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 3pdb_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 NVCLCQSYAK 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 0.000 174.464 174.600 -0.226 0.000 1.055 30 S CA 0.000 58.085 58.200 -0.192 0.000 1.107 30 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 31 S N -0.809 114.719 115.700 -0.288 0.000 2.558 31 S HA 0.494 4.971 4.470 0.011 0.000 0.277 31 S C -0.613 173.760 174.600 -0.378 0.000 1.143 31 S CA -0.317 57.691 58.200 -0.320 0.000 0.865 31 S CB -0.040 63.100 63.200 -0.100 0.000 1.102 31 S HN 0.369 nan 8.310 nan 0.000 0.454 32 W N 1.908 122.965 121.300 -0.405 0.000 2.364 32 W HA 0.041 4.708 4.660 0.010 0.000 0.281 32 W C 0.943 177.118 176.519 -0.573 0.000 1.219 32 W CA 0.618 57.500 57.345 -0.770 0.000 1.220 32 W CB -0.046 28.480 29.460 -1.557 0.000 1.127 32 W HN 0.741 nan 8.180 nan 0.000 0.556 33 W N -1.446 120.038 121.300 0.308 0.000 2.653 33 W HA 0.239 4.905 4.660 0.011 0.000 0.391 33 W C 1.585 178.114 176.519 0.017 0.000 0.962 33 W CA -0.221 57.183 57.345 0.097 0.000 1.900 33 W CB -0.517 28.972 29.460 0.048 0.000 1.176 33 W HN -0.406 nan 8.180 nan 0.000 0.582 34 T N 0.340 115.046 114.554 0.252 0.000 2.721 34 T HA -0.287 4.069 4.350 0.011 0.000 0.268 34 T C 1.576 176.379 174.700 0.172 0.000 1.038 34 T CA 2.056 64.258 62.100 0.171 0.000 1.145 34 T CB -0.358 68.578 68.868 0.113 0.000 0.858 34 T HN 0.387 nan 8.240 nan 0.000 0.459 35 H N -0.238 118.910 119.070 0.129 0.000 2.539 35 H HA 0.293 4.856 4.556 0.011 0.000 0.269 35 H C 0.203 175.611 175.328 0.132 0.000 0.980 35 H CA -0.109 56.006 56.048 0.111 0.000 1.152 35 H CB -0.725 29.099 29.762 0.104 0.000 1.407 35 H HN 0.152 nan 8.280 nan 0.000 0.564 36 V N 3.201 122.935 119.914 -0.299 0.000 2.408 36 V HA 0.050 4.177 4.120 0.011 0.000 0.267 36 V C 0.410 176.466 176.094 -0.064 0.000 1.047 36 V CA -0.456 61.718 62.300 -0.211 0.000 0.937 36 V CB 1.015 32.728 31.823 -0.182 0.000 0.999 36 V HN 0.349 nan 8.190 nan 0.000 0.472 37 E N 3.672 123.854 120.200 -0.031 0.000 2.366 37 E HA 0.273 4.629 4.350 0.011 0.000 0.266 37 E C -0.108 176.480 176.600 -0.018 0.000 1.051 37 E CA -0.882 55.513 56.400 -0.007 0.000 0.884 37 E CB 0.948 30.652 29.700 0.008 0.000 1.006 37 E HN 0.546 nan 8.360 nan 0.000 0.417 38 M N 2.174 121.768 119.600 -0.010 0.000 2.260 38 M HA 0.073 4.559 4.480 0.011 0.000 0.348 38 M C 0.205 176.496 176.300 -0.015 0.000 1.342 38 M CA 0.349 55.640 55.300 -0.014 0.000 1.040 38 M CB 0.402 32.999 32.600 -0.005 0.000 1.810 38 M HN 0.535 nan 8.290 nan 0.000 0.453 39 G N 5.846 114.632 108.800 -0.023 0.000 2.606 39 G HA2 0.487 4.454 3.960 0.011 0.000 0.252 39 G HA3 0.487 4.454 3.960 0.011 0.000 0.252 39 G C -2.358 172.532 174.900 -0.016 0.000 1.206 39 G CA -1.118 43.969 45.100 -0.023 0.000 0.861 39 G HN 0.694 nan 8.290 nan 0.000 0.561 40 P HA 0.201 nan 4.420 nan 0.000 0.268 40 P C -2.408 174.885 177.300 -0.011 0.000 1.208 40 P CA -0.772 62.322 63.100 -0.011 0.000 0.777 40 P CB -0.188 31.504 31.700 -0.014 0.000 0.875 41 P HA 0.148 nan 4.420 nan 0.000 0.276 41 P C -0.550 176.748 177.300 -0.004 0.000 1.230 41 P CA -0.081 63.019 63.100 -0.002 0.000 0.776 41 P CB 0.196 31.900 31.700 0.006 0.000 0.888 42 D N 4.115 124.512 120.400 -0.005 0.000 2.346 42 D HA 0.064 4.711 4.640 0.011 0.000 0.260 42 D C -1.557 174.747 176.300 0.006 0.000 1.252 42 D CA -1.838 52.157 54.000 -0.008 0.000 0.895 42 D CB 0.564 41.357 40.800 -0.012 0.000 1.097 42 D HN 0.111 nan 8.370 nan 0.000 0.489 43 P HA -0.038 nan 4.420 nan 0.000 0.217 43 P C 1.610 178.932 177.300 0.036 0.000 1.151 43 P CA 0.681 63.793 63.100 0.021 0.000 0.828 43 P CB 0.267 31.975 31.700 0.013 0.000 0.788 44 I N -1.228 119.360 120.570 0.030 0.000 2.315 44 I HA -0.202 3.975 4.170 0.011 0.000 0.248 44 I C 2.194 178.344 176.117 0.054 0.000 1.117 44 I CA 0.939 62.268 61.300 0.048 0.000 1.404 44 I CB -0.477 37.552 38.000 0.047 0.000 1.071 44 I HN -0.088 nan 8.210 nan 0.000 0.419 45 L N 0.918 122.166 121.223 0.041 0.000 2.141 45 L HA -0.032 4.314 4.340 0.011 0.000 0.209 45 L C 2.316 179.214 176.870 0.046 0.000 1.094 45 L CA 1.863 56.726 54.840 0.039 0.000 0.763 45 L CB -1.061 41.014 42.059 0.026 0.000 0.908 45 L HN 0.180 nan 8.230 nan 0.000 0.437 46 G N -0.905 107.924 108.800 0.049 0.000 2.491 46 G HA2 -0.254 3.713 3.960 0.011 0.000 0.218 46 G HA3 -0.254 3.713 3.960 0.011 0.000 0.218 46 G C 1.536 176.491 174.900 0.092 0.000 1.180 46 G CA 1.232 46.369 45.100 0.061 0.000 0.774 46 G HN 0.311 nan 8.290 nan 0.000 0.562 47 V N 0.594 120.578 119.914 0.117 0.000 2.343 47 V HA -0.172 3.955 4.120 0.011 0.000 0.247 47 V C 3.140 179.314 176.094 0.132 0.000 1.051 47 V CA 2.339 64.754 62.300 0.192 0.000 1.036 47 V CB -0.826 31.109 31.823 0.187 0.000 0.654 47 V HN 0.392 nan 8.190 nan 0.000 0.451 48 T N -0.667 113.937 114.554 0.083 0.000 2.777 48 T HA -0.175 4.182 4.350 0.011 0.000 0.266 48 T C 1.843 176.593 174.700 0.082 0.000 1.040 48 T CA 1.617 63.758 62.100 0.067 0.000 1.141 48 T CB -0.141 68.755 68.868 0.048 0.000 0.868 48 T HN 0.580 nan 8.240 nan 0.000 0.444 49 E N 0.547 120.774 120.200 0.046 0.000 2.112 49 E HA 0.066 4.422 4.350 0.011 0.000 0.190 49 E C 2.546 179.130 176.600 -0.026 0.000 0.979 49 E CA 0.655 57.065 56.400 0.017 0.000 0.814 49 E CB -0.131 29.580 29.700 0.018 0.000 0.762 49 E HN 0.422 nan 8.360 nan 0.000 0.460 50 A N 1.339 124.152 122.820 -0.012 0.000 1.883 50 A HA -0.233 4.093 4.320 0.011 0.000 0.217 50 A C 1.993 179.368 177.584 -0.349 0.000 1.186 50 A CA 1.397 53.411 52.037 -0.039 0.000 0.624 50 A CB -0.883 18.222 19.000 0.176 0.000 0.822 50 A HN 0.387 nan 8.150 nan 0.000 0.444 51 F N 0.892 120.353 119.950 -0.816 0.000 2.065 51 F HA -0.236 4.298 4.527 0.011 0.000 0.298 51 F C 2.144 177.667 175.800 -0.461 0.000 1.112 51 F CA 2.418 59.763 58.000 -1.091 0.000 1.212 51 F CB -0.256 38.334 39.000 -0.684 0.000 0.975 51 F HN 0.142 nan 8.300 nan 0.000 0.476 52 K N -0.128 120.063 120.400 -0.349 0.000 2.097 52 K HA -0.140 4.186 4.320 0.011 0.000 0.206 52 K C 2.234 178.647 176.600 -0.312 0.000 1.049 52 K CA 1.355 57.433 56.287 -0.348 0.000 0.933 52 K CB -0.250 32.194 32.500 -0.093 0.000 0.717 52 K HN 0.310 nan 8.250 nan 0.000 0.442 53 R N 0.940 121.305 120.500 -0.225 0.000 2.189 53 R HA -0.053 4.294 4.340 0.011 0.000 0.223 53 R C 0.478 176.686 176.300 -0.154 0.000 1.092 53 R CA 0.420 56.431 56.100 -0.148 0.000 0.989 53 R CB -0.083 30.170 30.300 -0.079 0.000 0.876 53 R HN 0.154 nan 8.270 nan 0.000 0.457 54 D N 0.412 120.677 120.400 -0.225 0.000 2.348 54 D HA -0.032 4.615 4.640 0.011 0.000 0.253 54 D C 0.830 177.038 176.300 -0.153 0.000 1.161 54 D CA 0.237 54.161 54.000 -0.126 0.000 0.876 54 D CB 1.537 42.302 40.800 -0.058 0.000 1.160 54 D HN 0.109 nan 8.370 nan 0.000 0.459 55 T N 0.890 115.396 114.554 -0.080 0.000 3.088 55 T HA -0.059 4.297 4.350 0.011 0.000 0.259 55 T C 1.023 175.688 174.700 -0.058 0.000 1.122 55 T CA -0.501 61.553 62.100 -0.078 0.000 1.095 55 T CB -0.152 68.686 68.868 -0.051 0.000 0.930 55 T HN 0.275 nan 8.240 nan 0.000 0.508 56 N N 3.052 121.737 118.700 -0.025 0.000 2.374 56 N HA -0.034 4.712 4.740 0.011 0.000 0.269 56 N C 1.227 176.722 175.510 -0.025 0.000 1.310 56 N CA 0.566 53.616 53.050 -0.001 0.000 0.877 56 N CB 0.942 39.462 38.487 0.055 0.000 1.096 56 N HN 0.451 nan 8.380 nan 0.000 0.484 57 S N 3.196 118.873 115.700 -0.037 0.000 2.555 57 S HA 0.034 4.511 4.470 0.011 0.000 0.230 57 S C 1.109 175.661 174.600 -0.080 0.000 0.978 57 S CA 0.435 58.602 58.200 -0.054 0.000 0.934 57 S CB 0.104 63.275 63.200 -0.049 0.000 0.766 57 S HN 0.435 nan 8.310 nan 0.000 0.533 58 K N 2.010 122.347 120.400 -0.105 0.000 2.393 58 K HA 0.136 4.462 4.320 0.011 0.000 0.193 58 K C 0.599 177.106 176.600 -0.154 0.000 1.026 58 K CA 0.113 56.228 56.287 -0.287 0.000 1.064 58 K CB -0.105 32.103 32.500 -0.486 0.000 0.833 58 K HN 0.795 nan 8.250 nan 0.000 0.521 59 K N 0.668 121.102 120.400 0.057 0.000 2.518 59 K HA 0.053 4.380 4.320 0.011 0.000 0.276 59 K C -0.199 176.648 176.600 0.412 0.000 0.974 59 K CA 0.576 57.035 56.287 0.287 0.000 0.986 59 K CB 0.429 33.072 32.500 0.239 0.000 0.901 59 K HN -0.153 nan 8.250 nan 0.000 0.497 60 M N 2.024 121.943 119.600 0.532 0.000 2.446 60 M HA 0.177 4.663 4.480 0.011 0.000 0.294 60 M C -1.062 175.277 176.300 0.066 0.000 1.158 60 M CA -0.927 54.553 55.300 0.300 0.000 0.899 60 M CB 2.350 35.078 32.600 0.213 0.000 1.687 60 M HN 0.686 nan 8.290 nan 0.000 0.455 61 N N 3.331 121.774 118.700 -0.428 0.000 2.558 61 N HA 0.400 5.146 4.740 0.011 0.000 0.242 61 N C -0.860 174.486 175.510 -0.272 0.000 0.979 61 N CA -0.175 52.439 53.050 -0.727 0.000 0.931 61 N CB 0.640 38.258 38.487 -1.449 0.000 1.122 61 N HN 0.743 nan 8.380 nan 0.000 0.508 62 L N 1.871 123.044 121.223 -0.083 0.000 2.910 62 L HA 0.384 4.731 4.340 0.011 0.000 0.252 62 L C 1.535 178.444 176.870 0.065 0.000 1.195 62 L CA -0.116 54.726 54.840 0.003 0.000 1.003 62 L CB 0.680 42.764 42.059 0.041 0.000 1.328 62 L HN 0.538 nan 8.230 nan 0.000 0.540 63 G N -0.445 108.376 108.800 0.034 0.000 3.020 63 G HA2 0.017 3.984 3.960 0.011 0.000 0.217 63 G HA3 0.017 3.984 3.960 0.011 0.000 0.217 63 G C 0.551 175.509 174.900 0.095 0.000 1.144 63 G CA -0.012 45.144 45.100 0.093 0.000 0.760 63 G HN 0.057 nan 8.290 nan 0.000 0.548 64 V N 1.741 121.662 119.914 0.012 0.000 2.584 64 V HA 0.395 4.522 4.120 0.011 0.000 0.303 64 V C 1.366 177.528 176.094 0.113 0.000 1.035 64 V CA 1.047 63.349 62.300 0.002 0.000 1.172 64 V CB 1.151 32.920 31.823 -0.090 0.000 0.896 64 V HN 0.143 nan 8.190 nan 0.000 0.486 65 G N 5.002 113.881 108.800 0.132 0.000 3.609 65 G HA2 0.638 4.605 3.960 0.011 0.000 0.280 65 G HA3 0.638 4.605 3.960 0.011 0.000 0.280 65 G C 0.063 175.057 174.900 0.157 0.000 1.155 65 G CA 0.510 45.771 45.100 0.268 0.000 0.876 65 G HN 1.296 nan 8.290 nan 0.000 0.535 66 A N -0.582 122.250 122.820 0.020 0.000 2.587 66 A HA 0.610 4.936 4.320 0.011 0.000 0.293 66 A C -1.339 176.292 177.584 0.078 0.000 1.087 66 A CA -0.880 51.120 52.037 -0.062 0.000 0.692 66 A CB 0.996 19.636 19.000 -0.600 0.000 1.291 66 A HN 0.231 nan 8.150 nan 0.000 0.407 67 Y N 1.680 122.095 120.300 0.192 0.000 2.712 67 Y HA 0.387 4.943 4.550 0.010 0.000 0.333 67 Y C 0.348 176.339 175.900 0.152 0.000 1.225 67 Y CA 0.939 59.202 58.100 0.271 0.000 1.499 67 Y CB 0.437 39.207 38.460 0.518 0.000 1.288 67 Y HN 0.567 nan 8.280 nan 0.000 0.575 68 R N 4.603 124.649 120.500 -0.757 0.000 2.686 68 R HA 0.206 4.553 4.340 0.011 0.000 0.283 68 R C -0.595 175.205 176.300 -0.834 0.000 0.978 68 R CA -0.892 54.892 56.100 -0.526 0.000 0.897 68 R CB 1.256 31.386 30.300 -0.283 0.000 1.192 68 R HN 0.871 nan 8.270 nan 0.000 0.457 69 D N -0.215 119.948 120.400 -0.395 0.000 2.398 69 D HA -0.052 4.594 4.640 0.011 0.000 0.264 69 D C 0.441 176.622 176.300 -0.198 0.000 1.263 69 D CA -0.277 53.559 54.000 -0.273 0.000 1.037 69 D CB 0.415 41.152 40.800 -0.104 0.000 1.101 69 D HN 0.445 nan 8.370 nan 0.000 0.551 70 D N -2.140 118.189 120.400 -0.118 0.000 2.350 70 D HA -0.070 4.576 4.640 0.011 0.000 0.216 70 D C 0.371 176.636 176.300 -0.058 0.000 0.968 70 D CA 0.742 54.693 54.000 -0.082 0.000 0.894 70 D CB -0.240 40.527 40.800 -0.055 0.000 0.909 70 D HN 0.397 nan 8.370 nan 0.000 0.520 71 N N -1.155 117.516 118.700 -0.049 0.000 2.238 71 N HA 0.246 4.992 4.740 0.011 0.000 0.222 71 N C 0.707 176.201 175.510 -0.027 0.000 1.133 71 N CA 0.287 53.321 53.050 -0.027 0.000 0.854 71 N CB 1.289 39.772 38.487 -0.008 0.000 1.041 71 N HN 0.079 nan 8.380 nan 0.000 0.510 72 G N 0.784 109.550 108.800 -0.058 0.000 2.160 72 G HA2 -0.270 3.696 3.960 0.011 0.000 0.251 72 G HA3 -0.270 3.696 3.960 0.011 0.000 0.251 72 G C -0.228 174.647 174.900 -0.041 0.000 1.008 72 G CA 0.156 45.221 45.100 -0.059 0.000 0.724 72 G HN 0.092 nan 8.290 nan 0.000 0.514 73 K N 0.206 120.587 120.400 -0.030 0.000 2.156 73 K HA 0.565 4.891 4.320 0.011 0.000 0.254 73 K C -2.317 174.309 176.600 0.042 0.000 0.950 73 K CA -2.455 53.840 56.287 0.014 0.000 0.849 73 K CB 1.285 33.812 32.500 0.044 0.000 1.100 73 K HN -0.026 nan 8.250 nan 0.000 0.434 74 P HA -0.060 nan 4.420 nan 0.000 0.269 74 P C -0.976 176.483 177.300 0.265 0.000 1.211 74 P CA 0.240 63.419 63.100 0.132 0.000 0.781 74 P CB 0.177 31.930 31.700 0.089 0.000 0.877 75 Y N 1.888 122.307 120.300 0.199 0.000 2.373 75 Y HA 0.389 4.945 4.550 0.011 0.000 0.327 75 Y C -1.364 174.674 175.900 0.229 0.000 1.036 75 Y CA -1.013 57.225 58.100 0.230 0.000 1.265 75 Y CB 0.798 39.470 38.460 0.354 0.000 1.108 75 Y HN 0.008 nan 8.280 nan 0.000 0.471 76 V N 7.198 127.042 119.914 -0.116 0.000 2.461 76 V HA 0.184 4.310 4.120 0.011 0.000 0.275 76 V C 0.048 175.856 176.094 -0.477 0.000 1.047 76 V CA -0.596 61.594 62.300 -0.184 0.000 0.955 76 V CB 0.695 32.483 31.823 -0.057 0.000 0.988 76 V HN 0.584 nan 8.190 nan 0.000 0.471 77 L N 8.418 129.367 121.223 -0.457 0.000 2.453 77 L HA 0.208 4.555 4.340 0.011 0.000 0.272 77 L C -1.228 175.541 176.870 -0.168 0.000 1.182 77 L CA -0.869 53.711 54.840 -0.433 0.000 0.858 77 L CB 0.203 42.201 42.059 -0.103 0.000 1.120 77 L HN 0.409 nan 8.230 nan 0.000 0.474 78 P HA -0.169 nan 4.420 nan 0.000 0.219 78 P C 1.411 178.725 177.300 0.023 0.000 1.146 78 P CA 1.375 64.479 63.100 0.007 0.000 0.808 78 P CB 0.221 31.959 31.700 0.063 0.000 0.779 79 S N -1.970 113.761 115.700 0.053 0.000 2.461 79 S HA -0.048 4.428 4.470 0.011 0.000 0.228 79 S C 1.882 176.491 174.600 0.015 0.000 1.005 79 S CA 0.710 58.951 58.200 0.068 0.000 0.942 79 S CB -1.384 61.910 63.200 0.157 0.000 0.776 79 S HN -0.055 nan 8.310 nan 0.000 0.514 80 V N 2.164 122.071 119.914 -0.012 0.000 2.379 80 V HA -0.054 4.072 4.120 0.011 0.000 0.245 80 V C 3.014 179.083 176.094 -0.042 0.000 1.044 80 V CA 1.427 63.696 62.300 -0.052 0.000 1.036 80 V CB -0.675 31.110 31.823 -0.063 0.000 0.664 80 V HN 0.371 nan 8.190 nan 0.000 0.453 81 R N 0.590 121.072 120.500 -0.031 0.000 2.094 81 R HA -0.215 4.132 4.340 0.011 0.000 0.239 81 R C 2.284 178.575 176.300 -0.014 0.000 1.137 81 R CA 2.046 58.134 56.100 -0.020 0.000 0.943 81 R CB -0.846 29.448 30.300 -0.010 0.000 0.850 81 R HN 0.544 nan 8.270 nan 0.000 0.433 82 K N 0.139 120.536 120.400 -0.006 0.000 2.063 82 K HA -0.092 4.235 4.320 0.011 0.000 0.208 82 K C 1.964 178.556 176.600 -0.013 0.000 1.048 82 K CA 1.575 57.861 56.287 -0.001 0.000 0.928 82 K CB -0.130 32.377 32.500 0.012 0.000 0.713 82 K HN 0.144 nan 8.250 nan 0.000 0.442 83 A N 1.378 124.183 122.820 -0.025 0.000 1.902 83 A HA -0.189 4.138 4.320 0.011 0.000 0.217 83 A C 1.866 179.425 177.584 -0.042 0.000 1.181 83 A CA 1.718 53.731 52.037 -0.040 0.000 0.623 83 A CB -0.524 18.436 19.000 -0.067 0.000 0.818 83 A HN 0.499 nan 8.150 nan 0.000 0.443 84 E N -0.176 119.998 120.200 -0.042 0.000 2.085 84 E HA -0.195 4.162 4.350 0.011 0.000 0.194 84 E C 2.351 178.934 176.600 -0.027 0.000 0.994 84 E CA 1.048 57.425 56.400 -0.038 0.000 0.801 84 E CB -0.343 29.335 29.700 -0.035 0.000 0.743 84 E HN 0.628 nan 8.360 nan 0.000 0.453 85 A N 1.605 124.413 122.820 -0.020 0.000 1.865 85 A HA -0.287 4.040 4.320 0.011 0.000 0.217 85 A C 2.109 179.684 177.584 -0.015 0.000 1.191 85 A CA 1.687 53.716 52.037 -0.014 0.000 0.623 85 A CB -0.616 18.380 19.000 -0.008 0.000 0.826 85 A HN 0.218 nan 8.150 nan 0.000 0.444 86 Q N -0.735 119.056 119.800 -0.016 0.000 2.135 86 Q HA -0.154 4.193 4.340 0.011 0.000 0.204 86 Q C 2.090 178.078 176.000 -0.020 0.000 0.981 86 Q CA 1.610 57.403 55.803 -0.016 0.000 0.856 86 Q CB -0.357 28.371 28.738 -0.016 0.000 0.902 86 Q HN 0.752 nan 8.270 nan 0.000 0.425 87 I N 0.588 121.141 120.570 -0.027 0.000 2.286 87 I HA -0.221 3.956 4.170 0.011 0.000 0.245 87 I C 2.453 178.554 176.117 -0.027 0.000 1.104 87 I CA 0.776 62.057 61.300 -0.031 0.000 1.397 87 I CB -0.356 37.619 38.000 -0.042 0.000 1.072 87 I HN 0.135 nan 8.210 nan 0.000 0.417 88 A N 0.811 123.616 122.820 -0.024 0.000 1.908 88 A HA -0.236 4.090 4.320 0.011 0.000 0.218 88 A C 2.515 180.088 177.584 -0.017 0.000 1.181 88 A CA 1.990 54.014 52.037 -0.021 0.000 0.627 88 A CB -0.909 18.080 19.000 -0.018 0.000 0.818 88 A HN 0.440 nan 8.150 nan 0.000 0.445 89 A N -0.265 122.546 122.820 -0.015 0.000 2.019 89 A HA -0.153 4.174 4.320 0.011 0.000 0.219 89 A C 1.963 179.539 177.584 -0.013 0.000 1.164 89 A CA 1.714 53.743 52.037 -0.012 0.000 0.644 89 A CB -0.392 18.602 19.000 -0.010 0.000 0.805 89 A HN 0.580 nan 8.150 nan 0.000 0.449 90 K N -0.417 119.973 120.400 -0.016 0.000 2.487 90 K HA 0.009 4.336 4.320 0.011 0.000 0.192 90 K C 0.297 176.888 176.600 -0.016 0.000 1.027 90 K CA 0.310 56.588 56.287 -0.015 0.000 1.054 90 K CB -0.196 32.294 32.500 -0.017 0.000 0.824 90 K HN 0.595 nan 8.250 nan 0.000 0.510 91 N N 1.618 120.307 118.700 -0.017 0.000 2.705 91 N HA -0.188 4.558 4.740 0.011 0.000 0.255 91 N C -0.916 174.582 175.510 -0.020 0.000 1.008 91 N CA -0.015 53.024 53.050 -0.018 0.000 0.742 91 N CB -0.896 37.582 38.487 -0.015 0.000 0.906 91 N HN 0.176 nan 8.380 nan 0.000 0.541 92 L N 0.826 122.035 121.223 -0.023 0.000 2.436 92 L HA 0.159 4.505 4.340 0.011 0.000 0.265 92 L C 1.246 178.099 176.870 -0.029 0.000 1.168 92 L CA -0.582 54.243 54.840 -0.025 0.000 0.815 92 L CB 0.372 42.415 42.059 -0.027 0.000 1.109 92 L HN 0.332 nan 8.230 nan 0.000 0.462 93 D N 0.775 121.157 120.400 -0.030 0.000 2.356 93 D HA 0.074 4.721 4.640 0.011 0.000 0.258 93 D C -0.228 176.045 176.300 -0.044 0.000 1.279 93 D CA -0.103 53.875 54.000 -0.037 0.000 1.016 93 D CB 0.570 41.348 40.800 -0.038 0.000 1.107 93 D HN 0.395 nan 8.370 nan 0.000 0.544 94 K N -1.126 119.238 120.400 -0.059 0.000 2.706 94 K HA 0.121 4.448 4.320 0.011 0.000 0.203 94 K C -0.541 175.998 176.600 -0.102 0.000 1.102 94 K CA -0.493 55.753 56.287 -0.068 0.000 1.058 94 K CB 0.758 33.217 32.500 -0.068 0.000 0.779 94 K HN 0.328 nan 8.250 nan 0.000 0.483 95 E N 0.779 120.922 120.200 -0.095 0.000 2.415 95 E HA -0.022 4.335 4.350 0.011 0.000 0.262 95 E C -0.134 176.441 176.600 -0.042 0.000 1.038 95 E CA 0.141 56.465 56.400 -0.126 0.000 0.921 95 E CB 0.231 29.895 29.700 -0.061 0.000 0.950 95 E HN 0.014 nan 8.360 nan 0.000 0.438 96 Y N 0.982 121.281 120.300 -0.002 0.000 3.032 96 Y HA -0.192 4.365 4.550 0.011 0.000 0.344 96 Y C 1.128 177.030 175.900 0.002 0.000 1.273 96 Y CA 0.481 58.583 58.100 0.003 0.000 1.588 96 Y CB -0.413 38.050 38.460 0.006 0.000 1.209 96 Y HN 0.295 nan 8.280 nan 0.000 0.597 97 L N 6.203 127.536 121.223 0.183 0.000 2.466 97 L HA 0.245 4.592 4.340 0.011 0.000 0.257 97 L C -1.704 175.216 176.870 0.083 0.000 1.189 97 L CA -1.976 52.925 54.840 0.101 0.000 0.813 97 L CB 0.041 42.143 42.059 0.070 0.000 1.118 97 L HN 0.459 nan 8.230 nan 0.000 0.471 98 P HA 0.035 nan 4.420 nan 0.000 0.269 98 P C 0.926 178.238 177.300 0.020 0.000 1.217 98 P CA -0.026 63.090 63.100 0.027 0.000 0.783 98 P CB 0.520 32.234 31.700 0.024 0.000 0.898 99 I N 0.667 121.229 120.570 -0.013 0.000 2.145 99 I HA -0.277 3.900 4.170 0.011 0.000 0.244 99 I C 2.202 178.329 176.117 0.017 0.000 1.075 99 I CA 2.310 63.592 61.300 -0.029 0.000 1.332 99 I CB -1.031 36.934 38.000 -0.058 0.000 1.033 99 I HN 0.515 nan 8.210 nan 0.000 0.410 100 G N -0.145 108.671 108.800 0.028 0.000 2.848 100 G HA2 0.381 4.347 3.960 0.011 0.000 0.208 100 G HA3 0.381 4.347 3.960 0.011 0.000 0.208 100 G C 0.772 175.729 174.900 0.096 0.000 1.152 100 G CA 0.498 45.634 45.100 0.061 0.000 0.789 100 G HN 0.733 nan 8.290 nan 0.000 0.531 101 G N -0.689 108.163 108.800 0.087 0.000 2.660 101 G HA2 -0.012 3.954 3.960 0.011 0.000 0.247 101 G HA3 -0.012 3.954 3.960 0.011 0.000 0.247 101 G C -0.467 174.487 174.900 0.091 0.000 1.328 101 G CA -0.402 44.756 45.100 0.096 0.000 0.884 101 G HN 0.807 nan 8.290 nan 0.000 0.531 102 L N 1.404 122.685 121.223 0.098 0.000 2.500 102 L HA 0.578 4.925 4.340 0.011 0.000 0.272 102 L C 2.029 178.975 176.870 0.127 0.000 1.149 102 L CA 1.523 56.420 54.840 0.094 0.000 0.897 102 L CB 0.524 42.625 42.059 0.071 0.000 1.178 102 L HN 1.648 nan 8.230 nan 0.000 0.473 103 A N 4.721 127.584 122.820 0.072 0.000 1.933 103 A HA -0.141 4.186 4.320 0.011 0.000 0.218 103 A C 1.832 179.441 177.584 0.042 0.000 1.175 103 A CA 1.556 53.623 52.037 0.049 0.000 0.628 103 A CB -0.499 18.513 19.000 0.021 0.000 0.814 103 A HN 0.864 nan 8.150 nan 0.000 0.444 104 E N -0.954 119.273 120.200 0.045 0.000 2.208 104 E HA -0.172 4.184 4.350 0.011 0.000 0.193 104 E C 1.816 178.429 176.600 0.023 0.000 0.988 104 E CA 1.140 57.554 56.400 0.025 0.000 0.828 104 E CB -0.628 29.082 29.700 0.017 0.000 0.763 104 E HN 0.626 nan 8.360 nan 0.000 0.478 105 F N 2.121 122.033 119.950 -0.063 0.000 2.084 105 F HA -0.122 4.411 4.527 0.010 0.000 0.296 105 F C 2.293 178.058 175.800 -0.059 0.000 1.111 105 F CA 1.153 59.092 58.000 -0.102 0.000 1.224 105 F CB -0.572 38.346 39.000 -0.138 0.000 0.991 105 F HN 0.024 nan 8.300 nan 0.000 0.471 106 C N 1.334 120.543 119.300 -0.150 0.000 2.367 106 C HA -0.251 4.216 4.460 0.011 0.000 0.276 106 C C 2.777 177.677 174.990 -0.151 0.000 1.195 106 C CA 1.770 60.684 59.018 -0.173 0.000 1.756 106 C CB -1.348 26.408 27.740 0.026 0.000 2.046 106 C HN 0.578 nan 8.230 nan 0.000 0.453 107 K N 1.036 121.405 120.400 -0.053 0.000 1.991 107 K HA -0.179 4.147 4.320 0.011 0.000 0.212 107 K C 2.153 178.704 176.600 -0.081 0.000 1.049 107 K CA 1.864 58.157 56.287 0.010 0.000 0.932 107 K CB -0.428 32.088 32.500 0.027 0.000 0.717 107 K HN 0.399 nan 8.250 nan 0.000 0.441 108 A N 0.276 123.015 122.820 -0.135 0.000 1.978 108 A HA -0.178 4.148 4.320 0.011 0.000 0.220 108 A C 2.185 179.654 177.584 -0.192 0.000 1.170 108 A CA 2.159 54.110 52.037 -0.144 0.000 0.636 108 A CB -0.802 18.119 19.000 -0.131 0.000 0.810 108 A HN 0.458 nan 8.150 nan 0.000 0.448 109 S N -0.578 114.912 115.700 -0.350 0.000 2.345 109 S HA -0.021 4.455 4.470 0.011 0.000 0.220 109 S C 2.254 176.744 174.600 -0.183 0.000 1.031 109 S CA 1.479 59.494 58.200 -0.308 0.000 0.996 109 S CB -0.491 62.326 63.200 -0.638 0.000 0.882 109 S HN 0.836 nan 8.310 nan 0.000 0.445 110 A N 1.021 123.716 122.820 -0.209 0.000 1.908 110 A HA -0.163 4.164 4.320 0.011 0.000 0.218 110 A C 1.931 179.339 177.584 -0.292 0.000 1.181 110 A CA 1.940 53.802 52.037 -0.291 0.000 0.627 110 A CB -0.773 17.965 19.000 -0.436 0.000 0.818 110 A HN 0.710 nan 8.150 nan 0.000 0.445 111 E N -0.858 119.216 120.200 -0.211 0.000 2.106 111 E HA -0.151 4.205 4.350 0.011 0.000 0.192 111 E C 1.929 178.463 176.600 -0.111 0.000 0.984 111 E CA 1.077 57.381 56.400 -0.160 0.000 0.806 111 E CB -0.243 29.398 29.700 -0.098 0.000 0.750 111 E HN 0.544 nan 8.360 nan 0.000 0.458 112 L N 0.937 122.117 121.223 -0.072 0.000 2.017 112 L HA -0.143 4.203 4.340 0.011 0.000 0.208 112 L C 2.177 179.010 176.870 -0.061 0.000 1.073 112 L CA 2.067 56.901 54.840 -0.010 0.000 0.745 112 L CB -0.540 41.567 42.059 0.079 0.000 0.894 112 L HN 0.048 nan 8.230 nan 0.000 0.432 113 A N -0.594 122.155 122.820 -0.118 0.000 1.873 113 A HA -0.071 4.256 4.320 0.011 0.000 0.215 113 A C 2.073 179.542 177.584 -0.191 0.000 1.186 113 A CA 1.955 53.895 52.037 -0.162 0.000 0.616 113 A CB -0.718 18.164 19.000 -0.197 0.000 0.823 113 A HN 0.509 nan 8.150 nan 0.000 0.442 114 L N -1.375 119.719 121.223 -0.214 0.000 2.640 114 L HA 0.387 4.734 4.340 0.011 0.000 0.230 114 L C 0.974 177.743 176.870 -0.170 0.000 1.123 114 L CA 0.201 54.907 54.840 -0.224 0.000 0.900 114 L CB -0.585 41.303 42.059 -0.284 0.000 1.146 114 L HN 0.549 nan 8.230 nan 0.000 0.484 115 G N 1.082 109.803 108.800 -0.131 0.000 2.879 115 G HA2 -0.206 3.761 3.960 0.011 0.000 0.686 115 G HA3 -0.206 3.761 3.960 0.011 0.000 0.686 115 G C 0.286 175.128 174.900 -0.097 0.000 1.115 115 G CA -0.098 44.947 45.100 -0.092 0.000 0.770 115 G HN 0.254 nan 8.290 nan 0.000 0.601 116 E N 0.702 120.862 120.200 -0.066 0.000 2.097 116 E HA -0.181 4.176 4.350 0.011 0.000 0.196 116 E C 1.651 178.215 176.600 -0.059 0.000 1.000 116 E CA 1.407 57.772 56.400 -0.058 0.000 0.804 116 E CB -0.022 29.660 29.700 -0.031 0.000 0.740 116 E HN 0.492 nan 8.360 nan 0.000 0.454 117 N N 1.343 120.012 118.700 -0.053 0.000 2.276 117 N HA -0.032 4.715 4.740 0.011 0.000 0.212 117 N C -0.080 175.395 175.510 -0.059 0.000 1.127 117 N CA -0.063 52.960 53.050 -0.045 0.000 0.834 117 N CB -0.059 38.410 38.487 -0.030 0.000 1.014 117 N HN 0.125 nan 8.380 nan 0.000 0.491 118 N N 2.399 121.045 118.700 -0.089 0.000 2.412 118 N HA -0.119 4.628 4.740 0.011 0.000 0.258 118 N C 1.263 176.722 175.510 -0.086 0.000 1.236 118 N CA 0.329 53.316 53.050 -0.106 0.000 0.882 118 N CB 0.975 39.366 38.487 -0.160 0.000 1.066 118 N HN 0.189 nan 8.380 nan 0.000 0.465 119 E N 3.689 123.847 120.200 -0.070 0.000 2.187 119 E HA -0.169 4.187 4.350 0.011 0.000 0.199 119 E C 1.157 177.737 176.600 -0.033 0.000 1.004 119 E CA 1.318 57.690 56.400 -0.046 0.000 0.813 119 E CB 0.073 29.744 29.700 -0.048 0.000 0.736 119 E HN 0.512 nan 8.360 nan 0.000 0.468 120 V N 1.357 121.233 119.914 -0.064 0.000 2.307 120 V HA -0.261 3.865 4.120 0.011 0.000 0.245 120 V C 2.688 178.796 176.094 0.024 0.000 1.045 120 V CA 1.668 63.947 62.300 -0.036 0.000 1.024 120 V CB -0.505 31.246 31.823 -0.121 0.000 0.651 120 V HN 0.261 nan 8.190 nan 0.000 0.449 121 L N -0.503 120.651 121.223 -0.116 0.000 2.012 121 L HA -0.198 4.149 4.340 0.011 0.000 0.210 121 L C 2.621 179.560 176.870 0.115 0.000 1.073 121 L CA 1.707 56.540 54.840 -0.012 0.000 0.748 121 L CB -0.867 41.101 42.059 -0.152 0.000 0.891 121 L HN 0.260 nan 8.230 nan 0.000 0.431 122 K N 0.334 120.755 120.400 0.035 0.000 2.097 122 K HA -0.116 4.210 4.320 0.011 0.000 0.206 122 K C 2.219 178.846 176.600 0.045 0.000 1.049 122 K CA 1.792 58.099 56.287 0.034 0.000 0.933 122 K CB -0.213 32.290 32.500 0.006 0.000 0.717 122 K HN 0.444 nan 8.250 nan 0.000 0.442 123 S N -0.611 115.120 115.700 0.052 0.000 2.558 123 S HA 0.103 4.580 4.470 0.011 0.000 0.217 123 S C 1.371 176.006 174.600 0.059 0.000 0.975 123 S CA 0.430 58.657 58.200 0.044 0.000 0.912 123 S CB 0.240 63.459 63.200 0.032 0.000 0.776 123 S HN 0.414 nan 8.310 nan 0.000 0.526 124 G N 3.092 111.968 108.800 0.127 0.000 2.168 124 G HA2 -0.358 3.609 3.960 0.011 0.000 0.257 124 G HA3 -0.358 3.609 3.960 0.011 0.000 0.257 124 G C 0.386 175.302 174.900 0.027 0.000 0.997 124 G CA 0.264 45.413 45.100 0.082 0.000 0.708 124 G HN 0.852 nan 8.290 nan 0.000 0.520 125 R N -0.572 120.021 120.500 0.155 0.000 4.779 125 R HA 0.513 4.860 4.340 0.011 0.000 0.217 125 R C 0.247 176.660 176.300 0.189 0.000 1.934 125 R CA 0.210 56.370 56.100 0.100 0.000 1.623 125 R CB -0.720 29.623 30.300 0.072 0.000 1.364 125 R HN 0.847 nan 8.270 nan 0.000 0.799 126 F N -2.369 117.544 119.950 -0.063 0.000 2.745 126 F HA 0.688 5.221 4.527 0.011 0.000 0.316 126 F C -1.744 174.002 175.800 -0.089 0.000 1.155 126 F CA -1.697 56.251 58.000 -0.087 0.000 0.937 126 F CB 1.289 40.225 39.000 -0.107 0.000 1.361 126 F HN -0.189 nan 8.300 nan 0.000 0.472 127 V N 0.516 120.372 119.914 -0.096 0.000 2.808 127 V HA 0.791 4.918 4.120 0.011 0.000 0.308 127 V C -1.513 174.592 176.094 0.019 0.000 1.099 127 V CA -0.073 62.111 62.300 -0.194 0.000 0.920 127 V CB 2.147 33.866 31.823 -0.173 0.000 1.014 127 V HN 1.078 nan 8.190 nan 0.000 0.425 128 T N 6.143 120.733 114.554 0.059 0.000 2.840 128 T HA 0.642 4.998 4.350 0.011 0.000 0.287 128 T C -0.567 174.172 174.700 0.064 0.000 0.991 128 T CA -0.315 61.832 62.100 0.078 0.000 0.964 128 T CB 1.341 70.289 68.868 0.133 0.000 0.954 128 T HN 1.180 nan 8.240 nan 0.000 0.438 129 V N 1.819 121.797 119.914 0.106 0.000 2.715 129 V HA 0.653 4.780 4.120 0.011 0.000 0.310 129 V C -0.157 176.068 176.094 0.219 0.000 1.054 129 V CA -1.179 61.208 62.300 0.144 0.000 0.928 129 V CB 1.764 33.672 31.823 0.142 0.000 1.007 129 V HN 0.881 nan 8.190 nan 0.000 0.437 130 Q N 2.148 122.094 119.800 0.243 0.000 2.293 130 Q HA 0.632 4.979 4.340 0.011 0.000 0.251 130 Q C -0.096 176.046 176.000 0.236 0.000 0.930 130 Q CA 0.006 55.993 55.803 0.307 0.000 0.893 130 Q CB 1.463 30.354 28.738 0.255 0.000 1.215 130 Q HN 1.150 nan 8.270 nan 0.000 0.425 131 T N -0.277 114.398 114.554 0.202 0.000 2.804 131 T HA 0.481 4.837 4.350 0.011 0.000 0.290 131 T C 0.115 174.815 174.700 -0.001 0.000 1.099 131 T CA -0.893 61.298 62.100 0.151 0.000 1.011 131 T CB 0.527 69.505 68.868 0.184 0.000 1.291 131 T HN 0.571 nan 8.240 nan 0.000 0.523 132 I N 2.463 122.963 120.570 -0.115 0.000 2.268 132 I HA 0.272 4.448 4.170 0.011 0.000 0.298 132 I C 1.003 177.087 176.117 -0.055 0.000 1.185 132 I CA 0.132 61.327 61.300 -0.176 0.000 1.548 132 I CB -1.288 36.510 38.000 -0.338 0.000 1.492 132 I HN 0.926 nan 8.210 nan 0.000 0.711 133 S N 3.456 119.146 115.700 -0.016 0.000 3.307 133 S HA -0.216 4.261 4.470 0.011 0.000 0.634 133 S C 1.516 176.151 174.600 0.059 0.000 2.711 133 S CA 0.828 59.044 58.200 0.026 0.000 2.940 133 S CB -0.966 62.235 63.200 0.002 0.000 0.331 133 S HN 0.839 nan 8.310 nan 0.000 1.766 134 G N -0.187 108.629 108.800 0.026 0.000 2.402 134 G HA2 -0.080 3.886 3.960 0.011 0.000 0.216 134 G HA3 -0.080 3.886 3.960 0.011 0.000 0.216 134 G C 1.399 176.361 174.900 0.103 0.000 1.162 134 G CA 1.691 46.810 45.100 0.032 0.000 0.777 134 G HN 0.850 nan 8.290 nan 0.000 0.539 135 T N 1.144 115.774 114.554 0.126 0.000 2.665 135 T HA -0.109 4.248 4.350 0.011 0.000 0.268 135 T C 2.471 177.239 174.700 0.114 0.000 1.035 135 T CA 1.579 63.799 62.100 0.199 0.000 1.151 135 T CB -0.637 68.359 68.868 0.213 0.000 0.862 135 T HN 0.357 nan 8.240 nan 0.000 0.438 136 G N 0.879 109.721 108.800 0.070 0.000 2.408 136 G HA2 0.018 3.984 3.960 0.011 0.000 0.217 136 G HA3 0.018 3.984 3.960 0.011 0.000 0.217 136 G C 1.812 176.756 174.900 0.075 0.000 1.150 136 G CA 0.849 45.977 45.100 0.047 0.000 0.776 136 G HN 0.598 nan 8.290 nan 0.000 0.542 137 A N 0.657 123.545 122.820 0.113 0.000 1.873 137 A HA 0.116 4.442 4.320 0.011 0.000 0.215 137 A C 2.415 180.047 177.584 0.079 0.000 1.186 137 A CA 1.207 53.333 52.037 0.149 0.000 0.616 137 A CB -0.444 18.717 19.000 0.269 0.000 0.823 137 A HN 0.333 nan 8.150 nan 0.000 0.442 138 L N -1.045 120.274 121.223 0.160 0.000 2.042 138 L HA -0.202 4.145 4.340 0.011 0.000 0.210 138 L C 2.769 179.588 176.870 -0.085 0.000 1.076 138 L CA 1.711 56.648 54.840 0.161 0.000 0.749 138 L CB -0.368 41.811 42.059 0.200 0.000 0.893 138 L HN 0.343 nan 8.230 nan 0.000 0.432 139 R N -0.076 120.375 120.500 -0.082 0.000 2.073 139 R HA -0.083 4.264 4.340 0.011 0.000 0.229 139 R C 2.045 178.277 176.300 -0.113 0.000 1.120 139 R CA 1.512 57.537 56.100 -0.126 0.000 0.967 139 R CB -0.878 29.393 30.300 -0.048 0.000 0.862 139 R HN 0.111 nan 8.270 nan 0.000 0.436 140 V N 0.263 120.105 119.914 -0.121 0.000 2.295 140 V HA -0.148 3.978 4.120 0.011 0.000 0.246 140 V C 2.279 178.165 176.094 -0.346 0.000 1.049 140 V CA 2.128 64.324 62.300 -0.174 0.000 1.024 140 V CB -1.209 30.527 31.823 -0.145 0.000 0.648 140 V HN 0.613 nan 8.190 nan 0.000 0.447 141 G N -0.313 108.033 108.800 -0.758 0.000 2.476 141 G HA2 -0.283 3.684 3.960 0.011 0.000 0.218 141 G HA3 -0.283 3.684 3.960 0.011 0.000 0.218 141 G C 1.783 176.804 174.900 0.200 0.000 1.164 141 G CA 1.253 46.010 45.100 -0.573 0.000 0.768 141 G HN 0.629 nan 8.290 nan 0.000 0.560 142 A N 1.156 124.024 122.820 0.080 0.000 1.908 142 A HA -0.060 4.267 4.320 0.011 0.000 0.218 142 A C 2.775 180.433 177.584 0.123 0.000 1.181 142 A CA 2.824 54.904 52.037 0.071 0.000 0.627 142 A CB -0.808 17.961 19.000 -0.386 0.000 0.818 142 A HN 0.833 nan 8.150 nan 0.000 0.445 143 S N -1.461 114.282 115.700 0.072 0.000 2.402 143 S HA -0.126 4.351 4.470 0.011 0.000 0.229 143 S C 1.814 176.524 174.600 0.184 0.000 1.021 143 S CA 1.259 59.515 58.200 0.092 0.000 0.974 143 S CB -0.678 62.559 63.200 0.063 0.000 0.800 143 S HN 0.475 nan 8.310 nan 0.000 0.484 144 F N 2.741 122.763 119.950 0.120 0.000 2.102 144 F HA 0.081 4.614 4.527 0.010 0.000 0.298 144 F C 1.986 177.972 175.800 0.310 0.000 1.105 144 F CA 1.185 59.345 58.000 0.268 0.000 1.239 144 F CB -0.513 38.637 39.000 0.250 0.000 0.991 144 F HN 0.131 nan 8.300 nan 0.000 0.474 145 L N -0.055 121.330 121.223 0.270 0.000 2.042 145 L HA -0.267 4.079 4.340 0.011 0.000 0.210 145 L C 2.664 179.599 176.870 0.108 0.000 1.076 145 L CA 1.706 56.658 54.840 0.186 0.000 0.749 145 L CB -1.027 41.173 42.059 0.234 0.000 0.893 145 L HN 0.274 nan 8.230 nan 0.000 0.432 146 Q N 0.825 120.674 119.800 0.083 0.000 2.061 146 Q HA -0.256 4.091 4.340 0.011 0.000 0.204 146 Q C 2.303 178.237 176.000 -0.110 0.000 0.984 146 Q CA 1.871 57.684 55.803 0.017 0.000 0.846 146 Q CB -0.074 28.676 28.738 0.019 0.000 0.902 146 Q HN 0.424 nan 8.270 nan 0.000 0.421 147 R N -1.555 118.810 120.500 -0.224 0.000 2.100 147 R HA -0.028 4.319 4.340 0.011 0.000 0.220 147 R C 1.415 177.216 176.300 -0.831 0.000 1.091 147 R CA 1.049 56.814 56.100 -0.560 0.000 0.986 147 R CB 0.115 29.987 30.300 -0.714 0.000 0.888 147 R HN 0.192 nan 8.270 nan 0.000 0.444 148 F N -1.859 117.905 119.950 -0.309 0.000 2.724 148 F HA 0.226 4.759 4.527 0.011 0.000 0.306 148 F C 0.095 175.763 175.800 -0.219 0.000 1.100 148 F CA -0.532 57.254 58.000 -0.357 0.000 1.255 148 F CB 0.446 39.038 39.000 -0.681 0.000 1.072 148 F HN -0.145 nan 8.300 nan 0.000 0.589 149 F N 3.259 123.135 119.950 -0.123 0.000 2.499 149 F HA 0.221 4.755 4.527 0.011 0.000 0.353 149 F C 1.533 177.306 175.800 -0.045 0.000 1.196 149 F CA -0.994 56.998 58.000 -0.014 0.000 1.244 149 F CB -0.040 38.949 39.000 -0.018 0.000 1.577 149 F HN -0.026 nan 8.300 nan 0.000 0.614 150 K N 1.266 121.392 120.400 -0.458 0.000 2.486 150 K HA -0.071 4.256 4.320 0.011 0.000 0.194 150 K C 0.868 177.133 176.600 -0.559 0.000 1.033 150 K CA 1.147 57.136 56.287 -0.496 0.000 1.004 150 K CB -0.355 31.794 32.500 -0.584 0.000 0.798 150 K HN 0.415 nan 8.250 nan 0.000 0.495 151 F N 1.030 120.683 119.950 -0.495 0.000 2.661 151 F HA 0.123 4.656 4.527 0.010 0.000 0.298 151 F C 0.846 176.631 175.800 -0.025 0.000 1.137 151 F CA -0.004 57.802 58.000 -0.323 0.000 1.454 151 F CB 0.343 39.016 39.000 -0.544 0.000 1.103 151 F HN 0.020 nan 8.300 nan 0.000 0.577 152 S N -1.075 114.786 115.700 0.267 0.000 2.558 152 S HA 0.380 4.857 4.470 0.011 0.000 0.277 152 S C 0.076 174.847 174.600 0.284 0.000 1.143 152 S CA -0.819 57.584 58.200 0.338 0.000 0.865 152 S CB 1.042 64.552 63.200 0.516 0.000 1.102 152 S HN -0.027 nan 8.310 nan 0.000 0.454 153 R N 1.397 122.001 120.500 0.174 0.000 2.362 153 R HA 0.288 4.634 4.340 0.011 0.000 0.227 153 R C -0.771 175.577 176.300 0.079 0.000 0.905 153 R CA 0.031 56.200 56.100 0.115 0.000 1.067 153 R CB -0.083 30.255 30.300 0.062 0.000 1.078 153 R HN 0.558 nan 8.270 nan 0.000 0.516 154 D N 0.909 121.375 120.400 0.110 0.000 2.256 154 D HA 0.221 4.868 4.640 0.011 0.000 0.240 154 D C -0.578 175.729 176.300 0.012 0.000 1.062 154 D CA -0.317 53.699 54.000 0.027 0.000 0.832 154 D CB 3.000 43.862 40.800 0.104 0.000 1.135 154 D HN -0.285 nan 8.370 nan 0.000 0.484 155 V N 3.749 123.554 119.914 -0.181 0.000 2.357 155 V HA 0.278 4.405 4.120 0.011 0.000 0.284 155 V C -0.393 175.564 176.094 -0.229 0.000 1.018 155 V CA -0.729 61.409 62.300 -0.270 0.000 0.841 155 V CB 0.766 32.156 31.823 -0.722 0.000 0.991 155 V HN 0.332 nan 8.190 nan 0.000 0.437 156 F N 5.418 125.307 119.950 -0.101 0.000 2.411 156 F HA 0.519 5.052 4.527 0.009 0.000 0.355 156 F C 0.288 176.172 175.800 0.140 0.000 1.117 156 F CA -0.348 57.689 58.000 0.061 0.000 1.139 156 F CB 0.937 40.021 39.000 0.140 0.000 1.120 156 F HN 0.208 nan 8.300 nan 0.000 0.493 157 L N 6.224 127.554 121.223 0.179 0.000 2.322 157 L HA 0.479 4.826 4.340 0.011 0.000 0.279 157 L C -2.111 174.636 176.870 -0.205 0.000 1.036 157 L CA -2.220 52.660 54.840 0.067 0.000 0.807 157 L CB 1.597 43.654 42.059 -0.004 0.000 1.226 157 L HN 0.336 nan 8.230 nan 0.000 0.433 158 P HA 0.057 nan 4.420 nan 0.000 0.269 158 P C -1.303 175.778 177.300 -0.365 0.000 1.215 158 P CA -0.262 62.269 63.100 -0.948 0.000 0.780 158 P CB 0.608 31.830 31.700 -0.797 0.000 0.898 159 K N 3.334 123.583 120.400 -0.252 0.000 2.281 159 K HA 0.366 4.692 4.320 0.011 0.000 0.272 159 K C -1.941 174.691 176.600 0.053 0.000 1.048 159 K CA -1.770 54.492 56.287 -0.043 0.000 0.898 159 K CB 1.040 33.547 32.500 0.012 0.000 1.128 159 K HN 0.429 nan 8.250 nan 0.000 0.460 160 P HA 0.177 nan 4.420 nan 0.000 0.279 160 P C -0.552 176.752 177.300 0.006 0.000 1.276 160 P CA -0.499 62.600 63.100 -0.002 0.000 0.801 160 P CB 1.590 33.272 31.700 -0.030 0.000 1.127 161 S N -1.343 114.381 115.700 0.040 0.000 2.740 161 S HA 0.459 4.935 4.470 0.011 0.000 0.300 161 S C -1.479 173.197 174.600 0.127 0.000 1.147 161 S CA -0.701 57.583 58.200 0.140 0.000 0.871 161 S CB 0.185 63.605 63.200 0.366 0.000 1.173 161 S HN 0.442 nan 8.310 nan 0.000 0.510 162 W N 2.290 123.553 121.300 -0.062 0.000 2.347 162 W HA 0.330 4.996 4.660 0.010 0.000 0.333 162 W C 1.358 177.753 176.519 -0.208 0.000 1.383 162 W CA 0.128 57.305 57.345 -0.280 0.000 1.283 162 W CB -0.185 28.911 29.460 -0.607 0.000 1.253 162 W HN 0.810 nan 8.180 nan 0.000 0.563 163 G N 3.798 112.328 108.800 -0.450 0.000 2.442 163 G HA2 -0.398 3.569 3.960 0.011 0.000 0.219 163 G HA3 -0.398 3.569 3.960 0.011 0.000 0.219 163 G C 1.399 175.965 174.900 -0.557 0.000 1.141 163 G CA 1.189 46.041 45.100 -0.413 0.000 0.763 163 G HN 0.561 nan 8.290 nan 0.000 0.554 164 N N 0.129 118.152 118.700 -1.128 0.000 2.396 164 N HA -0.029 4.717 4.740 0.011 0.000 0.180 164 N C 1.771 177.032 175.510 -0.414 0.000 1.028 164 N CA 0.656 53.142 53.050 -0.940 0.000 0.893 164 N CB -0.429 37.100 38.487 -1.596 0.000 0.967 164 N HN 0.623 nan 8.380 nan 0.000 0.440 165 H N -1.335 117.618 119.070 -0.194 0.000 2.357 165 H HA -0.129 4.433 4.556 0.010 0.000 0.296 165 H C 1.530 176.954 175.328 0.159 0.000 1.108 165 H CA 1.859 57.991 56.048 0.140 0.000 1.273 165 H CB 0.062 29.972 29.762 0.247 0.000 1.367 165 H HN 0.206 nan 8.280 nan 0.000 0.498 166 T N 0.961 115.605 114.554 0.150 0.000 2.668 166 T HA -0.089 4.268 4.350 0.011 0.000 0.262 166 T C -0.691 174.048 174.700 0.064 0.000 1.045 166 T CA 1.537 63.697 62.100 0.100 0.000 1.152 166 T CB -0.843 68.038 68.868 0.020 0.000 0.864 166 T HN 0.413 nan 8.240 nan 0.000 0.419 167 P HA 0.067 nan 4.420 nan 0.000 0.219 167 P C 1.527 178.804 177.300 -0.038 0.000 1.150 167 P CA 0.856 63.935 63.100 -0.034 0.000 0.814 167 P CB -0.253 31.400 31.700 -0.078 0.000 0.787 168 I N -1.122 119.409 120.570 -0.064 0.000 2.091 168 I HA -0.286 3.891 4.170 0.011 0.000 0.239 168 I C 2.366 178.371 176.117 -0.186 0.000 1.061 168 I CA 1.819 63.030 61.300 -0.148 0.000 1.317 168 I CB -0.814 37.052 38.000 -0.223 0.000 1.031 168 I HN -0.179 nan 8.210 nan 0.000 0.401 169 F N 0.212 120.148 119.950 -0.023 0.000 2.259 169 F HA -0.095 4.438 4.527 0.011 0.000 0.298 169 F C 2.660 178.441 175.800 -0.033 0.000 1.088 169 F CA 1.141 59.117 58.000 -0.041 0.000 1.358 169 F CB -0.428 38.523 39.000 -0.080 0.000 1.040 169 F HN -0.089 nan 8.300 nan 0.000 0.505 170 R N 0.633 121.209 120.500 0.127 0.000 2.062 170 R HA -0.138 4.209 4.340 0.011 0.000 0.231 170 R C 1.728 178.044 176.300 0.027 0.000 1.136 170 R CA 1.933 58.070 56.100 0.062 0.000 0.948 170 R CB -0.392 29.929 30.300 0.035 0.000 0.845 170 R HN 0.050 nan 8.270 nan 0.000 0.430 171 D N 0.251 120.652 120.400 0.002 0.000 2.265 171 D HA -0.131 4.516 4.640 0.011 0.000 0.208 171 D C 1.286 177.580 176.300 -0.009 0.000 0.977 171 D CA 1.315 55.309 54.000 -0.011 0.000 0.871 171 D CB -0.044 40.740 40.800 -0.026 0.000 0.925 171 D HN 0.423 nan 8.370 nan 0.000 0.485 172 A N -0.520 122.295 122.820 -0.008 0.000 2.208 172 A HA 0.410 4.736 4.320 0.011 0.000 0.209 172 A C 1.743 179.340 177.584 0.021 0.000 1.161 172 A CA 1.005 53.040 52.037 -0.004 0.000 0.782 172 A CB -0.042 18.942 19.000 -0.027 0.000 0.816 172 A HN 0.239 nan 8.150 nan 0.000 0.477 173 G N -1.975 106.843 108.800 0.029 0.000 2.131 173 G HA2 -0.167 3.799 3.960 0.011 0.000 0.223 173 G HA3 -0.167 3.799 3.960 0.011 0.000 0.223 173 G C 0.007 174.934 174.900 0.045 0.000 0.990 173 G CA 0.357 45.472 45.100 0.026 0.000 0.671 173 G HN 0.224 nan 8.290 nan 0.000 0.521 174 M N -0.287 119.361 119.600 0.080 0.000 2.706 174 M HA 0.587 5.073 4.480 0.011 0.000 0.304 174 M C 0.229 176.558 176.300 0.048 0.000 1.217 174 M CA -0.631 54.721 55.300 0.086 0.000 0.922 174 M CB 1.289 33.985 32.600 0.160 0.000 1.637 174 M HN 0.105 nan 8.290 nan 0.000 0.492 175 Q N 1.131 120.933 119.800 0.004 0.000 2.257 175 Q HA 0.626 4.972 4.340 0.011 0.000 0.262 175 Q C -1.051 174.879 176.000 -0.116 0.000 0.997 175 Q CA -0.798 54.981 55.803 -0.041 0.000 0.873 175 Q CB 2.118 30.827 28.738 -0.049 0.000 1.312 175 Q HN 0.441 nan 8.270 nan 0.000 0.450 176 L N 1.936 123.081 121.223 -0.130 0.000 2.309 176 L HA 0.474 4.821 4.340 0.011 0.000 0.282 176 L C 0.283 176.985 176.870 -0.280 0.000 1.036 176 L CA -0.272 54.449 54.840 -0.197 0.000 0.806 176 L CB 1.177 43.169 42.059 -0.111 0.000 1.220 176 L HN 0.517 nan 8.230 nan 0.000 0.429 177 Q N 1.133 120.666 119.800 -0.445 0.000 2.587 177 Q HA 0.769 5.115 4.340 0.011 0.000 0.293 177 Q C -0.327 175.493 176.000 -0.299 0.000 1.083 177 Q CA -0.758 54.706 55.803 -0.564 0.000 0.792 177 Q CB 2.769 30.632 28.738 -1.458 0.000 1.484 177 Q HN 0.772 nan 8.270 nan 0.000 0.446 178 G N 0.093 108.844 108.800 -0.082 0.000 2.569 178 G HA2 0.718 4.685 3.960 0.011 0.000 0.300 178 G HA3 0.718 4.685 3.960 0.011 0.000 0.300 178 G C -1.768 173.346 174.900 0.356 0.000 1.269 178 G CA -0.518 44.642 45.100 0.100 0.000 0.959 178 G HN 0.494 nan 8.290 nan 0.000 0.478 179 Y N -1.262 119.166 120.300 0.213 0.000 2.534 179 Y HA 0.760 5.318 4.550 0.015 0.000 0.345 179 Y C 0.025 176.024 175.900 0.166 0.000 1.031 179 Y CA -1.655 56.561 58.100 0.193 0.000 1.022 179 Y CB 1.254 39.829 38.460 0.191 0.000 1.292 179 Y HN 0.541 nan 8.280 nan 0.000 0.459 180 R N 1.606 122.236 120.500 0.216 0.000 2.643 180 R HA 0.166 4.513 4.340 0.011 0.000 0.270 180 R C -0.917 175.490 176.300 0.179 0.000 1.061 180 R CA 0.416 56.585 56.100 0.115 0.000 1.107 180 R CB 0.430 30.760 30.300 0.051 0.000 0.999 180 R HN 0.955 nan 8.270 nan 0.000 0.460 181 Y N 1.611 121.904 120.300 -0.012 0.000 3.299 181 Y HA 0.086 4.640 4.550 0.007 0.000 0.195 181 Y C -0.793 175.172 175.900 0.108 0.000 0.972 181 Y CA -0.281 57.859 58.100 0.066 0.000 1.633 181 Y CB 0.171 38.555 38.460 -0.127 0.000 1.465 181 Y HN 0.556 nan 8.280 nan 0.000 0.367 182 Y N 3.116 123.473 120.300 0.096 0.000 2.319 182 Y HA 0.384 4.934 4.550 -0.001 0.000 0.328 182 Y C -0.719 175.177 175.900 -0.006 0.000 1.133 182 Y CA -0.531 57.579 58.100 0.018 0.000 1.265 182 Y CB 0.712 39.191 38.460 0.032 0.000 1.218 182 Y HN 0.165 nan 8.280 nan 0.000 0.508 183 D N 8.314 128.309 120.400 -0.676 0.000 2.441 183 D HA 0.272 4.918 4.640 0.011 0.000 0.231 183 D C -2.048 173.800 176.300 -0.754 0.000 1.073 183 D CA -2.607 51.084 54.000 -0.515 0.000 0.850 183 D CB 1.719 42.298 40.800 -0.367 0.000 1.062 183 D HN 0.358 nan 8.370 nan 0.000 0.524 184 P HA -0.093 nan 4.420 nan 0.000 0.225 184 P C 0.779 177.969 177.300 -0.184 0.000 1.148 184 P CA 0.699 63.680 63.100 -0.199 0.000 0.779 184 P CB 0.458 32.206 31.700 0.080 0.000 0.780 185 K N -0.406 119.877 120.400 -0.195 0.000 2.296 185 K HA -0.002 4.325 4.320 0.011 0.000 0.200 185 K C 1.694 178.180 176.600 -0.189 0.000 1.048 185 K CA 1.754 57.947 56.287 -0.158 0.000 0.966 185 K CB -0.242 32.185 32.500 -0.122 0.000 0.754 185 K HN 0.311 nan 8.250 nan 0.000 0.466 186 T N -4.177 110.232 114.554 -0.241 0.000 2.958 186 T HA 0.077 4.434 4.350 0.011 0.000 0.256 186 T C 1.029 175.575 174.700 -0.257 0.000 0.983 186 T CA 0.001 61.972 62.100 -0.215 0.000 0.924 186 T CB -0.229 68.543 68.868 -0.160 0.000 1.136 186 T HN 0.204 nan 8.240 nan 0.000 0.506 187 C N 1.310 120.410 119.300 -0.334 0.000 4.358 187 C HA 0.002 4.468 4.460 0.011 0.000 0.287 187 C C 1.497 176.483 174.990 -0.006 0.000 1.414 187 C CA 0.024 58.937 59.018 -0.174 0.000 1.949 187 C CB -2.227 25.375 27.740 -0.230 0.000 1.274 187 C HN 1.033 nan 8.230 nan 0.000 0.793 188 G N -1.827 106.880 108.800 -0.154 0.000 3.119 188 G HA2 0.652 4.618 3.960 0.011 0.000 0.206 188 G HA3 0.652 4.618 3.960 0.011 0.000 0.206 188 G C -0.845 174.003 174.900 -0.087 0.000 1.313 188 G CA -0.425 44.657 45.100 -0.029 0.000 1.010 188 G HN 0.314 nan 8.290 nan 0.000 0.578 189 F N 1.527 121.345 119.950 -0.221 0.000 2.421 189 F HA 0.358 4.892 4.527 0.010 0.000 0.358 189 F C 0.172 175.831 175.800 -0.234 0.000 1.115 189 F CA -2.050 55.752 58.000 -0.330 0.000 1.160 189 F CB 1.191 40.004 39.000 -0.313 0.000 1.123 189 F HN 0.242 nan 8.300 nan 0.000 0.508 190 D N 6.414 126.482 120.400 -0.554 0.000 2.545 190 D HA -0.081 4.565 4.640 0.011 0.000 0.227 190 D C 1.180 176.953 176.300 -0.878 0.000 1.150 190 D CA 0.123 53.806 54.000 -0.528 0.000 1.046 190 D CB -0.724 39.886 40.800 -0.318 0.000 1.098 190 D HN 0.560 nan 8.370 nan 0.000 0.502 191 F N 2.218 121.526 119.950 -1.069 0.000 2.126 191 F HA -0.239 4.294 4.527 0.010 0.000 0.299 191 F C 2.386 177.893 175.800 -0.488 0.000 1.096 191 F CA 1.930 59.308 58.000 -1.036 0.000 1.255 191 F CB -0.107 38.560 39.000 -0.555 0.000 0.997 191 F HN 0.341 nan 8.300 nan 0.000 0.479 192 S N -0.265 115.326 115.700 -0.182 0.000 2.406 192 S HA -0.009 4.468 4.470 0.011 0.000 0.228 192 S C 2.348 176.822 174.600 -0.209 0.000 1.020 192 S CA 0.810 58.933 58.200 -0.128 0.000 0.965 192 S CB -1.409 61.782 63.200 -0.014 0.000 0.798 192 S HN 0.439 nan 8.310 nan 0.000 0.488 193 G N 1.479 110.144 108.800 -0.224 0.000 2.418 193 G HA2 0.066 4.033 3.960 0.011 0.000 0.217 193 G HA3 0.066 4.033 3.960 0.011 0.000 0.217 193 G C 1.679 176.489 174.900 -0.151 0.000 1.158 193 G CA 0.849 45.856 45.100 -0.154 0.000 0.771 193 G HN 0.782 nan 8.290 nan 0.000 0.545 194 A N 0.529 123.188 122.820 -0.268 0.000 1.855 194 A HA 0.117 4.444 4.320 0.011 0.000 0.215 194 A C 2.353 179.813 177.584 -0.206 0.000 1.191 194 A CA 1.298 53.250 52.037 -0.142 0.000 0.613 194 A CB -0.566 18.307 19.000 -0.213 0.000 0.829 194 A HN 0.322 nan 8.150 nan 0.000 0.442 195 L N -0.364 120.602 121.223 -0.429 0.000 2.042 195 L HA -0.214 4.133 4.340 0.011 0.000 0.210 195 L C 2.548 179.310 176.870 -0.181 0.000 1.076 195 L CA 2.528 57.153 54.840 -0.357 0.000 0.749 195 L CB -0.572 41.192 42.059 -0.492 0.000 0.893 195 L HN 0.688 nan 8.230 nan 0.000 0.432 196 E N -0.276 119.835 120.200 -0.147 0.000 2.051 196 E HA -0.268 4.088 4.350 0.011 0.000 0.192 196 E C 1.684 178.250 176.600 -0.056 0.000 0.991 196 E CA 1.727 58.080 56.400 -0.079 0.000 0.799 196 E CB 0.109 29.775 29.700 -0.057 0.000 0.748 196 E HN 0.469 nan 8.360 nan 0.000 0.449 197 D N 0.273 120.652 120.400 -0.035 0.000 2.117 197 D HA -0.119 4.528 4.640 0.011 0.000 0.198 197 D C 2.059 178.324 176.300 -0.059 0.000 0.982 197 D CA 0.897 54.906 54.000 0.014 0.000 0.828 197 D CB -0.149 40.723 40.800 0.121 0.000 0.967 197 D HN 0.290 nan 8.370 nan 0.000 0.464 198 I N 0.989 121.487 120.570 -0.119 0.000 2.315 198 I HA -0.214 3.962 4.170 0.011 0.000 0.248 198 I C 2.198 178.208 176.117 -0.178 0.000 1.117 198 I CA 1.064 62.230 61.300 -0.223 0.000 1.404 198 I CB -0.201 37.648 38.000 -0.252 0.000 1.071 198 I HN -0.021 nan 8.210 nan 0.000 0.419 199 S N 0.186 115.813 115.700 -0.121 0.000 2.555 199 S HA -0.044 4.433 4.470 0.011 0.000 0.230 199 S C 1.534 176.087 174.600 -0.079 0.000 0.978 199 S CA 0.473 58.619 58.200 -0.090 0.000 0.934 199 S CB -0.258 62.905 63.200 -0.063 0.000 0.766 199 S HN 0.419 nan 8.310 nan 0.000 0.533 200 K N 0.398 120.746 120.400 -0.087 0.000 2.358 200 K HA 0.402 4.729 4.320 0.011 0.000 0.200 200 K C -0.249 176.293 176.600 -0.098 0.000 1.030 200 K CA -0.234 56.015 56.287 -0.062 0.000 1.097 200 K CB 0.273 32.760 32.500 -0.022 0.000 0.862 200 K HN 0.401 nan 8.250 nan 0.000 0.534 201 I N 3.638 124.075 120.570 -0.222 0.000 2.683 201 I HA -0.019 4.157 4.170 0.011 0.000 0.286 201 I C -2.151 173.858 176.117 -0.180 0.000 1.175 201 I CA -1.852 59.214 61.300 -0.390 0.000 1.429 201 I CB 0.190 37.739 38.000 -0.753 0.000 1.371 201 I HN -0.166 nan 8.210 nan 0.000 0.569 202 P HA -0.004 nan 4.420 nan 0.000 0.266 202 P C -0.580 176.729 177.300 0.016 0.000 1.195 202 P CA -0.120 62.988 63.100 0.014 0.000 0.768 202 P CB 0.347 32.100 31.700 0.089 0.000 0.838 203 E N 2.687 122.904 120.200 0.030 0.000 2.437 203 E HA -0.113 4.243 4.350 0.011 0.000 0.263 203 E C 0.384 177.036 176.600 0.087 0.000 1.030 203 E CA 0.394 56.815 56.400 0.035 0.000 0.934 203 E CB -0.001 29.716 29.700 0.029 0.000 0.943 203 E HN 0.469 nan 8.360 nan 0.000 0.444 204 Q N -0.707 119.152 119.800 0.098 0.000 2.494 204 Q HA -0.169 4.177 4.340 0.011 0.000 0.266 204 Q C -0.420 175.800 176.000 0.366 0.000 1.053 204 Q CA 0.370 56.284 55.803 0.185 0.000 1.029 204 Q CB -1.654 27.122 28.738 0.063 0.000 1.423 204 Q HN 0.378 nan 8.270 nan 0.000 0.516 205 S N -0.233 115.624 115.700 0.262 0.000 2.645 205 S HA 0.474 4.951 4.470 0.011 0.000 0.266 205 S C 0.449 175.207 174.600 0.263 0.000 1.258 205 S CA -0.693 57.690 58.200 0.306 0.000 0.990 205 S CB 1.541 64.867 63.200 0.210 0.000 0.967 205 S HN 0.195 nan 8.310 nan 0.000 0.556 206 V N 2.342 122.386 119.914 0.216 0.000 2.432 206 V HA 0.338 4.464 4.120 0.011 0.000 0.275 206 V C -0.410 175.777 176.094 0.156 0.000 1.043 206 V CA -0.463 61.911 62.300 0.122 0.000 0.925 206 V CB 0.926 32.721 31.823 -0.047 0.000 0.985 206 V HN 0.576 nan 8.190 nan 0.000 0.466 207 L N 6.567 127.849 121.223 0.098 0.000 2.298 207 L HA 0.582 4.928 4.340 0.011 0.000 0.284 207 L C -0.650 176.231 176.870 0.017 0.000 1.013 207 L CA -0.058 54.801 54.840 0.031 0.000 0.824 207 L CB 1.283 43.294 42.059 -0.080 0.000 1.221 207 L HN 0.661 nan 8.230 nan 0.000 0.418 208 L N 5.895 127.143 121.223 0.041 0.000 2.292 208 L HA 0.600 4.947 4.340 0.011 0.000 0.284 208 L C -1.334 175.606 176.870 0.118 0.000 1.065 208 L CA -0.196 54.642 54.840 -0.002 0.000 0.806 208 L CB 0.793 42.728 42.059 -0.206 0.000 1.175 208 L HN 0.654 nan 8.230 nan 0.000 0.431 209 L N 4.842 126.069 121.223 0.007 0.000 2.410 209 L HA 0.441 4.787 4.340 0.011 0.000 0.270 209 L C -0.596 176.462 176.870 0.313 0.000 0.983 209 L CA -0.712 54.201 54.840 0.121 0.000 0.822 209 L CB 1.755 43.610 42.059 -0.340 0.000 1.285 209 L HN 0.569 nan 8.230 nan 0.000 0.409 210 H N 2.374 121.656 119.070 0.353 0.000 2.899 210 H HA 0.104 4.667 4.556 0.013 0.000 0.303 210 H C 0.756 176.418 175.328 0.556 0.000 1.042 210 H CA 0.037 56.338 56.048 0.421 0.000 1.479 210 H CB 1.737 31.738 29.762 0.398 0.000 1.493 210 H HN 0.896 nan 8.280 nan 0.000 0.534 211 A N 4.087 127.232 122.820 0.541 0.000 1.908 211 A HA -0.117 4.210 4.320 0.011 0.000 0.218 211 A C 1.196 179.002 177.584 0.369 0.000 1.181 211 A CA 1.595 53.834 52.037 0.338 0.000 0.627 211 A CB -0.354 18.689 19.000 0.072 0.000 0.818 211 A HN 0.871 nan 8.150 nan 0.000 0.445 212 C N -6.737 112.817 119.300 0.423 0.000 3.216 212 C HA 0.687 5.153 4.460 0.011 0.000 0.346 212 C C 0.536 175.762 174.990 0.393 0.000 1.384 212 C CA -0.693 58.571 59.018 0.410 0.000 1.208 212 C CB 0.803 28.719 27.740 0.293 0.000 1.483 212 C HN 2.258 nan 8.230 nan 0.000 0.453 213 A N 1.022 124.020 122.820 0.296 0.000 2.251 213 A HA -0.100 4.226 4.320 0.011 0.000 0.283 213 A C 0.287 178.004 177.584 0.222 0.000 1.415 213 A CA 1.345 53.485 52.037 0.172 0.000 0.742 213 A CB -2.116 16.883 19.000 -0.001 0.000 1.151 213 A HN 2.108 nan 8.150 nan 0.000 0.354 214 H N 0.996 120.181 119.070 0.191 0.000 3.034 214 H HA 0.223 4.784 4.556 0.009 0.000 0.324 214 H C 0.174 175.551 175.328 0.081 0.000 1.015 214 H CA 1.208 57.326 56.048 0.117 0.000 1.429 214 H CB 0.464 30.212 29.762 -0.024 0.000 1.429 214 H HN 0.697 nan 8.280 nan 0.000 0.585 215 N N 6.401 124.889 118.700 -0.353 0.000 2.417 215 N HA 0.178 4.925 4.740 0.011 0.000 0.274 215 N C -2.371 172.827 175.510 -0.520 0.000 0.987 215 N CA -2.334 50.578 53.050 -0.230 0.000 0.912 215 N CB 1.857 40.340 38.487 -0.008 0.000 1.177 215 N HN 0.391 nan 8.380 nan 0.000 0.490 216 P HA 0.153 nan 4.420 nan 0.000 0.274 216 P C 0.569 177.782 177.300 -0.145 0.000 1.352 216 P CA 0.214 63.158 63.100 -0.260 0.000 0.947 216 P CB 0.260 31.879 31.700 -0.135 0.000 1.437 217 T N -5.213 109.244 114.554 -0.161 0.000 3.051 217 T HA 0.261 4.618 4.350 0.011 0.000 0.255 217 T C 1.711 176.520 174.700 0.182 0.000 1.085 217 T CA 1.048 63.011 62.100 -0.229 0.000 1.109 217 T CB -0.933 67.693 68.868 -0.404 0.000 0.921 217 T HN 0.140 nan 8.240 nan 0.000 0.488 218 G N 0.953 109.901 108.800 0.247 0.000 2.189 218 G HA2 -0.257 3.709 3.960 0.011 0.000 0.267 218 G HA3 -0.257 3.709 3.960 0.011 0.000 0.267 218 G C 0.173 175.214 174.900 0.235 0.000 0.975 218 G CA 0.212 45.455 45.100 0.238 0.000 0.644 218 G HN 0.755 nan 8.290 nan 0.000 0.537 219 V N 1.864 121.932 119.914 0.257 0.000 2.439 219 V HA 0.422 4.548 4.120 0.011 0.000 0.271 219 V C -0.060 176.105 176.094 0.117 0.000 1.040 219 V CA -0.076 62.334 62.300 0.182 0.000 1.002 219 V CB 1.255 33.188 31.823 0.184 0.000 1.000 219 V HN 0.280 nan 8.190 nan 0.000 0.477 220 D N 6.253 126.675 120.400 0.036 0.000 2.252 220 D HA 0.515 5.162 4.640 0.011 0.000 0.245 220 D C -2.491 173.595 176.300 -0.357 0.000 1.009 220 D CA -1.549 52.431 54.000 -0.034 0.000 0.870 220 D CB 1.702 42.594 40.800 0.153 0.000 1.251 220 D HN 0.282 nan 8.370 nan 0.000 0.460 221 P HA 0.198 nan 4.420 nan 0.000 0.272 221 P C -0.001 177.110 177.300 -0.315 0.000 1.223 221 P CA -0.293 62.294 63.100 -0.855 0.000 0.784 221 P CB 0.784 31.605 31.700 -1.465 0.000 0.923 222 R N 3.165 123.596 120.500 -0.114 0.000 2.707 222 R HA 0.090 4.437 4.340 0.011 0.000 0.270 222 R C -1.375 174.988 176.300 0.105 0.000 1.083 222 R CA -1.093 55.006 56.100 -0.001 0.000 1.182 222 R CB -0.660 29.627 30.300 -0.021 0.000 1.084 222 R HN 0.382 nan 8.270 nan 0.000 0.528 223 P HA -0.253 nan 4.420 nan 0.000 0.216 223 P C 0.641 178.001 177.300 0.100 0.000 1.153 223 P CA 1.573 64.630 63.100 -0.070 0.000 0.858 223 P CB 0.029 31.286 31.700 -0.739 0.000 0.789 224 E N -0.047 120.162 120.200 0.014 0.000 2.204 224 E HA -0.225 4.131 4.350 0.011 0.000 0.195 224 E C 1.892 178.577 176.600 0.142 0.000 0.990 224 E CA 0.942 57.378 56.400 0.060 0.000 0.821 224 E CB -0.837 28.853 29.700 -0.018 0.000 0.750 224 E HN 0.366 nan 8.360 nan 0.000 0.477 225 Q N 0.220 120.114 119.800 0.156 0.000 2.096 225 Q HA -0.078 4.268 4.340 0.011 0.000 0.197 225 Q C 1.796 178.058 176.000 0.437 0.000 0.964 225 Q CA 1.352 57.321 55.803 0.276 0.000 0.838 225 Q CB -0.236 28.668 28.738 0.276 0.000 0.906 225 Q HN 0.416 nan 8.270 nan 0.000 0.444 226 W N 1.719 123.241 121.300 0.369 0.000 2.325 226 W HA -0.220 4.449 4.660 0.014 0.000 0.299 226 W C 2.182 178.934 176.519 0.388 0.000 1.215 226 W CA 0.740 58.367 57.345 0.471 0.000 1.244 226 W CB 0.076 29.886 29.460 0.584 0.000 1.140 226 W HN 0.108 nan 8.180 nan 0.000 0.523 227 K N 0.085 120.794 120.400 0.515 0.000 2.009 227 K HA -0.213 4.114 4.320 0.011 0.000 0.210 227 K C 1.780 178.548 176.600 0.281 0.000 1.049 227 K CA 1.628 58.110 56.287 0.325 0.000 0.929 227 K CB -0.368 32.272 32.500 0.233 0.000 0.714 227 K HN 0.091 nan 8.250 nan 0.000 0.440 228 E N 0.699 121.081 120.200 0.303 0.000 2.153 228 E HA -0.161 4.196 4.350 0.011 0.000 0.194 228 E C 2.095 178.837 176.600 0.237 0.000 0.988 228 E CA 0.991 57.559 56.400 0.280 0.000 0.811 228 E CB -0.202 29.750 29.700 0.421 0.000 0.746 228 E HN 0.389 nan 8.360 nan 0.000 0.466 229 I N 1.206 121.965 120.570 0.314 0.000 2.202 229 I HA -0.214 3.963 4.170 0.011 0.000 0.242 229 I C 2.544 178.730 176.117 0.114 0.000 1.091 229 I CA 0.971 62.430 61.300 0.264 0.000 1.368 229 I CB -0.358 37.922 38.000 0.466 0.000 1.058 229 I HN -0.010 nan 8.210 nan 0.000 0.410 230 A N -0.222 122.551 122.820 -0.079 0.000 1.917 230 A HA -0.272 4.054 4.320 0.011 0.000 0.219 230 A C 2.478 179.906 177.584 -0.260 0.000 1.182 230 A CA 2.366 54.012 52.037 -0.653 0.000 0.633 230 A CB -0.911 17.564 19.000 -0.876 0.000 0.819 230 A HN 0.380 nan 8.150 nan 0.000 0.448 231 S N -0.869 114.783 115.700 -0.080 0.000 2.359 231 S HA -0.148 4.329 4.470 0.011 0.000 0.224 231 S C 1.898 176.476 174.600 -0.036 0.000 1.035 231 S CA 1.687 59.866 58.200 -0.035 0.000 1.018 231 S CB -0.423 62.795 63.200 0.030 0.000 0.876 231 S HN 0.342 nan 8.310 nan 0.000 0.448 232 V N 1.056 120.959 119.914 -0.018 0.000 2.427 232 V HA -0.081 4.045 4.120 0.011 0.000 0.248 232 V C 2.303 178.372 176.094 -0.041 0.000 1.051 232 V CA 1.379 63.664 62.300 -0.025 0.000 1.048 232 V CB -0.516 31.291 31.823 -0.026 0.000 0.666 232 V HN 0.360 nan 8.190 nan 0.000 0.456 233 V N -0.174 119.714 119.914 -0.045 0.000 2.358 233 V HA -0.263 3.864 4.120 0.011 0.000 0.246 233 V C 2.426 178.495 176.094 -0.041 0.000 1.047 233 V CA 2.196 64.479 62.300 -0.029 0.000 1.035 233 V CB -0.591 31.247 31.823 0.026 0.000 0.658 233 V HN 0.516 nan 8.190 nan 0.000 0.452 234 K N -0.340 120.013 120.400 -0.077 0.000 2.097 234 K HA -0.199 4.128 4.320 0.011 0.000 0.206 234 K C 2.222 178.798 176.600 -0.040 0.000 1.049 234 K CA 1.171 57.418 56.287 -0.067 0.000 0.933 234 K CB 0.040 32.483 32.500 -0.094 0.000 0.717 234 K HN 0.212 nan 8.250 nan 0.000 0.442 235 K N 0.768 121.146 120.400 -0.036 0.000 2.137 235 K HA 0.002 4.328 4.320 0.011 0.000 0.202 235 K C 1.569 178.157 176.600 -0.021 0.000 1.052 235 K CA 1.054 57.327 56.287 -0.024 0.000 0.961 235 K CB 0.102 32.591 32.500 -0.020 0.000 0.741 235 K HN 0.104 nan 8.250 nan 0.000 0.452 236 K N 1.131 121.515 120.400 -0.026 0.000 2.525 236 K HA -0.006 4.321 4.320 0.011 0.000 0.192 236 K C -0.087 176.508 176.600 -0.009 0.000 1.029 236 K CA -0.055 56.218 56.287 -0.024 0.000 1.029 236 K CB -0.266 32.208 32.500 -0.045 0.000 0.814 236 K HN 0.069 nan 8.250 nan 0.000 0.503 237 N N 1.531 120.227 118.700 -0.007 0.000 2.696 237 N HA -0.173 4.573 4.740 0.011 0.000 0.256 237 N C -1.008 174.528 175.510 0.043 0.000 1.031 237 N CA 0.432 53.486 53.050 0.007 0.000 0.730 237 N CB -1.423 37.059 38.487 -0.010 0.000 0.894 237 N HN 0.203 nan 8.380 nan 0.000 0.544 238 L N 0.143 121.392 121.223 0.043 0.000 2.399 238 L HA 0.412 4.759 4.340 0.011 0.000 0.266 238 L C 0.825 177.785 176.870 0.150 0.000 1.114 238 L CA -0.885 54.006 54.840 0.084 0.000 0.804 238 L CB 0.455 42.520 42.059 0.011 0.000 1.146 238 L HN 0.164 nan 8.230 nan 0.000 0.451 239 F N 2.044 122.045 119.950 0.085 0.000 2.421 239 F HA 0.464 4.997 4.527 0.010 0.000 0.358 239 F C 0.380 176.209 175.800 0.050 0.000 1.115 239 F CA -0.691 57.354 58.000 0.074 0.000 1.160 239 F CB 0.811 39.792 39.000 -0.032 0.000 1.123 239 F HN 0.450 nan 8.300 nan 0.000 0.508 240 A N 7.677 130.197 122.820 -0.501 0.000 2.269 240 A HA 0.360 4.687 4.320 0.011 0.000 0.302 240 A C -1.269 176.069 177.584 -0.410 0.000 1.266 240 A CA -0.386 51.447 52.037 -0.341 0.000 0.894 240 A CB -0.369 18.541 19.000 -0.151 0.000 1.147 240 A HN 0.801 nan 8.150 nan 0.000 0.537 241 F N 3.559 123.328 119.950 -0.301 0.000 2.347 241 F HA 0.610 5.145 4.527 0.013 0.000 0.366 241 F C -1.097 174.613 175.800 -0.151 0.000 1.107 241 F CA -0.816 57.154 58.000 -0.051 0.000 1.058 241 F CB 0.541 39.642 39.000 0.169 0.000 1.236 241 F HN 0.514 nan 8.300 nan 0.000 0.456 242 F N 4.101 124.111 119.950 0.099 0.000 2.408 242 F HA 0.228 4.762 4.527 0.012 0.000 0.344 242 F C 0.138 176.025 175.800 0.144 0.000 1.112 242 F CA -0.527 57.513 58.000 0.065 0.000 1.096 242 F CB 0.920 39.840 39.000 -0.134 0.000 1.129 242 F HN 0.334 nan 8.300 nan 0.000 0.486 243 D N 4.848 125.456 120.400 0.347 0.000 2.373 243 D HA 0.220 4.866 4.640 0.011 0.000 0.227 243 D C -0.910 175.486 176.300 0.160 0.000 1.091 243 D CA -0.273 53.867 54.000 0.233 0.000 0.840 243 D CB 1.115 42.002 40.800 0.144 0.000 1.060 243 D HN 0.530 nan 8.370 nan 0.000 0.502 244 M N 3.998 123.644 119.600 0.077 0.000 2.182 244 M HA 0.438 4.925 4.480 0.011 0.000 0.285 244 M C -0.205 176.027 176.300 -0.115 0.000 0.956 244 M CA -0.540 54.769 55.300 0.016 0.000 0.878 244 M CB 0.932 33.508 32.600 -0.040 0.000 1.373 244 M HN 0.380 nan 8.290 nan 0.000 0.393 245 A N 2.514 125.202 122.820 -0.220 0.000 2.238 245 A HA 0.150 4.477 4.320 0.011 0.000 0.210 245 A C 0.126 177.197 177.584 -0.855 0.000 1.179 245 A CA 0.494 52.161 52.037 -0.616 0.000 0.827 245 A CB -0.099 18.363 19.000 -0.896 0.000 0.856 245 A HN 0.843 nan 8.150 nan 0.000 0.488 246 Y N -0.480 119.800 120.300 -0.034 0.000 2.719 246 Y HA 0.278 4.835 4.550 0.011 0.000 0.251 246 Y C 0.635 176.585 175.900 0.084 0.000 1.159 246 Y CA -0.871 57.251 58.100 0.037 0.000 1.166 246 Y CB -0.132 38.419 38.460 0.151 0.000 1.219 246 Y HN 0.357 nan 8.280 nan 0.000 0.551 247 Q N 0.836 120.683 119.800 0.079 0.000 2.286 247 Q HA 0.280 4.626 4.340 0.011 0.000 0.290 247 Q C 1.346 177.390 176.000 0.073 0.000 1.049 247 Q CA 1.662 57.498 55.803 0.056 0.000 0.923 247 Q CB 0.440 29.160 28.738 -0.030 0.000 1.183 247 Q HN 0.769 nan 8.270 nan 0.000 0.383 248 G N 4.039 112.868 108.800 0.048 0.000 2.640 248 G HA2 -0.411 3.555 3.960 0.011 0.000 0.226 248 G HA3 -0.411 3.555 3.960 0.011 0.000 0.226 248 G C 0.394 175.307 174.900 0.022 0.000 1.222 248 G CA 0.437 45.520 45.100 -0.028 0.000 0.729 248 G HN 0.741 nan 8.290 nan 0.000 0.516 249 F N 2.744 122.677 119.950 -0.028 0.000 2.186 249 F HA 0.311 4.843 4.527 0.010 0.000 0.299 249 F C 2.801 178.612 175.800 0.019 0.000 1.090 249 F CA 2.244 60.242 58.000 -0.002 0.000 1.307 249 F CB -0.394 38.659 39.000 0.089 0.000 1.019 249 F HN 0.485 nan 8.300 nan 0.000 0.489 250 A N -0.000 122.968 122.820 0.246 0.000 1.842 250 A HA -0.279 4.048 4.320 0.011 0.000 0.217 250 A C 2.291 179.862 177.584 -0.020 0.000 1.206 250 A CA 2.942 55.055 52.037 0.126 0.000 0.630 250 A CB -1.443 17.670 19.000 0.188 0.000 0.839 250 A HN 0.504 nan 8.150 nan 0.000 0.447 251 S N -3.506 112.188 115.700 -0.011 0.000 2.512 251 S HA 0.442 4.918 4.470 0.011 0.000 0.216 251 S C 1.342 175.894 174.600 -0.080 0.000 1.006 251 S CA 1.075 59.251 58.200 -0.040 0.000 0.915 251 S CB 0.556 63.753 63.200 -0.005 0.000 0.824 251 S HN 2.142 nan 8.310 nan 0.000 0.497 252 G N 0.918 109.657 108.800 -0.101 0.000 2.176 252 G HA2 -0.169 3.797 3.960 0.011 0.000 0.232 252 G HA3 -0.169 3.797 3.960 0.011 0.000 0.232 252 G C -0.364 174.470 174.900 -0.110 0.000 0.986 252 G CA 0.151 45.174 45.100 -0.128 0.000 0.643 252 G HN 0.650 nan 8.290 nan 0.000 0.522 253 D N -0.014 120.341 120.400 -0.075 0.000 2.473 253 D HA 0.543 5.189 4.640 0.011 0.000 0.253 253 D C 1.484 177.760 176.300 -0.039 0.000 1.233 253 D CA 0.381 54.345 54.000 -0.061 0.000 0.908 253 D CB 0.660 41.434 40.800 -0.042 0.000 1.170 253 D HN 0.198 nan 8.370 nan 0.000 0.558 254 G N 2.946 111.709 108.800 -0.060 0.000 2.418 254 G HA2 -0.258 3.708 3.960 0.011 0.000 0.217 254 G HA3 -0.258 3.708 3.960 0.011 0.000 0.217 254 G C 1.092 175.985 174.900 -0.011 0.000 1.158 254 G CA 0.550 45.626 45.100 -0.040 0.000 0.771 254 G HN 0.483 nan 8.290 nan 0.000 0.545 255 D N 0.728 121.126 120.400 -0.003 0.000 2.097 255 D HA -0.071 4.576 4.640 0.011 0.000 0.195 255 D C 2.434 178.781 176.300 0.078 0.000 0.989 255 D CA 0.981 54.998 54.000 0.029 0.000 0.827 255 D CB -0.140 40.678 40.800 0.031 0.000 0.966 255 D HN 0.298 nan 8.370 nan 0.000 0.456 256 K N 0.356 120.790 120.400 0.056 0.000 2.057 256 K HA -0.106 4.220 4.320 0.011 0.000 0.206 256 K C 1.656 178.322 176.600 0.110 0.000 1.050 256 K CA 0.999 57.330 56.287 0.074 0.000 0.935 256 K CB 0.094 32.599 32.500 0.010 0.000 0.715 256 K HN 0.003 nan 8.250 nan 0.000 0.439 257 D N 0.410 120.853 120.400 0.071 0.000 2.178 257 D HA -0.123 4.524 4.640 0.011 0.000 0.201 257 D C 1.380 177.707 176.300 0.046 0.000 0.980 257 D CA 1.128 55.176 54.000 0.082 0.000 0.842 257 D CB -0.007 40.836 40.800 0.072 0.000 0.948 257 D HN 0.225 nan 8.370 nan 0.000 0.472 258 A N -0.774 122.049 122.820 0.006 0.000 2.275 258 A HA 0.065 4.392 4.320 0.011 0.000 0.212 258 A C 1.729 179.236 177.584 -0.128 0.000 1.201 258 A CA -0.284 51.692 52.037 -0.101 0.000 0.843 258 A CB -0.843 18.084 19.000 -0.121 0.000 0.873 258 A HN 0.285 nan 8.150 nan 0.000 0.492 259 W N 1.000 122.194 121.300 -0.176 0.000 2.321 259 W HA -0.300 4.366 4.660 0.010 0.000 0.306 259 W C 2.171 178.545 176.519 -0.241 0.000 1.217 259 W CA 2.666 59.917 57.345 -0.157 0.000 1.257 259 W CB -0.019 29.388 29.460 -0.088 0.000 1.145 259 W HN 0.360 nan 8.180 nan 0.000 0.509 260 A N -0.651 121.973 122.820 -0.326 0.000 1.897 260 A HA -0.121 4.206 4.320 0.011 0.000 0.215 260 A C 1.991 179.065 177.584 -0.850 0.000 1.181 260 A CA 1.959 53.540 52.037 -0.759 0.000 0.620 260 A CB -1.181 16.822 19.000 -1.661 0.000 0.821 260 A HN 0.161 nan 8.150 nan 0.000 0.443 261 V N 0.235 119.504 119.914 -1.073 0.000 2.252 261 V HA -0.323 3.804 4.120 0.011 0.000 0.249 261 V C 2.641 178.356 176.094 -0.631 0.000 1.056 261 V CA 2.458 64.028 62.300 -1.217 0.000 1.022 261 V CB -0.839 30.374 31.823 -1.017 0.000 0.641 261 V HN 0.541 nan 8.190 nan 0.000 0.445 262 R N -1.087 119.100 120.500 -0.522 0.000 2.115 262 R HA -0.169 4.178 4.340 0.011 0.000 0.230 262 R C 2.311 178.374 176.300 -0.395 0.000 1.111 262 R CA 1.642 57.501 56.100 -0.402 0.000 0.976 262 R CB -0.409 29.674 30.300 -0.361 0.000 0.870 262 R HN 0.706 nan 8.270 nan 0.000 0.445 263 H N -0.318 118.374 119.070 -0.629 0.000 2.372 263 H HA -0.043 4.520 4.556 0.011 0.000 0.301 263 H C 1.477 176.666 175.328 -0.231 0.000 1.065 263 H CA 1.452 57.144 56.048 -0.594 0.000 1.364 263 H CB -0.026 29.082 29.762 -1.090 0.000 1.406 263 H HN 0.008 nan 8.280 nan 0.000 0.521 264 F N 0.489 120.228 119.950 -0.351 0.000 2.095 264 F HA -0.158 4.375 4.527 0.010 0.000 0.298 264 F C 2.429 178.084 175.800 -0.243 0.000 1.104 264 F CA 1.371 59.252 58.000 -0.198 0.000 1.232 264 F CB -0.694 38.324 39.000 0.031 0.000 0.987 264 F HN 0.209 nan 8.300 nan 0.000 0.475 265 I N -0.176 120.348 120.570 -0.076 0.000 2.163 265 I HA -0.278 3.899 4.170 0.011 0.000 0.243 265 I C 2.549 178.565 176.117 -0.168 0.000 1.085 265 I CA 1.767 62.992 61.300 -0.124 0.000 1.347 265 I CB -0.562 37.340 38.000 -0.163 0.000 1.044 265 I HN 0.160 nan 8.210 nan 0.000 0.408 266 E N 0.811 120.868 120.200 -0.237 0.000 2.338 266 E HA -0.225 4.132 4.350 0.011 0.000 0.197 266 E C 1.566 178.013 176.600 -0.256 0.000 1.007 266 E CA 0.934 57.195 56.400 -0.232 0.000 0.849 266 E CB 0.095 29.655 29.700 -0.233 0.000 0.774 266 E HN 0.483 nan 8.360 nan 0.000 0.506 267 Q N -0.489 119.108 119.800 -0.338 0.000 2.365 267 Q HA 0.092 4.439 4.340 0.011 0.000 0.203 267 Q C 0.901 176.794 176.000 -0.180 0.000 0.929 267 Q CA 0.720 56.346 55.803 -0.296 0.000 0.948 267 Q CB 0.806 29.294 28.738 -0.417 0.000 1.043 267 Q HN 0.496 nan 8.270 nan 0.000 0.505 268 G N 1.045 109.762 108.800 -0.138 0.000 2.141 268 G HA2 -0.238 3.729 3.960 0.011 0.000 0.231 268 G HA3 -0.238 3.729 3.960 0.011 0.000 0.231 268 G C 0.108 174.974 174.900 -0.057 0.000 0.984 268 G CA -0.231 44.819 45.100 -0.084 0.000 0.660 268 G HN 0.327 nan 8.290 nan 0.000 0.525 269 I N 1.449 121.986 120.570 -0.055 0.000 2.304 269 I HA 0.260 4.436 4.170 0.011 0.000 0.291 269 I C -0.290 175.819 176.117 -0.014 0.000 1.018 269 I CA -0.893 60.399 61.300 -0.014 0.000 1.260 269 I CB 1.041 39.069 38.000 0.046 0.000 1.390 269 I HN -0.081 nan 8.210 nan 0.000 0.475 270 N N 6.988 125.680 118.700 -0.013 0.000 2.663 270 N HA 0.130 4.876 4.740 0.011 0.000 0.250 270 N C -0.101 175.355 175.510 -0.090 0.000 1.129 270 N CA -0.173 52.874 53.050 -0.004 0.000 0.995 270 N CB 0.583 39.117 38.487 0.077 0.000 1.324 270 N HN 0.448 nan 8.380 nan 0.000 0.512 271 V N -0.147 119.692 119.914 -0.125 0.000 3.185 271 V HA 0.387 4.514 4.120 0.011 0.000 0.305 271 V C 0.966 176.939 176.094 -0.201 0.000 1.090 271 V CA -1.046 61.119 62.300 -0.224 0.000 1.107 271 V CB 0.588 32.405 31.823 -0.010 0.000 1.061 271 V HN 0.605 nan 8.190 nan 0.000 0.480 272 C N 3.769 122.919 119.300 -0.250 0.000 2.505 272 C HA 0.961 5.427 4.460 0.011 0.000 0.358 272 C C -0.551 174.230 174.990 -0.349 0.000 1.226 272 C CA -0.794 58.058 59.018 -0.277 0.000 1.900 272 C CB 0.784 28.455 27.740 -0.115 0.000 2.306 272 C HN 1.403 nan 8.230 nan 0.000 0.512 273 L N 1.516 122.449 121.223 -0.484 0.000 2.526 273 L HA 0.652 4.999 4.340 0.011 0.000 0.263 273 L C -1.050 175.734 176.870 -0.142 0.000 0.943 273 L CA -0.080 54.612 54.840 -0.247 0.000 0.859 273 L CB 1.260 43.186 42.059 -0.222 0.000 1.313 273 L HN 1.046 nan 8.230 nan 0.000 0.406 274 C N 3.614 122.958 119.300 0.074 0.000 2.303 274 C HA 0.708 5.175 4.460 0.011 0.000 0.326 274 C C -0.001 175.033 174.990 0.073 0.000 1.285 274 C CA -0.473 58.660 59.018 0.192 0.000 1.675 274 C CB 0.824 28.750 27.740 0.310 0.000 2.289 274 C HN 0.793 nan 8.230 nan 0.000 0.512 275 Q N 1.217 121.055 119.800 0.065 0.000 2.306 275 Q HA 0.641 4.988 4.340 0.011 0.000 0.265 275 Q C -0.505 175.485 176.000 -0.016 0.000 1.022 275 Q CA -0.156 55.630 55.803 -0.029 0.000 0.853 275 Q CB 2.166 30.878 28.738 -0.043 0.000 1.327 275 Q HN 0.748 nan 8.270 nan 0.000 0.449 276 S N 0.670 116.257 115.700 -0.187 0.000 2.521 276 S HA 0.442 4.919 4.470 0.011 0.000 0.295 276 S C -1.068 173.334 174.600 -0.330 0.000 1.098 276 S CA -0.398 57.706 58.200 -0.159 0.000 0.999 276 S CB 0.554 63.598 63.200 -0.260 0.000 1.034 276 S HN 0.617 nan 8.310 nan 0.000 0.483 277 Y N 2.750 122.995 120.300 -0.092 0.000 2.524 277 Y HA 0.367 4.924 4.550 0.012 0.000 0.266 277 Y C 1.970 177.727 175.900 -0.237 0.000 1.180 277 Y CA 0.201 58.236 58.100 -0.109 0.000 1.244 277 Y CB -0.343 38.081 38.460 -0.061 0.000 1.125 277 Y HN 0.801 nan 8.280 nan 0.000 0.524 278 A N 0.836 123.522 122.820 -0.224 0.000 1.873 278 A HA -0.201 4.125 4.320 0.011 0.000 0.218 278 A C 2.221 179.242 177.584 -0.938 0.000 1.193 278 A CA 1.909 53.650 52.037 -0.493 0.000 0.629 278 A CB -0.140 18.669 19.000 -0.318 0.000 0.826 278 A HN 0.205 nan 8.150 nan 0.000 0.447 279 K N -0.212 119.781 120.400 -0.677 0.000 2.141 279 K HA -0.051 4.275 4.320 0.011 0.000 0.202 279 K C 1.552 177.963 176.600 -0.316 0.000 1.045 279 K CA 1.183 57.053 56.287 -0.696 0.000 0.971 279 K CB -0.802 31.072 32.500 -1.044 0.000 0.795 279 K HN 0.655 nan 8.250 nan 0.000 0.459 280 N N 1.287 119.913 118.700 -0.124 0.000 2.381 280 N HA -0.120 4.626 4.740 0.011 0.000 0.182 280 N C 1.382 177.167 175.510 0.459 0.000 1.025 280 N CA 1.252 54.440 53.050 0.231 0.000 0.888 280 N CB -0.286 38.358 38.487 0.262 0.000 0.965 280 N HN 0.206 nan 8.380 nan 0.000 0.438 281 M N -1.407 118.355 119.600 0.270 0.000 2.313 281 M HA 0.318 4.805 4.480 0.011 0.000 0.273 281 M C 0.672 176.992 176.300 0.034 0.000 1.049 281 M CA 0.228 55.667 55.300 0.231 0.000 1.004 281 M CB 0.712 33.327 32.600 0.025 0.000 1.461 281 M HN 0.224 nan 8.290 nan 0.000 0.514 282 G N 2.011 110.745 108.800 -0.110 0.000 2.283 282 G HA2 -0.248 3.718 3.960 0.011 0.000 0.280 282 G HA3 -0.248 3.718 3.960 0.011 0.000 0.280 282 G C 0.384 175.197 174.900 -0.145 0.000 1.029 282 G CA 0.095 45.087 45.100 -0.180 0.000 0.840 282 G HN 0.522 nan 8.290 nan 0.000 0.505 283 L N -0.962 120.121 121.223 -0.233 0.000 2.629 283 L HA 0.180 4.526 4.340 0.011 0.000 0.230 283 L C 2.361 179.188 176.870 -0.073 0.000 1.151 283 L CA -0.508 54.265 54.840 -0.111 0.000 0.924 283 L CB -0.510 41.489 42.059 -0.101 0.000 1.137 283 L HN 0.353 nan 8.230 nan 0.000 0.457 284 Y N 1.112 121.416 120.300 0.007 0.000 1.807 284 Y HA -0.435 4.121 4.550 0.010 0.000 0.160 284 Y C 2.448 178.346 175.900 -0.003 0.000 1.054 284 Y CA 1.962 60.065 58.100 0.005 0.000 0.792 284 Y CB -1.644 36.831 38.460 0.025 0.000 0.659 284 Y HN 0.253 nan 8.280 nan 0.000 0.624 285 G N -0.984 107.931 108.800 0.192 0.000 2.744 285 G HA2 -0.090 3.877 3.960 0.011 0.000 0.211 285 G HA3 -0.090 3.877 3.960 0.011 0.000 0.211 285 G C 1.259 176.175 174.900 0.027 0.000 1.143 285 G CA 0.692 45.844 45.100 0.087 0.000 0.788 285 G HN 0.396 nan 8.290 nan 0.000 0.534 286 E N 0.550 120.753 120.200 0.005 0.000 2.358 286 E HA -0.018 4.339 4.350 0.011 0.000 0.195 286 E C 0.465 177.020 176.600 -0.075 0.000 1.010 286 E CA 0.064 56.436 56.400 -0.047 0.000 0.856 286 E CB 0.050 29.705 29.700 -0.076 0.000 0.795 286 E HN 0.161 nan 8.360 nan 0.000 0.504 287 R N -0.405 120.063 120.500 -0.054 0.000 3.076 287 R HA -0.115 4.232 4.340 0.011 0.000 0.261 287 R C -0.949 175.288 176.300 -0.104 0.000 0.930 287 R CA 0.191 56.252 56.100 -0.066 0.000 0.649 287 R CB -3.051 27.202 30.300 -0.079 0.000 1.350 287 R HN -0.059 nan 8.270 nan 0.000 0.453 288 V N 0.341 120.204 119.914 -0.086 0.000 2.378 288 V HA 0.884 5.010 4.120 0.011 0.000 0.288 288 V C 1.089 177.241 176.094 0.096 0.000 1.016 288 V CA 0.070 62.285 62.300 -0.141 0.000 0.840 288 V CB 2.094 33.760 31.823 -0.262 0.000 0.994 288 V HN 0.687 nan 8.190 nan 0.000 0.431 289 G N 2.880 111.767 108.800 0.144 0.000 2.788 289 G HA2 0.939 4.906 3.960 0.011 0.000 0.293 289 G HA3 0.939 4.906 3.960 0.011 0.000 0.293 289 G C -1.408 173.754 174.900 0.436 0.000 1.392 289 G CA -0.232 45.069 45.100 0.335 0.000 0.810 289 G HN 1.197 nan 8.290 nan 0.000 0.508 290 A N -1.044 121.995 122.820 0.366 0.000 2.577 290 A HA 0.667 4.994 4.320 0.011 0.000 0.297 290 A C -2.132 175.607 177.584 0.259 0.000 1.060 290 A CA -0.511 51.716 52.037 0.317 0.000 0.697 290 A CB 1.454 20.597 19.000 0.238 0.000 1.281 290 A HN 1.628 nan 8.150 nan 0.000 0.402 291 F N 1.698 121.698 119.950 0.084 0.000 2.467 291 F HA 0.753 5.287 4.527 0.010 0.000 0.336 291 F C -0.205 175.595 175.800 -0.000 0.000 1.123 291 F CA 0.022 58.039 58.000 0.030 0.000 0.964 291 F CB 2.167 41.189 39.000 0.037 0.000 1.136 291 F HN 0.474 nan 8.300 nan 0.000 0.447 292 T N 5.765 119.877 114.554 -0.736 0.000 2.824 292 T HA 0.568 4.924 4.350 0.011 0.000 0.282 292 T C -1.212 173.054 174.700 -0.723 0.000 0.993 292 T CA -0.573 61.221 62.100 -0.510 0.000 0.967 292 T CB 1.644 70.351 68.868 -0.267 0.000 0.960 292 T HN 0.344 nan 8.240 nan 0.000 0.441 293 V N 3.874 123.529 119.914 -0.431 0.000 2.378 293 V HA 0.365 4.492 4.120 0.011 0.000 0.288 293 V C 0.053 176.111 176.094 -0.060 0.000 1.016 293 V CA -0.830 61.317 62.300 -0.256 0.000 0.840 293 V CB 1.630 33.341 31.823 -0.187 0.000 0.994 293 V HN 0.719 nan 8.190 nan 0.000 0.431 294 V N 4.677 124.573 119.914 -0.031 0.000 2.488 294 V HA 0.292 4.418 4.120 0.011 0.000 0.277 294 V C 0.304 176.440 176.094 0.069 0.000 1.046 294 V CA 0.002 62.316 62.300 0.023 0.000 0.986 294 V CB 0.877 32.680 31.823 -0.032 0.000 0.989 294 V HN 1.029 nan 8.190 nan 0.000 0.475 295 C N 3.741 123.088 119.300 0.078 0.000 2.822 295 C HA 0.389 4.856 4.460 0.011 0.000 0.341 295 C C 1.857 176.886 174.990 0.065 0.000 1.301 295 C CA -0.908 58.159 59.018 0.082 0.000 1.706 295 C CB 1.851 29.626 27.740 0.059 0.000 2.178 295 C HN 0.992 nan 8.230 nan 0.000 0.481 296 K N 0.391 120.829 120.400 0.063 0.000 2.148 296 K HA -0.078 4.248 4.320 0.011 0.000 0.204 296 K C -0.102 176.518 176.600 0.032 0.000 1.050 296 K CA 1.964 58.279 56.287 0.046 0.000 0.942 296 K CB 0.070 32.599 32.500 0.048 0.000 0.724 296 K HN 0.916 nan 8.250 nan 0.000 0.446 297 D N -3.596 116.820 120.400 0.027 0.000 2.692 297 D HA 0.184 4.830 4.640 0.011 0.000 0.290 297 D C 0.097 176.394 176.300 -0.004 0.000 1.281 297 D CA -0.157 53.851 54.000 0.014 0.000 0.804 297 D CB 0.597 41.402 40.800 0.009 0.000 1.331 297 D HN -0.103 nan 8.370 nan 0.000 0.432 298 A N -0.098 122.710 122.820 -0.019 0.000 1.908 298 A HA -0.224 4.102 4.320 0.011 0.000 0.218 298 A C 1.778 179.331 177.584 -0.053 0.000 1.181 298 A CA 1.927 53.931 52.037 -0.055 0.000 0.627 298 A CB -0.861 18.104 19.000 -0.058 0.000 0.818 298 A HN 0.647 nan 8.150 nan 0.000 0.445 299 E N -0.079 120.103 120.200 -0.030 0.000 2.097 299 E HA -0.263 4.093 4.350 0.011 0.000 0.196 299 E C 1.991 178.578 176.600 -0.022 0.000 1.000 299 E CA 1.777 58.162 56.400 -0.025 0.000 0.804 299 E CB -0.200 29.494 29.700 -0.012 0.000 0.740 299 E HN 0.808 nan 8.360 nan 0.000 0.454 300 E N -0.283 119.912 120.200 -0.009 0.000 2.047 300 E HA -0.142 4.215 4.350 0.011 0.000 0.191 300 E C 2.026 178.617 176.600 -0.015 0.000 0.987 300 E CA 0.953 57.356 56.400 0.004 0.000 0.799 300 E CB -0.149 29.570 29.700 0.032 0.000 0.752 300 E HN 0.254 nan 8.360 nan 0.000 0.449 301 A N 1.367 124.165 122.820 -0.037 0.000 1.958 301 A HA -0.281 4.045 4.320 0.011 0.000 0.221 301 A C 2.052 179.576 177.584 -0.100 0.000 1.178 301 A CA 1.967 53.956 52.037 -0.081 0.000 0.642 301 A CB -0.486 18.434 19.000 -0.133 0.000 0.816 301 A HN 0.176 nan 8.150 nan 0.000 0.453 302 K N -0.924 119.424 120.400 -0.087 0.000 2.026 302 K HA -0.126 4.200 4.320 0.011 0.000 0.208 302 K C 2.416 178.979 176.600 -0.063 0.000 1.048 302 K CA 1.522 57.762 56.287 -0.079 0.000 0.929 302 K CB -0.189 32.273 32.500 -0.063 0.000 0.713 302 K HN 0.429 nan 8.250 nan 0.000 0.439 303 R N 0.294 120.765 120.500 -0.049 0.000 2.073 303 R HA -0.119 4.228 4.340 0.011 0.000 0.234 303 R C 2.320 178.580 176.300 -0.066 0.000 1.134 303 R CA 1.436 57.509 56.100 -0.046 0.000 0.952 303 R CB -0.549 29.732 30.300 -0.031 0.000 0.850 303 R HN 0.024 nan 8.270 nan 0.000 0.433 304 V N 1.346 121.223 119.914 -0.062 0.000 2.287 304 V HA -0.287 3.840 4.120 0.011 0.000 0.248 304 V C 2.374 178.385 176.094 -0.138 0.000 1.053 304 V CA 2.105 64.352 62.300 -0.089 0.000 1.027 304 V CB -0.583 31.185 31.823 -0.093 0.000 0.646 304 V HN 0.438 nan 8.190 nan 0.000 0.447 305 E N 0.829 120.959 120.200 -0.117 0.000 2.086 305 E HA -0.298 4.059 4.350 0.011 0.000 0.200 305 E C 2.294 178.858 176.600 -0.059 0.000 1.012 305 E CA 2.102 58.445 56.400 -0.096 0.000 0.812 305 E CB -0.178 29.464 29.700 -0.096 0.000 0.743 305 E HN 0.766 nan 8.360 nan 0.000 0.453 306 S N -0.099 115.573 115.700 -0.047 0.000 2.402 306 S HA -0.142 4.335 4.470 0.011 0.000 0.229 306 S C 1.933 176.538 174.600 0.008 0.000 1.021 306 S CA 0.742 58.930 58.200 -0.020 0.000 0.974 306 S CB -0.105 63.085 63.200 -0.015 0.000 0.800 306 S HN 0.228 nan 8.310 nan 0.000 0.484 307 Q N 1.236 121.039 119.800 0.006 0.000 2.172 307 Q HA 0.208 4.554 4.340 0.011 0.000 0.200 307 Q C 2.334 178.441 176.000 0.177 0.000 0.964 307 Q CA 0.810 56.668 55.803 0.092 0.000 0.855 307 Q CB -0.614 28.071 28.738 -0.088 0.000 0.918 307 Q HN 0.577 nan 8.270 nan 0.000 0.444 308 L N 0.447 121.714 121.223 0.074 0.000 2.046 308 L HA -0.202 4.145 4.340 0.011 0.000 0.208 308 L C 2.357 179.253 176.870 0.042 0.000 1.077 308 L CA 1.288 56.163 54.840 0.059 0.000 0.747 308 L CB -0.363 41.673 42.059 -0.037 0.000 0.896 308 L HN 0.125 nan 8.230 nan 0.000 0.432 309 K N 0.245 120.654 120.400 0.014 0.000 2.097 309 K HA -0.140 4.187 4.320 0.011 0.000 0.206 309 K C 2.013 178.607 176.600 -0.010 0.000 1.049 309 K CA 1.329 57.609 56.287 -0.011 0.000 0.933 309 K CB -0.182 32.308 32.500 -0.017 0.000 0.717 309 K HN 0.226 nan 8.250 nan 0.000 0.442 310 I N 0.604 121.194 120.570 0.035 0.000 2.493 310 I HA -0.238 3.939 4.170 0.011 0.000 0.254 310 I C 1.691 177.831 176.117 0.038 0.000 1.160 310 I CA 0.602 61.928 61.300 0.042 0.000 1.445 310 I CB -0.014 38.038 38.000 0.086 0.000 1.086 310 I HN 0.129 nan 8.210 nan 0.000 0.433 311 L N -0.034 121.230 121.223 0.069 0.000 2.209 311 L HA -0.020 4.327 4.340 0.011 0.000 0.207 311 L C 2.324 179.161 176.870 -0.054 0.000 1.094 311 L CA 1.664 56.533 54.840 0.049 0.000 0.790 311 L CB -0.647 41.491 42.059 0.133 0.000 0.932 311 L HN 0.206 nan 8.230 nan 0.000 0.447 312 I N -0.639 119.866 120.570 -0.110 0.000 2.286 312 I HA -0.267 3.909 4.170 0.011 0.000 0.245 312 I C 2.710 178.578 176.117 -0.414 0.000 1.104 312 I CA 0.720 61.836 61.300 -0.307 0.000 1.397 312 I CB -0.189 37.643 38.000 -0.281 0.000 1.072 312 I HN 0.216 nan 8.210 nan 0.000 0.417 313 R N 1.445 121.799 120.500 -0.243 0.000 2.091 313 R HA -0.159 4.188 4.340 0.011 0.000 0.238 313 R C -0.876 175.312 176.300 -0.187 0.000 1.136 313 R CA 1.741 57.712 56.100 -0.215 0.000 0.959 313 R CB -0.961 29.259 30.300 -0.133 0.000 0.856 313 R HN 0.248 nan 8.270 nan 0.000 0.437 314 P HA 0.001 nan 4.420 nan 0.000 0.249 314 P C 0.358 177.607 177.300 -0.085 0.000 1.229 314 P CA 0.303 63.349 63.100 -0.090 0.000 0.788 314 P CB 0.351 32.018 31.700 -0.055 0.000 1.072 315 L N -0.977 120.153 121.223 -0.155 0.000 2.189 315 L HA 0.090 4.436 4.340 0.011 0.000 0.199 315 L C 1.359 178.237 176.870 0.013 0.000 1.074 315 L CA 1.802 56.597 54.840 -0.076 0.000 0.783 315 L CB -1.148 40.851 42.059 -0.099 0.000 0.955 315 L HN 0.131 nan 8.230 nan 0.000 0.460 316 Y N -5.374 114.915 120.300 -0.018 0.000 3.022 316 Y HA 0.481 5.037 4.550 0.011 0.000 0.275 316 Y C 1.042 176.919 175.900 -0.038 0.000 1.071 316 Y CA 0.107 58.194 58.100 -0.021 0.000 1.276 316 Y CB -0.215 38.237 38.460 -0.012 0.000 1.325 316 Y HN -0.018 nan 8.280 nan 0.000 0.594 317 S N 0.660 116.226 115.700 -0.223 0.000 1.577 317 S HA -0.339 4.138 4.470 0.011 0.000 0.240 317 S C -0.032 174.472 174.600 -0.159 0.000 0.755 317 S CA 2.187 60.275 58.200 -0.187 0.000 1.398 317 S CB -1.468 61.634 63.200 -0.164 0.000 1.552 317 S HN 0.974 nan 8.310 nan 0.000 0.510 318 N N 0.924 119.646 118.700 0.036 0.000 2.961 318 N HA 0.656 5.402 4.740 0.011 0.000 0.245 318 N C -3.578 172.116 175.510 0.306 0.000 1.404 318 N CA -1.490 51.630 53.050 0.117 0.000 0.880 318 N CB 1.218 39.710 38.487 0.007 0.000 1.461 318 N HN 0.266 nan 8.380 nan 0.000 0.510 319 P HA 0.491 nan 4.420 nan 0.000 0.283 319 P C -2.767 174.549 177.300 0.027 0.000 1.271 319 P CA -1.480 61.695 63.100 0.125 0.000 0.841 319 P CB 0.450 32.208 31.700 0.096 0.000 1.122 320 P HA 0.104 nan 4.420 nan 0.000 0.275 320 P C 0.521 177.763 177.300 -0.098 0.000 1.228 320 P CA -0.305 62.760 63.100 -0.059 0.000 0.786 320 P CB 0.821 32.470 31.700 -0.086 0.000 0.927 321 L N 3.133 124.310 121.223 -0.076 0.000 2.102 321 L HA -0.030 4.317 4.340 0.011 0.000 0.202 321 L C 2.242 179.037 176.870 -0.125 0.000 1.076 321 L CA 1.750 56.538 54.840 -0.087 0.000 0.761 321 L CB -1.748 40.281 42.059 -0.050 0.000 0.921 321 L HN 0.380 nan 8.230 nan 0.000 0.444 322 N N -0.679 117.954 118.700 -0.111 0.000 2.069 322 N HA -0.156 4.591 4.740 0.011 0.000 0.191 322 N C 1.819 177.237 175.510 -0.152 0.000 1.031 322 N CA 1.755 54.739 53.050 -0.110 0.000 0.852 322 N CB -0.435 38.002 38.487 -0.084 0.000 1.018 322 N HN 0.340 nan 8.380 nan 0.000 0.423 323 G N -0.846 107.839 108.800 -0.192 0.000 2.430 323 G HA2 -0.025 3.942 3.960 0.011 0.000 0.216 323 G HA3 -0.025 3.942 3.960 0.011 0.000 0.216 323 G C 1.507 176.179 174.900 -0.380 0.000 1.146 323 G CA 0.693 45.646 45.100 -0.246 0.000 0.793 323 G HN 0.485 nan 8.290 nan 0.000 0.537 324 A N 0.946 123.488 122.820 -0.464 0.000 1.898 324 A HA 0.067 4.394 4.320 0.011 0.000 0.216 324 A C 2.385 179.767 177.584 -0.336 0.000 1.181 324 A CA 1.467 53.095 52.037 -0.682 0.000 0.620 324 A CB -0.366 18.234 19.000 -0.666 0.000 0.819 324 A HN 0.312 nan 8.150 nan 0.000 0.442 325 R N -0.542 119.830 120.500 -0.213 0.000 2.091 325 R HA -0.110 4.237 4.340 0.011 0.000 0.238 325 R C 1.969 178.190 176.300 -0.131 0.000 1.136 325 R CA 1.797 57.821 56.100 -0.127 0.000 0.959 325 R CB -0.503 29.738 30.300 -0.099 0.000 0.856 325 R HN 0.594 nan 8.270 nan 0.000 0.437 326 I N 0.142 120.614 120.570 -0.164 0.000 2.142 326 I HA -0.274 3.902 4.170 0.011 0.000 0.240 326 I C 2.578 178.574 176.117 -0.201 0.000 1.078 326 I CA 1.382 62.585 61.300 -0.162 0.000 1.343 326 I CB -0.384 37.520 38.000 -0.160 0.000 1.046 326 I HN 0.214 nan 8.210 nan 0.000 0.405 327 A N 0.647 123.310 122.820 -0.263 0.000 1.877 327 A HA -0.184 4.142 4.320 0.011 0.000 0.216 327 A C 2.531 180.009 177.584 -0.177 0.000 1.186 327 A CA 1.926 53.779 52.037 -0.307 0.000 0.620 327 A CB -0.984 17.758 19.000 -0.431 0.000 0.822 327 A HN 0.438 nan 8.150 nan 0.000 0.443 328 A N -1.001 121.796 122.820 -0.038 0.000 1.940 328 A HA -0.110 4.216 4.320 0.011 0.000 0.219 328 A C 2.291 179.840 177.584 -0.059 0.000 1.176 328 A CA 2.361 54.394 52.037 -0.007 0.000 0.631 328 A CB -1.266 17.764 19.000 0.051 0.000 0.814 328 A HN 0.447 nan 8.150 nan 0.000 0.446 329 T N 0.135 114.642 114.554 -0.077 0.000 2.821 329 T HA -0.047 4.310 4.350 0.011 0.000 0.267 329 T C 1.781 176.438 174.700 -0.072 0.000 1.046 329 T CA 1.440 63.501 62.100 -0.065 0.000 1.139 329 T CB -0.349 68.481 68.868 -0.065 0.000 0.871 329 T HN 0.440 nan 8.240 nan 0.000 0.454 330 I N 0.602 121.097 120.570 -0.126 0.000 2.202 330 I HA -0.080 4.097 4.170 0.011 0.000 0.242 330 I C 2.218 178.277 176.117 -0.097 0.000 1.091 330 I CA 1.131 62.350 61.300 -0.135 0.000 1.368 330 I CB -0.324 37.492 38.000 -0.308 0.000 1.058 330 I HN 0.173 nan 8.210 nan 0.000 0.410 331 L N 0.265 121.404 121.223 -0.141 0.000 2.141 331 L HA -0.161 4.185 4.340 0.011 0.000 0.209 331 L C 2.403 179.265 176.870 -0.013 0.000 1.094 331 L CA 1.786 56.583 54.840 -0.071 0.000 0.763 331 L CB -0.739 41.259 42.059 -0.101 0.000 0.908 331 L HN 0.441 nan 8.230 nan 0.000 0.437 332 T N -5.163 109.376 114.554 -0.024 0.000 3.086 332 T HA 0.052 4.409 4.350 0.011 0.000 0.250 332 T C 0.729 175.430 174.700 0.002 0.000 1.074 332 T CA -0.073 62.021 62.100 -0.009 0.000 0.988 332 T CB 0.145 69.004 68.868 -0.015 0.000 0.988 332 T HN 0.113 nan 8.240 nan 0.000 0.530 333 S N 1.817 117.522 115.700 0.008 0.000 2.438 333 S HA 0.476 4.953 4.470 0.011 0.000 0.316 333 S C -2.064 172.557 174.600 0.035 0.000 1.084 333 S CA -1.511 56.699 58.200 0.017 0.000 1.107 333 S CB 1.635 64.843 63.200 0.012 0.000 0.981 333 S HN -0.057 nan 8.310 nan 0.000 0.466 334 P HA -0.014 nan 4.420 nan 0.000 0.218 334 P C 0.477 177.808 177.300 0.051 0.000 1.149 334 P CA 0.898 64.023 63.100 0.043 0.000 0.817 334 P CB 0.152 31.870 31.700 0.030 0.000 0.785 335 D N -1.078 119.347 120.400 0.043 0.000 2.123 335 D HA -0.059 4.587 4.640 0.011 0.000 0.200 335 D C 1.972 178.310 176.300 0.064 0.000 0.976 335 D CA 0.851 54.878 54.000 0.046 0.000 0.831 335 D CB -0.713 40.107 40.800 0.033 0.000 0.974 335 D HN 0.129 nan 8.370 nan 0.000 0.469 336 L N 0.312 121.575 121.223 0.066 0.000 2.109 336 L HA -0.058 4.288 4.340 0.011 0.000 0.207 336 L C 2.551 179.519 176.870 0.162 0.000 1.086 336 L CA 0.701 55.594 54.840 0.088 0.000 0.760 336 L CB -0.067 42.023 42.059 0.051 0.000 0.910 336 L HN -0.012 nan 8.230 nan 0.000 0.437 337 R N 0.904 121.503 120.500 0.165 0.000 2.066 337 R HA -0.237 4.109 4.340 0.011 0.000 0.232 337 R C 2.319 178.782 176.300 0.271 0.000 1.131 337 R CA 1.972 58.242 56.100 0.284 0.000 0.955 337 R CB -0.120 30.305 30.300 0.208 0.000 0.851 337 R HN 0.232 nan 8.270 nan 0.000 0.432 338 K N 0.631 121.118 120.400 0.145 0.000 2.063 338 K HA -0.247 4.080 4.320 0.011 0.000 0.208 338 K C 2.178 178.822 176.600 0.073 0.000 1.048 338 K CA 1.983 58.319 56.287 0.081 0.000 0.928 338 K CB -0.214 32.317 32.500 0.052 0.000 0.713 338 K HN 0.261 nan 8.250 nan 0.000 0.442 339 Q N -0.369 119.493 119.800 0.104 0.000 2.084 339 Q HA -0.216 4.130 4.340 0.011 0.000 0.202 339 Q C 1.912 177.996 176.000 0.139 0.000 0.978 339 Q CA 1.894 57.757 55.803 0.101 0.000 0.844 339 Q CB -0.357 28.443 28.738 0.103 0.000 0.898 339 Q HN 0.609 nan 8.270 nan 0.000 0.426 340 W N 1.050 122.365 121.300 0.024 0.000 2.358 340 W HA -0.174 4.493 4.660 0.010 0.000 0.303 340 W C 1.424 177.964 176.519 0.034 0.000 1.208 340 W CA 1.469 58.831 57.345 0.030 0.000 1.274 340 W CB -0.452 29.026 29.460 0.032 0.000 1.138 340 W HN 0.169 nan 8.180 nan 0.000 0.515 341 L N 0.546 121.562 121.223 -0.345 0.000 2.131 341 L HA -0.234 4.113 4.340 0.011 0.000 0.210 341 L C 2.622 179.310 176.870 -0.303 0.000 1.092 341 L CA 1.582 56.104 54.840 -0.530 0.000 0.759 341 L CB -0.867 40.994 42.059 -0.329 0.000 0.903 341 L HN 0.119 nan 8.230 nan 0.000 0.435 342 Q N -0.324 119.385 119.800 -0.151 0.000 2.172 342 Q HA -0.191 4.155 4.340 0.011 0.000 0.200 342 Q C 2.017 177.967 176.000 -0.083 0.000 0.964 342 Q CA 1.204 56.951 55.803 -0.093 0.000 0.855 342 Q CB 0.054 28.771 28.738 -0.034 0.000 0.918 342 Q HN 0.521 nan 8.270 nan 0.000 0.444 343 E N -0.239 119.923 120.200 -0.062 0.000 2.107 343 E HA -0.120 4.237 4.350 0.011 0.000 0.191 343 E C 2.015 178.586 176.600 -0.048 0.000 0.982 343 E CA 0.844 57.256 56.400 0.020 0.000 0.809 343 E CB 0.181 29.961 29.700 0.133 0.000 0.756 343 E HN 0.083 nan 8.360 nan 0.000 0.459 344 V N 1.696 121.486 119.914 -0.207 0.000 2.295 344 V HA -0.300 3.827 4.120 0.011 0.000 0.246 344 V C 2.359 178.317 176.094 -0.227 0.000 1.049 344 V CA 1.909 64.063 62.300 -0.244 0.000 1.024 344 V CB -0.386 31.143 31.823 -0.489 0.000 0.648 344 V HN 0.207 nan 8.190 nan 0.000 0.447 345 K N 0.091 120.363 120.400 -0.213 0.000 2.057 345 K HA -0.161 4.165 4.320 0.011 0.000 0.207 345 K C 2.175 178.679 176.600 -0.160 0.000 1.049 345 K CA 1.644 57.827 56.287 -0.175 0.000 0.931 345 K CB -0.650 31.767 32.500 -0.140 0.000 0.714 345 K HN 0.493 nan 8.250 nan 0.000 0.440 346 G N 1.396 110.118 108.800 -0.130 0.000 2.476 346 G HA2 -0.295 3.672 3.960 0.011 0.000 0.218 346 G HA3 -0.295 3.672 3.960 0.011 0.000 0.218 346 G C 1.491 176.293 174.900 -0.165 0.000 1.164 346 G CA 1.209 46.241 45.100 -0.114 0.000 0.768 346 G HN 0.244 nan 8.290 nan 0.000 0.560 347 M N 0.740 120.182 119.600 -0.264 0.000 2.086 347 M HA -0.043 4.443 4.480 0.011 0.000 0.261 347 M C 3.126 179.165 176.300 -0.435 0.000 1.067 347 M CA 1.503 56.518 55.300 -0.475 0.000 1.116 347 M CB -0.466 31.679 32.600 -0.759 0.000 1.348 347 M HN 0.323 nan 8.290 nan 0.000 0.407 348 A N 0.622 123.172 122.820 -0.451 0.000 1.908 348 A HA -0.213 4.114 4.320 0.011 0.000 0.218 348 A C 1.719 179.167 177.584 -0.227 0.000 1.181 348 A CA 2.229 54.027 52.037 -0.399 0.000 0.627 348 A CB -0.823 17.998 19.000 -0.299 0.000 0.818 348 A HN 0.420 nan 8.150 nan 0.000 0.445 349 D N -1.029 119.270 120.400 -0.168 0.000 2.144 349 D HA -0.122 4.525 4.640 0.011 0.000 0.199 349 D C 2.084 178.336 176.300 -0.080 0.000 0.984 349 D CA 1.113 55.049 54.000 -0.106 0.000 0.834 349 D CB -0.334 40.413 40.800 -0.088 0.000 0.955 349 D HN 0.488 nan 8.370 nan 0.000 0.465 350 R N 0.301 120.761 120.500 -0.066 0.000 2.073 350 R HA -0.109 4.238 4.340 0.011 0.000 0.234 350 R C 2.142 178.430 176.300 -0.020 0.000 1.134 350 R CA 0.796 56.886 56.100 -0.017 0.000 0.952 350 R CB -0.097 30.239 30.300 0.059 0.000 0.850 350 R HN 0.080 nan 8.270 nan 0.000 0.433 351 I N 1.136 121.689 120.570 -0.030 0.000 2.127 351 I HA -0.299 3.877 4.170 0.011 0.000 0.241 351 I C 2.396 178.479 176.117 -0.056 0.000 1.075 351 I CA 1.486 62.757 61.300 -0.048 0.000 1.334 351 I CB -1.002 36.932 38.000 -0.110 0.000 1.040 351 I HN 0.246 nan 8.210 nan 0.000 0.405 352 I N 0.281 120.808 120.570 -0.072 0.000 2.208 352 I HA -0.322 3.854 4.170 0.011 0.000 0.245 352 I C 2.814 178.907 176.117 -0.040 0.000 1.097 352 I CA 1.591 62.860 61.300 -0.052 0.000 1.363 352 I CB -0.363 37.602 38.000 -0.057 0.000 1.051 352 I HN 0.200 nan 8.210 nan 0.000 0.413 353 S N 0.386 116.060 115.700 -0.042 0.000 2.368 353 S HA -0.183 4.294 4.470 0.011 0.000 0.225 353 S C 2.143 176.722 174.600 -0.034 0.000 1.030 353 S CA 1.257 59.435 58.200 -0.036 0.000 0.999 353 S CB -0.029 63.150 63.200 -0.035 0.000 0.844 353 S HN 0.233 nan 8.310 nan 0.000 0.459 354 M N 0.977 120.556 119.600 -0.035 0.000 2.132 354 M HA 0.036 4.522 4.480 0.011 0.000 0.263 354 M C 2.225 178.502 176.300 -0.038 0.000 1.065 354 M CA 1.283 56.561 55.300 -0.036 0.000 1.122 354 M CB -1.381 31.197 32.600 -0.036 0.000 1.365 354 M HN 0.342 nan 8.290 nan 0.000 0.411 355 R N -0.283 120.197 120.500 -0.033 0.000 2.080 355 R HA -0.113 4.234 4.340 0.011 0.000 0.236 355 R C 2.251 178.532 176.300 -0.033 0.000 1.137 355 R CA 2.071 58.153 56.100 -0.029 0.000 0.943 355 R CB -0.797 29.494 30.300 -0.015 0.000 0.846 355 R HN 0.387 nan 8.270 nan 0.000 0.431 356 T N 0.956 115.493 114.554 -0.028 0.000 2.684 356 T HA -0.201 4.156 4.350 0.011 0.000 0.267 356 T C 1.838 176.519 174.700 -0.033 0.000 1.036 356 T CA 1.356 63.442 62.100 -0.025 0.000 1.148 356 T CB -0.179 68.676 68.868 -0.022 0.000 0.863 356 T HN 0.344 nan 8.240 nan 0.000 0.436 357 Q N -0.036 119.742 119.800 -0.037 0.000 2.119 357 Q HA 0.025 4.372 4.340 0.011 0.000 0.201 357 Q C 2.309 178.273 176.000 -0.061 0.000 0.972 357 Q CA 0.701 56.480 55.803 -0.041 0.000 0.847 357 Q CB -0.291 28.427 28.738 -0.035 0.000 0.903 357 Q HN 0.290 nan 8.270 nan 0.000 0.433 358 L N 0.145 121.323 121.223 -0.074 0.000 1.989 358 L HA -0.183 4.164 4.340 0.011 0.000 0.211 358 L C 2.069 178.844 176.870 -0.159 0.000 1.071 358 L CA 1.652 56.419 54.840 -0.121 0.000 0.749 358 L CB -0.681 41.301 42.059 -0.127 0.000 0.890 358 L HN 0.010 nan 8.230 nan 0.000 0.431 359 V N -1.087 118.761 119.914 -0.110 0.000 2.343 359 V HA -0.279 3.847 4.120 0.011 0.000 0.247 359 V C 2.776 178.838 176.094 -0.054 0.000 1.051 359 V CA 1.831 64.086 62.300 -0.074 0.000 1.036 359 V CB -0.882 30.945 31.823 0.006 0.000 0.654 359 V HN 0.655 nan 8.190 nan 0.000 0.451 360 S N 0.287 115.961 115.700 -0.044 0.000 2.370 360 S HA -0.259 4.218 4.470 0.011 0.000 0.226 360 S C 1.792 176.360 174.600 -0.053 0.000 1.033 360 S CA 2.383 60.563 58.200 -0.034 0.000 1.011 360 S CB -0.604 62.579 63.200 -0.028 0.000 0.852 360 S HN 0.762 nan 8.310 nan 0.000 0.457 361 N N 0.263 118.918 118.700 -0.076 0.000 2.270 361 N HA 0.095 4.841 4.740 0.011 0.000 0.181 361 N C 1.678 177.114 175.510 -0.123 0.000 1.016 361 N CA 0.957 53.957 53.050 -0.083 0.000 0.870 361 N CB -0.169 38.272 38.487 -0.076 0.000 0.979 361 N HN 0.317 nan 8.380 nan 0.000 0.431 362 L N 0.967 122.080 121.223 -0.184 0.000 2.191 362 L HA -0.142 4.205 4.340 0.011 0.000 0.212 362 L C 2.369 179.160 176.870 -0.132 0.000 1.103 362 L CA 1.085 55.778 54.840 -0.246 0.000 0.769 362 L CB -0.131 41.606 42.059 -0.536 0.000 0.908 362 L HN 0.131 nan 8.230 nan 0.000 0.438 363 K N 0.267 120.630 120.400 -0.063 0.000 2.007 363 K HA -0.159 4.167 4.320 0.011 0.000 0.206 363 K C 2.115 178.680 176.600 -0.060 0.000 1.047 363 K CA 1.246 57.521 56.287 -0.020 0.000 0.937 363 K CB 0.077 32.581 32.500 0.006 0.000 0.718 363 K HN 0.084 nan 8.250 nan 0.000 0.438 364 K N 0.538 120.901 120.400 -0.061 0.000 2.160 364 K HA -0.160 4.167 4.320 0.011 0.000 0.206 364 K C 1.742 178.292 176.600 -0.083 0.000 1.047 364 K CA 1.357 57.610 56.287 -0.057 0.000 0.930 364 K CB 0.018 32.493 32.500 -0.042 0.000 0.720 364 K HN 0.200 nan 8.250 nan 0.000 0.450 365 E N -0.500 119.617 120.200 -0.138 0.000 2.418 365 E HA -0.074 4.283 4.350 0.011 0.000 0.197 365 E C 1.089 177.455 176.600 -0.389 0.000 1.026 365 E CA 0.903 57.168 56.400 -0.226 0.000 0.862 365 E CB 0.188 29.709 29.700 -0.298 0.000 0.799 365 E HN 0.537 nan 8.360 nan 0.000 0.518 366 G N 1.985 110.616 108.800 -0.280 0.000 2.137 366 G HA2 -0.274 3.692 3.960 0.011 0.000 0.237 366 G HA3 -0.274 3.692 3.960 0.011 0.000 0.237 366 G C 0.335 175.103 174.900 -0.220 0.000 1.002 366 G CA 0.558 45.538 45.100 -0.199 0.000 0.702 366 G HN 0.287 nan 8.290 nan 0.000 0.515 367 S N -0.106 115.428 115.700 -0.276 0.000 2.558 367 S HA 0.461 4.938 4.470 0.011 0.000 0.288 367 S C 1.688 176.360 174.600 0.120 0.000 1.318 367 S CA 0.960 59.229 58.200 0.114 0.000 1.056 367 S CB 0.689 64.144 63.200 0.424 0.000 0.853 367 S HN 1.558 nan 8.310 nan 0.000 0.505 368 S N 3.042 118.761 115.700 0.031 0.000 2.539 368 S HA 0.221 4.698 4.470 0.011 0.000 0.221 368 S C 0.203 174.739 174.600 -0.107 0.000 0.987 368 S CA -0.366 57.800 58.200 -0.057 0.000 0.929 368 S CB -0.336 62.798 63.200 -0.110 0.000 0.832 368 S HN 0.837 nan 8.310 nan 0.000 0.492 369 H N 2.188 121.283 119.070 0.043 0.000 2.679 369 H HA 0.346 4.910 4.556 0.014 0.000 0.369 369 H C 0.268 175.398 175.328 -0.329 0.000 1.178 369 H CA -0.226 55.683 56.048 -0.231 0.000 1.419 369 H CB 0.363 29.838 29.762 -0.478 0.000 1.458 369 H HN 0.154 nan 8.280 nan 0.000 0.605 370 N N 1.992 120.554 118.700 -0.231 0.000 2.422 370 N HA -0.029 4.717 4.740 0.011 0.000 0.264 370 N C -0.955 174.413 175.510 -0.236 0.000 1.063 370 N CA -0.204 52.760 53.050 -0.143 0.000 0.959 370 N CB 0.414 38.864 38.487 -0.063 0.000 1.087 370 N HN 0.596 nan 8.380 nan 0.000 0.483 371 W N 2.224 123.610 121.300 0.144 0.000 2.693 371 W HA 0.203 4.870 4.660 0.011 0.000 0.415 371 W C 1.679 178.140 176.519 -0.096 0.000 0.932 371 W CA -0.458 56.901 57.345 0.024 0.000 2.200 371 W CB 0.263 29.699 29.460 -0.041 0.000 1.188 371 W HN 0.630 nan 8.180 nan 0.000 0.665 372 Q N 0.261 120.181 119.800 0.200 0.000 2.224 372 Q HA -0.254 4.092 4.340 0.011 0.000 0.203 372 Q C 1.993 178.069 176.000 0.127 0.000 0.970 372 Q CA 1.898 57.780 55.803 0.132 0.000 0.865 372 Q CB -0.820 27.983 28.738 0.109 0.000 0.922 372 Q HN 0.476 nan 8.270 nan 0.000 0.445 373 H N 0.813 119.957 119.070 0.123 0.000 2.460 373 H HA -0.117 4.448 4.556 0.015 0.000 0.297 373 H C 1.709 177.142 175.328 0.176 0.000 1.103 373 H CA 1.420 57.553 56.048 0.141 0.000 1.292 373 H CB -0.535 29.318 29.762 0.152 0.000 1.376 373 H HN 0.405 nan 8.280 nan 0.000 0.531 374 I N 1.756 122.198 120.570 -0.214 0.000 2.500 374 I HA -0.158 4.019 4.170 0.011 0.000 0.252 374 I C 2.189 178.310 176.117 0.006 0.000 1.142 374 I CA 1.590 62.836 61.300 -0.090 0.000 1.451 374 I CB -0.131 37.797 38.000 -0.121 0.000 1.093 374 I HN 0.400 nan 8.210 nan 0.000 0.430 375 T N -3.844 110.720 114.554 0.017 0.000 3.037 375 T HA 0.050 4.406 4.350 0.011 0.000 0.251 375 T C 1.295 176.022 174.700 0.045 0.000 1.079 375 T CA 0.132 62.248 62.100 0.027 0.000 1.067 375 T CB -0.072 68.807 68.868 0.018 0.000 0.948 375 T HN 0.112 nan 8.240 nan 0.000 0.496 376 D N 1.614 122.057 120.400 0.072 0.000 2.194 376 D HA 0.044 4.691 4.640 0.011 0.000 0.204 376 D C 1.081 177.436 176.300 0.091 0.000 0.964 376 D CA 0.656 54.702 54.000 0.078 0.000 0.846 376 D CB -0.150 40.707 40.800 0.095 0.000 0.962 376 D HN 0.542 nan 8.370 nan 0.000 0.490 377 Q N -0.022 119.850 119.800 0.121 0.000 2.492 377 Q HA 0.423 4.770 4.340 0.011 0.000 0.238 377 Q C -0.162 175.899 176.000 0.101 0.000 1.045 377 Q CA 0.316 56.203 55.803 0.139 0.000 0.934 377 Q CB 1.356 30.208 28.738 0.189 0.000 1.276 377 Q HN 0.100 nan 8.270 nan 0.000 0.521 378 I N 0.307 120.943 120.570 0.109 0.000 2.619 378 I HA 0.575 4.752 4.170 0.011 0.000 0.292 378 I C 0.246 176.399 176.117 0.060 0.000 1.100 378 I CA -0.334 61.012 61.300 0.077 0.000 1.043 378 I CB 2.048 40.105 38.000 0.094 0.000 1.239 378 I HN 0.838 nan 8.210 nan 0.000 0.420 379 G N 5.103 113.909 108.800 0.009 0.000 2.512 379 G HA2 -0.203 3.764 3.960 0.011 0.000 0.210 379 G HA3 -0.203 3.764 3.960 0.011 0.000 0.210 379 G C 0.106 174.973 174.900 -0.054 0.000 1.295 379 G CA 0.026 45.108 45.100 -0.030 0.000 0.934 379 G HN 0.843 nan 8.290 nan 0.000 0.554 380 M N -1.429 118.079 119.600 -0.152 0.000 2.428 380 M HA 0.680 5.166 4.480 0.011 0.000 0.239 380 M C -0.302 175.718 176.300 -0.467 0.000 1.121 380 M CA 0.299 55.438 55.300 -0.269 0.000 1.019 380 M CB 0.297 32.781 32.600 -0.192 0.000 1.485 380 M HN 0.217 nan 8.290 nan 0.000 0.484 381 F N 0.847 120.827 119.950 0.050 0.000 2.520 381 F HA 0.580 5.115 4.527 0.013 0.000 0.322 381 F C -0.476 175.400 175.800 0.125 0.000 1.103 381 F CA -1.622 56.430 58.000 0.086 0.000 0.926 381 F CB 1.716 40.757 39.000 0.068 0.000 1.154 381 F HN 0.091 nan 8.300 nan 0.000 0.453 382 C N 4.974 124.506 119.300 0.387 0.000 2.397 382 C HA 0.618 5.085 4.460 0.011 0.000 0.325 382 C C -0.987 174.262 174.990 0.431 0.000 1.201 382 C CA -0.918 58.300 59.018 0.334 0.000 1.377 382 C CB -0.706 27.165 27.740 0.218 0.000 2.038 382 C HN 0.619 nan 8.230 nan 0.000 0.457 383 F N 5.267 125.331 119.950 0.191 0.000 2.438 383 F HA 0.273 4.804 4.527 0.007 0.000 0.360 383 F C 1.943 177.917 175.800 0.290 0.000 1.118 383 F CA 0.300 58.387 58.000 0.144 0.000 1.164 383 F CB 1.449 40.427 39.000 -0.037 0.000 1.131 383 F HN 0.815 nan 8.300 nan 0.000 0.527 384 T N -0.200 114.509 114.554 0.259 0.000 2.985 384 T HA 0.204 4.561 4.350 0.011 0.000 0.266 384 T C 1.726 176.696 174.700 0.449 0.000 1.076 384 T CA 0.804 63.124 62.100 0.367 0.000 1.135 384 T CB -0.203 68.799 68.868 0.223 0.000 0.890 384 T HN 0.947 nan 8.240 nan 0.000 0.480 385 G N 1.104 110.022 108.800 0.197 0.000 2.213 385 G HA2 -0.178 3.788 3.960 0.011 0.000 0.226 385 G HA3 -0.178 3.788 3.960 0.011 0.000 0.226 385 G C 0.014 174.922 174.900 0.014 0.000 0.992 385 G CA -0.067 45.081 45.100 0.080 0.000 0.632 385 G HN 0.611 nan 8.290 nan 0.000 0.511 386 L N 1.431 122.677 121.223 0.038 0.000 2.490 386 L HA 0.273 4.619 4.340 0.011 0.000 0.274 386 L C 1.026 177.863 176.870 -0.054 0.000 1.201 386 L CA 0.203 55.045 54.840 0.003 0.000 0.869 386 L CB 0.465 42.532 42.059 0.014 0.000 1.123 386 L HN 0.132 nan 8.230 nan 0.000 0.484 387 K N 3.804 124.178 120.400 -0.043 0.000 2.098 387 K HA 0.234 4.561 4.320 0.011 0.000 0.257 387 K C -1.630 174.944 176.600 -0.044 0.000 0.999 387 K CA -1.676 54.584 56.287 -0.046 0.000 0.924 387 K CB 0.771 33.252 32.500 -0.033 0.000 1.028 387 K HN 0.231 nan 8.250 nan 0.000 0.466 388 P HA -0.237 nan 4.420 nan 0.000 0.215 388 P C 0.465 177.751 177.300 -0.023 0.000 1.163 388 P CA 1.610 64.690 63.100 -0.034 0.000 0.894 388 P CB 0.185 31.871 31.700 -0.024 0.000 0.791 389 E N -0.350 119.840 120.200 -0.016 0.000 2.171 389 E HA -0.224 4.133 4.350 0.011 0.000 0.197 389 E C 2.109 178.704 176.600 -0.008 0.000 0.997 389 E CA 1.251 57.645 56.400 -0.009 0.000 0.810 389 E CB -0.894 28.802 29.700 -0.006 0.000 0.738 389 E HN 0.461 nan 8.360 nan 0.000 0.467 390 Q N 0.081 119.873 119.800 -0.013 0.000 2.172 390 Q HA -0.056 4.291 4.340 0.011 0.000 0.200 390 Q C 2.236 178.226 176.000 -0.018 0.000 0.964 390 Q CA 1.150 56.945 55.803 -0.012 0.000 0.855 390 Q CB 0.079 28.809 28.738 -0.013 0.000 0.918 390 Q HN 0.191 nan 8.270 nan 0.000 0.444 391 V N 1.274 121.172 119.914 -0.027 0.000 2.427 391 V HA -0.242 3.884 4.120 0.011 0.000 0.248 391 V C 1.828 177.904 176.094 -0.029 0.000 1.051 391 V CA 1.846 64.126 62.300 -0.033 0.000 1.048 391 V CB -0.488 31.311 31.823 -0.041 0.000 0.666 391 V HN 0.334 nan 8.190 nan 0.000 0.456 392 E N 0.058 120.246 120.200 -0.019 0.000 2.038 392 E HA -0.224 4.133 4.350 0.011 0.000 0.195 392 E C 2.502 179.099 176.600 -0.005 0.000 1.000 392 E CA 1.361 57.752 56.400 -0.015 0.000 0.803 392 E CB -0.229 29.468 29.700 -0.006 0.000 0.750 392 E HN 0.501 nan 8.360 nan 0.000 0.448 393 R N 0.505 121.014 120.500 0.015 0.000 2.096 393 R HA -0.153 4.194 4.340 0.011 0.000 0.240 393 R C 2.547 178.913 176.300 0.110 0.000 1.139 393 R CA 1.154 57.287 56.100 0.054 0.000 0.952 393 R CB -0.546 29.794 30.300 0.066 0.000 0.854 393 R HN 0.220 nan 8.270 nan 0.000 0.436 394 L N 0.123 121.388 121.223 0.069 0.000 2.079 394 L HA -0.219 4.127 4.340 0.011 0.000 0.210 394 L C 2.268 179.174 176.870 0.060 0.000 1.081 394 L CA 1.505 56.397 54.840 0.086 0.000 0.752 394 L CB -0.574 41.465 42.059 -0.033 0.000 0.896 394 L HN 0.337 nan 8.230 nan 0.000 0.433 395 T N -0.953 113.558 114.554 -0.071 0.000 2.735 395 T HA -0.128 4.229 4.350 0.011 0.000 0.256 395 T C 1.887 176.498 174.700 -0.148 0.000 1.042 395 T CA 0.839 62.780 62.100 -0.264 0.000 1.147 395 T CB -0.029 68.642 68.868 -0.328 0.000 0.865 395 T HN 0.230 nan 8.240 nan 0.000 0.421 396 K N 1.062 121.427 120.400 -0.059 0.000 2.044 396 K HA -0.126 4.200 4.320 0.011 0.000 0.210 396 K C 2.271 178.854 176.600 -0.029 0.000 1.049 396 K CA 1.519 57.791 56.287 -0.024 0.000 0.927 396 K CB -0.103 32.390 32.500 -0.013 0.000 0.713 396 K HN 0.465 nan 8.250 nan 0.000 0.443 397 E N -1.343 118.840 120.200 -0.028 0.000 2.415 397 E HA 0.015 4.372 4.350 0.011 0.000 0.197 397 E C 0.904 177.266 176.600 -0.396 0.000 1.007 397 E CA 0.463 56.739 56.400 -0.206 0.000 0.890 397 E CB 0.353 29.903 29.700 -0.250 0.000 0.891 397 E HN 0.235 nan 8.360 nan 0.000 0.496 398 F N -0.526 119.445 119.950 0.035 0.000 2.831 398 F HA 0.175 4.708 4.527 0.010 0.000 0.334 398 F C 0.522 176.445 175.800 0.206 0.000 1.071 398 F CA -0.171 57.909 58.000 0.133 0.000 1.172 398 F CB 0.976 39.994 39.000 0.030 0.000 1.054 398 F HN -0.302 nan 8.300 nan 0.000 0.572 399 S N 0.815 116.643 115.700 0.214 0.000 3.641 399 S HA -0.138 4.339 4.470 0.011 0.000 0.346 399 S C -0.180 174.582 174.600 0.270 0.000 1.074 399 S CA 0.173 58.483 58.200 0.183 0.000 1.026 399 S CB -2.153 61.250 63.200 0.339 0.000 0.908 399 S HN 0.054 nan 8.310 nan 0.000 0.479 400 V N 2.150 122.145 119.914 0.135 0.000 2.368 400 V HA 0.345 4.472 4.120 0.011 0.000 0.266 400 V C -0.016 176.046 176.094 -0.053 0.000 1.045 400 V CA -0.270 62.117 62.300 0.143 0.000 0.899 400 V CB 0.201 32.086 31.823 0.104 0.000 1.006 400 V HN 0.425 nan 8.190 nan 0.000 0.470 401 Y N 6.648 127.027 120.300 0.133 0.000 2.341 401 Y HA 0.744 5.301 4.550 0.012 0.000 0.340 401 Y C 0.395 176.320 175.900 0.041 0.000 0.997 401 Y CA -0.498 57.663 58.100 0.102 0.000 1.149 401 Y CB 1.396 39.945 38.460 0.148 0.000 1.171 401 Y HN 0.726 nan 8.280 nan 0.000 0.494 402 M N 0.015 119.692 119.600 0.129 0.000 2.773 402 M HA 0.596 5.082 4.480 0.011 0.000 0.270 402 M C -0.906 175.433 176.300 0.065 0.000 1.238 402 M CA -1.118 54.235 55.300 0.088 0.000 0.832 402 M CB 1.834 34.464 32.600 0.049 0.000 1.672 402 M HN 0.401 nan 8.290 nan 0.000 0.480 403 T N -1.461 113.122 114.554 0.048 0.000 2.882 403 T HA 0.415 4.772 4.350 0.011 0.000 0.287 403 T C 0.656 175.343 174.700 -0.022 0.000 1.014 403 T CA -0.809 61.304 62.100 0.023 0.000 1.049 403 T CB 0.986 69.869 68.868 0.026 0.000 1.001 403 T HN 0.715 nan 8.240 nan 0.000 0.525 404 K N 0.876 121.262 120.400 -0.023 0.000 2.439 404 K HA -0.064 4.263 4.320 0.011 0.000 0.197 404 K C 1.467 178.011 176.600 -0.094 0.000 1.041 404 K CA 0.936 57.196 56.287 -0.045 0.000 0.970 404 K CB -0.317 32.169 32.500 -0.023 0.000 0.773 404 K HN 0.834 nan 8.250 nan 0.000 0.479 405 D N -0.209 120.116 120.400 -0.124 0.000 2.363 405 D HA -0.040 4.607 4.640 0.011 0.000 0.226 405 D C 1.124 177.087 176.300 -0.562 0.000 1.020 405 D CA 0.893 54.741 54.000 -0.254 0.000 0.892 405 D CB -0.085 40.639 40.800 -0.127 0.000 0.900 405 D HN 0.231 nan 8.370 nan 0.000 0.531 406 G N 0.340 108.924 108.800 -0.359 0.000 2.157 406 G HA2 -0.311 3.655 3.960 0.011 0.000 0.239 406 G HA3 -0.311 3.655 3.960 0.011 0.000 0.239 406 G C 0.208 174.932 174.900 -0.293 0.000 0.982 406 G CA -0.016 44.878 45.100 -0.343 0.000 0.650 406 G HN 0.582 nan 8.290 nan 0.000 0.527 407 R N 0.821 121.190 120.500 -0.219 0.000 2.389 407 R HA 0.584 4.931 4.340 0.011 0.000 0.295 407 R C 0.728 177.109 176.300 0.134 0.000 1.075 407 R CA -0.198 55.950 56.100 0.080 0.000 1.005 407 R CB 0.147 30.570 30.300 0.205 0.000 0.987 407 R HN 0.664 nan 8.270 nan 0.000 0.452 408 I N 0.121 120.815 120.570 0.206 0.000 2.603 408 I HA 0.365 4.541 4.170 0.011 0.000 0.300 408 I C -0.409 175.875 176.117 0.278 0.000 1.017 408 I CA -0.758 60.651 61.300 0.181 0.000 1.098 408 I CB 2.236 40.296 38.000 0.100 0.000 1.279 408 I HN 0.423 nan 8.210 nan 0.000 0.437 409 S N 4.037 119.874 115.700 0.229 0.000 2.399 409 S HA 0.265 4.741 4.470 0.011 0.000 0.301 409 S C 0.953 175.557 174.600 0.007 0.000 1.093 409 S CA -0.687 57.593 58.200 0.134 0.000 1.077 409 S CB 0.845 64.130 63.200 0.142 0.000 0.980 409 S HN 0.563 nan 8.310 nan 0.000 0.494 410 V N 5.543 125.440 119.914 -0.029 0.000 2.688 410 V HA -0.182 3.944 4.120 0.011 0.000 0.256 410 V C 2.687 178.747 176.094 -0.057 0.000 1.084 410 V CA 2.041 64.324 62.300 -0.029 0.000 1.103 410 V CB -1.489 30.320 31.823 -0.024 0.000 0.688 410 V HN 0.952 nan 8.190 nan 0.000 0.480 411 A N 0.628 123.400 122.820 -0.080 0.000 2.070 411 A HA -0.004 4.323 4.320 0.011 0.000 0.220 411 A C 2.203 179.697 177.584 -0.151 0.000 1.159 411 A CA 1.517 53.480 52.037 -0.123 0.000 0.656 411 A CB -0.619 18.323 19.000 -0.097 0.000 0.800 411 A HN 0.566 nan 8.150 nan 0.000 0.453 412 G N -1.102 107.636 108.800 -0.102 0.000 3.042 412 G HA2 0.377 4.344 3.960 0.011 0.000 0.212 412 G HA3 0.377 4.344 3.960 0.011 0.000 0.212 412 G C 0.149 175.007 174.900 -0.070 0.000 1.166 412 G CA 0.247 45.284 45.100 -0.104 0.000 0.767 412 G HN 0.221 nan 8.290 nan 0.000 0.546 413 V N 1.555 121.431 119.914 -0.062 0.000 2.427 413 V HA 0.620 4.746 4.120 0.011 0.000 0.286 413 V C 0.448 176.511 176.094 -0.052 0.000 1.034 413 V CA -0.325 61.952 62.300 -0.038 0.000 0.893 413 V CB 1.204 33.008 31.823 -0.032 0.000 0.982 413 V HN 0.343 nan 8.190 nan 0.000 0.452 414 T N -0.127 114.407 114.554 -0.033 0.000 2.887 414 T HA 0.347 4.704 4.350 0.011 0.000 0.292 414 T C 1.013 175.700 174.700 -0.021 0.000 1.087 414 T CA 0.067 62.144 62.100 -0.038 0.000 1.009 414 T CB 1.701 70.547 68.868 -0.036 0.000 1.203 414 T HN 0.616 nan 8.240 nan 0.000 0.518 415 S N -0.391 115.296 115.700 -0.022 0.000 2.453 415 S HA 0.094 4.571 4.470 0.011 0.000 0.231 415 S C 2.126 176.723 174.600 -0.004 0.000 1.005 415 S CA 0.783 58.975 58.200 -0.014 0.000 0.949 415 S CB -1.011 62.179 63.200 -0.017 0.000 0.774 415 S HN 1.086 nan 8.310 nan 0.000 0.510 416 G N 2.732 111.530 108.800 -0.004 0.000 2.464 416 G HA2 -0.112 3.854 3.960 0.011 0.000 0.217 416 G HA3 -0.112 3.854 3.960 0.011 0.000 0.217 416 G C 1.286 176.196 174.900 0.017 0.000 1.138 416 G CA 0.674 45.776 45.100 0.003 0.000 0.793 416 G HN 0.753 nan 8.290 nan 0.000 0.539 417 N N -0.312 118.403 118.700 0.025 0.000 2.220 417 N HA 0.067 4.813 4.740 0.011 0.000 0.195 417 N C 1.517 177.089 175.510 0.104 0.000 1.123 417 N CA 0.464 53.553 53.050 0.066 0.000 0.874 417 N CB 0.224 38.745 38.487 0.056 0.000 0.995 417 N HN 0.070 nan 8.380 nan 0.000 0.498 418 V N 0.370 120.314 119.914 0.051 0.000 2.515 418 V HA 0.066 4.193 4.120 0.011 0.000 0.250 418 V C 1.990 178.101 176.094 0.029 0.000 1.058 418 V CA 2.089 64.405 62.300 0.026 0.000 1.064 418 V CB -0.957 30.860 31.823 -0.010 0.000 0.675 418 V HN 0.415 nan 8.190 nan 0.000 0.461 419 G N -1.428 107.402 108.800 0.049 0.000 2.418 419 G HA2 -0.348 3.619 3.960 0.011 0.000 0.217 419 G HA3 -0.348 3.619 3.960 0.011 0.000 0.217 419 G C 1.523 176.484 174.900 0.101 0.000 1.158 419 G CA 1.215 46.345 45.100 0.049 0.000 0.771 419 G HN 0.644 nan 8.290 nan 0.000 0.545 420 Y N 0.650 120.966 120.300 0.026 0.000 2.181 420 Y HA -0.059 4.498 4.550 0.012 0.000 0.288 420 Y C 2.478 178.400 175.900 0.037 0.000 1.146 420 Y CA 1.498 59.641 58.100 0.071 0.000 1.164 420 Y CB -0.269 38.240 38.460 0.082 0.000 0.982 420 Y HN 0.136 nan 8.280 nan 0.000 0.515 421 L N 0.953 122.236 121.223 0.099 0.000 1.989 421 L HA -0.161 4.185 4.340 0.011 0.000 0.211 421 L C 2.491 179.234 176.870 -0.212 0.000 1.071 421 L CA 2.312 57.110 54.840 -0.069 0.000 0.749 421 L CB -1.509 40.542 42.059 -0.013 0.000 0.890 421 L HN 0.292 nan 8.230 nan 0.000 0.431 422 A N -1.396 121.330 122.820 -0.157 0.000 1.908 422 A HA -0.336 3.991 4.320 0.011 0.000 0.218 422 A C 2.311 179.780 177.584 -0.190 0.000 1.181 422 A CA 1.970 53.882 52.037 -0.209 0.000 0.627 422 A CB -1.158 17.748 19.000 -0.158 0.000 0.818 422 A HN 0.768 nan 8.150 nan 0.000 0.445 423 H N -0.043 118.894 119.070 -0.222 0.000 2.352 423 H HA 0.011 4.575 4.556 0.013 0.000 0.299 423 H C 2.139 177.250 175.328 -0.360 0.000 1.097 423 H CA 2.077 58.007 56.048 -0.196 0.000 1.311 423 H CB -0.294 29.377 29.762 -0.152 0.000 1.377 423 H HN 0.386 nan 8.280 nan 0.000 0.504 424 A N 0.422 122.776 122.820 -0.777 0.000 1.898 424 A HA -0.054 4.273 4.320 0.011 0.000 0.216 424 A C 2.605 179.650 177.584 -0.898 0.000 1.181 424 A CA 1.462 52.643 52.037 -1.427 0.000 0.620 424 A CB -0.773 17.247 19.000 -1.633 0.000 0.819 424 A HN 0.495 nan 8.150 nan 0.000 0.442 425 I N -1.147 119.095 120.570 -0.547 0.000 2.226 425 I HA -0.282 3.894 4.170 0.011 0.000 0.245 425 I C 2.515 178.495 176.117 -0.227 0.000 1.100 425 I CA 1.817 62.904 61.300 -0.355 0.000 1.374 425 I CB -0.391 37.382 38.000 -0.378 0.000 1.057 425 I HN 0.577 nan 8.210 nan 0.000 0.413 426 H N 0.886 119.765 119.070 -0.318 0.000 2.319 426 H HA -0.194 4.369 4.556 0.011 0.000 0.299 426 H C 2.206 177.445 175.328 -0.148 0.000 1.092 426 H CA 1.697 57.651 56.048 -0.157 0.000 1.302 426 H CB -0.000 29.674 29.762 -0.147 0.000 1.373 426 H HN 0.189 nan 8.280 nan 0.000 0.497 427 Q N 0.023 119.547 119.800 -0.461 0.000 2.181 427 Q HA -0.087 4.260 4.340 0.011 0.000 0.205 427 Q C 2.442 178.309 176.000 -0.222 0.000 0.980 427 Q CA 1.589 57.160 55.803 -0.387 0.000 0.862 427 Q CB -0.394 28.177 28.738 -0.279 0.000 0.905 427 Q HN 0.635 nan 8.270 nan 0.000 0.429 428 V N -2.186 117.610 119.914 -0.197 0.000 3.608 428 V HA 0.098 4.225 4.120 0.011 0.000 0.269 428 V C 1.534 177.611 176.094 -0.029 0.000 1.245 428 V CA 1.413 63.665 62.300 -0.079 0.000 1.138 428 V CB -0.081 31.702 31.823 -0.066 0.000 0.841 428 V HN 0.334 nan 8.190 nan 0.000 0.451 429 T N -2.204 112.348 114.554 -0.003 0.000 2.975 429 T HA 0.243 4.600 4.350 0.011 0.000 0.261 429 T C 0.929 175.778 174.700 0.248 0.000 0.984 429 T CA 0.230 62.403 62.100 0.122 0.000 0.911 429 T CB 0.039 69.047 68.868 0.233 0.000 1.127 429 T HN 0.764 nan 8.240 nan 0.000 0.514 430 K N 0.000 120.417 120.400 0.028 0.000 2.780 430 K HA 0.000 4.327 4.320 0.011 0.000 0.191 430 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 430 K CB 0.000 32.273 32.500 -0.378 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543