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 2dut_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQVSASIGN FTVDLFNKLN ETNRDKNIFF SPWSISSALA LTYLAAKGST DATA SEQUENCE AREMAEVLHF XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXIHSGFKE DATA SEQUENCE LLTAFNKPRN NYSLRSANRI YVEKTYALLP TYLQLSKKYY KAEPQKVNFK DATA SEQUENCE TAPEQSRKEI NTWVEKQTES KIKNLLSSDD VKATTRLILV NAIYFKAEWE DATA SEQUENCE VKFQAEKTSI QPFRLXKNKS KPVKMMYMRD TFPVLIMEKM NFKMIELPYV DATA SEQUENCE KRELSMFILL PDDXXXXXTG LEQLERELTY ERLSEWADSK MMTETLVDLH DATA SEQUENCE LPKFSLEDRI DLRDTLRNMG MTTAFTTNAD FRGMTDXXXL AISKVIHQSF DATA SEQUENCE VAVDEKGTEA AAATAVIISF TTSVXXHVLK FKVDHPFHFF IRHNKSKTIL DATA SEQUENCE FFGRFCCPVE 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 E N 1.044 121.236 120.200 -0.014 0.000 2.511 2 E HA 0.402 4.752 4.350 0.000 0.000 0.196 2 E C 1.657 178.260 176.600 0.005 0.000 1.066 2 E CA 2.198 58.603 56.400 0.010 0.000 0.871 2 E CB -0.949 28.765 29.700 0.022 0.000 0.863 2 E HN 1.535 nan 8.360 nan 0.000 0.520 3 Q N -0.515 119.273 119.800 -0.021 0.000 2.324 3 Q HA 0.305 4.645 4.340 0.000 0.000 0.207 3 Q C 2.562 178.534 176.000 -0.046 0.000 0.928 3 Q CA 0.988 56.777 55.803 -0.024 0.000 0.890 3 Q CB -0.354 28.364 28.738 -0.032 0.000 1.001 3 Q HN 0.517 nan 8.270 nan 0.000 0.517 4 V N 1.214 121.074 119.914 -0.091 0.000 2.379 4 V HA -0.194 3.926 4.120 0.000 0.000 0.245 4 V C 2.537 178.587 176.094 -0.072 0.000 1.044 4 V CA 1.974 64.190 62.300 -0.139 0.000 1.036 4 V CB -0.432 31.212 31.823 -0.298 0.000 0.664 4 V HN 0.602 nan 8.190 nan 0.000 0.453 5 S N 0.763 116.436 115.700 -0.044 0.000 2.419 5 S HA -0.191 4.279 4.470 0.000 0.000 0.235 5 S C 2.135 176.672 174.600 -0.105 0.000 1.019 5 S CA 1.486 59.680 58.200 -0.010 0.000 0.982 5 S CB -0.431 62.795 63.200 0.044 0.000 0.789 5 S HN 0.667 nan 8.310 nan 0.000 0.490 6 A N 1.066 123.828 122.820 -0.096 0.000 1.930 6 A HA 0.014 4.334 4.320 0.000 0.000 0.215 6 A C 2.244 179.631 177.584 -0.328 0.000 1.176 6 A CA 1.511 53.423 52.037 -0.209 0.000 0.632 6 A CB -0.990 18.003 19.000 -0.011 0.000 0.819 6 A HN 0.486 nan 8.150 nan 0.000 0.445 7 S N 0.369 115.992 115.700 -0.129 0.000 2.365 7 S HA -0.212 4.258 4.470 0.000 0.000 0.221 7 S C 1.947 176.475 174.600 -0.120 0.000 1.037 7 S CA 1.757 59.935 58.200 -0.036 0.000 1.060 7 S CB -0.668 62.630 63.200 0.162 0.000 0.974 7 S HN 0.463 nan 8.310 nan 0.000 0.427 8 I N 1.818 122.364 120.570 -0.040 0.000 2.091 8 I HA -0.176 3.995 4.170 0.000 0.000 0.239 8 I C 2.884 178.861 176.117 -0.233 0.000 1.061 8 I CA 1.390 62.709 61.300 0.032 0.000 1.317 8 I CB -1.352 36.742 38.000 0.157 0.000 1.031 8 I HN 0.551 nan 8.210 nan 0.000 0.401 9 G N 0.635 109.067 108.800 -0.613 0.000 2.656 9 G HA2 -0.369 3.591 3.960 0.000 0.000 0.223 9 G HA3 -0.369 3.591 3.960 0.000 0.000 0.223 9 G C 1.312 175.678 174.900 -0.890 0.000 1.130 9 G CA 2.024 46.302 45.100 -1.370 0.000 0.758 9 G HN 0.444 nan 8.290 nan 0.000 0.608 10 N N -0.457 117.790 118.700 -0.754 0.000 2.148 10 N HA 0.018 4.758 4.740 0.000 0.000 0.186 10 N C 1.734 176.906 175.510 -0.563 0.000 1.031 10 N CA 0.849 53.483 53.050 -0.693 0.000 0.848 10 N CB -0.425 37.398 38.487 -1.106 0.000 1.005 10 N HN 0.255 nan 8.380 nan 0.000 0.427 11 F N 2.174 121.757 119.950 -0.610 0.000 2.147 11 F HA -0.263 4.264 4.527 0.000 0.000 0.301 11 F C 1.864 177.554 175.800 -0.183 0.000 1.084 11 F CA 1.413 59.282 58.000 -0.218 0.000 1.268 11 F CB -0.944 37.981 39.000 -0.124 0.000 1.009 11 F HN -0.014 nan 8.300 nan 0.000 0.486 12 T N 0.305 114.675 114.554 -0.306 0.000 2.595 12 T HA -0.196 4.154 4.350 0.000 0.000 0.264 12 T C 2.187 176.658 174.700 -0.382 0.000 1.058 12 T CA 2.068 63.957 62.100 -0.352 0.000 1.166 12 T CB -1.066 67.608 68.868 -0.323 0.000 0.863 12 T HN 0.154 nan 8.240 nan 0.000 0.415 13 V N 2.323 122.017 119.914 -0.366 0.000 2.380 13 V HA -0.235 3.885 4.120 0.000 0.000 0.251 13 V C 2.336 178.375 176.094 -0.092 0.000 1.063 13 V CA 2.007 64.163 62.300 -0.240 0.000 1.055 13 V CB -0.814 30.925 31.823 -0.139 0.000 0.657 13 V HN 0.417 nan 8.190 nan 0.000 0.455 14 D N -0.266 120.046 120.400 -0.147 0.000 2.077 14 D HA -0.132 4.508 4.640 0.000 0.000 0.196 14 D C 1.945 178.118 176.300 -0.212 0.000 0.986 14 D CA 1.157 55.094 54.000 -0.106 0.000 0.829 14 D CB -0.621 40.179 40.800 0.001 0.000 0.983 14 D HN 0.311 nan 8.370 nan 0.000 0.453 15 L N 0.309 121.253 121.223 -0.465 0.000 2.034 15 L HA -0.214 4.126 4.340 0.000 0.000 0.217 15 L C 2.061 178.682 176.870 -0.414 0.000 1.077 15 L CA 1.608 56.058 54.840 -0.650 0.000 0.769 15 L CB -0.939 40.366 42.059 -1.256 0.000 0.890 15 L HN 0.018 nan 8.230 nan 0.000 0.435 16 F N 0.971 120.717 119.950 -0.341 0.000 2.011 16 F HA -0.318 4.209 4.527 0.000 0.000 0.296 16 F C 2.439 178.212 175.800 -0.044 0.000 1.144 16 F CA 2.264 60.246 58.000 -0.030 0.000 1.185 16 F CB -0.972 38.026 39.000 -0.003 0.000 0.961 16 F HN 0.295 nan 8.300 nan 0.000 0.485 17 N N 0.973 119.572 118.700 -0.168 0.000 2.036 17 N HA -0.248 4.492 4.740 0.000 0.000 0.199 17 N C 1.831 177.182 175.510 -0.265 0.000 1.036 17 N CA 1.868 54.762 53.050 -0.261 0.000 0.870 17 N CB -0.684 37.754 38.487 -0.081 0.000 1.055 17 N HN 0.277 nan 8.380 nan 0.000 0.436 18 K N 1.270 121.550 120.400 -0.200 0.000 1.990 18 K HA -0.133 4.187 4.320 0.000 0.000 0.225 18 K C 2.345 178.825 176.600 -0.201 0.000 1.053 18 K CA 0.982 57.160 56.287 -0.181 0.000 0.982 18 K CB -1.186 31.208 32.500 -0.178 0.000 0.734 18 K HN 0.249 nan 8.250 nan 0.000 0.448 19 L N 1.269 122.354 121.223 -0.229 0.000 2.123 19 L HA -0.313 4.027 4.340 0.000 0.000 0.217 19 L C 2.494 179.255 176.870 -0.182 0.000 1.081 19 L CA 1.641 56.369 54.840 -0.186 0.000 0.772 19 L CB -0.673 41.288 42.059 -0.164 0.000 0.890 19 L HN 0.461 nan 8.230 nan 0.000 0.437 20 N N 0.026 118.548 118.700 -0.297 0.000 2.025 20 N HA -0.232 4.508 4.740 0.000 0.000 0.194 20 N C 1.680 177.086 175.510 -0.174 0.000 1.044 20 N CA 1.666 54.535 53.050 -0.303 0.000 0.851 20 N CB 0.008 38.194 38.487 -0.503 0.000 1.036 20 N HN 0.425 nan 8.380 nan 0.000 0.422 21 E N -0.306 119.798 120.200 -0.160 0.000 2.136 21 E HA -0.239 4.111 4.350 0.000 0.000 0.208 21 E C 1.960 178.511 176.600 -0.082 0.000 1.035 21 E CA 1.865 58.202 56.400 -0.105 0.000 0.838 21 E CB -0.497 29.145 29.700 -0.096 0.000 0.748 21 E HN 0.491 nan 8.360 nan 0.000 0.459 22 T N 1.547 116.050 114.554 -0.084 0.000 2.701 22 T HA -0.073 4.277 4.350 0.000 0.000 0.263 22 T C 1.085 175.755 174.700 -0.050 0.000 1.040 22 T CA 0.970 63.033 62.100 -0.062 0.000 1.147 22 T CB -0.098 68.733 68.868 -0.061 0.000 0.865 22 T HN 0.121 nan 8.240 nan 0.000 0.426 23 N N 1.553 120.221 118.700 -0.054 0.000 3.271 23 N HA 0.231 4.971 4.740 0.000 0.000 0.303 23 N C 1.234 176.718 175.510 -0.044 0.000 1.415 23 N CA -0.110 52.918 53.050 -0.037 0.000 1.159 23 N CB 0.713 39.189 38.487 -0.018 0.000 1.432 23 N HN 0.306 nan 8.380 nan 0.000 0.521 24 R N 1.006 121.480 120.500 -0.044 0.000 2.341 24 R HA -0.126 4.214 4.340 0.000 0.000 0.213 24 R C 0.808 177.094 176.300 -0.022 0.000 1.082 24 R CA 1.515 57.591 56.100 -0.039 0.000 1.017 24 R CB -1.014 nan 30.300 nan 0.000 0.860 24 R HN 0.543 nan 8.270 nan 0.000 0.473 25 D N -3.537 116.851 120.400 -0.019 0.000 2.650 25 D HA 0.324 4.964 4.640 0.000 0.000 0.265 25 D C 0.266 176.556 176.300 -0.017 0.000 1.339 25 D CA 0.345 54.336 54.000 -0.015 0.000 0.816 25 D CB 0.336 41.129 40.800 -0.012 0.000 1.091 25 D HN 0.520 nan 8.370 nan 0.000 0.483 26 K N -0.103 120.289 120.400 -0.012 0.000 2.378 26 K HA 0.595 4.915 4.320 0.000 0.000 0.244 26 K C -0.734 175.867 176.600 0.002 0.000 1.039 26 K CA -0.999 55.287 56.287 -0.003 0.000 0.863 26 K CB 0.353 nan 32.500 nan 0.000 1.326 26 K HN 0.249 nan 8.250 nan 0.000 0.460 27 N N 0.829 119.538 118.700 0.014 0.000 2.437 27 N HA 0.340 5.081 4.740 0.000 0.000 0.243 27 N C -0.988 174.628 175.510 0.177 0.000 1.041 27 N CA -0.541 52.529 53.050 0.034 0.000 0.940 27 N CB 0.494 38.974 38.487 -0.013 0.000 1.133 27 N HN 0.445 nan 8.380 nan 0.000 0.506 28 I N 2.903 123.618 120.570 0.242 0.000 2.441 28 I HA 0.282 4.452 4.170 0.000 0.000 0.287 28 I C -0.342 176.072 176.117 0.496 0.000 1.049 28 I CA 0.018 61.559 61.300 0.403 0.000 1.381 28 I CB -0.133 38.204 38.000 0.562 0.000 1.409 28 I HN 0.388 nan 8.210 nan 0.000 0.523 29 F N 8.282 128.432 119.950 0.335 0.000 2.615 29 F HA 0.733 5.260 4.527 -0.000 0.000 0.312 29 F C -1.343 174.676 175.800 0.364 0.000 1.119 29 F CA -1.174 56.967 58.000 0.234 0.000 0.979 29 F CB 1.415 40.598 39.000 0.306 0.000 1.266 29 F HN 0.360 nan 8.300 nan 0.000 0.444 30 F N 1.240 120.764 119.950 -0.709 0.000 2.842 30 F HA 0.498 5.026 4.527 0.000 0.000 0.319 30 F C -1.513 173.902 175.800 -0.642 0.000 1.159 30 F CA -1.214 56.430 58.000 -0.594 0.000 0.902 30 F CB 0.836 39.598 39.000 -0.396 0.000 1.311 30 F HN 0.328 nan 8.300 nan 0.000 0.453 31 S N 3.102 118.643 115.700 -0.265 0.000 2.567 31 S HA 0.379 4.849 4.470 0.000 0.000 0.262 31 S C -1.470 173.127 174.600 -0.007 0.000 1.237 31 S CA -1.683 56.277 58.200 -0.400 0.000 1.093 31 S CB 0.264 63.135 63.200 -0.548 0.000 1.095 31 S HN 0.551 nan 8.310 nan 0.000 0.489 32 P HA -0.157 nan 4.420 nan 0.000 0.217 32 P C 1.549 179.012 177.300 0.271 0.000 1.148 32 P CA 1.056 64.310 63.100 0.256 0.000 0.828 32 P CB -0.187 31.633 31.700 0.201 0.000 0.783 33 W N 1.103 122.440 121.300 0.062 0.000 2.402 33 W HA -0.015 4.645 4.660 0.000 0.000 0.286 33 W C 1.668 178.262 176.519 0.125 0.000 1.221 33 W CA 1.196 58.618 57.345 0.128 0.000 1.257 33 W CB -0.619 28.905 29.460 0.106 0.000 1.120 33 W HN -0.017 nan 8.180 nan 0.000 0.551 34 S N 0.378 115.980 115.700 -0.163 0.000 2.603 34 S HA 0.063 4.534 4.470 0.000 0.000 0.220 34 S C 1.424 175.945 174.600 -0.131 0.000 0.967 34 S CA 0.477 58.519 58.200 -0.262 0.000 0.920 34 S CB -0.216 62.939 63.200 -0.075 0.000 0.773 34 S HN 0.326 nan 8.310 nan 0.000 0.529 35 I N -0.558 119.974 120.570 -0.063 0.000 3.565 35 I HA 0.061 4.231 4.170 0.000 0.000 0.287 35 I C 2.268 178.301 176.117 -0.139 0.000 1.193 35 I CA 0.246 61.539 61.300 -0.011 0.000 1.402 35 I CB -0.270 37.794 38.000 0.106 0.000 1.284 35 I HN 0.135 nan 8.210 nan 0.000 0.454 36 S N 1.215 116.844 115.700 -0.118 0.000 2.356 36 S HA -0.185 4.285 4.470 0.000 0.000 0.223 36 S C 2.220 176.636 174.600 -0.307 0.000 1.032 36 S CA 1.920 59.998 58.200 -0.203 0.000 1.005 36 S CB -0.358 62.890 63.200 0.079 0.000 0.867 36 S HN 0.579 nan 8.310 nan 0.000 0.449 37 S N 2.780 118.147 115.700 -0.555 0.000 2.359 37 S HA -0.157 4.313 4.470 0.000 0.000 0.223 37 S C 2.074 176.173 174.600 -0.834 0.000 1.039 37 S CA 1.189 58.725 58.200 -1.107 0.000 1.042 37 S CB -0.862 61.536 63.200 -1.336 0.000 0.915 37 S HN 0.555 nan 8.310 nan 0.000 0.439 38 A N 1.408 123.920 122.820 -0.515 0.000 1.968 38 A HA 0.282 4.602 4.320 0.000 0.000 0.217 38 A C 2.301 179.707 177.584 -0.297 0.000 1.169 38 A CA 1.055 52.882 52.037 -0.350 0.000 0.638 38 A CB -0.682 18.203 19.000 -0.191 0.000 0.812 38 A HN 0.528 nan 8.150 nan 0.000 0.446 39 L N -0.977 120.080 121.223 -0.277 0.000 2.313 39 L HA -0.072 4.268 4.340 0.000 0.000 0.214 39 L C 2.969 179.735 176.870 -0.174 0.000 1.119 39 L CA 0.611 55.329 54.840 -0.203 0.000 0.809 39 L CB -0.403 41.511 42.059 -0.241 0.000 0.933 39 L HN 0.450 nan 8.230 nan 0.000 0.449 40 A N 0.549 123.197 122.820 -0.286 0.000 1.908 40 A HA -0.202 4.118 4.320 0.000 0.000 0.218 40 A C 2.201 179.696 177.584 -0.149 0.000 1.181 40 A CA 1.353 53.277 52.037 -0.189 0.000 0.627 40 A CB -0.592 18.039 19.000 -0.614 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.445 41 L N -0.309 120.693 121.223 -0.368 0.000 1.951 41 L HA -0.283 4.057 4.340 0.000 0.000 0.222 41 L C 3.169 180.073 176.870 0.057 0.000 1.078 41 L CA 2.497 57.222 54.840 -0.192 0.000 0.778 41 L CB -1.436 40.511 42.059 -0.186 0.000 0.893 41 L HN 0.692 nan 8.230 nan 0.000 0.436 42 T N -2.579 111.983 114.554 0.012 0.000 2.653 42 T HA -0.365 3.985 4.350 0.000 0.000 0.268 42 T C 1.830 176.416 174.700 -0.190 0.000 1.035 42 T CA 1.906 63.992 62.100 -0.023 0.000 1.154 42 T CB -0.978 67.945 68.868 0.092 0.000 0.862 42 T HN 0.353 nan 8.240 nan 0.000 0.441 43 Y N 2.232 122.405 120.300 -0.212 0.000 2.139 43 Y HA -0.052 4.498 4.550 0.000 0.000 0.282 43 Y C 1.874 177.675 175.900 -0.165 0.000 1.179 43 Y CA 1.278 59.257 58.100 -0.201 0.000 1.161 43 Y CB -0.785 37.635 38.460 -0.067 0.000 0.970 43 Y HN 0.350 nan 8.280 nan 0.000 0.511 44 L N 0.158 121.336 121.223 -0.076 0.000 2.798 44 L HA 0.281 4.621 4.340 0.000 0.000 0.254 44 L C 0.769 177.690 176.870 0.085 0.000 1.176 44 L CA 1.102 55.923 54.840 -0.031 0.000 0.991 44 L CB -0.996 41.200 42.059 0.228 0.000 1.225 44 L HN 0.277 nan 8.230 nan 0.000 0.420 45 A N -0.919 121.811 122.820 -0.150 0.000 2.504 45 A HA 0.704 5.024 4.320 0.000 0.000 0.233 45 A C 0.475 177.710 177.584 -0.581 0.000 1.079 45 A CA 0.191 52.094 52.037 -0.224 0.000 1.080 45 A CB -0.345 18.475 19.000 -0.300 0.000 1.144 45 A HN 0.410 nan 8.150 nan 0.000 0.491 46 A N 0.769 123.196 122.820 -0.654 0.000 2.316 46 A HA 0.702 5.022 4.320 0.000 0.000 0.324 46 A C 0.232 177.562 177.584 -0.423 0.000 1.375 46 A CA 0.433 52.053 52.037 -0.694 0.000 0.882 46 A CB -0.007 18.615 19.000 -0.631 0.000 1.152 46 A HN 0.936 nan 8.150 nan 0.000 0.512 47 K N 0.787 121.021 120.400 -0.278 0.000 2.168 47 K HA 0.885 5.205 4.320 0.000 0.000 0.239 47 K C 1.215 177.751 176.600 -0.106 0.000 0.999 47 K CA 0.231 56.412 56.287 -0.177 0.000 0.900 47 K CB 0.391 32.813 32.500 -0.129 0.000 1.111 47 K HN 2.542 nan 8.250 nan 0.000 0.452 48 G N 0.084 108.839 108.800 -0.075 0.000 2.574 48 G HA2 -0.332 3.628 3.960 0.000 0.000 0.301 48 G HA3 -0.332 3.628 3.960 0.000 0.000 0.301 48 G C 1.511 176.395 174.900 -0.027 0.000 1.166 48 G CA 1.991 47.066 45.100 -0.041 0.000 0.971 48 G HN 1.715 nan 8.290 nan 0.000 0.542 49 S N -0.821 114.871 115.700 -0.014 0.000 2.470 49 S HA 0.111 4.581 4.470 0.000 0.000 0.222 49 S C 2.393 176.997 174.600 0.006 0.000 1.024 49 S CA 1.764 59.964 58.200 -0.001 0.000 0.931 49 S CB -0.359 62.843 63.200 0.004 0.000 0.791 49 S HN 0.810 nan 8.310 nan 0.000 0.513 50 T N 2.017 116.573 114.554 0.004 0.000 2.788 50 T HA 0.020 4.370 4.350 0.000 0.000 0.268 50 T C 1.971 176.676 174.700 0.008 0.000 1.044 50 T CA 1.312 63.423 62.100 0.018 0.000 1.139 50 T CB -0.483 68.409 68.868 0.040 0.000 0.867 50 T HN 0.497 nan 8.240 nan 0.000 0.454 51 A N 1.698 124.511 122.820 -0.012 0.000 1.840 51 A HA 0.097 4.417 4.320 0.000 0.000 0.214 51 A C 2.685 180.352 177.584 0.137 0.000 1.198 51 A CA 2.043 54.129 52.037 0.082 0.000 0.608 51 A CB -1.284 17.678 19.000 -0.063 0.000 0.839 51 A HN 0.467 nan 8.150 nan 0.000 0.443 52 R N -1.013 119.523 120.500 0.060 0.000 2.204 52 R HA -0.167 4.173 4.340 0.000 0.000 0.253 52 R C 2.105 178.410 176.300 0.007 0.000 1.172 52 R CA 3.131 59.254 56.100 0.039 0.000 0.994 52 R CB -2.005 nan 30.300 nan 0.000 0.874 52 R HN 0.889 nan 8.270 nan 0.000 0.462 53 E N -0.160 120.041 120.200 0.002 0.000 2.075 53 E HA 0.176 4.526 4.350 0.000 0.000 0.190 53 E C 2.196 178.744 176.600 -0.086 0.000 0.969 53 E CA 1.000 57.380 56.400 -0.033 0.000 0.815 53 E CB -0.341 29.355 29.700 -0.006 0.000 0.776 53 E HN 0.672 nan 8.360 nan 0.000 0.457 54 M N 0.273 119.836 119.600 -0.061 0.000 2.106 54 M HA -0.139 4.341 4.480 0.000 0.000 0.259 54 M C 2.826 178.862 176.300 -0.441 0.000 1.068 54 M CA 1.734 56.925 55.300 -0.183 0.000 1.100 54 M CB -0.340 32.244 32.600 -0.027 0.000 1.351 54 M HN 0.490 nan 8.290 nan 0.000 0.404 55 A N 0.538 123.190 122.820 -0.280 0.000 1.883 55 A HA -0.218 4.102 4.320 0.000 0.000 0.217 55 A C 2.127 179.473 177.584 -0.397 0.000 1.186 55 A CA 2.690 54.523 52.037 -0.338 0.000 0.624 55 A CB -1.396 17.638 19.000 0.056 0.000 0.822 55 A HN 0.565 nan 8.150 nan 0.000 0.444 56 E N -0.718 119.327 120.200 -0.259 0.000 2.058 56 E HA -0.123 4.227 4.350 0.000 0.000 0.194 56 E C 2.134 178.480 176.600 -0.423 0.000 0.997 56 E CA 1.761 57.991 56.400 -0.283 0.000 0.801 56 E CB -1.262 28.329 29.700 -0.182 0.000 0.746 56 E HN 0.386 nan 8.360 nan 0.000 0.450 57 V N 0.553 120.247 119.914 -0.365 0.000 2.237 57 V HA -0.199 3.921 4.120 0.000 0.000 0.245 57 V C 2.722 178.601 176.094 -0.358 0.000 1.046 57 V CA 1.937 64.056 62.300 -0.300 0.000 1.007 57 V CB -0.375 31.324 31.823 -0.208 0.000 0.638 57 V HN 0.594 nan 8.190 nan 0.000 0.445 58 L N -1.098 119.667 121.223 -0.763 0.000 2.551 58 L HA 0.034 4.374 4.340 0.000 0.000 0.228 58 L C 0.541 177.050 176.870 -0.601 0.000 1.153 58 L CA 0.530 54.731 54.840 -1.065 0.000 0.851 58 L CB -0.730 40.261 42.059 -1.781 0.000 0.959 58 L HN 0.531 nan 8.230 nan 0.000 0.451 59 H N -2.292 116.431 119.070 -0.577 0.000 3.012 59 H HA -0.104 4.452 4.556 0.000 0.000 0.346 59 H C -0.172 175.134 175.328 -0.037 0.000 1.292 59 H CA 0.178 56.084 56.048 -0.237 0.000 1.211 59 H CB -2.087 27.613 29.762 -0.103 0.000 1.537 59 H HN 0.193 nan 8.280 nan 0.000 0.446 95 H N 1.665 120.720 119.070 -0.024 0.000 2.543 95 H HA -0.104 4.453 4.556 0.000 0.000 0.286 95 H C 2.187 177.634 175.328 0.198 0.000 1.037 95 H CA 1.555 57.602 56.048 -0.002 0.000 1.250 95 H CB 0.474 30.135 29.762 -0.168 0.000 1.373 95 H HN 0.762 nan 8.280 nan 0.000 0.580 96 S N -1.102 114.810 115.700 0.354 0.000 2.603 96 S HA 0.009 4.479 4.470 0.000 0.000 0.220 96 S C 2.165 176.826 174.600 0.101 0.000 0.967 96 S CA 0.251 58.593 58.200 0.237 0.000 0.920 96 S CB 0.105 63.334 63.200 0.049 0.000 0.773 96 S HN 0.466 nan 8.310 nan 0.000 0.529 97 G N 0.634 109.459 108.800 0.041 0.000 2.470 97 G HA2 -0.038 3.922 3.960 0.000 0.000 0.220 97 G HA3 -0.038 3.922 3.960 0.000 0.000 0.220 97 G C 0.937 175.785 174.900 -0.088 0.000 1.121 97 G CA 0.413 45.450 45.100 -0.104 0.000 0.766 97 G HN 0.593 nan 8.290 nan 0.000 0.553 98 F N 1.145 121.224 119.950 0.216 0.000 2.262 98 F HA 0.159 4.686 4.527 -0.000 0.000 0.292 98 F C 3.090 178.996 175.800 0.177 0.000 1.081 98 F CA 1.100 59.300 58.000 0.332 0.000 1.355 98 F CB 0.020 39.347 39.000 0.546 0.000 1.069 98 F HN 0.207 nan 8.300 nan 0.000 0.506 99 K N 1.001 121.534 120.400 0.223 0.000 2.009 99 K HA -0.187 4.133 4.320 0.000 0.000 0.210 99 K C 1.897 178.486 176.600 -0.019 0.000 1.049 99 K CA 2.006 58.303 56.287 0.015 0.000 0.929 99 K CB -1.870 30.512 32.500 -0.197 0.000 0.714 99 K HN 0.395 nan 8.250 nan 0.000 0.440 100 E N 0.978 121.151 120.200 -0.045 0.000 2.058 100 E HA -0.076 4.274 4.350 0.000 0.000 0.194 100 E C 2.183 178.666 176.600 -0.194 0.000 0.997 100 E CA 1.539 57.879 56.400 -0.101 0.000 0.801 100 E CB -0.583 nan 29.700 nan 0.000 0.746 100 E HN 0.566 nan 8.360 nan 0.000 0.450 101 L N -1.033 120.041 121.223 -0.247 0.000 2.131 101 L HA 0.045 4.385 4.340 0.000 0.000 0.206 101 L C 2.761 179.159 176.870 -0.786 0.000 1.087 101 L CA 0.639 55.065 54.840 -0.689 0.000 0.767 101 L CB -0.125 41.508 42.059 -0.710 0.000 0.917 101 L HN 0.314 nan 8.230 nan 0.000 0.441 102 L N 0.163 121.313 121.223 -0.122 0.000 2.042 102 L HA -0.221 4.119 4.340 0.000 0.000 0.210 102 L C 2.747 179.642 176.870 0.041 0.000 1.076 102 L CA 2.609 57.531 54.840 0.136 0.000 0.749 102 L CB -0.718 41.536 42.059 0.325 0.000 0.893 102 L HN 0.469 nan 8.230 nan 0.000 0.432 103 T N -3.424 111.113 114.554 -0.028 0.000 2.732 103 T HA -0.065 4.285 4.350 0.000 0.000 0.261 103 T C 1.969 176.662 174.700 -0.011 0.000 1.040 103 T CA 1.148 63.250 62.100 0.004 0.000 1.145 103 T CB -1.038 67.819 68.868 -0.019 0.000 0.866 103 T HN 0.349 nan 8.240 nan 0.000 0.427 104 A N 2.093 124.836 122.820 -0.127 0.000 1.900 104 A HA -0.155 4.165 4.320 0.000 0.000 0.225 104 A C 2.089 179.773 177.584 0.167 0.000 1.414 104 A CA 2.476 54.465 52.037 -0.081 0.000 0.702 104 A CB -1.460 17.335 19.000 -0.340 0.000 0.845 104 A HN 0.531 nan 8.150 nan 0.000 0.478 105 F N -0.456 119.521 119.950 0.045 0.000 2.039 105 F HA -0.091 4.436 4.527 -0.000 0.000 0.294 105 F C 2.384 178.310 175.800 0.210 0.000 1.130 105 F CA 1.048 59.175 58.000 0.211 0.000 1.189 105 F CB -1.587 37.485 39.000 0.121 0.000 0.983 105 F HN 0.305 nan 8.300 nan 0.000 0.471 106 N N 0.124 119.065 118.700 0.401 0.000 2.166 106 N HA -0.161 4.579 4.740 0.000 0.000 0.186 106 N C 1.866 177.464 175.510 0.147 0.000 1.019 106 N CA 1.092 54.297 53.050 0.260 0.000 0.856 106 N CB -0.135 38.500 38.487 0.247 0.000 0.993 106 N HN 0.296 nan 8.380 nan 0.000 0.426 107 K N 1.818 122.291 120.400 0.121 0.000 2.011 107 K HA -0.077 4.243 4.320 0.000 0.000 0.215 107 K C -0.947 175.680 176.600 0.046 0.000 0.978 107 K CA 1.309 57.638 56.287 0.070 0.000 1.028 107 K CB -1.761 nan 32.500 nan 0.000 0.968 107 K HN 0.064 nan 8.250 nan 0.000 0.511 108 P HA 0.164 nan 4.420 nan 0.000 0.197 108 P C 0.078 177.326 177.300 -0.086 0.000 1.115 108 P CA 1.550 64.641 63.100 -0.016 0.000 0.896 108 P CB 0.190 31.888 31.700 -0.004 0.000 0.737 109 R N -0.980 119.512 120.500 -0.014 0.000 3.301 109 R HA -0.205 4.135 4.340 0.000 0.000 0.249 109 R C 0.458 176.525 176.300 -0.389 0.000 0.964 109 R CA 1.200 57.297 56.100 -0.005 0.000 0.653 109 R CB -3.249 27.229 30.300 0.296 0.000 1.043 109 R HN 0.730 nan 8.270 nan 0.000 0.454 110 N N 0.849 119.422 118.700 -0.211 0.000 2.231 110 N HA 0.369 5.109 4.740 0.000 0.000 0.223 110 N C 1.141 176.524 175.510 -0.213 0.000 1.329 110 N CA 0.609 53.525 53.050 -0.225 0.000 0.889 110 N CB 0.085 38.517 38.487 -0.092 0.000 1.125 110 N HN 1.318 nan 8.380 nan 0.000 0.447 111 N N -2.535 116.082 118.700 -0.139 0.000 3.016 111 N HA -0.139 4.601 4.740 0.000 0.000 0.223 111 N C -0.970 174.567 175.510 0.045 0.000 0.922 111 N CA 1.585 54.624 53.050 -0.020 0.000 0.998 111 N CB -2.067 36.459 38.487 0.063 0.000 1.064 111 N HN 1.242 nan 8.380 nan 0.000 0.566 112 Y N -2.487 117.778 120.300 -0.058 0.000 2.465 112 Y HA 0.612 5.163 4.550 0.001 0.000 0.323 112 Y C -1.110 174.720 175.900 -0.117 0.000 1.191 112 Y CA -1.016 56.981 58.100 -0.171 0.000 1.082 112 Y CB 0.695 39.086 38.460 -0.116 0.000 1.334 112 Y HN -0.075 nan 8.280 nan 0.000 0.449 113 S N 3.664 119.347 115.700 -0.029 0.000 2.433 113 S HA 0.589 5.059 4.470 0.000 0.000 0.310 113 S C -0.990 173.727 174.600 0.196 0.000 1.097 113 S CA -0.630 57.593 58.200 0.038 0.000 1.103 113 S CB 0.585 63.778 63.200 -0.012 0.000 0.992 113 S HN 0.810 nan 8.310 nan 0.000 0.469 114 L N 5.105 126.554 121.223 0.377 0.000 2.935 114 L HA 0.505 4.845 4.340 0.000 0.000 0.243 114 L C 0.688 177.781 176.870 0.372 0.000 1.313 114 L CA -0.279 54.834 54.840 0.456 0.000 0.969 114 L CB -0.089 42.272 42.059 0.503 0.000 1.320 114 L HN 0.706 nan 8.230 nan 0.000 0.511 115 R N 0.745 121.446 120.500 0.334 0.000 2.489 115 R HA 0.593 4.933 4.340 0.000 0.000 0.287 115 R C -0.075 176.380 176.300 0.257 0.000 1.053 115 R CA 0.613 56.885 56.100 0.287 0.000 1.036 115 R CB 0.839 nan 30.300 nan 0.000 0.966 115 R HN 0.463 nan 8.270 nan 0.000 0.432 116 S N -0.278 115.529 115.700 0.179 0.000 2.632 116 S HA 0.837 5.307 4.470 0.000 0.000 0.289 116 S C -1.339 173.255 174.600 -0.011 0.000 1.115 116 S CA 0.030 58.297 58.200 0.111 0.000 0.889 116 S CB 1.992 65.302 63.200 0.183 0.000 1.116 116 S HN 1.759 nan 8.310 nan 0.000 0.486 117 A N 3.003 125.779 122.820 -0.073 0.000 2.651 117 A HA 0.573 4.893 4.320 0.000 0.000 0.290 117 A C -1.025 176.595 177.584 0.060 0.000 1.185 117 A CA -0.723 51.193 52.037 -0.201 0.000 0.746 117 A CB 0.096 18.793 19.000 -0.505 0.000 1.213 117 A HN 0.811 nan 8.150 nan 0.000 0.429 118 N N 0.877 119.698 118.700 0.201 0.000 2.354 118 N HA 0.804 5.544 4.740 0.000 0.000 0.287 118 N C -0.023 175.615 175.510 0.213 0.000 1.016 118 N CA -0.479 52.655 53.050 0.139 0.000 0.871 118 N CB 1.955 40.414 38.487 -0.047 0.000 1.299 118 N HN 0.869 nan 8.380 nan 0.000 0.482 119 R N 1.315 121.822 120.500 0.011 0.000 2.752 119 R HA 0.640 4.980 4.340 0.000 0.000 0.271 119 R C -1.825 174.271 176.300 -0.338 0.000 1.026 119 R CA -0.551 55.391 56.100 -0.263 0.000 0.901 119 R CB 0.783 30.567 30.300 -0.860 0.000 1.243 119 R HN 0.564 nan 8.270 nan 0.000 0.463 120 I N 2.049 122.445 120.570 -0.290 0.000 2.410 120 I HA 0.523 4.693 4.170 0.000 0.000 0.286 120 I C -1.319 174.769 176.117 -0.049 0.000 1.009 120 I CA -1.026 60.180 61.300 -0.156 0.000 1.111 120 I CB 1.824 39.810 38.000 -0.023 0.000 1.262 120 I HN 0.614 nan 8.210 nan 0.000 0.443 121 Y N 6.139 126.420 120.300 -0.033 0.000 2.342 121 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 121 Y C 0.123 175.997 175.900 -0.044 0.000 0.965 121 Y CA -1.097 56.961 58.100 -0.069 0.000 1.159 121 Y CB 1.439 39.899 38.460 0.000 0.000 1.157 121 Y HN 0.119 nan 8.280 nan 0.000 0.486 122 V N 0.505 120.425 119.914 0.011 0.000 3.103 122 V HA 0.820 4.940 4.120 0.000 0.000 0.318 122 V C 0.264 176.240 176.094 -0.198 0.000 1.114 122 V CA -1.408 60.893 62.300 0.002 0.000 1.020 122 V CB 1.178 33.023 31.823 0.038 0.000 1.085 122 V HN 0.713 nan 8.190 nan 0.000 0.446 123 E N 0.077 120.282 120.200 0.008 0.000 2.373 123 E HA 0.469 4.819 4.350 0.000 0.000 0.263 123 E C 1.267 177.790 176.600 -0.128 0.000 1.073 123 E CA 0.051 56.359 56.400 -0.152 0.000 0.894 123 E CB 0.261 29.944 29.700 -0.028 0.000 1.008 123 E HN 1.028 nan 8.360 nan 0.000 0.420 124 K N 0.390 120.685 120.400 -0.175 0.000 2.218 124 K HA -0.165 4.155 4.320 0.000 0.000 0.205 124 K C 2.375 178.910 176.600 -0.109 0.000 1.046 124 K CA 2.453 58.661 56.287 -0.132 0.000 0.933 124 K CB -1.172 nan 32.500 nan 0.000 0.728 124 K HN 0.802 nan 8.250 nan 0.000 0.454 125 T N -0.821 113.636 114.554 -0.162 0.000 2.701 125 T HA -0.077 4.273 4.350 0.000 0.000 0.263 125 T C 0.877 175.477 174.700 -0.168 0.000 1.040 125 T CA 0.728 62.700 62.100 -0.213 0.000 1.147 125 T CB -0.528 68.123 68.868 -0.361 0.000 0.865 125 T HN 0.480 nan 8.240 nan 0.000 0.426 126 Y N 1.734 122.006 120.300 -0.045 0.000 2.709 126 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 126 Y C 0.827 176.701 175.900 -0.043 0.000 1.267 126 Y CA -0.401 57.674 58.100 -0.043 0.000 1.486 126 Y CB 0.028 38.459 38.460 -0.048 0.000 1.356 126 Y HN 0.373 nan 8.280 nan 0.000 0.639 127 A N 1.851 124.771 122.820 0.166 0.000 2.271 127 A HA 0.725 5.045 4.320 0.000 0.000 0.317 127 A C -0.692 176.913 177.584 0.034 0.000 1.245 127 A CA -0.587 51.492 52.037 0.070 0.000 0.857 127 A CB -0.263 18.768 19.000 0.053 0.000 1.175 127 A HN 0.967 nan 8.150 nan 0.000 0.512 128 L N 1.819 123.056 121.223 0.023 0.000 2.265 128 L HA 0.750 5.090 4.340 0.000 0.000 0.288 128 L C 0.439 177.329 176.870 0.033 0.000 1.058 128 L CA -0.183 54.666 54.840 0.014 0.000 0.809 128 L CB 0.093 42.169 42.059 0.029 0.000 1.179 128 L HN 1.563 nan 8.230 nan 0.000 0.429 129 L N 3.595 124.839 121.223 0.034 0.000 2.356 129 L HA 0.522 4.862 4.340 0.000 0.000 0.282 129 L C -0.183 176.738 176.870 0.084 0.000 1.132 129 L CA -1.092 53.776 54.840 0.048 0.000 0.923 129 L CB -0.727 41.353 42.059 0.035 0.000 1.278 129 L HN 0.775 nan 8.230 nan 0.000 0.436 130 P HA -0.361 nan 4.420 nan 0.000 0.235 130 P C 1.860 179.205 177.300 0.075 0.000 1.116 130 P CA 2.781 65.922 63.100 0.069 0.000 0.991 130 P CB -0.047 31.678 31.700 0.041 0.000 0.764 131 T N -2.553 112.039 114.554 0.064 0.000 2.649 131 T HA -0.295 4.055 4.350 0.000 0.000 0.268 131 T C 1.509 176.241 174.700 0.054 0.000 1.036 131 T CA 1.977 64.106 62.100 0.048 0.000 1.157 131 T CB -1.330 67.562 68.868 0.040 0.000 0.861 131 T HN 0.209 nan 8.240 nan 0.000 0.445 132 Y N 2.099 122.396 120.300 -0.005 0.000 2.128 132 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 132 Y C 2.124 178.035 175.900 0.017 0.000 1.154 132 Y CA 1.187 59.285 58.100 -0.004 0.000 1.149 132 Y CB -0.521 37.932 38.460 -0.012 0.000 0.976 132 Y HN 0.136 nan 8.280 nan 0.000 0.505 133 L N -0.301 120.998 121.223 0.127 0.000 2.046 133 L HA -0.284 4.056 4.340 0.000 0.000 0.208 133 L C 2.954 179.813 176.870 -0.019 0.000 1.077 133 L CA 1.632 56.510 54.840 0.063 0.000 0.747 133 L CB -1.609 40.510 42.059 0.099 0.000 0.896 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 Q N 0.747 120.540 119.800 -0.011 0.000 2.084 134 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 134 Q C 2.148 178.128 176.000 -0.034 0.000 0.978 134 Q CA 1.995 57.788 55.803 -0.015 0.000 0.844 134 Q CB -0.962 27.774 28.738 -0.003 0.000 0.898 134 Q HN 0.596 nan 8.270 nan 0.000 0.426 135 L N 0.032 121.205 121.223 -0.083 0.000 2.095 135 L HA -0.074 4.266 4.340 0.000 0.000 0.204 135 L C 2.871 179.666 176.870 -0.125 0.000 1.080 135 L CA 1.287 56.074 54.840 -0.088 0.000 0.759 135 L CB -0.247 41.694 42.059 -0.196 0.000 0.914 135 L HN 0.327 nan 8.230 nan 0.000 0.439 136 S N 0.117 115.655 115.700 -0.270 0.000 2.356 136 S HA -0.233 4.237 4.470 0.000 0.000 0.223 136 S C 2.486 177.097 174.600 0.019 0.000 1.032 136 S CA 1.858 59.987 58.200 -0.118 0.000 1.005 136 S CB -0.415 62.636 63.200 -0.250 0.000 0.867 136 S HN 0.483 nan 8.310 nan 0.000 0.449 137 K N 1.371 121.766 120.400 -0.008 0.000 2.063 137 K HA -0.115 4.205 4.320 0.000 0.000 0.208 137 K C 2.249 178.847 176.600 -0.005 0.000 1.048 137 K CA 2.126 58.425 56.287 0.020 0.000 0.928 137 K CB -1.733 30.774 32.500 0.013 0.000 0.713 137 K HN 0.561 nan 8.250 nan 0.000 0.442 138 K N 0.082 120.469 120.400 -0.022 0.000 1.991 138 K HA -0.120 4.200 4.320 0.000 0.000 0.212 138 K C 2.328 178.812 176.600 -0.193 0.000 1.049 138 K CA 1.926 58.158 56.287 -0.091 0.000 0.932 138 K CB -1.056 31.403 32.500 -0.068 0.000 0.717 138 K HN 0.684 nan 8.250 nan 0.000 0.441 139 Y N -1.348 118.697 120.300 -0.425 0.000 2.301 139 Y HA 0.148 4.698 4.550 0.000 0.000 0.295 139 Y C 1.737 177.276 175.900 -0.602 0.000 1.119 139 Y CA 0.445 58.151 58.100 -0.658 0.000 1.162 139 Y CB -0.105 37.612 38.460 -1.238 0.000 1.046 139 Y HN 0.319 nan 8.280 nan 0.000 0.538 140 Y N 0.174 120.541 120.300 0.112 0.000 2.625 140 Y HA 0.358 4.908 4.550 0.000 0.000 0.285 140 Y C 1.373 177.315 175.900 0.070 0.000 1.168 140 Y CA -0.603 57.537 58.100 0.066 0.000 1.250 140 Y CB -0.993 37.465 38.460 -0.003 0.000 1.130 140 Y HN 0.047 nan 8.280 nan 0.000 0.526 141 K N 0.320 120.805 120.400 0.142 0.000 3.585 141 K HA 0.048 4.368 4.320 0.000 0.000 0.272 141 K C 0.089 176.793 176.600 0.173 0.000 0.828 141 K CA 1.114 57.478 56.287 0.129 0.000 0.631 141 K CB -2.144 30.430 32.500 0.123 0.000 1.636 141 K HN 0.796 nan 8.250 nan 0.000 0.448 142 A N 0.155 123.079 122.820 0.173 0.000 2.540 142 A HA 0.691 5.011 4.320 0.000 0.000 0.297 142 A C -0.873 176.783 177.584 0.121 0.000 1.056 142 A CA -0.441 51.701 52.037 0.174 0.000 0.700 142 A CB 1.167 20.286 19.000 0.197 0.000 1.280 142 A HN 0.656 nan 8.150 nan 0.000 0.398 143 E N 2.107 122.364 120.200 0.095 0.000 2.210 143 E HA 0.553 4.903 4.350 0.000 0.000 0.266 143 E C -2.883 173.754 176.600 0.061 0.000 0.883 143 E CA -1.944 54.504 56.400 0.081 0.000 0.761 143 E CB 1.839 31.579 29.700 0.066 0.000 1.156 143 E HN 0.345 nan 8.360 nan 0.000 0.412 144 P HA -0.006 nan 4.420 nan 0.000 0.271 144 P C -1.019 176.316 177.300 0.058 0.000 1.220 144 P CA -0.139 63.014 63.100 0.090 0.000 0.768 144 P CB 0.531 32.315 31.700 0.140 0.000 0.848 145 Q N 1.652 121.503 119.800 0.085 0.000 2.290 145 Q HA 0.235 4.575 4.340 0.000 0.000 0.259 145 Q C -0.325 175.634 176.000 -0.068 0.000 0.941 145 Q CA -0.572 55.226 55.803 -0.009 0.000 0.912 145 Q CB 1.011 29.694 28.738 -0.091 0.000 1.244 145 Q HN 0.094 nan 8.270 nan 0.000 0.441 146 K N 1.450 121.785 120.400 -0.107 0.000 2.312 146 K HA 0.418 4.738 4.320 0.000 0.000 0.287 146 K C 0.309 176.757 176.600 -0.255 0.000 1.062 146 K CA -0.418 55.782 56.287 -0.145 0.000 0.934 146 K CB 0.444 32.889 32.500 -0.090 0.000 1.027 146 K HN 0.564 nan 8.250 nan 0.000 0.478 147 V N -0.727 118.947 119.914 -0.401 0.000 3.113 147 V HA 0.535 4.655 4.120 0.000 0.000 0.316 147 V C 0.114 175.925 176.094 -0.471 0.000 1.125 147 V CA -1.214 60.796 62.300 -0.483 0.000 1.026 147 V CB 2.129 33.547 31.823 -0.675 0.000 1.080 147 V HN 0.849 nan 8.190 nan 0.000 0.444 148 N N 0.577 119.089 118.700 -0.313 0.000 2.645 148 N HA 0.347 5.087 4.740 0.000 0.000 0.233 148 N C 0.010 175.507 175.510 -0.020 0.000 1.058 148 N CA -0.331 52.619 53.050 -0.167 0.000 0.942 148 N CB 0.300 38.734 38.487 -0.088 0.000 1.210 148 N HN 0.798 nan 8.380 nan 0.000 0.512 149 F N 2.047 121.979 119.950 -0.031 0.000 2.416 149 F HA -0.043 4.484 4.527 0.000 0.000 0.296 149 F C 2.721 178.507 175.800 -0.022 0.000 1.099 149 F CA 0.273 58.264 58.000 -0.015 0.000 1.427 149 F CB 0.178 39.182 39.000 0.008 0.000 1.079 149 F HN 0.465 nan 8.300 nan 0.000 0.536 150 K N -0.233 120.255 120.400 0.147 0.000 2.089 150 K HA -0.259 4.061 4.320 0.000 0.000 0.210 150 K C 1.678 178.302 176.600 0.039 0.000 1.048 150 K CA 2.276 58.597 56.287 0.057 0.000 0.926 150 K CB -1.414 nan 32.500 nan 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.448 151 T N -3.086 111.491 114.554 0.037 0.000 3.328 151 T HA 0.555 4.905 4.350 0.000 0.000 0.305 151 T C -0.094 174.623 174.700 0.029 0.000 0.939 151 T CA 0.624 62.739 62.100 0.024 0.000 0.950 151 T CB 0.014 68.885 68.868 0.005 0.000 1.182 151 T HN 0.675 nan 8.240 nan 0.000 0.545 152 A N 2.095 124.946 122.820 0.052 0.000 3.045 152 A HA 0.527 4.847 4.320 0.000 0.000 0.244 152 A C -1.639 176.005 177.584 0.100 0.000 0.917 152 A CA -0.708 51.361 52.037 0.053 0.000 1.075 152 A CB 0.618 19.635 19.000 0.028 0.000 1.202 152 A HN 0.306 nan 8.150 nan 0.000 0.486 153 P HA -0.157 nan 4.420 nan 0.000 0.213 153 P C 1.440 178.787 177.300 0.079 0.000 1.170 153 P CA 2.453 65.615 63.100 0.103 0.000 0.893 153 P CB 0.066 31.784 31.700 0.031 0.000 0.784 154 E N 0.621 120.850 120.200 0.048 0.000 2.267 154 E HA -0.251 4.099 4.350 0.000 0.000 0.197 154 E C 2.075 178.707 176.600 0.053 0.000 0.998 154 E CA 1.792 58.217 56.400 0.042 0.000 0.830 154 E CB -1.280 28.438 29.700 0.029 0.000 0.751 154 E HN 0.579 nan 8.360 nan 0.000 0.491 155 Q N -0.411 119.423 119.800 0.058 0.000 2.084 155 Q HA -0.074 4.267 4.340 0.000 0.000 0.194 155 Q C 2.531 178.568 176.000 0.062 0.000 0.969 155 Q CA 1.217 57.049 55.803 0.049 0.000 0.829 155 Q CB -0.056 28.701 28.738 0.031 0.000 0.904 155 Q HN 0.439 nan 8.270 nan 0.000 0.464 156 S N 1.266 117.019 115.700 0.087 0.000 2.378 156 S HA -0.337 4.133 4.470 0.000 0.000 0.229 156 S C 1.796 176.478 174.600 0.135 0.000 1.052 156 S CA 1.862 60.122 58.200 0.100 0.000 1.084 156 S CB -0.615 62.751 63.200 0.277 0.000 0.950 156 S HN 0.461 nan 8.310 nan 0.000 0.440 157 R N 1.618 122.219 120.500 0.168 0.000 2.122 157 R HA -0.244 4.097 4.340 0.000 0.000 0.236 157 R C 2.503 178.881 176.300 0.129 0.000 1.129 157 R CA 2.533 58.723 56.100 0.150 0.000 0.925 157 R CB -0.778 29.581 30.300 0.097 0.000 0.850 157 R HN 0.399 nan 8.270 nan 0.000 0.431 158 K N -0.177 120.280 120.400 0.095 0.000 2.089 158 K HA -0.254 4.066 4.320 0.000 0.000 0.210 158 K C 2.366 179.026 176.600 0.099 0.000 1.048 158 K CA 2.660 58.999 56.287 0.086 0.000 0.926 158 K CB -1.881 30.657 32.500 0.062 0.000 0.714 158 K HN 0.755 nan 8.250 nan 0.000 0.448 159 E N 0.987 121.232 120.200 0.075 0.000 2.058 159 E HA -0.133 4.217 4.350 0.000 0.000 0.194 159 E C 2.127 178.809 176.600 0.136 0.000 0.997 159 E CA 1.620 58.054 56.400 0.055 0.000 0.801 159 E CB -0.651 nan 29.700 nan 0.000 0.746 159 E HN 0.720 nan 8.360 nan 0.000 0.450 160 I N 1.061 121.742 120.570 0.184 0.000 2.090 160 I HA -0.261 3.909 4.170 0.000 0.000 0.236 160 I C 2.476 178.814 176.117 0.369 0.000 1.064 160 I CA 1.777 63.324 61.300 0.411 0.000 1.324 160 I CB -0.620 37.663 38.000 0.471 0.000 1.044 160 I HN 0.316 nan 8.210 nan 0.000 0.399 161 N N 0.037 118.887 118.700 0.250 0.000 2.417 161 N HA -0.162 4.578 4.740 0.000 0.000 0.187 161 N C 1.502 177.120 175.510 0.182 0.000 1.027 161 N CA 1.504 54.670 53.050 0.195 0.000 0.891 161 N CB -0.119 38.452 38.487 0.139 0.000 0.956 161 N HN 0.451 nan 8.380 nan 0.000 0.442 162 T N -0.572 114.104 114.554 0.203 0.000 2.901 162 T HA -0.087 4.263 4.350 0.000 0.000 0.252 162 T C 1.245 176.079 174.700 0.224 0.000 1.035 162 T CA 0.239 62.442 62.100 0.172 0.000 1.142 162 T CB -0.276 68.679 68.868 0.145 0.000 0.869 162 T HN 0.389 nan 8.240 nan 0.000 0.442 163 W N 2.459 123.827 121.300 0.114 0.000 2.321 163 W HA -0.207 4.453 4.660 0.000 0.000 0.306 163 W C 1.934 178.516 176.519 0.105 0.000 1.217 163 W CA 0.901 58.322 57.345 0.126 0.000 1.257 163 W CB -0.783 28.803 29.460 0.211 0.000 1.145 163 W HN -0.023 nan 8.180 nan 0.000 0.509 164 V N 0.454 120.500 119.914 0.219 0.000 2.233 164 V HA -0.369 3.751 4.120 0.000 0.000 0.247 164 V C 2.198 178.258 176.094 -0.056 0.000 1.050 164 V CA 2.477 64.788 62.300 0.018 0.000 1.010 164 V CB -1.362 30.542 31.823 0.134 0.000 0.637 164 V HN 0.232 nan 8.190 nan 0.000 0.444 165 E N 0.347 120.561 120.200 0.023 0.000 2.097 165 E HA -0.303 4.047 4.350 0.000 0.000 0.196 165 E C 2.418 178.986 176.600 -0.053 0.000 1.000 165 E CA 2.272 58.673 56.400 0.002 0.000 0.804 165 E CB -0.196 29.525 29.700 0.035 0.000 0.740 165 E HN 0.657 nan 8.360 nan 0.000 0.454 166 K N 0.429 120.789 120.400 -0.066 0.000 2.057 166 K HA -0.113 4.207 4.320 0.000 0.000 0.206 166 K C 1.931 178.429 176.600 -0.170 0.000 1.050 166 K CA 1.454 57.686 56.287 -0.091 0.000 0.935 166 K CB -0.642 31.830 32.500 -0.047 0.000 0.715 166 K HN 0.093 nan 8.250 nan 0.000 0.439 167 Q N 0.167 119.778 119.800 -0.316 0.000 2.436 167 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 167 Q C 1.672 177.560 176.000 -0.187 0.000 0.965 167 Q CA 1.746 57.339 55.803 -0.350 0.000 0.910 167 Q CB 0.240 28.533 28.738 -0.742 0.000 0.980 167 Q HN 0.837 nan 8.270 nan 0.000 0.491 168 T N -3.093 111.372 114.554 -0.147 0.000 3.092 168 T HA 0.137 4.487 4.350 0.000 0.000 0.258 168 T C 0.120 174.645 174.700 -0.291 0.000 1.031 168 T CA -0.186 61.866 62.100 -0.080 0.000 0.925 168 T CB 0.449 69.326 68.868 0.016 0.000 1.036 168 T HN -0.009 nan 8.240 nan 0.000 0.544 169 E N 0.470 120.507 120.200 -0.271 0.000 2.759 169 E HA -0.171 4.179 4.350 0.000 0.000 0.280 169 E C 0.430 176.871 176.600 -0.264 0.000 1.009 169 E CA 0.832 57.025 56.400 -0.346 0.000 0.849 169 E CB -2.443 26.829 29.700 -0.714 0.000 1.415 169 E HN 0.726 nan 8.360 nan 0.000 0.412 170 S N -3.986 111.623 115.700 -0.153 0.000 3.490 170 S HA -0.326 4.144 4.470 0.000 0.000 0.301 170 S C 1.311 175.876 174.600 -0.058 0.000 1.233 170 S CA 2.108 60.260 58.200 -0.081 0.000 0.914 170 S CB -1.744 61.416 63.200 -0.068 0.000 1.047 170 S HN 0.767 nan 8.310 nan 0.000 0.602 171 K N -0.031 120.339 120.400 -0.051 0.000 2.356 171 K HA 0.476 4.796 4.320 0.000 0.000 0.195 171 K C 0.426 177.112 176.600 0.143 0.000 1.037 171 K CA 0.984 57.290 56.287 0.032 0.000 1.014 171 K CB 0.128 32.681 32.500 0.090 0.000 0.815 171 K HN 0.554 nan 8.250 nan 0.000 0.507 172 I N 2.219 122.884 120.570 0.158 0.000 2.330 172 I HA 0.291 4.461 4.170 0.000 0.000 0.286 172 I C 1.109 177.290 176.117 0.106 0.000 1.025 172 I CA -0.741 60.665 61.300 0.177 0.000 1.197 172 I CB 0.333 38.439 38.000 0.176 0.000 1.358 172 I HN 0.362 nan 8.210 nan 0.000 0.467 173 K N 6.717 127.174 120.400 0.096 0.000 2.613 173 K HA 0.095 4.415 4.320 0.000 0.000 0.186 173 K C 0.616 177.267 176.600 0.085 0.000 1.126 173 K CA 0.415 56.748 56.287 0.076 0.000 1.230 173 K CB -0.473 32.065 32.500 0.064 0.000 1.713 173 K HN 0.669 nan 8.250 nan 0.000 0.491 174 N N 1.737 120.485 118.700 0.080 0.000 2.605 174 N HA 0.059 4.799 4.740 0.000 0.000 0.282 174 N C 0.812 176.377 175.510 0.091 0.000 1.206 174 N CA -0.064 53.035 53.050 0.083 0.000 1.074 174 N CB 0.689 39.217 38.487 0.069 0.000 1.434 174 N HN 0.430 nan 8.380 nan 0.000 0.506 175 L N 1.879 123.165 121.223 0.104 0.000 2.042 175 L HA -0.035 4.305 4.340 0.000 0.000 0.210 175 L C 0.436 177.364 176.870 0.097 0.000 1.076 175 L CA 1.684 56.587 54.840 0.106 0.000 0.749 175 L CB 0.058 42.187 42.059 0.118 0.000 0.893 175 L HN 0.405 nan 8.230 nan 0.000 0.432 176 L N -0.486 120.797 121.223 0.099 0.000 2.317 176 L HA 0.373 4.714 4.340 0.000 0.000 0.281 176 L C 0.121 177.029 176.870 0.063 0.000 1.024 176 L CA -0.513 54.376 54.840 0.081 0.000 0.810 176 L CB 1.566 43.681 42.059 0.093 0.000 1.240 176 L HN -0.099 nan 8.230 nan 0.000 0.427 177 S N 0.248 115.976 115.700 0.046 0.000 2.617 177 S HA 0.109 4.579 4.470 0.000 0.000 0.283 177 S C 0.989 175.601 174.600 0.022 0.000 1.189 177 S CA -0.533 57.689 58.200 0.036 0.000 1.036 177 S CB 1.812 65.032 63.200 0.032 0.000 1.014 177 S HN 0.718 nan 8.310 nan 0.000 0.522 178 S N 1.187 116.899 115.700 0.020 0.000 2.428 178 S HA -0.193 4.277 4.470 0.000 0.000 0.240 178 S C 1.034 175.632 174.600 -0.004 0.000 1.036 178 S CA 1.783 59.989 58.200 0.010 0.000 1.009 178 S CB -0.532 62.675 63.200 0.012 0.000 0.803 178 S HN 0.724 nan 8.310 nan 0.000 0.486 179 D N 0.070 120.469 120.400 -0.003 0.000 2.348 179 D HA 0.023 4.663 4.640 0.000 0.000 0.211 179 D C 0.856 177.141 176.300 -0.024 0.000 0.998 179 D CA 0.298 54.291 54.000 -0.012 0.000 0.873 179 D CB -0.223 40.574 40.800 -0.005 0.000 0.925 179 D HN 0.505 nan 8.370 nan 0.000 0.524 180 D N 0.665 121.053 120.400 -0.020 0.000 2.354 180 D HA 0.034 4.675 4.640 0.000 0.000 0.209 180 D C 0.319 176.570 176.300 -0.083 0.000 1.015 180 D CA 0.346 54.327 54.000 -0.031 0.000 0.867 180 D CB 1.669 42.470 40.800 0.001 0.000 0.933 180 D HN 0.035 nan 8.370 nan 0.000 0.520 181 V N 1.352 121.210 119.914 -0.094 0.000 2.483 181 V HA 0.337 4.457 4.120 0.000 0.000 0.297 181 V C -0.017 175.986 176.094 -0.153 0.000 1.027 181 V CA -0.680 61.508 62.300 -0.187 0.000 0.855 181 V CB 2.479 34.229 31.823 -0.121 0.000 0.995 181 V HN -0.174 nan 8.190 nan 0.000 0.424 182 K N 2.059 122.333 120.400 -0.210 0.000 2.399 182 K HA 0.756 5.076 4.320 0.000 0.000 0.260 182 K C 0.851 177.388 176.600 -0.105 0.000 1.049 182 K CA -0.361 55.856 56.287 -0.117 0.000 0.890 182 K CB 2.242 34.692 32.500 -0.083 0.000 1.430 182 K HN 0.515 nan 8.250 nan 0.000 0.459 183 A N 0.055 122.855 122.820 -0.034 0.000 2.119 183 A HA -0.041 4.279 4.320 0.000 0.000 0.216 183 A C 1.410 178.997 177.584 0.005 0.000 1.152 183 A CA 1.422 53.465 52.037 0.009 0.000 0.708 183 A CB -0.554 18.453 19.000 0.012 0.000 0.805 183 A HN 0.689 nan 8.150 nan 0.000 0.460 184 T N 0.137 114.676 114.554 -0.025 0.000 3.067 184 T HA 0.029 4.379 4.350 0.000 0.000 0.261 184 T C 0.852 175.539 174.700 -0.021 0.000 1.110 184 T CA 0.833 62.924 62.100 -0.015 0.000 1.113 184 T CB -0.324 68.530 68.868 -0.023 0.000 0.917 184 T HN 0.401 nan 8.240 nan 0.000 0.499 185 T N 1.918 116.415 114.554 -0.095 0.000 2.940 185 T HA 0.479 4.829 4.350 0.000 0.000 0.309 185 T C 1.321 176.055 174.700 0.058 0.000 1.056 185 T CA 0.235 62.226 62.100 -0.182 0.000 1.137 185 T CB 1.147 69.618 68.868 -0.661 0.000 0.976 185 T HN 0.470 nan 8.240 nan 0.000 0.547 186 R N 1.603 122.181 120.500 0.130 0.000 2.580 186 R HA 0.613 4.953 4.340 0.000 0.000 0.169 186 R C 0.047 176.555 176.300 0.347 0.000 1.399 186 R CA 0.033 56.322 56.100 0.315 0.000 1.206 186 R CB -0.436 29.963 30.300 0.165 0.000 1.215 186 R HN 0.528 nan 8.270 nan 0.000 0.486 187 L N 1.840 123.138 121.223 0.124 0.000 2.319 187 L HA 0.685 5.025 4.340 0.000 0.000 0.281 187 L C -1.093 175.841 176.870 0.105 0.000 1.005 187 L CA -0.841 54.055 54.840 0.093 0.000 0.828 187 L CB 1.651 43.626 42.059 -0.140 0.000 1.227 187 L HN 0.412 nan 8.230 nan 0.000 0.415 188 I N 6.118 126.827 120.570 0.230 0.000 2.355 188 I HA 0.279 4.449 4.170 0.000 0.000 0.288 188 I C -0.937 175.217 176.117 0.060 0.000 0.999 188 I CA -0.754 60.637 61.300 0.151 0.000 1.163 188 I CB 1.755 39.897 38.000 0.237 0.000 1.316 188 I HN 0.499 nan 8.210 nan 0.000 0.454 189 L N 9.721 130.951 121.223 0.012 0.000 2.262 189 L HA 0.479 4.819 4.340 0.000 0.000 0.288 189 L C -0.302 176.555 176.870 -0.021 0.000 1.035 189 L CA -0.303 54.515 54.840 -0.038 0.000 0.820 189 L CB 1.255 43.301 42.059 -0.022 0.000 1.204 189 L HN 0.407 nan 8.230 nan 0.000 0.424 190 V N 3.799 123.679 119.914 -0.056 0.000 2.532 190 V HA 0.731 4.851 4.120 0.000 0.000 0.295 190 V C -0.712 175.394 176.094 0.020 0.000 1.041 190 V CA -0.259 62.047 62.300 0.011 0.000 0.926 190 V CB 1.641 33.495 31.823 0.051 0.000 0.992 190 V HN 1.012 nan 8.190 nan 0.000 0.457 191 N N 3.556 122.263 118.700 0.013 0.000 2.571 191 N HA 0.753 5.493 4.740 0.000 0.000 0.286 191 N C -0.705 174.696 175.510 -0.182 0.000 1.138 191 N CA -0.469 52.559 53.050 -0.036 0.000 0.859 191 N CB 2.023 40.503 38.487 -0.012 0.000 1.414 191 N HN 1.064 nan 8.380 nan 0.000 0.529 192 A N 2.290 125.010 122.820 -0.166 0.000 2.468 192 A HA 0.946 5.266 4.320 0.000 0.000 0.270 192 A C -0.839 176.628 177.584 -0.194 0.000 1.217 192 A CA -0.920 50.967 52.037 -0.251 0.000 0.908 192 A CB 1.386 20.321 19.000 -0.109 0.000 1.423 192 A HN 0.756 nan 8.150 nan 0.000 0.459 193 I N -1.070 119.406 120.570 -0.155 0.000 2.743 193 I HA 0.294 4.464 4.170 0.000 0.000 0.284 193 I C -1.669 174.453 176.117 0.008 0.000 1.596 193 I CA -0.421 60.857 61.300 -0.035 0.000 1.066 193 I CB 1.169 39.133 38.000 -0.059 0.000 1.473 193 I HN 0.883 nan 8.210 nan 0.000 0.428 194 Y N 7.925 128.244 120.300 0.032 0.000 2.436 194 Y HA 0.731 5.281 4.550 -0.000 0.000 0.336 194 Y C -1.355 174.729 175.900 0.307 0.000 1.318 194 Y CA -0.392 57.774 58.100 0.109 0.000 1.493 194 Y CB 1.508 40.077 38.460 0.183 0.000 1.547 194 Y HN 0.517 nan 8.280 nan 0.000 0.549 195 F N 1.122 120.649 119.950 -0.706 0.000 2.701 195 F HA 0.418 4.945 4.527 0.000 0.000 0.310 195 F C -1.769 173.644 175.800 -0.645 0.000 0.975 195 F CA -0.543 57.149 58.000 -0.514 0.000 1.118 195 F CB -0.347 38.502 39.000 -0.250 0.000 1.399 195 F HN 0.607 nan 8.300 nan 0.000 0.662 196 K N 3.432 123.053 120.400 -1.298 0.000 2.378 196 K HA 1.036 5.356 4.320 0.000 0.000 0.252 196 K C -1.449 174.526 176.600 -1.041 0.000 0.931 196 K CA -0.484 55.221 56.287 -0.969 0.000 0.794 196 K CB 1.831 34.036 32.500 -0.492 0.000 1.181 196 K HN 1.883 nan 8.250 nan 0.000 0.425 197 A N 0.898 123.239 122.820 -0.798 0.000 2.512 197 A HA 0.691 5.011 4.320 0.000 0.000 0.294 197 A C -0.325 177.152 177.584 -0.178 0.000 1.054 197 A CA 0.130 51.864 52.037 -0.506 0.000 0.756 197 A CB 0.403 18.878 19.000 -0.875 0.000 1.293 197 A HN 1.557 nan 8.150 nan 0.000 0.395 198 E N 1.341 121.524 120.200 -0.028 0.000 2.343 198 E HA 0.525 4.875 4.350 0.000 0.000 0.269 198 E C -0.209 176.493 176.600 0.170 0.000 1.047 198 E CA -0.434 55.978 56.400 0.020 0.000 0.874 198 E CB 0.533 30.256 29.700 0.039 0.000 1.033 198 E HN 0.736 nan 8.360 nan 0.000 0.409 199 W N 0.096 121.435 121.300 0.065 0.000 1.975 199 W HA 0.289 4.949 4.660 -0.000 0.000 0.359 199 W C 1.108 177.605 176.519 -0.037 0.000 1.363 199 W CA 0.094 57.394 57.345 -0.075 0.000 1.376 199 W CB 0.659 30.059 29.460 -0.100 0.000 1.231 199 W HN 0.746 nan 8.180 nan 0.000 0.641 200 E N 0.391 120.735 120.200 0.239 0.000 2.109 200 E HA 0.375 4.725 4.350 0.000 0.000 0.278 200 E C -0.893 175.714 176.600 0.011 0.000 0.954 200 E CA -0.482 55.977 56.400 0.098 0.000 0.779 200 E CB 0.628 30.366 29.700 0.064 0.000 1.093 200 E HN 0.336 nan 8.360 nan 0.000 0.401 201 V N 3.401 123.300 119.914 -0.024 0.000 5.149 201 V HA -0.215 3.905 4.120 0.000 0.000 0.365 201 V C -0.391 175.603 176.094 -0.167 0.000 0.607 201 V CA 0.593 62.814 62.300 -0.131 0.000 1.433 201 V CB -1.650 30.031 31.823 -0.238 0.000 1.723 201 V HN 0.844 nan 8.190 nan 0.000 0.491 202 K N 2.989 123.371 120.400 -0.031 0.000 2.319 202 K HA 0.582 4.903 4.320 0.000 0.000 0.265 202 K C 0.135 176.709 176.600 -0.043 0.000 1.000 202 K CA -0.177 56.160 56.287 0.084 0.000 0.943 202 K CB 0.400 32.986 32.500 0.143 0.000 0.950 202 K HN 0.347 nan 8.250 nan 0.000 0.485 203 F N 1.161 121.089 119.950 -0.037 0.000 2.378 203 F HA 0.101 4.628 4.527 0.000 0.000 0.319 203 F C 0.961 176.739 175.800 -0.035 0.000 1.155 203 F CA -0.293 57.659 58.000 -0.079 0.000 1.157 203 F CB 0.557 39.510 39.000 -0.078 0.000 1.252 203 F HN 0.258 nan 8.300 nan 0.000 0.550 204 Q N 1.021 120.915 119.800 0.157 0.000 2.303 204 Q HA 0.445 4.785 4.340 0.000 0.000 0.257 204 Q C 0.504 176.572 176.000 0.112 0.000 0.941 204 Q CA -0.349 55.511 55.803 0.095 0.000 0.931 204 Q CB 1.636 30.404 28.738 0.051 0.000 1.215 204 Q HN 0.842 nan 8.270 nan 0.000 0.437 205 A N 3.346 126.216 122.820 0.083 0.000 2.019 205 A HA -0.184 4.136 4.320 0.000 0.000 0.219 205 A C 1.579 179.199 177.584 0.059 0.000 1.164 205 A CA 1.169 53.244 52.037 0.063 0.000 0.644 205 A CB -0.107 18.918 19.000 0.043 0.000 0.805 205 A HN 0.783 nan 8.150 nan 0.000 0.449 206 E N -0.084 120.151 120.200 0.058 0.000 2.333 206 E HA -0.155 4.195 4.350 0.000 0.000 0.198 206 E C 1.321 177.963 176.600 0.071 0.000 1.007 206 E CA 0.968 57.400 56.400 0.053 0.000 0.845 206 E CB -0.113 29.614 29.700 0.044 0.000 0.766 206 E HN 0.607 nan 8.360 nan 0.000 0.507 207 K N 0.437 120.897 120.400 0.101 0.000 2.367 207 K HA 0.078 4.398 4.320 0.000 0.000 0.194 207 K C 0.249 176.937 176.600 0.146 0.000 1.027 207 K CA 0.118 56.493 56.287 0.148 0.000 1.075 207 K CB 0.694 33.333 32.500 0.232 0.000 0.845 207 K HN -0.109 nan 8.250 nan 0.000 0.529 208 T N 2.173 116.789 114.554 0.103 0.000 2.752 208 T HA 0.087 4.437 4.350 0.000 0.000 0.295 208 T C 0.018 174.754 174.700 0.060 0.000 0.923 208 T CA -0.250 61.897 62.100 0.078 0.000 1.112 208 T CB 0.779 69.667 68.868 0.034 0.000 0.884 208 T HN 0.143 nan 8.240 nan 0.000 0.525 209 S N 3.372 119.110 115.700 0.064 0.000 2.578 209 S HA 0.611 5.081 4.470 0.000 0.000 0.301 209 S C -0.115 174.510 174.600 0.041 0.000 1.091 209 S CA -1.159 57.067 58.200 0.044 0.000 1.032 209 S CB 0.981 64.201 63.200 0.034 0.000 1.064 209 S HN 0.454 nan 8.310 nan 0.000 0.508 210 I N 3.165 123.755 120.570 0.033 0.000 2.389 210 I HA 0.232 4.402 4.170 0.000 0.000 0.295 210 I C 0.459 176.599 176.117 0.038 0.000 1.117 210 I CA 0.191 61.513 61.300 0.038 0.000 1.317 210 I CB -0.813 37.207 38.000 0.033 0.000 1.431 210 I HN 0.654 nan 8.210 nan 0.000 0.521 211 Q N 8.464 128.294 119.800 0.050 0.000 2.286 211 Q HA 0.613 4.953 4.340 0.000 0.000 0.250 211 Q C -2.379 173.665 176.000 0.074 0.000 1.021 211 Q CA -1.771 54.057 55.803 0.043 0.000 0.930 211 Q CB 1.481 30.234 28.738 0.025 0.000 1.266 211 Q HN 0.349 nan 8.270 nan 0.000 0.491 212 P HA 0.265 nan 4.420 nan 0.000 0.300 212 P C -1.157 176.226 177.300 0.138 0.000 1.326 212 P CA -0.431 62.724 63.100 0.091 0.000 0.844 212 P CB 0.495 32.219 31.700 0.040 0.000 0.992 213 F N 3.526 123.514 119.950 0.064 0.000 2.406 213 F HA 0.408 4.936 4.527 0.000 0.000 0.358 213 F C 1.016 176.867 175.800 0.085 0.000 1.161 213 F CA -0.363 57.696 58.000 0.099 0.000 1.185 213 F CB -0.029 39.065 39.000 0.156 0.000 1.421 213 F HN 0.320 nan 8.300 nan 0.000 0.576 214 R N 5.542 125.885 120.500 -0.261 0.000 2.537 214 R HA 0.304 4.645 4.340 0.000 0.000 0.281 214 R C -0.804 175.334 176.300 -0.269 0.000 0.988 214 R CA 0.277 56.256 56.100 -0.203 0.000 1.077 214 R CB -0.691 29.507 30.300 -0.171 0.000 0.932 214 R HN 0.834 nan 8.270 nan 0.000 0.409 218 N N -0.449 118.240 118.700 -0.019 0.000 2.166 218 N HA 0.084 4.824 4.740 0.000 0.000 0.222 218 N C -0.080 175.427 175.510 -0.005 0.000 1.282 218 N CA 0.151 53.195 53.050 -0.010 0.000 0.890 218 N CB 0.772 39.255 38.487 -0.007 0.000 1.114 218 N HN 0.097 nan 8.380 nan 0.000 0.494 219 K N 0.534 120.931 120.400 -0.004 0.000 2.295 219 K HA 0.789 5.110 4.320 0.000 0.000 0.239 219 K C -0.628 175.979 176.600 0.011 0.000 0.991 219 K CA -0.519 55.773 56.287 0.008 0.000 0.845 219 K CB 1.689 nan 32.500 nan 0.000 1.197 219 K HN 0.309 nan 8.250 nan 0.000 0.441 220 S N -1.254 114.465 115.700 0.033 0.000 2.675 220 S HA 0.611 5.081 4.470 0.000 0.000 0.297 220 S C -1.445 173.201 174.600 0.076 0.000 1.035 220 S CA 0.325 58.556 58.200 0.051 0.000 0.852 220 S CB 0.393 63.606 63.200 0.022 0.000 1.051 220 S HN 1.657 nan 8.310 nan 0.000 0.451 221 K N 3.174 123.650 120.400 0.126 0.000 2.509 221 K HA 0.953 5.273 4.320 0.000 0.000 0.266 221 K C -3.483 173.209 176.600 0.152 0.000 0.987 221 K CA -1.611 54.747 56.287 0.118 0.000 0.868 221 K CB 1.276 33.844 32.500 0.113 0.000 1.421 221 K HN 0.595 nan 8.250 nan 0.000 0.444 222 P HA 0.647 nan 4.420 nan 0.000 0.279 222 P C -0.694 176.680 177.300 0.123 0.000 1.252 222 P CA -0.461 62.707 63.100 0.113 0.000 0.811 222 P CB 1.220 32.964 31.700 0.072 0.000 1.035 223 V N -2.644 117.341 119.914 0.119 0.000 3.000 223 V HA 0.411 4.531 4.120 0.000 0.000 0.300 223 V C -0.509 175.627 176.094 0.070 0.000 1.251 223 V CA -1.219 61.140 62.300 0.098 0.000 0.972 223 V CB 1.733 33.631 31.823 0.126 0.000 1.065 223 V HN 0.289 nan 8.190 nan 0.000 0.431 224 K N 3.166 123.590 120.400 0.040 0.000 2.382 224 K HA 0.331 4.651 4.320 0.000 0.000 0.286 224 K C -0.430 176.182 176.600 0.020 0.000 1.062 224 K CA -0.122 56.179 56.287 0.024 0.000 1.000 224 K CB 0.579 33.080 32.500 0.002 0.000 0.954 224 K HN 0.749 nan 8.250 nan 0.000 0.470 225 M N 5.631 125.258 119.600 0.045 0.000 2.111 225 M HA 0.192 4.672 4.480 0.000 0.000 0.351 225 M C -0.484 175.856 176.300 0.066 0.000 1.214 225 M CA 0.006 55.344 55.300 0.064 0.000 1.120 225 M CB 0.425 33.092 32.600 0.111 0.000 1.443 225 M HN 0.508 nan 8.290 nan 0.000 0.429 226 M N 3.280 122.849 119.600 -0.052 0.000 2.184 226 M HA 0.188 4.668 4.480 0.000 0.000 0.296 226 M C -0.844 175.547 176.300 0.151 0.000 1.165 226 M CA 0.570 55.808 55.300 -0.104 0.000 1.175 226 M CB 0.468 32.668 32.600 -0.668 0.000 1.392 226 M HN 0.679 nan 8.290 nan 0.000 0.457 227 Y N 1.273 121.676 120.300 0.172 0.000 2.604 227 Y HA 0.606 5.156 4.550 0.000 0.000 0.331 227 Y C -1.452 174.546 175.900 0.163 0.000 1.158 227 Y CA -1.372 56.809 58.100 0.136 0.000 1.056 227 Y CB 1.390 39.837 38.460 -0.022 0.000 1.330 227 Y HN 0.748 nan 8.280 nan 0.000 0.457 228 M N 2.096 120.935 119.600 -1.267 0.000 2.755 228 M HA 0.861 5.341 4.480 0.000 0.000 0.276 228 M C -2.006 173.712 176.300 -0.970 0.000 1.129 228 M CA -0.842 53.801 55.300 -1.094 0.000 0.832 228 M CB 1.432 33.596 32.600 -0.726 0.000 1.700 228 M HN 0.974 nan 8.290 nan 0.000 0.518 229 R N 1.428 121.554 120.500 -0.623 0.000 2.393 229 R HA 0.882 5.222 4.340 0.000 0.000 0.315 229 R C -1.453 174.657 176.300 -0.317 0.000 0.952 229 R CA -0.141 55.751 56.100 -0.345 0.000 0.842 229 R CB 0.803 30.983 30.300 -0.201 0.000 1.163 229 R HN 0.906 nan 8.270 nan 0.000 0.450 230 D N -0.269 119.946 120.400 -0.308 0.000 2.970 230 D HA 0.394 5.034 4.640 0.000 0.000 0.344 230 D C -1.091 174.879 176.300 -0.551 0.000 1.365 230 D CA 0.005 53.721 54.000 -0.474 0.000 0.910 230 D CB 2.157 42.552 40.800 -0.674 0.000 1.445 230 D HN 0.394 nan 8.370 nan 0.000 0.532 231 T N 0.868 114.958 114.554 -0.774 0.000 2.797 231 T HA 0.681 5.032 4.350 0.000 0.000 0.279 231 T C -0.710 173.440 174.700 -0.916 0.000 0.991 231 T CA -0.270 61.464 62.100 -0.611 0.000 0.979 231 T CB 0.418 69.056 68.868 -0.384 0.000 0.943 231 T HN 0.163 nan 8.240 nan 0.000 0.444 232 F N 2.345 122.151 119.950 -0.241 0.000 2.613 232 F HA 0.477 5.004 4.527 0.000 0.000 0.310 232 F C -2.533 173.126 175.800 -0.235 0.000 1.085 232 F CA -2.786 55.049 58.000 -0.275 0.000 0.945 232 F CB 1.962 40.738 39.000 -0.375 0.000 1.298 232 F HN 0.298 nan 8.300 nan 0.000 0.455 233 P HA 0.266 nan 4.420 nan 0.000 0.276 233 P C -1.047 176.200 177.300 -0.087 0.000 1.235 233 P CA -0.107 62.967 63.100 -0.044 0.000 0.772 233 P CB 1.054 32.735 31.700 -0.032 0.000 0.871 234 V N 4.023 123.897 119.914 -0.068 0.000 3.001 234 V HA 0.556 4.676 4.120 0.000 0.000 0.314 234 V C -0.617 175.458 176.094 -0.031 0.000 1.099 234 V CA -0.766 61.480 62.300 -0.090 0.000 0.989 234 V CB 2.335 34.109 31.823 -0.081 0.000 1.040 234 V HN 0.313 nan 8.190 nan 0.000 0.434 235 L N 3.813 125.021 121.223 -0.024 0.000 2.441 235 L HA 0.666 5.006 4.340 0.000 0.000 0.270 235 L C -0.955 175.823 176.870 -0.152 0.000 0.973 235 L CA 0.075 54.872 54.840 -0.071 0.000 0.842 235 L CB 1.166 43.189 42.059 -0.060 0.000 1.239 235 L HN 0.558 nan 8.230 nan 0.000 0.406 236 I N 6.039 126.516 120.570 -0.155 0.000 2.707 236 I HA 0.691 4.861 4.170 0.000 0.000 0.309 236 I C -0.278 175.671 176.117 -0.281 0.000 1.001 236 I CA -0.760 60.425 61.300 -0.191 0.000 1.129 236 I CB 1.884 39.834 38.000 -0.084 0.000 1.308 236 I HN 0.764 nan 8.210 nan 0.000 0.466 237 M N 1.345 120.752 119.600 -0.321 0.000 2.429 237 M HA 0.274 4.755 4.480 0.000 0.000 0.221 237 M C -0.479 175.687 176.300 -0.224 0.000 0.942 237 M CA -0.620 54.505 55.300 -0.291 0.000 0.805 237 M CB 0.857 33.204 32.600 -0.421 0.000 2.336 237 M HN 0.548 nan 8.290 nan 0.000 0.447 238 E N 1.933 122.064 120.200 -0.115 0.000 2.358 238 E HA 0.114 4.464 4.350 0.000 0.000 0.195 238 E C 1.771 178.354 176.600 -0.029 0.000 1.010 238 E CA 1.919 58.285 56.400 -0.058 0.000 0.856 238 E CB -0.377 29.303 29.700 -0.034 0.000 0.795 238 E HN 0.899 nan 8.360 nan 0.000 0.504 239 K N 0.453 120.830 120.400 -0.039 0.000 1.980 239 K HA -0.023 4.297 4.320 0.000 0.000 0.223 239 K C 2.120 178.751 176.600 0.051 0.000 1.052 239 K CA 2.015 58.306 56.287 0.007 0.000 0.974 239 K CB -0.741 31.763 32.500 0.006 0.000 0.734 239 K HN 0.476 nan 8.250 nan 0.000 0.447 240 M N 0.318 119.962 119.600 0.073 0.000 2.530 240 M HA 0.155 4.635 4.480 0.000 0.000 0.231 240 M C 0.827 177.270 176.300 0.239 0.000 1.180 240 M CA 0.664 56.087 55.300 0.204 0.000 0.985 240 M CB -0.738 32.087 32.600 0.374 0.000 1.623 240 M HN 0.656 nan 8.290 nan 0.000 0.475 241 N N 1.837 120.598 118.700 0.101 0.000 2.650 241 N HA -0.202 4.538 4.740 0.000 0.000 0.272 241 N C -0.710 174.921 175.510 0.201 0.000 1.058 241 N CA 1.281 54.385 53.050 0.090 0.000 0.765 241 N CB -2.326 36.213 38.487 0.086 0.000 0.902 241 N HN 0.654 nan 8.380 nan 0.000 0.551 242 F N -3.821 116.111 119.950 -0.030 0.000 2.704 242 F HA 0.761 5.288 4.527 0.000 0.000 0.312 242 F C -0.580 175.198 175.800 -0.037 0.000 1.108 242 F CA -0.652 57.338 58.000 -0.017 0.000 1.005 242 F CB 0.287 39.286 39.000 -0.002 0.000 1.277 242 F HN 0.562 nan 8.300 nan 0.000 0.445 243 K N 3.902 124.326 120.400 0.041 0.000 2.156 243 K HA 0.881 5.201 4.320 0.000 0.000 0.254 243 K C -1.523 175.299 176.600 0.370 0.000 0.950 243 K CA -0.700 55.609 56.287 0.036 0.000 0.849 243 K CB 2.131 34.722 32.500 0.150 0.000 1.100 243 K HN 0.966 nan 8.250 nan 0.000 0.434 244 M N 2.142 121.897 119.600 0.258 0.000 2.465 244 M HA 0.657 5.137 4.480 0.000 0.000 0.316 244 M C -1.378 174.949 176.300 0.045 0.000 1.121 244 M CA -1.099 54.390 55.300 0.315 0.000 0.934 244 M CB 1.564 34.373 32.600 0.347 0.000 1.692 244 M HN 0.801 nan 8.290 nan 0.000 0.444 245 I N 2.195 122.676 120.570 -0.148 0.000 2.730 245 I HA 0.398 4.568 4.170 0.000 0.000 0.298 245 I C -1.211 174.607 176.117 -0.499 0.000 1.089 245 I CA -0.251 60.739 61.300 -0.516 0.000 1.041 245 I CB 2.201 39.500 38.000 -1.168 0.000 1.235 245 I HN 0.750 nan 8.210 nan 0.000 0.423 246 E N 7.672 127.515 120.200 -0.594 0.000 2.114 246 E HA 0.435 4.785 4.350 0.000 0.000 0.266 246 E C -1.843 174.359 176.600 -0.663 0.000 0.896 246 E CA -0.627 55.229 56.400 -0.906 0.000 0.750 246 E CB 1.112 30.263 29.700 -0.915 0.000 1.121 246 E HN 0.623 nan 8.360 nan 0.000 0.413 247 L N 6.805 127.623 121.223 -0.675 0.000 2.283 247 L HA 0.435 4.775 4.340 0.000 0.000 0.281 247 L C -2.284 174.386 176.870 -0.333 0.000 1.033 247 L CA -2.164 52.276 54.840 -0.665 0.000 0.848 247 L CB 1.063 42.565 42.059 -0.929 0.000 1.226 247 L HN 0.432 nan 8.230 nan 0.000 0.429 248 P HA 0.147 nan 4.420 nan 0.000 0.275 248 P C -0.912 176.421 177.300 0.055 0.000 1.227 248 P CA -0.049 63.047 63.100 -0.007 0.000 0.781 248 P CB 0.486 32.196 31.700 0.017 0.000 0.906 249 Y N 0.753 121.193 120.300 0.233 0.000 2.282 249 Y HA 0.162 4.712 4.550 -0.000 0.000 0.335 249 Y C 0.938 176.931 175.900 0.155 0.000 1.335 249 Y CA -0.589 57.649 58.100 0.230 0.000 1.529 249 Y CB 0.153 38.697 38.460 0.141 0.000 1.429 249 Y HN 0.097 nan 8.280 nan 0.000 0.563 250 V N 0.378 120.472 119.914 0.299 0.000 2.992 250 V HA -0.194 3.926 4.120 0.000 0.000 0.294 250 V C 0.816 177.004 176.094 0.155 0.000 1.254 250 V CA -0.225 62.183 62.300 0.180 0.000 1.359 250 V CB -0.384 31.526 31.823 0.146 0.000 0.914 250 V HN 0.785 nan 8.190 nan 0.000 0.519 251 K N 1.928 122.387 120.400 0.099 0.000 2.850 251 K HA -0.293 4.027 4.320 0.000 0.000 0.254 251 K C 1.279 177.932 176.600 0.089 0.000 0.991 251 K CA 1.499 57.833 56.287 0.079 0.000 0.751 251 K CB -2.035 30.510 32.500 0.076 0.000 1.215 251 K HN 0.967 nan 8.250 nan 0.000 0.473 252 R N -1.267 119.300 120.500 0.111 0.000 3.741 252 R HA -0.354 3.986 4.340 0.000 0.000 0.292 252 R C 1.115 177.480 176.300 0.109 0.000 1.176 252 R CA 1.693 57.860 56.100 0.113 0.000 0.794 252 R CB -1.365 28.978 30.300 0.072 0.000 1.213 252 R HN 0.829 nan 8.270 nan 0.000 0.494 253 E N -0.946 119.324 120.200 0.117 0.000 2.028 253 E HA -0.089 4.261 4.350 0.000 0.000 0.191 253 E C 1.260 177.820 176.600 -0.066 0.000 0.988 253 E CA 1.732 58.151 56.400 0.032 0.000 0.799 253 E CB -0.069 29.727 29.700 0.160 0.000 0.755 253 E HN 0.376 nan 8.360 nan 0.000 0.447 254 L N 0.740 121.993 121.223 0.050 0.000 2.346 254 L HA 0.637 4.977 4.340 0.000 0.000 0.274 254 L C -0.012 177.095 176.870 0.396 0.000 1.007 254 L CA -0.837 54.046 54.840 0.072 0.000 0.818 254 L CB 1.797 43.749 42.059 -0.177 0.000 1.284 254 L HN -0.052 nan 8.230 nan 0.000 0.424 255 S N 2.030 118.009 115.700 0.466 0.000 2.595 255 S HA 0.852 5.322 4.470 0.000 0.000 0.281 255 S C -0.530 174.398 174.600 0.547 0.000 1.117 255 S CA -0.479 58.003 58.200 0.470 0.000 0.873 255 S CB 1.792 65.137 63.200 0.242 0.000 1.108 255 S HN 1.026 nan 8.310 nan 0.000 0.477 256 M N 2.606 122.406 119.600 0.333 0.000 2.268 256 M HA 0.597 5.077 4.480 0.000 0.000 0.344 256 M C -2.095 174.211 176.300 0.010 0.000 1.106 256 M CA -0.481 55.030 55.300 0.352 0.000 1.010 256 M CB 0.452 33.315 32.600 0.439 0.000 1.649 256 M HN 0.580 nan 8.290 nan 0.000 0.443 257 F N 5.333 125.092 119.950 -0.319 0.000 2.458 257 F HA 0.533 5.060 4.527 0.000 0.000 0.336 257 F C -0.293 175.367 175.800 -0.234 0.000 1.114 257 F CA -0.717 57.030 58.000 -0.422 0.000 0.987 257 F CB 1.394 39.912 39.000 -0.804 0.000 1.130 257 F HN 0.394 nan 8.300 nan 0.000 0.458 258 I N 5.236 125.859 120.570 0.089 0.000 2.405 258 I HA 0.232 4.402 4.170 0.000 0.000 0.280 258 I C -1.127 175.200 176.117 0.350 0.000 1.027 258 I CA -0.773 60.683 61.300 0.259 0.000 1.161 258 I CB 1.040 39.137 38.000 0.162 0.000 1.300 258 I HN 0.256 nan 8.210 nan 0.000 0.463 259 L N 7.225 128.679 121.223 0.385 0.000 2.325 259 L HA 0.335 4.675 4.340 0.000 0.000 0.284 259 L C -0.229 176.885 176.870 0.405 0.000 1.089 259 L CA 0.331 55.406 54.840 0.391 0.000 0.836 259 L CB 0.626 42.800 42.059 0.193 0.000 1.184 259 L HN 0.494 nan 8.230 nan 0.000 0.444 260 L N 6.961 128.419 121.223 0.391 0.000 2.325 260 L HA 0.642 4.982 4.340 0.000 0.000 0.281 260 L C -2.264 174.760 176.870 0.258 0.000 1.004 260 L CA -1.721 53.258 54.840 0.232 0.000 0.823 260 L CB 2.131 44.154 42.059 -0.061 0.000 1.236 260 L HN 0.380 nan 8.230 nan 0.000 0.415 261 P HA 0.030 nan 4.420 nan 0.000 0.271 261 P C -0.237 177.225 177.300 0.270 0.000 1.220 261 P CA -0.053 63.224 63.100 0.295 0.000 0.768 261 P CB 1.017 32.874 31.700 0.261 0.000 0.848 262 D N 1.339 121.836 120.400 0.161 0.000 2.218 262 D HA -0.181 4.459 4.640 0.000 0.000 0.194 262 D C 0.565 176.880 176.300 0.024 0.000 1.007 262 D CA 1.800 55.840 54.000 0.066 0.000 0.879 262 D CB 0.286 41.102 40.800 0.027 0.000 0.918 262 D HN 0.530 nan 8.370 nan 0.000 0.449 270 G N 1.572 110.405 108.800 0.056 0.000 2.176 270 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 270 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 270 G C 0.667 175.634 174.900 0.111 0.000 0.979 270 G CA 0.502 45.637 45.100 0.059 0.000 0.641 270 G HN 0.626 nan 8.290 nan 0.000 0.530 271 L N -0.068 121.239 121.223 0.139 0.000 2.249 271 L HA 0.289 4.629 4.340 0.000 0.000 0.207 271 L C 3.151 180.130 176.870 0.182 0.000 1.090 271 L CA 1.593 56.550 54.840 0.195 0.000 0.802 271 L CB -0.624 41.569 42.059 0.222 0.000 0.947 271 L HN 0.435 nan 8.230 nan 0.000 0.453 272 E N 0.424 120.705 120.200 0.136 0.000 2.136 272 E HA -0.401 3.949 4.350 0.000 0.000 0.208 272 E C 2.114 178.782 176.600 0.113 0.000 1.035 272 E CA 2.656 59.126 56.400 0.116 0.000 0.838 272 E CB -1.209 28.536 29.700 0.076 0.000 0.748 272 E HN 0.637 nan 8.360 nan 0.000 0.459 273 Q N -0.929 118.932 119.800 0.102 0.000 2.083 273 Q HA 0.325 4.665 4.340 0.000 0.000 0.198 273 Q C 2.823 178.886 176.000 0.105 0.000 0.969 273 Q CA 2.915 58.775 55.803 0.095 0.000 0.838 273 Q CB -1.293 27.496 28.738 0.086 0.000 0.900 273 Q HN 1.435 nan 8.270 nan 0.000 0.436 274 L N 0.506 121.796 121.223 0.111 0.000 2.201 274 L HA -0.019 4.321 4.340 0.000 0.000 0.212 274 L C 2.235 179.144 176.870 0.065 0.000 1.105 274 L CA 2.434 57.316 54.840 0.070 0.000 0.775 274 L CB -1.116 40.965 42.059 0.036 0.000 0.913 274 L HN 0.729 nan 8.230 nan 0.000 0.440 275 E N -0.092 120.198 120.200 0.149 0.000 2.285 275 E HA -0.069 4.281 4.350 0.000 0.000 0.194 275 E C 2.647 179.344 176.600 0.162 0.000 0.997 275 E CA 0.889 57.413 56.400 0.207 0.000 0.845 275 E CB -0.149 29.790 29.700 0.399 0.000 0.782 275 E HN 0.785 nan 8.360 nan 0.000 0.491 276 R N 1.849 122.422 120.500 0.123 0.000 2.061 276 R HA -0.116 4.224 4.340 0.000 0.000 0.230 276 R C 1.885 178.237 176.300 0.085 0.000 1.140 276 R CA 1.400 57.556 56.100 0.094 0.000 0.940 276 R CB -1.215 nan 30.300 nan 0.000 0.839 276 R HN 0.068 nan 8.270 nan 0.000 0.429 277 E N 0.426 120.683 120.200 0.094 0.000 2.333 277 E HA -0.064 4.286 4.350 0.000 0.000 0.198 277 E C 0.401 177.047 176.600 0.076 0.000 1.007 277 E CA 0.045 56.508 56.400 0.104 0.000 0.845 277 E CB -0.721 29.076 29.700 0.160 0.000 0.766 277 E HN 0.412 nan 8.360 nan 0.000 0.507 278 L N 1.732 122.990 121.223 0.059 0.000 2.559 278 L HA -0.042 4.298 4.340 0.000 0.000 0.274 278 L C -0.053 176.805 176.870 -0.021 0.000 1.205 278 L CA 1.031 55.877 54.840 0.010 0.000 0.907 278 L CB 0.409 42.495 42.059 0.045 0.000 1.153 278 L HN -0.162 nan 8.230 nan 0.000 0.490 279 T N 3.503 117.993 114.554 -0.108 0.000 2.816 279 T HA 0.144 4.494 4.350 0.000 0.000 0.299 279 T C -0.185 174.433 174.700 -0.138 0.000 1.230 279 T CA -0.229 61.811 62.100 -0.101 0.000 1.007 279 T CB 0.963 69.758 68.868 -0.121 0.000 1.289 279 T HN 0.445 nan 8.240 nan 0.000 0.508 280 Y N 1.145 121.322 120.300 -0.205 0.000 2.475 280 Y HA 0.164 4.714 4.550 -0.000 0.000 0.289 280 Y C 2.250 178.007 175.900 -0.238 0.000 1.121 280 Y CA 1.929 59.892 58.100 -0.229 0.000 1.257 280 Y CB -0.433 37.901 38.460 -0.210 0.000 1.026 280 Y HN 0.868 nan 8.280 nan 0.000 0.555 281 E N 0.968 121.036 120.200 -0.220 0.000 2.006 281 E HA -0.207 4.143 4.350 0.000 0.000 0.192 281 E C 2.143 178.457 176.600 -0.476 0.000 0.993 281 E CA 1.817 58.053 56.400 -0.274 0.000 0.808 281 E CB -0.752 28.857 29.700 -0.151 0.000 0.764 281 E HN 0.605 nan 8.360 nan 0.000 0.449 282 R N -0.635 119.519 120.500 -0.577 0.000 2.103 282 R HA -0.082 4.258 4.340 0.000 0.000 0.242 282 R C 2.487 177.827 176.300 -1.599 0.000 1.142 282 R CA 1.417 56.841 56.100 -1.127 0.000 0.960 282 R CB -0.463 29.183 30.300 -1.090 0.000 0.858 282 R HN 0.314 nan 8.270 nan 0.000 0.439 283 L N 0.218 120.863 121.223 -0.964 0.000 2.017 283 L HA -0.150 4.190 4.340 0.000 0.000 0.208 283 L C 2.268 178.875 176.870 -0.439 0.000 1.073 283 L CA 1.730 56.245 54.840 -0.541 0.000 0.745 283 L CB -0.785 41.040 42.059 -0.391 0.000 0.894 283 L HN 0.050 nan 8.230 nan 0.000 0.432 284 S N -0.736 114.578 115.700 -0.643 0.000 2.368 284 S HA -0.194 4.276 4.470 0.000 0.000 0.224 284 S C 2.175 176.634 174.600 -0.234 0.000 1.029 284 S CA 1.223 59.137 58.200 -0.477 0.000 0.988 284 S CB -0.330 62.504 63.200 -0.611 0.000 0.838 284 S HN 0.632 nan 8.310 nan 0.000 0.462 285 E N 0.696 120.728 120.200 -0.280 0.000 2.153 285 E HA -0.171 4.179 4.350 0.000 0.000 0.194 285 E C 1.593 178.282 176.600 0.149 0.000 0.988 285 E CA 1.489 57.835 56.400 -0.090 0.000 0.811 285 E CB -0.855 28.775 29.700 -0.117 0.000 0.746 285 E HN 0.678 nan 8.360 nan 0.000 0.466 286 W N 0.271 121.597 121.300 0.044 0.000 2.474 286 W HA 0.331 4.991 4.660 -0.000 0.000 0.319 286 W C 2.962 179.559 176.519 0.130 0.000 1.165 286 W CA 0.697 58.110 57.345 0.112 0.000 1.356 286 W CB -1.310 28.268 29.460 0.197 0.000 1.172 286 W HN 0.418 nan 8.180 nan 0.000 0.478 287 A N 0.625 123.682 122.820 0.395 0.000 1.958 287 A HA -0.228 4.092 4.320 0.000 0.000 0.221 287 A C 1.616 179.351 177.584 0.252 0.000 1.178 287 A CA 2.365 54.593 52.037 0.317 0.000 0.642 287 A CB -0.897 18.114 19.000 0.018 0.000 0.816 287 A HN 0.293 nan 8.150 nan 0.000 0.453 288 D N -0.341 120.153 120.400 0.156 0.000 2.355 288 D HA 0.049 4.689 4.640 0.000 0.000 0.218 288 D C 0.775 177.155 176.300 0.133 0.000 1.004 288 D CA 0.529 54.603 54.000 0.123 0.000 0.880 288 D CB -0.144 40.692 40.800 0.061 0.000 0.911 288 D HN 0.337 nan 8.370 nan 0.000 0.528 289 S N 0.614 116.420 115.700 0.176 0.000 2.546 289 S HA 0.143 4.613 4.470 0.000 0.000 0.290 289 S C 1.214 175.888 174.600 0.122 0.000 1.290 289 S CA -0.028 58.269 58.200 0.162 0.000 1.069 289 S CB 0.937 64.269 63.200 0.220 0.000 0.846 289 S HN 0.275 nan 8.310 nan 0.000 0.495 290 K N 3.941 124.397 120.400 0.093 0.000 2.611 290 K HA 0.174 4.494 4.320 0.000 0.000 0.193 290 K C 1.157 177.792 176.600 0.057 0.000 1.026 290 K CA 0.975 57.303 56.287 0.069 0.000 1.063 290 K CB -0.525 32.009 32.500 0.056 0.000 0.839 290 K HN 0.758 nan 8.250 nan 0.000 0.505 291 M N -0.847 118.793 119.600 0.066 0.000 2.337 291 M HA 0.417 4.897 4.480 0.000 0.000 0.256 291 M C 0.717 177.034 176.300 0.028 0.000 1.075 291 M CA 0.176 55.499 55.300 0.040 0.000 1.024 291 M CB 0.463 33.085 32.600 0.036 0.000 1.429 291 M HN 0.385 nan 8.290 nan 0.000 0.497 292 M N 0.941 120.574 119.600 0.056 0.000 2.111 292 M HA 0.281 4.761 4.480 0.000 0.000 0.351 292 M C -0.735 175.587 176.300 0.038 0.000 1.214 292 M CA 0.101 55.432 55.300 0.051 0.000 1.120 292 M CB 0.423 33.091 32.600 0.114 0.000 1.443 292 M HN 0.029 nan 8.290 nan 0.000 0.429 293 T N 2.759 117.318 114.554 0.009 0.000 2.916 293 T HA 0.340 4.690 4.350 0.000 0.000 0.292 293 T C -0.648 174.038 174.700 -0.023 0.000 1.055 293 T CA -0.689 61.410 62.100 -0.002 0.000 1.009 293 T CB 1.206 70.073 68.868 -0.002 0.000 1.118 293 T HN 0.626 nan 8.240 nan 0.000 0.497 294 E N 2.338 122.517 120.200 -0.035 0.000 2.653 294 E HA 0.135 4.485 4.350 0.000 0.000 0.264 294 E C -0.419 176.143 176.600 -0.064 0.000 0.949 294 E CA 0.914 57.276 56.400 -0.064 0.000 0.953 294 E CB 0.358 30.010 29.700 -0.080 0.000 0.925 294 E HN 0.632 nan 8.360 nan 0.000 0.475 295 T N 2.179 116.686 114.554 -0.080 0.000 2.982 295 T HA 0.236 4.586 4.350 0.000 0.000 0.321 295 T C -0.457 174.186 174.700 -0.093 0.000 1.229 295 T CA -0.816 61.243 62.100 -0.067 0.000 1.044 295 T CB 1.362 70.208 68.868 -0.037 0.000 1.184 295 T HN 0.293 nan 8.240 nan 0.000 0.477 296 L N 3.651 124.817 121.223 -0.095 0.000 2.455 296 L HA 0.614 4.954 4.340 0.000 0.000 0.272 296 L C -0.912 175.910 176.870 -0.080 0.000 1.174 296 L CA 0.478 55.248 54.840 -0.117 0.000 0.869 296 L CB 0.231 42.227 42.059 -0.105 0.000 1.130 296 L HN 0.531 nan 8.230 nan 0.000 0.474 297 V N 3.747 123.621 119.914 -0.067 0.000 2.888 297 V HA 0.296 4.416 4.120 0.000 0.000 0.309 297 V C -1.082 175.011 176.094 -0.003 0.000 1.114 297 V CA -0.846 61.454 62.300 0.000 0.000 0.940 297 V CB 2.072 33.929 31.823 0.057 0.000 1.021 297 V HN 0.604 nan 8.190 nan 0.000 0.426 298 D N 3.058 123.487 120.400 0.048 0.000 2.441 298 D HA 0.449 5.089 4.640 0.000 0.000 0.221 298 D C -0.545 175.813 176.300 0.097 0.000 1.156 298 D CA -0.058 54.004 54.000 0.104 0.000 0.896 298 D CB 1.014 41.930 40.800 0.193 0.000 1.028 298 D HN 0.324 nan 8.370 nan 0.000 0.509 299 L N 3.737 124.929 121.223 -0.052 0.000 2.265 299 L HA 0.319 4.659 4.340 0.000 0.000 0.288 299 L C -0.841 176.024 176.870 -0.009 0.000 1.058 299 L CA -0.347 54.481 54.840 -0.020 0.000 0.809 299 L CB 0.538 42.530 42.059 -0.111 0.000 1.179 299 L HN 0.409 nan 8.230 nan 0.000 0.429 300 H N 5.169 124.373 119.070 0.223 0.000 2.685 300 H HA 0.530 5.086 4.556 0.000 0.000 0.307 300 H C -1.065 174.288 175.328 0.041 0.000 1.017 300 H CA -0.437 55.719 56.048 0.179 0.000 1.237 300 H CB 1.343 31.176 29.762 0.119 0.000 1.409 300 H HN 0.460 nan 8.280 nan 0.000 0.488 301 L N 6.398 127.650 121.223 0.049 0.000 2.316 301 L HA 0.426 4.766 4.340 0.000 0.000 0.280 301 L C -2.512 174.289 176.870 -0.115 0.000 1.006 301 L CA -2.332 52.446 54.840 -0.104 0.000 0.836 301 L CB 1.211 43.135 42.059 -0.224 0.000 1.221 301 L HN 0.365 nan 8.230 nan 0.000 0.418 302 P HA -0.084 nan 4.420 nan 0.000 0.258 302 P C -0.835 176.442 177.300 -0.039 0.000 1.187 302 P CA -0.025 63.063 63.100 -0.019 0.000 0.767 302 P CB 0.284 31.965 31.700 -0.031 0.000 0.770 303 K N 5.388 125.731 120.400 -0.094 0.000 2.250 303 K HA 0.059 4.379 4.320 0.000 0.000 0.277 303 K C -0.098 176.448 176.600 -0.089 0.000 1.091 303 K CA -0.214 55.985 56.287 -0.146 0.000 1.046 303 K CB -0.724 31.700 32.500 -0.125 0.000 0.982 303 K HN 0.377 nan 8.250 nan 0.000 0.429 304 F N 0.400 120.154 119.950 -0.327 0.000 2.631 304 F HA 0.728 5.255 4.527 0.000 0.000 0.350 304 F C -0.653 174.973 175.800 -0.290 0.000 1.080 304 F CA -1.188 56.577 58.000 -0.391 0.000 1.026 304 F CB 1.643 40.147 39.000 -0.827 0.000 1.347 304 F HN 0.166 nan 8.300 nan 0.000 0.501 305 S N 0.972 116.764 115.700 0.153 0.000 2.584 305 S HA 0.651 5.121 4.470 0.000 0.000 0.280 305 S C -1.692 173.002 174.600 0.158 0.000 1.162 305 S CA -0.639 57.574 58.200 0.022 0.000 0.951 305 S CB 0.622 63.798 63.200 -0.040 0.000 1.108 305 S HN 0.753 nan 8.310 nan 0.000 0.464 306 L N 2.791 124.068 121.223 0.091 0.000 2.401 306 L HA 0.925 5.266 4.340 0.000 0.000 0.266 306 L C 0.001 176.984 176.870 0.187 0.000 0.991 306 L CA -0.570 54.332 54.840 0.105 0.000 0.818 306 L CB 2.029 44.067 42.059 -0.035 0.000 1.321 306 L HN 0.743 nan 8.230 nan 0.000 0.413 307 E N 1.612 122.008 120.200 0.327 0.000 2.308 307 E HA 0.609 4.959 4.350 0.000 0.000 0.275 307 E C -1.861 175.015 176.600 0.460 0.000 0.890 307 E CA -0.842 55.846 56.400 0.479 0.000 0.754 307 E CB 2.342 32.255 29.700 0.356 0.000 1.207 307 E HN 0.693 nan 8.360 nan 0.000 0.426 308 D N 0.465 121.174 120.400 0.515 0.000 2.753 308 D HA 0.571 5.211 4.640 0.000 0.000 0.224 308 D C -0.509 175.992 176.300 0.335 0.000 1.213 308 D CA -0.690 53.550 54.000 0.401 0.000 0.833 308 D CB 2.143 43.215 40.800 0.453 0.000 1.607 308 D HN 0.465 nan 8.370 nan 0.000 0.463 309 R N 1.639 122.292 120.500 0.254 0.000 2.621 309 R HA 0.725 5.065 4.340 0.000 0.000 0.292 309 R C -1.214 175.193 176.300 0.178 0.000 0.969 309 R CA -0.693 55.536 56.100 0.215 0.000 0.887 309 R CB 1.339 31.738 30.300 0.165 0.000 1.180 309 R HN 0.535 nan 8.270 nan 0.000 0.450 310 I N 3.065 123.740 120.570 0.175 0.000 2.512 310 I HA 0.186 4.356 4.170 0.000 0.000 0.287 310 I C -1.084 175.077 176.117 0.074 0.000 1.069 310 I CA -0.861 60.497 61.300 0.097 0.000 1.056 310 I CB 2.153 40.176 38.000 0.038 0.000 1.229 310 I HN 0.598 nan 8.210 nan 0.000 0.429 311 D N 7.430 127.854 120.400 0.040 0.000 2.441 311 D HA 0.217 4.857 4.640 0.000 0.000 0.221 311 D C 0.903 177.201 176.300 -0.004 0.000 1.156 311 D CA -0.180 53.837 54.000 0.028 0.000 0.896 311 D CB 1.093 41.901 40.800 0.014 0.000 1.028 311 D HN 0.529 nan 8.370 nan 0.000 0.509 312 L N 3.282 124.510 121.223 0.008 0.000 2.456 312 L HA -0.078 4.263 4.340 0.000 0.000 0.224 312 L C 2.515 179.361 176.870 -0.040 0.000 1.148 312 L CA 0.211 55.040 54.840 -0.018 0.000 0.825 312 L CB -0.281 41.785 42.059 0.012 0.000 0.937 312 L HN 0.371 nan 8.230 nan 0.000 0.450 313 R N 0.928 121.394 120.500 -0.056 0.000 2.143 313 R HA -0.238 4.102 4.340 0.000 0.000 0.239 313 R C 1.841 177.918 176.300 -0.372 0.000 1.126 313 R CA 2.500 58.454 56.100 -0.243 0.000 0.927 313 R CB -0.239 29.933 30.300 -0.214 0.000 0.860 313 R HN 0.364 nan 8.270 nan 0.000 0.433 314 D N -0.661 119.593 120.400 -0.244 0.000 2.123 314 D HA -0.135 4.505 4.640 0.000 0.000 0.196 314 D C 1.851 178.042 176.300 -0.180 0.000 0.992 314 D CA 1.936 55.806 54.000 -0.216 0.000 0.833 314 D CB -0.392 40.321 40.800 -0.144 0.000 0.954 314 D HN 0.410 nan 8.370 nan 0.000 0.455 315 T N 1.758 116.226 114.554 -0.144 0.000 2.652 315 T HA -0.118 4.233 4.350 0.000 0.000 0.267 315 T C 2.349 176.991 174.700 -0.097 0.000 1.039 315 T CA 0.749 62.776 62.100 -0.122 0.000 1.153 315 T CB -0.436 68.355 68.868 -0.129 0.000 0.863 315 T HN 0.102 nan 8.240 nan 0.000 0.428 316 L N 0.148 121.333 121.223 -0.064 0.000 2.093 316 L HA -0.026 4.315 4.340 0.000 0.000 0.208 316 L C 2.932 179.803 176.870 0.001 0.000 1.085 316 L CA 1.177 56.031 54.840 0.023 0.000 0.755 316 L CB -0.454 41.708 42.059 0.171 0.000 0.904 316 L HN 0.127 nan 8.230 nan 0.000 0.435 317 R N 0.010 120.418 120.500 -0.154 0.000 2.083 317 R HA -0.161 4.179 4.340 0.000 0.000 0.237 317 R C 2.093 178.346 176.300 -0.078 0.000 1.137 317 R CA 1.636 57.639 56.100 -0.162 0.000 0.951 317 R CB -0.344 29.759 30.300 -0.329 0.000 0.851 317 R HN 0.421 nan 8.270 nan 0.000 0.434 318 N N 0.195 118.837 118.700 -0.097 0.000 2.309 318 N HA -0.113 4.627 4.740 0.000 0.000 0.182 318 N C 1.564 177.041 175.510 -0.056 0.000 1.018 318 N CA 1.148 54.152 53.050 -0.076 0.000 0.876 318 N CB 0.005 38.438 38.487 -0.089 0.000 0.972 318 N HN 0.281 nan 8.380 nan 0.000 0.434 319 M N -1.025 118.548 119.600 -0.046 0.000 2.558 319 M HA 0.080 4.560 4.480 0.000 0.000 0.255 319 M C 0.840 177.120 176.300 -0.032 0.000 1.113 319 M CA 0.540 55.819 55.300 -0.035 0.000 1.097 319 M CB 0.499 33.092 32.600 -0.011 0.000 1.426 319 M HN 0.274 nan 8.290 nan 0.000 0.488 320 G N 0.561 109.349 108.800 -0.020 0.000 2.273 320 G HA2 -0.138 3.822 3.960 0.000 0.000 0.162 320 G HA3 -0.138 3.822 3.960 0.000 0.000 0.162 320 G C -0.009 174.897 174.900 0.011 0.000 1.006 320 G CA -0.560 44.527 45.100 -0.020 0.000 0.704 320 G HN 0.368 nan 8.290 nan 0.000 0.487 321 M N 2.974 122.610 119.600 0.061 0.000 2.047 321 M HA 0.507 4.987 4.480 0.000 0.000 0.342 321 M C 1.341 177.824 176.300 0.305 0.000 1.058 321 M CA 0.534 55.930 55.300 0.160 0.000 0.991 321 M CB 0.902 33.621 32.600 0.197 0.000 1.474 321 M HN 0.308 nan 8.290 nan 0.000 0.419 322 T N -1.861 112.843 114.554 0.249 0.000 3.176 322 T HA 0.081 4.431 4.350 0.000 0.000 0.259 322 T C 1.345 176.235 174.700 0.317 0.000 0.978 322 T CA 0.499 62.757 62.100 0.263 0.000 1.050 322 T CB -0.100 68.826 68.868 0.097 0.000 1.136 322 T HN 0.501 nan 8.240 nan 0.000 0.465 323 T N 2.798 117.453 114.554 0.168 0.000 2.881 323 T HA 0.128 4.478 4.350 0.000 0.000 0.270 323 T C 2.199 176.940 174.700 0.069 0.000 1.068 323 T CA 1.198 63.362 62.100 0.107 0.000 1.131 323 T CB -0.675 68.232 68.868 0.066 0.000 0.871 323 T HN 0.584 nan 8.240 nan 0.000 0.479 324 A N 0.262 123.082 122.820 0.001 0.000 2.216 324 A HA 0.149 4.469 4.320 0.000 0.000 0.214 324 A C 1.405 178.670 177.584 -0.531 0.000 1.160 324 A CA 0.746 52.666 52.037 -0.195 0.000 0.725 324 A CB -0.789 18.064 19.000 -0.246 0.000 0.784 324 A HN 0.563 nan 8.150 nan 0.000 0.472 325 F N -0.506 119.409 119.950 -0.058 0.000 2.724 325 F HA 0.123 4.650 4.527 0.000 0.000 0.306 325 F C 1.573 177.320 175.800 -0.088 0.000 1.100 325 F CA 0.457 58.401 58.000 -0.093 0.000 1.255 325 F CB -0.251 38.712 39.000 -0.062 0.000 1.072 325 F HN 0.108 nan 8.300 nan 0.000 0.589 326 T N -1.472 113.140 114.554 0.098 0.000 2.868 326 T HA 0.104 4.454 4.350 0.000 0.000 0.292 326 T C 1.553 176.243 174.700 -0.018 0.000 1.028 326 T CA 0.171 62.296 62.100 0.041 0.000 1.059 326 T CB 1.312 70.202 68.868 0.038 0.000 0.991 326 T HN 0.274 nan 8.240 nan 0.000 0.531 327 T N -0.175 114.370 114.554 -0.016 0.000 3.025 327 T HA -0.058 4.292 4.350 0.000 0.000 0.270 327 T C 0.800 175.477 174.700 -0.038 0.000 1.126 327 T CA 0.484 62.563 62.100 -0.034 0.000 1.105 327 T CB -0.509 68.354 68.868 -0.008 0.000 0.884 327 T HN 0.700 nan 8.240 nan 0.000 0.522 328 N N 2.348 121.035 118.700 -0.021 0.000 2.920 328 N HA 0.479 5.219 4.740 0.000 0.000 0.310 328 N C -0.433 175.074 175.510 -0.004 0.000 1.384 328 N CA -0.096 52.948 53.050 -0.010 0.000 1.083 328 N CB 0.742 39.230 38.487 0.002 0.000 1.389 328 N HN 0.518 nan 8.380 nan 0.000 0.521 329 A N 0.238 123.040 122.820 -0.029 0.000 2.309 329 A HA 0.181 4.501 4.320 0.000 0.000 0.298 329 A C 0.528 178.172 177.584 0.099 0.000 1.165 329 A CA -0.511 51.537 52.037 0.018 0.000 0.821 329 A CB 0.835 19.727 19.000 -0.180 0.000 1.102 329 A HN 0.160 nan 8.150 nan 0.000 0.500 330 D N 2.221 122.720 120.400 0.165 0.000 2.881 330 D HA 0.122 4.762 4.640 0.000 0.000 0.240 330 D C -0.390 175.970 176.300 0.101 0.000 1.249 330 D CA 0.137 54.190 54.000 0.089 0.000 0.839 330 D CB -0.247 40.563 40.800 0.017 0.000 1.042 330 D HN 0.445 nan 8.370 nan 0.000 0.475 331 F N 0.484 120.349 119.950 -0.142 0.000 2.703 331 F HA 0.053 4.580 4.527 0.000 0.000 0.299 331 F C 2.429 178.131 175.800 -0.163 0.000 1.229 331 F CA 0.053 57.949 58.000 -0.172 0.000 1.430 331 F CB -0.887 37.980 39.000 -0.222 0.000 1.053 331 F HN 0.124 nan 8.300 nan 0.000 0.513 332 R N 0.490 120.993 120.500 0.005 0.000 2.377 332 R HA 0.003 4.344 4.340 0.000 0.000 0.207 332 R C 2.304 178.574 176.300 -0.051 0.000 1.075 332 R CA 0.996 57.081 56.100 -0.024 0.000 1.035 332 R CB -1.934 28.354 30.300 -0.020 0.000 0.857 332 R HN 0.443 nan 8.270 nan 0.000 0.475 333 G N 0.571 109.313 108.800 -0.096 0.000 2.448 333 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 333 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 333 G C 1.610 176.483 174.900 -0.044 0.000 1.135 333 G CA 1.208 46.260 45.100 -0.079 0.000 0.784 333 G HN 0.715 nan 8.290 nan 0.000 0.543 334 M N -0.916 118.590 119.600 -0.158 0.000 2.470 334 M HA 0.342 4.822 4.480 0.000 0.000 0.262 334 M C 0.734 176.952 176.300 -0.138 0.000 1.211 334 M CA 0.453 55.599 55.300 -0.257 0.000 1.125 334 M CB 0.771 32.883 32.600 -0.813 0.000 1.480 334 M HN 0.020 nan 8.290 nan 0.000 0.541 335 T N -0.749 113.746 114.554 -0.099 0.000 2.773 335 T HA 0.719 5.069 4.350 0.000 0.000 0.278 335 T C -1.204 173.481 174.700 -0.026 0.000 1.011 335 T CA -0.560 61.506 62.100 -0.057 0.000 1.014 335 T CB 1.901 70.711 68.868 -0.096 0.000 1.293 335 T HN 0.378 nan 8.240 nan 0.000 0.554 341 A N 4.479 127.008 122.820 -0.486 0.000 2.609 341 A HA 0.752 5.072 4.320 0.000 0.000 0.291 341 A C -0.988 176.261 177.584 -0.559 0.000 1.096 341 A CA -0.693 50.979 52.037 -0.610 0.000 0.684 341 A CB 1.420 20.228 19.000 -0.320 0.000 1.282 341 A HN 0.625 nan 8.150 nan 0.000 0.412 342 I N 1.952 122.120 120.570 -0.670 0.000 2.533 342 I HA 0.089 4.259 4.170 0.000 0.000 0.284 342 I C 1.349 177.403 176.117 -0.105 0.000 1.109 342 I CA 0.367 61.430 61.300 -0.395 0.000 1.412 342 I CB 1.241 38.969 38.000 -0.454 0.000 1.396 342 I HN 0.755 nan 8.210 nan 0.000 0.543 343 S N 3.038 118.721 115.700 -0.029 0.000 2.492 343 S HA 0.128 4.598 4.470 0.000 0.000 0.218 343 S C 0.608 175.256 174.600 0.079 0.000 1.016 343 S CA -0.148 58.075 58.200 0.037 0.000 0.916 343 S CB 0.369 63.561 63.200 -0.013 0.000 0.791 343 S HN 0.533 nan 8.310 nan 0.000 0.513 344 K N -0.221 120.227 120.400 0.080 0.000 2.571 344 K HA 0.729 5.049 4.320 0.000 0.000 0.289 344 K C -2.184 174.476 176.600 0.101 0.000 1.028 344 K CA -0.577 55.762 56.287 0.086 0.000 0.895 344 K CB 2.037 34.555 32.500 0.030 0.000 1.534 344 K HN 0.131 nan 8.250 nan 0.000 0.421 345 V N 2.068 122.040 119.914 0.096 0.000 2.735 345 V HA 0.413 4.533 4.120 0.000 0.000 0.276 345 V C -1.490 174.654 176.094 0.083 0.000 1.083 345 V CA -0.635 61.719 62.300 0.089 0.000 0.923 345 V CB 1.278 33.171 31.823 0.117 0.000 1.053 345 V HN 0.695 nan 8.190 nan 0.000 0.471 346 I N 5.166 125.784 120.570 0.080 0.000 2.312 346 I HA 0.490 4.660 4.170 0.000 0.000 0.290 346 I C 0.092 176.278 176.117 0.116 0.000 1.008 346 I CA -0.048 61.308 61.300 0.093 0.000 1.226 346 I CB 0.912 38.961 38.000 0.081 0.000 1.371 346 I HN 0.621 nan 8.210 nan 0.000 0.468 347 H N 6.960 126.048 119.070 0.030 0.000 2.616 347 H HA 0.619 5.175 4.556 0.000 0.000 0.353 347 H C -1.404 173.952 175.328 0.047 0.000 1.170 347 H CA -0.681 55.379 56.048 0.020 0.000 1.212 347 H CB 1.989 31.748 29.762 -0.005 0.000 1.653 347 H HN 0.648 nan 8.280 nan 0.000 0.537 348 Q N 3.238 122.724 119.800 -0.523 0.000 2.487 348 Q HA 0.287 4.627 4.340 0.000 0.000 0.234 348 Q C -1.661 174.209 176.000 -0.215 0.000 0.828 348 Q CA -0.466 55.264 55.803 -0.121 0.000 0.907 348 Q CB 1.035 29.800 28.738 0.046 0.000 1.462 348 Q HN 0.808 nan 8.270 nan 0.000 0.442 349 S N 1.877 117.602 115.700 0.040 0.000 2.726 349 S HA 0.970 5.440 4.470 0.000 0.000 0.308 349 S C -0.611 174.236 174.600 0.413 0.000 1.115 349 S CA -0.574 57.642 58.200 0.027 0.000 0.965 349 S CB 1.414 64.599 63.200 -0.026 0.000 1.145 349 S HN 0.537 nan 8.310 nan 0.000 0.532 350 F N -2.342 118.043 119.950 0.725 0.000 2.741 350 F HA 0.891 5.418 4.527 -0.000 0.000 0.313 350 F C -1.305 174.867 175.800 0.619 0.000 1.153 350 F CA -1.438 56.976 58.000 0.690 0.000 0.931 350 F CB 0.935 40.161 39.000 0.376 0.000 1.335 350 F HN 0.715 nan 8.300 nan 0.000 0.460 351 V N 0.209 120.499 119.914 0.626 0.000 3.147 351 V HA 0.878 4.998 4.120 0.000 0.000 0.299 351 V C -1.793 174.283 176.094 -0.031 0.000 1.302 351 V CA -0.203 62.254 62.300 0.261 0.000 1.015 351 V CB 2.037 33.861 31.823 0.002 0.000 1.086 351 V HN 1.902 nan 8.190 nan 0.000 0.437 352 A N 4.941 127.661 122.820 -0.167 0.000 3.007 352 A HA 0.647 4.967 4.320 0.000 0.000 0.314 352 A C -0.778 176.550 177.584 -0.427 0.000 1.153 352 A CA -0.284 51.578 52.037 -0.292 0.000 0.780 352 A CB 0.837 19.728 19.000 -0.181 0.000 1.258 352 A HN 1.130 nan 8.150 nan 0.000 0.460 353 V N 3.124 122.590 119.914 -0.746 0.000 2.617 353 V HA 0.292 4.412 4.120 0.000 0.000 0.304 353 V C 0.318 176.166 176.094 -0.409 0.000 1.040 353 V CA 1.147 63.050 62.300 -0.662 0.000 1.149 353 V CB 0.334 31.545 31.823 -1.020 0.000 0.914 353 V HN 1.013 nan 8.190 nan 0.000 0.487 354 D N 2.682 122.945 120.400 -0.229 0.000 2.825 354 D HA 0.219 4.859 4.640 0.000 0.000 0.327 354 D C 0.121 176.435 176.300 0.023 0.000 1.277 354 D CA -0.789 53.127 54.000 -0.139 0.000 0.950 354 D CB 0.778 41.501 40.800 -0.129 0.000 1.438 354 D HN 0.242 nan 8.370 nan 0.000 0.526 355 E N -1.346 118.872 120.200 0.030 0.000 2.520 355 E HA 0.059 4.409 4.350 0.000 0.000 0.201 355 E C 0.316 177.146 176.600 0.384 0.000 1.122 355 E CA 0.611 57.142 56.400 0.217 0.000 0.896 355 E CB -0.054 29.740 29.700 0.157 0.000 0.891 355 E HN 0.237 nan 8.360 nan 0.000 0.533 356 K N -1.938 118.601 120.400 0.233 0.000 2.517 356 K HA 0.416 4.736 4.320 0.000 0.000 0.210 356 K C 0.849 177.259 176.600 -0.317 0.000 1.166 356 K CA 0.229 56.587 56.287 0.118 0.000 1.030 356 K CB 1.054 33.559 32.500 0.008 0.000 0.974 356 K HN 0.310 nan 8.250 nan 0.000 0.585 357 G N 1.038 109.323 108.800 -0.858 0.000 3.405 357 G HA2 -0.215 3.746 3.960 0.000 0.000 0.246 357 G HA3 -0.215 3.746 3.960 0.000 0.000 0.246 357 G C 0.171 174.637 174.900 -0.723 0.000 1.852 357 G CA 0.343 44.482 45.100 -1.602 0.000 1.510 357 G HN 1.053 nan 8.290 nan 0.000 0.570 358 T N -3.033 111.257 114.554 -0.441 0.000 2.821 358 T HA 0.725 5.075 4.350 0.000 0.000 0.306 358 T C 0.282 174.832 174.700 -0.249 0.000 1.313 358 T CA 1.033 62.947 62.100 -0.310 0.000 1.012 358 T CB 1.116 69.837 68.868 -0.246 0.000 1.298 358 T HN 2.298 nan 8.240 nan 0.000 0.502 359 E N -0.520 119.586 120.200 -0.157 0.000 0.993 359 E HA 0.232 4.582 4.350 0.000 0.000 0.180 359 E C 0.411 176.949 176.600 -0.103 0.000 0.713 359 E CA 0.893 57.238 56.400 -0.090 0.000 0.414 359 E CB -1.963 27.750 29.700 0.023 0.000 1.047 359 E HN 1.488 nan 8.360 nan 0.000 0.238 360 A N 0.336 123.088 122.820 -0.113 0.000 2.312 360 A HA 0.847 5.167 4.320 0.000 0.000 0.326 360 A C 0.667 178.226 177.584 -0.042 0.000 1.172 360 A CA 0.052 52.033 52.037 -0.095 0.000 0.821 360 A CB 1.442 20.373 19.000 -0.115 0.000 1.166 360 A HN 1.821 nan 8.150 nan 0.000 0.493 361 A N 1.698 124.504 122.820 -0.024 0.000 2.410 361 A HA 0.576 4.896 4.320 0.000 0.000 0.292 361 A C 0.638 178.215 177.584 -0.011 0.000 1.232 361 A CA 0.446 52.479 52.037 -0.007 0.000 0.893 361 A CB -0.737 18.265 19.000 0.003 0.000 1.131 361 A HN 1.836 nan 8.150 nan 0.000 0.530 362 A N 2.092 124.907 122.820 -0.008 0.000 2.282 362 A HA 0.945 5.265 4.320 0.000 0.000 0.324 362 A C 0.287 177.873 177.584 0.003 0.000 1.119 362 A CA -0.179 51.857 52.037 -0.001 0.000 0.880 362 A CB 1.154 20.155 19.000 0.002 0.000 1.294 362 A HN 2.523 nan 8.150 nan 0.000 0.493 363 A N 0.004 122.828 122.820 0.008 0.000 1.610 363 A HA 0.418 4.738 4.320 0.000 0.000 0.236 363 A C -0.070 177.520 177.584 0.009 0.000 1.723 363 A CA 0.404 52.446 52.037 0.007 0.000 1.769 363 A CB -1.032 17.971 19.000 0.004 0.000 0.649 363 A HN 1.961 nan 8.150 nan 0.000 0.829 364 T N 0.047 114.609 114.554 0.013 0.000 3.406 364 T HA 0.476 4.826 4.350 0.000 0.000 0.244 364 T C 1.655 176.360 174.700 0.008 0.000 0.949 364 T CA 1.286 63.395 62.100 0.014 0.000 0.926 364 T CB -0.730 68.152 68.868 0.023 0.000 1.089 364 T HN 2.005 nan 8.240 nan 0.000 0.604 365 A N 1.434 124.257 122.820 0.006 0.000 1.855 365 A HA -0.189 4.131 4.320 0.000 0.000 0.290 365 A C 1.180 178.764 177.584 0.001 0.000 3.052 365 A CA 2.376 54.415 52.037 0.003 0.000 0.951 365 A CB -1.524 17.476 19.000 0.001 0.000 0.770 365 A HN 0.706 nan 8.150 nan 0.000 0.505 366 V N 1.422 121.335 119.914 -0.002 0.000 2.353 366 V HA 0.341 4.461 4.120 0.000 0.000 0.264 366 V C -0.248 175.841 176.094 -0.008 0.000 1.049 366 V CA -0.094 62.203 62.300 -0.005 0.000 0.896 366 V CB 0.832 32.651 31.823 -0.008 0.000 1.025 366 V HN 0.410 nan 8.190 nan 0.000 0.475 367 I N 6.843 127.409 120.570 -0.007 0.000 2.330 367 I HA 0.487 4.657 4.170 0.000 0.000 0.289 367 I C -0.139 175.968 176.117 -0.016 0.000 1.001 367 I CA -0.190 61.103 61.300 -0.012 0.000 1.193 367 I CB 1.644 39.641 38.000 -0.005 0.000 1.345 367 I HN 0.484 nan 8.210 nan 0.000 0.461 368 I N 5.916 126.471 120.570 -0.025 0.000 2.641 368 I HA 0.090 4.260 4.170 0.000 0.000 0.275 368 I C 0.185 176.279 176.117 -0.037 0.000 1.129 368 I CA -0.226 61.058 61.300 -0.027 0.000 1.094 368 I CB 1.363 39.349 38.000 -0.024 0.000 1.232 368 I HN 0.506 nan 8.210 nan 0.000 0.503 369 S N 2.670 118.347 115.700 -0.038 0.000 2.586 369 S HA 0.685 5.155 4.470 0.000 0.000 0.274 369 S C -0.140 174.434 174.600 -0.044 0.000 1.281 369 S CA -0.528 57.641 58.200 -0.051 0.000 1.035 369 S CB 1.288 64.456 63.200 -0.054 0.000 0.962 369 S HN 0.372 nan 8.310 nan 0.000 0.512 370 F N 0.279 120.197 119.950 -0.053 0.000 2.449 370 F HA 0.530 5.057 4.527 0.000 0.000 0.344 370 F C 0.627 176.399 175.800 -0.046 0.000 1.180 370 F CA -1.399 56.575 58.000 -0.044 0.000 1.209 370 F CB -0.677 38.296 39.000 -0.045 0.000 1.440 370 F HN 0.798 nan 8.300 nan 0.000 0.526 371 T N 2.553 117.086 114.554 -0.036 0.000 2.765 371 T HA 0.393 4.743 4.350 0.000 0.000 0.284 371 T C 0.559 175.243 174.700 -0.026 0.000 0.946 371 T CA 1.093 63.174 62.100 -0.031 0.000 1.185 371 T CB 0.260 69.120 68.868 -0.013 0.000 0.887 371 T HN 0.731 nan 8.240 nan 0.000 0.532 372 T N 1.993 116.528 114.554 -0.032 0.000 2.742 372 T HA 0.768 5.118 4.350 0.000 0.000 0.282 372 T C -0.075 174.612 174.700 -0.022 0.000 1.025 372 T CA -0.649 61.435 62.100 -0.027 0.000 1.020 372 T CB 1.532 70.380 68.868 -0.032 0.000 1.317 372 T HN 0.653 nan 8.240 nan 0.000 0.538 373 S N 0.355 116.044 115.700 -0.019 0.000 2.521 373 S HA 0.815 5.285 4.470 0.000 0.000 0.295 373 S C -0.046 174.548 174.600 -0.010 0.000 1.098 373 S CA -0.598 57.594 58.200 -0.013 0.000 0.999 373 S CB 0.449 63.646 63.200 -0.006 0.000 1.034 373 S HN 1.231 nan 8.310 nan 0.000 0.483 378 V N 2.362 121.802 119.914 -0.789 0.000 2.667 378 V HA 0.678 4.798 4.120 0.000 0.000 0.308 378 V C -1.197 174.649 176.094 -0.413 0.000 1.048 378 V CA -0.919 61.105 62.300 -0.460 0.000 0.928 378 V CB 1.463 33.154 31.823 -0.221 0.000 1.004 378 V HN 0.735 nan 8.190 nan 0.000 0.444 379 L N 4.594 125.730 121.223 -0.145 0.000 2.264 379 L HA 0.482 4.822 4.340 0.000 0.000 0.287 379 L C 0.369 177.273 176.870 0.056 0.000 1.039 379 L CA -0.060 54.769 54.840 -0.019 0.000 0.829 379 L CB 1.038 43.126 42.059 0.047 0.000 1.211 379 L HN 0.872 nan 8.230 nan 0.000 0.427 380 K N 5.336 125.767 120.400 0.051 0.000 2.363 380 K HA 0.124 4.444 4.320 0.000 0.000 0.289 380 K C -0.684 176.002 176.600 0.143 0.000 1.063 380 K CA 0.127 56.480 56.287 0.109 0.000 0.967 380 K CB -0.515 32.032 32.500 0.079 0.000 0.987 380 K HN 0.507 nan 8.250 nan 0.000 0.473 381 F N 3.573 123.556 119.950 0.054 0.000 2.389 381 F HA 0.361 4.888 4.527 0.000 0.000 0.327 381 F C 0.459 176.292 175.800 0.056 0.000 1.204 381 F CA -0.486 57.526 58.000 0.020 0.000 1.209 381 F CB 0.273 39.250 39.000 -0.038 0.000 1.460 381 F HN 0.656 nan 8.300 nan 0.000 0.537 382 K N 2.193 122.621 120.400 0.046 0.000 2.297 382 K HA 0.595 4.915 4.320 0.000 0.000 0.286 382 K C -0.527 175.999 176.600 -0.123 0.000 1.053 382 K CA -0.344 55.991 56.287 0.080 0.000 0.940 382 K CB 0.788 33.273 32.500 -0.025 0.000 1.019 382 K HN 0.309 nan 8.250 nan 0.000 0.475 383 V N 4.116 123.991 119.914 -0.065 0.000 2.192 383 V HA 0.134 4.254 4.120 0.000 0.000 0.264 383 V C -0.100 175.947 176.094 -0.078 0.000 1.155 383 V CA -0.342 61.820 62.300 -0.229 0.000 1.005 383 V CB 0.204 31.836 31.823 -0.317 0.000 1.201 383 V HN 1.004 nan 8.190 nan 0.000 0.468 384 D N 1.058 121.367 120.400 -0.152 0.000 2.501 384 D HA 0.106 4.746 4.640 0.000 0.000 0.224 384 D C 0.395 176.364 176.300 -0.551 0.000 1.202 384 D CA -0.097 53.854 54.000 -0.081 0.000 0.829 384 D CB 0.222 40.989 40.800 -0.055 0.000 1.023 384 D HN 0.627 nan 8.370 nan 0.000 0.499 385 H N -3.015 115.778 119.070 -0.462 0.000 3.008 385 H HA 0.472 5.028 4.556 0.000 0.000 0.354 385 H C -3.202 172.196 175.328 0.117 0.000 1.252 385 H CA -2.078 53.579 56.048 -0.652 0.000 1.117 385 H CB 0.076 29.650 29.762 -0.313 0.000 1.857 385 H HN -0.345 nan 8.280 nan 0.000 0.547 386 P HA -0.128 nan 4.420 nan 0.000 0.262 386 P C -0.809 176.791 177.300 0.500 0.000 1.151 386 P CA 1.107 64.485 63.100 0.463 0.000 0.757 386 P CB -0.164 31.683 31.700 0.246 0.000 0.754 387 F N 0.567 120.676 119.950 0.264 0.000 2.715 387 F HA 0.614 5.141 4.527 0.000 0.000 0.318 387 F C -0.786 175.111 175.800 0.162 0.000 1.141 387 F CA -1.042 57.090 58.000 0.219 0.000 0.950 387 F CB 1.167 40.285 39.000 0.198 0.000 1.374 387 F HN 0.212 nan 8.300 nan 0.000 0.477 388 H N 0.633 119.876 119.070 0.288 0.000 2.529 388 H HA 0.645 5.201 4.556 0.000 0.000 0.348 388 H C -1.627 173.823 175.328 0.205 0.000 1.152 388 H CA -0.313 55.745 56.048 0.016 0.000 1.202 388 H CB 2.290 32.033 29.762 -0.033 0.000 1.562 388 H HN 0.719 nan 8.280 nan 0.000 0.515 389 F N 2.225 122.157 119.950 -0.029 0.000 2.622 389 F HA 0.454 4.981 4.527 0.000 0.000 0.318 389 F C -2.208 173.587 175.800 -0.009 0.000 1.135 389 F CA -1.323 56.727 58.000 0.085 0.000 1.015 389 F CB 0.594 39.814 39.000 0.368 0.000 1.275 389 F HN 0.299 nan 8.300 nan 0.000 0.457 390 F N 2.414 122.411 119.950 0.078 0.000 2.629 390 F HA 0.910 5.437 4.527 -0.000 0.000 0.316 390 F C -1.847 174.162 175.800 0.348 0.000 1.081 390 F CA -2.168 55.858 58.000 0.043 0.000 0.954 390 F CB 1.570 40.515 39.000 -0.092 0.000 1.337 390 F HN 0.492 nan 8.300 nan 0.000 0.474 391 I N 2.423 123.371 120.570 0.629 0.000 2.465 391 I HA 0.558 4.729 4.170 0.000 0.000 0.291 391 I C -0.587 175.795 176.117 0.442 0.000 1.014 391 I CA -0.778 60.805 61.300 0.472 0.000 1.093 391 I CB 2.140 40.238 38.000 0.164 0.000 1.267 391 I HN 0.751 nan 8.210 nan 0.000 0.431 392 R N 3.905 124.660 120.500 0.425 0.000 2.795 392 R HA 0.324 4.664 4.340 0.000 0.000 0.275 392 R C -0.722 175.680 176.300 0.170 0.000 0.981 392 R CA -0.695 55.575 56.100 0.283 0.000 0.917 392 R CB 1.677 32.175 30.300 0.330 0.000 1.202 392 R HN 0.639 nan 8.270 nan 0.000 0.469 393 H N 4.994 124.049 119.070 -0.024 0.000 2.820 393 H HA 0.084 4.640 4.556 -0.000 0.000 0.248 393 H C 0.064 175.449 175.328 0.094 0.000 1.714 393 H CA 0.010 56.026 56.048 -0.053 0.000 1.334 393 H CB 0.237 29.890 29.762 -0.181 0.000 1.693 393 H HN 0.613 nan 8.280 nan 0.000 0.548 394 N N 2.676 121.430 118.700 0.091 0.000 2.182 394 N HA -0.317 4.423 4.740 0.000 0.000 0.200 394 N C 1.867 177.457 175.510 0.133 0.000 0.989 394 N CA 1.733 54.869 53.050 0.142 0.000 0.907 394 N CB 0.022 38.607 38.487 0.163 0.000 1.048 394 N HN 0.477 nan 8.380 nan 0.000 0.494 395 K N 1.285 121.729 120.400 0.073 0.000 2.020 395 K HA -0.114 4.206 4.320 0.000 0.000 0.212 395 K C 1.889 178.642 176.600 0.255 0.000 1.050 395 K CA 2.234 58.625 56.287 0.175 0.000 0.929 395 K CB -0.417 32.226 32.500 0.239 0.000 0.714 395 K HN 0.300 nan 8.250 nan 0.000 0.443 396 S N -1.116 114.830 115.700 0.410 0.000 2.540 396 S HA 0.235 4.705 4.470 0.000 0.000 0.218 396 S C 0.184 174.901 174.600 0.195 0.000 0.977 396 S CA -0.086 58.266 58.200 0.253 0.000 0.918 396 S CB 0.006 63.322 63.200 0.194 0.000 0.806 396 S HN 0.380 nan 8.310 nan 0.000 0.496 397 K N 0.348 120.871 120.400 0.205 0.000 3.426 397 K HA -0.128 4.192 4.320 0.000 0.000 0.315 397 K C -0.674 176.019 176.600 0.154 0.000 1.293 397 K CA 1.144 57.522 56.287 0.152 0.000 0.955 397 K CB -2.598 29.976 32.500 0.123 0.000 1.238 397 K HN 0.519 nan 8.250 nan 0.000 0.441 398 T N 1.925 116.575 114.554 0.160 0.000 2.817 398 T HA 0.230 4.580 4.350 0.000 0.000 0.295 398 T C 0.781 175.535 174.700 0.089 0.000 0.958 398 T CA 0.002 62.174 62.100 0.119 0.000 1.157 398 T CB 0.404 69.340 68.868 0.114 0.000 0.898 398 T HN 0.105 nan 8.240 nan 0.000 0.536 399 I N 4.818 125.437 120.570 0.083 0.000 2.396 399 I HA 0.099 4.269 4.170 0.000 0.000 0.289 399 I C 1.170 177.360 176.117 0.121 0.000 1.056 399 I CA -0.125 61.217 61.300 0.070 0.000 1.365 399 I CB 0.822 38.809 38.000 -0.023 0.000 1.407 399 I HN 0.632 nan 8.210 nan 0.000 0.509 400 L N 6.030 127.332 121.223 0.132 0.000 2.316 400 L HA 0.228 4.568 4.340 0.000 0.000 0.207 400 L C -0.139 176.754 176.870 0.037 0.000 1.070 400 L CA 0.711 55.626 54.840 0.126 0.000 0.820 400 L CB 0.048 42.146 42.059 0.064 0.000 0.992 400 L HN 0.369 nan 8.230 nan 0.000 0.466 401 F N -1.354 118.576 119.950 -0.035 0.000 2.588 401 F HA 0.535 5.062 4.527 0.000 0.000 0.314 401 F C -0.655 175.147 175.800 0.002 0.000 1.069 401 F CA -1.212 56.739 58.000 -0.081 0.000 0.931 401 F CB 2.054 41.072 39.000 0.031 0.000 1.260 401 F HN -0.325 nan 8.300 nan 0.000 0.465 402 F N 0.346 120.103 119.950 -0.321 0.000 2.628 402 F HA 0.774 5.301 4.527 0.000 0.000 0.309 402 F C -0.536 174.877 175.800 -0.645 0.000 1.108 402 F CA -0.316 57.411 58.000 -0.455 0.000 0.971 402 F CB 2.049 40.657 39.000 -0.652 0.000 1.279 402 F HN 0.657 nan 8.300 nan 0.000 0.441 403 G N 3.591 111.798 108.800 -0.987 0.000 2.550 403 G HA2 0.549 4.509 3.960 0.000 0.000 0.293 403 G HA3 0.549 4.509 3.960 0.000 0.000 0.293 403 G C -2.370 172.050 174.900 -0.800 0.000 1.402 403 G CA -1.146 43.562 45.100 -0.654 0.000 0.784 403 G HN 0.799 nan 8.290 nan 0.000 0.482 404 R N -0.783 119.520 120.500 -0.328 0.000 2.575 404 R HA 0.674 5.014 4.340 0.000 0.000 0.293 404 R C -2.096 174.089 176.300 -0.191 0.000 0.983 404 R CA -0.768 55.105 56.100 -0.377 0.000 0.887 404 R CB 1.654 31.846 30.300 -0.180 0.000 1.184 404 R HN 0.450 nan 8.270 nan 0.000 0.445 405 F N 5.393 124.986 119.950 -0.596 0.000 2.482 405 F HA 0.456 4.983 4.527 0.000 0.000 0.331 405 F C 0.033 175.612 175.800 -0.369 0.000 1.115 405 F CA -0.500 57.110 58.000 -0.650 0.000 0.955 405 F CB 1.457 39.651 39.000 -1.343 0.000 1.136 405 F HN 0.792 nan 8.300 nan 0.000 0.452 406 C N 1.161 119.950 119.300 -0.852 0.000 4.210 406 C HA 0.427 4.887 4.460 0.000 0.000 0.334 406 C C -1.037 173.725 174.990 -0.380 0.000 2.231 406 C CA -0.988 57.833 59.018 -0.328 0.000 1.540 406 C CB -1.227 26.461 27.740 -0.087 0.000 2.780 406 C HN 0.728 nan 8.230 nan 0.000 0.536 407 C N 1.902 120.720 119.300 -0.804 0.000 2.571 407 C HA 0.539 4.999 4.460 0.000 0.000 0.343 407 C C -2.027 172.687 174.990 -0.460 0.000 1.082 407 C CA -0.312 58.437 59.018 -0.447 0.000 1.339 407 C CB 1.305 28.906 27.740 -0.232 0.000 1.893 407 C HN 0.383 nan 8.230 nan 0.000 0.445 408 P HA 0.028 nan 4.420 nan 0.000 0.255 408 P C 0.324 177.614 177.300 -0.017 0.000 1.248 408 P CA 0.300 63.359 63.100 -0.067 0.000 0.807 408 P CB 0.081 31.790 31.700 0.015 0.000 1.150 409 V N 1.421 121.311 119.914 -0.041 0.000 2.555 409 V HA -0.139 3.981 4.120 0.000 0.000 0.299 409 V C 1.100 177.197 176.094 0.005 0.000 1.012 409 V CA 0.957 63.252 62.300 -0.009 0.000 1.180 409 V CB -0.729 31.082 31.823 -0.019 0.000 0.887 409 V HN 0.210 nan 8.190 nan 0.000 0.476 410 E N 0.000 120.211 120.200 0.019 0.000 2.725 410 E HA 0.000 4.350 4.350 0.000 0.000 0.291 410 E CA 0.000 56.415 56.400 0.026 0.000 0.976 410 E CB 0.000 29.718 29.700 0.030 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440