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 1kh3_1_B 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 5.076 125.470 120.400 -0.010 0.000 2.270 2 K HA 0.788 5.109 4.320 0.002 0.000 0.255 2 K C -1.367 175.210 176.600 -0.038 0.000 0.936 2 K CA -0.645 55.630 56.287 -0.019 0.000 0.809 2 K CB 2.363 34.853 32.500 -0.017 0.000 1.131 2 K HN 0.599 nan 8.250 nan 0.000 0.427 3 I N 2.494 123.038 120.570 -0.044 0.000 2.447 3 I HA 0.214 4.385 4.170 0.002 0.000 0.287 3 I C -0.629 175.463 176.117 -0.043 0.000 1.023 3 I CA -1.229 60.031 61.300 -0.067 0.000 1.083 3 I CB 2.108 40.047 38.000 -0.102 0.000 1.245 3 I HN 0.191 nan 8.210 nan 0.000 0.434 4 V N 6.691 126.579 119.914 -0.043 0.000 2.368 4 V HA 0.241 4.362 4.120 0.002 0.000 0.266 4 V C -0.123 175.970 176.094 -0.002 0.000 1.045 4 V CA -0.465 61.825 62.300 -0.015 0.000 0.899 4 V CB 1.263 33.068 31.823 -0.029 0.000 1.006 4 V HN 0.410 nan 8.190 nan 0.000 0.470 5 L N 5.527 126.771 121.223 0.035 0.000 2.282 5 L HA 0.765 5.106 4.340 0.002 0.000 0.288 5 L C 0.634 177.576 176.870 0.119 0.000 1.033 5 L CA -0.179 54.695 54.840 0.057 0.000 0.807 5 L CB 1.246 43.350 42.059 0.076 0.000 1.209 5 L HN 0.681 nan 8.230 nan 0.000 0.423 6 A N 5.153 128.010 122.820 0.063 0.000 2.475 6 A HA 0.175 4.496 4.320 0.002 0.000 0.293 6 A C -1.035 176.599 177.584 0.084 0.000 1.252 6 A CA -0.048 52.015 52.037 0.044 0.000 0.920 6 A CB -0.968 17.931 19.000 -0.167 0.000 1.125 6 A HN 0.672 nan 8.150 nan 0.000 0.528 7 Y N 3.347 123.616 120.300 -0.051 0.000 2.353 7 Y HA 0.338 4.889 4.550 0.001 0.000 0.340 7 Y C 1.260 177.105 175.900 -0.092 0.000 0.972 7 Y CA -0.255 57.817 58.100 -0.046 0.000 1.157 7 Y CB 1.376 39.821 38.460 -0.025 0.000 1.157 7 Y HN 0.659 nan 8.280 nan 0.000 0.495 8 S N 2.172 117.603 115.700 -0.447 0.000 2.486 8 S HA 0.266 4.737 4.470 0.002 0.000 0.220 8 S C 1.534 175.815 174.600 -0.531 0.000 1.011 8 S CA 0.417 58.386 58.200 -0.385 0.000 0.921 8 S CB 0.233 63.299 63.200 -0.223 0.000 0.785 8 S HN 1.395 nan 8.310 nan 0.000 0.517 9 G N 0.658 108.836 108.800 -1.037 0.000 2.218 9 G HA2 -0.070 3.891 3.960 0.002 0.000 0.216 9 G HA3 -0.070 3.891 3.960 0.002 0.000 0.216 9 G C 0.477 175.166 174.900 -0.352 0.000 0.994 9 G CA -0.153 44.510 45.100 -0.728 0.000 0.637 9 G HN 0.948 nan 8.290 nan 0.000 0.505 10 G N -0.427 108.202 108.800 -0.284 0.000 2.516 10 G HA2 0.533 4.494 3.960 0.002 0.000 0.276 10 G HA3 0.533 4.494 3.960 0.002 0.000 0.276 10 G C 1.234 176.105 174.900 -0.050 0.000 1.390 10 G CA 0.255 45.283 45.100 -0.119 0.000 1.050 10 G HN 0.881 nan 8.290 nan 0.000 0.519 11 L N -0.703 120.518 121.223 -0.003 0.000 2.027 11 L HA -0.001 4.340 4.340 0.002 0.000 0.206 11 L C 2.286 179.190 176.870 0.058 0.000 1.074 11 L CA 2.327 57.183 54.840 0.028 0.000 0.745 11 L CB -0.644 41.422 42.059 0.012 0.000 0.898 11 L HN 0.492 nan 8.230 nan 0.000 0.433 12 D N -0.730 119.721 120.400 0.086 0.000 2.092 12 D HA -0.199 4.442 4.640 0.002 0.000 0.193 12 D C 2.210 178.610 176.300 0.167 0.000 0.994 12 D CA 2.183 56.279 54.000 0.159 0.000 0.828 12 D CB -0.486 40.495 40.800 0.301 0.000 0.963 12 D HN 0.567 nan 8.370 nan 0.000 0.450 13 T N -2.490 112.138 114.554 0.124 0.000 2.995 13 T HA 0.011 4.362 4.350 0.002 0.000 0.269 13 T C 2.037 176.954 174.700 0.361 0.000 1.091 13 T CA 0.945 63.156 62.100 0.184 0.000 1.128 13 T CB -0.109 68.784 68.868 0.043 0.000 0.891 13 T HN -0.112 nan 8.240 nan 0.000 0.492 14 S N 1.212 117.101 115.700 0.316 0.000 2.371 14 S HA 0.195 4.666 4.470 0.002 0.000 0.224 14 S C 1.916 176.668 174.600 0.253 0.000 1.029 14 S CA 0.637 59.053 58.200 0.359 0.000 0.978 14 S CB -0.372 62.978 63.200 0.250 0.000 0.833 14 S HN 0.459 nan 8.310 nan 0.000 0.466 15 I N 1.404 122.102 120.570 0.214 0.000 2.226 15 I HA -0.180 3.990 4.170 0.002 0.000 0.245 15 I C 1.986 178.310 176.117 0.345 0.000 1.100 15 I CA 1.215 62.663 61.300 0.248 0.000 1.374 15 I CB -0.310 37.726 38.000 0.060 0.000 1.057 15 I HN 0.257 nan 8.210 nan 0.000 0.413 16 I N 0.302 121.062 120.570 0.316 0.000 2.286 16 I HA -0.316 3.855 4.170 0.002 0.000 0.248 16 I C 2.540 178.870 176.117 0.355 0.000 1.115 16 I CA 1.298 62.809 61.300 0.352 0.000 1.392 16 I CB -0.203 37.913 38.000 0.193 0.000 1.065 16 I HN 0.276 nan 8.210 nan 0.000 0.418 17 L N 0.734 122.119 121.223 0.271 0.000 2.012 17 L HA -0.248 4.093 4.340 0.002 0.000 0.210 17 L C 2.695 179.679 176.870 0.190 0.000 1.073 17 L CA 1.647 56.594 54.840 0.178 0.000 0.748 17 L CB -0.297 41.806 42.059 0.074 0.000 0.891 17 L HN 0.131 nan 8.230 nan 0.000 0.431 18 K N -0.825 119.704 120.400 0.216 0.000 2.057 18 K HA -0.254 4.067 4.320 0.002 0.000 0.207 18 K C 1.769 178.533 176.600 0.274 0.000 1.049 18 K CA 1.820 58.222 56.287 0.191 0.000 0.931 18 K CB -0.708 31.842 32.500 0.083 0.000 0.714 18 K HN 0.503 nan 8.250 nan 0.000 0.440 19 W N 2.001 123.428 121.300 0.211 0.000 2.358 19 W HA -0.149 4.511 4.660 0.001 0.000 0.303 19 W C 1.757 178.381 176.519 0.174 0.000 1.208 19 W CA 1.255 58.718 57.345 0.196 0.000 1.274 19 W CB -0.259 29.321 29.460 0.200 0.000 1.138 19 W HN -0.057 nan 8.180 nan 0.000 0.515 20 L N 0.532 121.963 121.223 0.347 0.000 2.056 20 L HA -0.234 4.107 4.340 0.002 0.000 0.207 20 L C 2.668 179.580 176.870 0.070 0.000 1.078 20 L CA 1.485 56.445 54.840 0.200 0.000 0.749 20 L CB -0.891 41.290 42.059 0.202 0.000 0.901 20 L HN -0.106 nan 8.230 nan 0.000 0.433 21 K N 0.046 120.486 120.400 0.067 0.000 2.009 21 K HA -0.269 4.052 4.320 0.002 0.000 0.210 21 K C 2.011 178.605 176.600 -0.010 0.000 1.049 21 K CA 1.902 58.211 56.287 0.036 0.000 0.929 21 K CB -0.234 32.295 32.500 0.047 0.000 0.714 21 K HN 0.352 nan 8.250 nan 0.000 0.440 22 E N 0.341 120.517 120.200 -0.039 0.000 2.107 22 E HA -0.105 4.246 4.350 0.002 0.000 0.191 22 E C 1.645 178.112 176.600 -0.221 0.000 0.982 22 E CA 1.155 57.502 56.400 -0.088 0.000 0.809 22 E CB 0.202 29.883 29.700 -0.031 0.000 0.756 22 E HN 0.166 nan 8.360 nan 0.000 0.459 23 T N -0.452 113.854 114.554 -0.414 0.000 2.812 23 T HA -0.110 4.240 4.350 0.002 0.000 0.264 23 T C 0.767 175.129 174.700 -0.563 0.000 1.042 23 T CA 1.121 62.829 62.100 -0.653 0.000 1.140 23 T CB -0.200 67.869 68.868 -1.331 0.000 0.870 23 T HN 0.272 nan 8.240 nan 0.000 0.445 24 Y N 0.597 120.729 120.300 -0.280 0.000 2.458 24 Y HA 0.378 4.929 4.550 0.002 0.000 0.256 24 Y C 0.609 176.446 175.900 -0.105 0.000 1.159 24 Y CA -0.714 57.290 58.100 -0.160 0.000 1.261 24 Y CB -0.034 38.355 38.460 -0.118 0.000 1.119 24 Y HN 0.002 nan 8.280 nan 0.000 0.524 25 R N -0.096 120.397 120.500 -0.012 0.000 3.251 25 R HA -0.157 4.184 4.340 0.002 0.000 0.249 25 R C -0.269 176.045 176.300 0.024 0.000 0.949 25 R CA 0.508 56.602 56.100 -0.010 0.000 0.645 25 R CB -1.890 28.392 30.300 -0.030 0.000 1.065 25 R HN 0.266 nan 8.270 nan 0.000 0.452 26 A N 0.717 123.561 122.820 0.040 0.000 2.486 26 A HA 0.622 4.943 4.320 0.002 0.000 0.289 26 A C -0.378 177.217 177.584 0.018 0.000 1.176 26 A CA -0.908 51.148 52.037 0.033 0.000 0.757 26 A CB 1.170 20.196 19.000 0.044 0.000 1.337 26 A HN 0.350 nan 8.150 nan 0.000 0.423 27 E N 0.238 120.442 120.200 0.007 0.000 2.204 27 E HA 0.598 4.948 4.350 0.002 0.000 0.276 27 E C -1.289 175.308 176.600 -0.005 0.000 0.974 27 E CA -0.743 55.658 56.400 0.001 0.000 0.815 27 E CB 1.693 31.391 29.700 -0.003 0.000 1.119 27 E HN 0.206 nan 8.360 nan 0.000 0.393 28 V N 3.992 123.901 119.914 -0.008 0.000 2.435 28 V HA 0.275 4.395 4.120 0.002 0.000 0.290 28 V C -0.310 175.769 176.094 -0.026 0.000 1.030 28 V CA -0.750 61.541 62.300 -0.015 0.000 0.881 28 V CB 1.070 32.887 31.823 -0.009 0.000 0.983 28 V HN 0.630 nan 8.190 nan 0.000 0.445 29 I N 4.470 125.030 120.570 -0.017 0.000 2.312 29 I HA 0.567 4.738 4.170 0.002 0.000 0.290 29 I C 0.622 176.746 176.117 0.012 0.000 1.008 29 I CA 0.164 61.461 61.300 -0.006 0.000 1.226 29 I CB 1.519 39.521 38.000 0.003 0.000 1.371 29 I HN 0.689 nan 8.210 nan 0.000 0.468 30 A N 6.686 129.499 122.820 -0.012 0.000 2.331 30 A HA 0.619 4.940 4.320 0.002 0.000 0.283 30 A C -0.923 176.752 177.584 0.152 0.000 1.142 30 A CA -0.173 51.866 52.037 0.004 0.000 0.812 30 A CB 0.239 19.104 19.000 -0.225 0.000 1.074 30 A HN 0.541 nan 8.150 nan 0.000 0.497 31 F N 2.181 122.156 119.950 0.043 0.000 2.507 31 F HA 0.587 5.115 4.527 0.002 0.000 0.328 31 F C -0.393 175.442 175.800 0.058 0.000 1.136 31 F CA -0.287 57.733 58.000 0.034 0.000 0.930 31 F CB 2.001 41.006 39.000 0.008 0.000 1.166 31 F HN 0.415 nan 8.300 nan 0.000 0.436 32 T N 5.875 120.024 114.554 -0.676 0.000 2.786 32 T HA 0.766 5.117 4.350 0.002 0.000 0.283 32 T C -0.560 173.575 174.700 -0.943 0.000 0.992 32 T CA -0.504 61.218 62.100 -0.629 0.000 0.954 32 T CB 1.216 69.952 68.868 -0.219 0.000 0.934 32 T HN 0.780 nan 8.240 nan 0.000 0.440 33 A N 2.486 124.783 122.820 -0.870 0.000 2.305 33 A HA 0.605 4.926 4.320 0.002 0.000 0.322 33 A C -0.260 177.121 177.584 -0.338 0.000 1.187 33 A CA -0.699 50.973 52.037 -0.609 0.000 0.825 33 A CB 0.612 19.331 19.000 -0.469 0.000 1.164 33 A HN 0.705 nan 8.150 nan 0.000 0.498 34 D N 2.747 123.004 120.400 -0.238 0.000 2.380 34 D HA 0.328 4.969 4.640 0.002 0.000 0.230 34 D C 0.329 176.525 176.300 -0.174 0.000 1.154 34 D CA -0.184 53.714 54.000 -0.171 0.000 0.859 34 D CB 0.367 41.102 40.800 -0.108 0.000 1.045 34 D HN 0.474 nan 8.370 nan 0.000 0.495 35 I N 0.564 121.000 120.570 -0.223 0.000 3.762 35 I HA 0.465 4.636 4.170 0.002 0.000 0.333 35 I C 0.936 176.938 176.117 -0.191 0.000 1.566 35 I CA -0.731 60.387 61.300 -0.303 0.000 1.129 35 I CB 0.381 38.010 38.000 -0.618 0.000 1.218 35 I HN 0.410 nan 8.210 nan 0.000 0.456 36 G N 2.236 110.979 108.800 -0.096 0.000 2.171 36 G HA2 -0.269 3.692 3.960 0.002 0.000 0.238 36 G HA3 -0.269 3.692 3.960 0.002 0.000 0.238 36 G C 0.331 175.210 174.900 -0.036 0.000 1.039 36 G CA 0.445 45.526 45.100 -0.032 0.000 0.759 36 G HN 0.578 nan 8.290 nan 0.000 0.501 37 Q N -0.370 119.387 119.800 -0.071 0.000 2.472 37 Q HA 0.422 4.763 4.340 0.002 0.000 0.208 37 Q C 1.969 177.946 176.000 -0.037 0.000 0.958 37 Q CA 1.196 56.962 55.803 -0.061 0.000 0.932 37 Q CB 0.236 28.919 28.738 -0.092 0.000 1.007 37 Q HN 1.776 nan 8.270 nan 0.000 0.508 38 G N 0.132 108.914 108.800 -0.030 0.000 2.182 38 G HA2 -0.276 3.685 3.960 0.002 0.000 0.248 38 G HA3 -0.276 3.685 3.960 0.002 0.000 0.248 38 G C -0.380 174.505 174.900 -0.025 0.000 1.042 38 G CA 0.181 45.271 45.100 -0.017 0.000 0.775 38 G HN 0.303 nan 8.290 nan 0.000 0.501 39 E N -1.097 119.079 120.200 -0.040 0.000 2.378 39 E HA 0.587 4.938 4.350 0.002 0.000 0.265 39 E C -0.522 176.053 176.600 -0.041 0.000 0.932 39 E CA -0.971 55.403 56.400 -0.042 0.000 0.795 39 E CB 1.125 30.789 29.700 -0.059 0.000 1.296 39 E HN 0.077 nan 8.360 nan 0.000 0.438 40 E N 0.997 121.176 120.200 -0.034 0.000 2.044 40 E HA 0.133 4.484 4.350 0.002 0.000 0.282 40 E C -0.035 176.544 176.600 -0.035 0.000 1.031 40 E CA 0.028 56.411 56.400 -0.028 0.000 0.824 40 E CB 0.688 30.378 29.700 -0.015 0.000 1.076 40 E HN 0.356 nan 8.360 nan 0.000 0.395 41 V N 4.779 124.665 119.914 -0.047 0.000 2.594 41 V HA -0.178 3.942 4.120 0.002 0.000 0.253 41 V C 1.801 177.877 176.094 -0.029 0.000 1.069 41 V CA 1.516 63.780 62.300 -0.060 0.000 1.082 41 V CB -0.336 31.434 31.823 -0.089 0.000 0.680 41 V HN 0.605 nan 8.190 nan 0.000 0.469 42 E N 0.046 120.237 120.200 -0.016 0.000 2.204 42 E HA -0.181 4.170 4.350 0.002 0.000 0.194 42 E C 2.203 178.810 176.600 0.012 0.000 0.989 42 E CA 0.893 57.293 56.400 0.000 0.000 0.824 42 E CB -0.062 29.639 29.700 0.001 0.000 0.756 42 E HN 0.710 nan 8.360 nan 0.000 0.477 43 E N 0.456 120.661 120.200 0.008 0.000 2.107 43 E HA -0.088 4.263 4.350 0.002 0.000 0.191 43 E C 2.005 178.632 176.600 0.045 0.000 0.982 43 E CA 0.841 57.252 56.400 0.019 0.000 0.809 43 E CB -0.016 29.689 29.700 0.008 0.000 0.756 43 E HN 0.161 nan 8.360 nan 0.000 0.459 44 A N 1.654 124.500 122.820 0.044 0.000 1.898 44 A HA -0.175 4.146 4.320 0.002 0.000 0.216 44 A C 2.109 179.813 177.584 0.201 0.000 1.181 44 A CA 1.244 53.351 52.037 0.117 0.000 0.620 44 A CB -0.407 18.609 19.000 0.025 0.000 0.819 44 A HN 0.058 nan 8.150 nan 0.000 0.442 45 R N 0.025 120.584 120.500 0.098 0.000 2.083 45 R HA -0.196 4.145 4.340 0.002 0.000 0.237 45 R C 1.988 178.311 176.300 0.038 0.000 1.137 45 R CA 2.014 58.151 56.100 0.063 0.000 0.951 45 R CB -0.280 30.038 30.300 0.030 0.000 0.851 45 R HN 0.709 nan 8.270 nan 0.000 0.434 46 E N -0.028 120.195 120.200 0.040 0.000 2.107 46 E HA -0.187 4.164 4.350 0.002 0.000 0.191 46 E C 1.952 178.571 176.600 0.032 0.000 0.982 46 E CA 0.882 57.297 56.400 0.026 0.000 0.809 46 E CB -0.034 29.679 29.700 0.023 0.000 0.756 46 E HN 0.285 nan 8.360 nan 0.000 0.459 47 K N 0.983 121.427 120.400 0.073 0.000 2.148 47 K HA -0.094 4.227 4.320 0.002 0.000 0.204 47 K C 2.080 178.713 176.600 0.055 0.000 1.050 47 K CA 0.939 57.282 56.287 0.095 0.000 0.942 47 K CB -0.021 32.575 32.500 0.161 0.000 0.724 47 K HN 0.068 nan 8.250 nan 0.000 0.446 48 A N 1.264 124.065 122.820 -0.031 0.000 1.898 48 A HA -0.100 4.221 4.320 0.002 0.000 0.216 48 A C 2.048 179.521 177.584 -0.186 0.000 1.181 48 A CA 1.076 52.900 52.037 -0.354 0.000 0.620 48 A CB -0.478 18.178 19.000 -0.573 0.000 0.819 48 A HN 0.289 nan 8.150 nan 0.000 0.442 49 L N -1.189 119.979 121.223 -0.092 0.000 2.056 49 L HA -0.160 4.181 4.340 0.002 0.000 0.207 49 L C 2.822 179.672 176.870 -0.033 0.000 1.078 49 L CA 1.367 56.174 54.840 -0.055 0.000 0.749 49 L CB -0.466 41.577 42.059 -0.028 0.000 0.901 49 L HN 0.333 nan 8.230 nan 0.000 0.433 50 R N -0.647 119.844 120.500 -0.016 0.000 2.152 50 R HA -0.101 4.240 4.340 0.002 0.000 0.232 50 R C 1.989 178.292 176.300 0.005 0.000 1.117 50 R CA 1.618 57.719 56.100 0.001 0.000 0.981 50 R CB -0.340 29.970 30.300 0.016 0.000 0.870 50 R HN 0.335 nan 8.270 nan 0.000 0.451 51 T N -1.298 113.252 114.554 -0.007 0.000 3.113 51 T HA 0.101 4.452 4.350 0.002 0.000 0.256 51 T C 1.109 175.809 174.700 0.000 0.000 1.131 51 T CA 0.979 63.085 62.100 0.010 0.000 1.074 51 T CB 0.663 69.538 68.868 0.011 0.000 0.944 51 T HN 0.564 nan 8.240 nan 0.000 0.516 52 G N 0.976 109.762 108.800 -0.023 0.000 2.183 52 G HA2 0.043 4.004 3.960 0.002 0.000 0.168 52 G HA3 0.043 4.004 3.960 0.002 0.000 0.168 52 G C 0.204 175.083 174.900 -0.034 0.000 1.008 52 G CA -0.351 44.740 45.100 -0.015 0.000 0.677 52 G HN 0.785 nan 8.290 nan 0.000 0.498 53 A N 0.814 123.589 122.820 -0.075 0.000 2.462 53 A HA 0.656 4.977 4.320 0.002 0.000 0.243 53 A C 1.751 179.307 177.584 -0.047 0.000 1.076 53 A CA 1.226 53.215 52.037 -0.081 0.000 0.773 53 A CB 0.439 19.353 19.000 -0.144 0.000 1.010 53 A HN 1.634 nan 8.150 nan 0.000 0.493 54 S N 1.076 116.757 115.700 -0.032 0.000 2.461 54 S HA 0.072 4.543 4.470 0.002 0.000 0.228 54 S C 0.581 175.171 174.600 -0.017 0.000 1.005 54 S CA 1.130 59.319 58.200 -0.019 0.000 0.942 54 S CB -0.128 63.064 63.200 -0.012 0.000 0.776 54 S HN 0.791 nan 8.310 nan 0.000 0.514 55 K N -0.189 120.199 120.400 -0.021 0.000 2.557 55 K HA 0.598 4.919 4.320 0.002 0.000 0.261 55 K C -2.250 174.343 176.600 -0.012 0.000 0.932 55 K CA -0.427 55.854 56.287 -0.010 0.000 0.829 55 K CB 1.878 34.379 32.500 0.001 0.000 1.358 55 K HN 0.149 nan 8.250 nan 0.000 0.430 56 A N 5.124 127.943 122.820 -0.001 0.000 2.357 56 A HA 0.619 4.940 4.320 0.002 0.000 0.295 56 A C -1.027 176.589 177.584 0.052 0.000 1.121 56 A CA -0.732 51.309 52.037 0.007 0.000 0.742 56 A CB 0.434 19.416 19.000 -0.030 0.000 1.181 56 A HN 0.625 nan 8.150 nan 0.000 0.454 57 I N 1.792 122.430 120.570 0.114 0.000 2.412 57 I HA 0.658 4.829 4.170 0.002 0.000 0.296 57 I C 0.410 176.626 176.117 0.164 0.000 0.987 57 I CA -0.456 60.947 61.300 0.172 0.000 1.180 57 I CB 2.123 40.281 38.000 0.264 0.000 1.340 57 I HN 0.713 nan 8.210 nan 0.000 0.455 58 A N 7.596 130.478 122.820 0.104 0.000 2.375 58 A HA 0.821 5.142 4.320 0.002 0.000 0.295 58 A C -1.129 176.476 177.584 0.035 0.000 1.066 58 A CA -0.387 51.647 52.037 -0.004 0.000 0.722 58 A CB 1.010 19.996 19.000 -0.023 0.000 1.206 58 A HN 0.646 nan 8.150 nan 0.000 0.435 59 L N 1.470 122.699 121.223 0.010 0.000 2.381 59 L HA 0.461 4.802 4.340 0.002 0.000 0.268 59 L C -0.836 176.011 176.870 -0.038 0.000 0.997 59 L CA -0.965 53.900 54.840 0.041 0.000 0.818 59 L CB 2.292 44.436 42.059 0.142 0.000 1.310 59 L HN 0.742 nan 8.230 nan 0.000 0.416 60 D N 3.094 123.486 120.400 -0.013 0.000 2.393 60 D HA 0.248 4.889 4.640 0.002 0.000 0.232 60 D C 0.152 176.445 176.300 -0.012 0.000 1.192 60 D CA 0.006 53.992 54.000 -0.023 0.000 0.882 60 D CB 0.774 41.572 40.800 -0.002 0.000 1.038 60 D HN 0.383 nan 8.370 nan 0.000 0.499 61 L N 3.321 124.519 121.223 -0.043 0.000 2.818 61 L HA 0.211 4.552 4.340 0.002 0.000 0.243 61 L C 1.818 178.715 176.870 0.044 0.000 1.185 61 L CA -0.345 54.488 54.840 -0.012 0.000 0.988 61 L CB 0.105 42.109 42.059 -0.092 0.000 1.292 61 L HN 0.151 nan 8.230 nan 0.000 0.519 62 K N 0.682 121.105 120.400 0.038 0.000 2.009 62 K HA -0.169 4.152 4.320 0.002 0.000 0.210 62 K C 2.041 178.704 176.600 0.106 0.000 1.049 62 K CA 1.415 57.756 56.287 0.090 0.000 0.929 62 K CB 0.073 32.603 32.500 0.051 0.000 0.714 62 K HN 0.160 nan 8.250 nan 0.000 0.440 63 E N 0.422 120.659 120.200 0.062 0.000 2.077 63 E HA -0.231 4.120 4.350 0.002 0.000 0.193 63 E C 2.046 178.681 176.600 0.058 0.000 0.989 63 E CA 1.084 57.502 56.400 0.030 0.000 0.800 63 E CB -0.071 29.649 29.700 0.034 0.000 0.746 63 E HN 0.436 nan 8.360 nan 0.000 0.452 64 E N -0.145 120.138 120.200 0.139 0.000 2.106 64 E HA -0.172 4.179 4.350 0.002 0.000 0.192 64 E C 1.987 178.793 176.600 0.344 0.000 0.984 64 E CA 0.488 57.031 56.400 0.237 0.000 0.806 64 E CB -0.168 29.715 29.700 0.305 0.000 0.750 64 E HN 0.112 nan 8.360 nan 0.000 0.458 65 F N 1.141 121.133 119.950 0.070 0.000 2.069 65 F HA -0.225 4.303 4.527 0.001 0.000 0.298 65 F C 1.964 177.781 175.800 0.029 0.000 1.113 65 F CA 1.476 59.472 58.000 -0.006 0.000 1.214 65 F CB -0.664 38.259 39.000 -0.128 0.000 0.978 65 F HN -0.106 nan 8.300 nan 0.000 0.474 66 V N 0.971 120.712 119.914 -0.288 0.000 2.323 66 V HA -0.198 3.923 4.120 0.002 0.000 0.244 66 V C 2.632 178.322 176.094 -0.673 0.000 1.041 66 V CA 2.073 64.002 62.300 -0.619 0.000 1.025 66 V CB -0.817 30.646 31.823 -0.600 0.000 0.656 66 V HN 0.304 nan 8.190 nan 0.000 0.451 67 R N 0.204 120.456 120.500 -0.414 0.000 2.066 67 R HA -0.165 4.176 4.340 0.002 0.000 0.232 67 R C 1.692 177.975 176.300 -0.028 0.000 1.131 67 R CA 2.056 58.007 56.100 -0.248 0.000 0.955 67 R CB -0.175 30.083 30.300 -0.069 0.000 0.851 67 R HN 0.478 nan 8.270 nan 0.000 0.432 68 D N -1.416 119.016 120.400 0.055 0.000 2.367 68 D HA 0.028 4.669 4.640 0.002 0.000 0.207 68 D C 0.737 176.865 176.300 -0.287 0.000 1.034 68 D CA 0.638 54.615 54.000 -0.038 0.000 0.861 68 D CB 0.363 41.141 40.800 -0.036 0.000 0.943 68 D HN 0.208 nan 8.370 nan 0.000 0.515 69 F N -0.737 119.183 119.950 -0.051 0.000 2.495 69 F HA 0.078 4.606 4.527 0.002 0.000 0.272 69 F C 2.182 177.810 175.800 -0.287 0.000 0.919 69 F CA -0.048 57.817 58.000 -0.225 0.000 1.178 69 F CB -0.474 38.320 39.000 -0.344 0.000 1.030 69 F HN -0.262 nan 8.300 nan 0.000 0.777 70 V N 0.564 120.339 119.914 -0.231 0.000 2.270 70 V HA -0.251 3.870 4.120 0.002 0.000 0.245 70 V C 2.273 178.418 176.094 0.086 0.000 1.043 70 V CA 1.694 63.849 62.300 -0.241 0.000 1.014 70 V CB -0.628 30.893 31.823 -0.503 0.000 0.645 70 V HN 0.152 nan 8.190 nan 0.000 0.447 71 F N 0.242 120.145 119.950 -0.078 0.000 2.095 71 F HA -0.047 4.481 4.527 0.001 0.000 0.298 71 F C 0.231 176.047 175.800 0.027 0.000 1.104 71 F CA 1.072 59.059 58.000 -0.022 0.000 1.232 71 F CB -2.642 36.351 39.000 -0.013 0.000 0.987 71 F HN 0.275 nan 8.300 nan 0.000 0.475 72 P HA -0.223 nan 4.420 nan 0.000 0.215 72 P C 2.203 179.656 177.300 0.255 0.000 1.153 72 P CA 1.689 64.944 63.100 0.259 0.000 0.853 72 P CB -0.210 31.700 31.700 0.350 0.000 0.788 73 M N -1.580 118.222 119.600 0.336 0.000 2.086 73 M HA -0.179 4.302 4.480 0.002 0.000 0.261 73 M C 1.955 178.282 176.300 0.045 0.000 1.067 73 M CA 2.092 57.590 55.300 0.330 0.000 1.116 73 M CB -0.456 32.294 32.600 0.250 0.000 1.348 73 M HN -0.153 nan 8.290 nan 0.000 0.407 74 M N -0.833 118.795 119.600 0.047 0.000 2.159 74 M HA -0.195 4.286 4.480 0.002 0.000 0.263 74 M C 2.207 178.442 176.300 -0.107 0.000 1.063 74 M CA 1.529 56.824 55.300 -0.008 0.000 1.110 74 M CB -0.578 32.055 32.600 0.055 0.000 1.374 74 M HN 0.286 nan 8.290 nan 0.000 0.411 75 R N 0.307 120.751 120.500 -0.094 0.000 2.200 75 R HA -0.115 4.226 4.340 0.002 0.000 0.234 75 R C 1.797 177.916 176.300 -0.301 0.000 1.127 75 R CA 1.404 57.423 56.100 -0.136 0.000 0.989 75 R CB -0.119 30.148 30.300 -0.054 0.000 0.869 75 R HN 0.384 nan 8.270 nan 0.000 0.459 76 A N -0.673 121.820 122.820 -0.546 0.000 2.275 76 A HA 0.222 4.543 4.320 0.002 0.000 0.212 76 A C 1.156 178.212 177.584 -0.879 0.000 1.201 76 A CA 0.585 51.871 52.037 -1.252 0.000 0.843 76 A CB 0.155 17.851 19.000 -2.173 0.000 0.873 76 A HN 0.415 nan 8.150 nan 0.000 0.492 77 G N -0.744 107.800 108.800 -0.427 0.000 2.273 77 G HA2 0.048 4.009 3.960 0.002 0.000 0.280 77 G HA3 0.048 4.009 3.960 0.002 0.000 0.280 77 G C 0.384 175.223 174.900 -0.101 0.000 1.047 77 G CA 0.405 45.379 45.100 -0.210 0.000 0.869 77 G HN 1.597 nan 8.290 nan 0.000 0.502 78 A N -0.536 122.210 122.820 -0.124 0.000 2.491 78 A HA 0.606 4.927 4.320 0.002 0.000 0.261 78 A C 0.359 177.956 177.584 0.022 0.000 1.101 78 A CA 0.555 52.595 52.037 0.006 0.000 0.772 78 A CB 0.798 19.902 19.000 0.173 0.000 1.043 78 A HN 1.326 nan 8.150 nan 0.000 0.501 79 V N 3.833 123.758 119.914 0.018 0.000 2.612 79 V HA 0.198 4.319 4.120 0.002 0.000 0.301 79 V C -1.077 175.030 176.094 0.022 0.000 1.059 79 V CA -0.539 61.740 62.300 -0.034 0.000 0.886 79 V CB 1.506 33.254 31.823 -0.124 0.000 1.007 79 V HN 0.799 nan 8.190 nan 0.000 0.426 80 Y N 3.678 123.918 120.300 -0.099 0.000 2.336 80 Y HA 0.356 4.907 4.550 0.002 0.000 0.335 80 Y C 1.108 176.959 175.900 -0.083 0.000 1.046 80 Y CA -0.484 57.553 58.100 -0.104 0.000 1.198 80 Y CB 0.543 38.934 38.460 -0.116 0.000 1.182 80 Y HN 0.880 nan 8.280 nan 0.000 0.502 81 E N 4.318 124.148 120.200 -0.616 0.000 2.199 81 E HA -0.313 4.038 4.350 0.002 0.000 0.208 81 E C 1.178 177.632 176.600 -0.243 0.000 1.310 81 E CA 0.672 56.779 56.400 -0.488 0.000 0.709 81 E CB -1.468 27.840 29.700 -0.654 0.000 1.127 81 E HN 1.197 nan 8.360 nan 0.000 0.354 82 G N -1.097 107.530 108.800 -0.289 0.000 2.377 82 G HA2 -0.419 3.542 3.960 0.002 0.000 0.250 82 G HA3 -0.419 3.542 3.960 0.002 0.000 0.250 82 G C 0.550 175.033 174.900 -0.696 0.000 1.039 82 G CA 0.973 45.756 45.100 -0.528 0.000 0.625 82 G HN 0.456 nan 8.290 nan 0.000 0.526 83 Y N -2.401 117.865 120.300 -0.056 0.000 2.460 83 Y HA 0.404 4.955 4.550 0.002 0.000 0.276 83 Y C 0.798 176.713 175.900 0.026 0.000 1.119 83 Y CA -0.569 57.511 58.100 -0.033 0.000 1.181 83 Y CB 0.201 38.666 38.460 0.009 0.000 1.304 83 Y HN 0.192 nan 8.280 nan 0.000 0.536 84 Y N 3.237 123.561 120.300 0.039 0.000 2.605 84 Y HA 0.155 4.706 4.550 0.002 0.000 0.336 84 Y C 0.674 176.542 175.900 -0.053 0.000 1.111 84 Y CA -0.810 57.241 58.100 -0.082 0.000 1.422 84 Y CB 0.346 38.742 38.460 -0.105 0.000 1.193 84 Y HN 0.148 nan 8.280 nan 0.000 0.526 85 L N 7.243 128.354 121.223 -0.186 0.000 2.645 85 L HA -0.004 4.337 4.340 0.002 0.000 0.235 85 L C 0.684 177.221 176.870 -0.555 0.000 1.150 85 L CA 0.137 54.812 54.840 -0.275 0.000 0.911 85 L CB -0.452 41.553 42.059 -0.090 0.000 1.077 85 L HN 0.795 nan 8.230 nan 0.000 0.438 86 L N -0.530 119.847 121.223 -1.411 0.000 3.717 86 L HA -0.267 4.073 4.340 0.002 0.000 0.411 86 L C 1.758 178.226 176.870 -0.670 0.000 1.233 86 L CA 0.105 54.170 54.840 -1.290 0.000 0.917 86 L CB -2.022 39.707 42.059 -0.550 0.000 1.902 86 L HN 0.412 nan 8.230 nan 0.000 0.894 87 G N -0.716 107.720 108.800 -0.608 0.000 2.476 87 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 87 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 87 G C 1.259 175.832 174.900 -0.544 0.000 1.164 87 G CA 1.602 46.176 45.100 -0.876 0.000 0.768 87 G HN 0.430 nan 8.290 nan 0.000 0.560 88 T N 0.963 115.440 114.554 -0.128 0.000 2.851 88 T HA -0.020 4.331 4.350 0.002 0.000 0.262 88 T C 2.884 177.533 174.700 -0.084 0.000 1.043 88 T CA 1.251 63.361 62.100 0.017 0.000 1.140 88 T CB -0.257 68.733 68.868 0.204 0.000 0.872 88 T HN 0.278 nan 8.240 nan 0.000 0.446 89 S N 2.365 118.022 115.700 -0.072 0.000 2.368 89 S HA -0.173 4.298 4.470 0.002 0.000 0.226 89 S C 1.959 176.436 174.600 -0.206 0.000 1.044 89 S CA 1.751 59.852 58.200 -0.166 0.000 1.062 89 S CB -0.548 62.558 63.200 -0.157 0.000 0.931 89 S HN 0.625 nan 8.310 nan 0.000 0.440 90 I N 0.887 121.334 120.570 -0.205 0.000 3.291 90 I HA 0.242 4.413 4.170 0.002 0.000 0.279 90 I C 1.927 177.973 176.117 -0.119 0.000 1.294 90 I CA 0.221 61.366 61.300 -0.258 0.000 1.428 90 I CB -0.974 36.851 38.000 -0.292 0.000 1.070 90 I HN 0.171 nan 8.210 nan 0.000 0.478 91 A N 0.961 123.742 122.820 -0.064 0.000 1.984 91 A HA 0.074 4.395 4.320 0.002 0.000 0.214 91 A C 2.263 179.684 177.584 -0.271 0.000 1.173 91 A CA 0.313 52.212 52.037 -0.230 0.000 0.673 91 A CB -0.217 18.504 19.000 -0.464 0.000 0.830 91 A HN 0.188 nan 8.150 nan 0.000 0.453 92 R N 0.220 120.588 120.500 -0.220 0.000 2.083 92 R HA -0.092 4.249 4.340 0.002 0.000 0.237 92 R C -0.608 175.712 176.300 0.033 0.000 1.137 92 R CA 1.639 57.646 56.100 -0.156 0.000 0.951 92 R CB -2.386 27.618 30.300 -0.495 0.000 0.851 92 R HN 0.367 nan 8.270 nan 0.000 0.434 93 P HA -0.147 nan 4.420 nan 0.000 0.215 93 P C 1.588 179.035 177.300 0.246 0.000 1.153 93 P CA 0.773 63.995 63.100 0.204 0.000 0.853 93 P CB -0.113 31.660 31.700 0.122 0.000 0.788 94 L N -0.591 120.493 121.223 -0.232 0.000 2.046 94 L HA -0.150 4.191 4.340 0.002 0.000 0.208 94 L C 1.903 178.819 176.870 0.077 0.000 1.077 94 L CA 2.232 56.842 54.840 -0.383 0.000 0.747 94 L CB -1.256 40.184 42.059 -1.031 0.000 0.896 94 L HN -0.083 nan 8.230 nan 0.000 0.432 95 I N 0.913 121.533 120.570 0.083 0.000 2.142 95 I HA -0.240 3.931 4.170 0.002 0.000 0.240 95 I C 2.956 179.205 176.117 0.220 0.000 1.078 95 I CA 1.545 62.972 61.300 0.212 0.000 1.343 95 I CB -1.841 36.291 38.000 0.221 0.000 1.046 95 I HN 0.260 nan 8.210 nan 0.000 0.405 96 A N 0.863 123.810 122.820 0.212 0.000 1.978 96 A HA -0.261 4.060 4.320 0.002 0.000 0.220 96 A C 2.450 180.088 177.584 0.090 0.000 1.170 96 A CA 2.023 54.138 52.037 0.131 0.000 0.636 96 A CB -0.652 18.485 19.000 0.228 0.000 0.810 96 A HN 0.490 nan 8.150 nan 0.000 0.448 97 K N -1.103 119.391 120.400 0.157 0.000 2.063 97 K HA -0.253 4.068 4.320 0.002 0.000 0.208 97 K C 1.822 178.357 176.600 -0.108 0.000 1.048 97 K CA 1.982 58.294 56.287 0.040 0.000 0.928 97 K CB -0.343 32.268 32.500 0.185 0.000 0.713 97 K HN 0.604 nan 8.250 nan 0.000 0.442 98 H N 0.355 119.375 119.070 -0.083 0.000 2.428 98 H HA 0.017 4.574 4.556 0.002 0.000 0.296 98 H C 1.901 176.975 175.328 -0.423 0.000 1.062 98 H CA 1.578 57.440 56.048 -0.310 0.000 1.350 98 H CB 0.034 29.480 29.762 -0.527 0.000 1.403 98 H HN 0.101 nan 8.280 nan 0.000 0.533 99 L N -0.510 120.606 121.223 -0.179 0.000 2.012 99 L HA -0.182 4.159 4.340 0.002 0.000 0.210 99 L C 2.195 178.983 176.870 -0.137 0.000 1.073 99 L CA 0.984 55.731 54.840 -0.154 0.000 0.748 99 L CB -0.474 41.542 42.059 -0.072 0.000 0.891 99 L HN 0.183 nan 8.230 nan 0.000 0.431 100 V N -0.316 119.529 119.914 -0.115 0.000 2.515 100 V HA -0.250 3.871 4.120 0.002 0.000 0.250 100 V C 2.663 178.687 176.094 -0.117 0.000 1.058 100 V CA 1.580 63.818 62.300 -0.102 0.000 1.064 100 V CB -0.657 31.112 31.823 -0.090 0.000 0.675 100 V HN 0.432 nan 8.190 nan 0.000 0.461 101 R N 0.054 120.458 120.500 -0.160 0.000 2.066 101 R HA -0.083 4.258 4.340 0.002 0.000 0.232 101 R C 2.279 178.498 176.300 -0.136 0.000 1.131 101 R CA 1.694 57.698 56.100 -0.161 0.000 0.955 101 R CB -0.247 29.913 30.300 -0.234 0.000 0.851 101 R HN 0.442 nan 8.270 nan 0.000 0.432 102 I N 0.823 121.292 120.570 -0.168 0.000 2.286 102 I HA -0.218 3.953 4.170 0.002 0.000 0.248 102 I C 2.553 178.618 176.117 -0.088 0.000 1.115 102 I CA 1.118 62.337 61.300 -0.135 0.000 1.392 102 I CB -0.372 37.514 38.000 -0.191 0.000 1.065 102 I HN 0.276 nan 8.210 nan 0.000 0.418 103 A N 0.692 123.460 122.820 -0.087 0.000 1.902 103 A HA -0.227 4.094 4.320 0.002 0.000 0.217 103 A C 2.188 179.743 177.584 -0.049 0.000 1.181 103 A CA 1.740 53.741 52.037 -0.061 0.000 0.623 103 A CB -0.526 18.437 19.000 -0.060 0.000 0.818 103 A HN 0.426 nan 8.150 nan 0.000 0.443 104 E N -0.311 119.857 120.200 -0.054 0.000 2.106 104 E HA -0.161 4.190 4.350 0.002 0.000 0.192 104 E C 1.969 178.548 176.600 -0.036 0.000 0.984 104 E CA 1.298 57.673 56.400 -0.041 0.000 0.806 104 E CB -0.119 29.554 29.700 -0.046 0.000 0.750 104 E HN 0.740 nan 8.360 nan 0.000 0.458 105 E N 0.412 120.587 120.200 -0.042 0.000 2.152 105 E HA -0.122 4.229 4.350 0.002 0.000 0.192 105 E C 1.530 178.115 176.600 -0.024 0.000 0.983 105 E CA 0.629 57.010 56.400 -0.032 0.000 0.818 105 E CB 0.172 29.852 29.700 -0.035 0.000 0.758 105 E HN 0.143 nan 8.360 nan 0.000 0.467 106 E N -0.397 119.787 120.200 -0.027 0.000 2.474 106 E HA 0.040 4.391 4.350 0.002 0.000 0.194 106 E C 1.026 177.615 176.600 -0.018 0.000 1.041 106 E CA 0.526 56.914 56.400 -0.020 0.000 0.874 106 E CB 0.763 30.451 29.700 -0.021 0.000 0.914 106 E HN 0.336 nan 8.360 nan 0.000 0.498 107 G N 1.504 110.292 108.800 -0.019 0.000 2.176 107 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 107 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 107 G C 0.372 175.262 174.900 -0.016 0.000 1.024 107 G CA 0.326 45.417 45.100 -0.015 0.000 0.755 107 G HN 0.470 nan 8.290 nan 0.000 0.507 108 A N -0.059 122.748 122.820 -0.022 0.000 2.331 108 A HA 0.700 5.021 4.320 0.002 0.000 0.283 108 A C 1.175 178.744 177.584 -0.025 0.000 1.142 108 A CA 0.607 52.629 52.037 -0.026 0.000 0.812 108 A CB 0.475 19.454 19.000 -0.034 0.000 1.074 108 A HN 0.918 nan 8.150 nan 0.000 0.497 109 E N 1.917 122.103 120.200 -0.022 0.000 2.385 109 E HA 0.351 4.702 4.350 0.002 0.000 0.194 109 E C 0.531 177.115 176.600 -0.025 0.000 1.013 109 E CA 0.821 57.212 56.400 -0.015 0.000 0.866 109 E CB 0.141 29.839 29.700 -0.003 0.000 0.832 109 E HN 0.681 nan 8.360 nan 0.000 0.500 110 A N 1.245 124.034 122.820 -0.052 0.000 2.532 110 A HA 0.700 5.021 4.320 0.002 0.000 0.290 110 A C -0.762 176.767 177.584 -0.091 0.000 1.143 110 A CA -1.016 50.974 52.037 -0.078 0.000 0.728 110 A CB 1.209 20.132 19.000 -0.128 0.000 1.317 110 A HN 0.356 nan 8.150 nan 0.000 0.414 111 I N -2.867 117.639 120.570 -0.106 0.000 2.934 111 I HA 0.954 5.125 4.170 0.002 0.000 0.306 111 I C -0.348 175.689 176.117 -0.134 0.000 1.110 111 I CA -1.117 60.122 61.300 -0.102 0.000 1.019 111 I CB 2.240 40.185 38.000 -0.091 0.000 1.227 111 I HN 0.959 nan 8.210 nan 0.000 0.434 112 A N 2.255 125.001 122.820 -0.123 0.000 2.539 112 A HA 0.940 5.261 4.320 0.002 0.000 0.296 112 A C -1.408 176.093 177.584 -0.138 0.000 1.073 112 A CA -0.459 51.472 52.037 -0.177 0.000 0.700 112 A CB 1.372 20.293 19.000 -0.132 0.000 1.296 112 A HN 1.140 nan 8.150 nan 0.000 0.405 113 H N -1.939 117.065 119.070 -0.109 0.000 3.016 113 H HA 0.668 5.225 4.556 0.002 0.000 0.362 113 H C 0.126 175.459 175.328 0.008 0.000 1.233 113 H CA -0.331 55.641 56.048 -0.127 0.000 1.124 113 H CB 1.317 30.894 29.762 -0.308 0.000 1.850 113 H HN 0.764 nan 8.280 nan 0.000 0.549 114 G N 0.084 109.066 108.800 0.304 0.000 3.609 114 G HA2 0.487 4.448 3.960 0.002 0.000 0.280 114 G HA3 0.487 4.448 3.960 0.002 0.000 0.280 114 G C 0.056 175.261 174.900 0.508 0.000 1.155 114 G CA 0.027 45.356 45.100 0.381 0.000 0.876 114 G HN 0.875 nan 8.290 nan 0.000 0.535 115 A N 0.944 124.120 122.820 0.594 0.000 2.388 115 A HA 0.610 4.931 4.320 0.002 0.000 0.257 115 A C 1.033 178.670 177.584 0.089 0.000 1.095 115 A CA 0.192 52.373 52.037 0.239 0.000 0.791 115 A CB 0.236 19.302 19.000 0.109 0.000 1.029 115 A HN 0.563 nan 8.150 nan 0.000 0.489 116 T N -0.211 114.169 114.554 -0.290 0.000 2.788 116 T HA 0.407 4.758 4.350 0.002 0.000 0.287 116 T C 1.260 175.893 174.700 -0.113 0.000 1.007 116 T CA 0.105 61.943 62.100 -0.438 0.000 1.005 116 T CB 1.056 69.509 68.868 -0.692 0.000 1.012 116 T HN 0.989 nan 8.240 nan 0.000 0.530 117 G N 0.507 109.281 108.800 -0.044 0.000 2.744 117 G HA2 0.002 3.963 3.960 0.002 0.000 0.211 117 G HA3 0.002 3.963 3.960 0.002 0.000 0.211 117 G C 1.154 176.038 174.900 -0.027 0.000 1.143 117 G CA 0.011 45.113 45.100 0.004 0.000 0.788 117 G HN 0.770 nan 8.290 nan 0.000 0.534 118 K N 0.595 120.955 120.400 -0.067 0.000 2.399 118 K HA 0.252 4.573 4.320 0.002 0.000 0.204 118 K C 0.799 177.365 176.600 -0.057 0.000 1.023 118 K CA -0.049 56.206 56.287 -0.054 0.000 1.127 118 K CB 0.407 32.877 32.500 -0.051 0.000 0.856 118 K HN 0.127 nan 8.250 nan 0.000 0.514 119 G N 0.670 109.424 108.800 -0.077 0.000 2.887 119 G HA2 0.220 4.180 3.960 0.002 0.000 0.277 119 G HA3 0.220 4.180 3.960 0.002 0.000 0.277 119 G C 0.048 174.903 174.900 -0.074 0.000 1.346 119 G CA -0.598 44.456 45.100 -0.077 0.000 1.058 119 G HN 0.004 nan 8.290 nan 0.000 0.535 120 N N -0.286 118.349 118.700 -0.108 0.000 2.409 120 N HA -0.029 4.712 4.740 0.002 0.000 0.174 120 N C 1.234 176.605 175.510 -0.231 0.000 1.037 120 N CA 0.330 53.293 53.050 -0.144 0.000 0.898 120 N CB 0.316 38.639 38.487 -0.272 0.000 1.010 120 N HN 0.407 nan 8.380 nan 0.000 0.445 121 D N 1.977 122.198 120.400 -0.299 0.000 2.178 121 D HA -0.171 4.470 4.640 0.002 0.000 0.201 121 D C 2.076 178.055 176.300 -0.535 0.000 0.980 121 D CA 0.832 54.517 54.000 -0.525 0.000 0.842 121 D CB -0.031 40.436 40.800 -0.556 0.000 0.948 121 D HN 0.571 nan 8.370 nan 0.000 0.472 122 Q N 0.641 120.278 119.800 -0.271 0.000 2.061 122 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 122 Q C 2.228 178.172 176.000 -0.093 0.000 0.984 122 Q CA 1.398 57.110 55.803 -0.152 0.000 0.846 122 Q CB -0.604 28.157 28.738 0.039 0.000 0.902 122 Q HN 0.113 nan 8.270 nan 0.000 0.421 123 V N 1.406 121.269 119.914 -0.085 0.000 2.343 123 V HA -0.253 3.868 4.120 0.002 0.000 0.247 123 V C 2.472 178.509 176.094 -0.096 0.000 1.051 123 V CA 2.279 64.555 62.300 -0.040 0.000 1.036 123 V CB -0.703 31.144 31.823 0.040 0.000 0.654 123 V HN 0.337 nan 8.190 nan 0.000 0.451 124 R N -0.682 119.700 120.500 -0.196 0.000 2.073 124 R HA -0.085 4.256 4.340 0.002 0.000 0.234 124 R C 2.313 178.558 176.300 -0.093 0.000 1.134 124 R CA 1.825 57.797 56.100 -0.212 0.000 0.952 124 R CB -0.495 29.588 30.300 -0.362 0.000 0.850 124 R HN 0.460 nan 8.270 nan 0.000 0.433 125 F N 0.993 120.846 119.950 -0.161 0.000 2.075 125 F HA -0.190 4.338 4.527 0.001 0.000 0.297 125 F C 2.377 178.110 175.800 -0.112 0.000 1.113 125 F CA 1.041 58.946 58.000 -0.158 0.000 1.218 125 F CB -0.020 38.767 39.000 -0.355 0.000 0.984 125 F HN 0.103 nan 8.300 nan 0.000 0.472 126 E N 0.406 120.655 120.200 0.082 0.000 2.107 126 E HA -0.164 4.186 4.350 0.002 0.000 0.191 126 E C 2.233 178.797 176.600 -0.060 0.000 0.982 126 E CA 0.835 57.187 56.400 -0.080 0.000 0.809 126 E CB -0.178 29.521 29.700 -0.002 0.000 0.756 126 E HN 0.429 nan 8.360 nan 0.000 0.459 127 L N 0.853 122.103 121.223 0.045 0.000 2.083 127 L HA -0.172 4.169 4.340 0.002 0.000 0.209 127 L C 2.931 179.881 176.870 0.133 0.000 1.083 127 L CA 1.593 56.486 54.840 0.089 0.000 0.752 127 L CB -0.631 41.370 42.059 -0.097 0.000 0.899 127 L HN 0.308 nan 8.230 nan 0.000 0.433 128 T N -1.879 112.764 114.554 0.148 0.000 2.857 128 T HA -0.071 4.280 4.350 0.002 0.000 0.266 128 T C 1.905 176.675 174.700 0.116 0.000 1.048 128 T CA 0.975 63.223 62.100 0.247 0.000 1.139 128 T CB -0.047 69.082 68.868 0.435 0.000 0.874 128 T HN 0.294 nan 8.240 nan 0.000 0.455 129 A N 0.542 123.375 122.820 0.021 0.000 1.858 129 A HA 0.015 4.335 4.320 0.002 0.000 0.216 129 A C 2.198 179.771 177.584 -0.018 0.000 1.190 129 A CA 1.622 53.615 52.037 -0.073 0.000 0.617 129 A CB -1.421 17.449 19.000 -0.217 0.000 0.827 129 A HN 0.714 nan 8.150 nan 0.000 0.443 130 Y N -0.314 120.022 120.300 0.061 0.000 2.224 130 Y HA -0.166 4.385 4.550 0.002 0.000 0.289 130 Y C 2.907 178.836 175.900 0.050 0.000 1.146 130 Y CA 0.524 58.655 58.100 0.051 0.000 1.182 130 Y CB -0.180 38.317 38.460 0.060 0.000 0.983 130 Y HN 0.389 nan 8.280 nan 0.000 0.524 131 A N -0.076 122.875 122.820 0.218 0.000 1.969 131 A HA -0.098 4.223 4.320 0.002 0.000 0.218 131 A C 2.072 179.702 177.584 0.077 0.000 1.169 131 A CA 1.243 53.374 52.037 0.158 0.000 0.635 131 A CB -0.728 18.388 19.000 0.194 0.000 0.810 131 A HN 0.475 nan 8.150 nan 0.000 0.445 132 L N -1.987 119.248 121.223 0.021 0.000 2.249 132 L HA 0.150 4.491 4.340 0.002 0.000 0.207 132 L C 1.195 178.054 176.870 -0.018 0.000 1.090 132 L CA 0.808 55.614 54.840 -0.057 0.000 0.802 132 L CB 0.062 42.028 42.059 -0.155 0.000 0.947 132 L HN 0.267 nan 8.230 nan 0.000 0.453 133 K N 0.553 120.967 120.400 0.024 0.000 2.756 133 K HA 0.211 4.531 4.320 0.002 0.000 0.218 133 K C -2.064 174.598 176.600 0.103 0.000 1.057 133 K CA -1.371 54.937 56.287 0.036 0.000 1.056 133 K CB 1.630 34.134 32.500 0.007 0.000 1.235 133 K HN -0.274 nan 8.250 nan 0.000 0.547 134 P HA -0.170 nan 4.420 nan 0.000 0.218 134 P C -0.116 177.256 177.300 0.120 0.000 1.146 134 P CA 1.197 64.371 63.100 0.123 0.000 0.813 134 P CB 0.350 32.089 31.700 0.065 0.000 0.778 135 D N -0.917 119.539 120.400 0.092 0.000 2.349 135 D HA 0.078 4.719 4.640 0.002 0.000 0.214 135 D C 1.020 177.380 176.300 0.100 0.000 1.063 135 D CA -0.427 53.620 54.000 0.079 0.000 0.847 135 D CB -0.131 40.695 40.800 0.044 0.000 0.933 135 D HN 0.188 nan 8.370 nan 0.000 0.513 136 I N 1.465 122.108 120.570 0.122 0.000 2.872 136 I HA -0.081 4.090 4.170 0.002 0.000 0.291 136 I C 0.436 176.632 176.117 0.132 0.000 1.216 136 I CA -0.044 61.307 61.300 0.085 0.000 1.424 136 I CB 0.493 38.513 38.000 0.034 0.000 1.351 136 I HN -0.287 nan 8.210 nan 0.000 0.592 137 K N 6.031 126.468 120.400 0.062 0.000 2.159 137 K HA 0.577 4.898 4.320 0.002 0.000 0.266 137 K C -1.676 174.923 176.600 -0.001 0.000 0.975 137 K CA -0.705 55.622 56.287 0.068 0.000 0.865 137 K CB 1.183 33.699 32.500 0.027 0.000 1.087 137 K HN 0.483 nan 8.250 nan 0.000 0.446 138 V N 6.245 126.172 119.914 0.022 0.000 2.417 138 V HA 0.420 4.540 4.120 0.002 0.000 0.291 138 V C -0.345 175.708 176.094 -0.068 0.000 1.024 138 V CA -0.750 61.512 62.300 -0.063 0.000 0.861 138 V CB 1.425 33.188 31.823 -0.100 0.000 0.985 138 V HN 0.697 nan 8.190 nan 0.000 0.436 139 I N 4.226 124.700 120.570 -0.159 0.000 2.382 139 I HA 0.663 4.834 4.170 0.002 0.000 0.286 139 I C 0.167 176.116 176.117 -0.281 0.000 1.002 139 I CA -0.511 60.689 61.300 -0.167 0.000 1.135 139 I CB 1.809 39.653 38.000 -0.262 0.000 1.288 139 I HN 0.648 nan 8.210 nan 0.000 0.448 140 A N 7.984 130.643 122.820 -0.268 0.000 2.399 140 A HA 0.596 4.917 4.320 0.002 0.000 0.327 140 A C -2.037 175.298 177.584 -0.416 0.000 1.367 140 A CA -1.504 50.276 52.037 -0.427 0.000 0.842 140 A CB 0.368 19.207 19.000 -0.268 0.000 1.142 140 A HN 0.456 nan 8.150 nan 0.000 0.495 141 P HA -0.199 nan 4.420 nan 0.000 0.216 141 P C 0.883 177.113 177.300 -1.783 0.000 1.154 141 P CA 1.472 63.776 63.100 -1.327 0.000 0.865 141 P CB 0.022 30.759 31.700 -1.604 0.000 0.789 142 W N -0.161 120.303 121.300 -1.393 0.000 2.331 142 W HA -0.122 4.539 4.660 0.001 0.000 0.291 142 W C 2.232 178.423 176.519 -0.547 0.000 1.214 142 W CA 0.935 57.678 57.345 -1.003 0.000 1.228 142 W CB -0.537 28.680 29.460 -0.406 0.000 1.135 142 W HN -0.076 nan 8.180 nan 0.000 0.537 143 R N -0.180 120.196 120.500 -0.206 0.000 2.317 143 R HA 0.050 4.391 4.340 0.002 0.000 0.208 143 R C 1.110 177.364 176.300 -0.077 0.000 0.914 143 R CA 0.658 56.718 56.100 -0.067 0.000 1.060 143 R CB 0.064 30.358 30.300 -0.011 0.000 1.015 143 R HN 0.356 nan 8.270 nan 0.000 0.498 144 E N -0.327 119.749 120.200 -0.206 0.000 2.399 144 E HA 0.009 4.360 4.350 0.002 0.000 0.206 144 E C -0.018 176.632 176.600 0.084 0.000 0.812 144 E CA -0.267 56.120 56.400 -0.021 0.000 1.138 144 E CB 0.090 29.862 29.700 0.121 0.000 1.140 144 E HN 0.105 nan 8.360 nan 0.000 0.536 145 W N 1.925 123.079 121.300 -0.242 0.000 1.992 145 W HA 0.236 4.897 4.660 0.002 0.000 0.360 145 W C 0.783 177.184 176.519 -0.197 0.000 1.369 145 W CA -0.664 56.512 57.345 -0.282 0.000 1.403 145 W CB -0.310 28.610 29.460 -0.899 0.000 1.215 145 W HN -0.203 nan 8.180 nan 0.000 0.643 146 S N -0.467 115.238 115.700 0.008 0.000 2.568 146 S HA 0.265 4.736 4.470 0.002 0.000 0.232 146 S C 0.091 174.589 174.600 -0.170 0.000 0.975 146 S CA -0.638 57.531 58.200 -0.051 0.000 0.949 146 S CB -1.068 62.100 63.200 -0.053 0.000 0.829 146 S HN 0.327 nan 8.310 nan 0.000 0.479 147 F N 2.709 122.425 119.950 -0.390 0.000 2.602 147 F HA 0.070 4.598 4.527 0.002 0.000 0.385 147 F C 1.342 177.011 175.800 -0.218 0.000 1.063 147 F CA 0.060 57.760 58.000 -0.501 0.000 1.233 147 F CB 0.351 38.704 39.000 -1.078 0.000 1.067 147 F HN 0.205 nan 8.300 nan 0.000 0.564 148 Q N 2.971 122.819 119.800 0.080 0.000 2.553 148 Q HA 0.439 4.780 4.340 0.002 0.000 0.395 148 Q C 0.118 176.150 176.000 0.054 0.000 0.971 148 Q CA -0.436 55.409 55.803 0.071 0.000 1.090 148 Q CB 1.112 29.883 28.738 0.054 0.000 1.328 148 Q HN 0.896 nan 8.270 nan 0.000 0.413 149 G N -0.028 108.798 108.800 0.044 0.000 2.340 149 G HA2 -0.120 3.841 3.960 0.002 0.000 0.527 149 G HA3 -0.120 3.841 3.960 0.002 0.000 0.527 149 G C -0.618 174.252 174.900 -0.050 0.000 1.381 149 G CA -0.942 44.170 45.100 0.020 0.000 1.001 149 G HN 0.235 nan 8.290 nan 0.000 0.626 150 R N 0.126 120.606 120.500 -0.034 0.000 2.119 150 R HA 0.133 4.474 4.340 0.002 0.000 0.222 150 R C 2.450 178.688 176.300 -0.103 0.000 1.088 150 R CA 1.958 58.014 56.100 -0.073 0.000 0.984 150 R CB -0.294 29.992 30.300 -0.023 0.000 0.884 150 R HN 0.453 nan 8.270 nan 0.000 0.447 151 K N 0.400 120.763 120.400 -0.062 0.000 2.009 151 K HA -0.163 4.157 4.320 0.002 0.000 0.210 151 K C 1.899 178.461 176.600 -0.064 0.000 1.049 151 K CA 1.950 58.208 56.287 -0.048 0.000 0.929 151 K CB -0.387 32.100 32.500 -0.020 0.000 0.714 151 K HN 0.296 nan 8.250 nan 0.000 0.440 152 E N 0.384 120.543 120.200 -0.068 0.000 2.110 152 E HA -0.159 4.192 4.350 0.002 0.000 0.193 152 E C 1.936 178.421 176.600 -0.191 0.000 0.988 152 E CA 1.156 57.529 56.400 -0.044 0.000 0.804 152 E CB -0.023 29.702 29.700 0.042 0.000 0.745 152 E HN 0.262 nan 8.360 nan 0.000 0.458 153 M N -0.134 119.186 119.600 -0.468 0.000 2.159 153 M HA -0.156 4.325 4.480 0.002 0.000 0.263 153 M C 1.959 178.064 176.300 -0.327 0.000 1.063 153 M CA 0.924 55.753 55.300 -0.784 0.000 1.110 153 M CB -0.026 32.066 32.600 -0.846 0.000 1.374 153 M HN 0.183 nan 8.290 nan 0.000 0.411 154 I N 0.168 120.632 120.570 -0.176 0.000 2.286 154 I HA -0.154 4.017 4.170 0.002 0.000 0.245 154 I C 2.583 178.688 176.117 -0.019 0.000 1.104 154 I CA 1.291 62.545 61.300 -0.078 0.000 1.397 154 I CB -0.737 37.229 38.000 -0.056 0.000 1.072 154 I HN 0.165 nan 8.210 nan 0.000 0.417 155 A N -0.596 122.224 122.820 -0.001 0.000 1.933 155 A HA -0.280 4.041 4.320 0.002 0.000 0.218 155 A C 2.396 180.044 177.584 0.107 0.000 1.175 155 A CA 1.656 53.720 52.037 0.045 0.000 0.628 155 A CB -1.147 17.885 19.000 0.053 0.000 0.814 155 A HN 0.518 nan 8.150 nan 0.000 0.444 156 Y N 0.563 120.866 120.300 0.005 0.000 2.145 156 Y HA -0.078 4.473 4.550 0.002 0.000 0.286 156 Y C 2.636 178.609 175.900 0.122 0.000 1.145 156 Y CA 1.378 59.542 58.100 0.106 0.000 1.148 156 Y CB -0.474 38.034 38.460 0.080 0.000 0.981 156 Y HN 0.314 nan 8.280 nan 0.000 0.507 157 A N 0.436 123.338 122.820 0.137 0.000 1.858 157 A HA -0.229 4.092 4.320 0.002 0.000 0.216 157 A C 2.084 179.690 177.584 0.037 0.000 1.190 157 A CA 2.016 54.090 52.037 0.062 0.000 0.617 157 A CB -0.889 18.136 19.000 0.042 0.000 0.827 157 A HN 0.630 nan 8.150 nan 0.000 0.443 158 E N -0.395 119.822 120.200 0.027 0.000 2.118 158 E HA -0.159 4.192 4.350 0.002 0.000 0.195 158 E C 2.220 178.819 176.600 -0.002 0.000 0.992 158 E CA 0.959 57.366 56.400 0.012 0.000 0.804 158 E CB -0.292 29.412 29.700 0.006 0.000 0.741 158 E HN 0.629 nan 8.360 nan 0.000 0.458 159 A N 0.694 123.514 122.820 -0.000 0.000 2.015 159 A HA -0.155 4.166 4.320 0.002 0.000 0.219 159 A C 1.142 178.624 177.584 -0.170 0.000 1.163 159 A CA 1.306 53.302 52.037 -0.069 0.000 0.646 159 A CB -0.439 18.524 19.000 -0.061 0.000 0.806 159 A HN 0.214 nan 8.150 nan 0.000 0.448 160 H N -1.306 117.648 119.070 -0.194 0.000 2.507 160 H HA 0.396 4.953 4.556 0.002 0.000 0.294 160 H C 1.369 176.646 175.328 -0.086 0.000 1.064 160 H CA 0.125 56.071 56.048 -0.170 0.000 1.138 160 H CB -0.135 29.474 29.762 -0.255 0.000 1.515 160 H HN 0.515 nan 8.280 nan 0.000 0.547 161 G N 0.973 109.782 108.800 0.014 0.000 2.225 161 G HA2 -0.301 3.660 3.960 0.002 0.000 0.267 161 G HA3 -0.301 3.660 3.960 0.002 0.000 0.267 161 G C 0.093 175.013 174.900 0.033 0.000 1.024 161 G CA 0.163 45.271 45.100 0.013 0.000 0.784 161 G HN 0.424 nan 8.290 nan 0.000 0.507 162 I N 2.364 122.961 120.570 0.046 0.000 2.315 162 I HA 0.248 4.419 4.170 0.002 0.000 0.291 162 I C -1.409 174.729 176.117 0.035 0.000 1.006 162 I CA -2.300 59.031 61.300 0.052 0.000 1.265 162 I CB 1.351 39.392 38.000 0.068 0.000 1.387 162 I HN -0.053 nan 8.210 nan 0.000 0.475 163 P HA 0.039 nan 4.420 nan 0.000 0.265 163 P C -0.701 176.607 177.300 0.014 0.000 1.193 163 P CA 0.046 63.157 63.100 0.019 0.000 0.765 163 P CB 0.868 32.580 31.700 0.019 0.000 0.823 164 V N 1.151 121.068 119.914 0.005 0.000 2.715 164 V HA 0.591 4.712 4.120 0.002 0.000 0.310 164 V C -1.929 174.160 176.094 -0.008 0.000 1.054 164 V CA -2.200 60.098 62.300 -0.003 0.000 0.928 164 V CB -0.010 31.808 31.823 -0.008 0.000 1.007 164 V HN 0.397 nan 8.190 nan 0.000 0.437 172 Y N -2.511 117.769 120.300 -0.034 0.000 2.732 172 Y HA 0.691 5.241 4.550 0.002 0.000 0.342 172 Y C -0.703 175.171 175.900 -0.044 0.000 1.203 172 Y CA -1.375 56.702 58.100 -0.038 0.000 1.092 172 Y CB 0.237 38.679 38.460 -0.031 0.000 1.345 172 Y HN -0.142 nan 8.280 nan 0.000 0.458 173 S N 1.780 117.570 115.700 0.151 0.000 2.541 173 S HA 0.844 5.315 4.470 0.002 0.000 0.283 173 S C -0.895 173.716 174.600 0.018 0.000 1.196 173 S CA -0.444 57.781 58.200 0.041 0.000 1.062 173 S CB 0.377 63.564 63.200 -0.021 0.000 1.009 173 S HN 0.658 nan 8.310 nan 0.000 0.502 174 M N 2.876 122.440 119.600 -0.060 0.000 2.572 174 M HA 0.465 4.946 4.480 0.002 0.000 0.299 174 M C -1.727 174.465 176.300 -0.181 0.000 1.205 174 M CA -0.730 54.439 55.300 -0.218 0.000 0.876 174 M CB 2.354 34.800 32.600 -0.258 0.000 1.728 174 M HN 0.669 nan 8.290 nan 0.000 0.458 175 D N 1.429 121.696 120.400 -0.221 0.000 2.855 175 D HA 0.705 5.346 4.640 0.002 0.000 0.241 175 D C -1.843 174.421 176.300 -0.060 0.000 1.277 175 D CA -0.099 53.845 54.000 -0.093 0.000 0.918 175 D CB 1.649 42.449 40.800 -0.001 0.000 1.462 175 D HN 0.713 nan 8.370 nan 0.000 0.559 176 A N 3.359 126.156 122.820 -0.039 0.000 2.355 176 A HA 0.835 5.156 4.320 0.002 0.000 0.317 176 A C -0.616 176.980 177.584 0.019 0.000 1.094 176 A CA -0.687 51.360 52.037 0.016 0.000 0.764 176 A CB 1.094 20.078 19.000 -0.027 0.000 1.230 176 A HN 0.703 nan 8.150 nan 0.000 0.448 177 N N 0.071 118.818 118.700 0.078 0.000 3.277 177 N HA 0.248 4.989 4.740 0.002 0.000 0.278 177 N C 0.071 175.648 175.510 0.113 0.000 1.544 177 N CA -0.863 52.193 53.050 0.009 0.000 0.869 177 N CB 0.246 38.652 38.487 -0.135 0.000 1.584 177 N HN 0.284 nan 8.380 nan 0.000 0.564 178 L N -0.394 120.920 121.223 0.152 0.000 2.261 178 L HA -0.021 4.320 4.340 0.002 0.000 0.216 178 L C 1.559 178.550 176.870 0.201 0.000 1.114 178 L CA 1.175 56.133 54.840 0.196 0.000 0.777 178 L CB -0.270 41.935 42.059 0.242 0.000 0.910 178 L HN 0.579 nan 8.230 nan 0.000 0.440 179 L N -1.528 119.843 121.223 0.246 0.000 2.202 179 L HA -0.014 4.327 4.340 0.002 0.000 0.205 179 L C 0.785 177.782 176.870 0.211 0.000 1.083 179 L CA 0.384 55.308 54.840 0.140 0.000 0.790 179 L CB 0.106 42.187 42.059 0.036 0.000 0.942 179 L HN 0.493 nan 8.230 nan 0.000 0.452 180 H N -2.428 116.738 119.070 0.161 0.000 2.888 180 H HA 0.445 5.002 4.556 0.002 0.000 0.267 180 H C -1.398 174.011 175.328 0.135 0.000 1.482 180 H CA -1.416 54.736 56.048 0.173 0.000 1.165 180 H CB 0.683 30.588 29.762 0.239 0.000 1.866 180 H HN -0.113 nan 8.280 nan 0.000 0.599 181 I N 1.710 122.343 120.570 0.104 0.000 2.569 181 I HA 0.482 4.652 4.170 0.002 0.000 0.290 181 I C -0.567 175.244 176.117 -0.510 0.000 1.088 181 I CA -0.717 60.490 61.300 -0.155 0.000 1.047 181 I CB 2.164 40.134 38.000 -0.050 0.000 1.237 181 I HN 0.803 nan 8.210 nan 0.000 0.421 182 S N 4.525 119.791 115.700 -0.723 0.000 2.566 182 S HA 0.816 5.287 4.470 0.002 0.000 0.298 182 S C -1.344 172.720 174.600 -0.894 0.000 1.083 182 S CA -0.717 57.052 58.200 -0.719 0.000 0.978 182 S CB 1.904 64.841 63.200 -0.440 0.000 1.073 182 S HN 0.413 nan 8.310 nan 0.000 0.491 183 Y N 0.067 120.029 120.300 -0.563 0.000 2.457 183 Y HA 0.676 5.227 4.550 0.002 0.000 0.343 183 Y C -0.076 175.576 175.900 -0.413 0.000 0.994 183 Y CA -0.740 57.092 58.100 -0.447 0.000 1.031 183 Y CB 1.946 40.021 38.460 -0.640 0.000 1.246 183 Y HN 1.016 nan 8.280 nan 0.000 0.449 184 E N 0.621 120.762 120.200 -0.099 0.000 2.416 184 E HA 0.677 5.028 4.350 0.002 0.000 0.280 184 E C -0.339 176.262 176.600 0.002 0.000 1.055 184 E CA -0.990 55.361 56.400 -0.081 0.000 0.825 184 E CB 2.086 31.727 29.700 -0.098 0.000 1.312 184 E HN 1.079 nan 8.360 nan 0.000 0.452 185 G N -0.286 108.515 108.800 0.001 0.000 2.796 185 G HA2 0.248 4.209 3.960 0.002 0.000 0.571 185 G HA3 0.248 4.209 3.960 0.002 0.000 0.571 185 G C 0.713 175.645 174.900 0.054 0.000 1.370 185 G CA 0.427 45.538 45.100 0.019 0.000 0.856 185 G HN 1.891 nan 8.290 nan 0.000 0.538 186 G N -1.687 107.135 108.800 0.035 0.000 2.611 186 G HA2 -0.100 3.861 3.960 0.002 0.000 0.301 186 G HA3 -0.100 3.861 3.960 0.002 0.000 0.301 186 G C 1.456 176.383 174.900 0.046 0.000 1.233 186 G CA 2.148 47.272 45.100 0.039 0.000 0.993 186 G HN 2.080 nan 8.290 nan 0.000 0.553 187 V N 0.550 120.505 119.914 0.069 0.000 2.594 187 V HA -0.096 4.025 4.120 0.002 0.000 0.253 187 V C 2.851 178.960 176.094 0.025 0.000 1.069 187 V CA 2.139 64.469 62.300 0.050 0.000 1.082 187 V CB -0.414 31.448 31.823 0.065 0.000 0.680 187 V HN 0.483 nan 8.190 nan 0.000 0.469 188 L N -0.204 121.031 121.223 0.020 0.000 2.465 188 L HA -0.034 4.306 4.340 0.002 0.000 0.224 188 L C 2.209 179.071 176.870 -0.014 0.000 1.145 188 L CA 1.301 56.120 54.840 -0.035 0.000 0.834 188 L CB -1.060 40.950 42.059 -0.081 0.000 0.944 188 L HN 0.433 nan 8.230 nan 0.000 0.451 189 E N -0.945 119.261 120.200 0.009 0.000 2.338 189 E HA -0.148 4.203 4.350 0.002 0.000 0.197 189 E C 0.360 176.977 176.600 0.029 0.000 1.007 189 E CA 0.276 56.686 56.400 0.017 0.000 0.849 189 E CB 0.062 29.773 29.700 0.019 0.000 0.774 189 E HN 0.306 nan 8.360 nan 0.000 0.506 190 D N 0.789 121.209 120.400 0.035 0.000 2.411 190 D HA 0.022 4.663 4.640 0.002 0.000 0.225 190 D C -1.526 174.819 176.300 0.075 0.000 1.156 190 D CA -2.527 51.511 54.000 0.064 0.000 0.874 190 D CB 1.127 41.972 40.800 0.074 0.000 1.034 190 D HN -0.108 nan 8.370 nan 0.000 0.502 191 P HA -0.110 nan 4.420 nan 0.000 0.223 191 P C 1.187 178.584 177.300 0.162 0.000 1.144 191 P CA 0.587 63.747 63.100 0.100 0.000 0.783 191 P CB 0.049 31.812 31.700 0.105 0.000 0.771 192 W N 0.862 122.152 121.300 -0.017 0.000 2.863 192 W HA 0.322 4.983 4.660 0.002 0.000 0.258 192 W C -0.081 176.426 176.519 -0.021 0.000 1.298 192 W CA 0.114 57.449 57.345 -0.016 0.000 1.451 192 W CB 0.391 29.844 29.460 -0.011 0.000 1.107 192 W HN -0.178 nan 8.180 nan 0.000 0.641 193 A N 2.083 124.902 122.820 -0.001 0.000 2.320 193 A HA 0.173 4.494 4.320 0.002 0.000 0.287 193 A C -0.081 177.419 177.584 -0.139 0.000 1.181 193 A CA -0.300 51.684 52.037 -0.088 0.000 0.831 193 A CB 0.294 19.289 19.000 -0.009 0.000 1.102 193 A HN 0.367 nan 8.150 nan 0.000 0.513 194 E N 3.068 123.159 120.200 -0.181 0.000 2.398 194 E HA 0.269 4.620 4.350 0.002 0.000 0.263 194 E C -2.137 174.382 176.600 -0.135 0.000 1.046 194 E CA -1.425 54.877 56.400 -0.163 0.000 0.908 194 E CB 0.323 29.925 29.700 -0.163 0.000 0.963 194 E HN 0.428 nan 8.360 nan 0.000 0.431 195 P HA 0.058 nan 4.420 nan 0.000 0.267 195 P C -2.407 174.789 177.300 -0.173 0.000 1.200 195 P CA -0.709 62.262 63.100 -0.215 0.000 0.772 195 P CB 0.006 31.515 31.700 -0.320 0.000 0.855 196 P HA 0.060 nan 4.420 nan 0.000 0.269 196 P C -0.541 176.696 177.300 -0.104 0.000 1.209 196 P CA 0.001 63.042 63.100 -0.098 0.000 0.776 196 P CB 0.694 32.375 31.700 -0.031 0.000 0.876 197 K N 0.760 121.128 120.400 -0.053 0.000 2.414 197 K HA 0.256 4.577 4.320 0.002 0.000 0.272 197 K C 1.340 177.923 176.600 -0.028 0.000 0.993 197 K CA 0.732 57.000 56.287 -0.031 0.000 0.964 197 K CB -0.409 32.079 32.500 -0.019 0.000 0.925 197 K HN 0.822 nan 8.250 nan 0.000 0.487 198 G N 2.062 110.858 108.800 -0.008 0.000 2.189 198 G HA2 -0.353 3.608 3.960 0.002 0.000 0.267 198 G HA3 -0.353 3.608 3.960 0.002 0.000 0.267 198 G C 0.687 175.566 174.900 -0.035 0.000 0.975 198 G CA 0.728 45.829 45.100 0.002 0.000 0.644 198 G HN 0.730 nan 8.290 nan 0.000 0.537 199 M N -0.619 118.879 119.600 -0.169 0.000 2.099 199 M HA 0.259 4.740 4.480 0.002 0.000 0.262 199 M C 1.173 177.168 176.300 -0.508 0.000 1.067 199 M CA 0.921 55.973 55.300 -0.413 0.000 1.124 199 M CB -0.051 32.020 32.600 -0.882 0.000 1.353 199 M HN 0.146 nan 8.290 nan 0.000 0.410 200 F N 0.689 120.428 119.950 -0.352 0.000 2.595 200 F HA -0.011 4.517 4.527 0.002 0.000 0.359 200 F C 1.509 177.298 175.800 -0.019 0.000 1.147 200 F CA 0.600 58.460 58.000 -0.233 0.000 1.341 200 F CB 0.380 39.271 39.000 -0.181 0.000 1.104 200 F HN 0.093 nan 8.300 nan 0.000 0.603 201 R N 1.273 121.946 120.500 0.289 0.000 2.302 201 R HA 0.173 4.514 4.340 0.002 0.000 0.187 201 R C 1.735 178.137 176.300 0.169 0.000 0.904 201 R CA 0.074 56.297 56.100 0.206 0.000 1.105 201 R CB -0.056 30.369 30.300 0.207 0.000 1.239 201 R HN 0.674 nan 8.270 nan 0.000 0.620 202 M N 1.536 121.256 119.600 0.200 0.000 2.419 202 M HA 0.029 4.510 4.480 0.002 0.000 0.264 202 M C -0.206 176.160 176.300 0.111 0.000 1.082 202 M CA 1.021 56.409 55.300 0.146 0.000 1.119 202 M CB 0.479 33.177 32.600 0.163 0.000 1.398 202 M HN 0.077 nan 8.290 nan 0.000 0.453 203 T N -1.746 112.875 114.554 0.111 0.000 2.863 203 T HA 0.361 4.712 4.350 0.002 0.000 0.285 203 T C -0.734 173.955 174.700 -0.017 0.000 1.009 203 T CA -0.920 61.193 62.100 0.022 0.000 0.989 203 T CB 2.142 70.982 68.868 -0.047 0.000 1.004 203 T HN 0.305 nan 8.240 nan 0.000 0.455 204 Q N 1.478 121.250 119.800 -0.048 0.000 2.327 204 Q HA 0.196 4.537 4.340 0.002 0.000 0.254 204 Q C -0.577 175.354 176.000 -0.114 0.000 0.952 204 Q CA -0.570 55.195 55.803 -0.063 0.000 0.884 204 Q CB 0.511 29.204 28.738 -0.075 0.000 1.224 204 Q HN 0.618 nan 8.270 nan 0.000 0.422 205 D N 4.781 125.120 120.400 -0.101 0.000 2.443 205 D HA -0.011 4.630 4.640 0.002 0.000 0.239 205 D C -1.750 174.467 176.300 -0.138 0.000 1.136 205 D CA -1.295 52.622 54.000 -0.138 0.000 0.879 205 D CB 0.932 41.681 40.800 -0.086 0.000 1.195 205 D HN 0.458 nan 8.370 nan 0.000 0.443 206 P HA -0.140 nan 4.420 nan 0.000 0.216 206 P C 0.836 178.052 177.300 -0.140 0.000 1.150 206 P CA 1.191 64.195 63.100 -0.160 0.000 0.837 206 P CB 0.333 31.933 31.700 -0.167 0.000 0.786 207 E N -0.603 119.531 120.200 -0.110 0.000 2.265 207 E HA -0.166 4.185 4.350 0.002 0.000 0.196 207 E C 1.516 178.071 176.600 -0.074 0.000 0.996 207 E CA 0.965 57.316 56.400 -0.083 0.000 0.832 207 E CB -0.510 29.153 29.700 -0.062 0.000 0.756 207 E HN 0.351 nan 8.360 nan 0.000 0.491 208 E N -0.386 119.766 120.200 -0.080 0.000 2.476 208 E HA 0.228 4.579 4.350 0.002 0.000 0.199 208 E C 0.286 176.835 176.600 -0.084 0.000 1.021 208 E CA 0.118 56.477 56.400 -0.067 0.000 0.907 208 E CB 0.381 30.048 29.700 -0.056 0.000 0.974 208 E HN 0.156 nan 8.360 nan 0.000 0.489 209 A N 2.951 125.704 122.820 -0.112 0.000 2.406 209 A HA 0.303 4.624 4.320 0.002 0.000 0.243 209 A C -2.221 175.299 177.584 -0.107 0.000 1.082 209 A CA -0.944 51.011 52.037 -0.137 0.000 0.786 209 A CB -0.359 18.553 19.000 -0.146 0.000 1.029 209 A HN -0.143 nan 8.150 nan 0.000 0.495 210 P HA 0.013 nan 4.420 nan 0.000 0.266 210 P C -0.124 177.226 177.300 0.083 0.000 1.193 210 P CA 0.116 63.210 63.100 -0.010 0.000 0.770 210 P CB 0.456 32.147 31.700 -0.016 0.000 0.836 211 D N 0.941 121.410 120.400 0.114 0.000 2.317 211 D HA -0.001 4.640 4.640 0.002 0.000 0.211 211 D C 0.625 177.109 176.300 0.307 0.000 0.966 211 D CA 0.739 54.864 54.000 0.208 0.000 0.876 211 D CB 0.114 40.993 40.800 0.132 0.000 0.927 211 D HN 0.337 nan 8.370 nan 0.000 0.519 212 A N 2.451 125.412 122.820 0.235 0.000 2.260 212 A HA 0.443 4.764 4.320 0.002 0.000 0.308 212 A C -2.223 175.524 177.584 0.271 0.000 1.254 212 A CA -1.229 50.931 52.037 0.204 0.000 0.874 212 A CB 0.749 19.835 19.000 0.144 0.000 1.153 212 A HN -0.112 nan 8.150 nan 0.000 0.527 213 P HA 0.173 nan 4.420 nan 0.000 0.272 213 P C -0.602 176.687 177.300 -0.018 0.000 1.230 213 P CA -0.076 63.081 63.100 0.095 0.000 0.788 213 P CB 0.918 32.543 31.700 -0.124 0.000 0.949 214 E N 0.903 120.977 120.200 -0.211 0.000 2.210 214 E HA 0.306 4.657 4.350 0.002 0.000 0.266 214 E C -1.177 175.307 176.600 -0.193 0.000 0.883 214 E CA -0.711 55.630 56.400 -0.098 0.000 0.761 214 E CB 0.850 30.545 29.700 -0.009 0.000 1.156 214 E HN 0.296 nan 8.360 nan 0.000 0.412 215 Y N 1.877 122.177 120.300 -0.001 0.000 2.310 215 Y HA 0.431 4.982 4.550 0.002 0.000 0.326 215 Y C -0.104 175.809 175.900 0.022 0.000 1.151 215 Y CA -0.404 57.701 58.100 0.008 0.000 1.195 215 Y CB 1.579 40.045 38.460 0.011 0.000 1.210 215 Y HN 0.194 nan 8.280 nan 0.000 0.483 216 V N 2.960 122.968 119.914 0.158 0.000 2.760 216 V HA 0.364 4.485 4.120 0.002 0.000 0.309 216 V C -0.794 175.372 176.094 0.121 0.000 1.077 216 V CA -1.300 61.071 62.300 0.119 0.000 0.910 216 V CB 2.051 33.925 31.823 0.085 0.000 1.008 216 V HN 0.699 nan 8.190 nan 0.000 0.424 217 E N 2.394 122.657 120.200 0.105 0.000 2.199 217 E HA 0.703 5.054 4.350 0.002 0.000 0.269 217 E C -1.518 175.137 176.600 0.092 0.000 0.899 217 E CA -0.692 55.767 56.400 0.100 0.000 0.772 217 E CB 2.780 32.530 29.700 0.083 0.000 1.155 217 E HN 0.427 nan 8.360 nan 0.000 0.408 218 V N 2.667 122.653 119.914 0.119 0.000 2.444 218 V HA 0.196 4.317 4.120 0.002 0.000 0.294 218 V C -0.196 175.992 176.094 0.157 0.000 1.022 218 V CA -0.751 61.615 62.300 0.109 0.000 0.850 218 V CB 1.602 33.523 31.823 0.163 0.000 0.992 218 V HN 0.661 nan 8.190 nan 0.000 0.426 219 E N 3.736 123.971 120.200 0.058 0.000 2.227 219 E HA 0.490 4.841 4.350 0.002 0.000 0.282 219 E C -1.698 174.912 176.600 0.016 0.000 1.015 219 E CA -0.479 55.980 56.400 0.099 0.000 0.823 219 E CB 0.984 30.717 29.700 0.055 0.000 1.081 219 E HN 0.485 nan 8.360 nan 0.000 0.396 220 F N 4.227 124.180 119.950 0.004 0.000 2.458 220 F HA 0.261 4.789 4.527 0.002 0.000 0.336 220 F C 0.290 176.126 175.800 0.060 0.000 1.114 220 F CA -0.735 57.253 58.000 -0.019 0.000 0.987 220 F CB 1.055 40.007 39.000 -0.081 0.000 1.130 220 F HN 0.580 nan 8.300 nan 0.000 0.458 221 F N 1.806 121.770 119.950 0.023 0.000 2.304 221 F HA 0.270 4.797 4.527 0.002 0.000 0.267 221 F C 0.690 176.500 175.800 0.017 0.000 1.062 221 F CA 0.859 58.866 58.000 0.012 0.000 1.112 221 F CB 0.080 39.070 39.000 -0.017 0.000 1.118 221 F HN 0.415 nan 8.300 nan 0.000 0.575 222 E N -0.304 119.669 120.200 -0.379 0.000 3.786 222 E HA 0.373 4.724 4.350 0.002 0.000 0.215 222 E C 0.203 176.695 176.600 -0.181 0.000 1.188 222 E CA 0.324 56.450 56.400 -0.457 0.000 1.248 222 E CB 0.250 29.572 29.700 -0.632 0.000 1.260 222 E HN 0.706 nan 8.360 nan 0.000 0.426 223 G N 1.403 110.159 108.800 -0.074 0.000 2.232 223 G HA2 -0.186 3.775 3.960 0.002 0.000 0.226 223 G HA3 -0.186 3.775 3.960 0.002 0.000 0.226 223 G C -0.108 174.800 174.900 0.013 0.000 0.996 223 G CA -0.277 44.808 45.100 -0.025 0.000 0.626 223 G HN 0.397 nan 8.290 nan 0.000 0.509 224 D N 1.668 122.017 120.400 -0.084 0.000 2.350 224 D HA 0.492 5.133 4.640 0.002 0.000 0.245 224 D C -2.684 173.247 176.300 -0.615 0.000 1.036 224 D CA -1.304 52.427 54.000 -0.448 0.000 0.848 224 D CB 2.462 43.002 40.800 -0.433 0.000 1.307 224 D HN 0.115 nan 8.370 nan 0.000 0.469 225 P HA 0.011 nan 4.420 nan 0.000 0.276 225 P C 0.724 177.761 177.300 -0.440 0.000 1.253 225 P CA -0.239 62.210 63.100 -1.085 0.000 0.766 225 P CB 1.148 32.224 31.700 -1.039 0.000 0.845 226 V N 0.494 120.251 119.914 -0.263 0.000 3.605 226 V HA 0.678 4.799 4.120 0.002 0.000 0.284 226 V C 0.404 176.465 176.094 -0.055 0.000 1.386 226 V CA 0.252 62.503 62.300 -0.082 0.000 1.053 226 V CB -0.117 31.691 31.823 -0.025 0.000 0.857 226 V HN 0.608 nan 8.190 nan 0.000 0.436 227 A N -0.392 122.383 122.820 -0.076 0.000 2.604 227 A HA 0.806 5.127 4.320 0.002 0.000 0.295 227 A C -1.359 176.211 177.584 -0.023 0.000 1.067 227 A CA -0.393 51.625 52.037 -0.031 0.000 0.683 227 A CB 2.115 21.107 19.000 -0.014 0.000 1.281 227 A HN 0.493 nan 8.150 nan 0.000 0.407 228 V N 2.668 122.585 119.914 0.004 0.000 2.483 228 V HA 0.386 4.507 4.120 0.002 0.000 0.297 228 V C -0.193 175.921 176.094 0.034 0.000 1.027 228 V CA -0.711 61.603 62.300 0.024 0.000 0.855 228 V CB 1.363 33.205 31.823 0.032 0.000 0.995 228 V HN 0.974 nan 8.190 nan 0.000 0.424 229 N N 4.044 122.771 118.700 0.045 0.000 2.727 229 N HA -0.227 4.514 4.740 0.002 0.000 0.249 229 N C 1.219 176.749 175.510 0.033 0.000 1.048 229 N CA 1.512 54.590 53.050 0.045 0.000 0.714 229 N CB -1.071 37.447 38.487 0.052 0.000 0.959 229 N HN 1.567 nan 8.380 nan 0.000 0.544 230 G N -0.583 108.234 108.800 0.027 0.000 2.205 230 G HA2 -0.370 3.591 3.960 0.002 0.000 0.261 230 G HA3 -0.370 3.591 3.960 0.002 0.000 0.261 230 G C -0.175 174.733 174.900 0.012 0.000 0.980 230 G CA 0.708 45.819 45.100 0.018 0.000 0.632 230 G HN 0.712 nan 8.290 nan 0.000 0.533 231 E N 1.245 121.454 120.200 0.015 0.000 2.115 231 E HA 0.450 4.801 4.350 0.002 0.000 0.282 231 E C 0.573 177.177 176.600 0.006 0.000 0.987 231 E CA -0.989 55.418 56.400 0.011 0.000 0.797 231 E CB 0.382 30.093 29.700 0.018 0.000 1.086 231 E HN 0.197 nan 8.360 nan 0.000 0.397 232 R N 4.280 124.780 120.500 -0.000 0.000 2.489 232 R HA 0.252 4.593 4.340 0.002 0.000 0.287 232 R C -0.331 175.972 176.300 0.005 0.000 1.053 232 R CA 0.133 56.229 56.100 -0.006 0.000 1.036 232 R CB 0.016 30.307 30.300 -0.015 0.000 0.966 232 R HN 0.550 nan 8.270 nan 0.000 0.432 233 L N 1.061 122.291 121.223 0.011 0.000 2.401 233 L HA 0.307 4.648 4.340 0.002 0.000 0.266 233 L C 0.479 177.372 176.870 0.039 0.000 0.991 233 L CA -0.919 53.935 54.840 0.024 0.000 0.818 233 L CB 2.222 44.298 42.059 0.029 0.000 1.321 233 L HN 0.669 nan 8.230 nan 0.000 0.413 234 S N 0.961 116.683 115.700 0.036 0.000 2.593 234 S HA 0.291 4.762 4.470 0.002 0.000 0.269 234 S C -2.000 172.629 174.600 0.048 0.000 1.334 234 S CA -0.880 57.344 58.200 0.042 0.000 1.015 234 S CB 1.024 64.238 63.200 0.024 0.000 0.912 234 S HN 0.423 nan 8.310 nan 0.000 0.541 235 P HA -0.211 nan 4.420 nan 0.000 0.216 235 P C 1.656 178.881 177.300 -0.124 0.000 1.167 235 P CA 2.461 65.498 63.100 -0.105 0.000 0.914 235 P CB -0.284 31.154 31.700 -0.437 0.000 0.793 236 A N -0.677 122.082 122.820 -0.103 0.000 1.898 236 A HA -0.089 4.232 4.320 0.002 0.000 0.216 236 A C 2.312 179.898 177.584 0.003 0.000 1.181 236 A CA 2.086 54.095 52.037 -0.047 0.000 0.620 236 A CB -1.604 17.389 19.000 -0.012 0.000 0.819 236 A HN 0.206 nan 8.150 nan 0.000 0.442 237 A N -0.481 122.347 122.820 0.013 0.000 1.930 237 A HA -0.011 4.310 4.320 0.002 0.000 0.217 237 A C 2.195 179.802 177.584 0.038 0.000 1.175 237 A CA 1.444 53.497 52.037 0.027 0.000 0.627 237 A CB -0.540 18.475 19.000 0.026 0.000 0.815 237 A HN 0.587 nan 8.150 nan 0.000 0.443 238 L N -0.842 120.410 121.223 0.048 0.000 2.027 238 L HA -0.065 4.276 4.340 0.002 0.000 0.206 238 L C 2.431 179.343 176.870 0.071 0.000 1.074 238 L CA 1.229 56.107 54.840 0.064 0.000 0.745 238 L CB -0.180 41.936 42.059 0.095 0.000 0.898 238 L HN 0.451 nan 8.230 nan 0.000 0.433 239 L N -0.384 120.883 121.223 0.073 0.000 2.046 239 L HA -0.274 4.067 4.340 0.002 0.000 0.208 239 L C 2.648 179.559 176.870 0.069 0.000 1.077 239 L CA 1.648 56.532 54.840 0.074 0.000 0.747 239 L CB -0.245 41.837 42.059 0.039 0.000 0.896 239 L HN 0.465 nan 8.230 nan 0.000 0.432 240 Q N 0.382 120.216 119.800 0.057 0.000 2.061 240 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 240 Q C 2.157 178.192 176.000 0.059 0.000 0.984 240 Q CA 2.094 57.931 55.803 0.057 0.000 0.846 240 Q CB -0.275 28.490 28.738 0.046 0.000 0.902 240 Q HN 0.213 nan 8.270 nan 0.000 0.421 241 R N -0.101 120.432 120.500 0.055 0.000 2.083 241 R HA -0.051 4.290 4.340 0.002 0.000 0.237 241 R C 2.163 178.504 176.300 0.067 0.000 1.137 241 R CA 1.805 57.939 56.100 0.056 0.000 0.951 241 R CB -0.790 29.541 30.300 0.051 0.000 0.851 241 R HN 0.469 nan 8.270 nan 0.000 0.434 242 L N 0.479 121.745 121.223 0.072 0.000 2.201 242 L HA -0.112 4.229 4.340 0.002 0.000 0.212 242 L C 1.678 178.602 176.870 0.090 0.000 1.105 242 L CA 0.884 55.774 54.840 0.083 0.000 0.775 242 L CB -0.495 41.616 42.059 0.086 0.000 0.913 242 L HN 0.250 nan 8.230 nan 0.000 0.440 243 N N 0.172 118.924 118.700 0.086 0.000 2.171 243 N HA -0.144 4.597 4.740 0.002 0.000 0.184 243 N C 1.715 177.273 175.510 0.080 0.000 1.021 243 N CA 1.052 54.156 53.050 0.090 0.000 0.854 243 N CB -0.013 38.529 38.487 0.091 0.000 0.994 243 N HN 0.403 nan 8.380 nan 0.000 0.426 244 E N 0.733 120.976 120.200 0.072 0.000 2.017 244 E HA -0.069 4.282 4.350 0.002 0.000 0.193 244 E C 2.059 178.701 176.600 0.071 0.000 0.997 244 E CA 0.810 57.247 56.400 0.061 0.000 0.804 244 E CB -0.089 29.643 29.700 0.054 0.000 0.757 244 E HN 0.279 nan 8.360 nan 0.000 0.448 245 I N 0.795 121.420 120.570 0.091 0.000 2.099 245 I HA -0.217 3.954 4.170 0.002 0.000 0.239 245 I C 2.589 178.818 176.117 0.188 0.000 1.066 245 I CA 1.411 62.791 61.300 0.133 0.000 1.324 245 I CB -0.686 37.389 38.000 0.125 0.000 1.037 245 I HN 0.204 nan 8.210 nan 0.000 0.401 246 G N 0.275 109.161 108.800 0.144 0.000 2.408 246 G HA2 -0.154 3.806 3.960 0.002 0.000 0.217 246 G HA3 -0.154 3.806 3.960 0.002 0.000 0.217 246 G C 1.701 176.671 174.900 0.116 0.000 1.150 246 G CA 0.777 45.963 45.100 0.143 0.000 0.776 246 G HN 0.515 nan 8.290 nan 0.000 0.542 247 G N 0.448 109.298 108.800 0.082 0.000 2.418 247 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 247 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 247 G C 1.773 176.672 174.900 -0.000 0.000 1.158 247 G CA 0.986 46.113 45.100 0.046 0.000 0.771 247 G HN 0.476 nan 8.290 nan 0.000 0.545 248 R N -0.295 120.189 120.500 -0.027 0.000 2.127 248 R HA -0.103 4.238 4.340 0.002 0.000 0.238 248 R C 1.780 177.913 176.300 -0.277 0.000 1.134 248 R CA 1.401 57.407 56.100 -0.156 0.000 0.975 248 R CB -0.261 29.909 30.300 -0.217 0.000 0.865 248 R HN 0.527 nan 8.270 nan 0.000 0.447 249 H N -1.571 117.482 119.070 -0.028 0.000 2.526 249 H HA 0.241 4.797 4.556 0.002 0.000 0.274 249 H C 0.781 176.051 175.328 -0.096 0.000 0.999 249 H CA 0.553 56.566 56.048 -0.060 0.000 1.157 249 H CB 0.942 30.682 29.762 -0.037 0.000 1.407 249 H HN 0.482 nan 8.280 nan 0.000 0.568 250 G N 0.914 109.698 108.800 -0.027 0.000 2.249 250 G HA2 -0.292 3.669 3.960 0.002 0.000 0.273 250 G HA3 -0.292 3.669 3.960 0.002 0.000 0.273 250 G C 0.078 174.921 174.900 -0.095 0.000 1.036 250 G CA 0.404 45.446 45.100 -0.097 0.000 0.824 250 G HN 0.263 nan 8.290 nan 0.000 0.504 251 V N -0.455 119.446 119.914 -0.022 0.000 2.834 251 V HA 0.645 4.766 4.120 0.002 0.000 0.301 251 V C 1.723 177.814 176.094 -0.004 0.000 1.066 251 V CA 1.263 63.554 62.300 -0.016 0.000 1.052 251 V CB 1.343 33.183 31.823 0.028 0.000 1.021 251 V HN 1.981 nan 8.190 nan 0.000 0.480 252 G N 3.570 112.374 108.800 0.006 0.000 2.171 252 G HA2 -0.207 3.753 3.960 0.002 0.000 0.238 252 G HA3 -0.207 3.753 3.960 0.002 0.000 0.238 252 G C 0.046 174.976 174.900 0.049 0.000 1.039 252 G CA -0.186 44.945 45.100 0.051 0.000 0.759 252 G HN 0.635 nan 8.290 nan 0.000 0.501 253 R N -0.699 119.781 120.500 -0.033 0.000 2.312 253 R HA 0.661 5.002 4.340 0.002 0.000 0.311 253 R C -0.346 175.969 176.300 0.026 0.000 1.004 253 R CA -0.586 55.490 56.100 -0.040 0.000 0.902 253 R CB 2.139 32.253 30.300 -0.311 0.000 1.073 253 R HN 0.101 nan 8.270 nan 0.000 0.457 254 V N 2.074 122.063 119.914 0.124 0.000 2.841 254 V HA 0.250 4.371 4.120 0.002 0.000 0.310 254 V C -0.990 175.157 176.094 0.088 0.000 1.090 254 V CA -0.723 61.625 62.300 0.080 0.000 0.930 254 V CB 2.389 34.318 31.823 0.176 0.000 1.014 254 V HN 0.715 nan 8.190 nan 0.000 0.425 255 D N 4.345 124.720 120.400 -0.043 0.000 2.542 255 D HA 0.571 5.212 4.640 0.002 0.000 0.252 255 D C -0.963 175.285 176.300 -0.087 0.000 1.222 255 D CA -0.101 53.871 54.000 -0.047 0.000 0.895 255 D CB 1.511 42.266 40.800 -0.075 0.000 1.207 255 D HN 0.614 nan 8.370 nan 0.000 0.558 256 I N -0.409 120.162 120.570 0.001 0.000 3.095 256 I HA 0.622 4.793 4.170 0.002 0.000 0.310 256 I C -1.421 174.727 176.117 0.052 0.000 1.196 256 I CA -1.027 60.281 61.300 0.013 0.000 0.985 256 I CB 2.413 40.458 38.000 0.074 0.000 1.250 256 I HN -0.051 nan 8.210 nan 0.000 0.446 257 V N 3.725 123.670 119.914 0.052 0.000 2.313 257 V HA 0.318 4.439 4.120 0.002 0.000 0.278 257 V C 0.060 176.200 176.094 0.075 0.000 1.017 257 V CA -0.310 62.028 62.300 0.063 0.000 0.823 257 V CB 0.991 32.847 31.823 0.055 0.000 1.010 257 V HN 0.890 nan 8.190 nan 0.000 0.443 258 E N 4.663 124.924 120.200 0.103 0.000 2.232 258 E HA 0.425 4.776 4.350 0.002 0.000 0.265 258 E C -0.912 175.786 176.600 0.164 0.000 1.001 258 E CA -1.007 55.463 56.400 0.117 0.000 0.870 258 E CB 1.482 31.277 29.700 0.158 0.000 1.175 258 E HN 0.470 nan 8.360 nan 0.000 0.407 259 N N 1.930 120.746 118.700 0.194 0.000 2.426 259 N HA 0.192 4.933 4.740 0.002 0.000 0.257 259 N C -0.537 175.252 175.510 0.465 0.000 1.002 259 N CA -0.312 52.898 53.050 0.266 0.000 0.942 259 N CB 1.258 39.882 38.487 0.229 0.000 1.112 259 N HN 0.325 nan 8.380 nan 0.000 0.499 260 R N 0.774 121.527 120.500 0.422 0.000 2.615 260 R HA 0.134 4.475 4.340 0.002 0.000 0.270 260 R C 1.043 177.662 176.300 0.532 0.000 1.081 260 R CA -0.477 55.931 56.100 0.513 0.000 1.154 260 R CB 0.596 31.063 30.300 0.278 0.000 1.063 260 R HN 0.443 nan 8.270 nan 0.000 0.519 261 F N 1.914 122.042 119.950 0.297 0.000 2.259 261 F HA -0.091 4.437 4.527 0.002 0.000 0.298 261 F C 1.650 177.440 175.800 -0.018 0.000 1.088 261 F CA 1.042 59.074 58.000 0.053 0.000 1.358 261 F CB -0.091 38.877 39.000 -0.055 0.000 1.040 261 F HN 0.292 nan 8.300 nan 0.000 0.505 262 V N -1.298 118.634 119.914 0.030 0.000 3.592 262 V HA 0.354 4.475 4.120 0.002 0.000 0.272 262 V C 1.689 177.761 176.094 -0.037 0.000 1.228 262 V CA 0.834 63.075 62.300 -0.099 0.000 1.173 262 V CB -0.883 30.906 31.823 -0.057 0.000 0.873 262 V HN 0.562 nan 8.190 nan 0.000 0.476 263 G N -0.125 108.700 108.800 0.042 0.000 2.238 263 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 263 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 263 G C 0.060 175.009 174.900 0.083 0.000 0.996 263 G CA 0.140 45.274 45.100 0.057 0.000 0.632 263 G HN 0.750 nan 8.290 nan 0.000 0.503 264 M N 0.122 119.777 119.600 0.092 0.000 2.705 264 M HA 0.820 5.301 4.480 0.002 0.000 0.311 264 M C -0.386 175.984 176.300 0.117 0.000 1.214 264 M CA -0.845 54.507 55.300 0.087 0.000 0.920 264 M CB 0.996 33.632 32.600 0.060 0.000 1.687 264 M HN 0.042 nan 8.290 nan 0.000 0.481 265 K N 1.264 121.723 120.400 0.098 0.000 2.098 265 K HA 0.640 4.961 4.320 0.002 0.000 0.261 265 K C -0.485 176.169 176.600 0.090 0.000 0.987 265 K CA -0.379 55.971 56.287 0.105 0.000 0.916 265 K CB 1.413 33.962 32.500 0.083 0.000 1.039 265 K HN 0.928 nan 8.250 nan 0.000 0.455 266 S N 1.096 116.855 115.700 0.098 0.000 2.533 266 S HA 0.301 4.772 4.470 0.002 0.000 0.271 266 S C -1.075 173.564 174.600 0.066 0.000 1.143 266 S CA -1.155 57.089 58.200 0.074 0.000 0.891 266 S CB 1.708 64.953 63.200 0.074 0.000 1.105 266 S HN 0.504 nan 8.310 nan 0.000 0.468 267 R N 1.604 122.125 120.500 0.035 0.000 2.248 267 R HA 0.535 4.876 4.340 0.002 0.000 0.328 267 R C 0.106 176.389 176.300 -0.028 0.000 1.067 267 R CA 0.206 56.314 56.100 0.013 0.000 0.924 267 R CB 0.367 30.667 30.300 -0.001 0.000 1.013 267 R HN 0.975 nan 8.270 nan 0.000 0.454 268 G N 2.089 110.876 108.800 -0.022 0.000 2.495 268 G HA2 0.516 4.477 3.960 0.002 0.000 0.318 268 G HA3 0.516 4.477 3.960 0.002 0.000 0.318 268 G C -1.362 173.352 174.900 -0.309 0.000 1.257 268 G CA -0.401 44.587 45.100 -0.187 0.000 0.962 268 G HN 0.371 nan 8.290 nan 0.000 0.483 269 V N 1.700 121.258 119.914 -0.594 0.000 2.448 269 V HA 0.548 4.669 4.120 0.002 0.000 0.295 269 V C -1.227 174.525 176.094 -0.569 0.000 1.025 269 V CA -0.709 61.357 62.300 -0.389 0.000 0.859 269 V CB 0.947 32.562 31.823 -0.347 0.000 0.988 269 V HN 0.667 nan 8.190 nan 0.000 0.431 270 Y N 2.259 122.629 120.300 0.117 0.000 2.442 270 Y HA 0.590 5.141 4.550 0.002 0.000 0.344 270 Y C 0.201 176.240 175.900 0.232 0.000 0.976 270 Y CA -1.083 57.096 58.100 0.133 0.000 1.040 270 Y CB 1.957 40.519 38.460 0.170 0.000 1.228 270 Y HN 0.738 nan 8.280 nan 0.000 0.451 271 E N 0.378 120.802 120.200 0.372 0.000 2.185 271 E HA 0.584 4.935 4.350 0.002 0.000 0.261 271 E C -1.245 175.532 176.600 0.294 0.000 0.879 271 E CA -1.010 55.582 56.400 0.320 0.000 0.756 271 E CB 1.549 31.479 29.700 0.383 0.000 1.152 271 E HN 0.528 nan 8.360 nan 0.000 0.416 272 T N 4.819 119.522 114.554 0.248 0.000 3.504 272 T HA 0.195 4.546 4.350 0.002 0.000 0.286 272 T C -1.904 172.892 174.700 0.161 0.000 1.530 272 T CA -1.150 61.092 62.100 0.237 0.000 1.652 272 T CB 0.757 69.771 68.868 0.243 0.000 0.895 272 T HN 0.380 nan 8.240 nan 0.000 0.674 273 P HA -0.171 nan 4.420 nan 0.000 0.212 273 P C 1.876 179.246 177.300 0.116 0.000 1.178 273 P CA 1.479 64.646 63.100 0.111 0.000 0.915 273 P CB -0.109 31.650 31.700 0.099 0.000 0.788 274 G N -0.227 108.644 108.800 0.118 0.000 2.421 274 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 274 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 274 G C 1.986 176.958 174.900 0.121 0.000 1.171 274 G CA 1.117 46.285 45.100 0.113 0.000 0.775 274 G HN 0.427 nan 8.290 nan 0.000 0.543 275 G N 0.025 108.897 108.800 0.119 0.000 2.422 275 G HA2 -0.141 3.819 3.960 0.002 0.000 0.218 275 G HA3 -0.141 3.819 3.960 0.002 0.000 0.218 275 G C 1.830 176.807 174.900 0.128 0.000 1.146 275 G CA 1.743 46.911 45.100 0.114 0.000 0.769 275 G HN 0.397 nan 8.290 nan 0.000 0.547 276 T N 1.102 115.731 114.554 0.125 0.000 2.821 276 T HA 0.018 4.369 4.350 0.002 0.000 0.267 276 T C 2.377 177.203 174.700 0.210 0.000 1.046 276 T CA 0.711 62.891 62.100 0.134 0.000 1.139 276 T CB -0.092 68.855 68.868 0.132 0.000 0.871 276 T HN 0.244 nan 8.240 nan 0.000 0.454 277 I N 0.728 121.409 120.570 0.185 0.000 2.179 277 I HA -0.129 4.042 4.170 0.002 0.000 0.242 277 I C 2.245 178.483 176.117 0.201 0.000 1.088 277 I CA 1.205 62.621 61.300 0.193 0.000 1.357 277 I CB -0.351 37.734 38.000 0.141 0.000 1.051 277 I HN 0.196 nan 8.210 nan 0.000 0.409 278 L N -0.554 120.778 121.223 0.182 0.000 2.079 278 L HA -0.275 4.066 4.340 0.002 0.000 0.210 278 L C 2.665 179.635 176.870 0.168 0.000 1.081 278 L CA 1.488 56.456 54.840 0.213 0.000 0.752 278 L CB -0.748 41.413 42.059 0.170 0.000 0.896 278 L HN 0.268 nan 8.230 nan 0.000 0.433 279 Y N 0.245 120.532 120.300 -0.022 0.000 2.097 279 Y HA -0.322 4.229 4.550 0.002 0.000 0.282 279 Y C 2.867 178.629 175.900 -0.229 0.000 1.152 279 Y CA 1.921 59.918 58.100 -0.172 0.000 1.136 279 Y CB -0.246 38.027 38.460 -0.313 0.000 0.975 279 Y HN 0.199 nan 8.280 nan 0.000 0.498 280 H N -0.708 118.419 119.070 0.095 0.000 2.428 280 H HA 0.024 4.581 4.556 0.002 0.000 0.296 280 H C 2.320 177.592 175.328 -0.093 0.000 1.062 280 H CA 1.040 57.083 56.048 -0.008 0.000 1.350 280 H CB -0.616 29.196 29.762 0.084 0.000 1.403 280 H HN 0.519 nan 8.280 nan 0.000 0.533 281 A N 1.381 124.243 122.820 0.070 0.000 1.902 281 A HA -0.183 4.138 4.320 0.002 0.000 0.217 281 A C 2.518 179.908 177.584 -0.324 0.000 1.181 281 A CA 1.518 53.574 52.037 0.031 0.000 0.623 281 A CB -0.473 18.693 19.000 0.276 0.000 0.818 281 A HN 0.310 nan 8.150 nan 0.000 0.443 282 R N -0.376 119.836 120.500 -0.480 0.000 2.073 282 R HA -0.118 4.222 4.340 0.002 0.000 0.234 282 R C 2.361 178.300 176.300 -0.603 0.000 1.134 282 R CA 1.588 57.146 56.100 -0.903 0.000 0.952 282 R CB -0.271 29.698 30.300 -0.553 0.000 0.850 282 R HN 0.494 nan 8.270 nan 0.000 0.433 283 R N -0.063 120.160 120.500 -0.462 0.000 2.120 283 R HA -0.077 4.264 4.340 0.002 0.000 0.234 283 R C 2.302 178.460 176.300 -0.236 0.000 1.123 283 R CA 1.156 57.053 56.100 -0.339 0.000 0.975 283 R CB -0.326 29.787 30.300 -0.313 0.000 0.866 283 R HN 0.296 nan 8.270 nan 0.000 0.446 284 A N 0.854 123.550 122.820 -0.206 0.000 1.877 284 A HA -0.108 4.213 4.320 0.002 0.000 0.216 284 A C 2.360 179.838 177.584 -0.176 0.000 1.186 284 A CA 1.372 53.325 52.037 -0.141 0.000 0.620 284 A CB -0.479 18.471 19.000 -0.082 0.000 0.822 284 A HN 0.110 nan 8.150 nan 0.000 0.443 285 V N 0.255 120.004 119.914 -0.274 0.000 2.515 285 V HA -0.221 3.900 4.120 0.002 0.000 0.250 285 V C 2.285 178.239 176.094 -0.233 0.000 1.058 285 V CA 2.078 64.221 62.300 -0.262 0.000 1.064 285 V CB -0.832 30.749 31.823 -0.404 0.000 0.675 285 V HN 0.637 nan 8.190 nan 0.000 0.461 286 E N 0.810 120.848 120.200 -0.271 0.000 2.204 286 E HA -0.158 4.193 4.350 0.002 0.000 0.194 286 E C 2.309 178.825 176.600 -0.140 0.000 0.989 286 E CA 1.360 57.635 56.400 -0.207 0.000 0.824 286 E CB -0.224 29.344 29.700 -0.220 0.000 0.756 286 E HN 0.758 nan 8.360 nan 0.000 0.477 287 S N 0.773 116.395 115.700 -0.131 0.000 2.419 287 S HA -0.110 4.361 4.470 0.002 0.000 0.233 287 S C 1.925 176.481 174.600 -0.074 0.000 1.016 287 S CA 0.784 58.929 58.200 -0.092 0.000 0.974 287 S CB -0.210 62.935 63.200 -0.093 0.000 0.786 287 S HN 0.194 nan 8.310 nan 0.000 0.492 288 L N 1.076 122.252 121.223 -0.077 0.000 2.357 288 L HA 0.113 4.454 4.340 0.002 0.000 0.211 288 L C 2.761 179.610 176.870 -0.035 0.000 1.075 288 L CA 1.207 56.025 54.840 -0.036 0.000 0.830 288 L CB -0.560 41.482 42.059 -0.029 0.000 0.996 288 L HN 0.529 nan 8.230 nan 0.000 0.467 289 T N -2.696 111.815 114.554 -0.071 0.000 3.037 289 T HA 0.232 4.583 4.350 0.002 0.000 0.251 289 T C 0.754 175.401 174.700 -0.090 0.000 1.079 289 T CA -0.032 62.020 62.100 -0.080 0.000 1.067 289 T CB 0.054 68.860 68.868 -0.103 0.000 0.948 289 T HN -0.043 nan 8.240 nan 0.000 0.496 290 L N 2.381 123.549 121.223 -0.092 0.000 2.325 290 L HA 0.435 4.776 4.340 0.002 0.000 0.279 290 L C 0.241 177.065 176.870 -0.077 0.000 1.054 290 L CA -0.999 53.786 54.840 -0.091 0.000 0.804 290 L CB 1.296 43.297 42.059 -0.097 0.000 1.200 290 L HN 0.301 nan 8.230 nan 0.000 0.436 291 D N 2.618 122.972 120.400 -0.078 0.000 2.372 291 D HA -0.011 4.630 4.640 0.002 0.000 0.243 291 D C 0.984 177.212 176.300 -0.120 0.000 1.121 291 D CA -0.205 53.747 54.000 -0.081 0.000 0.898 291 D CB 1.331 42.091 40.800 -0.067 0.000 1.202 291 D HN 0.518 nan 8.370 nan 0.000 0.428 292 R N 2.016 122.421 120.500 -0.159 0.000 2.097 292 R HA -0.181 4.160 4.340 0.002 0.000 0.236 292 R C 1.635 177.634 176.300 -0.501 0.000 1.135 292 R CA 1.540 57.448 56.100 -0.319 0.000 0.934 292 R CB -0.007 30.131 30.300 -0.271 0.000 0.846 292 R HN 0.535 nan 8.270 nan 0.000 0.431 293 E N 0.105 120.132 120.200 -0.289 0.000 2.110 293 E HA -0.138 4.213 4.350 0.002 0.000 0.193 293 E C 2.126 178.685 176.600 -0.068 0.000 0.988 293 E CA 1.074 57.364 56.400 -0.182 0.000 0.804 293 E CB -0.242 29.415 29.700 -0.071 0.000 0.745 293 E HN 0.247 nan 8.360 nan 0.000 0.458 294 V N 1.661 121.548 119.914 -0.044 0.000 2.261 294 V HA -0.244 3.877 4.120 0.002 0.000 0.246 294 V C 2.500 178.633 176.094 0.065 0.000 1.047 294 V CA 1.583 63.905 62.300 0.038 0.000 1.015 294 V CB -0.587 31.235 31.823 -0.002 0.000 0.642 294 V HN 0.178 nan 8.190 nan 0.000 0.446 295 L N 0.182 121.404 121.223 -0.001 0.000 2.013 295 L HA -0.259 4.082 4.340 0.002 0.000 0.212 295 L C 2.384 179.366 176.870 0.185 0.000 1.073 295 L CA 2.259 57.135 54.840 0.060 0.000 0.753 295 L CB -1.035 41.044 42.059 0.033 0.000 0.890 295 L HN 0.486 nan 8.230 nan 0.000 0.432 296 H N -1.827 117.270 119.070 0.045 0.000 2.353 296 H HA -0.200 4.357 4.556 0.002 0.000 0.300 296 H C 2.167 177.531 175.328 0.060 0.000 1.090 296 H CA 1.063 57.137 56.048 0.043 0.000 1.327 296 H CB 0.132 29.912 29.762 0.031 0.000 1.383 296 H HN 0.437 nan 8.280 nan 0.000 0.508 297 Q N 1.173 121.094 119.800 0.202 0.000 2.046 297 Q HA -0.134 4.207 4.340 0.002 0.000 0.200 297 Q C 2.380 178.493 176.000 0.188 0.000 0.975 297 Q CA 1.126 57.012 55.803 0.139 0.000 0.836 297 Q CB -0.084 28.725 28.738 0.119 0.000 0.896 297 Q HN 0.112 nan 8.270 nan 0.000 0.428 298 R N 0.462 121.148 120.500 0.310 0.000 2.083 298 R HA -0.146 4.195 4.340 0.002 0.000 0.237 298 R C 1.233 177.722 176.300 0.314 0.000 1.137 298 R CA 1.963 58.321 56.100 0.431 0.000 0.951 298 R CB -0.697 29.799 30.300 0.326 0.000 0.851 298 R HN 0.418 nan 8.270 nan 0.000 0.434 299 D N 0.008 120.522 120.400 0.189 0.000 2.264 299 D HA -0.124 4.517 4.640 0.002 0.000 0.208 299 D C 1.801 178.164 176.300 0.105 0.000 0.966 299 D CA 0.932 55.004 54.000 0.120 0.000 0.864 299 D CB -0.064 40.781 40.800 0.075 0.000 0.933 299 D HN 0.324 nan 8.370 nan 0.000 0.499 300 M N -0.393 119.271 119.600 0.106 0.000 2.558 300 M HA 0.046 4.527 4.480 0.002 0.000 0.255 300 M C 1.706 178.057 176.300 0.086 0.000 1.113 300 M CA 0.504 55.845 55.300 0.068 0.000 1.097 300 M CB 0.362 32.986 32.600 0.039 0.000 1.426 300 M HN -0.023 nan 8.290 nan 0.000 0.488 301 L N -1.748 119.567 121.223 0.154 0.000 2.408 301 L HA 0.064 4.405 4.340 0.002 0.000 0.215 301 L C 2.392 179.480 176.870 0.364 0.000 1.081 301 L CA 0.088 55.053 54.840 0.209 0.000 0.840 301 L CB -0.206 41.931 42.059 0.130 0.000 1.002 301 L HN 0.118 nan 8.230 nan 0.000 0.468 302 S N 0.885 116.779 115.700 0.322 0.000 2.372 302 S HA -0.148 4.323 4.470 0.002 0.000 0.227 302 S C -0.583 174.102 174.600 0.142 0.000 1.044 302 S CA 1.895 60.175 58.200 0.132 0.000 1.050 302 S CB -1.029 62.169 63.200 -0.003 0.000 0.901 302 S HN 0.285 nan 8.310 nan 0.000 0.447 303 P HA -0.089 nan 4.420 nan 0.000 0.216 303 P C 1.338 178.703 177.300 0.108 0.000 1.150 303 P CA 1.124 64.269 63.100 0.075 0.000 0.837 303 P CB 0.051 31.765 31.700 0.025 0.000 0.786 304 K N -0.670 119.811 120.400 0.136 0.000 2.026 304 K HA -0.192 4.129 4.320 0.002 0.000 0.208 304 K C 2.176 178.874 176.600 0.162 0.000 1.048 304 K CA 1.500 57.859 56.287 0.121 0.000 0.929 304 K CB -1.538 31.032 32.500 0.117 0.000 0.713 304 K HN 0.069 nan 8.250 nan 0.000 0.439 305 Y N 0.244 120.621 120.300 0.129 0.000 2.207 305 Y HA -0.199 4.352 4.550 0.001 0.000 0.287 305 Y C 1.865 177.809 175.900 0.073 0.000 1.156 305 Y CA 1.851 60.037 58.100 0.144 0.000 1.182 305 Y CB -0.394 38.202 38.460 0.226 0.000 0.979 305 Y HN 0.154 nan 8.280 nan 0.000 0.521 306 A N 0.789 123.767 122.820 0.263 0.000 1.902 306 A HA -0.247 4.074 4.320 0.002 0.000 0.217 306 A C 2.148 179.755 177.584 0.037 0.000 1.181 306 A CA 1.887 54.023 52.037 0.165 0.000 0.623 306 A CB -0.900 18.209 19.000 0.180 0.000 0.818 306 A HN 0.753 nan 8.150 nan 0.000 0.443 307 E N 0.063 120.253 120.200 -0.017 0.000 2.152 307 E HA -0.123 4.228 4.350 0.002 0.000 0.192 307 E C 1.896 178.183 176.600 -0.522 0.000 0.983 307 E CA 1.000 57.187 56.400 -0.355 0.000 0.818 307 E CB -0.504 28.973 29.700 -0.372 0.000 0.758 307 E HN 0.565 nan 8.360 nan 0.000 0.467 308 L N 1.084 122.178 121.223 -0.216 0.000 2.012 308 L HA -0.183 4.158 4.340 0.002 0.000 0.210 308 L C 2.661 179.531 176.870 0.000 0.000 1.073 308 L CA 1.114 55.924 54.840 -0.051 0.000 0.748 308 L CB -0.429 41.578 42.059 -0.087 0.000 0.891 308 L HN 0.113 nan 8.230 nan 0.000 0.431 309 V N -1.164 118.690 119.914 -0.099 0.000 2.343 309 V HA -0.329 3.792 4.120 0.002 0.000 0.247 309 V C 2.197 178.238 176.094 -0.088 0.000 1.051 309 V CA 1.804 64.084 62.300 -0.034 0.000 1.036 309 V CB -0.650 31.144 31.823 -0.048 0.000 0.654 309 V HN 0.386 nan 8.190 nan 0.000 0.451 310 Y N -0.211 119.895 120.300 -0.323 0.000 2.181 310 Y HA -0.243 4.308 4.550 0.002 0.000 0.288 310 Y C 2.367 178.149 175.900 -0.197 0.000 1.146 310 Y CA 1.678 59.529 58.100 -0.416 0.000 1.164 310 Y CB -0.257 37.602 38.460 -1.002 0.000 0.982 310 Y HN 0.299 nan 8.280 nan 0.000 0.515 311 Y N -0.437 119.714 120.300 -0.249 0.000 2.439 311 Y HA 0.175 4.726 4.550 0.002 0.000 0.292 311 Y C 2.219 177.918 175.900 -0.335 0.000 1.130 311 Y CA 0.526 58.346 58.100 -0.466 0.000 1.254 311 Y CB -0.644 37.344 38.460 -0.786 0.000 1.000 311 Y HN 0.247 nan 8.280 nan 0.000 0.554 312 G N -1.507 107.237 108.800 -0.093 0.000 2.154 312 G HA2 -0.238 3.723 3.960 0.002 0.000 0.186 312 G HA3 -0.238 3.723 3.960 0.002 0.000 0.186 312 G C -0.012 174.776 174.900 -0.186 0.000 1.000 312 G CA -0.465 44.536 45.100 -0.164 0.000 0.664 312 G HN 0.215 nan 8.290 nan 0.000 0.513 313 F N 1.066 121.064 119.950 0.080 0.000 2.752 313 F HA 0.365 4.892 4.527 0.001 0.000 0.332 313 F C 1.616 177.456 175.800 0.066 0.000 1.188 313 F CA -0.604 57.448 58.000 0.087 0.000 1.296 313 F CB -0.075 38.953 39.000 0.047 0.000 1.526 313 F HN 0.398 nan 8.300 nan 0.000 0.576 314 W N 0.051 121.350 121.300 -0.001 0.000 2.463 314 W HA -0.101 4.560 4.660 0.001 0.000 0.316 314 W C 0.122 176.560 176.519 -0.135 0.000 1.170 314 W CA 1.004 58.268 57.345 -0.135 0.000 1.355 314 W CB -0.350 28.979 29.460 -0.217 0.000 1.159 314 W HN 0.086 nan 8.180 nan 0.000 0.487 315 Y N 1.423 121.803 120.300 0.132 0.000 2.667 315 Y HA 0.425 4.976 4.550 0.001 0.000 0.340 315 Y C 0.387 176.323 175.900 0.060 0.000 1.303 315 Y CA -0.269 57.846 58.100 0.025 0.000 1.769 315 Y CB -0.609 37.939 38.460 0.147 0.000 1.804 315 Y HN -0.093 nan 8.280 nan 0.000 0.451 316 A N 2.324 125.209 122.820 0.108 0.000 2.515 316 A HA 0.503 4.824 4.320 0.002 0.000 0.298 316 A C -2.040 175.574 177.584 0.049 0.000 1.059 316 A CA -1.693 50.435 52.037 0.153 0.000 0.698 316 A CB 1.621 20.796 19.000 0.292 0.000 1.289 316 A HN 0.210 nan 8.150 nan 0.000 0.404 317 P HA -0.196 nan 4.420 nan 0.000 0.216 317 P C 0.625 177.919 177.300 -0.010 0.000 1.150 317 P CA 1.677 64.786 63.100 0.015 0.000 0.837 317 P CB 0.283 31.998 31.700 0.025 0.000 0.786 318 E N 0.208 120.400 120.200 -0.013 0.000 2.038 318 E HA -0.170 4.181 4.350 0.002 0.000 0.195 318 E C 2.405 178.992 176.600 -0.022 0.000 1.000 318 E CA 0.992 57.374 56.400 -0.030 0.000 0.803 318 E CB -0.920 28.744 29.700 -0.060 0.000 0.750 318 E HN 0.140 nan 8.360 nan 0.000 0.448 319 R N 1.059 121.528 120.500 -0.052 0.000 2.081 319 R HA -0.167 4.174 4.340 0.002 0.000 0.235 319 R C 1.823 178.075 176.300 -0.081 0.000 1.131 319 R CA 1.706 57.743 56.100 -0.106 0.000 0.960 319 R CB -0.109 30.027 30.300 -0.275 0.000 0.856 319 R HN 0.318 nan 8.270 nan 0.000 0.436 320 E N -0.313 119.814 120.200 -0.122 0.000 2.204 320 E HA -0.108 4.243 4.350 0.002 0.000 0.194 320 E C 1.886 178.471 176.600 -0.025 0.000 0.989 320 E CA 0.893 57.233 56.400 -0.099 0.000 0.824 320 E CB -0.019 29.622 29.700 -0.099 0.000 0.756 320 E HN 0.405 nan 8.360 nan 0.000 0.477 321 A N 1.382 124.192 122.820 -0.016 0.000 1.872 321 A HA -0.108 4.213 4.320 0.002 0.000 0.214 321 A C 2.187 179.765 177.584 -0.010 0.000 1.187 321 A CA 0.831 52.859 52.037 -0.016 0.000 0.614 321 A CB -0.586 18.398 19.000 -0.028 0.000 0.826 321 A HN 0.121 nan 8.150 nan 0.000 0.442 322 L N -0.924 120.311 121.223 0.019 0.000 2.083 322 L HA -0.230 4.111 4.340 0.002 0.000 0.209 322 L C 2.827 179.724 176.870 0.045 0.000 1.083 322 L CA 1.683 56.518 54.840 -0.009 0.000 0.752 322 L CB -0.428 41.753 42.059 0.203 0.000 0.899 322 L HN 0.479 nan 8.230 nan 0.000 0.433 323 Q N 0.115 120.040 119.800 0.209 0.000 2.226 323 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 323 Q C 2.126 178.192 176.000 0.111 0.000 0.975 323 Q CA 1.700 57.647 55.803 0.240 0.000 0.866 323 Q CB -0.099 28.721 28.738 0.138 0.000 0.915 323 Q HN 0.465 nan 8.270 nan 0.000 0.440 324 A N -0.787 122.062 122.820 0.047 0.000 1.898 324 A HA -0.173 4.147 4.320 0.002 0.000 0.216 324 A C 1.908 179.506 177.584 0.024 0.000 1.181 324 A CA 1.365 53.419 52.037 0.029 0.000 0.620 324 A CB -0.966 18.039 19.000 0.008 0.000 0.819 324 A HN 0.596 nan 8.150 nan 0.000 0.442 325 Y N -0.284 119.914 120.300 -0.170 0.000 2.089 325 Y HA -0.210 4.341 4.550 0.002 0.000 0.282 325 Y C 2.001 177.810 175.900 -0.153 0.000 1.139 325 Y CA 1.783 59.737 58.100 -0.243 0.000 1.123 325 Y CB -0.729 37.446 38.460 -0.474 0.000 0.980 325 Y HN 0.303 nan 8.280 nan 0.000 0.493 326 F N 0.443 120.349 119.950 -0.072 0.000 2.161 326 F HA -0.266 4.262 4.527 0.001 0.000 0.300 326 F C 2.136 177.827 175.800 -0.182 0.000 1.089 326 F CA 1.247 59.132 58.000 -0.192 0.000 1.282 326 F CB -0.308 38.587 39.000 -0.175 0.000 1.010 326 F HN 0.093 nan 8.300 nan 0.000 0.485 327 D N -1.324 119.118 120.400 0.070 0.000 2.183 327 D HA -0.169 4.472 4.640 0.002 0.000 0.203 327 D C 1.831 178.109 176.300 -0.036 0.000 0.969 327 D CA 1.225 55.235 54.000 0.018 0.000 0.842 327 D CB -0.528 40.295 40.800 0.040 0.000 0.957 327 D HN 0.348 nan 8.370 nan 0.000 0.484 328 H N 0.501 119.486 119.070 -0.140 0.000 2.293 328 H HA -0.067 4.490 4.556 0.001 0.000 0.300 328 H C 1.962 177.167 175.328 -0.206 0.000 1.082 328 H CA 1.711 57.661 56.048 -0.163 0.000 1.308 328 H CB -0.289 29.364 29.762 -0.182 0.000 1.375 328 H HN -0.121 nan 8.280 nan 0.000 0.495 329 V N 0.959 120.719 119.914 -0.257 0.000 2.255 329 V HA -0.310 3.810 4.120 0.002 0.000 0.247 329 V C 2.758 178.712 176.094 -0.234 0.000 1.051 329 V CA 1.965 64.093 62.300 -0.288 0.000 1.018 329 V CB -1.377 30.254 31.823 -0.321 0.000 0.641 329 V HN 0.724 nan 8.190 nan 0.000 0.445 330 A N -0.395 122.321 122.820 -0.173 0.000 2.024 330 A HA -0.273 4.048 4.320 0.002 0.000 0.220 330 A C 2.369 179.846 177.584 -0.179 0.000 1.164 330 A CA 1.949 53.895 52.037 -0.152 0.000 0.643 330 A CB -0.685 18.254 19.000 -0.102 0.000 0.806 330 A HN 0.508 nan 8.150 nan 0.000 0.451 331 R N -0.167 120.206 120.500 -0.210 0.000 2.159 331 R HA -0.105 4.236 4.340 0.002 0.000 0.237 331 R C 1.685 177.830 176.300 -0.258 0.000 1.131 331 R CA 1.625 57.583 56.100 -0.235 0.000 0.982 331 R CB -0.208 29.945 30.300 -0.245 0.000 0.868 331 R HN 0.470 nan 8.270 nan 0.000 0.453 332 S N -0.271 115.285 115.700 -0.241 0.000 2.562 332 S HA 0.051 4.522 4.470 0.002 0.000 0.221 332 S C 0.309 174.801 174.600 -0.180 0.000 0.975 332 S CA 0.118 58.194 58.200 -0.206 0.000 0.918 332 S CB 0.589 63.675 63.200 -0.189 0.000 0.772 332 S HN 0.035 nan 8.310 nan 0.000 0.531 333 V N 3.652 123.455 119.914 -0.184 0.000 2.242 333 V HA 0.171 4.292 4.120 0.002 0.000 0.242 333 V C -0.022 176.003 176.094 -0.114 0.000 1.240 333 V CA 0.269 62.469 62.300 -0.168 0.000 1.211 333 V CB -0.681 31.026 31.823 -0.194 0.000 1.338 333 V HN 0.194 nan 8.190 nan 0.000 0.499 334 T N 2.942 117.438 114.554 -0.096 0.000 2.840 334 T HA 0.787 5.138 4.350 0.002 0.000 0.287 334 T C 0.357 175.067 174.700 0.017 0.000 0.991 334 T CA -0.027 62.058 62.100 -0.026 0.000 0.964 334 T CB 1.747 70.567 68.868 -0.080 0.000 0.954 334 T HN 0.878 nan 8.240 nan 0.000 0.438 335 G N 1.296 110.146 108.800 0.083 0.000 2.323 335 G HA2 0.472 4.433 3.960 0.002 0.000 0.291 335 G HA3 0.472 4.433 3.960 0.002 0.000 0.291 335 G C -2.128 172.844 174.900 0.119 0.000 1.278 335 G CA -0.550 44.592 45.100 0.069 0.000 0.860 335 G HN 0.697 nan 8.290 nan 0.000 0.504 336 V N 0.162 120.128 119.914 0.086 0.000 2.735 336 V HA 0.827 4.948 4.120 0.002 0.000 0.310 336 V C 0.347 176.489 176.094 0.079 0.000 1.061 336 V CA -0.127 62.240 62.300 0.112 0.000 0.913 336 V CB 1.412 33.285 31.823 0.084 0.000 1.005 336 V HN 1.744 nan 8.190 nan 0.000 0.428 337 A N 4.168 127.055 122.820 0.111 0.000 2.337 337 A HA 0.878 5.199 4.320 0.002 0.000 0.329 337 A C -0.387 177.254 177.584 0.094 0.000 1.146 337 A CA -0.748 51.333 52.037 0.073 0.000 0.800 337 A CB 1.181 20.219 19.000 0.063 0.000 1.220 337 A HN 0.822 nan 8.150 nan 0.000 0.472 338 R N 2.121 122.671 120.500 0.082 0.000 2.393 338 R HA 0.636 4.977 4.340 0.002 0.000 0.315 338 R C -1.802 174.570 176.300 0.121 0.000 0.952 338 R CA -0.425 55.742 56.100 0.112 0.000 0.842 338 R CB 0.610 30.974 30.300 0.108 0.000 1.163 338 R HN 0.629 nan 8.270 nan 0.000 0.450 339 L N 2.718 124.016 121.223 0.124 0.000 2.323 339 L HA 0.558 4.899 4.340 0.002 0.000 0.265 339 L C -0.574 176.304 176.870 0.014 0.000 1.012 339 L CA -0.717 54.173 54.840 0.083 0.000 0.820 339 L CB 1.780 43.881 42.059 0.069 0.000 1.334 339 L HN 0.461 nan 8.230 nan 0.000 0.427 340 K N 1.718 122.082 120.400 -0.061 0.000 2.358 340 K HA 0.661 4.982 4.320 0.002 0.000 0.260 340 K C -1.580 174.953 176.600 -0.111 0.000 0.956 340 K CA -0.421 55.689 56.287 -0.295 0.000 0.834 340 K CB 0.873 33.143 32.500 -0.382 0.000 1.102 340 K HN 0.535 nan 8.250 nan 0.000 0.431 341 L N 4.957 126.042 121.223 -0.229 0.000 2.275 341 L HA 0.457 4.798 4.340 0.002 0.000 0.288 341 L C -0.971 175.787 176.870 -0.187 0.000 1.046 341 L CA -1.028 53.674 54.840 -0.230 0.000 0.805 341 L CB 0.748 42.559 42.059 -0.412 0.000 1.193 341 L HN 0.619 nan 8.230 nan 0.000 0.426 342 Y N 3.138 123.370 120.300 -0.113 0.000 2.313 342 Y HA 0.192 4.743 4.550 0.002 0.000 0.320 342 Y C -0.456 175.485 175.900 0.069 0.000 1.171 342 Y CA -1.507 56.597 58.100 0.007 0.000 1.093 342 Y CB 1.119 39.609 38.460 0.051 0.000 1.224 342 Y HN 0.542 nan 8.280 nan 0.000 0.421 343 K N 5.093 125.210 120.400 -0.472 0.000 4.444 343 K HA -0.225 4.096 4.320 0.002 0.000 0.281 343 K C 1.020 177.492 176.600 -0.213 0.000 0.817 343 K CA 1.425 57.459 56.287 -0.421 0.000 0.793 343 K CB -1.347 30.723 32.500 -0.716 0.000 1.784 343 K HN 1.378 nan 8.250 nan 0.000 0.424 344 G N -0.336 108.387 108.800 -0.130 0.000 2.253 344 G HA2 -0.304 3.657 3.960 0.002 0.000 0.251 344 G HA3 -0.304 3.657 3.960 0.002 0.000 0.251 344 G C 0.065 174.892 174.900 -0.122 0.000 0.998 344 G CA 0.240 45.266 45.100 -0.123 0.000 0.621 344 G HN 0.489 nan 8.290 nan 0.000 0.524 345 N N -0.347 118.272 118.700 -0.136 0.000 2.443 345 N HA 0.649 5.390 4.740 0.002 0.000 0.293 345 N C -0.604 174.720 175.510 -0.310 0.000 1.159 345 N CA -0.175 52.700 53.050 -0.292 0.000 0.904 345 N CB 2.023 40.207 38.487 -0.505 0.000 1.214 345 N HN 0.119 nan 8.380 nan 0.000 0.513 346 V N 2.887 122.532 119.914 -0.448 0.000 2.407 346 V HA 0.374 4.495 4.120 0.002 0.000 0.291 346 V C -1.267 174.549 176.094 -0.463 0.000 1.018 346 V CA -0.594 61.525 62.300 -0.302 0.000 0.842 346 V CB 0.493 32.239 31.823 -0.129 0.000 0.996 346 V HN 0.502 nan 8.190 nan 0.000 0.426 347 Y N 3.023 123.252 120.300 -0.119 0.000 2.341 347 Y HA 0.540 5.091 4.550 0.002 0.000 0.338 347 Y C 0.205 176.057 175.900 -0.080 0.000 0.965 347 Y CA -0.990 57.041 58.100 -0.114 0.000 1.108 347 Y CB 1.961 40.364 38.460 -0.096 0.000 1.180 347 Y HN 0.367 nan 8.280 nan 0.000 0.458 348 V N 4.838 124.798 119.914 0.077 0.000 2.508 348 V HA 0.054 4.175 4.120 0.002 0.000 0.281 348 V C 0.705 176.842 176.094 0.072 0.000 1.041 348 V CA 0.049 62.386 62.300 0.062 0.000 1.016 348 V CB 0.878 32.721 31.823 0.034 0.000 0.984 348 V HN 0.828 nan 8.190 nan 0.000 0.478 349 V N 1.679 121.640 119.914 0.079 0.000 3.502 349 V HA 0.763 4.884 4.120 0.002 0.000 0.288 349 V C 0.575 176.703 176.094 0.056 0.000 1.461 349 V CA 0.646 62.993 62.300 0.079 0.000 1.029 349 V CB 0.253 32.166 31.823 0.149 0.000 0.843 349 V HN 0.957 nan 8.190 nan 0.000 0.438 350 G N 0.985 109.813 108.800 0.047 0.000 2.579 350 G HA2 0.684 4.645 3.960 0.002 0.000 0.292 350 G HA3 0.684 4.645 3.960 0.002 0.000 0.292 350 G C -1.696 173.211 174.900 0.011 0.000 1.484 350 G CA -0.636 44.476 45.100 0.020 0.000 0.813 350 G HN 0.589 nan 8.290 nan 0.000 0.515 351 R N 0.050 120.543 120.500 -0.011 0.000 2.634 351 R HA 0.678 5.019 4.340 0.002 0.000 0.263 351 R C -1.393 174.899 176.300 -0.013 0.000 1.060 351 R CA -0.994 55.096 56.100 -0.016 0.000 0.898 351 R CB 1.185 31.456 30.300 -0.048 0.000 1.253 351 R HN 0.982 nan 8.270 nan 0.000 0.461 352 K N 0.621 121.022 120.400 0.002 0.000 2.532 352 K HA 0.896 5.217 4.320 0.002 0.000 0.265 352 K C -1.586 175.023 176.600 0.015 0.000 0.948 352 K CA -0.963 55.333 56.287 0.014 0.000 0.842 352 K CB 2.685 35.200 32.500 0.024 0.000 1.392 352 K HN 0.804 nan 8.250 nan 0.000 0.436 353 A N 1.629 124.461 122.820 0.020 0.000 2.566 353 A HA 0.525 4.846 4.320 0.002 0.000 0.297 353 A C -2.550 175.046 177.584 0.020 0.000 1.059 353 A CA -1.230 50.816 52.037 0.016 0.000 0.691 353 A CB 1.530 20.527 19.000 -0.006 0.000 1.282 353 A HN 0.588 nan 8.150 nan 0.000 0.401 354 P HA -0.046 nan 4.420 nan 0.000 0.217 354 P C 0.409 177.714 177.300 0.009 0.000 1.150 354 P CA 1.376 64.489 63.100 0.021 0.000 0.832 354 P CB 0.215 31.934 31.700 0.032 0.000 0.787 355 K N -0.600 119.799 120.400 -0.002 0.000 3.010 355 K HA 0.225 4.546 4.320 0.002 0.000 0.211 355 K C 0.097 176.689 176.600 -0.013 0.000 1.146 355 K CA -0.202 56.077 56.287 -0.013 0.000 1.070 355 K CB 0.368 32.851 32.500 -0.028 0.000 0.908 355 K HN -0.065 nan 8.250 nan 0.000 0.463 356 S N 0.669 116.371 115.700 0.004 0.000 2.558 356 S HA 0.067 4.538 4.470 0.002 0.000 0.288 356 S C 0.948 175.561 174.600 0.022 0.000 1.318 356 S CA -0.248 57.964 58.200 0.021 0.000 1.056 356 S CB 0.389 63.624 63.200 0.058 0.000 0.853 356 S HN 0.405 nan 8.310 nan 0.000 0.505 357 L N 4.127 125.368 121.223 0.029 0.000 2.611 357 L HA 0.250 4.591 4.340 0.002 0.000 0.229 357 L C 0.016 176.919 176.870 0.055 0.000 1.137 357 L CA -0.160 54.690 54.840 0.017 0.000 0.901 357 L CB -0.208 41.849 42.059 -0.002 0.000 1.098 357 L HN 0.698 nan 8.230 nan 0.000 0.456 358 Y N 1.740 122.018 120.300 -0.037 0.000 2.316 358 Y HA 0.400 4.951 4.550 0.001 0.000 0.331 358 Y C -0.020 175.863 175.900 -0.030 0.000 1.083 358 Y CA -0.727 57.354 58.100 -0.032 0.000 1.206 358 Y CB 0.478 38.921 38.460 -0.029 0.000 1.195 358 Y HN -0.052 nan 8.280 nan 0.000 0.497 359 R N 5.970 126.000 120.500 -0.783 0.000 2.473 359 R HA 0.085 4.426 4.340 0.002 0.000 0.303 359 R C 0.344 176.156 176.300 -0.812 0.000 1.002 359 R CA -0.552 55.160 56.100 -0.648 0.000 0.884 359 R CB 1.691 31.808 30.300 -0.305 0.000 1.173 359 R HN 0.911 nan 8.270 nan 0.000 0.464 360 Q N 1.102 120.460 119.800 -0.737 0.000 2.515 360 Q HA -0.089 4.252 4.340 0.002 0.000 0.212 360 Q C -0.415 175.440 176.000 -0.242 0.000 0.970 360 Q CA 1.402 56.967 55.803 -0.397 0.000 0.941 360 Q CB 0.190 28.855 28.738 -0.122 0.000 0.998 360 Q HN 0.473 nan 8.270 nan 0.000 0.518 361 D N 1.319 121.569 120.400 -0.250 0.000 2.218 361 D HA -0.107 4.534 4.640 0.002 0.000 0.204 361 D C 1.195 177.388 176.300 -0.179 0.000 0.976 361 D CA 1.059 54.955 54.000 -0.174 0.000 0.853 361 D CB 0.094 40.803 40.800 -0.150 0.000 0.939 361 D HN 0.366 nan 8.370 nan 0.000 0.481 362 L N -0.031 121.071 121.223 -0.201 0.000 2.640 362 L HA 0.176 4.517 4.340 0.002 0.000 0.230 362 L C 1.503 178.255 176.870 -0.196 0.000 1.123 362 L CA -0.081 54.655 54.840 -0.172 0.000 0.900 362 L CB 0.376 42.368 42.059 -0.112 0.000 1.146 362 L HN 0.050 nan 8.230 nan 0.000 0.484 363 V N -5.185 114.605 119.914 -0.207 0.000 3.090 363 V HA 0.231 4.352 4.120 0.002 0.000 0.237 363 V C 1.302 177.186 176.094 -0.351 0.000 1.209 363 V CA 0.238 62.412 62.300 -0.210 0.000 1.209 363 V CB 0.064 31.870 31.823 -0.028 0.000 0.971 363 V HN 0.287 nan 8.190 nan 0.000 0.477 364 S N 0.940 116.513 115.700 -0.212 0.000 2.576 364 S HA 0.494 4.965 4.470 0.002 0.000 0.272 364 S C -0.500 173.944 174.600 -0.260 0.000 1.352 364 S CA -0.159 57.974 58.200 -0.111 0.000 1.021 364 S CB 0.110 63.297 63.200 -0.022 0.000 0.887 364 S HN 0.373 nan 8.310 nan 0.000 0.542 371 Y N -0.322 119.934 120.300 -0.073 0.000 2.952 371 Y HA 0.625 5.176 4.550 0.002 0.000 0.346 371 Y C -2.034 173.832 175.900 -0.056 0.000 1.388 371 Y CA -0.899 57.165 58.100 -0.061 0.000 1.097 371 Y CB 0.394 38.812 38.460 -0.070 0.000 1.732 371 Y HN 0.126 nan 8.280 nan 0.000 0.431 372 D N -0.842 119.472 120.400 -0.143 0.000 2.671 372 D HA 0.224 4.865 4.640 0.002 0.000 0.232 372 D C 0.219 176.438 176.300 -0.134 0.000 1.114 372 D CA -0.813 53.028 54.000 -0.265 0.000 0.858 372 D CB 1.803 42.550 40.800 -0.089 0.000 1.544 372 D HN 0.554 nan 8.370 nan 0.000 0.471 373 Q N 1.220 120.913 119.800 -0.179 0.000 2.294 373 Q HA -0.358 3.983 4.340 0.002 0.000 0.215 373 Q C 1.527 177.592 176.000 0.108 0.000 1.000 373 Q CA 1.857 57.659 55.803 -0.001 0.000 0.916 373 Q CB -0.549 28.187 28.738 -0.003 0.000 0.932 373 Q HN 0.756 nan 8.270 nan 0.000 0.420 374 K N 0.786 121.234 120.400 0.081 0.000 2.097 374 K HA -0.174 4.147 4.320 0.002 0.000 0.206 374 K C 1.396 178.075 176.600 0.132 0.000 1.049 374 K CA 1.505 57.846 56.287 0.091 0.000 0.933 374 K CB 0.070 32.606 32.500 0.061 0.000 0.717 374 K HN 0.053 nan 8.250 nan 0.000 0.442 375 D N 0.555 121.072 120.400 0.195 0.000 2.144 375 D HA -0.139 4.501 4.640 0.002 0.000 0.199 375 D C 1.796 178.191 176.300 0.159 0.000 0.984 375 D CA 1.326 55.431 54.000 0.175 0.000 0.834 375 D CB -0.247 40.683 40.800 0.217 0.000 0.955 375 D HN 0.381 nan 8.370 nan 0.000 0.465 376 A N 0.939 123.903 122.820 0.240 0.000 1.948 376 A HA -0.261 4.060 4.320 0.002 0.000 0.220 376 A C 2.115 179.825 177.584 0.210 0.000 1.177 376 A CA 1.964 54.127 52.037 0.211 0.000 0.636 376 A CB -0.620 18.541 19.000 0.268 0.000 0.815 376 A HN 0.316 nan 8.150 nan 0.000 0.449 377 E N -0.642 119.653 120.200 0.158 0.000 2.051 377 E HA -0.127 4.224 4.350 0.002 0.000 0.192 377 E C 2.107 178.774 176.600 0.111 0.000 0.991 377 E CA 1.107 57.579 56.400 0.120 0.000 0.799 377 E CB -0.459 29.292 29.700 0.085 0.000 0.748 377 E HN 0.508 nan 8.360 nan 0.000 0.449 378 G N 0.456 109.323 108.800 0.112 0.000 2.418 378 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 378 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 378 G C 1.351 176.314 174.900 0.106 0.000 1.158 378 G CA 0.690 45.843 45.100 0.089 0.000 0.771 378 G HN 0.373 nan 8.290 nan 0.000 0.545 379 F N 1.573 121.517 119.950 -0.010 0.000 2.065 379 F HA -0.149 4.379 4.527 0.002 0.000 0.298 379 F C 2.448 178.241 175.800 -0.011 0.000 1.112 379 F CA 1.238 59.222 58.000 -0.026 0.000 1.212 379 F CB -0.136 38.833 39.000 -0.051 0.000 0.975 379 F HN 0.021 nan 8.300 nan 0.000 0.476 380 I N 0.613 121.219 120.570 0.060 0.000 2.163 380 I HA -0.281 3.890 4.170 0.002 0.000 0.243 380 I C 2.337 178.399 176.117 -0.092 0.000 1.085 380 I CA 1.381 62.652 61.300 -0.048 0.000 1.347 380 I CB -1.465 36.574 38.000 0.065 0.000 1.044 380 I HN 0.159 nan 8.210 nan 0.000 0.408 381 K N 0.617 120.995 120.400 -0.036 0.000 2.032 381 K HA -0.146 4.175 4.320 0.002 0.000 0.209 381 K C 2.082 178.639 176.600 -0.073 0.000 1.048 381 K CA 1.224 57.488 56.287 -0.037 0.000 0.927 381 K CB -0.489 32.006 32.500 -0.008 0.000 0.712 381 K HN 0.252 nan 8.250 nan 0.000 0.441 382 I N 1.899 122.411 120.570 -0.096 0.000 2.179 382 I HA -0.246 3.925 4.170 0.002 0.000 0.242 382 I C 2.372 178.392 176.117 -0.162 0.000 1.088 382 I CA 1.359 62.592 61.300 -0.112 0.000 1.357 382 I CB -1.230 36.706 38.000 -0.107 0.000 1.051 382 I HN 0.231 nan 8.210 nan 0.000 0.409 383 Q N 0.464 120.098 119.800 -0.277 0.000 2.181 383 Q HA -0.125 4.216 4.340 0.002 0.000 0.205 383 Q C 2.252 178.153 176.000 -0.164 0.000 0.980 383 Q CA 1.836 57.465 55.803 -0.290 0.000 0.862 383 Q CB -0.337 28.116 28.738 -0.474 0.000 0.905 383 Q HN 0.580 nan 8.270 nan 0.000 0.429 384 A N 0.240 122.984 122.820 -0.127 0.000 2.123 384 A HA -0.036 4.285 4.320 0.002 0.000 0.214 384 A C 1.995 179.545 177.584 -0.057 0.000 1.152 384 A CA 0.198 52.190 52.037 -0.075 0.000 0.728 384 A CB -0.278 18.690 19.000 -0.054 0.000 0.814 384 A HN 0.279 nan 8.150 nan 0.000 0.464 385 L N 1.599 122.785 121.223 -0.060 0.000 1.978 385 L HA -0.280 4.061 4.340 0.002 0.000 0.218 385 L C 2.689 179.537 176.870 -0.037 0.000 1.075 385 L CA 2.858 57.672 54.840 -0.043 0.000 0.767 385 L CB -0.767 41.266 42.059 -0.043 0.000 0.890 385 L HN 0.628 nan 8.230 nan 0.000 0.434 386 R N -0.610 119.865 120.500 -0.041 0.000 2.105 386 R HA -0.166 4.175 4.340 0.002 0.000 0.239 386 R C 2.183 178.467 176.300 -0.028 0.000 1.135 386 R CA 1.975 58.056 56.100 -0.032 0.000 0.967 386 R CB -1.017 29.263 30.300 -0.034 0.000 0.861 386 R HN 0.487 nan 8.270 nan 0.000 0.442 387 L N 0.383 121.587 121.223 -0.031 0.000 2.093 387 L HA -0.035 4.306 4.340 0.002 0.000 0.208 387 L C 2.883 179.741 176.870 -0.020 0.000 1.085 387 L CA 1.358 56.183 54.840 -0.025 0.000 0.755 387 L CB -0.414 41.629 42.059 -0.027 0.000 0.904 387 L HN 0.212 nan 8.230 nan 0.000 0.435 388 R N -0.426 120.061 120.500 -0.021 0.000 2.075 388 R HA -0.106 4.235 4.340 0.002 0.000 0.232 388 R C 2.296 178.588 176.300 -0.014 0.000 1.126 388 R CA 1.098 57.188 56.100 -0.016 0.000 0.963 388 R CB -0.400 29.890 30.300 -0.016 0.000 0.858 388 R HN 0.156 nan 8.270 nan 0.000 0.435 389 V N 1.130 121.035 119.914 -0.015 0.000 2.287 389 V HA -0.303 3.818 4.120 0.002 0.000 0.248 389 V C 2.505 178.592 176.094 -0.011 0.000 1.053 389 V CA 1.930 64.222 62.300 -0.013 0.000 1.027 389 V CB -0.608 31.206 31.823 -0.015 0.000 0.646 389 V HN 0.350 nan 8.190 nan 0.000 0.447 390 R N 0.183 120.675 120.500 -0.012 0.000 2.083 390 R HA -0.211 4.130 4.340 0.002 0.000 0.237 390 R C 2.321 178.616 176.300 -0.008 0.000 1.137 390 R CA 1.906 58.000 56.100 -0.010 0.000 0.951 390 R CB -0.493 29.800 30.300 -0.012 0.000 0.851 390 R HN 0.490 nan 8.270 nan 0.000 0.434 391 A N 1.152 123.967 122.820 -0.009 0.000 1.877 391 A HA -0.139 4.182 4.320 0.002 0.000 0.216 391 A C 2.272 179.853 177.584 -0.006 0.000 1.186 391 A CA 1.340 53.373 52.037 -0.007 0.000 0.620 391 A CB -0.584 18.412 19.000 -0.007 0.000 0.822 391 A HN 0.352 nan 8.150 nan 0.000 0.443 392 L N -0.595 120.624 121.223 -0.006 0.000 2.017 392 L HA -0.179 4.162 4.340 0.002 0.000 0.208 392 L C 2.553 179.420 176.870 -0.005 0.000 1.073 392 L CA 1.247 56.084 54.840 -0.005 0.000 0.745 392 L CB -0.724 41.332 42.059 -0.006 0.000 0.894 392 L HN 0.246 nan 8.230 nan 0.000 0.432 393 V N -0.443 119.468 119.914 -0.006 0.000 2.287 393 V HA -0.248 3.873 4.120 0.002 0.000 0.248 393 V C 2.386 178.478 176.094 -0.004 0.000 1.053 393 V CA 1.609 63.906 62.300 -0.005 0.000 1.027 393 V CB -0.511 31.309 31.823 -0.006 0.000 0.646 393 V HN 0.431 nan 8.190 nan 0.000 0.447 394 E N -0.393 119.804 120.200 -0.005 0.000 2.463 394 E HA -0.061 4.290 4.350 0.002 0.000 0.201 394 E C 0.889 177.487 176.600 -0.003 0.000 1.045 394 E CA 0.147 56.545 56.400 -0.004 0.000 0.872 394 E CB -0.156 29.542 29.700 -0.004 0.000 0.797 394 E HN 0.547 nan 8.360 nan 0.000 0.538 395 R N 0.000 120.498 120.500 -0.003 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 395 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535