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 2v27_1_A DATA FIRST_RESID 4 DATA SEQUENCE GTKYVSKVPD EHGFIEWSTE ENLIWQELFT RQIACIKDKA CDEYHEGLAK DATA SEQUENCE LNLPTDRIPQ LDEVSKVLKV STGWECYPVP ALIGFGEFFR LLSEKKFPVA DATA SEQUENCE TFIRSREEMD YLQEPDIFHE IFGHCPLLTN SSFANYTEAY GKMGLNATKE DATA SEQUENCE QRVFLARLYW FTIEFGLLDT PKGLRIYGGG VLSSPGETDY AMNNTDVDRK DATA SEQUENCE PFDILDVLRT PYRIDIMQPI YYMLTKVSDL DEIRKFEVDD IMELVAQAEA DATA SEQUENCE LGLHEAKFPV KKAS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.646 3.960 -0.523 0.000 0.244 4 G C 0.000 174.867 174.900 -0.056 0.000 0.946 4 G CA 0.000 45.105 45.100 0.008 0.000 0.502 5 T N 0.043 114.518 114.554 -0.131 0.000 3.012 5 T HA 0.508 4.544 4.350 -0.523 0.000 0.330 5 T C -1.193 173.221 174.700 -0.476 0.000 1.321 5 T CA -0.721 61.166 62.100 -0.355 0.000 1.067 5 T CB 2.245 70.763 68.868 -0.585 0.000 1.235 5 T HN 0.585 nan 8.240 nan 0.000 0.479 6 K N 2.482 122.618 120.400 -0.441 0.000 2.281 6 K HA 0.471 4.478 4.320 -0.523 0.000 0.272 6 K C -1.229 175.106 176.600 -0.442 0.000 1.048 6 K CA -0.541 55.542 56.287 -0.340 0.000 0.898 6 K CB 0.528 32.921 32.500 -0.179 0.000 1.128 6 K HN 0.581 nan 8.250 nan 0.000 0.460 7 Y N 1.681 121.784 120.300 -0.328 0.000 2.335 7 Y HA 0.389 4.627 4.550 -0.520 0.000 0.323 7 Y C 0.085 175.714 175.900 -0.453 0.000 1.224 7 Y CA -0.817 56.953 58.100 -0.549 0.000 1.241 7 Y CB 1.712 39.351 38.460 -1.368 0.000 1.235 7 Y HN 0.112 nan 8.280 nan 0.000 0.492 8 V N 1.218 121.053 119.914 -0.132 0.000 2.638 8 V HA 0.239 4.046 4.120 -0.523 0.000 0.306 8 V C -0.462 175.696 176.094 0.107 0.000 1.052 8 V CA -1.284 61.001 62.300 -0.025 0.000 0.885 8 V CB 1.834 33.654 31.823 -0.004 0.000 0.999 8 V HN 0.810 nan 8.190 nan 0.000 0.424 9 S N 3.524 119.321 115.700 0.162 0.000 2.546 9 S HA 0.120 4.276 4.470 -0.523 0.000 0.290 9 S C 0.252 174.915 174.600 0.105 0.000 1.290 9 S CA -0.045 58.287 58.200 0.220 0.000 1.069 9 S CB 0.037 63.343 63.200 0.177 0.000 0.846 9 S HN 0.601 nan 8.310 nan 0.000 0.495 10 K N 1.990 122.427 120.400 0.062 0.000 2.401 10 K HA 0.155 4.161 4.320 -0.523 0.000 0.278 10 K C -0.042 176.508 176.600 -0.083 0.000 1.018 10 K CA -0.379 55.855 56.287 -0.087 0.000 0.981 10 K CB 0.411 32.714 32.500 -0.328 0.000 0.933 10 K HN 0.481 nan 8.250 nan 0.000 0.477 11 V N 1.784 121.651 119.914 -0.078 0.000 2.408 11 V HA 0.256 4.062 4.120 -0.523 0.000 0.267 11 V C -2.219 173.827 176.094 -0.079 0.000 1.047 11 V CA -2.233 60.032 62.300 -0.058 0.000 0.937 11 V CB 0.211 32.012 31.823 -0.035 0.000 0.999 11 V HN 0.589 nan 8.190 nan 0.000 0.472 12 P HA 0.187 nan 4.420 nan 0.000 0.268 12 P C -0.267 177.022 177.300 -0.019 0.000 1.205 12 P CA -0.001 63.065 63.100 -0.058 0.000 0.771 12 P CB 0.444 32.120 31.700 -0.040 0.000 0.858 13 D N 0.857 121.272 120.400 0.025 0.000 2.372 13 D HA -0.058 4.269 4.640 -0.523 0.000 0.243 13 D C 0.699 176.997 176.300 -0.003 0.000 1.297 13 D CA -0.127 53.887 54.000 0.025 0.000 0.958 13 D CB 0.102 40.947 40.800 0.075 0.000 1.114 13 D HN 0.391 nan 8.370 nan 0.000 0.496 14 E N -1.444 118.707 120.200 -0.082 0.000 2.393 14 E HA -0.221 3.815 4.350 -0.523 0.000 0.201 14 E C 0.853 177.416 176.600 -0.060 0.000 1.025 14 E CA 0.940 57.256 56.400 -0.139 0.000 0.856 14 E CB -0.190 29.329 29.700 -0.301 0.000 0.771 14 E HN 0.425 nan 8.360 nan 0.000 0.526 15 H N -1.406 117.686 119.070 0.036 0.000 2.622 15 H HA 0.215 4.457 4.556 -0.523 0.000 0.269 15 H C 1.444 176.818 175.328 0.076 0.000 0.977 15 H CA 0.517 56.595 56.048 0.051 0.000 1.179 15 H CB 0.992 30.784 29.762 0.049 0.000 1.458 15 H HN 0.260 nan 8.280 nan 0.000 0.531 16 G N 0.712 109.604 108.800 0.153 0.000 2.143 16 G HA2 -0.281 3.365 3.960 -0.523 0.000 0.249 16 G HA3 -0.281 3.365 3.960 -0.523 0.000 0.249 16 G C -0.026 174.945 174.900 0.119 0.000 0.981 16 G CA 0.097 45.255 45.100 0.097 0.000 0.665 16 G HN 0.361 nan 8.290 nan 0.000 0.528 17 F N 1.120 121.083 119.950 0.022 0.000 2.396 17 F HA 0.727 4.942 4.527 -0.522 0.000 0.343 17 F C 0.461 176.219 175.800 -0.069 0.000 1.104 17 F CA -1.067 56.931 58.000 -0.002 0.000 1.161 17 F CB 0.583 39.590 39.000 0.011 0.000 1.146 17 F HN 0.048 nan 8.300 nan 0.000 0.522 18 I N 5.031 125.116 120.570 -0.807 0.000 2.433 18 I HA 0.212 4.069 4.170 -0.523 0.000 0.292 18 I C -0.623 174.900 176.117 -0.989 0.000 1.001 18 I CA -0.782 60.058 61.300 -0.767 0.000 1.119 18 I CB 1.928 39.425 38.000 -0.839 0.000 1.289 18 I HN 0.555 nan 8.210 nan 0.000 0.438 19 E N 6.432 126.315 120.200 -0.528 0.000 1.963 19 E HA 0.177 4.213 4.350 -0.523 0.000 0.274 19 E C -1.404 175.016 176.600 -0.300 0.000 1.061 19 E CA -0.580 55.691 56.400 -0.216 0.000 0.847 19 E CB 0.556 30.275 29.700 0.032 0.000 1.083 19 E HN 0.374 nan 8.360 nan 0.000 0.402 20 W N 3.061 124.307 121.300 -0.090 0.000 2.261 20 W HA 0.133 4.480 4.660 -0.523 0.000 0.323 20 W C 0.948 177.467 176.519 -0.001 0.000 1.243 20 W CA -0.762 56.554 57.345 -0.049 0.000 1.210 20 W CB 1.051 30.455 29.460 -0.093 0.000 1.149 20 W HN 0.409 nan 8.180 nan 0.000 0.562 21 S N 0.654 116.522 115.700 0.281 0.000 2.614 21 S HA 0.142 4.299 4.470 -0.523 0.000 0.265 21 S C 1.006 175.700 174.600 0.155 0.000 1.303 21 S CA -0.161 58.145 58.200 0.178 0.000 1.000 21 S CB 1.234 64.523 63.200 0.148 0.000 0.935 21 S HN 0.538 nan 8.310 nan 0.000 0.551 22 T N 1.335 115.955 114.554 0.109 0.000 2.624 22 T HA -0.195 3.842 4.350 -0.523 0.000 0.268 22 T C 1.729 176.479 174.700 0.084 0.000 1.041 22 T CA 2.232 64.382 62.100 0.084 0.000 1.159 22 T CB -0.795 68.111 68.868 0.064 0.000 0.863 22 T HN 0.897 nan 8.240 nan 0.000 0.434 23 E N 1.322 121.575 120.200 0.088 0.000 2.070 23 E HA -0.195 3.842 4.350 -0.523 0.000 0.197 23 E C 2.051 178.710 176.600 0.099 0.000 1.004 23 E CA 1.845 58.295 56.400 0.084 0.000 0.805 23 E CB -0.296 29.458 29.700 0.089 0.000 0.744 23 E HN 0.618 nan 8.360 nan 0.000 0.451 24 E N -0.302 119.982 120.200 0.140 0.000 2.077 24 E HA -0.166 3.870 4.350 -0.523 0.000 0.193 24 E C 1.964 178.603 176.600 0.066 0.000 0.989 24 E CA 1.094 57.581 56.400 0.144 0.000 0.800 24 E CB -0.149 29.728 29.700 0.295 0.000 0.746 24 E HN 0.306 nan 8.360 nan 0.000 0.452 25 N N 0.716 119.451 118.700 0.059 0.000 2.166 25 N HA -0.125 4.301 4.740 -0.523 0.000 0.186 25 N C 1.906 177.467 175.510 0.086 0.000 1.019 25 N CA 0.833 53.899 53.050 0.027 0.000 0.856 25 N CB -0.181 38.309 38.487 0.006 0.000 0.993 25 N HN 0.172 nan 8.380 nan 0.000 0.426 26 L N 0.631 121.893 121.223 0.066 0.000 2.083 26 L HA -0.070 3.956 4.340 -0.523 0.000 0.209 26 L C 2.156 179.046 176.870 0.034 0.000 1.083 26 L CA 0.749 55.619 54.840 0.050 0.000 0.752 26 L CB -0.295 41.786 42.059 0.037 0.000 0.899 26 L HN 0.098 nan 8.230 nan 0.000 0.433 27 I N -1.252 119.340 120.570 0.036 0.000 2.202 27 I HA -0.327 3.529 4.170 -0.523 0.000 0.242 27 I C 2.441 178.523 176.117 -0.058 0.000 1.091 27 I CA 1.337 62.627 61.300 -0.017 0.000 1.368 27 I CB -0.465 37.540 38.000 0.007 0.000 1.058 27 I HN 0.523 nan 8.210 nan 0.000 0.410 28 W N 2.223 123.423 121.300 -0.167 0.000 2.318 28 W HA -0.308 4.036 4.660 -0.527 0.000 0.313 28 W C 2.426 178.873 176.519 -0.119 0.000 1.221 28 W CA 2.122 59.374 57.345 -0.156 0.000 1.266 28 W CB -0.478 28.912 29.460 -0.117 0.000 1.150 28 W HN 0.291 nan 8.180 nan 0.000 0.496 29 Q N 0.412 120.309 119.800 0.163 0.000 2.096 29 Q HA -0.292 3.734 4.340 -0.523 0.000 0.204 29 Q C 2.366 178.328 176.000 -0.064 0.000 0.982 29 Q CA 2.345 58.194 55.803 0.078 0.000 0.850 29 Q CB -0.518 28.270 28.738 0.083 0.000 0.901 29 Q HN 0.470 nan 8.270 nan 0.000 0.422 30 E N -0.040 120.090 120.200 -0.116 0.000 2.072 30 E HA -0.189 3.848 4.350 -0.523 0.000 0.191 30 E C 2.074 178.485 176.600 -0.315 0.000 0.985 30 E CA 1.027 57.330 56.400 -0.162 0.000 0.801 30 E CB -0.109 29.510 29.700 -0.134 0.000 0.750 30 E HN 0.447 nan 8.360 nan 0.000 0.452 31 L N -0.065 120.824 121.223 -0.558 0.000 2.046 31 L HA -0.139 3.888 4.340 -0.523 0.000 0.208 31 L C 2.450 178.697 176.870 -1.040 0.000 1.077 31 L CA 1.132 55.347 54.840 -1.042 0.000 0.747 31 L CB -0.447 40.470 42.059 -1.903 0.000 0.896 31 L HN 0.215 nan 8.230 nan 0.000 0.432 32 F N 0.540 119.936 119.950 -0.923 0.000 2.084 32 F HA -0.226 3.988 4.527 -0.521 0.000 0.296 32 F C 2.589 178.225 175.800 -0.273 0.000 1.111 32 F CA 1.927 59.602 58.000 -0.541 0.000 1.224 32 F CB -0.176 38.599 39.000 -0.375 0.000 0.991 32 F HN -0.077 nan 8.300 nan 0.000 0.471 33 T N 1.480 116.098 114.554 0.106 0.000 2.635 33 T HA -0.285 3.752 4.350 -0.523 0.000 0.267 33 T C 1.991 176.679 174.700 -0.020 0.000 1.040 33 T CA 2.038 64.192 62.100 0.090 0.000 1.156 33 T CB -0.513 68.373 68.868 0.031 0.000 0.863 33 T HN 0.396 nan 8.240 nan 0.000 0.430 34 R N 0.985 121.411 120.500 -0.123 0.000 2.096 34 R HA -0.091 3.935 4.340 -0.523 0.000 0.235 34 R C 2.317 178.542 176.300 -0.125 0.000 1.127 34 R CA 1.538 57.565 56.100 -0.122 0.000 0.968 34 R CB -0.351 29.859 30.300 -0.149 0.000 0.861 34 R HN 0.277 nan 8.270 nan 0.000 0.440 35 Q N 0.875 120.544 119.800 -0.218 0.000 2.096 35 Q HA 0.012 4.039 4.340 -0.523 0.000 0.197 35 Q C 1.871 177.857 176.000 -0.024 0.000 0.964 35 Q CA 0.959 56.648 55.803 -0.191 0.000 0.838 35 Q CB -0.089 28.384 28.738 -0.442 0.000 0.906 35 Q HN 0.380 nan 8.270 nan 0.000 0.444 36 I N 0.301 120.869 120.570 -0.003 0.000 2.493 36 I HA -0.140 3.717 4.170 -0.523 0.000 0.254 36 I C 1.756 177.938 176.117 0.108 0.000 1.160 36 I CA 1.251 62.633 61.300 0.137 0.000 1.445 36 I CB -0.536 37.578 38.000 0.191 0.000 1.086 36 I HN 0.244 nan 8.210 nan 0.000 0.433 37 A N -0.700 122.156 122.820 0.059 0.000 1.877 37 A HA -0.239 3.767 4.320 -0.523 0.000 0.216 37 A C 2.454 180.052 177.584 0.024 0.000 1.186 37 A CA 1.876 53.935 52.037 0.036 0.000 0.620 37 A CB -1.516 17.493 19.000 0.015 0.000 0.822 37 A HN 0.551 nan 8.150 nan 0.000 0.443 38 C N -0.362 118.943 119.300 0.008 0.000 2.413 38 C HA -0.085 4.062 4.460 -0.523 0.000 0.277 38 C C 2.327 177.323 174.990 0.010 0.000 1.265 38 C CA 1.146 60.163 59.018 -0.002 0.000 1.752 38 C CB -1.226 26.501 27.740 -0.021 0.000 1.998 38 C HN 0.754 nan 8.230 nan 0.000 0.489 39 I N -1.009 119.585 120.570 0.039 0.000 4.018 39 I HA 0.227 4.084 4.170 -0.523 0.000 0.337 39 I C 1.952 178.159 176.117 0.150 0.000 1.327 39 I CA 0.280 61.603 61.300 0.040 0.000 1.100 39 I CB -0.466 37.510 38.000 -0.040 0.000 1.025 39 I HN 0.014 nan 8.210 nan 0.000 0.396 40 K N 3.477 123.957 120.400 0.133 0.000 2.089 40 K HA -0.245 3.761 4.320 -0.523 0.000 0.210 40 K C 1.032 177.663 176.600 0.052 0.000 1.048 40 K CA 2.635 58.971 56.287 0.081 0.000 0.926 40 K CB -0.271 32.230 32.500 0.002 0.000 0.714 40 K HN 0.701 nan 8.250 nan 0.000 0.448 41 D N -1.743 118.688 120.400 0.052 0.000 2.538 41 D HA 0.101 4.427 4.640 -0.523 0.000 0.231 41 D C 0.420 176.740 176.300 0.034 0.000 1.229 41 D CA -0.157 53.863 54.000 0.032 0.000 0.828 41 D CB 0.504 41.303 40.800 -0.001 0.000 1.035 41 D HN 0.307 nan 8.370 nan 0.000 0.495 42 K N -0.168 120.262 120.400 0.050 0.000 2.485 42 K HA 0.361 4.368 4.320 -0.523 0.000 0.200 42 K C 0.860 177.426 176.600 -0.057 0.000 1.352 42 K CA 0.010 56.288 56.287 -0.015 0.000 0.953 42 K CB 0.745 33.219 32.500 -0.044 0.000 1.387 42 K HN 0.074 nan 8.250 nan 0.000 0.512 43 A N 2.172 124.938 122.820 -0.089 0.000 2.483 43 A HA 0.182 4.189 4.320 -0.523 0.000 0.238 43 A C 0.763 178.273 177.584 -0.123 0.000 1.070 43 A CA -0.421 51.444 52.037 -0.286 0.000 0.770 43 A CB -0.380 18.221 19.000 -0.664 0.000 1.008 43 A HN 0.547 nan 8.150 nan 0.000 0.497 44 C N 1.406 120.634 119.300 -0.120 0.000 2.705 44 C HA 0.287 4.433 4.460 -0.523 0.000 0.382 44 C C 1.138 176.149 174.990 0.036 0.000 1.322 44 C CA -0.251 58.757 59.018 -0.017 0.000 2.290 44 C CB -0.270 27.460 27.740 -0.017 0.000 2.650 44 C HN 0.840 nan 8.230 nan 0.000 0.695 45 D N 0.809 121.248 120.400 0.066 0.000 2.149 45 D HA -0.098 4.228 4.640 -0.523 0.000 0.198 45 D C 1.968 178.281 176.300 0.023 0.000 0.990 45 D CA 1.852 55.906 54.000 0.090 0.000 0.839 45 D CB -0.272 40.550 40.800 0.036 0.000 0.948 45 D HN 0.800 nan 8.370 nan 0.000 0.460 46 E N -0.386 119.793 120.200 -0.035 0.000 2.110 46 E HA -0.183 3.853 4.350 -0.523 0.000 0.193 46 E C 1.900 178.415 176.600 -0.142 0.000 0.988 46 E CA 0.667 57.013 56.400 -0.091 0.000 0.804 46 E CB -0.387 29.243 29.700 -0.117 0.000 0.745 46 E HN 0.456 nan 8.360 nan 0.000 0.458 47 Y N 0.784 120.916 120.300 -0.281 0.000 2.163 47 Y HA -0.236 3.989 4.550 -0.541 0.000 0.288 47 Y C 2.191 177.859 175.900 -0.387 0.000 1.136 47 Y CA 1.775 59.633 58.100 -0.403 0.000 1.147 47 Y CB -0.089 38.077 38.460 -0.490 0.000 0.987 47 Y HN 0.141 nan 8.280 nan 0.000 0.509 48 H N -0.281 118.733 119.070 -0.093 0.000 2.387 48 H HA -0.166 4.081 4.556 -0.516 0.000 0.299 48 H C 2.042 177.243 175.328 -0.211 0.000 1.099 48 H CA 1.813 57.767 56.048 -0.156 0.000 1.315 48 H CB -0.270 29.467 29.762 -0.042 0.000 1.380 48 H HN 0.432 nan 8.280 nan 0.000 0.513 49 E N 0.484 120.638 120.200 -0.078 0.000 2.106 49 E HA -0.065 3.972 4.350 -0.523 0.000 0.192 49 E C 2.556 179.047 176.600 -0.183 0.000 0.984 49 E CA 1.065 57.405 56.400 -0.101 0.000 0.806 49 E CB -0.507 29.144 29.700 -0.082 0.000 0.750 49 E HN 0.454 nan 8.360 nan 0.000 0.458 50 G N 0.564 109.186 108.800 -0.297 0.000 2.422 50 G HA2 -0.220 3.427 3.960 -0.523 0.000 0.218 50 G HA3 -0.220 3.427 3.960 -0.523 0.000 0.218 50 G C 1.565 176.232 174.900 -0.388 0.000 1.146 50 G CA 0.779 45.660 45.100 -0.364 0.000 0.769 50 G HN 0.291 nan 8.290 nan 0.000 0.547 51 L N 0.542 121.468 121.223 -0.494 0.000 2.083 51 L HA -0.070 3.957 4.340 -0.523 0.000 0.209 51 L C 3.405 180.178 176.870 -0.161 0.000 1.083 51 L CA 0.962 55.582 54.840 -0.367 0.000 0.752 51 L CB -0.359 41.477 42.059 -0.373 0.000 0.899 51 L HN 0.322 nan 8.230 nan 0.000 0.433 52 A N 0.122 122.867 122.820 -0.124 0.000 1.902 52 A HA -0.225 3.782 4.320 -0.523 0.000 0.217 52 A C 2.307 179.852 177.584 -0.065 0.000 1.181 52 A CA 1.674 53.672 52.037 -0.064 0.000 0.623 52 A CB -0.318 18.652 19.000 -0.051 0.000 0.818 52 A HN 0.320 nan 8.150 nan 0.000 0.443 53 K N -0.510 119.834 120.400 -0.094 0.000 2.097 53 K HA 0.029 4.036 4.320 -0.523 0.000 0.205 53 K C 1.784 178.346 176.600 -0.064 0.000 1.050 53 K CA 1.196 57.438 56.287 -0.075 0.000 0.938 53 K CB -0.282 32.163 32.500 -0.092 0.000 0.718 53 K HN 0.457 nan 8.250 nan 0.000 0.442 54 L N 0.478 121.649 121.223 -0.086 0.000 2.179 54 L HA -0.055 3.972 4.340 -0.523 0.000 0.208 54 L C 0.579 177.442 176.870 -0.012 0.000 1.096 54 L CA 0.094 54.902 54.840 -0.054 0.000 0.779 54 L CB -0.454 41.556 42.059 -0.083 0.000 0.922 54 L HN 0.322 nan 8.230 nan 0.000 0.443 55 N N 1.238 119.935 118.700 -0.005 0.000 2.699 55 N HA -0.215 4.211 4.740 -0.523 0.000 0.256 55 N C -0.311 175.229 175.510 0.050 0.000 0.993 55 N CA 0.371 53.435 53.050 0.024 0.000 0.759 55 N CB -1.278 37.214 38.487 0.008 0.000 0.906 55 N HN 0.201 nan 8.380 nan 0.000 0.541 56 L N 0.283 121.575 121.223 0.115 0.000 2.483 56 L HA 0.198 4.225 4.340 -0.523 0.000 0.276 56 L C -1.183 175.725 176.870 0.064 0.000 1.213 56 L CA -1.241 53.701 54.840 0.169 0.000 0.843 56 L CB -0.104 42.224 42.059 0.448 0.000 1.107 56 L HN 0.228 nan 8.230 nan 0.000 0.487 57 P HA 0.050 nan 4.420 nan 0.000 0.271 57 P C 0.384 177.583 177.300 -0.168 0.000 1.216 57 P CA -0.317 62.727 63.100 -0.094 0.000 0.776 57 P CB 0.765 32.378 31.700 -0.146 0.000 0.881 58 T N -2.356 112.013 114.554 -0.307 0.000 3.081 58 T HA -0.026 4.010 4.350 -0.523 0.000 0.255 58 T C 0.621 175.265 174.700 -0.093 0.000 1.113 58 T CA 0.648 62.407 62.100 -0.568 0.000 1.082 58 T CB -0.411 68.204 68.868 -0.423 0.000 0.939 58 T HN 0.414 nan 8.240 nan 0.000 0.506 59 D N 0.745 121.143 120.400 -0.003 0.000 2.500 59 D HA 0.130 4.456 4.640 -0.523 0.000 0.217 59 D C 0.610 176.921 176.300 0.018 0.000 1.159 59 D CA -0.549 53.479 54.000 0.047 0.000 0.828 59 D CB 0.102 40.902 40.800 -0.001 0.000 1.039 59 D HN 0.668 nan 8.370 nan 0.000 0.512 60 R N -0.330 120.093 120.500 -0.127 0.000 2.710 60 R HA 0.508 4.534 4.340 -0.523 0.000 0.270 60 R C -1.358 174.373 176.300 -0.948 0.000 1.021 60 R CA -0.905 54.995 56.100 -0.334 0.000 0.889 60 R CB 0.627 30.806 30.300 -0.202 0.000 1.243 60 R HN -0.143 nan 8.270 nan 0.000 0.464 61 I N 3.377 123.342 120.570 -1.008 0.000 2.452 61 I HA 0.211 4.068 4.170 -0.523 0.000 0.287 61 I C -1.771 173.797 176.117 -0.916 0.000 1.079 61 I CA -1.993 58.425 61.300 -1.471 0.000 1.387 61 I CB 1.022 38.067 38.000 -1.591 0.000 1.404 61 I HN 0.407 nan 8.210 nan 0.000 0.522 62 P HA 0.051 nan 4.420 nan 0.000 0.275 62 P C -0.977 176.210 177.300 -0.187 0.000 1.228 62 P CA -0.492 62.385 63.100 -0.372 0.000 0.786 62 P CB 0.574 32.114 31.700 -0.267 0.000 0.927 63 Q N 1.519 121.278 119.800 -0.068 0.000 2.392 63 Q HA 0.114 4.140 4.340 -0.523 0.000 0.262 63 Q C 1.614 177.627 176.000 0.021 0.000 1.003 63 Q CA -0.065 55.735 55.803 -0.005 0.000 0.888 63 Q CB 0.569 29.316 28.738 0.016 0.000 1.260 63 Q HN 0.480 nan 8.270 nan 0.000 0.435 64 L N 1.181 122.435 121.223 0.052 0.000 2.079 64 L HA -0.230 3.796 4.340 -0.523 0.000 0.210 64 L C 1.404 178.317 176.870 0.073 0.000 1.081 64 L CA 1.033 55.917 54.840 0.073 0.000 0.752 64 L CB -0.227 41.884 42.059 0.086 0.000 0.896 64 L HN 0.577 nan 8.230 nan 0.000 0.433 65 D N 0.240 120.680 120.400 0.067 0.000 2.149 65 D HA -0.185 4.141 4.640 -0.523 0.000 0.198 65 D C 2.071 178.407 176.300 0.060 0.000 0.990 65 D CA 1.147 55.189 54.000 0.070 0.000 0.839 65 D CB 0.021 40.866 40.800 0.075 0.000 0.948 65 D HN 0.444 nan 8.370 nan 0.000 0.460 66 E N -0.027 120.202 120.200 0.048 0.000 2.106 66 E HA -0.100 3.936 4.350 -0.523 0.000 0.192 66 E C 2.255 178.876 176.600 0.035 0.000 0.984 66 E CA 0.530 56.951 56.400 0.035 0.000 0.806 66 E CB 0.217 29.927 29.700 0.016 0.000 0.750 66 E HN 0.119 nan 8.360 nan 0.000 0.458 67 V N 0.749 120.689 119.914 0.043 0.000 2.323 67 V HA -0.202 3.604 4.120 -0.523 0.000 0.244 67 V C 2.232 178.368 176.094 0.070 0.000 1.041 67 V CA 1.705 64.036 62.300 0.051 0.000 1.025 67 V CB -0.393 31.468 31.823 0.064 0.000 0.656 67 V HN 0.180 nan 8.190 nan 0.000 0.451 68 S N -0.275 115.481 115.700 0.093 0.000 2.383 68 S HA -0.279 3.877 4.470 -0.523 0.000 0.229 68 S C 2.009 176.663 174.600 0.091 0.000 1.030 68 S CA 1.933 60.201 58.200 0.115 0.000 1.002 68 S CB -0.372 62.903 63.200 0.124 0.000 0.829 68 S HN 0.609 nan 8.310 nan 0.000 0.467 69 K N 1.275 121.715 120.400 0.068 0.000 2.074 69 K HA -0.149 3.858 4.320 -0.523 0.000 0.209 69 K C 2.011 178.641 176.600 0.049 0.000 1.048 69 K CA 1.889 58.209 56.287 0.054 0.000 0.926 69 K CB -0.246 32.279 32.500 0.041 0.000 0.713 69 K HN 0.423 nan 8.250 nan 0.000 0.444 70 V N -1.237 118.702 119.914 0.042 0.000 2.649 70 V HA -0.078 3.729 4.120 -0.523 0.000 0.248 70 V C 2.215 178.332 176.094 0.040 0.000 1.054 70 V CA 0.839 63.156 62.300 0.028 0.000 1.073 70 V CB -0.596 31.230 31.823 0.006 0.000 0.699 70 V HN 0.180 nan 8.190 nan 0.000 0.463 71 L N -0.442 120.820 121.223 0.065 0.000 2.042 71 L HA -0.104 3.923 4.340 -0.523 0.000 0.210 71 L C 2.955 179.914 176.870 0.148 0.000 1.076 71 L CA 1.678 56.586 54.840 0.113 0.000 0.749 71 L CB -0.672 41.495 42.059 0.181 0.000 0.893 71 L HN 0.270 nan 8.230 nan 0.000 0.432 72 K N -0.086 120.387 120.400 0.122 0.000 2.025 72 K HA -0.093 3.913 4.320 -0.523 0.000 0.207 72 K C 2.122 178.771 176.600 0.082 0.000 1.049 72 K CA 1.012 57.362 56.287 0.106 0.000 0.933 72 K CB -0.532 32.016 32.500 0.080 0.000 0.714 72 K HN 0.139 nan 8.250 nan 0.000 0.438 73 V N 2.087 122.038 119.914 0.062 0.000 2.287 73 V HA -0.284 3.522 4.120 -0.523 0.000 0.248 73 V C 2.572 178.695 176.094 0.048 0.000 1.053 73 V CA 2.403 64.730 62.300 0.045 0.000 1.027 73 V CB -0.702 31.139 31.823 0.030 0.000 0.646 73 V HN 0.425 nan 8.190 nan 0.000 0.447 74 S N 0.313 116.044 115.700 0.052 0.000 2.362 74 S HA -0.118 4.038 4.470 -0.523 0.000 0.221 74 S C 1.665 176.309 174.600 0.073 0.000 1.032 74 S CA 1.491 59.715 58.200 0.041 0.000 0.973 74 S CB -0.336 62.871 63.200 0.012 0.000 0.849 74 S HN 0.719 nan 8.310 nan 0.000 0.465 75 T N -4.240 110.393 114.554 0.132 0.000 3.192 75 T HA 0.580 4.617 4.350 -0.523 0.000 0.295 75 T C 1.249 176.119 174.700 0.282 0.000 0.947 75 T CA 0.457 62.684 62.100 0.212 0.000 0.916 75 T CB 0.309 69.337 68.868 0.266 0.000 1.169 75 T HN 1.259 nan 8.240 nan 0.000 0.540 76 G N 0.732 109.651 108.800 0.198 0.000 2.159 76 G HA2 -0.231 3.416 3.960 -0.523 0.000 0.256 76 G HA3 -0.231 3.416 3.960 -0.523 0.000 0.256 76 G C -0.067 174.891 174.900 0.097 0.000 0.977 76 G CA -0.125 45.046 45.100 0.118 0.000 0.652 76 G HN 0.546 nan 8.290 nan 0.000 0.531 77 W N 1.160 122.489 121.300 0.048 0.000 2.213 77 W HA 0.622 5.018 4.660 -0.441 0.000 0.356 77 W C 0.840 177.408 176.519 0.080 0.000 1.273 77 W CA 0.208 57.594 57.345 0.068 0.000 1.391 77 W CB 0.601 30.104 29.460 0.071 0.000 1.187 77 W HN 0.433 nan 8.180 nan 0.000 0.649 78 E N -0.090 120.326 120.200 0.360 0.000 2.413 78 E HA 0.492 4.529 4.350 -0.523 0.000 0.277 78 E C -1.574 175.255 176.600 0.382 0.000 0.958 78 E CA -0.948 55.627 56.400 0.292 0.000 0.779 78 E CB 1.123 30.944 29.700 0.202 0.000 1.278 78 E HN 0.238 nan 8.360 nan 0.000 0.456 79 C N 1.457 120.947 119.300 0.316 0.000 2.536 79 C HA 0.397 4.543 4.460 -0.523 0.000 0.396 79 C C -0.767 174.420 174.990 0.329 0.000 1.279 79 C CA -0.152 59.073 59.018 0.345 0.000 2.148 79 C CB -0.834 27.059 27.740 0.254 0.000 2.584 79 C HN 0.620 nan 8.230 nan 0.000 0.579 80 Y N 4.854 125.258 120.300 0.174 0.000 2.332 80 Y HA 0.385 4.622 4.550 -0.522 0.000 0.326 80 Y C -2.219 173.739 175.900 0.096 0.000 0.978 80 Y CA -2.363 55.803 58.100 0.110 0.000 1.205 80 Y CB 1.445 39.954 38.460 0.082 0.000 1.131 80 Y HN 0.546 nan 8.280 nan 0.000 0.462 81 P HA 0.119 nan 4.420 nan 0.000 0.271 81 P C -0.888 176.393 177.300 -0.032 0.000 1.226 81 P CA 0.390 63.460 63.100 -0.051 0.000 0.765 81 P CB 1.415 33.060 31.700 -0.093 0.000 0.835 82 V N 1.076 121.041 119.914 0.084 0.000 3.102 82 V HA 0.682 4.489 4.120 -0.523 0.000 0.312 82 V C -2.755 173.408 176.094 0.116 0.000 1.135 82 V CA -3.263 59.106 62.300 0.117 0.000 1.022 82 V CB 1.341 33.262 31.823 0.164 0.000 1.056 82 V HN 0.222 nan 8.190 nan 0.000 0.436 83 P HA 0.281 nan 4.420 nan 0.000 0.271 83 P C 0.715 178.100 177.300 0.142 0.000 1.244 83 P CA 0.447 63.611 63.100 0.107 0.000 0.793 83 P CB 0.535 32.279 31.700 0.075 0.000 0.984 84 A N 0.868 123.774 122.820 0.143 0.000 2.067 84 A HA -0.002 4.005 4.320 -0.523 0.000 0.219 84 A C 0.751 178.413 177.584 0.130 0.000 1.158 84 A CA 1.314 53.464 52.037 0.189 0.000 0.661 84 A CB -0.690 18.325 19.000 0.025 0.000 0.801 84 A HN 0.424 nan 8.150 nan 0.000 0.452 85 L N 0.664 121.930 121.223 0.071 0.000 2.385 85 L HA 0.592 4.618 4.340 -0.523 0.000 0.273 85 L C -0.700 176.187 176.870 0.029 0.000 0.990 85 L CA -0.651 54.209 54.840 0.034 0.000 0.821 85 L CB 1.839 43.905 42.059 0.011 0.000 1.279 85 L HN 0.422 nan 8.230 nan 0.000 0.412 86 I N -0.954 119.617 120.570 0.002 0.000 2.892 86 I HA 0.852 4.708 4.170 -0.523 0.000 0.306 86 I C 0.357 176.448 176.117 -0.042 0.000 1.078 86 I CA -0.754 60.555 61.300 0.014 0.000 1.032 86 I CB 2.103 40.140 38.000 0.062 0.000 1.229 86 I HN 0.507 nan 8.210 nan 0.000 0.435 87 G N 1.598 110.404 108.800 0.010 0.000 2.616 87 G HA2 0.320 3.966 3.960 -0.523 0.000 0.268 87 G HA3 0.320 3.966 3.960 -0.523 0.000 0.268 87 G C -0.037 174.889 174.900 0.043 0.000 1.213 87 G CA -0.490 44.622 45.100 0.020 0.000 0.926 87 G HN 0.683 nan 8.290 nan 0.000 0.523 88 F N 0.888 120.881 119.950 0.072 0.000 2.126 88 F HA -0.048 4.163 4.527 -0.527 0.000 0.299 88 F C 2.865 178.823 175.800 0.262 0.000 1.096 88 F CA 1.857 59.931 58.000 0.123 0.000 1.255 88 F CB -0.387 38.742 39.000 0.216 0.000 0.997 88 F HN 0.514 nan 8.300 nan 0.000 0.479 89 G N -0.594 108.464 108.800 0.431 0.000 2.514 89 G HA2 -0.344 3.303 3.960 -0.523 0.000 0.217 89 G HA3 -0.344 3.303 3.960 -0.523 0.000 0.217 89 G C 1.530 176.580 174.900 0.249 0.000 1.198 89 G CA 1.119 46.410 45.100 0.318 0.000 0.780 89 G HN 0.406 nan 8.290 nan 0.000 0.565 90 E N -0.642 119.668 120.200 0.184 0.000 2.058 90 E HA -0.159 3.878 4.350 -0.523 0.000 0.194 90 E C 2.113 178.782 176.600 0.115 0.000 0.997 90 E CA 0.891 57.365 56.400 0.124 0.000 0.801 90 E CB -0.285 29.480 29.700 0.108 0.000 0.746 90 E HN 0.381 nan 8.360 nan 0.000 0.450 91 F N 0.290 120.217 119.950 -0.038 0.000 2.069 91 F HA -0.217 3.994 4.527 -0.527 0.000 0.298 91 F C 1.791 177.541 175.800 -0.084 0.000 1.113 91 F CA 1.794 59.708 58.000 -0.144 0.000 1.214 91 F CB -0.524 38.285 39.000 -0.318 0.000 0.978 91 F HN 0.040 nan 8.300 nan 0.000 0.474 92 F N 0.136 120.133 119.950 0.079 0.000 2.095 92 F HA -0.205 4.004 4.527 -0.530 0.000 0.298 92 F C 2.769 178.508 175.800 -0.102 0.000 1.104 92 F CA 1.693 59.672 58.000 -0.037 0.000 1.232 92 F CB -0.636 38.387 39.000 0.038 0.000 0.987 92 F HN -0.140 nan 8.300 nan 0.000 0.475 93 R N 0.848 121.426 120.500 0.129 0.000 2.083 93 R HA -0.178 3.849 4.340 -0.523 0.000 0.237 93 R C 2.167 178.410 176.300 -0.095 0.000 1.137 93 R CA 1.549 57.657 56.100 0.014 0.000 0.951 93 R CB -0.522 29.787 30.300 0.014 0.000 0.851 93 R HN 0.309 nan 8.270 nan 0.000 0.434 94 L N 0.612 121.743 121.223 -0.153 0.000 2.017 94 L HA -0.211 3.815 4.340 -0.523 0.000 0.208 94 L C 2.523 179.254 176.870 -0.232 0.000 1.073 94 L CA 1.218 55.903 54.840 -0.259 0.000 0.745 94 L CB -0.487 41.404 42.059 -0.281 0.000 0.894 94 L HN 0.292 nan 8.230 nan 0.000 0.432 95 L N -0.196 120.906 121.223 -0.202 0.000 2.042 95 L HA -0.214 3.812 4.340 -0.523 0.000 0.210 95 L C 2.854 179.694 176.870 -0.049 0.000 1.076 95 L CA 1.680 56.511 54.840 -0.014 0.000 0.749 95 L CB -0.714 41.355 42.059 0.016 0.000 0.893 95 L HN 0.440 nan 8.230 nan 0.000 0.432 96 S N -0.876 114.789 115.700 -0.058 0.000 2.474 96 S HA -0.159 3.997 4.470 -0.523 0.000 0.235 96 S C 1.392 175.897 174.600 -0.158 0.000 0.997 96 S CA 0.869 59.033 58.200 -0.060 0.000 0.949 96 S CB -0.247 62.933 63.200 -0.033 0.000 0.766 96 S HN 0.524 nan 8.310 nan 0.000 0.517 97 E N 0.893 120.946 120.200 -0.245 0.000 2.465 97 E HA 0.198 4.234 4.350 -0.523 0.000 0.195 97 E C -0.567 175.726 176.600 -0.511 0.000 1.028 97 E CA -0.305 55.914 56.400 -0.302 0.000 0.899 97 E CB 0.028 29.574 29.700 -0.256 0.000 1.032 97 E HN 0.510 nan 8.360 nan 0.000 0.468 98 K N 1.095 120.985 120.400 -0.851 0.000 3.125 98 K HA -0.198 3.808 4.320 -0.523 0.000 0.268 98 K C -0.804 175.097 176.600 -1.166 0.000 1.078 98 K CA 0.662 55.791 56.287 -1.929 0.000 0.775 98 K CB -1.340 30.198 32.500 -1.604 0.000 1.253 98 K HN 0.050 nan 8.250 nan 0.000 0.486 99 K N 0.904 120.942 120.400 -0.602 0.000 2.450 99 K HA 0.313 4.320 4.320 -0.523 0.000 0.257 99 K C -0.860 175.878 176.600 0.230 0.000 0.953 99 K CA -0.732 55.488 56.287 -0.113 0.000 0.844 99 K CB 0.839 33.125 32.500 -0.358 0.000 1.103 99 K HN 0.049 nan 8.250 nan 0.000 0.429 100 F N 5.810 126.005 119.950 0.407 0.000 2.404 100 F HA 0.283 4.506 4.527 -0.506 0.000 0.358 100 F C -2.118 173.856 175.800 0.290 0.000 1.120 100 F CA -2.410 55.827 58.000 0.395 0.000 1.144 100 F CB 0.738 39.964 39.000 0.377 0.000 1.133 100 F HN 0.353 nan 8.300 nan 0.000 0.495 101 P HA 0.162 nan 4.420 nan 0.000 0.276 101 P C -1.215 176.047 177.300 -0.063 0.000 1.230 101 P CA -0.019 63.049 63.100 -0.053 0.000 0.776 101 P CB 1.282 32.972 31.700 -0.017 0.000 0.888 102 V N 2.739 122.726 119.914 0.121 0.000 2.447 102 V HA 0.516 4.323 4.120 -0.523 0.000 0.292 102 V C 0.246 176.426 176.094 0.144 0.000 1.021 102 V CA -1.017 61.375 62.300 0.154 0.000 0.850 102 V CB 1.459 33.410 31.823 0.214 0.000 1.005 102 V HN 0.654 nan 8.190 nan 0.000 0.426 103 A N 3.093 125.997 122.820 0.141 0.000 2.409 103 A HA 0.578 4.585 4.320 -0.523 0.000 0.262 103 A C 0.819 178.501 177.584 0.164 0.000 1.113 103 A CA 0.033 52.193 52.037 0.206 0.000 0.790 103 A CB 0.259 19.473 19.000 0.356 0.000 1.046 103 A HN 1.023 nan 8.150 nan 0.000 0.496 104 T N 0.854 115.565 114.554 0.263 0.000 3.629 104 T HA 0.536 4.572 4.350 -0.523 0.000 0.317 104 T C -0.439 174.552 174.700 0.486 0.000 1.690 104 T CA -0.405 61.886 62.100 0.318 0.000 1.276 104 T CB -1.512 67.480 68.868 0.207 0.000 1.205 104 T HN 0.859 nan 8.240 nan 0.000 0.824 105 F N -0.446 119.722 119.950 0.364 0.000 2.662 105 F HA 0.830 5.044 4.527 -0.520 0.000 0.312 105 F C -1.546 174.396 175.800 0.236 0.000 1.113 105 F CA -2.243 55.974 58.000 0.362 0.000 0.951 105 F CB 1.317 40.448 39.000 0.218 0.000 1.344 105 F HN 0.205 nan 8.300 nan 0.000 0.462 106 I N 2.681 123.417 120.570 0.277 0.000 2.646 106 I HA 0.478 4.334 4.170 -0.523 0.000 0.299 106 I C -0.203 176.018 176.117 0.173 0.000 1.036 106 I CA -1.274 60.054 61.300 0.046 0.000 1.074 106 I CB 1.828 39.838 38.000 0.017 0.000 1.258 106 I HN 0.928 nan 8.210 nan 0.000 0.430 107 R N 4.204 124.710 120.500 0.010 0.000 2.811 107 R HA 0.169 4.195 4.340 -0.523 0.000 0.265 107 R C -0.073 176.377 176.300 0.251 0.000 1.026 107 R CA -0.260 55.881 56.100 0.068 0.000 1.142 107 R CB 0.091 30.394 30.300 0.005 0.000 1.027 107 R HN 0.666 nan 8.270 nan 0.000 0.465 108 S N 1.185 117.122 115.700 0.396 0.000 2.589 108 S HA 0.090 4.247 4.470 -0.523 0.000 0.265 108 S C 1.120 175.804 174.600 0.140 0.000 1.342 108 S CA -0.792 57.559 58.200 0.253 0.000 1.005 108 S CB 1.163 64.492 63.200 0.216 0.000 0.909 108 S HN 0.674 nan 8.310 nan 0.000 0.555 109 R N 0.957 121.516 120.500 0.098 0.000 2.096 109 R HA -0.103 3.923 4.340 -0.523 0.000 0.235 109 R C 2.242 178.575 176.300 0.055 0.000 1.127 109 R CA 1.748 57.882 56.100 0.057 0.000 0.968 109 R CB -0.930 29.397 30.300 0.045 0.000 0.861 109 R HN 0.937 nan 8.270 nan 0.000 0.440 110 E N 1.189 121.430 120.200 0.068 0.000 2.153 110 E HA -0.171 3.865 4.350 -0.523 0.000 0.194 110 E C 0.463 177.109 176.600 0.077 0.000 0.988 110 E CA 1.042 57.479 56.400 0.061 0.000 0.811 110 E CB 0.179 29.912 29.700 0.056 0.000 0.746 110 E HN 0.405 nan 8.360 nan 0.000 0.466 111 E N -0.072 120.191 120.200 0.105 0.000 2.394 111 E HA 0.000 4.037 4.350 -0.523 0.000 0.191 111 E C 1.186 177.825 176.600 0.066 0.000 1.044 111 E CA -0.390 56.080 56.400 0.116 0.000 0.939 111 E CB 0.186 29.994 29.700 0.180 0.000 1.089 111 E HN 0.221 nan 8.360 nan 0.000 0.456 112 M N 1.206 120.827 119.600 0.036 0.000 2.106 112 M HA -0.197 3.969 4.480 -0.523 0.000 0.259 112 M C 1.010 177.293 176.300 -0.029 0.000 1.068 112 M CA 1.812 57.100 55.300 -0.020 0.000 1.100 112 M CB 0.200 32.779 32.600 -0.035 0.000 1.351 112 M HN -0.063 nan 8.290 nan 0.000 0.404 113 D N -1.876 118.538 120.400 0.024 0.000 2.323 113 D HA 0.036 4.362 4.640 -0.523 0.000 0.209 113 D C -0.526 175.855 176.300 0.136 0.000 0.973 113 D CA 0.714 54.743 54.000 0.049 0.000 0.874 113 D CB 0.223 41.056 40.800 0.055 0.000 0.930 113 D HN 0.447 nan 8.370 nan 0.000 0.521 114 Y N 0.446 120.751 120.300 0.009 0.000 2.393 114 Y HA 0.321 4.557 4.550 -0.524 0.000 0.320 114 Y C -2.108 173.824 175.900 0.054 0.000 1.241 114 Y CA -1.198 56.917 58.100 0.025 0.000 1.122 114 Y CB 0.520 38.995 38.460 0.026 0.000 1.322 114 Y HN -0.156 nan 8.280 nan 0.000 0.441 115 L N 3.501 124.178 121.223 -0.910 0.000 2.424 115 L HA 0.618 4.645 4.340 -0.523 0.000 0.258 115 L C 0.050 176.379 176.870 -0.902 0.000 0.995 115 L CA -0.915 53.511 54.840 -0.689 0.000 0.821 115 L CB 2.379 44.355 42.059 -0.138 0.000 1.383 115 L HN 0.768 nan 8.230 nan 0.000 0.410 116 Q N 0.305 119.875 119.800 -0.384 0.000 2.137 116 Q HA 0.021 4.047 4.340 -0.523 0.000 0.198 116 Q C -0.267 175.704 176.000 -0.048 0.000 0.960 116 Q CA 1.125 56.860 55.803 -0.113 0.000 0.847 116 Q CB 0.332 29.138 28.738 0.113 0.000 0.915 116 Q HN 0.774 nan 8.270 nan 0.000 0.448 117 E N 2.218 122.425 120.200 0.012 0.000 2.360 117 E HA 0.081 4.118 4.350 -0.523 0.000 0.269 117 E C -2.352 174.285 176.600 0.062 0.000 1.022 117 E CA -1.705 54.759 56.400 0.107 0.000 0.887 117 E CB 0.547 30.401 29.700 0.258 0.000 0.990 117 E HN 0.152 nan 8.360 nan 0.000 0.426 118 P HA 0.023 nan 4.420 nan 0.000 0.280 118 P C -0.992 176.306 177.300 -0.003 0.000 1.300 118 P CA -0.363 62.786 63.100 0.082 0.000 0.785 118 P CB 0.651 32.503 31.700 0.252 0.000 0.874 119 D N 2.855 123.148 120.400 -0.177 0.000 2.506 119 D HA 0.069 4.396 4.640 -0.523 0.000 0.272 119 D C 1.267 177.404 176.300 -0.272 0.000 1.214 119 D CA -0.889 52.712 54.000 -0.666 0.000 1.067 119 D CB 0.644 41.035 40.800 -0.681 0.000 1.117 119 D HN 0.205 nan 8.370 nan 0.000 0.578 120 I N -0.874 119.517 120.570 -0.298 0.000 2.394 120 I HA -0.156 3.701 4.170 -0.523 0.000 0.251 120 I C 1.905 178.141 176.117 0.199 0.000 1.136 120 I CA 0.755 62.048 61.300 -0.012 0.000 1.425 120 I CB -0.128 37.860 38.000 -0.020 0.000 1.079 120 I HN 0.348 nan 8.210 nan 0.000 0.425 121 F N 0.958 120.946 119.950 0.063 0.000 2.113 121 F HA -0.280 3.939 4.527 -0.513 0.000 0.297 121 F C 2.499 178.279 175.800 -0.033 0.000 1.103 121 F CA 2.277 60.252 58.000 -0.041 0.000 1.248 121 F CB -0.680 38.149 39.000 -0.285 0.000 0.999 121 F HN 0.205 nan 8.300 nan 0.000 0.475 122 H N 0.373 119.388 119.070 -0.091 0.000 2.319 122 H HA -0.166 4.078 4.556 -0.519 0.000 0.297 122 H C 2.097 177.362 175.328 -0.105 0.000 1.097 122 H CA 2.498 58.457 56.048 -0.148 0.000 1.285 122 H CB -0.297 29.434 29.762 -0.051 0.000 1.368 122 H HN 0.276 nan 8.280 nan 0.000 0.495 123 E N 0.087 120.237 120.200 -0.083 0.000 2.047 123 E HA -0.093 3.943 4.350 -0.523 0.000 0.191 123 E C 2.688 179.299 176.600 0.019 0.000 0.987 123 E CA 1.310 57.762 56.400 0.086 0.000 0.799 123 E CB -0.116 29.759 29.700 0.293 0.000 0.752 123 E HN 0.600 nan 8.360 nan 0.000 0.449 124 I N -0.209 120.380 120.570 0.031 0.000 2.333 124 I HA -0.155 3.702 4.170 -0.523 0.000 0.246 124 I C 2.325 178.408 176.117 -0.056 0.000 1.106 124 I CA 0.632 61.976 61.300 0.072 0.000 1.411 124 I CB -0.163 37.995 38.000 0.264 0.000 1.082 124 I HN -0.045 nan 8.210 nan 0.000 0.420 125 F N 1.438 121.115 119.950 -0.456 0.000 2.187 125 F HA 0.037 4.255 4.527 -0.515 0.000 0.295 125 F C 2.252 177.739 175.800 -0.522 0.000 1.091 125 F CA 1.454 59.062 58.000 -0.652 0.000 1.308 125 F CB -0.254 37.843 39.000 -1.505 0.000 1.030 125 F HN -0.069 nan 8.300 nan 0.000 0.487 126 G N -1.481 107.064 108.800 -0.425 0.000 2.396 126 G HA2 -0.132 3.515 3.960 -0.523 0.000 0.214 126 G HA3 -0.132 3.515 3.960 -0.523 0.000 0.214 126 G C 1.369 175.919 174.900 -0.583 0.000 1.166 126 G CA 0.703 45.477 45.100 -0.543 0.000 0.793 126 G HN 0.404 nan 8.290 nan 0.000 0.533 127 H N -1.074 117.766 119.070 -0.384 0.000 2.545 127 H HA 0.121 4.357 4.556 -0.533 0.000 0.283 127 H C 2.558 177.575 175.328 -0.519 0.000 0.997 127 H CA 0.289 56.088 56.048 -0.416 0.000 1.269 127 H CB -0.138 29.388 29.762 -0.393 0.000 1.451 127 H HN 0.264 nan 8.280 nan 0.000 0.508 128 C N 1.647 120.757 119.300 -0.316 0.000 2.422 128 C HA -0.056 4.091 4.460 -0.523 0.000 0.279 128 C C -0.120 174.643 174.990 -0.378 0.000 1.305 128 C CA 0.630 59.447 59.018 -0.333 0.000 1.757 128 C CB -1.077 26.563 27.740 -0.167 0.000 1.962 128 C HN 0.415 nan 8.230 nan 0.000 0.499 129 P HA -0.090 nan 4.420 nan 0.000 0.216 129 P C 1.492 178.464 177.300 -0.547 0.000 1.150 129 P CA 1.330 64.088 63.100 -0.571 0.000 0.837 129 P CB -0.177 30.911 31.700 -1.019 0.000 0.786 130 L N -1.672 119.167 121.223 -0.641 0.000 2.395 130 L HA -0.032 3.995 4.340 -0.523 0.000 0.218 130 L C 2.025 178.512 176.870 -0.638 0.000 1.130 130 L CA 0.557 54.896 54.840 -0.835 0.000 0.826 130 L CB -0.558 40.585 42.059 -1.528 0.000 0.941 130 L HN -0.033 nan 8.230 nan 0.000 0.451 131 L N -0.377 120.552 121.223 -0.490 0.000 2.551 131 L HA -0.100 3.927 4.340 -0.523 0.000 0.228 131 L C 2.314 179.026 176.870 -0.263 0.000 1.153 131 L CA 1.074 55.684 54.840 -0.383 0.000 0.851 131 L CB -0.557 41.179 42.059 -0.538 0.000 0.959 131 L HN 0.397 nan 8.230 nan 0.000 0.451 132 T N -4.612 109.806 114.554 -0.228 0.000 3.129 132 T HA -0.032 4.004 4.350 -0.523 0.000 0.251 132 T C 0.678 175.316 174.700 -0.104 0.000 1.117 132 T CA -0.249 61.771 62.100 -0.134 0.000 1.034 132 T CB -0.454 68.330 68.868 -0.141 0.000 0.968 132 T HN 0.215 nan 8.240 nan 0.000 0.526 133 N N 1.354 119.979 118.700 -0.125 0.000 2.419 133 N HA 0.277 4.703 4.740 -0.523 0.000 0.264 133 N C 1.373 176.883 175.510 0.000 0.000 1.031 133 N CA 0.059 53.066 53.050 -0.073 0.000 0.951 133 N CB 1.447 39.867 38.487 -0.112 0.000 1.101 133 N HN 0.188 nan 8.380 nan 0.000 0.488 134 S N 1.821 117.528 115.700 0.013 0.000 2.402 134 S HA -0.130 4.026 4.470 -0.523 0.000 0.229 134 S C 1.681 176.319 174.600 0.065 0.000 1.021 134 S CA 0.916 59.147 58.200 0.051 0.000 0.974 134 S CB -0.258 62.970 63.200 0.046 0.000 0.800 134 S HN 0.482 nan 8.310 nan 0.000 0.484 135 S N 1.166 116.890 115.700 0.040 0.000 2.356 135 S HA 0.043 4.199 4.470 -0.523 0.000 0.223 135 S C 1.370 176.019 174.600 0.082 0.000 1.032 135 S CA 1.365 59.585 58.200 0.033 0.000 1.005 135 S CB -0.570 62.613 63.200 -0.027 0.000 0.867 135 S HN 0.641 nan 8.310 nan 0.000 0.449 136 F N 2.094 121.995 119.950 -0.082 0.000 2.163 136 F HA 0.025 4.565 4.527 0.023 0.000 0.297 136 F C 2.287 178.060 175.800 -0.046 0.000 1.094 136 F CA 1.002 58.960 58.000 -0.070 0.000 1.290 136 F CB -0.530 38.386 39.000 -0.141 0.000 1.017 136 F HN 0.176 nan 8.300 nan 0.000 0.483 137 A N 0.709 123.594 122.820 0.109 0.000 1.877 137 A HA -0.213 3.794 4.320 -0.523 0.000 0.216 137 A C 2.013 179.684 177.584 0.144 0.000 1.186 137 A CA 1.938 53.891 52.037 -0.141 0.000 0.620 137 A CB -0.999 17.876 19.000 -0.207 0.000 0.822 137 A HN 0.499 nan 8.150 nan 0.000 0.443 138 N N -1.282 117.534 118.700 0.193 0.000 2.166 138 N HA -0.185 4.241 4.740 -0.523 0.000 0.186 138 N C 1.562 177.187 175.510 0.192 0.000 1.019 138 N CA 1.725 54.907 53.050 0.219 0.000 0.856 138 N CB -0.698 37.880 38.487 0.152 0.000 0.993 138 N HN 0.684 nan 8.380 nan 0.000 0.426 139 Y N 2.021 122.322 120.300 0.002 0.000 2.128 139 Y HA -0.206 3.934 4.550 -0.683 0.000 0.284 139 Y C 2.216 178.142 175.900 0.043 0.000 1.154 139 Y CA 1.809 59.895 58.100 -0.022 0.000 1.149 139 Y CB -0.714 37.651 38.460 -0.157 0.000 0.976 139 Y HN -0.010 nan 8.280 nan 0.000 0.505 140 T N 0.336 114.813 114.554 -0.127 0.000 2.788 140 T HA -0.219 3.817 4.350 -0.523 0.000 0.268 140 T C 1.719 176.584 174.700 0.275 0.000 1.044 140 T CA 1.554 63.608 62.100 -0.078 0.000 1.139 140 T CB -0.329 68.397 68.868 -0.236 0.000 0.867 140 T HN 0.557 nan 8.240 nan 0.000 0.454 141 E N 1.117 121.587 120.200 0.450 0.000 2.051 141 E HA -0.158 3.879 4.350 -0.523 0.000 0.192 141 E C 2.430 179.132 176.600 0.170 0.000 0.991 141 E CA 1.134 57.761 56.400 0.378 0.000 0.799 141 E CB -0.245 29.663 29.700 0.346 0.000 0.748 141 E HN 0.469 nan 8.360 nan 0.000 0.449 142 A N 0.338 123.226 122.820 0.113 0.000 1.902 142 A HA -0.216 3.791 4.320 -0.523 0.000 0.217 142 A C 2.075 179.686 177.584 0.044 0.000 1.181 142 A CA 1.564 53.639 52.037 0.063 0.000 0.623 142 A CB -1.043 17.996 19.000 0.066 0.000 0.818 142 A HN 0.609 nan 8.150 nan 0.000 0.443 143 Y N 0.863 121.095 120.300 -0.114 0.000 2.128 143 Y HA -0.154 4.087 4.550 -0.515 0.000 0.284 143 Y C 2.468 178.485 175.900 0.195 0.000 1.154 143 Y CA 1.680 59.772 58.100 -0.012 0.000 1.149 143 Y CB -0.779 37.616 38.460 -0.108 0.000 0.976 143 Y HN 0.239 nan 8.280 nan 0.000 0.505 144 G N 0.223 109.138 108.800 0.193 0.000 2.440 144 G HA2 -0.269 3.377 3.960 -0.523 0.000 0.218 144 G HA3 -0.269 3.377 3.960 -0.523 0.000 0.218 144 G C 1.659 176.584 174.900 0.041 0.000 1.154 144 G CA 1.018 46.224 45.100 0.177 0.000 0.767 144 G HN 0.372 nan 8.290 nan 0.000 0.552 145 K N -0.245 120.151 120.400 -0.007 0.000 2.362 145 K HA 0.106 4.112 4.320 -0.523 0.000 0.200 145 K C 2.498 179.026 176.600 -0.119 0.000 1.046 145 K CA 0.545 56.800 56.287 -0.054 0.000 0.952 145 K CB -0.160 32.327 32.500 -0.021 0.000 0.753 145 K HN 0.376 nan 8.250 nan 0.000 0.466 146 M N -0.376 119.123 119.600 -0.169 0.000 2.200 146 M HA -0.062 4.104 4.480 -0.523 0.000 0.265 146 M C 2.125 178.177 176.300 -0.414 0.000 1.066 146 M CA 1.569 56.732 55.300 -0.227 0.000 1.127 146 M CB -0.164 32.312 32.600 -0.207 0.000 1.379 146 M HN 0.192 nan 8.290 nan 0.000 0.420 147 G N -0.414 107.954 108.800 -0.721 0.000 2.777 147 G HA2 0.079 3.725 3.960 -0.523 0.000 0.211 147 G HA3 0.079 3.725 3.960 -0.523 0.000 0.211 147 G C 1.436 175.843 174.900 -0.822 0.000 1.149 147 G CA -0.103 44.117 45.100 -1.466 0.000 0.785 147 G HN 0.289 nan 8.290 nan 0.000 0.536 148 L N 0.316 121.300 121.223 -0.398 0.000 2.079 148 L HA -0.010 4.017 4.340 -0.523 0.000 0.210 148 L C 1.382 178.157 176.870 -0.159 0.000 1.081 148 L CA 0.849 55.575 54.840 -0.189 0.000 0.752 148 L CB -0.113 41.884 42.059 -0.104 0.000 0.896 148 L HN 0.125 nan 8.230 nan 0.000 0.433 149 N N -0.237 118.356 118.700 -0.178 0.000 2.351 149 N HA 0.257 4.683 4.740 -0.523 0.000 0.254 149 N C -0.179 175.247 175.510 -0.139 0.000 1.241 149 N CA 0.033 53.008 53.050 -0.125 0.000 0.883 149 N CB 0.915 39.347 38.487 -0.091 0.000 1.202 149 N HN 0.066 nan 8.380 nan 0.000 0.512 150 A N 0.767 123.464 122.820 -0.205 0.000 2.327 150 A HA 0.465 4.471 4.320 -0.523 0.000 0.283 150 A C 1.047 178.552 177.584 -0.131 0.000 1.127 150 A CA -0.319 51.603 52.037 -0.192 0.000 0.810 150 A CB 0.293 19.109 19.000 -0.305 0.000 1.066 150 A HN 0.241 nan 8.150 nan 0.000 0.492 151 T N -0.145 114.356 114.554 -0.088 0.000 2.726 151 T HA 0.183 4.220 4.350 -0.523 0.000 0.294 151 T C 1.220 175.877 174.700 -0.071 0.000 1.013 151 T CA 0.251 62.314 62.100 -0.062 0.000 0.996 151 T CB 0.466 69.312 68.868 -0.035 0.000 1.016 151 T HN 0.793 nan 8.240 nan 0.000 0.529 152 K N 0.520 120.882 120.400 -0.064 0.000 2.063 152 K HA -0.228 3.778 4.320 -0.523 0.000 0.208 152 K C 1.769 178.329 176.600 -0.068 0.000 1.048 152 K CA 1.890 58.121 56.287 -0.093 0.000 0.928 152 K CB -0.388 32.069 32.500 -0.073 0.000 0.713 152 K HN 0.632 nan 8.250 nan 0.000 0.442 153 E N 1.193 121.392 120.200 -0.003 0.000 2.072 153 E HA -0.142 3.894 4.350 -0.523 0.000 0.191 153 E C 2.220 178.937 176.600 0.195 0.000 0.985 153 E CA 1.491 57.938 56.400 0.077 0.000 0.801 153 E CB -0.093 29.678 29.700 0.120 0.000 0.750 153 E HN 0.440 nan 8.360 nan 0.000 0.452 154 Q N 0.135 120.011 119.800 0.128 0.000 2.124 154 Q HA -0.064 3.963 4.340 -0.523 0.000 0.202 154 Q C 2.169 178.261 176.000 0.153 0.000 0.977 154 Q CA 1.021 56.921 55.803 0.161 0.000 0.850 154 Q CB -0.067 28.677 28.738 0.010 0.000 0.901 154 Q HN 0.165 nan 8.270 nan 0.000 0.429 155 R N -0.184 120.324 120.500 0.014 0.000 2.096 155 R HA -0.119 3.908 4.340 -0.523 0.000 0.235 155 R C 2.240 178.597 176.300 0.095 0.000 1.127 155 R CA 1.219 57.324 56.100 0.008 0.000 0.968 155 R CB -0.253 29.921 30.300 -0.210 0.000 0.861 155 R HN 0.125 nan 8.270 nan 0.000 0.440 156 V N 0.358 120.277 119.914 0.009 0.000 2.343 156 V HA -0.229 3.578 4.120 -0.523 0.000 0.247 156 V C 1.858 177.980 176.094 0.047 0.000 1.051 156 V CA 1.718 64.005 62.300 -0.022 0.000 1.036 156 V CB -0.501 31.217 31.823 -0.175 0.000 0.654 156 V HN 0.161 nan 8.190 nan 0.000 0.451 157 F N -0.290 119.754 119.950 0.157 0.000 2.146 157 F HA -0.098 4.113 4.527 -0.527 0.000 0.298 157 F C 2.151 178.131 175.800 0.300 0.000 1.096 157 F CA 1.364 59.486 58.000 0.203 0.000 1.275 157 F CB -0.557 38.521 39.000 0.129 0.000 1.008 157 F HN 0.043 nan 8.300 nan 0.000 0.480 158 L N -0.495 121.022 121.223 0.490 0.000 2.046 158 L HA -0.219 3.808 4.340 -0.523 0.000 0.208 158 L C 2.754 180.083 176.870 0.766 0.000 1.077 158 L CA 1.172 56.359 54.840 0.579 0.000 0.747 158 L CB -1.116 41.199 42.059 0.428 0.000 0.896 158 L HN 0.146 nan 8.230 nan 0.000 0.432 159 A N 0.027 123.239 122.820 0.654 0.000 1.940 159 A HA -0.268 3.739 4.320 -0.523 0.000 0.219 159 A C 2.428 180.342 177.584 0.551 0.000 1.176 159 A CA 1.927 54.335 52.037 0.619 0.000 0.631 159 A CB -0.603 18.722 19.000 0.541 0.000 0.814 159 A HN 0.361 nan 8.150 nan 0.000 0.446 160 R N -0.935 119.870 120.500 0.507 0.000 2.066 160 R HA -0.109 3.917 4.340 -0.523 0.000 0.232 160 R C 2.087 178.697 176.300 0.517 0.000 1.131 160 R CA 1.570 57.931 56.100 0.435 0.000 0.955 160 R CB -0.432 30.170 30.300 0.504 0.000 0.851 160 R HN 0.437 nan 8.270 nan 0.000 0.432 161 L N 0.259 121.816 121.223 0.556 0.000 2.013 161 L HA -0.236 3.790 4.340 -0.523 0.000 0.212 161 L C 2.002 179.185 176.870 0.522 0.000 1.073 161 L CA 1.881 57.063 54.840 0.571 0.000 0.753 161 L CB -0.900 41.525 42.059 0.610 0.000 0.890 161 L HN 0.248 nan 8.230 nan 0.000 0.432 162 Y N -0.980 119.503 120.300 0.305 0.000 2.128 162 Y HA -0.339 3.912 4.550 -0.498 0.000 0.284 162 Y C 2.474 178.467 175.900 0.156 0.000 1.154 162 Y CA 2.467 60.591 58.100 0.039 0.000 1.149 162 Y CB -0.654 37.757 38.460 -0.081 0.000 0.976 162 Y HN 0.439 nan 8.280 nan 0.000 0.505 163 W N 0.084 121.449 121.300 0.109 0.000 2.318 163 W HA -0.310 4.040 4.660 -0.516 0.000 0.313 163 W C 1.172 177.581 176.519 -0.184 0.000 1.221 163 W CA 1.991 59.228 57.345 -0.180 0.000 1.266 163 W CB -0.807 28.126 29.460 -0.878 0.000 1.150 163 W HN 0.169 nan 8.180 nan 0.000 0.496 164 F N 0.606 120.694 119.950 0.231 0.000 2.797 164 F HA -0.057 4.151 4.527 -0.532 0.000 0.302 164 F C 2.150 178.069 175.800 0.200 0.000 1.130 164 F CA 1.315 59.452 58.000 0.228 0.000 1.387 164 F CB -0.052 39.160 39.000 0.354 0.000 1.107 164 F HN -0.182 nan 8.300 nan 0.000 0.577 165 T N -3.232 111.452 114.554 0.217 0.000 3.518 165 T HA 0.148 4.185 4.350 -0.523 0.000 0.211 165 T C 1.737 176.343 174.700 -0.158 0.000 0.940 165 T CA 0.134 62.308 62.100 0.123 0.000 1.307 165 T CB -0.583 68.416 68.868 0.219 0.000 1.392 165 T HN 0.031 nan 8.240 nan 0.000 0.382 166 I N 1.847 122.273 120.570 -0.240 0.000 2.286 166 I HA -0.109 3.747 4.170 -0.523 0.000 0.248 166 I C 2.853 178.804 176.117 -0.277 0.000 1.115 166 I CA 1.408 62.521 61.300 -0.312 0.000 1.392 166 I CB -0.222 37.213 38.000 -0.940 0.000 1.065 166 I HN 0.366 nan 8.210 nan 0.000 0.418 167 E N -0.014 119.939 120.200 -0.412 0.000 2.057 167 E HA 0.005 4.042 4.350 -0.523 0.000 0.190 167 E C 1.187 177.212 176.600 -0.958 0.000 0.969 167 E CA 1.228 57.320 56.400 -0.513 0.000 0.812 167 E CB 0.014 29.422 29.700 -0.487 0.000 0.777 167 E HN 0.421 nan 8.360 nan 0.000 0.455 168 F N 0.472 120.112 119.950 -0.516 0.000 2.764 168 F HA 0.333 4.550 4.527 -0.517 0.000 0.310 168 F C 1.008 176.704 175.800 -0.173 0.000 1.124 168 F CA -0.467 57.318 58.000 -0.359 0.000 1.252 168 F CB 0.943 39.602 39.000 -0.569 0.000 1.010 168 F HN -0.151 nan 8.300 nan 0.000 0.518 169 G N 1.582 110.139 108.800 -0.405 0.000 2.441 169 G HA2 0.454 4.101 3.960 -0.523 0.000 0.243 169 G HA3 0.454 4.101 3.960 -0.523 0.000 0.243 169 G C -0.458 174.189 174.900 -0.421 0.000 1.281 169 G CA -0.084 44.663 45.100 -0.588 0.000 0.854 169 G HN 0.148 nan 8.290 nan 0.000 0.560 170 L N 0.604 121.882 121.223 0.092 0.000 2.279 170 L HA 0.613 4.640 4.340 -0.523 0.000 0.262 170 L C -0.230 176.831 176.870 0.318 0.000 1.019 170 L CA -0.988 53.952 54.840 0.166 0.000 0.823 170 L CB 2.084 44.194 42.059 0.084 0.000 1.358 170 L HN 0.245 nan 8.230 nan 0.000 0.432 171 L N 0.552 121.888 121.223 0.189 0.000 2.362 171 L HA 0.408 4.435 4.340 -0.523 0.000 0.271 171 L C -1.114 175.791 176.870 0.058 0.000 1.002 171 L CA -0.577 54.332 54.840 0.114 0.000 0.818 171 L CB 2.182 44.274 42.059 0.055 0.000 1.298 171 L HN 0.477 nan 8.230 nan 0.000 0.420 172 D N 2.159 122.589 120.400 0.050 0.000 2.485 172 D HA 0.218 4.544 4.640 -0.523 0.000 0.221 172 D C -0.096 176.212 176.300 0.013 0.000 1.112 172 D CA -0.118 53.899 54.000 0.029 0.000 0.911 172 D CB 0.827 41.652 40.800 0.042 0.000 1.019 172 D HN 0.581 nan 8.370 nan 0.000 0.516 173 T N 0.713 115.269 114.554 0.004 0.000 2.936 173 T HA 0.510 4.547 4.350 -0.523 0.000 0.282 173 T C -1.661 173.036 174.700 -0.005 0.000 1.003 173 T CA -1.706 60.392 62.100 -0.004 0.000 1.005 173 T CB 1.669 70.533 68.868 -0.007 0.000 1.097 173 T HN -0.059 nan 8.240 nan 0.000 0.532 174 P HA 0.088 nan 4.420 nan 0.000 0.225 174 P C 0.680 177.975 177.300 -0.007 0.000 1.148 174 P CA 0.858 63.954 63.100 -0.007 0.000 0.779 174 P CB 0.052 31.747 31.700 -0.009 0.000 0.780 175 K N -1.423 118.972 120.400 -0.008 0.000 2.374 175 K HA 0.405 4.412 4.320 -0.523 0.000 0.196 175 K C 0.867 177.462 176.600 -0.009 0.000 1.023 175 K CA 0.198 56.480 56.287 -0.008 0.000 1.103 175 K CB 0.486 32.981 32.500 -0.007 0.000 0.848 175 K HN 0.132 nan 8.250 nan 0.000 0.528 176 G N 0.896 109.690 108.800 -0.009 0.000 2.353 176 G HA2 -0.108 3.538 3.960 -0.523 0.000 0.615 176 G HA3 -0.108 3.538 3.960 -0.523 0.000 0.615 176 G C -1.875 173.017 174.900 -0.013 0.000 1.280 176 G CA -1.143 43.949 45.100 -0.013 0.000 1.000 176 G HN 0.020 nan 8.290 nan 0.000 0.516 177 L N 0.784 121.994 121.223 -0.022 0.000 2.455 177 L HA 0.703 4.730 4.340 -0.523 0.000 0.272 177 L C 0.672 177.524 176.870 -0.030 0.000 1.174 177 L CA 0.211 55.035 54.840 -0.028 0.000 0.869 177 L CB 0.198 42.226 42.059 -0.052 0.000 1.130 177 L HN 0.722 nan 8.230 nan 0.000 0.474 178 R N 4.837 125.325 120.500 -0.019 0.000 2.831 178 R HA 0.597 4.623 4.340 -0.523 0.000 0.266 178 R C -1.284 175.001 176.300 -0.026 0.000 1.051 178 R CA -0.882 55.202 56.100 -0.026 0.000 0.943 178 R CB 1.324 31.619 30.300 -0.008 0.000 1.228 178 R HN 0.604 nan 8.270 nan 0.000 0.467 179 I N 1.611 122.137 120.570 -0.073 0.000 2.404 179 I HA 0.294 4.151 4.170 -0.523 0.000 0.293 179 I C 0.397 176.458 176.117 -0.092 0.000 0.992 179 I CA -0.471 60.757 61.300 -0.120 0.000 1.149 179 I CB 1.342 39.206 38.000 -0.228 0.000 1.315 179 I HN 0.745 nan 8.210 nan 0.000 0.446 180 Y N 3.264 123.457 120.300 -0.178 0.000 2.432 180 Y HA 0.540 4.766 4.550 -0.541 0.000 0.252 180 Y C 0.913 176.690 175.900 -0.205 0.000 1.097 180 Y CA -0.738 57.237 58.100 -0.207 0.000 1.250 180 Y CB -0.160 38.228 38.460 -0.120 0.000 1.245 180 Y HN 0.428 nan 8.280 nan 0.000 0.522 181 G N 1.130 109.533 108.800 -0.662 0.000 2.378 181 G HA2 0.347 3.994 3.960 -0.523 0.000 0.255 181 G HA3 0.347 3.994 3.960 -0.523 0.000 0.255 181 G C 0.962 175.552 174.900 -0.517 0.000 1.270 181 G CA 0.020 44.767 45.100 -0.588 0.000 0.876 181 G HN 0.547 nan 8.290 nan 0.000 0.521 182 G N 1.569 110.091 108.800 -0.465 0.000 2.443 182 G HA2 0.004 3.651 3.960 -0.523 0.000 0.219 182 G HA3 0.004 3.651 3.960 -0.523 0.000 0.219 182 G C 1.682 176.252 174.900 -0.549 0.000 1.131 182 G CA 1.136 45.794 45.100 -0.736 0.000 0.775 182 G HN 0.872 nan 8.290 nan 0.000 0.547 183 G N 0.375 108.845 108.800 -0.550 0.000 2.432 183 G HA2 -0.089 3.557 3.960 -0.523 0.000 0.219 183 G HA3 -0.089 3.557 3.960 -0.523 0.000 0.219 183 G C 1.655 176.228 174.900 -0.545 0.000 1.135 183 G CA 1.231 45.949 45.100 -0.636 0.000 0.767 183 G HN 0.331 nan 8.290 nan 0.000 0.550 184 V N 0.558 120.122 119.914 -0.582 0.000 2.379 184 V HA 0.053 3.860 4.120 -0.523 0.000 0.243 184 V C 2.742 178.707 176.094 -0.215 0.000 1.035 184 V CA 0.895 63.036 62.300 -0.264 0.000 1.035 184 V CB -0.382 31.317 31.823 -0.207 0.000 0.673 184 V HN 0.287 nan 8.190 nan 0.000 0.457 185 L N 1.128 122.157 121.223 -0.324 0.000 2.362 185 L HA -0.080 3.946 4.340 -0.523 0.000 0.219 185 L C 2.315 179.122 176.870 -0.106 0.000 1.134 185 L CA 1.483 56.127 54.840 -0.325 0.000 0.807 185 L CB -0.387 41.271 42.059 -0.668 0.000 0.927 185 L HN 0.542 nan 8.230 nan 0.000 0.447 186 S N -3.048 112.605 115.700 -0.080 0.000 2.575 186 S HA 0.043 4.199 4.470 -0.523 0.000 0.215 186 S C 0.778 175.427 174.600 0.083 0.000 0.966 186 S CA -0.327 57.897 58.200 0.041 0.000 0.911 186 S CB 0.248 63.469 63.200 0.035 0.000 0.780 186 S HN 0.193 nan 8.310 nan 0.000 0.514 187 S N 1.583 117.292 115.700 0.014 0.000 2.605 187 S HA 0.572 4.728 4.470 -0.523 0.000 0.308 187 S C -2.430 172.175 174.600 0.008 0.000 1.113 187 S CA -1.595 56.620 58.200 0.024 0.000 1.049 187 S CB 1.645 64.882 63.200 0.063 0.000 1.001 187 S HN -0.065 nan 8.310 nan 0.000 0.480 188 P HA 0.032 nan 4.420 nan 0.000 0.216 188 P C 1.562 178.880 177.300 0.029 0.000 1.153 188 P CA 1.180 64.275 63.100 -0.007 0.000 0.848 188 P CB -0.054 31.630 31.700 -0.027 0.000 0.787 189 G N 0.122 108.952 108.800 0.050 0.000 2.418 189 G HA2 -0.222 3.424 3.960 -0.523 0.000 0.217 189 G HA3 -0.222 3.424 3.960 -0.523 0.000 0.217 189 G C 1.497 176.464 174.900 0.113 0.000 1.158 189 G CA 0.621 45.764 45.100 0.071 0.000 0.771 189 G HN 0.194 nan 8.290 nan 0.000 0.545 190 E N 0.396 120.673 120.200 0.128 0.000 2.106 190 E HA -0.067 3.969 4.350 -0.523 0.000 0.192 190 E C 2.752 179.451 176.600 0.164 0.000 0.984 190 E CA 1.178 57.698 56.400 0.200 0.000 0.806 190 E CB -0.685 29.147 29.700 0.219 0.000 0.750 190 E HN 0.311 nan 8.360 nan 0.000 0.458 191 T N 1.248 115.843 114.554 0.068 0.000 2.708 191 T HA -0.169 3.867 4.350 -0.523 0.000 0.266 191 T C 1.650 176.362 174.700 0.020 0.000 1.037 191 T CA 1.761 63.865 62.100 0.006 0.000 1.146 191 T CB -0.353 68.496 68.868 -0.030 0.000 0.865 191 T HN 0.182 nan 8.240 nan 0.000 0.435 192 D N -0.472 119.959 120.400 0.050 0.000 2.117 192 D HA -0.122 4.205 4.640 -0.523 0.000 0.197 192 D C 1.795 178.138 176.300 0.072 0.000 0.987 192 D CA 0.862 54.889 54.000 0.045 0.000 0.829 192 D CB -0.142 40.691 40.800 0.054 0.000 0.961 192 D HN 0.471 nan 8.370 nan 0.000 0.460 193 Y N 0.577 120.877 120.300 0.001 0.000 2.163 193 Y HA -0.057 4.178 4.550 -0.525 0.000 0.288 193 Y C 2.148 178.017 175.900 -0.051 0.000 1.136 193 Y CA 1.794 59.902 58.100 0.012 0.000 1.147 193 Y CB -0.570 37.932 38.460 0.071 0.000 0.987 193 Y HN 0.025 nan 8.280 nan 0.000 0.509 194 A N 0.235 123.052 122.820 -0.006 0.000 1.940 194 A HA -0.195 3.812 4.320 -0.523 0.000 0.219 194 A C 2.116 179.471 177.584 -0.382 0.000 1.176 194 A CA 2.054 53.849 52.037 -0.403 0.000 0.631 194 A CB -0.596 18.192 19.000 -0.352 0.000 0.814 194 A HN 0.526 nan 8.150 nan 0.000 0.446 195 M N -0.895 118.578 119.600 -0.211 0.000 2.334 195 M HA 0.047 4.214 4.480 -0.523 0.000 0.266 195 M C 0.908 177.114 176.300 -0.157 0.000 1.082 195 M CA 1.051 56.251 55.300 -0.167 0.000 1.141 195 M CB -0.935 31.603 32.600 -0.103 0.000 1.380 195 M HN 0.392 nan 8.290 nan 0.000 0.440 196 N N -0.423 118.182 118.700 -0.158 0.000 2.239 196 N HA 0.045 4.471 4.740 -0.523 0.000 0.208 196 N C 0.349 175.765 175.510 -0.156 0.000 1.200 196 N CA 0.006 52.983 53.050 -0.121 0.000 0.895 196 N CB 0.313 38.760 38.487 -0.067 0.000 1.085 196 N HN 0.318 nan 8.380 nan 0.000 0.500 197 N N 1.486 120.019 118.700 -0.277 0.000 2.454 197 N HA -0.069 4.358 4.740 -0.523 0.000 0.260 197 N C 0.958 176.344 175.510 -0.206 0.000 1.218 197 N CA 0.634 53.503 53.050 -0.302 0.000 0.904 197 N CB 1.241 39.301 38.487 -0.712 0.000 1.065 197 N HN -0.013 nan 8.380 nan 0.000 0.462 198 T N 1.874 116.359 114.554 -0.115 0.000 2.942 198 T HA -0.021 4.016 4.350 -0.523 0.000 0.265 198 T C 0.747 175.408 174.700 -0.065 0.000 1.062 198 T CA 1.125 63.179 62.100 -0.077 0.000 1.139 198 T CB 0.075 68.917 68.868 -0.043 0.000 0.883 198 T HN 0.546 nan 8.240 nan 0.000 0.468 199 D N 0.787 121.155 120.400 -0.053 0.000 2.367 199 D HA 0.151 4.478 4.640 -0.523 0.000 0.207 199 D C 0.572 176.866 176.300 -0.009 0.000 1.034 199 D CA 0.061 54.050 54.000 -0.018 0.000 0.861 199 D CB 0.371 41.179 40.800 0.014 0.000 0.943 199 D HN 0.267 nan 8.370 nan 0.000 0.515 200 V N 1.918 121.803 119.914 -0.047 0.000 2.901 200 V HA -0.116 3.690 4.120 -0.523 0.000 0.307 200 V C 0.352 176.454 176.094 0.014 0.000 1.084 200 V CA 0.407 62.709 62.300 0.003 0.000 1.184 200 V CB 0.604 32.381 31.823 -0.076 0.000 0.941 200 V HN -0.029 nan 8.190 nan 0.000 0.493 201 D N 3.515 123.944 120.400 0.048 0.000 2.316 201 D HA 0.371 4.697 4.640 -0.523 0.000 0.245 201 D C 0.075 176.378 176.300 0.005 0.000 1.171 201 D CA -0.019 53.981 54.000 -0.000 0.000 0.856 201 D CB 0.427 41.204 40.800 -0.039 0.000 1.090 201 D HN 0.380 nan 8.370 nan 0.000 0.476 202 R N 2.955 123.444 120.500 -0.018 0.000 2.288 202 R HA 0.426 4.453 4.340 -0.523 0.000 0.326 202 R C -0.128 176.145 176.300 -0.046 0.000 0.959 202 R CA -0.693 55.400 56.100 -0.011 0.000 0.834 202 R CB 1.653 31.944 30.300 -0.015 0.000 1.157 202 R HN 0.152 nan 8.270 nan 0.000 0.470 203 K N 3.175 123.506 120.400 -0.115 0.000 2.208 203 K HA 0.434 4.441 4.320 -0.523 0.000 0.247 203 K C -2.408 174.247 176.600 0.093 0.000 0.953 203 K CA -2.176 54.064 56.287 -0.078 0.000 0.837 203 K CB 1.840 34.194 32.500 -0.242 0.000 1.131 203 K HN 0.266 nan 8.250 nan 0.000 0.431 204 P HA -0.060 nan 4.420 nan 0.000 0.271 204 P C -0.596 176.907 177.300 0.338 0.000 1.216 204 P CA -0.109 63.118 63.100 0.213 0.000 0.776 204 P CB 0.320 32.105 31.700 0.143 0.000 0.881 205 F N 3.175 123.262 119.950 0.229 0.000 2.608 205 F HA 0.112 4.351 4.527 -0.481 0.000 0.380 205 F C 0.478 176.329 175.800 0.085 0.000 1.083 205 F CA 0.886 58.999 58.000 0.188 0.000 1.266 205 F CB 0.241 39.319 39.000 0.130 0.000 1.076 205 F HN 0.267 nan 8.300 nan 0.000 0.574 206 D N 6.874 126.841 120.400 -0.721 0.000 2.890 206 D HA 0.069 4.396 4.640 -0.523 0.000 0.233 206 D C 0.567 176.388 176.300 -0.799 0.000 1.306 206 D CA -0.429 53.301 54.000 -0.451 0.000 0.929 206 D CB 1.540 42.235 40.800 -0.174 0.000 1.512 206 D HN 0.732 nan 8.370 nan 0.000 0.568 207 I N 3.710 124.008 120.570 -0.454 0.000 2.226 207 I HA -0.227 3.629 4.170 -0.523 0.000 0.245 207 I C 1.976 177.969 176.117 -0.207 0.000 1.100 207 I CA 0.930 62.051 61.300 -0.298 0.000 1.374 207 I CB 0.187 38.295 38.000 0.180 0.000 1.057 207 I HN 0.436 nan 8.210 nan 0.000 0.413 208 L N 0.913 122.058 121.223 -0.131 0.000 2.046 208 L HA -0.253 3.774 4.340 -0.523 0.000 0.208 208 L C 1.965 178.773 176.870 -0.103 0.000 1.077 208 L CA 2.018 56.810 54.840 -0.080 0.000 0.747 208 L CB -0.959 41.075 42.059 -0.042 0.000 0.896 208 L HN 0.240 nan 8.230 nan 0.000 0.432 209 D N -0.815 119.477 120.400 -0.179 0.000 2.123 209 D HA -0.168 4.158 4.640 -0.523 0.000 0.196 209 D C 2.355 178.463 176.300 -0.320 0.000 0.992 209 D CA 1.640 55.540 54.000 -0.167 0.000 0.833 209 D CB -0.333 40.381 40.800 -0.143 0.000 0.954 209 D HN 0.271 nan 8.370 nan 0.000 0.455 210 V N 1.036 120.553 119.914 -0.662 0.000 2.287 210 V HA -0.215 3.591 4.120 -0.523 0.000 0.248 210 V C 2.589 178.615 176.094 -0.114 0.000 1.053 210 V CA 1.173 63.053 62.300 -0.700 0.000 1.027 210 V CB -0.440 30.938 31.823 -0.742 0.000 0.646 210 V HN 0.217 nan 8.190 nan 0.000 0.447 211 L N -0.642 120.590 121.223 0.015 0.000 2.275 211 L HA -0.089 3.937 4.340 -0.523 0.000 0.215 211 L C 2.373 179.448 176.870 0.342 0.000 1.119 211 L CA 1.241 56.240 54.840 0.264 0.000 0.790 211 L CB -0.389 41.808 42.059 0.230 0.000 0.919 211 L HN 0.251 nan 8.230 nan 0.000 0.443 212 R N -1.195 119.424 120.500 0.199 0.000 2.334 212 R HA 0.101 4.127 4.340 -0.523 0.000 0.216 212 R C 0.058 176.482 176.300 0.205 0.000 0.905 212 R CA 0.003 56.241 56.100 0.231 0.000 1.064 212 R CB 0.193 30.606 30.300 0.189 0.000 1.046 212 R HN 0.096 nan 8.270 nan 0.000 0.508 213 T N 4.252 118.913 114.554 0.177 0.000 2.728 213 T HA 0.210 4.246 4.350 -0.523 0.000 0.296 213 T C -2.308 172.598 174.700 0.342 0.000 0.940 213 T CA -1.452 60.760 62.100 0.188 0.000 1.013 213 T CB 1.522 70.403 68.868 0.023 0.000 0.912 213 T HN 0.025 nan 8.240 nan 0.000 0.484 214 P HA 0.278 nan 4.420 nan 0.000 0.274 214 P C -1.263 176.211 177.300 0.290 0.000 1.231 214 P CA -0.367 62.846 63.100 0.188 0.000 0.790 214 P CB 0.497 32.234 31.700 0.062 0.000 0.951 215 Y N -1.074 119.206 120.300 -0.033 0.000 2.625 215 Y HA 0.757 4.999 4.550 -0.513 0.000 0.338 215 Y C -0.949 174.768 175.900 -0.306 0.000 1.123 215 Y CA -1.363 56.642 58.100 -0.159 0.000 1.046 215 Y CB 1.341 39.586 38.460 -0.358 0.000 1.299 215 Y HN 0.105 nan 8.280 nan 0.000 0.464 216 R N 2.724 123.060 120.500 -0.273 0.000 2.686 216 R HA 0.412 4.439 4.340 -0.523 0.000 0.286 216 R C 0.540 176.692 176.300 -0.246 0.000 0.969 216 R CA -0.576 55.325 56.100 -0.332 0.000 0.898 216 R CB 2.257 32.436 30.300 -0.202 0.000 1.183 216 R HN 1.105 nan 8.270 nan 0.000 0.456 217 I N -1.685 118.730 120.570 -0.259 0.000 2.876 217 I HA 0.023 3.880 4.170 -0.523 0.000 0.264 217 I C 0.459 176.633 176.117 0.096 0.000 1.204 217 I CA 0.853 62.107 61.300 -0.077 0.000 1.485 217 I CB -0.006 37.968 38.000 -0.043 0.000 1.103 217 I HN 0.335 nan 8.210 nan 0.000 0.446 218 D N 2.424 122.822 120.400 -0.003 0.000 2.463 218 D HA 0.216 4.542 4.640 -0.523 0.000 0.224 218 D C 0.462 176.715 176.300 -0.077 0.000 1.174 218 D CA -0.318 53.675 54.000 -0.012 0.000 0.829 218 D CB -0.316 40.473 40.800 -0.018 0.000 0.993 218 D HN 0.642 nan 8.370 nan 0.000 0.497 219 I N -4.205 116.322 120.570 -0.071 0.000 2.957 219 I HA 0.508 4.365 4.170 -0.523 0.000 0.310 219 I C -0.258 175.776 176.117 -0.138 0.000 1.063 219 I CA -1.461 59.776 61.300 -0.105 0.000 1.033 219 I CB 1.683 39.631 38.000 -0.087 0.000 1.230 219 I HN -0.366 nan 8.210 nan 0.000 0.447 220 M N 3.014 122.488 119.600 -0.210 0.000 2.246 220 M HA 0.179 4.345 4.480 -0.523 0.000 0.350 220 M C -0.113 176.095 176.300 -0.154 0.000 1.406 220 M CA 0.208 55.277 55.300 -0.385 0.000 1.089 220 M CB -0.119 32.064 32.600 -0.694 0.000 1.782 220 M HN 0.548 nan 8.290 nan 0.000 0.457 221 Q N 5.652 125.397 119.800 -0.092 0.000 2.289 221 Q HA 0.129 4.156 4.340 -0.523 0.000 0.273 221 Q C -1.448 174.654 176.000 0.169 0.000 1.029 221 Q CA -1.128 54.648 55.803 -0.045 0.000 0.896 221 Q CB 0.324 28.800 28.738 -0.437 0.000 1.182 221 Q HN 0.419 nan 8.270 nan 0.000 0.385 222 P HA 0.117 nan 4.420 nan 0.000 0.245 222 P C -0.038 177.334 177.300 0.121 0.000 1.206 222 P CA 0.653 63.855 63.100 0.172 0.000 0.781 222 P CB 0.752 32.530 31.700 0.131 0.000 0.994 223 I N -0.816 119.785 120.570 0.053 0.000 2.569 223 I HA 0.336 4.192 4.170 -0.523 0.000 0.290 223 I C -0.888 175.167 176.117 -0.102 0.000 1.088 223 I CA -1.089 60.190 61.300 -0.035 0.000 1.047 223 I CB 2.114 40.018 38.000 -0.161 0.000 1.237 223 I HN -0.265 nan 8.210 nan 0.000 0.421 224 Y N 4.149 124.409 120.300 -0.067 0.000 2.524 224 Y HA 0.568 4.800 4.550 -0.529 0.000 0.344 224 Y C -0.905 174.862 175.900 -0.221 0.000 1.012 224 Y CA -0.857 57.271 58.100 0.047 0.000 1.068 224 Y CB 1.727 40.244 38.460 0.095 0.000 1.249 224 Y HN 0.292 nan 8.280 nan 0.000 0.468 225 Y N 1.774 122.278 120.300 0.340 0.000 2.377 225 Y HA 0.578 4.814 4.550 -0.524 0.000 0.339 225 Y C -0.300 175.802 175.900 0.337 0.000 1.011 225 Y CA -0.896 57.364 58.100 0.268 0.000 1.093 225 Y CB 1.522 40.126 38.460 0.239 0.000 1.201 225 Y HN 0.331 nan 8.280 nan 0.000 0.455 226 M N 4.963 124.813 119.600 0.416 0.000 2.167 226 M HA 0.420 4.587 4.480 -0.523 0.000 0.333 226 M C -0.903 175.578 176.300 0.302 0.000 1.030 226 M CA -0.372 55.114 55.300 0.310 0.000 0.963 226 M CB 1.119 33.828 32.600 0.182 0.000 1.589 226 M HN 0.467 nan 8.290 nan 0.000 0.431 227 L N 1.315 122.668 121.223 0.218 0.000 2.479 227 L HA 0.354 4.381 4.340 -0.523 0.000 0.249 227 L C 1.401 178.287 176.870 0.026 0.000 1.178 227 L CA -0.279 54.587 54.840 0.042 0.000 0.811 227 L CB 0.511 42.462 42.059 -0.180 0.000 1.187 227 L HN 0.719 nan 8.230 nan 0.000 0.480 228 T N -1.035 113.507 114.554 -0.020 0.000 2.937 228 T HA 0.022 4.058 4.350 -0.523 0.000 0.260 228 T C 0.152 174.816 174.700 -0.060 0.000 1.051 228 T CA 0.801 62.888 62.100 -0.021 0.000 1.141 228 T CB -0.017 68.840 68.868 -0.018 0.000 0.879 228 T HN 0.586 nan 8.240 nan 0.000 0.459 229 K N -0.303 120.025 120.400 -0.119 0.000 2.575 229 K HA 0.511 4.517 4.320 -0.523 0.000 0.279 229 K C 0.165 176.609 176.600 -0.260 0.000 0.969 229 K CA -0.681 55.515 56.287 -0.151 0.000 0.868 229 K CB 1.383 33.819 32.500 -0.107 0.000 1.457 229 K HN -0.273 nan 8.250 nan 0.000 0.426 230 V N 1.084 120.824 119.914 -0.290 0.000 2.392 230 V HA -0.280 3.527 4.120 -0.523 0.000 0.249 230 V C 2.352 178.273 176.094 -0.287 0.000 1.059 230 V CA 2.615 64.686 62.300 -0.381 0.000 1.051 230 V CB -0.824 30.832 31.823 -0.278 0.000 0.658 230 V HN 0.964 nan 8.190 nan 0.000 0.455 231 S N -0.500 115.085 115.700 -0.192 0.000 2.507 231 S HA -0.191 3.965 4.470 -0.523 0.000 0.235 231 S C 1.416 175.912 174.600 -0.173 0.000 0.988 231 S CA 1.193 59.304 58.200 -0.149 0.000 0.944 231 S CB -0.491 62.649 63.200 -0.100 0.000 0.762 231 S HN 0.571 nan 8.310 nan 0.000 0.526 232 D N 1.932 122.202 120.400 -0.218 0.000 2.309 232 D HA 0.029 4.355 4.640 -0.523 0.000 0.212 232 D C 1.603 177.725 176.300 -0.298 0.000 0.968 232 D CA 0.546 54.412 54.000 -0.222 0.000 0.882 232 D CB -0.360 40.307 40.800 -0.222 0.000 0.918 232 D HN 0.440 nan 8.370 nan 0.000 0.503 233 L N 0.565 121.558 121.223 -0.383 0.000 2.265 233 L HA -0.147 3.880 4.340 -0.523 0.000 0.215 233 L C 1.669 178.414 176.870 -0.207 0.000 1.117 233 L CA 0.648 55.211 54.840 -0.461 0.000 0.782 233 L CB -0.225 41.431 42.059 -0.671 0.000 0.914 233 L HN -0.114 nan 8.230 nan 0.000 0.441 234 D N 0.153 120.466 120.400 -0.145 0.000 2.149 234 D HA -0.248 4.079 4.640 -0.523 0.000 0.198 234 D C 1.995 178.225 176.300 -0.116 0.000 0.990 234 D CA 1.123 55.075 54.000 -0.081 0.000 0.839 234 D CB -0.009 40.744 40.800 -0.077 0.000 0.948 234 D HN 0.409 nan 8.370 nan 0.000 0.460 235 E N 0.182 120.284 120.200 -0.163 0.000 2.085 235 E HA -0.166 3.870 4.350 -0.523 0.000 0.194 235 E C 2.131 178.479 176.600 -0.419 0.000 0.994 235 E CA 0.804 57.048 56.400 -0.261 0.000 0.801 235 E CB -0.038 29.551 29.700 -0.185 0.000 0.743 235 E HN 0.294 nan 8.360 nan 0.000 0.453 236 I N 0.490 120.980 120.570 -0.134 0.000 2.286 236 I HA -0.179 3.677 4.170 -0.523 0.000 0.245 236 I C 2.816 179.050 176.117 0.197 0.000 1.104 236 I CA 0.583 61.965 61.300 0.138 0.000 1.397 236 I CB -0.408 37.821 38.000 0.381 0.000 1.072 236 I HN 0.062 nan 8.210 nan 0.000 0.417 237 R N 2.239 122.851 120.500 0.187 0.000 2.189 237 R HA -0.130 3.896 4.340 -0.523 0.000 0.223 237 R C 1.792 178.135 176.300 0.071 0.000 1.092 237 R CA 1.379 57.586 56.100 0.177 0.000 0.989 237 R CB -0.092 30.323 30.300 0.192 0.000 0.876 237 R HN 0.357 nan 8.270 nan 0.000 0.457 238 K N -0.578 119.790 120.400 -0.053 0.000 2.296 238 K HA 0.038 4.044 4.320 -0.523 0.000 0.200 238 K C 0.315 176.912 176.600 -0.005 0.000 1.048 238 K CA 0.126 56.372 56.287 -0.070 0.000 0.966 238 K CB 0.013 32.426 32.500 -0.145 0.000 0.754 238 K HN 0.039 nan 8.250 nan 0.000 0.466 239 F N 2.769 122.764 119.950 0.075 0.000 2.607 239 F HA -0.068 4.146 4.527 -0.522 0.000 0.374 239 F C 1.161 176.989 175.800 0.046 0.000 1.104 239 F CA -0.441 57.596 58.000 0.062 0.000 1.296 239 F CB 0.426 39.474 39.000 0.079 0.000 1.085 239 F HN -0.023 nan 8.300 nan 0.000 0.584 240 E N 1.943 122.294 120.200 0.253 0.000 2.408 240 E HA 0.006 4.043 4.350 -0.523 0.000 0.259 240 E C 1.203 177.861 176.600 0.098 0.000 1.110 240 E CA -0.119 56.359 56.400 0.130 0.000 0.929 240 E CB 0.696 30.444 29.700 0.080 0.000 0.971 240 E HN 0.403 nan 8.360 nan 0.000 0.438 241 V N 1.939 121.882 119.914 0.049 0.000 2.324 241 V HA -0.294 3.512 4.120 -0.523 0.000 0.250 241 V C 1.479 177.561 176.094 -0.019 0.000 1.060 241 V CA 2.099 64.403 62.300 0.007 0.000 1.042 241 V CB -0.413 31.394 31.823 -0.025 0.000 0.650 241 V HN 0.522 nan 8.190 nan 0.000 0.450 242 D N -0.015 120.375 120.400 -0.017 0.000 2.149 242 D HA -0.157 4.170 4.640 -0.523 0.000 0.198 242 D C 1.938 178.201 176.300 -0.062 0.000 0.990 242 D CA 1.392 55.370 54.000 -0.037 0.000 0.839 242 D CB -0.349 40.437 40.800 -0.024 0.000 0.948 242 D HN 0.468 nan 8.370 nan 0.000 0.460 243 D N 0.328 120.694 120.400 -0.058 0.000 2.097 243 D HA -0.107 4.220 4.640 -0.523 0.000 0.195 243 D C 2.260 178.406 176.300 -0.257 0.000 0.989 243 D CA 0.359 54.263 54.000 -0.159 0.000 0.827 243 D CB -0.110 40.598 40.800 -0.153 0.000 0.966 243 D HN 0.190 nan 8.370 nan 0.000 0.456 244 I N 1.097 121.569 120.570 -0.162 0.000 2.163 244 I HA -0.221 3.635 4.170 -0.523 0.000 0.243 244 I C 2.281 178.329 176.117 -0.115 0.000 1.085 244 I CA 1.004 62.233 61.300 -0.118 0.000 1.347 244 I CB -0.727 37.280 38.000 0.012 0.000 1.044 244 I HN 0.059 nan 8.210 nan 0.000 0.408 245 M N -0.115 119.425 119.600 -0.100 0.000 2.296 245 M HA -0.163 4.004 4.480 -0.523 0.000 0.265 245 M C 2.082 178.302 176.300 -0.134 0.000 1.064 245 M CA 1.200 56.435 55.300 -0.109 0.000 1.109 245 M CB -1.251 31.294 32.600 -0.092 0.000 1.396 245 M HN 0.310 nan 8.290 nan 0.000 0.430 246 E N 0.476 120.595 120.200 -0.135 0.000 2.150 246 E HA -0.123 3.913 4.350 -0.523 0.000 0.193 246 E C 2.081 178.584 176.600 -0.161 0.000 0.985 246 E CA 0.704 57.022 56.400 -0.137 0.000 0.814 246 E CB 0.103 29.728 29.700 -0.125 0.000 0.752 246 E HN 0.436 nan 8.360 nan 0.000 0.466 247 L N -0.236 120.875 121.223 -0.188 0.000 2.109 247 L HA -0.139 3.888 4.340 -0.523 0.000 0.207 247 L C 2.365 179.115 176.870 -0.199 0.000 1.086 247 L CA 0.469 55.201 54.840 -0.179 0.000 0.760 247 L CB -0.124 41.823 42.059 -0.188 0.000 0.910 247 L HN 0.071 nan 8.230 nan 0.000 0.437 248 V N 0.008 119.786 119.914 -0.227 0.000 2.343 248 V HA -0.293 3.513 4.120 -0.523 0.000 0.247 248 V C 2.710 178.498 176.094 -0.510 0.000 1.051 248 V CA 1.821 63.876 62.300 -0.408 0.000 1.036 248 V CB -0.848 30.803 31.823 -0.287 0.000 0.654 248 V HN 0.485 nan 8.190 nan 0.000 0.451 249 A N -0.860 121.781 122.820 -0.299 0.000 1.972 249 A HA -0.293 3.713 4.320 -0.523 0.000 0.219 249 A C 2.244 179.707 177.584 -0.202 0.000 1.169 249 A CA 2.024 53.921 52.037 -0.233 0.000 0.635 249 A CB -0.494 18.417 19.000 -0.148 0.000 0.810 249 A HN 0.622 nan 8.150 nan 0.000 0.446 250 Q N -0.424 119.267 119.800 -0.181 0.000 2.050 250 Q HA -0.134 3.892 4.340 -0.523 0.000 0.202 250 Q C 2.217 178.144 176.000 -0.122 0.000 0.980 250 Q CA 1.680 57.407 55.803 -0.126 0.000 0.840 250 Q CB -0.372 28.303 28.738 -0.105 0.000 0.898 250 Q HN 0.584 nan 8.270 nan 0.000 0.424 251 A N 0.731 123.440 122.820 -0.184 0.000 1.908 251 A HA -0.269 3.738 4.320 -0.523 0.000 0.218 251 A C 1.879 179.417 177.584 -0.076 0.000 1.181 251 A CA 1.908 53.876 52.037 -0.115 0.000 0.627 251 A CB -0.783 18.143 19.000 -0.122 0.000 0.818 251 A HN 0.595 nan 8.150 nan 0.000 0.445 252 E N 0.312 120.318 120.200 -0.324 0.000 2.077 252 E HA -0.068 3.968 4.350 -0.523 0.000 0.193 252 E C 1.938 178.545 176.600 0.012 0.000 0.989 252 E CA 1.782 58.135 56.400 -0.079 0.000 0.800 252 E CB -0.468 29.112 29.700 -0.201 0.000 0.746 252 E HN 0.459 nan 8.360 nan 0.000 0.452 253 A N 0.422 123.215 122.820 -0.044 0.000 1.898 253 A HA -0.048 3.959 4.320 -0.523 0.000 0.216 253 A C 2.301 179.888 177.584 0.005 0.000 1.181 253 A CA 1.279 53.306 52.037 -0.018 0.000 0.620 253 A CB -0.663 18.315 19.000 -0.037 0.000 0.819 253 A HN 0.350 nan 8.150 nan 0.000 0.442 254 L N -1.055 120.172 121.223 0.007 0.000 2.275 254 L HA 0.138 4.165 4.340 -0.523 0.000 0.215 254 L C 1.425 178.324 176.870 0.047 0.000 1.119 254 L CA 0.498 55.352 54.840 0.023 0.000 0.790 254 L CB -0.899 41.175 42.059 0.024 0.000 0.919 254 L HN 0.668 nan 8.230 nan 0.000 0.443 255 G N -0.049 108.801 108.800 0.084 0.000 2.814 255 G HA2 -0.239 3.408 3.960 -0.523 0.000 0.677 255 G HA3 -0.239 3.408 3.960 -0.523 0.000 0.677 255 G C -0.467 174.512 174.900 0.133 0.000 1.429 255 G CA -0.782 44.385 45.100 0.111 0.000 0.868 255 G HN 0.050 nan 8.290 nan 0.000 0.553 256 L N 1.320 122.622 121.223 0.132 0.000 2.452 256 L HA 0.248 4.274 4.340 -0.523 0.000 0.267 256 L C 1.613 178.566 176.870 0.139 0.000 1.188 256 L CA -0.920 54.011 54.840 0.152 0.000 0.821 256 L CB 0.642 42.769 42.059 0.114 0.000 1.102 256 L HN 0.740 nan 8.230 nan 0.000 0.470 257 H N 2.684 121.802 119.070 0.080 0.000 2.929 257 H HA -0.053 4.190 4.556 -0.521 0.000 0.358 257 H C -0.109 175.254 175.328 0.058 0.000 1.111 257 H CA 0.098 56.185 56.048 0.065 0.000 1.409 257 H CB 0.656 30.461 29.762 0.072 0.000 1.373 257 H HN 0.609 nan 8.280 nan 0.000 0.610 258 E N 1.766 121.953 120.200 -0.021 0.000 2.452 258 E HA 0.186 4.223 4.350 -0.523 0.000 0.261 258 E C -0.689 176.070 176.600 0.266 0.000 0.987 258 E CA -0.284 56.172 56.400 0.094 0.000 0.926 258 E CB 0.392 30.098 29.700 0.010 0.000 0.934 258 E HN 0.612 nan 8.360 nan 0.000 0.452 259 A N 5.282 128.193 122.820 0.153 0.000 2.407 259 A HA 0.128 4.135 4.320 -0.523 0.000 0.248 259 A C 0.014 177.679 177.584 0.135 0.000 1.082 259 A CA -0.359 51.754 52.037 0.127 0.000 0.785 259 A CB 0.481 19.516 19.000 0.057 0.000 1.020 259 A HN 0.588 nan 8.150 nan 0.000 0.489 260 K N 1.172 121.646 120.400 0.122 0.000 2.319 260 K HA 0.029 4.036 4.320 -0.523 0.000 0.265 260 K C 0.787 177.468 176.600 0.135 0.000 1.000 260 K CA -0.082 56.286 56.287 0.135 0.000 0.943 260 K CB 0.184 32.752 32.500 0.113 0.000 0.950 260 K HN 0.703 nan 8.250 nan 0.000 0.485 261 F N 4.438 124.414 119.950 0.043 0.000 2.087 261 F HA -0.173 4.041 4.527 -0.523 0.000 0.299 261 F C -0.892 174.921 175.800 0.022 0.000 1.100 261 F CA 1.605 59.623 58.000 0.030 0.000 1.226 261 F CB -0.959 38.057 39.000 0.028 0.000 0.983 261 F HN 0.518 nan 8.300 nan 0.000 0.479 262 P HA -0.139 nan 4.420 nan 0.000 0.218 262 P C 2.058 179.257 177.300 -0.168 0.000 1.149 262 P CA 1.499 64.519 63.100 -0.134 0.000 0.817 262 P CB -0.068 31.641 31.700 0.015 0.000 0.785 263 V N 0.204 120.056 119.914 -0.102 0.000 2.358 263 V HA -0.224 3.583 4.120 -0.523 0.000 0.246 263 V C 2.237 178.240 176.094 -0.151 0.000 1.047 263 V CA 1.713 63.953 62.300 -0.100 0.000 1.035 263 V CB -0.969 30.836 31.823 -0.031 0.000 0.658 263 V HN 0.148 nan 8.190 nan 0.000 0.452 264 K N 0.115 120.405 120.400 -0.184 0.000 2.103 264 K HA -0.254 3.753 4.320 -0.523 0.000 0.207 264 K C 2.246 178.687 176.600 -0.265 0.000 1.048 264 K CA 1.697 57.864 56.287 -0.201 0.000 0.930 264 K CB -0.182 32.204 32.500 -0.190 0.000 0.716 264 K HN 0.356 nan 8.250 nan 0.000 0.444 265 K N 0.864 121.025 120.400 -0.398 0.000 2.167 265 K HA 0.030 4.037 4.320 -0.523 0.000 0.203 265 K C 0.337 176.813 176.600 -0.206 0.000 1.052 265 K CA 0.292 56.363 56.287 -0.359 0.000 0.956 265 K CB 0.125 32.316 32.500 -0.516 0.000 0.735 265 K HN 0.082 nan 8.250 nan 0.000 0.451 266 A N 1.232 123.943 122.820 -0.181 0.000 2.498 266 A HA 0.098 4.105 4.320 -0.523 0.000 0.239 266 A C 0.257 177.770 177.584 -0.118 0.000 1.068 266 A CA 0.195 52.150 52.037 -0.137 0.000 0.766 266 A CB 0.464 19.383 19.000 -0.135 0.000 1.003 266 A HN 0.396 nan 8.150 nan 0.000 0.497 267 S N 0.000 115.642 115.700 -0.096 0.000 2.498 267 S HA 0.000 4.156 4.470 -0.523 0.000 0.327 267 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 267 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517