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 3hlm_1_D DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAX DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.433 174.600 -0.278 0.000 1.055 30 S CA 0.000 58.067 58.200 -0.221 0.000 1.107 30 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 31 S N -0.608 114.897 115.700 -0.326 0.000 2.543 31 S HA 0.548 5.017 4.470 -0.003 0.000 0.274 31 S C -0.432 173.947 174.600 -0.369 0.000 1.149 31 S CA -0.609 57.382 58.200 -0.348 0.000 0.866 31 S CB 0.186 63.308 63.200 -0.130 0.000 1.111 31 S HN 0.391 nan 8.310 nan 0.000 0.457 32 W N 1.907 122.984 121.300 -0.371 0.000 2.392 32 W HA 0.097 4.755 4.660 -0.004 0.000 0.279 32 W C 0.813 176.978 176.519 -0.589 0.000 1.225 32 W CA 0.286 57.186 57.345 -0.742 0.000 1.233 32 W CB 0.021 28.614 29.460 -1.446 0.000 1.122 32 W HN 0.742 nan 8.180 nan 0.000 0.561 33 W N -1.312 120.126 121.300 0.231 0.000 2.407 33 W HA 0.204 4.864 4.660 -0.000 0.000 0.370 33 W C 1.439 178.010 176.519 0.086 0.000 0.928 33 W CA -0.299 57.145 57.345 0.164 0.000 2.005 33 W CB -0.372 29.171 29.460 0.138 0.000 1.171 33 W HN -0.405 nan 8.180 nan 0.000 0.572 34 T N -0.469 114.204 114.554 0.198 0.000 2.822 34 T HA -0.233 4.116 4.350 -0.003 0.000 0.270 34 T C 1.077 175.727 174.700 -0.083 0.000 1.064 34 T CA 1.412 63.521 62.100 0.017 0.000 1.131 34 T CB -0.241 68.576 68.868 -0.085 0.000 0.858 34 T HN 0.313 nan 8.240 nan 0.000 0.483 35 H N -0.451 118.708 119.070 0.148 0.000 2.652 35 H HA 0.309 4.863 4.556 -0.003 0.000 0.274 35 H C 0.226 175.629 175.328 0.126 0.000 1.021 35 H CA -0.184 55.933 56.048 0.115 0.000 1.187 35 H CB 0.371 30.191 29.762 0.096 0.000 1.505 35 H HN 0.172 nan 8.280 nan 0.000 0.530 36 V N 3.310 123.371 119.914 0.245 0.000 2.450 36 V HA -0.046 4.072 4.120 -0.003 0.000 0.281 36 V C 0.822 176.968 176.094 0.086 0.000 1.019 36 V CA 0.283 62.675 62.300 0.154 0.000 1.062 36 V CB 0.738 32.634 31.823 0.122 0.000 0.979 36 V HN 0.236 nan 8.190 nan 0.000 0.477 37 E N 3.244 123.482 120.200 0.063 0.000 2.314 37 E HA 0.315 4.664 4.350 -0.003 0.000 0.262 37 E C -0.163 176.446 176.600 0.016 0.000 1.093 37 E CA -0.969 55.453 56.400 0.038 0.000 0.908 37 E CB 1.236 30.959 29.700 0.038 0.000 1.091 37 E HN 0.542 nan 8.360 nan 0.000 0.425 38 M N 1.389 120.995 119.600 0.009 0.000 2.239 38 M HA 0.135 4.613 4.480 -0.003 0.000 0.348 38 M C 0.291 176.589 176.300 -0.003 0.000 1.239 38 M CA 0.314 55.614 55.300 -0.000 0.000 1.114 38 M CB 0.689 33.289 32.600 0.001 0.000 1.641 38 M HN 0.509 nan 8.290 nan 0.000 0.453 39 G N 4.873 113.666 108.800 -0.012 0.000 2.634 39 G HA2 0.461 4.420 3.960 -0.003 0.000 0.255 39 G HA3 0.461 4.420 3.960 -0.003 0.000 0.255 39 G C -2.411 172.483 174.900 -0.010 0.000 1.205 39 G CA -1.128 43.964 45.100 -0.014 0.000 0.884 39 G HN 0.616 nan 8.290 nan 0.000 0.549 40 P HA 0.205 nan 4.420 nan 0.000 0.268 40 P C -2.136 175.158 177.300 -0.009 0.000 1.208 40 P CA -0.605 62.489 63.100 -0.009 0.000 0.777 40 P CB -0.116 31.576 31.700 -0.013 0.000 0.875 41 P HA 0.126 nan 4.420 nan 0.000 0.275 41 P C -0.509 176.789 177.300 -0.002 0.000 1.228 41 P CA -0.057 63.042 63.100 -0.001 0.000 0.786 41 P CB 0.485 32.188 31.700 0.005 0.000 0.927 42 D N 2.802 123.200 120.400 -0.002 0.000 2.348 42 D HA 0.051 4.689 4.640 -0.003 0.000 0.253 42 D C -1.335 174.969 176.300 0.006 0.000 1.161 42 D CA -1.574 52.423 54.000 -0.003 0.000 0.876 42 D CB 1.204 42.002 40.800 -0.004 0.000 1.160 42 D HN 0.175 nan 8.370 nan 0.000 0.459 43 P HA -0.049 nan 4.420 nan 0.000 0.217 43 P C 1.926 179.240 177.300 0.023 0.000 1.154 43 P CA 0.567 63.675 63.100 0.014 0.000 0.841 43 P CB 0.562 32.267 31.700 0.007 0.000 0.788 44 I N -0.761 119.820 120.570 0.018 0.000 2.142 44 I HA -0.224 3.944 4.170 -0.003 0.000 0.240 44 I C 2.579 178.711 176.117 0.026 0.000 1.078 44 I CA 1.112 62.427 61.300 0.026 0.000 1.343 44 I CB -0.900 37.116 38.000 0.026 0.000 1.046 44 I HN -0.097 nan 8.210 nan 0.000 0.405 45 L N 1.409 122.644 121.223 0.019 0.000 2.013 45 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 45 L C 2.381 179.264 176.870 0.021 0.000 1.073 45 L CA 2.334 57.184 54.840 0.018 0.000 0.753 45 L CB -0.978 41.088 42.059 0.012 0.000 0.890 45 L HN 0.214 nan 8.230 nan 0.000 0.432 46 G N -1.896 106.920 108.800 0.025 0.000 2.448 46 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.218 46 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.218 46 G C 1.532 176.460 174.900 0.047 0.000 1.135 46 G CA 0.791 45.910 45.100 0.032 0.000 0.784 46 G HN 0.313 nan 8.290 nan 0.000 0.543 47 V N 0.991 120.939 119.914 0.057 0.000 2.270 47 V HA -0.152 3.966 4.120 -0.003 0.000 0.245 47 V C 3.166 179.283 176.094 0.038 0.000 1.043 47 V CA 2.382 64.737 62.300 0.091 0.000 1.014 47 V CB -0.714 31.173 31.823 0.108 0.000 0.645 47 V HN 0.384 nan 8.190 nan 0.000 0.447 48 T N -0.498 114.066 114.554 0.016 0.000 2.803 48 T HA -0.237 4.112 4.350 -0.003 0.000 0.269 48 T C 1.721 176.444 174.700 0.038 0.000 1.052 48 T CA 1.684 63.782 62.100 -0.003 0.000 1.136 48 T CB -0.256 68.605 68.868 -0.011 0.000 0.864 48 T HN 0.572 nan 8.240 nan 0.000 0.467 49 E N 0.649 120.862 120.200 0.022 0.000 2.204 49 E HA 0.026 4.374 4.350 -0.003 0.000 0.194 49 E C 2.484 179.075 176.600 -0.015 0.000 0.989 49 E CA 0.721 57.130 56.400 0.014 0.000 0.824 49 E CB -0.135 29.575 29.700 0.016 0.000 0.756 49 E HN 0.507 nan 8.360 nan 0.000 0.477 50 A N 1.047 123.850 122.820 -0.029 0.000 1.872 50 A HA -0.161 4.157 4.320 -0.003 0.000 0.214 50 A C 1.933 179.314 177.584 -0.339 0.000 1.187 50 A CA 0.898 52.901 52.037 -0.057 0.000 0.614 50 A CB -0.735 18.340 19.000 0.125 0.000 0.826 50 A HN 0.365 nan 8.150 nan 0.000 0.442 51 F N 1.083 120.497 119.950 -0.893 0.000 2.027 51 F HA -0.278 4.247 4.527 -0.003 0.000 0.297 51 F C 2.149 177.701 175.800 -0.412 0.000 1.129 51 F CA 2.527 59.892 58.000 -1.059 0.000 1.195 51 F CB -0.375 38.209 39.000 -0.694 0.000 0.960 51 F HN 0.123 nan 8.300 nan 0.000 0.485 52 K N -0.228 120.012 120.400 -0.266 0.000 2.127 52 K HA -0.262 4.056 4.320 -0.003 0.000 0.208 52 K C 2.221 178.690 176.600 -0.219 0.000 1.047 52 K CA 2.010 58.143 56.287 -0.256 0.000 0.927 52 K CB -0.292 32.181 32.500 -0.046 0.000 0.716 52 K HN 0.253 nan 8.250 nan 0.000 0.450 53 R N 0.929 121.337 120.500 -0.153 0.000 2.189 53 R HA -0.044 4.294 4.340 -0.003 0.000 0.218 53 R C 0.439 176.689 176.300 -0.084 0.000 1.074 53 R CA 0.495 56.544 56.100 -0.085 0.000 0.991 53 R CB -0.152 30.131 30.300 -0.029 0.000 0.883 53 R HN 0.148 nan 8.270 nan 0.000 0.457 54 D N -1.470 118.853 120.400 -0.128 0.000 2.423 54 D HA -0.055 4.583 4.640 -0.003 0.000 0.238 54 D C 0.493 176.751 176.300 -0.071 0.000 1.142 54 D CA 0.780 54.759 54.000 -0.035 0.000 0.884 54 D CB 1.376 42.236 40.800 0.100 0.000 1.199 54 D HN -0.118 nan 8.370 nan 0.000 0.438 55 T N 1.947 116.490 114.554 -0.017 0.000 3.054 55 T HA 0.053 4.402 4.350 -0.003 0.000 0.255 55 T C 0.770 175.454 174.700 -0.027 0.000 1.035 55 T CA -0.363 61.719 62.100 -0.030 0.000 0.941 55 T CB -0.189 68.671 68.868 -0.014 0.000 1.026 55 T HN 0.281 nan 8.240 nan 0.000 0.533 56 N N 0.984 119.676 118.700 -0.012 0.000 2.290 56 N HA 0.096 4.834 4.740 -0.003 0.000 0.269 56 N C 0.868 176.351 175.510 -0.044 0.000 1.295 56 N CA 0.634 53.676 53.050 -0.013 0.000 0.932 56 N CB 0.985 39.490 38.487 0.031 0.000 1.128 56 N HN 0.288 nan 8.380 nan 0.000 0.532 57 S N -1.185 114.484 115.700 -0.053 0.000 2.847 57 S HA 0.307 4.775 4.470 -0.003 0.000 0.254 57 S C 0.491 175.041 174.600 -0.084 0.000 1.039 57 S CA -0.505 57.657 58.200 -0.063 0.000 1.113 57 S CB 0.431 63.594 63.200 -0.062 0.000 1.092 57 S HN 0.401 nan 8.310 nan 0.000 0.620 58 K N 2.206 122.544 120.400 -0.104 0.000 2.367 58 K HA 0.177 4.496 4.320 -0.003 0.000 0.195 58 K C 0.516 177.134 176.600 0.030 0.000 1.060 58 K CA 0.122 56.269 56.287 -0.233 0.000 1.022 58 K CB 0.243 32.420 32.500 -0.537 0.000 0.894 58 K HN 0.720 nan 8.250 nan 0.000 0.540 59 K N 1.122 121.610 120.400 0.146 0.000 2.485 59 K HA 0.098 4.416 4.320 -0.003 0.000 0.277 59 K C -0.279 176.604 176.600 0.473 0.000 0.990 59 K CA 0.500 56.993 56.287 0.343 0.000 0.994 59 K CB 0.436 33.105 32.500 0.282 0.000 0.906 59 K HN -0.152 nan 8.250 nan 0.000 0.488 60 M N 2.415 122.362 119.600 0.578 0.000 2.393 60 M HA 0.171 4.649 4.480 -0.003 0.000 0.316 60 M C -0.676 175.820 176.300 0.327 0.000 1.087 60 M CA -0.900 54.663 55.300 0.439 0.000 0.937 60 M CB 2.075 34.848 32.600 0.289 0.000 1.668 60 M HN 0.610 nan 8.290 nan 0.000 0.438 61 N N 3.498 122.102 118.700 -0.160 0.000 2.558 61 N HA 0.299 5.037 4.740 -0.003 0.000 0.233 61 N C -0.519 174.878 175.510 -0.188 0.000 1.038 61 N CA -0.023 52.704 53.050 -0.538 0.000 0.934 61 N CB 0.575 38.281 38.487 -1.303 0.000 1.175 61 N HN 0.738 nan 8.380 nan 0.000 0.512 62 L N 1.674 122.876 121.223 -0.035 0.000 2.791 62 L HA 0.329 4.667 4.340 -0.003 0.000 0.239 62 L C 1.317 178.214 176.870 0.046 0.000 1.203 62 L CA -0.019 54.827 54.840 0.010 0.000 1.002 62 L CB 0.489 42.570 42.059 0.036 0.000 1.295 62 L HN 0.489 nan 8.230 nan 0.000 0.504 63 G N -0.279 108.528 108.800 0.013 0.000 3.651 63 G HA2 0.225 4.184 3.960 -0.003 0.000 0.279 63 G HA3 0.225 4.184 3.960 -0.003 0.000 0.279 63 G C 0.204 175.145 174.900 0.070 0.000 1.024 63 G CA -0.018 45.119 45.100 0.062 0.000 0.813 63 G HN 0.019 nan 8.290 nan 0.000 0.518 64 V N 1.249 121.186 119.914 0.038 0.000 2.508 64 V HA 0.386 4.504 4.120 -0.003 0.000 0.281 64 V C 1.611 177.788 176.094 0.137 0.000 1.041 64 V CA 0.763 63.073 62.300 0.017 0.000 1.016 64 V CB 1.510 33.293 31.823 -0.067 0.000 0.984 64 V HN 0.245 nan 8.190 nan 0.000 0.478 65 G N 3.612 112.499 108.800 0.144 0.000 2.985 65 G HA2 0.402 4.361 3.960 -0.003 0.000 0.209 65 G HA3 0.402 4.361 3.960 -0.003 0.000 0.209 65 G C 0.405 175.388 174.900 0.138 0.000 1.165 65 G CA 0.727 46.001 45.100 0.290 0.000 0.776 65 G HN 0.921 nan 8.290 nan 0.000 0.541 66 A N -0.610 122.185 122.820 -0.042 0.000 2.414 66 A HA 0.594 4.912 4.320 -0.003 0.000 0.306 66 A C -0.868 176.722 177.584 0.010 0.000 1.054 66 A CA -0.943 50.991 52.037 -0.172 0.000 0.724 66 A CB 1.017 19.581 19.000 -0.727 0.000 1.267 66 A HN 0.260 nan 8.150 nan 0.000 0.418 67 Y N 2.605 122.978 120.300 0.122 0.000 2.987 67 Y HA 0.102 4.651 4.550 -0.003 0.000 0.339 67 Y C 0.614 176.611 175.900 0.162 0.000 1.272 67 Y CA 1.343 59.581 58.100 0.230 0.000 1.562 67 Y CB 0.380 39.132 38.460 0.487 0.000 1.253 67 Y HN 0.655 nan 8.280 nan 0.000 0.604 68 R N 3.964 124.185 120.500 -0.466 0.000 2.888 68 R HA 0.259 4.597 4.340 -0.003 0.000 0.266 68 R C -0.909 174.992 176.300 -0.664 0.000 1.020 68 R CA -0.871 55.032 56.100 -0.329 0.000 0.963 68 R CB 1.340 31.537 30.300 -0.171 0.000 1.197 68 R HN 0.783 nan 8.270 nan 0.000 0.481 69 D N -1.107 119.140 120.400 -0.255 0.000 2.466 69 D HA 0.009 4.647 4.640 -0.003 0.000 0.262 69 D C 0.340 176.539 176.300 -0.169 0.000 1.177 69 D CA -0.493 53.375 54.000 -0.220 0.000 1.035 69 D CB 0.477 41.218 40.800 -0.098 0.000 1.105 69 D HN 0.319 nan 8.370 nan 0.000 0.551 70 D N -1.286 119.042 120.400 -0.120 0.000 2.403 70 D HA -0.092 4.546 4.640 -0.003 0.000 0.227 70 D C 0.250 176.525 176.300 -0.042 0.000 0.995 70 D CA 0.575 54.529 54.000 -0.077 0.000 0.928 70 D CB -0.139 40.627 40.800 -0.056 0.000 0.887 70 D HN 0.402 nan 8.370 nan 0.000 0.529 71 N N -1.113 117.567 118.700 -0.034 0.000 2.205 71 N HA 0.111 4.850 4.740 -0.003 0.000 0.201 71 N C 0.702 176.212 175.510 0.001 0.000 1.128 71 N CA 0.173 53.220 53.050 -0.005 0.000 0.867 71 N CB 0.923 39.416 38.487 0.010 0.000 0.996 71 N HN 0.025 nan 8.380 nan 0.000 0.503 72 G N 1.696 110.479 108.800 -0.028 0.000 2.246 72 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.273 72 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.273 72 G C -0.322 174.580 174.900 0.004 0.000 1.055 72 G CA 0.304 45.387 45.100 -0.027 0.000 0.851 72 G HN 0.066 nan 8.290 nan 0.000 0.500 73 K N -0.117 120.294 120.400 0.019 0.000 2.118 73 K HA 0.551 4.869 4.320 -0.003 0.000 0.254 73 K C -2.397 174.269 176.600 0.109 0.000 0.961 73 K CA -2.458 53.869 56.287 0.067 0.000 0.876 73 K CB 1.188 33.741 32.500 0.088 0.000 1.077 73 K HN 0.013 nan 8.250 nan 0.000 0.440 74 P HA 0.015 nan 4.420 nan 0.000 0.268 74 P C -0.992 176.487 177.300 0.299 0.000 1.205 74 P CA 0.045 63.254 63.100 0.182 0.000 0.771 74 P CB 0.164 31.938 31.700 0.124 0.000 0.858 75 Y N 3.758 124.207 120.300 0.248 0.000 2.526 75 Y HA 0.356 4.905 4.550 -0.003 0.000 0.328 75 Y C -1.066 174.969 175.900 0.225 0.000 0.995 75 Y CA -1.291 56.962 58.100 0.256 0.000 1.304 75 Y CB 0.617 39.312 38.460 0.392 0.000 1.096 75 Y HN 0.022 nan 8.280 nan 0.000 0.499 76 V N 7.204 127.024 119.914 -0.157 0.000 2.415 76 V HA 0.086 4.204 4.120 -0.003 0.000 0.267 76 V C 0.267 176.049 176.094 -0.520 0.000 1.042 76 V CA -0.627 61.517 62.300 -0.259 0.000 1.000 76 V CB -0.447 31.328 31.823 -0.079 0.000 1.015 76 V HN 0.552 nan 8.190 nan 0.000 0.478 77 L N 8.532 129.408 121.223 -0.579 0.000 2.554 77 L HA 0.060 4.399 4.340 -0.003 0.000 0.293 77 L C -1.146 175.645 176.870 -0.131 0.000 1.252 77 L CA -0.322 54.288 54.840 -0.383 0.000 0.862 77 L CB -0.254 41.733 42.059 -0.121 0.000 1.113 77 L HN 0.399 nan 8.230 nan 0.000 0.510 78 P HA -0.040 nan 4.420 nan 0.000 0.224 78 P C 1.487 178.804 177.300 0.028 0.000 1.157 78 P CA 0.951 64.065 63.100 0.023 0.000 0.799 78 P CB 0.123 31.862 31.700 0.066 0.000 0.809 79 S N -0.189 115.545 115.700 0.056 0.000 2.372 79 S HA -0.193 4.275 4.470 -0.003 0.000 0.227 79 S C 1.997 176.599 174.600 0.004 0.000 1.044 79 S CA 1.862 60.098 58.200 0.059 0.000 1.050 79 S CB -2.005 61.280 63.200 0.141 0.000 0.901 79 S HN -0.043 nan 8.310 nan 0.000 0.447 80 V N 2.676 122.578 119.914 -0.020 0.000 2.233 80 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 80 V C 3.045 179.113 176.094 -0.043 0.000 1.050 80 V CA 2.074 64.340 62.300 -0.057 0.000 1.010 80 V CB -0.812 30.966 31.823 -0.074 0.000 0.637 80 V HN 0.402 nan 8.190 nan 0.000 0.444 81 R N -0.020 120.462 120.500 -0.031 0.000 2.117 81 R HA -0.198 4.140 4.340 -0.003 0.000 0.243 81 R C 2.250 178.542 176.300 -0.012 0.000 1.143 81 R CA 1.735 57.824 56.100 -0.018 0.000 0.968 81 R CB -0.622 29.674 30.300 -0.006 0.000 0.863 81 R HN 0.549 nan 8.270 nan 0.000 0.444 82 K N 0.106 120.503 120.400 -0.006 0.000 1.965 82 K HA -0.097 4.222 4.320 -0.003 0.000 0.214 82 K C 2.073 178.665 176.600 -0.014 0.000 1.046 82 K CA 1.498 57.784 56.287 -0.002 0.000 0.944 82 K CB -0.294 32.211 32.500 0.010 0.000 0.726 82 K HN 0.098 nan 8.250 nan 0.000 0.441 83 A N 1.397 124.202 122.820 -0.024 0.000 1.923 83 A HA -0.350 3.968 4.320 -0.003 0.000 0.222 83 A C 2.005 179.565 177.584 -0.041 0.000 1.258 83 A CA 2.424 54.437 52.037 -0.040 0.000 0.670 83 A CB -0.971 17.990 19.000 -0.065 0.000 0.834 83 A HN 0.588 nan 8.150 nan 0.000 0.470 84 E N -1.096 119.080 120.200 -0.041 0.000 2.118 84 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 84 E C 2.284 178.868 176.600 -0.028 0.000 0.992 84 E CA 1.005 57.382 56.400 -0.038 0.000 0.804 84 E CB -0.225 29.454 29.700 -0.035 0.000 0.741 84 E HN 0.675 nan 8.360 nan 0.000 0.458 85 A N 0.675 123.482 122.820 -0.020 0.000 1.903 85 A HA -0.153 4.166 4.320 -0.003 0.000 0.213 85 A C 1.970 179.545 177.584 -0.015 0.000 1.185 85 A CA 0.688 52.716 52.037 -0.015 0.000 0.628 85 A CB -0.260 18.735 19.000 -0.008 0.000 0.830 85 A HN 0.149 nan 8.150 nan 0.000 0.446 86 Q N -0.425 119.366 119.800 -0.016 0.000 2.082 86 Q HA -0.257 4.081 4.340 -0.003 0.000 0.211 86 Q C 2.033 178.021 176.000 -0.020 0.000 1.002 86 Q CA 2.021 57.814 55.803 -0.016 0.000 0.868 86 Q CB -0.455 28.272 28.738 -0.018 0.000 0.931 86 Q HN 0.707 nan 8.270 nan 0.000 0.414 87 I N 0.368 120.922 120.570 -0.027 0.000 2.179 87 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 87 I C 2.345 178.446 176.117 -0.027 0.000 1.088 87 I CA 1.287 62.569 61.300 -0.031 0.000 1.357 87 I CB -0.276 37.699 38.000 -0.042 0.000 1.051 87 I HN 0.175 nan 8.210 nan 0.000 0.409 88 A N 0.179 122.985 122.820 -0.024 0.000 1.968 88 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 88 A C 2.501 180.075 177.584 -0.017 0.000 1.169 88 A CA 1.367 53.391 52.037 -0.021 0.000 0.638 88 A CB -0.841 18.148 19.000 -0.019 0.000 0.812 88 A HN 0.414 nan 8.150 nan 0.000 0.446 89 A N 0.704 123.515 122.820 -0.015 0.000 1.869 89 A HA -0.283 4.036 4.320 -0.003 0.000 0.218 89 A C 2.043 179.619 177.584 -0.013 0.000 1.203 89 A CA 2.144 54.174 52.037 -0.012 0.000 0.638 89 A CB -0.631 18.363 19.000 -0.010 0.000 0.831 89 A HN 0.555 nan 8.150 nan 0.000 0.450 90 K N -1.218 119.173 120.400 -0.015 0.000 2.360 90 K HA -0.117 4.201 4.320 -0.003 0.000 0.201 90 K C 0.748 177.339 176.600 -0.017 0.000 1.046 90 K CA 0.729 57.007 56.287 -0.015 0.000 0.945 90 K CB -0.274 32.215 32.500 -0.017 0.000 0.750 90 K HN 0.696 nan 8.250 nan 0.000 0.464 91 N N 0.373 119.062 118.700 -0.018 0.000 2.800 91 N HA -0.179 4.559 4.740 -0.003 0.000 0.250 91 N C -0.524 174.973 175.510 -0.021 0.000 1.078 91 N CA -0.164 52.875 53.050 -0.018 0.000 0.804 91 N CB -1.032 37.446 38.487 -0.015 0.000 1.135 91 N HN 0.108 nan 8.380 nan 0.000 0.565 92 L N 0.801 122.010 121.223 -0.023 0.000 2.489 92 L HA -0.071 4.268 4.340 -0.003 0.000 0.285 92 L C 1.158 178.010 176.870 -0.029 0.000 1.259 92 L CA 0.737 55.562 54.840 -0.025 0.000 0.828 92 L CB 0.051 42.093 42.059 -0.028 0.000 1.094 92 L HN 0.275 nan 8.230 nan 0.000 0.524 93 D N -0.177 120.205 120.400 -0.031 0.000 2.511 93 D HA 0.239 4.877 4.640 -0.003 0.000 0.276 93 D C -0.487 175.786 176.300 -0.046 0.000 1.220 93 D CA -0.567 53.411 54.000 -0.038 0.000 1.077 93 D CB 0.646 41.424 40.800 -0.037 0.000 1.126 93 D HN 0.318 nan 8.370 nan 0.000 0.583 94 K N -0.709 119.655 120.400 -0.060 0.000 2.896 94 K HA 0.169 4.487 4.320 -0.003 0.000 0.210 94 K C -0.474 176.058 176.600 -0.112 0.000 1.116 94 K CA -0.468 55.774 56.287 -0.075 0.000 1.050 94 K CB 0.619 33.074 32.500 -0.075 0.000 0.812 94 K HN 0.308 nan 8.250 nan 0.000 0.462 95 E N 0.390 120.534 120.200 -0.094 0.000 2.349 95 E HA 0.091 4.440 4.350 -0.003 0.000 0.262 95 E C -0.186 176.381 176.600 -0.054 0.000 1.088 95 E CA -0.384 55.944 56.400 -0.120 0.000 0.899 95 E CB 0.489 30.157 29.700 -0.053 0.000 1.044 95 E HN 0.035 nan 8.360 nan 0.000 0.420 96 Y N 0.480 120.775 120.300 -0.008 0.000 2.805 96 Y HA -0.079 4.469 4.550 -0.003 0.000 0.337 96 Y C 1.029 176.926 175.900 -0.005 0.000 1.252 96 Y CA 0.441 58.538 58.100 -0.004 0.000 1.515 96 Y CB -0.044 38.416 38.460 0.001 0.000 1.305 96 Y HN 0.253 nan 8.280 nan 0.000 0.600 97 L N 5.155 126.477 121.223 0.166 0.000 2.456 97 L HA 0.327 4.666 4.340 -0.003 0.000 0.257 97 L C -1.838 175.072 176.870 0.066 0.000 1.162 97 L CA -2.011 52.880 54.840 0.085 0.000 0.808 97 L CB 0.278 42.368 42.059 0.052 0.000 1.136 97 L HN 0.459 nan 8.230 nan 0.000 0.466 98 P HA 0.017 nan 4.420 nan 0.000 0.270 98 P C 0.990 178.295 177.300 0.009 0.000 1.221 98 P CA -0.062 63.048 63.100 0.017 0.000 0.788 98 P CB 0.474 32.185 31.700 0.019 0.000 0.904 99 I N 0.485 121.044 120.570 -0.019 0.000 2.185 99 I HA -0.246 3.922 4.170 -0.003 0.000 0.246 99 I C 2.134 178.253 176.117 0.003 0.000 1.088 99 I CA 2.288 63.566 61.300 -0.037 0.000 1.347 99 I CB -1.258 36.706 38.000 -0.061 0.000 1.041 99 I HN 0.511 nan 8.210 nan 0.000 0.415 100 G N -0.066 108.747 108.800 0.022 0.000 2.848 100 G HA2 0.327 4.285 3.960 -0.003 0.000 0.208 100 G HA3 0.327 4.285 3.960 -0.003 0.000 0.208 100 G C 0.962 175.915 174.900 0.089 0.000 1.152 100 G CA 0.568 45.703 45.100 0.058 0.000 0.789 100 G HN 0.688 nan 8.290 nan 0.000 0.531 101 G N -0.539 108.303 108.800 0.069 0.000 2.542 101 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.235 101 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.235 101 G C -0.456 174.484 174.900 0.065 0.000 1.286 101 G CA -0.190 44.944 45.100 0.057 0.000 0.904 101 G HN 0.792 nan 8.290 nan 0.000 0.577 102 L N 1.642 122.906 121.223 0.068 0.000 2.313 102 L HA 0.689 5.027 4.340 -0.003 0.000 0.282 102 L C 1.948 178.903 176.870 0.141 0.000 1.092 102 L CA 1.241 56.130 54.840 0.081 0.000 0.831 102 L CB 0.819 42.907 42.059 0.048 0.000 1.159 102 L HN 1.531 nan 8.230 nan 0.000 0.442 103 A N 4.246 127.117 122.820 0.085 0.000 1.902 103 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 103 A C 1.797 179.423 177.584 0.071 0.000 1.181 103 A CA 1.695 53.775 52.037 0.071 0.000 0.623 103 A CB -0.577 18.445 19.000 0.036 0.000 0.818 103 A HN 0.891 nan 8.150 nan 0.000 0.443 104 E N -1.034 119.205 120.200 0.065 0.000 2.058 104 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 104 E C 1.918 178.549 176.600 0.051 0.000 0.997 104 E CA 1.536 57.963 56.400 0.045 0.000 0.801 104 E CB -0.656 29.064 29.700 0.034 0.000 0.746 104 E HN 0.702 nan 8.360 nan 0.000 0.450 105 F N 1.860 121.775 119.950 -0.058 0.000 2.186 105 F HA -0.127 4.398 4.527 -0.003 0.000 0.299 105 F C 2.099 177.870 175.800 -0.048 0.000 1.090 105 F CA 1.213 59.160 58.000 -0.090 0.000 1.307 105 F CB -0.193 38.727 39.000 -0.132 0.000 1.019 105 F HN 0.039 nan 8.300 nan 0.000 0.489 106 C N 0.990 120.282 119.300 -0.012 0.000 2.466 106 C HA -0.092 4.366 4.460 -0.003 0.000 0.278 106 C C 2.735 177.661 174.990 -0.106 0.000 1.288 106 C CA 1.204 60.166 59.018 -0.094 0.000 1.722 106 C CB -1.065 26.743 27.740 0.113 0.000 2.017 106 C HN 0.548 nan 8.230 nan 0.000 0.488 107 K N 1.403 121.788 120.400 -0.025 0.000 2.026 107 K HA -0.142 4.177 4.320 -0.003 0.000 0.208 107 K C 2.172 178.715 176.600 -0.095 0.000 1.048 107 K CA 1.664 57.960 56.287 0.014 0.000 0.929 107 K CB -0.350 32.173 32.500 0.038 0.000 0.713 107 K HN 0.377 nan 8.250 nan 0.000 0.439 108 A N 0.659 123.389 122.820 -0.150 0.000 1.873 108 A HA -0.224 4.095 4.320 -0.003 0.000 0.218 108 A C 2.223 179.669 177.584 -0.231 0.000 1.193 108 A CA 2.388 54.317 52.037 -0.179 0.000 0.629 108 A CB -1.175 17.718 19.000 -0.179 0.000 0.826 108 A HN 0.489 nan 8.150 nan 0.000 0.447 109 S N -0.579 114.878 115.700 -0.404 0.000 2.383 109 S HA -0.074 4.394 4.470 -0.003 0.000 0.229 109 S C 2.096 176.564 174.600 -0.220 0.000 1.030 109 S CA 1.678 59.672 58.200 -0.342 0.000 1.002 109 S CB -0.472 62.298 63.200 -0.716 0.000 0.829 109 S HN 0.863 nan 8.310 nan 0.000 0.467 110 A N 0.545 123.223 122.820 -0.237 0.000 1.968 110 A HA 0.006 4.324 4.320 -0.003 0.000 0.217 110 A C 1.982 179.381 177.584 -0.309 0.000 1.169 110 A CA 1.431 53.283 52.037 -0.308 0.000 0.638 110 A CB -0.600 18.117 19.000 -0.471 0.000 0.812 110 A HN 0.670 nan 8.150 nan 0.000 0.446 111 E N -0.678 119.383 120.200 -0.232 0.000 2.017 111 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 111 E C 1.941 178.465 176.600 -0.127 0.000 0.997 111 E CA 1.262 57.557 56.400 -0.174 0.000 0.804 111 E CB -0.265 29.364 29.700 -0.118 0.000 0.757 111 E HN 0.470 nan 8.360 nan 0.000 0.448 112 L N 0.923 122.095 121.223 -0.085 0.000 2.021 112 L HA -0.247 4.091 4.340 -0.003 0.000 0.215 112 L C 2.160 178.990 176.870 -0.067 0.000 1.074 112 L CA 2.292 57.120 54.840 -0.019 0.000 0.760 112 L CB -0.582 41.510 42.059 0.054 0.000 0.889 112 L HN 0.111 nan 8.230 nan 0.000 0.433 113 A N -1.389 121.354 122.820 -0.128 0.000 1.930 113 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 113 A C 2.090 179.554 177.584 -0.200 0.000 1.175 113 A CA 1.948 53.883 52.037 -0.171 0.000 0.627 113 A CB -0.426 18.450 19.000 -0.207 0.000 0.815 113 A HN 0.511 nan 8.150 nan 0.000 0.443 114 L N -2.465 118.630 121.223 -0.214 0.000 2.878 114 L HA 0.379 4.717 4.340 -0.003 0.000 0.253 114 L C 0.781 177.540 176.870 -0.185 0.000 1.135 114 L CA 0.363 55.062 54.840 -0.234 0.000 0.943 114 L CB 0.386 42.265 42.059 -0.299 0.000 1.307 114 L HN 0.543 nan 8.230 nan 0.000 0.545 115 G N 1.378 110.089 108.800 -0.149 0.000 3.434 115 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.686 115 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.686 115 G C 0.315 175.149 174.900 -0.110 0.000 1.099 115 G CA -0.133 44.903 45.100 -0.108 0.000 0.931 115 G HN 0.227 nan 8.290 nan 0.000 0.520 116 E N 0.948 121.099 120.200 -0.082 0.000 2.279 116 E HA -0.255 4.093 4.350 -0.003 0.000 0.205 116 E C 1.459 178.016 176.600 -0.072 0.000 1.028 116 E CA 1.630 57.987 56.400 -0.073 0.000 0.830 116 E CB 0.066 29.740 29.700 -0.043 0.000 0.736 116 E HN 0.478 nan 8.360 nan 0.000 0.478 117 N N 0.747 119.406 118.700 -0.069 0.000 2.204 117 N HA -0.011 4.727 4.740 -0.003 0.000 0.219 117 N C -0.174 175.292 175.510 -0.073 0.000 1.151 117 N CA -0.147 52.867 53.050 -0.059 0.000 0.867 117 N CB 0.078 38.540 38.487 -0.042 0.000 1.043 117 N HN 0.099 nan 8.380 nan 0.000 0.516 118 N N 2.421 121.058 118.700 -0.105 0.000 2.356 118 N HA -0.129 4.610 4.740 -0.003 0.000 0.252 118 N C 1.319 176.770 175.510 -0.098 0.000 1.241 118 N CA 0.398 53.376 53.050 -0.120 0.000 0.861 118 N CB 0.971 39.354 38.487 -0.174 0.000 1.075 118 N HN 0.210 nan 8.380 nan 0.000 0.461 119 E N 3.686 123.836 120.200 -0.082 0.000 2.171 119 E HA -0.159 4.190 4.350 -0.003 0.000 0.197 119 E C 1.150 177.723 176.600 -0.044 0.000 0.997 119 E CA 1.341 57.707 56.400 -0.057 0.000 0.810 119 E CB -0.022 29.644 29.700 -0.056 0.000 0.738 119 E HN 0.484 nan 8.360 nan 0.000 0.467 120 V N 1.464 121.335 119.914 -0.071 0.000 2.307 120 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 120 V C 2.695 178.791 176.094 0.004 0.000 1.045 120 V CA 1.500 63.776 62.300 -0.039 0.000 1.024 120 V CB -0.436 31.320 31.823 -0.111 0.000 0.651 120 V HN 0.275 nan 8.190 nan 0.000 0.449 121 L N -0.518 120.625 121.223 -0.132 0.000 2.046 121 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 121 L C 2.593 179.497 176.870 0.057 0.000 1.077 121 L CA 1.667 56.449 54.840 -0.097 0.000 0.747 121 L CB -0.803 41.127 42.059 -0.215 0.000 0.896 121 L HN 0.314 nan 8.230 nan 0.000 0.432 122 K N 0.258 120.663 120.400 0.008 0.000 2.062 122 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 122 K C 2.322 178.945 176.600 0.038 0.000 1.051 122 K CA 1.670 57.968 56.287 0.018 0.000 0.941 122 K CB -0.169 32.328 32.500 -0.005 0.000 0.719 122 K HN 0.365 nan 8.250 nan 0.000 0.440 123 S N -0.231 115.494 115.700 0.042 0.000 2.461 123 S HA 0.019 4.487 4.470 -0.003 0.000 0.228 123 S C 1.412 176.047 174.600 0.058 0.000 1.005 123 S CA 0.755 58.979 58.200 0.040 0.000 0.942 123 S CB -0.030 63.187 63.200 0.028 0.000 0.776 123 S HN 0.445 nan 8.310 nan 0.000 0.514 124 G N 2.325 111.200 108.800 0.125 0.000 2.149 124 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.235 124 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.235 124 G C 0.183 175.119 174.900 0.060 0.000 1.018 124 G CA 0.087 45.255 45.100 0.113 0.000 0.728 124 G HN 0.874 nan 8.290 nan 0.000 0.508 125 R N -0.564 120.038 120.500 0.171 0.000 4.306 125 R HA 0.602 4.940 4.340 -0.003 0.000 0.266 125 R C 0.046 176.451 176.300 0.176 0.000 1.624 125 R CA -0.235 55.922 56.100 0.095 0.000 1.487 125 R CB -0.462 29.878 30.300 0.067 0.000 1.441 125 R HN 0.970 nan 8.270 nan 0.000 0.750 126 F N -1.669 118.245 119.950 -0.061 0.000 2.773 126 F HA 0.619 5.144 4.527 -0.003 0.000 0.314 126 F C -2.197 173.552 175.800 -0.085 0.000 1.160 126 F CA -1.367 56.583 58.000 -0.084 0.000 0.920 126 F CB 1.232 40.169 39.000 -0.104 0.000 1.323 126 F HN -0.162 nan 8.300 nan 0.000 0.457 127 V N 0.886 120.682 119.914 -0.197 0.000 2.888 127 V HA 0.850 4.969 4.120 -0.003 0.000 0.309 127 V C -1.488 174.609 176.094 0.006 0.000 1.114 127 V CA -0.042 62.090 62.300 -0.281 0.000 0.940 127 V CB 2.227 33.923 31.823 -0.211 0.000 1.021 127 V HN 1.134 nan 8.190 nan 0.000 0.426 128 T N 5.592 120.174 114.554 0.047 0.000 2.886 128 T HA 0.722 5.070 4.350 -0.003 0.000 0.292 128 T C -0.799 173.959 174.700 0.096 0.000 1.012 128 T CA -0.316 61.847 62.100 0.106 0.000 0.982 128 T CB 1.540 70.532 68.868 0.207 0.000 1.018 128 T HN 1.391 nan 8.240 nan 0.000 0.451 129 V N 1.211 121.214 119.914 0.149 0.000 2.841 129 V HA 0.668 4.786 4.120 -0.003 0.000 0.310 129 V C -0.493 175.759 176.094 0.262 0.000 1.090 129 V CA -1.147 61.263 62.300 0.182 0.000 0.930 129 V CB 1.878 33.796 31.823 0.158 0.000 1.014 129 V HN 0.916 nan 8.190 nan 0.000 0.425 130 Q N 2.220 122.182 119.800 0.269 0.000 2.340 130 Q HA 0.652 4.991 4.340 -0.003 0.000 0.249 130 Q C -0.068 176.060 176.000 0.214 0.000 0.957 130 Q CA 0.308 56.280 55.803 0.282 0.000 0.882 130 Q CB 1.307 30.113 28.738 0.112 0.000 1.235 130 Q HN 1.182 nan 8.270 nan 0.000 0.439 131 T N -0.214 114.447 114.554 0.177 0.000 2.841 131 T HA 0.454 4.802 4.350 -0.003 0.000 0.296 131 T C -0.045 174.670 174.700 0.025 0.000 1.166 131 T CA -0.883 61.315 62.100 0.164 0.000 1.007 131 T CB 0.553 69.536 68.868 0.192 0.000 1.253 131 T HN 0.567 nan 8.240 nan 0.000 0.511 132 I N 2.846 123.359 120.570 -0.094 0.000 2.349 132 I HA 0.232 4.400 4.170 -0.003 0.000 0.302 132 I C 1.157 177.241 176.117 -0.056 0.000 1.180 132 I CA 0.316 61.512 61.300 -0.172 0.000 1.405 132 I CB -1.117 36.679 38.000 -0.340 0.000 1.474 132 I HN 0.985 nan 8.210 nan 0.000 0.632 133 S N 3.985 119.675 115.700 -0.016 0.000 3.109 133 S HA -0.234 4.234 4.470 -0.003 0.000 0.632 133 S C 1.515 176.152 174.600 0.061 0.000 2.927 133 S CA 0.961 59.180 58.200 0.031 0.000 3.233 133 S CB -0.935 62.272 63.200 0.012 0.000 0.325 133 S HN 0.858 nan 8.310 nan 0.000 1.720 134 G N -0.421 108.401 108.800 0.037 0.000 2.394 134 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.215 134 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.215 134 G C 1.396 176.359 174.900 0.106 0.000 1.165 134 G CA 1.566 46.688 45.100 0.037 0.000 0.784 134 G HN 0.806 nan 8.290 nan 0.000 0.535 135 T N 1.176 115.811 114.554 0.134 0.000 2.708 135 T HA -0.064 4.285 4.350 -0.003 0.000 0.266 135 T C 2.508 177.270 174.700 0.103 0.000 1.037 135 T CA 1.459 63.678 62.100 0.197 0.000 1.146 135 T CB -0.651 68.345 68.868 0.214 0.000 0.865 135 T HN 0.337 nan 8.240 nan 0.000 0.435 136 G N 1.018 109.856 108.800 0.062 0.000 2.450 136 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.220 136 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.220 136 G C 1.770 176.706 174.900 0.060 0.000 1.130 136 G CA 0.936 46.060 45.100 0.041 0.000 0.760 136 G HN 0.600 nan 8.290 nan 0.000 0.557 137 A N 0.438 123.316 122.820 0.097 0.000 1.929 137 A HA 0.198 4.517 4.320 -0.003 0.000 0.216 137 A C 2.412 180.024 177.584 0.047 0.000 1.176 137 A CA 1.038 53.145 52.037 0.116 0.000 0.628 137 A CB -0.333 18.825 19.000 0.263 0.000 0.816 137 A HN 0.337 nan 8.150 nan 0.000 0.444 138 L N -0.911 120.389 121.223 0.127 0.000 1.990 138 L HA -0.230 4.109 4.340 -0.003 0.000 0.213 138 L C 2.763 179.555 176.870 -0.129 0.000 1.072 138 L CA 1.871 56.765 54.840 0.091 0.000 0.755 138 L CB -0.437 41.684 42.059 0.105 0.000 0.889 138 L HN 0.316 nan 8.230 nan 0.000 0.432 139 R N -0.079 120.356 120.500 -0.108 0.000 2.115 139 R HA -0.084 4.255 4.340 -0.003 0.000 0.230 139 R C 1.979 178.198 176.300 -0.135 0.000 1.111 139 R CA 1.361 57.373 56.100 -0.146 0.000 0.976 139 R CB -0.828 29.432 30.300 -0.066 0.000 0.870 139 R HN 0.159 nan 8.270 nan 0.000 0.445 140 V N -0.369 119.454 119.914 -0.151 0.000 2.358 140 V HA -0.066 4.052 4.120 -0.003 0.000 0.246 140 V C 2.167 178.073 176.094 -0.313 0.000 1.047 140 V CA 2.028 64.216 62.300 -0.187 0.000 1.035 140 V CB -0.805 30.926 31.823 -0.152 0.000 0.658 140 V HN 0.582 nan 8.190 nan 0.000 0.452 141 G N -0.723 107.718 108.800 -0.598 0.000 2.403 141 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.216 141 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.216 141 G C 1.755 176.763 174.900 0.180 0.000 1.154 141 G CA 0.913 45.758 45.100 -0.425 0.000 0.784 141 G HN 0.572 nan 8.290 nan 0.000 0.538 142 A N 1.457 124.282 122.820 0.008 0.000 1.858 142 A HA -0.064 4.254 4.320 -0.003 0.000 0.216 142 A C 2.745 180.370 177.584 0.068 0.000 1.190 142 A CA 2.649 54.675 52.037 -0.018 0.000 0.617 142 A CB -0.987 17.740 19.000 -0.456 0.000 0.827 142 A HN 0.772 nan 8.150 nan 0.000 0.443 143 S N -1.465 114.243 115.700 0.013 0.000 2.400 143 S HA -0.189 4.279 4.470 -0.003 0.000 0.232 143 S C 1.808 176.490 174.600 0.137 0.000 1.025 143 S CA 1.627 59.853 58.200 0.042 0.000 0.993 143 S CB -0.615 62.596 63.200 0.020 0.000 0.808 143 S HN 0.522 nan 8.310 nan 0.000 0.478 144 F N 1.961 121.961 119.950 0.083 0.000 2.149 144 F HA 0.207 4.733 4.527 -0.003 0.000 0.294 144 F C 1.956 177.924 175.800 0.280 0.000 1.095 144 F CA 0.993 59.129 58.000 0.227 0.000 1.276 144 F CB -0.323 38.813 39.000 0.226 0.000 1.023 144 F HN 0.146 nan 8.300 nan 0.000 0.480 145 L N 0.066 121.501 121.223 0.353 0.000 1.971 145 L HA -0.304 4.034 4.340 -0.003 0.000 0.215 145 L C 2.675 179.618 176.870 0.122 0.000 1.072 145 L CA 1.843 56.827 54.840 0.239 0.000 0.758 145 L CB -1.138 41.042 42.059 0.201 0.000 0.889 145 L HN 0.232 nan 8.230 nan 0.000 0.433 146 Q N 0.618 120.461 119.800 0.072 0.000 2.152 146 Q HA -0.275 4.064 4.340 -0.003 0.000 0.206 146 Q C 2.243 178.171 176.000 -0.120 0.000 0.985 146 Q CA 2.147 57.949 55.803 -0.002 0.000 0.863 146 Q CB -0.107 28.622 28.738 -0.015 0.000 0.904 146 Q HN 0.487 nan 8.270 nan 0.000 0.422 147 R N -1.704 118.651 120.500 -0.241 0.000 2.128 147 R HA 0.009 4.347 4.340 -0.003 0.000 0.211 147 R C 1.485 177.296 176.300 -0.814 0.000 1.067 147 R CA 0.788 56.546 56.100 -0.570 0.000 1.010 147 R CB 0.063 29.916 30.300 -0.746 0.000 0.922 147 R HN 0.185 nan 8.270 nan 0.000 0.457 148 F N -1.185 118.572 119.950 -0.322 0.000 2.727 148 F HA 0.237 4.762 4.527 -0.002 0.000 0.302 148 F C 0.408 176.092 175.800 -0.193 0.000 1.107 148 F CA -0.604 57.201 58.000 -0.325 0.000 1.277 148 F CB 0.234 38.915 39.000 -0.533 0.000 1.079 148 F HN -0.132 nan 8.300 nan 0.000 0.594 149 F N 4.143 124.052 119.950 -0.068 0.000 2.677 149 F HA 0.111 4.636 4.527 -0.003 0.000 0.358 149 F C 1.778 177.498 175.800 -0.133 0.000 1.266 149 F CA -0.746 57.248 58.000 -0.012 0.000 1.262 149 F CB -0.450 38.577 39.000 0.045 0.000 1.684 149 F HN -0.006 nan 8.300 nan 0.000 0.671 150 K N 0.512 120.514 120.400 -0.663 0.000 2.147 150 K HA -0.223 4.095 4.320 -0.003 0.000 0.205 150 K C 1.446 177.672 176.600 -0.622 0.000 1.049 150 K CA 1.776 57.684 56.287 -0.632 0.000 0.936 150 K CB -0.703 31.390 32.500 -0.679 0.000 0.722 150 K HN 0.396 nan 8.250 nan 0.000 0.446 151 F N 1.537 121.177 119.950 -0.516 0.000 2.307 151 F HA -0.063 4.462 4.527 -0.002 0.000 0.301 151 F C 1.314 177.069 175.800 -0.074 0.000 1.076 151 F CA 0.571 58.348 58.000 -0.370 0.000 1.383 151 F CB -0.323 38.336 39.000 -0.569 0.000 1.055 151 F HN 0.148 nan 8.300 nan 0.000 0.526 152 S N -1.440 114.411 115.700 0.253 0.000 2.611 152 S HA 0.435 4.904 4.470 -0.003 0.000 0.270 152 S C 0.019 174.825 174.600 0.344 0.000 1.131 152 S CA -0.948 57.468 58.200 0.361 0.000 0.826 152 S CB 1.101 64.583 63.200 0.470 0.000 1.095 152 S HN -0.007 nan 8.310 nan 0.000 0.461 153 R N 0.880 121.494 120.500 0.190 0.000 2.437 153 R HA 0.296 4.634 4.340 -0.003 0.000 0.257 153 R C -0.790 175.537 176.300 0.046 0.000 0.927 153 R CA -0.083 56.081 56.100 0.107 0.000 1.078 153 R CB -0.094 30.236 30.300 0.049 0.000 1.161 153 R HN 0.589 nan 8.270 nan 0.000 0.529 154 D N 1.283 121.724 120.400 0.067 0.000 2.264 154 D HA 0.185 4.823 4.640 -0.003 0.000 0.250 154 D C -0.443 175.803 176.300 -0.091 0.000 1.113 154 D CA -0.066 53.896 54.000 -0.064 0.000 0.871 154 D CB 2.716 43.483 40.800 -0.056 0.000 1.167 154 D HN -0.281 nan 8.370 nan 0.000 0.447 155 V N 3.905 123.658 119.914 -0.269 0.000 2.376 155 V HA 0.240 4.359 4.120 -0.003 0.000 0.287 155 V C -0.457 175.458 176.094 -0.299 0.000 1.015 155 V CA -0.757 61.344 62.300 -0.331 0.000 0.834 155 V CB 0.743 32.130 31.823 -0.725 0.000 1.001 155 V HN 0.334 nan 8.190 nan 0.000 0.428 156 F N 5.430 125.320 119.950 -0.099 0.000 2.404 156 F HA 0.517 5.043 4.527 -0.003 0.000 0.358 156 F C 0.344 176.222 175.800 0.130 0.000 1.120 156 F CA -0.225 57.817 58.000 0.070 0.000 1.144 156 F CB 0.881 39.993 39.000 0.187 0.000 1.133 156 F HN 0.213 nan 8.300 nan 0.000 0.495 157 L N 5.856 127.179 121.223 0.167 0.000 2.344 157 L HA 0.497 4.835 4.340 -0.003 0.000 0.272 157 L C -2.092 174.581 176.870 -0.329 0.000 1.035 157 L CA -2.291 52.582 54.840 0.056 0.000 0.807 157 L CB 1.403 43.475 42.059 0.022 0.000 1.237 157 L HN 0.311 nan 8.230 nan 0.000 0.442 158 P HA 0.037 nan 4.420 nan 0.000 0.269 158 P C -1.276 175.820 177.300 -0.341 0.000 1.217 158 P CA -0.160 62.409 63.100 -0.884 0.000 0.783 158 P CB 0.517 31.832 31.700 -0.641 0.000 0.898 159 K N 3.106 123.390 120.400 -0.193 0.000 2.334 159 K HA 0.361 4.679 4.320 -0.003 0.000 0.265 159 K C -1.890 174.762 176.600 0.087 0.000 1.039 159 K CA -1.699 54.580 56.287 -0.012 0.000 0.920 159 K CB 1.096 33.615 32.500 0.032 0.000 1.160 159 K HN 0.407 nan 8.250 nan 0.000 0.451 160 P HA 0.270 nan 4.420 nan 0.000 0.328 160 P C -0.472 176.837 177.300 0.016 0.000 1.305 160 P CA -0.519 62.589 63.100 0.013 0.000 0.745 160 P CB 1.143 32.836 31.700 -0.012 0.000 1.462 161 S N -2.941 112.768 115.700 0.015 0.000 2.790 161 S HA 0.418 4.887 4.470 -0.003 0.000 0.292 161 S C -1.819 172.801 174.600 0.032 0.000 1.197 161 S CA -0.590 57.636 58.200 0.044 0.000 0.851 161 S CB -0.111 63.194 63.200 0.175 0.000 1.217 161 S HN 0.399 nan 8.310 nan 0.000 0.526 162 W N 2.364 123.503 121.300 -0.268 0.000 2.223 162 W HA 0.413 5.071 4.660 -0.002 0.000 0.334 162 W C 1.347 177.717 176.519 -0.249 0.000 1.334 162 W CA -0.001 57.112 57.345 -0.385 0.000 1.246 162 W CB -0.170 28.837 29.460 -0.755 0.000 1.184 162 W HN 0.815 nan 8.180 nan 0.000 0.563 163 G N 3.655 112.229 108.800 -0.377 0.000 2.513 163 G HA2 -0.424 3.535 3.960 -0.003 0.000 0.219 163 G HA3 -0.424 3.535 3.960 -0.003 0.000 0.219 163 G C 1.315 175.892 174.900 -0.537 0.000 1.160 163 G CA 1.352 46.214 45.100 -0.398 0.000 0.767 163 G HN 0.571 nan 8.290 nan 0.000 0.571 164 N N -0.099 117.927 118.700 -1.123 0.000 2.550 164 N HA -0.001 4.737 4.740 -0.003 0.000 0.186 164 N C 1.712 176.970 175.510 -0.421 0.000 1.110 164 N CA 0.478 52.970 53.050 -0.929 0.000 0.912 164 N CB -0.420 37.109 38.487 -1.598 0.000 0.968 164 N HN 0.640 nan 8.380 nan 0.000 0.448 165 H N -1.847 117.061 119.070 -0.270 0.000 2.423 165 H HA -0.027 4.527 4.556 -0.003 0.000 0.297 165 H C 1.303 176.699 175.328 0.113 0.000 1.075 165 H CA 1.359 57.449 56.048 0.069 0.000 1.342 165 H CB 0.403 30.299 29.762 0.224 0.000 1.395 165 H HN 0.237 nan 8.280 nan 0.000 0.530 166 T N 1.111 115.739 114.554 0.124 0.000 2.668 166 T HA -0.091 4.257 4.350 -0.003 0.000 0.262 166 T C -0.724 174.005 174.700 0.048 0.000 1.045 166 T CA 1.166 63.317 62.100 0.085 0.000 1.152 166 T CB -0.990 67.885 68.868 0.011 0.000 0.864 166 T HN 0.310 nan 8.240 nan 0.000 0.419 167 P HA -0.051 nan 4.420 nan 0.000 0.216 167 P C 1.473 178.731 177.300 -0.070 0.000 1.153 167 P CA 1.048 64.114 63.100 -0.058 0.000 0.858 167 P CB -0.263 31.376 31.700 -0.101 0.000 0.789 168 I N -2.331 118.175 120.570 -0.107 0.000 2.118 168 I HA -0.282 3.886 4.170 -0.003 0.000 0.241 168 I C 2.110 178.035 176.117 -0.320 0.000 1.070 168 I CA 1.751 62.914 61.300 -0.228 0.000 1.327 168 I CB -0.694 37.121 38.000 -0.309 0.000 1.034 168 I HN -0.129 nan 8.210 nan 0.000 0.405 169 F N 0.176 120.079 119.950 -0.077 0.000 2.293 169 F HA -0.035 4.491 4.527 -0.003 0.000 0.297 169 F C 2.670 178.428 175.800 -0.070 0.000 1.089 169 F CA 0.902 58.847 58.000 -0.092 0.000 1.377 169 F CB -0.477 38.444 39.000 -0.132 0.000 1.051 169 F HN -0.140 nan 8.300 nan 0.000 0.511 170 R N 0.819 121.375 120.500 0.093 0.000 2.075 170 R HA -0.165 4.174 4.340 -0.003 0.000 0.230 170 R C 1.877 178.176 176.300 -0.001 0.000 1.140 170 R CA 2.175 58.295 56.100 0.033 0.000 0.928 170 R CB -0.517 29.790 30.300 0.012 0.000 0.834 170 R HN 0.059 nan 8.270 nan 0.000 0.429 171 D N 0.209 120.593 120.400 -0.026 0.000 2.157 171 D HA -0.234 4.405 4.640 -0.003 0.000 0.191 171 D C 1.573 177.850 176.300 -0.039 0.000 1.004 171 D CA 1.939 55.915 54.000 -0.039 0.000 0.854 171 D CB -0.360 40.407 40.800 -0.054 0.000 0.936 171 D HN 0.469 nan 8.370 nan 0.000 0.446 172 A N -0.899 121.891 122.820 -0.050 0.000 2.168 172 A HA 0.321 4.640 4.320 -0.003 0.000 0.215 172 A C 1.794 179.369 177.584 -0.015 0.000 1.152 172 A CA 1.588 53.598 52.037 -0.045 0.000 0.716 172 A CB -0.127 18.825 19.000 -0.081 0.000 0.794 172 A HN 0.376 nan 8.150 nan 0.000 0.465 173 G N -2.777 106.023 108.800 0.001 0.000 2.143 173 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.175 173 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.175 173 G C -0.065 174.847 174.900 0.020 0.000 1.004 173 G CA 0.144 45.245 45.100 0.002 0.000 0.671 173 G HN 0.189 nan 8.290 nan 0.000 0.512 174 M N 0.087 119.717 119.600 0.051 0.000 2.654 174 M HA 0.580 5.058 4.480 -0.003 0.000 0.310 174 M C 0.111 176.421 176.300 0.017 0.000 1.211 174 M CA -0.806 54.526 55.300 0.053 0.000 0.947 174 M CB 1.242 33.909 32.600 0.112 0.000 1.647 174 M HN 0.022 nan 8.290 nan 0.000 0.481 175 Q N 1.481 121.264 119.800 -0.027 0.000 2.241 175 Q HA 0.520 4.858 4.340 -0.003 0.000 0.254 175 Q C -0.844 175.072 176.000 -0.139 0.000 0.917 175 Q CA -0.517 55.245 55.803 -0.069 0.000 0.919 175 Q CB 1.643 30.336 28.738 -0.074 0.000 1.237 175 Q HN 0.476 nan 8.270 nan 0.000 0.434 176 L N 2.780 123.923 121.223 -0.134 0.000 2.334 176 L HA 0.356 4.694 4.340 -0.003 0.000 0.277 176 L C 0.510 177.215 176.870 -0.275 0.000 1.075 176 L CA -0.016 54.707 54.840 -0.195 0.000 0.804 176 L CB 1.019 43.012 42.059 -0.110 0.000 1.174 176 L HN 0.520 nan 8.230 nan 0.000 0.438 177 Q N 1.414 120.950 119.800 -0.440 0.000 3.017 177 Q HA 0.791 5.129 4.340 -0.003 0.000 0.299 177 Q C -0.225 175.648 176.000 -0.211 0.000 1.046 177 Q CA -0.761 54.751 55.803 -0.486 0.000 0.821 177 Q CB 2.249 30.264 28.738 -1.204 0.000 1.481 177 Q HN 0.754 nan 8.270 nan 0.000 0.494 178 G N -0.151 108.673 108.800 0.041 0.000 2.690 178 G HA2 0.679 4.637 3.960 -0.003 0.000 0.291 178 G HA3 0.679 4.637 3.960 -0.003 0.000 0.291 178 G C -1.976 173.168 174.900 0.408 0.000 1.403 178 G CA -0.581 44.625 45.100 0.176 0.000 0.864 178 G HN 0.489 nan 8.290 nan 0.000 0.480 179 Y N -1.172 119.279 120.300 0.252 0.000 2.534 179 Y HA 0.775 5.323 4.550 -0.003 0.000 0.345 179 Y C 0.021 176.038 175.900 0.194 0.000 1.031 179 Y CA -1.619 56.604 58.100 0.206 0.000 1.022 179 Y CB 1.304 39.870 38.460 0.178 0.000 1.292 179 Y HN 0.544 nan 8.280 nan 0.000 0.459 180 R N 1.829 122.476 120.500 0.245 0.000 2.590 180 R HA 0.131 4.469 4.340 -0.003 0.000 0.274 180 R C -0.895 175.554 176.300 0.248 0.000 1.061 180 R CA 0.320 56.516 56.100 0.160 0.000 1.081 180 R CB 0.416 30.765 30.300 0.082 0.000 0.984 180 R HN 0.939 nan 8.270 nan 0.000 0.448 181 Y N 1.932 122.277 120.300 0.074 0.000 3.087 181 Y HA 0.116 4.664 4.550 -0.003 0.000 0.227 181 Y C -0.409 175.610 175.900 0.199 0.000 1.015 181 Y CA -0.168 58.042 58.100 0.183 0.000 1.399 181 Y CB 0.081 38.578 38.460 0.062 0.000 1.483 181 Y HN 0.530 nan 8.280 nan 0.000 0.420 182 Y N 2.760 123.108 120.300 0.080 0.000 2.379 182 Y HA 0.288 4.836 4.550 -0.003 0.000 0.337 182 Y C -0.454 175.438 175.900 -0.013 0.000 1.238 182 Y CA -0.169 57.931 58.100 0.000 0.000 1.405 182 Y CB 0.467 38.960 38.460 0.055 0.000 1.310 182 Y HN 0.114 nan 8.280 nan 0.000 0.569 183 D N 6.625 126.725 120.400 -0.501 0.000 2.461 183 D HA 0.271 4.909 4.640 -0.003 0.000 0.240 183 D C -2.031 173.901 176.300 -0.615 0.000 1.094 183 D CA -2.113 51.661 54.000 -0.378 0.000 0.868 183 D CB 1.690 42.321 40.800 -0.281 0.000 1.062 183 D HN 0.294 nan 8.370 nan 0.000 0.530 184 P HA -0.142 nan 4.420 nan 0.000 0.218 184 P C 1.181 178.420 177.300 -0.103 0.000 1.146 184 P CA 0.962 63.989 63.100 -0.123 0.000 0.813 184 P CB 0.560 32.336 31.700 0.126 0.000 0.778 185 K N -0.810 119.522 120.400 -0.113 0.000 2.020 185 K HA -0.109 4.210 4.320 -0.003 0.000 0.212 185 K C 1.762 178.316 176.600 -0.077 0.000 1.050 185 K CA 2.138 58.382 56.287 -0.073 0.000 0.929 185 K CB -0.688 31.768 32.500 -0.074 0.000 0.714 185 K HN 0.191 nan 8.250 nan 0.000 0.443 186 T N -0.562 113.909 114.554 -0.139 0.000 3.040 186 T HA 0.025 4.373 4.350 -0.003 0.000 0.252 186 T C 0.727 175.414 174.700 -0.022 0.000 1.064 186 T CA 0.430 62.470 62.100 -0.099 0.000 1.110 186 T CB -0.162 68.635 68.868 -0.119 0.000 0.921 186 T HN 0.279 nan 8.240 nan 0.000 0.480 187 C N 2.163 121.415 119.300 -0.081 0.000 4.235 187 C HA 0.049 4.507 4.460 -0.003 0.000 0.301 187 C C 1.315 176.367 174.990 0.103 0.000 1.409 187 C CA -0.060 59.031 59.018 0.122 0.000 2.024 187 C CB -2.481 25.687 27.740 0.712 0.000 1.286 187 C HN 0.819 nan 8.230 nan 0.000 0.746 188 G N -1.753 106.965 108.800 -0.137 0.000 2.788 188 G HA2 0.650 4.608 3.960 -0.003 0.000 0.293 188 G HA3 0.650 4.608 3.960 -0.003 0.000 0.293 188 G C -1.189 173.662 174.900 -0.081 0.000 1.392 188 G CA -0.637 44.445 45.100 -0.031 0.000 0.810 188 G HN 0.432 nan 8.290 nan 0.000 0.508 189 F N 1.798 121.622 119.950 -0.210 0.000 2.413 189 F HA 0.410 4.935 4.527 -0.003 0.000 0.359 189 F C 0.263 175.949 175.800 -0.189 0.000 1.122 189 F CA -1.859 55.952 58.000 -0.315 0.000 1.160 189 F CB 1.249 40.047 39.000 -0.337 0.000 1.146 189 F HN 0.295 nan 8.300 nan 0.000 0.514 190 D N 6.575 126.618 120.400 -0.595 0.000 2.489 190 D HA -0.091 4.548 4.640 -0.003 0.000 0.237 190 D C 1.093 176.851 176.300 -0.904 0.000 1.212 190 D CA 0.157 53.840 54.000 -0.529 0.000 1.058 190 D CB -0.626 39.991 40.800 -0.306 0.000 1.098 190 D HN 0.552 nan 8.370 nan 0.000 0.509 191 F N 2.932 122.241 119.950 -1.069 0.000 2.026 191 F HA -0.251 4.274 4.527 -0.003 0.000 0.296 191 F C 2.448 177.973 175.800 -0.460 0.000 1.133 191 F CA 2.194 59.603 58.000 -0.986 0.000 1.188 191 F CB -0.510 38.242 39.000 -0.413 0.000 0.968 191 F HN 0.367 nan 8.300 nan 0.000 0.476 192 S N -0.201 115.382 115.700 -0.195 0.000 2.440 192 S HA -0.068 4.401 4.470 -0.003 0.000 0.238 192 S C 2.182 176.636 174.600 -0.245 0.000 1.010 192 S CA 0.931 59.004 58.200 -0.212 0.000 0.972 192 S CB -1.456 61.733 63.200 -0.019 0.000 0.774 192 S HN 0.542 nan 8.310 nan 0.000 0.501 193 G N 1.519 110.173 108.800 -0.243 0.000 2.439 193 G HA2 0.247 4.205 3.960 -0.003 0.000 0.212 193 G HA3 0.247 4.205 3.960 -0.003 0.000 0.212 193 G C 1.714 176.534 174.900 -0.133 0.000 1.199 193 G CA 0.584 45.592 45.100 -0.154 0.000 0.807 193 G HN 0.722 nan 8.290 nan 0.000 0.537 194 A N 0.793 123.507 122.820 -0.177 0.000 1.894 194 A HA -0.186 4.133 4.320 -0.003 0.000 0.220 194 A C 2.405 179.891 177.584 -0.163 0.000 1.237 194 A CA 2.157 54.170 52.037 -0.041 0.000 0.660 194 A CB -0.839 18.125 19.000 -0.060 0.000 0.835 194 A HN 0.507 nan 8.150 nan 0.000 0.461 195 L N -0.291 120.690 121.223 -0.403 0.000 2.083 195 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 195 L C 2.384 179.118 176.870 -0.226 0.000 1.083 195 L CA 2.631 57.225 54.840 -0.410 0.000 0.752 195 L CB -0.482 41.126 42.059 -0.752 0.000 0.899 195 L HN 0.649 nan 8.230 nan 0.000 0.433 196 E N -0.887 119.206 120.200 -0.178 0.000 2.046 196 E HA -0.220 4.129 4.350 -0.003 0.000 0.190 196 E C 1.664 178.221 176.600 -0.071 0.000 0.982 196 E CA 1.253 57.592 56.400 -0.102 0.000 0.800 196 E CB -0.011 29.643 29.700 -0.077 0.000 0.756 196 E HN 0.489 nan 8.360 nan 0.000 0.449 197 D N 0.846 121.220 120.400 -0.044 0.000 2.116 197 D HA -0.185 4.454 4.640 -0.003 0.000 0.193 197 D C 2.045 178.292 176.300 -0.089 0.000 0.998 197 D CA 1.089 55.087 54.000 -0.003 0.000 0.836 197 D CB -0.275 40.590 40.800 0.109 0.000 0.951 197 D HN 0.306 nan 8.370 nan 0.000 0.449 198 I N 0.947 121.430 120.570 -0.145 0.000 2.286 198 I HA -0.236 3.933 4.170 -0.003 0.000 0.248 198 I C 2.092 178.089 176.117 -0.199 0.000 1.115 198 I CA 1.036 62.187 61.300 -0.247 0.000 1.392 198 I CB -0.215 37.633 38.000 -0.253 0.000 1.065 198 I HN -0.022 nan 8.210 nan 0.000 0.418 199 S N 0.222 115.842 115.700 -0.134 0.000 2.481 199 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 199 S C 1.816 176.367 174.600 -0.082 0.000 0.996 199 S CA 0.590 58.734 58.200 -0.094 0.000 0.942 199 S CB -0.135 63.023 63.200 -0.070 0.000 0.768 199 S HN 0.379 nan 8.310 nan 0.000 0.520 200 K N 1.117 121.464 120.400 -0.088 0.000 2.098 200 K HA 0.266 4.584 4.320 -0.003 0.000 0.203 200 K C 0.355 176.907 176.600 -0.080 0.000 1.051 200 K CA 0.105 56.360 56.287 -0.054 0.000 0.957 200 K CB -0.348 32.142 32.500 -0.017 0.000 0.738 200 K HN 0.319 nan 8.250 nan 0.000 0.447 201 I N 3.582 124.021 120.570 -0.219 0.000 3.184 201 I HA -0.162 4.007 4.170 -0.003 0.000 0.333 201 I C -2.123 173.904 176.117 -0.149 0.000 1.214 201 I CA -0.907 60.152 61.300 -0.403 0.000 1.465 201 I CB -0.221 37.332 38.000 -0.745 0.000 1.308 201 I HN -0.003 nan 8.210 nan 0.000 0.525 202 P HA 0.034 nan 4.420 nan 0.000 0.270 202 P C -0.387 176.953 177.300 0.066 0.000 1.223 202 P CA -0.171 62.971 63.100 0.070 0.000 0.785 202 P CB 0.440 32.232 31.700 0.153 0.000 0.923 203 E N 1.370 121.613 120.200 0.071 0.000 2.373 203 E HA -0.030 4.318 4.350 -0.003 0.000 0.267 203 E C 0.275 176.951 176.600 0.127 0.000 1.032 203 E CA 0.196 56.640 56.400 0.073 0.000 0.889 203 E CB 0.098 29.829 29.700 0.053 0.000 0.984 203 E HN 0.408 nan 8.360 nan 0.000 0.425 204 Q N -0.336 119.547 119.800 0.138 0.000 2.460 204 Q HA -0.174 4.165 4.340 -0.003 0.000 0.248 204 Q C -0.431 175.834 176.000 0.441 0.000 0.847 204 Q CA 0.414 56.351 55.803 0.223 0.000 1.214 204 Q CB -1.297 27.509 28.738 0.115 0.000 1.523 204 Q HN 0.396 nan 8.270 nan 0.000 0.602 205 S N -0.653 115.257 115.700 0.350 0.000 2.681 205 S HA 0.549 5.017 4.470 -0.003 0.000 0.270 205 S C 0.231 175.021 174.600 0.316 0.000 1.209 205 S CA -0.695 57.740 58.200 0.393 0.000 0.988 205 S CB 1.766 65.208 63.200 0.404 0.000 1.006 205 S HN 0.152 nan 8.310 nan 0.000 0.558 206 V N 1.797 121.857 119.914 0.244 0.000 2.435 206 V HA 0.484 4.602 4.120 -0.003 0.000 0.290 206 V C -0.762 175.436 176.094 0.173 0.000 1.030 206 V CA -0.600 61.774 62.300 0.123 0.000 0.881 206 V CB 1.374 33.112 31.823 -0.142 0.000 0.983 206 V HN 0.617 nan 8.190 nan 0.000 0.445 207 L N 6.147 127.440 121.223 0.117 0.000 2.342 207 L HA 0.597 4.936 4.340 -0.003 0.000 0.276 207 L C -0.691 176.201 176.870 0.037 0.000 0.997 207 L CA -0.076 54.806 54.840 0.071 0.000 0.838 207 L CB 1.331 43.356 42.059 -0.057 0.000 1.224 207 L HN 0.648 nan 8.230 nan 0.000 0.416 208 L N 5.616 126.884 121.223 0.075 0.000 2.416 208 L HA 0.485 4.824 4.340 -0.003 0.000 0.272 208 L C -1.172 175.820 176.870 0.203 0.000 1.161 208 L CA 0.207 55.093 54.840 0.077 0.000 0.845 208 L CB 0.481 42.509 42.059 -0.051 0.000 1.119 208 L HN 0.675 nan 8.230 nan 0.000 0.464 209 L N 4.893 126.184 121.223 0.114 0.000 2.436 209 L HA 0.408 4.747 4.340 -0.003 0.000 0.268 209 L C -0.718 176.399 176.870 0.412 0.000 0.974 209 L CA -0.644 54.322 54.840 0.211 0.000 0.826 209 L CB 1.742 43.676 42.059 -0.208 0.000 1.291 209 L HN 0.554 nan 8.230 nan 0.000 0.406 210 H N 2.485 121.749 119.070 0.324 0.000 2.800 210 H HA 0.148 4.702 4.556 -0.003 0.000 0.291 210 H C 0.809 176.429 175.328 0.487 0.000 1.076 210 H CA -0.102 56.153 56.048 0.345 0.000 1.452 210 H CB 1.727 31.627 29.762 0.230 0.000 1.461 210 H HN 0.905 nan 8.280 nan 0.000 0.488 211 A N 3.889 127.011 122.820 0.504 0.000 1.986 211 A HA -0.130 4.188 4.320 -0.003 0.000 0.220 211 A C 1.212 179.039 177.584 0.406 0.000 1.171 211 A CA 1.518 53.756 52.037 0.336 0.000 0.640 211 A CB -0.485 18.551 19.000 0.060 0.000 0.811 211 A HN 0.887 nan 8.150 nan 0.000 0.451 212 C N -6.958 112.603 119.300 0.435 0.000 3.176 212 C HA 0.612 5.070 4.460 -0.003 0.000 0.343 212 C C 0.582 175.794 174.990 0.371 0.000 1.332 212 C CA -0.754 58.508 59.018 0.407 0.000 1.200 212 C CB 0.725 28.648 27.740 0.305 0.000 1.440 212 C HN 2.253 nan 8.230 nan 0.000 0.458 213 A N 1.065 124.050 122.820 0.275 0.000 2.560 213 A HA -0.091 4.227 4.320 -0.003 0.000 0.299 213 A C 0.398 178.092 177.584 0.182 0.000 1.484 213 A CA 1.415 53.537 52.037 0.141 0.000 0.749 213 A CB -2.277 16.697 19.000 -0.045 0.000 1.072 213 A HN 2.491 nan 8.150 nan 0.000 0.426 214 H N 0.696 119.866 119.070 0.168 0.000 3.152 214 H HA 0.126 4.681 4.556 -0.003 0.000 0.319 214 H C 0.190 175.563 175.328 0.074 0.000 0.994 214 H CA 1.680 57.790 56.048 0.103 0.000 1.370 214 H CB 0.425 30.135 29.762 -0.086 0.000 1.322 214 H HN 0.684 nan 8.280 nan 0.000 0.590 215 N N 6.312 124.906 118.700 -0.178 0.000 2.407 215 N HA 0.204 4.943 4.740 -0.003 0.000 0.277 215 N C -2.497 172.858 175.510 -0.258 0.000 0.995 215 N CA -2.194 50.804 53.050 -0.087 0.000 0.903 215 N CB 1.832 40.312 38.487 -0.011 0.000 1.218 215 N HN 0.393 nan 8.380 nan 0.000 0.487 216 P HA 0.165 nan 4.420 nan 0.000 0.290 216 P C 0.793 177.969 177.300 -0.208 0.000 1.519 216 P CA 0.042 63.020 63.100 -0.203 0.000 1.189 216 P CB 0.420 31.990 31.700 -0.217 0.000 1.569 217 T N -3.346 111.059 114.554 -0.247 0.000 2.770 217 T HA 0.202 4.551 4.350 -0.003 0.000 0.258 217 T C 1.662 176.371 174.700 0.015 0.000 1.039 217 T CA 1.794 63.642 62.100 -0.420 0.000 1.143 217 T CB -1.027 67.507 68.868 -0.556 0.000 0.866 217 T HN 0.165 nan 8.240 nan 0.000 0.428 218 G N 0.056 108.929 108.800 0.123 0.000 2.192 218 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.193 218 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.193 218 G C 0.019 174.995 174.900 0.127 0.000 0.999 218 G CA -0.097 45.085 45.100 0.136 0.000 0.659 218 G HN 0.759 nan 8.290 nan 0.000 0.503 219 V N 2.224 122.202 119.914 0.107 0.000 2.385 219 V HA 0.544 4.662 4.120 -0.003 0.000 0.269 219 V C -0.417 175.706 176.094 0.048 0.000 1.043 219 V CA -0.393 61.949 62.300 0.070 0.000 0.906 219 V CB 1.456 33.312 31.823 0.055 0.000 0.995 219 V HN 0.271 nan 8.190 nan 0.000 0.467 220 D N 5.810 126.209 120.400 -0.003 0.000 2.350 220 D HA 0.553 5.191 4.640 -0.003 0.000 0.238 220 D C -2.422 173.656 176.300 -0.369 0.000 0.989 220 D CA -1.393 52.565 54.000 -0.070 0.000 0.921 220 D CB 2.231 43.100 40.800 0.116 0.000 1.297 220 D HN 0.258 nan 8.370 nan 0.000 0.490 221 P HA 0.345 nan 4.420 nan 0.000 0.277 221 P C -0.430 176.641 177.300 -0.382 0.000 1.276 221 P CA -0.405 62.198 63.100 -0.828 0.000 0.788 221 P CB 0.974 31.832 31.700 -1.403 0.000 1.114 222 R N 0.295 120.673 120.500 -0.203 0.000 2.832 222 R HA 0.343 4.681 4.340 -0.003 0.000 0.271 222 R C -1.806 174.542 176.300 0.081 0.000 0.996 222 R CA -1.876 54.208 56.100 -0.027 0.000 0.977 222 R CB 0.636 30.903 30.300 -0.055 0.000 1.168 222 R HN 0.258 nan 8.270 nan 0.000 0.482 223 P HA -0.301 nan 4.420 nan 0.000 0.216 223 P C 0.935 178.289 177.300 0.089 0.000 1.167 223 P CA 1.596 64.672 63.100 -0.039 0.000 0.933 223 P CB 0.187 31.571 31.700 -0.527 0.000 0.793 224 E N 0.193 120.381 120.200 -0.020 0.000 2.333 224 E HA -0.210 4.138 4.350 -0.003 0.000 0.198 224 E C 1.625 178.271 176.600 0.077 0.000 1.007 224 E CA 1.304 57.717 56.400 0.022 0.000 0.845 224 E CB -1.036 28.640 29.700 -0.039 0.000 0.766 224 E HN 0.441 nan 8.360 nan 0.000 0.507 225 Q N -0.074 119.770 119.800 0.073 0.000 2.020 225 Q HA -0.067 4.271 4.340 -0.003 0.000 0.198 225 Q C 2.137 178.384 176.000 0.411 0.000 0.974 225 Q CA 1.400 57.314 55.803 0.185 0.000 0.829 225 Q CB -0.520 28.277 28.738 0.099 0.000 0.894 225 Q HN 0.342 nan 8.270 nan 0.000 0.433 226 W N 2.090 123.588 121.300 0.329 0.000 2.290 226 W HA -0.249 4.409 4.660 -0.003 0.000 0.311 226 W C 2.229 178.924 176.519 0.293 0.000 1.238 226 W CA 1.055 58.642 57.345 0.404 0.000 1.255 226 W CB -0.005 29.762 29.460 0.511 0.000 1.145 226 W HN 0.132 nan 8.180 nan 0.000 0.506 227 K N -0.100 120.566 120.400 0.444 0.000 2.152 227 K HA -0.194 4.124 4.320 -0.003 0.000 0.206 227 K C 1.662 178.399 176.600 0.228 0.000 1.048 227 K CA 1.425 57.861 56.287 0.248 0.000 0.933 227 K CB -0.294 32.305 32.500 0.166 0.000 0.721 227 K HN 0.335 nan 8.250 nan 0.000 0.447 228 E N 0.793 121.163 120.200 0.283 0.000 2.060 228 E HA -0.061 4.287 4.350 -0.003 0.000 0.189 228 E C 2.188 178.908 176.600 0.200 0.000 0.974 228 E CA 0.612 57.166 56.400 0.256 0.000 0.808 228 E CB -0.045 29.904 29.700 0.416 0.000 0.768 228 E HN 0.261 nan 8.360 nan 0.000 0.453 229 I N 1.715 122.447 120.570 0.271 0.000 2.113 229 I HA -0.328 3.841 4.170 -0.003 0.000 0.242 229 I C 2.701 178.911 176.117 0.154 0.000 1.064 229 I CA 1.354 62.800 61.300 0.243 0.000 1.320 229 I CB -0.638 37.632 38.000 0.450 0.000 1.028 229 I HN 0.033 nan 8.210 nan 0.000 0.406 230 A N 0.224 123.054 122.820 0.017 0.000 1.948 230 A HA -0.227 4.091 4.320 -0.003 0.000 0.220 230 A C 2.499 179.986 177.584 -0.162 0.000 1.177 230 A CA 2.434 54.232 52.037 -0.399 0.000 0.636 230 A CB -0.743 17.785 19.000 -0.788 0.000 0.815 230 A HN 0.437 nan 8.150 nan 0.000 0.449 231 S N -0.720 114.957 115.700 -0.038 0.000 2.368 231 S HA -0.093 4.375 4.470 -0.003 0.000 0.224 231 S C 1.913 176.507 174.600 -0.010 0.000 1.029 231 S CA 1.241 59.432 58.200 -0.015 0.000 0.988 231 S CB -0.402 62.814 63.200 0.026 0.000 0.838 231 S HN 0.363 nan 8.310 nan 0.000 0.462 232 V N 1.554 121.469 119.914 0.002 0.000 2.255 232 V HA -0.168 3.950 4.120 -0.003 0.000 0.247 232 V C 2.333 178.420 176.094 -0.011 0.000 1.051 232 V CA 1.593 63.889 62.300 -0.008 0.000 1.018 232 V CB -0.840 30.973 31.823 -0.018 0.000 0.641 232 V HN 0.326 nan 8.190 nan 0.000 0.445 233 V N -0.341 119.575 119.914 0.002 0.000 2.287 233 V HA -0.325 3.793 4.120 -0.003 0.000 0.248 233 V C 2.480 178.579 176.094 0.008 0.000 1.053 233 V CA 2.331 64.644 62.300 0.022 0.000 1.027 233 V CB -0.698 31.184 31.823 0.099 0.000 0.646 233 V HN 0.511 nan 8.190 nan 0.000 0.447 234 K N -0.632 119.756 120.400 -0.021 0.000 2.152 234 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 234 K C 2.093 178.687 176.600 -0.011 0.000 1.048 234 K CA 1.114 57.386 56.287 -0.025 0.000 0.933 234 K CB 0.060 32.528 32.500 -0.054 0.000 0.721 234 K HN 0.318 nan 8.250 nan 0.000 0.447 235 K N -0.199 120.196 120.400 -0.009 0.000 2.313 235 K HA 0.058 4.376 4.320 -0.003 0.000 0.197 235 K C 1.647 178.245 176.600 -0.002 0.000 1.061 235 K CA 0.292 56.576 56.287 -0.005 0.000 0.980 235 K CB 0.231 32.728 32.500 -0.005 0.000 0.888 235 K HN -0.052 nan 8.250 nan 0.000 0.502 236 K N 1.254 121.651 120.400 -0.005 0.000 2.442 236 K HA -0.084 4.234 4.320 -0.003 0.000 0.198 236 K C 0.072 176.680 176.600 0.014 0.000 1.042 236 K CA 0.215 56.501 56.287 -0.002 0.000 0.958 236 K CB -0.431 32.056 32.500 -0.021 0.000 0.766 236 K HN 0.137 nan 8.250 nan 0.000 0.474 237 N N 0.508 119.219 118.700 0.018 0.000 2.726 237 N HA -0.167 4.571 4.740 -0.003 0.000 0.253 237 N C -1.208 174.347 175.510 0.075 0.000 1.059 237 N CA 0.327 53.395 53.050 0.031 0.000 0.701 237 N CB -1.362 37.129 38.487 0.007 0.000 0.899 237 N HN 0.130 nan 8.380 nan 0.000 0.548 238 L N 0.271 121.544 121.223 0.083 0.000 2.352 238 L HA 0.574 4.912 4.340 -0.003 0.000 0.269 238 L C 0.459 177.442 176.870 0.189 0.000 1.034 238 L CA -1.032 53.884 54.840 0.127 0.000 0.806 238 L CB 0.868 42.953 42.059 0.044 0.000 1.244 238 L HN 0.198 nan 8.230 nan 0.000 0.447 239 F N 1.512 121.530 119.950 0.114 0.000 2.410 239 F HA 0.571 5.096 4.527 -0.003 0.000 0.349 239 F C 0.157 176.000 175.800 0.071 0.000 1.117 239 F CA -0.669 57.401 58.000 0.117 0.000 1.104 239 F CB 1.246 40.312 39.000 0.111 0.000 1.122 239 F HN 0.406 nan 8.300 nan 0.000 0.483 240 A N 7.627 130.033 122.820 -0.689 0.000 2.294 240 A HA 0.375 4.693 4.320 -0.003 0.000 0.316 240 A C -1.376 175.926 177.584 -0.469 0.000 1.359 240 A CA -0.390 51.364 52.037 -0.471 0.000 0.956 240 A CB -0.534 18.285 19.000 -0.303 0.000 1.155 240 A HN 0.797 nan 8.150 nan 0.000 0.544 241 F N 3.576 123.330 119.950 -0.327 0.000 2.332 241 F HA 0.610 5.135 4.527 -0.003 0.000 0.368 241 F C -1.018 174.684 175.800 -0.163 0.000 1.110 241 F CA -0.849 57.120 58.000 -0.052 0.000 1.087 241 F CB 0.429 39.545 39.000 0.193 0.000 1.235 241 F HN 0.500 nan 8.300 nan 0.000 0.470 242 F N 4.250 124.205 119.950 0.008 0.000 2.404 242 F HA 0.211 4.737 4.527 -0.003 0.000 0.345 242 F C 0.193 176.041 175.800 0.080 0.000 1.110 242 F CA -0.440 57.562 58.000 0.004 0.000 1.130 242 F CB 0.821 39.705 39.000 -0.194 0.000 1.129 242 F HN 0.358 nan 8.300 nan 0.000 0.500 243 D N 4.889 125.496 120.400 0.345 0.000 2.349 243 D HA 0.231 4.869 4.640 -0.003 0.000 0.232 243 D C -0.926 175.469 176.300 0.157 0.000 1.071 243 D CA -0.385 53.757 54.000 0.236 0.000 0.832 243 D CB 1.239 42.153 40.800 0.191 0.000 1.086 243 D HN 0.548 nan 8.370 nan 0.000 0.504 244 M N 4.109 123.748 119.600 0.065 0.000 2.386 244 M HA 0.467 4.945 4.480 -0.003 0.000 0.245 244 M C -0.237 175.993 176.300 -0.116 0.000 0.982 244 M CA -0.536 54.767 55.300 0.005 0.000 0.860 244 M CB 0.950 33.519 32.600 -0.051 0.000 1.371 244 M HN 0.363 nan 8.290 nan 0.000 0.425 245 A N 2.373 125.080 122.820 -0.188 0.000 2.218 245 A HA 0.131 4.449 4.320 -0.003 0.000 0.209 245 A C 0.327 177.438 177.584 -0.788 0.000 1.168 245 A CA 0.650 52.349 52.037 -0.563 0.000 0.804 245 A CB -0.175 18.320 19.000 -0.841 0.000 0.834 245 A HN 0.852 nan 8.150 nan 0.000 0.482 246 Y N -0.649 119.609 120.300 -0.069 0.000 2.675 246 Y HA 0.267 4.815 4.550 -0.003 0.000 0.248 246 Y C 0.714 176.641 175.900 0.046 0.000 1.161 246 Y CA -0.831 57.253 58.100 -0.026 0.000 1.203 246 Y CB -0.021 38.485 38.460 0.077 0.000 1.262 246 Y HN 0.310 nan 8.280 nan 0.000 0.544 247 Q N 0.811 120.644 119.800 0.056 0.000 2.304 247 Q HA 0.151 4.489 4.340 -0.003 0.000 0.315 247 Q C 1.388 177.440 176.000 0.085 0.000 1.075 247 Q CA 1.782 57.617 55.803 0.053 0.000 0.988 247 Q CB 0.333 29.055 28.738 -0.027 0.000 1.146 247 Q HN 0.794 nan 8.270 nan 0.000 0.383 248 G N 3.849 112.690 108.800 0.068 0.000 2.458 248 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.237 248 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.237 248 G C 0.370 175.302 174.900 0.053 0.000 1.113 248 G CA 0.482 45.581 45.100 -0.002 0.000 0.655 248 G HN 0.741 nan 8.290 nan 0.000 0.513 249 F N 2.490 122.436 119.950 -0.007 0.000 2.407 249 F HA 0.419 4.945 4.527 -0.003 0.000 0.299 249 F C 2.623 178.446 175.800 0.039 0.000 1.097 249 F CA 1.825 59.838 58.000 0.021 0.000 1.422 249 F CB -0.152 38.917 39.000 0.115 0.000 1.067 249 F HN 0.395 nan 8.300 nan 0.000 0.539 250 A N -0.264 122.722 122.820 0.276 0.000 1.845 250 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 250 A C 1.964 179.563 177.584 0.024 0.000 1.195 250 A CA 1.953 54.093 52.037 0.171 0.000 0.616 250 A CB -1.064 18.053 19.000 0.195 0.000 0.832 250 A HN 0.437 nan 8.150 nan 0.000 0.443 251 S N -3.078 112.631 115.700 0.015 0.000 2.941 251 S HA 0.445 4.914 4.470 -0.003 0.000 0.251 251 S C 1.175 175.745 174.600 -0.051 0.000 1.029 251 S CA 0.998 59.185 58.200 -0.021 0.000 1.062 251 S CB -0.072 63.134 63.200 0.010 0.000 0.977 251 S HN 2.035 nan 8.310 nan 0.000 0.552 252 G N 1.650 110.401 108.800 -0.081 0.000 2.249 252 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.269 252 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.269 252 G C -0.001 174.841 174.900 -0.096 0.000 0.979 252 G CA 0.751 45.785 45.100 -0.110 0.000 0.644 252 G HN 0.677 nan 8.290 nan 0.000 0.546 253 D N 0.438 120.804 120.400 -0.057 0.000 2.518 253 D HA 0.510 5.148 4.640 -0.003 0.000 0.230 253 D C 1.759 178.042 176.300 -0.028 0.000 1.138 253 D CA 0.469 54.442 54.000 -0.045 0.000 0.964 253 D CB -0.027 40.758 40.800 -0.024 0.000 1.011 253 D HN 0.205 nan 8.370 nan 0.000 0.517 254 G N 2.758 111.521 108.800 -0.061 0.000 2.656 254 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.223 254 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.223 254 G C 1.170 176.066 174.900 -0.007 0.000 1.130 254 G CA 0.892 45.967 45.100 -0.042 0.000 0.758 254 G HN 0.494 nan 8.290 nan 0.000 0.608 255 D N -0.286 120.116 120.400 0.003 0.000 2.194 255 D HA -0.022 4.616 4.640 -0.003 0.000 0.204 255 D C 2.279 178.635 176.300 0.092 0.000 0.964 255 D CA 0.613 54.633 54.000 0.034 0.000 0.846 255 D CB -0.036 40.786 40.800 0.037 0.000 0.962 255 D HN 0.321 nan 8.370 nan 0.000 0.490 256 K N 0.847 121.296 120.400 0.082 0.000 2.116 256 K HA -0.102 4.216 4.320 -0.003 0.000 0.203 256 K C 1.300 177.989 176.600 0.147 0.000 1.052 256 K CA 0.706 57.063 56.287 0.118 0.000 0.952 256 K CB 0.247 32.773 32.500 0.044 0.000 0.729 256 K HN -0.069 nan 8.250 nan 0.000 0.446 257 D N 0.746 121.202 120.400 0.094 0.000 2.104 257 D HA -0.155 4.484 4.640 -0.003 0.000 0.194 257 D C 1.496 177.828 176.300 0.053 0.000 0.994 257 D CA 1.376 55.433 54.000 0.096 0.000 0.830 257 D CB -0.161 40.688 40.800 0.081 0.000 0.959 257 D HN 0.240 nan 8.370 nan 0.000 0.452 258 A N -0.415 122.404 122.820 -0.001 0.000 2.239 258 A HA -0.067 4.251 4.320 -0.003 0.000 0.209 258 A C 1.832 179.328 177.584 -0.146 0.000 1.171 258 A CA 0.237 52.209 52.037 -0.109 0.000 0.768 258 A CB -1.046 17.881 19.000 -0.122 0.000 0.790 258 A HN 0.348 nan 8.150 nan 0.000 0.478 259 W N 0.667 121.872 121.300 -0.157 0.000 2.335 259 W HA -0.224 4.434 4.660 -0.003 0.000 0.311 259 W C 2.316 178.700 176.519 -0.226 0.000 1.213 259 W CA 2.415 59.677 57.345 -0.139 0.000 1.274 259 W CB -0.136 29.283 29.460 -0.067 0.000 1.148 259 W HN 0.347 nan 8.180 nan 0.000 0.498 260 A N -0.595 122.016 122.820 -0.348 0.000 1.930 260 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 260 A C 1.980 179.115 177.584 -0.748 0.000 1.175 260 A CA 1.988 53.574 52.037 -0.752 0.000 0.627 260 A CB -1.148 16.747 19.000 -1.843 0.000 0.815 260 A HN 0.165 nan 8.150 nan 0.000 0.443 261 V N 0.084 119.405 119.914 -0.988 0.000 2.255 261 V HA -0.305 3.813 4.120 -0.003 0.000 0.247 261 V C 2.648 178.361 176.094 -0.635 0.000 1.051 261 V CA 2.425 63.999 62.300 -1.211 0.000 1.018 261 V CB -0.828 30.411 31.823 -0.974 0.000 0.641 261 V HN 0.542 nan 8.190 nan 0.000 0.445 262 R N -1.011 119.173 120.500 -0.525 0.000 2.096 262 R HA -0.175 4.164 4.340 -0.003 0.000 0.235 262 R C 2.341 178.386 176.300 -0.425 0.000 1.127 262 R CA 1.693 57.542 56.100 -0.419 0.000 0.968 262 R CB -0.529 29.534 30.300 -0.395 0.000 0.861 262 R HN 0.664 nan 8.270 nan 0.000 0.440 263 H N 0.002 118.678 119.070 -0.658 0.000 2.290 263 H HA -0.145 4.409 4.556 -0.003 0.000 0.298 263 H C 1.526 176.683 175.328 -0.286 0.000 1.087 263 H CA 1.981 57.648 56.048 -0.635 0.000 1.291 263 H CB -0.199 28.927 29.762 -1.060 0.000 1.369 263 H HN 0.064 nan 8.280 nan 0.000 0.492 264 F N 0.076 119.792 119.950 -0.390 0.000 2.126 264 F HA -0.163 4.363 4.527 -0.003 0.000 0.299 264 F C 2.476 178.132 175.800 -0.240 0.000 1.096 264 F CA 1.353 59.227 58.000 -0.211 0.000 1.255 264 F CB -0.534 38.472 39.000 0.011 0.000 0.997 264 F HN 0.206 nan 8.300 nan 0.000 0.479 265 I N -0.281 120.233 120.570 -0.094 0.000 2.090 265 I HA -0.312 3.857 4.170 -0.003 0.000 0.236 265 I C 2.424 178.432 176.117 -0.182 0.000 1.064 265 I CA 1.633 62.851 61.300 -0.137 0.000 1.324 265 I CB -0.668 37.229 38.000 -0.171 0.000 1.044 265 I HN 0.082 nan 8.210 nan 0.000 0.399 266 E N 0.387 120.437 120.200 -0.251 0.000 2.208 266 E HA -0.293 4.056 4.350 -0.003 0.000 0.202 266 E C 2.073 178.515 176.600 -0.263 0.000 1.014 266 E CA 1.277 57.526 56.400 -0.252 0.000 0.819 266 E CB 0.056 29.570 29.700 -0.311 0.000 0.735 266 E HN 0.426 nan 8.360 nan 0.000 0.469 267 Q N -1.514 118.077 119.800 -0.347 0.000 2.435 267 Q HA -0.008 4.331 4.340 -0.003 0.000 0.207 267 Q C 1.312 177.214 176.000 -0.162 0.000 0.956 267 Q CA 1.072 56.701 55.803 -0.290 0.000 0.917 267 Q CB 1.129 29.630 28.738 -0.395 0.000 0.997 267 Q HN 0.457 nan 8.270 nan 0.000 0.497 268 G N 0.632 109.358 108.800 -0.124 0.000 2.159 268 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.170 268 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.170 268 G C -0.007 174.869 174.900 -0.041 0.000 1.007 268 G CA -0.360 44.698 45.100 -0.071 0.000 0.672 268 G HN 0.254 nan 8.290 nan 0.000 0.507 269 I N 1.720 122.268 120.570 -0.037 0.000 2.355 269 I HA 0.301 4.469 4.170 -0.003 0.000 0.288 269 I C -0.632 175.487 176.117 0.003 0.000 0.999 269 I CA -1.043 60.262 61.300 0.008 0.000 1.163 269 I CB 1.323 39.371 38.000 0.080 0.000 1.316 269 I HN -0.077 nan 8.210 nan 0.000 0.454 270 N N 7.163 125.861 118.700 -0.002 0.000 2.508 270 N HA 0.152 4.890 4.740 -0.003 0.000 0.253 270 N C 0.037 175.501 175.510 -0.077 0.000 1.145 270 N CA -0.160 52.889 53.050 -0.001 0.000 0.973 270 N CB 0.730 39.257 38.487 0.067 0.000 1.305 270 N HN 0.446 nan 8.380 nan 0.000 0.506 271 V N -0.324 119.530 119.914 -0.101 0.000 3.489 271 V HA 0.544 4.662 4.120 -0.003 0.000 0.297 271 V C 0.836 176.831 176.094 -0.165 0.000 1.071 271 V CA -0.978 61.210 62.300 -0.186 0.000 1.074 271 V CB 0.962 32.801 31.823 0.027 0.000 1.188 271 V HN 0.653 nan 8.190 nan 0.000 0.458 272 C N 2.234 121.414 119.300 -0.199 0.000 2.802 272 C HA 0.922 5.380 4.460 -0.003 0.000 0.307 272 C C -0.854 173.894 174.990 -0.402 0.000 1.222 272 C CA -0.717 58.123 59.018 -0.296 0.000 1.580 272 C CB 0.576 28.265 27.740 -0.084 0.000 2.119 272 C HN 1.409 nan 8.230 nan 0.000 0.479 273 L N 2.930 123.826 121.223 -0.544 0.000 2.505 273 L HA 0.726 5.064 4.340 -0.003 0.000 0.266 273 L C -0.988 175.758 176.870 -0.207 0.000 0.954 273 L CA -0.022 54.643 54.840 -0.293 0.000 0.852 273 L CB 1.401 43.302 42.059 -0.263 0.000 1.282 273 L HN 1.023 nan 8.230 nan 0.000 0.403 274 C N 3.767 123.070 119.300 0.006 0.000 2.281 274 C HA 0.658 5.117 4.460 -0.003 0.000 0.325 274 C C 0.008 175.026 174.990 0.048 0.000 1.282 274 C CA -0.479 58.629 59.018 0.149 0.000 1.640 274 C CB 0.776 28.678 27.740 0.269 0.000 2.288 274 C HN 0.786 nan 8.230 nan 0.000 0.507 275 Q N 1.329 121.148 119.800 0.032 0.000 2.274 275 Q HA 0.611 4.949 4.340 -0.003 0.000 0.260 275 Q C -0.358 175.607 176.000 -0.058 0.000 0.974 275 Q CA -0.079 55.683 55.803 -0.069 0.000 0.876 275 Q CB 2.153 30.843 28.738 -0.081 0.000 1.297 275 Q HN 0.770 nan 8.270 nan 0.000 0.446 276 S N 0.753 116.321 115.700 -0.221 0.000 2.600 276 S HA 0.529 4.998 4.470 -0.003 0.000 0.300 276 S C -1.127 173.241 174.600 -0.387 0.000 1.087 276 S CA -0.284 57.792 58.200 -0.207 0.000 0.965 276 S CB 0.627 63.659 63.200 -0.280 0.000 1.089 276 S HN 0.644 nan 8.310 nan 0.000 0.496 277 Y N 0.993 121.216 120.300 -0.128 0.000 2.717 277 Y HA 0.462 5.010 4.550 -0.003 0.000 0.250 277 Y C 1.050 176.796 175.900 -0.257 0.000 1.149 277 Y CA -0.104 57.915 58.100 -0.135 0.000 1.211 277 Y CB 0.150 38.561 38.460 -0.081 0.000 1.289 277 Y HN 0.766 nan 8.280 nan 0.000 0.552 281 M N -0.059 119.628 119.600 0.144 0.000 2.346 281 M HA 0.284 4.762 4.480 -0.003 0.000 0.417 281 M C 0.607 176.871 176.300 -0.060 0.000 1.015 281 M CA 0.649 56.041 55.300 0.153 0.000 0.968 281 M CB 1.135 33.783 32.600 0.081 0.000 1.859 281 M HN 0.267 nan 8.290 nan 0.000 0.623 282 G N 1.626 110.290 108.800 -0.226 0.000 2.233 282 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.270 282 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.270 282 G C 0.448 175.171 174.900 -0.294 0.000 1.011 282 G CA 0.447 45.363 45.100 -0.308 0.000 0.762 282 G HN 0.516 nan 8.290 nan 0.000 0.511 283 L N -1.357 119.660 121.223 -0.344 0.000 2.599 283 L HA 0.126 4.464 4.340 -0.003 0.000 0.230 283 L C 2.415 179.204 176.870 -0.135 0.000 1.141 283 L CA -0.074 54.656 54.840 -0.183 0.000 0.877 283 L CB -0.440 41.541 42.059 -0.129 0.000 1.009 283 L HN 0.324 nan 8.230 nan 0.000 0.447 284 Y N 0.904 121.208 120.300 0.006 0.000 1.521 284 Y HA -0.431 4.118 4.550 -0.003 0.000 0.107 284 Y C 2.231 178.130 175.900 -0.002 0.000 0.782 284 Y CA 1.805 59.908 58.100 0.006 0.000 0.495 284 Y CB -1.797 36.679 38.460 0.027 0.000 0.551 284 Y HN 0.207 nan 8.280 nan 0.000 0.735 285 G N -0.767 108.139 108.800 0.178 0.000 3.233 285 G HA2 0.111 4.070 3.960 -0.003 0.000 0.227 285 G HA3 0.111 4.070 3.960 -0.003 0.000 0.227 285 G C 0.892 175.809 174.900 0.028 0.000 1.175 285 G CA 0.346 45.500 45.100 0.091 0.000 0.781 285 G HN 0.504 nan 8.290 nan 0.000 0.542 286 E N 0.803 121.004 120.200 0.001 0.000 2.498 286 E HA 0.049 4.398 4.350 -0.003 0.000 0.203 286 E C 0.090 176.648 176.600 -0.071 0.000 1.013 286 E CA -0.362 56.012 56.400 -0.044 0.000 0.927 286 E CB 0.601 30.262 29.700 -0.065 0.000 1.012 286 E HN 0.166 nan 8.360 nan 0.000 0.482 287 R N 0.196 120.667 120.500 -0.048 0.000 2.730 287 R HA -0.118 4.220 4.340 -0.003 0.000 0.290 287 R C -0.817 175.430 176.300 -0.089 0.000 0.964 287 R CA 0.233 56.300 56.100 -0.054 0.000 0.782 287 R CB -2.807 27.452 30.300 -0.069 0.000 2.060 287 R HN -0.063 nan 8.270 nan 0.000 0.503 288 V N 1.108 120.986 119.914 -0.061 0.000 2.409 288 V HA 0.846 4.965 4.120 -0.003 0.000 0.290 288 V C 0.986 177.161 176.094 0.134 0.000 1.017 288 V CA 0.019 62.260 62.300 -0.098 0.000 0.841 288 V CB 2.122 33.825 31.823 -0.200 0.000 1.003 288 V HN 0.810 nan 8.190 nan 0.000 0.426 289 G N 2.788 111.688 108.800 0.167 0.000 2.870 289 G HA2 0.964 4.923 3.960 -0.003 0.000 0.299 289 G HA3 0.964 4.923 3.960 -0.003 0.000 0.299 289 G C -1.322 173.837 174.900 0.432 0.000 1.324 289 G CA -0.209 45.106 45.100 0.358 0.000 0.808 289 G HN 1.188 nan 8.290 nan 0.000 0.535 290 A N -1.249 121.790 122.820 0.365 0.000 2.604 290 A HA 0.733 5.051 4.320 -0.003 0.000 0.295 290 A C -2.097 175.653 177.584 0.276 0.000 1.067 290 A CA -0.514 51.726 52.037 0.339 0.000 0.683 290 A CB 1.641 20.823 19.000 0.302 0.000 1.281 290 A HN 1.551 nan 8.150 nan 0.000 0.407 291 F N 0.874 120.877 119.950 0.088 0.000 2.546 291 F HA 0.822 5.347 4.527 -0.003 0.000 0.320 291 F C -0.216 175.586 175.800 0.002 0.000 1.076 291 F CA -0.035 57.978 58.000 0.022 0.000 0.928 291 F CB 2.467 41.482 39.000 0.025 0.000 1.189 291 F HN 0.528 nan 8.300 nan 0.000 0.465 292 T N 4.584 118.569 114.554 -0.948 0.000 2.952 292 T HA 0.592 4.941 4.350 -0.003 0.000 0.305 292 T C -1.520 172.733 174.700 -0.745 0.000 1.064 292 T CA -0.570 61.194 62.100 -0.560 0.000 1.008 292 T CB 1.715 70.414 68.868 -0.282 0.000 1.078 292 T HN 0.402 nan 8.240 nan 0.000 0.459 293 V N 3.066 122.737 119.914 -0.404 0.000 2.604 293 V HA 0.596 4.714 4.120 -0.003 0.000 0.305 293 V C -0.181 175.875 176.094 -0.064 0.000 1.043 293 V CA -0.826 61.325 62.300 -0.247 0.000 0.888 293 V CB 1.980 33.693 31.823 -0.183 0.000 0.995 293 V HN 0.711 nan 8.190 nan 0.000 0.429 294 V N 3.045 122.948 119.914 -0.019 0.000 2.532 294 V HA 0.522 4.641 4.120 -0.003 0.000 0.295 294 V C -0.023 176.108 176.094 0.062 0.000 1.041 294 V CA -0.186 62.132 62.300 0.030 0.000 0.926 294 V CB 1.562 33.374 31.823 -0.018 0.000 0.992 294 V HN 1.056 nan 8.190 nan 0.000 0.457 295 C N 2.913 122.252 119.300 0.065 0.000 2.848 295 C HA 0.393 4.851 4.460 -0.003 0.000 0.317 295 C C 1.744 176.767 174.990 0.055 0.000 1.260 295 C CA -0.943 58.115 59.018 0.067 0.000 1.656 295 C CB 1.989 29.755 27.740 0.042 0.000 2.174 295 C HN 1.025 nan 8.230 nan 0.000 0.479 296 K N 0.369 120.803 120.400 0.056 0.000 2.063 296 K HA -0.145 4.174 4.320 -0.003 0.000 0.208 296 K C 0.162 176.779 176.600 0.028 0.000 1.048 296 K CA 2.253 58.565 56.287 0.040 0.000 0.928 296 K CB 0.087 32.612 32.500 0.042 0.000 0.713 296 K HN 0.922 nan 8.250 nan 0.000 0.442 297 D N -4.072 116.343 120.400 0.024 0.000 2.664 297 D HA 0.292 4.930 4.640 -0.003 0.000 0.292 297 D C 0.148 176.445 176.300 -0.005 0.000 1.214 297 D CA -0.244 53.763 54.000 0.012 0.000 0.932 297 D CB 0.705 41.510 40.800 0.009 0.000 1.420 297 D HN -0.103 nan 8.370 nan 0.000 0.471 298 A N -0.291 122.520 122.820 -0.015 0.000 1.877 298 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 298 A C 1.843 179.398 177.584 -0.049 0.000 1.186 298 A CA 1.765 53.776 52.037 -0.043 0.000 0.620 298 A CB -0.911 18.067 19.000 -0.037 0.000 0.822 298 A HN 0.662 nan 8.150 nan 0.000 0.443 299 E N -0.016 120.167 120.200 -0.029 0.000 2.110 299 E HA -0.230 4.119 4.350 -0.003 0.000 0.193 299 E C 1.971 178.557 176.600 -0.024 0.000 0.988 299 E CA 1.540 57.925 56.400 -0.026 0.000 0.804 299 E CB -0.205 29.487 29.700 -0.013 0.000 0.745 299 E HN 0.802 nan 8.360 nan 0.000 0.458 300 E N -0.234 119.958 120.200 -0.013 0.000 2.152 300 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 300 E C 1.918 178.506 176.600 -0.019 0.000 0.983 300 E CA 0.790 57.189 56.400 -0.002 0.000 0.818 300 E CB -0.062 29.652 29.700 0.023 0.000 0.758 300 E HN 0.234 nan 8.360 nan 0.000 0.467 301 A N 1.552 124.345 122.820 -0.045 0.000 1.933 301 A HA -0.200 4.119 4.320 -0.003 0.000 0.218 301 A C 2.030 179.554 177.584 -0.100 0.000 1.175 301 A CA 1.588 53.571 52.037 -0.090 0.000 0.628 301 A CB -0.338 18.568 19.000 -0.155 0.000 0.814 301 A HN 0.163 nan 8.150 nan 0.000 0.444 302 K N -0.557 119.791 120.400 -0.086 0.000 2.063 302 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 302 K C 2.342 178.909 176.600 -0.054 0.000 1.048 302 K CA 1.564 57.807 56.287 -0.073 0.000 0.928 302 K CB -0.207 32.258 32.500 -0.058 0.000 0.713 302 K HN 0.415 nan 8.250 nan 0.000 0.442 303 R N 0.457 120.932 120.500 -0.043 0.000 2.082 303 R HA -0.120 4.219 4.340 -0.003 0.000 0.234 303 R C 2.358 178.630 176.300 -0.047 0.000 1.136 303 R CA 1.508 57.585 56.100 -0.039 0.000 0.935 303 R CB -0.676 29.607 30.300 -0.030 0.000 0.842 303 R HN 0.008 nan 8.270 nan 0.000 0.430 304 V N 1.478 121.368 119.914 -0.039 0.000 2.392 304 V HA -0.278 3.841 4.120 -0.003 0.000 0.249 304 V C 2.394 178.457 176.094 -0.052 0.000 1.059 304 V CA 2.100 64.383 62.300 -0.029 0.000 1.051 304 V CB -0.557 31.222 31.823 -0.075 0.000 0.658 304 V HN 0.450 nan 8.190 nan 0.000 0.455 305 E N 0.765 120.925 120.200 -0.067 0.000 2.051 305 E HA -0.259 4.089 4.350 -0.003 0.000 0.192 305 E C 2.359 178.950 176.600 -0.016 0.000 0.991 305 E CA 1.774 58.139 56.400 -0.058 0.000 0.799 305 E CB -0.236 29.416 29.700 -0.079 0.000 0.748 305 E HN 0.713 nan 8.360 nan 0.000 0.449 306 S N -0.033 115.659 115.700 -0.014 0.000 2.400 306 S HA -0.191 4.278 4.470 -0.003 0.000 0.232 306 S C 1.916 176.541 174.600 0.041 0.000 1.025 306 S CA 1.115 59.317 58.200 0.004 0.000 0.993 306 S CB -0.166 63.032 63.200 -0.004 0.000 0.808 306 S HN 0.278 nan 8.310 nan 0.000 0.478 307 Q N 0.679 120.515 119.800 0.061 0.000 2.302 307 Q HA 0.298 4.636 4.340 -0.003 0.000 0.202 307 Q C 2.300 178.455 176.000 0.259 0.000 0.936 307 Q CA 0.524 56.421 55.803 0.156 0.000 0.886 307 Q CB -0.420 28.313 28.738 -0.008 0.000 0.986 307 Q HN 0.558 nan 8.270 nan 0.000 0.487 308 L N 0.448 121.787 121.223 0.193 0.000 2.093 308 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 308 L C 2.332 179.254 176.870 0.087 0.000 1.085 308 L CA 1.077 56.015 54.840 0.163 0.000 0.755 308 L CB -0.214 41.878 42.059 0.055 0.000 0.904 308 L HN 0.116 nan 8.230 nan 0.000 0.435 309 K N 0.306 120.736 120.400 0.049 0.000 2.063 309 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 309 K C 1.957 178.559 176.600 0.003 0.000 1.048 309 K CA 1.444 57.736 56.287 0.008 0.000 0.928 309 K CB -0.142 32.356 32.500 -0.003 0.000 0.713 309 K HN 0.212 nan 8.250 nan 0.000 0.442 310 I N 0.569 121.166 120.570 0.046 0.000 2.614 310 I HA -0.227 3.941 4.170 -0.003 0.000 0.258 310 I C 1.800 177.942 176.117 0.040 0.000 1.189 310 I CA 0.839 62.165 61.300 0.044 0.000 1.462 310 I CB 0.027 38.078 38.000 0.084 0.000 1.092 310 I HN 0.136 nan 8.210 nan 0.000 0.442 311 L N -0.185 121.082 121.223 0.074 0.000 2.209 311 L HA -0.047 4.291 4.340 -0.003 0.000 0.207 311 L C 2.298 179.145 176.870 -0.039 0.000 1.094 311 L CA 0.897 55.768 54.840 0.052 0.000 0.790 311 L CB -0.037 42.107 42.059 0.141 0.000 0.932 311 L HN 0.153 nan 8.230 nan 0.000 0.447 312 I N -0.744 119.770 120.570 -0.093 0.000 2.333 312 I HA -0.236 3.932 4.170 -0.003 0.000 0.246 312 I C 2.687 178.588 176.117 -0.360 0.000 1.106 312 I CA 0.746 61.883 61.300 -0.273 0.000 1.411 312 I CB -0.179 37.653 38.000 -0.279 0.000 1.082 312 I HN 0.177 nan 8.210 nan 0.000 0.420 313 R N 1.354 121.721 120.500 -0.222 0.000 2.113 313 R HA -0.189 4.149 4.340 -0.003 0.000 0.244 313 R C -0.868 175.325 176.300 -0.179 0.000 1.142 313 R CA 2.046 58.026 56.100 -0.201 0.000 0.953 313 R CB -1.044 29.183 30.300 -0.121 0.000 0.860 313 R HN 0.248 nan 8.270 nan 0.000 0.438 314 P HA 0.030 nan 4.420 nan 0.000 0.249 314 P C 0.553 177.809 177.300 -0.072 0.000 1.229 314 P CA 0.706 63.756 63.100 -0.085 0.000 0.788 314 P CB 0.204 31.870 31.700 -0.057 0.000 1.072 315 L N -1.381 119.769 121.223 -0.120 0.000 2.130 315 L HA 0.007 4.345 4.340 -0.003 0.000 0.200 315 L C 1.493 178.406 176.870 0.071 0.000 1.075 315 L CA 1.310 56.132 54.840 -0.031 0.000 0.768 315 L CB -0.271 41.780 42.059 -0.013 0.000 0.933 315 L HN 0.060 nan 8.230 nan 0.000 0.451 316 Y N -5.742 114.547 120.300 -0.018 0.000 2.957 316 Y HA 0.422 4.970 4.550 -0.003 0.000 0.274 316 Y C 1.015 176.897 175.900 -0.030 0.000 1.065 316 Y CA -0.032 58.057 58.100 -0.019 0.000 1.273 316 Y CB -0.080 38.373 38.460 -0.012 0.000 1.358 316 Y HN -0.023 nan 8.280 nan 0.000 0.585 317 S N 0.655 116.215 115.700 -0.233 0.000 1.552 317 S HA -0.332 4.136 4.470 -0.003 0.000 0.237 317 S C -0.060 174.428 174.600 -0.187 0.000 0.756 317 S CA 2.123 60.206 58.200 -0.194 0.000 1.349 317 S CB -1.497 61.618 63.200 -0.142 0.000 1.675 317 S HN 0.960 nan 8.310 nan 0.000 0.517 318 N N 1.328 120.031 118.700 0.005 0.000 2.710 318 N HA 0.670 5.408 4.740 -0.003 0.000 0.257 318 N C -3.569 172.147 175.510 0.343 0.000 1.327 318 N CA -1.619 51.499 53.050 0.113 0.000 0.861 318 N CB 1.203 39.704 38.487 0.025 0.000 1.532 318 N HN 0.234 nan 8.380 nan 0.000 0.499 319 P HA 0.467 nan 4.420 nan 0.000 0.278 319 P C -2.741 174.572 177.300 0.023 0.000 1.266 319 P CA -1.362 61.828 63.100 0.149 0.000 0.807 319 P CB -0.152 31.599 31.700 0.086 0.000 1.094 320 P HA 0.154 nan 4.420 nan 0.000 0.279 320 P C 0.712 177.949 177.300 -0.105 0.000 1.239 320 P CA -0.396 62.661 63.100 -0.072 0.000 0.789 320 P CB 0.417 32.058 31.700 -0.098 0.000 0.933 321 L N 3.595 124.771 121.223 -0.078 0.000 2.023 321 L HA -0.117 4.222 4.340 -0.003 0.000 0.205 321 L C 1.976 178.769 176.870 -0.129 0.000 1.073 321 L CA 1.969 56.753 54.840 -0.093 0.000 0.745 321 L CB -1.665 40.358 42.059 -0.059 0.000 0.900 321 L HN 0.353 nan 8.230 nan 0.000 0.435 322 N N -0.496 118.138 118.700 -0.110 0.000 2.037 322 N HA -0.190 4.548 4.740 -0.003 0.000 0.196 322 N C 1.852 177.273 175.510 -0.147 0.000 1.034 322 N CA 2.018 55.002 53.050 -0.110 0.000 0.861 322 N CB -0.701 37.735 38.487 -0.085 0.000 1.039 322 N HN 0.431 nan 8.380 nan 0.000 0.427 323 G N -0.727 107.967 108.800 -0.177 0.000 2.422 323 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.218 323 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.218 323 G C 1.533 176.246 174.900 -0.312 0.000 1.146 323 G CA 1.045 46.014 45.100 -0.218 0.000 0.769 323 G HN 0.531 nan 8.290 nan 0.000 0.547 324 A N 0.594 123.180 122.820 -0.388 0.000 1.872 324 A HA 0.108 4.426 4.320 -0.003 0.000 0.214 324 A C 2.382 179.793 177.584 -0.288 0.000 1.187 324 A CA 1.495 53.191 52.037 -0.568 0.000 0.614 324 A CB -0.387 18.235 19.000 -0.629 0.000 0.826 324 A HN 0.315 nan 8.150 nan 0.000 0.442 325 R N -0.471 119.912 120.500 -0.194 0.000 2.097 325 R HA -0.170 4.169 4.340 -0.003 0.000 0.236 325 R C 2.012 178.239 176.300 -0.122 0.000 1.135 325 R CA 2.009 58.037 56.100 -0.120 0.000 0.934 325 R CB -0.661 29.580 30.300 -0.098 0.000 0.846 325 R HN 0.575 nan 8.270 nan 0.000 0.431 326 I N 0.342 120.827 120.570 -0.142 0.000 2.113 326 I HA -0.374 3.795 4.170 -0.003 0.000 0.242 326 I C 2.504 178.507 176.117 -0.190 0.000 1.057 326 I CA 1.805 63.015 61.300 -0.150 0.000 1.314 326 I CB -0.376 37.532 38.000 -0.154 0.000 1.022 326 I HN 0.303 nan 8.210 nan 0.000 0.408 327 A N 0.022 122.701 122.820 -0.235 0.000 2.014 327 A HA 0.001 4.320 4.320 -0.003 0.000 0.218 327 A C 2.440 179.909 177.584 -0.191 0.000 1.163 327 A CA 1.499 53.354 52.037 -0.303 0.000 0.652 327 A CB -0.670 18.068 19.000 -0.437 0.000 0.808 327 A HN 0.460 nan 8.150 nan 0.000 0.449 328 A N -0.761 122.019 122.820 -0.067 0.000 1.872 328 A HA -0.015 4.303 4.320 -0.003 0.000 0.214 328 A C 2.294 179.835 177.584 -0.072 0.000 1.187 328 A CA 2.088 54.107 52.037 -0.029 0.000 0.614 328 A CB -1.189 17.834 19.000 0.038 0.000 0.826 328 A HN 0.396 nan 8.150 nan 0.000 0.442 329 T N 0.719 115.225 114.554 -0.080 0.000 2.652 329 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 329 T C 1.822 176.473 174.700 -0.082 0.000 1.039 329 T CA 1.647 63.706 62.100 -0.069 0.000 1.153 329 T CB -0.501 68.327 68.868 -0.067 0.000 0.863 329 T HN 0.395 nan 8.240 nan 0.000 0.428 330 I N 0.583 121.075 120.570 -0.131 0.000 2.151 330 I HA -0.187 3.982 4.170 -0.003 0.000 0.243 330 I C 2.336 178.382 176.117 -0.118 0.000 1.080 330 I CA 1.448 62.661 61.300 -0.145 0.000 1.339 330 I CB -0.379 37.443 38.000 -0.296 0.000 1.039 330 I HN 0.189 nan 8.210 nan 0.000 0.409 331 L N -0.022 121.102 121.223 -0.166 0.000 2.109 331 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 331 L C 2.453 179.296 176.870 -0.045 0.000 1.086 331 L CA 1.670 56.439 54.840 -0.118 0.000 0.760 331 L CB -0.576 41.382 42.059 -0.169 0.000 0.910 331 L HN 0.402 nan 8.230 nan 0.000 0.437 332 T N -5.005 109.521 114.554 -0.048 0.000 3.107 332 T HA 0.018 4.367 4.350 -0.003 0.000 0.249 332 T C 0.843 175.537 174.700 -0.011 0.000 1.096 332 T CA 0.145 62.229 62.100 -0.026 0.000 1.012 332 T CB 0.067 68.919 68.868 -0.027 0.000 0.977 332 T HN 0.107 nan 8.240 nan 0.000 0.527 333 S N 1.892 117.588 115.700 -0.006 0.000 2.406 333 S HA 0.450 4.919 4.470 -0.003 0.000 0.224 333 S C -2.021 172.592 174.600 0.021 0.000 1.426 333 S CA -1.479 56.723 58.200 0.004 0.000 1.179 333 S CB 1.137 64.335 63.200 -0.004 0.000 1.042 333 S HN -0.033 nan 8.310 nan 0.000 0.479 334 P HA -0.160 nan 4.420 nan 0.000 0.218 334 P C 0.838 178.166 177.300 0.046 0.000 1.152 334 P CA 1.275 64.396 63.100 0.035 0.000 0.857 334 P CB 0.153 31.867 31.700 0.024 0.000 0.787 335 D N -0.642 119.781 120.400 0.038 0.000 2.081 335 D HA -0.119 4.519 4.640 -0.003 0.000 0.194 335 D C 2.147 178.485 176.300 0.064 0.000 0.986 335 D CA 1.047 55.073 54.000 0.043 0.000 0.837 335 D CB -0.949 39.870 40.800 0.032 0.000 0.985 335 D HN 0.127 nan 8.370 nan 0.000 0.448 336 L N 0.702 121.961 121.223 0.060 0.000 2.089 336 L HA -0.224 4.114 4.340 -0.003 0.000 0.213 336 L C 2.689 179.645 176.870 0.143 0.000 1.079 336 L CA 1.101 55.989 54.840 0.080 0.000 0.758 336 L CB -0.369 41.714 42.059 0.040 0.000 0.891 336 L HN 0.080 nan 8.230 nan 0.000 0.433 337 R N 0.831 121.413 120.500 0.136 0.000 2.082 337 R HA -0.227 4.111 4.340 -0.003 0.000 0.228 337 R C 2.406 178.855 176.300 0.250 0.000 1.140 337 R CA 1.960 58.201 56.100 0.235 0.000 0.920 337 R CB -0.345 30.056 30.300 0.169 0.000 0.828 337 R HN 0.166 nan 8.270 nan 0.000 0.430 338 K N 0.667 121.147 120.400 0.134 0.000 2.090 338 K HA -0.346 3.972 4.320 -0.003 0.000 0.218 338 K C 2.050 178.692 176.600 0.071 0.000 1.055 338 K CA 2.483 58.816 56.287 0.077 0.000 0.941 338 K CB -0.378 32.153 32.500 0.051 0.000 0.722 338 K HN 0.433 nan 8.250 nan 0.000 0.458 339 Q N -0.451 119.409 119.800 0.100 0.000 1.948 339 Q HA -0.230 4.108 4.340 -0.003 0.000 0.205 339 Q C 1.967 178.044 176.000 0.129 0.000 0.992 339 Q CA 2.374 58.236 55.803 0.098 0.000 0.849 339 Q CB -0.548 28.252 28.738 0.103 0.000 0.918 339 Q HN 0.552 nan 8.270 nan 0.000 0.421 340 W N 0.944 122.253 121.300 0.016 0.000 2.262 340 W HA -0.318 4.340 4.660 -0.003 0.000 0.331 340 W C 1.701 178.233 176.519 0.023 0.000 1.315 340 W CA 2.089 59.444 57.345 0.018 0.000 1.302 340 W CB -0.795 28.675 29.460 0.017 0.000 1.128 340 W HN 0.352 nan 8.180 nan 0.000 0.482 341 L N 0.505 121.578 121.223 -0.250 0.000 2.201 341 L HA -0.163 4.176 4.340 -0.003 0.000 0.212 341 L C 2.624 179.307 176.870 -0.313 0.000 1.105 341 L CA 1.996 56.520 54.840 -0.527 0.000 0.775 341 L CB -0.966 40.910 42.059 -0.305 0.000 0.913 341 L HN 0.169 nan 8.230 nan 0.000 0.440 342 Q N -0.846 118.861 119.800 -0.155 0.000 2.049 342 Q HA -0.181 4.158 4.340 -0.003 0.000 0.198 342 Q C 2.016 177.957 176.000 -0.098 0.000 0.971 342 Q CA 1.457 57.200 55.803 -0.100 0.000 0.833 342 Q CB -0.128 28.588 28.738 -0.036 0.000 0.896 342 Q HN 0.503 nan 8.270 nan 0.000 0.434 343 E N 0.218 120.381 120.200 -0.061 0.000 2.219 343 E HA -0.185 4.163 4.350 -0.003 0.000 0.198 343 E C 2.069 178.640 176.600 -0.047 0.000 0.998 343 E CA 1.493 57.899 56.400 0.009 0.000 0.818 343 E CB -0.107 29.659 29.700 0.110 0.000 0.741 343 E HN 0.353 nan 8.360 nan 0.000 0.477 344 V N -0.664 119.119 119.914 -0.218 0.000 2.725 344 V HA -0.049 4.069 4.120 -0.003 0.000 0.247 344 V C 2.181 178.149 176.094 -0.210 0.000 1.058 344 V CA 1.210 63.376 62.300 -0.223 0.000 1.080 344 V CB -0.134 31.470 31.823 -0.366 0.000 0.713 344 V HN 0.034 nan 8.190 nan 0.000 0.465 345 K N 1.350 121.626 120.400 -0.206 0.000 2.044 345 K HA -0.145 4.174 4.320 -0.003 0.000 0.210 345 K C 1.894 178.420 176.600 -0.124 0.000 1.049 345 K CA 2.069 58.263 56.287 -0.154 0.000 0.927 345 K CB -0.901 31.522 32.500 -0.128 0.000 0.713 345 K HN 0.614 nan 8.250 nan 0.000 0.443 346 G N 0.178 108.921 108.800 -0.095 0.000 2.882 346 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.206 346 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.206 346 G C 1.069 175.919 174.900 -0.083 0.000 1.155 346 G CA 0.013 45.072 45.100 -0.068 0.000 0.800 346 G HN 0.252 nan 8.290 nan 0.000 0.524 347 M N -0.475 119.029 119.600 -0.160 0.000 2.925 347 M HA 0.229 4.708 4.480 -0.003 0.000 0.249 347 M C 2.827 178.967 176.300 -0.267 0.000 1.439 347 M CA 0.688 55.829 55.300 -0.264 0.000 1.217 347 M CB 0.280 32.531 32.600 -0.582 0.000 1.245 347 M HN 0.193 nan 8.290 nan 0.000 0.552 348 A N 0.681 123.287 122.820 -0.357 0.000 2.024 348 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 348 A C 1.549 179.018 177.584 -0.191 0.000 1.164 348 A CA 1.996 53.823 52.037 -0.349 0.000 0.643 348 A CB -0.571 18.271 19.000 -0.262 0.000 0.806 348 A HN 0.379 nan 8.150 nan 0.000 0.451 349 D N -1.016 119.306 120.400 -0.130 0.000 2.162 349 D HA -0.061 4.578 4.640 -0.003 0.000 0.205 349 D C 2.099 178.367 176.300 -0.053 0.000 0.964 349 D CA 1.221 55.174 54.000 -0.079 0.000 0.847 349 D CB -0.298 40.464 40.800 -0.064 0.000 0.988 349 D HN 0.565 nan 8.370 nan 0.000 0.480 350 R N 0.766 121.249 120.500 -0.029 0.000 2.152 350 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 350 R C 1.755 178.042 176.300 -0.020 0.000 1.117 350 R CA 0.977 57.073 56.100 -0.007 0.000 0.981 350 R CB -0.106 30.218 30.300 0.040 0.000 0.870 350 R HN 0.093 nan 8.270 nan 0.000 0.451 351 I N 0.916 121.468 120.570 -0.030 0.000 2.333 351 I HA -0.174 3.994 4.170 -0.003 0.000 0.246 351 I C 2.258 178.344 176.117 -0.052 0.000 1.106 351 I CA 1.035 62.303 61.300 -0.053 0.000 1.411 351 I CB -0.741 37.201 38.000 -0.098 0.000 1.082 351 I HN 0.222 nan 8.210 nan 0.000 0.420 352 I N 0.783 121.319 120.570 -0.057 0.000 2.252 352 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 352 I C 2.758 178.861 176.117 -0.024 0.000 1.102 352 I CA 1.557 62.834 61.300 -0.039 0.000 1.385 352 I CB -0.866 37.109 38.000 -0.042 0.000 1.064 352 I HN 0.225 nan 8.210 nan 0.000 0.414 353 S N 1.024 116.708 115.700 -0.026 0.000 2.440 353 S HA -0.207 4.261 4.470 -0.003 0.000 0.238 353 S C 1.941 176.533 174.600 -0.012 0.000 1.010 353 S CA 1.321 59.511 58.200 -0.017 0.000 0.972 353 S CB -0.309 62.879 63.200 -0.019 0.000 0.774 353 S HN 0.432 nan 8.310 nan 0.000 0.501 354 M N -0.102 119.487 119.600 -0.018 0.000 2.492 354 M HA 0.409 4.887 4.480 -0.003 0.000 0.255 354 M C 2.034 178.327 176.300 -0.012 0.000 1.139 354 M CA 0.319 55.609 55.300 -0.016 0.000 1.096 354 M CB 0.205 32.788 32.600 -0.028 0.000 1.360 354 M HN 0.152 nan 8.290 nan 0.000 0.480 355 R N -0.909 119.583 120.500 -0.013 0.000 2.193 355 R HA -0.022 4.316 4.340 -0.003 0.000 0.213 355 R C 1.638 177.946 176.300 0.012 0.000 1.055 355 R CA 1.756 57.852 56.100 -0.007 0.000 0.995 355 R CB -0.031 30.265 30.300 -0.007 0.000 0.893 355 R HN 0.509 nan 8.270 nan 0.000 0.459 356 T N -3.050 111.513 114.554 0.016 0.000 3.021 356 T HA 0.010 4.358 4.350 -0.003 0.000 0.245 356 T C 1.719 176.440 174.700 0.035 0.000 1.028 356 T CA -0.054 62.066 62.100 0.032 0.000 1.139 356 T CB -0.056 68.826 68.868 0.024 0.000 0.884 356 T HN 0.052 nan 8.240 nan 0.000 0.457 357 Q N 0.437 120.251 119.800 0.022 0.000 2.376 357 Q HA -0.037 4.301 4.340 -0.003 0.000 0.211 357 Q C 1.991 178.011 176.000 0.034 0.000 0.986 357 Q CA 0.969 56.787 55.803 0.025 0.000 0.886 357 Q CB -0.314 28.433 28.738 0.015 0.000 0.927 357 Q HN 0.484 nan 8.270 nan 0.000 0.457 358 L N -1.264 119.978 121.223 0.031 0.000 2.102 358 L HA -0.085 4.253 4.340 -0.003 0.000 0.202 358 L C 1.974 178.898 176.870 0.090 0.000 1.076 358 L CA 0.916 55.776 54.840 0.033 0.000 0.761 358 L CB -0.129 41.923 42.059 -0.012 0.000 0.921 358 L HN -0.080 nan 8.230 nan 0.000 0.444 359 V N -0.568 119.417 119.914 0.117 0.000 2.343 359 V HA -0.262 3.857 4.120 -0.003 0.000 0.247 359 V C 2.809 179.002 176.094 0.164 0.000 1.051 359 V CA 1.783 64.219 62.300 0.227 0.000 1.036 359 V CB -1.028 30.930 31.823 0.226 0.000 0.654 359 V HN 0.680 nan 8.190 nan 0.000 0.451 360 S N 1.285 117.042 115.700 0.095 0.000 2.370 360 S HA -0.254 4.214 4.470 -0.003 0.000 0.226 360 S C 1.696 176.325 174.600 0.048 0.000 1.033 360 S CA 2.140 60.375 58.200 0.057 0.000 1.011 360 S CB -0.582 62.641 63.200 0.039 0.000 0.852 360 S HN 0.639 nan 8.310 nan 0.000 0.457 361 N N 0.867 119.602 118.700 0.059 0.000 2.521 361 N HA 0.196 4.935 4.740 -0.003 0.000 0.188 361 N C 0.850 176.391 175.510 0.050 0.000 1.146 361 N CA 0.389 53.468 53.050 0.048 0.000 0.893 361 N CB -0.178 38.342 38.487 0.055 0.000 0.975 361 N HN 0.473 nan 8.380 nan 0.000 0.451 362 L N -0.808 120.478 121.223 0.105 0.000 2.693 362 L HA 0.213 4.551 4.340 -0.003 0.000 0.235 362 L C 1.563 178.406 176.870 -0.045 0.000 1.127 362 L CA 0.198 55.121 54.840 0.139 0.000 0.914 362 L CB 0.342 42.768 42.059 0.612 0.000 1.193 362 L HN -0.006 nan 8.230 nan 0.000 0.502 363 K N 0.251 120.628 120.400 -0.038 0.000 2.240 363 K HA 0.079 4.397 4.320 -0.003 0.000 0.202 363 K C 1.580 178.125 176.600 -0.091 0.000 1.053 363 K CA 0.324 56.563 56.287 -0.081 0.000 0.973 363 K CB 0.273 32.746 32.500 -0.045 0.000 0.924 363 K HN 0.071 nan 8.250 nan 0.000 0.477 364 K N 1.182 121.547 120.400 -0.059 0.000 2.519 364 K HA -0.029 4.289 4.320 -0.003 0.000 0.196 364 K C 0.137 176.676 176.600 -0.101 0.000 1.041 364 K CA 0.762 57.017 56.287 -0.054 0.000 0.954 364 K CB 0.096 32.588 32.500 -0.014 0.000 0.774 364 K HN 0.108 nan 8.250 nan 0.000 0.480 365 E N 0.089 120.172 120.200 -0.194 0.000 2.207 365 E HA 0.204 4.552 4.350 -0.003 0.000 0.270 365 E C -0.053 176.247 176.600 -0.500 0.000 0.927 365 E CA -0.456 55.666 56.400 -0.463 0.000 0.799 365 E CB 1.858 31.209 29.700 -0.581 0.000 1.172 365 E HN 0.160 nan 8.360 nan 0.000 0.404 366 G N 1.097 109.540 108.800 -0.596 0.000 4.403 366 G HA2 0.231 4.189 3.960 -0.003 0.000 0.297 366 G HA3 0.231 4.189 3.960 -0.003 0.000 0.297 366 G C -0.044 174.824 174.900 -0.053 0.000 1.325 366 G CA -0.153 44.819 45.100 -0.213 0.000 1.378 366 G HN 0.185 nan 8.290 nan 0.000 0.595 367 S N -0.597 115.028 115.700 -0.127 0.000 2.578 367 S HA 0.491 4.960 4.470 -0.003 0.000 0.301 367 S C 1.407 175.856 174.600 -0.252 0.000 1.091 367 S CA -0.183 57.988 58.200 -0.048 0.000 1.032 367 S CB 1.744 65.018 63.200 0.124 0.000 1.064 367 S HN 0.526 nan 8.310 nan 0.000 0.508 368 S N 1.075 116.607 115.700 -0.281 0.000 2.492 368 S HA 0.150 4.618 4.470 -0.003 0.000 0.218 368 S C 0.381 174.734 174.600 -0.412 0.000 1.016 368 S CA 0.045 58.054 58.200 -0.319 0.000 0.916 368 S CB -0.461 62.577 63.200 -0.269 0.000 0.791 368 S HN 0.775 nan 8.310 nan 0.000 0.513 369 H N 2.429 121.186 119.070 -0.521 0.000 2.929 369 H HA 0.221 4.776 4.556 -0.003 0.000 0.358 369 H C 0.418 175.357 175.328 -0.648 0.000 1.111 369 H CA 0.311 56.071 56.048 -0.480 0.000 1.409 369 H CB 0.314 29.933 29.762 -0.238 0.000 1.373 369 H HN 0.234 nan 8.280 nan 0.000 0.610 370 N N 2.005 120.677 118.700 -0.047 0.000 2.497 370 N HA -0.081 4.658 4.740 -0.003 0.000 0.268 370 N C -0.910 174.748 175.510 0.246 0.000 1.171 370 N CA 0.042 53.082 53.050 -0.016 0.000 0.948 370 N CB 0.332 38.827 38.487 0.013 0.000 1.069 370 N HN 0.537 nan 8.380 nan 0.000 0.460 371 W N 1.620 122.859 121.300 -0.101 0.000 1.686 371 W HA 0.197 4.856 4.660 -0.003 0.000 0.263 371 W C 0.959 177.477 176.519 -0.002 0.000 0.860 371 W CA -0.270 57.037 57.345 -0.063 0.000 1.635 371 W CB -0.562 28.951 29.460 0.089 0.000 0.998 371 W HN 0.671 nan 8.180 nan 0.000 0.464 372 Q N -0.693 119.166 119.800 0.097 0.000 2.291 372 Q HA -0.188 4.150 4.340 -0.003 0.000 0.206 372 Q C 1.670 177.772 176.000 0.171 0.000 0.976 372 Q CA 1.853 57.721 55.803 0.109 0.000 0.875 372 Q CB -0.634 28.128 28.738 0.039 0.000 0.927 372 Q HN 0.574 nan 8.270 nan 0.000 0.450 373 H N 0.892 120.015 119.070 0.089 0.000 2.321 373 H HA -0.061 4.493 4.556 -0.003 0.000 0.300 373 H C 2.043 177.401 175.328 0.050 0.000 1.087 373 H CA 0.938 57.025 56.048 0.066 0.000 1.319 373 H CB -0.469 29.338 29.762 0.075 0.000 1.379 373 H HN 0.131 nan 8.280 nan 0.000 0.501 374 I N 1.925 122.687 120.570 0.319 0.000 2.462 374 I HA -0.254 3.914 4.170 -0.003 0.000 0.259 374 I C 2.154 178.318 176.117 0.079 0.000 1.156 374 I CA 1.958 63.297 61.300 0.065 0.000 1.417 374 I CB -0.385 37.605 38.000 -0.017 0.000 1.088 374 I HN 0.605 nan 8.210 nan 0.000 0.442 375 T N -5.240 109.385 114.554 0.117 0.000 2.975 375 T HA 0.094 4.442 4.350 -0.003 0.000 0.257 375 T C 1.170 175.913 174.700 0.071 0.000 1.003 375 T CA -0.223 61.924 62.100 0.078 0.000 0.932 375 T CB 0.109 69.024 68.868 0.078 0.000 1.087 375 T HN 0.115 nan 8.240 nan 0.000 0.512 376 D N 1.499 121.956 120.400 0.095 0.000 2.347 376 D HA 0.105 4.744 4.640 -0.003 0.000 0.213 376 D C 0.678 177.026 176.300 0.081 0.000 0.985 376 D CA 0.388 54.436 54.000 0.079 0.000 0.879 376 D CB 0.266 41.120 40.800 0.090 0.000 0.919 376 D HN 0.563 nan 8.370 nan 0.000 0.526 377 Q N 0.323 120.177 119.800 0.091 0.000 2.259 377 Q HA 0.446 4.784 4.340 -0.003 0.000 0.246 377 Q C -0.027 176.013 176.000 0.066 0.000 0.920 377 Q CA -0.117 55.739 55.803 0.088 0.000 0.895 377 Q CB 2.136 30.928 28.738 0.090 0.000 1.220 377 Q HN 0.045 nan 8.270 nan 0.000 0.439 378 I N 0.924 121.538 120.570 0.073 0.000 2.530 378 I HA 0.607 4.776 4.170 -0.003 0.000 0.297 378 I C 0.547 176.687 176.117 0.039 0.000 1.011 378 I CA -0.610 60.725 61.300 0.058 0.000 1.107 378 I CB 1.428 39.477 38.000 0.082 0.000 1.285 378 I HN 0.844 nan 8.210 nan 0.000 0.436 379 G N 5.206 114.010 108.800 0.008 0.000 2.828 379 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.463 379 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.463 379 G C 0.330 175.207 174.900 -0.038 0.000 1.394 379 G CA 0.088 45.182 45.100 -0.010 0.000 0.862 379 G HN 0.944 nan 8.290 nan 0.000 0.540 380 M N -1.647 117.922 119.600 -0.052 0.000 2.686 380 M HA 0.518 4.997 4.480 -0.003 0.000 0.246 380 M C -0.078 176.016 176.300 -0.344 0.000 1.096 380 M CA 1.152 56.344 55.300 -0.180 0.000 1.076 380 M CB 0.007 32.537 32.600 -0.118 0.000 1.504 380 M HN 0.259 nan 8.290 nan 0.000 0.524 381 F N 1.135 121.088 119.950 0.004 0.000 2.460 381 F HA 0.467 4.993 4.527 -0.003 0.000 0.341 381 F C -0.506 175.318 175.800 0.040 0.000 1.130 381 F CA -1.894 56.119 58.000 0.023 0.000 0.962 381 F CB 1.481 40.483 39.000 0.003 0.000 1.171 381 F HN 0.120 nan 8.300 nan 0.000 0.436 382 C N 5.910 125.380 119.300 0.283 0.000 2.340 382 C HA 0.606 5.064 4.460 -0.003 0.000 0.323 382 C C -0.644 174.490 174.990 0.240 0.000 1.260 382 C CA -0.916 58.207 59.018 0.175 0.000 1.464 382 C CB -0.849 26.924 27.740 0.055 0.000 2.156 382 C HN 0.589 nan 8.230 nan 0.000 0.476 383 F N 5.499 125.423 119.950 -0.043 0.000 2.462 383 F HA 0.245 4.771 4.527 -0.003 0.000 0.360 383 F C 1.936 177.632 175.800 -0.174 0.000 1.134 383 F CA 0.393 58.338 58.000 -0.091 0.000 1.148 383 F CB 1.154 40.086 39.000 -0.114 0.000 1.147 383 F HN 0.844 nan 8.300 nan 0.000 0.550 384 T N -0.219 114.235 114.554 -0.167 0.000 2.937 384 T HA 0.240 4.589 4.350 -0.003 0.000 0.260 384 T C 1.722 176.243 174.700 -0.300 0.000 1.051 384 T CA 0.879 62.795 62.100 -0.306 0.000 1.141 384 T CB -0.121 68.588 68.868 -0.266 0.000 0.879 384 T HN 0.883 nan 8.240 nan 0.000 0.459 385 G N 1.188 109.872 108.800 -0.194 0.000 2.238 385 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.217 385 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.217 385 G C 0.042 174.888 174.900 -0.090 0.000 0.996 385 G CA -0.185 44.872 45.100 -0.071 0.000 0.632 385 G HN 0.637 nan 8.290 nan 0.000 0.503 386 L N 1.845 122.989 121.223 -0.131 0.000 2.653 386 L HA 0.105 4.444 4.340 -0.003 0.000 0.288 386 L C 1.130 177.938 176.870 -0.103 0.000 1.243 386 L CA 0.605 55.383 54.840 -0.104 0.000 0.906 386 L CB 0.194 42.181 42.059 -0.119 0.000 1.154 386 L HN 0.200 nan 8.230 nan 0.000 0.498 387 K N 4.772 125.134 120.400 -0.062 0.000 2.126 387 K HA 0.193 4.511 4.320 -0.003 0.000 0.257 387 K C -1.563 175.006 176.600 -0.051 0.000 1.007 387 K CA -1.612 54.644 56.287 -0.052 0.000 0.928 387 K CB 0.575 33.061 32.500 -0.023 0.000 1.013 387 K HN 0.237 nan 8.250 nan 0.000 0.473 388 P HA -0.188 nan 4.420 nan 0.000 0.215 388 P C 0.384 177.670 177.300 -0.024 0.000 1.153 388 P CA 1.429 64.505 63.100 -0.040 0.000 0.853 388 P CB 0.238 31.920 31.700 -0.029 0.000 0.788 389 E N 0.026 120.218 120.200 -0.014 0.000 2.085 389 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 389 E C 2.086 178.685 176.600 -0.002 0.000 0.994 389 E CA 1.268 57.666 56.400 -0.004 0.000 0.801 389 E CB -1.186 28.515 29.700 0.002 0.000 0.743 389 E HN 0.436 nan 8.360 nan 0.000 0.453 390 Q N 0.415 120.211 119.800 -0.008 0.000 2.124 390 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 390 Q C 2.297 178.288 176.000 -0.015 0.000 0.977 390 Q CA 1.439 57.238 55.803 -0.006 0.000 0.850 390 Q CB -0.237 28.492 28.738 -0.015 0.000 0.901 390 Q HN 0.171 nan 8.270 nan 0.000 0.429 391 V N 1.455 121.350 119.914 -0.031 0.000 2.295 391 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 391 V C 1.981 178.061 176.094 -0.022 0.000 1.049 391 V CA 2.024 64.302 62.300 -0.038 0.000 1.024 391 V CB -0.494 31.300 31.823 -0.049 0.000 0.648 391 V HN 0.351 nan 8.190 nan 0.000 0.447 392 E N -0.308 119.885 120.200 -0.012 0.000 2.110 392 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 392 E C 2.490 179.088 176.600 -0.002 0.000 0.988 392 E CA 1.102 57.498 56.400 -0.007 0.000 0.804 392 E CB -0.140 29.560 29.700 0.001 0.000 0.745 392 E HN 0.532 nan 8.360 nan 0.000 0.458 393 R N 0.375 120.886 120.500 0.018 0.000 2.081 393 R HA -0.101 4.238 4.340 -0.003 0.000 0.235 393 R C 2.488 178.847 176.300 0.098 0.000 1.131 393 R CA 0.904 57.034 56.100 0.050 0.000 0.960 393 R CB -0.377 29.964 30.300 0.068 0.000 0.856 393 R HN 0.170 nan 8.270 nan 0.000 0.436 394 L N 0.172 121.455 121.223 0.100 0.000 2.081 394 L HA -0.241 4.098 4.340 -0.003 0.000 0.212 394 L C 2.300 179.192 176.870 0.037 0.000 1.080 394 L CA 1.463 56.386 54.840 0.139 0.000 0.754 394 L CB -0.617 41.443 42.059 0.002 0.000 0.893 394 L HN 0.286 nan 8.230 nan 0.000 0.433 395 T N -0.819 113.673 114.554 -0.103 0.000 2.639 395 T HA -0.127 4.221 4.350 -0.003 0.000 0.261 395 T C 1.929 176.527 174.700 -0.170 0.000 1.053 395 T CA 0.899 62.821 62.100 -0.297 0.000 1.158 395 T CB -0.023 68.690 68.868 -0.258 0.000 0.863 395 T HN 0.174 nan 8.240 nan 0.000 0.413 396 K N 1.423 121.781 120.400 -0.071 0.000 2.009 396 K HA -0.096 4.223 4.320 -0.003 0.000 0.210 396 K C 2.281 178.845 176.600 -0.061 0.000 1.049 396 K CA 1.558 57.820 56.287 -0.042 0.000 0.929 396 K CB -0.419 32.068 32.500 -0.022 0.000 0.714 396 K HN 0.527 nan 8.250 nan 0.000 0.440 397 E N -0.420 119.739 120.200 -0.068 0.000 2.011 397 E HA -0.044 4.304 4.350 -0.003 0.000 0.191 397 E C 1.937 178.341 176.600 -0.327 0.000 0.980 397 E CA 1.027 57.288 56.400 -0.232 0.000 0.814 397 E CB -0.128 29.397 29.700 -0.292 0.000 0.775 397 E HN 0.181 nan 8.360 nan 0.000 0.454 398 F N 0.396 120.350 119.950 0.006 0.000 2.698 398 F HA 0.166 4.692 4.527 -0.003 0.000 0.295 398 F C 0.644 176.512 175.800 0.112 0.000 1.124 398 F CA 0.128 58.171 58.000 0.072 0.000 1.426 398 F CB 0.442 39.437 39.000 -0.008 0.000 1.120 398 F HN -0.246 nan 8.300 nan 0.000 0.583 399 S N 0.506 116.268 115.700 0.104 0.000 3.706 399 S HA -0.134 4.335 4.470 -0.003 0.000 0.363 399 S C -0.275 174.377 174.600 0.087 0.000 0.999 399 S CA -0.010 58.181 58.200 -0.015 0.000 1.143 399 S CB -1.761 61.573 63.200 0.223 0.000 0.902 399 S HN 0.048 nan 8.310 nan 0.000 0.476 400 V N 2.582 122.477 119.914 -0.032 0.000 2.311 400 V HA 0.400 4.518 4.120 -0.003 0.000 0.275 400 V C -0.338 175.717 176.094 -0.065 0.000 1.022 400 V CA -0.420 61.915 62.300 0.058 0.000 0.830 400 V CB 0.685 32.532 31.823 0.041 0.000 1.012 400 V HN 0.479 nan 8.190 nan 0.000 0.452 401 Y N 6.762 127.140 120.300 0.130 0.000 2.341 401 Y HA 0.751 5.299 4.550 -0.003 0.000 0.340 401 Y C 0.418 176.339 175.900 0.036 0.000 0.997 401 Y CA -0.539 57.619 58.100 0.097 0.000 1.149 401 Y CB 1.405 39.952 38.460 0.145 0.000 1.171 401 Y HN 0.712 nan 8.280 nan 0.000 0.494 402 M N -0.242 119.447 119.600 0.149 0.000 3.008 402 M HA 0.621 5.099 4.480 -0.003 0.000 0.271 402 M C -0.808 175.524 176.300 0.053 0.000 1.265 402 M CA -1.169 54.177 55.300 0.078 0.000 0.817 402 M CB 1.709 34.325 32.600 0.026 0.000 1.638 402 M HN 0.357 nan 8.290 nan 0.000 0.479 403 T N -1.813 112.754 114.554 0.021 0.000 2.913 403 T HA 0.447 4.796 4.350 -0.003 0.000 0.287 403 T C 0.570 175.248 174.700 -0.036 0.000 1.008 403 T CA -0.852 61.250 62.100 0.003 0.000 1.067 403 T CB 1.250 70.116 68.868 -0.003 0.000 0.996 403 T HN 0.743 nan 8.240 nan 0.000 0.513 404 K N 1.196 121.576 120.400 -0.033 0.000 2.097 404 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 404 K C 1.737 178.270 176.600 -0.111 0.000 1.049 404 K CA 1.607 57.861 56.287 -0.055 0.000 0.933 404 K CB -0.354 32.127 32.500 -0.032 0.000 0.717 404 K HN 0.854 nan 8.250 nan 0.000 0.442 405 D N 0.393 120.715 120.400 -0.129 0.000 2.420 405 D HA -0.113 4.526 4.640 -0.003 0.000 0.233 405 D C 1.048 177.062 176.300 -0.476 0.000 1.017 405 D CA 1.125 54.980 54.000 -0.243 0.000 0.951 405 D CB -0.375 40.324 40.800 -0.168 0.000 0.877 405 D HN 0.371 nan 8.370 nan 0.000 0.528 406 G N 0.945 109.551 108.800 -0.324 0.000 2.148 406 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.254 406 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.254 406 G C 0.244 174.925 174.900 -0.364 0.000 0.981 406 G CA 0.145 45.033 45.100 -0.353 0.000 0.670 406 G HN 0.598 nan 8.290 nan 0.000 0.528 407 R N 0.450 120.791 120.500 -0.265 0.000 2.438 407 R HA 0.564 4.902 4.340 -0.003 0.000 0.287 407 R C 0.624 176.951 176.300 0.046 0.000 1.077 407 R CA -0.089 56.011 56.100 -0.000 0.000 1.034 407 R CB 0.170 30.561 30.300 0.151 0.000 0.993 407 R HN 0.733 nan 8.270 nan 0.000 0.459 408 I N 0.118 120.754 120.570 0.110 0.000 2.646 408 I HA 0.373 4.541 4.170 -0.003 0.000 0.299 408 I C -0.470 175.792 176.117 0.242 0.000 1.036 408 I CA -0.659 60.712 61.300 0.118 0.000 1.074 408 I CB 2.333 40.348 38.000 0.025 0.000 1.258 408 I HN 0.472 nan 8.210 nan 0.000 0.430 409 S N 4.541 120.368 115.700 0.213 0.000 2.404 409 S HA 0.323 4.791 4.470 -0.003 0.000 0.309 409 S C 0.936 175.539 174.600 0.006 0.000 1.076 409 S CA -0.647 57.639 58.200 0.142 0.000 1.095 409 S CB 0.903 64.205 63.200 0.170 0.000 0.972 409 S HN 0.598 nan 8.310 nan 0.000 0.484 410 V N 5.326 125.221 119.914 -0.032 0.000 2.332 410 V HA -0.194 3.924 4.120 -0.003 0.000 0.248 410 V C 3.028 179.077 176.094 -0.076 0.000 1.055 410 V CA 2.179 64.452 62.300 -0.045 0.000 1.038 410 V CB -1.703 30.092 31.823 -0.046 0.000 0.651 410 V HN 0.981 nan 8.190 nan 0.000 0.450 411 A N 0.805 123.564 122.820 -0.101 0.000 2.054 411 A HA -0.198 4.121 4.320 -0.003 0.000 0.223 411 A C 2.233 179.719 177.584 -0.162 0.000 1.169 411 A CA 2.059 53.999 52.037 -0.162 0.000 0.655 411 A CB -1.014 17.908 19.000 -0.130 0.000 0.812 411 A HN 0.616 nan 8.150 nan 0.000 0.462 412 G N -1.491 107.250 108.800 -0.099 0.000 2.985 412 G HA2 0.299 4.257 3.960 -0.003 0.000 0.209 412 G HA3 0.299 4.257 3.960 -0.003 0.000 0.209 412 G C 0.333 175.204 174.900 -0.049 0.000 1.165 412 G CA 0.481 45.531 45.100 -0.084 0.000 0.776 412 G HN 0.278 nan 8.290 nan 0.000 0.541 413 V N 3.403 123.288 119.914 -0.048 0.000 2.223 413 V HA 0.159 4.278 4.120 -0.003 0.000 0.249 413 V C 1.087 177.163 176.094 -0.031 0.000 1.233 413 V CA -0.341 61.946 62.300 -0.022 0.000 1.131 413 V CB -0.892 30.916 31.823 -0.025 0.000 1.298 413 V HN 0.401 nan 8.190 nan 0.000 0.498 414 T N 0.760 115.304 114.554 -0.017 0.000 2.734 414 T HA 0.053 4.401 4.350 -0.003 0.000 0.314 414 T C 1.553 176.254 174.700 0.002 0.000 1.057 414 T CA 0.233 62.321 62.100 -0.019 0.000 1.047 414 T CB 1.017 69.885 68.868 -0.000 0.000 0.991 414 T HN 0.646 nan 8.240 nan 0.000 0.540 415 S N 0.228 115.926 115.700 -0.003 0.000 2.395 415 S HA 0.106 4.575 4.470 -0.003 0.000 0.225 415 S C 2.128 176.744 174.600 0.026 0.000 1.027 415 S CA 0.499 58.704 58.200 0.010 0.000 0.965 415 S CB -1.096 62.104 63.200 0.000 0.000 0.812 415 S HN 1.069 nan 8.310 nan 0.000 0.482 416 G N 2.048 110.863 108.800 0.025 0.000 3.028 416 G HA2 0.012 3.970 3.960 -0.003 0.000 0.205 416 G HA3 0.012 3.970 3.960 -0.003 0.000 0.205 416 G C 0.962 175.896 174.900 0.055 0.000 1.182 416 G CA 0.608 45.728 45.100 0.033 0.000 0.860 416 G HN 0.700 nan 8.290 nan 0.000 0.507 417 N N -1.316 117.427 118.700 0.072 0.000 2.026 417 N HA -0.103 4.636 4.740 -0.003 0.000 0.239 417 N C 1.733 177.324 175.510 0.134 0.000 1.283 417 N CA 0.719 53.842 53.050 0.121 0.000 0.816 417 N CB -0.266 38.291 38.487 0.116 0.000 1.263 417 N HN 0.038 nan 8.380 nan 0.000 0.470 418 V N 1.668 121.630 119.914 0.079 0.000 2.380 418 V HA -0.052 4.066 4.120 -0.003 0.000 0.251 418 V C 2.205 178.343 176.094 0.074 0.000 1.063 418 V CA 2.811 65.146 62.300 0.059 0.000 1.055 418 V CB -1.181 30.661 31.823 0.032 0.000 0.657 418 V HN 0.403 nan 8.190 nan 0.000 0.455 419 G N -1.125 107.731 108.800 0.094 0.000 2.586 419 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.218 419 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.218 419 G C 1.521 176.509 174.900 0.146 0.000 1.216 419 G CA 1.420 46.586 45.100 0.111 0.000 0.786 419 G HN 0.674 nan 8.290 nan 0.000 0.583 420 Y N 1.064 121.401 120.300 0.061 0.000 2.193 420 Y HA -0.140 4.408 4.550 -0.003 0.000 0.285 420 Y C 2.461 178.414 175.900 0.089 0.000 1.166 420 Y CA 1.801 59.944 58.100 0.073 0.000 1.181 420 Y CB -0.418 38.081 38.460 0.066 0.000 0.976 420 Y HN 0.184 nan 8.280 nan 0.000 0.520 421 L N 0.612 121.782 121.223 -0.089 0.000 1.948 421 L HA -0.074 4.264 4.340 -0.003 0.000 0.212 421 L C 2.620 179.374 176.870 -0.193 0.000 1.074 421 L CA 2.427 57.157 54.840 -0.184 0.000 0.753 421 L CB -1.585 40.448 42.059 -0.043 0.000 0.888 421 L HN 0.209 nan 8.230 nan 0.000 0.432 422 A N -1.050 121.729 122.820 -0.069 0.000 1.896 422 A HA -0.427 3.891 4.320 -0.003 0.000 0.220 422 A C 2.308 179.882 177.584 -0.016 0.000 1.206 422 A CA 2.456 54.481 52.037 -0.021 0.000 0.647 422 A CB -1.593 17.434 19.000 0.045 0.000 0.828 422 A HN 0.834 nan 8.150 nan 0.000 0.455 423 H N -0.552 118.460 119.070 -0.097 0.000 2.431 423 H HA -0.075 4.479 4.556 -0.003 0.000 0.297 423 H C 2.151 177.350 175.328 -0.214 0.000 1.115 423 H CA 1.972 57.990 56.048 -0.050 0.000 1.277 423 H CB -0.129 29.628 29.762 -0.009 0.000 1.372 423 H HN 0.487 nan 8.280 nan 0.000 0.516 424 A N 0.025 122.590 122.820 -0.424 0.000 1.929 424 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 424 A C 2.363 179.515 177.584 -0.719 0.000 1.176 424 A CA 1.391 52.746 52.037 -1.138 0.000 0.628 424 A CB -0.421 17.769 19.000 -1.349 0.000 0.816 424 A HN 0.487 nan 8.150 nan 0.000 0.444 425 I N -1.339 119.031 120.570 -0.334 0.000 2.500 425 I HA -0.163 4.005 4.170 -0.003 0.000 0.252 425 I C 2.394 178.527 176.117 0.027 0.000 1.142 425 I CA 1.325 62.538 61.300 -0.145 0.000 1.451 425 I CB -0.440 37.496 38.000 -0.106 0.000 1.093 425 I HN 0.526 nan 8.210 nan 0.000 0.430 426 H N 1.675 120.716 119.070 -0.048 0.000 2.289 426 H HA -0.222 4.332 4.556 -0.003 0.000 0.296 426 H C 2.142 177.434 175.328 -0.060 0.000 1.091 426 H CA 1.920 57.948 56.048 -0.032 0.000 1.274 426 H CB -0.075 29.599 29.762 -0.147 0.000 1.364 426 H HN 0.216 nan 8.280 nan 0.000 0.490 427 Q N -0.074 119.560 119.800 -0.276 0.000 2.170 427 Q HA -0.069 4.269 4.340 -0.003 0.000 0.203 427 Q C 2.392 178.351 176.000 -0.068 0.000 0.976 427 Q CA 1.703 57.388 55.803 -0.198 0.000 0.858 427 Q CB -0.445 28.344 28.738 0.085 0.000 0.907 427 Q HN 0.650 nan 8.270 nan 0.000 0.433 428 V N -3.566 116.317 119.914 -0.052 0.000 3.621 428 V HA 0.209 4.328 4.120 -0.003 0.000 0.285 428 V C 1.497 177.604 176.094 0.022 0.000 1.346 428 V CA 1.053 63.356 62.300 0.007 0.000 1.104 428 V CB 0.626 32.461 31.823 0.019 0.000 0.913 428 V HN 0.109 nan 8.190 nan 0.000 0.432 429 T N 0.622 115.201 114.554 0.042 0.000 2.990 429 T HA 0.203 4.552 4.350 -0.003 0.000 0.249 429 T C 1.073 175.841 174.700 0.114 0.000 1.039 429 T CA 0.406 62.582 62.100 0.126 0.000 1.036 429 T CB -0.058 68.967 68.868 0.262 0.000 0.994 429 T HN 0.857 nan 8.240 nan 0.000 0.489 430 K N 0.000 120.404 120.400 0.007 0.000 2.780 430 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 430 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 430 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543