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 3pd6_1_D DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAX DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.439 174.600 -0.269 0.000 1.055 30 S CA 0.000 58.063 58.200 -0.228 0.000 1.107 30 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 31 S N -0.731 114.806 115.700 -0.270 0.000 2.627 31 S HA 0.698 5.167 4.470 -0.001 0.000 0.283 31 S C -0.062 174.304 174.600 -0.389 0.000 1.127 31 S CA -0.579 57.429 58.200 -0.320 0.000 0.863 31 S CB 0.610 63.749 63.200 -0.101 0.000 1.121 31 S HN 0.411 nan 8.310 nan 0.000 0.479 32 W N 0.761 121.813 121.300 -0.414 0.000 2.425 32 W HA 0.125 4.784 4.660 -0.001 0.000 0.277 32 W C 0.801 176.911 176.519 -0.682 0.000 1.231 32 W CA 0.121 56.987 57.345 -0.798 0.000 1.248 32 W CB -0.018 28.567 29.460 -1.458 0.000 1.117 32 W HN 0.726 nan 8.180 nan 0.000 0.568 33 W N -1.524 119.896 121.300 0.200 0.000 2.684 33 W HA 0.211 4.870 4.660 -0.001 0.000 0.381 33 W C 1.682 178.272 176.519 0.119 0.000 0.975 33 W CA -0.190 57.243 57.345 0.147 0.000 1.789 33 W CB -0.550 28.990 29.460 0.134 0.000 1.161 33 W HN -0.410 nan 8.180 nan 0.000 0.564 34 T N -0.164 114.535 114.554 0.242 0.000 2.718 34 T HA -0.308 4.042 4.350 -0.001 0.000 0.266 34 T C 1.064 175.979 174.700 0.359 0.000 1.033 34 T CA 1.804 64.046 62.100 0.237 0.000 1.151 34 T CB -0.397 68.573 68.868 0.171 0.000 0.853 34 T HN 0.432 nan 8.240 nan 0.000 0.466 35 H N -0.706 118.444 119.070 0.133 0.000 2.539 35 H HA 0.266 4.821 4.556 -0.001 0.000 0.269 35 H C 0.210 175.609 175.328 0.117 0.000 0.980 35 H CA -0.549 55.563 56.048 0.107 0.000 1.152 35 H CB 0.392 30.209 29.762 0.092 0.000 1.407 35 H HN 0.148 nan 8.280 nan 0.000 0.564 36 V N 2.673 122.748 119.914 0.267 0.000 2.439 36 V HA -0.022 4.097 4.120 -0.001 0.000 0.271 36 V C 0.369 176.525 176.094 0.104 0.000 1.040 36 V CA 0.281 62.687 62.300 0.176 0.000 1.002 36 V CB 0.823 32.747 31.823 0.168 0.000 1.000 36 V HN 0.313 nan 8.190 nan 0.000 0.477 37 E N 3.518 123.756 120.200 0.064 0.000 2.266 37 E HA 0.323 4.673 4.350 -0.001 0.000 0.277 37 E C -0.076 176.536 176.600 0.020 0.000 1.018 37 E CA -0.993 55.428 56.400 0.034 0.000 0.840 37 E CB 1.425 31.136 29.700 0.019 0.000 1.082 37 E HN 0.594 nan 8.360 nan 0.000 0.395 38 M N 2.630 122.239 119.600 0.015 0.000 2.290 38 M HA 0.033 4.512 4.480 -0.001 0.000 0.356 38 M C 0.283 176.583 176.300 0.000 0.000 1.448 38 M CA 0.381 55.685 55.300 0.006 0.000 0.993 38 M CB 0.217 32.822 32.600 0.008 0.000 1.934 38 M HN 0.523 nan 8.290 nan 0.000 0.461 39 G N 6.229 115.025 108.800 -0.006 0.000 2.636 39 G HA2 0.412 4.371 3.960 -0.001 0.000 0.246 39 G HA3 0.412 4.371 3.960 -0.001 0.000 0.246 39 G C -2.393 172.503 174.900 -0.008 0.000 1.216 39 G CA -1.077 44.017 45.100 -0.010 0.000 0.854 39 G HN 0.703 nan 8.290 nan 0.000 0.572 40 P HA 0.206 nan 4.420 nan 0.000 0.268 40 P C -2.413 174.883 177.300 -0.007 0.000 1.205 40 P CA -0.882 62.214 63.100 -0.007 0.000 0.771 40 P CB 0.366 32.060 31.700 -0.009 0.000 0.858 41 P HA 0.171 nan 4.420 nan 0.000 0.282 41 P C -0.463 176.837 177.300 0.000 0.000 1.274 41 P CA -0.082 63.018 63.100 0.000 0.000 0.770 41 P CB 0.222 31.925 31.700 0.005 0.000 0.867 42 D N 4.998 125.396 120.400 -0.003 0.000 2.450 42 D HA 0.010 4.650 4.640 -0.001 0.000 0.247 42 D C -1.293 175.011 176.300 0.006 0.000 1.162 42 D CA -1.127 52.871 54.000 -0.003 0.000 0.879 42 D CB 0.655 41.450 40.800 -0.008 0.000 1.163 42 D HN 0.196 nan 8.370 nan 0.000 0.472 43 P HA 0.067 nan 4.420 nan 0.000 0.230 43 P C 1.348 178.665 177.300 0.027 0.000 1.168 43 P CA 0.367 63.479 63.100 0.020 0.000 0.793 43 P CB 0.175 31.886 31.700 0.018 0.000 0.851 44 I N -1.011 119.572 120.570 0.022 0.000 3.010 44 I HA -0.127 4.043 4.170 -0.001 0.000 0.271 44 I C 1.412 177.542 176.117 0.021 0.000 1.293 44 I CA 1.019 62.335 61.300 0.027 0.000 1.452 44 I CB -0.077 37.941 38.000 0.030 0.000 1.082 44 I HN -0.048 nan 8.210 nan 0.000 0.484 45 L N -1.149 120.085 121.223 0.019 0.000 3.386 45 L HA 0.360 4.700 4.340 -0.001 0.000 0.307 45 L C 1.496 178.377 176.870 0.019 0.000 1.235 45 L CA 0.256 55.105 54.840 0.015 0.000 1.056 45 L CB 0.670 42.737 42.059 0.013 0.000 1.453 45 L HN -0.051 nan 8.230 nan 0.000 0.615 46 G N -1.446 107.370 108.800 0.026 0.000 2.719 46 G HA2 0.108 4.068 3.960 -0.001 0.000 0.211 46 G HA3 0.108 4.068 3.960 -0.001 0.000 0.211 46 G C 1.044 175.973 174.900 0.048 0.000 1.140 46 G CA 0.939 46.059 45.100 0.034 0.000 0.790 46 G HN 0.132 nan 8.290 nan 0.000 0.529 47 V N 0.492 120.436 119.914 0.051 0.000 2.326 47 V HA -0.061 4.058 4.120 -0.001 0.000 0.238 47 V C 2.938 179.028 176.094 -0.008 0.000 1.038 47 V CA 2.110 64.454 62.300 0.073 0.000 1.032 47 V CB -0.790 31.101 31.823 0.114 0.000 0.675 47 V HN 0.267 nan 8.190 nan 0.000 0.467 48 T N -0.282 114.257 114.554 -0.026 0.000 2.802 48 T HA -0.283 4.066 4.350 -0.001 0.000 0.269 48 T C 1.785 176.497 174.700 0.021 0.000 1.062 48 T CA 2.171 64.238 62.100 -0.055 0.000 1.133 48 T CB -0.133 68.707 68.868 -0.048 0.000 0.852 48 T HN 0.551 nan 8.240 nan 0.000 0.485 49 E N 0.710 120.919 120.200 0.016 0.000 2.016 49 E HA 0.030 4.380 4.350 -0.001 0.000 0.190 49 E C 2.370 178.971 176.600 0.002 0.000 0.985 49 E CA 1.083 57.495 56.400 0.021 0.000 0.802 49 E CB -0.420 29.292 29.700 0.019 0.000 0.762 49 E HN 0.390 nan 8.360 nan 0.000 0.448 50 A N 0.302 123.115 122.820 -0.010 0.000 1.986 50 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 50 A C 2.157 179.650 177.584 -0.152 0.000 1.171 50 A CA 1.642 53.671 52.037 -0.014 0.000 0.640 50 A CB -1.062 18.001 19.000 0.105 0.000 0.811 50 A HN 0.575 nan 8.150 nan 0.000 0.451 51 F N 0.231 119.807 119.950 -0.623 0.000 2.234 51 F HA -0.089 4.438 4.527 -0.001 0.000 0.299 51 F C 2.013 177.621 175.800 -0.319 0.000 1.087 51 F CA 1.770 59.240 58.000 -0.882 0.000 1.340 51 F CB 0.006 38.368 39.000 -1.063 0.000 1.031 51 F HN -0.024 nan 8.300 nan 0.000 0.500 52 K N 1.040 121.311 120.400 -0.214 0.000 2.057 52 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 52 K C 1.987 178.447 176.600 -0.234 0.000 1.049 52 K CA 1.525 57.667 56.287 -0.241 0.000 0.931 52 K CB -0.388 32.095 32.500 -0.029 0.000 0.714 52 K HN 0.409 nan 8.250 nan 0.000 0.440 53 R N 0.823 121.234 120.500 -0.149 0.000 2.275 53 R HA 0.004 4.344 4.340 -0.001 0.000 0.199 53 R C 0.390 176.638 176.300 -0.088 0.000 0.989 53 R CA 0.004 56.049 56.100 -0.091 0.000 1.016 53 R CB -0.060 30.216 30.300 -0.040 0.000 0.918 53 R HN 0.067 nan 8.270 nan 0.000 0.473 54 D N 1.092 121.418 120.400 -0.124 0.000 2.348 54 D HA -0.014 4.626 4.640 -0.001 0.000 0.253 54 D C 0.684 176.922 176.300 -0.104 0.000 1.161 54 D CA 0.277 54.239 54.000 -0.064 0.000 0.876 54 D CB 1.314 42.129 40.800 0.025 0.000 1.160 54 D HN 0.110 nan 8.370 nan 0.000 0.459 55 T N 0.365 114.886 114.554 -0.055 0.000 3.092 55 T HA 0.074 4.424 4.350 -0.001 0.000 0.258 55 T C 0.788 175.464 174.700 -0.039 0.000 1.031 55 T CA -0.756 61.309 62.100 -0.058 0.000 0.925 55 T CB -0.206 68.635 68.868 -0.045 0.000 1.036 55 T HN 0.278 nan 8.240 nan 0.000 0.544 56 N N 2.800 121.489 118.700 -0.019 0.000 2.513 56 N HA 0.068 4.808 4.740 -0.001 0.000 0.268 56 N C 0.498 175.998 175.510 -0.017 0.000 1.180 56 N CA 0.182 53.226 53.050 -0.010 0.000 0.948 56 N CB 1.138 39.636 38.487 0.019 0.000 1.083 56 N HN 0.316 nan 8.380 nan 0.000 0.455 57 S N 2.004 117.686 115.700 -0.031 0.000 2.624 57 S HA 0.265 4.734 4.470 -0.001 0.000 0.246 57 S C 0.284 174.861 174.600 -0.039 0.000 1.072 57 S CA -0.567 57.613 58.200 -0.034 0.000 1.045 57 S CB -0.158 63.017 63.200 -0.042 0.000 0.851 57 S HN 0.621 nan 8.310 nan 0.000 0.480 58 K N 1.818 122.185 120.400 -0.055 0.000 2.372 58 K HA 0.113 4.433 4.320 -0.001 0.000 0.200 58 K C 0.185 176.853 176.600 0.114 0.000 1.022 58 K CA -0.157 56.061 56.287 -0.114 0.000 1.125 58 K CB 0.278 32.483 32.500 -0.492 0.000 0.855 58 K HN 0.631 nan 8.250 nan 0.000 0.524 59 K N 0.991 121.496 120.400 0.174 0.000 2.382 59 K HA 0.213 4.533 4.320 -0.001 0.000 0.275 59 K C -0.259 176.618 176.600 0.462 0.000 1.009 59 K CA 0.192 56.679 56.287 0.333 0.000 0.970 59 K CB 0.751 33.413 32.500 0.269 0.000 0.934 59 K HN -0.134 nan 8.250 nan 0.000 0.479 60 M N 2.232 122.161 119.600 0.547 0.000 2.464 60 M HA 0.190 4.670 4.480 -0.001 0.000 0.308 60 M C -1.162 175.327 176.300 0.316 0.000 1.127 60 M CA -0.887 54.661 55.300 0.413 0.000 0.913 60 M CB 2.386 35.138 32.600 0.253 0.000 1.689 60 M HN 0.781 nan 8.290 nan 0.000 0.445 61 N N 2.930 121.581 118.700 -0.082 0.000 2.564 61 N HA 0.419 5.159 4.740 -0.001 0.000 0.248 61 N C -1.345 174.071 175.510 -0.157 0.000 0.986 61 N CA -0.324 52.502 53.050 -0.373 0.000 0.921 61 N CB 0.544 38.285 38.487 -1.243 0.000 1.136 61 N HN 0.680 nan 8.380 nan 0.000 0.509 62 L N 2.566 123.772 121.223 -0.029 0.000 3.036 62 L HA 0.467 4.806 4.340 -0.001 0.000 0.237 62 L C 1.311 178.210 176.870 0.049 0.000 1.319 62 L CA -0.316 54.528 54.840 0.006 0.000 1.112 62 L CB 0.549 42.623 42.059 0.025 0.000 1.480 62 L HN 0.689 nan 8.230 nan 0.000 0.506 63 G N -0.726 108.083 108.800 0.014 0.000 3.274 63 G HA2 0.087 4.046 3.960 -0.001 0.000 0.250 63 G HA3 0.087 4.046 3.960 -0.001 0.000 0.250 63 G C 0.160 175.102 174.900 0.070 0.000 1.024 63 G CA -0.006 45.130 45.100 0.061 0.000 0.840 63 G HN 0.090 nan 8.290 nan 0.000 0.522 64 V N 1.915 121.844 119.914 0.024 0.000 2.529 64 V HA 0.478 4.598 4.120 -0.001 0.000 0.292 64 V C 1.453 177.625 176.094 0.130 0.000 1.028 64 V CA 0.814 63.129 62.300 0.025 0.000 1.074 64 V CB 1.175 32.969 31.823 -0.048 0.000 0.958 64 V HN 0.142 nan 8.190 nan 0.000 0.481 65 G N 5.100 113.991 108.800 0.150 0.000 3.124 65 G HA2 0.500 4.459 3.960 -0.001 0.000 0.212 65 G HA3 0.500 4.459 3.960 -0.001 0.000 0.212 65 G C 0.305 175.328 174.900 0.206 0.000 1.181 65 G CA 0.536 45.804 45.100 0.280 0.000 0.803 65 G HN 1.251 nan 8.290 nan 0.000 0.529 66 A N -0.836 122.020 122.820 0.060 0.000 2.515 66 A HA 0.637 4.956 4.320 -0.001 0.000 0.296 66 A C -1.074 176.580 177.584 0.117 0.000 1.094 66 A CA -0.930 51.106 52.037 -0.000 0.000 0.718 66 A CB 1.096 19.785 19.000 -0.520 0.000 1.307 66 A HN 0.199 nan 8.150 nan 0.000 0.408 67 Y N 1.271 121.705 120.300 0.223 0.000 2.550 67 Y HA 0.430 4.979 4.550 -0.001 0.000 0.343 67 Y C 0.254 176.253 175.900 0.165 0.000 1.245 67 Y CA 0.930 59.205 58.100 0.290 0.000 1.462 67 Y CB 0.481 39.268 38.460 0.546 0.000 1.340 67 Y HN 0.599 nan 8.280 nan 0.000 0.604 68 R N 3.853 123.925 120.500 -0.713 0.000 2.651 68 R HA 0.204 4.543 4.340 -0.001 0.000 0.278 68 R C -1.078 174.748 176.300 -0.790 0.000 1.010 68 R CA -0.931 54.872 56.100 -0.496 0.000 0.896 68 R CB 1.239 31.375 30.300 -0.272 0.000 1.211 68 R HN 0.892 nan 8.270 nan 0.000 0.456 69 D N -0.488 119.720 120.400 -0.320 0.000 2.447 69 D HA 0.017 4.657 4.640 -0.001 0.000 0.265 69 D C 0.535 176.734 176.300 -0.169 0.000 1.250 69 D CA -0.371 53.495 54.000 -0.224 0.000 1.046 69 D CB 0.549 41.300 40.800 -0.082 0.000 1.095 69 D HN 0.395 nan 8.370 nan 0.000 0.555 70 D N -1.691 118.642 120.400 -0.111 0.000 2.309 70 D HA -0.128 4.512 4.640 -0.001 0.000 0.212 70 D C 0.629 176.902 176.300 -0.046 0.000 0.968 70 D CA 1.027 54.981 54.000 -0.075 0.000 0.882 70 D CB -0.241 40.527 40.800 -0.053 0.000 0.918 70 D HN 0.462 nan 8.370 nan 0.000 0.503 71 N N -1.176 117.505 118.700 -0.032 0.000 2.280 71 N HA 0.225 4.965 4.740 -0.001 0.000 0.192 71 N C 0.874 176.380 175.510 -0.007 0.000 1.109 71 N CA 0.431 53.476 53.050 -0.009 0.000 0.855 71 N CB 1.015 39.506 38.487 0.007 0.000 0.974 71 N HN 0.104 nan 8.380 nan 0.000 0.482 72 G N 0.830 109.609 108.800 -0.036 0.000 2.171 72 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.238 72 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.238 72 G C -0.355 174.536 174.900 -0.015 0.000 1.039 72 G CA -0.145 44.933 45.100 -0.037 0.000 0.759 72 G HN 0.148 nan 8.290 nan 0.000 0.501 73 K N -0.022 120.376 120.400 -0.002 0.000 2.203 73 K HA 0.496 4.816 4.320 -0.001 0.000 0.251 73 K C -2.598 174.049 176.600 0.078 0.000 0.944 73 K CA -2.072 54.239 56.287 0.040 0.000 0.829 73 K CB 2.105 34.642 32.500 0.061 0.000 1.125 73 K HN -0.064 nan 8.250 nan 0.000 0.430 74 P HA -0.087 nan 4.420 nan 0.000 0.266 74 P C -1.060 176.411 177.300 0.284 0.000 1.193 74 P CA 0.298 63.487 63.100 0.148 0.000 0.770 74 P CB 0.165 31.917 31.700 0.087 0.000 0.836 75 Y N 3.275 123.707 120.300 0.221 0.000 2.555 75 Y HA 0.346 4.896 4.550 -0.001 0.000 0.326 75 Y C -0.934 175.100 175.900 0.223 0.000 0.984 75 Y CA -1.065 57.185 58.100 0.249 0.000 1.298 75 Y CB 0.494 39.190 38.460 0.394 0.000 1.094 75 Y HN -0.009 nan 8.280 nan 0.000 0.500 76 V N 7.342 127.175 119.914 -0.135 0.000 2.446 76 V HA 0.031 4.150 4.120 -0.001 0.000 0.276 76 V C 0.181 175.967 176.094 -0.513 0.000 1.030 76 V CA -0.376 61.801 62.300 -0.206 0.000 1.033 76 V CB -0.089 31.691 31.823 -0.071 0.000 0.993 76 V HN 0.533 nan 8.190 nan 0.000 0.477 77 L N 9.584 130.508 121.223 -0.498 0.000 2.540 77 L HA 0.140 4.479 4.340 -0.001 0.000 0.276 77 L C -1.079 175.696 176.870 -0.158 0.000 1.212 77 L CA -0.667 53.926 54.840 -0.412 0.000 0.893 77 L CB 0.107 42.117 42.059 -0.082 0.000 1.138 77 L HN 0.419 nan 8.230 nan 0.000 0.491 78 P HA -0.118 nan 4.420 nan 0.000 0.220 78 P C 1.390 178.704 177.300 0.024 0.000 1.148 78 P CA 1.123 64.224 63.100 0.001 0.000 0.803 78 P CB 0.094 31.825 31.700 0.052 0.000 0.782 79 S N -1.088 114.648 115.700 0.060 0.000 2.399 79 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 79 S C 1.973 176.582 174.600 0.015 0.000 1.022 79 S CA 1.217 59.463 58.200 0.076 0.000 0.983 79 S CB -1.773 61.537 63.200 0.183 0.000 0.803 79 S HN -0.027 nan 8.310 nan 0.000 0.480 80 V N 2.686 122.591 119.914 -0.015 0.000 2.237 80 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 80 V C 2.986 179.053 176.094 -0.045 0.000 1.046 80 V CA 1.769 64.034 62.300 -0.057 0.000 1.007 80 V CB -0.739 31.040 31.823 -0.073 0.000 0.638 80 V HN 0.391 nan 8.190 nan 0.000 0.445 81 R N 0.335 120.814 120.500 -0.035 0.000 2.119 81 R HA -0.237 4.103 4.340 -0.001 0.000 0.246 81 R C 2.237 178.528 176.300 -0.014 0.000 1.146 81 R CA 1.953 58.040 56.100 -0.022 0.000 0.962 81 R CB -0.765 29.527 30.300 -0.013 0.000 0.863 81 R HN 0.536 nan 8.270 nan 0.000 0.442 82 K N 0.277 120.674 120.400 -0.006 0.000 1.978 82 K HA -0.112 4.207 4.320 -0.001 0.000 0.214 82 K C 2.122 178.714 176.600 -0.012 0.000 1.049 82 K CA 1.622 57.909 56.287 -0.001 0.000 0.939 82 K CB -0.263 32.245 32.500 0.014 0.000 0.721 82 K HN 0.140 nan 8.250 nan 0.000 0.441 83 A N 1.400 124.207 122.820 -0.022 0.000 1.903 83 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 83 A C 1.973 179.532 177.584 -0.043 0.000 1.191 83 A CA 2.152 54.166 52.037 -0.039 0.000 0.638 83 A CB -0.737 18.224 19.000 -0.065 0.000 0.823 83 A HN 0.531 nan 8.150 nan 0.000 0.451 84 E N -0.785 119.389 120.200 -0.044 0.000 2.118 84 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 84 E C 2.324 178.906 176.600 -0.030 0.000 0.992 84 E CA 1.012 57.387 56.400 -0.041 0.000 0.804 84 E CB -0.254 29.423 29.700 -0.039 0.000 0.741 84 E HN 0.654 nan 8.360 nan 0.000 0.458 85 A N 0.947 123.754 122.820 -0.022 0.000 1.929 85 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 85 A C 1.987 179.562 177.584 -0.016 0.000 1.176 85 A CA 1.003 53.030 52.037 -0.015 0.000 0.628 85 A CB -0.271 18.724 19.000 -0.009 0.000 0.816 85 A HN 0.165 nan 8.150 nan 0.000 0.444 86 Q N -0.609 119.181 119.800 -0.017 0.000 2.167 86 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 86 Q C 1.869 177.857 176.000 -0.021 0.000 0.970 86 Q CA 1.388 57.181 55.803 -0.016 0.000 0.855 86 Q CB -0.256 28.473 28.738 -0.015 0.000 0.911 86 Q HN 0.754 nan 8.270 nan 0.000 0.438 87 I N 0.283 120.836 120.570 -0.028 0.000 2.286 87 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 87 I C 2.382 178.482 176.117 -0.028 0.000 1.104 87 I CA 0.777 62.058 61.300 -0.032 0.000 1.397 87 I CB -0.332 37.642 38.000 -0.044 0.000 1.072 87 I HN 0.109 nan 8.210 nan 0.000 0.417 88 A N 0.855 123.660 122.820 -0.026 0.000 1.940 88 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 88 A C 2.448 180.021 177.584 -0.018 0.000 1.176 88 A CA 1.957 53.980 52.037 -0.022 0.000 0.631 88 A CB -0.832 18.156 19.000 -0.020 0.000 0.814 88 A HN 0.429 nan 8.150 nan 0.000 0.446 89 A N -0.979 121.832 122.820 -0.016 0.000 2.168 89 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 89 A C 1.933 179.510 177.584 -0.013 0.000 1.152 89 A CA 1.263 53.293 52.037 -0.012 0.000 0.716 89 A CB -0.282 18.712 19.000 -0.010 0.000 0.794 89 A HN 0.510 nan 8.150 nan 0.000 0.465 90 K N -0.610 119.781 120.400 -0.016 0.000 2.418 90 K HA -0.003 4.317 4.320 -0.001 0.000 0.195 90 K C 0.143 176.734 176.600 -0.016 0.000 1.035 90 K CA 0.282 56.560 56.287 -0.015 0.000 1.003 90 K CB -0.151 32.339 32.500 -0.017 0.000 0.793 90 K HN 0.624 nan 8.250 nan 0.000 0.494 91 N N 1.390 120.080 118.700 -0.017 0.000 2.725 91 N HA -0.187 4.553 4.740 -0.001 0.000 0.251 91 N C -0.937 174.561 175.510 -0.021 0.000 1.031 91 N CA -0.176 52.864 53.050 -0.018 0.000 0.720 91 N CB -0.815 37.663 38.487 -0.015 0.000 0.930 91 N HN 0.144 nan 8.380 nan 0.000 0.543 92 L N 0.919 122.128 121.223 -0.024 0.000 2.418 92 L HA 0.162 4.501 4.340 -0.001 0.000 0.265 92 L C 1.054 177.906 176.870 -0.030 0.000 1.143 92 L CA -0.567 54.258 54.840 -0.026 0.000 0.809 92 L CB 0.516 42.558 42.059 -0.028 0.000 1.124 92 L HN 0.322 nan 8.230 nan 0.000 0.456 93 D N 1.031 121.413 120.400 -0.030 0.000 2.372 93 D HA 0.024 4.664 4.640 -0.001 0.000 0.243 93 D C -0.265 176.007 176.300 -0.047 0.000 1.297 93 D CA -0.106 53.871 54.000 -0.038 0.000 0.958 93 D CB 0.553 41.332 40.800 -0.036 0.000 1.114 93 D HN 0.361 nan 8.370 nan 0.000 0.496 94 K N -0.504 119.858 120.400 -0.064 0.000 2.726 94 K HA 0.128 4.448 4.320 -0.001 0.000 0.209 94 K C -0.314 176.221 176.600 -0.108 0.000 1.082 94 K CA -0.515 55.726 56.287 -0.077 0.000 1.081 94 K CB 0.464 32.915 32.500 -0.081 0.000 0.830 94 K HN 0.342 nan 8.250 nan 0.000 0.470 95 E N 0.470 120.617 120.200 -0.089 0.000 2.409 95 E HA 0.018 4.368 4.350 -0.001 0.000 0.257 95 E C -0.153 176.423 176.600 -0.041 0.000 1.150 95 E CA 0.041 56.376 56.400 -0.108 0.000 0.942 95 E CB 0.316 29.987 29.700 -0.048 0.000 0.979 95 E HN 0.034 nan 8.360 nan 0.000 0.447 96 Y N 0.528 120.827 120.300 -0.002 0.000 2.610 96 Y HA -0.026 4.524 4.550 -0.000 0.000 0.332 96 Y C 1.026 176.929 175.900 0.004 0.000 1.201 96 Y CA 0.223 58.324 58.100 0.003 0.000 1.465 96 Y CB 0.033 38.498 38.460 0.008 0.000 1.283 96 Y HN 0.224 nan 8.280 nan 0.000 0.563 97 L N 5.975 127.314 121.223 0.193 0.000 2.473 97 L HA 0.152 4.492 4.340 -0.001 0.000 0.268 97 L C -1.742 175.182 176.870 0.091 0.000 1.215 97 L CA -1.858 53.047 54.840 0.109 0.000 0.823 97 L CB -0.029 42.076 42.059 0.076 0.000 1.099 97 L HN 0.456 nan 8.230 nan 0.000 0.483 98 P HA 0.002 nan 4.420 nan 0.000 0.270 98 P C 0.921 178.241 177.300 0.033 0.000 1.221 98 P CA 0.018 63.139 63.100 0.035 0.000 0.788 98 P CB 0.522 32.242 31.700 0.034 0.000 0.904 99 I N 0.243 120.815 120.570 0.004 0.000 2.248 99 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 99 I C 2.155 178.299 176.117 0.045 0.000 1.107 99 I CA 2.159 63.456 61.300 -0.005 0.000 1.373 99 I CB -0.899 37.077 38.000 -0.040 0.000 1.055 99 I HN 0.491 nan 8.210 nan 0.000 0.418 100 G N -0.084 108.748 108.800 0.054 0.000 2.985 100 G HA2 0.418 4.378 3.960 -0.001 0.000 0.209 100 G HA3 0.418 4.378 3.960 -0.001 0.000 0.209 100 G C 0.781 175.752 174.900 0.118 0.000 1.165 100 G CA 0.456 45.608 45.100 0.087 0.000 0.776 100 G HN 0.658 nan 8.290 nan 0.000 0.541 101 G N -0.521 108.341 108.800 0.103 0.000 2.660 101 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.247 101 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.247 101 G C -0.484 174.475 174.900 0.100 0.000 1.328 101 G CA -0.407 44.756 45.100 0.104 0.000 0.884 101 G HN 0.803 nan 8.290 nan 0.000 0.531 102 L N 1.582 122.863 121.223 0.096 0.000 2.530 102 L HA 0.565 4.905 4.340 -0.001 0.000 0.273 102 L C 2.130 179.082 176.870 0.138 0.000 1.141 102 L CA 1.520 56.416 54.840 0.093 0.000 0.905 102 L CB 0.231 42.323 42.059 0.055 0.000 1.202 102 L HN 1.746 nan 8.230 nan 0.000 0.473 103 A N 4.882 127.753 122.820 0.085 0.000 1.903 103 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 103 A C 1.920 179.543 177.584 0.065 0.000 1.191 103 A CA 1.939 54.016 52.037 0.066 0.000 0.638 103 A CB -0.606 18.417 19.000 0.038 0.000 0.823 103 A HN 0.877 nan 8.150 nan 0.000 0.451 104 E N -1.164 119.074 120.200 0.064 0.000 2.208 104 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 104 E C 1.863 178.498 176.600 0.058 0.000 0.988 104 E CA 1.306 57.734 56.400 0.046 0.000 0.828 104 E CB -0.534 29.184 29.700 0.031 0.000 0.763 104 E HN 0.653 nan 8.360 nan 0.000 0.478 105 F N 1.741 121.661 119.950 -0.050 0.000 2.163 105 F HA -0.083 4.444 4.527 -0.001 0.000 0.297 105 F C 2.182 177.955 175.800 -0.045 0.000 1.094 105 F CA 1.105 59.053 58.000 -0.086 0.000 1.290 105 F CB -0.440 38.486 39.000 -0.123 0.000 1.017 105 F HN 0.052 nan 8.300 nan 0.000 0.483 106 C N 1.027 120.266 119.300 -0.102 0.000 2.432 106 C HA -0.152 4.308 4.460 -0.001 0.000 0.277 106 C C 2.767 177.672 174.990 -0.142 0.000 1.249 106 C CA 1.529 60.442 59.018 -0.174 0.000 1.725 106 C CB -1.160 26.602 27.740 0.038 0.000 2.028 106 C HN 0.566 nan 8.230 nan 0.000 0.477 107 K N 1.192 121.566 120.400 -0.044 0.000 2.026 107 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 107 K C 2.096 178.648 176.600 -0.079 0.000 1.048 107 K CA 1.657 57.947 56.287 0.005 0.000 0.929 107 K CB -0.353 32.166 32.500 0.031 0.000 0.713 107 K HN 0.373 nan 8.250 nan 0.000 0.439 108 A N 0.080 122.830 122.820 -0.116 0.000 1.972 108 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 108 A C 2.155 179.634 177.584 -0.175 0.000 1.169 108 A CA 2.064 54.028 52.037 -0.122 0.000 0.635 108 A CB -0.681 18.258 19.000 -0.101 0.000 0.810 108 A HN 0.418 nan 8.150 nan 0.000 0.446 109 S N -0.895 114.609 115.700 -0.327 0.000 2.395 109 S HA 0.130 4.599 4.470 -0.001 0.000 0.225 109 S C 2.175 176.659 174.600 -0.194 0.000 1.027 109 S CA 1.170 59.188 58.200 -0.302 0.000 0.965 109 S CB -0.376 62.418 63.200 -0.677 0.000 0.812 109 S HN 0.745 nan 8.310 nan 0.000 0.482 110 A N 1.270 123.963 122.820 -0.212 0.000 1.877 110 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 110 A C 1.901 179.322 177.584 -0.272 0.000 1.186 110 A CA 1.696 53.571 52.037 -0.271 0.000 0.620 110 A CB -0.806 17.957 19.000 -0.395 0.000 0.822 110 A HN 0.652 nan 8.150 nan 0.000 0.443 111 E N -0.782 119.291 120.200 -0.212 0.000 2.130 111 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 111 E C 1.908 178.445 176.600 -0.105 0.000 0.998 111 E CA 1.324 57.632 56.400 -0.154 0.000 0.806 111 E CB -0.264 29.378 29.700 -0.096 0.000 0.738 111 E HN 0.558 nan 8.360 nan 0.000 0.459 112 L N 0.639 121.818 121.223 -0.074 0.000 2.005 112 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 112 L C 2.204 179.036 176.870 -0.064 0.000 1.072 112 L CA 2.081 56.914 54.840 -0.010 0.000 0.744 112 L CB -0.589 41.512 42.059 0.070 0.000 0.895 112 L HN 0.042 nan 8.230 nan 0.000 0.433 113 A N -0.784 121.964 122.820 -0.119 0.000 1.933 113 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 113 A C 2.075 179.548 177.584 -0.185 0.000 1.175 113 A CA 2.186 54.125 52.037 -0.163 0.000 0.628 113 A CB -0.603 18.278 19.000 -0.200 0.000 0.814 113 A HN 0.529 nan 8.150 nan 0.000 0.444 114 L N -2.323 118.782 121.223 -0.196 0.000 2.920 114 L HA 0.400 4.739 4.340 -0.001 0.000 0.257 114 L C 0.876 177.649 176.870 -0.161 0.000 1.150 114 L CA 0.204 54.919 54.840 -0.209 0.000 0.959 114 L CB 0.043 41.941 42.059 -0.269 0.000 1.321 114 L HN 0.557 nan 8.230 nan 0.000 0.555 115 G N 1.158 109.881 108.800 -0.128 0.000 2.879 115 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 115 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 115 G C 0.280 175.121 174.900 -0.097 0.000 1.115 115 G CA -0.136 44.910 45.100 -0.090 0.000 0.770 115 G HN 0.220 nan 8.290 nan 0.000 0.601 116 E N 0.638 120.797 120.200 -0.069 0.000 2.147 116 E HA -0.194 4.156 4.350 -0.001 0.000 0.199 116 E C 1.661 178.223 176.600 -0.064 0.000 1.005 116 E CA 1.425 57.786 56.400 -0.064 0.000 0.810 116 E CB -0.011 29.667 29.700 -0.036 0.000 0.736 116 E HN 0.513 nan 8.360 nan 0.000 0.460 117 N N 1.194 119.861 118.700 -0.055 0.000 2.268 117 N HA -0.024 4.715 4.740 -0.001 0.000 0.204 117 N C 0.016 175.491 175.510 -0.059 0.000 1.124 117 N CA -0.079 52.943 53.050 -0.047 0.000 0.838 117 N CB -0.008 38.461 38.487 -0.030 0.000 0.994 117 N HN 0.130 nan 8.380 nan 0.000 0.489 118 N N 2.324 120.971 118.700 -0.088 0.000 2.412 118 N HA -0.113 4.627 4.740 -0.001 0.000 0.254 118 N C 1.256 176.716 175.510 -0.083 0.000 1.232 118 N CA 0.346 53.334 53.050 -0.103 0.000 0.880 118 N CB 1.119 39.513 38.487 -0.153 0.000 1.076 118 N HN 0.213 nan 8.380 nan 0.000 0.458 119 E N 3.518 123.676 120.200 -0.069 0.000 2.070 119 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 119 E C 1.418 177.998 176.600 -0.035 0.000 1.004 119 E CA 1.472 57.844 56.400 -0.045 0.000 0.805 119 E CB -0.123 29.551 29.700 -0.044 0.000 0.744 119 E HN 0.506 nan 8.360 nan 0.000 0.451 120 V N 1.754 121.633 119.914 -0.058 0.000 2.252 120 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 120 V C 2.757 178.852 176.094 0.002 0.000 1.056 120 V CA 2.096 64.376 62.300 -0.032 0.000 1.022 120 V CB -0.653 31.108 31.823 -0.103 0.000 0.641 120 V HN 0.284 nan 8.190 nan 0.000 0.445 121 L N -0.794 120.337 121.223 -0.153 0.000 2.141 121 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 121 L C 2.503 179.404 176.870 0.052 0.000 1.094 121 L CA 1.517 56.267 54.840 -0.150 0.000 0.763 121 L CB -0.638 41.250 42.059 -0.286 0.000 0.908 121 L HN 0.295 nan 8.230 nan 0.000 0.437 122 K N 0.017 120.424 120.400 0.011 0.000 2.228 122 K HA -0.047 4.272 4.320 -0.001 0.000 0.202 122 K C 2.202 178.831 176.600 0.049 0.000 1.051 122 K CA 1.422 57.726 56.287 0.027 0.000 0.960 122 K CB 0.001 32.502 32.500 0.001 0.000 0.743 122 K HN 0.339 nan 8.250 nan 0.000 0.458 123 S N -0.440 115.295 115.700 0.059 0.000 2.528 123 S HA 0.103 4.572 4.470 -0.001 0.000 0.219 123 S C 1.378 176.021 174.600 0.073 0.000 0.985 123 S CA 0.271 58.503 58.200 0.053 0.000 0.914 123 S CB 0.288 63.511 63.200 0.038 0.000 0.776 123 S HN 0.385 nan 8.310 nan 0.000 0.526 124 G N 2.960 111.852 108.800 0.154 0.000 2.176 124 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.252 124 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.252 124 G C 0.252 175.177 174.900 0.042 0.000 1.024 124 G CA 0.111 45.286 45.100 0.127 0.000 0.755 124 G HN 0.845 nan 8.290 nan 0.000 0.507 125 R N -0.707 119.904 120.500 0.186 0.000 4.394 125 R HA 0.578 4.918 4.340 -0.001 0.000 0.257 125 R C 0.168 176.584 176.300 0.193 0.000 1.727 125 R CA -0.140 56.027 56.100 0.111 0.000 1.497 125 R CB -0.447 29.899 30.300 0.077 0.000 1.406 125 R HN 0.927 nan 8.270 nan 0.000 0.745 126 F N -2.811 117.107 119.950 -0.053 0.000 2.713 126 F HA 0.605 5.132 4.527 -0.001 0.000 0.311 126 F C -1.974 173.782 175.800 -0.074 0.000 1.141 126 F CA -1.680 56.275 58.000 -0.075 0.000 0.939 126 F CB 1.251 40.194 39.000 -0.096 0.000 1.325 126 F HN -0.200 nan 8.300 nan 0.000 0.453 127 V N 1.508 121.320 119.914 -0.170 0.000 2.577 127 V HA 0.733 4.852 4.120 -0.001 0.000 0.303 127 V C -1.132 174.962 176.094 -0.000 0.000 1.042 127 V CA -0.055 62.108 62.300 -0.228 0.000 0.872 127 V CB 1.966 33.684 31.823 -0.175 0.000 0.998 127 V HN 1.053 nan 8.190 nan 0.000 0.423 128 T N 6.371 120.965 114.554 0.067 0.000 2.797 128 T HA 0.648 4.998 4.350 -0.001 0.000 0.279 128 T C -0.506 174.242 174.700 0.079 0.000 0.991 128 T CA -0.333 61.822 62.100 0.092 0.000 0.979 128 T CB 1.446 70.395 68.868 0.135 0.000 0.943 128 T HN 1.035 nan 8.240 nan 0.000 0.444 129 V N 1.748 121.739 119.914 0.128 0.000 2.680 129 V HA 0.609 4.729 4.120 -0.001 0.000 0.309 129 V C -0.261 175.984 176.094 0.252 0.000 1.052 129 V CA -1.168 61.238 62.300 0.176 0.000 0.908 129 V CB 1.771 33.700 31.823 0.176 0.000 1.001 129 V HN 0.892 nan 8.190 nan 0.000 0.431 130 Q N 2.493 122.466 119.800 0.289 0.000 2.332 130 Q HA 0.565 4.905 4.340 -0.001 0.000 0.263 130 Q C 0.045 176.192 176.000 0.246 0.000 0.979 130 Q CA 0.408 56.423 55.803 0.353 0.000 0.885 130 Q CB 1.105 30.003 28.738 0.265 0.000 1.218 130 Q HN 1.181 nan 8.270 nan 0.000 0.405 131 T N -0.047 114.628 114.554 0.202 0.000 2.778 131 T HA 0.462 4.812 4.350 -0.001 0.000 0.293 131 T C -0.081 174.617 174.700 -0.002 0.000 1.144 131 T CA -0.869 61.321 62.100 0.151 0.000 1.010 131 T CB 0.480 69.463 68.868 0.191 0.000 1.325 131 T HN 0.538 nan 8.240 nan 0.000 0.515 132 I N 2.536 123.037 120.570 -0.115 0.000 2.268 132 I HA 0.338 4.508 4.170 -0.001 0.000 0.298 132 I C 0.958 177.038 176.117 -0.062 0.000 1.185 132 I CA 0.299 61.488 61.300 -0.185 0.000 1.548 132 I CB -1.117 36.676 38.000 -0.344 0.000 1.492 132 I HN 0.949 nan 8.210 nan 0.000 0.711 133 S N 3.085 118.772 115.700 -0.021 0.000 3.513 133 S HA -0.207 4.262 4.470 -0.001 0.000 0.636 133 S C 1.551 176.182 174.600 0.053 0.000 2.452 133 S CA 0.624 58.836 58.200 0.020 0.000 2.644 133 S CB -0.996 62.198 63.200 -0.010 0.000 0.331 133 S HN 0.821 nan 8.310 nan 0.000 1.787 134 G N -0.092 108.716 108.800 0.013 0.000 2.418 134 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.217 134 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.217 134 G C 1.404 176.356 174.900 0.087 0.000 1.158 134 G CA 1.796 46.903 45.100 0.013 0.000 0.771 134 G HN 0.875 nan 8.290 nan 0.000 0.545 135 T N 1.141 115.760 114.554 0.108 0.000 2.652 135 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 135 T C 2.508 177.279 174.700 0.118 0.000 1.039 135 T CA 1.553 63.775 62.100 0.204 0.000 1.153 135 T CB -0.838 68.169 68.868 0.232 0.000 0.863 135 T HN 0.357 nan 8.240 nan 0.000 0.428 136 G N 1.584 110.426 108.800 0.070 0.000 2.553 136 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 136 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 136 G C 1.886 176.830 174.900 0.074 0.000 1.195 136 G CA 1.384 46.517 45.100 0.054 0.000 0.779 136 G HN 0.611 nan 8.290 nan 0.000 0.577 137 A N 0.492 123.381 122.820 0.113 0.000 1.915 137 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 137 A C 2.524 180.149 177.584 0.068 0.000 1.198 137 A CA 1.888 54.018 52.037 0.155 0.000 0.647 137 A CB -0.593 18.571 19.000 0.273 0.000 0.825 137 A HN 0.401 nan 8.150 nan 0.000 0.456 138 L N -1.542 119.777 121.223 0.159 0.000 1.994 138 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 138 L C 2.803 179.630 176.870 -0.072 0.000 1.071 138 L CA 1.904 56.853 54.840 0.182 0.000 0.745 138 L CB -0.393 41.789 42.059 0.206 0.000 0.892 138 L HN 0.418 nan 8.230 nan 0.000 0.431 139 R N -0.174 120.273 120.500 -0.088 0.000 2.081 139 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 139 R C 1.989 178.207 176.300 -0.136 0.000 1.131 139 R CA 1.619 57.633 56.100 -0.144 0.000 0.960 139 R CB -0.880 29.381 30.300 -0.064 0.000 0.856 139 R HN 0.131 nan 8.270 nan 0.000 0.436 140 V N 0.167 119.994 119.914 -0.146 0.000 2.270 140 V HA -0.119 4.000 4.120 -0.001 0.000 0.245 140 V C 2.282 178.153 176.094 -0.372 0.000 1.043 140 V CA 2.131 64.314 62.300 -0.196 0.000 1.014 140 V CB -1.206 30.514 31.823 -0.170 0.000 0.645 140 V HN 0.631 nan 8.190 nan 0.000 0.447 141 G N -0.221 108.050 108.800 -0.883 0.000 2.529 141 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.219 141 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.219 141 G C 1.791 176.802 174.900 0.186 0.000 1.177 141 G CA 1.484 46.217 45.100 -0.612 0.000 0.773 141 G HN 0.641 nan 8.290 nan 0.000 0.573 142 A N 1.044 123.878 122.820 0.024 0.000 1.873 142 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 142 A C 2.797 180.431 177.584 0.084 0.000 1.193 142 A CA 3.147 55.187 52.037 0.005 0.000 0.629 142 A CB -1.021 17.726 19.000 -0.421 0.000 0.826 142 A HN 0.975 nan 8.150 nan 0.000 0.447 143 S N -1.417 114.299 115.700 0.027 0.000 2.382 143 S HA -0.180 4.290 4.470 -0.001 0.000 0.228 143 S C 1.844 176.521 174.600 0.129 0.000 1.027 143 S CA 1.535 59.761 58.200 0.044 0.000 0.991 143 S CB -0.675 62.535 63.200 0.016 0.000 0.823 143 S HN 0.603 nan 8.310 nan 0.000 0.469 144 F N 1.881 121.880 119.950 0.082 0.000 2.325 144 F HA 0.224 4.751 4.527 -0.000 0.000 0.299 144 F C 1.810 177.772 175.800 0.270 0.000 1.090 144 F CA 0.859 58.999 58.000 0.234 0.000 1.392 144 F CB -0.146 39.016 39.000 0.270 0.000 1.053 144 F HN 0.165 nan 8.300 nan 0.000 0.521 145 L N -0.067 121.339 121.223 0.306 0.000 2.027 145 L HA -0.192 4.148 4.340 -0.001 0.000 0.206 145 L C 2.655 179.579 176.870 0.091 0.000 1.074 145 L CA 1.264 56.226 54.840 0.203 0.000 0.745 145 L CB -0.961 41.198 42.059 0.167 0.000 0.898 145 L HN 0.187 nan 8.230 nan 0.000 0.433 146 Q N 0.863 120.691 119.800 0.046 0.000 2.181 146 Q HA -0.258 4.081 4.340 -0.001 0.000 0.205 146 Q C 2.220 178.135 176.000 -0.142 0.000 0.980 146 Q CA 1.800 57.593 55.803 -0.016 0.000 0.862 146 Q CB 0.010 28.736 28.738 -0.020 0.000 0.905 146 Q HN 0.427 nan 8.270 nan 0.000 0.429 147 R N -1.654 118.678 120.500 -0.280 0.000 2.090 147 R HA 0.005 4.345 4.340 -0.001 0.000 0.219 147 R C 1.472 177.251 176.300 -0.869 0.000 1.100 147 R CA 0.856 56.583 56.100 -0.622 0.000 0.991 147 R CB 0.126 29.924 30.300 -0.836 0.000 0.893 147 R HN 0.165 nan 8.270 nan 0.000 0.443 148 F N -1.407 118.353 119.950 -0.318 0.000 2.717 148 F HA 0.225 4.751 4.527 -0.001 0.000 0.297 148 F C 0.263 175.953 175.800 -0.182 0.000 1.113 148 F CA -0.465 57.328 58.000 -0.346 0.000 1.319 148 F CB 0.342 38.935 39.000 -0.678 0.000 1.097 148 F HN -0.122 nan 8.300 nan 0.000 0.595 149 F N 3.362 123.252 119.950 -0.101 0.000 2.541 149 F HA 0.208 4.735 4.527 -0.000 0.000 0.351 149 F C 1.601 177.343 175.800 -0.095 0.000 1.209 149 F CA -0.944 57.048 58.000 -0.014 0.000 1.277 149 F CB -0.243 38.775 39.000 0.029 0.000 1.632 149 F HN -0.032 nan 8.300 nan 0.000 0.619 150 K N 0.881 120.956 120.400 -0.541 0.000 2.283 150 K HA -0.167 4.152 4.320 -0.001 0.000 0.202 150 K C 1.172 177.435 176.600 -0.563 0.000 1.048 150 K CA 1.443 57.404 56.287 -0.544 0.000 0.948 150 K CB -0.515 31.612 32.500 -0.622 0.000 0.742 150 K HN 0.411 nan 8.250 nan 0.000 0.458 151 F N 1.441 121.069 119.950 -0.536 0.000 2.408 151 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 151 F C 1.038 176.763 175.800 -0.125 0.000 1.090 151 F CA 0.350 58.104 58.000 -0.410 0.000 1.427 151 F CB -0.049 38.567 39.000 -0.641 0.000 1.070 151 F HN 0.081 nan 8.300 nan 0.000 0.549 152 S N -1.266 114.537 115.700 0.172 0.000 2.614 152 S HA 0.312 4.782 4.470 -0.001 0.000 0.280 152 S C 0.017 174.780 174.600 0.272 0.000 1.111 152 S CA -0.931 57.429 58.200 0.266 0.000 0.847 152 S CB 0.851 64.280 63.200 0.381 0.000 1.079 152 S HN -0.015 nan 8.310 nan 0.000 0.452 153 R N 1.296 121.889 120.500 0.156 0.000 2.317 153 R HA 0.269 4.609 4.340 -0.001 0.000 0.208 153 R C -0.747 175.584 176.300 0.053 0.000 0.914 153 R CA 0.031 56.190 56.100 0.099 0.000 1.060 153 R CB -0.485 29.843 30.300 0.047 0.000 1.015 153 R HN 0.510 nan 8.270 nan 0.000 0.498 154 D N 0.646 121.096 120.400 0.083 0.000 2.232 154 D HA 0.219 4.859 4.640 -0.001 0.000 0.242 154 D C -0.595 175.675 176.300 -0.049 0.000 1.093 154 D CA -0.292 53.698 54.000 -0.017 0.000 0.845 154 D CB 2.573 43.407 40.800 0.057 0.000 1.124 154 D HN -0.292 nan 8.370 nan 0.000 0.467 155 V N 3.896 123.660 119.914 -0.250 0.000 2.376 155 V HA 0.284 4.403 4.120 -0.001 0.000 0.287 155 V C -0.471 175.436 176.094 -0.311 0.000 1.015 155 V CA -0.779 61.315 62.300 -0.344 0.000 0.834 155 V CB 0.793 32.140 31.823 -0.793 0.000 1.001 155 V HN 0.331 nan 8.190 nan 0.000 0.428 156 F N 5.453 125.348 119.950 -0.091 0.000 2.421 156 F HA 0.475 5.002 4.527 -0.001 0.000 0.358 156 F C 0.390 176.297 175.800 0.179 0.000 1.115 156 F CA -0.223 57.834 58.000 0.094 0.000 1.160 156 F CB 0.744 39.856 39.000 0.188 0.000 1.123 156 F HN 0.216 nan 8.300 nan 0.000 0.508 157 L N 6.269 127.609 121.223 0.196 0.000 2.343 157 L HA 0.455 4.794 4.340 -0.001 0.000 0.275 157 L C -2.063 174.711 176.870 -0.159 0.000 1.056 157 L CA -2.195 52.717 54.840 0.120 0.000 0.804 157 L CB 1.277 43.374 42.059 0.063 0.000 1.203 157 L HN 0.324 nan 8.230 nan 0.000 0.440 158 P HA 0.074 nan 4.420 nan 0.000 0.272 158 P C -1.413 175.703 177.300 -0.307 0.000 1.223 158 P CA -0.318 62.259 63.100 -0.872 0.000 0.784 158 P CB 0.567 31.813 31.700 -0.756 0.000 0.923 159 K N 3.298 123.585 120.400 -0.189 0.000 2.263 159 K HA 0.389 4.709 4.320 -0.001 0.000 0.272 159 K C -2.102 174.570 176.600 0.119 0.000 1.033 159 K CA -1.757 54.539 56.287 0.014 0.000 0.884 159 K CB 1.158 33.693 32.500 0.058 0.000 1.107 159 K HN 0.400 nan 8.250 nan 0.000 0.460 160 P HA 0.219 nan 4.420 nan 0.000 0.306 160 P C -0.501 176.854 177.300 0.091 0.000 1.309 160 P CA -0.567 62.568 63.100 0.058 0.000 0.759 160 P CB 1.166 32.894 31.700 0.047 0.000 1.314 161 S N -2.407 113.353 115.700 0.100 0.000 2.651 161 S HA 0.430 4.899 4.470 -0.001 0.000 0.279 161 S C -1.642 173.050 174.600 0.154 0.000 1.148 161 S CA -0.597 57.723 58.200 0.200 0.000 0.837 161 S CB 0.145 63.604 63.200 0.433 0.000 1.138 161 S HN 0.422 nan 8.310 nan 0.000 0.478 162 W N 2.855 124.094 121.300 -0.101 0.000 2.435 162 W HA 0.229 4.889 4.660 -0.001 0.000 0.337 162 W C 1.375 177.784 176.519 -0.183 0.000 1.300 162 W CA 0.535 57.718 57.345 -0.271 0.000 1.298 162 W CB -0.250 28.878 29.460 -0.554 0.000 1.217 162 W HN 0.841 nan 8.180 nan 0.000 0.565 163 G N 3.922 112.516 108.800 -0.343 0.000 2.505 163 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.220 163 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.220 163 G C 1.419 176.009 174.900 -0.516 0.000 1.145 163 G CA 1.361 46.251 45.100 -0.350 0.000 0.761 163 G HN 0.584 nan 8.290 nan 0.000 0.571 164 N N -0.002 118.032 118.700 -1.110 0.000 2.331 164 N HA -0.043 4.697 4.740 -0.001 0.000 0.180 164 N C 1.796 177.009 175.510 -0.494 0.000 1.019 164 N CA 0.871 53.332 53.050 -0.982 0.000 0.881 164 N CB -0.451 37.023 38.487 -1.689 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.435 165 H N -1.259 117.628 119.070 -0.305 0.000 2.362 165 H HA -0.164 4.392 4.556 -0.001 0.000 0.294 165 H C 1.483 176.889 175.328 0.131 0.000 1.113 165 H CA 1.816 57.920 56.048 0.094 0.000 1.253 165 H CB 0.006 29.930 29.762 0.270 0.000 1.363 165 H HN 0.240 nan 8.280 nan 0.000 0.494 166 T N 0.798 115.445 114.554 0.155 0.000 2.588 166 T HA -0.107 4.243 4.350 -0.001 0.000 0.261 166 T C -0.720 174.014 174.700 0.057 0.000 1.069 166 T CA 1.750 63.913 62.100 0.106 0.000 1.172 166 T CB -1.027 67.859 68.868 0.030 0.000 0.863 166 T HN 0.386 nan 8.240 nan 0.000 0.408 167 P HA 0.076 nan 4.420 nan 0.000 0.222 167 P C 1.326 178.589 177.300 -0.062 0.000 1.147 167 P CA 0.774 63.846 63.100 -0.046 0.000 0.790 167 P CB -0.310 31.339 31.700 -0.085 0.000 0.780 168 I N -1.864 118.649 120.570 -0.095 0.000 2.179 168 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 168 I C 2.034 177.995 176.117 -0.260 0.000 1.088 168 I CA 1.599 62.782 61.300 -0.197 0.000 1.357 168 I CB -0.639 37.202 38.000 -0.265 0.000 1.051 168 I HN -0.145 nan 8.210 nan 0.000 0.409 169 F N 0.559 120.480 119.950 -0.048 0.000 2.259 169 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 169 F C 2.675 178.440 175.800 -0.058 0.000 1.088 169 F CA 1.142 59.098 58.000 -0.073 0.000 1.358 169 F CB -0.522 38.412 39.000 -0.110 0.000 1.040 169 F HN -0.078 nan 8.300 nan 0.000 0.505 170 R N 0.740 121.302 120.500 0.104 0.000 2.061 170 R HA -0.144 4.196 4.340 -0.001 0.000 0.230 170 R C 1.804 178.111 176.300 0.012 0.000 1.140 170 R CA 2.060 58.188 56.100 0.047 0.000 0.940 170 R CB -0.478 29.836 30.300 0.023 0.000 0.839 170 R HN 0.047 nan 8.270 nan 0.000 0.429 171 D N 0.394 120.786 120.400 -0.013 0.000 2.190 171 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 171 D C 1.499 177.783 176.300 -0.027 0.000 0.992 171 D CA 1.580 55.565 54.000 -0.026 0.000 0.854 171 D CB -0.187 40.589 40.800 -0.041 0.000 0.936 171 D HN 0.470 nan 8.370 nan 0.000 0.462 172 A N -0.524 122.277 122.820 -0.031 0.000 2.167 172 A HA 0.370 4.690 4.320 -0.001 0.000 0.214 172 A C 1.730 179.313 177.584 -0.002 0.000 1.151 172 A CA 1.189 53.209 52.037 -0.029 0.000 0.735 172 A CB -0.098 18.867 19.000 -0.058 0.000 0.802 172 A HN 0.281 nan 8.150 nan 0.000 0.467 173 G N -1.800 107.007 108.800 0.012 0.000 2.140 173 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.211 173 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.211 173 G C -0.078 174.840 174.900 0.030 0.000 1.013 173 G CA 0.271 45.378 45.100 0.011 0.000 0.705 173 G HN 0.211 nan 8.290 nan 0.000 0.508 174 M N -0.292 119.347 119.600 0.064 0.000 2.654 174 M HA 0.542 5.022 4.480 -0.001 0.000 0.310 174 M C 0.270 176.585 176.300 0.025 0.000 1.211 174 M CA -0.800 54.537 55.300 0.061 0.000 0.947 174 M CB 1.247 33.913 32.600 0.109 0.000 1.647 174 M HN 0.079 nan 8.290 nan 0.000 0.481 175 Q N 1.380 121.169 119.800 -0.018 0.000 2.235 175 Q HA 0.521 4.861 4.340 -0.001 0.000 0.250 175 Q C -0.896 175.029 176.000 -0.124 0.000 0.909 175 Q CA -0.546 55.224 55.803 -0.055 0.000 0.910 175 Q CB 1.485 30.189 28.738 -0.057 0.000 1.223 175 Q HN 0.438 nan 8.270 nan 0.000 0.432 176 L N 2.990 124.141 121.223 -0.120 0.000 2.275 176 L HA 0.351 4.691 4.340 -0.001 0.000 0.288 176 L C 0.380 177.096 176.870 -0.256 0.000 1.046 176 L CA -0.083 54.650 54.840 -0.179 0.000 0.805 176 L CB 1.004 43.012 42.059 -0.085 0.000 1.193 176 L HN 0.483 nan 8.230 nan 0.000 0.426 177 Q N 1.775 121.310 119.800 -0.442 0.000 2.445 177 Q HA 0.763 5.103 4.340 -0.001 0.000 0.281 177 Q C -0.074 175.756 176.000 -0.284 0.000 1.101 177 Q CA -0.744 54.732 55.803 -0.546 0.000 0.833 177 Q CB 2.691 30.626 28.738 -1.339 0.000 1.416 177 Q HN 0.740 nan 8.270 nan 0.000 0.451 178 G N 0.136 108.904 108.800 -0.054 0.000 2.569 178 G HA2 0.693 4.652 3.960 -0.001 0.000 0.300 178 G HA3 0.693 4.652 3.960 -0.001 0.000 0.300 178 G C -1.726 173.426 174.900 0.420 0.000 1.269 178 G CA -0.558 44.624 45.100 0.138 0.000 0.959 178 G HN 0.515 nan 8.290 nan 0.000 0.478 179 Y N -1.262 119.219 120.300 0.302 0.000 2.492 179 Y HA 0.739 5.288 4.550 -0.001 0.000 0.346 179 Y C 0.042 176.083 175.900 0.235 0.000 0.997 179 Y CA -1.652 56.606 58.100 0.264 0.000 1.025 179 Y CB 1.305 39.910 38.460 0.241 0.000 1.263 179 Y HN 0.517 nan 8.280 nan 0.000 0.454 180 R N 2.114 122.769 120.500 0.257 0.000 2.570 180 R HA 0.095 4.435 4.340 -0.001 0.000 0.277 180 R C -0.856 175.593 176.300 0.249 0.000 1.039 180 R CA 0.568 56.768 56.100 0.167 0.000 1.065 180 R CB 0.289 30.645 30.300 0.094 0.000 0.964 180 R HN 0.945 nan 8.270 nan 0.000 0.428 181 Y N 2.564 122.898 120.300 0.057 0.000 3.199 181 Y HA 0.088 4.638 4.550 -0.001 0.000 0.211 181 Y C -0.712 175.308 175.900 0.200 0.000 0.959 181 Y CA -0.203 58.001 58.100 0.172 0.000 1.528 181 Y CB 0.185 38.628 38.460 -0.028 0.000 1.487 181 Y HN 0.556 nan 8.280 nan 0.000 0.403 182 Y N 3.284 123.635 120.300 0.085 0.000 2.359 182 Y HA 0.329 4.878 4.550 -0.001 0.000 0.334 182 Y C -0.632 175.259 175.900 -0.015 0.000 1.058 182 Y CA -0.917 57.178 58.100 -0.009 0.000 1.244 182 Y CB 0.382 38.852 38.460 0.016 0.000 1.187 182 Y HN 0.135 nan 8.280 nan 0.000 0.510 183 D N 9.234 129.300 120.400 -0.556 0.000 2.396 183 D HA 0.228 4.867 4.640 -0.001 0.000 0.225 183 D C -1.904 173.879 176.300 -0.862 0.000 1.121 183 D CA -2.576 51.114 54.000 -0.516 0.000 0.853 183 D CB 1.575 42.178 40.800 -0.329 0.000 1.043 183 D HN 0.366 nan 8.370 nan 0.000 0.500 184 P HA -0.112 nan 4.420 nan 0.000 0.221 184 P C 0.961 178.119 177.300 -0.236 0.000 1.150 184 P CA 0.768 63.633 63.100 -0.392 0.000 0.800 184 P CB 0.466 32.164 31.700 -0.003 0.000 0.787 185 K N -0.180 120.097 120.400 -0.204 0.000 2.152 185 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 185 K C 1.675 178.171 176.600 -0.173 0.000 1.048 185 K CA 2.050 58.246 56.287 -0.151 0.000 0.933 185 K CB -0.504 31.923 32.500 -0.122 0.000 0.721 185 K HN 0.335 nan 8.250 nan 0.000 0.447 186 T N -3.609 110.810 114.554 -0.225 0.000 3.043 186 T HA 0.096 4.446 4.350 -0.001 0.000 0.272 186 T C 0.735 175.302 174.700 -0.222 0.000 0.990 186 T CA -0.258 61.730 62.100 -0.186 0.000 0.897 186 T CB -0.534 68.252 68.868 -0.138 0.000 1.111 186 T HN 0.216 nan 8.240 nan 0.000 0.529 187 C N 1.646 120.762 119.300 -0.307 0.000 3.886 187 C HA 0.174 4.633 4.460 -0.001 0.000 0.295 187 C C 1.423 176.406 174.990 -0.011 0.000 1.411 187 C CA 0.004 58.916 59.018 -0.178 0.000 2.059 187 C CB -2.506 25.100 27.740 -0.223 0.000 1.329 187 C HN 1.078 nan 8.230 nan 0.000 0.670 188 G N -1.848 106.862 108.800 -0.150 0.000 2.749 188 G HA2 0.620 4.579 3.960 -0.001 0.000 0.300 188 G HA3 0.620 4.579 3.960 -0.001 0.000 0.300 188 G C -1.026 173.838 174.900 -0.060 0.000 1.352 188 G CA -0.672 44.414 45.100 -0.024 0.000 0.789 188 G HN 0.213 nan 8.290 nan 0.000 0.509 189 F N 1.899 121.712 119.950 -0.228 0.000 2.506 189 F HA 0.341 4.867 4.527 -0.001 0.000 0.371 189 F C 0.368 176.030 175.800 -0.230 0.000 1.078 189 F CA -1.607 56.190 58.000 -0.338 0.000 1.195 189 F CB 1.161 39.970 39.000 -0.319 0.000 1.099 189 F HN 0.264 nan 8.300 nan 0.000 0.548 190 D N 6.455 126.591 120.400 -0.441 0.000 2.498 190 D HA -0.075 4.564 4.640 -0.001 0.000 0.229 190 D C 1.086 176.910 176.300 -0.794 0.000 1.188 190 D CA 0.029 53.752 54.000 -0.463 0.000 1.028 190 D CB -0.601 40.032 40.800 -0.278 0.000 1.087 190 D HN 0.494 nan 8.370 nan 0.000 0.510 191 F N 2.651 122.009 119.950 -0.987 0.000 2.102 191 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 191 F C 2.341 177.850 175.800 -0.485 0.000 1.105 191 F CA 1.900 59.308 58.000 -0.987 0.000 1.239 191 F CB -0.393 38.291 39.000 -0.526 0.000 0.991 191 F HN 0.351 nan 8.300 nan 0.000 0.474 192 S N -0.344 115.105 115.700 -0.419 0.000 2.387 192 S HA 0.003 4.473 4.470 -0.001 0.000 0.226 192 S C 2.398 176.811 174.600 -0.312 0.000 1.026 192 S CA 0.766 58.729 58.200 -0.395 0.000 0.972 192 S CB -1.502 61.580 63.200 -0.195 0.000 0.814 192 S HN 0.435 nan 8.310 nan 0.000 0.477 193 G N 1.575 110.223 108.800 -0.254 0.000 2.418 193 G HA2 0.082 4.041 3.960 -0.001 0.000 0.217 193 G HA3 0.082 4.041 3.960 -0.001 0.000 0.217 193 G C 1.662 176.487 174.900 -0.125 0.000 1.158 193 G CA 0.805 45.810 45.100 -0.159 0.000 0.771 193 G HN 0.759 nan 8.290 nan 0.000 0.545 194 A N 0.318 123.025 122.820 -0.188 0.000 1.873 194 A HA 0.118 4.438 4.320 -0.001 0.000 0.215 194 A C 2.364 179.890 177.584 -0.096 0.000 1.186 194 A CA 1.492 53.527 52.037 -0.005 0.000 0.616 194 A CB -0.514 18.526 19.000 0.066 0.000 0.823 194 A HN 0.336 nan 8.150 nan 0.000 0.442 195 L N -0.013 121.014 121.223 -0.327 0.000 2.042 195 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 195 L C 2.424 179.169 176.870 -0.209 0.000 1.076 195 L CA 2.357 56.994 54.840 -0.338 0.000 0.749 195 L CB -0.425 41.244 42.059 -0.650 0.000 0.893 195 L HN 0.588 nan 8.230 nan 0.000 0.432 196 E N -0.695 119.392 120.200 -0.188 0.000 2.031 196 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 196 E C 1.696 178.251 176.600 -0.076 0.000 0.994 196 E CA 1.648 57.978 56.400 -0.116 0.000 0.800 196 E CB 0.022 29.664 29.700 -0.096 0.000 0.752 196 E HN 0.525 nan 8.360 nan 0.000 0.447 197 D N 0.456 120.833 120.400 -0.039 0.000 2.084 197 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 197 D C 2.069 178.316 176.300 -0.089 0.000 0.990 197 D CA 0.922 54.924 54.000 0.003 0.000 0.826 197 D CB -0.334 40.544 40.800 0.130 0.000 0.971 197 D HN 0.269 nan 8.370 nan 0.000 0.453 198 I N 1.132 121.627 120.570 -0.124 0.000 2.248 198 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 198 I C 2.260 178.268 176.117 -0.182 0.000 1.107 198 I CA 1.355 62.520 61.300 -0.225 0.000 1.373 198 I CB -0.374 37.500 38.000 -0.210 0.000 1.055 198 I HN 0.015 nan 8.210 nan 0.000 0.418 199 S N 0.107 115.730 115.700 -0.128 0.000 2.522 199 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 199 S C 1.755 176.300 174.600 -0.092 0.000 0.986 199 S CA 0.450 58.590 58.200 -0.101 0.000 0.929 199 S CB -0.157 62.992 63.200 -0.085 0.000 0.769 199 S HN 0.439 nan 8.310 nan 0.000 0.529 200 K N 0.181 120.521 120.400 -0.100 0.000 2.352 200 K HA 0.357 4.677 4.320 -0.001 0.000 0.194 200 K C -0.019 176.517 176.600 -0.105 0.000 1.038 200 K CA -0.170 56.072 56.287 -0.073 0.000 1.023 200 K CB 0.047 32.525 32.500 -0.037 0.000 0.840 200 K HN 0.394 nan 8.250 nan 0.000 0.519 201 I N 3.607 124.037 120.570 -0.233 0.000 2.752 201 I HA -0.059 4.110 4.170 -0.001 0.000 0.289 201 I C -2.166 173.860 176.117 -0.152 0.000 1.197 201 I CA -1.658 59.415 61.300 -0.379 0.000 1.432 201 I CB 0.163 37.715 38.000 -0.747 0.000 1.359 201 I HN -0.139 nan 8.210 nan 0.000 0.571 202 P HA -0.040 nan 4.420 nan 0.000 0.264 202 P C -0.567 176.750 177.300 0.030 0.000 1.183 202 P CA 0.024 63.145 63.100 0.035 0.000 0.763 202 P CB 0.276 32.041 31.700 0.109 0.000 0.807 203 E N 3.288 123.501 120.200 0.022 0.000 2.534 203 E HA -0.165 4.184 4.350 -0.001 0.000 0.264 203 E C 0.400 177.035 176.600 0.059 0.000 0.981 203 E CA 0.666 57.079 56.400 0.021 0.000 0.948 203 E CB -0.058 29.647 29.700 0.007 0.000 0.934 203 E HN 0.478 nan 8.360 nan 0.000 0.459 204 Q N -0.611 119.227 119.800 0.063 0.000 2.494 204 Q HA -0.168 4.172 4.340 -0.001 0.000 0.266 204 Q C -0.536 175.673 176.000 0.349 0.000 1.053 204 Q CA 0.343 56.214 55.803 0.114 0.000 1.029 204 Q CB -1.706 26.973 28.738 -0.100 0.000 1.423 204 Q HN 0.347 nan 8.270 nan 0.000 0.516 205 S N 0.032 115.908 115.700 0.293 0.000 2.632 205 S HA 0.465 4.934 4.470 -0.001 0.000 0.271 205 S C 0.448 175.232 174.600 0.307 0.000 1.260 205 S CA -0.710 57.705 58.200 0.359 0.000 1.010 205 S CB 1.648 65.038 63.200 0.317 0.000 0.965 205 S HN 0.211 nan 8.310 nan 0.000 0.534 206 V N 3.251 123.287 119.914 0.203 0.000 2.455 206 V HA 0.203 4.323 4.120 -0.001 0.000 0.273 206 V C -0.215 175.968 176.094 0.148 0.000 1.045 206 V CA -0.422 61.926 62.300 0.081 0.000 0.976 206 V CB 0.604 32.325 31.823 -0.171 0.000 0.993 206 V HN 0.567 nan 8.190 nan 0.000 0.475 207 L N 6.683 127.976 121.223 0.117 0.000 2.257 207 L HA 0.502 4.841 4.340 -0.001 0.000 0.290 207 L C -0.461 176.444 176.870 0.058 0.000 1.044 207 L CA 0.001 54.874 54.840 0.055 0.000 0.810 207 L CB 1.087 43.107 42.059 -0.065 0.000 1.193 207 L HN 0.647 nan 8.230 nan 0.000 0.425 208 L N 6.243 127.541 121.223 0.124 0.000 2.265 208 L HA 0.532 4.872 4.340 -0.001 0.000 0.288 208 L C -1.234 175.790 176.870 0.257 0.000 1.058 208 L CA -0.154 54.766 54.840 0.134 0.000 0.809 208 L CB 0.579 42.629 42.059 -0.015 0.000 1.179 208 L HN 0.587 nan 8.230 nan 0.000 0.429 209 L N 5.139 126.444 121.223 0.136 0.000 2.349 209 L HA 0.434 4.773 4.340 -0.001 0.000 0.278 209 L C -0.349 176.819 176.870 0.496 0.000 0.996 209 L CA -0.717 54.295 54.840 0.287 0.000 0.825 209 L CB 1.431 43.423 42.059 -0.112 0.000 1.243 209 L HN 0.543 nan 8.230 nan 0.000 0.412 210 H N 2.626 121.960 119.070 0.440 0.000 3.046 210 H HA 0.035 4.591 4.556 -0.001 0.000 0.303 210 H C 0.722 176.395 175.328 0.574 0.000 1.002 210 H CA 0.065 56.388 56.048 0.458 0.000 1.460 210 H CB 1.444 31.442 29.762 0.393 0.000 1.493 210 H HN 0.871 nan 8.280 nan 0.000 0.559 211 A N 3.751 126.879 122.820 0.514 0.000 2.066 211 A HA 0.023 4.343 4.320 -0.001 0.000 0.218 211 A C 1.094 178.872 177.584 0.323 0.000 1.157 211 A CA 1.077 53.269 52.037 0.259 0.000 0.670 211 A CB -0.145 18.796 19.000 -0.099 0.000 0.804 211 A HN 0.848 nan 8.150 nan 0.000 0.453 212 C N -5.927 113.611 119.300 0.397 0.000 3.197 212 C HA 0.622 5.082 4.460 -0.001 0.000 0.343 212 C C 0.397 175.605 174.990 0.364 0.000 1.291 212 C CA -0.682 58.556 59.018 0.366 0.000 1.191 212 C CB 0.661 28.552 27.740 0.251 0.000 1.444 212 C HN 2.172 nan 8.230 nan 0.000 0.468 213 A N 1.906 124.891 122.820 0.275 0.000 2.251 213 A HA -0.098 4.222 4.320 -0.001 0.000 0.283 213 A C 0.371 178.089 177.584 0.222 0.000 1.415 213 A CA 1.415 53.553 52.037 0.169 0.000 0.742 213 A CB -2.103 16.894 19.000 -0.005 0.000 1.151 213 A HN 2.244 nan 8.150 nan 0.000 0.354 214 H N 0.811 119.991 119.070 0.183 0.000 3.038 214 H HA 0.184 4.739 4.556 -0.001 0.000 0.338 214 H C 0.193 175.583 175.328 0.104 0.000 1.041 214 H CA 1.606 57.722 56.048 0.113 0.000 1.394 214 H CB 0.435 30.170 29.762 -0.045 0.000 1.357 214 H HN 0.742 nan 8.280 nan 0.000 0.600 215 N N 5.442 123.907 118.700 -0.391 0.000 2.352 215 N HA 0.182 4.921 4.740 -0.001 0.000 0.291 215 N C -2.425 172.768 175.510 -0.528 0.000 1.040 215 N CA -2.179 50.738 53.050 -0.221 0.000 0.864 215 N CB 2.087 40.589 38.487 0.025 0.000 1.440 215 N HN 0.333 nan 8.380 nan 0.000 0.483 216 P HA 0.130 nan 4.420 nan 0.000 0.261 216 P C 0.622 177.894 177.300 -0.047 0.000 1.268 216 P CA 0.439 63.436 63.100 -0.171 0.000 0.833 216 P CB 0.179 31.883 31.700 0.006 0.000 1.231 217 T N -5.808 108.670 114.554 -0.126 0.000 3.001 217 T HA 0.321 4.670 4.350 -0.001 0.000 0.251 217 T C 1.606 176.399 174.700 0.155 0.000 1.040 217 T CA 0.712 62.652 62.100 -0.267 0.000 0.985 217 T CB -0.813 67.696 68.868 -0.597 0.000 1.011 217 T HN 0.131 nan 8.240 nan 0.000 0.509 218 G N 1.143 110.086 108.800 0.237 0.000 2.175 218 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.265 218 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.265 218 G C 0.113 175.123 174.900 0.184 0.000 0.979 218 G CA 0.253 45.480 45.100 0.212 0.000 0.663 218 G HN 0.733 nan 8.290 nan 0.000 0.533 219 V N 1.567 121.588 119.914 0.178 0.000 2.408 219 V HA 0.484 4.604 4.120 -0.001 0.000 0.267 219 V C -0.311 175.785 176.094 0.004 0.000 1.047 219 V CA -0.341 62.012 62.300 0.088 0.000 0.937 219 V CB 1.393 33.268 31.823 0.087 0.000 0.999 219 V HN 0.272 nan 8.190 nan 0.000 0.472 220 D N 5.813 126.173 120.400 -0.066 0.000 2.457 220 D HA 0.524 5.163 4.640 -0.001 0.000 0.240 220 D C -2.533 173.505 176.300 -0.436 0.000 1.041 220 D CA -1.518 52.385 54.000 -0.161 0.000 0.861 220 D CB 1.892 42.722 40.800 0.050 0.000 1.394 220 D HN 0.251 nan 8.370 nan 0.000 0.473 221 P HA 0.175 nan 4.420 nan 0.000 0.270 221 P C -0.129 176.938 177.300 -0.387 0.000 1.223 221 P CA -0.170 62.454 63.100 -0.793 0.000 0.785 221 P CB 0.785 31.646 31.700 -1.400 0.000 0.923 222 R N 2.712 123.075 120.500 -0.229 0.000 2.528 222 R HA 0.213 4.552 4.340 -0.001 0.000 0.271 222 R C -1.426 174.882 176.300 0.013 0.000 1.056 222 R CA -1.511 54.529 56.100 -0.100 0.000 1.117 222 R CB -0.290 29.935 30.300 -0.125 0.000 1.085 222 R HN 0.348 nan 8.270 nan 0.000 0.530 223 P HA -0.241 nan 4.420 nan 0.000 0.218 223 P C 0.199 177.592 177.300 0.155 0.000 1.154 223 P CA 1.547 64.628 63.100 -0.031 0.000 0.872 223 P CB 0.280 31.537 31.700 -0.738 0.000 0.790 224 E N -0.394 119.812 120.200 0.010 0.000 2.072 224 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 224 E C 2.125 178.777 176.600 0.085 0.000 0.985 224 E CA 1.148 57.569 56.400 0.036 0.000 0.801 224 E CB -1.089 28.583 29.700 -0.047 0.000 0.750 224 E HN 0.413 nan 8.360 nan 0.000 0.452 225 Q N -0.385 119.393 119.800 -0.036 0.000 2.124 225 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 225 Q C 1.953 178.180 176.000 0.378 0.000 0.977 225 Q CA 1.288 57.069 55.803 -0.037 0.000 0.850 225 Q CB -0.357 28.159 28.738 -0.370 0.000 0.901 225 Q HN 0.410 nan 8.270 nan 0.000 0.429 226 W N 1.528 123.033 121.300 0.342 0.000 2.338 226 W HA -0.190 4.470 4.660 -0.001 0.000 0.304 226 W C 2.230 178.993 176.519 0.407 0.000 1.212 226 W CA 0.682 58.316 57.345 0.482 0.000 1.264 226 W CB 0.096 29.915 29.460 0.598 0.000 1.142 226 W HN 0.077 nan 8.180 nan 0.000 0.512 227 K N 0.138 120.864 120.400 0.543 0.000 2.152 227 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 227 K C 1.648 178.421 176.600 0.289 0.000 1.048 227 K CA 1.704 58.205 56.287 0.356 0.000 0.933 227 K CB -0.229 32.424 32.500 0.256 0.000 0.721 227 K HN 0.257 nan 8.250 nan 0.000 0.447 228 E N 0.539 120.936 120.200 0.327 0.000 2.046 228 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 228 E C 1.976 178.710 176.600 0.222 0.000 0.982 228 E CA 0.751 57.315 56.400 0.272 0.000 0.800 228 E CB 0.003 29.928 29.700 0.375 0.000 0.756 228 E HN 0.187 nan 8.360 nan 0.000 0.449 229 I N 1.249 122.027 120.570 0.346 0.000 2.118 229 I HA -0.366 3.804 4.170 -0.001 0.000 0.241 229 I C 2.488 178.687 176.117 0.137 0.000 1.070 229 I CA 1.282 62.784 61.300 0.337 0.000 1.327 229 I CB -0.356 38.020 38.000 0.627 0.000 1.034 229 I HN 0.128 nan 8.210 nan 0.000 0.405 230 A N -0.101 122.662 122.820 -0.096 0.000 1.884 230 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 230 A C 2.465 179.879 177.584 -0.284 0.000 1.197 230 A CA 2.620 54.255 52.037 -0.670 0.000 0.637 230 A CB -1.106 17.392 19.000 -0.836 0.000 0.827 230 A HN 0.416 nan 8.150 nan 0.000 0.450 231 S N -0.736 114.906 115.700 -0.097 0.000 2.369 231 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 231 S C 1.955 176.527 174.600 -0.047 0.000 1.043 231 S CA 1.716 59.886 58.200 -0.050 0.000 1.074 231 S CB -0.688 62.518 63.200 0.010 0.000 0.962 231 S HN 0.378 nan 8.310 nan 0.000 0.433 232 V N 1.340 121.240 119.914 -0.022 0.000 2.255 232 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 232 V C 2.325 178.394 176.094 -0.041 0.000 1.051 232 V CA 1.663 63.945 62.300 -0.030 0.000 1.018 232 V CB -0.903 30.904 31.823 -0.027 0.000 0.641 232 V HN 0.347 nan 8.190 nan 0.000 0.445 233 V N -0.159 119.733 119.914 -0.036 0.000 2.370 233 V HA -0.365 3.754 4.120 -0.001 0.000 0.252 233 V C 2.431 178.500 176.094 -0.042 0.000 1.068 233 V CA 2.628 64.912 62.300 -0.026 0.000 1.061 233 V CB -0.657 31.188 31.823 0.035 0.000 0.656 233 V HN 0.581 nan 8.190 nan 0.000 0.455 234 K N -0.592 119.764 120.400 -0.073 0.000 2.186 234 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 234 K C 2.164 178.736 176.600 -0.047 0.000 1.052 234 K CA 0.599 56.846 56.287 -0.068 0.000 0.965 234 K CB 0.084 32.525 32.500 -0.100 0.000 0.746 234 K HN 0.324 nan 8.250 nan 0.000 0.457 235 K N 0.565 120.940 120.400 -0.042 0.000 2.137 235 K HA -0.030 4.290 4.320 -0.001 0.000 0.202 235 K C 1.439 178.022 176.600 -0.029 0.000 1.052 235 K CA 0.843 57.111 56.287 -0.032 0.000 0.961 235 K CB 0.098 32.581 32.500 -0.028 0.000 0.741 235 K HN 0.048 nan 8.250 nan 0.000 0.452 236 K N 1.294 121.675 120.400 -0.033 0.000 2.458 236 K HA 0.010 4.329 4.320 -0.001 0.000 0.194 236 K C -0.271 176.315 176.600 -0.024 0.000 1.024 236 K CA -0.157 56.110 56.287 -0.033 0.000 1.108 236 K CB -0.201 32.271 32.500 -0.047 0.000 0.846 236 K HN 0.074 nan 8.250 nan 0.000 0.518 237 N N 1.467 120.155 118.700 -0.021 0.000 2.688 237 N HA -0.184 4.556 4.740 -0.001 0.000 0.258 237 N C -1.168 174.355 175.510 0.021 0.000 1.016 237 N CA 0.482 53.525 53.050 -0.012 0.000 0.747 237 N CB -1.160 37.308 38.487 -0.033 0.000 0.895 237 N HN 0.187 nan 8.380 nan 0.000 0.543 238 L N 0.009 121.253 121.223 0.035 0.000 2.360 238 L HA 0.490 4.830 4.340 -0.001 0.000 0.271 238 L C 0.664 177.627 176.870 0.155 0.000 1.057 238 L CA -0.987 53.906 54.840 0.089 0.000 0.803 238 L CB 0.690 42.762 42.059 0.022 0.000 1.207 238 L HN 0.132 nan 8.230 nan 0.000 0.445 239 F N 1.679 121.685 119.950 0.092 0.000 2.411 239 F HA 0.532 5.059 4.527 -0.000 0.000 0.350 239 F C 0.280 176.106 175.800 0.044 0.000 1.114 239 F CA -0.575 57.479 58.000 0.091 0.000 1.135 239 F CB 1.071 40.129 39.000 0.096 0.000 1.120 239 F HN 0.464 nan 8.300 nan 0.000 0.495 240 A N 7.401 129.899 122.820 -0.536 0.000 2.294 240 A HA 0.365 4.684 4.320 -0.001 0.000 0.316 240 A C -1.358 175.964 177.584 -0.436 0.000 1.359 240 A CA -0.373 51.422 52.037 -0.404 0.000 0.956 240 A CB -0.486 18.341 19.000 -0.288 0.000 1.155 240 A HN 0.762 nan 8.150 nan 0.000 0.544 241 F N 3.531 123.315 119.950 -0.277 0.000 2.313 241 F HA 0.549 5.075 4.527 -0.001 0.000 0.369 241 F C -0.827 174.883 175.800 -0.150 0.000 1.109 241 F CA -0.678 57.306 58.000 -0.026 0.000 1.132 241 F CB 0.308 39.418 39.000 0.182 0.000 1.291 241 F HN 0.517 nan 8.300 nan 0.000 0.496 242 F N 4.018 123.917 119.950 -0.084 0.000 2.420 242 F HA 0.163 4.690 4.527 -0.001 0.000 0.352 242 F C 0.382 176.178 175.800 -0.008 0.000 1.108 242 F CA -0.471 57.491 58.000 -0.063 0.000 1.162 242 F CB 0.626 39.490 39.000 -0.227 0.000 1.118 242 F HN 0.327 nan 8.300 nan 0.000 0.510 243 D N 5.754 126.343 120.400 0.315 0.000 2.396 243 D HA 0.156 4.795 4.640 -0.001 0.000 0.225 243 D C -0.755 175.624 176.300 0.132 0.000 1.121 243 D CA -0.253 53.876 54.000 0.215 0.000 0.853 243 D CB 0.789 41.707 40.800 0.197 0.000 1.043 243 D HN 0.500 nan 8.370 nan 0.000 0.500 244 M N 4.061 123.686 119.600 0.042 0.000 2.325 244 M HA 0.432 4.911 4.480 -0.001 0.000 0.305 244 M C 0.168 176.389 176.300 -0.132 0.000 1.047 244 M CA -0.596 54.696 55.300 -0.014 0.000 0.981 244 M CB 0.931 33.485 32.600 -0.076 0.000 1.307 244 M HN 0.373 nan 8.290 nan 0.000 0.418 245 A N 2.830 125.522 122.820 -0.214 0.000 2.119 245 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 245 A C 0.327 177.442 177.584 -0.782 0.000 1.152 245 A CA 0.920 52.599 52.037 -0.597 0.000 0.708 245 A CB -0.190 18.273 19.000 -0.896 0.000 0.805 245 A HN 0.863 nan 8.150 nan 0.000 0.460 246 Y N -0.696 119.573 120.300 -0.051 0.000 2.738 246 Y HA 0.275 4.824 4.550 -0.001 0.000 0.249 246 Y C 0.547 176.494 175.900 0.079 0.000 1.153 246 Y CA -0.862 57.255 58.100 0.029 0.000 1.165 246 Y CB -0.171 38.384 38.460 0.159 0.000 1.235 246 Y HN 0.351 nan 8.280 nan 0.000 0.559 247 Q N 1.043 120.893 119.800 0.083 0.000 2.269 247 Q HA 0.264 4.603 4.340 -0.001 0.000 0.300 247 Q C 1.329 177.383 176.000 0.091 0.000 1.070 247 Q CA 1.703 57.541 55.803 0.059 0.000 0.957 247 Q CB 0.327 29.047 28.738 -0.031 0.000 1.131 247 Q HN 0.789 nan 8.270 nan 0.000 0.377 248 G N 3.989 112.830 108.800 0.068 0.000 2.498 248 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.229 248 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.229 248 G C 0.344 175.278 174.900 0.058 0.000 1.156 248 G CA 0.376 45.478 45.100 0.004 0.000 0.680 248 G HN 0.715 nan 8.290 nan 0.000 0.512 249 F N 2.535 122.495 119.950 0.018 0.000 2.234 249 F HA 0.426 4.952 4.527 -0.001 0.000 0.296 249 F C 2.779 178.605 175.800 0.044 0.000 1.089 249 F CA 1.999 60.025 58.000 0.044 0.000 1.343 249 F CB -0.286 38.806 39.000 0.153 0.000 1.040 249 F HN 0.408 nan 8.300 nan 0.000 0.498 250 A N -0.279 122.692 122.820 0.251 0.000 1.873 250 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 250 A C 2.131 179.710 177.584 -0.009 0.000 1.193 250 A CA 2.730 54.838 52.037 0.118 0.000 0.629 250 A CB -1.095 18.007 19.000 0.170 0.000 0.826 250 A HN 0.503 nan 8.150 nan 0.000 0.447 251 S N -4.944 110.746 115.700 -0.016 0.000 2.744 251 S HA 0.458 4.927 4.470 -0.001 0.000 0.265 251 S C 1.304 175.862 174.600 -0.070 0.000 1.065 251 S CA 0.984 59.161 58.200 -0.038 0.000 1.191 251 S CB 0.436 63.633 63.200 -0.004 0.000 1.150 251 S HN 2.072 nan 8.310 nan 0.000 0.646 252 G N 1.352 110.097 108.800 -0.091 0.000 2.241 252 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 252 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 252 G C -0.315 174.524 174.900 -0.102 0.000 0.998 252 G CA 0.247 45.279 45.100 -0.114 0.000 0.621 252 G HN 0.644 nan 8.290 nan 0.000 0.519 253 D N 0.558 120.917 120.400 -0.067 0.000 2.440 253 D HA 0.556 5.196 4.640 -0.001 0.000 0.239 253 D C 1.508 177.787 176.300 -0.034 0.000 1.084 253 D CA 0.408 54.374 54.000 -0.057 0.000 0.843 253 D CB 0.731 41.506 40.800 -0.043 0.000 1.097 253 D HN 0.186 nan 8.370 nan 0.000 0.531 254 G N 3.112 111.880 108.800 -0.053 0.000 2.421 254 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 254 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 254 G C 1.070 175.965 174.900 -0.007 0.000 1.171 254 G CA 0.495 45.576 45.100 -0.032 0.000 0.775 254 G HN 0.511 nan 8.290 nan 0.000 0.543 255 D N 0.331 120.730 120.400 -0.002 0.000 2.144 255 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 255 D C 2.202 178.549 176.300 0.079 0.000 0.984 255 D CA 0.901 54.918 54.000 0.028 0.000 0.834 255 D CB -0.097 40.722 40.800 0.032 0.000 0.955 255 D HN 0.374 nan 8.370 nan 0.000 0.465 256 K N 0.811 121.244 120.400 0.054 0.000 2.155 256 K HA -0.126 4.193 4.320 -0.001 0.000 0.203 256 K C 1.015 177.679 176.600 0.108 0.000 1.052 256 K CA 0.991 57.320 56.287 0.070 0.000 0.948 256 K CB 0.253 32.757 32.500 0.007 0.000 0.728 256 K HN -0.055 nan 8.250 nan 0.000 0.448 257 D N 0.278 120.721 120.400 0.072 0.000 2.194 257 D HA -0.044 4.595 4.640 -0.001 0.000 0.204 257 D C 1.464 177.778 176.300 0.023 0.000 0.964 257 D CA 0.867 54.915 54.000 0.079 0.000 0.846 257 D CB 0.103 40.949 40.800 0.077 0.000 0.962 257 D HN 0.276 nan 8.370 nan 0.000 0.490 258 A N -0.253 122.557 122.820 -0.016 0.000 2.238 258 A HA -0.007 4.313 4.320 -0.001 0.000 0.208 258 A C 1.843 179.334 177.584 -0.155 0.000 1.177 258 A CA -0.063 51.900 52.037 -0.124 0.000 0.804 258 A CB -0.844 18.085 19.000 -0.117 0.000 0.823 258 A HN 0.294 nan 8.150 nan 0.000 0.482 259 W N 0.899 122.087 121.300 -0.186 0.000 2.355 259 W HA -0.207 4.453 4.660 -0.000 0.000 0.309 259 W C 2.317 178.672 176.519 -0.274 0.000 1.206 259 W CA 2.446 59.692 57.345 -0.165 0.000 1.284 259 W CB -0.174 29.235 29.460 -0.084 0.000 1.145 259 W HN 0.361 nan 8.180 nan 0.000 0.502 260 A N 0.054 122.680 122.820 -0.324 0.000 1.869 260 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 260 A C 2.021 178.976 177.584 -1.048 0.000 1.203 260 A CA 3.066 54.499 52.037 -1.007 0.000 0.638 260 A CB -1.457 16.406 19.000 -1.894 0.000 0.831 260 A HN 0.222 nan 8.150 nan 0.000 0.450 261 V N -0.135 119.045 119.914 -1.223 0.000 2.287 261 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 261 V C 2.664 178.383 176.094 -0.624 0.000 1.053 261 V CA 2.469 64.024 62.300 -1.242 0.000 1.027 261 V CB -0.867 30.345 31.823 -1.019 0.000 0.646 261 V HN 0.543 nan 8.190 nan 0.000 0.447 262 R N -1.123 119.065 120.500 -0.520 0.000 2.120 262 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 262 R C 2.312 178.385 176.300 -0.378 0.000 1.123 262 R CA 1.703 57.570 56.100 -0.389 0.000 0.975 262 R CB -0.440 29.652 30.300 -0.347 0.000 0.866 262 R HN 0.685 nan 8.270 nan 0.000 0.446 263 H N 0.085 118.783 119.070 -0.619 0.000 2.276 263 H HA -0.093 4.462 4.556 -0.001 0.000 0.301 263 H C 1.535 176.732 175.328 -0.220 0.000 1.073 263 H CA 1.746 57.437 56.048 -0.595 0.000 1.311 263 H CB -0.270 28.883 29.762 -1.015 0.000 1.379 263 H HN -0.002 nan 8.280 nan 0.000 0.494 264 F N 0.540 120.234 119.950 -0.426 0.000 2.087 264 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 264 F C 2.616 178.255 175.800 -0.269 0.000 1.100 264 F CA 1.616 59.453 58.000 -0.272 0.000 1.226 264 F CB -0.862 38.111 39.000 -0.045 0.000 0.983 264 F HN 0.220 nan 8.300 nan 0.000 0.479 265 I N -0.078 120.449 120.570 -0.070 0.000 2.179 265 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 265 I C 2.544 178.566 176.117 -0.160 0.000 1.088 265 I CA 1.948 63.178 61.300 -0.117 0.000 1.357 265 I CB -0.702 37.209 38.000 -0.148 0.000 1.051 265 I HN 0.225 nan 8.210 nan 0.000 0.409 266 E N 0.830 120.897 120.200 -0.221 0.000 2.153 266 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 266 E C 1.870 178.323 176.600 -0.244 0.000 0.988 266 E CA 1.002 57.273 56.400 -0.215 0.000 0.811 266 E CB -0.051 29.521 29.700 -0.212 0.000 0.746 266 E HN 0.420 nan 8.360 nan 0.000 0.466 267 Q N -0.123 119.463 119.800 -0.356 0.000 2.541 267 Q HA 0.009 4.349 4.340 -0.001 0.000 0.215 267 Q C 1.221 177.110 176.000 -0.185 0.000 0.977 267 Q CA 1.055 56.670 55.803 -0.313 0.000 0.934 267 Q CB 0.208 28.678 28.738 -0.446 0.000 0.988 267 Q HN 0.574 nan 8.270 nan 0.000 0.521 268 G N 0.757 109.471 108.800 -0.144 0.000 2.136 268 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.242 268 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.242 268 G C 0.130 174.987 174.900 -0.071 0.000 0.989 268 G CA 0.062 45.107 45.100 -0.090 0.000 0.682 268 G HN 0.358 nan 8.290 nan 0.000 0.522 269 I N 0.931 121.455 120.570 -0.077 0.000 2.371 269 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 269 I C -0.112 175.982 176.117 -0.038 0.000 1.028 269 I CA -0.689 60.588 61.300 -0.039 0.000 1.345 269 I CB 0.864 38.874 38.000 0.017 0.000 1.407 269 I HN -0.070 nan 8.210 nan 0.000 0.501 270 N N 6.846 125.517 118.700 -0.048 0.000 2.767 270 N HA 0.174 4.914 4.740 -0.001 0.000 0.238 270 N C -0.266 175.142 175.510 -0.170 0.000 1.083 270 N CA -0.211 52.811 53.050 -0.046 0.000 0.964 270 N CB 0.846 39.356 38.487 0.039 0.000 1.252 270 N HN 0.436 nan 8.380 nan 0.000 0.512 271 V N -0.184 119.609 119.914 -0.202 0.000 3.214 271 V HA 0.556 4.675 4.120 -0.001 0.000 0.306 271 V C 0.874 176.802 176.094 -0.276 0.000 1.078 271 V CA -0.947 61.142 62.300 -0.352 0.000 1.077 271 V CB 0.850 32.615 31.823 -0.097 0.000 1.121 271 V HN 0.578 nan 8.190 nan 0.000 0.468 272 C N 2.896 122.013 119.300 -0.305 0.000 2.505 272 C HA 0.950 5.409 4.460 -0.001 0.000 0.358 272 C C -0.482 174.233 174.990 -0.457 0.000 1.226 272 C CA -0.848 57.952 59.018 -0.363 0.000 1.900 272 C CB 0.667 28.225 27.740 -0.304 0.000 2.306 272 C HN 1.348 nan 8.230 nan 0.000 0.512 273 L N 1.275 122.139 121.223 -0.597 0.000 2.562 273 L HA 0.599 4.938 4.340 -0.001 0.000 0.266 273 L C -0.802 175.900 176.870 -0.280 0.000 0.949 273 L CA -0.023 54.603 54.840 -0.356 0.000 0.879 273 L CB 1.100 43.002 42.059 -0.261 0.000 1.278 273 L HN 1.059 nan 8.230 nan 0.000 0.404 274 C N 3.534 122.802 119.300 -0.052 0.000 2.435 274 C HA 0.648 5.107 4.460 -0.001 0.000 0.375 274 C C 0.211 175.212 174.990 0.017 0.000 1.281 274 C CA -0.409 58.685 59.018 0.127 0.000 1.963 274 C CB 0.374 28.260 27.740 0.243 0.000 2.490 274 C HN 0.777 nan 8.230 nan 0.000 0.557 275 Q N 1.176 120.986 119.800 0.016 0.000 2.345 275 Q HA 0.621 4.961 4.340 -0.001 0.000 0.268 275 Q C -0.504 175.458 176.000 -0.065 0.000 1.054 275 Q CA -0.142 55.608 55.803 -0.089 0.000 0.835 275 Q CB 2.136 30.803 28.738 -0.119 0.000 1.339 275 Q HN 0.775 nan 8.270 nan 0.000 0.447 276 S N 0.660 116.222 115.700 -0.231 0.000 2.521 276 S HA 0.447 4.916 4.470 -0.001 0.000 0.295 276 S C -1.067 173.299 174.600 -0.389 0.000 1.098 276 S CA -0.403 57.678 58.200 -0.199 0.000 0.999 276 S CB 0.546 63.580 63.200 -0.276 0.000 1.034 276 S HN 0.617 nan 8.310 nan 0.000 0.483 277 Y N 2.411 122.632 120.300 -0.131 0.000 2.524 277 Y HA 0.464 5.014 4.550 -0.001 0.000 0.266 277 Y C 1.382 177.110 175.900 -0.287 0.000 1.180 277 Y CA -0.037 57.967 58.100 -0.159 0.000 1.244 277 Y CB -0.450 37.944 38.460 -0.110 0.000 1.125 277 Y HN 0.786 nan 8.280 nan 0.000 0.524 281 M N 0.375 120.090 119.600 0.192 0.000 2.313 281 M HA 0.402 4.881 4.480 -0.001 0.000 0.273 281 M C 0.832 177.133 176.300 0.002 0.000 1.049 281 M CA 0.667 56.044 55.300 0.129 0.000 1.004 281 M CB 0.875 33.421 32.600 -0.091 0.000 1.461 281 M HN 0.332 nan 8.290 nan 0.000 0.514 282 G N 1.766 110.493 108.800 -0.122 0.000 2.203 282 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.263 282 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.263 282 G C 0.451 175.286 174.900 -0.109 0.000 1.012 282 G CA 0.053 45.069 45.100 -0.140 0.000 0.749 282 G HN 0.503 nan 8.290 nan 0.000 0.512 283 L N -0.418 120.678 121.223 -0.211 0.000 2.660 283 L HA 0.150 4.490 4.340 -0.001 0.000 0.238 283 L C 2.338 179.155 176.870 -0.088 0.000 1.161 283 L CA -0.396 54.375 54.840 -0.114 0.000 0.937 283 L CB -0.675 41.308 42.059 -0.126 0.000 1.122 283 L HN 0.360 nan 8.230 nan 0.000 0.435 284 Y N 1.171 121.468 120.300 -0.006 0.000 1.782 284 Y HA -0.400 4.150 4.550 -0.001 0.000 0.187 284 Y C 2.433 178.325 175.900 -0.015 0.000 1.078 284 Y CA 2.013 60.109 58.100 -0.006 0.000 0.905 284 Y CB -1.343 37.127 38.460 0.016 0.000 0.749 284 Y HN 0.277 nan 8.280 nan 0.000 0.580 285 G N -0.983 107.925 108.800 0.179 0.000 2.920 285 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.208 285 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.208 285 G C 1.188 176.099 174.900 0.019 0.000 1.159 285 G CA 0.345 45.492 45.100 0.079 0.000 0.784 285 G HN 0.385 nan 8.290 nan 0.000 0.535 286 E N 0.745 120.943 120.200 -0.002 0.000 2.435 286 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 286 E C 0.356 176.903 176.600 -0.087 0.000 1.029 286 E CA -0.025 56.342 56.400 -0.055 0.000 0.865 286 E CB 0.128 29.779 29.700 -0.081 0.000 0.833 286 E HN 0.133 nan 8.360 nan 0.000 0.510 287 R N -0.050 120.410 120.500 -0.066 0.000 2.992 287 R HA -0.133 4.207 4.340 -0.001 0.000 0.263 287 R C -0.792 175.434 176.300 -0.124 0.000 0.902 287 R CA 0.242 56.294 56.100 -0.080 0.000 0.667 287 R CB -3.002 27.244 30.300 -0.089 0.000 1.504 287 R HN -0.067 nan 8.270 nan 0.000 0.489 288 V N 0.464 120.313 119.914 -0.109 0.000 2.417 288 V HA 0.916 5.036 4.120 -0.001 0.000 0.291 288 V C 1.150 177.314 176.094 0.116 0.000 1.024 288 V CA 0.023 62.235 62.300 -0.146 0.000 0.861 288 V CB 2.201 33.863 31.823 -0.268 0.000 0.985 288 V HN 0.740 nan 8.190 nan 0.000 0.436 289 G N 2.587 111.503 108.800 0.193 0.000 2.649 289 G HA2 0.892 4.852 3.960 -0.001 0.000 0.290 289 G HA3 0.892 4.852 3.960 -0.001 0.000 0.290 289 G C -1.464 173.720 174.900 0.473 0.000 1.426 289 G CA -0.133 45.181 45.100 0.357 0.000 0.794 289 G HN 1.160 nan 8.290 nan 0.000 0.483 290 A N -0.835 122.210 122.820 0.376 0.000 2.572 290 A HA 0.787 5.107 4.320 -0.001 0.000 0.295 290 A C -2.104 175.632 177.584 0.254 0.000 1.072 290 A CA -0.587 51.636 52.037 0.310 0.000 0.691 290 A CB 1.803 20.907 19.000 0.174 0.000 1.291 290 A HN 1.627 nan 8.150 nan 0.000 0.404 291 F N 1.211 121.204 119.950 0.073 0.000 2.507 291 F HA 0.730 5.257 4.527 -0.001 0.000 0.325 291 F C -0.202 175.593 175.800 -0.008 0.000 1.116 291 F CA 0.033 58.043 58.000 0.016 0.000 0.930 291 F CB 2.228 41.250 39.000 0.036 0.000 1.146 291 F HN 0.498 nan 8.300 nan 0.000 0.447 292 T N 5.420 119.580 114.554 -0.657 0.000 2.863 292 T HA 0.618 4.968 4.350 -0.001 0.000 0.285 292 T C -1.234 173.028 174.700 -0.730 0.000 1.009 292 T CA -0.597 61.206 62.100 -0.495 0.000 0.989 292 T CB 1.827 70.551 68.868 -0.240 0.000 1.004 292 T HN 0.352 nan 8.240 nan 0.000 0.455 293 V N 3.402 123.072 119.914 -0.407 0.000 2.409 293 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 293 V C -0.117 175.936 176.094 -0.067 0.000 1.020 293 V CA -0.756 61.394 62.300 -0.249 0.000 0.848 293 V CB 1.777 33.481 31.823 -0.198 0.000 0.990 293 V HN 0.721 nan 8.190 nan 0.000 0.430 294 V N 4.258 124.149 119.914 -0.040 0.000 2.509 294 V HA 0.455 4.575 4.120 -0.001 0.000 0.284 294 V C 0.129 176.257 176.094 0.056 0.000 1.047 294 V CA -0.135 62.176 62.300 0.018 0.000 0.952 294 V CB 1.296 33.098 31.823 -0.035 0.000 0.988 294 V HN 1.018 nan 8.190 nan 0.000 0.469 295 C N 3.341 122.682 119.300 0.068 0.000 3.044 295 C HA 0.389 4.849 4.460 -0.001 0.000 0.315 295 C C 1.716 176.741 174.990 0.059 0.000 1.320 295 C CA -0.938 58.124 59.018 0.074 0.000 1.582 295 C CB 2.145 29.917 27.740 0.054 0.000 2.039 295 C HN 0.981 nan 8.230 nan 0.000 0.466 296 K N 0.214 120.650 120.400 0.060 0.000 2.057 296 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 296 K C 0.060 176.680 176.600 0.033 0.000 1.049 296 K CA 2.021 58.336 56.287 0.046 0.000 0.931 296 K CB 0.061 32.592 32.500 0.051 0.000 0.714 296 K HN 0.930 nan 8.250 nan 0.000 0.440 297 D N -4.061 116.356 120.400 0.029 0.000 2.677 297 D HA 0.246 4.885 4.640 -0.001 0.000 0.298 297 D C -0.037 176.264 176.300 0.001 0.000 1.250 297 D CA -0.306 53.704 54.000 0.017 0.000 0.888 297 D CB 0.698 41.505 40.800 0.012 0.000 1.397 297 D HN -0.125 nan 8.370 nan 0.000 0.461 298 A N -0.501 122.312 122.820 -0.013 0.000 2.015 298 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 298 A C 1.768 179.322 177.584 -0.050 0.000 1.163 298 A CA 1.476 53.485 52.037 -0.048 0.000 0.646 298 A CB -0.740 18.232 19.000 -0.047 0.000 0.806 298 A HN 0.606 nan 8.150 nan 0.000 0.448 299 E N 0.187 120.371 120.200 -0.027 0.000 2.107 299 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 299 E C 1.902 178.490 176.600 -0.019 0.000 0.982 299 E CA 1.325 57.711 56.400 -0.023 0.000 0.809 299 E CB -0.183 29.510 29.700 -0.011 0.000 0.756 299 E HN 0.787 nan 8.360 nan 0.000 0.459 300 E N -0.129 120.067 120.200 -0.007 0.000 2.150 300 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 300 E C 1.893 178.485 176.600 -0.012 0.000 0.985 300 E CA 0.911 57.315 56.400 0.005 0.000 0.814 300 E CB -0.041 29.678 29.700 0.032 0.000 0.752 300 E HN 0.255 nan 8.360 nan 0.000 0.466 301 A N 1.328 124.125 122.820 -0.039 0.000 1.898 301 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 301 A C 2.028 179.559 177.584 -0.087 0.000 1.181 301 A CA 1.413 53.403 52.037 -0.078 0.000 0.620 301 A CB -0.353 18.561 19.000 -0.144 0.000 0.819 301 A HN 0.126 nan 8.150 nan 0.000 0.442 302 K N -0.604 119.748 120.400 -0.081 0.000 2.173 302 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 302 K C 2.301 178.873 176.600 -0.046 0.000 1.046 302 K CA 1.785 58.032 56.287 -0.066 0.000 0.929 302 K CB -0.161 32.306 32.500 -0.054 0.000 0.720 302 K HN 0.452 nan 8.250 nan 0.000 0.453 303 R N -0.167 120.310 120.500 -0.038 0.000 2.062 303 R HA -0.029 4.310 4.340 -0.001 0.000 0.226 303 R C 2.312 178.585 176.300 -0.045 0.000 1.125 303 R CA 0.912 56.989 56.100 -0.039 0.000 0.966 303 R CB -0.284 29.995 30.300 -0.036 0.000 0.861 303 R HN -0.021 nan 8.270 nan 0.000 0.433 304 V N 1.639 121.538 119.914 -0.026 0.000 2.332 304 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 304 V C 2.320 178.404 176.094 -0.017 0.000 1.055 304 V CA 2.016 64.318 62.300 0.003 0.000 1.038 304 V CB -0.509 31.298 31.823 -0.026 0.000 0.651 304 V HN 0.411 nan 8.190 nan 0.000 0.450 305 E N 0.680 120.854 120.200 -0.042 0.000 2.110 305 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 305 E C 2.355 178.955 176.600 0.002 0.000 0.988 305 E CA 1.601 57.981 56.400 -0.032 0.000 0.804 305 E CB -0.134 29.531 29.700 -0.057 0.000 0.745 305 E HN 0.747 nan 8.360 nan 0.000 0.458 306 S N 0.092 115.791 115.700 -0.002 0.000 2.382 306 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 306 S C 1.899 176.525 174.600 0.045 0.000 1.027 306 S CA 0.920 59.126 58.200 0.010 0.000 0.991 306 S CB -0.148 63.051 63.200 -0.002 0.000 0.823 306 S HN 0.261 nan 8.310 nan 0.000 0.469 307 Q N 0.851 120.689 119.800 0.063 0.000 2.269 307 Q HA 0.250 4.589 4.340 -0.001 0.000 0.201 307 Q C 2.330 178.494 176.000 0.274 0.000 0.946 307 Q CA 0.538 56.439 55.803 0.164 0.000 0.877 307 Q CB -0.460 28.297 28.738 0.033 0.000 0.963 307 Q HN 0.551 nan 8.270 nan 0.000 0.472 308 L N 0.648 122.001 121.223 0.217 0.000 2.046 308 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 308 L C 2.345 179.275 176.870 0.101 0.000 1.077 308 L CA 1.314 56.262 54.840 0.180 0.000 0.747 308 L CB -0.277 41.838 42.059 0.094 0.000 0.896 308 L HN 0.116 nan 8.230 nan 0.000 0.432 309 K N 0.170 120.608 120.400 0.062 0.000 2.057 309 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 309 K C 2.011 178.614 176.600 0.004 0.000 1.049 309 K CA 1.377 57.675 56.287 0.017 0.000 0.931 309 K CB -0.210 32.295 32.500 0.008 0.000 0.714 309 K HN 0.187 nan 8.250 nan 0.000 0.440 310 I N 0.746 121.342 120.570 0.043 0.000 2.361 310 I HA -0.276 3.893 4.170 -0.001 0.000 0.251 310 I C 1.913 178.047 176.117 0.028 0.000 1.133 310 I CA 1.142 62.466 61.300 0.039 0.000 1.413 310 I CB -0.029 38.021 38.000 0.083 0.000 1.073 310 I HN 0.140 nan 8.210 nan 0.000 0.424 311 L N -0.388 120.872 121.223 0.061 0.000 2.270 311 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 311 L C 2.203 179.034 176.870 -0.064 0.000 1.104 311 L CA 0.752 55.613 54.840 0.035 0.000 0.804 311 L CB 0.009 42.140 42.059 0.121 0.000 0.937 311 L HN 0.175 nan 8.230 nan 0.000 0.450 312 I N -1.662 118.840 120.570 -0.114 0.000 2.585 312 I HA -0.123 4.046 4.170 -0.001 0.000 0.254 312 I C 2.585 178.459 176.117 -0.404 0.000 1.129 312 I CA 0.151 61.263 61.300 -0.314 0.000 1.455 312 I CB -0.207 37.630 38.000 -0.271 0.000 1.111 312 I HN 0.137 nan 8.210 nan 0.000 0.433 313 R N 1.384 121.745 120.500 -0.233 0.000 2.136 313 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 313 R C -0.691 175.493 176.300 -0.193 0.000 1.131 313 R CA 2.118 58.099 56.100 -0.197 0.000 0.937 313 R CB -2.073 28.158 30.300 -0.115 0.000 0.863 313 R HN 0.257 nan 8.270 nan 0.000 0.435 314 P HA 0.055 nan 4.420 nan 0.000 0.245 314 P C 1.004 178.243 177.300 -0.101 0.000 1.212 314 P CA 0.683 63.721 63.100 -0.104 0.000 0.774 314 P CB 0.023 31.682 31.700 -0.068 0.000 0.999 315 L N -1.822 119.294 121.223 -0.178 0.000 2.286 315 L HA 0.079 4.419 4.340 -0.001 0.000 0.203 315 L C 1.252 178.127 176.870 0.010 0.000 1.068 315 L CA 0.898 55.685 54.840 -0.088 0.000 0.811 315 L CB -0.020 41.984 42.059 -0.092 0.000 0.989 315 L HN 0.052 nan 8.230 nan 0.000 0.467 316 Y N -6.090 114.201 120.300 -0.015 0.000 3.101 316 Y HA 0.365 4.915 4.550 -0.000 0.000 0.311 316 Y C 0.908 176.793 175.900 -0.025 0.000 0.967 316 Y CA -0.104 57.987 58.100 -0.014 0.000 1.233 316 Y CB -0.394 38.062 38.460 -0.006 0.000 1.406 316 Y HN -0.065 nan 8.280 nan 0.000 0.577 317 S N 0.695 116.263 115.700 -0.221 0.000 1.577 317 S HA -0.327 4.142 4.470 -0.001 0.000 0.240 317 S C -0.063 174.471 174.600 -0.111 0.000 0.755 317 S CA 2.145 60.248 58.200 -0.162 0.000 1.398 317 S CB -1.512 61.612 63.200 -0.125 0.000 1.552 317 S HN 0.980 nan 8.310 nan 0.000 0.510 318 N N 1.471 120.231 118.700 0.101 0.000 2.405 318 N HA 0.670 5.410 4.740 -0.001 0.000 0.274 318 N C -3.516 172.190 175.510 0.327 0.000 1.170 318 N CA -1.621 51.526 53.050 0.162 0.000 0.848 318 N CB 1.641 40.156 38.487 0.046 0.000 1.629 318 N HN 0.244 nan 8.380 nan 0.000 0.481 319 P HA 0.426 nan 4.420 nan 0.000 0.282 319 P C -2.683 174.618 177.300 0.001 0.000 1.259 319 P CA -1.467 61.683 63.100 0.083 0.000 0.826 319 P CB 0.065 31.803 31.700 0.064 0.000 1.064 320 P HA -0.049 nan 4.420 nan 0.000 0.264 320 P C 0.653 177.890 177.300 -0.105 0.000 1.183 320 P CA -0.005 63.047 63.100 -0.080 0.000 0.763 320 P CB 0.451 32.083 31.700 -0.114 0.000 0.807 321 L N 3.814 124.989 121.223 -0.080 0.000 2.209 321 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 321 L C 1.934 178.726 176.870 -0.131 0.000 1.094 321 L CA 1.673 56.458 54.840 -0.092 0.000 0.790 321 L CB -1.163 40.864 42.059 -0.053 0.000 0.932 321 L HN 0.238 nan 8.230 nan 0.000 0.447 322 N N -0.501 118.126 118.700 -0.122 0.000 2.109 322 N HA -0.091 4.649 4.740 -0.001 0.000 0.188 322 N C 1.917 177.329 175.510 -0.163 0.000 1.034 322 N CA 1.567 54.545 53.050 -0.120 0.000 0.846 322 N CB -0.523 37.909 38.487 -0.091 0.000 1.010 322 N HN 0.355 nan 8.380 nan 0.000 0.425 323 G N -0.044 108.641 108.800 -0.192 0.000 2.476 323 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 323 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 323 G C 1.568 176.250 174.900 -0.363 0.000 1.164 323 G CA 1.140 46.092 45.100 -0.247 0.000 0.768 323 G HN 0.498 nan 8.290 nan 0.000 0.560 324 A N 0.678 123.216 122.820 -0.470 0.000 1.940 324 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 324 A C 2.454 179.817 177.584 -0.368 0.000 1.176 324 A CA 1.790 53.415 52.037 -0.687 0.000 0.631 324 A CB -0.392 18.163 19.000 -0.742 0.000 0.814 324 A HN 0.395 nan 8.150 nan 0.000 0.446 325 R N -0.732 119.630 120.500 -0.231 0.000 2.115 325 R HA 0.021 4.360 4.340 -0.001 0.000 0.230 325 R C 1.925 178.143 176.300 -0.136 0.000 1.111 325 R CA 1.353 57.370 56.100 -0.137 0.000 0.976 325 R CB -0.419 29.819 30.300 -0.103 0.000 0.870 325 R HN 0.576 nan 8.270 nan 0.000 0.445 326 I N 0.387 120.854 120.570 -0.172 0.000 2.179 326 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 326 I C 2.521 178.516 176.117 -0.204 0.000 1.088 326 I CA 1.398 62.597 61.300 -0.168 0.000 1.357 326 I CB -0.291 37.606 38.000 -0.172 0.000 1.051 326 I HN 0.201 nan 8.210 nan 0.000 0.409 327 A N 0.416 123.079 122.820 -0.262 0.000 1.897 327 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 327 A C 2.503 179.989 177.584 -0.164 0.000 1.181 327 A CA 1.468 53.323 52.037 -0.303 0.000 0.620 327 A CB -0.809 17.935 19.000 -0.426 0.000 0.821 327 A HN 0.409 nan 8.150 nan 0.000 0.443 328 A N -1.019 121.771 122.820 -0.050 0.000 1.972 328 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 328 A C 2.273 179.829 177.584 -0.046 0.000 1.169 328 A CA 2.300 54.335 52.037 -0.005 0.000 0.635 328 A CB -1.129 17.896 19.000 0.042 0.000 0.810 328 A HN 0.414 nan 8.150 nan 0.000 0.446 329 T N 0.099 114.610 114.554 -0.071 0.000 2.737 329 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 329 T C 1.803 176.468 174.700 -0.058 0.000 1.038 329 T CA 1.420 63.485 62.100 -0.057 0.000 1.144 329 T CB -0.348 68.483 68.868 -0.063 0.000 0.866 329 T HN 0.425 nan 8.240 nan 0.000 0.434 330 I N 0.850 121.357 120.570 -0.104 0.000 2.090 330 I HA -0.163 4.007 4.170 -0.001 0.000 0.236 330 I C 2.364 178.453 176.117 -0.047 0.000 1.064 330 I CA 1.275 62.518 61.300 -0.096 0.000 1.324 330 I CB -0.494 37.358 38.000 -0.248 0.000 1.044 330 I HN 0.181 nan 8.210 nan 0.000 0.399 331 L N 0.355 121.517 121.223 -0.102 0.000 2.064 331 L HA -0.271 4.068 4.340 -0.001 0.000 0.216 331 L C 2.414 179.290 176.870 0.010 0.000 1.077 331 L CA 2.301 57.122 54.840 -0.032 0.000 0.766 331 L CB -1.202 40.813 42.059 -0.073 0.000 0.890 331 L HN 0.517 nan 8.230 nan 0.000 0.435 332 T N -5.240 109.311 114.554 -0.005 0.000 3.122 332 T HA 0.066 4.416 4.350 -0.001 0.000 0.250 332 T C 0.673 175.380 174.700 0.013 0.000 1.067 332 T CA -0.050 62.053 62.100 0.005 0.000 0.966 332 T CB 0.214 69.081 68.868 -0.002 0.000 1.002 332 T HN 0.111 nan 8.240 nan 0.000 0.542 333 S N 2.078 117.789 115.700 0.020 0.000 2.498 333 S HA 0.466 4.936 4.470 -0.001 0.000 0.324 333 S C -1.954 172.672 174.600 0.043 0.000 1.071 333 S CA -1.706 56.509 58.200 0.025 0.000 1.113 333 S CB 1.487 64.699 63.200 0.020 0.000 0.976 333 S HN -0.032 nan 8.310 nan 0.000 0.462 334 P HA -0.078 nan 4.420 nan 0.000 0.216 334 P C 0.591 177.922 177.300 0.052 0.000 1.150 334 P CA 1.059 64.186 63.100 0.045 0.000 0.837 334 P CB 0.166 31.884 31.700 0.030 0.000 0.786 335 D N -0.755 119.672 120.400 0.045 0.000 2.081 335 D HA -0.109 4.531 4.640 -0.001 0.000 0.194 335 D C 2.074 178.415 176.300 0.068 0.000 0.986 335 D CA 0.960 54.989 54.000 0.047 0.000 0.837 335 D CB -1.066 39.755 40.800 0.036 0.000 0.985 335 D HN 0.026 nan 8.370 nan 0.000 0.448 336 L N 0.462 121.726 121.223 0.068 0.000 2.013 336 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 336 L C 2.618 179.587 176.870 0.164 0.000 1.073 336 L CA 1.348 56.244 54.840 0.092 0.000 0.753 336 L CB -0.223 41.870 42.059 0.057 0.000 0.890 336 L HN 0.050 nan 8.230 nan 0.000 0.432 337 R N 0.283 120.881 120.500 0.164 0.000 2.082 337 R HA -0.260 4.080 4.340 -0.001 0.000 0.234 337 R C 2.412 178.859 176.300 0.245 0.000 1.136 337 R CA 2.140 58.402 56.100 0.270 0.000 0.935 337 R CB -0.268 30.151 30.300 0.199 0.000 0.842 337 R HN 0.220 nan 8.270 nan 0.000 0.430 338 K N 0.461 120.938 120.400 0.129 0.000 2.034 338 K HA -0.301 4.019 4.320 -0.001 0.000 0.214 338 K C 2.226 178.859 176.600 0.055 0.000 1.051 338 K CA 2.259 58.585 56.287 0.066 0.000 0.931 338 K CB -0.226 32.300 32.500 0.043 0.000 0.715 338 K HN 0.345 nan 8.250 nan 0.000 0.446 339 Q N -0.404 119.449 119.800 0.088 0.000 2.030 339 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 339 Q C 1.977 178.046 176.000 0.114 0.000 0.986 339 Q CA 2.228 58.083 55.803 0.088 0.000 0.843 339 Q CB -0.420 28.378 28.738 0.100 0.000 0.904 339 Q HN 0.572 nan 8.270 nan 0.000 0.420 340 W N 1.180 122.495 121.300 0.024 0.000 2.321 340 W HA -0.214 4.445 4.660 -0.001 0.000 0.306 340 W C 1.486 178.027 176.519 0.035 0.000 1.217 340 W CA 1.539 58.902 57.345 0.030 0.000 1.257 340 W CB -0.503 28.976 29.460 0.030 0.000 1.145 340 W HN 0.196 nan 8.180 nan 0.000 0.509 341 L N 0.531 121.517 121.223 -0.395 0.000 2.191 341 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 341 L C 2.583 179.240 176.870 -0.356 0.000 1.103 341 L CA 1.627 56.100 54.840 -0.612 0.000 0.769 341 L CB -0.815 41.022 42.059 -0.370 0.000 0.908 341 L HN 0.108 nan 8.230 nan 0.000 0.438 342 Q N -0.344 119.348 119.800 -0.180 0.000 2.172 342 Q HA -0.181 4.159 4.340 -0.001 0.000 0.200 342 Q C 2.014 177.954 176.000 -0.100 0.000 0.964 342 Q CA 1.233 56.968 55.803 -0.112 0.000 0.855 342 Q CB 0.075 28.786 28.738 -0.045 0.000 0.918 342 Q HN 0.528 nan 8.270 nan 0.000 0.444 343 E N -0.329 119.823 120.200 -0.081 0.000 2.112 343 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 343 E C 2.032 178.611 176.600 -0.035 0.000 0.979 343 E CA 0.956 57.370 56.400 0.024 0.000 0.814 343 E CB 0.124 29.913 29.700 0.149 0.000 0.762 343 E HN 0.090 nan 8.360 nan 0.000 0.460 344 V N 1.961 121.757 119.914 -0.197 0.000 2.233 344 V HA -0.329 3.791 4.120 -0.001 0.000 0.247 344 V C 2.413 178.382 176.094 -0.209 0.000 1.050 344 V CA 2.077 64.250 62.300 -0.211 0.000 1.010 344 V CB -0.494 31.053 31.823 -0.460 0.000 0.637 344 V HN 0.207 nan 8.190 nan 0.000 0.444 345 K N -0.015 120.254 120.400 -0.218 0.000 2.089 345 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 345 K C 2.114 178.626 176.600 -0.147 0.000 1.048 345 K CA 1.936 58.121 56.287 -0.170 0.000 0.926 345 K CB -0.772 31.642 32.500 -0.144 0.000 0.714 345 K HN 0.528 nan 8.250 nan 0.000 0.448 346 G N 1.191 109.919 108.800 -0.120 0.000 2.587 346 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 346 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 346 G C 1.472 176.285 174.900 -0.145 0.000 1.240 346 G CA 1.456 46.494 45.100 -0.102 0.000 0.794 346 G HN 0.282 nan 8.290 nan 0.000 0.580 347 M N 0.924 120.389 119.600 -0.225 0.000 2.089 347 M HA -0.145 4.335 4.480 -0.001 0.000 0.257 347 M C 3.052 179.140 176.300 -0.353 0.000 1.071 347 M CA 1.721 56.782 55.300 -0.399 0.000 1.096 347 M CB -0.531 31.567 32.600 -0.836 0.000 1.330 347 M HN 0.335 nan 8.290 nan 0.000 0.403 348 A N 0.734 123.307 122.820 -0.411 0.000 1.849 348 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 348 A C 1.767 179.231 177.584 -0.200 0.000 1.202 348 A CA 2.365 54.187 52.037 -0.358 0.000 0.629 348 A CB -1.060 17.777 19.000 -0.271 0.000 0.834 348 A HN 0.455 nan 8.150 nan 0.000 0.447 349 D N -1.091 119.221 120.400 -0.147 0.000 2.221 349 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 349 D C 1.987 178.242 176.300 -0.075 0.000 0.982 349 D CA 1.261 55.203 54.000 -0.097 0.000 0.857 349 D CB -0.329 40.422 40.800 -0.081 0.000 0.934 349 D HN 0.573 nan 8.370 nan 0.000 0.475 350 R N 0.346 120.807 120.500 -0.065 0.000 2.066 350 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 350 R C 2.174 178.452 176.300 -0.036 0.000 1.131 350 R CA 0.718 56.800 56.100 -0.030 0.000 0.955 350 R CB -0.057 30.258 30.300 0.026 0.000 0.851 350 R HN 0.066 nan 8.270 nan 0.000 0.432 351 I N 1.095 121.638 120.570 -0.044 0.000 2.179 351 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 351 I C 2.452 178.531 176.117 -0.063 0.000 1.088 351 I CA 1.381 62.645 61.300 -0.060 0.000 1.357 351 I CB -0.817 37.119 38.000 -0.107 0.000 1.051 351 I HN 0.286 nan 8.210 nan 0.000 0.409 352 I N 1.161 121.687 120.570 -0.073 0.000 2.127 352 I HA -0.342 3.828 4.170 -0.001 0.000 0.241 352 I C 2.816 178.905 176.117 -0.047 0.000 1.075 352 I CA 2.007 63.273 61.300 -0.057 0.000 1.334 352 I CB -0.310 37.653 38.000 -0.061 0.000 1.040 352 I HN 0.298 nan 8.210 nan 0.000 0.405 353 S N 0.478 116.149 115.700 -0.048 0.000 2.419 353 S HA -0.193 4.276 4.470 -0.001 0.000 0.235 353 S C 1.987 176.562 174.600 -0.041 0.000 1.019 353 S CA 0.985 59.160 58.200 -0.042 0.000 0.982 353 S CB -0.291 62.886 63.200 -0.039 0.000 0.789 353 S HN 0.278 nan 8.310 nan 0.000 0.490 354 M N 1.415 120.988 119.600 -0.045 0.000 2.229 354 M HA 0.119 4.598 4.480 -0.001 0.000 0.264 354 M C 2.314 178.583 176.300 -0.051 0.000 1.063 354 M CA 1.131 56.403 55.300 -0.047 0.000 1.114 354 M CB -1.088 31.482 32.600 -0.051 0.000 1.387 354 M HN 0.422 nan 8.290 nan 0.000 0.420 355 R N -0.400 120.072 120.500 -0.046 0.000 2.057 355 R HA -0.075 4.265 4.340 -0.001 0.000 0.229 355 R C 2.213 178.484 176.300 -0.049 0.000 1.136 355 R CA 2.009 58.082 56.100 -0.045 0.000 0.952 355 R CB -0.744 29.540 30.300 -0.028 0.000 0.848 355 R HN 0.443 nan 8.270 nan 0.000 0.430 356 T N 0.308 114.839 114.554 -0.039 0.000 2.720 356 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 356 T C 1.855 176.531 174.700 -0.040 0.000 1.037 356 T CA 1.199 63.278 62.100 -0.034 0.000 1.144 356 T CB -0.256 68.596 68.868 -0.027 0.000 0.864 356 T HN 0.290 nan 8.240 nan 0.000 0.444 357 Q N 0.166 119.940 119.800 -0.043 0.000 2.172 357 Q HA 0.107 4.447 4.340 -0.001 0.000 0.200 357 Q C 2.276 178.238 176.000 -0.064 0.000 0.964 357 Q CA 0.690 56.466 55.803 -0.045 0.000 0.855 357 Q CB -0.300 28.415 28.738 -0.038 0.000 0.918 357 Q HN 0.331 nan 8.270 nan 0.000 0.444 358 L N -0.028 121.145 121.223 -0.083 0.000 2.093 358 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 358 L C 1.931 178.700 176.870 -0.169 0.000 1.085 358 L CA 1.406 56.168 54.840 -0.130 0.000 0.755 358 L CB -0.326 41.645 42.059 -0.147 0.000 0.904 358 L HN -0.011 nan 8.230 nan 0.000 0.435 359 V N -1.613 118.229 119.914 -0.121 0.000 2.379 359 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 359 V C 2.651 178.713 176.094 -0.053 0.000 1.044 359 V CA 1.631 63.877 62.300 -0.090 0.000 1.036 359 V CB -0.279 31.529 31.823 -0.025 0.000 0.664 359 V HN 0.500 nan 8.190 nan 0.000 0.453 360 S N 0.261 115.934 115.700 -0.044 0.000 2.356 360 S HA -0.219 4.250 4.470 -0.001 0.000 0.223 360 S C 1.740 176.317 174.600 -0.037 0.000 1.032 360 S CA 2.057 60.240 58.200 -0.028 0.000 1.005 360 S CB -0.556 62.629 63.200 -0.025 0.000 0.867 360 S HN 0.737 nan 8.310 nan 0.000 0.449 361 N N 0.330 118.996 118.700 -0.057 0.000 2.453 361 N HA 0.040 4.780 4.740 -0.001 0.000 0.183 361 N C 1.487 176.951 175.510 -0.077 0.000 1.041 361 N CA 0.523 53.542 53.050 -0.053 0.000 0.900 361 N CB -0.059 38.400 38.487 -0.048 0.000 0.961 361 N HN 0.335 nan 8.380 nan 0.000 0.443 362 L N 0.795 121.944 121.223 -0.123 0.000 2.162 362 L HA -0.035 4.305 4.340 -0.001 0.000 0.205 362 L C 2.305 179.143 176.870 -0.053 0.000 1.086 362 L CA 0.855 55.607 54.840 -0.147 0.000 0.778 362 L CB -0.088 41.754 42.059 -0.362 0.000 0.928 362 L HN 0.008 nan 8.230 nan 0.000 0.446 363 K N 0.338 120.736 120.400 -0.004 0.000 2.032 363 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 363 K C 2.099 178.681 176.600 -0.030 0.000 1.048 363 K CA 1.611 57.899 56.287 0.002 0.000 0.927 363 K CB 0.014 32.525 32.500 0.018 0.000 0.712 363 K HN 0.111 nan 8.250 nan 0.000 0.441 364 K N 0.433 120.817 120.400 -0.026 0.000 2.211 364 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 364 K C 1.467 178.060 176.600 -0.011 0.000 1.050 364 K CA 0.912 57.191 56.287 -0.014 0.000 0.945 364 K CB 0.196 32.694 32.500 -0.004 0.000 0.732 364 K HN 0.139 nan 8.250 nan 0.000 0.451 365 E N -0.048 120.131 120.200 -0.034 0.000 2.502 365 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 365 E C 0.206 176.706 176.600 -0.166 0.000 1.062 365 E CA 0.368 56.758 56.400 -0.017 0.000 0.867 365 E CB 0.384 30.104 29.700 0.034 0.000 0.888 365 E HN 0.403 nan 8.360 nan 0.000 0.510 366 G N 2.278 110.979 108.800 -0.166 0.000 2.502 366 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.273 366 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.273 366 G C -0.179 174.501 174.900 -0.367 0.000 1.021 366 G CA 0.584 45.580 45.100 -0.173 0.000 1.333 366 G HN 0.160 nan 8.290 nan 0.000 0.508 367 S N 0.159 115.719 115.700 -0.234 0.000 2.549 367 S HA 0.736 5.206 4.470 -0.001 0.000 0.297 367 S C 1.303 175.884 174.600 -0.033 0.000 1.115 367 S CA 0.235 58.370 58.200 -0.107 0.000 1.059 367 S CB 1.811 65.150 63.200 0.232 0.000 1.046 367 S HN 0.649 nan 8.310 nan 0.000 0.506 368 S N 1.507 117.129 115.700 -0.131 0.000 2.503 368 S HA 0.169 4.639 4.470 -0.001 0.000 0.215 368 S C 0.016 174.454 174.600 -0.270 0.000 1.003 368 S CA 0.167 58.236 58.200 -0.217 0.000 0.910 368 S CB -0.165 62.860 63.200 -0.291 0.000 0.790 368 S HN 0.794 nan 8.310 nan 0.000 0.514 369 H N 1.657 120.642 119.070 -0.142 0.000 2.629 369 H HA 0.230 4.786 4.556 -0.001 0.000 0.357 369 H C 0.282 175.263 175.328 -0.577 0.000 1.121 369 H CA -0.311 55.474 56.048 -0.440 0.000 1.406 369 H CB 0.373 29.687 29.762 -0.746 0.000 1.456 369 H HN 0.042 nan 8.280 nan 0.000 0.579 370 N N 2.428 120.923 118.700 -0.342 0.000 2.422 370 N HA -0.006 4.733 4.740 -0.001 0.000 0.264 370 N C -1.058 174.304 175.510 -0.246 0.000 1.063 370 N CA -0.429 52.500 53.050 -0.203 0.000 0.959 370 N CB 0.379 38.823 38.487 -0.073 0.000 1.087 370 N HN 0.596 nan 8.380 nan 0.000 0.483 371 W N 2.039 123.372 121.300 0.055 0.000 2.599 371 W HA 0.212 4.871 4.660 -0.001 0.000 0.396 371 W C 1.551 177.920 176.519 -0.250 0.000 0.944 371 W CA -0.462 56.786 57.345 -0.162 0.000 2.042 371 W CB -0.034 29.319 29.460 -0.178 0.000 1.184 371 W HN 0.629 nan 8.180 nan 0.000 0.604 372 Q N 0.615 120.474 119.800 0.099 0.000 2.234 372 Q HA -0.300 4.040 4.340 -0.001 0.000 0.206 372 Q C 2.014 178.055 176.000 0.068 0.000 0.980 372 Q CA 2.119 57.962 55.803 0.067 0.000 0.869 372 Q CB -0.921 27.859 28.738 0.070 0.000 0.912 372 Q HN 0.515 nan 8.270 nan 0.000 0.436 373 H N 1.355 120.500 119.070 0.124 0.000 2.319 373 H HA -0.163 4.392 4.556 -0.001 0.000 0.297 373 H C 1.979 177.399 175.328 0.153 0.000 1.097 373 H CA 1.610 57.737 56.048 0.131 0.000 1.285 373 H CB -0.803 29.049 29.762 0.150 0.000 1.368 373 H HN 0.367 nan 8.280 nan 0.000 0.495 374 I N 1.752 122.178 120.570 -0.240 0.000 2.290 374 I HA -0.275 3.895 4.170 -0.001 0.000 0.253 374 I C 2.321 178.439 176.117 0.001 0.000 1.112 374 I CA 2.248 63.501 61.300 -0.079 0.000 1.377 374 I CB -0.477 37.435 38.000 -0.147 0.000 1.060 374 I HN 0.506 nan 8.210 nan 0.000 0.428 375 T N -4.200 110.357 114.554 0.005 0.000 3.015 375 T HA 0.065 4.415 4.350 -0.001 0.000 0.250 375 T C 1.385 176.102 174.700 0.029 0.000 1.057 375 T CA 0.017 62.124 62.100 0.012 0.000 1.066 375 T CB -0.005 68.864 68.868 0.003 0.000 0.959 375 T HN 0.105 nan 8.240 nan 0.000 0.488 376 D N 1.882 122.314 120.400 0.053 0.000 2.117 376 D HA 0.018 4.657 4.640 -0.001 0.000 0.198 376 D C 1.109 177.450 176.300 0.069 0.000 0.982 376 D CA 0.808 54.842 54.000 0.058 0.000 0.828 376 D CB -0.257 40.590 40.800 0.078 0.000 0.967 376 D HN 0.542 nan 8.370 nan 0.000 0.464 377 Q N -0.115 119.747 119.800 0.105 0.000 2.479 377 Q HA 0.302 4.642 4.340 -0.001 0.000 0.267 377 Q C -0.273 175.775 176.000 0.080 0.000 1.071 377 Q CA 0.455 56.329 55.803 0.117 0.000 0.935 377 Q CB 1.060 29.902 28.738 0.173 0.000 1.295 377 Q HN 0.144 nan 8.270 nan 0.000 0.476 378 I N 0.531 121.152 120.570 0.084 0.000 2.533 378 I HA 0.604 4.774 4.170 -0.001 0.000 0.290 378 I C 0.134 176.277 176.117 0.044 0.000 1.056 378 I CA -0.201 61.133 61.300 0.056 0.000 1.057 378 I CB 2.167 40.209 38.000 0.070 0.000 1.240 378 I HN 0.800 nan 8.210 nan 0.000 0.423 379 G N 4.760 113.557 108.800 -0.004 0.000 2.566 379 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.599 379 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.599 379 G C 0.153 175.018 174.900 -0.057 0.000 1.292 379 G CA -0.147 44.923 45.100 -0.050 0.000 0.922 379 G HN 0.888 nan 8.290 nan 0.000 0.514 380 M N -1.364 118.173 119.600 -0.106 0.000 2.659 380 M HA 0.568 5.047 4.480 -0.001 0.000 0.243 380 M C -0.174 175.886 176.300 -0.399 0.000 1.111 380 M CA 0.918 56.082 55.300 -0.226 0.000 1.070 380 M CB 0.027 32.516 32.600 -0.186 0.000 1.525 380 M HN 0.251 nan 8.290 nan 0.000 0.517 381 F N 0.586 120.577 119.950 0.067 0.000 2.507 381 F HA 0.545 5.072 4.527 -0.001 0.000 0.325 381 F C -0.530 175.358 175.800 0.147 0.000 1.116 381 F CA -1.581 56.484 58.000 0.108 0.000 0.930 381 F CB 1.705 40.766 39.000 0.102 0.000 1.146 381 F HN 0.039 nan 8.300 nan 0.000 0.447 382 C N 5.217 124.761 119.300 0.407 0.000 2.397 382 C HA 0.629 5.088 4.460 -0.001 0.000 0.325 382 C C -1.027 174.239 174.990 0.460 0.000 1.201 382 C CA -0.904 58.326 59.018 0.353 0.000 1.377 382 C CB -0.623 27.250 27.740 0.222 0.000 2.038 382 C HN 0.602 nan 8.230 nan 0.000 0.457 383 F N 4.970 125.035 119.950 0.192 0.000 2.421 383 F HA 0.288 4.814 4.527 -0.001 0.000 0.358 383 F C 1.902 177.869 175.800 0.279 0.000 1.115 383 F CA 0.119 58.213 58.000 0.158 0.000 1.160 383 F CB 1.543 40.570 39.000 0.045 0.000 1.123 383 F HN 0.788 nan 8.300 nan 0.000 0.508 384 T N -0.645 114.077 114.554 0.281 0.000 3.043 384 T HA 0.247 4.597 4.350 -0.001 0.000 0.263 384 T C 1.741 176.717 174.700 0.460 0.000 1.094 384 T CA 0.677 63.003 62.100 0.377 0.000 1.127 384 T CB -0.089 68.897 68.868 0.197 0.000 0.905 384 T HN 0.922 nan 8.240 nan 0.000 0.490 385 G N 1.366 110.303 108.800 0.228 0.000 2.234 385 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.235 385 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.235 385 G C 0.082 175.031 174.900 0.081 0.000 0.997 385 G CA -0.066 45.110 45.100 0.126 0.000 0.623 385 G HN 0.626 nan 8.290 nan 0.000 0.514 386 L N 1.347 122.635 121.223 0.108 0.000 2.653 386 L HA 0.069 4.409 4.340 -0.001 0.000 0.288 386 L C 1.302 178.166 176.870 -0.010 0.000 1.243 386 L CA 0.685 55.554 54.840 0.048 0.000 0.906 386 L CB 0.261 42.333 42.059 0.020 0.000 1.154 386 L HN 0.213 nan 8.230 nan 0.000 0.498 387 K N 4.723 125.117 120.400 -0.010 0.000 2.107 387 K HA 0.173 4.493 4.320 -0.001 0.000 0.251 387 K C -1.527 175.059 176.600 -0.023 0.000 1.012 387 K CA -1.540 54.736 56.287 -0.018 0.000 0.920 387 K CB 0.981 33.473 32.500 -0.013 0.000 1.033 387 K HN 0.218 nan 8.250 nan 0.000 0.478 388 P HA -0.157 nan 4.420 nan 0.000 0.215 388 P C 0.306 177.599 177.300 -0.011 0.000 1.157 388 P CA 1.454 64.542 63.100 -0.019 0.000 0.863 388 P CB 0.262 31.955 31.700 -0.012 0.000 0.787 389 E N -0.059 120.138 120.200 -0.005 0.000 2.058 389 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 389 E C 2.112 178.712 176.600 0.000 0.000 0.997 389 E CA 1.294 57.694 56.400 0.001 0.000 0.801 389 E CB -1.184 28.518 29.700 0.004 0.000 0.746 389 E HN 0.386 nan 8.360 nan 0.000 0.450 390 Q N 0.339 120.136 119.800 -0.004 0.000 2.135 390 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 390 Q C 2.269 178.255 176.000 -0.025 0.000 0.981 390 Q CA 1.530 57.326 55.803 -0.010 0.000 0.856 390 Q CB -0.174 28.557 28.738 -0.011 0.000 0.902 390 Q HN 0.192 nan 8.270 nan 0.000 0.425 391 V N 1.075 120.972 119.914 -0.028 0.000 2.427 391 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 391 V C 1.926 178.004 176.094 -0.028 0.000 1.051 391 V CA 1.704 63.982 62.300 -0.036 0.000 1.048 391 V CB -0.474 31.326 31.823 -0.039 0.000 0.666 391 V HN 0.334 nan 8.190 nan 0.000 0.456 392 E N 0.197 120.390 120.200 -0.012 0.000 2.051 392 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 392 E C 2.498 179.101 176.600 0.005 0.000 0.991 392 E CA 1.180 57.577 56.400 -0.005 0.000 0.799 392 E CB -0.165 29.537 29.700 0.004 0.000 0.748 392 E HN 0.562 nan 8.360 nan 0.000 0.449 393 R N 0.494 121.009 120.500 0.025 0.000 2.081 393 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 393 R C 2.477 178.862 176.300 0.142 0.000 1.131 393 R CA 0.889 57.035 56.100 0.076 0.000 0.960 393 R CB -0.370 29.986 30.300 0.094 0.000 0.856 393 R HN 0.176 nan 8.270 nan 0.000 0.436 394 L N -0.063 121.197 121.223 0.061 0.000 2.191 394 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 394 L C 2.200 179.069 176.870 -0.002 0.000 1.103 394 L CA 1.102 55.961 54.840 0.031 0.000 0.769 394 L CB -0.249 41.745 42.059 -0.108 0.000 0.908 394 L HN 0.216 nan 8.230 nan 0.000 0.438 395 T N -1.340 113.162 114.554 -0.086 0.000 2.937 395 T HA -0.055 4.295 4.350 -0.001 0.000 0.260 395 T C 1.946 176.571 174.700 -0.125 0.000 1.051 395 T CA 0.620 62.571 62.100 -0.249 0.000 1.141 395 T CB 0.231 68.930 68.868 -0.280 0.000 0.879 395 T HN 0.106 nan 8.240 nan 0.000 0.459 396 K N 1.465 121.846 120.400 -0.031 0.000 1.975 396 K HA 0.032 4.351 4.320 -0.001 0.000 0.210 396 K C 2.110 178.689 176.600 -0.034 0.000 1.041 396 K CA 1.386 57.663 56.287 -0.017 0.000 0.942 396 K CB -0.415 32.083 32.500 -0.003 0.000 0.729 396 K HN 0.385 nan 8.250 nan 0.000 0.439 397 E N -0.868 119.306 120.200 -0.042 0.000 2.435 397 E HA 0.001 4.351 4.350 -0.001 0.000 0.195 397 E C 0.786 177.051 176.600 -0.558 0.000 1.029 397 E CA 0.574 56.794 56.400 -0.300 0.000 0.865 397 E CB 0.135 29.581 29.700 -0.423 0.000 0.833 397 E HN 0.244 nan 8.360 nan 0.000 0.510 398 F N -1.799 118.152 119.950 0.002 0.000 2.925 398 F HA 0.215 4.742 4.527 -0.001 0.000 0.359 398 F C 0.571 176.429 175.800 0.097 0.000 1.038 398 F CA -0.357 57.682 58.000 0.065 0.000 1.130 398 F CB 0.846 39.818 39.000 -0.047 0.000 1.093 398 F HN -0.320 nan 8.300 nan 0.000 0.561 399 S N 1.099 116.881 115.700 0.135 0.000 3.587 399 S HA -0.141 4.329 4.470 -0.001 0.000 0.337 399 S C -0.040 174.607 174.600 0.078 0.000 1.119 399 S CA 0.214 58.426 58.200 0.020 0.000 0.976 399 S CB -1.922 61.397 63.200 0.199 0.000 0.922 399 S HN 0.093 nan 8.310 nan 0.000 0.503 400 V N 1.927 121.848 119.914 0.012 0.000 2.455 400 V HA 0.294 4.414 4.120 -0.001 0.000 0.273 400 V C 0.058 176.082 176.094 -0.116 0.000 1.045 400 V CA -0.030 62.281 62.300 0.019 0.000 0.976 400 V CB 0.164 31.953 31.823 -0.056 0.000 0.993 400 V HN 0.410 nan 8.190 nan 0.000 0.475 401 Y N 6.666 127.024 120.300 0.096 0.000 2.331 401 Y HA 0.749 5.298 4.550 -0.001 0.000 0.338 401 Y C 0.321 176.221 175.900 0.000 0.000 0.976 401 Y CA -0.567 57.569 58.100 0.061 0.000 1.137 401 Y CB 1.477 39.986 38.460 0.081 0.000 1.172 401 Y HN 0.745 nan 8.280 nan 0.000 0.478 402 M N -0.083 119.595 119.600 0.131 0.000 2.773 402 M HA 0.552 5.031 4.480 -0.001 0.000 0.270 402 M C -0.781 175.548 176.300 0.049 0.000 1.238 402 M CA -1.175 54.166 55.300 0.070 0.000 0.832 402 M CB 1.622 34.238 32.600 0.026 0.000 1.672 402 M HN 0.353 nan 8.290 nan 0.000 0.480 403 T N -1.621 112.948 114.554 0.025 0.000 2.913 403 T HA 0.379 4.728 4.350 -0.001 0.000 0.297 403 T C 0.617 175.291 174.700 -0.042 0.000 1.029 403 T CA -0.763 61.338 62.100 0.001 0.000 1.104 403 T CB 0.907 69.773 68.868 -0.003 0.000 0.964 403 T HN 0.774 nan 8.240 nan 0.000 0.532 404 K N 1.295 121.674 120.400 -0.034 0.000 2.281 404 K HA -0.142 4.178 4.320 -0.001 0.000 0.203 404 K C 1.479 178.021 176.600 -0.096 0.000 1.046 404 K CA 1.582 57.840 56.287 -0.048 0.000 0.938 404 K CB -0.338 32.148 32.500 -0.023 0.000 0.737 404 K HN 0.845 nan 8.250 nan 0.000 0.458 405 D N 0.242 120.557 120.400 -0.141 0.000 2.403 405 D HA -0.071 4.569 4.640 -0.001 0.000 0.227 405 D C 1.091 177.103 176.300 -0.480 0.000 0.995 405 D CA 0.940 54.773 54.000 -0.279 0.000 0.928 405 D CB -0.407 40.226 40.800 -0.277 0.000 0.887 405 D HN 0.276 nan 8.370 nan 0.000 0.529 406 G N 0.355 108.976 108.800 -0.298 0.000 2.160 406 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.251 406 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.251 406 G C 0.167 174.885 174.900 -0.303 0.000 1.008 406 G CA 0.090 45.040 45.100 -0.250 0.000 0.724 406 G HN 0.617 nan 8.290 nan 0.000 0.514 407 R N 0.338 120.645 120.500 -0.321 0.000 2.389 407 R HA 0.541 4.880 4.340 -0.001 0.000 0.295 407 R C 0.826 177.164 176.300 0.064 0.000 1.075 407 R CA -0.279 55.764 56.100 -0.094 0.000 1.005 407 R CB 0.142 30.467 30.300 0.041 0.000 0.987 407 R HN 0.642 nan 8.270 nan 0.000 0.452 408 I N 0.097 120.760 120.570 0.155 0.000 2.493 408 I HA 0.344 4.514 4.170 -0.001 0.000 0.298 408 I C -0.156 176.115 176.117 0.257 0.000 0.998 408 I CA -0.672 60.719 61.300 0.152 0.000 1.137 408 I CB 2.145 40.192 38.000 0.077 0.000 1.310 408 I HN 0.335 nan 8.210 nan 0.000 0.445 409 S N 3.578 119.402 115.700 0.207 0.000 2.448 409 S HA 0.258 4.727 4.470 -0.001 0.000 0.279 409 S C 0.957 175.552 174.600 -0.008 0.000 1.195 409 S CA -0.667 57.588 58.200 0.090 0.000 1.051 409 S CB 0.852 64.101 63.200 0.081 0.000 0.948 409 S HN 0.544 nan 8.310 nan 0.000 0.493 410 V N 5.801 125.686 119.914 -0.049 0.000 2.970 410 V HA -0.084 4.035 4.120 -0.001 0.000 0.260 410 V C 2.489 178.533 176.094 -0.083 0.000 1.100 410 V CA 1.706 63.975 62.300 -0.051 0.000 1.122 410 V CB -1.247 30.552 31.823 -0.040 0.000 0.721 410 V HN 0.934 nan 8.190 nan 0.000 0.483 411 A N 0.969 123.723 122.820 -0.110 0.000 1.972 411 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 411 A C 2.242 179.730 177.584 -0.159 0.000 1.169 411 A CA 1.545 53.488 52.037 -0.158 0.000 0.635 411 A CB -0.800 18.122 19.000 -0.131 0.000 0.810 411 A HN 0.549 nan 8.150 nan 0.000 0.446 412 G N -0.817 107.923 108.800 -0.100 0.000 2.882 412 G HA2 0.323 4.283 3.960 -0.001 0.000 0.206 412 G HA3 0.323 4.283 3.960 -0.001 0.000 0.206 412 G C 0.213 175.082 174.900 -0.051 0.000 1.155 412 G CA 0.419 45.473 45.100 -0.076 0.000 0.800 412 G HN 0.254 nan 8.290 nan 0.000 0.524 413 V N 1.174 121.050 119.914 -0.063 0.000 2.427 413 V HA 0.598 4.717 4.120 -0.001 0.000 0.286 413 V C 0.433 176.493 176.094 -0.057 0.000 1.034 413 V CA -0.427 61.846 62.300 -0.045 0.000 0.893 413 V CB 1.356 33.151 31.823 -0.046 0.000 0.982 413 V HN 0.322 nan 8.190 nan 0.000 0.452 414 T N -0.221 114.313 114.554 -0.033 0.000 2.916 414 T HA 0.351 4.700 4.350 -0.001 0.000 0.292 414 T C 1.143 175.831 174.700 -0.021 0.000 1.064 414 T CA 0.077 62.157 62.100 -0.035 0.000 1.011 414 T CB 1.736 70.593 68.868 -0.020 0.000 1.152 414 T HN 0.683 nan 8.240 nan 0.000 0.510 415 S N 0.488 116.174 115.700 -0.023 0.000 2.399 415 S HA 0.013 4.483 4.470 -0.001 0.000 0.231 415 S C 2.264 176.862 174.600 -0.003 0.000 1.022 415 S CA 1.134 59.325 58.200 -0.016 0.000 0.983 415 S CB -1.351 61.838 63.200 -0.018 0.000 0.803 415 S HN 1.118 nan 8.310 nan 0.000 0.480 416 G N 2.699 111.499 108.800 0.001 0.000 2.443 416 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.219 416 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.219 416 G C 1.231 176.150 174.900 0.032 0.000 1.131 416 G CA 0.936 46.043 45.100 0.011 0.000 0.775 416 G HN 0.803 nan 8.290 nan 0.000 0.547 417 N N -1.014 117.715 118.700 0.047 0.000 2.159 417 N HA 0.093 4.832 4.740 -0.001 0.000 0.217 417 N C 1.287 176.859 175.510 0.103 0.000 1.223 417 N CA 0.303 53.414 53.050 0.101 0.000 0.896 417 N CB 0.265 38.828 38.487 0.126 0.000 1.064 417 N HN 0.036 nan 8.380 nan 0.000 0.518 418 V N 0.336 120.277 119.914 0.046 0.000 2.515 418 V HA 0.073 4.193 4.120 -0.001 0.000 0.250 418 V C 1.948 178.051 176.094 0.016 0.000 1.058 418 V CA 2.175 64.482 62.300 0.011 0.000 1.064 418 V CB -0.820 30.993 31.823 -0.016 0.000 0.675 418 V HN 0.454 nan 8.190 nan 0.000 0.461 419 G N -1.553 107.278 108.800 0.050 0.000 2.394 419 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.215 419 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.215 419 G C 1.511 176.485 174.900 0.124 0.000 1.165 419 G CA 1.062 46.198 45.100 0.061 0.000 0.784 419 G HN 0.627 nan 8.290 nan 0.000 0.535 420 Y N 0.748 121.066 120.300 0.031 0.000 2.263 420 Y HA 0.099 4.648 4.550 -0.001 0.000 0.292 420 Y C 2.344 178.288 175.900 0.074 0.000 1.130 420 Y CA 0.909 59.058 58.100 0.082 0.000 1.179 420 Y CB -0.273 38.229 38.460 0.069 0.000 0.998 420 Y HN 0.107 nan 8.280 nan 0.000 0.532 421 L N 0.993 122.171 121.223 -0.075 0.000 2.046 421 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 421 L C 2.492 179.215 176.870 -0.244 0.000 1.077 421 L CA 2.205 56.916 54.840 -0.216 0.000 0.747 421 L CB -1.356 40.637 42.059 -0.111 0.000 0.896 421 L HN 0.253 nan 8.230 nan 0.000 0.432 422 A N -1.366 121.362 122.820 -0.154 0.000 1.948 422 A HA -0.339 3.981 4.320 -0.001 0.000 0.220 422 A C 2.246 179.761 177.584 -0.115 0.000 1.177 422 A CA 2.072 54.010 52.037 -0.165 0.000 0.636 422 A CB -1.054 17.887 19.000 -0.098 0.000 0.815 422 A HN 0.754 nan 8.150 nan 0.000 0.449 423 H N -0.288 118.689 119.070 -0.154 0.000 2.261 423 H HA 0.105 4.661 4.556 -0.001 0.000 0.301 423 H C 2.285 177.452 175.328 -0.267 0.000 1.067 423 H CA 2.134 58.126 56.048 -0.093 0.000 1.297 423 H CB -0.494 29.285 29.762 0.027 0.000 1.377 423 H HN 0.352 nan 8.280 nan 0.000 0.492 424 A N 0.759 123.232 122.820 -0.579 0.000 1.927 424 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 424 A C 2.634 179.626 177.584 -0.986 0.000 1.185 424 A CA 2.047 53.371 52.037 -1.188 0.000 0.639 424 A CB -1.089 17.203 19.000 -1.179 0.000 0.820 424 A HN 0.559 nan 8.150 nan 0.000 0.451 425 I N -1.704 118.522 120.570 -0.572 0.000 2.179 425 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 425 I C 2.544 178.534 176.117 -0.212 0.000 1.088 425 I CA 1.821 62.888 61.300 -0.388 0.000 1.357 425 I CB -0.415 37.335 38.000 -0.417 0.000 1.051 425 I HN 0.587 nan 8.210 nan 0.000 0.409 426 H N 0.882 119.794 119.070 -0.263 0.000 2.387 426 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 426 H C 2.123 177.378 175.328 -0.121 0.000 1.090 426 H CA 1.530 57.521 56.048 -0.094 0.000 1.332 426 H CB 0.007 29.733 29.762 -0.060 0.000 1.386 426 H HN 0.175 nan 8.280 nan 0.000 0.516 427 Q N 0.121 119.639 119.800 -0.470 0.000 2.226 427 Q HA -0.062 4.278 4.340 -0.001 0.000 0.204 427 Q C 2.437 178.332 176.000 -0.176 0.000 0.975 427 Q CA 1.431 57.014 55.803 -0.367 0.000 0.866 427 Q CB -0.406 28.240 28.738 -0.153 0.000 0.915 427 Q HN 0.646 nan 8.270 nan 0.000 0.440 428 V N -2.775 117.006 119.914 -0.222 0.000 3.590 428 V HA 0.110 4.230 4.120 -0.001 0.000 0.265 428 V C 1.628 177.714 176.094 -0.013 0.000 1.239 428 V CA 1.276 63.525 62.300 -0.084 0.000 1.117 428 V CB -0.173 31.581 31.823 -0.115 0.000 0.818 428 V HN 0.298 nan 8.190 nan 0.000 0.451 429 T N -1.385 113.193 114.554 0.041 0.000 2.990 429 T HA 0.214 4.563 4.350 -0.001 0.000 0.249 429 T C 1.020 175.905 174.700 0.309 0.000 1.039 429 T CA 0.348 62.555 62.100 0.179 0.000 1.036 429 T CB -0.032 69.020 68.868 0.307 0.000 0.994 429 T HN 0.770 nan 8.240 nan 0.000 0.489 430 K N 0.000 120.521 120.400 0.201 0.000 2.780 430 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 430 K CA 0.000 56.382 56.287 0.158 0.000 0.838 430 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543