.675 0.000 1.044 66 V CA 2.109 64.026 62.300 -0.638 0.000 1.036 66 V CB -0.839 30.618 31.823 -0.610 0.000 0.664 66 V HN 0.334 nan 8.190 nan 0.000 0.453 67 R N 0.340 120.598 120.500 -0.403 0.000 2.066 67 R HA -0.156 4.185 4.340 0.002 0.000 0.232 67 R C 1.554 177.847 176.300 -0.011 0.000 1.131 67 R CA 2.044 58.000 56.100 -0.240 0.000 0.955 67 R CB -0.225 30.035 30.300 -0.066 0.000 0.851 67 R HN 0.478 nan 8.270 nan 0.000 0.432 68 D N -1.337 119.119 120.400 0.094 0.000 2.349 68 D HA 0.050 4.691 4.640 0.002 0.000 0.214 68 D C 0.611 176.771 176.300 -0.234 0.000 1.063 68 D CA 0.485 54.497 54.000 0.020 0.000 0.847 68 D CB 0.377 41.206 40.800 0.048 0.000 0.933 68 D HN 0.198 nan 8.370 nan 0.000 0.513 69 F N -0.822 119.103 119.950 -0.041 0.000 2.212 69 F HA 0.059 4.587 4.527 0.002 0.000 0.262 69 F C 2.158 177.790 175.800 -0.279 0.000 0.906 69 F CA -0.075 57.794 58.000 -0.219 0.000 1.127 69 F CB -0.402 38.403 39.000 -0.324 0.000 1.178 69 F HN -0.260 nan 8.300 nan 0.000 0.779 70 V N 0.646 120.429 119.914 -0.219 0.000 2.295 70 V HA -0.254 3.867 4.120 0.002 0.000 0.246 70 V C 2.243 178.401 176.094 0.108 0.000 1.049 70 V CA 1.734 63.895 62.300 -0.231 0.000 1.024 70 V CB -0.627 30.895 31.823 -0.502 0.000 0.648 70 V HN 0.158 nan 8.190 nan 0.000 0.447 71 F N 0.180 120.083 119.950 -0.079 0.000 2.102 71 F HA -0.021 4.507 4.527 0.002 0.000 0.298 71 F C 0.217 176.032 175.800 0.025 0.000 1.105 71 F CA 0.925 58.914 58.000 -0.019 0.000 1.239 71 F CB -2.587 36.412 39.000 -0.002 0.000 0.991 71 F HN 0.271 nan 8.300 nan 0.000 0.474 72 P HA -0.212 nan 4.420 nan 0.000 0.215 72 P C 2.179 179.630 177.300 0.251 0.000 1.153 72 P CA 1.644 64.893 63.100 0.249 0.000 0.853 72 P CB -0.214 31.679 31.700 0.321 0.000 0.788 73 M N -1.656 118.142 119.600 0.329 0.000 2.117 73 M HA -0.162 4.319 4.480 0.002 0.000 0.262 73 M C 1.865 178.187 176.300 0.038 0.000 1.065 73 M CA 2.016 57.518 55.300 0.337 0.000 1.114 73 M CB -0.436 32.310 32.600 0.243 0.000 1.361 73 M HN -0.140 nan 8.290 nan 0.000 0.408 74 M N -0.515 119.100 119.600 0.025 0.000 2.229 74 M HA -0.151 4.330 4.480 0.002 0.000 0.264 74 M C 2.036 178.243 176.300 -0.155 0.000 1.063 74 M CA 1.505 56.776 55.300 -0.048 0.000 1.114 74 M CB -0.463 32.142 32.600 0.009 0.000 1.387 74 M HN 0.275 nan 8.290 nan 0.000 0.420 75 R N 0.380 120.795 120.500 -0.141 0.000 2.159 75 R HA -0.086 4.255 4.340 0.002 0.000 0.237 75 R C 2.077 178.169 176.300 -0.346 0.000 1.131 75 R CA 1.366 57.355 56.100 -0.186 0.000 0.982 75 R CB -0.428 29.815 30.300 -0.096 0.000 0.868 75 R HN 0.359 nan 8.270 nan 0.000 0.453 76 A N 0.153 122.606 122.820 -0.612 0.000 2.208 76 A HA 0.194 4.516 4.320 0.002 0.000 0.209 76 A C 1.367 178.422 177.584 -0.882 0.000 1.161 76 A CA 0.627 51.866 52.037 -1.331 0.000 0.782 76 A CB -0.091 17.498 19.000 -2.352 0.000 0.816 76 A HN 0.406 nan 8.150 nan 0.000 0.477 77 G N -0.978 107.544 108.800 -0.464 0.000 2.273 77 G HA2 0.056 4.017 3.960 0.002 0.000 0.280 77 G HA3 0.056 4.017 3.960 0.002 0.000 0.280 77 G C 0.371 175.187 174.900 -0.140 0.000 1.047 77 G CA 0.402 45.345 45.100 -0.262 0.000 0.869 77 G HN 1.602 nan 8.290 nan 0.000 0.502 78 A N -0.592 122.134 122.820 -0.158 0.000 2.522 78 A HA 0.584 4.906 4.320 0.002 0.000 0.256 78 A C 0.383 177.969 177.584 0.003 0.000 1.086 78 A CA 0.681 52.707 52.037 -0.019 0.000 0.763 78 A CB 0.778 19.863 19.000 0.141 0.000 1.024 78 A HN 1.360 nan 8.150 nan 0.000 0.502 79 V N 4.067 123.980 119.914 -0.000 0.000 2.610 79 V HA 0.165 4.287 4.120 0.002 0.000 0.298 79 V C -1.072 175.015 176.094 -0.011 0.000 1.067 79 V CA -0.498 61.770 62.300 -0.054 0.000 0.894 79 V CB 1.349 33.097 31.823 -0.124 0.000 1.015 79 V HN 0.817 nan 8.190 nan 0.000 0.432 80 Y N 3.781 124.004 120.300 -0.128 0.000 2.359 80 Y HA 0.339 4.890 4.550 0.002 0.000 0.334 80 Y C 1.164 177.006 175.900 -0.097 0.000 1.058 80 Y CA -0.222 57.798 58.100 -0.133 0.000 1.244 80 Y CB 0.547 38.906 38.460 -0.169 0.000 1.187 80 Y HN 0.868 nan 8.280 nan 0.000 0.510 81 E N 4.311 124.123 120.200 -0.646 0.000 2.199 81 E HA -0.320 4.031 4.350 0.002 0.000 0.208 81 E C 1.174 177.637 176.600 -0.228 0.000 1.310 81 E CA 0.651 56.768 56.400 -0.472 0.000 0.709 81 E CB -1.463 27.898 29.700 -0.565 0.000 1.127 81 E HN 1.194 nan 8.360 nan 0.000 0.354 82 G N -1.130 107.498 108.800 -0.288 0.000 2.435 82 G HA2 -0.423 3.538 3.960 0.002 0.000 0.245 82 G HA3 -0.423 3.538 3.960 0.002 0.000 0.245 82 G C 0.567 175.036 174.900 -0.717 0.000 1.073 82 G CA 0.907 45.693 45.100 -0.525 0.000 0.638 82 G HN 0.440 nan 8.290 nan 0.000 0.521 83 Y N -2.125 118.144 120.300 -0.052 0.000 2.476 83 Y HA 0.426 4.977 4.550 0.002 0.000 0.274 83 Y C 0.864 176.774 175.900 0.017 0.000 1.120 83 Y CA -0.486 57.595 58.100 -0.032 0.000 1.214 83 Y CB 0.204 38.676 38.460 0.021 0.000 1.285 83 Y HN 0.198 nan 8.280 nan 0.000 0.520 84 Y N 3.163 123.485 120.300 0.038 0.000 2.605 84 Y HA 0.146 4.697 4.550 0.002 0.000 0.336 84 Y C 0.640 176.474 175.900 -0.110 0.000 1.111 84 Y CA -0.799 57.241 58.100 -0.099 0.000 1.422 84 Y CB 0.347 38.740 38.460 -0.111 0.000 1.193 84 Y HN 0.130 nan 8.280 nan 0.000 0.526 85 L N 7.456 128.484 121.223 -0.326 0.000 2.645 85 L HA 0.016 4.357 4.340 0.002 0.000 0.235 85 L C 0.688 177.148 176.870 -0.683 0.000 1.150 85 L CA 0.084 54.688 54.840 -0.393 0.000 0.911 85 L CB -0.487 41.455 42.059 -0.196 0.000 1.077 85 L HN 0.800 nan 8.230 nan 0.000 0.438 86 L N -0.459 119.847 121.223 -1.527 0.000 3.843 86 L HA -0.281 4.060 4.340 0.002 0.000 0.411 86 L C 1.805 178.217 176.870 -0.763 0.000 1.205 86 L CA 0.143 54.193 54.840 -1.316 0.000 0.945 86 L CB -1.993 39.721 42.059 -0.574 0.000 1.929 86 L HN 0.444 nan 8.230 nan 0.000 0.934 87 G N -0.661 107.613 108.800 -0.877 0.000 2.476 87 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 87 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 87 G C 1.265 175.908 174.900 -0.428 0.000 1.164 87 G CA 1.586 46.130 45.100 -0.927 0.000 0.768 87 G HN 0.436 nan 8.290 nan 0.000 0.560 88 T N 0.953 115.429 114.554 -0.131 0.000 2.851 88 T HA -0.017 4.334 4.350 0.002 0.000 0.262 88 T C 2.876 177.538 174.700 -0.062 0.000 1.043 88 T CA 1.224 63.380 62.100 0.094 0.000 1.140 88 T CB -0.227 68.798 68.868 0.262 0.000 0.872 88 T HN 0.273 nan 8.240 nan 0.000 0.446 89 S N 2.330 117.983 115.700 -0.079 0.000 2.368 89 S HA -0.156 4.315 4.470 0.002 0.000 0.226 89 S C 1.945 176.407 174.600 -0.231 0.000 1.044 89 S CA 1.654 59.754 58.200 -0.166 0.000 1.062 89 S CB -0.510 62.602 63.200 -0.147 0.000 0.931 89 S HN 0.619 nan 8.310 nan 0.000 0.440 90 I N 0.917 121.349 120.570 -0.230 0.000 3.291 90 I HA 0.245 4.416 4.170 0.002 0.000 0.279 90 I C 1.934 177.942 176.117 -0.182 0.000 1.294 90 I CA 0.198 61.316 61.300 -0.303 0.000 1.428 90 I CB -0.948 36.868 38.000 -0.306 0.000 1.070 90 I HN 0.159 nan 8.210 nan 0.000 0.478 91 A N 1.378 124.122 122.820 -0.128 0.000 1.878 91 A HA 0.019 4.340 4.320 0.002 0.000 0.213 91 A C 2.322 179.667 177.584 -0.399 0.000 1.192 91 A CA 0.511 52.383 52.037 -0.274 0.000 0.619 91 A CB -0.269 18.510 19.000 -0.369 0.000 0.837 91 A HN 0.207 nan 8.150 nan 0.000 0.446 92 R N 0.142 120.390 120.500 -0.420 0.000 2.096 92 R HA -0.131 4.210 4.340 0.002 0.000 0.240 92 R C -0.484 175.538 176.300 -0.463 0.000 1.139 92 R CA 1.874 57.591 56.100 -0.638 0.000 0.952 92 R CB -2.498 27.254 30.300 -0.912 0.000 0.854 92 R HN 0.380 nan 8.270 nan 0.000 0.436 93 P HA -0.140 nan 4.420 nan 0.000 0.216 93 P C 1.732 179.090 177.300 0.097 0.000 1.153 93 P CA 0.895 63.989 63.100 -0.009 0.000 0.858 93 P CB -0.119 31.556 31.700 -0.041 0.000 0.789 94 L N -0.872 120.145 121.223 -0.344 0.000 1.989 94 L HA -0.202 4.139 4.340 0.002 0.000 0.211 94 L C 2.253 179.137 176.870 0.024 0.000 1.071 94 L CA 1.945 56.502 54.840 -0.471 0.000 0.749 94 L CB -0.755 40.721 42.059 -0.972 0.000 0.890 94 L HN -0.075 nan 8.230 nan 0.000 0.431 95 I N 0.030 120.599 120.570 -0.002 0.000 2.099 95 I HA -0.335 3.837 4.170 0.002 0.000 0.239 95 I C 2.836 179.144 176.117 0.319 0.000 1.066 95 I CA 1.398 62.844 61.300 0.244 0.000 1.324 95 I CB -0.635 37.537 38.000 0.286 0.000 1.037 95 I HN 0.334 nan 8.210 nan 0.000 0.401 96 A N 0.751 123.741 122.820 0.284 0.000 1.917 96 A HA -0.308 4.013 4.320 0.002 0.000 0.219 96 A C 2.394 180.072 177.584 0.157 0.000 1.182 96 A CA 2.261 54.467 52.037 0.281 0.000 0.633 96 A CB -0.691 18.457 19.000 0.248 0.000 0.819 96 A HN 0.443 nan 8.150 nan 0.000 0.448 97 K N -1.372 119.132 120.400 0.173 0.000 2.063 97 K HA -0.262 4.059 4.320 0.002 0.000 0.208 97 K C 1.850 178.393 176.600 -0.094 0.000 1.048 97 K CA 2.015 58.338 56.287 0.060 0.000 0.928 97 K CB -0.297 32.322 32.500 0.198 0.000 0.713 97 K HN 0.651 nan 8.250 nan 0.000 0.442 98 H N 0.205 119.240 119.070 -0.058 0.000 2.403 98 H HA 0.043 4.600 4.556 0.002 0.000 0.298 98 H C 1.910 176.998 175.328 -0.400 0.000 1.059 98 H CA 1.385 57.265 56.048 -0.281 0.000 1.363 98 H CB 0.069 29.549 29.762 -0.470 0.000 1.410 98 H HN 0.080 nan 8.280 nan 0.000 0.528 99 L N -0.433 120.699 121.223 -0.151 0.000 2.012 99 L HA -0.201 4.140 4.340 0.002 0.000 0.210 99 L C 2.164 178.975 176.870 -0.097 0.000 1.073 99 L CA 1.020 55.795 54.840 -0.109 0.000 0.748 99 L CB -0.381 41.704 42.059 0.043 0.000 0.891 99 L HN 0.200 nan 8.230 nan 0.000 0.431 100 V N -0.281 119.588 119.914 -0.075 0.000 2.358 100 V HA -0.260 3.861 4.120 0.002 0.000 0.246 100 V C 2.657 178.692 176.094 -0.098 0.000 1.047 100 V CA 1.784 64.040 62.300 -0.074 0.000 1.035 100 V CB -0.638 31.146 31.823 -0.066 0.000 0.658 100 V HN 0.475 nan 8.190 nan 0.000 0.452 101 R N 0.195 120.609 120.500 -0.143 0.000 2.073 101 R HA -0.159 4.182 4.340 0.002 0.000 0.234 101 R C 2.265 178.493 176.300 -0.121 0.000 1.134 101 R CA 2.040 58.051 56.100 -0.150 0.000 0.952 101 R CB -0.359 29.801 30.300 -0.233 0.000 0.850 101 R HN 0.452 nan 8.270 nan 0.000 0.433 102 I N 1.076 121.556 120.570 -0.150 0.000 2.113 102 I HA -0.246 3.925 4.170 0.002 0.000 0.238 102 I C 2.687 178.763 176.117 -0.069 0.000 1.070 102 I CA 1.359 62.590 61.300 -0.113 0.000 1.332 102 I CB -0.542 37.360 38.000 -0.163 0.000 1.044 102 I HN 0.331 nan 8.210 nan 0.000 0.402 103 A N 0.139 122.918 122.820 -0.067 0.000 1.958 103 A HA -0.324 3.997 4.320 0.002 0.000 0.221 103 A C 2.269 179.832 177.584 -0.035 0.000 1.178 103 A CA 2.378 54.389 52.037 -0.043 0.000 0.642 103 A CB -0.749 18.226 19.000 -0.042 0.000 0.816 103 A HN 0.558 nan 8.150 nan 0.000 0.453 104 E N -0.800 119.374 120.200 -0.042 0.000 2.216 104 E HA -0.125 4.226 4.350 0.002 0.000 0.192 104 E C 1.904 178.488 176.600 -0.026 0.000 0.988 104 E CA 0.874 57.255 56.400 -0.032 0.000 0.834 104 E CB -0.031 29.646 29.700 -0.038 0.000 0.772 104 E HN 0.766 nan 8.360 nan 0.000 0.479 105 E N 0.016 120.198 120.200 -0.031 0.000 2.112 105 E HA -0.104 4.248 4.350 0.002 0.000 0.190 105 E C 1.450 178.043 176.600 -0.012 0.000 0.979 105 E CA 0.614 57.002 56.400 -0.020 0.000 0.814 105 E CB 0.243 29.930 29.700 -0.022 0.000 0.762 105 E HN 0.157 nan 8.360 nan 0.000 0.460 106 E N -0.338 119.854 120.200 -0.014 0.000 2.489 106 E HA 0.038 4.389 4.350 0.002 0.000 0.193 106 E C 0.849 177.446 176.600 -0.006 0.000 1.057 106 E CA 0.488 56.884 56.400 -0.007 0.000 0.866 106 E CB 0.664 30.361 29.700 -0.005 0.000 0.916 106 E HN 0.330 nan 8.360 nan 0.000 0.500 107 G N 1.621 110.416 108.800 -0.009 0.000 2.246 107 G HA2 -0.271 3.690 3.960 0.002 0.000 0.273 107 G HA3 -0.271 3.690 3.960 0.002 0.000 0.273 107 G C 0.278 175.174 174.900 -0.007 0.000 1.055 107 G CA 0.360 45.456 45.100 -0.006 0.000 0.851 107 G HN 0.449 nan 8.290 nan 0.000 0.500 108 A N -0.106 122.707 122.820 -0.012 0.000 2.274 108 A HA 0.713 5.034 4.320 0.002 0.000 0.309 108 A C 1.161 178.735 177.584 -0.017 0.000 1.226 108 A CA 0.459 52.487 52.037 -0.015 0.000 0.853 108 A CB 0.514 19.502 19.000 -0.020 0.000 1.146 108 A HN 0.817 nan 8.150 nan 0.000 0.518 109 E N 2.260 122.451 120.200 -0.014 0.000 2.285 109 E HA 0.249 4.600 4.350 0.002 0.000 0.194 109 E C 0.610 177.199 176.600 -0.019 0.000 0.997 109 E CA 0.963 57.358 56.400 -0.008 0.000 0.845 109 E CB 0.080 29.781 29.700 0.002 0.000 0.782 109 E HN 0.631 nan 8.360 nan 0.000 0.491 110 A N 1.399 124.193 122.820 -0.043 0.000 2.469 110 A HA 0.676 4.997 4.320 0.002 0.000 0.299 110 A C -0.525 177.015 177.584 -0.073 0.000 1.098 110 A CA -1.043 50.953 52.037 -0.067 0.000 0.737 110 A CB 1.160 20.089 19.000 -0.119 0.000 1.312 110 A HN 0.347 nan 8.150 nan 0.000 0.414 111 I N -2.246 118.277 120.570 -0.078 0.000 2.892 111 I HA 0.974 5.145 4.170 0.002 0.000 0.306 111 I C -0.265 175.794 176.117 -0.096 0.000 1.078 111 I CA -1.118 60.142 61.300 -0.066 0.000 1.032 111 I CB 2.298 40.272 38.000 -0.042 0.000 1.229 111 I HN 0.898 nan 8.210 nan 0.000 0.435 112 A N 2.040 124.806 122.820 -0.090 0.000 2.556 112 A HA 0.916 5.237 4.320 0.002 0.000 0.294 112 A C -1.435 176.052 177.584 -0.161 0.000 1.091 112 A CA -0.471 51.469 52.037 -0.161 0.000 0.704 112 A CB 1.365 20.288 19.000 -0.130 0.000 1.300 112 A HN 1.147 nan 8.150 nan 0.000 0.406 113 H N -1.954 116.980 119.070 -0.227 0.000 3.016 113 H HA 0.676 5.233 4.556 0.002 0.000 0.362 113 H C 0.108 175.307 175.328 -0.216 0.000 1.233 113 H CA -0.296 55.529 56.048 -0.371 0.000 1.124 113 H CB 1.401 30.670 29.762 -0.822 0.000 1.850 113 H HN 0.799 nan 8.280 nan 0.000 0.549 114 G N 0.168 108.991 108.800 0.039 0.000 3.702 114 G HA2 0.497 4.458 3.960 0.002 0.000 0.288 114 G HA3 0.497 4.458 3.960 0.002 0.000 0.288 114 G C 0.041 175.041 174.900 0.167 0.000 1.193 114 G CA 0.018 45.233 45.100 0.191 0.000 0.952 114 G HN 0.873 nan 8.290 nan 0.000 0.544 115 A N 0.849 123.826 122.820 0.263 0.000 2.371 115 A HA 0.630 4.951 4.320 0.002 0.000 0.257 115 A C 1.036 178.497 177.584 -0.205 0.000 1.089 115 A CA 0.224 52.254 52.037 -0.012 0.000 0.794 115 A CB 0.290 19.297 19.000 0.011 0.000 1.029 115 A HN 0.568 nan 8.150 nan 0.000 0.488 116 T N -0.497 113.742 114.554 -0.525 0.000 2.754 116 T HA 0.433 4.784 4.350 0.002 0.000 0.286 116 T C 1.234 175.834 174.700 -0.167 0.000 0.997 116 T CA 0.110 61.877 62.100 -0.556 0.000 0.982 116 T CB 1.039 69.452 68.868 -0.759 0.000 1.027 116 T HN 0.973 nan 8.240 nan 0.000 0.529 117 G N -0.385 108.373 108.800 -0.070 0.000 2.813 117 G HA2 0.033 3.995 3.960 0.002 0.000 0.209 117 G HA3 0.033 3.995 3.960 0.002 0.000 0.209 117 G C 1.183 176.068 174.900 -0.026 0.000 1.150 117 G CA -0.171 44.920 45.100 -0.015 0.000 0.785 117 G HN 0.774 nan 8.290 nan 0.000 0.535 118 K N -0.063 120.303 120.400 -0.057 0.000 2.367 118 K HA 0.233 4.554 4.320 0.002 0.000 0.194 118 K C 1.375 177.951 176.600 -0.040 0.000 1.027 118 K CA 0.141 56.405 56.287 -0.038 0.000 1.075 118 K CB 0.982 33.462 32.500 -0.034 0.000 0.845 118 K HN 0.224 nan 8.250 nan 0.000 0.529 119 G N 0.114 108.875 108.800 -0.065 0.000 2.938 119 G HA2 0.091 4.052 3.960 0.002 0.000 0.258 119 G HA3 0.091 4.052 3.960 0.002 0.000 0.258 119 G C 0.071 174.945 174.900 -0.043 0.000 1.356 119 G CA -0.537 44.531 45.100 -0.053 0.000 1.052 119 G HN -0.074 nan 8.290 nan 0.000 0.550 120 N N -0.096 118.561 118.700 -0.071 0.000 2.368 120 N HA -0.052 4.689 4.740 0.002 0.000 0.176 120 N C 1.337 176.772 175.510 -0.125 0.000 1.021 120 N CA 0.487 53.472 53.050 -0.108 0.000 0.888 120 N CB 0.160 38.471 38.487 -0.293 0.000 0.995 120 N HN 0.414 nan 8.380 nan 0.000 0.437 121 D N 2.060 122.387 120.400 -0.122 0.000 2.158 121 D HA -0.200 4.441 4.640 0.002 0.000 0.197 121 D C 2.091 178.354 176.300 -0.062 0.000 0.995 121 D CA 1.010 54.938 54.000 -0.119 0.000 0.846 121 D CB -0.122 40.670 40.800 -0.013 0.000 0.941 121 D HN 0.586 nan 8.370 nan 0.000 0.456 122 Q N 0.579 120.347 119.800 -0.052 0.000 2.096 122 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 122 Q C 2.225 178.213 176.000 -0.019 0.000 0.982 122 Q CA 1.378 57.144 55.803 -0.060 0.000 0.850 122 Q CB -0.528 28.250 28.738 0.067 0.000 0.901 122 Q HN 0.133 nan 8.270 nan 0.000 0.422 123 V N 1.318 121.223 119.914 -0.014 0.000 2.427 123 V HA -0.220 3.901 4.120 0.002 0.000 0.248 123 V C 2.427 178.478 176.094 -0.072 0.000 1.051 123 V CA 2.140 64.441 62.300 0.002 0.000 1.048 123 V CB -0.659 31.209 31.823 0.074 0.000 0.666 123 V HN 0.333 nan 8.190 nan 0.000 0.456 124 R N -0.625 119.782 120.500 -0.156 0.000 2.073 124 R HA -0.097 4.244 4.340 0.002 0.000 0.234 124 R C 2.275 178.443 176.300 -0.220 0.000 1.134 124 R CA 1.840 57.795 56.100 -0.242 0.000 0.952 124 R CB -0.532 29.542 30.300 -0.377 0.000 0.850 124 R HN 0.434 nan 8.270 nan 0.000 0.433 125 F N 1.141 120.980 119.950 -0.185 0.000 2.102 125 F HA -0.179 4.349 4.527 0.002 0.000 0.298 125 F C 2.364 178.090 175.800 -0.124 0.000 1.105 125 F CA 1.439 59.334 58.000 -0.175 0.000 1.239 125 F CB -0.082 38.693 39.000 -0.374 0.000 0.991 125 F HN 0.070 nan 8.300 nan 0.000 0.474 126 E N 0.206 120.445 120.200 0.065 0.000 2.072 126 E HA -0.153 4.199 4.350 0.002 0.000 0.190 126 E C 2.287 178.879 176.600 -0.013 0.000 0.982 126 E CA 0.941 57.308 56.400 -0.054 0.000 0.803 126 E CB -0.264 29.470 29.700 0.055 0.000 0.755 126 E HN 0.393 nan 8.360 nan 0.000 0.453 127 L N 0.801 122.065 121.223 0.068 0.000 2.083 127 L HA -0.170 4.171 4.340 0.002 0.000 0.209 127 L C 2.483 179.433 176.870 0.133 0.000 1.083 127 L CA 1.113 56.017 54.840 0.107 0.000 0.752 127 L CB -0.578 41.427 42.059 -0.089 0.000 0.899 127 L HN 0.202 nan 8.230 nan 0.000 0.433 128 T N -0.119 114.503 114.554 0.113 0.000 2.737 128 T HA -0.132 4.219 4.350 0.002 0.000 0.265 128 T C 2.052 176.820 174.700 0.114 0.000 1.038 128 T CA 1.273 63.501 62.100 0.214 0.000 1.144 128 T CB -0.211 68.807 68.868 0.250 0.000 0.866 128 T HN 0.437 nan 8.240 nan 0.000 0.434 129 A N 0.686 123.517 122.820 0.018 0.000 1.851 129 A HA -0.138 4.184 4.320 0.002 0.000 0.216 129 A C 2.082 179.639 177.584 -0.044 0.000 1.195 129 A CA 1.687 53.679 52.037 -0.076 0.000 0.622 129 A CB -1.294 17.575 19.000 -0.219 0.000 0.831 129 A HN 0.664 nan 8.150 nan 0.000 0.444 130 Y N -0.361 119.982 120.300 0.072 0.000 2.224 130 Y HA -0.124 4.427 4.550 0.002 0.000 0.289 130 Y C 2.913 178.847 175.900 0.056 0.000 1.146 130 Y CA 0.573 58.709 58.100 0.060 0.000 1.182 130 Y CB -0.228 38.272 38.460 0.066 0.000 0.983 130 Y HN 0.376 nan 8.280 nan 0.000 0.524 131 A N 0.063 123.016 122.820 0.222 0.000 1.969 131 A HA -0.112 4.209 4.320 0.002 0.000 0.218 131 A C 2.102 179.732 177.584 0.077 0.000 1.169 131 A CA 1.315 53.449 52.037 0.162 0.000 0.635 131 A CB -0.787 18.334 19.000 0.201 0.000 0.810 131 A HN 0.475 nan 8.150 nan 0.000 0.445 132 L N -1.856 119.380 121.223 0.022 0.000 2.162 132 L HA 0.116 4.457 4.340 0.002 0.000 0.205 132 L C 1.280 178.140 176.870 -0.016 0.000 1.086 132 L CA 0.865 55.669 54.840 -0.059 0.000 0.778 132 L CB -0.030 41.941 42.059 -0.147 0.000 0.928 132 L HN 0.232 nan 8.230 nan 0.000 0.446 133 K N 0.560 120.974 120.400 0.025 0.000 2.723 133 K HA 0.205 4.526 4.320 0.002 0.000 0.229 133 K C -2.050 174.614 176.600 0.106 0.000 1.022 133 K CA -1.517 54.793 56.287 0.039 0.000 1.045 133 K CB 1.888 34.396 32.500 0.014 0.000 1.227 133 K HN -0.255 nan 8.250 nan 0.000 0.516 134 P HA -0.190 nan 4.420 nan 0.000 0.217 134 P C 0.171 177.564 177.300 0.156 0.000 1.148 134 P CA 1.504 64.690 63.100 0.143 0.000 0.828 134 P CB 0.185 31.932 31.700 0.078 0.000 0.783 135 D N -1.637 118.830 120.400 0.113 0.000 2.388 135 D HA 0.108 4.750 4.640 0.002 0.000 0.221 135 D C 0.811 177.180 176.300 0.115 0.000 1.133 135 D CA -0.675 53.387 54.000 0.103 0.000 0.831 135 D CB -0.885 39.950 40.800 0.059 0.000 0.962 135 D HN 0.212 nan 8.370 nan 0.000 0.502 136 I N 0.428 121.081 120.570 0.137 0.000 2.696 136 I HA 0.081 4.252 4.170 0.002 0.000 0.284 136 I C 0.138 176.330 176.117 0.125 0.000 1.129 136 I CA -0.540 60.811 61.300 0.085 0.000 1.410 136 I CB 0.792 38.809 38.000 0.029 0.000 1.399 136 I HN -0.120 nan 8.210 nan 0.000 0.579 137 K N 6.223 126.661 120.400 0.065 0.000 2.156 137 K HA 0.519 4.840 4.320 0.002 0.000 0.271 137 K C -1.564 175.038 176.600 0.003 0.000 0.995 137 K CA -0.620 55.710 56.287 0.072 0.000 0.890 137 K CB 1.439 33.963 32.500 0.040 0.000 1.073 137 K HN 0.492 nan 8.250 nan 0.000 0.454 138 V N 5.786 125.712 119.914 0.019 0.000 2.555 138 V HA 0.478 4.599 4.120 0.002 0.000 0.302 138 V C -0.325 175.741 176.094 -0.046 0.000 1.038 138 V CA -0.852 61.416 62.300 -0.054 0.000 0.887 138 V CB 1.616 33.375 31.823 -0.108 0.000 0.991 138 V HN 0.691 nan 8.190 nan 0.000 0.434 139 I N 3.280 123.774 120.570 -0.126 0.000 2.436 139 I HA 0.718 4.889 4.170 0.002 0.000 0.289 139 I C 0.028 175.972 176.117 -0.288 0.000 1.010 139 I CA -0.624 60.596 61.300 -0.133 0.000 1.098 139 I CB 2.010 39.916 38.000 -0.157 0.000 1.266 139 I HN 0.672 nan 8.210 nan 0.000 0.434 140 A N 7.553 130.198 122.820 -0.291 0.000 2.664 140 A HA 0.591 4.912 4.320 0.002 0.000 0.338 140 A C -2.047 175.262 177.584 -0.457 0.000 1.280 140 A CA -1.453 50.290 52.037 -0.490 0.000 0.809 140 A CB 0.265 19.048 19.000 -0.362 0.000 1.114 140 A HN 0.472 nan 8.150 nan 0.000 0.479 141 P HA -0.217 nan 4.420 nan 0.000 0.218 141 P C 0.826 177.147 177.300 -1.632 0.000 1.154 141 P CA 1.588 63.961 63.100 -1.212 0.000 0.872 141 P CB 0.020 30.944 31.700 -1.292 0.000 0.790 142 W N -0.452 119.961 121.300 -1.479 0.000 2.364 142 W HA -0.097 4.564 4.660 0.002 0.000 0.281 142 W C 2.372 178.443 176.519 -0.747 0.000 1.219 142 W CA 1.056 57.605 57.345 -1.326 0.000 1.220 142 W CB -0.541 28.543 29.460 -0.626 0.000 1.127 142 W HN -0.059 nan 8.180 nan 0.000 0.556 143 R N -0.372 119.936 120.500 -0.320 0.000 2.254 143 R HA 0.030 4.371 4.340 0.002 0.000 0.195 143 R C 1.358 177.584 176.300 -0.124 0.000 0.957 143 R CA 0.778 56.797 56.100 -0.136 0.000 1.024 143 R CB 0.037 30.300 30.300 -0.063 0.000 0.952 143 R HN 0.335 nan 8.270 nan 0.000 0.484 144 E N -0.226 119.833 120.200 -0.234 0.000 2.330 144 E HA -0.014 4.337 4.350 0.002 0.000 0.200 144 E C 0.172 176.835 176.600 0.104 0.000 0.922 144 E CA -0.127 56.260 56.400 -0.022 0.000 0.935 144 E CB 0.067 29.845 29.700 0.131 0.000 0.917 144 E HN 0.121 nan 8.360 nan 0.000 0.491 145 W N 0.945 122.118 121.300 -0.212 0.000 1.966 145 W HA 0.308 4.969 4.660 0.002 0.000 0.367 145 W C 0.708 177.113 176.519 -0.190 0.000 1.451 145 W CA -0.804 56.414 57.345 -0.212 0.000 1.538 145 W CB -0.202 28.862 29.460 -0.659 0.000 1.251 145 W HN -0.364 nan 8.180 nan 0.000 0.671 146 S N -0.182 115.489 115.700 -0.047 0.000 2.559 146 S HA 0.214 4.685 4.470 0.002 0.000 0.226 146 S C 0.065 174.493 174.600 -0.286 0.000 1.000 146 S CA -0.611 57.502 58.200 -0.145 0.000 0.948 146 S CB -0.545 62.560 63.200 -0.159 0.000 0.870 146 S HN 0.275 nan 8.310 nan 0.000 0.497 147 F N 2.868 122.560 119.950 -0.431 0.000 2.623 147 F HA -0.015 4.513 4.527 0.002 0.000 0.383 147 F C 1.644 177.315 175.800 -0.215 0.000 1.077 147 F CA 0.410 58.123 58.000 -0.478 0.000 1.268 147 F CB 0.344 38.781 39.000 -0.939 0.000 1.053 147 F HN 0.129 nan 8.300 nan 0.000 0.571 148 Q N 1.952 121.785 119.800 0.055 0.000 2.194 148 Q HA 0.318 4.659 4.340 0.002 0.000 0.214 148 Q C 0.591 176.629 176.000 0.062 0.000 0.838 148 Q CA -0.159 55.683 55.803 0.064 0.000 0.972 148 Q CB 1.227 29.991 28.738 0.043 0.000 1.131 148 Q HN 0.896 nan 8.270 nan 0.000 0.498 149 G N -0.401 108.423 108.800 0.040 0.000 2.550 149 G HA2 0.204 4.165 3.960 0.002 0.000 0.293 149 G HA3 0.204 4.165 3.960 0.002 0.000 0.293 149 G C -0.687 174.190 174.900 -0.040 0.000 1.402 149 G CA -0.671 44.442 45.100 0.022 0.000 0.784 149 G HN -0.081 nan 8.290 nan 0.000 0.482 150 R N -0.001 120.482 120.500 -0.027 0.000 2.062 150 R HA 0.046 4.388 4.340 0.002 0.000 0.229 150 R C 2.425 178.669 176.300 -0.093 0.000 1.128 150 R CA 1.941 58.003 56.100 -0.064 0.000 0.960 150 R CB -0.417 29.871 30.300 -0.020 0.000 0.855 150 R HN 0.418 nan 8.270 nan 0.000 0.432 151 K N 0.765 121.136 120.400 -0.048 0.000 2.089 151 K HA -0.178 4.143 4.320 0.002 0.000 0.210 151 K C 1.950 178.525 176.600 -0.041 0.000 1.048 151 K CA 2.238 58.504 56.287 -0.035 0.000 0.926 151 K CB -0.319 32.175 32.500 -0.011 0.000 0.714 151 K HN 0.410 nan 8.250 nan 0.000 0.448 152 E N 0.026 120.204 120.200 -0.037 0.000 2.150 152 E HA -0.055 4.296 4.350 0.002 0.000 0.193 152 E C 1.999 178.532 176.600 -0.111 0.000 0.985 152 E CA 1.033 57.441 56.400 0.013 0.000 0.814 152 E CB -0.128 29.634 29.700 0.102 0.000 0.752 152 E HN 0.273 nan 8.360 nan 0.000 0.466 153 M N -0.032 119.325 119.600 -0.405 0.000 2.123 153 M HA -0.118 4.363 4.480 0.002 0.000 0.263 153 M C 1.966 178.062 176.300 -0.339 0.000 1.069 153 M CA 1.020 55.836 55.300 -0.808 0.000 1.133 153 M CB -0.076 31.998 32.600 -0.876 0.000 1.356 153 M HN 0.102 nan 8.290 nan 0.000 0.415 154 I N 0.731 121.189 120.570 -0.187 0.000 2.142 154 I HA -0.221 3.950 4.170 0.002 0.000 0.240 154 I C 2.690 178.792 176.117 -0.025 0.000 1.078 154 I CA 1.710 62.959 61.300 -0.086 0.000 1.343 154 I CB -1.095 36.869 38.000 -0.060 0.000 1.046 154 I HN 0.205 nan 8.210 nan 0.000 0.405 155 A N -0.398 122.420 122.820 -0.003 0.000 1.892 155 A HA -0.340 3.981 4.320 0.002 0.000 0.218 155 A C 2.465 180.108 177.584 0.098 0.000 1.188 155 A CA 2.227 54.289 52.037 0.042 0.000 0.631 155 A CB -1.484 17.550 19.000 0.056 0.000 0.822 155 A HN 0.556 nan 8.150 nan 0.000 0.447 156 Y N 0.540 120.841 120.300 0.002 0.000 2.256 156 Y HA -0.125 4.426 4.550 0.002 0.000 0.288 156 Y C 2.579 178.537 175.900 0.097 0.000 1.155 156 Y CA 1.311 59.471 58.100 0.100 0.000 1.203 156 Y CB -0.373 38.150 38.460 0.106 0.000 0.980 156 Y HN 0.339 nan 8.280 nan 0.000 0.530 157 A N 0.312 123.199 122.820 0.113 0.000 1.855 157 A HA -0.191 4.130 4.320 0.002 0.000 0.215 157 A C 2.063 179.658 177.584 0.018 0.000 1.191 157 A CA 1.892 53.957 52.037 0.047 0.000 0.613 157 A CB -0.708 18.301 19.000 0.015 0.000 0.829 157 A HN 0.625 nan 8.150 nan 0.000 0.442 158 E N -0.105 120.100 120.200 0.009 0.000 2.031 158 E HA -0.098 4.253 4.350 0.002 0.000 0.193 158 E C 2.318 178.901 176.600 -0.028 0.000 0.994 158 E CA 0.925 57.322 56.400 -0.007 0.000 0.800 158 E CB -0.387 29.309 29.700 -0.008 0.000 0.752 158 E HN 0.580 nan 8.360 nan 0.000 0.447 159 A N 1.240 124.038 122.820 -0.036 0.000 1.958 159 A HA -0.248 4.073 4.320 0.002 0.000 0.221 159 A C 1.514 178.965 177.584 -0.221 0.000 1.178 159 A CA 2.007 53.980 52.037 -0.107 0.000 0.642 159 A CB -0.754 18.192 19.000 -0.090 0.000 0.816 159 A HN 0.279 nan 8.150 nan 0.000 0.453 160 H N -1.846 117.093 119.070 -0.217 0.000 2.551 160 H HA 0.388 4.945 4.556 0.002 0.000 0.271 160 H C 1.304 176.568 175.328 -0.107 0.000 0.984 160 H CA 0.439 56.367 56.048 -0.199 0.000 1.164 160 H CB 0.184 29.765 29.762 -0.301 0.000 1.437 160 H HN 0.655 nan 8.280 nan 0.000 0.550 161 G N 1.123 109.922 108.800 -0.001 0.000 2.289 161 G HA2 -0.255 3.707 3.960 0.002 0.000 0.280 161 G HA3 -0.255 3.707 3.960 0.002 0.000 0.280 161 G C -0.225 174.688 174.900 0.022 0.000 1.089 161 G CA 0.066 45.166 45.100 0.000 0.000 0.939 161 G HN 0.342 nan 8.290 nan 0.000 0.499 162 I N 0.318 120.906 120.570 0.030 0.000 2.404 162 I HA 0.299 4.470 4.170 0.002 0.000 0.293 162 I C -1.970 174.162 176.117 0.026 0.000 0.992 162 I CA -2.652 58.671 61.300 0.039 0.000 1.149 162 I CB 2.062 40.096 38.000 0.056 0.000 1.315 162 I HN -0.121 nan 8.210 nan 0.000 0.446 163 P HA -0.035 nan 4.420 nan 0.000 0.260 163 P C -0.766 176.539 177.300 0.008 0.000 1.172 163 P CA 0.096 63.205 63.100 0.015 0.000 0.760 163 P CB 0.233 31.944 31.700 0.018 0.000 0.773 164 V N 2.559 122.473 119.914 -0.001 0.000 2.864 164 V HA 0.710 4.831 4.120 0.002 0.000 0.314 164 V C -1.984 174.102 176.094 -0.015 0.000 1.073 164 V CA -2.117 60.178 62.300 -0.010 0.000 0.956 164 V CB 0.417 32.232 31.823 -0.014 0.000 1.023 164 V HN 0.345 nan 8.190 nan 0.000 0.435 172 Y N -2.426 117.860 120.300 -0.023 0.000 2.687 172 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 172 Y C -0.935 174.948 175.900 -0.028 0.000 1.189 172 Y CA -1.214 56.871 58.100 -0.026 0.000 1.097 172 Y CB 0.150 38.594 38.460 -0.027 0.000 1.342 172 Y HN -0.088 nan 8.280 nan 0.000 0.461 173 S N 2.237 118.042 115.700 0.175 0.000 2.616 173 S HA 0.867 5.338 4.470 0.002 0.000 0.277 173 S C -0.785 173.846 174.600 0.052 0.000 1.234 173 S CA -0.476 57.762 58.200 0.063 0.000 1.028 173 S CB 0.351 63.548 63.200 -0.005 0.000 0.988 173 S HN 0.658 nan 8.310 nan 0.000 0.522 174 M N 2.613 122.183 119.600 -0.051 0.000 2.550 174 M HA 0.445 4.926 4.480 0.002 0.000 0.292 174 M C -1.850 174.332 176.300 -0.196 0.000 1.221 174 M CA -0.774 54.394 55.300 -0.220 0.000 0.873 174 M CB 2.379 34.826 32.600 -0.256 0.000 1.727 174 M HN 0.651 nan 8.290 nan 0.000 0.459 175 D N 1.325 121.570 120.400 -0.260 0.000 2.855 175 D HA 0.724 5.365 4.640 0.002 0.000 0.241 175 D C -1.864 174.322 176.300 -0.190 0.000 1.277 175 D CA -0.093 53.816 54.000 -0.153 0.000 0.918 175 D CB 1.705 42.474 40.800 -0.053 0.000 1.462 175 D HN 0.763 nan 8.370 nan 0.000 0.559 176 A N 3.266 126.009 122.820 -0.129 0.000 2.386 176 A HA 0.858 5.180 4.320 0.002 0.000 0.311 176 A C -0.747 176.817 177.584 -0.034 0.000 1.068 176 A CA -0.702 51.281 52.037 -0.089 0.000 0.743 176 A CB 1.260 20.199 19.000 -0.102 0.000 1.258 176 A HN 0.724 nan 8.150 nan 0.000 0.429 177 N N -0.222 118.504 118.700 0.044 0.000 3.277 177 N HA 0.235 4.976 4.740 0.002 0.000 0.278 177 N C -0.004 175.587 175.510 0.135 0.000 1.544 177 N CA -0.832 52.223 53.050 0.009 0.000 0.869 177 N CB 0.246 38.658 38.487 -0.126 0.000 1.584 177 N HN 0.308 nan 8.380 nan 0.000 0.564 178 L N -0.358 120.979 121.223 0.191 0.000 2.261 178 L HA 0.022 4.363 4.340 0.002 0.000 0.216 178 L C 1.557 178.576 176.870 0.248 0.000 1.114 178 L CA 1.068 56.049 54.840 0.234 0.000 0.777 178 L CB -0.251 41.973 42.059 0.275 0.000 0.910 178 L HN 0.573 nan 8.230 nan 0.000 0.440 179 L N -1.488 119.935 121.223 0.333 0.000 2.202 179 L HA -0.006 4.335 4.340 0.002 0.000 0.205 179 L C 0.840 177.877 176.870 0.278 0.000 1.083 179 L CA 0.384 55.351 54.840 0.212 0.000 0.790 179 L CB 0.123 42.254 42.059 0.120 0.000 0.942 179 L HN 0.484 nan 8.230 nan 0.000 0.452 180 H N -2.298 116.865 119.070 0.155 0.000 2.888 180 H HA 0.383 4.940 4.556 0.002 0.000 0.267 180 H C -1.490 173.919 175.328 0.135 0.000 1.482 180 H CA -1.250 54.898 56.048 0.168 0.000 1.165 180 H CB 0.741 30.635 29.762 0.220 0.000 1.866 180 H HN -0.108 nan 8.280 nan 0.000 0.599 181 I N 1.564 121.987 120.570 -0.245 0.000 2.534 181 I HA 0.304 4.475 4.170 0.002 0.000 0.288 181 I C -0.249 175.455 176.117 -0.688 0.000 1.077 181 I CA -0.751 60.264 61.300 -0.476 0.000 1.051 181 I CB 1.997 39.851 38.000 -0.242 0.000 1.234 181 I HN 0.611 nan 8.210 nan 0.000 0.425 182 S N 6.014 121.236 115.700 -0.797 0.000 2.489 182 S HA 0.662 5.133 4.470 0.002 0.000 0.291 182 S C -1.387 172.807 174.600 -0.677 0.000 1.151 182 S CA -0.207 57.693 58.200 -0.500 0.000 1.082 182 S CB 0.651 63.804 63.200 -0.078 0.000 1.019 182 S HN 0.368 nan 8.310 nan 0.000 0.492 183 Y N 2.429 122.463 120.300 -0.442 0.000 2.346 183 Y HA 0.523 5.074 4.550 0.002 0.000 0.332 183 Y C 0.064 175.738 175.900 -0.376 0.000 0.985 183 Y CA -0.687 57.178 58.100 -0.391 0.000 1.112 183 Y CB 1.630 39.737 38.460 -0.588 0.000 1.170 183 Y HN 0.838 nan 8.280 nan 0.000 0.447 184 E N 1.326 121.475 120.200 -0.084 0.000 2.407 184 E HA 0.754 5.106 4.350 0.002 0.000 0.279 184 E C -0.458 176.147 176.600 0.008 0.000 1.012 184 E CA -1.207 55.150 56.400 -0.072 0.000 0.800 184 E CB 2.268 31.911 29.700 -0.096 0.000 1.276 184 E HN 0.913 nan 8.360 nan 0.000 0.452 185 G N -0.206 108.601 108.800 0.012 0.000 2.661 185 G HA2 0.316 4.277 3.960 0.002 0.000 0.685 185 G HA3 0.316 4.277 3.960 0.002 0.000 0.685 185 G C 0.645 175.584 174.900 0.065 0.000 1.298 185 G CA 0.111 45.230 45.100 0.032 0.000 0.855 185 G HN 1.778 nan 8.290 nan 0.000 0.560 186 G N -1.346 107.484 108.800 0.051 0.000 2.651 186 G HA2 -0.143 3.818 3.960 0.002 0.000 0.315 186 G HA3 -0.143 3.818 3.960 0.002 0.000 0.315 186 G C 1.568 176.501 174.900 0.056 0.000 1.258 186 G CA 2.345 47.478 45.100 0.054 0.000 1.002 186 G HN 2.080 nan 8.290 nan 0.000 0.551 187 V N 0.676 120.636 119.914 0.077 0.000 2.469 187 V HA -0.137 3.984 4.120 0.002 0.000 0.251 187 V C 2.898 179.009 176.094 0.027 0.000 1.064 187 V CA 2.234 64.567 62.300 0.056 0.000 1.066 187 V CB -0.495 31.374 31.823 0.077 0.000 0.667 187 V HN 0.486 nan 8.190 nan 0.000 0.461 188 L N -0.216 121.017 121.223 0.017 0.000 2.376 188 L HA -0.054 4.288 4.340 0.002 0.000 0.219 188 L C 2.254 179.121 176.870 -0.005 0.000 1.133 188 L CA 1.261 56.084 54.840 -0.030 0.000 0.816 188 L CB -1.272 40.743 42.059 -0.073 0.000 0.933 188 L HN 0.455 nan 8.230 nan 0.000 0.449 189 E N -0.744 119.466 120.200 0.018 0.000 2.401 189 E HA -0.171 4.180 4.350 0.002 0.000 0.199 189 E C 0.364 176.988 176.600 0.040 0.000 1.023 189 E CA 0.425 56.841 56.400 0.028 0.000 0.859 189 E CB -0.008 29.711 29.700 0.032 0.000 0.780 189 E HN 0.302 nan 8.360 nan 0.000 0.523 190 D N 0.623 121.050 120.400 0.044 0.000 2.456 190 D HA 0.035 4.676 4.640 0.002 0.000 0.219 190 D C -1.592 174.758 176.300 0.084 0.000 1.126 190 D CA -2.627 51.417 54.000 0.073 0.000 0.890 190 D CB 1.012 41.862 40.800 0.084 0.000 1.025 190 D HN -0.115 nan 8.370 nan 0.000 0.511 191 P HA -0.120 nan 4.420 nan 0.000 0.224 191 P C 1.030 178.424 177.300 0.157 0.000 1.142 191 P CA 0.592 63.752 63.100 0.099 0.000 0.778 191 P CB 0.001 31.764 31.700 0.104 0.000 0.764 192 W N 0.624 121.918 121.300 -0.010 0.000 3.211 192 W HA 0.411 5.072 4.660 0.002 0.000 0.292 192 W C -0.561 175.949 176.519 -0.015 0.000 1.268 192 W CA 0.034 57.373 57.345 -0.010 0.000 1.702 192 W CB 0.505 29.962 29.460 -0.005 0.000 1.092 192 W HN -0.176 nan 8.180 nan 0.000 0.643 193 A N 2.106 124.926 122.820 -0.000 0.000 2.260 193 A HA 0.254 4.575 4.320 0.002 0.000 0.314 193 A C -0.161 177.345 177.584 -0.129 0.000 1.257 193 A CA -0.398 51.591 52.037 -0.079 0.000 0.871 193 A CB 0.438 19.441 19.000 0.006 0.000 1.166 193 A HN 0.334 nan 8.150 nan 0.000 0.522 194 E N 2.896 122.989 120.200 -0.179 0.000 2.415 194 E HA 0.197 4.548 4.350 0.002 0.000 0.262 194 E C -2.058 174.462 176.600 -0.133 0.000 1.038 194 E CA -1.329 54.975 56.400 -0.159 0.000 0.921 194 E CB 0.369 29.973 29.700 -0.159 0.000 0.950 194 E HN 0.411 nan 8.360 nan 0.000 0.438 195 P HA 0.068 nan 4.420 nan 0.000 0.269 195 P C -2.413 174.774 177.300 -0.187 0.000 1.209 195 P CA -0.772 62.194 63.100 -0.223 0.000 0.776 195 P CB 0.004 31.504 31.700 -0.333 0.000 0.876 196 P HA 0.031 nan 4.420 nan 0.000 0.269 196 P C -0.593 176.636 177.300 -0.120 0.000 1.209 196 P CA 0.033 63.065 63.100 -0.114 0.000 0.776 196 P CB 0.643 32.315 31.700 -0.047 0.000 0.876 197 K N 0.811 121.174 120.400 -0.061 0.000 2.414 197 K HA 0.280 4.601 4.320 0.002 0.000 0.272 197 K C 1.291 177.870 176.600 -0.035 0.000 0.993 197 K CA 0.379 56.644 56.287 -0.037 0.000 0.964 197 K CB -0.419 32.068 32.500 -0.022 0.000 0.925 197 K HN 0.815 nan 8.250 nan 0.000 0.487 198 G N 1.956 110.748 108.800 -0.014 0.000 2.168 198 G HA2 -0.350 3.611 3.960 0.002 0.000 0.263 198 G HA3 -0.350 3.611 3.960 0.002 0.000 0.263 198 G C 0.653 175.525 174.900 -0.048 0.000 0.977 198 G CA 0.698 45.794 45.100 -0.005 0.000 0.659 198 G HN 0.742 nan 8.290 nan 0.000 0.533 199 M N -0.639 118.843 119.600 -0.197 0.000 2.099 199 M HA 0.285 4.766 4.480 0.002 0.000 0.262 199 M C 1.013 176.982 176.300 -0.552 0.000 1.067 199 M CA 0.924 55.953 55.300 -0.453 0.000 1.124 199 M CB -0.008 32.020 32.600 -0.953 0.000 1.353 199 M HN 0.145 nan 8.290 nan 0.000 0.410 200 F N 0.809 120.534 119.950 -0.376 0.000 2.572 200 F HA 0.049 4.577 4.527 0.002 0.000 0.370 200 F C 1.436 177.225 175.800 -0.019 0.000 1.103 200 F CA 0.337 58.188 58.000 -0.248 0.000 1.286 200 F CB 0.383 39.271 39.000 -0.187 0.000 1.105 200 F HN 0.078 nan 8.300 nan 0.000 0.583 201 R N 1.721 122.400 120.500 0.298 0.000 2.167 201 R HA 0.153 4.494 4.340 0.002 0.000 0.195 201 R C 1.841 178.243 176.300 0.170 0.000 1.027 201 R CA 0.216 56.440 56.100 0.207 0.000 1.114 201 R CB -0.077 30.344 30.300 0.202 0.000 1.075 201 R HN 0.669 nan 8.270 nan 0.000 0.538 202 M N 1.533 121.256 119.600 0.205 0.000 2.319 202 M HA -0.002 4.479 4.480 0.002 0.000 0.265 202 M C 0.014 176.383 176.300 0.114 0.000 1.068 202 M CA 1.090 56.479 55.300 0.149 0.000 1.118 202 M CB 0.392 33.092 32.600 0.166 0.000 1.395 202 M HN 0.105 nan 8.290 nan 0.000 0.435 203 T N -1.641 112.980 114.554 0.111 0.000 2.885 203 T HA 0.332 4.683 4.350 0.002 0.000 0.285 203 T C -0.682 174.018 174.700 0.000 0.000 1.019 203 T CA -0.933 61.184 62.100 0.027 0.000 1.010 203 T CB 1.988 70.825 68.868 -0.051 0.000 1.022 203 T HN 0.314 nan 8.240 nan 0.000 0.466 204 Q N 1.661 121.443 119.800 -0.030 0.000 2.286 204 Q HA 0.189 4.530 4.340 0.002 0.000 0.257 204 Q C -0.344 175.606 176.000 -0.082 0.000 0.941 204 Q CA -0.605 55.172 55.803 -0.043 0.000 0.912 204 Q CB 0.690 29.393 28.738 -0.058 0.000 1.192 204 Q HN 0.794 nan 8.270 nan 0.000 0.410 205 D N 5.604 125.964 120.400 -0.067 0.000 2.662 205 D HA -0.067 4.575 4.640 0.002 0.000 0.233 205 D C -1.815 174.419 176.300 -0.109 0.000 1.129 205 D CA -0.975 52.971 54.000 -0.091 0.000 0.851 205 D CB 1.044 41.816 40.800 -0.047 0.000 1.152 205 D HN 0.404 nan 8.370 nan 0.000 0.507 206 P HA -0.176 nan 4.420 nan 0.000 0.217 206 P C 0.479 177.697 177.300 -0.138 0.000 1.148 206 P CA 1.305 64.317 63.100 -0.146 0.000 0.834 206 P CB 0.113 31.718 31.700 -0.158 0.000 0.783 207 E N -0.925 119.211 120.200 -0.107 0.000 2.511 207 E HA -0.087 4.264 4.350 0.002 0.000 0.196 207 E C 0.966 177.522 176.600 -0.073 0.000 1.066 207 E CA 0.511 56.859 56.400 -0.087 0.000 0.871 207 E CB -0.117 29.544 29.700 -0.065 0.000 0.863 207 E HN 0.343 nan 8.360 nan 0.000 0.520 208 E N -0.337 119.816 120.200 -0.078 0.000 2.630 208 E HA 0.201 4.552 4.350 0.002 0.000 0.218 208 E C -0.032 176.516 176.600 -0.085 0.000 0.977 208 E CA -0.095 56.266 56.400 -0.066 0.000 1.038 208 E CB 0.941 30.610 29.700 -0.051 0.000 1.051 208 E HN 0.088 nan 8.360 nan 0.000 0.487 209 A N 2.507 125.258 122.820 -0.115 0.000 2.304 209 A HA 0.492 4.813 4.320 0.002 0.000 0.271 209 A C -2.317 175.191 177.584 -0.126 0.000 1.091 209 A CA -1.260 50.684 52.037 -0.156 0.000 0.812 209 A CB -0.149 18.747 19.000 -0.174 0.000 1.056 209 A HN -0.166 nan 8.150 nan 0.000 0.489 210 P HA -0.040 nan 4.420 nan 0.000 0.264 210 P C -0.087 177.265 177.300 0.086 0.000 1.173 210 P CA 0.290 63.371 63.100 -0.032 0.000 0.761 210 P CB 0.439 32.111 31.700 -0.046 0.000 0.794 211 D N 0.921 121.392 120.400 0.119 0.000 2.277 211 D HA 0.002 4.643 4.640 0.002 0.000 0.208 211 D C 0.592 177.065 176.300 0.288 0.000 0.962 211 D CA 0.716 54.840 54.000 0.207 0.000 0.865 211 D CB 0.288 41.162 40.800 0.123 0.000 0.939 211 D HN 0.371 nan 8.370 nan 0.000 0.510 212 A N 1.969 124.918 122.820 0.215 0.000 2.274 212 A HA 0.494 4.816 4.320 0.002 0.000 0.309 212 A C -2.366 175.358 177.584 0.233 0.000 1.226 212 A CA -1.268 50.870 52.037 0.168 0.000 0.853 212 A CB 0.807 19.880 19.000 0.121 0.000 1.146 212 A HN -0.159 nan 8.150 nan 0.000 0.518 213 P HA 0.198 nan 4.420 nan 0.000 0.270 213 P C -0.416 176.882 177.300 -0.004 0.000 1.223 213 P CA -0.043 63.086 63.100 0.050 0.000 0.785 213 P CB 0.567 32.131 31.700 -0.227 0.000 0.923 214 E N 0.971 121.070 120.200 -0.169 0.000 2.234 214 E HA 0.304 4.655 4.350 0.002 0.000 0.266 214 E C -1.278 175.206 176.600 -0.193 0.000 0.877 214 E CA -0.650 55.696 56.400 -0.090 0.000 0.758 214 E CB 0.705 30.362 29.700 -0.073 0.000 1.170 214 E HN 0.287 nan 8.360 nan 0.000 0.415 215 Y N 1.720 122.009 120.300 -0.019 0.000 2.334 215 Y HA 0.516 5.067 4.550 0.002 0.000 0.328 215 Y C -0.070 175.830 175.900 0.000 0.000 1.130 215 Y CA -0.556 57.538 58.100 -0.010 0.000 1.163 215 Y CB 1.875 40.333 38.460 -0.003 0.000 1.207 215 Y HN 0.264 nan 8.280 nan 0.000 0.471 216 V N 3.017 123.021 119.914 0.150 0.000 2.888 216 V HA 0.500 4.621 4.120 0.002 0.000 0.309 216 V C -1.367 174.788 176.094 0.103 0.000 1.114 216 V CA -0.635 61.726 62.300 0.102 0.000 0.940 216 V CB 2.156 34.017 31.823 0.063 0.000 1.021 216 V HN 0.872 nan 8.190 nan 0.000 0.426 217 E N 4.228 124.476 120.200 0.081 0.000 2.187 217 E HA 0.639 4.990 4.350 0.002 0.000 0.268 217 E C -1.513 175.119 176.600 0.054 0.000 0.896 217 E CA -0.681 55.764 56.400 0.075 0.000 0.766 217 E CB 2.532 32.268 29.700 0.061 0.000 1.142 217 E HN 0.517 nan 8.360 nan 0.000 0.408 218 V N 2.675 122.631 119.914 0.071 0.000 2.448 218 V HA 0.217 4.338 4.120 0.002 0.000 0.295 218 V C -0.108 176.003 176.094 0.028 0.000 1.025 218 V CA -0.742 61.562 62.300 0.007 0.000 0.859 218 V CB 1.600 33.425 31.823 0.003 0.000 0.988 218 V HN 0.666 nan 8.190 nan 0.000 0.431 219 E N 3.546 123.706 120.200 -0.068 0.000 2.197 219 E HA 0.508 4.859 4.350 0.002 0.000 0.281 219 E C -1.675 174.854 176.600 -0.119 0.000 0.995 219 E CA -0.456 55.944 56.400 0.001 0.000 0.808 219 E CB 0.966 30.667 29.700 0.001 0.000 1.093 219 E HN 0.505 nan 8.360 nan 0.000 0.394 220 F N 3.750 123.707 119.950 0.011 0.000 2.480 220 F HA 0.447 4.975 4.527 0.002 0.000 0.329 220 F C -0.534 175.318 175.800 0.087 0.000 1.091 220 F CA -0.779 57.218 58.000 -0.005 0.000 0.972 220 F CB 1.280 40.237 39.000 -0.071 0.000 1.150 220 F HN 0.385 nan 8.300 nan 0.000 0.467 221 F N 2.634 122.628 119.950 0.073 0.000 2.539 221 F HA 0.354 4.882 4.527 0.002 0.000 0.328 221 F C 0.198 176.011 175.800 0.022 0.000 1.148 221 F CA -1.084 56.936 58.000 0.033 0.000 0.940 221 F CB 0.975 39.977 39.000 0.004 0.000 1.194 221 F HN 0.726 nan 8.300 nan 0.000 0.438 222 E N 4.178 123.977 120.200 -0.668 0.000 2.328 222 E HA -0.258 4.093 4.350 0.002 0.000 0.233 222 E C 1.086 177.541 176.600 -0.242 0.000 1.219 222 E CA 0.976 57.050 56.400 -0.542 0.000 0.717 222 E CB -1.310 27.933 29.700 -0.762 0.000 1.210 222 E HN 1.275 nan 8.360 nan 0.000 0.381 223 G N -0.529 108.195 108.800 -0.127 0.000 2.254 223 G HA2 -0.226 3.735 3.960 0.002 0.000 0.225 223 G HA3 -0.226 3.735 3.960 0.002 0.000 0.225 223 G C -0.181 174.719 174.900 -0.001 0.000 1.003 223 G CA 0.169 45.225 45.100 -0.074 0.000 0.622 223 G HN 0.320 nan 8.290 nan 0.000 0.507 224 D N 1.747 122.135 120.400 -0.021 0.000 2.342 224 D HA 0.511 5.152 4.640 0.002 0.000 0.243 224 D C -2.639 173.464 176.300 -0.329 0.000 1.019 224 D CA -1.273 52.571 54.000 -0.260 0.000 0.864 224 D CB 2.465 43.114 40.800 -0.252 0.000 1.315 224 D HN 0.122 nan 8.370 nan 0.000 0.468 225 P HA 0.021 nan 4.420 nan 0.000 0.276 225 P C 0.676 177.767 177.300 -0.348 0.000 1.243 225 P CA -0.240 62.315 63.100 -0.908 0.000 0.768 225 P CB 1.207 32.324 31.700 -0.972 0.000 0.856 226 V N 0.296 120.075 119.914 -0.226 0.000 3.604 226 V HA 0.668 4.789 4.120 0.002 0.000 0.277 226 V C 0.452 176.512 176.094 -0.057 0.000 1.399 226 V CA 0.298 62.560 62.300 -0.062 0.000 1.034 226 V CB -0.120 31.700 31.823 -0.005 0.000 0.824 226 V HN 0.626 nan 8.190 nan 0.000 0.439 227 A N -0.363 122.400 122.820 -0.095 0.000 2.612 227 A HA 0.832 5.153 4.320 0.002 0.000 0.293 227 A C -1.372 176.177 177.584 -0.059 0.000 1.075 227 A CA -0.421 51.583 52.037 -0.055 0.000 0.680 227 A CB 2.170 21.148 19.000 -0.037 0.000 1.279 227 A HN 0.518 nan 8.150 nan 0.000 0.411 228 V N 2.427 122.327 119.914 -0.024 0.000 2.525 228 V HA 0.387 4.508 4.120 0.002 0.000 0.299 228 V C -0.225 175.875 176.094 0.010 0.000 1.034 228 V CA -0.761 61.535 62.300 -0.007 0.000 0.863 228 V CB 1.394 33.220 31.823 0.006 0.000 0.999 228 V HN 0.962 nan 8.190 nan 0.000 0.423 229 N N 3.960 122.671 118.700 0.020 0.000 2.727 229 N HA -0.230 4.511 4.740 0.002 0.000 0.249 229 N C 1.220 176.739 175.510 0.015 0.000 1.048 229 N CA 1.513 54.578 53.050 0.025 0.000 0.714 229 N CB -0.979 37.528 38.487 0.034 0.000 0.959 229 N HN 1.595 nan 8.380 nan 0.000 0.544 230 G N -0.494 108.311 108.800 0.008 0.000 2.205 230 G HA2 -0.361 3.600 3.960 0.002 0.000 0.261 230 G HA3 -0.361 3.600 3.960 0.002 0.000 0.261 230 G C -0.180 174.719 174.900 -0.002 0.000 0.980 230 G CA 0.657 45.758 45.100 0.002 0.000 0.632 230 G HN 0.680 nan 8.290 nan 0.000 0.533 231 E N 1.342 121.543 120.200 0.000 0.000 2.115 231 E HA 0.443 4.794 4.350 0.002 0.000 0.282 231 E C 0.541 177.138 176.600 -0.006 0.000 0.987 231 E CA -0.966 55.434 56.400 -0.000 0.000 0.797 231 E CB 0.355 30.059 29.700 0.007 0.000 1.086 231 E HN 0.203 nan 8.360 nan 0.000 0.397 232 R N 4.515 125.009 120.500 -0.010 0.000 2.449 232 R HA 0.245 4.586 4.340 0.002 0.000 0.296 232 R C -0.332 175.968 176.300 -0.000 0.000 1.047 232 R CA 0.117 56.209 56.100 -0.013 0.000 1.018 232 R CB -0.052 30.236 30.300 -0.020 0.000 0.962 232 R HN 0.548 nan 8.270 nan 0.000 0.428 233 L N 1.205 122.432 121.223 0.007 0.000 2.401 233 L HA 0.313 4.654 4.340 0.002 0.000 0.266 233 L C 0.599 177.491 176.870 0.037 0.000 0.991 233 L CA -0.940 53.912 54.840 0.020 0.000 0.818 233 L CB 2.175 44.247 42.059 0.022 0.000 1.321 233 L HN 0.668 nan 8.230 nan 0.000 0.413 234 S N 1.054 116.775 115.700 0.034 0.000 2.587 234 S HA 0.219 4.690 4.470 0.002 0.000 0.260 234 S C -1.994 172.632 174.600 0.044 0.000 1.353 234 S CA -0.813 57.410 58.200 0.039 0.000 0.995 234 S CB 0.641 63.854 63.200 0.022 0.000 0.912 234 S HN 0.433 nan 8.310 nan 0.000 0.568 235 P HA -0.157 nan 4.420 nan 0.000 0.215 235 P C 1.669 178.892 177.300 -0.128 0.000 1.163 235 P CA 2.289 65.319 63.100 -0.116 0.000 0.894 235 P CB -0.303 31.141 31.700 -0.428 0.000 0.791 236 A N -0.470 122.290 122.820 -0.100 0.000 1.898 236 A HA -0.075 4.246 4.320 0.002 0.000 0.216 236 A C 2.319 179.905 177.584 0.004 0.000 1.181 236 A CA 2.050 54.060 52.037 -0.044 0.000 0.620 236 A CB -1.623 17.371 19.000 -0.009 0.000 0.819 236 A HN 0.191 nan 8.150 nan 0.000 0.442 237 A N -0.498 122.330 122.820 0.012 0.000 1.972 237 A HA -0.018 4.303 4.320 0.002 0.000 0.219 237 A C 2.190 179.795 177.584 0.035 0.000 1.169 237 A CA 1.465 53.517 52.037 0.025 0.000 0.635 237 A CB -0.536 18.478 19.000 0.023 0.000 0.810 237 A HN 0.606 nan 8.150 nan 0.000 0.446 238 L N -0.969 120.280 121.223 0.045 0.000 2.072 238 L HA -0.029 4.312 4.340 0.002 0.000 0.205 238 L C 2.388 179.298 176.870 0.068 0.000 1.079 238 L CA 1.144 56.020 54.840 0.059 0.000 0.752 238 L CB -0.150 41.965 42.059 0.094 0.000 0.906 238 L HN 0.441 nan 8.230 nan 0.000 0.436 239 L N -0.419 120.848 121.223 0.074 0.000 2.093 239 L HA -0.242 4.099 4.340 0.002 0.000 0.208 239 L C 2.612 179.523 176.870 0.069 0.000 1.085 239 L CA 1.448 56.334 54.840 0.077 0.000 0.755 239 L CB -0.172 41.917 42.059 0.051 0.000 0.904 239 L HN 0.454 nan 8.230 nan 0.000 0.435 240 Q N 0.411 120.245 119.800 0.057 0.000 2.020 240 Q HA -0.290 4.051 4.340 0.002 0.000 0.202 240 Q C 2.165 178.199 176.000 0.056 0.000 0.982 240 Q CA 2.030 57.867 55.803 0.057 0.000 0.838 240 Q CB -0.275 28.490 28.738 0.046 0.000 0.899 240 Q HN 0.192 nan 8.270 nan 0.000 0.423 241 R N 0.045 120.575 120.500 0.050 0.000 2.096 241 R HA -0.072 4.269 4.340 0.002 0.000 0.240 241 R C 2.122 178.457 176.300 0.059 0.000 1.139 241 R CA 1.895 58.024 56.100 0.050 0.000 0.952 241 R CB -0.881 29.444 30.300 0.041 0.000 0.854 241 R HN 0.485 nan 8.270 nan 0.000 0.436 242 L N 0.508 121.768 121.223 0.062 0.000 2.291 242 L HA -0.088 4.253 4.340 0.002 0.000 0.214 242 L C 1.632 178.551 176.870 0.081 0.000 1.120 242 L CA 0.759 55.641 54.840 0.070 0.000 0.799 242 L CB -0.454 41.646 42.059 0.068 0.000 0.925 242 L HN 0.258 nan 8.230 nan 0.000 0.446 243 N N 0.174 118.922 118.700 0.081 0.000 2.216 243 N HA -0.140 4.602 4.740 0.002 0.000 0.183 243 N C 1.675 177.233 175.510 0.081 0.000 1.017 243 N CA 1.024 54.126 53.050 0.087 0.000 0.861 243 N CB 0.029 38.570 38.487 0.089 0.000 0.986 243 N HN 0.421 nan 8.380 nan 0.000 0.428 244 E N 0.838 121.082 120.200 0.073 0.000 2.017 244 E HA -0.073 4.278 4.350 0.002 0.000 0.193 244 E C 2.058 178.709 176.600 0.085 0.000 0.997 244 E CA 0.812 57.252 56.400 0.068 0.000 0.804 244 E CB -0.112 29.622 29.700 0.058 0.000 0.757 244 E HN 0.289 nan 8.360 nan 0.000 0.448 245 I N 0.936 121.565 120.570 0.098 0.000 2.163 245 I HA -0.216 3.955 4.170 0.002 0.000 0.243 245 I C 2.556 178.787 176.117 0.191 0.000 1.085 245 I CA 1.383 62.766 61.300 0.139 0.000 1.347 245 I CB -0.591 37.473 38.000 0.107 0.000 1.044 245 I HN 0.192 nan 8.210 nan 0.000 0.408 246 G N 0.245 109.124 108.800 0.132 0.000 2.394 246 G HA2 -0.122 3.840 3.960 0.002 0.000 0.215 246 G HA3 -0.122 3.840 3.960 0.002 0.000 0.215 246 G C 1.720 176.691 174.900 0.117 0.000 1.165 246 G CA 0.716 45.893 45.100 0.128 0.000 0.784 246 G HN 0.491 nan 8.290 nan 0.000 0.535 247 G N 0.604 109.457 108.800 0.089 0.000 2.446 247 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 247 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 247 G C 1.767 176.681 174.900 0.022 0.000 1.168 247 G CA 1.071 46.204 45.100 0.055 0.000 0.771 247 G HN 0.473 nan 8.290 nan 0.000 0.551 248 R N -0.140 120.372 120.500 0.020 0.000 2.133 248 R HA -0.190 4.151 4.340 0.002 0.000 0.247 248 R C 1.900 178.064 176.300 -0.227 0.000 1.151 248 R CA 1.902 57.948 56.100 -0.089 0.000 0.971 248 R CB -0.360 29.892 30.300 -0.080 0.000 0.866 248 R HN 0.520 nan 8.270 nan 0.000 0.447 249 H N -1.784 117.276 119.070 -0.015 0.000 2.551 249 H HA 0.249 4.806 4.556 0.002 0.000 0.271 249 H C 0.842 176.123 175.328 -0.077 0.000 0.984 249 H CA 0.666 56.690 56.048 -0.040 0.000 1.164 249 H CB 1.060 30.812 29.762 -0.017 0.000 1.437 249 H HN 0.550 nan 8.280 nan 0.000 0.550 250 G N 0.703 109.497 108.800 -0.010 0.000 2.176 250 G HA2 -0.284 3.677 3.960 0.002 0.000 0.252 250 G HA3 -0.284 3.677 3.960 0.002 0.000 0.252 250 G C 0.063 174.912 174.900 -0.085 0.000 1.024 250 G CA 0.351 45.402 45.100 -0.082 0.000 0.755 250 G HN 0.259 nan 8.290 nan 0.000 0.507 251 V N -0.215 119.689 119.914 -0.016 0.000 2.775 251 V HA 0.613 4.734 4.120 0.002 0.000 0.299 251 V C 1.703 177.791 176.094 -0.010 0.000 1.062 251 V CA 1.361 63.651 62.300 -0.016 0.000 1.063 251 V CB 1.324 33.161 31.823 0.024 0.000 0.994 251 V HN 2.005 nan 8.190 nan 0.000 0.483 252 G N 3.882 112.679 108.800 -0.005 0.000 2.204 252 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 252 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 252 G C -0.005 174.915 174.900 0.033 0.000 1.062 252 G CA -0.235 44.888 45.100 0.038 0.000 0.798 252 G HN 0.652 nan 8.290 nan 0.000 0.496 253 R N -0.621 119.847 120.500 -0.053 0.000 2.265 253 R HA 0.624 4.966 4.340 0.002 0.000 0.319 253 R C -0.331 175.978 176.300 0.016 0.000 1.006 253 R CA -0.614 55.437 56.100 -0.082 0.000 0.880 253 R CB 2.173 32.247 30.300 -0.376 0.000 1.077 253 R HN 0.101 nan 8.270 nan 0.000 0.454 254 V N 2.399 122.396 119.914 0.139 0.000 2.735 254 V HA 0.258 4.379 4.120 0.002 0.000 0.310 254 V C -0.882 175.293 176.094 0.135 0.000 1.061 254 V CA -0.666 61.708 62.300 0.123 0.000 0.913 254 V CB 2.305 34.271 31.823 0.238 0.000 1.005 254 V HN 0.692 nan 8.190 nan 0.000 0.428 255 D N 4.614 125.011 120.400 -0.005 0.000 2.473 255 D HA 0.546 5.187 4.640 0.002 0.000 0.253 255 D C -0.948 175.313 176.300 -0.064 0.000 1.233 255 D CA -0.108 53.878 54.000 -0.023 0.000 0.908 255 D CB 1.370 42.134 40.800 -0.059 0.000 1.170 255 D HN 0.588 nan 8.370 nan 0.000 0.558 256 I N -0.457 120.128 120.570 0.024 0.000 2.994 256 I HA 0.593 4.764 4.170 0.002 0.000 0.306 256 I C -1.260 174.901 176.117 0.072 0.000 1.195 256 I CA -1.095 60.227 61.300 0.036 0.000 1.001 256 I CB 2.350 40.414 38.000 0.107 0.000 1.244 256 I HN -0.080 nan 8.210 nan 0.000 0.437 257 V N 3.984 123.941 119.914 0.071 0.000 2.318 257 V HA 0.277 4.398 4.120 0.002 0.000 0.271 257 V C 0.204 176.362 176.094 0.107 0.000 1.030 257 V CA -0.261 62.089 62.300 0.084 0.000 0.844 257 V CB 0.802 32.669 31.823 0.073 0.000 1.015 257 V HN 0.885 nan 8.190 nan 0.000 0.460 258 E N 4.871 125.156 120.200 0.141 0.000 2.232 258 E HA 0.413 4.764 4.350 0.002 0.000 0.265 258 E C -0.921 175.810 176.600 0.219 0.000 1.001 258 E CA -1.007 55.498 56.400 0.175 0.000 0.870 258 E CB 1.471 31.310 29.700 0.230 0.000 1.175 258 E HN 0.485 nan 8.360 nan 0.000 0.407 259 N N 1.989 120.850 118.700 0.268 0.000 2.457 259 N HA 0.190 4.931 4.740 0.002 0.000 0.250 259 N C -0.532 175.294 175.510 0.526 0.000 0.982 259 N CA -0.323 52.920 53.050 0.321 0.000 0.941 259 N CB 1.234 39.888 38.487 0.277 0.000 1.120 259 N HN 0.303 nan 8.380 nan 0.000 0.505 260 R N 0.707 121.475 120.500 0.447 0.000 2.679 260 R HA 0.091 4.432 4.340 0.002 0.000 0.269 260 R C 1.109 177.718 176.300 0.515 0.000 1.076 260 R CA -0.464 55.937 56.100 0.502 0.000 1.160 260 R CB 0.563 31.018 30.300 0.259 0.000 1.054 260 R HN 0.452 nan 8.270 nan 0.000 0.507 261 F N 1.820 121.936 119.950 0.276 0.000 2.269 261 F HA -0.105 4.423 4.527 0.002 0.000 0.301 261 F C 1.625 177.399 175.800 -0.044 0.000 1.082 261 F CA 1.111 59.115 58.000 0.007 0.000 1.360 261 F CB -0.041 38.871 39.000 -0.147 0.000 1.041 261 F HN 0.241 nan 8.300 nan 0.000 0.512 262 V N -0.115 119.810 119.914 0.018 0.000 3.630 262 V HA 0.260 4.381 4.120 0.002 0.000 0.273 262 V C 1.508 177.575 176.094 -0.044 0.000 1.248 262 V CA 1.217 63.450 62.300 -0.112 0.000 1.170 262 V CB -0.521 31.264 31.823 -0.062 0.000 0.899 262 V HN 0.655 nan 8.190 nan 0.000 0.457 263 G N 0.278 109.100 108.800 0.037 0.000 2.436 263 G HA2 -0.205 3.756 3.960 0.002 0.000 0.204 263 G HA3 -0.205 3.756 3.960 0.002 0.000 0.204 263 G C -0.043 174.907 174.900 0.084 0.000 1.026 263 G CA 0.030 45.161 45.100 0.051 0.000 0.658 263 G HN 0.590 nan 8.290 nan 0.000 0.499 264 M N 0.798 120.451 119.600 0.089 0.000 2.573 264 M HA 0.822 5.303 4.480 0.002 0.000 0.309 264 M C -0.108 176.266 176.300 0.123 0.000 1.202 264 M CA -1.239 54.115 55.300 0.091 0.000 0.975 264 M CB 0.587 33.227 32.600 0.067 0.000 1.600 264 M HN 0.050 nan 8.290 nan 0.000 0.479 265 K N 0.379 120.844 120.400 0.108 0.000 2.218 265 K HA 0.599 4.920 4.320 0.002 0.000 0.276 265 K C -0.546 176.118 176.600 0.106 0.000 1.022 265 K CA -0.371 55.987 56.287 0.118 0.000 0.946 265 K CB 1.182 33.740 32.500 0.097 0.000 1.000 265 K HN 0.747 nan 8.250 nan 0.000 0.468 266 S N 1.518 117.289 115.700 0.119 0.000 2.547 266 S HA 0.278 4.749 4.470 0.002 0.000 0.281 266 S C -1.194 173.455 174.600 0.082 0.000 1.118 266 S CA -0.939 57.317 58.200 0.094 0.000 0.947 266 S CB 1.165 64.428 63.200 0.105 0.000 1.053 266 S HN 0.502 nan 8.310 nan 0.000 0.482 267 R N 2.824 123.352 120.500 0.047 0.000 2.210 267 R HA 0.496 4.837 4.340 0.002 0.000 0.338 267 R C 0.011 176.295 176.300 -0.027 0.000 1.062 267 R CA -0.041 56.071 56.100 0.021 0.000 0.902 267 R CB 0.220 30.526 30.300 0.009 0.000 1.050 267 R HN 0.797 nan 8.270 nan 0.000 0.461 268 G N 1.919 110.700 108.800 -0.032 0.000 2.482 268 G HA2 0.545 4.506 3.960 0.002 0.000 0.317 268 G HA3 0.545 4.506 3.960 0.002 0.000 0.317 268 G C -1.392 173.302 174.900 -0.343 0.000 1.241 268 G CA -0.373 44.596 45.100 -0.220 0.000 0.967 268 G HN 0.368 nan 8.290 nan 0.000 0.482 269 V N 1.564 121.103 119.914 -0.625 0.000 2.531 269 V HA 0.574 4.696 4.120 0.002 0.000 0.301 269 V C -1.281 174.515 176.094 -0.496 0.000 1.034 269 V CA -0.682 61.395 62.300 -0.371 0.000 0.865 269 V CB 1.126 32.788 31.823 -0.269 0.000 0.995 269 V HN 0.696 nan 8.190 nan 0.000 0.424 270 Y N 2.035 122.486 120.300 0.252 0.000 2.512 270 Y HA 0.637 5.189 4.550 0.002 0.000 0.348 270 Y C 0.108 176.226 175.900 0.363 0.000 0.990 270 Y CA -1.132 57.164 58.100 0.327 0.000 1.033 270 Y CB 1.996 40.700 38.460 0.407 0.000 1.259 270 Y HN 0.725 nan 8.280 nan 0.000 0.461 271 E N -0.022 120.485 120.200 0.513 0.000 2.185 271 E HA 0.591 4.942 4.350 0.002 0.000 0.261 271 E C -1.307 175.493 176.600 0.334 0.000 0.879 271 E CA -1.038 55.581 56.400 0.364 0.000 0.756 271 E CB 1.641 31.575 29.700 0.391 0.000 1.152 271 E HN 0.538 nan 8.360 nan 0.000 0.416 272 T N 4.516 119.225 114.554 0.259 0.000 3.585 272 T HA 0.195 4.546 4.350 0.002 0.000 0.252 272 T C -1.905 172.884 174.700 0.150 0.000 1.382 272 T CA -1.164 61.073 62.100 0.229 0.000 1.584 272 T CB 0.600 69.591 68.868 0.206 0.000 0.892 272 T HN 0.368 nan 8.240 nan 0.000 0.671 273 P HA -0.204 nan 4.420 nan 0.000 0.208 273 P C 1.921 179.285 177.300 0.106 0.000 1.180 273 P CA 1.614 64.775 63.100 0.103 0.000 0.935 273 P CB -0.203 31.554 31.700 0.096 0.000 0.785 274 G N -0.539 108.326 108.800 0.108 0.000 2.442 274 G HA2 -0.216 3.745 3.960 0.002 0.000 0.219 274 G HA3 -0.216 3.745 3.960 0.002 0.000 0.219 274 G C 1.946 176.910 174.900 0.107 0.000 1.141 274 G CA 1.133 46.294 45.100 0.102 0.000 0.763 274 G HN 0.470 nan 8.290 nan 0.000 0.554 275 G N -0.149 108.714 108.800 0.106 0.000 2.422 275 G HA2 -0.081 3.880 3.960 0.002 0.000 0.218 275 G HA3 -0.081 3.880 3.960 0.002 0.000 0.218 275 G C 1.793 176.757 174.900 0.108 0.000 1.140 275 G CA 1.597 46.754 45.100 0.096 0.000 0.775 275 G HN 0.382 nan 8.290 nan 0.000 0.545 276 T N 1.140 115.759 114.554 0.109 0.000 2.904 276 T HA 0.038 4.390 4.350 0.002 0.000 0.267 276 T C 2.362 177.186 174.700 0.208 0.000 1.059 276 T CA 0.541 62.714 62.100 0.122 0.000 1.137 276 T CB -0.069 68.872 68.868 0.121 0.000 0.879 276 T HN 0.241 nan 8.240 nan 0.000 0.467 277 I N 0.711 121.386 120.570 0.175 0.000 2.252 277 I HA -0.104 4.067 4.170 0.002 0.000 0.245 277 I C 2.214 178.446 176.117 0.193 0.000 1.102 277 I CA 1.115 62.524 61.300 0.182 0.000 1.385 277 I CB -0.333 37.741 38.000 0.124 0.000 1.064 277 I HN 0.199 nan 8.210 nan 0.000 0.414 278 L N -0.511 120.812 121.223 0.166 0.000 2.046 278 L HA -0.265 4.076 4.340 0.002 0.000 0.208 278 L C 2.704 179.661 176.870 0.145 0.000 1.077 278 L CA 1.531 56.484 54.840 0.189 0.000 0.747 278 L CB -0.788 41.356 42.059 0.142 0.000 0.896 278 L HN 0.256 nan 8.230 nan 0.000 0.432 279 Y N 0.437 120.713 120.300 -0.041 0.000 2.081 279 Y HA -0.338 4.213 4.550 0.002 0.000 0.280 279 Y C 2.885 178.656 175.900 -0.216 0.000 1.163 279 Y CA 1.971 59.959 58.100 -0.187 0.000 1.135 279 Y CB -0.268 37.989 38.460 -0.338 0.000 0.970 279 Y HN 0.205 nan 8.280 nan 0.000 0.498 280 H N -0.776 118.368 119.070 0.123 0.000 2.428 280 H HA 0.026 4.584 4.556 0.002 0.000 0.296 280 H C 2.314 177.611 175.328 -0.051 0.000 1.062 280 H CA 1.051 57.115 56.048 0.027 0.000 1.350 280 H CB -0.601 29.222 29.762 0.102 0.000 1.403 280 H HN 0.522 nan 8.280 nan 0.000 0.533 281 A N 1.429 124.324 122.820 0.125 0.000 1.898 281 A HA -0.165 4.156 4.320 0.002 0.000 0.216 281 A C 2.518 179.989 177.584 -0.190 0.000 1.181 281 A CA 1.397 53.509 52.037 0.125 0.000 0.620 281 A CB -0.448 18.772 19.000 0.368 0.000 0.819 281 A HN 0.314 nan 8.150 nan 0.000 0.442 282 R N -0.273 119.993 120.500 -0.389 0.000 2.080 282 R HA -0.141 4.200 4.340 0.002 0.000 0.236 282 R C 2.325 178.273 176.300 -0.587 0.000 1.137 282 R CA 1.689 57.259 56.100 -0.884 0.000 0.943 282 R CB -0.322 29.614 30.300 -0.607 0.000 0.846 282 R HN 0.496 nan 8.270 nan 0.000 0.431 283 R N -0.002 120.235 120.500 -0.438 0.000 2.120 283 R HA -0.090 4.251 4.340 0.002 0.000 0.234 283 R C 2.348 178.517 176.300 -0.217 0.000 1.123 283 R CA 1.216 57.121 56.100 -0.325 0.000 0.975 283 R CB -0.353 29.764 30.300 -0.305 0.000 0.866 283 R HN 0.323 nan 8.270 nan 0.000 0.446 284 A N 0.819 123.534 122.820 -0.175 0.000 1.877 284 A HA -0.116 4.205 4.320 0.002 0.000 0.216 284 A C 2.358 179.856 177.584 -0.143 0.000 1.186 284 A CA 1.453 53.424 52.037 -0.110 0.000 0.620 284 A CB -0.486 18.486 19.000 -0.047 0.000 0.822 284 A HN 0.115 nan 8.150 nan 0.000 0.443 285 V N 0.138 119.916 119.914 -0.228 0.000 2.427 285 V HA -0.223 3.898 4.120 0.002 0.000 0.248 285 V C 2.283 178.251 176.094 -0.210 0.000 1.051 285 V CA 2.043 64.213 62.300 -0.217 0.000 1.048 285 V CB -0.880 30.750 31.823 -0.323 0.000 0.666 285 V HN 0.619 nan 8.190 nan 0.000 0.456 286 E N 0.895 120.938 120.200 -0.262 0.000 2.204 286 E HA -0.180 4.171 4.350 0.002 0.000 0.195 286 E C 2.311 178.832 176.600 -0.131 0.000 0.990 286 E CA 1.451 57.728 56.400 -0.205 0.000 0.821 286 E CB -0.216 29.348 29.700 -0.227 0.000 0.750 286 E HN 0.757 nan 8.360 nan 0.000 0.477 287 S N 0.380 116.011 115.700 -0.115 0.000 2.469 287 S HA -0.081 4.390 4.470 0.002 0.000 0.238 287 S C 1.819 176.390 174.600 -0.048 0.000 0.998 287 S CA 0.720 58.878 58.200 -0.070 0.000 0.957 287 S CB -0.109 63.053 63.200 -0.064 0.000 0.764 287 S HN 0.200 nan 8.310 nan 0.000 0.514 288 L N 0.842 122.031 121.223 -0.056 0.000 2.537 288 L HA 0.170 4.511 4.340 0.002 0.000 0.224 288 L C 2.436 179.290 176.870 -0.026 0.000 1.065 288 L CA 1.009 55.838 54.840 -0.018 0.000 0.860 288 L CB -0.220 41.830 42.059 -0.015 0.000 1.086 288 L HN 0.504 nan 8.230 nan 0.000 0.482 289 T N -2.736 111.780 114.554 -0.063 0.000 3.040 289 T HA 0.296 4.647 4.350 0.002 0.000 0.250 289 T C 0.577 175.225 174.700 -0.087 0.000 1.058 289 T CA -0.049 62.007 62.100 -0.075 0.000 0.988 289 T CB 0.143 68.953 68.868 -0.096 0.000 0.993 289 T HN -0.044 nan 8.240 nan 0.000 0.519 290 L N 2.355 123.526 121.223 -0.086 0.000 2.329 290 L HA 0.466 4.807 4.340 0.002 0.000 0.279 290 L C -0.025 176.802 176.870 -0.072 0.000 1.014 290 L CA -1.104 53.684 54.840 -0.087 0.000 0.814 290 L CB 1.653 43.656 42.059 -0.093 0.000 1.257 290 L HN 0.254 nan 8.230 nan 0.000 0.424 291 D N 3.056 123.412 120.400 -0.072 0.000 2.399 291 D HA -0.033 4.608 4.640 0.002 0.000 0.241 291 D C 1.062 177.296 176.300 -0.111 0.000 1.133 291 D CA -0.082 53.872 54.000 -0.076 0.000 0.890 291 D CB 1.305 42.067 40.800 -0.063 0.000 1.201 291 D HN 0.547 nan 8.370 nan 0.000 0.432 292 R N 2.327 122.736 120.500 -0.152 0.000 2.115 292 R HA -0.201 4.140 4.340 0.002 0.000 0.239 292 R C 1.567 177.578 176.300 -0.483 0.000 1.133 292 R CA 1.663 57.577 56.100 -0.311 0.000 0.935 292 R CB -0.006 30.127 30.300 -0.277 0.000 0.853 292 R HN 0.541 nan 8.270 nan 0.000 0.433 293 E N 0.058 120.093 120.200 -0.276 0.000 2.106 293 E HA -0.124 4.227 4.350 0.002 0.000 0.192 293 E C 2.153 178.726 176.600 -0.044 0.000 0.984 293 E CA 1.027 57.329 56.400 -0.163 0.000 0.806 293 E CB -0.248 29.416 29.700 -0.060 0.000 0.750 293 E HN 0.248 nan 8.360 nan 0.000 0.458 294 V N 1.747 121.643 119.914 -0.029 0.000 2.261 294 V HA -0.252 3.869 4.120 0.002 0.000 0.246 294 V C 2.498 178.640 176.094 0.079 0.000 1.047 294 V CA 1.647 63.975 62.300 0.046 0.000 1.015 294 V CB -0.572 31.250 31.823 -0.001 0.000 0.642 294 V HN 0.175 nan 8.190 nan 0.000 0.446 295 L N 0.096 121.328 121.223 0.014 0.000 1.989 295 L HA -0.242 4.099 4.340 0.002 0.000 0.211 295 L C 2.391 179.370 176.870 0.182 0.000 1.071 295 L CA 2.243 57.123 54.840 0.067 0.000 0.749 295 L CB -1.083 40.997 42.059 0.034 0.000 0.890 295 L HN 0.476 nan 8.230 nan 0.000 0.431 296 H N -1.739 117.356 119.070 0.041 0.000 2.352 296 H HA -0.224 4.333 4.556 0.002 0.000 0.299 296 H C 2.164 177.519 175.328 0.046 0.000 1.097 296 H CA 1.179 57.249 56.048 0.036 0.000 1.311 296 H CB 0.143 29.921 29.762 0.028 0.000 1.377 296 H HN 0.448 nan 8.280 nan 0.000 0.504 297 Q N 1.048 120.963 119.800 0.192 0.000 2.049 297 Q HA -0.120 4.221 4.340 0.002 0.000 0.198 297 Q C 2.387 178.466 176.000 0.131 0.000 0.971 297 Q CA 1.021 56.893 55.803 0.114 0.000 0.833 297 Q CB -0.064 28.734 28.738 0.100 0.000 0.896 297 Q HN 0.102 nan 8.270 nan 0.000 0.434 298 R N 0.532 121.189 120.500 0.262 0.000 2.083 298 R HA -0.152 4.190 4.340 0.002 0.000 0.237 298 R C 1.189 177.652 176.300 0.271 0.000 1.137 298 R CA 2.031 58.367 56.100 0.393 0.000 0.951 298 R CB -0.769 29.745 30.300 0.357 0.000 0.851 298 R HN 0.370 nan 8.270 nan 0.000 0.434 299 D N 0.016 120.513 120.400 0.161 0.000 2.218 299 D HA -0.120 4.521 4.640 0.002 0.000 0.204 299 D C 1.810 178.155 176.300 0.075 0.000 0.976 299 D CA 1.046 55.102 54.000 0.094 0.000 0.853 299 D CB -0.081 40.756 40.800 0.062 0.000 0.939 299 D HN 0.304 nan 8.370 nan 0.000 0.481 300 M N -0.558 119.085 119.600 0.072 0.000 2.558 300 M HA 0.058 4.539 4.480 0.002 0.000 0.255 300 M C 1.555 177.885 176.300 0.050 0.000 1.113 300 M CA 0.464 55.786 55.300 0.038 0.000 1.097 300 M CB 0.380 32.989 32.600 0.014 0.000 1.426 300 M HN 0.001 nan 8.290 nan 0.000 0.488 301 L N -1.740 119.545 121.223 0.104 0.000 2.408 301 L HA 0.049 4.390 4.340 0.002 0.000 0.215 301 L C 2.384 179.445 176.870 0.318 0.000 1.081 301 L CA 0.104 55.037 54.840 0.154 0.000 0.840 301 L CB -0.248 41.840 42.059 0.048 0.000 1.002 301 L HN 0.134 nan 8.230 nan 0.000 0.468 302 S N 0.946 116.804 115.700 0.263 0.000 2.368 302 S HA -0.155 4.316 4.470 0.002 0.000 0.226 302 S C -0.521 174.147 174.600 0.113 0.000 1.044 302 S CA 1.905 60.160 58.200 0.091 0.000 1.062 302 S CB -1.118 62.065 63.200 -0.029 0.000 0.931 302 S HN 0.278 nan 8.310 nan 0.000 0.440 303 P HA -0.118 nan 4.420 nan 0.000 0.216 303 P C 1.350 178.698 177.300 0.080 0.000 1.150 303 P CA 1.198 64.325 63.100 0.045 0.000 0.843 303 P CB 0.054 31.754 31.700 -0.001 0.000 0.787 304 K N -0.857 119.611 120.400 0.114 0.000 2.025 304 K HA -0.177 4.144 4.320 0.002 0.000 0.207 304 K C 2.174 178.865 176.600 0.152 0.000 1.049 304 K CA 1.434 57.783 56.287 0.104 0.000 0.933 304 K CB -1.538 31.019 32.500 0.096 0.000 0.714 304 K HN 0.063 nan 8.250 nan 0.000 0.438 305 Y N 0.382 120.754 120.300 0.121 0.000 2.165 305 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 305 Y C 1.866 177.809 175.900 0.072 0.000 1.155 305 Y CA 2.008 60.195 58.100 0.145 0.000 1.164 305 Y CB -0.464 38.141 38.460 0.243 0.000 0.978 305 Y HN 0.150 nan 8.280 nan 0.000 0.513 306 A N 0.911 123.886 122.820 0.258 0.000 1.883 306 A HA -0.278 4.043 4.320 0.002 0.000 0.217 306 A C 2.144 179.760 177.584 0.054 0.000 1.186 306 A CA 2.050 54.183 52.037 0.160 0.000 0.624 306 A CB -1.030 18.067 19.000 0.162 0.000 0.822 306 A HN 0.749 nan 8.150 nan 0.000 0.444 307 E N 0.042 120.254 120.200 0.021 0.000 2.153 307 E HA -0.153 4.198 4.350 0.002 0.000 0.194 307 E C 1.900 178.216 176.600 -0.473 0.000 0.988 307 E CA 1.181 57.418 56.400 -0.272 0.000 0.811 307 E CB -0.510 29.005 29.700 -0.308 0.000 0.746 307 E HN 0.585 nan 8.360 nan 0.000 0.466 308 L N 1.020 122.129 121.223 -0.191 0.000 2.017 308 L HA -0.169 4.172 4.340 0.002 0.000 0.208 308 L C 2.645 179.511 176.870 -0.007 0.000 1.073 308 L CA 0.994 55.808 54.840 -0.044 0.000 0.745 308 L CB -0.377 41.633 42.059 -0.081 0.000 0.894 308 L HN 0.103 nan 8.230 nan 0.000 0.432 309 V N -1.068 118.787 119.914 -0.098 0.000 2.343 309 V HA -0.339 3.782 4.120 0.002 0.000 0.247 309 V C 2.206 178.257 176.094 -0.072 0.000 1.051 309 V CA 1.881 64.159 62.300 -0.037 0.000 1.036 309 V CB -0.700 31.092 31.823 -0.052 0.000 0.654 309 V HN 0.390 nan 8.190 nan 0.000 0.451 310 Y N -0.172 119.949 120.300 -0.299 0.000 2.181 310 Y HA -0.250 4.301 4.550 0.002 0.000 0.288 310 Y C 2.406 178.193 175.900 -0.188 0.000 1.146 310 Y CA 1.702 59.573 58.100 -0.381 0.000 1.164 310 Y CB -0.291 37.625 38.460 -0.906 0.000 0.982 310 Y HN 0.284 nan 8.280 nan 0.000 0.515 311 Y N -0.403 119.757 120.300 -0.233 0.000 2.373 311 Y HA 0.147 4.698 4.550 0.002 0.000 0.293 311 Y C 2.262 177.886 175.900 -0.459 0.000 1.129 311 Y CA 0.625 58.414 58.100 -0.518 0.000 1.226 311 Y CB -0.679 37.278 38.460 -0.838 0.000 1.000 311 Y HN 0.273 nan 8.280 nan 0.000 0.549 312 G N -1.712 106.984 108.800 -0.173 0.000 2.175 312 G HA2 -0.228 3.733 3.960 0.002 0.000 0.182 312 G HA3 -0.228 3.733 3.960 0.002 0.000 0.182 312 G C -0.047 174.700 174.900 -0.255 0.000 1.003 312 G CA -0.491 44.464 45.100 -0.241 0.000 0.666 312 G HN 0.192 nan 8.290 nan 0.000 0.506 313 F N 1.254 121.223 119.950 0.031 0.000 2.640 313 F HA 0.380 4.908 4.527 0.002 0.000 0.354 313 F C 1.522 177.331 175.800 0.015 0.000 1.213 313 F CA -0.621 57.403 58.000 0.041 0.000 1.314 313 F CB -0.023 38.983 39.000 0.009 0.000 1.679 313 F HN 0.369 nan 8.300 nan 0.000 0.622 314 W N 0.285 121.552 121.300 -0.055 0.000 2.539 314 W HA -0.048 4.613 4.660 0.002 0.000 0.299 314 W C 0.082 176.468 176.519 -0.221 0.000 1.165 314 W CA 0.838 58.057 57.345 -0.209 0.000 1.400 314 W CB -0.189 29.079 29.460 -0.320 0.000 1.123 314 W HN 0.157 nan 8.180 nan 0.000 0.533 315 Y N 1.444 121.795 120.300 0.085 0.000 2.767 315 Y HA 0.453 5.004 4.550 0.002 0.000 0.354 315 Y C 0.364 176.286 175.900 0.036 0.000 1.292 315 Y CA -0.372 57.727 58.100 -0.002 0.000 1.749 315 Y CB -0.555 37.971 38.460 0.110 0.000 1.841 315 Y HN -0.140 nan 8.280 nan 0.000 0.454 316 A N 1.642 124.513 122.820 0.085 0.000 2.414 316 A HA 0.496 4.817 4.320 0.002 0.000 0.306 316 A C -1.942 175.653 177.584 0.019 0.000 1.054 316 A CA -1.793 50.319 52.037 0.125 0.000 0.724 316 A CB 1.569 20.720 19.000 0.251 0.000 1.267 316 A HN 0.187 nan 8.150 nan 0.000 0.418 317 P HA -0.211 nan 4.420 nan 0.000 0.218 317 P C 0.538 177.817 177.300 -0.034 0.000 1.148 317 P CA 1.694 64.789 63.100 -0.008 0.000 0.822 317 P CB 0.296 31.999 31.700 0.006 0.000 0.784 318 E N 0.058 120.233 120.200 -0.042 0.000 2.072 318 E HA -0.132 4.219 4.350 0.002 0.000 0.191 318 E C 2.400 178.970 176.600 -0.050 0.000 0.985 318 E CA 0.778 57.145 56.400 -0.056 0.000 0.801 318 E CB -0.877 28.773 29.700 -0.085 0.000 0.750 318 E HN 0.157 nan 8.360 nan 0.000 0.452 319 R N 1.276 121.726 120.500 -0.084 0.000 2.075 319 R HA -0.131 4.211 4.340 0.002 0.000 0.232 319 R C 1.758 177.992 176.300 -0.109 0.000 1.126 319 R CA 1.531 57.549 56.100 -0.137 0.000 0.963 319 R CB -0.072 30.044 30.300 -0.308 0.000 0.858 319 R HN 0.296 nan 8.270 nan 0.000 0.435 320 E N -0.042 120.066 120.200 -0.154 0.000 2.150 320 E HA -0.137 4.214 4.350 0.002 0.000 0.193 320 E C 1.907 178.480 176.600 -0.045 0.000 0.985 320 E CA 1.037 57.362 56.400 -0.125 0.000 0.814 320 E CB -0.052 29.578 29.700 -0.117 0.000 0.752 320 E HN 0.418 nan 8.360 nan 0.000 0.466 321 A N 1.390 124.188 122.820 -0.037 0.000 1.872 321 A HA -0.100 4.221 4.320 0.002 0.000 0.214 321 A C 2.200 179.764 177.584 -0.033 0.000 1.187 321 A CA 0.795 52.812 52.037 -0.034 0.000 0.614 321 A CB -0.535 18.439 19.000 -0.045 0.000 0.826 321 A HN 0.115 nan 8.150 nan 0.000 0.442 322 L N -0.991 120.226 121.223 -0.010 0.000 2.083 322 L HA -0.225 4.116 4.340 0.002 0.000 0.209 322 L C 2.847 179.717 176.870 0.001 0.000 1.083 322 L CA 1.680 56.485 54.840 -0.058 0.000 0.752 322 L CB -0.449 41.703 42.059 0.155 0.000 0.899 322 L HN 0.465 nan 8.230 nan 0.000 0.433 323 Q N 0.243 120.161 119.800 0.196 0.000 2.135 323 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 323 Q C 2.165 178.231 176.000 0.111 0.000 0.981 323 Q CA 1.991 57.940 55.803 0.242 0.000 0.856 323 Q CB -0.200 28.619 28.738 0.135 0.000 0.902 323 Q HN 0.463 nan 8.270 nan 0.000 0.425 324 A N -0.864 121.979 122.820 0.039 0.000 1.933 324 A HA -0.191 4.130 4.320 0.002 0.000 0.218 324 A C 1.950 179.536 177.584 0.005 0.000 1.175 324 A CA 1.470 53.518 52.037 0.017 0.000 0.628 324 A CB -0.948 18.049 19.000 -0.004 0.000 0.814 324 A HN 0.628 nan 8.150 nan 0.000 0.444 325 Y N -0.625 119.571 120.300 -0.173 0.000 2.133 325 Y HA -0.159 4.393 4.550 0.002 0.000 0.287 325 Y C 1.979 177.798 175.900 -0.136 0.000 1.134 325 Y CA 1.800 59.757 58.100 -0.238 0.000 1.133 325 Y CB -0.492 37.694 38.460 -0.458 0.000 0.987 325 Y HN 0.296 nan 8.280 nan 0.000 0.502 326 F N 0.487 120.447 119.950 0.017 0.000 2.134 326 F HA -0.251 4.277 4.527 0.002 0.000 0.299 326 F C 2.134 177.847 175.800 -0.146 0.000 1.097 326 F CA 1.145 59.083 58.000 -0.105 0.000 1.264 326 F CB -0.310 38.609 39.000 -0.135 0.000 1.001 326 F HN 0.078 nan 8.300 nan 0.000 0.479 327 D N -1.091 119.365 120.400 0.093 0.000 2.144 327 D HA -0.203 4.438 4.640 0.002 0.000 0.199 327 D C 1.828 178.104 176.300 -0.040 0.000 0.984 327 D CA 1.414 55.427 54.000 0.021 0.000 0.834 327 D CB -0.620 40.201 40.800 0.036 0.000 0.955 327 D HN 0.368 nan 8.370 nan 0.000 0.465 328 H N 0.278 119.256 119.070 -0.152 0.000 2.321 328 H HA -0.062 4.495 4.556 0.002 0.000 0.300 328 H C 1.891 177.084 175.328 -0.226 0.000 1.087 328 H CA 1.598 57.532 56.048 -0.190 0.000 1.319 328 H CB -0.130 29.493 29.762 -0.232 0.000 1.379 328 H HN -0.083 nan 8.280 nan 0.000 0.501 329 V N 0.714 120.482 119.914 -0.243 0.000 2.358 329 V HA -0.204 3.917 4.120 0.002 0.000 0.246 329 V C 2.727 178.688 176.094 -0.221 0.000 1.047 329 V CA 1.535 63.678 62.300 -0.263 0.000 1.035 329 V CB -1.163 30.506 31.823 -0.256 0.000 0.658 329 V HN 0.706 nan 8.190 nan 0.000 0.452 330 A N -0.147 122.572 122.820 -0.169 0.000 2.019 330 A HA -0.256 4.065 4.320 0.002 0.000 0.219 330 A C 2.366 179.835 177.584 -0.193 0.000 1.164 330 A CA 1.835 53.775 52.037 -0.161 0.000 0.644 330 A CB -0.651 18.281 19.000 -0.114 0.000 0.805 330 A HN 0.478 nan 8.150 nan 0.000 0.449 331 R N -0.082 120.285 120.500 -0.221 0.000 2.200 331 R HA -0.108 4.233 4.340 0.002 0.000 0.234 331 R C 1.642 177.782 176.300 -0.266 0.000 1.127 331 R CA 1.604 57.553 56.100 -0.251 0.000 0.989 331 R CB -0.166 29.974 30.300 -0.266 0.000 0.869 331 R HN 0.509 nan 8.270 nan 0.000 0.459 332 S N -0.322 115.232 115.700 -0.243 0.000 2.501 332 S HA 0.051 4.522 4.470 0.002 0.000 0.220 332 S C 0.452 174.944 174.600 -0.180 0.000 0.997 332 S CA 0.095 58.173 58.200 -0.204 0.000 0.919 332 S CB 0.642 63.732 63.200 -0.183 0.000 0.778 332 S HN 0.030 nan 8.310 nan 0.000 0.523 333 V N 3.699 123.497 119.914 -0.192 0.000 2.266 333 V HA 0.150 4.271 4.120 0.002 0.000 0.240 333 V C 0.023 176.046 176.094 -0.119 0.000 1.225 333 V CA 0.362 62.552 62.300 -0.183 0.000 1.237 333 V CB -0.953 30.726 31.823 -0.240 0.000 1.343 333 V HN 0.195 nan 8.190 nan 0.000 0.496 334 T N 3.170 117.676 114.554 -0.080 0.000 2.881 334 T HA 0.778 5.129 4.350 0.002 0.000 0.291 334 T C 0.386 175.118 174.700 0.054 0.000 0.990 334 T CA 0.137 62.246 62.100 0.014 0.000 0.976 334 T CB 1.719 70.573 68.868 -0.022 0.000 0.970 334 T HN 0.926 nan 8.240 nan 0.000 0.438 335 G N 1.399 110.273 108.800 0.124 0.000 2.344 335 G HA2 0.445 4.406 3.960 0.002 0.000 0.282 335 G HA3 0.445 4.406 3.960 0.002 0.000 0.282 335 G C -2.144 172.845 174.900 0.148 0.000 1.281 335 G CA -0.513 44.646 45.100 0.099 0.000 0.877 335 G HN 0.707 nan 8.290 nan 0.000 0.494 336 V N 0.376 120.355 119.914 0.108 0.000 2.638 336 V HA 0.792 4.913 4.120 0.002 0.000 0.306 336 V C 0.297 176.453 176.094 0.104 0.000 1.052 336 V CA -0.091 62.285 62.300 0.125 0.000 0.885 336 V CB 1.349 33.220 31.823 0.080 0.000 0.999 336 V HN 1.760 nan 8.190 nan 0.000 0.424 337 A N 4.600 127.509 122.820 0.147 0.000 2.317 337 A HA 0.870 5.191 4.320 0.002 0.000 0.327 337 A C -0.307 177.341 177.584 0.108 0.000 1.178 337 A CA -0.705 51.398 52.037 0.111 0.000 0.817 337 A CB 1.037 20.123 19.000 0.142 0.000 1.189 337 A HN 0.817 nan 8.150 nan 0.000 0.489 338 R N 2.393 122.947 120.500 0.091 0.000 2.360 338 R HA 0.611 4.952 4.340 0.002 0.000 0.318 338 R C -1.859 174.516 176.300 0.124 0.000 0.950 338 R CA -0.459 55.708 56.100 0.112 0.000 0.837 338 R CB 0.593 30.954 30.300 0.103 0.000 1.165 338 R HN 0.612 nan 8.270 nan 0.000 0.458 339 L N 2.929 124.227 121.223 0.124 0.000 2.341 339 L HA 0.542 4.883 4.340 0.002 0.000 0.267 339 L C -0.444 176.436 176.870 0.017 0.000 1.009 339 L CA -0.628 54.262 54.840 0.083 0.000 0.819 339 L CB 1.743 43.843 42.059 0.068 0.000 1.323 339 L HN 0.460 nan 8.230 nan 0.000 0.425 340 K N 2.099 122.466 120.400 -0.056 0.000 2.307 340 K HA 0.672 4.994 4.320 0.002 0.000 0.263 340 K C -1.552 174.995 176.600 -0.087 0.000 0.973 340 K CA -0.444 55.666 56.287 -0.294 0.000 0.846 340 K CB 0.875 33.122 32.500 -0.421 0.000 1.100 340 K HN 0.547 nan 8.250 nan 0.000 0.438 341 L N 4.957 126.053 121.223 -0.211 0.000 2.282 341 L HA 0.459 4.800 4.340 0.002 0.000 0.288 341 L C -1.029 175.792 176.870 -0.082 0.000 1.033 341 L CA -1.097 53.631 54.840 -0.187 0.000 0.807 341 L CB 0.862 42.666 42.059 -0.426 0.000 1.209 341 L HN 0.618 nan 8.230 nan 0.000 0.423 342 Y N 3.268 123.564 120.300 -0.005 0.000 2.323 342 Y HA 0.216 4.767 4.550 0.002 0.000 0.322 342 Y C -0.537 175.441 175.900 0.132 0.000 1.133 342 Y CA -1.549 56.611 58.100 0.101 0.000 1.093 342 Y CB 1.155 39.672 38.460 0.095 0.000 1.203 342 Y HN 0.542 nan 8.280 nan 0.000 0.427 343 K N 5.130 125.324 120.400 -0.342 0.000 4.789 343 K HA -0.224 4.097 4.320 0.002 0.000 0.290 343 K C 1.069 177.558 176.600 -0.184 0.000 0.798 343 K CA 1.364 57.438 56.287 -0.356 0.000 0.860 343 K CB -1.304 30.805 32.500 -0.652 0.000 1.852 343 K HN 1.381 nan 8.250 nan 0.000 0.413 344 G N 0.128 108.868 108.800 -0.100 0.000 2.328 344 G HA2 -0.360 3.601 3.960 0.002 0.000 0.256 344 G HA3 -0.360 3.601 3.960 0.002 0.000 0.256 344 G C 0.130 174.968 174.900 -0.102 0.000 1.014 344 G CA 0.465 45.503 45.100 -0.104 0.000 0.620 344 G HN 0.538 nan 8.290 nan 0.000 0.530 345 N N -0.254 118.381 118.700 -0.109 0.000 2.466 345 N HA 0.631 5.372 4.740 0.002 0.000 0.294 345 N C -0.488 174.832 175.510 -0.317 0.000 1.129 345 N CA -0.234 52.660 53.050 -0.259 0.000 0.931 345 N CB 1.888 40.142 38.487 -0.388 0.000 1.193 345 N HN 0.168 nan 8.380 nan 0.000 0.500 346 V N 3.274 122.911 119.914 -0.463 0.000 2.409 346 V HA 0.410 4.531 4.120 0.002 0.000 0.291 346 V C -1.215 174.564 176.094 -0.526 0.000 1.020 346 V CA -0.584 61.514 62.300 -0.336 0.000 0.848 346 V CB 0.581 32.307 31.823 -0.160 0.000 0.990 346 V HN 0.497 nan 8.190 nan 0.000 0.430 347 Y N 2.888 123.114 120.300 -0.124 0.000 2.350 347 Y HA 0.544 5.095 4.550 0.002 0.000 0.338 347 Y C 0.129 175.978 175.900 -0.084 0.000 0.961 347 Y CA -0.999 57.031 58.100 -0.117 0.000 1.100 347 Y CB 1.881 40.283 38.460 -0.096 0.000 1.179 347 Y HN 0.362 nan 8.280 nan 0.000 0.454 348 V N 4.646 124.599 119.914 0.065 0.000 2.555 348 V HA 0.084 4.205 4.120 0.002 0.000 0.286 348 V C 0.699 176.838 176.094 0.075 0.000 1.044 348 V CA 0.106 62.442 62.300 0.059 0.000 1.026 348 V CB 0.938 32.782 31.823 0.034 0.000 0.981 348 V HN 0.824 nan 8.190 nan 0.000 0.480 349 V N 1.561 121.524 119.914 0.081 0.000 3.451 349 V HA 0.775 4.896 4.120 0.002 0.000 0.288 349 V C 0.517 176.643 176.094 0.053 0.000 1.502 349 V CA 0.572 62.919 62.300 0.079 0.000 1.026 349 V CB 0.251 32.160 31.823 0.143 0.000 0.840 349 V HN 0.997 nan 8.190 nan 0.000 0.437 350 G N 1.031 109.857 108.800 0.043 0.000 2.519 350 G HA2 0.660 4.621 3.960 0.002 0.000 0.292 350 G HA3 0.660 4.621 3.960 0.002 0.000 0.292 350 G C -1.714 173.192 174.900 0.009 0.000 1.507 350 G CA -0.593 44.515 45.100 0.013 0.000 0.806 350 G HN 0.595 nan 8.290 nan 0.000 0.523 351 R N 0.133 120.623 120.500 -0.017 0.000 2.629 351 R HA 0.701 5.042 4.340 0.002 0.000 0.266 351 R C -1.275 175.013 176.300 -0.021 0.000 1.051 351 R CA -0.989 55.103 56.100 -0.014 0.000 0.895 351 R CB 1.325 31.605 30.300 -0.034 0.000 1.246 351 R HN 0.992 nan 8.270 nan 0.000 0.459 352 K N 0.627 121.027 120.400 0.001 0.000 2.509 352 K HA 0.905 5.226 4.320 0.002 0.000 0.266 352 K C -1.574 175.036 176.600 0.018 0.000 0.987 352 K CA -0.964 55.328 56.287 0.008 0.000 0.868 352 K CB 2.697 35.207 32.500 0.016 0.000 1.421 352 K HN 0.795 nan 8.250 nan 0.000 0.444 353 A N 1.331 124.165 122.820 0.022 0.000 2.566 353 A HA 0.485 4.806 4.320 0.002 0.000 0.297 353 A C -2.572 175.029 177.584 0.028 0.000 1.059 353 A CA -1.181 50.870 52.037 0.024 0.000 0.691 353 A CB 1.526 20.529 19.000 0.005 0.000 1.282 353 A HN 0.571 nan 8.150 nan 0.000 0.401 354 P HA -0.109 nan 4.420 nan 0.000 0.215 354 P C 0.458 177.769 177.300 0.019 0.000 1.153 354 P CA 1.380 64.499 63.100 0.031 0.000 0.853 354 P CB 0.289 32.016 31.700 0.045 0.000 0.788 355 K N -0.408 119.998 120.400 0.010 0.000 2.832 355 K HA 0.208 4.529 4.320 0.002 0.000 0.211 355 K C 0.186 176.784 176.600 -0.003 0.000 1.112 355 K CA -0.130 56.156 56.287 -0.003 0.000 1.108 355 K CB 0.225 32.715 32.500 -0.017 0.000 0.899 355 K HN -0.001 nan 8.250 nan 0.000 0.464 356 S N 0.924 116.633 115.700 0.014 0.000 2.552 356 S HA 0.058 4.529 4.470 0.002 0.000 0.289 356 S C 1.210 175.829 174.600 0.032 0.000 1.304 356 S CA -0.223 57.996 58.200 0.032 0.000 1.063 356 S CB 0.335 63.577 63.200 0.069 0.000 0.848 356 S HN 0.377 nan 8.310 nan 0.000 0.499 357 L N 4.223 125.466 121.223 0.034 0.000 2.592 357 L HA 0.203 4.544 4.340 0.002 0.000 0.227 357 L C 0.448 177.339 176.870 0.036 0.000 1.127 357 L CA -0.160 54.689 54.840 0.014 0.000 0.884 357 L CB -0.318 41.739 42.059 -0.004 0.000 1.065 357 L HN 0.713 nan 8.230 nan 0.000 0.457 358 Y N 2.555 122.835 120.300 -0.033 0.000 2.425 358 Y HA 0.220 4.771 4.550 0.002 0.000 0.331 358 Y C 0.161 176.043 175.900 -0.030 0.000 1.157 358 Y CA -0.398 57.684 58.100 -0.029 0.000 1.372 358 Y CB 0.375 38.821 38.460 -0.024 0.000 1.253 358 Y HN -0.016 nan 8.280 nan 0.000 0.536 359 R N 6.410 126.385 120.500 -0.876 0.000 2.500 359 R HA 0.075 4.416 4.340 0.002 0.000 0.299 359 R C 0.433 176.235 176.300 -0.830 0.000 1.038 359 R CA -0.579 55.135 56.100 -0.643 0.000 0.903 359 R CB 1.677 31.781 30.300 -0.327 0.000 1.177 359 R HN 0.907 nan 8.270 nan 0.000 0.455 360 Q N 1.532 120.936 119.800 -0.661 0.000 2.170 360 Q HA -0.190 4.152 4.340 0.002 0.000 0.203 360 Q C 0.652 176.514 176.000 -0.229 0.000 0.976 360 Q CA 2.363 57.956 55.803 -0.351 0.000 0.858 360 Q CB 0.279 28.983 28.738 -0.058 0.000 0.907 360 Q HN 0.590 nan 8.270 nan 0.000 0.433 361 D N -0.259 120.013 120.400 -0.213 0.000 2.351 361 D HA -0.176 4.466 4.640 0.002 0.000 0.216 361 D C 1.485 177.652 176.300 -0.221 0.000 0.968 361 D CA 0.736 54.630 54.000 -0.177 0.000 0.899 361 D CB -0.274 40.440 40.800 -0.143 0.000 0.907 361 D HN 0.369 nan 8.370 nan 0.000 0.514 362 L N 0.062 121.131 121.223 -0.256 0.000 2.446 362 L HA 0.063 4.404 4.340 0.002 0.000 0.219 362 L C 1.892 178.603 176.870 -0.265 0.000 1.116 362 L CA 0.344 55.028 54.840 -0.260 0.000 0.844 362 L CB 0.237 42.161 42.059 -0.225 0.000 0.970 362 L HN 0.154 nan 8.230 nan 0.000 0.457 363 V N -7.125 112.654 119.914 -0.225 0.000 3.572 363 V HA 0.249 4.370 4.120 0.002 0.000 0.260 363 V C 1.180 177.160 176.094 -0.190 0.000 1.324 363 V CA -0.329 61.870 62.300 -0.168 0.000 1.068 363 V CB 0.332 32.153 31.823 -0.004 0.000 0.837 363 V HN 0.099 nan 8.190 nan 0.000 0.450 364 S N 1.020 116.628 115.700 -0.154 0.000 2.573 364 S HA 0.555 5.026 4.470 0.002 0.000 0.277 364 S C -0.511 173.966 174.600 -0.204 0.000 1.346 364 S CA 0.177 58.338 58.200 -0.065 0.000 1.034 364 S CB 0.348 63.523 63.200 -0.043 0.000 0.879 364 S HN 0.411 nan 8.310 nan 0.000 0.528 371 Y N -0.462 119.784 120.300 -0.090 0.000 2.677 371 Y HA 0.742 5.293 4.550 0.002 0.000 0.334 371 Y C -1.406 174.456 175.900 -0.063 0.000 1.196 371 Y CA -1.915 56.141 58.100 -0.074 0.000 1.059 371 Y CB 0.194 38.604 38.460 -0.083 0.000 1.315 371 Y HN -0.127 nan 8.280 nan 0.000 0.455 372 D N 0.885 121.410 120.400 0.208 0.000 2.383 372 D HA 0.134 4.775 4.640 0.002 0.000 0.248 372 D C 0.768 177.193 176.300 0.208 0.000 1.170 372 D CA -0.242 53.828 54.000 0.117 0.000 0.977 372 D CB 0.956 41.803 40.800 0.078 0.000 1.120 372 D HN 0.614 nan 8.370 nan 0.000 0.481 373 Q N 0.526 120.393 119.800 0.111 0.000 2.119 373 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 373 Q C 1.645 177.719 176.000 0.123 0.000 0.972 373 Q CA 1.141 57.019 55.803 0.126 0.000 0.847 373 Q CB -0.180 28.600 28.738 0.070 0.000 0.903 373 Q HN 0.254 nan 8.270 nan 0.000 0.433 374 K N 1.402 121.855 120.400 0.087 0.000 2.280 374 K HA -0.126 4.195 4.320 0.002 0.000 0.202 374 K C 1.175 177.812 176.600 0.061 0.000 1.047 374 K CA 1.094 57.420 56.287 0.065 0.000 0.942 374 K CB -0.152 32.376 32.500 0.046 0.000 0.739 374 K HN 0.048 nan 8.250 nan 0.000 0.457 375 D N 0.112 120.556 120.400 0.072 0.000 2.104 375 D HA -0.142 4.500 4.640 0.002 0.000 0.194 375 D C 1.680 177.948 176.300 -0.054 0.000 0.994 375 D CA 1.684 55.683 54.000 -0.002 0.000 0.830 375 D CB -0.332 40.449 40.800 -0.032 0.000 0.959 375 D HN 0.324 nan 8.370 nan 0.000 0.452 376 A N 0.740 123.537 122.820 -0.038 0.000 1.933 376 A HA -0.208 4.113 4.320 0.002 0.000 0.218 376 A C 2.103 179.749 177.584 0.104 0.000 1.175 376 A CA 1.732 53.765 52.037 -0.007 0.000 0.628 376 A CB -0.545 18.512 19.000 0.095 0.000 0.814 376 A HN 0.286 nan 8.150 nan 0.000 0.444 377 E N -0.448 119.800 120.200 0.081 0.000 2.077 377 E HA -0.130 4.221 4.350 0.002 0.000 0.193 377 E C 2.055 178.688 176.600 0.056 0.000 0.989 377 E CA 1.084 57.525 56.400 0.067 0.000 0.800 377 E CB -0.406 29.325 29.700 0.052 0.000 0.746 377 E HN 0.511 nan 8.360 nan 0.000 0.452 378 G N 0.368 109.201 108.800 0.055 0.000 2.408 378 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 378 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 378 G C 1.332 176.265 174.900 0.055 0.000 1.150 378 G CA 0.586 45.711 45.100 0.041 0.000 0.776 378 G HN 0.363 nan 8.290 nan 0.000 0.542 379 F N 1.549 121.456 119.950 -0.071 0.000 2.095 379 F HA -0.037 4.491 4.527 0.002 0.000 0.298 379 F C 2.456 178.226 175.800 -0.050 0.000 1.104 379 F CA 1.259 59.212 58.000 -0.079 0.000 1.232 379 F CB -0.231 38.693 39.000 -0.128 0.000 0.987 379 F HN 0.104 nan 8.300 nan 0.000 0.475 380 I N 0.150 120.705 120.570 -0.025 0.000 2.179 380 I HA -0.304 3.867 4.170 0.002 0.000 0.242 380 I C 2.430 178.470 176.117 -0.128 0.000 1.088 380 I CA 1.108 62.343 61.300 -0.109 0.000 1.357 380 I CB -0.552 37.462 38.000 0.023 0.000 1.051 380 I HN 0.045 nan 8.210 nan 0.000 0.409 381 K N 0.719 121.078 120.400 -0.069 0.000 2.032 381 K HA -0.149 4.172 4.320 0.002 0.000 0.209 381 K C 2.070 178.614 176.600 -0.093 0.000 1.048 381 K CA 1.455 57.706 56.287 -0.060 0.000 0.927 381 K CB -0.467 32.015 32.500 -0.030 0.000 0.712 381 K HN 0.261 nan 8.250 nan 0.000 0.441 382 I N 1.840 122.340 120.570 -0.117 0.000 2.226 382 I HA -0.236 3.936 4.170 0.002 0.000 0.245 382 I C 2.304 178.313 176.117 -0.180 0.000 1.100 382 I CA 1.322 62.545 61.300 -0.128 0.000 1.374 382 I CB -1.040 36.890 38.000 -0.117 0.000 1.057 382 I HN 0.236 nan 8.210 nan 0.000 0.413 383 Q N 0.367 119.988 119.800 -0.299 0.000 2.170 383 Q HA -0.068 4.273 4.340 0.002 0.000 0.203 383 Q C 2.256 178.149 176.000 -0.179 0.000 0.976 383 Q CA 1.609 57.227 55.803 -0.309 0.000 0.858 383 Q CB -0.228 28.207 28.738 -0.505 0.000 0.907 383 Q HN 0.549 nan 8.270 nan 0.000 0.433 384 A N 0.378 123.112 122.820 -0.143 0.000 2.123 384 A HA -0.040 4.281 4.320 0.002 0.000 0.214 384 A C 2.016 179.560 177.584 -0.067 0.000 1.152 384 A CA 0.212 52.196 52.037 -0.088 0.000 0.728 384 A CB -0.303 18.656 19.000 -0.069 0.000 0.814 384 A HN 0.285 nan 8.150 nan 0.000 0.464 385 L N 1.574 122.755 121.223 -0.070 0.000 1.991 385 L HA -0.289 4.052 4.340 0.002 0.000 0.221 385 L C 2.663 179.508 176.870 -0.042 0.000 1.079 385 L CA 2.888 57.697 54.840 -0.051 0.000 0.778 385 L CB -0.676 41.352 42.059 -0.051 0.000 0.893 385 L HN 0.621 nan 8.230 nan 0.000 0.437 386 R N -0.655 119.817 120.500 -0.046 0.000 2.120 386 R HA -0.142 4.199 4.340 0.002 0.000 0.234 386 R C 2.130 178.411 176.300 -0.031 0.000 1.123 386 R CA 1.854 57.932 56.100 -0.036 0.000 0.975 386 R CB -0.920 29.358 30.300 -0.037 0.000 0.866 386 R HN 0.492 nan 8.270 nan 0.000 0.446 387 L N 0.450 121.651 121.223 -0.035 0.000 2.072 387 L HA -0.005 4.336 4.340 0.002 0.000 0.205 387 L C 2.764 179.620 176.870 -0.023 0.000 1.079 387 L CA 1.321 56.144 54.840 -0.029 0.000 0.752 387 L CB -0.421 41.620 42.059 -0.031 0.000 0.906 387 L HN 0.164 nan 8.230 nan 0.000 0.436 388 R N -0.291 120.194 120.500 -0.026 0.000 2.075 388 R HA -0.097 4.244 4.340 0.002 0.000 0.232 388 R C 2.286 178.576 176.300 -0.018 0.000 1.126 388 R CA 1.066 57.154 56.100 -0.020 0.000 0.963 388 R CB -0.505 29.782 30.300 -0.022 0.000 0.858 388 R HN 0.147 nan 8.270 nan 0.000 0.435 389 V N 1.176 121.079 119.914 -0.019 0.000 2.343 389 V HA -0.260 3.861 4.120 0.002 0.000 0.247 389 V C 2.504 178.589 176.094 -0.014 0.000 1.051 389 V CA 1.803 64.094 62.300 -0.016 0.000 1.036 389 V CB -0.600 31.212 31.823 -0.018 0.000 0.654 389 V HN 0.326 nan 8.190 nan 0.000 0.451 390 R N 0.346 120.836 120.500 -0.015 0.000 2.083 390 R HA -0.207 4.134 4.340 0.002 0.000 0.237 390 R C 2.323 178.616 176.300 -0.011 0.000 1.137 390 R CA 1.914 58.006 56.100 -0.013 0.000 0.951 390 R CB -0.498 29.793 30.300 -0.014 0.000 0.851 390 R HN 0.475 nan 8.270 nan 0.000 0.434 391 A N 1.111 123.924 122.820 -0.011 0.000 1.877 391 A HA -0.148 4.173 4.320 0.002 0.000 0.216 391 A C 2.266 179.845 177.584 -0.008 0.000 1.186 391 A CA 1.371 53.402 52.037 -0.009 0.000 0.620 391 A CB -0.612 18.382 19.000 -0.010 0.000 0.822 391 A HN 0.363 nan 8.150 nan 0.000 0.443 392 L N -0.623 120.595 121.223 -0.009 0.000 2.042 392 L HA -0.177 4.164 4.340 0.002 0.000 0.210 392 L C 2.527 179.393 176.870 -0.007 0.000 1.076 392 L CA 1.137 55.972 54.840 -0.008 0.000 0.749 392 L CB -0.494 41.559 42.059 -0.009 0.000 0.893 392 L HN 0.250 nan 8.230 nan 0.000 0.432 393 V N -0.670 119.239 119.914 -0.008 0.000 2.407 393 V HA -0.253 3.868 4.120 0.002 0.000 0.248 393 V C 2.380 178.470 176.094 -0.006 0.000 1.055 393 V CA 1.576 63.872 62.300 -0.007 0.000 1.049 393 V CB -0.379 31.440 31.823 -0.008 0.000 0.662 393 V HN 0.365 nan 8.190 nan 0.000 0.455 394 E N 0.225 120.422 120.200 -0.006 0.000 2.333 394 E HA -0.106 4.246 4.350 0.002 0.000 0.198 394 E C 1.054 177.651 176.600 -0.004 0.000 1.007 394 E CA 0.061 56.458 56.400 -0.005 0.000 0.845 394 E CB -0.357 29.340 29.700 -0.005 0.000 0.766 394 E HN 0.762 nan 8.360 nan 0.000 0.507 395 R N 0.000 120.497 120.500 -0.005 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 395 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535