REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pd6_1_A DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAK DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.470 174.600 -0.217 0.000 1.055 30 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 30 S CB 0.000 63.096 63.200 -0.174 0.000 0.593 31 S N -1.424 114.147 115.700 -0.215 0.000 2.564 31 S HA 0.550 5.021 4.470 0.001 0.000 0.274 31 S C -0.565 173.845 174.600 -0.316 0.000 1.124 31 S CA -0.695 57.346 58.200 -0.264 0.000 0.869 31 S CB 0.650 63.811 63.200 -0.065 0.000 1.105 31 S HN 0.720 nan 8.310 nan 0.000 0.472 32 W N 1.484 122.551 121.300 -0.389 0.000 2.331 32 W HA -0.058 4.603 4.660 0.001 0.000 0.291 32 W C 0.777 176.924 176.519 -0.621 0.000 1.214 32 W CA 0.568 57.436 57.345 -0.794 0.000 1.228 32 W CB -0.068 28.456 29.460 -1.559 0.000 1.135 32 W HN 0.723 nan 8.180 nan 0.000 0.537 33 W N -1.262 120.199 121.300 0.268 0.000 2.771 33 W HA 0.241 4.902 4.660 0.001 0.000 0.412 33 W C 1.523 178.035 176.519 -0.012 0.000 0.965 33 W CA -0.260 57.129 57.345 0.075 0.000 2.045 33 W CB -0.435 29.054 29.460 0.049 0.000 1.176 33 W HN -0.395 nan 8.180 nan 0.000 0.634 34 T N -0.306 114.381 114.554 0.221 0.000 2.759 34 T HA -0.276 4.075 4.350 0.001 0.000 0.269 34 T C 1.297 176.082 174.700 0.142 0.000 1.042 34 T CA 2.113 64.301 62.100 0.148 0.000 1.140 34 T CB -0.322 68.609 68.868 0.105 0.000 0.864 34 T HN 0.491 nan 8.240 nan 0.000 0.455 35 H N -0.382 118.764 119.070 0.126 0.000 2.533 35 H HA 0.461 5.018 4.556 0.001 0.000 0.271 35 H C 0.132 175.536 175.328 0.127 0.000 1.000 35 H CA -0.324 55.788 56.048 0.107 0.000 1.149 35 H CB -0.392 29.428 29.762 0.097 0.000 1.375 35 H HN 0.080 nan 8.280 nan 0.000 0.582 36 V N 2.848 122.572 119.914 -0.316 0.000 2.408 36 V HA 0.030 4.151 4.120 0.001 0.000 0.267 36 V C 0.323 176.378 176.094 -0.064 0.000 1.047 36 V CA -0.433 61.743 62.300 -0.208 0.000 0.937 36 V CB 0.650 32.376 31.823 -0.161 0.000 0.999 36 V HN 0.503 nan 8.190 nan 0.000 0.472 37 E N 3.618 123.798 120.200 -0.033 0.000 2.373 37 E HA 0.275 4.626 4.350 0.001 0.000 0.263 37 E C -0.141 176.448 176.600 -0.019 0.000 1.073 37 E CA -0.893 55.502 56.400 -0.009 0.000 0.894 37 E CB 0.916 30.621 29.700 0.008 0.000 1.008 37 E HN 0.516 nan 8.360 nan 0.000 0.420 38 M N 1.928 121.522 119.600 -0.010 0.000 2.238 38 M HA 0.116 4.597 4.480 0.001 0.000 0.350 38 M C 0.155 176.447 176.300 -0.014 0.000 1.321 38 M CA 0.287 55.579 55.300 -0.014 0.000 1.097 38 M CB 0.539 33.136 32.600 -0.005 0.000 1.713 38 M HN 0.523 nan 8.290 nan 0.000 0.455 39 G N 5.565 114.352 108.800 -0.021 0.000 2.572 39 G HA2 0.518 4.478 3.960 0.001 0.000 0.261 39 G HA3 0.518 4.478 3.960 0.001 0.000 0.261 39 G C -2.357 172.535 174.900 -0.014 0.000 1.197 39 G CA -1.109 43.979 45.100 -0.020 0.000 0.870 39 G HN 0.690 nan 8.290 nan 0.000 0.548 40 P HA 0.215 nan 4.420 nan 0.000 0.267 40 P C -2.348 174.947 177.300 -0.008 0.000 1.200 40 P CA -0.823 62.272 63.100 -0.008 0.000 0.772 40 P CB -0.287 31.407 31.700 -0.010 0.000 0.855 41 P HA 0.057 nan 4.420 nan 0.000 0.266 41 P C -0.197 177.103 177.300 0.001 0.000 1.195 41 P CA 0.169 63.270 63.100 0.002 0.000 0.768 41 P CB 0.206 31.912 31.700 0.009 0.000 0.838 42 D N 3.194 123.595 120.400 0.001 0.000 2.358 42 D HA 0.042 4.683 4.640 0.001 0.000 0.258 42 D C -1.548 174.760 176.300 0.014 0.000 1.223 42 D CA -1.767 52.234 54.000 0.002 0.000 0.886 42 D CB 0.748 41.550 40.800 0.003 0.000 1.120 42 D HN 0.121 nan 8.370 nan 0.000 0.482 43 P HA -0.005 nan 4.420 nan 0.000 0.217 43 P C 1.653 178.978 177.300 0.041 0.000 1.151 43 P CA 0.637 63.753 63.100 0.027 0.000 0.828 43 P CB 0.367 32.079 31.700 0.021 0.000 0.788 44 I N -1.323 119.269 120.570 0.038 0.000 2.252 44 I HA -0.191 3.980 4.170 0.001 0.000 0.245 44 I C 2.172 178.319 176.117 0.049 0.000 1.102 44 I CA 0.887 62.217 61.300 0.051 0.000 1.385 44 I CB -0.665 37.367 38.000 0.054 0.000 1.064 44 I HN -0.095 nan 8.210 nan 0.000 0.414 45 L N 1.344 122.590 121.223 0.038 0.000 2.079 45 L HA -0.121 4.220 4.340 0.001 0.000 0.210 45 L C 2.351 179.244 176.870 0.039 0.000 1.081 45 L CA 2.038 56.898 54.840 0.033 0.000 0.752 45 L CB -1.249 40.824 42.059 0.024 0.000 0.896 45 L HN 0.209 nan 8.230 nan 0.000 0.433 46 G N -1.682 107.144 108.800 0.044 0.000 2.402 46 G HA2 -0.178 3.783 3.960 0.001 0.000 0.216 46 G HA3 -0.178 3.783 3.960 0.001 0.000 0.216 46 G C 1.589 176.537 174.900 0.079 0.000 1.162 46 G CA 0.926 46.059 45.100 0.054 0.000 0.777 46 G HN 0.306 nan 8.290 nan 0.000 0.539 47 V N 0.778 120.751 119.914 0.098 0.000 2.307 47 V HA -0.169 3.952 4.120 0.001 0.000 0.245 47 V C 3.163 179.315 176.094 0.097 0.000 1.045 47 V CA 2.366 64.760 62.300 0.158 0.000 1.024 47 V CB -0.800 31.120 31.823 0.162 0.000 0.651 47 V HN 0.371 nan 8.190 nan 0.000 0.449 48 T N -0.490 114.097 114.554 0.056 0.000 2.746 48 T HA -0.204 4.147 4.350 0.001 0.000 0.267 48 T C 1.805 176.548 174.700 0.071 0.000 1.039 48 T CA 1.790 63.913 62.100 0.039 0.000 1.142 48 T CB -0.195 68.685 68.868 0.019 0.000 0.866 48 T HN 0.594 nan 8.240 nan 0.000 0.444 49 E N 0.916 121.138 120.200 0.037 0.000 2.028 49 E HA -0.047 4.304 4.350 0.001 0.000 0.191 49 E C 2.612 179.193 176.600 -0.031 0.000 0.988 49 E CA 0.958 57.367 56.400 0.014 0.000 0.799 49 E CB -0.254 29.455 29.700 0.016 0.000 0.755 49 E HN 0.443 nan 8.360 nan 0.000 0.447 50 A N 1.261 124.067 122.820 -0.022 0.000 1.917 50 A HA -0.243 4.077 4.320 0.001 0.000 0.219 50 A C 2.040 179.404 177.584 -0.366 0.000 1.182 50 A CA 1.557 53.564 52.037 -0.050 0.000 0.633 50 A CB -0.959 18.133 19.000 0.153 0.000 0.819 50 A HN 0.399 nan 8.150 nan 0.000 0.448 51 F N 0.551 119.984 119.950 -0.862 0.000 2.120 51 F HA -0.231 4.297 4.527 0.002 0.000 0.300 51 F C 2.109 177.646 175.800 -0.438 0.000 1.095 51 F CA 2.406 59.754 58.000 -1.086 0.000 1.249 51 F CB -0.197 38.353 39.000 -0.750 0.000 0.995 51 F HN 0.152 nan 8.300 nan 0.000 0.480 52 K N -0.011 120.228 120.400 -0.268 0.000 2.097 52 K HA -0.106 4.215 4.320 0.001 0.000 0.205 52 K C 2.078 178.515 176.600 -0.272 0.000 1.050 52 K CA 1.453 57.582 56.287 -0.264 0.000 0.938 52 K CB -0.121 32.345 32.500 -0.057 0.000 0.718 52 K HN 0.265 nan 8.250 nan 0.000 0.442 53 R N 0.708 121.089 120.500 -0.199 0.000 2.235 53 R HA -0.032 4.309 4.340 0.001 0.000 0.213 53 R C 0.355 176.569 176.300 -0.142 0.000 1.059 53 R CA 0.362 56.381 56.100 -0.135 0.000 0.997 53 R CB -0.139 30.118 30.300 -0.071 0.000 0.884 53 R HN 0.172 nan 8.270 nan 0.000 0.462 54 D N 0.898 121.171 120.400 -0.213 0.000 2.351 54 D HA -0.021 4.620 4.640 0.001 0.000 0.251 54 D C 0.674 176.885 176.300 -0.148 0.000 1.137 54 D CA 0.300 54.230 54.000 -0.116 0.000 0.879 54 D CB 1.459 42.242 40.800 -0.029 0.000 1.181 54 D HN 0.095 nan 8.370 nan 0.000 0.448 55 T N 0.496 115.003 114.554 -0.078 0.000 3.105 55 T HA 0.052 4.403 4.350 0.001 0.000 0.253 55 T C 0.772 175.437 174.700 -0.058 0.000 1.047 55 T CA -0.720 61.334 62.100 -0.078 0.000 0.944 55 T CB -0.131 68.705 68.868 -0.054 0.000 1.016 55 T HN 0.180 nan 8.240 nan 0.000 0.544 56 N N 2.825 121.501 118.700 -0.039 0.000 2.452 56 N HA 0.032 4.773 4.740 0.001 0.000 0.266 56 N C 1.399 176.882 175.510 -0.046 0.000 1.209 56 N CA 0.441 53.479 53.050 -0.021 0.000 0.929 56 N CB 1.354 39.859 38.487 0.031 0.000 1.063 56 N HN 0.438 nan 8.380 nan 0.000 0.472 57 S N 3.464 119.130 115.700 -0.055 0.000 2.474 57 S HA -0.021 4.449 4.470 0.001 0.000 0.235 57 S C 1.094 175.643 174.600 -0.086 0.000 0.997 57 S CA 0.711 58.872 58.200 -0.065 0.000 0.949 57 S CB 0.052 63.215 63.200 -0.062 0.000 0.766 57 S HN 0.458 nan 8.310 nan 0.000 0.517 58 K N 1.950 122.278 120.400 -0.119 0.000 2.404 58 K HA 0.138 4.458 4.320 0.001 0.000 0.194 58 K C 0.541 177.092 176.600 -0.082 0.000 1.023 58 K CA 0.078 56.208 56.287 -0.261 0.000 1.094 58 K CB -0.006 32.176 32.500 -0.529 0.000 0.841 58 K HN 0.783 nan 8.250 nan 0.000 0.523 59 K N 0.478 120.919 120.400 0.068 0.000 2.380 59 K HA 0.164 4.485 4.320 0.001 0.000 0.267 59 K C -0.164 176.687 176.600 0.420 0.000 0.990 59 K CA 0.293 56.744 56.287 0.274 0.000 0.946 59 K CB 0.531 33.139 32.500 0.179 0.000 0.937 59 K HN -0.176 nan 8.250 nan 0.000 0.491 60 M N 1.905 121.850 119.600 0.575 0.000 2.326 60 M HA 0.157 4.637 4.480 0.001 0.000 0.292 60 M C -1.053 175.420 176.300 0.290 0.000 1.081 60 M CA -0.848 54.695 55.300 0.405 0.000 0.919 60 M CB 2.280 35.043 32.600 0.271 0.000 1.634 60 M HN 0.648 nan 8.290 nan 0.000 0.451 61 N N 3.734 122.261 118.700 -0.289 0.000 2.678 61 N HA 0.346 5.087 4.740 0.001 0.000 0.231 61 N C -0.666 174.707 175.510 -0.229 0.000 1.038 61 N CA -0.126 52.545 53.050 -0.632 0.000 0.932 61 N CB 0.371 37.959 38.487 -1.499 0.000 1.176 61 N HN 0.728 nan 8.380 nan 0.000 0.511 62 L N 1.537 122.739 121.223 -0.035 0.000 2.791 62 L HA 0.378 4.719 4.340 0.001 0.000 0.239 62 L C 1.486 178.393 176.870 0.062 0.000 1.203 62 L CA -0.193 54.657 54.840 0.016 0.000 1.002 62 L CB 0.411 42.499 42.059 0.048 0.000 1.295 62 L HN 0.487 nan 8.230 nan 0.000 0.504 63 G N -0.369 108.450 108.800 0.031 0.000 3.277 63 G HA2 0.092 4.052 3.960 0.001 0.000 0.243 63 G HA3 0.092 4.052 3.960 0.001 0.000 0.243 63 G C 0.345 175.286 174.900 0.067 0.000 1.107 63 G CA -0.014 45.132 45.100 0.077 0.000 0.771 63 G HN 0.082 nan 8.290 nan 0.000 0.544 64 V N 1.320 121.236 119.914 0.004 0.000 2.655 64 V HA 0.518 4.639 4.120 0.001 0.000 0.300 64 V C 1.292 177.456 176.094 0.116 0.000 1.044 64 V CA 0.670 62.969 62.300 -0.003 0.000 1.095 64 V CB 1.412 33.176 31.823 -0.098 0.000 0.952 64 V HN 0.119 nan 8.190 nan 0.000 0.485 65 G N 4.872 113.747 108.800 0.125 0.000 3.518 65 G HA2 0.636 4.597 3.960 0.001 0.000 0.273 65 G HA3 0.636 4.597 3.960 0.001 0.000 0.273 65 G C 0.064 175.069 174.900 0.174 0.000 1.199 65 G CA 0.521 45.778 45.100 0.261 0.000 0.899 65 G HN 1.328 nan 8.290 nan 0.000 0.533 66 A N -0.629 122.214 122.820 0.039 0.000 2.606 66 A HA 0.602 4.923 4.320 0.001 0.000 0.293 66 A C -1.392 176.228 177.584 0.059 0.000 1.082 66 A CA -0.855 51.135 52.037 -0.079 0.000 0.685 66 A CB 0.967 19.608 19.000 -0.598 0.000 1.284 66 A HN 0.252 nan 8.150 nan 0.000 0.408 67 Y N 1.630 122.015 120.300 0.142 0.000 2.480 67 Y HA 0.517 5.068 4.550 0.002 0.000 0.338 67 Y C 0.376 176.349 175.900 0.122 0.000 1.220 67 Y CA 0.645 58.884 58.100 0.230 0.000 1.430 67 Y CB 0.517 39.246 38.460 0.448 0.000 1.311 67 Y HN 0.630 nan 8.280 nan 0.000 0.575 68 R N 3.633 123.631 120.500 -0.836 0.000 2.771 68 R HA 0.214 4.555 4.340 0.001 0.000 0.274 68 R C -0.891 174.841 176.300 -0.947 0.000 0.987 68 R CA -0.877 54.860 56.100 -0.604 0.000 0.908 68 R CB 1.353 31.467 30.300 -0.311 0.000 1.213 68 R HN 0.882 nan 8.270 nan 0.000 0.468 69 D N -0.643 119.503 120.400 -0.424 0.000 2.414 69 D HA -0.020 4.620 4.640 0.001 0.000 0.259 69 D C 0.420 176.598 176.300 -0.203 0.000 1.269 69 D CA -0.321 53.509 54.000 -0.284 0.000 1.028 69 D CB 0.415 41.143 40.800 -0.120 0.000 1.093 69 D HN 0.436 nan 8.370 nan 0.000 0.545 70 D N -2.031 118.297 120.400 -0.120 0.000 2.351 70 D HA -0.084 4.556 4.640 0.001 0.000 0.216 70 D C 0.263 176.530 176.300 -0.056 0.000 0.968 70 D CA 0.821 54.774 54.000 -0.078 0.000 0.899 70 D CB -0.238 40.532 40.800 -0.051 0.000 0.907 70 D HN 0.411 nan 8.370 nan 0.000 0.514 71 N N -1.183 117.487 118.700 -0.050 0.000 2.238 71 N HA 0.246 4.987 4.740 0.001 0.000 0.222 71 N C 0.751 176.244 175.510 -0.028 0.000 1.133 71 N CA 0.279 53.313 53.050 -0.027 0.000 0.854 71 N CB 1.298 39.780 38.487 -0.008 0.000 1.041 71 N HN 0.054 nan 8.380 nan 0.000 0.510 72 G N 0.893 109.656 108.800 -0.063 0.000 2.179 72 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 72 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 72 G C -0.213 174.659 174.900 -0.046 0.000 1.010 72 G CA 0.216 45.277 45.100 -0.065 0.000 0.736 72 G HN 0.128 nan 8.290 nan 0.000 0.513 73 K N 0.219 120.598 120.400 -0.034 0.000 2.110 73 K HA 0.487 4.807 4.320 0.001 0.000 0.263 73 K C -2.309 174.309 176.600 0.031 0.000 0.975 73 K CA -2.381 53.912 56.287 0.010 0.000 0.895 73 K CB 1.012 33.540 32.500 0.046 0.000 1.060 73 K HN -0.042 nan 8.250 nan 0.000 0.448 74 P HA -0.132 nan 4.420 nan 0.000 0.266 74 P C -0.959 176.488 177.300 0.245 0.000 1.180 74 P CA 0.489 63.653 63.100 0.107 0.000 0.765 74 P CB 0.125 31.866 31.700 0.069 0.000 0.806 75 Y N 3.331 123.736 120.300 0.176 0.000 2.332 75 Y HA 0.397 4.948 4.550 0.001 0.000 0.326 75 Y C -1.082 174.950 175.900 0.221 0.000 0.978 75 Y CA -1.062 57.171 58.100 0.223 0.000 1.205 75 Y CB 0.967 39.643 38.460 0.360 0.000 1.131 75 Y HN 0.015 nan 8.280 nan 0.000 0.462 76 V N 7.721 127.556 119.914 -0.132 0.000 2.408 76 V HA 0.140 4.260 4.120 0.001 0.000 0.267 76 V C -0.051 175.727 176.094 -0.527 0.000 1.047 76 V CA -0.667 61.498 62.300 -0.225 0.000 0.937 76 V CB 0.535 32.312 31.823 -0.077 0.000 0.999 76 V HN 0.580 nan 8.190 nan 0.000 0.472 77 L N 9.300 130.227 121.223 -0.493 0.000 2.559 77 L HA 0.126 4.467 4.340 0.001 0.000 0.274 77 L C -1.131 175.638 176.870 -0.168 0.000 1.205 77 L CA -0.665 53.932 54.840 -0.405 0.000 0.907 77 L CB 0.106 42.116 42.059 -0.081 0.000 1.153 77 L HN 0.426 nan 8.230 nan 0.000 0.490 78 P HA -0.195 nan 4.420 nan 0.000 0.217 78 P C 1.386 178.698 177.300 0.019 0.000 1.148 78 P CA 1.541 64.642 63.100 0.002 0.000 0.828 78 P CB 0.146 31.883 31.700 0.061 0.000 0.783 79 S N -1.884 113.846 115.700 0.050 0.000 2.428 79 S HA -0.070 4.401 4.470 0.001 0.000 0.230 79 S C 1.954 176.556 174.600 0.004 0.000 1.014 79 S CA 0.875 59.110 58.200 0.058 0.000 0.957 79 S CB -1.554 61.729 63.200 0.138 0.000 0.784 79 S HN -0.033 nan 8.310 nan 0.000 0.499 80 V N 2.384 122.285 119.914 -0.022 0.000 2.307 80 V HA -0.096 4.025 4.120 0.001 0.000 0.245 80 V C 2.975 179.039 176.094 -0.050 0.000 1.045 80 V CA 1.577 63.840 62.300 -0.061 0.000 1.024 80 V CB -0.652 31.127 31.823 -0.074 0.000 0.651 80 V HN 0.392 nan 8.190 nan 0.000 0.449 81 R N 0.403 120.880 120.500 -0.038 0.000 2.105 81 R HA -0.144 4.197 4.340 0.001 0.000 0.239 81 R C 2.257 178.545 176.300 -0.019 0.000 1.135 81 R CA 1.391 57.474 56.100 -0.027 0.000 0.967 81 R CB -0.556 29.733 30.300 -0.017 0.000 0.861 81 R HN 0.521 nan 8.270 nan 0.000 0.442 82 K N 0.201 120.594 120.400 -0.011 0.000 2.025 82 K HA -0.038 4.283 4.320 0.001 0.000 0.207 82 K C 2.189 178.779 176.600 -0.017 0.000 1.049 82 K CA 1.389 57.673 56.287 -0.006 0.000 0.933 82 K CB -0.231 32.274 32.500 0.007 0.000 0.714 82 K HN 0.119 nan 8.250 nan 0.000 0.438 83 A N 1.878 124.681 122.820 -0.029 0.000 1.873 83 A HA -0.273 4.048 4.320 0.001 0.000 0.218 83 A C 1.957 179.512 177.584 -0.048 0.000 1.193 83 A CA 1.878 53.889 52.037 -0.045 0.000 0.629 83 A CB -0.589 18.368 19.000 -0.073 0.000 0.826 83 A HN 0.339 nan 8.150 nan 0.000 0.447 84 E N -0.389 119.781 120.200 -0.049 0.000 2.085 84 E HA -0.183 4.168 4.350 0.001 0.000 0.194 84 E C 2.352 178.932 176.600 -0.034 0.000 0.994 84 E CA 1.067 57.439 56.400 -0.046 0.000 0.801 84 E CB -0.348 29.326 29.700 -0.043 0.000 0.743 84 E HN 0.640 nan 8.360 nan 0.000 0.453 85 A N 1.626 124.430 122.820 -0.026 0.000 1.877 85 A HA -0.283 4.038 4.320 0.001 0.000 0.216 85 A C 2.184 179.757 177.584 -0.019 0.000 1.186 85 A CA 1.877 53.903 52.037 -0.018 0.000 0.620 85 A CB -0.638 18.355 19.000 -0.012 0.000 0.822 85 A HN 0.324 nan 8.150 nan 0.000 0.443 86 Q N -0.428 119.360 119.800 -0.020 0.000 2.224 86 Q HA -0.089 4.252 4.340 0.001 0.000 0.203 86 Q C 1.815 177.801 176.000 -0.024 0.000 0.970 86 Q CA 1.448 57.240 55.803 -0.019 0.000 0.865 86 Q CB -0.310 28.418 28.738 -0.016 0.000 0.922 86 Q HN 0.660 nan 8.270 nan 0.000 0.445 87 I N 1.241 121.792 120.570 -0.032 0.000 2.202 87 I HA -0.229 3.942 4.170 0.001 0.000 0.242 87 I C 2.551 178.650 176.117 -0.030 0.000 1.091 87 I CA 1.070 62.349 61.300 -0.035 0.000 1.368 87 I CB -0.428 37.544 38.000 -0.047 0.000 1.058 87 I HN 0.316 nan 8.210 nan 0.000 0.410 88 A N 0.736 123.539 122.820 -0.028 0.000 1.940 88 A HA -0.207 4.114 4.320 0.001 0.000 0.219 88 A C 2.525 180.097 177.584 -0.020 0.000 1.176 88 A CA 1.889 53.912 52.037 -0.024 0.000 0.631 88 A CB -0.937 18.050 19.000 -0.022 0.000 0.814 88 A HN 0.438 nan 8.150 nan 0.000 0.446 89 A N -0.367 122.443 122.820 -0.017 0.000 2.024 89 A HA -0.166 4.155 4.320 0.001 0.000 0.220 89 A C 1.985 179.561 177.584 -0.014 0.000 1.164 89 A CA 1.750 53.779 52.037 -0.014 0.000 0.643 89 A CB -0.374 18.619 19.000 -0.012 0.000 0.806 89 A HN 0.557 nan 8.150 nan 0.000 0.451 90 K N -0.696 119.694 120.400 -0.017 0.000 2.444 90 K HA 0.016 4.336 4.320 0.001 0.000 0.193 90 K C 0.182 176.771 176.600 -0.017 0.000 1.024 90 K CA 0.157 56.434 56.287 -0.016 0.000 1.077 90 K CB -0.042 32.447 32.500 -0.018 0.000 0.833 90 K HN 0.496 nan 8.250 nan 0.000 0.517 91 N N 1.764 120.452 118.700 -0.019 0.000 2.705 91 N HA -0.187 4.554 4.740 0.001 0.000 0.255 91 N C -0.841 174.656 175.510 -0.022 0.000 1.008 91 N CA 0.409 53.447 53.050 -0.019 0.000 0.742 91 N CB -1.032 37.445 38.487 -0.016 0.000 0.906 91 N HN 0.193 nan 8.380 nan 0.000 0.541 92 L N 0.744 121.952 121.223 -0.025 0.000 2.436 92 L HA 0.143 4.484 4.340 0.001 0.000 0.265 92 L C 1.270 178.122 176.870 -0.031 0.000 1.168 92 L CA -0.623 54.201 54.840 -0.027 0.000 0.815 92 L CB 0.344 42.385 42.059 -0.029 0.000 1.109 92 L HN 0.302 nan 8.230 nan 0.000 0.462 93 D N 0.688 121.069 120.400 -0.031 0.000 2.393 93 D HA 0.064 4.705 4.640 0.001 0.000 0.246 93 D C -0.311 175.962 176.300 -0.046 0.000 1.275 93 D CA -0.193 53.784 54.000 -0.039 0.000 0.979 93 D CB 0.557 41.334 40.800 -0.038 0.000 1.101 93 D HN 0.379 nan 8.370 nan 0.000 0.505 94 K N -0.588 119.775 120.400 -0.062 0.000 2.758 94 K HA 0.133 4.453 4.320 0.001 0.000 0.208 94 K C -0.382 176.156 176.600 -0.103 0.000 1.091 94 K CA -0.541 55.703 56.287 -0.072 0.000 1.059 94 K CB 0.561 33.016 32.500 -0.075 0.000 0.801 94 K HN 0.335 nan 8.250 nan 0.000 0.470 95 E N 0.462 120.609 120.200 -0.088 0.000 2.409 95 E HA 0.013 4.364 4.350 0.001 0.000 0.257 95 E C -0.067 176.501 176.600 -0.054 0.000 1.150 95 E CA 0.070 56.400 56.400 -0.117 0.000 0.942 95 E CB 0.280 29.947 29.700 -0.056 0.000 0.979 95 E HN 0.026 nan 8.360 nan 0.000 0.447 96 Y N 0.390 120.690 120.300 0.000 0.000 2.712 96 Y HA -0.063 4.488 4.550 0.001 0.000 0.333 96 Y C 1.004 176.908 175.900 0.007 0.000 1.225 96 Y CA 0.358 58.462 58.100 0.007 0.000 1.499 96 Y CB -0.082 38.385 38.460 0.011 0.000 1.288 96 Y HN 0.231 nan 8.280 nan 0.000 0.575 97 L N 5.844 127.186 121.223 0.198 0.000 2.439 97 L HA 0.278 4.619 4.340 0.001 0.000 0.261 97 L C -1.782 175.146 176.870 0.096 0.000 1.153 97 L CA -1.964 52.943 54.840 0.112 0.000 0.808 97 L CB 0.312 42.421 42.059 0.083 0.000 1.126 97 L HN 0.465 nan 8.230 nan 0.000 0.460 98 P HA 0.004 nan 4.420 nan 0.000 0.271 98 P C 0.859 178.179 177.300 0.033 0.000 1.233 98 P CA 0.033 63.155 63.100 0.038 0.000 0.795 98 P CB 0.547 32.267 31.700 0.034 0.000 0.936 99 I N 0.157 120.730 120.570 0.004 0.000 2.208 99 I HA -0.189 3.982 4.170 0.001 0.000 0.245 99 I C 2.180 178.321 176.117 0.040 0.000 1.097 99 I CA 2.093 63.389 61.300 -0.007 0.000 1.363 99 I CB -0.937 37.036 38.000 -0.045 0.000 1.051 99 I HN 0.479 nan 8.210 nan 0.000 0.413 100 G N 0.173 109.000 108.800 0.046 0.000 3.061 100 G HA2 0.371 4.332 3.960 0.001 0.000 0.208 100 G HA3 0.371 4.332 3.960 0.001 0.000 0.208 100 G C 0.881 175.849 174.900 0.113 0.000 1.175 100 G CA 0.416 45.562 45.100 0.077 0.000 0.812 100 G HN 0.648 nan 8.290 nan 0.000 0.523 101 G N -0.445 108.421 108.800 0.110 0.000 2.645 101 G HA2 -0.110 3.851 3.960 0.001 0.000 0.239 101 G HA3 -0.110 3.851 3.960 0.001 0.000 0.239 101 G C -0.245 174.721 174.900 0.111 0.000 1.331 101 G CA -0.224 44.947 45.100 0.119 0.000 0.890 101 G HN 0.894 nan 8.290 nan 0.000 0.572 102 L N 1.400 122.699 121.223 0.127 0.000 2.369 102 L HA 0.616 4.957 4.340 0.001 0.000 0.279 102 L C 2.001 178.951 176.870 0.134 0.000 1.108 102 L CA 1.369 56.274 54.840 0.110 0.000 0.852 102 L CB 0.602 42.710 42.059 0.082 0.000 1.169 102 L HN 1.581 nan 8.230 nan 0.000 0.452 103 A N 4.365 127.231 122.820 0.077 0.000 1.908 103 A HA -0.199 4.121 4.320 0.001 0.000 0.218 103 A C 1.867 179.479 177.584 0.047 0.000 1.181 103 A CA 1.831 53.900 52.037 0.052 0.000 0.627 103 A CB -0.593 18.423 19.000 0.027 0.000 0.818 103 A HN 0.912 nan 8.150 nan 0.000 0.445 104 E N -1.662 118.569 120.200 0.052 0.000 2.208 104 E HA -0.148 4.203 4.350 0.001 0.000 0.193 104 E C 1.816 178.440 176.600 0.039 0.000 0.988 104 E CA 1.060 57.480 56.400 0.034 0.000 0.828 104 E CB -0.491 29.224 29.700 0.026 0.000 0.763 104 E HN 0.586 nan 8.360 nan 0.000 0.478 105 F N 2.168 122.081 119.950 -0.061 0.000 2.102 105 F HA -0.150 4.378 4.527 0.002 0.000 0.298 105 F C 2.089 177.857 175.800 -0.054 0.000 1.105 105 F CA 1.119 59.059 58.000 -0.100 0.000 1.239 105 F CB -0.571 38.350 39.000 -0.131 0.000 0.991 105 F HN 0.070 nan 8.300 nan 0.000 0.474 106 C N 1.123 120.318 119.300 -0.175 0.000 2.413 106 C HA -0.188 4.273 4.460 0.001 0.000 0.276 106 C C 2.805 177.693 174.990 -0.170 0.000 1.236 106 C CA 1.560 60.439 59.018 -0.231 0.000 1.735 106 C CB -1.270 26.464 27.740 -0.010 0.000 2.031 106 C HN 0.562 nan 8.230 nan 0.000 0.474 107 K N 1.088 121.449 120.400 -0.066 0.000 2.057 107 K HA -0.112 4.209 4.320 0.001 0.000 0.207 107 K C 2.110 178.654 176.600 -0.093 0.000 1.049 107 K CA 1.581 57.864 56.287 -0.006 0.000 0.931 107 K CB -0.299 32.217 32.500 0.027 0.000 0.714 107 K HN 0.405 nan 8.250 nan 0.000 0.440 108 A N 0.295 123.031 122.820 -0.140 0.000 1.969 108 A HA -0.124 4.197 4.320 0.001 0.000 0.218 108 A C 2.137 179.621 177.584 -0.166 0.000 1.169 108 A CA 1.914 53.875 52.037 -0.127 0.000 0.635 108 A CB -0.655 18.283 19.000 -0.103 0.000 0.810 108 A HN 0.429 nan 8.150 nan 0.000 0.445 109 S N -0.339 115.165 115.700 -0.327 0.000 2.355 109 S HA 0.003 4.474 4.470 0.001 0.000 0.222 109 S C 2.212 176.699 174.600 -0.188 0.000 1.031 109 S CA 1.446 59.464 58.200 -0.304 0.000 0.993 109 S CB -0.463 62.261 63.200 -0.793 0.000 0.859 109 S HN 0.793 nan 8.310 nan 0.000 0.453 110 A N 0.884 123.572 122.820 -0.220 0.000 1.933 110 A HA -0.100 4.220 4.320 0.001 0.000 0.218 110 A C 1.957 179.369 177.584 -0.286 0.000 1.175 110 A CA 1.779 53.643 52.037 -0.288 0.000 0.628 110 A CB -0.719 18.023 19.000 -0.430 0.000 0.814 110 A HN 0.701 nan 8.150 nan 0.000 0.444 111 E N -0.845 119.232 120.200 -0.204 0.000 2.072 111 E HA -0.160 4.191 4.350 0.001 0.000 0.191 111 E C 1.933 178.473 176.600 -0.100 0.000 0.985 111 E CA 1.135 57.444 56.400 -0.151 0.000 0.801 111 E CB -0.229 29.416 29.700 -0.092 0.000 0.750 111 E HN 0.524 nan 8.360 nan 0.000 0.452 112 L N 0.867 122.057 121.223 -0.055 0.000 2.017 112 L HA -0.149 4.192 4.340 0.001 0.000 0.208 112 L C 2.138 178.979 176.870 -0.048 0.000 1.073 112 L CA 2.146 56.991 54.840 0.009 0.000 0.745 112 L CB -0.615 41.508 42.059 0.107 0.000 0.894 112 L HN 0.056 nan 8.230 nan 0.000 0.432 113 A N -0.832 121.926 122.820 -0.105 0.000 1.898 113 A HA -0.078 4.243 4.320 0.001 0.000 0.216 113 A C 2.175 179.648 177.584 -0.185 0.000 1.181 113 A CA 1.944 53.890 52.037 -0.151 0.000 0.620 113 A CB -0.640 18.248 19.000 -0.187 0.000 0.819 113 A HN 0.501 nan 8.150 nan 0.000 0.442 114 L N -1.754 119.346 121.223 -0.206 0.000 2.556 114 L HA 0.336 4.676 4.340 0.001 0.000 0.226 114 L C 1.035 177.803 176.870 -0.170 0.000 1.089 114 L CA 0.379 55.085 54.840 -0.223 0.000 0.864 114 L CB -0.325 41.560 42.059 -0.289 0.000 1.067 114 L HN 0.592 nan 8.230 nan 0.000 0.477 115 G N 1.563 110.284 108.800 -0.132 0.000 2.895 115 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 115 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 115 G C 0.552 175.393 174.900 -0.097 0.000 1.108 115 G CA 0.015 45.059 45.100 -0.093 0.000 0.761 115 G HN 0.482 nan 8.290 nan 0.000 0.611 116 E N 0.491 120.651 120.200 -0.066 0.000 2.209 116 E HA -0.146 4.205 4.350 0.001 0.000 0.196 116 E C 1.112 177.675 176.600 -0.061 0.000 0.993 116 E CA 1.256 57.619 56.400 -0.061 0.000 0.819 116 E CB 0.004 29.684 29.700 -0.034 0.000 0.745 116 E HN 0.382 nan 8.360 nan 0.000 0.477 117 N N 1.278 119.944 118.700 -0.057 0.000 2.321 117 N HA 0.052 4.793 4.740 0.001 0.000 0.242 117 N C -0.529 174.944 175.510 -0.063 0.000 1.141 117 N CA -0.140 52.880 53.050 -0.050 0.000 0.864 117 N CB 0.152 38.619 38.487 -0.033 0.000 1.100 117 N HN 0.162 nan 8.380 nan 0.000 0.510 118 N N 1.771 120.417 118.700 -0.091 0.000 2.458 118 N HA -0.068 4.673 4.740 0.001 0.000 0.258 118 N C 1.158 176.616 175.510 -0.087 0.000 1.219 118 N CA 0.236 53.222 53.050 -0.106 0.000 0.902 118 N CB 1.198 39.593 38.487 -0.154 0.000 1.076 118 N HN 0.254 nan 8.380 nan 0.000 0.455 119 E N 2.556 122.712 120.200 -0.073 0.000 2.171 119 E HA -0.168 4.183 4.350 0.001 0.000 0.197 119 E C 1.573 178.149 176.600 -0.040 0.000 0.997 119 E CA 1.206 57.576 56.400 -0.049 0.000 0.810 119 E CB -0.312 29.361 29.700 -0.044 0.000 0.738 119 E HN 0.376 nan 8.360 nan 0.000 0.467 120 V N 1.326 121.198 119.914 -0.070 0.000 2.261 120 V HA -0.274 3.847 4.120 0.001 0.000 0.246 120 V C 2.431 178.518 176.094 -0.011 0.000 1.047 120 V CA 2.016 64.285 62.300 -0.051 0.000 1.015 120 V CB -0.651 31.095 31.823 -0.128 0.000 0.642 120 V HN 0.302 nan 8.190 nan 0.000 0.446 121 L N -0.519 120.625 121.223 -0.133 0.000 2.042 121 L HA -0.205 4.135 4.340 0.001 0.000 0.210 121 L C 2.585 179.495 176.870 0.067 0.000 1.076 121 L CA 1.787 56.590 54.840 -0.060 0.000 0.749 121 L CB -0.834 41.132 42.059 -0.155 0.000 0.893 121 L HN 0.266 nan 8.230 nan 0.000 0.432 122 K N 0.301 120.709 120.400 0.014 0.000 2.057 122 K HA -0.122 4.198 4.320 0.001 0.000 0.207 122 K C 2.353 178.974 176.600 0.036 0.000 1.049 122 K CA 1.790 58.089 56.287 0.019 0.000 0.931 122 K CB -0.230 32.268 32.500 -0.003 0.000 0.714 122 K HN 0.416 nan 8.250 nan 0.000 0.440 123 S N -0.291 115.433 115.700 0.040 0.000 2.489 123 S HA 0.030 4.501 4.470 0.001 0.000 0.228 123 S C 1.442 176.080 174.600 0.063 0.000 0.995 123 S CA 0.554 58.778 58.200 0.040 0.000 0.934 123 S CB -0.064 63.153 63.200 0.029 0.000 0.771 123 S HN 0.441 nan 8.310 nan 0.000 0.522 124 G N 2.975 111.857 108.800 0.137 0.000 2.221 124 G HA2 -0.334 3.627 3.960 0.001 0.000 0.265 124 G HA3 -0.334 3.627 3.960 0.001 0.000 0.265 124 G C 0.226 175.176 174.900 0.082 0.000 1.041 124 G CA 0.200 45.391 45.100 0.151 0.000 0.807 124 G HN 0.888 nan 8.290 nan 0.000 0.502 125 R N -0.644 119.954 120.500 0.164 0.000 4.496 125 R HA 0.549 4.890 4.340 0.001 0.000 0.211 125 R C 0.046 176.449 176.300 0.172 0.000 1.738 125 R CA -0.003 56.156 56.100 0.097 0.000 1.528 125 R CB -0.548 29.791 30.300 0.064 0.000 1.414 125 R HN 1.026 nan 8.270 nan 0.000 0.812 126 F N -1.960 117.952 119.950 -0.062 0.000 2.725 126 F HA 0.524 5.052 4.527 0.001 0.000 0.309 126 F C -2.157 173.588 175.800 -0.093 0.000 1.132 126 F CA -1.427 56.520 58.000 -0.089 0.000 0.957 126 F CB 1.264 40.200 39.000 -0.106 0.000 1.286 126 F HN -0.143 nan 8.300 nan 0.000 0.440 127 V N 1.758 121.567 119.914 -0.175 0.000 2.709 127 V HA 0.846 4.967 4.120 0.001 0.000 0.308 127 V C -1.331 174.744 176.094 -0.031 0.000 1.062 127 V CA -0.034 62.100 62.300 -0.277 0.000 0.901 127 V CB 2.155 33.856 31.823 -0.202 0.000 1.003 127 V HN 1.077 nan 8.190 nan 0.000 0.425 128 T N 6.197 120.759 114.554 0.014 0.000 2.812 128 T HA 0.650 5.001 4.350 0.001 0.000 0.282 128 T C -0.579 174.150 174.700 0.048 0.000 0.990 128 T CA -0.295 61.843 62.100 0.063 0.000 0.960 128 T CB 1.370 70.318 68.868 0.133 0.000 0.948 128 T HN 1.195 nan 8.240 nan 0.000 0.438 129 V N 1.734 121.708 119.914 0.099 0.000 2.715 129 V HA 0.643 4.763 4.120 0.001 0.000 0.310 129 V C -0.165 176.059 176.094 0.217 0.000 1.054 129 V CA -1.199 61.187 62.300 0.142 0.000 0.928 129 V CB 1.803 33.715 31.823 0.149 0.000 1.007 129 V HN 0.886 nan 8.190 nan 0.000 0.437 130 Q N 2.101 122.057 119.800 0.261 0.000 2.352 130 Q HA 0.555 4.896 4.340 0.001 0.000 0.260 130 Q C -0.043 176.119 176.000 0.270 0.000 0.976 130 Q CA 0.180 56.199 55.803 0.359 0.000 0.881 130 Q CB 1.156 30.098 28.738 0.339 0.000 1.235 130 Q HN 1.138 nan 8.270 nan 0.000 0.419 131 T N -0.027 114.670 114.554 0.239 0.000 2.887 131 T HA 0.436 4.787 4.350 0.001 0.000 0.292 131 T C 0.139 174.844 174.700 0.008 0.000 1.087 131 T CA -0.961 61.237 62.100 0.162 0.000 1.009 131 T CB 0.683 69.668 68.868 0.195 0.000 1.203 131 T HN 0.484 nan 8.240 nan 0.000 0.518 132 I N 2.298 122.790 120.570 -0.129 0.000 2.501 132 I HA 0.251 4.422 4.170 0.001 0.000 0.305 132 I C 1.251 177.336 176.117 -0.053 0.000 1.197 132 I CA 0.743 61.933 61.300 -0.183 0.000 1.793 132 I CB -2.041 35.776 38.000 -0.306 0.000 1.521 132 I HN 1.000 nan 8.210 nan 0.000 0.843 133 S N 3.479 119.173 115.700 -0.011 0.000 3.443 133 S HA -0.183 4.288 4.470 0.001 0.000 0.635 133 S C 1.576 176.210 174.600 0.055 0.000 2.555 133 S CA 0.807 59.022 58.200 0.024 0.000 2.778 133 S CB -1.071 62.127 63.200 -0.003 0.000 0.331 133 S HN 0.758 nan 8.310 nan 0.000 1.765 134 G N -0.187 108.623 108.800 0.017 0.000 2.408 134 G HA2 -0.063 3.898 3.960 0.001 0.000 0.217 134 G HA3 -0.063 3.898 3.960 0.001 0.000 0.217 134 G C 1.380 176.343 174.900 0.105 0.000 1.150 134 G CA 1.731 46.845 45.100 0.022 0.000 0.776 134 G HN 0.832 nan 8.290 nan 0.000 0.542 135 T N 1.151 115.781 114.554 0.127 0.000 2.674 135 T HA -0.055 4.296 4.350 0.001 0.000 0.265 135 T C 2.531 177.303 174.700 0.121 0.000 1.039 135 T CA 1.488 63.709 62.100 0.202 0.000 1.150 135 T CB -0.792 68.209 68.868 0.222 0.000 0.864 135 T HN 0.342 nan 8.240 nan 0.000 0.427 136 G N 1.429 110.273 108.800 0.073 0.000 2.513 136 G HA2 -0.188 3.772 3.960 0.001 0.000 0.219 136 G HA3 -0.188 3.772 3.960 0.001 0.000 0.219 136 G C 1.847 176.800 174.900 0.088 0.000 1.160 136 G CA 1.183 46.317 45.100 0.057 0.000 0.767 136 G HN 0.612 nan 8.290 nan 0.000 0.571 137 A N 0.312 123.207 122.820 0.125 0.000 1.902 137 A HA 0.094 4.414 4.320 0.001 0.000 0.217 137 A C 2.482 180.119 177.584 0.088 0.000 1.181 137 A CA 1.470 53.604 52.037 0.162 0.000 0.623 137 A CB -0.378 18.785 19.000 0.271 0.000 0.818 137 A HN 0.375 nan 8.150 nan 0.000 0.443 138 L N -1.282 120.037 121.223 0.161 0.000 2.027 138 L HA -0.152 4.189 4.340 0.001 0.000 0.206 138 L C 2.723 179.547 176.870 -0.077 0.000 1.074 138 L CA 1.640 56.583 54.840 0.172 0.000 0.745 138 L CB -0.396 41.789 42.059 0.211 0.000 0.898 138 L HN 0.337 nan 8.230 nan 0.000 0.433 139 R N 0.055 120.509 120.500 -0.076 0.000 2.096 139 R HA -0.117 4.223 4.340 0.001 0.000 0.235 139 R C 1.962 178.196 176.300 -0.109 0.000 1.127 139 R CA 1.598 57.626 56.100 -0.120 0.000 0.968 139 R CB -0.799 29.474 30.300 -0.045 0.000 0.861 139 R HN 0.152 nan 8.270 nan 0.000 0.440 140 V N -0.177 119.666 119.914 -0.118 0.000 2.548 140 V HA -0.017 4.103 4.120 0.001 0.000 0.249 140 V C 2.196 178.066 176.094 -0.373 0.000 1.055 140 V CA 1.795 63.994 62.300 -0.168 0.000 1.065 140 V CB -0.759 30.998 31.823 -0.110 0.000 0.681 140 V HN 0.600 nan 8.190 nan 0.000 0.462 141 G N -0.047 108.344 108.800 -0.681 0.000 2.433 141 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 141 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 141 G C 1.799 176.801 174.900 0.170 0.000 1.186 141 G CA 1.006 45.759 45.100 -0.580 0.000 0.779 141 G HN 0.574 nan 8.290 nan 0.000 0.543 142 A N 1.292 124.146 122.820 0.056 0.000 1.908 142 A HA -0.085 4.235 4.320 0.001 0.000 0.218 142 A C 2.758 180.394 177.584 0.086 0.000 1.181 142 A CA 2.830 54.882 52.037 0.024 0.000 0.627 142 A CB -0.862 17.852 19.000 -0.478 0.000 0.818 142 A HN 0.834 nan 8.150 nan 0.000 0.445 143 S N -1.447 114.277 115.700 0.039 0.000 2.399 143 S HA -0.164 4.306 4.470 0.001 0.000 0.231 143 S C 1.812 176.509 174.600 0.161 0.000 1.022 143 S CA 1.437 59.678 58.200 0.068 0.000 0.983 143 S CB -0.664 62.560 63.200 0.040 0.000 0.803 143 S HN 0.513 nan 8.310 nan 0.000 0.480 144 F N 2.259 122.272 119.950 0.105 0.000 2.163 144 F HA 0.201 4.729 4.527 0.001 0.000 0.297 144 F C 1.923 177.904 175.800 0.302 0.000 1.094 144 F CA 0.912 59.066 58.000 0.257 0.000 1.290 144 F CB -0.315 38.846 39.000 0.269 0.000 1.017 144 F HN 0.142 nan 8.300 nan 0.000 0.483 145 L N -0.162 121.247 121.223 0.310 0.000 2.017 145 L HA -0.246 4.095 4.340 0.001 0.000 0.208 145 L C 2.675 179.616 176.870 0.119 0.000 1.073 145 L CA 1.558 56.530 54.840 0.219 0.000 0.745 145 L CB -1.056 41.135 42.059 0.220 0.000 0.894 145 L HN 0.207 nan 8.230 nan 0.000 0.432 146 Q N 0.829 120.675 119.800 0.076 0.000 2.045 146 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 146 Q C 2.331 178.264 176.000 -0.111 0.000 0.991 146 Q CA 2.086 57.892 55.803 0.005 0.000 0.851 146 Q CB -0.148 28.588 28.738 -0.004 0.000 0.911 146 Q HN 0.406 nan 8.270 nan 0.000 0.418 147 R N -1.614 118.748 120.500 -0.230 0.000 2.075 147 R HA -0.063 4.278 4.340 0.001 0.000 0.226 147 R C 1.643 177.448 176.300 -0.825 0.000 1.114 147 R CA 1.307 57.070 56.100 -0.562 0.000 0.972 147 R CB 0.058 29.922 30.300 -0.726 0.000 0.869 147 R HN 0.208 nan 8.270 nan 0.000 0.437 148 F N -1.847 117.931 119.950 -0.287 0.000 2.727 148 F HA 0.210 4.738 4.527 0.002 0.000 0.302 148 F C 0.219 175.901 175.800 -0.196 0.000 1.107 148 F CA -0.562 57.229 58.000 -0.349 0.000 1.277 148 F CB 0.306 38.861 39.000 -0.742 0.000 1.079 148 F HN -0.143 nan 8.300 nan 0.000 0.594 149 F N 3.396 123.284 119.950 -0.104 0.000 2.605 149 F HA 0.189 4.716 4.527 0.001 0.000 0.352 149 F C 1.614 177.360 175.800 -0.090 0.000 1.236 149 F CA -0.871 57.125 58.000 -0.007 0.000 1.267 149 F CB -0.193 38.822 39.000 0.024 0.000 1.632 149 F HN -0.013 nan 8.300 nan 0.000 0.639 150 K N 1.121 121.197 120.400 -0.541 0.000 2.362 150 K HA -0.146 4.175 4.320 0.001 0.000 0.200 150 K C 1.072 177.314 176.600 -0.596 0.000 1.046 150 K CA 1.462 57.415 56.287 -0.556 0.000 0.952 150 K CB -0.487 31.639 32.500 -0.623 0.000 0.753 150 K HN 0.417 nan 8.250 nan 0.000 0.466 151 F N 1.081 120.729 119.950 -0.503 0.000 2.604 151 F HA 0.087 4.616 4.527 0.002 0.000 0.298 151 F C 0.965 176.739 175.800 -0.044 0.000 1.131 151 F CA 0.085 57.865 58.000 -0.367 0.000 1.457 151 F CB 0.048 38.669 39.000 -0.631 0.000 1.095 151 F HN 0.055 nan 8.300 nan 0.000 0.574 152 S N -1.111 114.756 115.700 0.278 0.000 2.578 152 S HA 0.443 4.913 4.470 0.001 0.000 0.272 152 S C 0.020 174.802 174.600 0.303 0.000 1.145 152 S CA -0.861 57.561 58.200 0.370 0.000 0.835 152 S CB 1.076 64.623 63.200 0.579 0.000 1.104 152 S HN 0.010 nan 8.310 nan 0.000 0.458 153 R N 1.064 121.677 120.500 0.187 0.000 2.476 153 R HA 0.304 4.644 4.340 0.001 0.000 0.276 153 R C -0.914 175.428 176.300 0.070 0.000 0.941 153 R CA -0.083 56.086 56.100 0.114 0.000 1.088 153 R CB 0.143 30.481 30.300 0.064 0.000 1.216 153 R HN 0.557 nan 8.270 nan 0.000 0.533 154 D N 1.318 121.777 120.400 0.099 0.000 2.256 154 D HA 0.240 4.880 4.640 0.001 0.000 0.240 154 D C -0.483 175.817 176.300 0.000 0.000 1.062 154 D CA -0.306 53.697 54.000 0.006 0.000 0.832 154 D CB 3.077 43.904 40.800 0.046 0.000 1.135 154 D HN -0.288 nan 8.370 nan 0.000 0.484 155 V N 3.431 123.230 119.914 -0.192 0.000 2.384 155 V HA 0.287 4.407 4.120 0.001 0.000 0.287 155 V C -0.330 175.624 176.094 -0.235 0.000 1.020 155 V CA -0.727 61.410 62.300 -0.272 0.000 0.850 155 V CB 0.842 32.217 31.823 -0.747 0.000 0.987 155 V HN 0.334 nan 8.190 nan 0.000 0.436 156 F N 5.509 125.404 119.950 -0.092 0.000 2.411 156 F HA 0.554 5.082 4.527 0.002 0.000 0.355 156 F C 0.216 176.106 175.800 0.150 0.000 1.117 156 F CA -0.345 57.708 58.000 0.087 0.000 1.139 156 F CB 0.968 40.096 39.000 0.213 0.000 1.120 156 F HN 0.214 nan 8.300 nan 0.000 0.493 157 L N 6.084 127.389 121.223 0.136 0.000 2.325 157 L HA 0.518 4.858 4.340 0.001 0.000 0.278 157 L C -2.182 174.456 176.870 -0.386 0.000 1.023 157 L CA -2.354 52.483 54.840 -0.006 0.000 0.811 157 L CB 1.468 43.512 42.059 -0.025 0.000 1.249 157 L HN 0.339 nan 8.230 nan 0.000 0.431 158 P HA 0.014 nan 4.420 nan 0.000 0.268 158 P C -1.169 175.905 177.300 -0.376 0.000 1.208 158 P CA -0.166 62.332 63.100 -1.003 0.000 0.777 158 P CB 0.579 31.800 31.700 -0.799 0.000 0.875 159 K N 3.191 123.471 120.400 -0.200 0.000 2.334 159 K HA 0.390 4.711 4.320 0.001 0.000 0.265 159 K C -2.049 174.614 176.600 0.106 0.000 1.039 159 K CA -1.668 54.616 56.287 -0.005 0.000 0.920 159 K CB 1.086 33.609 32.500 0.039 0.000 1.160 159 K HN 0.417 nan 8.250 nan 0.000 0.451 160 P HA 0.309 nan 4.420 nan 0.000 0.289 160 P C -0.827 176.513 177.300 0.068 0.000 1.300 160 P CA -0.741 62.378 63.100 0.032 0.000 0.828 160 P CB 1.801 33.501 31.700 -0.000 0.000 1.235 161 S N -1.556 114.192 115.700 0.080 0.000 2.667 161 S HA 0.468 4.939 4.470 0.001 0.000 0.292 161 S C -1.432 173.258 174.600 0.149 0.000 1.126 161 S CA -0.633 57.684 58.200 0.194 0.000 0.881 161 S CB 0.183 63.618 63.200 0.391 0.000 1.132 161 S HN 0.410 nan 8.310 nan 0.000 0.492 162 W N 2.877 124.140 121.300 -0.061 0.000 2.513 162 W HA 0.185 4.845 4.660 0.001 0.000 0.339 162 W C 1.380 177.784 176.519 -0.192 0.000 1.257 162 W CA 0.532 57.719 57.345 -0.264 0.000 1.280 162 W CB -0.357 28.749 29.460 -0.589 0.000 1.214 162 W HN 0.847 nan 8.180 nan 0.000 0.567 163 G N 3.981 112.549 108.800 -0.386 0.000 2.476 163 G HA2 -0.422 3.539 3.960 0.001 0.000 0.218 163 G HA3 -0.422 3.539 3.960 0.001 0.000 0.218 163 G C 1.419 175.991 174.900 -0.546 0.000 1.164 163 G CA 1.276 46.150 45.100 -0.376 0.000 0.768 163 G HN 0.571 nan 8.290 nan 0.000 0.560 164 N N 0.052 118.073 118.700 -1.131 0.000 2.520 164 N HA -0.028 4.713 4.740 0.001 0.000 0.185 164 N C 1.748 176.949 175.510 -0.515 0.000 1.068 164 N CA 0.644 53.114 53.050 -0.966 0.000 0.911 164 N CB -0.425 37.145 38.487 -1.529 0.000 0.961 164 N HN 0.644 nan 8.380 nan 0.000 0.446 165 H N -1.478 117.415 119.070 -0.296 0.000 2.352 165 H HA -0.094 4.462 4.556 0.001 0.000 0.299 165 H C 1.521 176.922 175.328 0.121 0.000 1.097 165 H CA 1.744 57.847 56.048 0.092 0.000 1.311 165 H CB 0.142 30.055 29.762 0.252 0.000 1.377 165 H HN 0.216 nan 8.280 nan 0.000 0.504 166 T N 1.297 115.932 114.554 0.135 0.000 2.643 166 T HA -0.115 4.236 4.350 0.001 0.000 0.264 166 T C -0.674 174.053 174.700 0.044 0.000 1.045 166 T CA 1.694 63.846 62.100 0.086 0.000 1.155 166 T CB -1.001 67.876 68.868 0.014 0.000 0.863 166 T HN 0.419 nan 8.240 nan 0.000 0.420 167 P HA 0.035 nan 4.420 nan 0.000 0.218 167 P C 1.529 178.792 177.300 -0.062 0.000 1.149 167 P CA 0.921 63.989 63.100 -0.053 0.000 0.817 167 P CB -0.281 31.363 31.700 -0.093 0.000 0.785 168 I N -1.247 119.267 120.570 -0.094 0.000 2.099 168 I HA -0.275 3.895 4.170 0.001 0.000 0.239 168 I C 2.381 178.361 176.117 -0.228 0.000 1.066 168 I CA 1.765 62.954 61.300 -0.184 0.000 1.324 168 I CB -0.819 37.017 38.000 -0.273 0.000 1.037 168 I HN -0.182 nan 8.210 nan 0.000 0.401 169 F N 0.341 120.266 119.950 -0.041 0.000 2.259 169 F HA -0.128 4.400 4.527 0.001 0.000 0.298 169 F C 2.670 178.440 175.800 -0.050 0.000 1.088 169 F CA 1.205 59.167 58.000 -0.063 0.000 1.358 169 F CB -0.451 38.485 39.000 -0.107 0.000 1.040 169 F HN -0.091 nan 8.300 nan 0.000 0.505 170 R N 0.682 121.244 120.500 0.103 0.000 2.066 170 R HA -0.125 4.215 4.340 0.001 0.000 0.232 170 R C 1.723 178.031 176.300 0.013 0.000 1.131 170 R CA 1.936 58.065 56.100 0.048 0.000 0.955 170 R CB -0.406 29.908 30.300 0.024 0.000 0.851 170 R HN 0.061 nan 8.270 nan 0.000 0.432 171 D N 0.238 120.629 120.400 -0.014 0.000 2.178 171 D HA -0.065 4.575 4.640 0.001 0.000 0.202 171 D C 1.643 177.929 176.300 -0.025 0.000 0.974 171 D CA 1.356 55.342 54.000 -0.024 0.000 0.841 171 D CB -0.308 40.470 40.800 -0.037 0.000 0.953 171 D HN 0.391 nan 8.370 nan 0.000 0.478 172 A N 0.142 122.939 122.820 -0.038 0.000 2.076 172 A HA 0.144 4.465 4.320 0.001 0.000 0.220 172 A C 1.824 179.410 177.584 0.003 0.000 1.160 172 A CA 1.796 53.817 52.037 -0.028 0.000 0.653 172 A CB -0.485 18.479 19.000 -0.060 0.000 0.801 172 A HN 0.352 nan 8.150 nan 0.000 0.455 173 G N -2.855 105.955 108.800 0.016 0.000 2.141 173 G HA2 -0.137 3.824 3.960 0.001 0.000 0.195 173 G HA3 -0.137 3.824 3.960 0.001 0.000 0.195 173 G C -0.057 174.865 174.900 0.036 0.000 1.012 173 G CA 0.271 45.382 45.100 0.017 0.000 0.696 173 G HN 0.250 nan 8.290 nan 0.000 0.508 174 M N -0.557 119.085 119.600 0.070 0.000 2.811 174 M HA 0.589 5.070 4.480 0.001 0.000 0.303 174 M C 0.053 176.377 176.300 0.040 0.000 1.227 174 M CA -0.673 54.671 55.300 0.073 0.000 0.874 174 M CB 1.363 34.043 32.600 0.134 0.000 1.681 174 M HN 0.088 nan 8.290 nan 0.000 0.500 175 Q N 1.172 120.970 119.800 -0.004 0.000 2.266 175 Q HA 0.623 4.964 4.340 0.001 0.000 0.261 175 Q C -1.082 174.850 176.000 -0.114 0.000 0.985 175 Q CA -0.780 54.997 55.803 -0.045 0.000 0.873 175 Q CB 2.190 30.898 28.738 -0.050 0.000 1.306 175 Q HN 0.424 nan 8.270 nan 0.000 0.447 176 L N 1.995 123.143 121.223 -0.126 0.000 2.322 176 L HA 0.478 4.819 4.340 0.001 0.000 0.279 176 L C 0.309 177.016 176.870 -0.272 0.000 1.036 176 L CA -0.258 54.468 54.840 -0.191 0.000 0.807 176 L CB 1.246 43.241 42.059 -0.106 0.000 1.226 176 L HN 0.527 nan 8.230 nan 0.000 0.433 177 Q N 1.000 120.539 119.800 -0.435 0.000 2.668 177 Q HA 0.782 5.123 4.340 0.001 0.000 0.298 177 Q C -0.366 175.457 176.000 -0.294 0.000 1.071 177 Q CA -0.781 54.694 55.803 -0.547 0.000 0.789 177 Q CB 2.630 30.501 28.738 -1.445 0.000 1.497 177 Q HN 0.768 nan 8.270 nan 0.000 0.460 178 G N 0.045 108.791 108.800 -0.090 0.000 2.605 178 G HA2 0.713 4.674 3.960 0.001 0.000 0.296 178 G HA3 0.713 4.674 3.960 0.001 0.000 0.296 178 G C -1.849 173.274 174.900 0.372 0.000 1.304 178 G CA -0.555 44.601 45.100 0.092 0.000 0.941 178 G HN 0.498 nan 8.290 nan 0.000 0.475 179 Y N -1.140 119.309 120.300 0.249 0.000 2.504 179 Y HA 0.736 5.287 4.550 0.002 0.000 0.344 179 Y C 0.125 176.150 175.900 0.208 0.000 1.023 179 Y CA -1.626 56.614 58.100 0.232 0.000 1.020 179 Y CB 1.272 39.875 38.460 0.238 0.000 1.282 179 Y HN 0.544 nan 8.280 nan 0.000 0.454 180 R N 1.995 122.668 120.500 0.289 0.000 2.640 180 R HA 0.055 4.395 4.340 0.001 0.000 0.270 180 R C -0.948 175.538 176.300 0.311 0.000 1.024 180 R CA 0.827 57.048 56.100 0.202 0.000 1.085 180 R CB 0.260 30.627 30.300 0.112 0.000 0.963 180 R HN 0.954 nan 8.270 nan 0.000 0.426 181 Y N 2.123 122.483 120.300 0.100 0.000 3.309 181 Y HA 0.064 4.615 4.550 0.001 0.000 0.164 181 Y C -0.718 175.302 175.900 0.200 0.000 0.908 181 Y CA -0.277 57.934 58.100 0.186 0.000 1.843 181 Y CB 0.053 38.507 38.460 -0.010 0.000 1.407 181 Y HN 0.540 nan 8.280 nan 0.000 0.308 182 Y N 3.432 123.813 120.300 0.134 0.000 2.442 182 Y HA 0.301 4.851 4.550 0.001 0.000 0.330 182 Y C -0.549 175.364 175.900 0.022 0.000 1.129 182 Y CA -0.296 57.829 58.100 0.041 0.000 1.365 182 Y CB 0.426 38.924 38.460 0.064 0.000 1.233 182 Y HN 0.178 nan 8.280 nan 0.000 0.529 183 D N 8.602 128.675 120.400 -0.545 0.000 2.443 183 D HA 0.257 4.898 4.640 0.001 0.000 0.221 183 D C -2.044 173.847 176.300 -0.681 0.000 1.097 183 D CA -2.529 51.203 54.000 -0.447 0.000 0.865 183 D CB 1.493 42.103 40.800 -0.316 0.000 1.034 183 D HN 0.358 nan 8.370 nan 0.000 0.511 184 P HA -0.035 nan 4.420 nan 0.000 0.237 184 P C 0.586 177.783 177.300 -0.171 0.000 1.178 184 P CA 0.515 63.484 63.100 -0.217 0.000 0.766 184 P CB 0.453 32.212 31.700 0.098 0.000 0.876 185 K N -0.368 119.920 120.400 -0.187 0.000 2.314 185 K HA 0.036 4.357 4.320 0.001 0.000 0.198 185 K C 1.673 178.169 176.600 -0.174 0.000 1.045 185 K CA 1.545 57.745 56.287 -0.146 0.000 0.988 185 K CB -0.159 32.275 32.500 -0.110 0.000 0.783 185 K HN 0.238 nan 8.250 nan 0.000 0.484 186 T N -3.380 111.039 114.554 -0.225 0.000 3.003 186 T HA 0.078 4.429 4.350 0.001 0.000 0.261 186 T C 0.914 175.467 174.700 -0.245 0.000 1.003 186 T CA -0.205 61.781 62.100 -0.191 0.000 0.917 186 T CB -0.435 68.350 68.868 -0.138 0.000 1.084 186 T HN 0.197 nan 8.240 nan 0.000 0.522 187 C N 1.499 120.585 119.300 -0.357 0.000 4.274 187 C HA 0.051 4.512 4.460 0.001 0.000 0.297 187 C C 1.452 176.398 174.990 -0.073 0.000 1.446 187 C CA 0.069 58.928 59.018 -0.266 0.000 2.016 187 C CB -2.372 25.155 27.740 -0.356 0.000 1.273 187 C HN 1.042 nan 8.230 nan 0.000 0.782 188 G N -1.966 106.705 108.800 -0.215 0.000 3.222 188 G HA2 0.661 4.621 3.960 0.001 0.000 0.263 188 G HA3 0.661 4.621 3.960 0.001 0.000 0.263 188 G C -0.956 173.896 174.900 -0.081 0.000 1.312 188 G CA -0.535 44.535 45.100 -0.050 0.000 0.934 188 G HN 0.261 nan 8.290 nan 0.000 0.577 189 F N 1.768 121.584 119.950 -0.224 0.000 2.444 189 F HA 0.351 4.878 4.527 0.001 0.000 0.360 189 F C 0.267 175.936 175.800 -0.218 0.000 1.106 189 F CA -1.957 55.846 58.000 -0.328 0.000 1.170 189 F CB 1.116 39.907 39.000 -0.348 0.000 1.113 189 F HN 0.240 nan 8.300 nan 0.000 0.521 190 D N 6.461 126.609 120.400 -0.420 0.000 2.541 190 D HA -0.092 4.549 4.640 0.001 0.000 0.231 190 D C 1.125 176.942 176.300 -0.804 0.000 1.163 190 D CA 0.120 53.846 54.000 -0.456 0.000 1.077 190 D CB -0.599 40.046 40.800 -0.259 0.000 1.110 190 D HN 0.506 nan 8.370 nan 0.000 0.499 191 F N 2.393 121.679 119.950 -1.107 0.000 2.146 191 F HA -0.178 4.350 4.527 0.001 0.000 0.298 191 F C 2.298 177.794 175.800 -0.507 0.000 1.096 191 F CA 1.658 58.979 58.000 -1.132 0.000 1.275 191 F CB -0.540 38.086 39.000 -0.624 0.000 1.008 191 F HN 0.323 nan 8.300 nan 0.000 0.480 192 S N -0.241 115.173 115.700 -0.477 0.000 2.368 192 S HA -0.027 4.444 4.470 0.001 0.000 0.224 192 S C 2.456 176.870 174.600 -0.310 0.000 1.029 192 S CA 0.902 58.833 58.200 -0.448 0.000 0.988 192 S CB -1.626 61.407 63.200 -0.279 0.000 0.838 192 S HN 0.418 nan 8.310 nan 0.000 0.462 193 G N 1.623 110.284 108.800 -0.231 0.000 2.418 193 G HA2 0.057 4.018 3.960 0.001 0.000 0.217 193 G HA3 0.057 4.018 3.960 0.001 0.000 0.217 193 G C 1.679 176.529 174.900 -0.083 0.000 1.158 193 G CA 0.910 45.933 45.100 -0.130 0.000 0.771 193 G HN 0.779 nan 8.290 nan 0.000 0.545 194 A N 0.359 123.108 122.820 -0.120 0.000 1.877 194 A HA 0.073 4.394 4.320 0.001 0.000 0.216 194 A C 2.369 179.952 177.584 -0.001 0.000 1.186 194 A CA 1.609 53.686 52.037 0.067 0.000 0.620 194 A CB -0.518 18.568 19.000 0.144 0.000 0.822 194 A HN 0.370 nan 8.150 nan 0.000 0.443 195 L N -0.021 121.107 121.223 -0.158 0.000 2.083 195 L HA -0.153 4.188 4.340 0.001 0.000 0.209 195 L C 2.386 179.173 176.870 -0.138 0.000 1.083 195 L CA 2.495 57.228 54.840 -0.179 0.000 0.752 195 L CB -0.446 41.360 42.059 -0.423 0.000 0.899 195 L HN 0.645 nan 8.230 nan 0.000 0.433 196 E N -0.867 119.248 120.200 -0.143 0.000 2.047 196 E HA -0.246 4.105 4.350 0.001 0.000 0.191 196 E C 1.668 178.237 176.600 -0.052 0.000 0.987 196 E CA 1.494 57.837 56.400 -0.095 0.000 0.799 196 E CB -0.020 29.627 29.700 -0.089 0.000 0.752 196 E HN 0.478 nan 8.360 nan 0.000 0.449 197 D N 0.515 120.905 120.400 -0.016 0.000 2.104 197 D HA -0.161 4.480 4.640 0.001 0.000 0.194 197 D C 2.030 178.305 176.300 -0.041 0.000 0.994 197 D CA 1.140 55.157 54.000 0.028 0.000 0.830 197 D CB -0.206 40.679 40.800 0.142 0.000 0.959 197 D HN 0.309 nan 8.370 nan 0.000 0.452 198 I N 0.904 121.421 120.570 -0.087 0.000 2.226 198 I HA -0.238 3.933 4.170 0.001 0.000 0.245 198 I C 2.262 178.296 176.117 -0.138 0.000 1.100 198 I CA 1.193 62.386 61.300 -0.179 0.000 1.374 198 I CB -0.343 37.548 38.000 -0.182 0.000 1.057 198 I HN -0.003 nan 8.210 nan 0.000 0.413 199 S N 0.738 116.384 115.700 -0.090 0.000 2.507 199 S HA -0.092 4.379 4.470 0.001 0.000 0.235 199 S C 1.444 176.004 174.600 -0.067 0.000 0.988 199 S CA 0.631 58.788 58.200 -0.071 0.000 0.944 199 S CB -0.321 62.844 63.200 -0.059 0.000 0.762 199 S HN 0.500 nan 8.310 nan 0.000 0.526 200 K N 0.382 120.739 120.400 -0.071 0.000 2.414 200 K HA 0.388 4.709 4.320 0.001 0.000 0.204 200 K C -0.276 176.276 176.600 -0.080 0.000 1.026 200 K CA -0.283 55.973 56.287 -0.051 0.000 1.108 200 K CB 0.308 32.799 32.500 -0.015 0.000 0.855 200 K HN 0.383 nan 8.250 nan 0.000 0.517 201 I N 4.018 124.474 120.570 -0.190 0.000 2.668 201 I HA -0.016 4.155 4.170 0.001 0.000 0.285 201 I C -2.110 173.911 176.117 -0.159 0.000 1.168 201 I CA -1.824 59.261 61.300 -0.359 0.000 1.424 201 I CB 0.228 37.807 38.000 -0.702 0.000 1.377 201 I HN -0.165 nan 8.210 nan 0.000 0.560 202 P HA -0.068 nan 4.420 nan 0.000 0.265 202 P C -0.571 176.744 177.300 0.025 0.000 1.187 202 P CA -0.160 62.957 63.100 0.027 0.000 0.766 202 P CB 0.295 32.058 31.700 0.104 0.000 0.820 203 E N 3.566 123.786 120.200 0.034 0.000 2.442 203 E HA -0.129 4.222 4.350 0.001 0.000 0.262 203 E C -0.295 176.364 176.600 0.098 0.000 1.004 203 E CA -0.093 56.334 56.400 0.044 0.000 0.928 203 E CB -0.139 29.580 29.700 0.032 0.000 0.937 203 E HN 0.452 nan 8.360 nan 0.000 0.446 204 Q N 0.149 120.018 119.800 0.116 0.000 2.489 204 Q HA -0.153 4.188 4.340 0.001 0.000 0.259 204 Q C -0.627 175.605 176.000 0.386 0.000 0.934 204 Q CA 0.768 56.693 55.803 0.202 0.000 1.131 204 Q CB -1.967 26.819 28.738 0.080 0.000 1.472 204 Q HN 0.620 nan 8.270 nan 0.000 0.560 205 S N -0.141 115.731 115.700 0.286 0.000 2.645 205 S HA 0.479 4.950 4.470 0.001 0.000 0.266 205 S C 0.500 175.267 174.600 0.279 0.000 1.258 205 S CA -0.675 57.725 58.200 0.333 0.000 0.990 205 S CB 1.555 64.915 63.200 0.266 0.000 0.967 205 S HN 0.197 nan 8.310 nan 0.000 0.556 206 V N 2.099 122.136 119.914 0.205 0.000 2.465 206 V HA 0.417 4.537 4.120 0.001 0.000 0.279 206 V C -0.432 175.767 176.094 0.176 0.000 1.045 206 V CA -0.519 61.855 62.300 0.124 0.000 0.938 206 V CB 0.998 32.770 31.823 -0.086 0.000 0.986 206 V HN 0.604 nan 8.190 nan 0.000 0.467 207 L N 6.229 127.532 121.223 0.132 0.000 2.343 207 L HA 0.599 4.940 4.340 0.001 0.000 0.278 207 L C -0.777 176.134 176.870 0.068 0.000 0.996 207 L CA -0.161 54.735 54.840 0.093 0.000 0.831 207 L CB 1.402 43.442 42.059 -0.031 0.000 1.232 207 L HN 0.655 nan 8.230 nan 0.000 0.413 208 L N 5.690 126.964 121.223 0.085 0.000 2.331 208 L HA 0.560 4.901 4.340 0.001 0.000 0.278 208 L C -1.278 175.685 176.870 0.155 0.000 1.106 208 L CA -0.009 54.862 54.840 0.051 0.000 0.824 208 L CB 0.647 42.617 42.059 -0.148 0.000 1.142 208 L HN 0.697 nan 8.230 nan 0.000 0.443 209 L N 5.043 126.283 121.223 0.028 0.000 2.410 209 L HA 0.438 4.779 4.340 0.001 0.000 0.270 209 L C -0.580 176.468 176.870 0.297 0.000 0.983 209 L CA -0.654 54.252 54.840 0.109 0.000 0.822 209 L CB 1.719 43.547 42.059 -0.385 0.000 1.285 209 L HN 0.562 nan 8.230 nan 0.000 0.409 210 H N 2.374 121.653 119.070 0.347 0.000 2.819 210 H HA 0.132 4.689 4.556 0.001 0.000 0.303 210 H C 0.724 176.392 175.328 0.565 0.000 1.058 210 H CA -0.010 56.290 56.048 0.420 0.000 1.471 210 H CB 1.827 31.826 29.762 0.395 0.000 1.480 210 H HN 0.894 nan 8.280 nan 0.000 0.517 211 A N 3.996 127.158 122.820 0.570 0.000 1.908 211 A HA -0.113 4.207 4.320 0.001 0.000 0.218 211 A C 1.114 178.949 177.584 0.418 0.000 1.181 211 A CA 1.552 53.828 52.037 0.398 0.000 0.627 211 A CB -0.368 18.715 19.000 0.138 0.000 0.818 211 A HN 0.864 nan 8.150 nan 0.000 0.445 212 C N -6.690 112.880 119.300 0.450 0.000 3.231 212 C HA 0.671 5.131 4.460 0.001 0.000 0.343 212 C C 0.435 175.659 174.990 0.390 0.000 1.349 212 C CA -0.791 58.471 59.018 0.407 0.000 1.209 212 C CB 0.780 28.692 27.740 0.287 0.000 1.475 212 C HN 2.250 nan 8.230 nan 0.000 0.460 213 A N 1.107 124.093 122.820 0.277 0.000 2.251 213 A HA -0.103 4.217 4.320 0.001 0.000 0.283 213 A C 0.298 178.028 177.584 0.245 0.000 1.415 213 A CA 1.320 53.453 52.037 0.160 0.000 0.742 213 A CB -2.048 16.914 19.000 -0.063 0.000 1.151 213 A HN 2.103 nan 8.150 nan 0.000 0.354 214 H N 0.878 120.058 119.070 0.182 0.000 3.094 214 H HA 0.141 4.697 4.556 0.001 0.000 0.320 214 H C 0.244 175.618 175.328 0.077 0.000 1.000 214 H CA 1.400 57.487 56.048 0.065 0.000 1.413 214 H CB 0.407 30.139 29.762 -0.050 0.000 1.405 214 H HN 0.693 nan 8.280 nan 0.000 0.586 215 N N 6.504 124.954 118.700 -0.416 0.000 2.417 215 N HA 0.177 4.917 4.740 0.001 0.000 0.274 215 N C -2.189 172.971 175.510 -0.583 0.000 0.987 215 N CA -2.290 50.596 53.050 -0.274 0.000 0.912 215 N CB 1.713 40.176 38.487 -0.041 0.000 1.177 215 N HN 0.383 nan 8.380 nan 0.000 0.490 216 P HA 0.121 nan 4.420 nan 0.000 0.267 216 P C 0.638 177.832 177.300 -0.178 0.000 1.289 216 P CA 0.338 63.277 63.100 -0.269 0.000 0.866 216 P CB 0.307 31.924 31.700 -0.139 0.000 1.309 217 T N -4.985 109.416 114.554 -0.256 0.000 3.051 217 T HA 0.234 4.585 4.350 0.001 0.000 0.255 217 T C 1.740 176.552 174.700 0.187 0.000 1.085 217 T CA 1.036 62.993 62.100 -0.238 0.000 1.109 217 T CB -1.136 67.532 68.868 -0.333 0.000 0.921 217 T HN 0.141 nan 8.240 nan 0.000 0.488 218 G N 0.959 109.901 108.800 0.237 0.000 2.196 218 G HA2 -0.252 3.709 3.960 0.001 0.000 0.268 218 G HA3 -0.252 3.709 3.960 0.001 0.000 0.268 218 G C 0.169 175.199 174.900 0.217 0.000 0.975 218 G CA 0.314 45.547 45.100 0.220 0.000 0.648 218 G HN 0.747 nan 8.290 nan 0.000 0.538 219 V N 1.367 121.430 119.914 0.248 0.000 2.488 219 V HA 0.492 4.613 4.120 0.001 0.000 0.277 219 V C -0.100 176.033 176.094 0.065 0.000 1.046 219 V CA -0.160 62.231 62.300 0.152 0.000 0.986 219 V CB 1.501 33.422 31.823 0.163 0.000 0.989 219 V HN 0.277 nan 8.190 nan 0.000 0.475 220 D N 5.422 125.791 120.400 -0.051 0.000 2.457 220 D HA 0.545 5.186 4.640 0.001 0.000 0.240 220 D C -2.651 173.358 176.300 -0.485 0.000 1.041 220 D CA -1.445 52.466 54.000 -0.149 0.000 0.861 220 D CB 2.013 42.854 40.800 0.067 0.000 1.394 220 D HN 0.278 nan 8.370 nan 0.000 0.473 221 P HA 0.299 nan 4.420 nan 0.000 0.278 221 P C -0.113 176.921 177.300 -0.443 0.000 1.238 221 P CA -0.431 62.086 63.100 -0.972 0.000 0.794 221 P CB 0.989 31.790 31.700 -1.498 0.000 0.955 222 R N 3.052 123.389 120.500 -0.271 0.000 2.649 222 R HA 0.179 4.520 4.340 0.001 0.000 0.270 222 R C -1.431 174.865 176.300 -0.005 0.000 1.105 222 R CA -1.345 54.685 56.100 -0.115 0.000 1.193 222 R CB -0.625 29.591 30.300 -0.139 0.000 1.120 222 R HN 0.340 nan 8.270 nan 0.000 0.561 223 P HA -0.232 nan 4.420 nan 0.000 0.216 223 P C 0.870 178.206 177.300 0.060 0.000 1.153 223 P CA 1.338 64.349 63.100 -0.148 0.000 0.858 223 P CB 0.212 31.429 31.700 -0.806 0.000 0.789 224 E N 0.363 120.544 120.200 -0.031 0.000 2.085 224 E HA -0.242 4.109 4.350 0.001 0.000 0.194 224 E C 2.031 178.660 176.600 0.048 0.000 0.994 224 E CA 1.695 58.109 56.400 0.024 0.000 0.801 224 E CB -0.989 28.697 29.700 -0.023 0.000 0.743 224 E HN 0.250 nan 8.360 nan 0.000 0.453 225 Q N -0.889 118.832 119.800 -0.133 0.000 2.096 225 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 225 Q C 2.076 178.204 176.000 0.213 0.000 0.982 225 Q CA 1.852 57.472 55.803 -0.304 0.000 0.850 225 Q CB -0.416 27.907 28.738 -0.691 0.000 0.901 225 Q HN 0.465 nan 8.270 nan 0.000 0.422 226 W N 1.135 122.582 121.300 0.245 0.000 2.363 226 W HA -0.138 4.523 4.660 0.001 0.000 0.296 226 W C 2.189 178.960 176.519 0.421 0.000 1.212 226 W CA 0.527 58.144 57.345 0.453 0.000 1.260 226 W CB 0.138 29.946 29.460 0.580 0.000 1.131 226 W HN 0.063 nan 8.180 nan 0.000 0.530 227 K N 0.106 120.818 120.400 0.520 0.000 2.057 227 K HA -0.181 4.140 4.320 0.001 0.000 0.207 227 K C 1.730 178.515 176.600 0.309 0.000 1.049 227 K CA 1.301 57.806 56.287 0.364 0.000 0.931 227 K CB -0.287 32.360 32.500 0.245 0.000 0.714 227 K HN 0.068 nan 8.250 nan 0.000 0.440 228 E N 0.911 121.305 120.200 0.324 0.000 2.110 228 E HA -0.138 4.213 4.350 0.001 0.000 0.193 228 E C 2.077 178.830 176.600 0.255 0.000 0.988 228 E CA 0.975 57.549 56.400 0.290 0.000 0.804 228 E CB -0.210 29.741 29.700 0.417 0.000 0.745 228 E HN 0.361 nan 8.360 nan 0.000 0.458 229 I N 0.998 121.789 120.570 0.368 0.000 2.252 229 I HA -0.209 3.962 4.170 0.001 0.000 0.245 229 I C 2.408 178.645 176.117 0.201 0.000 1.102 229 I CA 0.971 62.487 61.300 0.359 0.000 1.385 229 I CB -0.240 38.104 38.000 0.573 0.000 1.064 229 I HN -0.009 nan 8.210 nan 0.000 0.414 230 A N -0.301 122.528 122.820 0.016 0.000 1.930 230 A HA -0.220 4.101 4.320 0.001 0.000 0.217 230 A C 2.473 179.895 177.584 -0.270 0.000 1.175 230 A CA 2.052 53.707 52.037 -0.637 0.000 0.627 230 A CB -0.706 17.735 19.000 -0.932 0.000 0.815 230 A HN 0.414 nan 8.150 nan 0.000 0.443 231 S N -0.546 115.109 115.700 -0.075 0.000 2.383 231 S HA -0.109 4.362 4.470 0.001 0.000 0.227 231 S C 1.886 176.469 174.600 -0.028 0.000 1.026 231 S CA 1.581 59.759 58.200 -0.037 0.000 0.981 231 S CB -0.475 62.742 63.200 0.028 0.000 0.818 231 S HN 0.274 nan 8.310 nan 0.000 0.472 232 V N 1.544 121.457 119.914 -0.002 0.000 2.358 232 V HA -0.103 4.018 4.120 0.001 0.000 0.246 232 V C 2.555 178.634 176.094 -0.024 0.000 1.047 232 V CA 1.667 63.961 62.300 -0.010 0.000 1.035 232 V CB -0.771 31.051 31.823 -0.002 0.000 0.658 232 V HN 0.423 nan 8.190 nan 0.000 0.452 233 V N -0.017 119.884 119.914 -0.022 0.000 2.252 233 V HA -0.365 3.756 4.120 0.001 0.000 0.249 233 V C 2.462 178.538 176.094 -0.030 0.000 1.056 233 V CA 2.637 64.930 62.300 -0.011 0.000 1.022 233 V CB -0.653 31.200 31.823 0.050 0.000 0.641 233 V HN 0.546 nan 8.190 nan 0.000 0.445 234 K N -0.259 120.098 120.400 -0.071 0.000 2.057 234 K HA -0.230 4.091 4.320 0.001 0.000 0.207 234 K C 2.382 178.959 176.600 -0.039 0.000 1.049 234 K CA 1.633 57.881 56.287 -0.064 0.000 0.931 234 K CB -0.179 32.262 32.500 -0.099 0.000 0.714 234 K HN 0.285 nan 8.250 nan 0.000 0.440 235 K N 0.489 120.868 120.400 -0.036 0.000 2.026 235 K HA -0.118 4.203 4.320 0.001 0.000 0.208 235 K C 1.358 177.947 176.600 -0.019 0.000 1.048 235 K CA 1.234 57.507 56.287 -0.024 0.000 0.929 235 K CB 0.163 32.651 32.500 -0.021 0.000 0.713 235 K HN -0.022 nan 8.250 nan 0.000 0.439 236 K N 0.987 121.376 120.400 -0.019 0.000 2.458 236 K HA -0.022 4.299 4.320 0.001 0.000 0.194 236 K C 0.203 176.802 176.600 -0.002 0.000 1.024 236 K CA 0.011 56.288 56.287 -0.016 0.000 1.108 236 K CB -0.388 32.094 32.500 -0.030 0.000 0.846 236 K HN 0.205 nan 8.250 nan 0.000 0.518 237 N N 1.070 119.771 118.700 0.001 0.000 2.725 237 N HA -0.184 4.557 4.740 0.001 0.000 0.251 237 N C -0.998 174.546 175.510 0.058 0.000 1.031 237 N CA 0.344 53.403 53.050 0.016 0.000 0.720 237 N CB -1.467 37.018 38.487 -0.003 0.000 0.930 237 N HN 0.209 nan 8.380 nan 0.000 0.543 238 L N -0.108 121.154 121.223 0.065 0.000 2.399 238 L HA 0.426 4.766 4.340 0.001 0.000 0.266 238 L C 0.735 177.718 176.870 0.187 0.000 1.114 238 L CA -0.831 54.077 54.840 0.113 0.000 0.804 238 L CB 0.530 42.609 42.059 0.033 0.000 1.146 238 L HN 0.165 nan 8.230 nan 0.000 0.451 239 F N 1.803 121.821 119.950 0.114 0.000 2.410 239 F HA 0.564 5.092 4.527 0.002 0.000 0.349 239 F C 0.192 176.050 175.800 0.095 0.000 1.117 239 F CA -0.636 57.438 58.000 0.124 0.000 1.104 239 F CB 1.077 40.157 39.000 0.134 0.000 1.122 239 F HN 0.441 nan 8.300 nan 0.000 0.483 240 A N 7.350 129.869 122.820 -0.500 0.000 2.252 240 A HA 0.436 4.757 4.320 0.001 0.000 0.309 240 A C -1.511 175.872 177.584 -0.336 0.000 1.285 240 A CA -0.401 51.457 52.037 -0.297 0.000 0.900 240 A CB -0.187 18.754 19.000 -0.099 0.000 1.157 240 A HN 0.813 nan 8.150 nan 0.000 0.536 241 F N 3.512 123.316 119.950 -0.242 0.000 2.347 241 F HA 0.605 5.133 4.527 0.002 0.000 0.366 241 F C -1.090 174.644 175.800 -0.110 0.000 1.107 241 F CA -0.778 57.225 58.000 0.005 0.000 1.058 241 F CB 0.532 39.649 39.000 0.196 0.000 1.236 241 F HN 0.518 nan 8.300 nan 0.000 0.456 242 F N 3.981 123.949 119.950 0.029 0.000 2.404 242 F HA 0.219 4.747 4.527 0.001 0.000 0.345 242 F C 0.206 176.055 175.800 0.080 0.000 1.110 242 F CA -0.358 57.651 58.000 0.014 0.000 1.130 242 F CB 0.816 39.719 39.000 -0.161 0.000 1.129 242 F HN 0.343 nan 8.300 nan 0.000 0.500 243 D N 4.964 125.549 120.400 0.308 0.000 2.392 243 D HA 0.238 4.879 4.640 0.001 0.000 0.228 243 D C -0.982 175.410 176.300 0.153 0.000 1.074 243 D CA -0.346 53.783 54.000 0.216 0.000 0.838 243 D CB 1.078 41.963 40.800 0.142 0.000 1.067 243 D HN 0.514 nan 8.370 nan 0.000 0.511 244 M N 4.009 123.650 119.600 0.069 0.000 2.065 244 M HA 0.484 4.964 4.480 0.001 0.000 0.308 244 M C -0.370 175.853 176.300 -0.129 0.000 0.939 244 M CA -0.540 54.767 55.300 0.012 0.000 0.890 244 M CB 1.131 33.712 32.600 -0.033 0.000 1.383 244 M HN 0.372 nan 8.290 nan 0.000 0.381 245 A N 3.321 125.988 122.820 -0.254 0.000 2.275 245 A HA 0.192 4.513 4.320 0.001 0.000 0.212 245 A C -0.074 176.993 177.584 -0.863 0.000 1.201 245 A CA 0.388 52.019 52.037 -0.678 0.000 0.843 245 A CB -0.102 18.289 19.000 -1.015 0.000 0.873 245 A HN 0.862 nan 8.150 nan 0.000 0.492 246 Y N -0.810 119.481 120.300 -0.016 0.000 2.809 246 Y HA 0.252 4.802 4.550 0.001 0.000 0.251 246 Y C 0.504 176.459 175.900 0.091 0.000 1.136 246 Y CA -1.028 57.110 58.100 0.064 0.000 1.185 246 Y CB -0.336 38.233 38.460 0.181 0.000 1.260 246 Y HN 0.400 nan 8.280 nan 0.000 0.576 247 Q N 0.946 120.805 119.800 0.098 0.000 2.269 247 Q HA 0.276 4.617 4.340 0.001 0.000 0.300 247 Q C 1.413 177.465 176.000 0.087 0.000 1.070 247 Q CA 1.865 57.708 55.803 0.066 0.000 0.957 247 Q CB 0.377 29.107 28.738 -0.013 0.000 1.131 247 Q HN 0.756 nan 8.270 nan 0.000 0.377 248 G N 4.055 112.883 108.800 0.047 0.000 2.990 248 G HA2 -0.423 3.538 3.960 0.001 0.000 0.225 248 G HA3 -0.423 3.538 3.960 0.001 0.000 0.225 248 G C 0.387 175.297 174.900 0.016 0.000 1.304 248 G CA 0.431 45.513 45.100 -0.031 0.000 0.816 248 G HN 0.758 nan 8.290 nan 0.000 0.528 249 F N 2.861 122.800 119.950 -0.019 0.000 2.202 249 F HA 0.240 4.768 4.527 0.001 0.000 0.301 249 F C 2.767 178.565 175.800 -0.003 0.000 1.082 249 F CA 2.385 60.386 58.000 0.002 0.000 1.313 249 F CB -0.367 38.698 39.000 0.108 0.000 1.024 249 F HN 0.482 nan 8.300 nan 0.000 0.495 250 A N -0.543 122.347 122.820 0.116 0.000 1.873 250 A HA -0.162 4.159 4.320 0.001 0.000 0.215 250 A C 2.223 179.747 177.584 -0.100 0.000 1.186 250 A CA 2.283 54.322 52.037 0.004 0.000 0.616 250 A CB -1.070 18.001 19.000 0.118 0.000 0.823 250 A HN 0.482 nan 8.150 nan 0.000 0.442 251 S N -4.195 111.461 115.700 -0.073 0.000 2.604 251 S HA 0.450 4.921 4.470 0.001 0.000 0.235 251 S C 1.332 175.865 174.600 -0.112 0.000 1.043 251 S CA 1.057 59.206 58.200 -0.084 0.000 0.997 251 S CB 0.539 63.714 63.200 -0.043 0.000 0.956 251 S HN 1.977 nan 8.310 nan 0.000 0.535 252 G N 1.273 109.995 108.800 -0.130 0.000 2.213 252 G HA2 -0.201 3.760 3.960 0.001 0.000 0.236 252 G HA3 -0.201 3.760 3.960 0.001 0.000 0.236 252 G C -0.269 174.553 174.900 -0.131 0.000 0.991 252 G CA 0.195 45.207 45.100 -0.146 0.000 0.629 252 G HN 0.620 nan 8.290 nan 0.000 0.517 253 D N 0.741 121.084 120.400 -0.095 0.000 2.464 253 D HA 0.535 5.176 4.640 0.001 0.000 0.243 253 D C 1.606 177.872 176.300 -0.056 0.000 1.104 253 D CA 0.349 54.302 54.000 -0.078 0.000 0.883 253 D CB 0.385 41.151 40.800 -0.057 0.000 1.050 253 D HN 0.213 nan 8.370 nan 0.000 0.524 254 G N 2.903 111.657 108.800 -0.076 0.000 2.450 254 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 254 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 254 G C 1.106 175.995 174.900 -0.019 0.000 1.130 254 G CA 0.524 45.596 45.100 -0.047 0.000 0.760 254 G HN 0.461 nan 8.290 nan 0.000 0.557 255 D N 0.730 121.122 120.400 -0.014 0.000 2.123 255 D HA -0.045 4.596 4.640 0.001 0.000 0.200 255 D C 2.395 178.731 176.300 0.061 0.000 0.976 255 D CA 0.779 54.788 54.000 0.015 0.000 0.831 255 D CB -0.147 40.664 40.800 0.019 0.000 0.974 255 D HN 0.298 nan 8.370 nan 0.000 0.469 256 K N 0.564 120.987 120.400 0.039 0.000 2.147 256 K HA -0.113 4.208 4.320 0.001 0.000 0.205 256 K C 1.464 178.114 176.600 0.084 0.000 1.049 256 K CA 0.894 57.212 56.287 0.051 0.000 0.936 256 K CB 0.077 32.568 32.500 -0.015 0.000 0.722 256 K HN 0.059 nan 8.250 nan 0.000 0.446 257 D N 0.622 121.054 120.400 0.054 0.000 2.149 257 D HA -0.078 4.562 4.640 0.001 0.000 0.201 257 D C 1.478 177.797 176.300 0.032 0.000 0.972 257 D CA 0.917 54.957 54.000 0.067 0.000 0.835 257 D CB 0.003 40.840 40.800 0.063 0.000 0.966 257 D HN 0.173 nan 8.370 nan 0.000 0.476 258 A N -0.520 122.294 122.820 -0.010 0.000 2.251 258 A HA 0.039 4.360 4.320 0.001 0.000 0.209 258 A C 1.751 179.256 177.584 -0.131 0.000 1.187 258 A CA -0.198 51.770 52.037 -0.114 0.000 0.823 258 A CB -0.903 18.025 19.000 -0.120 0.000 0.846 258 A HN 0.322 nan 8.150 nan 0.000 0.486 259 W N 0.851 122.034 121.300 -0.195 0.000 2.358 259 W HA -0.196 4.464 4.660 -0.001 0.000 0.303 259 W C 2.164 178.532 176.519 -0.252 0.000 1.208 259 W CA 2.207 59.450 57.345 -0.169 0.000 1.274 259 W CB -0.049 29.349 29.460 -0.103 0.000 1.138 259 W HN 0.347 nan 8.180 nan 0.000 0.515 260 A N -0.105 122.590 122.820 -0.209 0.000 1.883 260 A HA -0.210 4.111 4.320 0.001 0.000 0.217 260 A C 2.007 179.086 177.584 -0.842 0.000 1.186 260 A CA 2.432 54.048 52.037 -0.702 0.000 0.624 260 A CB -1.285 16.723 19.000 -1.654 0.000 0.822 260 A HN 0.201 nan 8.150 nan 0.000 0.444 261 V N -0.045 119.242 119.914 -1.045 0.000 2.287 261 V HA -0.304 3.816 4.120 0.001 0.000 0.248 261 V C 2.670 178.375 176.094 -0.647 0.000 1.053 261 V CA 2.403 63.961 62.300 -1.236 0.000 1.027 261 V CB -0.836 30.393 31.823 -0.991 0.000 0.646 261 V HN 0.542 nan 8.190 nan 0.000 0.447 262 R N -0.871 119.317 120.500 -0.520 0.000 2.081 262 R HA -0.197 4.144 4.340 0.001 0.000 0.235 262 R C 2.364 178.420 176.300 -0.407 0.000 1.131 262 R CA 1.927 57.783 56.100 -0.407 0.000 0.960 262 R CB -0.545 29.535 30.300 -0.368 0.000 0.856 262 R HN 0.678 nan 8.270 nan 0.000 0.436 263 H N 0.063 118.731 119.070 -0.670 0.000 2.321 263 H HA -0.124 4.432 4.556 0.000 0.000 0.300 263 H C 1.611 176.781 175.328 -0.263 0.000 1.087 263 H CA 1.802 57.461 56.048 -0.648 0.000 1.319 263 H CB -0.184 28.867 29.762 -1.184 0.000 1.379 263 H HN 0.042 nan 8.280 nan 0.000 0.501 264 F N 0.340 120.029 119.950 -0.434 0.000 2.120 264 F HA -0.173 4.355 4.527 0.002 0.000 0.300 264 F C 2.530 178.163 175.800 -0.278 0.000 1.095 264 F CA 1.412 59.253 58.000 -0.264 0.000 1.249 264 F CB -0.669 38.323 39.000 -0.012 0.000 0.995 264 F HN 0.226 nan 8.300 nan 0.000 0.480 265 I N -0.182 120.319 120.570 -0.116 0.000 2.252 265 I HA -0.268 3.902 4.170 0.001 0.000 0.245 265 I C 2.525 178.532 176.117 -0.183 0.000 1.102 265 I CA 1.650 62.863 61.300 -0.146 0.000 1.385 265 I CB -0.596 37.298 38.000 -0.175 0.000 1.064 265 I HN 0.193 nan 8.210 nan 0.000 0.414 266 E N 0.907 120.957 120.200 -0.250 0.000 2.204 266 E HA -0.256 4.094 4.350 0.001 0.000 0.195 266 E C 1.621 178.076 176.600 -0.242 0.000 0.990 266 E CA 1.043 57.303 56.400 -0.234 0.000 0.821 266 E CB 0.056 29.610 29.700 -0.243 0.000 0.750 266 E HN 0.466 nan 8.360 nan 0.000 0.477 267 Q N -0.495 119.105 119.800 -0.333 0.000 2.365 267 Q HA 0.084 4.425 4.340 0.001 0.000 0.203 267 Q C 1.018 176.907 176.000 -0.185 0.000 0.929 267 Q CA 0.817 56.445 55.803 -0.292 0.000 0.948 267 Q CB 0.932 29.414 28.738 -0.426 0.000 1.043 267 Q HN 0.537 nan 8.270 nan 0.000 0.505 268 G N 0.990 109.705 108.800 -0.143 0.000 2.157 268 G HA2 -0.244 3.716 3.960 0.001 0.000 0.239 268 G HA3 -0.244 3.716 3.960 0.001 0.000 0.239 268 G C 0.134 174.994 174.900 -0.067 0.000 0.982 268 G CA -0.217 44.830 45.100 -0.090 0.000 0.650 268 G HN 0.340 nan 8.290 nan 0.000 0.527 269 I N 1.672 122.196 120.570 -0.076 0.000 2.301 269 I HA 0.248 4.419 4.170 0.001 0.000 0.292 269 I C -0.257 175.848 176.117 -0.020 0.000 1.046 269 I CA -0.823 60.461 61.300 -0.027 0.000 1.282 269 I CB 0.862 38.879 38.000 0.027 0.000 1.409 269 I HN -0.071 nan 8.210 nan 0.000 0.484 270 N N 7.073 125.764 118.700 -0.014 0.000 2.663 270 N HA 0.145 4.886 4.740 0.001 0.000 0.250 270 N C -0.125 175.332 175.510 -0.088 0.000 1.129 270 N CA -0.186 52.861 53.050 -0.005 0.000 0.995 270 N CB 0.699 39.229 38.487 0.072 0.000 1.324 270 N HN 0.454 nan 8.380 nan 0.000 0.512 271 V N -0.203 119.643 119.914 -0.114 0.000 3.133 271 V HA 0.455 4.576 4.120 0.001 0.000 0.305 271 V C 0.923 176.909 176.094 -0.180 0.000 1.084 271 V CA -1.082 61.097 62.300 -0.200 0.000 1.089 271 V CB 0.656 32.485 31.823 0.010 0.000 1.073 271 V HN 0.608 nan 8.190 nan 0.000 0.477 272 C N 3.365 122.541 119.300 -0.207 0.000 2.399 272 C HA 0.935 5.395 4.460 0.001 0.000 0.348 272 C C -0.457 174.308 174.990 -0.374 0.000 1.183 272 C CA -0.826 58.021 59.018 -0.285 0.000 2.023 272 C CB 0.597 28.256 27.740 -0.134 0.000 2.361 272 C HN 1.277 nan 8.230 nan 0.000 0.521 273 L N 1.716 122.629 121.223 -0.518 0.000 2.464 273 L HA 0.701 5.041 4.340 0.001 0.000 0.266 273 L C -0.860 175.918 176.870 -0.153 0.000 0.965 273 L CA -0.064 54.617 54.840 -0.265 0.000 0.833 273 L CB 1.427 43.345 42.059 -0.234 0.000 1.296 273 L HN 1.037 nan 8.230 nan 0.000 0.405 274 C N 3.562 122.879 119.300 0.029 0.000 2.329 274 C HA 0.739 5.199 4.460 0.001 0.000 0.329 274 C C -0.183 174.834 174.990 0.045 0.000 1.275 274 C CA -0.493 58.612 59.018 0.145 0.000 1.726 274 C CB 0.897 28.790 27.740 0.256 0.000 2.291 274 C HN 0.803 nan 8.230 nan 0.000 0.514 275 Q N 1.260 121.083 119.800 0.039 0.000 2.387 275 Q HA 0.700 5.041 4.340 0.001 0.000 0.273 275 Q C -0.730 175.245 176.000 -0.040 0.000 1.089 275 Q CA -0.294 55.474 55.803 -0.058 0.000 0.824 275 Q CB 2.295 30.986 28.738 -0.077 0.000 1.367 275 Q HN 0.720 nan 8.270 nan 0.000 0.443 276 S N 0.448 116.021 115.700 -0.213 0.000 2.541 276 S HA 0.468 4.939 4.470 0.001 0.000 0.280 276 S C -1.261 173.099 174.600 -0.400 0.000 1.112 276 S CA -0.380 57.709 58.200 -0.186 0.000 0.925 276 S CB 0.635 63.682 63.200 -0.255 0.000 1.067 276 S HN 0.640 nan 8.310 nan 0.000 0.479 277 Y N 2.703 122.939 120.300 -0.106 0.000 2.607 277 Y HA 0.391 4.941 4.550 0.001 0.000 0.266 277 Y C 1.852 177.596 175.900 -0.261 0.000 1.178 277 Y CA 0.225 58.247 58.100 -0.129 0.000 1.226 277 Y CB -0.080 38.323 38.460 -0.095 0.000 1.144 277 Y HN 0.808 nan 8.280 nan 0.000 0.528 278 A N 0.432 123.085 122.820 -0.278 0.000 1.873 278 A HA -0.115 4.205 4.320 0.001 0.000 0.215 278 A C 2.187 179.188 177.584 -0.971 0.000 1.186 278 A CA 1.473 53.175 52.037 -0.558 0.000 0.616 278 A CB -0.036 18.723 19.000 -0.402 0.000 0.823 278 A HN 0.126 nan 8.150 nan 0.000 0.442 279 K N 0.295 120.286 120.400 -0.681 0.000 2.078 279 K HA -0.064 4.256 4.320 0.001 0.000 0.203 279 K C 1.670 178.064 176.600 -0.342 0.000 1.043 279 K CA 1.282 57.158 56.287 -0.685 0.000 0.960 279 K CB -0.877 31.049 32.500 -0.956 0.000 0.761 279 K HN 0.642 nan 8.250 nan 0.000 0.448 280 N N 1.331 119.947 118.700 -0.140 0.000 2.223 280 N HA -0.144 4.597 4.740 0.001 0.000 0.185 280 N C 1.470 177.229 175.510 0.416 0.000 1.016 280 N CA 1.469 54.652 53.050 0.222 0.000 0.863 280 N CB -0.363 38.298 38.487 0.290 0.000 0.983 280 N HN 0.189 nan 8.380 nan 0.000 0.429 281 M N -1.369 118.356 119.600 0.207 0.000 2.333 281 M HA 0.277 4.758 4.480 0.001 0.000 0.257 281 M C 0.657 176.970 176.300 0.022 0.000 1.078 281 M CA 0.363 55.759 55.300 0.160 0.000 1.005 281 M CB 0.528 33.116 32.600 -0.020 0.000 1.444 281 M HN 0.318 nan 8.290 nan 0.000 0.496 282 G N 1.845 110.580 108.800 -0.109 0.000 2.249 282 G HA2 -0.247 3.713 3.960 0.001 0.000 0.273 282 G HA3 -0.247 3.713 3.960 0.001 0.000 0.273 282 G C 0.357 175.180 174.900 -0.129 0.000 1.036 282 G CA 0.011 45.031 45.100 -0.134 0.000 0.824 282 G HN 0.504 nan 8.290 nan 0.000 0.504 283 L N -0.948 120.124 121.223 -0.253 0.000 2.653 283 L HA 0.218 4.559 4.340 0.001 0.000 0.231 283 L C 2.328 179.148 176.870 -0.083 0.000 1.153 283 L CA -0.607 54.163 54.840 -0.117 0.000 0.933 283 L CB -0.430 41.560 42.059 -0.114 0.000 1.175 283 L HN 0.336 nan 8.230 nan 0.000 0.473 284 Y N 1.098 121.397 120.300 -0.001 0.000 1.657 284 Y HA -0.447 4.104 4.550 0.002 0.000 0.129 284 Y C 2.454 178.349 175.900 -0.009 0.000 0.911 284 Y CA 1.983 60.082 58.100 -0.000 0.000 0.638 284 Y CB -1.677 36.795 38.460 0.020 0.000 0.592 284 Y HN 0.248 nan 8.280 nan 0.000 0.685 285 G N -0.855 108.055 108.800 0.183 0.000 2.559 285 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 285 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 285 G C 1.294 176.206 174.900 0.020 0.000 1.126 285 G CA 0.882 46.031 45.100 0.081 0.000 0.778 285 G HN 0.467 nan 8.290 nan 0.000 0.543 286 E N 0.350 120.548 120.200 -0.004 0.000 2.347 286 E HA -0.037 4.314 4.350 0.001 0.000 0.196 286 E C 0.401 176.950 176.600 -0.084 0.000 1.008 286 E CA 0.114 56.480 56.400 -0.057 0.000 0.852 286 E CB 0.057 29.705 29.700 -0.087 0.000 0.783 286 E HN 0.140 nan 8.360 nan 0.000 0.505 287 R N -0.347 120.115 120.500 -0.063 0.000 2.983 287 R HA -0.119 4.221 4.340 0.001 0.000 0.272 287 R C -1.001 175.235 176.300 -0.108 0.000 0.926 287 R CA 0.208 56.266 56.100 -0.070 0.000 0.667 287 R CB -2.947 27.304 30.300 -0.082 0.000 1.540 287 R HN -0.055 nan 8.270 nan 0.000 0.467 288 V N 0.432 120.291 119.914 -0.091 0.000 2.409 288 V HA 0.915 5.035 4.120 0.001 0.000 0.291 288 V C 1.087 177.259 176.094 0.131 0.000 1.020 288 V CA 0.054 62.273 62.300 -0.135 0.000 0.848 288 V CB 2.169 33.833 31.823 -0.265 0.000 0.990 288 V HN 0.727 nan 8.190 nan 0.000 0.430 289 G N 2.763 111.684 108.800 0.202 0.000 2.663 289 G HA2 0.925 4.886 3.960 0.001 0.000 0.299 289 G HA3 0.925 4.886 3.960 0.001 0.000 0.299 289 G C -1.441 173.741 174.900 0.469 0.000 1.372 289 G CA -0.123 45.208 45.100 0.385 0.000 0.781 289 G HN 1.164 nan 8.290 nan 0.000 0.491 290 A N -1.123 121.912 122.820 0.358 0.000 2.594 290 A HA 0.761 5.081 4.320 0.001 0.000 0.295 290 A C -2.142 175.594 177.584 0.252 0.000 1.071 290 A CA -0.556 51.658 52.037 0.295 0.000 0.685 290 A CB 1.743 20.838 19.000 0.158 0.000 1.285 290 A HN 1.620 nan 8.150 nan 0.000 0.405 291 F N 1.183 121.174 119.950 0.069 0.000 2.482 291 F HA 0.725 5.253 4.527 0.002 0.000 0.331 291 F C -0.224 175.571 175.800 -0.010 0.000 1.115 291 F CA 0.007 58.015 58.000 0.014 0.000 0.955 291 F CB 2.239 41.256 39.000 0.027 0.000 1.136 291 F HN 0.469 nan 8.300 nan 0.000 0.452 292 T N 5.721 119.859 114.554 -0.694 0.000 2.824 292 T HA 0.551 4.902 4.350 0.001 0.000 0.282 292 T C -1.141 173.115 174.700 -0.740 0.000 0.993 292 T CA -0.568 61.230 62.100 -0.503 0.000 0.967 292 T CB 1.589 70.293 68.868 -0.272 0.000 0.960 292 T HN 0.341 nan 8.240 nan 0.000 0.441 293 V N 3.879 123.520 119.914 -0.455 0.000 2.357 293 V HA 0.339 4.460 4.120 0.001 0.000 0.284 293 V C 0.168 176.220 176.094 -0.069 0.000 1.018 293 V CA -0.858 61.282 62.300 -0.268 0.000 0.841 293 V CB 1.554 33.265 31.823 -0.187 0.000 0.991 293 V HN 0.719 nan 8.190 nan 0.000 0.437 294 V N 4.801 124.691 119.914 -0.039 0.000 2.470 294 V HA 0.205 4.326 4.120 0.001 0.000 0.276 294 V C 0.361 176.494 176.094 0.065 0.000 1.040 294 V CA 0.005 62.317 62.300 0.020 0.000 1.008 294 V CB 0.559 32.362 31.823 -0.035 0.000 0.990 294 V HN 1.035 nan 8.190 nan 0.000 0.477 295 C N 4.033 123.377 119.300 0.073 0.000 2.531 295 C HA 0.374 4.834 4.460 0.001 0.000 0.369 295 C C 1.997 177.024 174.990 0.063 0.000 1.258 295 C CA -0.912 58.153 59.018 0.078 0.000 1.876 295 C CB 1.644 29.418 27.740 0.057 0.000 2.256 295 C HN 0.987 nan 8.230 nan 0.000 0.510 296 K N 0.527 120.966 120.400 0.064 0.000 2.032 296 K HA -0.155 4.165 4.320 0.001 0.000 0.209 296 K C 0.091 176.710 176.600 0.031 0.000 1.048 296 K CA 2.413 58.728 56.287 0.047 0.000 0.927 296 K CB 0.002 32.532 32.500 0.049 0.000 0.712 296 K HN 0.944 nan 8.250 nan 0.000 0.441 297 D N -4.070 116.346 120.400 0.027 0.000 2.692 297 D HA 0.224 4.864 4.640 0.001 0.000 0.303 297 D C 0.105 176.404 176.300 -0.002 0.000 1.278 297 D CA -0.116 53.892 54.000 0.014 0.000 0.852 297 D CB 0.535 41.340 40.800 0.010 0.000 1.375 297 D HN -0.080 nan 8.370 nan 0.000 0.453 298 A N -0.363 122.448 122.820 -0.015 0.000 1.933 298 A HA -0.195 4.125 4.320 0.001 0.000 0.218 298 A C 1.784 179.339 177.584 -0.048 0.000 1.175 298 A CA 1.893 53.901 52.037 -0.047 0.000 0.628 298 A CB -0.849 18.122 19.000 -0.048 0.000 0.814 298 A HN 0.633 nan 8.150 nan 0.000 0.444 299 E N 0.125 120.309 120.200 -0.027 0.000 2.077 299 E HA -0.245 4.106 4.350 0.001 0.000 0.193 299 E C 1.987 178.574 176.600 -0.021 0.000 0.989 299 E CA 1.575 57.961 56.400 -0.024 0.000 0.800 299 E CB -0.256 29.437 29.700 -0.012 0.000 0.746 299 E HN 0.780 nan 8.360 nan 0.000 0.452 300 E N -0.035 120.160 120.200 -0.008 0.000 2.077 300 E HA -0.183 4.168 4.350 0.001 0.000 0.193 300 E C 1.958 178.550 176.600 -0.013 0.000 0.989 300 E CA 1.133 57.535 56.400 0.005 0.000 0.800 300 E CB -0.149 29.569 29.700 0.031 0.000 0.746 300 E HN 0.280 nan 8.360 nan 0.000 0.452 301 A N 1.130 123.928 122.820 -0.038 0.000 1.933 301 A HA -0.213 4.108 4.320 0.001 0.000 0.218 301 A C 2.041 179.564 177.584 -0.102 0.000 1.175 301 A CA 1.641 53.627 52.037 -0.085 0.000 0.628 301 A CB -0.381 18.534 19.000 -0.143 0.000 0.814 301 A HN 0.162 nan 8.150 nan 0.000 0.444 302 K N -0.730 119.619 120.400 -0.086 0.000 2.063 302 K HA -0.141 4.179 4.320 0.001 0.000 0.208 302 K C 2.368 178.934 176.600 -0.057 0.000 1.048 302 K CA 1.661 57.904 56.287 -0.075 0.000 0.928 302 K CB -0.157 32.308 32.500 -0.058 0.000 0.713 302 K HN 0.427 nan 8.250 nan 0.000 0.442 303 R N 0.056 120.529 120.500 -0.044 0.000 2.075 303 R HA -0.044 4.296 4.340 0.001 0.000 0.226 303 R C 2.308 178.576 176.300 -0.053 0.000 1.114 303 R CA 0.883 56.957 56.100 -0.043 0.000 0.972 303 R CB -0.298 29.981 30.300 -0.034 0.000 0.869 303 R HN -0.010 nan 8.270 nan 0.000 0.437 304 V N 1.564 121.454 119.914 -0.038 0.000 2.252 304 V HA -0.305 3.815 4.120 0.001 0.000 0.249 304 V C 2.370 178.408 176.094 -0.095 0.000 1.056 304 V CA 2.120 64.394 62.300 -0.042 0.000 1.022 304 V CB -0.542 31.243 31.823 -0.064 0.000 0.641 304 V HN 0.423 nan 8.190 nan 0.000 0.445 305 E N 0.673 120.816 120.200 -0.094 0.000 2.070 305 E HA -0.281 4.070 4.350 0.001 0.000 0.197 305 E C 2.343 178.922 176.600 -0.035 0.000 1.004 305 E CA 2.057 58.411 56.400 -0.076 0.000 0.805 305 E CB -0.177 29.471 29.700 -0.088 0.000 0.744 305 E HN 0.765 nan 8.360 nan 0.000 0.451 306 S N 0.173 115.856 115.700 -0.028 0.000 2.382 306 S HA -0.180 4.291 4.470 0.001 0.000 0.228 306 S C 1.913 176.531 174.600 0.030 0.000 1.027 306 S CA 0.936 59.134 58.200 -0.004 0.000 0.991 306 S CB -0.186 63.010 63.200 -0.007 0.000 0.823 306 S HN 0.245 nan 8.310 nan 0.000 0.469 307 Q N 0.970 120.794 119.800 0.039 0.000 2.245 307 Q HA 0.241 4.582 4.340 0.001 0.000 0.201 307 Q C 2.310 178.451 176.000 0.236 0.000 0.955 307 Q CA 0.665 56.548 55.803 0.133 0.000 0.870 307 Q CB -0.479 28.238 28.738 -0.035 0.000 0.945 307 Q HN 0.577 nan 8.270 nan 0.000 0.461 308 L N 0.399 121.703 121.223 0.134 0.000 2.027 308 L HA -0.178 4.162 4.340 0.001 0.000 0.206 308 L C 2.351 179.263 176.870 0.069 0.000 1.074 308 L CA 1.183 56.085 54.840 0.103 0.000 0.745 308 L CB -0.335 41.722 42.059 -0.004 0.000 0.898 308 L HN 0.132 nan 8.230 nan 0.000 0.433 309 K N 0.349 120.770 120.400 0.035 0.000 2.074 309 K HA -0.181 4.139 4.320 0.001 0.000 0.209 309 K C 1.996 178.596 176.600 0.000 0.000 1.048 309 K CA 1.450 57.739 56.287 0.004 0.000 0.926 309 K CB -0.242 32.255 32.500 -0.004 0.000 0.713 309 K HN 0.236 nan 8.250 nan 0.000 0.444 310 I N 0.774 121.370 120.570 0.043 0.000 2.567 310 I HA -0.254 3.916 4.170 0.001 0.000 0.257 310 I C 1.928 178.069 176.117 0.040 0.000 1.184 310 I CA 0.998 62.325 61.300 0.046 0.000 1.451 310 I CB -0.019 38.035 38.000 0.089 0.000 1.089 310 I HN 0.161 nan 8.210 nan 0.000 0.441 311 L N -0.348 120.916 121.223 0.068 0.000 2.253 311 L HA -0.020 4.321 4.340 0.001 0.000 0.205 311 L C 2.320 179.158 176.870 -0.054 0.000 1.078 311 L CA 0.671 55.539 54.840 0.047 0.000 0.805 311 L CB -0.048 42.093 42.059 0.136 0.000 0.963 311 L HN 0.107 nan 8.230 nan 0.000 0.459 312 I N -0.345 120.165 120.570 -0.099 0.000 2.202 312 I HA -0.307 3.863 4.170 0.001 0.000 0.242 312 I C 2.742 178.620 176.117 -0.398 0.000 1.091 312 I CA 1.157 62.281 61.300 -0.292 0.000 1.368 312 I CB -0.221 37.634 38.000 -0.242 0.000 1.058 312 I HN 0.197 nan 8.210 nan 0.000 0.410 313 R N 0.992 121.352 120.500 -0.233 0.000 2.103 313 R HA -0.174 4.167 4.340 0.001 0.000 0.242 313 R C -0.855 175.336 176.300 -0.181 0.000 1.142 313 R CA 1.828 57.805 56.100 -0.206 0.000 0.960 313 R CB -0.968 29.257 30.300 -0.124 0.000 0.858 313 R HN 0.273 nan 8.270 nan 0.000 0.439 314 P HA 0.038 nan 4.420 nan 0.000 0.253 314 P C 0.474 177.720 177.300 -0.089 0.000 1.260 314 P CA 0.609 63.654 63.100 -0.093 0.000 0.800 314 P CB 0.234 31.900 31.700 -0.057 0.000 1.162 315 L N -1.315 119.813 121.223 -0.159 0.000 2.130 315 L HA 0.018 4.359 4.340 0.001 0.000 0.200 315 L C 1.339 178.214 176.870 0.009 0.000 1.075 315 L CA 1.266 56.054 54.840 -0.086 0.000 0.768 315 L CB -0.163 41.832 42.059 -0.106 0.000 0.933 315 L HN 0.086 nan 8.230 nan 0.000 0.451 316 Y N -5.576 114.715 120.300 -0.014 0.000 3.024 316 Y HA 0.369 4.920 4.550 0.001 0.000 0.283 316 Y C 1.064 176.945 175.900 -0.031 0.000 1.040 316 Y CA -0.195 57.895 58.100 -0.015 0.000 1.283 316 Y CB -0.467 37.990 38.460 -0.006 0.000 1.367 316 Y HN -0.026 nan 8.280 nan 0.000 0.589 317 S N 0.818 116.418 115.700 -0.166 0.000 1.887 317 S HA -0.383 4.088 4.470 0.001 0.000 0.215 317 S C 0.068 174.598 174.600 -0.116 0.000 0.989 317 S CA 2.396 60.496 58.200 -0.165 0.000 1.659 317 S CB -1.545 61.553 63.200 -0.170 0.000 2.260 317 S HN 0.986 nan 8.310 nan 0.000 0.556 318 N N 0.264 119.017 118.700 0.088 0.000 2.859 318 N HA 0.627 5.368 4.740 0.001 0.000 0.250 318 N C -3.589 172.110 175.510 0.315 0.000 1.341 318 N CA -1.558 51.588 53.050 0.161 0.000 0.881 318 N CB 1.185 39.698 38.487 0.043 0.000 1.516 318 N HN 0.196 nan 8.380 nan 0.000 0.503 319 P HA 0.464 nan 4.420 nan 0.000 0.281 319 P C -2.731 174.585 177.300 0.028 0.000 1.264 319 P CA -1.411 61.759 63.100 0.117 0.000 0.824 319 P CB 0.116 31.878 31.700 0.103 0.000 1.092 320 P HA 0.072 nan 4.420 nan 0.000 0.271 320 P C 0.591 177.834 177.300 -0.094 0.000 1.216 320 P CA -0.245 62.817 63.100 -0.062 0.000 0.776 320 P CB 0.691 32.332 31.700 -0.097 0.000 0.881 321 L N 3.524 124.703 121.223 -0.073 0.000 2.102 321 L HA -0.032 4.309 4.340 0.001 0.000 0.202 321 L C 2.130 178.921 176.870 -0.131 0.000 1.076 321 L CA 1.801 56.588 54.840 -0.088 0.000 0.761 321 L CB -1.421 40.608 42.059 -0.049 0.000 0.921 321 L HN 0.296 nan 8.230 nan 0.000 0.444 322 N N -0.418 118.212 118.700 -0.116 0.000 2.025 322 N HA -0.155 4.585 4.740 0.001 0.000 0.194 322 N C 1.880 177.290 175.510 -0.166 0.000 1.044 322 N CA 1.922 54.901 53.050 -0.118 0.000 0.851 322 N CB -0.681 37.751 38.487 -0.092 0.000 1.036 322 N HN 0.377 nan 8.380 nan 0.000 0.422 323 G N -0.398 108.284 108.800 -0.197 0.000 2.418 323 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 323 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 323 G C 1.555 176.220 174.900 -0.392 0.000 1.158 323 G CA 1.040 45.987 45.100 -0.255 0.000 0.771 323 G HN 0.520 nan 8.290 nan 0.000 0.545 324 A N 0.420 122.941 122.820 -0.499 0.000 2.019 324 A HA 0.002 4.322 4.320 0.001 0.000 0.219 324 A C 2.412 179.771 177.584 -0.376 0.000 1.164 324 A CA 1.628 53.239 52.037 -0.710 0.000 0.644 324 A CB -0.341 18.240 19.000 -0.698 0.000 0.805 324 A HN 0.375 nan 8.150 nan 0.000 0.449 325 R N -0.754 119.601 120.500 -0.242 0.000 2.073 325 R HA 0.046 4.387 4.340 0.001 0.000 0.229 325 R C 1.959 178.166 176.300 -0.155 0.000 1.120 325 R CA 1.368 57.378 56.100 -0.150 0.000 0.967 325 R CB -0.369 29.865 30.300 -0.110 0.000 0.862 325 R HN 0.572 nan 8.270 nan 0.000 0.436 326 I N 0.454 120.912 120.570 -0.188 0.000 2.142 326 I HA -0.301 3.870 4.170 0.001 0.000 0.240 326 I C 2.579 178.559 176.117 -0.227 0.000 1.078 326 I CA 1.447 62.637 61.300 -0.184 0.000 1.343 326 I CB -0.409 37.483 38.000 -0.179 0.000 1.046 326 I HN 0.208 nan 8.210 nan 0.000 0.405 327 A N 0.695 123.331 122.820 -0.308 0.000 1.883 327 A HA -0.213 4.108 4.320 0.001 0.000 0.217 327 A C 2.545 180.006 177.584 -0.205 0.000 1.186 327 A CA 2.065 53.887 52.037 -0.357 0.000 0.624 327 A CB -1.043 17.636 19.000 -0.536 0.000 0.822 327 A HN 0.449 nan 8.150 nan 0.000 0.444 328 A N -0.985 121.788 122.820 -0.078 0.000 1.908 328 A HA -0.128 4.193 4.320 0.001 0.000 0.218 328 A C 2.309 179.859 177.584 -0.058 0.000 1.181 328 A CA 2.452 54.477 52.037 -0.019 0.000 0.627 328 A CB -1.385 17.631 19.000 0.027 0.000 0.818 328 A HN 0.464 nan 8.150 nan 0.000 0.445 329 T N 0.344 114.851 114.554 -0.079 0.000 2.746 329 T HA -0.106 4.245 4.350 0.001 0.000 0.267 329 T C 1.809 176.465 174.700 -0.072 0.000 1.039 329 T CA 1.572 63.633 62.100 -0.066 0.000 1.142 329 T CB -0.403 68.423 68.868 -0.070 0.000 0.866 329 T HN 0.450 nan 8.240 nan 0.000 0.444 330 I N 0.621 121.115 120.570 -0.126 0.000 2.202 330 I HA -0.092 4.079 4.170 0.001 0.000 0.242 330 I C 2.249 178.317 176.117 -0.082 0.000 1.091 330 I CA 1.220 62.443 61.300 -0.130 0.000 1.368 330 I CB -0.414 37.417 38.000 -0.282 0.000 1.058 330 I HN 0.179 nan 8.210 nan 0.000 0.410 331 L N 0.305 121.454 121.223 -0.123 0.000 2.141 331 L HA -0.145 4.196 4.340 0.001 0.000 0.209 331 L C 2.408 179.279 176.870 0.002 0.000 1.094 331 L CA 1.712 56.527 54.840 -0.042 0.000 0.763 331 L CB -0.816 41.204 42.059 -0.065 0.000 0.908 331 L HN 0.417 nan 8.230 nan 0.000 0.437 332 T N -4.879 109.667 114.554 -0.013 0.000 3.086 332 T HA 0.065 4.415 4.350 0.001 0.000 0.250 332 T C 0.705 175.409 174.700 0.007 0.000 1.074 332 T CA -0.041 62.059 62.100 -0.001 0.000 0.988 332 T CB 0.079 68.943 68.868 -0.007 0.000 0.988 332 T HN 0.138 nan 8.240 nan 0.000 0.530 333 S N 1.494 117.201 115.700 0.011 0.000 2.456 333 S HA 0.503 4.974 4.470 0.001 0.000 0.316 333 S C -2.235 172.386 174.600 0.036 0.000 1.089 333 S CA -1.467 56.743 58.200 0.017 0.000 1.101 333 S CB 1.863 65.069 63.200 0.010 0.000 0.995 333 S HN -0.084 nan 8.310 nan 0.000 0.468 334 P HA 0.016 nan 4.420 nan 0.000 0.221 334 P C 0.201 177.532 177.300 0.051 0.000 1.150 334 P CA 0.942 64.068 63.100 0.043 0.000 0.800 334 P CB 0.091 31.810 31.700 0.031 0.000 0.787 335 D N -0.676 119.750 120.400 0.043 0.000 2.123 335 D HA -0.091 4.550 4.640 0.001 0.000 0.200 335 D C 1.889 178.228 176.300 0.065 0.000 0.976 335 D CA 0.862 54.890 54.000 0.046 0.000 0.831 335 D CB -0.982 39.838 40.800 0.034 0.000 0.974 335 D HN 0.107 nan 8.370 nan 0.000 0.469 336 L N 0.153 121.415 121.223 0.064 0.000 2.093 336 L HA -0.074 4.267 4.340 0.001 0.000 0.208 336 L C 2.566 179.528 176.870 0.154 0.000 1.085 336 L CA 0.826 55.716 54.840 0.084 0.000 0.755 336 L CB -0.229 41.857 42.059 0.044 0.000 0.904 336 L HN 0.004 nan 8.230 nan 0.000 0.435 337 R N 0.615 121.209 120.500 0.156 0.000 2.062 337 R HA -0.209 4.132 4.340 0.001 0.000 0.231 337 R C 2.390 178.835 176.300 0.242 0.000 1.136 337 R CA 1.652 57.910 56.100 0.263 0.000 0.948 337 R CB -0.082 30.338 30.300 0.201 0.000 0.845 337 R HN 0.163 nan 8.270 nan 0.000 0.430 338 K N 0.505 120.985 120.400 0.134 0.000 2.020 338 K HA -0.284 4.037 4.320 0.001 0.000 0.212 338 K C 2.202 178.850 176.600 0.080 0.000 1.050 338 K CA 2.134 58.468 56.287 0.079 0.000 0.929 338 K CB -0.188 32.343 32.500 0.051 0.000 0.714 338 K HN 0.254 nan 8.250 nan 0.000 0.443 339 Q N -0.489 119.374 119.800 0.104 0.000 2.077 339 Q HA -0.239 4.102 4.340 0.001 0.000 0.206 339 Q C 1.921 178.012 176.000 0.152 0.000 0.989 339 Q CA 2.200 58.068 55.803 0.107 0.000 0.853 339 Q CB -0.324 28.478 28.738 0.106 0.000 0.907 339 Q HN 0.553 nan 8.270 nan 0.000 0.418 340 W N 1.003 122.320 121.300 0.028 0.000 2.335 340 W HA -0.198 4.462 4.660 0.001 0.000 0.311 340 W C 1.635 178.178 176.519 0.038 0.000 1.213 340 W CA 1.536 58.902 57.345 0.035 0.000 1.274 340 W CB -0.641 28.841 29.460 0.037 0.000 1.148 340 W HN 0.164 nan 8.180 nan 0.000 0.498 341 L N 0.398 121.451 121.223 -0.284 0.000 2.081 341 L HA -0.307 4.034 4.340 0.001 0.000 0.212 341 L C 2.674 179.362 176.870 -0.304 0.000 1.080 341 L CA 1.920 56.467 54.840 -0.489 0.000 0.754 341 L CB -1.022 40.877 42.059 -0.267 0.000 0.893 341 L HN 0.117 nan 8.230 nan 0.000 0.433 342 Q N -0.215 119.500 119.800 -0.142 0.000 2.050 342 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 342 Q C 2.159 178.115 176.000 -0.073 0.000 0.980 342 Q CA 1.708 57.461 55.803 -0.084 0.000 0.840 342 Q CB -0.009 28.715 28.738 -0.023 0.000 0.898 342 Q HN 0.494 nan 8.270 nan 0.000 0.424 343 E N -0.468 119.715 120.200 -0.029 0.000 2.110 343 E HA -0.176 4.175 4.350 0.001 0.000 0.193 343 E C 2.008 178.597 176.600 -0.018 0.000 0.988 343 E CA 1.303 57.736 56.400 0.054 0.000 0.804 343 E CB 0.033 29.841 29.700 0.179 0.000 0.745 343 E HN 0.133 nan 8.360 nan 0.000 0.458 344 V N 1.386 121.196 119.914 -0.174 0.000 2.295 344 V HA -0.273 3.847 4.120 0.001 0.000 0.246 344 V C 2.313 178.286 176.094 -0.201 0.000 1.049 344 V CA 1.750 63.929 62.300 -0.202 0.000 1.024 344 V CB -0.391 31.170 31.823 -0.437 0.000 0.648 344 V HN 0.180 nan 8.190 nan 0.000 0.447 345 K N 0.003 120.281 120.400 -0.203 0.000 2.074 345 K HA -0.193 4.128 4.320 0.001 0.000 0.209 345 K C 2.165 178.677 176.600 -0.146 0.000 1.048 345 K CA 1.665 57.852 56.287 -0.166 0.000 0.926 345 K CB -0.648 31.768 32.500 -0.140 0.000 0.713 345 K HN 0.548 nan 8.250 nan 0.000 0.444 346 G N 0.832 109.562 108.800 -0.117 0.000 2.422 346 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 346 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 346 G C 1.427 176.239 174.900 -0.148 0.000 1.146 346 G CA 0.822 45.861 45.100 -0.103 0.000 0.769 346 G HN 0.197 nan 8.290 nan 0.000 0.547 347 M N 0.759 120.215 119.600 -0.239 0.000 2.077 347 M HA 0.017 4.498 4.480 0.001 0.000 0.261 347 M C 3.131 179.204 176.300 -0.380 0.000 1.070 347 M CA 1.439 56.473 55.300 -0.444 0.000 1.125 347 M CB -0.433 31.750 32.600 -0.695 0.000 1.339 347 M HN 0.290 nan 8.290 nan 0.000 0.409 348 A N 0.579 123.149 122.820 -0.415 0.000 1.917 348 A HA -0.218 4.102 4.320 0.001 0.000 0.219 348 A C 1.665 179.110 177.584 -0.231 0.000 1.182 348 A CA 2.347 54.148 52.037 -0.394 0.000 0.633 348 A CB -0.883 17.927 19.000 -0.315 0.000 0.819 348 A HN 0.416 nan 8.150 nan 0.000 0.448 349 D N -1.153 119.146 120.400 -0.169 0.000 2.144 349 D HA -0.107 4.533 4.640 0.001 0.000 0.200 349 D C 2.106 178.357 176.300 -0.083 0.000 0.978 349 D CA 1.086 55.019 54.000 -0.111 0.000 0.833 349 D CB -0.258 40.487 40.800 -0.090 0.000 0.961 349 D HN 0.459 nan 8.370 nan 0.000 0.470 350 R N 0.175 120.636 120.500 -0.065 0.000 2.081 350 R HA -0.094 4.247 4.340 0.001 0.000 0.235 350 R C 1.841 178.129 176.300 -0.020 0.000 1.131 350 R CA 0.763 56.855 56.100 -0.013 0.000 0.960 350 R CB -0.038 30.301 30.300 0.064 0.000 0.856 350 R HN 0.110 nan 8.270 nan 0.000 0.436 351 I N 0.961 121.508 120.570 -0.040 0.000 2.252 351 I HA -0.240 3.931 4.170 0.001 0.000 0.245 351 I C 2.277 178.352 176.117 -0.070 0.000 1.102 351 I CA 1.252 62.516 61.300 -0.060 0.000 1.385 351 I CB -0.884 37.037 38.000 -0.131 0.000 1.064 351 I HN 0.216 nan 8.210 nan 0.000 0.414 352 I N -0.099 120.419 120.570 -0.086 0.000 2.286 352 I HA -0.282 3.888 4.170 0.001 0.000 0.248 352 I C 2.738 178.823 176.117 -0.052 0.000 1.115 352 I CA 1.191 62.450 61.300 -0.069 0.000 1.392 352 I CB -0.318 37.637 38.000 -0.075 0.000 1.065 352 I HN 0.159 nan 8.210 nan 0.000 0.418 353 S N 0.477 116.146 115.700 -0.051 0.000 2.368 353 S HA -0.169 4.302 4.470 0.001 0.000 0.225 353 S C 2.122 176.698 174.600 -0.040 0.000 1.030 353 S CA 1.307 59.482 58.200 -0.042 0.000 0.999 353 S CB -0.007 63.170 63.200 -0.038 0.000 0.844 353 S HN 0.228 nan 8.310 nan 0.000 0.459 354 M N 1.074 120.650 119.600 -0.041 0.000 2.175 354 M HA 0.035 4.516 4.480 0.001 0.000 0.264 354 M C 2.105 178.376 176.300 -0.048 0.000 1.063 354 M CA 1.280 56.554 55.300 -0.042 0.000 1.119 354 M CB -1.329 31.247 32.600 -0.040 0.000 1.377 354 M HN 0.330 nan 8.290 nan 0.000 0.415 355 R N -0.642 119.831 120.500 -0.045 0.000 2.073 355 R HA -0.089 4.251 4.340 0.001 0.000 0.234 355 R C 2.230 178.501 176.300 -0.050 0.000 1.134 355 R CA 1.881 57.954 56.100 -0.045 0.000 0.952 355 R CB -0.942 29.340 30.300 -0.029 0.000 0.850 355 R HN 0.343 nan 8.270 nan 0.000 0.433 356 T N 1.286 115.815 114.554 -0.041 0.000 2.684 356 T HA -0.195 4.156 4.350 0.001 0.000 0.267 356 T C 1.857 176.530 174.700 -0.044 0.000 1.036 356 T CA 1.380 63.458 62.100 -0.037 0.000 1.148 356 T CB -0.155 68.694 68.868 -0.032 0.000 0.863 356 T HN 0.344 nan 8.240 nan 0.000 0.436 357 Q N -0.089 119.683 119.800 -0.047 0.000 2.230 357 Q HA 0.031 4.372 4.340 0.001 0.000 0.202 357 Q C 2.279 178.238 176.000 -0.069 0.000 0.963 357 Q CA 0.614 56.388 55.803 -0.048 0.000 0.866 357 Q CB -0.234 28.480 28.738 -0.040 0.000 0.931 357 Q HN 0.304 nan 8.270 nan 0.000 0.452 358 L N -0.019 121.152 121.223 -0.087 0.000 2.017 358 L HA -0.151 4.190 4.340 0.001 0.000 0.208 358 L C 2.064 178.829 176.870 -0.174 0.000 1.073 358 L CA 1.535 56.292 54.840 -0.138 0.000 0.745 358 L CB -0.591 41.376 42.059 -0.154 0.000 0.894 358 L HN -0.024 nan 8.230 nan 0.000 0.432 359 V N -1.069 118.768 119.914 -0.127 0.000 2.407 359 V HA -0.276 3.845 4.120 0.001 0.000 0.248 359 V C 2.784 178.837 176.094 -0.068 0.000 1.055 359 V CA 1.798 64.041 62.300 -0.094 0.000 1.049 359 V CB -0.635 31.175 31.823 -0.022 0.000 0.662 359 V HN 0.642 nan 8.190 nan 0.000 0.455 360 S N 0.158 115.823 115.700 -0.058 0.000 2.356 360 S HA -0.235 4.236 4.470 0.001 0.000 0.223 360 S C 1.806 176.372 174.600 -0.058 0.000 1.032 360 S CA 2.285 60.460 58.200 -0.042 0.000 1.005 360 S CB -0.512 62.666 63.200 -0.037 0.000 0.867 360 S HN 0.746 nan 8.310 nan 0.000 0.449 361 N N 0.425 119.077 118.700 -0.081 0.000 2.244 361 N HA 0.058 4.799 4.740 0.001 0.000 0.183 361 N C 1.732 177.169 175.510 -0.123 0.000 1.016 361 N CA 1.101 54.099 53.050 -0.086 0.000 0.866 361 N CB -0.191 38.248 38.487 -0.080 0.000 0.980 361 N HN 0.322 nan 8.380 nan 0.000 0.430 362 L N 1.075 122.192 121.223 -0.176 0.000 2.012 362 L HA -0.201 4.140 4.340 0.001 0.000 0.210 362 L C 2.202 179.004 176.870 -0.114 0.000 1.073 362 L CA 1.363 56.074 54.840 -0.215 0.000 0.748 362 L CB -0.289 41.505 42.059 -0.441 0.000 0.891 362 L HN 0.109 nan 8.230 nan 0.000 0.431 363 K N 0.082 120.457 120.400 -0.042 0.000 2.044 363 K HA -0.225 4.096 4.320 0.001 0.000 0.210 363 K C 2.122 178.685 176.600 -0.061 0.000 1.049 363 K CA 1.630 57.904 56.287 -0.022 0.000 0.927 363 K CB -0.091 32.411 32.500 0.004 0.000 0.713 363 K HN 0.223 nan 8.250 nan 0.000 0.443 364 K N 0.581 120.943 120.400 -0.064 0.000 2.097 364 K HA -0.142 4.179 4.320 0.001 0.000 0.206 364 K C 1.855 178.406 176.600 -0.083 0.000 1.049 364 K CA 1.114 57.368 56.287 -0.055 0.000 0.933 364 K CB -0.009 32.468 32.500 -0.039 0.000 0.717 364 K HN 0.165 nan 8.250 nan 0.000 0.442 365 E N -0.404 119.710 120.200 -0.144 0.000 2.265 365 E HA -0.120 4.231 4.350 0.001 0.000 0.196 365 E C 1.267 177.632 176.600 -0.392 0.000 0.996 365 E CA 1.110 57.366 56.400 -0.241 0.000 0.832 365 E CB 0.071 29.574 29.700 -0.327 0.000 0.756 365 E HN 0.585 nan 8.360 nan 0.000 0.491 366 G N 1.470 110.095 108.800 -0.293 0.000 2.144 366 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 366 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 366 G C 0.396 175.181 174.900 -0.192 0.000 0.988 366 G CA 0.488 45.472 45.100 -0.193 0.000 0.659 366 G HN 0.292 nan 8.290 nan 0.000 0.522 367 S N 0.216 115.739 115.700 -0.295 0.000 2.558 367 S HA 0.424 4.895 4.470 0.001 0.000 0.291 367 S C 1.623 176.288 174.600 0.108 0.000 1.306 367 S CA 1.171 59.431 58.200 0.100 0.000 1.056 367 S CB 0.674 64.094 63.200 0.367 0.000 0.836 367 S HN 1.633 nan 8.310 nan 0.000 0.504 368 S N 3.028 118.758 115.700 0.051 0.000 2.603 368 S HA 0.245 4.716 4.470 0.001 0.000 0.232 368 S C 0.044 174.536 174.600 -0.180 0.000 1.016 368 S CA -0.435 57.721 58.200 -0.073 0.000 0.976 368 S CB -0.233 62.896 63.200 -0.119 0.000 0.921 368 S HN 0.820 nan 8.310 nan 0.000 0.516 369 H N 2.353 121.406 119.070 -0.028 0.000 2.690 369 H HA 0.402 4.959 4.556 0.001 0.000 0.365 369 H C 0.278 175.389 175.328 -0.362 0.000 1.142 369 H CA -0.052 55.826 56.048 -0.284 0.000 1.417 369 H CB 0.305 29.726 29.762 -0.569 0.000 1.446 369 H HN 0.182 nan 8.280 nan 0.000 0.599 370 N N 1.964 120.534 118.700 -0.216 0.000 2.420 370 N HA -0.036 4.704 4.740 0.001 0.000 0.262 370 N C -0.866 174.528 175.510 -0.192 0.000 1.144 370 N CA -0.146 52.831 53.050 -0.121 0.000 0.952 370 N CB 0.237 38.699 38.487 -0.042 0.000 1.081 370 N HN 0.590 nan 8.380 nan 0.000 0.480 371 W N 1.843 123.182 121.300 0.064 0.000 2.966 371 W HA 0.182 4.843 4.660 0.001 0.000 0.406 371 W C 1.552 177.931 176.519 -0.235 0.000 1.027 371 W CA -0.420 56.855 57.345 -0.118 0.000 1.930 371 W CB 0.333 29.724 29.460 -0.116 0.000 1.144 371 W HN 0.651 nan 8.180 nan 0.000 0.626 372 Q N 0.059 119.924 119.800 0.110 0.000 2.369 372 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 372 Q C 1.890 177.941 176.000 0.084 0.000 0.963 372 Q CA 1.557 57.407 55.803 0.078 0.000 0.894 372 Q CB -0.815 27.972 28.738 0.081 0.000 0.965 372 Q HN 0.471 nan 8.270 nan 0.000 0.475 373 H N 1.032 120.182 119.070 0.134 0.000 2.426 373 H HA -0.130 4.427 4.556 0.001 0.000 0.298 373 H C 1.753 177.181 175.328 0.167 0.000 1.107 373 H CA 1.413 57.547 56.048 0.145 0.000 1.298 373 H CB -0.615 29.246 29.762 0.165 0.000 1.377 373 H HN 0.358 nan 8.280 nan 0.000 0.519 374 I N 1.868 122.366 120.570 -0.120 0.000 2.286 374 I HA -0.206 3.965 4.170 0.001 0.000 0.248 374 I C 2.435 178.563 176.117 0.019 0.000 1.115 374 I CA 1.929 63.212 61.300 -0.028 0.000 1.392 374 I CB -0.242 37.702 38.000 -0.093 0.000 1.065 374 I HN 0.417 nan 8.210 nan 0.000 0.418 375 T N -3.539 111.024 114.554 0.015 0.000 3.051 375 T HA 0.024 4.375 4.350 0.001 0.000 0.255 375 T C 1.389 176.108 174.700 0.031 0.000 1.085 375 T CA 0.329 62.438 62.100 0.015 0.000 1.109 375 T CB -0.156 68.715 68.868 0.004 0.000 0.921 375 T HN 0.113 nan 8.240 nan 0.000 0.488 376 D N 1.735 122.170 120.400 0.059 0.000 2.149 376 D HA 0.040 4.681 4.640 0.001 0.000 0.201 376 D C 1.216 177.562 176.300 0.078 0.000 0.972 376 D CA 0.817 54.857 54.000 0.067 0.000 0.835 376 D CB -0.152 40.704 40.800 0.093 0.000 0.966 376 D HN 0.567 nan 8.370 nan 0.000 0.476 377 Q N -0.243 119.624 119.800 0.112 0.000 2.471 377 Q HA 0.502 4.842 4.340 0.001 0.000 0.223 377 Q C -0.156 175.891 176.000 0.077 0.000 1.045 377 Q CA 0.117 55.995 55.803 0.125 0.000 0.956 377 Q CB 1.545 30.395 28.738 0.187 0.000 1.249 377 Q HN 0.091 nan 8.270 nan 0.000 0.549 378 I N -0.184 120.433 120.570 0.077 0.000 2.656 378 I HA 0.560 4.730 4.170 0.001 0.000 0.292 378 I C 0.003 176.124 176.117 0.007 0.000 1.144 378 I CA -0.435 60.885 61.300 0.034 0.000 1.038 378 I CB 2.162 40.192 38.000 0.050 0.000 1.244 378 I HN 0.831 nan 8.210 nan 0.000 0.420 379 G N 4.818 113.579 108.800 -0.065 0.000 2.610 379 G HA2 -0.194 3.766 3.960 0.001 0.000 0.304 379 G HA3 -0.194 3.766 3.960 0.001 0.000 0.304 379 G C 0.171 174.985 174.900 -0.144 0.000 1.309 379 G CA -0.032 44.989 45.100 -0.132 0.000 0.906 379 G HN 0.857 nan 8.290 nan 0.000 0.521 380 M N -1.526 117.944 119.600 -0.216 0.000 2.595 380 M HA 0.537 5.018 4.480 0.001 0.000 0.248 380 M C 0.075 176.080 176.300 -0.493 0.000 1.119 380 M CA 0.804 55.914 55.300 -0.318 0.000 1.079 380 M CB 0.122 32.576 32.600 -0.243 0.000 1.472 380 M HN 0.209 nan 8.290 nan 0.000 0.501 381 F N 1.139 121.112 119.950 0.039 0.000 2.443 381 F HA 0.521 5.049 4.527 0.001 0.000 0.335 381 F C -0.220 175.653 175.800 0.121 0.000 1.104 381 F CA -1.774 56.275 58.000 0.081 0.000 1.013 381 F CB 1.532 40.569 39.000 0.061 0.000 1.136 381 F HN 0.084 nan 8.300 nan 0.000 0.470 382 C N 5.448 124.969 119.300 0.369 0.000 2.381 382 C HA 0.580 5.041 4.460 0.001 0.000 0.328 382 C C -0.898 174.361 174.990 0.449 0.000 1.190 382 C CA -0.997 58.221 59.018 0.333 0.000 1.369 382 C CB -0.925 26.946 27.740 0.218 0.000 2.029 382 C HN 0.607 nan 8.230 nan 0.000 0.448 383 F N 5.540 125.602 119.950 0.187 0.000 2.462 383 F HA 0.234 4.762 4.527 0.002 0.000 0.360 383 F C 2.017 177.997 175.800 0.299 0.000 1.134 383 F CA 0.436 58.526 58.000 0.151 0.000 1.148 383 F CB 1.113 40.092 39.000 -0.036 0.000 1.147 383 F HN 0.822 nan 8.300 nan 0.000 0.550 384 T N -0.280 114.441 114.554 0.278 0.000 2.904 384 T HA 0.132 4.483 4.350 0.001 0.000 0.267 384 T C 1.766 176.750 174.700 0.474 0.000 1.059 384 T CA 0.872 63.213 62.100 0.401 0.000 1.137 384 T CB -0.363 68.643 68.868 0.229 0.000 0.879 384 T HN 0.952 nan 8.240 nan 0.000 0.467 385 G N 1.081 109.997 108.800 0.192 0.000 2.176 385 G HA2 -0.178 3.783 3.960 0.001 0.000 0.232 385 G HA3 -0.178 3.783 3.960 0.001 0.000 0.232 385 G C -0.034 174.888 174.900 0.037 0.000 0.986 385 G CA -0.009 45.140 45.100 0.082 0.000 0.643 385 G HN 0.650 nan 8.290 nan 0.000 0.522 386 L N 0.538 121.797 121.223 0.060 0.000 2.426 386 L HA 0.385 4.726 4.340 0.001 0.000 0.271 386 L C 1.074 177.923 176.870 -0.036 0.000 1.169 386 L CA -0.041 54.812 54.840 0.022 0.000 0.836 386 L CB 0.539 42.616 42.059 0.030 0.000 1.112 386 L HN 0.064 nan 8.230 nan 0.000 0.465 387 K N 3.001 123.385 120.400 -0.028 0.000 2.098 387 K HA 0.230 4.551 4.320 0.001 0.000 0.257 387 K C -1.579 175.003 176.600 -0.030 0.000 0.999 387 K CA -1.533 54.736 56.287 -0.030 0.000 0.924 387 K CB 0.941 33.428 32.500 -0.021 0.000 1.028 387 K HN 0.233 nan 8.250 nan 0.000 0.466 388 P HA -0.185 nan 4.420 nan 0.000 0.216 388 P C 0.183 177.476 177.300 -0.012 0.000 1.150 388 P CA 1.404 64.491 63.100 -0.022 0.000 0.837 388 P CB 0.254 31.946 31.700 -0.013 0.000 0.786 389 E N -0.151 120.044 120.200 -0.008 0.000 2.077 389 E HA -0.196 4.154 4.350 0.001 0.000 0.193 389 E C 2.173 178.772 176.600 -0.001 0.000 0.989 389 E CA 1.164 57.563 56.400 -0.002 0.000 0.800 389 E CB -0.954 28.746 29.700 0.000 0.000 0.746 389 E HN 0.399 nan 8.360 nan 0.000 0.452 390 Q N 0.350 120.147 119.800 -0.005 0.000 2.050 390 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 390 Q C 2.354 178.349 176.000 -0.008 0.000 0.980 390 Q CA 1.558 57.359 55.803 -0.004 0.000 0.840 390 Q CB -0.218 28.516 28.738 -0.008 0.000 0.898 390 Q HN 0.171 nan 8.270 nan 0.000 0.424 391 V N 1.288 121.192 119.914 -0.017 0.000 2.324 391 V HA -0.305 3.816 4.120 0.001 0.000 0.250 391 V C 1.923 178.005 176.094 -0.019 0.000 1.060 391 V CA 2.190 64.476 62.300 -0.023 0.000 1.042 391 V CB -0.554 31.253 31.823 -0.028 0.000 0.650 391 V HN 0.355 nan 8.190 nan 0.000 0.450 392 E N -0.372 119.822 120.200 -0.011 0.000 2.077 392 E HA -0.186 4.165 4.350 0.001 0.000 0.193 392 E C 2.503 179.102 176.600 -0.002 0.000 0.989 392 E CA 1.054 57.449 56.400 -0.009 0.000 0.800 392 E CB -0.173 29.526 29.700 -0.001 0.000 0.746 392 E HN 0.501 nan 8.360 nan 0.000 0.452 393 R N 0.244 120.755 120.500 0.017 0.000 2.091 393 R HA -0.153 4.188 4.340 0.001 0.000 0.238 393 R C 2.422 178.783 176.300 0.102 0.000 1.136 393 R CA 1.045 57.177 56.100 0.053 0.000 0.959 393 R CB -0.390 29.954 30.300 0.073 0.000 0.856 393 R HN 0.220 nan 8.270 nan 0.000 0.437 394 L N -0.147 121.117 121.223 0.067 0.000 2.056 394 L HA -0.170 4.171 4.340 0.001 0.000 0.207 394 L C 2.355 179.234 176.870 0.015 0.000 1.078 394 L CA 1.386 56.276 54.840 0.083 0.000 0.749 394 L CB -0.514 41.535 42.059 -0.016 0.000 0.901 394 L HN 0.242 nan 8.230 nan 0.000 0.433 395 T N -0.702 113.786 114.554 -0.110 0.000 2.668 395 T HA -0.201 4.149 4.350 0.001 0.000 0.262 395 T C 1.956 176.543 174.700 -0.188 0.000 1.045 395 T CA 1.335 63.244 62.100 -0.318 0.000 1.152 395 T CB -0.064 68.629 68.868 -0.293 0.000 0.864 395 T HN 0.135 nan 8.240 nan 0.000 0.419 396 K N 0.852 121.205 120.400 -0.078 0.000 2.026 396 K HA -0.042 4.279 4.320 0.001 0.000 0.208 396 K C 2.359 178.921 176.600 -0.063 0.000 1.048 396 K CA 1.313 57.572 56.287 -0.047 0.000 0.929 396 K CB 0.022 32.506 32.500 -0.027 0.000 0.713 396 K HN 0.441 nan 8.250 nan 0.000 0.439 397 E N -1.607 118.547 120.200 -0.077 0.000 2.340 397 E HA 0.019 4.370 4.350 0.001 0.000 0.194 397 E C 0.874 177.191 176.600 -0.471 0.000 0.996 397 E CA 0.507 56.738 56.400 -0.283 0.000 0.869 397 E CB 0.315 29.790 29.700 -0.374 0.000 0.835 397 E HN 0.209 nan 8.360 nan 0.000 0.493 398 F N -0.203 119.756 119.950 0.016 0.000 2.746 398 F HA 0.220 4.748 4.527 0.001 0.000 0.313 398 F C 0.586 176.489 175.800 0.171 0.000 1.095 398 F CA -0.127 57.929 58.000 0.094 0.000 1.224 398 F CB 0.966 39.944 39.000 -0.036 0.000 1.060 398 F HN -0.303 nan 8.300 nan 0.000 0.584 399 S N 0.577 116.371 115.700 0.156 0.000 3.698 399 S HA -0.128 4.342 4.470 0.001 0.000 0.338 399 S C -0.225 174.492 174.600 0.195 0.000 1.089 399 S CA 0.182 58.453 58.200 0.119 0.000 0.991 399 S CB -1.898 61.463 63.200 0.268 0.000 0.909 399 S HN 0.028 nan 8.310 nan 0.000 0.485 400 V N 2.364 122.317 119.914 0.064 0.000 2.333 400 V HA 0.371 4.492 4.120 0.001 0.000 0.274 400 V C -0.114 175.940 176.094 -0.067 0.000 1.028 400 V CA -0.361 62.007 62.300 0.113 0.000 0.851 400 V CB 0.310 32.190 31.823 0.095 0.000 1.000 400 V HN 0.412 nan 8.190 nan 0.000 0.456 401 Y N 6.561 126.958 120.300 0.161 0.000 2.326 401 Y HA 0.732 5.283 4.550 0.001 0.000 0.337 401 Y C 0.417 176.353 175.900 0.060 0.000 1.023 401 Y CA -0.482 57.692 58.100 0.124 0.000 1.143 401 Y CB 1.344 39.913 38.460 0.183 0.000 1.183 401 Y HN 0.730 nan 8.280 nan 0.000 0.485 402 M N -0.040 119.649 119.600 0.148 0.000 2.880 402 M HA 0.615 5.096 4.480 0.001 0.000 0.269 402 M C -0.934 175.412 176.300 0.078 0.000 1.248 402 M CA -1.097 54.262 55.300 0.099 0.000 0.821 402 M CB 1.865 34.499 32.600 0.056 0.000 1.650 402 M HN 0.405 nan 8.290 nan 0.000 0.479 403 T N -1.385 113.204 114.554 0.057 0.000 2.882 403 T HA 0.408 4.759 4.350 0.001 0.000 0.287 403 T C 0.711 175.405 174.700 -0.010 0.000 1.014 403 T CA -0.816 61.305 62.100 0.035 0.000 1.049 403 T CB 0.975 69.867 68.868 0.041 0.000 1.001 403 T HN 0.704 nan 8.240 nan 0.000 0.525 404 K N 1.009 121.404 120.400 -0.009 0.000 2.280 404 K HA -0.090 4.231 4.320 0.001 0.000 0.202 404 K C 1.482 178.035 176.600 -0.079 0.000 1.047 404 K CA 1.164 57.433 56.287 -0.030 0.000 0.942 404 K CB -0.419 32.077 32.500 -0.008 0.000 0.739 404 K HN 0.842 nan 8.250 nan 0.000 0.457 405 D N -0.499 119.833 120.400 -0.114 0.000 2.363 405 D HA -0.023 4.617 4.640 0.001 0.000 0.226 405 D C 1.147 177.111 176.300 -0.560 0.000 1.020 405 D CA 0.869 54.719 54.000 -0.251 0.000 0.892 405 D CB -0.142 40.578 40.800 -0.133 0.000 0.900 405 D HN 0.235 nan 8.370 nan 0.000 0.531 406 G N 0.512 109.102 108.800 -0.351 0.000 2.176 406 G HA2 -0.334 3.627 3.960 0.001 0.000 0.253 406 G HA3 -0.334 3.627 3.960 0.001 0.000 0.253 406 G C 0.257 174.981 174.900 -0.294 0.000 0.979 406 G CA -0.017 44.893 45.100 -0.317 0.000 0.641 406 G HN 0.579 nan 8.290 nan 0.000 0.530 407 R N 1.036 121.372 120.500 -0.273 0.000 2.370 407 R HA 0.474 4.815 4.340 0.001 0.000 0.309 407 R C 0.848 177.221 176.300 0.121 0.000 1.059 407 R CA -0.175 55.960 56.100 0.057 0.000 0.981 407 R CB -0.101 30.355 30.300 0.260 0.000 0.972 407 R HN 0.651 nan 8.270 nan 0.000 0.437 408 I N 0.978 121.649 120.570 0.169 0.000 2.412 408 I HA 0.290 4.461 4.170 0.001 0.000 0.296 408 I C -0.013 176.249 176.117 0.242 0.000 0.987 408 I CA -0.582 60.812 61.300 0.156 0.000 1.180 408 I CB 2.081 40.132 38.000 0.085 0.000 1.340 408 I HN 0.393 nan 8.210 nan 0.000 0.455 409 S N 4.656 120.494 115.700 0.230 0.000 2.423 409 S HA 0.178 4.649 4.470 0.001 0.000 0.302 409 S C 1.180 175.795 174.600 0.026 0.000 1.143 409 S CA -0.672 57.622 58.200 0.156 0.000 1.080 409 S CB 0.449 63.748 63.200 0.164 0.000 1.081 409 S HN 0.581 nan 8.310 nan 0.000 0.522 410 V N 5.726 125.633 119.914 -0.011 0.000 2.546 410 V HA -0.256 3.865 4.120 0.001 0.000 0.254 410 V C 2.748 178.814 176.094 -0.047 0.000 1.076 410 V CA 2.185 64.469 62.300 -0.027 0.000 1.087 410 V CB -1.534 30.270 31.823 -0.033 0.000 0.674 410 V HN 0.962 nan 8.190 nan 0.000 0.470 411 A N 0.543 123.327 122.820 -0.060 0.000 2.125 411 A HA -0.035 4.286 4.320 0.001 0.000 0.219 411 A C 2.253 179.756 177.584 -0.136 0.000 1.156 411 A CA 1.601 53.578 52.037 -0.099 0.000 0.671 411 A CB -0.733 18.228 19.000 -0.065 0.000 0.794 411 A HN 0.575 nan 8.150 nan 0.000 0.459 412 G N -1.078 107.670 108.800 -0.088 0.000 2.777 412 G HA2 0.321 4.282 3.960 0.001 0.000 0.211 412 G HA3 0.321 4.282 3.960 0.001 0.000 0.211 412 G C 0.417 175.285 174.900 -0.052 0.000 1.149 412 G CA 0.406 45.454 45.100 -0.087 0.000 0.785 412 G HN 0.251 nan 8.290 nan 0.000 0.536 413 V N 1.850 121.737 119.914 -0.045 0.000 2.583 413 V HA 0.516 4.636 4.120 0.001 0.000 0.287 413 V C 0.580 176.648 176.094 -0.043 0.000 1.051 413 V CA -0.043 62.239 62.300 -0.029 0.000 1.010 413 V CB 0.904 32.709 31.823 -0.031 0.000 0.988 413 V HN 0.370 nan 8.190 nan 0.000 0.478 414 T N -0.050 114.488 114.554 -0.026 0.000 2.883 414 T HA 0.343 4.693 4.350 0.001 0.000 0.296 414 T C 0.915 175.605 174.700 -0.017 0.000 1.117 414 T CA -0.036 62.045 62.100 -0.031 0.000 1.006 414 T CB 1.686 70.538 68.868 -0.027 0.000 1.191 414 T HN 0.511 nan 8.240 nan 0.000 0.508 415 S N 0.509 116.198 115.700 -0.019 0.000 2.419 415 S HA 0.010 4.481 4.470 0.001 0.000 0.233 415 S C 2.269 176.867 174.600 -0.002 0.000 1.016 415 S CA 0.946 59.139 58.200 -0.012 0.000 0.974 415 S CB -1.041 62.150 63.200 -0.015 0.000 0.786 415 S HN 1.051 nan 8.310 nan 0.000 0.492 416 G N 3.227 112.026 108.800 -0.002 0.000 2.402 416 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 416 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 416 G C 1.310 176.223 174.900 0.021 0.000 1.162 416 G CA 1.072 46.175 45.100 0.004 0.000 0.777 416 G HN 0.723 nan 8.290 nan 0.000 0.539 417 N N -0.273 118.447 118.700 0.033 0.000 2.254 417 N HA 0.072 4.812 4.740 0.001 0.000 0.190 417 N C 1.593 177.165 175.510 0.102 0.000 1.107 417 N CA 0.571 53.669 53.050 0.081 0.000 0.869 417 N CB 0.094 38.634 38.487 0.087 0.000 0.983 417 N HN 0.106 nan 8.380 nan 0.000 0.487 418 V N 0.471 120.411 119.914 0.045 0.000 2.490 418 V HA -0.036 4.084 4.120 0.001 0.000 0.250 418 V C 2.039 178.144 176.094 0.019 0.000 1.061 418 V CA 2.184 64.494 62.300 0.016 0.000 1.064 418 V CB -1.010 30.802 31.823 -0.018 0.000 0.670 418 V HN 0.477 nan 8.190 nan 0.000 0.461 419 G N -1.612 107.216 108.800 0.046 0.000 2.421 419 G HA2 -0.343 3.617 3.960 0.001 0.000 0.216 419 G HA3 -0.343 3.617 3.960 0.001 0.000 0.216 419 G C 1.513 176.467 174.900 0.092 0.000 1.171 419 G CA 1.110 46.239 45.100 0.047 0.000 0.775 419 G HN 0.608 nan 8.290 nan 0.000 0.543 420 Y N 0.668 120.976 120.300 0.014 0.000 2.207 420 Y HA -0.078 4.473 4.550 0.001 0.000 0.287 420 Y C 2.449 178.360 175.900 0.018 0.000 1.156 420 Y CA 1.443 59.572 58.100 0.049 0.000 1.182 420 Y CB -0.232 38.265 38.460 0.062 0.000 0.979 420 Y HN 0.144 nan 8.280 nan 0.000 0.521 421 L N 0.398 121.604 121.223 -0.027 0.000 2.046 421 L HA -0.065 4.276 4.340 0.001 0.000 0.208 421 L C 2.439 179.151 176.870 -0.264 0.000 1.077 421 L CA 2.098 56.841 54.840 -0.163 0.000 0.747 421 L CB -1.371 40.644 42.059 -0.073 0.000 0.896 421 L HN 0.245 nan 8.230 nan 0.000 0.432 422 A N -1.409 121.297 122.820 -0.190 0.000 1.877 422 A HA -0.299 4.022 4.320 0.001 0.000 0.216 422 A C 2.282 179.745 177.584 -0.202 0.000 1.186 422 A CA 1.778 53.682 52.037 -0.221 0.000 0.620 422 A CB -1.063 17.845 19.000 -0.153 0.000 0.822 422 A HN 0.697 nan 8.150 nan 0.000 0.443 423 H N 0.092 119.026 119.070 -0.227 0.000 2.290 423 H HA -0.067 4.490 4.556 0.001 0.000 0.298 423 H C 2.238 177.309 175.328 -0.429 0.000 1.087 423 H CA 2.401 58.323 56.048 -0.210 0.000 1.291 423 H CB -0.355 29.317 29.762 -0.150 0.000 1.369 423 H HN 0.392 nan 8.280 nan 0.000 0.492 424 A N 0.631 122.975 122.820 -0.793 0.000 1.883 424 A HA -0.149 4.172 4.320 0.001 0.000 0.217 424 A C 2.660 179.675 177.584 -0.950 0.000 1.186 424 A CA 1.855 52.998 52.037 -1.489 0.000 0.624 424 A CB -0.947 17.184 19.000 -1.447 0.000 0.822 424 A HN 0.537 nan 8.150 nan 0.000 0.444 425 I N -1.301 118.929 120.570 -0.567 0.000 2.226 425 I HA -0.283 3.888 4.170 0.001 0.000 0.245 425 I C 2.547 178.536 176.117 -0.214 0.000 1.100 425 I CA 1.852 62.936 61.300 -0.361 0.000 1.374 425 I CB -0.488 37.272 38.000 -0.401 0.000 1.057 425 I HN 0.584 nan 8.210 nan 0.000 0.413 426 H N 1.150 120.027 119.070 -0.322 0.000 2.321 426 H HA -0.182 4.375 4.556 0.001 0.000 0.300 426 H C 2.226 177.454 175.328 -0.168 0.000 1.087 426 H CA 1.696 57.644 56.048 -0.167 0.000 1.319 426 H CB -0.050 29.604 29.762 -0.180 0.000 1.379 426 H HN 0.197 nan 8.280 nan 0.000 0.501 427 Q N 0.063 119.567 119.800 -0.493 0.000 2.096 427 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 427 Q C 2.562 178.427 176.000 -0.225 0.000 0.982 427 Q CA 1.841 57.395 55.803 -0.416 0.000 0.850 427 Q CB -0.780 27.772 28.738 -0.310 0.000 0.901 427 Q HN 0.617 nan 8.270 nan 0.000 0.422 428 V N -1.170 118.628 119.914 -0.193 0.000 3.461 428 V HA 0.003 4.123 4.120 0.001 0.000 0.267 428 V C 1.685 177.756 176.094 -0.039 0.000 1.186 428 V CA 1.736 63.992 62.300 -0.074 0.000 1.154 428 V CB -0.505 31.288 31.823 -0.049 0.000 0.802 428 V HN 0.407 nan 8.190 nan 0.000 0.474 429 T N -1.953 112.586 114.554 -0.024 0.000 2.971 429 T HA 0.236 4.586 4.350 0.001 0.000 0.252 429 T C 0.945 175.738 174.700 0.156 0.000 1.022 429 T CA 0.232 62.364 62.100 0.055 0.000 0.980 429 T CB -0.007 68.933 68.868 0.121 0.000 1.044 429 T HN 0.789 nan 8.240 nan 0.000 0.501 430 K N 0.000 120.419 120.400 0.032 0.000 2.780 430 K HA 0.000 4.321 4.320 0.001 0.000 0.191 430 K CA 0.000 56.317 56.287 0.049 0.000 0.838 430 K CB 0.000 32.333 32.500 -0.279 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543