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 1ydx_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPKLKLNNNI NWTKRTIDSL FDLKKGEXLE KELITPEGKY EYFNGGVKNS DATA SEQUENCE GRTDKFNTFK NTISVIVGGS CGYVRLADKN FFCGQSNCTL NLLDPLELDL DATA SEQUENCE KFAYYALKSQ QERIEALAFG TTIQNIRISD LKELEIPFTS NKNEQHAIAN DATA SEQUENCE TLSVFDERLE NLASLIEINR KLRDEYAHKL FSLDEAFLSH WKLEALQSQX DATA SEQUENCE HEITLGEIFN FKSGKYLKSE ERLEEGKFPY YGAGIDNTGF VAEPNTEKDT DATA SEQUENCE ISIISNGYSL GNIRYHEIPW FNGTGSIALE PXNNEIYVPF FYCALKYLQK DATA SEQUENCE DIKERXKSDD SPFLSLKLAG EIKVPYVKSF QLQRKAGKIV FLLDQKLDQY DATA SEQUENCE KKELSSLTVI RDTLLKKLFP DXT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.584 174.700 -0.193 0.000 1.109 2 T CA 0.000 62.031 62.100 -0.114 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 3 P HA 0.199 nan 4.420 nan 0.000 0.265 3 P C 0.713 177.934 177.300 -0.131 0.000 1.187 3 P CA -0.156 62.782 63.100 -0.270 0.000 0.766 3 P CB 0.802 32.318 31.700 -0.307 0.000 0.820 4 K N 0.861 121.197 120.400 -0.107 0.000 2.217 4 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 4 K C 0.544 177.112 176.600 -0.053 0.000 1.051 4 K CA 0.649 56.895 56.287 -0.068 0.000 0.952 4 K CB -0.094 32.370 32.500 -0.060 0.000 0.736 4 K HN 0.224 nan 8.250 nan 0.000 0.453 5 L N 1.532 122.719 121.223 -0.061 0.000 2.298 5 L HA 0.249 4.589 4.340 -0.001 0.000 0.284 5 L C -1.400 175.453 176.870 -0.028 0.000 1.013 5 L CA -0.268 54.547 54.840 -0.042 0.000 0.824 5 L CB 1.181 43.213 42.059 -0.046 0.000 1.221 5 L HN -0.201 nan 8.230 nan 0.000 0.418 6 K N 5.745 126.143 120.400 -0.005 0.000 2.263 6 K HA 0.369 4.688 4.320 -0.001 0.000 0.272 6 K C 0.606 177.218 176.600 0.020 0.000 1.033 6 K CA -0.350 55.950 56.287 0.023 0.000 0.884 6 K CB 1.686 34.204 32.500 0.030 0.000 1.107 6 K HN 0.672 nan 8.250 nan 0.000 0.460 7 L N 1.575 122.814 121.223 0.026 0.000 2.270 7 L HA 0.033 4.372 4.340 -0.001 0.000 0.210 7 L C 0.390 177.266 176.870 0.009 0.000 1.104 7 L CA 0.708 55.557 54.840 0.015 0.000 0.804 7 L CB -0.030 42.037 42.059 0.015 0.000 0.937 7 L HN 0.601 nan 8.230 nan 0.000 0.450 8 N N -0.904 117.802 118.700 0.010 0.000 2.416 8 N HA 0.268 5.007 4.740 -0.001 0.000 0.276 8 N C -1.187 174.327 175.510 0.005 0.000 1.261 8 N CA -0.632 52.415 53.050 -0.004 0.000 0.790 8 N CB 1.481 39.950 38.487 -0.030 0.000 1.554 8 N HN -0.125 nan 8.380 nan 0.000 0.481 9 N N 1.167 119.865 118.700 -0.003 0.000 2.530 9 N HA 0.226 4.965 4.740 -0.001 0.000 0.277 9 N C 0.101 175.607 175.510 -0.006 0.000 1.168 9 N CA 0.136 53.187 53.050 0.003 0.000 0.979 9 N CB 0.166 38.652 38.487 -0.002 0.000 1.141 9 N HN 0.444 nan 8.380 nan 0.000 0.459 10 N N -0.184 118.520 118.700 0.007 0.000 2.747 10 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 10 N C -0.789 174.708 175.510 -0.023 0.000 1.107 10 N CA 0.495 53.545 53.050 0.000 0.000 0.707 10 N CB -0.932 37.549 38.487 -0.011 0.000 1.054 10 N HN 0.437 nan 8.380 nan 0.000 0.555 11 I N 1.452 122.011 120.570 -0.018 0.000 2.471 11 I HA 0.040 4.210 4.170 -0.001 0.000 0.286 11 I C 1.234 177.304 176.117 -0.078 0.000 1.079 11 I CA -0.129 61.102 61.300 -0.115 0.000 1.398 11 I CB 0.439 38.337 38.000 -0.171 0.000 1.403 11 I HN 0.111 nan 8.210 nan 0.000 0.530 12 N N 6.789 125.395 118.700 -0.157 0.000 2.415 12 N HA 0.098 4.837 4.740 -0.001 0.000 0.246 12 N C -1.246 174.174 175.510 -0.150 0.000 1.078 12 N CA -0.431 52.575 53.050 -0.074 0.000 0.942 12 N CB 0.561 39.015 38.487 -0.055 0.000 1.140 12 N HN 0.387 nan 8.380 nan 0.000 0.501 13 W N 2.218 123.523 121.300 0.007 0.000 2.438 13 W HA 0.331 4.990 4.660 -0.001 0.000 0.324 13 W C 0.720 177.291 176.519 0.086 0.000 1.119 13 W CA -0.283 57.087 57.345 0.042 0.000 1.221 13 W CB 1.856 31.346 29.460 0.050 0.000 1.253 13 W HN 0.212 nan 8.180 nan 0.000 0.555 14 T N 2.276 117.089 114.554 0.431 0.000 2.883 14 T HA 0.410 4.759 4.350 -0.001 0.000 0.296 14 T C -0.970 173.947 174.700 0.362 0.000 1.117 14 T CA -0.925 61.374 62.100 0.332 0.000 1.006 14 T CB 0.976 70.011 68.868 0.280 0.000 1.191 14 T HN 0.241 nan 8.240 nan 0.000 0.508 15 K N 2.489 123.033 120.400 0.239 0.000 2.172 15 K HA 0.600 4.919 4.320 -0.001 0.000 0.276 15 K C -0.329 176.356 176.600 0.142 0.000 1.013 15 K CA -0.889 55.513 56.287 0.191 0.000 0.913 15 K CB 0.767 33.341 32.500 0.123 0.000 1.055 15 K HN 0.216 nan 8.250 nan 0.000 0.461 16 R N 1.348 121.921 120.500 0.122 0.000 2.621 16 R HA 0.216 4.556 4.340 -0.001 0.000 0.284 16 R C -0.478 175.840 176.300 0.029 0.000 0.998 16 R CA -0.680 55.428 56.100 0.013 0.000 0.895 16 R CB 1.923 32.134 30.300 -0.149 0.000 1.195 16 R HN 0.854 nan 8.270 nan 0.000 0.450 17 T N -0.991 113.568 114.554 0.008 0.000 2.898 17 T HA 0.226 4.575 4.350 -0.001 0.000 0.301 17 T C 1.934 176.672 174.700 0.064 0.000 1.049 17 T CA -0.522 61.599 62.100 0.035 0.000 1.095 17 T CB 0.684 69.566 68.868 0.024 0.000 0.976 17 T HN 0.523 nan 8.240 nan 0.000 0.539 18 I N 0.710 121.351 120.570 0.120 0.000 2.194 18 I HA -0.188 3.982 4.170 -0.001 0.000 0.246 18 I C 2.551 178.804 176.117 0.225 0.000 1.093 18 I CA 1.601 63.051 61.300 0.251 0.000 1.355 18 I CB -0.357 37.739 38.000 0.160 0.000 1.046 18 I HN 0.768 nan 8.210 nan 0.000 0.413 19 D N 0.436 120.901 120.400 0.109 0.000 2.133 19 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 19 D C 2.320 178.634 176.300 0.022 0.000 0.997 19 D CA 1.793 55.834 54.000 0.068 0.000 0.840 19 D CB -0.028 40.795 40.800 0.039 0.000 0.947 19 D HN 0.366 nan 8.370 nan 0.000 0.452 20 S N -1.186 114.503 115.700 -0.019 0.000 2.474 20 S HA -0.035 4.435 4.470 -0.001 0.000 0.235 20 S C 1.954 176.454 174.600 -0.166 0.000 0.997 20 S CA 0.531 58.680 58.200 -0.084 0.000 0.949 20 S CB -0.087 63.050 63.200 -0.106 0.000 0.766 20 S HN 0.334 nan 8.310 nan 0.000 0.517 21 L N -1.749 119.352 121.223 -0.204 0.000 2.685 21 L HA 0.522 4.862 4.340 -0.001 0.000 0.235 21 L C -0.401 176.113 176.870 -0.593 0.000 1.070 21 L CA -0.040 54.512 54.840 -0.480 0.000 0.888 21 L CB 0.394 42.017 42.059 -0.725 0.000 1.203 21 L HN 0.201 nan 8.230 nan 0.000 0.499 22 F N -0.932 119.011 119.950 -0.011 0.000 2.593 22 F HA 0.385 4.912 4.527 -0.001 0.000 0.320 22 F C -0.390 175.412 175.800 0.004 0.000 1.060 22 F CA -1.146 56.857 58.000 0.005 0.000 0.940 22 F CB 1.338 40.344 39.000 0.009 0.000 1.268 22 F HN -0.300 nan 8.300 nan 0.000 0.475 23 D N 1.343 121.878 120.400 0.226 0.000 2.233 23 D HA 0.551 5.191 4.640 -0.001 0.000 0.240 23 D C -1.359 175.011 176.300 0.117 0.000 1.074 23 D CA -0.153 53.925 54.000 0.130 0.000 0.838 23 D CB 0.963 41.818 40.800 0.091 0.000 1.124 23 D HN 0.224 nan 8.370 nan 0.000 0.475 24 L N 3.753 125.023 121.223 0.078 0.000 2.295 24 L HA 0.507 4.846 4.340 -0.001 0.000 0.285 24 L C -0.196 176.691 176.870 0.029 0.000 1.035 24 L CA -0.301 54.566 54.840 0.044 0.000 0.806 24 L CB 1.371 43.450 42.059 0.033 0.000 1.214 24 L HN 0.294 nan 8.230 nan 0.000 0.426 25 K N 2.864 123.275 120.400 0.019 0.000 2.565 25 K HA 0.423 4.742 4.320 -0.001 0.000 0.249 25 K C -0.901 175.704 176.600 0.008 0.000 0.958 25 K CA -0.727 55.565 56.287 0.009 0.000 0.806 25 K CB 1.260 33.759 32.500 -0.001 0.000 1.194 25 K HN 0.401 nan 8.250 nan 0.000 0.434 26 K N 1.345 121.753 120.400 0.013 0.000 2.380 26 K HA 0.133 4.452 4.320 -0.001 0.000 0.267 26 K C 0.756 177.365 176.600 0.015 0.000 0.990 26 K CA 0.045 56.347 56.287 0.024 0.000 0.946 26 K CB 0.625 33.144 32.500 0.031 0.000 0.937 26 K HN 0.751 nan 8.250 nan 0.000 0.491 27 G N 0.825 109.648 108.800 0.038 0.000 2.485 27 G HA2 0.126 4.085 3.960 -0.001 0.000 0.260 27 G HA3 0.126 4.085 3.960 -0.001 0.000 0.260 27 G C -0.446 174.485 174.900 0.053 0.000 1.459 27 G CA -0.181 44.931 45.100 0.020 0.000 1.060 27 G HN 0.757 nan 8.290 nan 0.000 0.546 31 E N 4.506 124.558 120.200 -0.246 0.000 2.452 31 E HA 0.063 4.412 4.350 -0.001 0.000 0.261 31 E C 0.246 176.731 176.600 -0.191 0.000 0.987 31 E CA -0.266 56.036 56.400 -0.162 0.000 0.926 31 E CB 0.671 30.299 29.700 -0.119 0.000 0.934 31 E HN 0.351 nan 8.360 nan 0.000 0.452 32 K N 2.873 123.198 120.400 -0.125 0.000 2.103 32 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 32 K C 1.699 178.235 176.600 -0.108 0.000 1.048 32 K CA 1.326 57.548 56.287 -0.108 0.000 0.930 32 K CB -0.194 32.271 32.500 -0.059 0.000 0.716 32 K HN 0.634 nan 8.250 nan 0.000 0.444 33 E N 1.578 121.722 120.200 -0.094 0.000 2.409 33 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 33 E C 1.599 178.138 176.600 -0.101 0.000 1.024 33 E CA 0.784 57.136 56.400 -0.082 0.000 0.861 33 E CB -0.359 29.304 29.700 -0.062 0.000 0.788 33 E HN 0.348 nan 8.360 nan 0.000 0.521 34 L N 0.601 121.735 121.223 -0.149 0.000 2.567 34 L HA 0.287 4.626 4.340 -0.001 0.000 0.225 34 L C 0.989 177.736 176.870 -0.204 0.000 1.119 34 L CA -0.095 54.638 54.840 -0.179 0.000 0.871 34 L CB -0.012 41.903 42.059 -0.241 0.000 1.036 34 L HN -0.046 nan 8.230 nan 0.000 0.459 35 I N 0.220 120.674 120.570 -0.194 0.000 2.312 35 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 35 I C 0.310 176.370 176.117 -0.094 0.000 1.031 35 I CA 0.294 61.494 61.300 -0.167 0.000 1.293 35 I CB 1.382 39.285 38.000 -0.162 0.000 1.403 35 I HN -0.116 nan 8.210 nan 0.000 0.484 36 T N 6.993 121.503 114.554 -0.073 0.000 2.921 36 T HA 0.392 4.742 4.350 -0.001 0.000 0.297 36 T C -1.948 172.730 174.700 -0.037 0.000 1.013 36 T CA -1.891 60.180 62.100 -0.049 0.000 0.990 36 T CB 1.834 70.675 68.868 -0.045 0.000 1.023 36 T HN 0.285 nan 8.240 nan 0.000 0.447 37 P HA -0.050 nan 4.420 nan 0.000 0.219 37 P C 0.513 177.797 177.300 -0.028 0.000 1.146 37 P CA 1.102 64.187 63.100 -0.025 0.000 0.808 37 P CB 0.247 31.934 31.700 -0.022 0.000 0.779 38 E N -0.170 120.011 120.200 -0.030 0.000 2.403 38 E HA 0.212 4.561 4.350 -0.001 0.000 0.188 38 E C 1.009 177.582 176.600 -0.045 0.000 1.056 38 E CA -0.474 55.905 56.400 -0.034 0.000 0.892 38 E CB -0.085 29.597 29.700 -0.030 0.000 1.049 38 E HN 0.180 nan 8.360 nan 0.000 0.465 39 G N 1.278 110.052 108.800 -0.043 0.000 2.403 39 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.259 39 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.259 39 G C 0.618 175.462 174.900 -0.093 0.000 1.244 39 G CA -0.359 44.712 45.100 -0.049 0.000 0.849 39 G HN 0.076 nan 8.290 nan 0.000 0.532 40 K N 1.104 121.390 120.400 -0.190 0.000 2.074 40 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 40 K C -0.126 176.222 176.600 -0.419 0.000 1.048 40 K CA 1.163 57.200 56.287 -0.415 0.000 0.926 40 K CB -0.195 31.850 32.500 -0.758 0.000 0.713 40 K HN 0.547 nan 8.250 nan 0.000 0.444 41 Y N 0.807 121.147 120.300 0.068 0.000 2.496 41 Y HA 0.304 4.853 4.550 -0.001 0.000 0.331 41 Y C -0.134 175.807 175.900 0.070 0.000 1.140 41 Y CA -1.226 56.936 58.100 0.102 0.000 1.166 41 Y CB 1.131 39.709 38.460 0.196 0.000 1.249 41 Y HN -0.075 nan 8.280 nan 0.000 0.479 42 E N 0.677 121.010 120.200 0.222 0.000 2.331 42 E HA 0.058 4.408 4.350 -0.001 0.000 0.272 42 E C -1.580 175.062 176.600 0.069 0.000 1.036 42 E CA -0.574 55.788 56.400 -0.064 0.000 0.864 42 E CB 0.905 30.312 29.700 -0.489 0.000 1.035 42 E HN 0.466 nan 8.360 nan 0.000 0.408 43 Y N 3.687 123.875 120.300 -0.186 0.000 2.434 43 Y HA 0.247 4.797 4.550 -0.001 0.000 0.341 43 Y C -1.502 174.326 175.900 -0.120 0.000 0.965 43 Y CA -1.464 56.636 58.100 -0.001 0.000 1.205 43 Y CB -0.093 38.360 38.460 -0.011 0.000 1.121 43 Y HN 0.328 nan 8.280 nan 0.000 0.507 44 F N 6.312 126.375 119.950 0.189 0.000 2.334 44 F HA 0.313 4.839 4.527 -0.001 0.000 0.367 44 F C 0.537 176.253 175.800 -0.139 0.000 1.115 44 F CA -0.392 57.578 58.000 -0.050 0.000 1.116 44 F CB 0.674 39.604 39.000 -0.116 0.000 1.230 44 F HN 0.541 nan 8.300 nan 0.000 0.484 45 N N 1.863 120.450 118.700 -0.188 0.000 2.262 45 N HA 0.265 5.004 4.740 -0.001 0.000 0.145 45 N C 1.765 177.239 175.510 -0.060 0.000 1.399 45 N CA 0.701 53.621 53.050 -0.217 0.000 1.086 45 N CB -0.248 37.914 38.487 -0.542 0.000 1.203 45 N HN 0.479 nan 8.380 nan 0.000 0.365 46 G N -1.089 107.664 108.800 -0.078 0.000 3.042 46 G HA2 0.305 4.264 3.960 -0.001 0.000 0.212 46 G HA3 0.305 4.264 3.960 -0.001 0.000 0.212 46 G C 0.360 175.237 174.900 -0.038 0.000 1.166 46 G CA 0.284 45.365 45.100 -0.032 0.000 0.767 46 G HN 0.492 nan 8.290 nan 0.000 0.546 47 G N -0.915 107.858 108.800 -0.045 0.000 2.441 47 G HA2 0.398 4.357 3.960 -0.001 0.000 0.334 47 G HA3 0.398 4.357 3.960 -0.001 0.000 0.334 47 G C 0.734 175.570 174.900 -0.107 0.000 1.161 47 G CA -0.312 44.748 45.100 -0.067 0.000 0.935 47 G HN -0.058 nan 8.290 nan 0.000 0.488 48 V N 0.290 120.050 119.914 -0.257 0.000 2.358 48 V HA -0.029 4.090 4.120 -0.001 0.000 0.246 48 V C 1.333 177.320 176.094 -0.178 0.000 1.047 48 V CA 1.364 63.356 62.300 -0.514 0.000 1.035 48 V CB -0.446 30.985 31.823 -0.653 0.000 0.658 48 V HN 0.396 nan 8.190 nan 0.000 0.452 49 K N 1.389 121.761 120.400 -0.046 0.000 2.090 49 K HA 0.265 4.584 4.320 -0.001 0.000 0.249 49 K C 0.040 176.708 176.600 0.114 0.000 0.995 49 K CA -0.533 55.801 56.287 0.077 0.000 0.914 49 K CB 0.399 32.904 32.500 0.008 0.000 1.057 49 K HN 0.486 nan 8.250 nan 0.000 0.462 50 N N -1.400 117.304 118.700 0.006 0.000 2.371 50 N HA -0.031 4.708 4.740 -0.001 0.000 0.243 50 N C -0.184 175.257 175.510 -0.114 0.000 1.287 50 N CA 0.067 52.969 53.050 -0.245 0.000 0.911 50 N CB 0.400 38.573 38.487 -0.523 0.000 1.142 50 N HN 0.254 nan 8.380 nan 0.000 0.451 51 S N -1.120 114.504 115.700 -0.126 0.000 2.574 51 S HA 0.532 5.001 4.470 -0.001 0.000 0.242 51 S C 0.257 174.926 174.600 0.115 0.000 0.982 51 S CA -0.064 58.117 58.200 -0.033 0.000 0.977 51 S CB -0.809 62.309 63.200 -0.137 0.000 0.814 51 S HN 1.058 nan 8.310 nan 0.000 0.464 52 G N 1.366 110.207 108.800 0.068 0.000 2.347 52 G HA2 0.126 4.085 3.960 -0.001 0.000 0.341 52 G HA3 0.126 4.085 3.960 -0.001 0.000 0.341 52 G C -1.594 173.339 174.900 0.054 0.000 1.287 52 G CA -1.176 43.969 45.100 0.074 0.000 0.984 52 G HN 0.206 nan 8.290 nan 0.000 0.526 53 R N -0.809 119.700 120.500 0.016 0.000 2.888 53 R HA 0.884 5.223 4.340 -0.001 0.000 0.266 53 R C -0.599 175.693 176.300 -0.013 0.000 1.020 53 R CA -0.363 55.745 56.100 0.013 0.000 0.963 53 R CB 2.287 32.581 30.300 -0.010 0.000 1.197 53 R HN 0.931 nan 8.270 nan 0.000 0.481 54 T N -2.203 112.370 114.554 0.033 0.000 2.769 54 T HA 0.199 4.548 4.350 -0.001 0.000 0.306 54 T C -0.431 174.346 174.700 0.130 0.000 1.400 54 T CA -0.878 61.229 62.100 0.012 0.000 1.007 54 T CB 1.651 70.483 68.868 -0.060 0.000 1.392 54 T HN 0.358 nan 8.240 nan 0.000 0.500 55 D N 0.208 120.674 120.400 0.111 0.000 2.339 55 D HA 0.138 4.777 4.640 -0.001 0.000 0.217 55 D C 0.209 176.752 176.300 0.405 0.000 1.050 55 D CA 0.414 54.532 54.000 0.197 0.000 0.856 55 D CB 0.435 41.282 40.800 0.079 0.000 0.922 55 D HN 0.309 nan 8.370 nan 0.000 0.518 56 K N 0.617 121.210 120.400 0.321 0.000 2.118 56 K HA 0.454 4.773 4.320 -0.001 0.000 0.254 56 K C -0.220 176.606 176.600 0.377 0.000 0.961 56 K CA -0.711 55.749 56.287 0.288 0.000 0.876 56 K CB 1.933 34.522 32.500 0.148 0.000 1.077 56 K HN -0.091 nan 8.250 nan 0.000 0.440 57 F N 0.137 120.025 119.950 -0.103 0.000 2.599 57 F HA 0.420 4.946 4.527 -0.001 0.000 0.311 57 F C 0.045 175.559 175.800 -0.476 0.000 1.076 57 F CA -0.970 56.804 58.000 -0.376 0.000 0.937 57 F CB 1.123 39.535 39.000 -0.980 0.000 1.282 57 F HN 0.485 nan 8.300 nan 0.000 0.460 58 N N -0.621 117.666 118.700 -0.689 0.000 2.143 58 N HA 0.204 4.943 4.740 -0.001 0.000 0.222 58 N C -0.976 174.137 175.510 -0.661 0.000 1.264 58 N CA -0.148 52.420 53.050 -0.802 0.000 0.897 58 N CB 0.832 38.738 38.487 -0.969 0.000 1.092 58 N HN 0.564 nan 8.380 nan 0.000 0.516 59 T N 0.756 114.934 114.554 -0.627 0.000 2.928 59 T HA 0.428 4.777 4.350 -0.001 0.000 0.296 59 T C -0.782 173.669 174.700 -0.415 0.000 1.000 59 T CA -0.516 61.210 62.100 -0.624 0.000 0.989 59 T CB 0.983 69.195 68.868 -1.093 0.000 1.005 59 T HN -0.059 nan 8.240 nan 0.000 0.442 60 F N 2.900 122.814 119.950 -0.059 0.000 2.444 60 F HA 0.310 4.836 4.527 -0.001 0.000 0.331 60 F C 1.475 177.290 175.800 0.026 0.000 1.167 60 F CA -0.836 57.157 58.000 -0.012 0.000 1.262 60 F CB 0.683 39.697 39.000 0.024 0.000 1.196 60 F HN 0.488 nan 8.300 nan 0.000 0.583 61 K N 1.657 122.206 120.400 0.249 0.000 2.402 61 K HA -0.065 4.254 4.320 -0.001 0.000 0.265 61 K C -0.001 176.703 176.600 0.173 0.000 0.978 61 K CA 0.018 56.430 56.287 0.208 0.000 0.913 61 K CB 0.046 32.630 32.500 0.140 0.000 0.954 61 K HN 0.711 nan 8.250 nan 0.000 0.511 62 N N -0.523 118.248 118.700 0.118 0.000 2.754 62 N HA -0.133 4.607 4.740 -0.001 0.000 0.248 62 N C -1.263 174.304 175.510 0.096 0.000 1.093 62 N CA 1.444 54.536 53.050 0.069 0.000 0.699 62 N CB -1.702 36.820 38.487 0.059 0.000 1.016 62 N HN 0.732 nan 8.380 nan 0.000 0.552 63 T N 0.840 115.478 114.554 0.140 0.000 2.807 63 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 63 T C 1.030 175.797 174.700 0.110 0.000 0.993 63 T CA -0.532 61.657 62.100 0.149 0.000 0.970 63 T CB 1.760 70.739 68.868 0.183 0.000 0.950 63 T HN 0.067 nan 8.240 nan 0.000 0.441 64 I N 3.321 123.930 120.570 0.066 0.000 2.529 64 I HA 0.329 4.498 4.170 -0.001 0.000 0.284 64 I C 0.774 176.895 176.117 0.005 0.000 1.082 64 I CA 0.040 61.343 61.300 0.006 0.000 1.406 64 I CB 0.797 38.794 38.000 -0.005 0.000 1.405 64 I HN 0.679 nan 8.210 nan 0.000 0.548 65 S N 4.955 120.636 115.700 -0.032 0.000 2.595 65 S HA 0.812 5.281 4.470 -0.001 0.000 0.281 65 S C -0.917 173.634 174.600 -0.082 0.000 1.117 65 S CA -0.815 57.373 58.200 -0.020 0.000 0.873 65 S CB 2.153 65.399 63.200 0.077 0.000 1.108 65 S HN 0.270 nan 8.310 nan 0.000 0.477 66 V N 2.091 121.965 119.914 -0.066 0.000 2.588 66 V HA 0.437 4.556 4.120 -0.001 0.000 0.304 66 V C -0.382 175.707 176.094 -0.008 0.000 1.042 66 V CA -0.814 61.445 62.300 -0.069 0.000 0.877 66 V CB 1.617 33.373 31.823 -0.112 0.000 0.996 66 V HN 0.924 nan 8.190 nan 0.000 0.425 67 I N 4.862 125.449 120.570 0.028 0.000 2.533 67 I HA 0.110 4.280 4.170 -0.001 0.000 0.284 67 I C 0.994 177.127 176.117 0.027 0.000 1.109 67 I CA 0.212 61.539 61.300 0.045 0.000 1.412 67 I CB 1.246 39.287 38.000 0.069 0.000 1.396 67 I HN 0.629 nan 8.210 nan 0.000 0.543 68 V N 2.417 122.348 119.914 0.029 0.000 3.477 68 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 68 V C 0.488 176.604 176.094 0.037 0.000 1.433 68 V CA 0.055 62.372 62.300 0.029 0.000 1.052 68 V CB 0.204 32.043 31.823 0.028 0.000 0.895 68 V HN 0.778 nan 8.190 nan 0.000 0.438 69 G N -1.535 107.285 108.800 0.034 0.000 2.753 69 G HA2 0.666 4.625 3.960 -0.001 0.000 0.297 69 G HA3 0.666 4.625 3.960 -0.001 0.000 0.297 69 G C 0.094 175.007 174.900 0.021 0.000 1.430 69 G CA 0.214 45.333 45.100 0.032 0.000 1.040 69 G HN 1.232 nan 8.290 nan 0.000 0.530 70 G N 1.127 109.937 108.800 0.017 0.000 3.076 70 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.256 70 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.256 70 G C 0.765 175.664 174.900 -0.002 0.000 1.589 70 G CA 0.302 45.404 45.100 0.003 0.000 1.044 70 G HN 1.572 nan 8.290 nan 0.000 0.563 71 S N 1.329 117.022 115.700 -0.012 0.000 4.120 71 S HA 0.427 4.897 4.470 -0.001 0.000 0.196 71 S C 0.534 175.147 174.600 0.021 0.000 1.447 71 S CA -0.035 58.156 58.200 -0.014 0.000 0.939 71 S CB -0.503 62.658 63.200 -0.064 0.000 1.496 71 S HN 0.752 nan 8.310 nan 0.000 0.460 72 C N 1.333 120.645 119.300 0.019 0.000 2.611 72 C HA 0.430 4.889 4.460 -0.001 0.000 0.416 72 C C 1.834 176.840 174.990 0.027 0.000 1.366 72 C CA 0.859 59.891 59.018 0.023 0.000 1.761 72 C CB -0.586 27.162 27.740 0.012 0.000 2.619 72 C HN 1.035 nan 8.230 nan 0.000 0.606 73 G N 1.832 110.645 108.800 0.022 0.000 2.232 73 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.226 73 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.226 73 G C 0.051 174.948 174.900 -0.005 0.000 0.996 73 G CA 0.104 45.199 45.100 -0.008 0.000 0.626 73 G HN 0.781 nan 8.290 nan 0.000 0.509 74 Y N 2.195 122.452 120.300 -0.071 0.000 2.650 74 Y HA 0.423 4.972 4.550 -0.001 0.000 0.331 74 Y C 0.540 176.385 175.900 -0.091 0.000 1.165 74 Y CA 0.163 58.215 58.100 -0.078 0.000 1.473 74 Y CB 0.753 39.169 38.460 -0.074 0.000 1.224 74 Y HN 0.172 nan 8.280 nan 0.000 0.533 75 V N 8.229 127.754 119.914 -0.648 0.000 2.394 75 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 75 V C -0.160 175.658 176.094 -0.459 0.000 1.031 75 V CA -0.852 61.189 62.300 -0.431 0.000 0.881 75 V CB 1.343 32.952 31.823 -0.356 0.000 0.982 75 V HN 0.744 nan 8.190 nan 0.000 0.451 76 R N 3.724 124.089 120.500 -0.225 0.000 2.686 76 R HA 0.707 5.046 4.340 -0.001 0.000 0.286 76 R C -1.851 174.270 176.300 -0.298 0.000 0.969 76 R CA -0.885 55.064 56.100 -0.252 0.000 0.898 76 R CB 1.828 31.927 30.300 -0.335 0.000 1.183 76 R HN 0.568 nan 8.270 nan 0.000 0.456 77 L N 3.714 124.591 121.223 -0.576 0.000 2.324 77 L HA 0.531 4.871 4.340 -0.001 0.000 0.274 77 L C -0.835 175.819 176.870 -0.360 0.000 1.012 77 L CA -0.220 54.277 54.840 -0.573 0.000 0.859 77 L CB 1.232 42.660 42.059 -1.052 0.000 1.224 77 L HN 0.772 nan 8.230 nan 0.000 0.429 78 A N 3.090 125.784 122.820 -0.210 0.000 2.450 78 A HA 0.378 4.697 4.320 -0.001 0.000 0.255 78 A C 0.683 178.260 177.584 -0.012 0.000 1.096 78 A CA 0.172 52.132 52.037 -0.129 0.000 0.778 78 A CB 0.045 19.042 19.000 -0.005 0.000 1.031 78 A HN 0.800 nan 8.150 nan 0.000 0.494 79 D N 1.271 121.671 120.400 -0.001 0.000 2.349 79 D HA 0.117 4.756 4.640 -0.001 0.000 0.214 79 D C 0.141 176.494 176.300 0.089 0.000 1.063 79 D CA 0.510 54.530 54.000 0.033 0.000 0.847 79 D CB 0.130 40.933 40.800 0.005 0.000 0.933 79 D HN 0.413 nan 8.370 nan 0.000 0.513 80 K N 0.212 120.700 120.400 0.147 0.000 2.328 80 K HA 0.341 4.660 4.320 -0.001 0.000 0.246 80 K C -0.530 176.227 176.600 0.261 0.000 0.955 80 K CA -0.892 55.504 56.287 0.182 0.000 0.817 80 K CB 1.340 33.957 32.500 0.196 0.000 1.208 80 K HN -0.201 nan 8.250 nan 0.000 0.432 81 N N 1.897 120.671 118.700 0.124 0.000 2.294 81 N HA 0.044 4.784 4.740 -0.001 0.000 0.248 81 N C -0.667 174.935 175.510 0.153 0.000 1.242 81 N CA 0.633 53.633 53.050 -0.083 0.000 0.848 81 N CB -0.062 37.950 38.487 -0.792 0.000 1.084 81 N HN 0.454 nan 8.380 nan 0.000 0.457 82 F N -1.198 118.744 119.950 -0.015 0.000 2.711 82 F HA 0.585 5.111 4.527 -0.001 0.000 0.313 82 F C -1.519 174.381 175.800 0.165 0.000 1.141 82 F CA -1.498 56.595 58.000 0.156 0.000 0.941 82 F CB 0.920 40.114 39.000 0.324 0.000 1.349 82 F HN 0.224 nan 8.300 nan 0.000 0.464 83 F N 2.881 123.034 119.950 0.338 0.000 2.334 83 F HA 0.493 5.020 4.527 -0.001 0.000 0.367 83 F C -0.145 175.935 175.800 0.466 0.000 1.115 83 F CA -0.934 57.197 58.000 0.218 0.000 1.116 83 F CB 0.585 39.696 39.000 0.186 0.000 1.230 83 F HN 0.876 nan 8.300 nan 0.000 0.484 84 C N 6.496 125.813 119.300 0.027 0.000 2.482 84 C HA 0.685 5.144 4.460 -0.001 0.000 0.378 84 C C 0.992 176.167 174.990 0.309 0.000 1.284 84 C CA -0.157 59.036 59.018 0.292 0.000 1.826 84 C CB -1.383 26.375 27.740 0.030 0.000 2.473 84 C HN 1.009 nan 8.230 nan 0.000 0.562 85 G N 3.835 112.905 108.800 0.450 0.000 2.543 85 G HA2 0.273 4.232 3.960 -0.001 0.000 0.290 85 G HA3 0.273 4.232 3.960 -0.001 0.000 0.290 85 G C 0.359 175.396 174.900 0.228 0.000 1.310 85 G CA -0.220 45.146 45.100 0.444 0.000 1.025 85 G HN 0.831 nan 8.290 nan 0.000 0.502 86 Q N -0.881 119.038 119.800 0.199 0.000 2.311 86 Q HA -0.002 4.338 4.340 -0.001 0.000 0.203 86 Q C 2.300 178.353 176.000 0.088 0.000 0.954 86 Q CA 0.849 56.728 55.803 0.126 0.000 0.885 86 Q CB 0.211 29.018 28.738 0.115 0.000 0.963 86 Q HN 0.400 nan 8.270 nan 0.000 0.471 87 S N 0.671 116.417 115.700 0.076 0.000 2.593 87 S HA 0.060 4.529 4.470 -0.001 0.000 0.217 87 S C 0.056 174.688 174.600 0.053 0.000 0.966 87 S CA -0.103 58.127 58.200 0.051 0.000 0.914 87 S CB 0.001 63.218 63.200 0.029 0.000 0.776 87 S HN 0.231 nan 8.310 nan 0.000 0.523 88 N N 0.363 119.108 118.700 0.076 0.000 2.269 88 N HA 0.452 5.191 4.740 -0.001 0.000 0.304 88 N C -1.660 173.900 175.510 0.083 0.000 1.072 88 N CA -0.512 52.591 53.050 0.088 0.000 0.802 88 N CB 1.761 40.329 38.487 0.135 0.000 1.348 88 N HN 0.048 nan 8.380 nan 0.000 0.484 89 C N 2.530 121.866 119.300 0.060 0.000 2.441 89 C HA 0.732 5.192 4.460 -0.001 0.000 0.318 89 C C 0.123 175.132 174.990 0.032 0.000 1.222 89 C CA -0.381 58.659 59.018 0.036 0.000 1.474 89 C CB -0.342 27.403 27.740 0.009 0.000 2.125 89 C HN 0.824 nan 8.230 nan 0.000 0.479 90 T N 3.429 118.004 114.554 0.036 0.000 2.909 90 T HA 0.674 5.023 4.350 -0.001 0.000 0.289 90 T C -0.768 173.931 174.700 -0.001 0.000 1.005 90 T CA -0.528 61.594 62.100 0.036 0.000 1.084 90 T CB 1.001 69.896 68.868 0.045 0.000 0.975 90 T HN 0.447 nan 8.240 nan 0.000 0.509 91 L N 3.520 124.727 121.223 -0.027 0.000 2.345 91 L HA 0.426 4.765 4.340 -0.001 0.000 0.274 91 L C -0.062 176.896 176.870 0.146 0.000 0.999 91 L CA -0.466 54.344 54.840 -0.050 0.000 0.849 91 L CB 1.221 42.981 42.059 -0.499 0.000 1.220 91 L HN 0.692 nan 8.230 nan 0.000 0.422 92 N N 3.608 122.435 118.700 0.211 0.000 2.456 92 N HA 0.423 5.162 4.740 -0.001 0.000 0.288 92 N C -0.425 175.255 175.510 0.284 0.000 1.059 92 N CA -0.590 52.592 53.050 0.220 0.000 0.946 92 N CB 2.079 40.644 38.487 0.129 0.000 1.150 92 N HN 0.419 nan 8.380 nan 0.000 0.479 93 L N 2.823 124.181 121.223 0.225 0.000 2.540 93 L HA -0.012 4.327 4.340 -0.001 0.000 0.276 93 L C 1.877 178.757 176.870 0.017 0.000 1.212 93 L CA -0.023 54.857 54.840 0.068 0.000 0.893 93 L CB 0.487 42.579 42.059 0.055 0.000 1.138 93 L HN 0.450 nan 8.230 nan 0.000 0.491 94 L N 1.582 122.770 121.223 -0.059 0.000 2.179 94 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 94 L C 0.431 177.281 176.870 -0.033 0.000 1.096 94 L CA 1.007 55.824 54.840 -0.039 0.000 0.779 94 L CB -0.060 41.959 42.059 -0.067 0.000 0.922 94 L HN 0.672 nan 8.230 nan 0.000 0.443 95 D N -1.610 118.763 120.400 -0.046 0.000 2.328 95 D HA 0.187 4.827 4.640 -0.001 0.000 0.243 95 D C -1.995 174.301 176.300 -0.006 0.000 1.324 95 D CA -1.688 52.299 54.000 -0.023 0.000 0.966 95 D CB 1.399 42.182 40.800 -0.029 0.000 1.324 95 D HN -0.248 nan 8.370 nan 0.000 0.549 96 P HA -0.105 nan 4.420 nan 0.000 0.218 96 P C 1.598 178.917 177.300 0.032 0.000 1.146 96 P CA 0.711 63.830 63.100 0.033 0.000 0.820 96 P CB 0.461 32.183 31.700 0.036 0.000 0.778 97 L N -0.564 120.672 121.223 0.021 0.000 2.240 97 L HA -0.095 4.244 4.340 -0.001 0.000 0.211 97 L C 2.468 179.346 176.870 0.014 0.000 1.106 97 L CA 1.137 55.988 54.840 0.019 0.000 0.793 97 L CB -0.450 41.617 42.059 0.013 0.000 0.927 97 L HN 0.072 nan 8.230 nan 0.000 0.446 98 E N -0.293 119.920 120.200 0.022 0.000 2.299 98 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 98 E C 0.314 176.961 176.600 0.079 0.000 0.998 98 E CA 0.260 56.691 56.400 0.051 0.000 0.851 98 E CB 0.443 30.181 29.700 0.063 0.000 0.795 98 E HN 0.160 nan 8.360 nan 0.000 0.492 99 L N 2.055 123.316 121.223 0.065 0.000 2.482 99 L HA 0.353 4.692 4.340 -0.001 0.000 0.269 99 L C -1.646 175.276 176.870 0.087 0.000 0.967 99 L CA -0.695 54.215 54.840 0.116 0.000 0.851 99 L CB 2.067 44.215 42.059 0.149 0.000 1.242 99 L HN -0.038 nan 8.230 nan 0.000 0.404 100 D N 2.680 123.113 120.400 0.055 0.000 2.425 100 D HA 0.091 4.730 4.640 -0.001 0.000 0.247 100 D C 1.147 177.580 176.300 0.222 0.000 1.147 100 D CA 0.021 54.069 54.000 0.080 0.000 0.879 100 D CB 1.062 41.804 40.800 -0.098 0.000 1.179 100 D HN 0.613 nan 8.370 nan 0.000 0.456 101 L N 4.945 126.280 121.223 0.187 0.000 1.989 101 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 101 L C 1.999 179.002 176.870 0.222 0.000 1.071 101 L CA 1.904 56.863 54.840 0.198 0.000 0.749 101 L CB -0.557 41.588 42.059 0.145 0.000 0.890 101 L HN 0.501 nan 8.230 nan 0.000 0.431 102 K N -1.256 119.276 120.400 0.221 0.000 2.097 102 K HA -0.241 4.078 4.320 -0.001 0.000 0.206 102 K C 2.041 178.850 176.600 0.348 0.000 1.049 102 K CA 1.888 58.316 56.287 0.236 0.000 0.933 102 K CB -0.567 32.102 32.500 0.281 0.000 0.717 102 K HN 0.385 nan 8.250 nan 0.000 0.442 103 F N 0.686 120.803 119.950 0.279 0.000 2.134 103 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 103 F C 1.881 177.877 175.800 0.328 0.000 1.097 103 F CA 1.564 59.772 58.000 0.346 0.000 1.264 103 F CB -0.620 38.494 39.000 0.190 0.000 1.001 103 F HN 0.078 nan 8.300 nan 0.000 0.479 104 A N -0.189 122.807 122.820 0.293 0.000 1.908 104 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 104 A C 2.135 179.771 177.584 0.086 0.000 1.181 104 A CA 1.876 54.065 52.037 0.253 0.000 0.627 104 A CB -1.791 17.465 19.000 0.428 0.000 0.818 104 A HN 0.681 nan 8.150 nan 0.000 0.445 105 Y N -0.664 119.591 120.300 -0.075 0.000 2.097 105 Y HA -0.280 4.269 4.550 -0.001 0.000 0.282 105 Y C 2.143 177.819 175.900 -0.374 0.000 1.152 105 Y CA 1.965 59.901 58.100 -0.272 0.000 1.136 105 Y CB -0.735 37.494 38.460 -0.384 0.000 0.975 105 Y HN 0.357 nan 8.280 nan 0.000 0.498 106 Y N 0.181 120.194 120.300 -0.478 0.000 2.224 106 Y HA -0.148 4.401 4.550 -0.001 0.000 0.289 106 Y C 2.741 178.057 175.900 -0.973 0.000 1.146 106 Y CA 1.049 58.791 58.100 -0.597 0.000 1.182 106 Y CB -1.332 37.079 38.460 -0.082 0.000 0.983 106 Y HN 0.282 nan 8.280 nan 0.000 0.524 107 A N -0.059 122.278 122.820 -0.806 0.000 1.902 107 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 107 A C 2.308 179.527 177.584 -0.608 0.000 1.181 107 A CA 1.561 53.020 52.037 -0.964 0.000 0.623 107 A CB -1.057 17.666 19.000 -0.461 0.000 0.818 107 A HN 0.454 nan 8.150 nan 0.000 0.443 108 L N -1.048 119.923 121.223 -0.420 0.000 2.027 108 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 108 L C 2.606 179.217 176.870 -0.431 0.000 1.074 108 L CA 1.739 56.371 54.840 -0.347 0.000 0.745 108 L CB -0.333 41.538 42.059 -0.313 0.000 0.898 108 L HN 0.301 nan 8.230 nan 0.000 0.433 109 K N 0.558 120.604 120.400 -0.590 0.000 2.103 109 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 109 K C 2.209 178.570 176.600 -0.398 0.000 1.048 109 K CA 1.848 57.806 56.287 -0.549 0.000 0.930 109 K CB -0.398 31.645 32.500 -0.762 0.000 0.716 109 K HN 0.364 nan 8.250 nan 0.000 0.444 110 S N -0.473 114.943 115.700 -0.472 0.000 2.474 110 S HA -0.080 4.389 4.470 -0.001 0.000 0.235 110 S C 1.132 175.568 174.600 -0.273 0.000 0.997 110 S CA 0.578 58.550 58.200 -0.380 0.000 0.949 110 S CB -0.118 62.733 63.200 -0.582 0.000 0.766 110 S HN 0.269 nan 8.310 nan 0.000 0.517 111 Q N 0.512 120.147 119.800 -0.275 0.000 2.198 111 Q HA 0.282 4.621 4.340 -0.001 0.000 0.209 111 Q C 1.526 177.430 176.000 -0.160 0.000 0.848 111 Q CA -0.025 55.666 55.803 -0.186 0.000 0.974 111 Q CB -0.005 28.632 28.738 -0.167 0.000 1.115 111 Q HN 0.760 nan 8.270 nan 0.000 0.494 112 Q N 1.202 120.895 119.800 -0.178 0.000 2.112 112 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 112 Q C 1.715 177.657 176.000 -0.097 0.000 0.987 112 Q CA 1.575 57.289 55.803 -0.148 0.000 0.858 112 Q CB 0.247 28.889 28.738 -0.161 0.000 0.905 112 Q HN 0.421 nan 8.270 nan 0.000 0.420 113 E N -0.203 119.946 120.200 -0.085 0.000 2.106 113 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 113 E C 1.996 178.556 176.600 -0.067 0.000 0.984 113 E CA 0.763 57.125 56.400 -0.065 0.000 0.806 113 E CB 0.133 29.798 29.700 -0.058 0.000 0.750 113 E HN 0.299 nan 8.360 nan 0.000 0.458 114 R N -0.005 120.451 120.500 -0.074 0.000 2.115 114 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 114 R C 2.410 178.667 176.300 -0.071 0.000 1.111 114 R CA 1.051 57.109 56.100 -0.069 0.000 0.976 114 R CB -0.133 30.128 30.300 -0.065 0.000 0.870 114 R HN 0.260 nan 8.270 nan 0.000 0.445 115 I N 0.468 120.991 120.570 -0.078 0.000 2.202 115 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 115 I C 1.989 178.068 176.117 -0.064 0.000 1.091 115 I CA 1.326 62.582 61.300 -0.073 0.000 1.368 115 I CB -0.315 37.632 38.000 -0.089 0.000 1.058 115 I HN 0.130 nan 8.210 nan 0.000 0.410 116 E N 1.120 121.285 120.200 -0.059 0.000 2.086 116 E HA -0.280 4.069 4.350 -0.001 0.000 0.200 116 E C 2.285 178.841 176.600 -0.073 0.000 1.012 116 E CA 1.701 58.071 56.400 -0.050 0.000 0.812 116 E CB -0.250 29.428 29.700 -0.037 0.000 0.743 116 E HN 0.530 nan 8.360 nan 0.000 0.453 117 A N 0.580 123.350 122.820 -0.083 0.000 2.024 117 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 117 A C 2.076 179.564 177.584 -0.159 0.000 1.164 117 A CA 0.978 52.949 52.037 -0.109 0.000 0.643 117 A CB -0.569 18.377 19.000 -0.091 0.000 0.806 117 A HN 0.194 nan 8.150 nan 0.000 0.451 118 L N -0.646 120.498 121.223 -0.133 0.000 2.191 118 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 118 L C 1.756 178.487 176.870 -0.232 0.000 1.103 118 L CA 0.238 54.985 54.840 -0.154 0.000 0.769 118 L CB -0.856 41.164 42.059 -0.066 0.000 0.908 118 L HN 0.434 nan 8.230 nan 0.000 0.438 119 A N 0.121 122.841 122.820 -0.167 0.000 2.531 119 A HA 0.200 4.519 4.320 -0.001 0.000 0.236 119 A C -0.482 176.936 177.584 -0.278 0.000 1.062 119 A CA 0.042 52.011 52.037 -0.115 0.000 0.760 119 A CB -0.214 18.760 19.000 -0.044 0.000 0.995 119 A HN 0.089 nan 8.150 nan 0.000 0.501 120 F N 1.034 120.983 119.950 -0.002 0.000 2.397 120 F HA 0.594 5.120 4.527 -0.001 0.000 0.331 120 F C 1.092 176.891 175.800 -0.001 0.000 1.090 120 F CA 0.828 58.828 58.000 -0.001 0.000 1.065 120 F CB 1.485 40.485 39.000 -0.000 0.000 1.184 120 F HN 1.188 nan 8.300 nan 0.000 0.499 121 G N 1.605 110.501 108.800 0.160 0.000 2.746 121 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.685 121 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.685 121 G C 0.058 174.982 174.900 0.039 0.000 1.350 121 G CA -0.311 44.843 45.100 0.090 0.000 0.837 121 G HN 0.799 nan 8.290 nan 0.000 0.564 122 T N -1.695 112.875 114.554 0.027 0.000 3.138 122 T HA 0.185 4.534 4.350 -0.001 0.000 0.245 122 T C 2.330 177.036 174.700 0.010 0.000 0.982 122 T CA 1.643 63.749 62.100 0.010 0.000 1.134 122 T CB -0.180 68.690 68.868 0.005 0.000 1.032 122 T HN 0.710 nan 8.240 nan 0.000 0.442 123 T N 1.936 116.498 114.554 0.012 0.000 2.851 123 T HA 0.303 4.652 4.350 -0.001 0.000 0.262 123 T C 0.602 175.310 174.700 0.012 0.000 1.043 123 T CA 0.723 62.828 62.100 0.009 0.000 1.140 123 T CB -0.231 68.642 68.868 0.008 0.000 0.872 123 T HN 0.309 nan 8.240 nan 0.000 0.446 124 I N 1.789 122.371 120.570 0.020 0.000 2.411 124 I HA 0.330 4.499 4.170 -0.001 0.000 0.284 124 I C -0.476 175.664 176.117 0.038 0.000 1.012 124 I CA -0.580 60.735 61.300 0.025 0.000 1.119 124 I CB 1.583 39.597 38.000 0.024 0.000 1.261 124 I HN -0.004 nan 8.210 nan 0.000 0.448 125 Q N 5.568 125.390 119.800 0.036 0.000 2.312 125 Q HA 0.532 4.871 4.340 -0.001 0.000 0.263 125 Q C -0.999 175.037 176.000 0.059 0.000 0.995 125 Q CA -0.817 55.015 55.803 0.048 0.000 0.853 125 Q CB 2.877 31.630 28.738 0.026 0.000 1.300 125 Q HN 0.544 nan 8.270 nan 0.000 0.448 126 N N 2.062 120.818 118.700 0.093 0.000 2.277 126 N HA 0.501 5.241 4.740 -0.001 0.000 0.286 126 N C -1.258 174.329 175.510 0.128 0.000 1.140 126 N CA -0.436 52.670 53.050 0.094 0.000 0.799 126 N CB 2.059 40.598 38.487 0.087 0.000 1.596 126 N HN 0.437 nan 8.380 nan 0.000 0.473 127 I N 1.958 122.582 120.570 0.091 0.000 2.354 127 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 127 I C 0.216 176.389 176.117 0.094 0.000 0.989 127 I CA -0.632 60.726 61.300 0.097 0.000 1.188 127 I CB 1.244 39.271 38.000 0.045 0.000 1.342 127 I HN 0.195 nan 8.210 nan 0.000 0.457 128 R N 5.170 125.745 120.500 0.124 0.000 2.438 128 R HA 0.217 4.556 4.340 -0.001 0.000 0.287 128 R C 0.959 177.294 176.300 0.058 0.000 1.077 128 R CA -0.511 55.637 56.100 0.079 0.000 1.034 128 R CB 0.643 30.989 30.300 0.077 0.000 0.993 128 R HN 0.540 nan 8.270 nan 0.000 0.459 129 I N 1.561 122.154 120.570 0.040 0.000 2.286 129 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 129 I C 2.111 178.246 176.117 0.032 0.000 1.115 129 I CA 1.743 63.061 61.300 0.030 0.000 1.392 129 I CB -1.234 36.781 38.000 0.024 0.000 1.065 129 I HN 0.731 nan 8.210 nan 0.000 0.418 130 S N 0.186 115.907 115.700 0.034 0.000 2.423 130 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 130 S C 1.553 176.177 174.600 0.040 0.000 1.014 130 S CA 1.086 59.306 58.200 0.033 0.000 0.965 130 S CB -0.346 62.871 63.200 0.029 0.000 0.785 130 S HN 0.371 nan 8.310 nan 0.000 0.495 131 D N 1.436 121.869 120.400 0.054 0.000 2.123 131 D HA 0.036 4.675 4.640 -0.001 0.000 0.200 131 D C 1.878 178.199 176.300 0.035 0.000 0.976 131 D CA 0.609 54.643 54.000 0.057 0.000 0.831 131 D CB -0.528 40.327 40.800 0.092 0.000 0.974 131 D HN 0.320 nan 8.370 nan 0.000 0.469 132 L N 1.562 122.801 121.223 0.027 0.000 2.012 132 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 132 L C 1.898 178.777 176.870 0.016 0.000 1.073 132 L CA 1.815 56.660 54.840 0.008 0.000 0.748 132 L CB -0.416 41.639 42.059 -0.005 0.000 0.891 132 L HN -0.130 nan 8.230 nan 0.000 0.431 133 K N -0.532 119.884 120.400 0.028 0.000 2.152 133 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 133 K C 1.873 178.498 176.600 0.042 0.000 1.048 133 K CA 1.918 58.231 56.287 0.042 0.000 0.933 133 K CB -0.156 32.368 32.500 0.040 0.000 0.721 133 K HN 0.516 nan 8.250 nan 0.000 0.447 134 E N 0.572 120.792 120.200 0.033 0.000 2.299 134 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 134 E C 0.109 176.726 176.600 0.027 0.000 0.998 134 E CA -0.214 56.204 56.400 0.029 0.000 0.851 134 E CB 0.123 29.840 29.700 0.028 0.000 0.795 134 E HN 0.081 nan 8.360 nan 0.000 0.492 135 L N 2.370 123.607 121.223 0.023 0.000 2.540 135 L HA -0.033 4.306 4.340 -0.001 0.000 0.276 135 L C -0.100 176.789 176.870 0.031 0.000 1.212 135 L CA 0.650 55.499 54.840 0.016 0.000 0.893 135 L CB 0.471 42.529 42.059 -0.001 0.000 1.138 135 L HN -0.122 nan 8.230 nan 0.000 0.491 136 E N 4.767 124.985 120.200 0.030 0.000 2.249 136 E HA 0.490 4.839 4.350 -0.001 0.000 0.280 136 E C -0.543 176.091 176.600 0.056 0.000 1.016 136 E CA -0.260 56.169 56.400 0.050 0.000 0.830 136 E CB 1.066 30.797 29.700 0.051 0.000 1.081 136 E HN 0.579 nan 8.360 nan 0.000 0.395 137 I N -0.069 120.558 120.570 0.094 0.000 2.846 137 I HA 0.683 4.852 4.170 -0.001 0.000 0.307 137 I C -2.555 173.690 176.117 0.213 0.000 1.053 137 I CA -3.035 58.329 61.300 0.107 0.000 1.050 137 I CB 2.228 40.280 38.000 0.087 0.000 1.239 137 I HN 0.285 nan 8.210 nan 0.000 0.439 138 P HA 0.252 nan 4.420 nan 0.000 0.275 138 P C -1.364 176.395 177.300 0.765 0.000 1.227 138 P CA 0.309 63.687 63.100 0.464 0.000 0.781 138 P CB 0.764 32.670 31.700 0.343 0.000 0.906 139 F N 1.242 121.576 119.950 0.640 0.000 2.619 139 F HA 0.567 5.093 4.527 -0.001 0.000 0.308 139 F C -1.244 174.650 175.800 0.156 0.000 1.097 139 F CA -0.289 57.998 58.000 0.478 0.000 0.953 139 F CB 2.341 41.502 39.000 0.267 0.000 1.287 139 F HN 0.295 nan 8.300 nan 0.000 0.446 140 T N 1.720 115.641 114.554 -1.054 0.000 2.893 140 T HA 0.385 4.734 4.350 -0.001 0.000 0.293 140 T C 0.273 174.024 174.700 -1.582 0.000 1.027 140 T CA 0.090 61.444 62.100 -1.243 0.000 0.988 140 T CB 1.395 69.447 68.868 -1.361 0.000 1.043 140 T HN 0.762 nan 8.240 nan 0.000 0.461 141 S N 3.170 118.310 115.700 -0.932 0.000 2.593 141 S HA 0.117 4.587 4.470 -0.001 0.000 0.217 141 S C 0.752 175.089 174.600 -0.438 0.000 0.966 141 S CA -0.322 57.537 58.200 -0.568 0.000 0.914 141 S CB -0.269 62.873 63.200 -0.097 0.000 0.776 141 S HN 0.655 nan 8.310 nan 0.000 0.523 142 N N 2.696 121.092 118.700 -0.506 0.000 2.406 142 N HA 0.102 4.841 4.740 -0.001 0.000 0.265 142 N C 0.746 175.996 175.510 -0.433 0.000 1.203 142 N CA -0.026 52.789 53.050 -0.391 0.000 0.945 142 N CB 0.602 38.868 38.487 -0.368 0.000 1.165 142 N HN 0.166 nan 8.380 nan 0.000 0.485 143 K N 2.640 122.856 120.400 -0.306 0.000 2.097 143 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 143 K C 1.434 177.933 176.600 -0.168 0.000 1.049 143 K CA 0.691 56.811 56.287 -0.278 0.000 0.933 143 K CB -0.234 32.195 32.500 -0.118 0.000 0.717 143 K HN 0.632 nan 8.250 nan 0.000 0.442 144 N N 1.407 120.050 118.700 -0.096 0.000 2.084 144 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 144 N C 1.799 177.259 175.510 -0.083 0.000 1.030 144 N CA 1.376 54.412 53.050 -0.024 0.000 0.849 144 N CB 0.147 38.609 38.487 -0.042 0.000 1.012 144 N HN 0.175 nan 8.380 nan 0.000 0.423 145 E N 0.947 121.026 120.200 -0.201 0.000 2.072 145 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 145 E C 2.105 178.516 176.600 -0.315 0.000 0.985 145 E CA 1.369 57.624 56.400 -0.242 0.000 0.801 145 E CB -0.149 29.347 29.700 -0.340 0.000 0.750 145 E HN 0.413 nan 8.360 nan 0.000 0.452 146 Q N -0.797 118.654 119.800 -0.582 0.000 2.077 146 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 146 Q C 2.141 178.017 176.000 -0.207 0.000 0.989 146 Q CA 2.034 57.366 55.803 -0.785 0.000 0.853 146 Q CB -0.358 27.749 28.738 -1.051 0.000 0.907 146 Q HN 0.591 nan 8.270 nan 0.000 0.418 147 H N -0.373 118.650 119.070 -0.079 0.000 2.389 147 H HA -0.035 4.520 4.556 -0.001 0.000 0.299 147 H C 2.083 177.442 175.328 0.052 0.000 1.081 147 H CA 0.887 56.951 56.048 0.027 0.000 1.345 147 H CB 0.020 29.781 29.762 -0.001 0.000 1.393 147 H HN 0.331 nan 8.280 nan 0.000 0.520 148 A N 0.898 123.791 122.820 0.121 0.000 1.883 148 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 148 A C 2.324 179.967 177.584 0.099 0.000 1.186 148 A CA 1.563 53.650 52.037 0.083 0.000 0.624 148 A CB -0.681 18.336 19.000 0.029 0.000 0.822 148 A HN 0.355 nan 8.150 nan 0.000 0.444 149 I N -0.555 120.082 120.570 0.112 0.000 2.252 149 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 149 I C 2.953 179.182 176.117 0.186 0.000 1.102 149 I CA 0.976 62.353 61.300 0.129 0.000 1.385 149 I CB -0.309 37.790 38.000 0.165 0.000 1.064 149 I HN 0.372 nan 8.210 nan 0.000 0.414 150 A N 0.908 123.926 122.820 0.331 0.000 1.898 150 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 150 A C 2.033 179.797 177.584 0.299 0.000 1.181 150 A CA 1.690 53.982 52.037 0.426 0.000 0.620 150 A CB -0.602 18.706 19.000 0.514 0.000 0.819 150 A HN 0.376 nan 8.150 nan 0.000 0.442 151 N N 0.038 118.877 118.700 0.231 0.000 2.104 151 N HA -0.113 4.626 4.740 -0.001 0.000 0.190 151 N C 1.737 177.330 175.510 0.137 0.000 1.024 151 N CA 1.997 55.149 53.050 0.169 0.000 0.853 151 N CB -0.948 37.617 38.487 0.129 0.000 1.008 151 N HN 0.488 nan 8.380 nan 0.000 0.424 152 T N 1.253 115.880 114.554 0.122 0.000 2.720 152 T HA -0.032 4.317 4.350 -0.001 0.000 0.268 152 T C 1.980 176.812 174.700 0.219 0.000 1.037 152 T CA 0.840 63.026 62.100 0.144 0.000 1.144 152 T CB -0.125 68.802 68.868 0.099 0.000 0.864 152 T HN 0.160 nan 8.240 nan 0.000 0.444 153 L N 0.227 121.475 121.223 0.041 0.000 2.416 153 L HA 0.125 4.465 4.340 -0.001 0.000 0.216 153 L C 2.612 179.539 176.870 0.094 0.000 1.098 153 L CA 0.342 55.093 54.840 -0.147 0.000 0.840 153 L CB -0.093 41.389 42.059 -0.960 0.000 0.981 153 L HN 0.190 nan 8.230 nan 0.000 0.462 154 S N -0.053 115.793 115.700 0.243 0.000 2.387 154 S HA -0.130 4.340 4.470 -0.001 0.000 0.226 154 S C 2.048 176.753 174.600 0.175 0.000 1.026 154 S CA 1.330 59.704 58.200 0.290 0.000 0.972 154 S CB -0.120 63.240 63.200 0.267 0.000 0.814 154 S HN 0.378 nan 8.310 nan 0.000 0.477 155 V N -0.448 119.527 119.914 0.102 0.000 2.407 155 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 155 V C 1.833 177.849 176.094 -0.130 0.000 1.055 155 V CA 1.528 63.799 62.300 -0.049 0.000 1.049 155 V CB -1.382 30.348 31.823 -0.156 0.000 0.662 155 V HN 0.322 nan 8.190 nan 0.000 0.455 156 F N 1.550 121.530 119.950 0.050 0.000 2.075 156 F HA -0.083 4.444 4.527 -0.001 0.000 0.297 156 F C 2.443 178.287 175.800 0.072 0.000 1.113 156 F CA 2.288 60.318 58.000 0.050 0.000 1.218 156 F CB -0.850 38.170 39.000 0.032 0.000 0.984 156 F HN 0.154 nan 8.300 nan 0.000 0.472 157 D N -0.019 120.554 120.400 0.287 0.000 2.149 157 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 157 D C 2.174 178.554 176.300 0.134 0.000 0.990 157 D CA 1.157 55.292 54.000 0.224 0.000 0.839 157 D CB -0.297 40.681 40.800 0.296 0.000 0.948 157 D HN 0.242 nan 8.370 nan 0.000 0.460 158 E N 0.224 120.485 120.200 0.102 0.000 2.072 158 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 158 E C 2.146 178.759 176.600 0.022 0.000 0.982 158 E CA 0.458 56.889 56.400 0.052 0.000 0.803 158 E CB -0.120 29.602 29.700 0.038 0.000 0.755 158 E HN 0.083 nan 8.360 nan 0.000 0.453 159 R N 1.217 121.721 120.500 0.006 0.000 2.073 159 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 159 R C 2.415 178.721 176.300 0.009 0.000 1.134 159 R CA 1.052 57.143 56.100 -0.014 0.000 0.952 159 R CB -0.832 29.436 30.300 -0.054 0.000 0.850 159 R HN 0.149 nan 8.270 nan 0.000 0.433 160 L N 0.174 121.430 121.223 0.054 0.000 2.079 160 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 160 L C 2.556 179.444 176.870 0.030 0.000 1.081 160 L CA 2.015 56.891 54.840 0.060 0.000 0.752 160 L CB -0.510 41.610 42.059 0.102 0.000 0.896 160 L HN 0.408 nan 8.230 nan 0.000 0.433 161 E N 0.094 120.313 120.200 0.031 0.000 2.047 161 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 161 E C 1.995 178.586 176.600 -0.014 0.000 0.987 161 E CA 1.043 57.453 56.400 0.016 0.000 0.799 161 E CB 0.138 29.853 29.700 0.024 0.000 0.752 161 E HN 0.420 nan 8.360 nan 0.000 0.449 162 N N 0.614 119.297 118.700 -0.028 0.000 2.142 162 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 162 N C 2.090 177.521 175.510 -0.130 0.000 1.023 162 N CA 0.920 53.931 53.050 -0.065 0.000 0.852 162 N CB -0.263 38.190 38.487 -0.058 0.000 0.998 162 N HN 0.220 nan 8.380 nan 0.000 0.424 163 L N 1.032 122.176 121.223 -0.132 0.000 2.043 163 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 163 L C 2.483 179.254 176.870 -0.165 0.000 1.075 163 L CA 1.414 56.129 54.840 -0.208 0.000 0.752 163 L CB -0.528 41.470 42.059 -0.102 0.000 0.891 163 L HN 0.127 nan 8.230 nan 0.000 0.432 164 A N -0.965 121.812 122.820 -0.071 0.000 1.902 164 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 164 A C 2.542 180.098 177.584 -0.046 0.000 1.181 164 A CA 2.075 54.091 52.037 -0.035 0.000 0.623 164 A CB -0.722 18.277 19.000 -0.002 0.000 0.818 164 A HN 0.428 nan 8.150 nan 0.000 0.443 165 S N -0.486 115.179 115.700 -0.060 0.000 2.368 165 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 165 S C 1.967 176.519 174.600 -0.080 0.000 1.029 165 S CA 1.383 59.551 58.200 -0.053 0.000 0.988 165 S CB -0.494 62.680 63.200 -0.044 0.000 0.838 165 S HN 0.479 nan 8.310 nan 0.000 0.462 166 L N 0.667 121.791 121.223 -0.166 0.000 2.046 166 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 166 L C 2.457 179.269 176.870 -0.098 0.000 1.077 166 L CA 1.263 55.967 54.840 -0.227 0.000 0.747 166 L CB -0.496 41.164 42.059 -0.666 0.000 0.896 166 L HN 0.369 nan 8.230 nan 0.000 0.432 167 I N -0.371 120.149 120.570 -0.084 0.000 2.142 167 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 167 I C 2.685 178.827 176.117 0.042 0.000 1.078 167 I CA 1.509 62.843 61.300 0.057 0.000 1.343 167 I CB -0.321 37.711 38.000 0.053 0.000 1.046 167 I HN 0.329 nan 8.210 nan 0.000 0.405 168 E N 1.421 121.627 120.200 0.009 0.000 2.058 168 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 168 E C 2.344 178.946 176.600 0.003 0.000 0.997 168 E CA 1.531 57.935 56.400 0.006 0.000 0.801 168 E CB -0.063 29.636 29.700 -0.001 0.000 0.746 168 E HN 0.470 nan 8.360 nan 0.000 0.450 169 I N 1.333 121.903 120.570 0.000 0.000 2.163 169 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 169 I C 2.247 178.365 176.117 0.001 0.000 1.085 169 I CA 1.106 62.406 61.300 0.000 0.000 1.347 169 I CB -0.385 37.618 38.000 0.004 0.000 1.044 169 I HN 0.173 nan 8.210 nan 0.000 0.408 170 N N 0.279 119.000 118.700 0.035 0.000 2.376 170 N HA -0.069 4.671 4.740 -0.001 0.000 0.177 170 N C 1.920 177.435 175.510 0.008 0.000 1.024 170 N CA 0.505 53.578 53.050 0.038 0.000 0.893 170 N CB -0.012 38.554 38.487 0.131 0.000 0.980 170 N HN 0.311 nan 8.380 nan 0.000 0.439 171 R N 1.733 122.245 120.500 0.021 0.000 2.080 171 R HA -0.053 4.286 4.340 -0.001 0.000 0.236 171 R C 1.958 178.248 176.300 -0.017 0.000 1.137 171 R CA 1.476 57.581 56.100 0.010 0.000 0.943 171 R CB 0.136 30.447 30.300 0.019 0.000 0.846 171 R HN 0.157 nan 8.270 nan 0.000 0.431 172 K N -0.015 120.369 120.400 -0.028 0.000 2.097 172 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 172 K C 2.050 178.592 176.600 -0.097 0.000 1.049 172 K CA 1.093 57.353 56.287 -0.044 0.000 0.933 172 K CB -0.224 32.255 32.500 -0.033 0.000 0.717 172 K HN 0.107 nan 8.250 nan 0.000 0.442 173 L N 1.572 122.700 121.223 -0.157 0.000 2.072 173 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 173 L C 2.476 179.070 176.870 -0.460 0.000 1.079 173 L CA 1.462 56.081 54.840 -0.368 0.000 0.752 173 L CB -0.356 41.484 42.059 -0.365 0.000 0.906 173 L HN 0.062 nan 8.230 nan 0.000 0.436 174 R N -0.040 120.329 120.500 -0.217 0.000 2.083 174 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 174 R C 1.819 178.106 176.300 -0.021 0.000 1.137 174 R CA 2.078 58.130 56.100 -0.081 0.000 0.951 174 R CB -0.690 29.602 30.300 -0.013 0.000 0.851 174 R HN 0.421 nan 8.270 nan 0.000 0.434 175 D N 0.189 120.580 120.400 -0.014 0.000 2.117 175 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 175 D C 1.782 178.119 176.300 0.061 0.000 0.987 175 D CA 1.325 55.352 54.000 0.045 0.000 0.829 175 D CB -0.206 40.611 40.800 0.027 0.000 0.961 175 D HN 0.489 nan 8.370 nan 0.000 0.460 176 E N -0.552 119.644 120.200 -0.006 0.000 2.051 176 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 176 E C 1.846 178.445 176.600 -0.001 0.000 0.991 176 E CA 0.838 57.248 56.400 0.017 0.000 0.799 176 E CB -0.114 29.570 29.700 -0.027 0.000 0.748 176 E HN 0.195 nan 8.360 nan 0.000 0.449 177 Y N 0.493 120.705 120.300 -0.148 0.000 2.128 177 Y HA -0.157 4.392 4.550 -0.002 0.000 0.284 177 Y C 2.482 178.070 175.900 -0.519 0.000 1.154 177 Y CA 0.948 58.854 58.100 -0.323 0.000 1.149 177 Y CB -1.307 37.080 38.460 -0.121 0.000 0.976 177 Y HN 0.223 nan 8.280 nan 0.000 0.505 178 A N -0.554 122.191 122.820 -0.124 0.000 1.902 178 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 178 A C 2.118 179.480 177.584 -0.369 0.000 1.181 178 A CA 2.067 53.964 52.037 -0.233 0.000 0.623 178 A CB -1.108 17.945 19.000 0.089 0.000 0.818 178 A HN 0.570 nan 8.150 nan 0.000 0.443 179 H N 0.050 119.001 119.070 -0.199 0.000 2.357 179 H HA 0.003 4.558 4.556 -0.001 0.000 0.301 179 H C 1.869 177.023 175.328 -0.289 0.000 1.082 179 H CA 2.131 58.115 56.048 -0.107 0.000 1.342 179 H CB -0.137 29.675 29.762 0.083 0.000 1.389 179 H HN 0.426 nan 8.280 nan 0.000 0.511 180 K N -0.392 119.589 120.400 -0.699 0.000 2.097 180 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 180 K C 2.139 178.190 176.600 -0.916 0.000 1.050 180 K CA 1.046 56.786 56.287 -0.912 0.000 0.938 180 K CB -0.181 31.620 32.500 -1.166 0.000 0.718 180 K HN 0.202 nan 8.250 nan 0.000 0.442 181 L N 0.514 121.117 121.223 -1.034 0.000 1.961 181 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 181 L C 1.847 178.354 176.870 -0.604 0.000 1.072 181 L CA 1.839 56.240 54.840 -0.731 0.000 0.749 181 L CB -0.565 40.941 42.059 -0.922 0.000 0.889 181 L HN -0.002 nan 8.230 nan 0.000 0.432 182 F N -0.402 119.296 119.950 -0.420 0.000 2.502 182 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 182 F C 2.609 178.300 175.800 -0.183 0.000 1.111 182 F CA 0.887 58.682 58.000 -0.342 0.000 1.445 182 F CB -1.080 37.538 39.000 -0.637 0.000 1.081 182 F HN 0.369 nan 8.300 nan 0.000 0.558 183 S N -0.511 115.123 115.700 -0.110 0.000 2.535 183 S HA 0.146 4.616 4.470 -0.001 0.000 0.214 183 S C 0.802 175.359 174.600 -0.071 0.000 0.980 183 S CA -0.105 58.061 58.200 -0.057 0.000 0.907 183 S CB -0.528 62.585 63.200 -0.145 0.000 0.790 183 S HN 0.291 nan 8.310 nan 0.000 0.510 184 L N 1.351 122.511 121.223 -0.105 0.000 3.548 184 L HA -0.168 4.172 4.340 -0.001 0.000 0.443 184 L C -0.207 176.656 176.870 -0.012 0.000 1.286 184 L CA 0.324 55.147 54.840 -0.029 0.000 0.863 184 L CB -2.438 39.633 42.059 0.020 0.000 1.734 184 L HN 0.398 nan 8.230 nan 0.000 0.873 185 D N 0.623 120.986 120.400 -0.062 0.000 2.472 185 D HA 0.025 4.665 4.640 -0.001 0.000 0.248 185 D C 1.405 177.770 176.300 0.108 0.000 1.174 185 D CA 0.443 54.442 54.000 -0.002 0.000 0.883 185 D CB 0.740 41.510 40.800 -0.052 0.000 1.149 185 D HN 0.357 nan 8.370 nan 0.000 0.488 186 E N 3.039 123.285 120.200 0.077 0.000 2.033 186 E HA -0.297 4.053 4.350 -0.001 0.000 0.199 186 E C 1.997 178.659 176.600 0.103 0.000 1.011 186 E CA 1.372 57.819 56.400 0.079 0.000 0.815 186 E CB -0.234 29.497 29.700 0.052 0.000 0.755 186 E HN 0.671 nan 8.360 nan 0.000 0.451 187 A N 1.012 123.897 122.820 0.108 0.000 1.940 187 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 187 A C 1.985 179.676 177.584 0.177 0.000 1.176 187 A CA 1.381 53.487 52.037 0.114 0.000 0.631 187 A CB -0.728 18.331 19.000 0.097 0.000 0.814 187 A HN 0.348 nan 8.150 nan 0.000 0.446 188 F N 0.389 120.384 119.950 0.075 0.000 2.128 188 F HA -0.035 4.491 4.527 -0.001 0.000 0.295 188 F C 1.882 177.803 175.800 0.203 0.000 1.100 188 F CA 1.520 59.615 58.000 0.158 0.000 1.260 188 F CB -0.199 38.847 39.000 0.078 0.000 1.009 188 F HN 0.123 nan 8.300 nan 0.000 0.476 189 L N -0.651 120.710 121.223 0.229 0.000 2.079 189 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 189 L C 2.713 179.591 176.870 0.013 0.000 1.081 189 L CA 1.410 56.300 54.840 0.084 0.000 0.752 189 L CB -1.082 41.036 42.059 0.099 0.000 0.896 189 L HN 0.236 nan 8.230 nan 0.000 0.433 190 S N -0.703 115.015 115.700 0.030 0.000 2.348 190 S HA -0.279 4.191 4.470 -0.001 0.000 0.221 190 S C 2.061 176.620 174.600 -0.069 0.000 1.033 190 S CA 1.644 59.838 58.200 -0.011 0.000 1.010 190 S CB -0.231 62.974 63.200 0.010 0.000 0.891 190 S HN 0.621 nan 8.310 nan 0.000 0.442 191 H N -1.513 117.443 119.070 -0.190 0.000 2.389 191 H HA -0.035 4.520 4.556 -0.002 0.000 0.299 191 H C 1.184 176.194 175.328 -0.531 0.000 1.081 191 H CA 1.972 57.800 56.048 -0.367 0.000 1.345 191 H CB -0.178 29.327 29.762 -0.429 0.000 1.393 191 H HN 0.523 nan 8.280 nan 0.000 0.520 192 W N 1.227 122.331 121.300 -0.326 0.000 3.353 192 W HA 0.249 4.910 4.660 0.001 0.000 0.304 192 W C 0.047 176.383 176.519 -0.305 0.000 1.273 192 W CA -0.200 56.901 57.345 -0.406 0.000 1.773 192 W CB 0.539 29.595 29.460 -0.673 0.000 1.095 192 W HN -0.014 nan 8.180 nan 0.000 0.676 193 K N 0.415 120.755 120.400 -0.101 0.000 3.096 193 K HA -0.229 4.091 4.320 -0.001 0.000 0.266 193 K C -0.118 176.447 176.600 -0.059 0.000 1.043 193 K CA 0.664 56.898 56.287 -0.087 0.000 0.758 193 K CB -2.172 30.263 32.500 -0.108 0.000 1.260 193 K HN 0.351 nan 8.250 nan 0.000 0.481 194 L N 0.187 121.383 121.223 -0.044 0.000 3.094 194 L HA 0.110 4.449 4.340 -0.001 0.000 0.254 194 L C 1.151 178.009 176.870 -0.020 0.000 1.298 194 L CA -0.338 54.477 54.840 -0.041 0.000 1.050 194 L CB 0.312 42.346 42.059 -0.041 0.000 1.420 194 L HN 0.085 nan 8.230 nan 0.000 0.548 195 E N 1.179 121.366 120.200 -0.022 0.000 2.204 195 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 195 E C 2.330 178.924 176.600 -0.009 0.000 0.989 195 E CA 1.134 57.529 56.400 -0.008 0.000 0.824 195 E CB -0.007 29.686 29.700 -0.012 0.000 0.756 195 E HN 0.536 nan 8.360 nan 0.000 0.477 196 A N 0.991 123.797 122.820 -0.023 0.000 1.978 196 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 196 A C 2.091 179.663 177.584 -0.019 0.000 1.170 196 A CA 1.038 53.060 52.037 -0.025 0.000 0.636 196 A CB -0.652 18.323 19.000 -0.043 0.000 0.810 196 A HN 0.217 nan 8.150 nan 0.000 0.448 197 L N -1.234 119.976 121.223 -0.022 0.000 2.131 197 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 197 L C 2.774 179.659 176.870 0.024 0.000 1.092 197 L CA 1.603 56.438 54.840 -0.009 0.000 0.759 197 L CB -0.509 41.547 42.059 -0.006 0.000 0.903 197 L HN 0.463 nan 8.230 nan 0.000 0.435 198 Q N 0.441 120.257 119.800 0.026 0.000 2.096 198 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 198 Q C 2.260 178.286 176.000 0.044 0.000 0.982 198 Q CA 2.455 58.280 55.803 0.037 0.000 0.850 198 Q CB -0.029 28.727 28.738 0.030 0.000 0.901 198 Q HN 0.584 nan 8.270 nan 0.000 0.422 199 S N -1.251 114.471 115.700 0.037 0.000 2.441 199 S HA 0.110 4.579 4.470 -0.001 0.000 0.224 199 S C 0.741 175.380 174.600 0.066 0.000 1.043 199 S CA -0.102 58.124 58.200 0.044 0.000 0.948 199 S CB 0.034 63.252 63.200 0.029 0.000 0.810 199 S HN 0.295 nan 8.310 nan 0.000 0.504 203 E N 1.096 121.487 120.200 0.318 0.000 2.283 203 E HA 0.488 4.837 4.350 -0.001 0.000 0.278 203 E C -0.298 176.433 176.600 0.219 0.000 1.027 203 E CA -0.538 56.001 56.400 0.232 0.000 0.843 203 E CB 2.214 32.025 29.700 0.185 0.000 1.062 203 E HN 0.425 nan 8.360 nan 0.000 0.401 204 I N 0.684 121.333 120.570 0.132 0.000 2.934 204 I HA 0.205 4.374 4.170 -0.001 0.000 0.306 204 I C -0.020 176.129 176.117 0.054 0.000 1.110 204 I CA -0.604 60.700 61.300 0.007 0.000 1.019 204 I CB 2.177 39.981 38.000 -0.327 0.000 1.227 204 I HN 0.481 nan 8.210 nan 0.000 0.434 205 T N 3.030 117.601 114.554 0.029 0.000 2.910 205 T HA 0.315 4.664 4.350 -0.001 0.000 0.293 205 T C 1.238 176.000 174.700 0.104 0.000 1.015 205 T CA -0.581 61.558 62.100 0.066 0.000 1.094 205 T CB 1.105 70.004 68.868 0.052 0.000 0.968 205 T HN 0.543 nan 8.240 nan 0.000 0.521 206 L N 2.172 123.510 121.223 0.190 0.000 2.127 206 L HA 0.030 4.369 4.340 -0.001 0.000 0.211 206 L C 2.861 179.961 176.870 0.384 0.000 1.089 206 L CA 1.549 56.590 54.840 0.335 0.000 0.757 206 L CB -0.879 41.449 42.059 0.449 0.000 0.899 206 L HN 1.010 nan 8.230 nan 0.000 0.434 207 G N -0.820 108.195 108.800 0.358 0.000 2.598 207 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.215 207 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.215 207 G C 1.357 176.344 174.900 0.144 0.000 1.131 207 G CA 0.151 45.476 45.100 0.375 0.000 0.785 207 G HN 0.422 nan 8.290 nan 0.000 0.539 208 E N -0.447 119.783 120.200 0.051 0.000 2.371 208 E HA 0.071 4.420 4.350 -0.001 0.000 0.194 208 E C 2.127 178.649 176.600 -0.130 0.000 1.012 208 E CA 0.619 56.991 56.400 -0.047 0.000 0.860 208 E CB 0.067 29.711 29.700 -0.094 0.000 0.811 208 E HN 0.773 nan 8.360 nan 0.000 0.502 209 I N -4.081 116.381 120.570 -0.179 0.000 4.592 209 I HA 0.264 4.434 4.170 -0.001 0.000 0.329 209 I C -0.029 175.690 176.117 -0.662 0.000 1.309 209 I CA -0.283 60.765 61.300 -0.420 0.000 1.243 209 I CB 0.583 38.230 38.000 -0.587 0.000 1.241 209 I HN -0.226 nan 8.210 nan 0.000 0.434 210 F N 1.882 121.679 119.950 -0.255 0.000 2.561 210 F HA 0.546 5.072 4.527 -0.001 0.000 0.321 210 F C 0.051 175.577 175.800 -0.457 0.000 1.065 210 F CA -0.808 56.955 58.000 -0.396 0.000 0.934 210 F CB 1.220 39.866 39.000 -0.589 0.000 1.215 210 F HN -0.140 nan 8.300 nan 0.000 0.471 211 N N 1.243 119.807 118.700 -0.226 0.000 2.466 211 N HA 0.483 5.222 4.740 -0.001 0.000 0.294 211 N C -1.401 173.875 175.510 -0.390 0.000 1.129 211 N CA -0.370 52.564 53.050 -0.195 0.000 0.931 211 N CB 1.399 39.845 38.487 -0.070 0.000 1.193 211 N HN 0.303 nan 8.380 nan 0.000 0.500 212 F N 0.380 120.355 119.950 0.042 0.000 2.508 212 F HA 0.447 4.973 4.527 -0.001 0.000 0.325 212 F C 0.429 176.224 175.800 -0.009 0.000 1.090 212 F CA -0.930 57.081 58.000 0.019 0.000 0.945 212 F CB 1.715 40.727 39.000 0.019 0.000 1.156 212 F HN 0.219 nan 8.300 nan 0.000 0.463 213 K N 0.124 120.599 120.400 0.125 0.000 2.427 213 K HA 0.696 5.015 4.320 -0.001 0.000 0.252 213 K C -0.957 175.666 176.600 0.038 0.000 0.931 213 K CA -0.931 55.381 56.287 0.042 0.000 0.793 213 K CB 1.930 34.394 32.500 -0.059 0.000 1.211 213 K HN 0.584 nan 8.250 nan 0.000 0.426 214 S N 1.159 116.877 115.700 0.030 0.000 2.601 214 S HA 0.431 4.900 4.470 -0.001 0.000 0.271 214 S C 0.614 175.204 174.600 -0.017 0.000 1.305 214 S CA -0.541 57.674 58.200 0.025 0.000 1.022 214 S CB 0.950 64.170 63.200 0.033 0.000 0.940 214 S HN 0.785 nan 8.310 nan 0.000 0.525 215 G N 1.227 110.028 108.800 0.000 0.000 2.491 215 G HA2 0.295 4.255 3.960 -0.001 0.000 0.238 215 G HA3 0.295 4.255 3.960 -0.001 0.000 0.238 215 G C 0.536 175.473 174.900 0.061 0.000 1.277 215 G CA -0.645 44.450 45.100 -0.009 0.000 0.851 215 G HN 0.639 nan 8.290 nan 0.000 0.573 216 K N -0.036 120.422 120.400 0.098 0.000 2.128 216 K HA 0.064 4.384 4.320 -0.001 0.000 0.202 216 K C 0.034 176.861 176.600 0.378 0.000 1.050 216 K CA 0.051 56.449 56.287 0.185 0.000 0.966 216 K CB -0.362 32.210 32.500 0.120 0.000 0.759 216 K HN 0.707 nan 8.250 nan 0.000 0.454 217 Y N -0.183 120.333 120.300 0.360 0.000 2.744 217 Y HA -0.167 4.382 4.550 -0.001 0.000 0.023 217 Y C -1.740 174.267 175.900 0.179 0.000 2.040 217 Y CA -0.463 57.794 58.100 0.262 0.000 1.260 217 Y CB -1.108 37.430 38.460 0.131 0.000 1.936 217 Y HN -0.027 nan 8.280 nan 0.000 0.277 218 L N 7.154 127.915 121.223 -0.769 0.000 2.385 218 L HA 0.506 4.845 4.340 -0.001 0.000 0.273 218 L C -0.012 176.280 176.870 -0.964 0.000 0.990 218 L CA -1.254 53.090 54.840 -0.826 0.000 0.821 218 L CB 2.096 43.780 42.059 -0.626 0.000 1.279 218 L HN 0.535 nan 8.230 nan 0.000 0.412 219 K N 0.981 120.983 120.400 -0.663 0.000 2.414 219 K HA 0.079 4.399 4.320 -0.001 0.000 0.272 219 K C 1.073 177.503 176.600 -0.284 0.000 0.993 219 K CA -0.188 55.897 56.287 -0.336 0.000 0.964 219 K CB 0.859 33.282 32.500 -0.129 0.000 0.925 219 K HN 0.538 nan 8.250 nan 0.000 0.487 220 S N 2.235 117.822 115.700 -0.188 0.000 2.400 220 S HA -0.212 4.257 4.470 -0.001 0.000 0.234 220 S C 1.128 175.647 174.600 -0.135 0.000 1.049 220 S CA 1.702 59.805 58.200 -0.161 0.000 1.039 220 S CB -0.231 62.910 63.200 -0.098 0.000 0.856 220 S HN 0.558 nan 8.310 nan 0.000 0.465 221 E N 0.274 120.410 120.200 -0.107 0.000 2.516 221 E HA -0.030 4.320 4.350 -0.001 0.000 0.199 221 E C 1.501 178.042 176.600 -0.098 0.000 1.069 221 E CA 0.486 56.837 56.400 -0.083 0.000 0.876 221 E CB 0.057 29.724 29.700 -0.055 0.000 0.843 221 E HN 0.441 nan 8.360 nan 0.000 0.530 222 E N 0.037 120.148 120.200 -0.149 0.000 2.538 222 E HA 0.147 4.496 4.350 -0.001 0.000 0.207 222 E C -0.197 176.285 176.600 -0.196 0.000 1.002 222 E CA -0.065 56.236 56.400 -0.165 0.000 0.952 222 E CB 0.438 30.013 29.700 -0.208 0.000 1.031 222 E HN -0.050 nan 8.360 nan 0.000 0.476 223 R N -0.247 120.139 120.500 -0.190 0.000 2.832 223 R HA 0.584 4.924 4.340 -0.001 0.000 0.271 223 R C -0.781 175.472 176.300 -0.077 0.000 0.996 223 R CA -0.874 55.120 56.100 -0.176 0.000 0.977 223 R CB 1.466 31.596 30.300 -0.283 0.000 1.168 223 R HN 0.004 nan 8.270 nan 0.000 0.482 224 L N 0.341 121.560 121.223 -0.007 0.000 2.313 224 L HA 0.370 4.709 4.340 -0.001 0.000 0.268 224 L C 1.410 178.342 176.870 0.102 0.000 1.010 224 L CA -0.425 54.438 54.840 0.038 0.000 0.814 224 L CB 1.532 43.623 42.059 0.054 0.000 1.304 224 L HN 0.780 nan 8.230 nan 0.000 0.441 225 E N 0.307 120.558 120.200 0.085 0.000 2.307 225 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 225 E C 0.184 176.900 176.600 0.192 0.000 0.975 225 E CA 0.048 56.530 56.400 0.137 0.000 0.878 225 E CB 0.570 30.305 29.700 0.058 0.000 0.845 225 E HN 0.618 nan 8.360 nan 0.000 0.488 226 E N 0.534 120.728 120.200 -0.011 0.000 2.210 226 E HA 0.526 4.876 4.350 -0.001 0.000 0.266 226 E C -0.774 175.567 176.600 -0.431 0.000 0.883 226 E CA -0.702 55.511 56.400 -0.313 0.000 0.761 226 E CB 1.846 31.424 29.700 -0.205 0.000 1.156 226 E HN 0.224 nan 8.360 nan 0.000 0.412 227 G N 2.927 111.101 108.800 -1.044 0.000 2.682 227 G HA2 0.191 4.151 3.960 -0.001 0.000 0.303 227 G HA3 0.191 4.151 3.960 -0.001 0.000 0.303 227 G C -0.299 174.219 174.900 -0.637 0.000 1.341 227 G CA -0.462 44.313 45.100 -0.541 0.000 0.784 227 G HN 0.458 nan 8.290 nan 0.000 0.497 228 K N -1.343 118.874 120.400 -0.305 0.000 2.244 228 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 228 K C -0.349 176.100 176.600 -0.252 0.000 1.052 228 K CA 0.621 56.643 56.287 -0.441 0.000 0.980 228 K CB 0.135 32.135 32.500 -0.833 0.000 0.838 228 K HN 0.271 nan 8.250 nan 0.000 0.481 229 F N 2.651 122.820 119.950 0.366 0.000 2.375 229 F HA 0.300 4.826 4.527 -0.001 0.000 0.361 229 F C -2.260 173.801 175.800 0.436 0.000 1.117 229 F CA -3.311 54.916 58.000 0.377 0.000 1.037 229 F CB 1.015 40.178 39.000 0.273 0.000 1.192 229 F HN -0.136 nan 8.300 nan 0.000 0.452 230 P HA -0.016 nan 4.420 nan 0.000 0.276 230 P C -1.014 176.336 177.300 0.083 0.000 1.230 230 P CA -0.045 62.994 63.100 -0.102 0.000 0.776 230 P CB 0.643 32.204 31.700 -0.232 0.000 0.888 231 Y N 3.953 124.123 120.300 -0.217 0.000 2.336 231 Y HA 0.333 4.882 4.550 -0.001 0.000 0.335 231 Y C -0.988 174.808 175.900 -0.174 0.000 1.046 231 Y CA -0.157 57.932 58.100 -0.018 0.000 1.198 231 Y CB 0.504 38.901 38.460 -0.105 0.000 1.182 231 Y HN 0.298 nan 8.280 nan 0.000 0.502 232 Y N 4.070 124.224 120.300 -0.243 0.000 2.350 232 Y HA 0.491 5.041 4.550 -0.001 0.000 0.338 232 Y C 0.637 176.339 175.900 -0.331 0.000 0.961 232 Y CA -0.233 57.797 58.100 -0.117 0.000 1.100 232 Y CB 2.479 41.008 38.460 0.115 0.000 1.179 232 Y HN 0.816 nan 8.280 nan 0.000 0.454 233 G N 0.455 109.292 108.800 0.061 0.000 3.155 233 G HA2 0.421 4.381 3.960 -0.001 0.000 0.193 233 G HA3 0.421 4.381 3.960 -0.001 0.000 0.193 233 G C 0.557 175.547 174.900 0.149 0.000 1.215 233 G CA 0.608 45.768 45.100 0.100 0.000 0.917 233 G HN 0.866 nan 8.290 nan 0.000 0.756 234 A N -1.172 121.720 122.820 0.120 0.000 2.399 234 A HA 0.421 4.741 4.320 -0.001 0.000 0.213 234 A C 1.139 178.691 177.584 -0.054 0.000 2.833 234 A CA 0.918 52.976 52.037 0.035 0.000 1.515 234 A CB -0.842 18.184 19.000 0.042 0.000 0.489 234 A HN 1.277 nan 8.150 nan 0.000 0.514 235 G N -0.096 108.710 108.800 0.011 0.000 2.504 235 G HA2 0.490 4.449 3.960 -0.001 0.000 0.288 235 G HA3 0.490 4.449 3.960 -0.001 0.000 0.288 235 G C 0.739 175.670 174.900 0.052 0.000 1.182 235 G CA -0.031 45.064 45.100 -0.008 0.000 0.894 235 G HN 0.310 nan 8.290 nan 0.000 0.521 236 I N -0.326 120.274 120.570 0.051 0.000 2.546 236 I HA 0.025 4.195 4.170 -0.001 0.000 0.255 236 I C 0.397 176.611 176.117 0.161 0.000 1.163 236 I CA 0.681 62.027 61.300 0.076 0.000 1.457 236 I CB -0.130 37.905 38.000 0.059 0.000 1.092 236 I HN 0.197 nan 8.210 nan 0.000 0.434 237 D N 0.856 121.347 120.400 0.152 0.000 2.326 237 D HA 0.182 4.821 4.640 -0.001 0.000 0.251 237 D C -0.363 175.953 176.300 0.026 0.000 1.023 237 D CA -0.528 53.564 54.000 0.154 0.000 0.966 237 D CB 0.589 41.436 40.800 0.078 0.000 1.156 237 D HN 0.051 nan 8.370 nan 0.000 0.494 238 N N -1.007 117.523 118.700 -0.283 0.000 2.412 238 N HA -0.002 4.738 4.740 -0.001 0.000 0.258 238 N C -0.447 174.926 175.510 -0.230 0.000 1.236 238 N CA 0.114 52.816 53.050 -0.581 0.000 0.882 238 N CB -0.174 37.759 38.487 -0.923 0.000 1.066 238 N HN 0.028 nan 8.380 nan 0.000 0.465 239 T N 1.720 116.244 114.554 -0.049 0.000 3.598 239 T HA 0.547 4.897 4.350 -0.001 0.000 0.343 239 T C 0.953 175.590 174.700 -0.106 0.000 1.697 239 T CA 0.090 62.185 62.100 -0.009 0.000 1.247 239 T CB -0.861 68.052 68.868 0.076 0.000 1.210 239 T HN 0.927 nan 8.240 nan 0.000 0.820 240 G N 2.135 110.825 108.800 -0.184 0.000 2.527 240 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.227 240 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.227 240 G C -0.928 173.743 174.900 -0.382 0.000 1.291 240 G CA -0.772 44.248 45.100 -0.132 0.000 0.904 240 G HN 0.478 nan 8.290 nan 0.000 0.577 241 F N -2.016 117.934 119.950 0.000 0.000 2.692 241 F HA 0.798 5.324 4.527 -0.001 0.000 0.320 241 F C 0.325 176.156 175.800 0.052 0.000 1.123 241 F CA -0.545 57.491 58.000 0.061 0.000 0.961 241 F CB 2.073 41.096 39.000 0.039 0.000 1.383 241 F HN 0.601 nan 8.300 nan 0.000 0.483 242 V N 0.246 120.378 119.914 0.364 0.000 3.078 242 V HA 0.713 4.833 4.120 -0.001 0.000 0.311 242 V C 0.074 176.351 176.094 0.304 0.000 1.138 242 V CA -0.189 62.244 62.300 0.223 0.000 1.007 242 V CB 1.986 33.922 31.823 0.189 0.000 1.045 242 V HN 0.894 nan 8.190 nan 0.000 0.432 243 A N 3.036 125.961 122.820 0.176 0.000 1.835 243 A HA 0.218 4.537 4.320 -0.001 0.000 0.213 243 A C 0.732 178.422 177.584 0.176 0.000 1.210 243 A CA 0.778 52.925 52.037 0.185 0.000 0.605 243 A CB -0.151 18.901 19.000 0.087 0.000 0.860 243 A HN 0.795 nan 8.150 nan 0.000 0.447 244 E N 0.783 121.024 120.200 0.067 0.000 2.145 244 E HA 0.352 4.701 4.350 -0.001 0.000 0.270 244 E C -2.654 173.907 176.600 -0.066 0.000 0.906 244 E CA -2.490 53.858 56.400 -0.088 0.000 0.761 244 E CB 1.560 31.231 29.700 -0.049 0.000 1.116 244 E HN 0.309 nan 8.360 nan 0.000 0.408 245 P HA -0.023 nan 4.420 nan 0.000 0.270 245 P C -0.241 176.907 177.300 -0.253 0.000 1.223 245 P CA 0.008 62.964 63.100 -0.240 0.000 0.785 245 P CB 0.721 32.140 31.700 -0.468 0.000 0.923 246 N N -1.251 117.202 118.700 -0.411 0.000 2.171 246 N HA 0.061 4.800 4.740 -0.001 0.000 0.212 246 N C -0.615 174.556 175.510 -0.565 0.000 1.184 246 N CA -0.008 52.733 53.050 -0.515 0.000 0.888 246 N CB 0.135 38.180 38.487 -0.736 0.000 1.038 246 N HN 0.184 nan 8.380 nan 0.000 0.517 247 T N -0.020 114.129 114.554 -0.675 0.000 2.912 247 T HA 0.320 4.669 4.350 -0.001 0.000 0.299 247 T C -0.613 173.845 174.700 -0.405 0.000 1.052 247 T CA -0.712 60.962 62.100 -0.710 0.000 0.996 247 T CB 2.509 70.544 68.868 -1.387 0.000 1.070 247 T HN 0.006 nan 8.240 nan 0.000 0.465 248 E N 1.567 121.662 120.200 -0.175 0.000 2.369 248 E HA 0.209 4.558 4.350 -0.001 0.000 0.255 248 E C 0.429 177.117 176.600 0.147 0.000 1.172 248 E CA -0.670 55.726 56.400 -0.007 0.000 0.932 248 E CB 0.814 30.510 29.700 -0.008 0.000 1.040 248 E HN 0.572 nan 8.360 nan 0.000 0.454 249 K N 0.541 121.032 120.400 0.152 0.000 2.132 249 K HA 0.028 4.347 4.320 -0.001 0.000 0.240 249 K C -0.083 176.552 176.600 0.057 0.000 1.036 249 K CA -0.313 56.058 56.287 0.139 0.000 0.888 249 K CB 0.340 32.921 32.500 0.134 0.000 1.071 249 K HN 0.422 nan 8.250 nan 0.000 0.502 250 D N -0.183 120.174 120.400 -0.071 0.000 2.699 250 D HA -0.143 4.496 4.640 -0.001 0.000 0.239 250 D C -1.285 174.989 176.300 -0.042 0.000 1.136 250 D CA 1.560 55.516 54.000 -0.073 0.000 0.668 250 D CB -1.126 39.748 40.800 0.122 0.000 1.060 250 D HN 0.825 nan 8.370 nan 0.000 0.429 251 T N -2.032 112.418 114.554 -0.173 0.000 2.883 251 T HA 0.784 5.133 4.350 -0.001 0.000 0.296 251 T C 0.383 175.056 174.700 -0.045 0.000 1.117 251 T CA -1.022 61.092 62.100 0.023 0.000 1.006 251 T CB 1.697 70.681 68.868 0.192 0.000 1.191 251 T HN 0.149 nan 8.240 nan 0.000 0.508 252 I N 1.613 122.206 120.570 0.039 0.000 2.693 252 I HA 0.646 4.816 4.170 -0.001 0.000 0.303 252 I C 0.054 176.199 176.117 0.047 0.000 1.025 252 I CA -0.799 60.521 61.300 0.034 0.000 1.086 252 I CB 2.349 40.335 38.000 -0.023 0.000 1.268 252 I HN 0.989 nan 8.210 nan 0.000 0.440 253 S N 5.247 120.968 115.700 0.035 0.000 2.599 253 S HA 0.810 5.280 4.470 -0.001 0.000 0.287 253 S C -0.956 173.666 174.600 0.037 0.000 1.105 253 S CA -0.753 57.476 58.200 0.049 0.000 0.899 253 S CB 2.052 65.240 63.200 -0.020 0.000 1.100 253 S HN 0.453 nan 8.310 nan 0.000 0.482 254 I N 1.563 122.170 120.570 0.062 0.000 2.534 254 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 254 I C -1.159 174.991 176.117 0.054 0.000 1.077 254 I CA -0.923 60.406 61.300 0.047 0.000 1.051 254 I CB 1.831 39.864 38.000 0.054 0.000 1.234 254 I HN 0.572 nan 8.210 nan 0.000 0.425 255 I N 4.405 124.995 120.570 0.032 0.000 2.556 255 I HA -0.014 4.155 4.170 -0.001 0.000 0.284 255 I C 1.408 177.551 176.117 0.043 0.000 1.114 255 I CA 0.777 62.097 61.300 0.033 0.000 1.418 255 I CB 1.253 39.252 38.000 -0.002 0.000 1.394 255 I HN 0.733 nan 8.210 nan 0.000 0.552 256 S N 2.983 118.723 115.700 0.066 0.000 2.502 256 S HA 0.288 4.757 4.470 -0.001 0.000 0.215 256 S C 0.440 175.117 174.600 0.127 0.000 1.009 256 S CA -0.290 57.972 58.200 0.105 0.000 0.908 256 S CB -0.133 63.151 63.200 0.140 0.000 0.801 256 S HN 0.673 nan 8.310 nan 0.000 0.505 257 N N 0.197 118.943 118.700 0.077 0.000 2.321 257 N HA 0.701 5.441 4.740 -0.001 0.000 0.290 257 N C 0.125 175.649 175.510 0.022 0.000 1.212 257 N CA 0.373 53.465 53.050 0.071 0.000 0.767 257 N CB 1.778 40.291 38.487 0.043 0.000 1.494 257 N HN 0.384 nan 8.380 nan 0.000 0.479 258 G N 0.206 109.033 108.800 0.044 0.000 2.598 258 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.244 258 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.244 258 G C 0.392 175.319 174.900 0.045 0.000 1.302 258 G CA 0.630 45.753 45.100 0.039 0.000 0.903 258 G HN 0.823 nan 8.290 nan 0.000 0.575 259 Y N -1.465 118.864 120.300 0.048 0.000 2.457 259 Y HA 0.480 5.029 4.550 -0.001 0.000 0.292 259 Y C 2.576 178.498 175.900 0.037 0.000 1.125 259 Y CA 1.453 59.575 58.100 0.038 0.000 1.254 259 Y CB -0.272 38.207 38.460 0.032 0.000 1.012 259 Y HN 0.313 nan 8.280 nan 0.000 0.555 260 S N 1.308 116.743 115.700 -0.441 0.000 2.631 260 S HA 0.123 4.592 4.470 -0.001 0.000 0.217 260 S C 0.472 175.018 174.600 -0.090 0.000 0.958 260 S CA -0.453 57.597 58.200 -0.249 0.000 0.920 260 S CB -0.850 62.120 63.200 -0.383 0.000 0.776 260 S HN 0.445 nan 8.310 nan 0.000 0.517 261 L N 2.059 123.254 121.223 -0.047 0.000 2.678 261 L HA 0.252 4.591 4.340 -0.001 0.000 0.285 261 L C 1.091 177.962 176.870 0.003 0.000 1.233 261 L CA 1.475 56.314 54.840 -0.001 0.000 0.920 261 L CB -0.245 41.831 42.059 0.028 0.000 1.176 261 L HN 0.336 nan 8.230 nan 0.000 0.495 262 G N 2.437 111.239 108.800 0.003 0.000 2.176 262 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.253 262 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.253 262 G C 0.326 175.221 174.900 -0.008 0.000 0.979 262 G CA 0.292 45.390 45.100 -0.004 0.000 0.641 262 G HN 0.864 nan 8.290 nan 0.000 0.530 263 N N -0.029 118.668 118.700 -0.006 0.000 2.520 263 N HA 0.557 5.296 4.740 -0.001 0.000 0.273 263 N C 0.094 175.605 175.510 0.002 0.000 1.155 263 N CA -0.000 53.047 53.050 -0.004 0.000 0.967 263 N CB 0.441 38.925 38.487 -0.005 0.000 1.092 263 N HN 0.316 nan 8.380 nan 0.000 0.457 264 I N 2.043 122.621 120.570 0.013 0.000 2.441 264 I HA 0.484 4.654 4.170 -0.001 0.000 0.295 264 I C 0.045 176.244 176.117 0.137 0.000 0.994 264 I CA -0.688 60.644 61.300 0.054 0.000 1.144 264 I CB 1.605 39.616 38.000 0.019 0.000 1.314 264 I HN 0.379 nan 8.210 nan 0.000 0.445 265 R N 4.210 124.752 120.500 0.070 0.000 2.808 265 R HA 0.450 4.789 4.340 -0.001 0.000 0.272 265 R C -1.841 174.284 176.300 -0.291 0.000 0.995 265 R CA -1.289 54.769 56.100 -0.069 0.000 0.917 265 R CB 1.319 31.375 30.300 -0.406 0.000 1.217 265 R HN 0.458 nan 8.270 nan 0.000 0.471 266 Y N 2.471 122.304 120.300 -0.779 0.000 2.342 266 Y HA 0.427 4.977 4.550 -0.001 0.000 0.334 266 Y C -0.508 174.935 175.900 -0.762 0.000 1.067 266 Y CA -0.298 57.340 58.100 -0.771 0.000 1.128 266 Y CB 0.955 38.774 38.460 -1.069 0.000 1.200 266 Y HN 0.479 nan 8.280 nan 0.000 0.464 267 H N 6.494 124.913 119.070 -1.085 0.000 2.541 267 H HA 0.171 4.727 4.556 -0.001 0.000 0.316 267 H C 0.109 175.059 175.328 -0.630 0.000 1.043 267 H CA -0.370 55.196 56.048 -0.804 0.000 1.232 267 H CB 1.407 30.611 29.762 -0.930 0.000 1.406 267 H HN 0.829 nan 8.280 nan 0.000 0.469 268 E N 2.972 123.060 120.200 -0.187 0.000 2.318 268 E HA 0.056 4.406 4.350 -0.001 0.000 0.193 268 E C 1.000 177.660 176.600 0.100 0.000 0.998 268 E CA 0.439 56.858 56.400 0.032 0.000 0.859 268 E CB 1.049 30.819 29.700 0.117 0.000 0.812 268 E HN 0.609 nan 8.360 nan 0.000 0.492 269 I N -2.414 118.241 120.570 0.143 0.000 3.042 269 I HA 0.508 4.677 4.170 -0.001 0.000 0.310 269 I C -2.895 173.455 176.117 0.388 0.000 1.117 269 I CA -3.221 58.228 61.300 0.249 0.000 1.003 269 I CB 2.081 40.235 38.000 0.256 0.000 1.228 269 I HN -0.386 nan 8.210 nan 0.000 0.443 270 P HA 0.104 nan 4.420 nan 0.000 0.268 270 P C -1.280 176.377 177.300 0.594 0.000 1.205 270 P CA 0.233 63.587 63.100 0.423 0.000 0.771 270 P CB 0.203 32.068 31.700 0.276 0.000 0.858 271 W N 2.570 123.947 121.300 0.129 0.000 3.018 271 W HA 0.532 5.192 4.660 -0.001 0.000 0.352 271 W C -2.345 174.237 176.519 0.106 0.000 1.230 271 W CA -1.246 56.219 57.345 0.199 0.000 1.162 271 W CB 0.247 29.852 29.460 0.240 0.000 1.483 271 W HN 0.170 nan 8.180 nan 0.000 0.584 272 F N 3.023 123.059 119.950 0.143 0.000 2.388 272 F HA 0.313 4.840 4.527 -0.001 0.000 0.358 272 F C 0.556 176.228 175.800 -0.213 0.000 1.122 272 F CA -0.483 57.440 58.000 -0.128 0.000 1.056 272 F CB 0.771 39.800 39.000 0.048 0.000 1.155 272 F HN 0.406 nan 8.300 nan 0.000 0.461 273 N N 4.463 122.703 118.700 -0.766 0.000 2.402 273 N HA 0.219 4.958 4.740 -0.001 0.000 0.259 273 N C 0.216 175.600 175.510 -0.210 0.000 1.167 273 N CA -0.129 52.635 53.050 -0.476 0.000 0.949 273 N CB 0.413 38.463 38.487 -0.729 0.000 1.212 273 N HN 0.843 nan 8.380 nan 0.000 0.493 274 G N 1.310 110.020 108.800 -0.149 0.000 2.532 274 G HA2 0.098 4.058 3.960 -0.001 0.000 0.291 274 G HA3 0.098 4.058 3.960 -0.001 0.000 0.291 274 G C 1.104 176.081 174.900 0.128 0.000 1.349 274 G CA -0.195 44.900 45.100 -0.009 0.000 1.038 274 G HN 0.546 nan 8.290 nan 0.000 0.518 275 T N -1.589 113.126 114.554 0.268 0.000 2.708 275 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 275 T C 2.000 176.764 174.700 0.107 0.000 1.037 275 T CA 1.322 63.541 62.100 0.199 0.000 1.146 275 T CB -0.468 68.541 68.868 0.235 0.000 0.865 275 T HN 0.697 nan 8.240 nan 0.000 0.435 276 G N 0.923 109.789 108.800 0.110 0.000 3.474 276 G HA2 0.421 4.380 3.960 -0.001 0.000 0.269 276 G HA3 0.421 4.380 3.960 -0.001 0.000 0.269 276 G C -0.075 174.871 174.900 0.076 0.000 1.339 276 G CA -0.323 44.820 45.100 0.071 0.000 1.258 276 G HN 0.564 nan 8.290 nan 0.000 0.560 277 S N -0.532 115.220 115.700 0.086 0.000 2.548 277 S HA 0.716 5.185 4.470 -0.001 0.000 0.286 277 S C -0.784 173.878 174.600 0.105 0.000 1.098 277 S CA -0.708 57.555 58.200 0.105 0.000 0.930 277 S CB 1.196 64.484 63.200 0.146 0.000 1.070 277 S HN 0.126 nan 8.310 nan 0.000 0.480 278 I N 3.025 123.671 120.570 0.127 0.000 2.433 278 I HA 0.614 4.783 4.170 -0.001 0.000 0.292 278 I C 0.168 176.392 176.117 0.179 0.000 1.001 278 I CA -0.835 60.551 61.300 0.142 0.000 1.119 278 I CB 1.834 39.933 38.000 0.166 0.000 1.289 278 I HN 0.714 nan 8.210 nan 0.000 0.438 279 A N 6.725 129.624 122.820 0.133 0.000 2.303 279 A HA 0.840 5.159 4.320 -0.001 0.000 0.317 279 A C -0.992 176.613 177.584 0.036 0.000 1.149 279 A CA -0.414 51.701 52.037 0.131 0.000 0.822 279 A CB 0.786 19.753 19.000 -0.054 0.000 1.131 279 A HN 0.544 nan 8.150 nan 0.000 0.493 280 L N 1.871 123.079 121.223 -0.024 0.000 2.325 280 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 280 L C -0.129 176.742 176.870 0.002 0.000 1.004 280 L CA 0.286 54.998 54.840 -0.213 0.000 0.823 280 L CB 1.586 43.316 42.059 -0.549 0.000 1.236 280 L HN 0.755 nan 8.230 nan 0.000 0.415 281 E N 5.365 125.592 120.200 0.044 0.000 2.165 281 E HA 0.402 4.751 4.350 -0.001 0.000 0.266 281 E C -2.284 174.386 176.600 0.117 0.000 0.889 281 E CA -1.839 54.613 56.400 0.087 0.000 0.756 281 E CB 1.706 31.392 29.700 -0.023 0.000 1.131 281 E HN 0.316 nan 8.360 nan 0.000 0.411 285 N N -1.073 117.556 118.700 -0.118 0.000 2.520 285 N HA -0.068 4.671 4.740 -0.001 0.000 0.185 285 N C -0.152 175.178 175.510 -0.301 0.000 1.068 285 N CA 0.493 53.438 53.050 -0.174 0.000 0.911 285 N CB 0.030 38.412 38.487 -0.175 0.000 0.961 285 N HN 0.448 nan 8.380 nan 0.000 0.446 286 E N 0.434 120.516 120.200 -0.197 0.000 2.494 286 E HA 0.063 4.412 4.350 -0.001 0.000 0.193 286 E C -0.152 176.531 176.600 0.139 0.000 1.074 286 E CA 0.238 56.548 56.400 -0.150 0.000 0.867 286 E CB 0.231 29.917 29.700 -0.022 0.000 0.924 286 E HN 0.334 nan 8.360 nan 0.000 0.502 287 I N 1.429 122.080 120.570 0.136 0.000 2.328 287 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 287 I C -0.260 176.195 176.117 0.565 0.000 1.012 287 I CA -1.124 60.366 61.300 0.316 0.000 1.195 287 I CB 0.107 38.097 38.000 -0.015 0.000 1.350 287 I HN -0.056 nan 8.210 nan 0.000 0.464 288 Y N 7.256 127.923 120.300 0.612 0.000 2.616 288 Y HA 0.140 4.690 4.550 -0.001 0.000 0.350 288 Y C 1.114 177.288 175.900 0.457 0.000 1.119 288 Y CA 0.172 58.539 58.100 0.444 0.000 1.467 288 Y CB 0.581 39.052 38.460 0.018 0.000 1.287 288 Y HN 0.448 nan 8.280 nan 0.000 0.504 289 V N 7.646 127.667 119.914 0.178 0.000 2.324 289 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 289 V C -0.658 175.482 176.094 0.077 0.000 1.060 289 V CA 2.027 64.530 62.300 0.338 0.000 1.042 289 V CB -1.427 30.610 31.823 0.355 0.000 0.650 289 V HN 0.584 nan 8.190 nan 0.000 0.450 290 P HA -0.185 nan 4.420 nan 0.000 0.221 290 P C 1.636 178.738 177.300 -0.329 0.000 1.145 290 P CA 1.308 63.826 63.100 -0.969 0.000 0.795 290 P CB -0.154 30.302 31.700 -2.073 0.000 0.775 291 F N -0.430 119.393 119.950 -0.211 0.000 2.102 291 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 291 F C 1.791 177.490 175.800 -0.167 0.000 1.105 291 F CA 1.598 59.528 58.000 -0.118 0.000 1.239 291 F CB -0.709 38.139 39.000 -0.254 0.000 0.991 291 F HN -0.221 nan 8.300 nan 0.000 0.474 292 F N -1.042 119.074 119.950 0.277 0.000 2.206 292 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 292 F C 2.258 178.087 175.800 0.049 0.000 1.090 292 F CA 1.354 59.490 58.000 0.228 0.000 1.323 292 F CB -1.457 37.867 39.000 0.539 0.000 1.028 292 F HN 0.091 nan 8.300 nan 0.000 0.492 293 Y N 0.326 120.688 120.300 0.105 0.000 2.128 293 Y HA -0.329 4.220 4.550 -0.001 0.000 0.284 293 Y C 2.439 178.328 175.900 -0.019 0.000 1.154 293 Y CA 1.447 59.561 58.100 0.023 0.000 1.149 293 Y CB -0.967 37.497 38.460 0.005 0.000 0.976 293 Y HN 0.081 nan 8.280 nan 0.000 0.505 294 C N 0.519 119.700 119.300 -0.198 0.000 2.429 294 C HA -0.136 4.323 4.460 -0.001 0.000 0.277 294 C C 3.088 177.934 174.990 -0.240 0.000 1.262 294 C CA 1.170 60.077 59.018 -0.185 0.000 1.733 294 C CB -1.867 25.879 27.740 0.009 0.000 2.010 294 C HN 0.759 nan 8.230 nan 0.000 0.483 295 A N 0.397 122.968 122.820 -0.415 0.000 1.883 295 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 295 A C 2.130 179.463 177.584 -0.419 0.000 1.186 295 A CA 1.583 53.160 52.037 -0.767 0.000 0.624 295 A CB -0.644 17.995 19.000 -0.601 0.000 0.822 295 A HN 0.617 nan 8.150 nan 0.000 0.444 296 L N -0.872 120.208 121.223 -0.239 0.000 2.056 296 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 296 L C 2.546 179.292 176.870 -0.207 0.000 1.078 296 L CA 1.213 55.952 54.840 -0.170 0.000 0.749 296 L CB -0.408 41.589 42.059 -0.103 0.000 0.901 296 L HN 0.217 nan 8.230 nan 0.000 0.433 297 K N -0.459 119.754 120.400 -0.313 0.000 2.103 297 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 297 K C 2.029 178.552 176.600 -0.128 0.000 1.048 297 K CA 1.466 57.593 56.287 -0.266 0.000 0.930 297 K CB -0.667 31.596 32.500 -0.394 0.000 0.716 297 K HN 0.241 nan 8.250 nan 0.000 0.444 298 Y N 1.241 121.387 120.300 -0.257 0.000 2.207 298 Y HA -0.138 4.411 4.550 -0.001 0.000 0.287 298 Y C 1.788 177.578 175.900 -0.182 0.000 1.156 298 Y CA 1.378 59.356 58.100 -0.204 0.000 1.182 298 Y CB -0.093 38.158 38.460 -0.348 0.000 0.979 298 Y HN -0.059 nan 8.280 nan 0.000 0.521 299 L N -0.105 121.001 121.223 -0.195 0.000 2.607 299 L HA 0.011 4.350 4.340 -0.001 0.000 0.228 299 L C 2.279 179.056 176.870 -0.155 0.000 1.123 299 L CA 0.388 55.110 54.840 -0.197 0.000 0.890 299 L CB -0.340 41.644 42.059 -0.125 0.000 1.103 299 L HN 0.229 nan 8.230 nan 0.000 0.468 300 Q N 1.379 121.093 119.800 -0.144 0.000 2.096 300 Q HA -0.300 4.040 4.340 -0.001 0.000 0.204 300 Q C 2.135 178.081 176.000 -0.090 0.000 0.982 300 Q CA 2.156 57.897 55.803 -0.103 0.000 0.850 300 Q CB 0.134 28.816 28.738 -0.092 0.000 0.901 300 Q HN 0.278 nan 8.270 nan 0.000 0.422 301 K N 0.762 121.096 120.400 -0.111 0.000 2.032 301 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 301 K C 1.511 178.059 176.600 -0.087 0.000 1.048 301 K CA 2.187 58.418 56.287 -0.093 0.000 0.927 301 K CB -0.346 32.089 32.500 -0.109 0.000 0.712 301 K HN 0.278 nan 8.250 nan 0.000 0.441 302 D N 0.413 120.748 120.400 -0.109 0.000 2.123 302 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 302 D C 1.956 178.217 176.300 -0.065 0.000 0.992 302 D CA 1.597 55.544 54.000 -0.088 0.000 0.833 302 D CB -0.163 40.575 40.800 -0.102 0.000 0.954 302 D HN 0.332 nan 8.370 nan 0.000 0.455 303 I N 0.770 121.301 120.570 -0.064 0.000 2.179 303 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 303 I C 2.326 178.418 176.117 -0.041 0.000 1.088 303 I CA 1.139 62.409 61.300 -0.050 0.000 1.357 303 I CB -0.171 37.800 38.000 -0.048 0.000 1.051 303 I HN -0.046 nan 8.210 nan 0.000 0.409 304 K N 0.491 120.868 120.400 -0.038 0.000 2.032 304 K HA -0.260 4.059 4.320 -0.001 0.000 0.209 304 K C 2.130 178.715 176.600 -0.024 0.000 1.048 304 K CA 1.723 57.996 56.287 -0.024 0.000 0.927 304 K CB -0.266 32.223 32.500 -0.018 0.000 0.712 304 K HN 0.327 nan 8.250 nan 0.000 0.441 305 E N 1.147 121.327 120.200 -0.033 0.000 2.110 305 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 305 E C 1.116 177.697 176.600 -0.031 0.000 0.988 305 E CA 0.571 56.952 56.400 -0.031 0.000 0.804 305 E CB 0.189 29.865 29.700 -0.040 0.000 0.745 305 E HN 0.029 nan 8.360 nan 0.000 0.458 309 S N 1.086 116.773 115.700 -0.023 0.000 2.562 309 S HA -0.020 4.449 4.470 -0.001 0.000 0.221 309 S C 1.032 175.614 174.600 -0.031 0.000 0.975 309 S CA 1.141 59.327 58.200 -0.024 0.000 0.918 309 S CB 0.110 63.297 63.200 -0.023 0.000 0.772 309 S HN 0.182 nan 8.310 nan 0.000 0.531 310 D N 2.191 122.567 120.400 -0.040 0.000 2.003 310 D HA -0.058 4.581 4.640 -0.001 0.000 0.251 310 D C 1.140 177.410 176.300 -0.049 0.000 1.063 310 D CA 1.663 55.630 54.000 -0.055 0.000 0.968 310 D CB 0.066 40.819 40.800 -0.078 0.000 1.349 310 D HN 0.327 nan 8.370 nan 0.000 0.514 311 D N -1.856 118.513 120.400 -0.053 0.000 2.510 311 D HA 0.138 4.778 4.640 -0.001 0.000 0.234 311 D C -0.404 175.886 176.300 -0.016 0.000 1.178 311 D CA 0.203 54.181 54.000 -0.037 0.000 0.816 311 D CB 1.084 41.856 40.800 -0.047 0.000 1.143 311 D HN 0.108 nan 8.370 nan 0.000 0.526 312 S N 1.370 117.062 115.700 -0.013 0.000 3.807 312 S HA -0.085 4.385 4.470 -0.001 0.000 0.304 312 S C -1.892 172.725 174.600 0.027 0.000 1.152 312 S CA 0.413 58.619 58.200 0.010 0.000 0.852 312 S CB -0.959 62.252 63.200 0.018 0.000 0.924 312 S HN 0.374 nan 8.310 nan 0.000 0.545 313 P HA 0.796 nan 4.420 nan 0.000 0.329 313 P C -0.046 177.322 177.300 0.112 0.000 1.293 313 P CA -0.676 62.448 63.100 0.040 0.000 0.813 313 P CB 0.290 31.921 31.700 -0.115 0.000 1.960 314 F N -1.283 118.664 119.950 -0.005 0.000 2.509 314 F HA 0.675 5.202 4.527 -0.001 0.000 0.334 314 F C -0.398 175.391 175.800 -0.018 0.000 1.060 314 F CA -1.597 56.399 58.000 -0.008 0.000 0.997 314 F CB 0.170 39.167 39.000 -0.004 0.000 1.271 314 F HN -0.020 nan 8.300 nan 0.000 0.488 315 L N 2.916 124.196 121.223 0.095 0.000 2.268 315 L HA 0.404 4.743 4.340 -0.001 0.000 0.289 315 L C 0.022 176.931 176.870 0.066 0.000 1.064 315 L CA -0.186 54.642 54.840 -0.019 0.000 0.824 315 L CB 0.080 42.145 42.059 0.010 0.000 1.202 315 L HN 0.841 nan 8.230 nan 0.000 0.433 316 S N 4.192 119.832 115.700 -0.100 0.000 2.614 316 S HA 0.265 4.734 4.470 -0.001 0.000 0.265 316 S C 1.408 175.972 174.600 -0.059 0.000 1.303 316 S CA -0.728 57.485 58.200 0.023 0.000 1.000 316 S CB 0.741 63.892 63.200 -0.082 0.000 0.935 316 S HN 0.670 nan 8.310 nan 0.000 0.551 317 L N 0.669 121.867 121.223 -0.042 0.000 2.079 317 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 317 L C 2.773 179.473 176.870 -0.283 0.000 1.081 317 L CA 1.841 56.572 54.840 -0.182 0.000 0.752 317 L CB -0.638 41.381 42.059 -0.067 0.000 0.896 317 L HN 0.872 nan 8.230 nan 0.000 0.433 318 K N 0.865 121.168 120.400 -0.162 0.000 2.002 318 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 318 K C 2.162 178.651 176.600 -0.184 0.000 1.048 318 K CA 1.473 57.669 56.287 -0.152 0.000 0.930 318 K CB -0.129 32.314 32.500 -0.095 0.000 0.714 318 K HN 0.192 nan 8.250 nan 0.000 0.438 319 L N 0.565 121.682 121.223 -0.176 0.000 2.056 319 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 319 L C 2.665 179.424 176.870 -0.184 0.000 1.078 319 L CA 1.210 55.955 54.840 -0.160 0.000 0.749 319 L CB -0.495 41.473 42.059 -0.152 0.000 0.901 319 L HN 0.332 nan 8.230 nan 0.000 0.433 320 A N 0.280 122.944 122.820 -0.260 0.000 1.908 320 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 320 A C 2.391 179.704 177.584 -0.451 0.000 1.181 320 A CA 1.815 53.656 52.037 -0.327 0.000 0.627 320 A CB -1.389 17.369 19.000 -0.403 0.000 0.818 320 A HN 0.452 nan 8.150 nan 0.000 0.445 321 G N -0.677 107.708 108.800 -0.692 0.000 2.462 321 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.220 321 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.220 321 G C 1.308 176.162 174.900 -0.078 0.000 1.121 321 G CA 0.956 45.819 45.100 -0.394 0.000 0.758 321 G HN 0.690 nan 8.290 nan 0.000 0.559 322 E N -0.441 119.698 120.200 -0.100 0.000 2.481 322 E HA 0.146 4.496 4.350 -0.001 0.000 0.195 322 E C 0.364 176.959 176.600 -0.009 0.000 1.047 322 E CA -0.463 55.913 56.400 -0.040 0.000 0.867 322 E CB 0.224 29.890 29.700 -0.057 0.000 0.858 322 E HN 0.410 nan 8.360 nan 0.000 0.513 323 I N 2.344 122.914 120.570 -0.001 0.000 2.598 323 I HA -0.049 4.120 4.170 -0.001 0.000 0.284 323 I C 0.334 176.487 176.117 0.060 0.000 1.140 323 I CA 0.444 61.757 61.300 0.022 0.000 1.420 323 I CB 0.435 38.450 38.000 0.026 0.000 1.387 323 I HN -0.204 nan 8.210 nan 0.000 0.553 324 K N 6.082 126.514 120.400 0.053 0.000 2.183 324 K HA 0.582 4.901 4.320 -0.001 0.000 0.274 324 K C -0.792 175.865 176.600 0.095 0.000 1.009 324 K CA -0.539 55.795 56.287 0.079 0.000 0.888 324 K CB 1.711 34.252 32.500 0.069 0.000 1.078 324 K HN 0.475 nan 8.250 nan 0.000 0.459 325 V N -0.047 119.959 119.914 0.152 0.000 3.040 325 V HA 0.623 4.742 4.120 -0.001 0.000 0.312 325 V C -2.731 173.516 176.094 0.256 0.000 1.115 325 V CA -2.923 59.485 62.300 0.179 0.000 0.998 325 V CB 1.680 33.668 31.823 0.275 0.000 1.042 325 V HN 0.589 nan 8.190 nan 0.000 0.433 326 P HA 0.306 nan 4.420 nan 0.000 0.272 326 P C -1.600 176.034 177.300 0.557 0.000 1.223 326 P CA 0.330 63.630 63.100 0.333 0.000 0.784 326 P CB 0.362 32.262 31.700 0.333 0.000 0.923 327 Y N 1.249 121.669 120.300 0.200 0.000 2.480 327 Y HA 0.510 5.059 4.550 -0.001 0.000 0.329 327 Y C -1.972 173.824 175.900 -0.174 0.000 1.127 327 Y CA -0.938 57.226 58.100 0.105 0.000 1.037 327 Y CB 1.592 40.097 38.460 0.076 0.000 1.320 327 Y HN 0.328 nan 8.280 nan 0.000 0.446 328 V N 7.104 126.450 119.914 -0.946 0.000 2.789 328 V HA 0.414 4.533 4.120 -0.001 0.000 0.311 328 V C 0.101 175.570 176.094 -1.042 0.000 1.073 328 V CA -0.596 61.242 62.300 -0.771 0.000 0.921 328 V CB 2.129 33.655 31.823 -0.494 0.000 1.009 328 V HN 1.008 nan 8.190 nan 0.000 0.426 329 K N 2.509 122.566 120.400 -0.571 0.000 2.103 329 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 329 K C 1.071 177.581 176.600 -0.151 0.000 1.052 329 K CA 1.086 57.205 56.287 -0.279 0.000 0.945 329 K CB 0.048 32.581 32.500 0.055 0.000 0.722 329 K HN 0.683 nan 8.250 nan 0.000 0.443 330 S N 0.830 116.440 115.700 -0.151 0.000 2.509 330 S HA -0.052 4.417 4.470 -0.001 0.000 0.287 330 S C 0.856 175.408 174.600 -0.079 0.000 1.248 330 S CA -0.453 57.700 58.200 -0.079 0.000 1.089 330 S CB -0.040 63.102 63.200 -0.096 0.000 0.900 330 S HN 0.277 nan 8.310 nan 0.000 0.496 331 F N 5.273 125.164 119.950 -0.099 0.000 2.065 331 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 331 F C 2.303 178.028 175.800 -0.124 0.000 1.112 331 F CA 2.004 59.962 58.000 -0.069 0.000 1.212 331 F CB -0.445 38.547 39.000 -0.012 0.000 0.975 331 F HN 0.669 nan 8.300 nan 0.000 0.476 332 Q N -0.055 119.613 119.800 -0.221 0.000 2.152 332 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 332 Q C 2.283 178.062 176.000 -0.369 0.000 0.985 332 Q CA 1.764 57.374 55.803 -0.323 0.000 0.863 332 Q CB -1.027 27.640 28.738 -0.118 0.000 0.904 332 Q HN 0.477 nan 8.270 nan 0.000 0.422 333 L N 0.811 121.852 121.223 -0.302 0.000 2.131 333 L HA -0.089 4.251 4.340 -0.001 0.000 0.206 333 L C 2.218 178.842 176.870 -0.410 0.000 1.087 333 L CA 1.456 56.117 54.840 -0.299 0.000 0.767 333 L CB -0.414 41.503 42.059 -0.237 0.000 0.917 333 L HN 0.132 nan 8.230 nan 0.000 0.441 334 Q N -0.689 118.800 119.800 -0.518 0.000 2.061 334 Q HA -0.276 4.063 4.340 -0.001 0.000 0.204 334 Q C 2.348 178.090 176.000 -0.431 0.000 0.984 334 Q CA 2.117 57.541 55.803 -0.631 0.000 0.846 334 Q CB -0.294 28.171 28.738 -0.454 0.000 0.902 334 Q HN 0.450 nan 8.270 nan 0.000 0.421 335 R N 0.971 121.003 120.500 -0.780 0.000 2.075 335 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 335 R C 2.180 178.098 176.300 -0.636 0.000 1.126 335 R CA 1.263 56.608 56.100 -1.259 0.000 0.963 335 R CB 0.022 29.391 30.300 -1.552 0.000 0.858 335 R HN 0.040 nan 8.270 nan 0.000 0.435 336 K N -0.096 120.045 120.400 -0.433 0.000 2.026 336 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 336 K C 1.945 178.435 176.600 -0.183 0.000 1.048 336 K CA 1.502 57.635 56.287 -0.257 0.000 0.929 336 K CB -0.136 32.238 32.500 -0.210 0.000 0.713 336 K HN 0.251 nan 8.250 nan 0.000 0.439 337 A N 0.634 123.361 122.820 -0.154 0.000 1.855 337 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 337 A C 2.382 179.961 177.584 -0.009 0.000 1.191 337 A CA 1.912 53.905 52.037 -0.075 0.000 0.613 337 A CB -1.310 17.701 19.000 0.017 0.000 0.829 337 A HN 0.512 nan 8.150 nan 0.000 0.442 338 G N -0.566 108.337 108.800 0.171 0.000 2.442 338 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 338 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 338 G C 1.657 176.679 174.900 0.203 0.000 1.141 338 G CA 1.287 46.543 45.100 0.259 0.000 0.763 338 G HN 0.554 nan 8.290 nan 0.000 0.554 339 K N -0.199 120.277 120.400 0.128 0.000 2.209 339 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 339 K C 2.425 179.061 176.600 0.059 0.000 1.048 339 K CA 0.633 57.010 56.287 0.151 0.000 0.940 339 K CB -0.194 32.310 32.500 0.007 0.000 0.729 339 K HN 0.396 nan 8.250 nan 0.000 0.451 340 I N -0.039 120.471 120.570 -0.099 0.000 2.226 340 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 340 I C 1.994 178.055 176.117 -0.093 0.000 1.100 340 I CA 0.970 62.093 61.300 -0.294 0.000 1.374 340 I CB -0.094 37.460 38.000 -0.744 0.000 1.057 340 I HN -0.037 nan 8.210 nan 0.000 0.413 341 V N 0.095 119.996 119.914 -0.021 0.000 2.346 341 V HA -0.228 3.891 4.120 -0.001 0.000 0.244 341 V C 2.213 178.387 176.094 0.134 0.000 1.037 341 V CA 1.494 63.837 62.300 0.072 0.000 1.029 341 V CB -0.656 31.185 31.823 0.031 0.000 0.663 341 V HN 0.315 nan 8.190 nan 0.000 0.454 342 F N 0.700 120.661 119.950 0.018 0.000 2.171 342 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 342 F C 2.001 177.805 175.800 0.006 0.000 1.090 342 F CA 1.417 59.431 58.000 0.024 0.000 1.293 342 F CB -0.317 38.692 39.000 0.015 0.000 1.013 342 F HN 0.014 nan 8.300 nan 0.000 0.486 343 L N -0.411 120.787 121.223 -0.041 0.000 2.127 343 L HA -0.254 4.086 4.340 -0.001 0.000 0.211 343 L C 2.400 179.185 176.870 -0.142 0.000 1.089 343 L CA 1.053 55.818 54.840 -0.125 0.000 0.757 343 L CB -0.722 41.337 42.059 0.000 0.000 0.899 343 L HN 0.224 nan 8.230 nan 0.000 0.434 344 L N -0.842 120.344 121.223 -0.063 0.000 2.109 344 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 344 L C 2.233 179.044 176.870 -0.098 0.000 1.086 344 L CA 0.815 55.626 54.840 -0.048 0.000 0.760 344 L CB -0.602 41.469 42.059 0.020 0.000 0.910 344 L HN 0.253 nan 8.230 nan 0.000 0.437 345 D N 0.045 120.377 120.400 -0.113 0.000 2.123 345 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 345 D C 2.262 178.422 176.300 -0.232 0.000 0.992 345 D CA 1.283 55.214 54.000 -0.114 0.000 0.833 345 D CB -0.141 40.655 40.800 -0.007 0.000 0.954 345 D HN 0.418 nan 8.370 nan 0.000 0.455 346 Q N 0.274 119.820 119.800 -0.423 0.000 2.079 346 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 346 Q C 2.199 178.022 176.000 -0.294 0.000 0.974 346 Q CA 0.842 56.404 55.803 -0.402 0.000 0.840 346 Q CB -0.020 28.410 28.738 -0.513 0.000 0.898 346 Q HN 0.213 nan 8.270 nan 0.000 0.430 347 K N 1.023 121.238 120.400 -0.307 0.000 2.032 347 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 347 K C 2.036 178.317 176.600 -0.531 0.000 1.048 347 K CA 1.113 57.131 56.287 -0.449 0.000 0.927 347 K CB -0.116 32.174 32.500 -0.350 0.000 0.712 347 K HN 0.135 nan 8.250 nan 0.000 0.441 348 L N 0.653 121.738 121.223 -0.230 0.000 2.046 348 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 348 L C 2.254 179.110 176.870 -0.023 0.000 1.077 348 L CA 1.639 56.455 54.840 -0.039 0.000 0.747 348 L CB -0.434 41.639 42.059 0.024 0.000 0.896 348 L HN 0.345 nan 8.230 nan 0.000 0.432 349 D N -0.605 119.750 120.400 -0.076 0.000 2.117 349 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 349 D C 2.233 178.518 176.300 -0.026 0.000 0.987 349 D CA 1.349 55.326 54.000 -0.039 0.000 0.829 349 D CB 0.123 40.885 40.800 -0.063 0.000 0.961 349 D HN 0.330 nan 8.370 nan 0.000 0.460 350 Q N -1.105 118.639 119.800 -0.093 0.000 2.050 350 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 350 Q C 2.063 178.098 176.000 0.058 0.000 0.980 350 Q CA 1.131 56.900 55.803 -0.057 0.000 0.840 350 Q CB -0.367 28.290 28.738 -0.134 0.000 0.898 350 Q HN 0.429 nan 8.270 nan 0.000 0.424 351 Y N 1.402 121.709 120.300 0.011 0.000 2.128 351 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 351 Y C 2.172 178.088 175.900 0.026 0.000 1.154 351 Y CA 1.050 59.160 58.100 0.018 0.000 1.149 351 Y CB -0.396 38.072 38.460 0.014 0.000 0.976 351 Y HN 0.019 nan 8.280 nan 0.000 0.505 352 K N 0.006 120.522 120.400 0.194 0.000 2.097 352 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 352 K C 2.162 178.822 176.600 0.101 0.000 1.050 352 K CA 1.150 57.511 56.287 0.124 0.000 0.938 352 K CB -0.089 32.468 32.500 0.095 0.000 0.718 352 K HN 0.160 nan 8.250 nan 0.000 0.442 353 K N 0.702 121.158 120.400 0.093 0.000 2.026 353 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 353 K C 2.121 178.776 176.600 0.091 0.000 1.048 353 K CA 1.412 57.748 56.287 0.082 0.000 0.929 353 K CB 0.011 32.552 32.500 0.068 0.000 0.713 353 K HN 0.183 nan 8.250 nan 0.000 0.439 354 E N 0.963 121.228 120.200 0.107 0.000 2.058 354 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 354 E C 2.140 178.804 176.600 0.108 0.000 0.997 354 E CA 0.944 57.411 56.400 0.111 0.000 0.801 354 E CB -0.037 29.742 29.700 0.132 0.000 0.746 354 E HN 0.201 nan 8.360 nan 0.000 0.450 355 L N 0.348 121.634 121.223 0.105 0.000 2.012 355 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 355 L C 2.582 179.505 176.870 0.087 0.000 1.073 355 L CA 1.950 56.844 54.840 0.090 0.000 0.748 355 L CB -0.426 41.679 42.059 0.076 0.000 0.891 355 L HN 0.103 nan 8.230 nan 0.000 0.431 356 S N -1.399 114.350 115.700 0.082 0.000 2.356 356 S HA -0.249 4.221 4.470 -0.001 0.000 0.223 356 S C 2.253 176.897 174.600 0.073 0.000 1.032 356 S CA 1.817 60.060 58.200 0.072 0.000 1.005 356 S CB -0.438 62.804 63.200 0.069 0.000 0.867 356 S HN 0.644 nan 8.310 nan 0.000 0.449 357 S N 0.508 116.256 115.700 0.081 0.000 2.356 357 S HA 0.039 4.508 4.470 -0.001 0.000 0.223 357 S C 1.833 176.489 174.600 0.094 0.000 1.032 357 S CA 1.426 59.675 58.200 0.081 0.000 1.005 357 S CB -0.536 62.716 63.200 0.087 0.000 0.867 357 S HN 0.595 nan 8.310 nan 0.000 0.449 358 L N 0.665 121.966 121.223 0.130 0.000 2.217 358 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 358 L C 2.673 179.623 176.870 0.133 0.000 1.107 358 L CA 1.159 56.116 54.840 0.195 0.000 0.783 358 L CB -0.965 41.252 42.059 0.263 0.000 0.919 358 L HN 0.321 nan 8.230 nan 0.000 0.442 359 T N -0.172 114.439 114.554 0.096 0.000 2.674 359 T HA -0.167 4.182 4.350 -0.001 0.000 0.265 359 T C 2.044 176.758 174.700 0.023 0.000 1.039 359 T CA 1.532 63.672 62.100 0.066 0.000 1.150 359 T CB -0.253 68.653 68.868 0.064 0.000 0.864 359 T HN 0.062 nan 8.240 nan 0.000 0.427 360 V N 1.366 121.292 119.914 0.020 0.000 2.287 360 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 360 V C 2.392 178.455 176.094 -0.052 0.000 1.053 360 V CA 1.576 63.872 62.300 -0.006 0.000 1.027 360 V CB -0.694 31.134 31.823 0.009 0.000 0.646 360 V HN 0.466 nan 8.190 nan 0.000 0.447 361 I N -0.626 119.904 120.570 -0.067 0.000 2.226 361 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 361 I C 2.799 178.701 176.117 -0.359 0.000 1.100 361 I CA 1.421 62.614 61.300 -0.179 0.000 1.374 361 I CB -0.507 37.414 38.000 -0.132 0.000 1.057 361 I HN 0.187 nan 8.210 nan 0.000 0.413 362 R N 1.183 121.476 120.500 -0.346 0.000 2.073 362 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 362 R C 1.702 177.888 176.300 -0.189 0.000 1.134 362 R CA 2.065 57.957 56.100 -0.347 0.000 0.952 362 R CB -0.561 29.686 30.300 -0.089 0.000 0.850 362 R HN 0.337 nan 8.270 nan 0.000 0.433 363 D N -0.451 119.886 120.400 -0.105 0.000 2.123 363 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 363 D C 1.753 178.001 176.300 -0.088 0.000 0.992 363 D CA 1.697 55.654 54.000 -0.071 0.000 0.833 363 D CB -0.446 40.332 40.800 -0.037 0.000 0.954 363 D HN 0.260 nan 8.370 nan 0.000 0.455 364 T N 1.089 115.578 114.554 -0.108 0.000 2.708 364 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 364 T C 2.208 176.839 174.700 -0.115 0.000 1.037 364 T CA 0.582 62.621 62.100 -0.100 0.000 1.146 364 T CB -0.224 68.586 68.868 -0.097 0.000 0.865 364 T HN 0.124 nan 8.240 nan 0.000 0.435 365 L N 0.298 121.416 121.223 -0.175 0.000 2.072 365 L HA 0.001 4.340 4.340 -0.001 0.000 0.205 365 L C 2.455 179.263 176.870 -0.104 0.000 1.079 365 L CA 0.644 55.382 54.840 -0.171 0.000 0.752 365 L CB -0.566 41.319 42.059 -0.291 0.000 0.906 365 L HN 0.219 nan 8.230 nan 0.000 0.436 366 L N 0.617 121.782 121.223 -0.097 0.000 2.012 366 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 366 L C 2.596 179.499 176.870 0.055 0.000 1.073 366 L CA 1.949 56.784 54.840 -0.007 0.000 0.748 366 L CB -0.564 41.469 42.059 -0.044 0.000 0.891 366 L HN 0.139 nan 8.230 nan 0.000 0.431 367 K N -0.549 119.842 120.400 -0.016 0.000 2.057 367 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 367 K C 2.053 178.644 176.600 -0.016 0.000 1.049 367 K CA 1.724 58.000 56.287 -0.018 0.000 0.931 367 K CB -0.071 32.403 32.500 -0.044 0.000 0.714 367 K HN 0.351 nan 8.250 nan 0.000 0.440 368 K N 0.248 120.625 120.400 -0.039 0.000 2.296 368 K HA -0.007 4.312 4.320 -0.001 0.000 0.200 368 K C 1.921 178.468 176.600 -0.089 0.000 1.048 368 K CA 0.643 56.892 56.287 -0.063 0.000 0.966 368 K CB 0.106 32.568 32.500 -0.064 0.000 0.754 368 K HN 0.189 nan 8.250 nan 0.000 0.466 369 L N 0.001 121.174 121.223 -0.083 0.000 2.395 369 L HA 0.036 4.375 4.340 -0.001 0.000 0.218 369 L C 0.217 176.820 176.870 -0.445 0.000 1.130 369 L CA 0.471 55.194 54.840 -0.195 0.000 0.826 369 L CB 0.088 42.032 42.059 -0.192 0.000 0.941 369 L HN -0.019 nan 8.230 nan 0.000 0.451 370 F N -0.873 118.939 119.950 -0.230 0.000 2.508 370 F HA 0.426 4.953 4.527 -0.001 0.000 0.325 370 F C -2.044 173.456 175.800 -0.500 0.000 1.090 370 F CA -2.852 54.887 58.000 -0.435 0.000 0.945 370 F CB 0.799 39.642 39.000 -0.261 0.000 1.156 370 F HN -0.359 nan 8.300 nan 0.000 0.463 371 P HA -0.039 nan 4.420 nan 0.000 0.265 371 P C -0.610 176.590 177.300 -0.167 0.000 1.187 371 P CA 0.198 63.069 63.100 -0.382 0.000 0.766 371 P CB 0.561 32.019 31.700 -0.403 0.000 0.820 374 T N 0.000 114.533 114.554 -0.035 0.000 3.816 374 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 374 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 374 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 374 T HN 0.000 nan 8.240 nan 0.000 0.658