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 2ww9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSRPQVTVHS LTGEATANAL PLPAVFSAPI RPDIVHTVFT SVNKNKRQAY DATA SEQUENCE AVSEKAGHQT SAESWGTGRA VARIPRVGGG GTGRSGQGAF GNMCRGGRMF DATA SEQUENCE APTKTWRKWN VKVNHNEKRY ATASAIAATA VASLVLARGH RVEKIPEIPL DATA SEQUENCE VVSTDLESIQ KTKEAVAALK AVGAHSDLLK VLKSKKLRAG KGKYRNRRWT DATA SEQUENCE QRRGPLVVYA EDNGIVKALR NVPGVETANV ASLNLLQLAP GAHLGRFVIW DATA SEQUENCE TEAAFTKLDQ VWGSETVAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 S N 0.442 116.122 115.700 -0.034 0.000 2.552 2 S HA 0.860 5.330 4.470 0.000 0.000 0.272 2 S C -0.954 173.621 174.600 -0.042 0.000 1.150 2 S CA -0.554 57.620 58.200 -0.043 0.000 0.849 2 S CB 1.815 64.993 63.200 -0.037 0.000 1.113 2 S HN 0.650 nan 8.310 nan 0.000 0.458 3 R N 0.999 121.465 120.500 -0.056 0.000 3.626 3 R HA 0.439 4.779 4.340 0.000 0.000 0.125 3 R C -2.202 174.055 176.300 -0.072 0.000 0.668 3 R CA -0.586 55.482 56.100 -0.053 0.000 0.446 3 R CB -0.865 29.404 30.300 -0.051 0.000 1.173 3 R HN 0.374 nan 8.270 nan 0.000 0.332 4 P HA 0.005 nan 4.420 nan 0.000 0.236 4 P C -0.578 176.618 177.300 -0.174 0.000 1.172 4 P CA 0.701 63.725 63.100 -0.127 0.000 0.759 4 P CB 0.011 31.618 31.700 -0.155 0.000 0.843 5 Q N -0.394 119.304 119.800 -0.169 0.000 2.342 5 Q HA 0.087 4.427 4.340 0.000 0.000 0.330 5 Q C -0.196 175.724 176.000 -0.133 0.000 1.117 5 Q CA 0.478 56.177 55.803 -0.174 0.000 1.010 5 Q CB 0.382 29.042 28.738 -0.130 0.000 1.204 5 Q HN -0.025 nan 8.270 nan 0.000 0.400 6 V N 1.111 120.941 119.914 -0.140 0.000 3.001 6 V HA 0.390 4.510 4.120 0.000 0.000 0.314 6 V C -0.197 175.842 176.094 -0.092 0.000 1.099 6 V CA -0.941 61.301 62.300 -0.096 0.000 0.989 6 V CB 2.439 34.197 31.823 -0.109 0.000 1.040 6 V HN 0.944 nan 8.190 nan 0.000 0.434 7 T N 0.062 114.575 114.554 -0.068 0.000 2.771 7 T HA 0.562 4.912 4.350 0.000 0.000 0.291 7 T C -0.213 174.297 174.700 -0.317 0.000 0.954 7 T CA -0.411 61.595 62.100 -0.157 0.000 1.045 7 T CB 1.367 70.167 68.868 -0.114 0.000 0.917 7 T HN 0.499 nan 8.240 nan 0.000 0.484 8 V N 4.063 123.780 119.914 -0.329 0.000 2.843 8 V HA 0.189 4.309 4.120 0.000 0.000 0.305 8 V C -0.361 175.343 176.094 -0.651 0.000 1.065 8 V CA 0.043 62.154 62.300 -0.314 0.000 1.116 8 V CB 0.137 31.858 31.823 -0.170 0.000 0.968 8 V HN 0.938 nan 8.190 nan 0.000 0.487 9 H N 4.105 123.170 119.070 -0.008 0.000 2.744 9 H HA 0.406 4.962 4.556 0.000 0.000 0.339 9 H C -0.101 175.219 175.328 -0.012 0.000 1.004 9 H CA -0.359 55.686 56.048 -0.004 0.000 1.257 9 H CB 1.840 31.608 29.762 0.008 0.000 1.552 9 H HN 0.816 nan 8.280 nan 0.000 0.522 10 S N 1.786 117.521 115.700 0.059 0.000 2.713 10 S HA 0.241 4.712 4.470 0.000 0.000 0.277 10 S C 1.133 175.753 174.600 0.033 0.000 1.168 10 S CA -0.845 57.367 58.200 0.021 0.000 0.994 10 S CB 1.000 64.198 63.200 -0.003 0.000 1.054 10 S HN 0.519 nan 8.310 nan 0.000 0.555 11 L N -1.866 119.361 121.223 0.007 0.000 2.607 11 L HA 0.329 4.669 4.340 0.000 0.000 0.228 11 L C 1.666 178.539 176.870 0.005 0.000 1.123 11 L CA 0.513 55.356 54.840 0.005 0.000 0.890 11 L CB -1.258 40.796 42.059 -0.008 0.000 1.103 11 L HN 0.886 nan 8.230 nan 0.000 0.468 12 T N -3.680 110.877 114.554 0.005 0.000 3.067 12 T HA 0.482 4.832 4.350 0.000 0.000 0.257 12 T C 1.086 175.791 174.700 0.008 0.000 1.105 12 T CA 0.429 62.531 62.100 0.004 0.000 1.104 12 T CB -0.055 68.813 68.868 -0.000 0.000 0.925 12 T HN 0.638 nan 8.240 nan 0.000 0.498 13 G N 1.162 109.972 108.800 0.018 0.000 3.069 13 G HA2 0.334 4.294 3.960 0.000 0.000 0.235 13 G HA3 0.334 4.294 3.960 0.000 0.000 0.235 13 G C -0.615 174.315 174.900 0.050 0.000 3.841 13 G CA -0.582 44.539 45.100 0.035 0.000 0.498 13 G HN 0.209 nan 8.290 nan 0.000 0.354 14 E N -1.653 118.581 120.200 0.056 0.000 2.252 14 E HA -0.061 4.289 4.350 0.000 0.000 0.199 14 E C 0.968 177.596 176.600 0.048 0.000 1.352 14 E CA 1.151 57.579 56.400 0.047 0.000 0.682 14 E CB -1.661 28.053 29.700 0.023 0.000 1.142 14 E HN 1.802 nan 8.360 nan 0.000 0.367 15 A N 0.509 123.378 122.820 0.082 0.000 2.327 15 A HA 0.658 4.978 4.320 0.000 0.000 0.255 15 A C 1.468 179.047 177.584 -0.008 0.000 1.099 15 A CA 0.416 52.469 52.037 0.027 0.000 0.801 15 A CB 0.497 19.492 19.000 -0.008 0.000 1.062 15 A HN 0.644 nan 8.150 nan 0.000 0.496 16 T N -3.426 111.100 114.554 -0.047 0.000 3.098 16 T HA 0.564 4.914 4.350 0.000 0.000 0.256 16 T C 0.727 175.392 174.700 -0.057 0.000 0.921 16 T CA 0.848 62.925 62.100 -0.039 0.000 0.916 16 T CB -0.344 68.507 68.868 -0.028 0.000 1.246 16 T HN 1.392 nan 8.240 nan 0.000 0.511 17 A N 1.471 124.239 122.820 -0.086 0.000 3.837 17 A HA 0.837 5.157 4.320 0.000 0.000 0.167 17 A C -0.942 176.574 177.584 -0.113 0.000 0.997 17 A CA -0.835 51.154 52.037 -0.081 0.000 0.865 17 A CB 0.501 19.462 19.000 -0.064 0.000 1.484 17 A HN 0.279 nan 8.150 nan 0.000 0.688 18 N N -1.584 117.056 118.700 -0.100 0.000 2.321 18 N HA 0.618 5.358 4.740 0.000 0.000 0.290 18 N C -0.609 174.839 175.510 -0.104 0.000 1.212 18 N CA -0.041 52.943 53.050 -0.110 0.000 0.767 18 N CB 2.262 40.699 38.487 -0.084 0.000 1.494 18 N HN 0.837 nan 8.380 nan 0.000 0.479 19 A N 0.802 123.553 122.820 -0.116 0.000 2.263 19 A HA 0.709 5.029 4.320 0.000 0.000 0.318 19 A C -0.016 177.494 177.584 -0.122 0.000 1.111 19 A CA -0.541 51.432 52.037 -0.106 0.000 0.901 19 A CB 0.490 19.425 19.000 -0.109 0.000 1.280 19 A HN 0.559 nan 8.150 nan 0.000 0.503 20 L N 0.564 121.712 121.223 -0.126 0.000 2.453 20 L HA 0.294 4.634 4.340 0.000 0.000 0.261 20 L C -1.977 174.618 176.870 -0.458 0.000 1.179 20 L CA -1.734 52.980 54.840 -0.211 0.000 0.813 20 L CB 0.184 42.227 42.059 -0.026 0.000 1.110 20 L HN 0.417 nan 8.230 nan 0.000 0.466 21 P HA -0.090 nan 4.420 nan 0.000 0.267 21 P C -0.639 176.107 177.300 -0.925 0.000 1.195 21 P CA -0.155 62.423 63.100 -0.870 0.000 0.773 21 P CB 0.347 31.438 31.700 -1.014 0.000 0.837 22 L N 5.424 126.315 121.223 -0.554 0.000 2.349 22 L HA 0.384 4.724 4.340 0.000 0.000 0.275 22 L C -2.179 174.434 176.870 -0.429 0.000 1.115 22 L CA -1.920 52.615 54.840 -0.508 0.000 0.820 22 L CB -0.055 41.790 42.059 -0.357 0.000 1.135 22 L HN 0.289 nan 8.230 nan 0.000 0.445 23 P HA 0.077 nan 4.420 nan 0.000 0.270 23 P C -0.439 176.882 177.300 0.036 0.000 1.227 23 P CA 0.059 63.149 63.100 -0.016 0.000 0.788 23 P CB 0.596 32.245 31.700 -0.085 0.000 0.926 24 A N 1.438 124.336 122.820 0.131 0.000 2.169 24 A HA -0.004 4.316 4.320 0.000 0.000 0.212 24 A C 1.581 179.251 177.584 0.143 0.000 1.153 24 A CA 0.771 52.877 52.037 0.115 0.000 0.756 24 A CB -0.960 18.102 19.000 0.103 0.000 0.813 24 A HN 0.374 nan 8.150 nan 0.000 0.471 25 V N -1.545 118.480 119.914 0.186 0.000 3.461 25 V HA -0.010 4.110 4.120 0.000 0.000 0.267 25 V C 1.362 177.631 176.094 0.291 0.000 1.186 25 V CA 0.859 63.283 62.300 0.207 0.000 1.154 25 V CB -0.926 31.016 31.823 0.197 0.000 0.802 25 V HN 0.530 nan 8.190 nan 0.000 0.474 26 F N 0.327 120.285 119.950 0.014 0.000 2.732 26 F HA 0.298 4.825 4.527 0.000 0.000 0.303 26 F C 1.140 176.955 175.800 0.026 0.000 1.110 26 F CA -0.275 57.729 58.000 0.006 0.000 1.355 26 F CB -0.005 38.977 39.000 -0.030 0.000 1.081 26 F HN 0.031 nan 8.300 nan 0.000 0.565 27 S N 0.042 115.852 115.700 0.184 0.000 2.532 27 S HA 0.900 5.370 4.470 0.000 0.000 0.301 27 S C -0.498 174.156 174.600 0.089 0.000 1.083 27 S CA -0.356 57.913 58.200 0.115 0.000 1.025 27 S CB 1.913 65.171 63.200 0.097 0.000 1.056 27 S HN 0.224 nan 8.310 nan 0.000 0.494 28 A N 2.470 125.330 122.820 0.066 0.000 2.621 28 A HA 0.445 4.766 4.320 0.000 0.000 0.308 28 A C -3.319 174.290 177.584 0.041 0.000 0.850 28 A CA -1.237 50.833 52.037 0.054 0.000 0.616 28 A CB -0.733 18.302 19.000 0.059 0.000 1.285 28 A HN 0.547 nan 8.150 nan 0.000 0.384 29 P HA 0.446 nan 4.420 nan 0.000 0.276 29 P C -0.310 177.003 177.300 0.022 0.000 1.230 29 P CA -0.094 63.020 63.100 0.024 0.000 0.776 29 P CB 0.733 32.443 31.700 0.017 0.000 0.888 30 I N 3.201 123.784 120.570 0.022 0.000 2.436 30 I HA 0.153 4.323 4.170 0.000 0.000 0.289 30 I C 0.396 176.524 176.117 0.019 0.000 1.083 30 I CA -0.456 60.856 61.300 0.020 0.000 1.372 30 I CB 0.060 38.073 38.000 0.021 0.000 1.408 30 I HN 0.319 nan 8.210 nan 0.000 0.516 31 R N 9.220 129.732 120.500 0.020 0.000 2.409 31 R HA 0.485 4.825 4.340 0.000 0.000 0.313 31 R C -2.240 174.077 176.300 0.029 0.000 0.953 31 R CA -1.414 54.697 56.100 0.019 0.000 0.849 31 R CB 1.441 31.748 30.300 0.012 0.000 1.171 31 R HN 0.374 nan 8.270 nan 0.000 0.458 32 P HA 0.004 nan 4.420 nan 0.000 0.245 32 P C -0.120 177.224 177.300 0.073 0.000 1.199 32 P CA 0.466 63.596 63.100 0.051 0.000 0.807 32 P CB 0.408 32.135 31.700 0.045 0.000 1.002 33 D N 0.784 121.214 120.400 0.051 0.000 2.123 33 D HA -0.102 4.538 4.640 0.000 0.000 0.200 33 D C 2.015 178.360 176.300 0.075 0.000 0.976 33 D CA 0.781 54.813 54.000 0.053 0.000 0.831 33 D CB -0.685 40.128 40.800 0.021 0.000 0.974 33 D HN 0.190 nan 8.370 nan 0.000 0.469 34 I N 0.862 121.465 120.570 0.055 0.000 2.315 34 I HA -0.198 3.973 4.170 0.000 0.000 0.248 34 I C 2.774 178.936 176.117 0.076 0.000 1.117 34 I CA 0.459 61.792 61.300 0.055 0.000 1.404 34 I CB -0.110 37.910 38.000 0.033 0.000 1.071 34 I HN -0.087 nan 8.210 nan 0.000 0.419 35 V N 0.514 120.474 119.914 0.075 0.000 2.407 35 V HA -0.312 3.808 4.120 0.000 0.000 0.248 35 V C 2.553 178.700 176.094 0.089 0.000 1.055 35 V CA 1.957 64.297 62.300 0.067 0.000 1.049 35 V CB -0.729 31.115 31.823 0.035 0.000 0.662 35 V HN 0.488 nan 8.190 nan 0.000 0.455 36 H N -0.400 118.695 119.070 0.042 0.000 2.395 36 H HA -0.084 4.472 4.556 0.000 0.000 0.299 36 H C 2.343 177.731 175.328 0.101 0.000 1.070 36 H CA 1.982 58.069 56.048 0.065 0.000 1.356 36 H CB -0.030 29.754 29.762 0.037 0.000 1.401 36 H HN 0.404 nan 8.280 nan 0.000 0.524 37 T N 0.398 115.079 114.554 0.213 0.000 2.777 37 T HA -0.081 4.269 4.350 0.000 0.000 0.266 37 T C 2.317 177.065 174.700 0.081 0.000 1.040 37 T CA 1.255 63.438 62.100 0.138 0.000 1.141 37 T CB -0.316 68.607 68.868 0.091 0.000 0.868 37 T HN 0.095 nan 8.240 nan 0.000 0.444 38 V N 0.923 120.881 119.914 0.074 0.000 2.427 38 V HA -0.082 4.038 4.120 0.000 0.000 0.248 38 V C 1.963 178.064 176.094 0.012 0.000 1.051 38 V CA 1.383 63.705 62.300 0.038 0.000 1.048 38 V CB -0.703 31.150 31.823 0.050 0.000 0.666 38 V HN 0.424 nan 8.190 nan 0.000 0.456 39 F N 0.996 120.890 119.950 -0.094 0.000 2.134 39 F HA -0.204 4.323 4.527 0.000 0.000 0.299 39 F C 2.597 178.309 175.800 -0.147 0.000 1.097 39 F CA 2.183 60.096 58.000 -0.145 0.000 1.264 39 F CB -0.377 38.478 39.000 -0.240 0.000 1.001 39 F HN 0.115 nan 8.300 nan 0.000 0.479 40 T N -1.426 113.086 114.554 -0.069 0.000 2.985 40 T HA -0.089 4.262 4.350 0.000 0.000 0.266 40 T C 2.201 176.760 174.700 -0.234 0.000 1.076 40 T CA 1.502 63.512 62.100 -0.149 0.000 1.135 40 T CB -0.345 68.521 68.868 -0.003 0.000 0.890 40 T HN 0.292 nan 8.240 nan 0.000 0.480 41 S N 1.021 116.622 115.700 -0.165 0.000 2.368 41 S HA -0.096 4.374 4.470 0.000 0.000 0.225 41 S C 2.206 176.689 174.600 -0.195 0.000 1.030 41 S CA 1.501 59.605 58.200 -0.160 0.000 0.999 41 S CB -0.453 62.696 63.200 -0.085 0.000 0.844 41 S HN 0.640 nan 8.310 nan 0.000 0.459 42 V N 2.800 122.580 119.914 -0.223 0.000 2.453 42 V HA -0.122 3.998 4.120 0.000 0.000 0.247 42 V C 1.745 177.673 176.094 -0.277 0.000 1.048 42 V CA 1.827 63.991 62.300 -0.227 0.000 1.049 42 V CB -1.291 30.402 31.823 -0.216 0.000 0.672 42 V HN 0.706 nan 8.190 nan 0.000 0.457 43 N N 0.200 118.663 118.700 -0.396 0.000 2.409 43 N HA -0.127 4.613 4.740 0.000 0.000 0.179 43 N C 1.844 177.192 175.510 -0.271 0.000 1.032 43 N CA 0.753 53.584 53.050 -0.366 0.000 0.898 43 N CB -0.283 37.909 38.487 -0.492 0.000 0.971 43 N HN 0.469 nan 8.380 nan 0.000 0.441 44 K N 0.621 120.839 120.400 -0.303 0.000 2.148 44 K HA -0.009 4.311 4.320 0.000 0.000 0.204 44 K C 1.281 177.769 176.600 -0.186 0.000 1.050 44 K CA 0.981 57.072 56.287 -0.327 0.000 0.942 44 K CB -0.025 32.168 32.500 -0.510 0.000 0.724 44 K HN 0.216 nan 8.250 nan 0.000 0.446 45 N N 1.057 119.669 118.700 -0.147 0.000 2.166 45 N HA -0.146 4.594 4.740 0.000 0.000 0.186 45 N C 1.546 177.027 175.510 -0.050 0.000 1.019 45 N CA 1.009 54.012 53.050 -0.078 0.000 0.856 45 N CB -0.019 38.424 38.487 -0.075 0.000 0.993 45 N HN 0.090 nan 8.380 nan 0.000 0.426 46 K N 0.808 121.167 120.400 -0.067 0.000 2.062 46 K HA 0.037 4.357 4.320 0.000 0.000 0.205 46 K C 0.380 176.969 176.600 -0.017 0.000 1.051 46 K CA 0.348 56.612 56.287 -0.039 0.000 0.941 46 K CB 0.101 32.570 32.500 -0.052 0.000 0.719 46 K HN 0.154 nan 8.250 nan 0.000 0.440 47 R N 2.106 122.583 120.500 -0.038 0.000 2.585 47 R HA -0.072 4.268 4.340 0.000 0.000 0.275 47 R C 0.198 176.523 176.300 0.041 0.000 1.018 47 R CA 0.800 56.894 56.100 -0.010 0.000 1.072 47 R CB 0.589 30.859 30.300 -0.049 0.000 0.953 47 R HN 0.335 nan 8.270 nan 0.000 0.419 48 Q N 0.457 120.293 119.800 0.059 0.000 2.869 48 Q HA 0.751 5.091 4.340 0.000 0.000 0.322 48 Q C -1.877 174.163 176.000 0.067 0.000 0.832 48 Q CA -1.001 54.853 55.803 0.084 0.000 0.791 48 Q CB 1.241 30.036 28.738 0.094 0.000 1.412 48 Q HN 0.594 nan 8.270 nan 0.000 0.483 49 A N -0.506 122.356 122.820 0.069 0.000 2.588 49 A HA 0.887 5.207 4.320 0.000 0.000 0.290 49 A C -1.928 175.706 177.584 0.084 0.000 1.136 49 A CA -0.544 51.498 52.037 0.007 0.000 0.681 49 A CB 1.052 20.027 19.000 -0.043 0.000 1.282 49 A HN 1.125 nan 8.150 nan 0.000 0.421 50 Y N -2.959 117.342 120.300 0.002 0.000 2.633 50 Y HA 0.943 5.493 4.550 0.000 0.000 0.339 50 Y C 0.189 176.079 175.900 -0.015 0.000 1.045 50 Y CA -0.514 57.581 58.100 -0.007 0.000 1.098 50 Y CB 1.140 39.584 38.460 -0.028 0.000 1.296 50 Y HN 1.332 nan 8.280 nan 0.000 0.494 51 A N 0.684 123.627 122.820 0.206 0.000 3.508 51 A HA 0.659 4.979 4.320 0.000 0.000 0.169 51 A C -1.242 176.423 177.584 0.135 0.000 0.817 51 A CA 0.085 52.176 52.037 0.091 0.000 1.256 51 A CB 0.186 19.209 19.000 0.038 0.000 2.053 51 A HN 0.875 nan 8.150 nan 0.000 0.825 52 V N 0.592 120.552 119.914 0.077 0.000 3.262 52 V HA 0.728 4.848 4.120 0.000 0.000 0.313 52 V C 0.125 176.254 176.094 0.058 0.000 1.070 52 V CA 0.649 62.985 62.300 0.061 0.000 1.049 52 V CB 1.702 33.549 31.823 0.041 0.000 1.157 52 V HN 1.640 nan 8.190 nan 0.000 0.454 53 S N 1.863 117.587 115.700 0.041 0.000 2.656 53 S HA 0.668 5.138 4.470 0.000 0.000 0.273 53 S C -0.315 174.297 174.600 0.021 0.000 1.168 53 S CA 0.158 58.379 58.200 0.035 0.000 0.817 53 S CB 2.354 65.569 63.200 0.026 0.000 1.146 53 S HN 0.934 nan 8.310 nan 0.000 0.475 54 E N 0.145 120.355 120.200 0.016 0.000 2.876 54 E HA 0.164 4.514 4.350 0.000 0.000 0.286 54 E C -1.266 175.335 176.600 0.001 0.000 1.128 54 E CA -0.245 56.154 56.400 -0.002 0.000 2.071 54 E CB -0.272 29.415 29.700 -0.021 0.000 2.256 54 E HN 0.573 nan 8.360 nan 0.000 1.056 55 K N 1.008 121.417 120.400 0.014 0.000 2.704 55 K HA -0.169 4.151 4.320 0.000 0.000 0.350 55 K C -0.211 176.421 176.600 0.053 0.000 1.643 55 K CA 0.818 57.129 56.287 0.041 0.000 1.294 55 K CB -0.068 32.463 32.500 0.052 0.000 0.827 55 K HN 0.403 nan 8.250 nan 0.000 0.389 56 A N 2.562 125.432 122.820 0.083 0.000 2.604 56 A HA 0.422 4.742 4.320 0.000 0.000 0.248 56 A C 1.042 178.690 177.584 0.106 0.000 1.466 56 A CA 1.166 53.251 52.037 0.081 0.000 1.222 56 A CB -0.747 18.304 19.000 0.085 0.000 0.945 56 A HN 0.864 nan 8.150 nan 0.000 0.600 57 G N -1.038 107.832 108.800 0.116 0.000 3.019 57 G HA2 0.387 4.347 3.960 0.000 0.000 0.125 57 G HA3 0.387 4.347 3.960 0.000 0.000 0.125 57 G C -0.250 174.621 174.900 -0.049 0.000 1.193 57 G CA 0.401 45.609 45.100 0.181 0.000 1.432 57 G HN 1.163 nan 8.290 nan 0.000 0.687 58 H N -0.781 118.023 119.070 -0.443 0.000 6.346 58 H HA 0.041 4.597 4.556 -0.000 0.000 0.895 58 H C 0.819 175.951 175.328 -0.326 0.000 1.981 58 H CA 0.854 56.565 56.048 -0.562 0.000 1.391 58 H CB -0.965 28.707 29.762 -0.150 0.000 4.732 58 H HN 0.393 nan 8.280 nan 0.000 0.698 59 Q N 0.500 119.995 119.800 -0.507 0.000 2.297 59 Q HA 0.243 4.583 4.340 0.000 0.000 0.204 59 Q C -0.241 175.515 176.000 -0.407 0.000 0.962 59 Q CA 1.821 57.413 55.803 -0.353 0.000 0.879 59 Q CB 0.779 29.387 28.738 -0.217 0.000 0.947 59 Q HN 0.514 nan 8.270 nan 0.000 0.462 60 T N 0.050 114.281 114.554 -0.538 0.000 4.307 60 T HA 0.143 4.493 4.350 0.000 0.000 0.313 60 T C -1.444 173.085 174.700 -0.284 0.000 0.710 60 T CA -0.143 61.717 62.100 -0.400 0.000 0.920 60 T CB 0.143 68.663 68.868 -0.579 0.000 1.155 60 T HN 0.207 nan 8.240 nan 0.000 0.468 61 S N 1.901 117.591 115.700 -0.016 0.000 2.562 61 S HA 0.972 5.442 4.470 0.000 0.000 0.275 61 S C 0.279 175.114 174.600 0.392 0.000 1.281 61 S CA -0.237 58.072 58.200 0.181 0.000 1.045 61 S CB 1.960 65.261 63.200 0.169 0.000 0.962 61 S HN 1.141 nan 8.310 nan 0.000 0.503 62 A N 1.882 124.974 122.820 0.453 0.000 2.573 62 A HA 0.802 5.122 4.320 0.000 0.000 0.310 62 A C -0.337 177.491 177.584 0.406 0.000 1.142 62 A CA -0.186 52.126 52.037 0.459 0.000 0.620 62 A CB 0.189 19.399 19.000 0.349 0.000 1.382 62 A HN 0.984 nan 8.150 nan 0.000 0.545 63 E N -2.086 118.293 120.200 0.299 0.000 2.876 63 E HA 0.406 4.756 4.350 0.000 0.000 0.286 63 E C 0.014 176.677 176.600 0.106 0.000 1.128 63 E CA 0.467 56.981 56.400 0.191 0.000 2.071 63 E CB 0.407 30.218 29.700 0.184 0.000 2.256 63 E HN 1.447 nan 8.360 nan 0.000 1.056 64 S N 0.468 116.244 115.700 0.128 0.000 2.828 64 S HA 0.214 4.684 4.470 0.000 0.000 0.149 64 S C -1.715 172.970 174.600 0.142 0.000 0.924 64 S CA -0.413 57.816 58.200 0.049 0.000 1.044 64 S CB -0.369 62.833 63.200 0.003 0.000 1.595 64 S HN 0.527 nan 8.310 nan 0.000 0.454 65 W N 2.795 124.113 121.300 0.030 0.000 2.237 65 W HA 0.564 5.224 4.660 -0.000 0.000 0.420 65 W C 0.219 176.751 176.519 0.022 0.000 0.635 65 W CA -0.831 56.529 57.345 0.026 0.000 2.255 65 W CB -1.195 28.284 29.460 0.031 0.000 1.432 65 W HN 0.647 nan 8.180 nan 0.000 0.643 66 G N 1.742 110.563 108.800 0.036 0.000 2.491 66 G HA2 0.312 4.272 3.960 0.000 0.000 0.238 66 G HA3 0.312 4.272 3.960 0.000 0.000 0.238 66 G C -0.627 174.311 174.900 0.063 0.000 1.277 66 G CA 0.172 45.258 45.100 -0.023 0.000 0.851 66 G HN 0.165 nan 8.290 nan 0.000 0.573 67 T N 0.948 115.526 114.554 0.040 0.000 2.840 67 T HA 0.558 4.908 4.350 0.000 0.000 0.287 67 T C 0.735 175.455 174.700 0.032 0.000 0.991 67 T CA 0.064 62.206 62.100 0.071 0.000 0.964 67 T CB 1.533 70.465 68.868 0.107 0.000 0.954 67 T HN 0.813 nan 8.240 nan 0.000 0.438 68 G N 1.628 110.446 108.800 0.030 0.000 2.594 68 G HA2 0.463 4.423 3.960 0.000 0.000 0.243 68 G HA3 0.463 4.423 3.960 0.000 0.000 0.243 68 G C 0.288 175.197 174.900 0.015 0.000 1.229 68 G CA -0.136 44.973 45.100 0.016 0.000 0.843 68 G HN 0.742 nan 8.290 nan 0.000 0.578 69 R N -0.459 120.045 120.500 0.007 0.000 3.464 69 R HA 0.488 4.828 4.340 0.000 0.000 0.053 69 R C -0.104 176.197 176.300 0.001 0.000 0.786 69 R CA 0.622 56.725 56.100 0.005 0.000 2.479 69 R CB 0.019 30.320 30.300 0.003 0.000 1.406 69 R HN 1.627 nan 8.270 nan 0.000 0.473 70 A N -0.458 122.360 122.820 -0.004 0.000 2.215 70 A HA 0.158 4.478 4.320 0.000 0.000 0.340 70 A C -0.431 177.146 177.584 -0.012 0.000 0.732 70 A CA -0.116 51.917 52.037 -0.008 0.000 0.553 70 A CB -0.270 18.726 19.000 -0.006 0.000 1.572 70 A HN 0.099 nan 8.150 nan 0.000 0.359 71 V N 0.431 120.335 119.914 -0.017 0.000 3.406 71 V HA 0.555 4.676 4.120 0.000 0.000 0.263 71 V C 1.007 177.090 176.094 -0.018 0.000 1.172 71 V CA 2.889 65.179 62.300 -0.017 0.000 1.140 71 V CB -0.202 31.609 31.823 -0.020 0.000 0.784 71 V HN 2.636 nan 8.190 nan 0.000 0.467 72 A N -0.296 122.512 122.820 -0.019 0.000 5.534 72 A HA 0.410 4.730 4.320 0.000 0.000 0.112 72 A C 0.830 178.401 177.584 -0.021 0.000 1.126 72 A CA 0.104 52.130 52.037 -0.019 0.000 1.849 72 A CB -0.230 18.756 19.000 -0.024 0.000 2.644 72 A HN 0.007 nan 8.150 nan 0.000 1.204 73 R N -0.445 120.039 120.500 -0.027 0.000 2.265 73 R HA 0.343 4.683 4.340 0.000 0.000 0.194 73 R C 0.151 176.419 176.300 -0.053 0.000 0.931 73 R CA 0.327 56.405 56.100 -0.035 0.000 1.032 73 R CB 0.100 30.379 30.300 -0.034 0.000 0.980 73 R HN 0.660 nan 8.270 nan 0.000 0.497 74 I N 3.310 123.849 120.570 -0.052 0.000 2.752 74 I HA -0.220 3.950 4.170 0.000 0.000 0.126 74 I C -1.912 174.155 176.117 -0.084 0.000 0.884 74 I CA -0.291 60.971 61.300 -0.064 0.000 2.786 74 I CB 0.728 38.693 38.000 -0.058 0.000 0.573 74 I HN 0.073 nan 8.210 nan 0.000 0.352 75 P HA 0.073 nan 4.420 nan 0.000 0.252 75 P C -0.152 177.102 177.300 -0.076 0.000 1.218 75 P CA 0.297 63.348 63.100 -0.082 0.000 0.807 75 P CB 0.483 32.129 31.700 -0.090 0.000 1.072 76 R N -2.705 117.741 120.500 -0.090 0.000 4.220 76 R HA -0.065 4.275 4.340 0.000 0.000 0.314 76 R C 0.059 176.278 176.300 -0.135 0.000 0.248 76 R CA 0.278 56.303 56.100 -0.126 0.000 1.043 76 R CB -1.783 28.419 30.300 -0.162 0.000 1.220 76 R HN -0.043 nan 8.270 nan 0.000 0.440 77 V N -0.837 118.970 119.914 -0.179 0.000 3.149 77 V HA 0.625 4.745 4.120 0.000 0.000 0.217 77 V C 1.187 177.032 176.094 -0.415 0.000 1.152 77 V CA 2.600 64.777 62.300 -0.205 0.000 1.286 77 V CB 0.625 32.387 31.823 -0.101 0.000 1.179 77 V HN 1.185 nan 8.190 nan 0.000 0.509 78 G N -0.972 107.453 108.800 -0.624 0.000 2.251 78 G HA2 0.159 4.119 3.960 0.000 0.000 0.058 78 G HA3 0.159 4.119 3.960 0.000 0.000 0.058 78 G C 0.419 174.705 174.900 -1.023 0.000 0.922 78 G CA 0.053 44.258 45.100 -1.492 0.000 1.133 78 G HN 1.242 nan 8.290 nan 0.000 0.410 79 G N 0.628 109.046 108.800 -0.637 0.000 2.346 79 G HA2 0.634 4.594 3.960 0.000 0.000 0.275 79 G HA3 0.634 4.594 3.960 0.000 0.000 0.275 79 G C 0.366 175.240 174.900 -0.044 0.000 1.190 79 G CA 1.048 46.131 45.100 -0.028 0.000 1.015 79 G HN 1.895 nan 8.290 nan 0.000 0.441 80 G N 0.406 109.191 108.800 -0.025 0.000 2.093 80 G HA2 0.644 4.604 3.960 0.000 0.000 0.298 80 G HA3 0.644 4.604 3.960 0.000 0.000 0.298 80 G C -0.129 174.792 174.900 0.035 0.000 1.713 80 G CA 0.355 45.470 45.100 0.025 0.000 0.907 80 G HN 2.098 nan 8.290 nan 0.000 0.702 81 G N 1.702 110.514 108.800 0.019 0.000 3.402 81 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 81 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 81 G C 0.804 175.710 174.900 0.010 0.000 0.983 81 G CA 0.966 46.084 45.100 0.029 0.000 0.821 81 G HN 3.032 nan 8.290 nan 0.000 0.500 82 T N -1.278 113.279 114.554 0.005 0.000 3.639 82 T HA 0.232 4.582 4.350 0.000 0.000 0.386 82 T C 1.939 176.637 174.700 -0.004 0.000 0.764 82 T CA 2.253 64.354 62.100 0.002 0.000 1.954 82 T CB -1.630 67.242 68.868 0.006 0.000 1.755 82 T HN 2.573 nan 8.240 nan 0.000 0.715 83 G N 0.229 109.023 108.800 -0.010 0.000 3.354 83 G HA2 0.722 4.682 3.960 0.000 0.000 0.174 83 G HA3 0.722 4.682 3.960 0.000 0.000 0.174 83 G C -0.485 174.406 174.900 -0.016 0.000 1.140 83 G CA -0.563 44.529 45.100 -0.013 0.000 0.897 83 G HN 0.808 nan 8.290 nan 0.000 0.685 84 R N -0.869 119.619 120.500 -0.020 0.000 1.383 84 R HA 0.000 4.340 4.340 0.000 0.000 0.410 84 R C -0.427 175.854 176.300 -0.032 0.000 1.316 84 R CA 0.423 56.507 56.100 -0.026 0.000 1.123 84 R CB -1.765 28.516 30.300 -0.032 0.000 3.323 84 R HN 1.553 nan 8.270 nan 0.000 0.492 85 S N -0.809 114.871 115.700 -0.033 0.000 3.377 85 S HA 0.054 4.524 4.470 0.000 0.000 0.846 85 S C 0.829 175.393 174.600 -0.058 0.000 1.142 85 S CA 0.749 58.920 58.200 -0.048 0.000 1.051 85 S CB -0.438 62.713 63.200 -0.081 0.000 0.704 85 S HN 1.317 nan 8.310 nan 0.000 0.286 86 G N 0.230 108.983 108.800 -0.078 0.000 4.308 86 G HA2 0.148 4.108 3.960 0.000 0.000 0.198 86 G HA3 0.148 4.108 3.960 0.000 0.000 0.198 86 G C 0.336 175.182 174.900 -0.090 0.000 0.980 86 G CA 1.176 46.232 45.100 -0.072 0.000 0.961 86 G HN 0.794 nan 8.290 nan 0.000 0.318 87 Q N -0.221 119.528 119.800 -0.085 0.000 2.741 87 Q HA -0.235 4.106 4.340 0.000 0.000 0.469 87 Q C 1.668 177.662 176.000 -0.010 0.000 0.526 87 Q CA 3.501 59.273 55.803 -0.052 0.000 1.025 87 Q CB -1.116 27.582 28.738 -0.065 0.000 1.575 87 Q HN 2.095 nan 8.270 nan 0.000 1.119 88 G N -2.773 106.018 108.800 -0.016 0.000 2.601 88 G HA2 0.147 4.107 3.960 0.000 0.000 0.224 88 G HA3 0.147 4.107 3.960 0.000 0.000 0.224 88 G C 0.349 175.254 174.900 0.009 0.000 1.171 88 G CA 1.359 46.458 45.100 -0.002 0.000 1.009 88 G HN 1.722 nan 8.290 nan 0.000 0.589 89 A N -2.468 120.370 122.820 0.030 0.000 1.303 89 A HA -0.161 4.159 4.320 0.000 0.000 0.208 89 A C 1.605 179.264 177.584 0.124 0.000 0.554 89 A CA 1.660 53.723 52.037 0.043 0.000 1.109 89 A CB -1.566 17.441 19.000 0.011 0.000 1.465 89 A HN 2.061 nan 8.150 nan 0.000 0.722 90 F N 1.878 121.804 119.950 -0.039 0.000 2.727 90 F HA 0.403 4.930 4.527 0.000 0.000 0.302 90 F C 1.534 177.312 175.800 -0.035 0.000 1.097 90 F CA 0.847 58.834 58.000 -0.022 0.000 1.330 90 F CB 0.340 39.327 39.000 -0.023 0.000 1.084 90 F HN 1.390 nan 8.300 nan 0.000 0.578 91 G N 1.977 110.828 108.800 0.086 0.000 2.907 91 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 91 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 91 G C -1.115 173.694 174.900 -0.151 0.000 1.448 91 G CA -0.459 44.626 45.100 -0.024 0.000 0.911 91 G HN 0.412 nan 8.290 nan 0.000 0.553 92 N N -0.459 118.105 118.700 -0.228 0.000 2.430 92 N HA 0.533 5.273 4.740 0.000 0.000 0.290 92 N C 0.416 175.827 175.510 -0.164 0.000 1.063 92 N CA -0.114 52.841 53.050 -0.158 0.000 0.883 92 N CB 1.696 40.086 38.487 -0.161 0.000 1.465 92 N HN 0.801 nan 8.380 nan 0.000 0.493 93 M N -0.074 119.466 119.600 -0.100 0.000 3.118 93 M HA -0.147 4.333 4.480 0.000 0.000 0.239 93 M C -1.065 175.208 176.300 -0.045 0.000 0.510 93 M CA 0.188 55.442 55.300 -0.077 0.000 0.915 93 M CB -1.414 31.131 32.600 -0.092 0.000 3.243 93 M HN 0.530 nan 8.290 nan 0.000 0.313 94 C N 1.327 120.609 119.300 -0.031 0.000 2.482 94 C HA 0.430 4.890 4.460 0.000 0.000 0.378 94 C C 1.687 176.670 174.990 -0.011 0.000 1.284 94 C CA -0.290 58.722 59.018 -0.010 0.000 1.826 94 C CB 0.259 28.004 27.740 0.008 0.000 2.473 94 C HN 0.402 nan 8.230 nan 0.000 0.562 95 R N 1.706 122.200 120.500 -0.011 0.000 2.432 95 R HA 0.193 4.533 4.340 0.000 0.000 0.260 95 R C 1.437 177.733 176.300 -0.006 0.000 0.935 95 R CA 0.308 56.402 56.100 -0.010 0.000 1.080 95 R CB 0.557 30.849 30.300 -0.013 0.000 1.155 95 R HN 0.923 nan 8.270 nan 0.000 0.531 96 G N -0.278 108.520 108.800 -0.002 0.000 2.529 96 G HA2 0.145 4.105 3.960 0.000 0.000 0.193 96 G HA3 0.145 4.105 3.960 0.000 0.000 0.193 96 G C 0.618 175.521 174.900 0.005 0.000 1.230 96 G CA 0.383 45.482 45.100 -0.001 0.000 0.668 96 G HN 0.259 nan 8.290 nan 0.000 0.665 97 G N 0.897 109.705 108.800 0.013 0.000 2.546 97 G HA2 0.451 4.411 3.960 0.000 0.000 0.239 97 G HA3 0.451 4.411 3.960 0.000 0.000 0.239 97 G C 0.679 175.599 174.900 0.033 0.000 1.476 97 G CA 0.159 45.272 45.100 0.022 0.000 1.064 97 G HN 0.687 nan 8.290 nan 0.000 0.561 98 R N -0.909 119.623 120.500 0.053 0.000 3.213 98 R HA 0.313 4.653 4.340 0.000 0.000 0.284 98 R C 0.701 177.040 176.300 0.064 0.000 1.096 98 R CA 0.566 56.703 56.100 0.063 0.000 1.168 98 R CB -0.475 29.877 30.300 0.087 0.000 1.133 98 R HN 0.650 nan 8.270 nan 0.000 0.540 99 M N -3.478 116.165 119.600 0.072 0.000 2.821 99 M HA 0.499 4.979 4.480 0.000 0.000 0.294 99 M C -0.208 176.183 176.300 0.151 0.000 1.195 99 M CA -0.698 54.652 55.300 0.083 0.000 0.784 99 M CB 0.783 33.417 32.600 0.056 0.000 1.755 99 M HN 0.349 nan 8.290 nan 0.000 0.477 100 F N 0.694 120.618 119.950 -0.044 0.000 2.773 100 F HA 0.603 5.130 4.527 0.000 0.000 0.304 100 F C -0.125 175.618 175.800 -0.095 0.000 1.129 100 F CA -0.698 57.265 58.000 -0.063 0.000 1.378 100 F CB -0.316 38.645 39.000 -0.065 0.000 1.095 100 F HN 0.680 nan 8.300 nan 0.000 0.565 101 A N 0.539 123.341 122.820 -0.031 0.000 2.730 101 A HA 0.381 4.701 4.320 0.000 0.000 0.280 101 A C -2.002 175.508 177.584 -0.122 0.000 1.307 101 A CA -0.665 51.264 52.037 -0.180 0.000 0.933 101 A CB -0.684 18.138 19.000 -0.297 0.000 1.431 101 A HN -0.042 nan 8.150 nan 0.000 0.601 102 P HA -0.171 nan 4.420 nan 0.000 0.135 102 P C 0.426 177.712 177.300 -0.023 0.000 1.238 102 P CA 2.405 65.488 63.100 -0.028 0.000 0.946 102 P CB -0.804 30.888 31.700 -0.013 0.000 1.696 103 T N -1.109 113.421 114.554 -0.040 0.000 0.557 103 T HA -0.152 4.198 4.350 0.000 0.000 0.772 103 T C -0.182 174.500 174.700 -0.030 0.000 0.992 103 T CA 0.305 62.389 62.100 -0.026 0.000 4.067 103 T CB -0.292 68.579 68.868 0.004 0.000 2.297 103 T HN 0.062 nan 8.240 nan 0.000 0.397 104 K N 2.851 123.226 120.400 -0.041 0.000 2.221 104 K HA 0.661 4.981 4.320 0.000 0.000 0.258 104 K C 0.363 177.037 176.600 0.122 0.000 0.944 104 K CA -0.533 55.724 56.287 -0.050 0.000 0.823 104 K CB 2.061 34.448 32.500 -0.189 0.000 1.113 104 K HN 0.651 nan 8.250 nan 0.000 0.431 105 T N 2.556 117.294 114.554 0.307 0.000 4.341 105 T HA 0.237 4.587 4.350 0.000 0.000 0.215 105 T C -0.801 174.085 174.700 0.310 0.000 0.947 105 T CA -0.456 61.806 62.100 0.270 0.000 1.470 105 T CB -0.527 68.450 68.868 0.181 0.000 0.786 105 T HN 0.645 nan 8.240 nan 0.000 0.603 106 W N 1.524 122.828 121.300 0.006 0.000 2.647 106 W HA -0.245 4.415 4.660 -0.000 0.000 0.212 106 W C 0.602 177.116 176.519 -0.008 0.000 0.698 106 W CA 0.638 57.978 57.345 -0.009 0.000 1.043 106 W CB -0.911 28.535 29.460 -0.024 0.000 1.091 106 W HN 0.485 nan 8.180 nan 0.000 0.454 107 R N 1.395 122.048 120.500 0.254 0.000 2.137 107 R HA -0.217 4.124 4.340 0.000 0.000 0.219 107 R C 0.249 176.602 176.300 0.089 0.000 0.736 107 R CA 1.388 57.541 56.100 0.088 0.000 0.550 107 R CB -1.039 29.263 30.300 0.003 0.000 1.568 107 R HN 0.373 nan 8.270 nan 0.000 0.549 108 K N 1.697 122.144 120.400 0.079 0.000 2.379 108 K HA -0.020 4.300 4.320 0.000 0.000 0.284 108 K C 0.357 177.033 176.600 0.126 0.000 1.044 108 K CA -0.053 56.295 56.287 0.100 0.000 0.974 108 K CB 0.367 32.907 32.500 0.067 0.000 0.962 108 K HN 0.341 nan 8.250 nan 0.000 0.474 109 W N 3.902 125.214 121.300 0.020 0.000 4.242 109 W HA 0.022 4.682 4.660 0.000 0.000 0.209 109 W C -0.302 176.221 176.519 0.006 0.000 2.764 109 W CA 1.024 58.376 57.345 0.013 0.000 1.990 109 W CB -0.937 28.530 29.460 0.011 0.000 1.829 109 W HN 0.981 nan 8.180 nan 0.000 0.469 110 N N -0.358 118.510 118.700 0.281 0.000 5.327 110 N HA -0.210 4.530 4.740 0.000 0.000 0.365 110 N C -1.713 173.834 175.510 0.061 0.000 1.191 110 N CA 0.988 54.094 53.050 0.092 0.000 2.668 110 N CB -0.998 37.532 38.487 0.071 0.000 0.533 110 N HN 0.011 nan 8.380 nan 0.000 0.758 111 V N -0.584 119.325 119.914 -0.008 0.000 2.525 111 V HA 0.535 4.655 4.120 0.000 0.000 0.299 111 V C 0.040 176.124 176.094 -0.016 0.000 1.034 111 V CA -0.680 61.620 62.300 0.000 0.000 0.863 111 V CB 1.402 33.214 31.823 -0.018 0.000 0.999 111 V HN 1.044 nan 8.190 nan 0.000 0.423 112 K N 3.656 124.051 120.400 -0.009 0.000 2.295 112 K HA 0.570 4.890 4.320 0.000 0.000 0.270 112 K C -0.351 176.218 176.600 -0.051 0.000 1.011 112 K CA -0.473 55.797 56.287 -0.027 0.000 0.953 112 K CB 1.186 33.673 32.500 -0.023 0.000 0.956 112 K HN 0.567 nan 8.250 nan 0.000 0.477 113 V N 0.400 120.271 119.914 -0.072 0.000 2.350 113 V HA 0.344 4.464 4.120 0.000 0.000 0.276 113 V C -0.492 175.487 176.094 -0.191 0.000 1.028 113 V CA -1.015 61.229 62.300 -0.093 0.000 0.860 113 V CB 0.536 32.319 31.823 -0.066 0.000 0.990 113 V HN 0.708 nan 8.190 nan 0.000 0.453 114 N N 3.283 121.862 118.700 -0.202 0.000 2.513 114 N HA 0.255 4.995 4.740 0.000 0.000 0.274 114 N C 0.979 176.290 175.510 -0.332 0.000 1.189 114 N CA -0.390 52.451 53.050 -0.349 0.000 0.975 114 N CB 0.916 39.302 38.487 -0.168 0.000 1.157 114 N HN 0.737 nan 8.380 nan 0.000 0.465 115 H N 1.099 120.155 119.070 -0.024 0.000 2.357 115 H HA -0.091 4.465 4.556 0.000 0.000 0.301 115 H C 1.494 176.777 175.328 -0.075 0.000 1.082 115 H CA 1.171 57.188 56.048 -0.052 0.000 1.342 115 H CB -0.023 29.700 29.762 -0.066 0.000 1.389 115 H HN 0.639 nan 8.280 nan 0.000 0.511 116 N N 1.707 120.415 118.700 0.013 0.000 2.142 116 N HA -0.160 4.580 4.740 0.000 0.000 0.186 116 N C 1.599 177.089 175.510 -0.032 0.000 1.023 116 N CA 1.037 54.047 53.050 -0.066 0.000 0.852 116 N CB -0.446 38.060 38.487 0.033 0.000 0.998 116 N HN 0.422 nan 8.380 nan 0.000 0.424 117 E N 0.568 120.819 120.200 0.085 0.000 2.152 117 E HA -0.044 4.306 4.350 0.000 0.000 0.192 117 E C 2.000 178.661 176.600 0.101 0.000 0.983 117 E CA 0.596 57.094 56.400 0.164 0.000 0.818 117 E CB 0.075 29.827 29.700 0.087 0.000 0.758 117 E HN 0.322 nan 8.360 nan 0.000 0.467 118 K N 1.390 121.803 120.400 0.020 0.000 2.097 118 K HA -0.147 4.174 4.320 0.000 0.000 0.205 118 K C 2.068 178.673 176.600 0.008 0.000 1.050 118 K CA 1.142 57.435 56.287 0.011 0.000 0.938 118 K CB 0.070 32.565 32.500 -0.008 0.000 0.718 118 K HN 0.108 nan 8.250 nan 0.000 0.442 119 R N -1.358 119.113 120.500 -0.048 0.000 2.240 119 R HA -0.048 4.292 4.340 0.000 0.000 0.203 119 R C 1.572 177.821 176.300 -0.084 0.000 1.011 119 R CA 0.617 56.665 56.100 -0.087 0.000 1.007 119 R CB -0.435 29.773 30.300 -0.154 0.000 0.911 119 R HN 0.084 nan 8.270 nan 0.000 0.468 120 Y N 1.590 121.903 120.300 0.020 0.000 2.286 120 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 120 Y C 2.778 178.691 175.900 0.022 0.000 1.124 120 Y CA 0.861 58.974 58.100 0.022 0.000 1.178 120 Y CB -0.388 38.083 38.460 0.019 0.000 1.010 120 Y HN 0.192 nan 8.280 nan 0.000 0.536 121 A N -0.202 122.725 122.820 0.178 0.000 1.898 121 A HA -0.191 4.129 4.320 0.000 0.000 0.216 121 A C 2.338 179.972 177.584 0.084 0.000 1.181 121 A CA 2.368 54.471 52.037 0.111 0.000 0.620 121 A CB -1.293 17.753 19.000 0.076 0.000 0.819 121 A HN 0.495 nan 8.150 nan 0.000 0.442 122 T N -2.031 112.565 114.554 0.071 0.000 2.777 122 T HA 0.104 4.454 4.350 0.000 0.000 0.266 122 T C 1.980 176.722 174.700 0.070 0.000 1.040 122 T CA 1.531 63.668 62.100 0.063 0.000 1.141 122 T CB -0.591 68.307 68.868 0.050 0.000 0.868 122 T HN 0.526 nan 8.240 nan 0.000 0.444 123 A N 2.379 125.247 122.820 0.081 0.000 1.898 123 A HA -0.028 4.292 4.320 0.000 0.000 0.216 123 A C 2.749 180.380 177.584 0.079 0.000 1.181 123 A CA 2.210 54.300 52.037 0.088 0.000 0.620 123 A CB -1.098 17.970 19.000 0.114 0.000 0.819 123 A HN 0.737 nan 8.150 nan 0.000 0.442 124 S N 0.120 115.873 115.700 0.089 0.000 2.383 124 S HA 0.091 4.561 4.470 0.000 0.000 0.227 124 S C 2.082 176.701 174.600 0.032 0.000 1.026 124 S CA 1.188 59.425 58.200 0.062 0.000 0.981 124 S CB -0.615 62.625 63.200 0.066 0.000 0.818 124 S HN 0.842 nan 8.310 nan 0.000 0.472 125 A N 1.933 124.776 122.820 0.037 0.000 1.898 125 A HA 0.163 4.483 4.320 0.000 0.000 0.216 125 A C 2.201 179.782 177.584 -0.005 0.000 1.181 125 A CA 1.286 53.338 52.037 0.025 0.000 0.620 125 A CB -0.781 18.246 19.000 0.045 0.000 0.819 125 A HN 0.565 nan 8.150 nan 0.000 0.442 126 I N -0.367 120.194 120.570 -0.016 0.000 2.394 126 I HA -0.208 3.962 4.170 0.000 0.000 0.251 126 I C 2.650 178.554 176.117 -0.356 0.000 1.136 126 I CA 0.949 62.175 61.300 -0.123 0.000 1.425 126 I CB -0.111 37.877 38.000 -0.019 0.000 1.079 126 I HN 0.342 nan 8.210 nan 0.000 0.425 127 A N 0.260 122.984 122.820 -0.161 0.000 2.208 127 A HA 0.259 4.579 4.320 0.000 0.000 0.209 127 A C 2.154 179.676 177.584 -0.103 0.000 1.161 127 A CA 1.041 53.001 52.037 -0.128 0.000 0.782 127 A CB -0.342 18.656 19.000 -0.004 0.000 0.816 127 A HN 0.372 nan 8.150 nan 0.000 0.477 128 A N -0.475 122.295 122.820 -0.084 0.000 2.308 128 A HA 0.241 4.561 4.320 0.000 0.000 0.217 128 A C 1.791 179.360 177.584 -0.024 0.000 1.216 128 A CA 1.204 53.222 52.037 -0.031 0.000 0.864 128 A CB -0.596 18.400 19.000 -0.006 0.000 0.902 128 A HN 0.548 nan 8.150 nan 0.000 0.499 129 T N -4.474 110.032 114.554 -0.081 0.000 3.069 129 T HA 0.417 4.767 4.350 0.000 0.000 0.252 129 T C 1.230 175.956 174.700 0.043 0.000 1.053 129 T CA 0.755 62.864 62.100 0.013 0.000 0.964 129 T CB 0.279 69.221 68.868 0.123 0.000 1.005 129 T HN 0.376 nan 8.240 nan 0.000 0.532 130 A N 0.934 123.731 122.820 -0.038 0.000 2.345 130 A HA 0.634 4.954 4.320 0.000 0.000 0.225 130 A C 1.077 178.735 177.584 0.123 0.000 1.243 130 A CA -0.304 51.789 52.037 0.092 0.000 0.875 130 A CB -0.268 18.794 19.000 0.103 0.000 0.929 130 A HN 0.395 nan 8.150 nan 0.000 0.502 131 V N -1.886 118.083 119.914 0.092 0.000 4.129 131 V HA 0.724 4.844 4.120 0.000 0.000 0.269 131 V C 1.489 177.638 176.094 0.092 0.000 1.086 131 V CA 0.387 62.735 62.300 0.080 0.000 0.790 131 V CB 0.700 32.559 31.823 0.059 0.000 1.195 131 V HN 0.443 nan 8.190 nan 0.000 0.397 132 A N -0.735 122.127 122.820 0.070 0.000 1.428 132 A HA 0.108 4.428 4.320 0.000 0.000 0.209 132 A C 1.663 179.267 177.584 0.034 0.000 1.887 132 A CA 0.827 52.899 52.037 0.059 0.000 1.545 132 A CB -0.954 18.075 19.000 0.049 0.000 1.456 132 A HN 0.879 nan 8.150 nan 0.000 0.330 133 S N 0.517 116.234 115.700 0.028 0.000 2.496 133 S HA 0.185 4.656 4.470 0.000 0.000 0.224 133 S C 1.484 176.094 174.600 0.017 0.000 0.996 133 S CA 0.952 59.160 58.200 0.014 0.000 0.927 133 S CB -0.400 62.807 63.200 0.011 0.000 0.774 133 S HN 0.379 nan 8.310 nan 0.000 0.524 134 L N 1.155 122.398 121.223 0.033 0.000 2.478 134 L HA 0.114 4.454 4.340 0.000 0.000 0.223 134 L C 2.199 179.103 176.870 0.058 0.000 1.140 134 L CA 0.123 54.985 54.840 0.038 0.000 0.842 134 L CB -0.464 41.622 42.059 0.045 0.000 0.953 134 L HN 0.202 nan 8.230 nan 0.000 0.452 135 V N -0.198 119.762 119.914 0.076 0.000 2.343 135 V HA -0.274 3.846 4.120 0.000 0.000 0.247 135 V C 2.403 178.575 176.094 0.130 0.000 1.051 135 V CA 1.317 63.703 62.300 0.143 0.000 1.036 135 V CB -0.282 31.557 31.823 0.027 0.000 0.654 135 V HN 0.338 nan 8.190 nan 0.000 0.451 136 L N 0.084 121.323 121.223 0.026 0.000 2.093 136 L HA -0.089 4.251 4.340 0.000 0.000 0.208 136 L C 2.640 179.498 176.870 -0.021 0.000 1.085 136 L CA 2.371 57.208 54.840 -0.005 0.000 0.755 136 L CB -1.445 40.597 42.059 -0.027 0.000 0.904 136 L HN 0.385 nan 8.230 nan 0.000 0.435 137 A N -0.211 122.598 122.820 -0.019 0.000 1.933 137 A HA -0.246 4.074 4.320 0.000 0.000 0.218 137 A C 2.455 179.999 177.584 -0.066 0.000 1.175 137 A CA 1.643 53.659 52.037 -0.035 0.000 0.628 137 A CB -0.536 18.453 19.000 -0.019 0.000 0.814 137 A HN 0.422 nan 8.150 nan 0.000 0.444 138 R N -0.546 119.907 120.500 -0.079 0.000 2.081 138 R HA 0.050 4.390 4.340 0.000 0.000 0.235 138 R C 0.875 177.025 176.300 -0.249 0.000 1.131 138 R CA 1.424 57.434 56.100 -0.151 0.000 0.960 138 R CB -0.302 29.883 30.300 -0.191 0.000 0.856 138 R HN 0.889 nan 8.270 nan 0.000 0.436 139 G N 0.871 109.507 108.800 -0.272 0.000 2.743 139 G HA2 -0.050 3.910 3.960 0.000 0.000 0.192 139 G HA3 -0.050 3.910 3.960 0.000 0.000 0.192 139 G C -1.451 173.327 174.900 -0.203 0.000 1.077 139 G CA -0.194 44.787 45.100 -0.199 0.000 0.956 139 G HN 0.695 nan 8.290 nan 0.000 0.556 140 H N -1.757 117.284 119.070 -0.049 0.000 3.064 140 H HA 0.867 5.423 4.556 0.000 0.000 0.352 140 H C -0.825 174.417 175.328 -0.144 0.000 1.260 140 H CA -1.401 54.612 56.048 -0.059 0.000 1.160 140 H CB 1.050 30.819 29.762 0.012 0.000 1.879 140 H HN 0.228 nan 8.280 nan 0.000 0.544 141 R N 1.419 121.903 120.500 -0.026 0.000 2.494 141 R HA 0.660 5.000 4.340 0.000 0.000 0.305 141 R C -1.630 174.526 176.300 -0.239 0.000 0.959 141 R CA -0.941 55.094 56.100 -0.109 0.000 0.864 141 R CB 1.802 32.074 30.300 -0.046 0.000 1.159 141 R HN 0.584 nan 8.270 nan 0.000 0.446 142 V N 4.677 124.419 119.914 -0.286 0.000 2.525 142 V HA 0.286 4.406 4.120 0.000 0.000 0.299 142 V C 0.722 176.729 176.094 -0.145 0.000 1.034 142 V CA -0.650 61.458 62.300 -0.320 0.000 0.863 142 V CB 1.963 33.464 31.823 -0.538 0.000 0.999 142 V HN 0.698 nan 8.190 nan 0.000 0.423 143 E N 2.223 122.381 120.200 -0.070 0.000 2.075 143 E HA 0.004 4.354 4.350 0.000 0.000 0.190 143 E C 0.950 177.532 176.600 -0.030 0.000 0.969 143 E CA 0.344 56.722 56.400 -0.036 0.000 0.815 143 E CB 0.311 30.006 29.700 -0.009 0.000 0.776 143 E HN 0.637 nan 8.360 nan 0.000 0.457 144 K N 1.540 121.930 120.400 -0.016 0.000 2.414 144 K HA 0.162 4.482 4.320 0.000 0.000 0.272 144 K C 0.007 176.596 176.600 -0.018 0.000 0.993 144 K CA 0.044 56.325 56.287 -0.010 0.000 0.964 144 K CB 0.409 32.915 32.500 0.010 0.000 0.925 144 K HN 0.076 nan 8.250 nan 0.000 0.487 145 I N 3.874 124.431 120.570 -0.022 0.000 2.619 145 I HA 0.494 4.665 4.170 0.000 0.000 0.292 145 I C -2.615 173.481 176.117 -0.036 0.000 1.100 145 I CA -1.615 59.673 61.300 -0.021 0.000 1.043 145 I CB 2.380 40.371 38.000 -0.015 0.000 1.239 145 I HN 0.714 nan 8.210 nan 0.000 0.420 146 P HA 0.273 nan 4.420 nan 0.000 0.231 146 P C -0.991 176.295 177.300 -0.025 0.000 1.164 146 P CA 0.838 63.927 63.100 -0.018 0.000 0.760 146 P CB 0.183 31.882 31.700 -0.002 0.000 1.586 147 E N -0.178 120.010 120.200 -0.020 0.000 2.271 147 E HA -0.212 4.138 4.350 0.000 0.000 0.223 147 E C -0.872 175.764 176.600 0.060 0.000 1.223 147 E CA 0.085 56.474 56.400 -0.019 0.000 0.704 147 E CB -2.354 27.150 29.700 -0.328 0.000 1.194 147 E HN 0.363 nan 8.360 nan 0.000 0.375 148 I N 0.985 121.615 120.570 0.100 0.000 2.689 148 I HA 0.401 4.572 4.170 0.000 0.000 0.299 148 I C -1.808 174.430 176.117 0.201 0.000 1.059 148 I CA -2.729 58.662 61.300 0.152 0.000 1.055 148 I CB 1.414 39.486 38.000 0.121 0.000 1.243 148 I HN 0.078 nan 8.210 nan 0.000 0.425 149 P HA 0.040 nan 4.420 nan 0.000 0.266 149 P C -0.757 176.761 177.300 0.363 0.000 1.193 149 P CA 0.057 63.381 63.100 0.373 0.000 0.770 149 P CB 0.367 32.405 31.700 0.563 0.000 0.836 150 L N 1.403 122.785 121.223 0.264 0.000 2.499 150 L HA 0.161 4.501 4.340 0.000 0.000 0.281 150 L C 0.468 177.474 176.870 0.227 0.000 1.234 150 L CA -0.089 54.857 54.840 0.176 0.000 0.839 150 L CB -0.014 42.084 42.059 0.064 0.000 1.104 150 L HN 0.153 nan 8.230 nan 0.000 0.500 151 V N 2.907 122.930 119.914 0.182 0.000 2.709 151 V HA 0.630 4.750 4.120 0.000 0.000 0.308 151 V C -0.090 176.075 176.094 0.119 0.000 1.062 151 V CA -0.538 61.869 62.300 0.180 0.000 0.901 151 V CB 2.264 34.188 31.823 0.167 0.000 1.003 151 V HN 0.530 nan 8.190 nan 0.000 0.425 152 V N 1.610 121.557 119.914 0.055 0.000 3.167 152 V HA 0.595 4.715 4.120 0.000 0.000 0.310 152 V C 0.063 176.114 176.094 -0.073 0.000 1.207 152 V CA -0.666 61.632 62.300 -0.003 0.000 1.059 152 V CB 2.534 34.339 31.823 -0.030 0.000 1.079 152 V HN 0.838 nan 8.190 nan 0.000 0.446 153 S N 0.105 115.747 115.700 -0.097 0.000 2.655 153 S HA 0.189 4.659 4.470 0.000 0.000 0.265 153 S C 1.226 175.660 174.600 -0.275 0.000 1.240 153 S CA 0.404 58.520 58.200 -0.139 0.000 0.986 153 S CB 1.297 64.449 63.200 -0.079 0.000 0.985 153 S HN 0.978 nan 8.310 nan 0.000 0.562 154 T N 0.468 114.864 114.554 -0.263 0.000 3.072 154 T HA -0.058 4.292 4.350 0.000 0.000 0.266 154 T C 0.728 175.385 174.700 -0.072 0.000 1.127 154 T CA 0.889 62.825 62.100 -0.273 0.000 1.107 154 T CB -0.552 68.287 68.868 -0.048 0.000 0.910 154 T HN 0.443 nan 8.240 nan 0.000 0.513 155 D N 1.152 121.517 120.400 -0.058 0.000 2.348 155 D HA -0.014 4.626 4.640 0.000 0.000 0.216 155 D C 2.020 178.319 176.300 -0.001 0.000 0.970 155 D CA 0.080 54.074 54.000 -0.011 0.000 0.889 155 D CB -0.114 40.678 40.800 -0.013 0.000 0.912 155 D HN 0.344 nan 8.370 nan 0.000 0.524 156 L N 1.378 122.586 121.223 -0.025 0.000 2.131 156 L HA -0.141 4.199 4.340 0.000 0.000 0.210 156 L C 2.114 179.017 176.870 0.055 0.000 1.092 156 L CA 1.622 56.460 54.840 -0.003 0.000 0.759 156 L CB -0.304 41.728 42.059 -0.046 0.000 0.903 156 L HN -0.013 nan 8.230 nan 0.000 0.435 157 E N -0.140 120.128 120.200 0.113 0.000 2.047 157 E HA -0.167 4.183 4.350 0.000 0.000 0.191 157 E C 2.003 178.647 176.600 0.073 0.000 0.987 157 E CA 1.564 58.044 56.400 0.133 0.000 0.799 157 E CB 0.199 30.018 29.700 0.199 0.000 0.752 157 E HN 0.486 nan 8.360 nan 0.000 0.449 158 S N 1.275 117.009 115.700 0.058 0.000 2.368 158 S HA -0.085 4.385 4.470 0.000 0.000 0.225 158 S C 1.521 176.138 174.600 0.028 0.000 1.030 158 S CA 0.561 58.785 58.200 0.040 0.000 0.999 158 S CB -0.390 62.829 63.200 0.033 0.000 0.844 158 S HN 0.474 nan 8.310 nan 0.000 0.459 159 I N 2.302 122.887 120.570 0.024 0.000 2.775 159 I HA -0.114 4.056 4.170 0.000 0.000 0.290 159 I C 0.682 176.810 176.117 0.018 0.000 1.203 159 I CA 0.230 61.541 61.300 0.018 0.000 1.433 159 I CB 0.334 38.343 38.000 0.015 0.000 1.354 159 I HN 0.276 nan 8.210 nan 0.000 0.579 160 Q N 3.149 122.958 119.800 0.014 0.000 1.898 160 Q HA -0.244 4.096 4.340 0.000 0.000 0.267 160 Q C -0.182 175.823 176.000 0.009 0.000 2.280 160 Q CA 1.460 57.270 55.803 0.011 0.000 0.861 160 Q CB -1.382 27.362 28.738 0.011 0.000 1.958 160 Q HN 0.761 nan 8.270 nan 0.000 0.508 161 K N 2.281 122.686 120.400 0.009 0.000 2.436 161 K HA 0.239 4.559 4.320 0.000 0.000 0.275 161 K C 1.460 178.065 176.600 0.009 0.000 0.999 161 K CA 1.017 57.309 56.287 0.009 0.000 0.980 161 K CB 0.200 32.705 32.500 0.008 0.000 0.919 161 K HN 0.464 nan 8.250 nan 0.000 0.484 162 T N 1.814 116.374 114.554 0.009 0.000 2.821 162 T HA -0.099 4.251 4.350 0.000 0.000 0.267 162 T C 1.184 175.892 174.700 0.014 0.000 1.046 162 T CA 1.151 63.257 62.100 0.010 0.000 1.139 162 T CB -0.052 68.822 68.868 0.009 0.000 0.871 162 T HN 0.360 nan 8.240 nan 0.000 0.454 163 K N 0.961 121.369 120.400 0.013 0.000 2.366 163 K HA 0.108 4.428 4.320 0.000 0.000 0.198 163 K C 1.995 178.604 176.600 0.015 0.000 1.044 163 K CA 0.563 56.859 56.287 0.016 0.000 0.973 163 K CB 0.009 32.517 32.500 0.012 0.000 0.767 163 K HN 0.251 nan 8.250 nan 0.000 0.475 164 E N -0.450 119.757 120.200 0.012 0.000 2.442 164 E HA 0.110 4.460 4.350 0.000 0.000 0.195 164 E C 1.527 178.134 176.600 0.012 0.000 1.030 164 E CA 0.527 56.933 56.400 0.010 0.000 0.869 164 E CB 0.165 29.870 29.700 0.008 0.000 0.857 164 E HN 0.281 nan 8.360 nan 0.000 0.505 165 A N 0.193 123.022 122.820 0.016 0.000 1.897 165 A HA -0.103 4.218 4.320 0.000 0.000 0.215 165 A C 2.252 179.856 177.584 0.034 0.000 1.181 165 A CA 1.052 53.099 52.037 0.017 0.000 0.620 165 A CB -0.431 18.577 19.000 0.013 0.000 0.821 165 A HN 0.152 nan 8.150 nan 0.000 0.443 166 V N -0.050 119.891 119.914 0.045 0.000 2.427 166 V HA -0.204 3.916 4.120 0.000 0.000 0.248 166 V C 2.983 179.107 176.094 0.051 0.000 1.051 166 V CA 1.772 64.119 62.300 0.079 0.000 1.048 166 V CB -1.248 30.621 31.823 0.076 0.000 0.666 166 V HN 0.578 nan 8.190 nan 0.000 0.456 167 A N 0.070 122.903 122.820 0.021 0.000 1.969 167 A HA -0.024 4.296 4.320 0.000 0.000 0.218 167 A C 2.396 179.983 177.584 0.005 0.000 1.169 167 A CA 1.854 53.893 52.037 0.003 0.000 0.635 167 A CB -0.598 18.402 19.000 0.001 0.000 0.810 167 A HN 0.550 nan 8.150 nan 0.000 0.445 168 A N -0.359 122.469 122.820 0.013 0.000 1.897 168 A HA 0.064 4.384 4.320 0.000 0.000 0.215 168 A C 2.074 179.670 177.584 0.021 0.000 1.181 168 A CA 1.300 53.343 52.037 0.009 0.000 0.620 168 A CB -0.472 18.528 19.000 0.001 0.000 0.821 168 A HN 0.448 nan 8.150 nan 0.000 0.443 169 L N -0.350 120.907 121.223 0.056 0.000 2.313 169 L HA -0.137 4.203 4.340 0.000 0.000 0.214 169 L C 2.471 179.421 176.870 0.134 0.000 1.119 169 L CA 1.465 56.373 54.840 0.113 0.000 0.809 169 L CB -0.281 41.898 42.059 0.201 0.000 0.933 169 L HN 0.554 nan 8.230 nan 0.000 0.449 170 K N 0.625 121.039 120.400 0.024 0.000 2.097 170 K HA -0.049 4.271 4.320 0.000 0.000 0.205 170 K C 1.964 178.548 176.600 -0.027 0.000 1.050 170 K CA 1.396 57.626 56.287 -0.095 0.000 0.938 170 K CB -0.575 31.820 32.500 -0.175 0.000 0.718 170 K HN 0.077 nan 8.250 nan 0.000 0.442 171 A N 1.416 124.234 122.820 -0.003 0.000 1.898 171 A HA -0.060 4.260 4.320 0.000 0.000 0.216 171 A C 2.386 179.981 177.584 0.018 0.000 1.181 171 A CA 1.730 53.770 52.037 0.004 0.000 0.620 171 A CB -0.872 18.133 19.000 0.008 0.000 0.819 171 A HN 0.296 nan 8.150 nan 0.000 0.442 172 V N -2.493 117.442 119.914 0.035 0.000 3.129 172 V HA 0.325 4.445 4.120 0.000 0.000 0.259 172 V C 1.497 177.664 176.094 0.121 0.000 1.116 172 V CA 0.187 62.519 62.300 0.054 0.000 1.127 172 V CB -1.994 29.836 31.823 0.012 0.000 0.742 172 V HN 1.158 nan 8.190 nan 0.000 0.474 173 G N 1.286 110.156 108.800 0.117 0.000 2.142 173 G HA2 0.108 4.068 3.960 0.000 0.000 0.255 173 G HA3 0.108 4.068 3.960 0.000 0.000 0.255 173 G C 0.749 175.737 174.900 0.147 0.000 0.803 173 G CA 0.702 45.877 45.100 0.126 0.000 1.195 173 G HN 2.114 nan 8.290 nan 0.000 0.366 174 A N 0.495 123.450 122.820 0.225 0.000 6.048 174 A HA 0.026 4.346 4.320 0.000 0.000 0.289 174 A C 1.189 178.906 177.584 0.221 0.000 1.956 174 A CA 2.609 54.820 52.037 0.290 0.000 0.733 174 A CB -1.170 18.018 19.000 0.313 0.000 1.204 174 A HN 2.895 nan 8.150 nan 0.000 0.387 175 H N -3.638 115.482 119.070 0.083 0.000 4.773 175 H HA -0.216 4.340 4.556 0.000 0.000 0.067 175 H C 1.751 177.103 175.328 0.040 0.000 0.606 175 H CA 3.303 59.377 56.048 0.044 0.000 0.950 175 H CB -1.780 28.000 29.762 0.029 0.000 0.425 175 H HN 1.179 nan 8.280 nan 0.000 0.800 176 S N 0.009 115.740 115.700 0.052 0.000 2.419 176 S HA -0.127 4.343 4.470 0.000 0.000 0.233 176 S C 1.594 176.186 174.600 -0.012 0.000 1.016 176 S CA 1.324 59.531 58.200 0.011 0.000 0.974 176 S CB -0.298 62.938 63.200 0.060 0.000 0.786 176 S HN 0.616 nan 8.310 nan 0.000 0.492 177 D N 1.176 121.593 120.400 0.028 0.000 2.144 177 D HA -0.054 4.586 4.640 0.000 0.000 0.199 177 D C 1.455 177.768 176.300 0.023 0.000 0.984 177 D CA 0.831 54.864 54.000 0.054 0.000 0.834 177 D CB -0.107 40.779 40.800 0.143 0.000 0.955 177 D HN 0.241 nan 8.370 nan 0.000 0.465 178 L N -0.169 121.036 121.223 -0.031 0.000 2.418 178 L HA 0.102 4.442 4.340 0.000 0.000 0.218 178 L C 2.040 178.855 176.870 -0.092 0.000 1.125 178 L CA 0.388 55.192 54.840 -0.060 0.000 0.835 178 L CB -0.129 41.877 42.059 -0.088 0.000 0.953 178 L HN 0.109 nan 8.230 nan 0.000 0.454 179 L N -0.489 120.661 121.223 -0.121 0.000 2.240 179 L HA -0.104 4.236 4.340 0.000 0.000 0.211 179 L C 2.554 179.392 176.870 -0.053 0.000 1.106 179 L CA 0.794 55.574 54.840 -0.100 0.000 0.793 179 L CB -0.464 41.533 42.059 -0.104 0.000 0.927 179 L HN 0.273 nan 8.230 nan 0.000 0.446 180 K N 0.650 121.028 120.400 -0.037 0.000 2.097 180 K HA -0.131 4.189 4.320 0.000 0.000 0.206 180 K C 1.930 178.512 176.600 -0.030 0.000 1.049 180 K CA 1.241 57.512 56.287 -0.026 0.000 0.933 180 K CB 0.111 32.605 32.500 -0.010 0.000 0.717 180 K HN 0.112 nan 8.250 nan 0.000 0.442 181 V N 1.951 121.850 119.914 -0.025 0.000 2.667 181 V HA -0.172 3.948 4.120 0.000 0.000 0.252 181 V C 1.429 177.504 176.094 -0.032 0.000 1.065 181 V CA 1.142 63.427 62.300 -0.026 0.000 1.083 181 V CB -0.428 31.387 31.823 -0.014 0.000 0.692 181 V HN 0.375 nan 8.190 nan 0.000 0.468 182 L N -1.169 120.033 121.223 -0.035 0.000 2.968 182 L HA 0.506 4.846 4.340 0.000 0.000 0.235 182 L C 0.071 176.924 176.870 -0.028 0.000 1.323 182 L CA 0.537 55.359 54.840 -0.030 0.000 1.159 182 L CB -0.766 41.275 42.059 -0.030 0.000 1.523 182 L HN 0.006 nan 8.230 nan 0.000 0.468 183 K N -0.535 119.846 120.400 -0.032 0.000 2.501 183 K HA 0.533 4.853 4.320 0.000 0.000 0.252 183 K C -0.613 175.963 176.600 -0.040 0.000 0.934 183 K CA -0.480 55.789 56.287 -0.030 0.000 0.797 183 K CB 1.913 34.396 32.500 -0.029 0.000 1.270 183 K HN 0.117 nan 8.250 nan 0.000 0.431 184 S N 3.933 119.615 115.700 -0.030 0.000 2.509 184 S HA -0.014 4.456 4.470 0.000 0.000 0.287 184 S C 0.741 175.309 174.600 -0.053 0.000 1.248 184 S CA -0.150 58.030 58.200 -0.033 0.000 1.089 184 S CB 0.586 63.784 63.200 -0.002 0.000 0.900 184 S HN 0.538 nan 8.310 nan 0.000 0.496 185 K N 2.926 123.263 120.400 -0.105 0.000 2.872 185 K HA -0.318 4.002 4.320 0.000 0.000 0.194 185 K C 1.692 178.170 176.600 -0.203 0.000 0.974 185 K CA 1.734 57.898 56.287 -0.204 0.000 0.829 185 K CB -0.384 31.977 32.500 -0.232 0.000 1.254 185 K HN 0.632 nan 8.250 nan 0.000 0.538 186 K N 0.898 121.233 120.400 -0.109 0.000 2.032 186 K HA -0.119 4.201 4.320 0.000 0.000 0.209 186 K C 1.220 177.791 176.600 -0.047 0.000 1.048 186 K CA 1.157 57.398 56.287 -0.075 0.000 0.927 186 K CB -0.042 32.434 32.500 -0.040 0.000 0.712 186 K HN 0.131 nan 8.250 nan 0.000 0.441 187 L N -1.025 120.193 121.223 -0.008 0.000 6.476 187 L HA -0.346 3.994 4.340 0.000 0.000 0.054 187 L C -0.066 176.871 176.870 0.112 0.000 1.587 187 L CA 1.053 55.935 54.840 0.070 0.000 1.801 187 L CB -0.686 41.457 42.059 0.141 0.000 2.579 187 L HN 0.377 nan 8.230 nan 0.000 1.000 188 R N 0.263 120.895 120.500 0.219 0.000 2.473 188 R HA 0.631 4.971 4.340 0.000 0.000 0.303 188 R C -0.521 175.931 176.300 0.254 0.000 1.002 188 R CA -0.013 56.196 56.100 0.180 0.000 0.884 188 R CB 1.561 31.941 30.300 0.133 0.000 1.173 188 R HN 0.602 nan 8.270 nan 0.000 0.464 189 A N 1.915 124.852 122.820 0.194 0.000 2.351 189 A HA 0.634 4.954 4.320 0.000 0.000 0.257 189 A C 0.895 178.550 177.584 0.118 0.000 1.087 189 A CA 0.209 52.362 52.037 0.193 0.000 0.798 189 A CB 0.610 19.702 19.000 0.154 0.000 1.033 189 A HN 0.745 nan 8.150 nan 0.000 0.488 190 G N 0.070 108.924 108.800 0.090 0.000 3.311 190 G HA2 0.187 4.147 3.960 0.000 0.000 0.169 190 G HA3 0.187 4.147 3.960 0.000 0.000 0.169 190 G C 0.850 175.792 174.900 0.069 0.000 1.852 190 G CA 0.032 45.162 45.100 0.049 0.000 1.010 190 G HN 0.679 nan 8.290 nan 0.000 0.530 191 K N 0.201 120.635 120.400 0.057 0.000 2.366 191 K HA 0.042 4.362 4.320 0.000 0.000 0.198 191 K C 2.272 178.927 176.600 0.092 0.000 1.044 191 K CA 0.569 56.900 56.287 0.074 0.000 0.973 191 K CB 0.066 32.591 32.500 0.043 0.000 0.767 191 K HN 0.339 nan 8.250 nan 0.000 0.475 192 G N 1.295 110.145 108.800 0.084 0.000 2.848 192 G HA2 -0.163 3.797 3.960 0.000 0.000 0.208 192 G HA3 -0.163 3.797 3.960 0.000 0.000 0.208 192 G C 1.359 176.327 174.900 0.114 0.000 1.152 192 G CA 0.041 45.196 45.100 0.090 0.000 0.789 192 G HN 0.046 nan 8.290 nan 0.000 0.531 193 K N 0.209 120.683 120.400 0.123 0.000 2.097 193 K HA -0.112 4.208 4.320 0.000 0.000 0.206 193 K C 1.788 178.456 176.600 0.115 0.000 1.049 193 K CA 0.757 57.108 56.287 0.107 0.000 0.933 193 K CB -0.366 32.187 32.500 0.088 0.000 0.717 193 K HN 0.439 nan 8.250 nan 0.000 0.442 194 Y N 0.979 121.308 120.300 0.048 0.000 2.128 194 Y HA -0.196 4.355 4.550 0.000 0.000 0.284 194 Y C 1.848 177.776 175.900 0.047 0.000 1.154 194 Y CA 1.845 59.978 58.100 0.056 0.000 1.149 194 Y CB 0.263 38.768 38.460 0.075 0.000 0.976 194 Y HN 0.033 nan 8.280 nan 0.000 0.505 195 R N 0.005 120.670 120.500 0.275 0.000 2.397 195 R HA 0.128 4.468 4.340 0.000 0.000 0.241 195 R C -0.672 175.689 176.300 0.102 0.000 0.914 195 R CA 0.161 56.366 56.100 0.176 0.000 1.071 195 R CB 0.043 30.405 30.300 0.104 0.000 1.116 195 R HN 0.304 nan 8.270 nan 0.000 0.524 196 N N 0.900 119.658 118.700 0.096 0.000 4.111 196 N HA -0.175 4.565 4.740 0.000 0.000 0.311 196 N C -0.202 175.355 175.510 0.078 0.000 2.201 196 N CA 0.613 53.707 53.050 0.075 0.000 2.853 196 N CB -0.052 38.469 38.487 0.057 0.000 0.348 196 N HN 0.344 nan 8.380 nan 0.000 0.660 197 R N 2.112 122.663 120.500 0.086 0.000 4.379 197 R HA 0.216 4.556 4.340 0.000 0.000 0.112 197 R C 1.250 177.612 176.300 0.104 0.000 0.659 197 R CA 0.934 57.089 56.100 0.091 0.000 1.167 197 R CB 0.584 30.937 30.300 0.089 0.000 1.572 197 R HN 0.741 nan 8.270 nan 0.000 0.426 198 R N -2.119 118.461 120.500 0.134 0.000 5.238 198 R HA 0.059 4.399 4.340 0.000 0.000 0.061 198 R C -0.813 175.642 176.300 0.258 0.000 0.721 198 R CA 0.081 56.269 56.100 0.147 0.000 1.410 198 R CB 1.003 31.362 30.300 0.098 0.000 1.353 198 R HN 0.180 nan 8.270 nan 0.000 0.401 199 W N 1.546 122.856 121.300 0.017 0.000 3.071 199 W HA -0.086 4.574 4.660 0.000 0.000 0.458 199 W C -1.506 175.018 176.519 0.010 0.000 1.805 199 W CA 0.725 58.077 57.345 0.011 0.000 0.462 199 W CB -0.887 28.580 29.460 0.012 0.000 2.861 199 W HN 0.520 nan 8.180 nan 0.000 0.424 200 T N 3.100 117.433 114.554 -0.369 0.000 4.725 200 T HA 0.017 4.367 4.350 0.000 0.000 0.325 200 T C -0.053 174.435 174.700 -0.354 0.000 0.880 200 T CA 0.399 62.188 62.100 -0.519 0.000 0.781 200 T CB -0.273 67.803 68.868 -1.321 0.000 0.929 200 T HN 0.349 nan 8.240 nan 0.000 0.447 201 Q N 0.971 120.646 119.800 -0.209 0.000 2.368 201 Q HA 0.770 5.110 4.340 0.000 0.000 0.237 201 Q C 0.103 176.044 176.000 -0.098 0.000 0.987 201 Q CA -0.562 55.155 55.803 -0.143 0.000 0.896 201 Q CB 0.612 29.294 28.738 -0.093 0.000 1.241 201 Q HN 0.189 nan 8.270 nan 0.000 0.485 202 R N -0.222 120.231 120.500 -0.078 0.000 2.700 202 R HA 0.561 4.901 4.340 0.000 0.000 0.253 202 R C -0.597 175.694 176.300 -0.016 0.000 1.091 202 R CA -0.582 55.486 56.100 -0.054 0.000 1.104 202 R CB 0.782 31.043 30.300 -0.064 0.000 1.202 202 R HN 0.720 nan 8.270 nan 0.000 0.532 203 R N -1.152 119.354 120.500 0.010 0.000 2.524 203 R HA 0.691 5.031 4.340 0.000 0.000 0.236 203 R C 0.254 176.629 176.300 0.125 0.000 1.240 203 R CA -0.029 56.101 56.100 0.051 0.000 1.111 203 R CB 0.416 30.749 30.300 0.055 0.000 1.436 203 R HN 0.782 nan 8.270 nan 0.000 0.573 204 G N -0.720 108.167 108.800 0.145 0.000 3.137 204 G HA2 0.541 4.501 3.960 0.000 0.000 0.196 204 G HA3 0.541 4.501 3.960 0.000 0.000 0.196 204 G C -2.637 172.321 174.900 0.096 0.000 1.135 204 G CA -0.765 44.426 45.100 0.152 0.000 0.803 204 G HN 0.444 nan 8.290 nan 0.000 0.619 205 P HA 0.613 nan 4.420 nan 0.000 0.287 205 P C -1.486 175.683 177.300 -0.218 0.000 1.292 205 P CA -0.651 62.299 63.100 -0.250 0.000 0.879 205 P CB 2.621 34.000 31.700 -0.534 0.000 1.214 206 L N 1.126 122.179 121.223 -0.284 0.000 2.346 206 L HA 0.547 4.887 4.340 0.000 0.000 0.276 206 L C -1.179 175.492 176.870 -0.331 0.000 1.006 206 L CA -0.758 53.929 54.840 -0.255 0.000 0.817 206 L CB 1.866 43.773 42.059 -0.253 0.000 1.272 206 L HN 0.055 nan 8.230 nan 0.000 0.421 207 V N 5.162 124.924 119.914 -0.253 0.000 2.495 207 V HA 0.698 4.818 4.120 0.000 0.000 0.298 207 V C -0.688 175.296 176.094 -0.184 0.000 1.031 207 V CA -0.642 61.523 62.300 -0.225 0.000 0.871 207 V CB 1.920 33.661 31.823 -0.136 0.000 0.988 207 V HN 0.558 nan 8.190 nan 0.000 0.432 208 V N 4.659 124.470 119.914 -0.171 0.000 2.709 208 V HA 0.583 4.703 4.120 0.000 0.000 0.308 208 V C -0.852 175.364 176.094 0.203 0.000 1.062 208 V CA -0.492 61.778 62.300 -0.049 0.000 0.901 208 V CB 1.906 33.590 31.823 -0.231 0.000 1.003 208 V HN 0.792 nan 8.190 nan 0.000 0.425 209 Y N 2.657 123.000 120.300 0.072 0.000 3.323 209 Y HA 0.898 5.448 4.550 0.000 0.000 0.285 209 Y C 0.593 176.560 175.900 0.111 0.000 1.897 209 Y CA -0.255 57.906 58.100 0.102 0.000 0.959 209 Y CB 1.485 39.980 38.460 0.058 0.000 1.453 209 Y HN 0.559 nan 8.280 nan 0.000 0.602 210 A N -0.167 122.507 122.820 -0.245 0.000 1.657 210 A HA 0.256 4.576 4.320 0.000 0.000 0.202 210 A C 1.453 178.870 177.584 -0.278 0.000 1.712 210 A CA 0.613 52.561 52.037 -0.149 0.000 1.203 210 A CB -0.177 18.843 19.000 0.033 0.000 1.093 210 A HN 0.570 nan 8.150 nan 0.000 0.507 211 E N 1.347 121.243 120.200 -0.506 0.000 2.022 211 E HA -0.033 4.317 4.350 0.000 0.000 0.190 211 E C 0.725 177.182 176.600 -0.237 0.000 0.973 211 E CA 0.558 56.785 56.400 -0.289 0.000 0.816 211 E CB -0.352 29.201 29.700 -0.246 0.000 0.781 211 E HN 0.749 nan 8.360 nan 0.000 0.456 212 D N 1.393 121.616 120.400 -0.295 0.000 3.804 212 D HA -0.319 4.321 4.640 0.000 0.000 0.294 212 D C -0.177 176.055 176.300 -0.113 0.000 0.688 212 D CA 1.163 55.045 54.000 -0.197 0.000 0.820 212 D CB -0.906 39.755 40.800 -0.232 0.000 0.342 212 D HN 0.083 nan 8.370 nan 0.000 0.251 213 N N 0.341 118.996 118.700 -0.075 0.000 2.492 213 N HA 0.367 5.107 4.740 0.000 0.000 0.260 213 N C 0.631 176.124 175.510 -0.028 0.000 1.215 213 N CA 0.696 53.718 53.050 -0.047 0.000 0.923 213 N CB 0.483 38.956 38.487 -0.023 0.000 1.092 213 N HN 0.720 nan 8.380 nan 0.000 0.448 214 G N 2.885 111.681 108.800 -0.007 0.000 2.367 214 G HA2 -0.275 3.685 3.960 0.000 0.000 0.295 214 G HA3 -0.275 3.685 3.960 0.000 0.000 0.295 214 G C 0.282 175.201 174.900 0.031 0.000 1.019 214 G CA -0.157 44.956 45.100 0.021 0.000 1.224 214 G HN 0.776 nan 8.290 nan 0.000 0.510 215 I N -2.142 118.438 120.570 0.016 0.000 2.732 215 I HA -0.272 3.898 4.170 0.000 0.000 0.126 215 I C 1.420 177.541 176.117 0.005 0.000 0.882 215 I CA 0.910 62.213 61.300 0.005 0.000 2.786 215 I CB -1.618 36.380 38.000 -0.004 0.000 0.554 215 I HN 0.580 nan 8.210 nan 0.000 0.352 216 V N 1.629 121.550 119.914 0.012 0.000 3.513 216 V HA 0.304 4.424 4.120 0.000 0.000 0.297 216 V C 1.484 177.582 176.094 0.006 0.000 1.058 216 V CA -0.397 61.909 62.300 0.010 0.000 1.003 216 V CB 1.369 33.201 31.823 0.016 0.000 1.236 216 V HN 0.501 nan 8.190 nan 0.000 0.436 217 K N 0.037 120.440 120.400 0.005 0.000 2.097 217 K HA -0.026 4.294 4.320 0.000 0.000 0.206 217 K C 1.933 178.535 176.600 0.002 0.000 1.049 217 K CA 1.796 58.084 56.287 0.002 0.000 0.933 217 K CB -0.520 31.981 32.500 0.003 0.000 0.717 217 K HN 0.897 nan 8.250 nan 0.000 0.442 218 A N 0.158 122.981 122.820 0.005 0.000 2.132 218 A HA 0.091 4.411 4.320 0.000 0.000 0.213 218 A C 1.810 179.396 177.584 0.002 0.000 1.154 218 A CA 0.345 52.385 52.037 0.004 0.000 0.753 218 A CB -0.129 18.875 19.000 0.006 0.000 0.826 218 A HN 0.225 nan 8.150 nan 0.000 0.469 219 L N -0.585 120.640 121.223 0.004 0.000 2.240 219 L HA 0.025 4.365 4.340 0.000 0.000 0.211 219 L C 1.578 178.444 176.870 -0.006 0.000 1.106 219 L CA 0.234 55.075 54.840 0.001 0.000 0.793 219 L CB -0.233 41.831 42.059 0.008 0.000 0.927 219 L HN 0.360 nan 8.230 nan 0.000 0.446 220 R N 1.875 122.372 120.500 -0.005 0.000 2.537 220 R HA 0.045 4.385 4.340 0.000 0.000 0.280 220 R C -0.646 175.649 176.300 -0.009 0.000 1.058 220 R CA 0.094 56.189 56.100 -0.009 0.000 1.057 220 R CB 0.235 30.530 30.300 -0.007 0.000 0.973 220 R HN 0.282 nan 8.270 nan 0.000 0.438 221 N N 0.963 119.656 118.700 -0.011 0.000 4.833 221 N HA -0.168 4.572 4.740 0.000 0.000 0.359 221 N C -1.714 173.788 175.510 -0.014 0.000 1.892 221 N CA 0.714 53.757 53.050 -0.011 0.000 2.750 221 N CB -0.266 38.216 38.487 -0.008 0.000 0.450 221 N HN 0.441 nan 8.380 nan 0.000 0.700 222 V N -0.164 119.740 119.914 -0.016 0.000 2.181 222 V HA -0.012 4.108 4.120 0.000 0.000 0.313 222 V C -2.347 173.733 176.094 -0.023 0.000 1.682 222 V CA -1.050 61.238 62.300 -0.020 0.000 0.763 222 V CB 1.103 32.912 31.823 -0.024 0.000 1.210 222 V HN 0.784 nan 8.190 nan 0.000 0.289 223 P HA 0.322 nan 4.420 nan 0.000 0.267 223 P C 0.864 178.149 177.300 -0.026 0.000 1.328 223 P CA 1.371 64.454 63.100 -0.027 0.000 0.990 223 P CB 0.174 31.853 31.700 -0.035 0.000 1.168 224 G N 1.946 110.734 108.800 -0.020 0.000 2.179 224 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 224 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 224 G C 0.108 174.995 174.900 -0.022 0.000 0.977 224 G CA -0.047 45.045 45.100 -0.013 0.000 0.641 224 G HN 0.598 nan 8.290 nan 0.000 0.533 225 V N 0.537 120.428 119.914 -0.037 0.000 2.775 225 V HA 0.592 4.712 4.120 0.000 0.000 0.299 225 V C 0.483 176.546 176.094 -0.052 0.000 1.062 225 V CA 0.159 62.424 62.300 -0.058 0.000 1.063 225 V CB 1.480 33.263 31.823 -0.066 0.000 0.994 225 V HN 0.411 nan 8.190 nan 0.000 0.483 226 E N 2.180 122.338 120.200 -0.069 0.000 2.369 226 E HA 0.646 4.996 4.350 0.000 0.000 0.270 226 E C -1.360 175.194 176.600 -0.076 0.000 0.909 226 E CA -0.698 55.666 56.400 -0.060 0.000 0.775 226 E CB 2.455 32.122 29.700 -0.055 0.000 1.270 226 E HN 0.682 nan 8.360 nan 0.000 0.445 227 T N 0.585 115.104 114.554 -0.058 0.000 2.952 227 T HA 0.752 5.102 4.350 0.000 0.000 0.305 227 T C -1.209 173.467 174.700 -0.040 0.000 1.064 227 T CA -0.654 61.416 62.100 -0.051 0.000 1.008 227 T CB 1.646 70.498 68.868 -0.027 0.000 1.078 227 T HN 0.586 nan 8.240 nan 0.000 0.459 228 A N 2.609 125.407 122.820 -0.036 0.000 2.557 228 A HA 0.871 5.191 4.320 0.000 0.000 0.292 228 A C -1.487 176.103 177.584 0.010 0.000 1.139 228 A CA -0.844 51.179 52.037 -0.024 0.000 0.665 228 A CB 1.535 20.504 19.000 -0.052 0.000 1.285 228 A HN 0.675 nan 8.150 nan 0.000 0.433 229 N N -0.976 117.742 118.700 0.029 0.000 2.405 229 N HA 0.437 5.177 4.740 0.000 0.000 0.285 229 N C 0.756 176.331 175.510 0.108 0.000 1.262 229 N CA 0.235 53.318 53.050 0.055 0.000 0.773 229 N CB 2.264 40.759 38.487 0.014 0.000 1.490 229 N HN 0.827 nan 8.380 nan 0.000 0.486 230 V N -0.600 119.405 119.914 0.152 0.000 2.951 230 V HA 0.147 4.267 4.120 0.000 0.000 0.255 230 V C 1.925 178.087 176.094 0.114 0.000 1.088 230 V CA 1.477 63.895 62.300 0.197 0.000 1.109 230 V CB -0.816 31.139 31.823 0.219 0.000 0.724 230 V HN 0.640 nan 8.190 nan 0.000 0.471 231 A N 1.614 124.472 122.820 0.063 0.000 1.897 231 A HA 0.135 4.455 4.320 0.000 0.000 0.215 231 A C 1.570 179.174 177.584 0.034 0.000 1.181 231 A CA 1.352 53.410 52.037 0.035 0.000 0.620 231 A CB -0.506 18.500 19.000 0.010 0.000 0.821 231 A HN 0.975 nan 8.150 nan 0.000 0.443 232 S N -0.333 115.387 115.700 0.033 0.000 2.707 232 S HA 0.688 5.158 4.470 0.000 0.000 0.303 232 S C -0.675 173.943 174.600 0.031 0.000 1.132 232 S CA -0.473 57.742 58.200 0.025 0.000 1.046 232 S CB 0.710 63.915 63.200 0.009 0.000 1.004 232 S HN 1.048 nan 8.310 nan 0.000 0.483 233 L N 0.269 121.514 121.223 0.036 0.000 2.838 233 L HA 0.856 5.196 4.340 0.000 0.000 0.266 233 L C -1.867 175.022 176.870 0.032 0.000 1.040 233 L CA -1.205 53.655 54.840 0.034 0.000 0.906 233 L CB 1.679 43.769 42.059 0.051 0.000 1.501 233 L HN 0.751 nan 8.230 nan 0.000 0.407 234 N N -0.793 117.922 118.700 0.025 0.000 2.934 234 N HA 0.433 5.173 4.740 0.000 0.000 0.253 234 N C -0.438 175.095 175.510 0.037 0.000 1.466 234 N CA -1.033 52.032 53.050 0.025 0.000 0.858 234 N CB 1.557 40.047 38.487 0.005 0.000 1.459 234 N HN 0.746 nan 8.380 nan 0.000 0.532 235 L N 0.012 121.269 121.223 0.056 0.000 2.395 235 L HA 0.146 4.486 4.340 0.000 0.000 0.218 235 L C 1.004 177.965 176.870 0.152 0.000 1.130 235 L CA 0.478 55.372 54.840 0.091 0.000 0.826 235 L CB -0.368 41.763 42.059 0.119 0.000 0.941 235 L HN 0.543 nan 8.230 nan 0.000 0.451 236 L N -1.069 120.248 121.223 0.157 0.000 2.141 236 L HA -0.189 4.151 4.340 0.000 0.000 0.209 236 L C 2.414 179.338 176.870 0.089 0.000 1.094 236 L CA 1.535 56.501 54.840 0.211 0.000 0.763 236 L CB -0.574 41.551 42.059 0.110 0.000 0.908 236 L HN 0.233 nan 8.230 nan 0.000 0.437 237 Q N -1.043 118.778 119.800 0.035 0.000 2.163 237 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 237 Q C 1.885 177.869 176.000 -0.026 0.000 0.954 237 Q CA 0.750 56.549 55.803 -0.007 0.000 0.851 237 Q CB 0.023 28.745 28.738 -0.026 0.000 0.928 237 Q HN 0.303 nan 8.270 nan 0.000 0.459 238 L N -0.839 120.378 121.223 -0.011 0.000 2.558 238 L HA 0.180 4.520 4.340 0.000 0.000 0.225 238 L C 0.160 177.016 176.870 -0.023 0.000 1.128 238 L CA 0.413 55.241 54.840 -0.020 0.000 0.868 238 L CB 0.654 42.720 42.059 0.011 0.000 1.006 238 L HN 0.048 nan 8.230 nan 0.000 0.454 239 A N -0.438 122.352 122.820 -0.049 0.000 2.503 239 A HA 0.384 4.704 4.320 0.000 0.000 0.275 239 A C -2.702 174.728 177.584 -0.258 0.000 1.339 239 A CA -0.676 51.286 52.037 -0.124 0.000 0.984 239 A CB -0.362 18.554 19.000 -0.140 0.000 1.382 239 A HN -0.141 nan 8.150 nan 0.000 0.609 240 P HA 0.336 nan 4.420 nan 0.000 0.262 240 P C 1.184 178.111 177.300 -0.621 0.000 1.199 240 P CA 2.143 65.093 63.100 -0.250 0.000 0.763 240 P CB 0.810 32.468 31.700 -0.070 0.000 0.790 241 G N 3.702 111.816 108.800 -1.144 0.000 2.213 241 G HA2 -0.088 3.872 3.960 0.000 0.000 0.236 241 G HA3 -0.088 3.872 3.960 0.000 0.000 0.236 241 G C 0.584 174.563 174.900 -1.535 0.000 0.991 241 G CA 0.196 44.566 45.100 -1.217 0.000 0.629 241 G HN 1.008 nan 8.290 nan 0.000 0.517 242 A N -0.606 121.339 122.820 -1.458 0.000 3.157 242 A HA -0.116 4.204 4.320 0.000 0.000 0.237 242 A C 0.411 177.715 177.584 -0.466 0.000 1.330 242 A CA 1.579 53.071 52.037 -0.908 0.000 0.992 242 A CB -2.523 15.906 19.000 -0.951 0.000 1.131 242 A HN 2.152 nan 8.150 nan 0.000 0.781 243 H N 0.239 119.173 119.070 -0.227 0.000 2.410 243 H HA 0.508 5.064 4.556 0.000 0.000 0.232 243 H C 0.651 175.925 175.328 -0.090 0.000 1.535 243 H CA -0.232 55.748 56.048 -0.112 0.000 1.310 243 H CB -1.045 28.656 29.762 -0.101 0.000 1.518 243 H HN 0.891 nan 8.280 nan 0.000 0.545 244 L N -0.582 120.621 121.223 -0.032 0.000 2.832 244 L HA 0.075 4.415 4.340 0.000 0.000 0.334 244 L C 0.910 177.797 176.870 0.029 0.000 1.254 244 L CA 1.234 56.066 54.840 -0.012 0.000 0.844 244 L CB -0.029 42.034 42.059 0.006 0.000 1.090 244 L HN 0.746 nan 8.230 nan 0.000 0.550 245 G N 1.232 110.059 108.800 0.046 0.000 2.427 245 G HA2 -0.187 3.773 3.960 0.000 0.000 0.193 245 G HA3 -0.187 3.773 3.960 0.000 0.000 0.193 245 G C 0.125 175.125 174.900 0.167 0.000 1.086 245 G CA -0.049 45.104 45.100 0.088 0.000 0.818 245 G HN 1.020 nan 8.290 nan 0.000 0.490 246 R N -0.635 119.961 120.500 0.161 0.000 2.643 246 R HA 0.389 4.729 4.340 0.000 0.000 0.270 246 R C 0.120 176.555 176.300 0.226 0.000 1.061 246 R CA -0.641 55.617 56.100 0.263 0.000 1.107 246 R CB 0.154 30.540 30.300 0.142 0.000 0.999 246 R HN 0.198 nan 8.270 nan 0.000 0.460 247 F N 5.096 124.944 119.950 -0.170 0.000 2.494 247 F HA 0.170 4.697 4.527 0.000 0.000 0.369 247 F C -0.799 174.875 175.800 -0.209 0.000 1.098 247 F CA -0.335 57.471 58.000 -0.323 0.000 1.154 247 F CB 0.212 38.756 39.000 -0.760 0.000 1.103 247 F HN 0.041 nan 8.300 nan 0.000 0.549 248 V N 7.939 127.826 119.914 -0.045 0.000 2.680 248 V HA 0.488 4.608 4.120 0.000 0.000 0.309 248 V C 0.076 175.965 176.094 -0.341 0.000 1.052 248 V CA -0.904 61.227 62.300 -0.283 0.000 0.908 248 V CB 2.127 33.806 31.823 -0.239 0.000 1.001 248 V HN 0.495 nan 8.190 nan 0.000 0.431 249 I N 2.663 122.920 120.570 -0.522 0.000 2.569 249 I HA 0.578 4.748 4.170 0.000 0.000 0.296 249 I C -0.993 174.854 176.117 -0.450 0.000 1.028 249 I CA -0.331 60.757 61.300 -0.354 0.000 1.082 249 I CB 2.174 39.966 38.000 -0.346 0.000 1.264 249 I HN 0.596 nan 8.210 nan 0.000 0.429 250 W N 2.424 123.732 121.300 0.013 0.000 3.055 250 W HA 0.670 5.330 4.660 0.000 0.000 0.340 250 W C -0.622 175.908 176.519 0.018 0.000 1.180 250 W CA -0.349 57.032 57.345 0.059 0.000 1.077 250 W CB 1.643 31.175 29.460 0.120 0.000 1.479 250 W HN 0.170 nan 8.180 nan 0.000 0.593 251 T N 0.688 115.433 114.554 0.319 0.000 2.903 251 T HA 0.226 4.576 4.350 0.000 0.000 0.299 251 T C -0.812 173.958 174.700 0.116 0.000 1.093 251 T CA -0.904 61.236 62.100 0.068 0.000 1.002 251 T CB 2.033 70.777 68.868 -0.207 0.000 1.127 251 T HN 0.110 nan 8.240 nan 0.000 0.488 252 E N 0.771 120.976 120.200 0.008 0.000 2.415 252 E HA 0.392 4.742 4.350 0.000 0.000 0.262 252 E C 0.877 177.568 176.600 0.150 0.000 1.038 252 E CA 0.924 57.358 56.400 0.056 0.000 0.921 252 E CB 0.932 30.638 29.700 0.009 0.000 0.950 252 E HN 0.958 nan 8.360 nan 0.000 0.438 253 A N 1.865 124.789 122.820 0.174 0.000 3.629 253 A HA -0.212 4.108 4.320 0.000 0.000 0.224 253 A C 1.537 179.222 177.584 0.169 0.000 1.104 253 A CA 1.194 53.346 52.037 0.192 0.000 1.660 253 A CB -1.978 17.183 19.000 0.268 0.000 0.911 253 A HN 0.650 nan 8.150 nan 0.000 0.805 254 A N -0.743 122.193 122.820 0.193 0.000 1.930 254 A HA 0.245 4.565 4.320 0.000 0.000 0.217 254 A C 1.782 179.397 177.584 0.052 0.000 1.175 254 A CA 2.041 54.175 52.037 0.161 0.000 0.627 254 A CB -0.642 18.486 19.000 0.213 0.000 0.815 254 A HN 1.732 nan 8.150 nan 0.000 0.443 255 F N 0.873 120.775 119.950 -0.081 0.000 2.075 255 F HA -0.135 4.392 4.527 0.000 0.000 0.297 255 F C 2.507 178.266 175.800 -0.069 0.000 1.113 255 F CA 2.430 60.347 58.000 -0.137 0.000 1.218 255 F CB -0.927 37.976 39.000 -0.161 0.000 0.984 255 F HN 0.195 nan 8.300 nan 0.000 0.472 256 T N -0.549 113.741 114.554 -0.439 0.000 2.904 256 T HA -0.158 4.192 4.350 0.000 0.000 0.267 256 T C 2.117 176.631 174.700 -0.310 0.000 1.059 256 T CA 1.650 63.437 62.100 -0.523 0.000 1.137 256 T CB -0.379 68.384 68.868 -0.176 0.000 0.879 256 T HN 0.355 nan 8.240 nan 0.000 0.467 257 K N -0.146 120.160 120.400 -0.157 0.000 2.057 257 K HA 0.015 4.335 4.320 0.000 0.000 0.206 257 K C 2.143 178.690 176.600 -0.088 0.000 1.050 257 K CA 1.011 57.248 56.287 -0.084 0.000 0.935 257 K CB -0.306 32.184 32.500 -0.017 0.000 0.715 257 K HN 0.266 nan 8.250 nan 0.000 0.439 258 L N 1.410 122.571 121.223 -0.104 0.000 2.093 258 L HA -0.129 4.211 4.340 0.000 0.000 0.208 258 L C 1.573 178.372 176.870 -0.118 0.000 1.085 258 L CA 1.975 56.773 54.840 -0.071 0.000 0.755 258 L CB -0.590 41.448 42.059 -0.036 0.000 0.904 258 L HN 0.206 nan 8.230 nan 0.000 0.435 259 D N -1.065 119.175 120.400 -0.266 0.000 2.117 259 D HA -0.171 4.469 4.640 0.000 0.000 0.197 259 D C 0.991 177.203 176.300 -0.146 0.000 0.987 259 D CA 0.758 54.591 54.000 -0.279 0.000 0.829 259 D CB 0.039 40.489 40.800 -0.583 0.000 0.961 259 D HN 0.216 nan 8.370 nan 0.000 0.460 260 Q N 0.303 120.026 119.800 -0.128 0.000 2.294 260 Q HA 0.373 4.713 4.340 0.000 0.000 0.257 260 Q C -0.844 175.150 176.000 -0.009 0.000 0.955 260 Q CA -0.411 55.356 55.803 -0.059 0.000 0.936 260 Q CB 1.246 29.949 28.738 -0.059 0.000 1.188 260 Q HN 0.134 nan 8.270 nan 0.000 0.420 261 V N 0.993 120.931 119.914 0.040 0.000 3.216 261 V HA 0.809 4.929 4.120 0.000 0.000 0.302 261 V C -1.601 174.611 176.094 0.196 0.000 1.286 261 V CA -1.092 61.255 62.300 0.078 0.000 1.048 261 V CB 2.519 34.369 31.823 0.045 0.000 1.081 261 V HN 0.876 nan 8.190 nan 0.000 0.442 262 W N 2.221 123.500 121.300 -0.034 0.000 3.975 262 W HA 0.522 5.182 4.660 0.000 0.000 0.268 262 W C 0.262 176.761 176.519 -0.034 0.000 1.233 262 W CA 1.037 58.363 57.345 -0.032 0.000 1.409 262 W CB 0.130 29.573 29.460 -0.028 0.000 0.857 262 W HN 2.206 nan 8.180 nan 0.000 0.363 263 G N 2.899 111.440 108.800 -0.432 0.000 2.578 263 G HA2 0.330 4.290 3.960 0.000 0.000 0.284 263 G HA3 0.330 4.290 3.960 0.000 0.000 0.284 263 G C -0.016 174.751 174.900 -0.221 0.000 1.283 263 G CA 0.969 45.896 45.100 -0.288 0.000 0.944 263 G HN 2.323 nan 8.290 nan 0.000 0.558 264 S N -1.532 114.115 115.700 -0.088 0.000 2.679 264 S HA 0.532 5.002 4.470 0.000 0.000 0.326 264 S C -1.245 173.323 174.600 -0.053 0.000 0.851 264 S CA 0.435 58.630 58.200 -0.009 0.000 0.787 264 S CB 1.627 64.838 63.200 0.019 0.000 1.027 264 S HN 2.109 nan 8.310 nan 0.000 0.496 265 E N 0.251 120.438 120.200 -0.021 0.000 3.097 265 E HA 0.653 5.003 4.350 0.000 0.000 0.325 265 E C -1.320 175.292 176.600 0.019 0.000 1.093 265 E CA 0.204 56.579 56.400 -0.042 0.000 0.893 265 E CB 1.696 31.311 29.700 -0.143 0.000 1.209 265 E HN 0.925 nan 8.360 nan 0.000 0.462 266 T N 1.394 115.983 114.554 0.058 0.000 2.802 266 T HA 0.444 4.794 4.350 0.000 0.000 0.311 266 T C -1.248 173.507 174.700 0.093 0.000 1.405 266 T CA -0.226 61.916 62.100 0.071 0.000 1.016 266 T CB 1.240 70.145 68.868 0.063 0.000 1.352 266 T HN 0.424 nan 8.240 nan 0.000 0.498 267 V N 2.497 122.464 119.914 0.088 0.000 2.763 267 V HA 0.628 4.749 4.120 0.000 0.000 0.306 267 V C 0.172 176.314 176.094 0.079 0.000 1.059 267 V CA 1.233 63.586 62.300 0.089 0.000 1.138 267 V CB 0.198 32.073 31.823 0.086 0.000 0.940 267 V HN 1.224 nan 8.190 nan 0.000 0.489 268 A N 4.792 127.658 122.820 0.076 0.000 2.608 268 A HA 0.820 5.140 4.320 0.000 0.000 0.292 268 A C -0.686 176.928 177.584 0.050 0.000 1.066 268 A CA 0.112 52.185 52.037 0.059 0.000 0.676 268 A CB 1.966 21.002 19.000 0.058 0.000 1.277 268 A HN 1.275 nan 8.150 nan 0.000 0.413 269 S N 0.000 115.723 115.700 0.038 0.000 2.498 269 S HA 0.000 4.470 4.470 0.000 0.000 0.327 269 S CA 0.000 58.218 58.200 0.029 0.000 1.107 269 S CB 0.000 63.219 63.200 0.032 0.000 0.593 269 S HN 0.000 nan 8.310 nan 0.000 0.517