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_C 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 1.047 121.238 120.200 -0.014 0.000 2.511 2 E HA 0.402 4.752 4.350 -0.000 0.000 0.196 2 E C 1.656 178.259 176.600 0.005 0.000 1.066 2 E CA 2.197 58.603 56.400 0.010 0.000 0.871 2 E CB -0.950 28.763 29.700 0.022 0.000 0.863 2 E HN 1.535 nan 8.360 nan 0.000 0.520 3 Q N -0.516 119.271 119.800 -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 56.776 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 1.216 121.075 119.914 -0.091 0.000 2.379 4 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 4 V C 2.537 178.588 176.094 -0.072 0.000 1.044 4 V CA 1.974 64.190 62.300 -0.139 0.000 1.036 4 V CB -0.433 31.211 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 -0.045 0.000 2.419 5 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 5 S C 2.134 176.672 174.600 -0.105 0.000 1.019 5 S CA 1.487 59.681 58.200 -0.010 0.000 0.982 5 S CB -0.432 62.794 63.200 0.044 0.000 0.789 5 S HN 0.668 nan 8.310 nan 0.000 0.490 6 A N 1.065 123.827 122.820 -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 -0.991 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 0.370 115.993 115.700 -0.129 0.000 2.365 7 S HA -0.213 4.257 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 1.758 59.936 58.200 -0.037 0.000 1.060 7 S CB -0.668 62.629 63.200 0.162 0.000 0.974 7 S HN 0.463 nan 8.310 nan 0.000 0.427 8 I N 1.819 122.365 120.570 -0.040 0.000 2.091 8 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 8 I C 2.884 178.861 176.117 -0.234 0.000 1.061 8 I CA 1.390 62.709 61.300 0.032 0.000 1.317 8 I CB -1.353 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 0.635 109.066 108.800 -0.614 0.000 2.656 9 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.223 9 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.223 9 G C 1.312 175.679 174.900 -0.889 0.000 1.130 9 G CA 2.026 46.303 45.100 -1.371 0.000 0.758 9 G HN 0.444 nan 8.290 nan 0.000 0.608 10 N N -0.460 117.788 118.700 -0.754 0.000 2.148 10 N HA 0.019 4.759 4.740 -0.000 0.000 0.186 10 N C 1.733 176.906 175.510 -0.563 0.000 1.031 10 N CA 0.846 53.480 53.050 -0.692 0.000 0.848 10 N CB -0.425 37.398 38.487 -1.107 0.000 1.005 10 N HN 0.255 nan 8.380 nan 0.000 0.427 11 F N 2.174 121.758 119.950 -0.611 0.000 2.147 11 F HA -0.264 4.263 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 1.414 59.283 58.000 -0.219 0.000 1.268 11 F CB -0.944 37.982 39.000 -0.124 0.000 1.009 11 F HN -0.014 nan 8.300 nan 0.000 0.486 12 T N 0.302 114.673 114.554 -0.305 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 2.067 63.956 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 0.155 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 2.006 64.162 62.300 -0.240 0.000 1.055 13 V CB -0.814 30.926 31.823 -0.139 0.000 0.657 13 V HN 0.417 nan 8.190 nan 0.000 0.455 14 D N -0.266 120.045 120.400 -0.147 0.000 2.077 14 D HA -0.131 4.509 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 1.156 55.093 54.000 -0.105 0.000 0.829 14 D CB -0.621 40.180 40.800 0.001 0.000 0.983 14 D HN 0.310 nan 8.370 nan 0.000 0.453 15 L N 0.311 121.255 121.223 -0.465 0.000 2.034 15 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 15 L C 2.061 178.683 176.870 -0.414 0.000 1.077 15 L CA 1.609 56.059 54.840 -0.650 0.000 0.769 15 L CB -0.940 40.365 42.059 -1.256 0.000 0.890 15 L HN 0.018 nan 8.230 nan 0.000 0.435 16 F N 0.973 120.718 119.950 -0.341 0.000 2.011 16 F HA -0.318 4.209 4.527 -0.000 0.000 0.296 16 F C 2.439 178.213 175.800 -0.044 0.000 1.144 16 F CA 2.265 60.247 58.000 -0.030 0.000 1.185 16 F CB -0.974 38.024 39.000 -0.004 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 -0.249 4.491 4.740 -0.000 0.000 0.199 17 N C 1.830 177.181 175.510 -0.265 0.000 1.036 17 N CA 1.870 54.764 53.050 -0.261 0.000 0.870 17 N CB -0.685 37.753 38.487 -0.081 0.000 1.055 17 N HN 0.277 nan 8.380 nan 0.000 0.436 18 K N 1.269 121.549 120.400 -0.200 0.000 1.990 18 K HA -0.134 4.186 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 0.983 57.161 56.287 -0.181 0.000 0.982 18 K CB -1.187 31.206 32.500 -0.178 0.000 0.734 18 K HN 0.249 nan 8.250 nan 0.000 0.448 19 L N 1.268 122.354 121.223 -0.230 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 1.643 56.371 54.840 -0.187 0.000 0.772 19 L CB -0.674 41.286 42.059 -0.164 0.000 0.890 19 L HN 0.461 nan 8.230 nan 0.000 0.437 20 N N 0.025 118.547 118.700 -0.297 0.000 2.025 20 N HA -0.232 4.507 4.740 -0.000 0.000 0.194 20 N C 1.681 177.086 175.510 -0.174 0.000 1.044 20 N CA 1.667 54.535 53.050 -0.303 0.000 0.851 20 N CB 0.008 38.193 38.487 -0.503 0.000 1.036 20 N HN 0.425 nan 8.380 nan 0.000 0.422 21 E N -0.307 119.797 120.200 -0.160 0.000 2.136 21 E HA -0.238 4.112 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 1.862 58.199 56.400 -0.105 0.000 0.838 21 E CB -0.496 29.147 29.700 -0.096 0.000 0.748 21 E HN 0.491 nan 8.360 nan 0.000 0.459 22 T N 1.546 116.050 114.554 -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 0.969 63.031 62.100 -0.062 0.000 1.147 22 T CB -0.098 68.734 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 1.236 176.719 175.510 -0.044 0.000 1.415 23 N CA -0.110 52.918 53.050 -0.037 0.000 1.159 23 N CB 0.712 39.188 38.487 -0.018 0.000 1.432 23 N HN 0.306 nan 8.380 nan 0.000 0.521 24 R N 1.007 121.480 120.500 -0.044 0.000 2.341 24 R HA -0.126 4.214 4.340 -0.000 0.000 0.213 24 R C 0.808 177.095 176.300 -0.022 0.000 1.082 24 R CA 1.517 57.593 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 -3.536 116.852 120.400 -0.019 0.000 2.650 25 D HA 0.325 4.965 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 41.130 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 -0.733 175.868 176.600 0.002 0.000 1.039 26 K CA -0.999 55.286 56.287 -0.003 0.000 0.863 26 K CB 0.352 nan 32.500 nan 0.000 1.326 26 K HN 0.249 nan 8.250 nan 0.000 0.460 27 N N 0.831 119.540 118.700 0.014 0.000 2.437 27 N HA 0.340 5.080 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 52.530 53.050 0.034 0.000 0.940 27 N CB 0.492 38.971 38.487 -0.013 0.000 1.133 27 N HN 0.445 nan 8.380 nan 0.000 0.506 28 I N 2.903 123.619 120.570 0.243 0.000 2.441 28 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 28 I C -0.341 176.073 176.117 0.496 0.000 1.049 28 I CA 0.021 61.562 61.300 0.403 0.000 1.381 28 I CB -0.135 38.202 38.000 0.562 0.000 1.409 28 I HN 0.387 nan 8.210 nan 0.000 0.523 29 F N 8.283 128.434 119.950 0.335 0.000 2.615 29 F HA 0.733 5.260 4.527 -0.000 0.000 0.312 29 F C -1.341 174.677 175.800 0.363 0.000 1.119 29 F CA -1.175 56.966 58.000 0.234 0.000 0.979 29 F CB 1.415 40.599 39.000 0.306 0.000 1.266 29 F HN 0.360 nan 8.300 nan 0.000 0.444 30 F N 1.239 120.763 119.950 -0.709 0.000 2.842 30 F HA 0.498 5.025 4.527 -0.000 0.000 0.319 30 F C -1.512 173.902 175.800 -0.642 0.000 1.159 30 F CA -1.214 56.429 58.000 -0.594 0.000 0.902 30 F CB 0.835 39.597 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 -1.469 173.127 174.600 -0.006 0.000 1.237 31 S CA -1.682 56.278 58.200 -0.400 0.000 1.093 31 S CB 0.263 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 1.054 64.308 63.100 0.257 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 1.669 178.263 176.519 0.125 0.000 1.221 33 W CA 1.196 58.618 57.345 0.128 0.000 1.257 33 W CB -0.618 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 4.533 4.470 -0.000 0.000 0.220 34 S C 1.425 175.947 174.600 -0.131 0.000 0.967 34 S CA 0.479 58.522 58.200 -0.262 0.000 0.920 34 S CB -0.214 62.941 63.200 -0.075 0.000 0.773 34 S HN 0.326 nan 8.310 nan 0.000 0.529 35 I N -0.556 119.977 120.570 -0.062 0.000 3.565 35 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 35 I C 2.268 178.302 176.117 -0.139 0.000 1.193 35 I CA 0.246 61.540 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 1.214 116.843 115.700 -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 1.919 59.997 58.200 -0.203 0.000 1.005 36 S CB -0.357 62.890 63.200 0.079 0.000 0.867 36 S HN 0.578 nan 8.310 nan 0.000 0.449 37 S N 2.780 118.148 115.700 -0.555 0.000 2.359 37 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 37 S C 2.074 176.174 174.600 -0.834 0.000 1.039 37 S CA 1.188 58.724 58.200 -1.107 0.000 1.042 37 S CB -0.863 61.536 63.200 -1.335 0.000 0.915 37 S HN 0.555 nan 8.310 nan 0.000 0.439 38 A N 1.413 123.924 122.820 -0.515 0.000 1.968 38 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 38 A C 2.302 179.708 177.584 -0.297 0.000 1.169 38 A CA 1.060 52.887 52.037 -0.350 0.000 0.638 38 A CB -0.683 18.202 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 2.970 179.736 176.870 -0.174 0.000 1.119 39 L CA 0.612 55.330 54.840 -0.203 0.000 0.809 39 L CB -0.404 41.510 42.059 -0.241 0.000 0.933 39 L HN 0.450 nan 8.230 nan 0.000 0.449 40 A N 0.548 123.196 122.820 -0.287 0.000 1.908 40 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 40 A C 2.202 179.696 177.584 -0.149 0.000 1.181 40 A CA 1.355 53.278 52.037 -0.189 0.000 0.627 40 A CB -0.593 18.038 19.000 -0.615 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.445 41 L N -0.310 120.692 121.223 -0.368 0.000 1.951 41 L HA -0.282 4.058 4.340 -0.000 0.000 0.222 41 L C 3.169 180.074 176.870 0.057 0.000 1.078 41 L CA 2.494 57.219 54.840 -0.191 0.000 0.778 41 L CB -1.435 40.513 42.059 -0.186 0.000 0.893 41 L HN 0.691 nan 8.230 nan 0.000 0.436 42 T N -2.579 111.982 114.554 0.012 0.000 2.653 42 T HA -0.365 3.985 4.350 -0.000 0.000 0.268 42 T C 1.831 176.417 174.700 -0.190 0.000 1.035 42 T CA 1.904 63.990 62.100 -0.022 0.000 1.154 42 T CB -0.977 67.946 68.868 0.092 0.000 0.862 42 T HN 0.353 nan 8.240 nan 0.000 0.441 43 Y N 2.231 122.404 120.300 -0.212 0.000 2.139 43 Y HA -0.051 4.499 4.550 -0.000 0.000 0.282 43 Y C 1.873 177.674 175.900 -0.166 0.000 1.179 43 Y CA 1.274 59.254 58.100 -0.201 0.000 1.161 43 Y CB -0.784 37.636 38.460 -0.067 0.000 0.970 43 Y HN 0.350 nan 8.280 nan 0.000 0.511 44 L N 0.160 121.338 121.223 -0.076 0.000 2.798 44 L HA 0.281 4.621 4.340 -0.000 0.000 0.254 44 L C 0.768 177.689 176.870 0.085 0.000 1.176 44 L CA 1.101 55.922 54.840 -0.031 0.000 0.991 44 L CB -0.998 41.198 42.059 0.227 0.000 1.225 44 L HN 0.277 nan 8.230 nan 0.000 0.420 45 A N -0.918 121.812 122.820 -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 -0.299 0.000 1.144 45 A HN 0.410 nan 8.150 nan 0.000 0.491 46 A N 0.769 123.197 122.820 -0.654 0.000 2.316 46 A HA 0.702 5.022 4.320 -0.000 0.000 0.324 46 A C 0.232 177.563 177.584 -0.423 0.000 1.375 46 A CA 0.433 52.054 52.037 -0.693 0.000 0.882 46 A CB -0.009 18.612 19.000 -0.631 0.000 1.152 46 A HN 0.936 nan 8.150 nan 0.000 0.512 47 K N 0.784 121.018 120.400 -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 32.814 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 1.989 47.065 45.100 -0.041 0.000 0.971 48 G HN 1.715 nan 8.290 nan 0.000 0.542 49 S N -0.818 114.874 115.700 -0.014 0.000 2.470 49 S HA 0.112 4.582 4.470 -0.000 0.000 0.222 49 S C 2.392 176.996 174.600 0.006 0.000 1.024 49 S CA 1.762 59.961 58.200 -0.001 0.000 0.931 49 S CB -0.358 62.845 63.200 0.004 0.000 0.791 49 S HN 0.810 nan 8.310 nan 0.000 0.513 50 T N 2.016 116.573 114.554 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 -0.482 68.410 68.868 0.040 0.000 0.867 50 T HN 0.497 nan 8.240 nan 0.000 0.454 51 A N 1.699 124.512 122.820 -0.012 0.000 1.840 51 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 51 A C 2.685 180.351 177.584 0.137 0.000 1.198 51 A CA 2.044 54.130 52.037 0.081 0.000 0.608 51 A CB -1.285 17.677 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 2.105 178.409 176.300 0.007 0.000 1.172 52 R CA 3.132 59.255 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 -0.162 120.039 120.200 0.002 0.000 2.075 53 E HA 0.177 4.527 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 0.999 57.379 56.400 -0.033 0.000 0.815 53 E CB -0.341 29.356 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 -0.138 4.342 4.480 -0.000 0.000 0.259 54 M C 2.826 178.862 176.300 -0.440 0.000 1.068 54 M CA 1.733 56.923 55.300 -0.182 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 0.539 123.192 122.820 -0.280 0.000 1.883 55 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 55 A C 2.128 179.474 177.584 -0.397 0.000 1.186 55 A CA 2.690 54.524 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 0.564 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 -0.124 4.226 4.350 -0.000 0.000 0.194 56 E C 2.135 178.480 176.600 -0.423 0.000 0.997 56 E CA 1.765 57.995 56.400 -0.283 0.000 0.801 56 E CB -1.264 28.327 29.700 -0.182 0.000 0.746 56 E HN 0.386 nan 8.360 nan 0.000 0.450 57 V N 0.550 120.245 119.914 -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 1.936 64.056 62.300 -0.300 0.000 1.007 57 V CB -0.374 31.325 31.823 -0.207 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 0.540 177.049 176.870 -0.600 0.000 1.153 58 L CA 0.528 54.730 54.840 -1.064 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 -2.290 116.434 119.070 -0.577 0.000 3.012 59 H HA -0.105 4.451 4.556 -0.000 0.000 0.346 59 H C -0.173 175.133 175.328 -0.036 0.000 1.292 59 H CA 0.179 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 1.664 120.720 119.070 -0.024 0.000 2.543 95 H HA -0.103 4.453 4.556 -0.000 0.000 0.286 95 H C 2.186 177.633 175.328 0.198 0.000 1.037 95 H CA 1.554 57.600 56.048 -0.002 0.000 1.250 95 H CB 0.474 30.134 29.762 -0.169 0.000 1.373 95 H HN 0.762 nan 8.280 nan 0.000 0.580 96 S N -1.101 114.811 115.700 0.354 0.000 2.603 96 S HA 0.009 4.479 4.470 -0.000 0.000 0.220 96 S C 2.165 176.825 174.600 0.101 0.000 0.967 96 S CA 0.250 58.593 58.200 0.238 0.000 0.920 96 S CB 0.104 63.334 63.200 0.050 0.000 0.773 96 S HN 0.467 nan 8.310 nan 0.000 0.529 97 G N 0.636 109.460 108.800 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 0.938 175.784 174.900 -0.088 0.000 1.121 97 G CA 0.413 45.451 45.100 -0.104 0.000 0.766 97 G HN 0.593 nan 8.290 nan 0.000 0.553 98 F N 1.147 121.226 119.950 0.216 0.000 2.262 98 F HA 0.159 4.686 4.527 -0.000 0.000 0.292 98 F C 3.091 178.997 175.800 0.177 0.000 1.081 98 F CA 1.103 59.302 58.000 0.332 0.000 1.355 98 F CB 0.018 39.345 39.000 0.545 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 0.222 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 2.009 58.305 56.287 0.015 0.000 0.929 99 K CB -1.871 30.511 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 -0.077 4.273 4.350 -0.000 0.000 0.194 100 E C 2.183 178.667 176.600 -0.194 0.000 0.997 100 E CA 1.540 57.880 56.400 -0.101 0.000 0.801 100 E CB -0.584 nan 29.700 nan 0.000 0.746 100 E HN 0.566 nan 8.360 nan 0.000 0.450 101 L N -1.034 120.041 121.223 -0.247 0.000 2.131 101 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 101 L C 2.762 179.159 176.870 -0.787 0.000 1.087 101 L CA 0.642 55.069 54.840 -0.689 0.000 0.767 101 L CB -0.126 41.507 42.059 -0.709 0.000 0.917 101 L HN 0.314 nan 8.230 nan 0.000 0.441 102 L N 0.162 121.312 121.223 -0.122 0.000 2.042 102 L HA -0.222 4.118 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 0.137 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 -3.422 111.115 114.554 -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 2.090 124.833 122.820 -0.127 0.000 1.900 104 A HA -0.154 4.166 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 2.474 54.462 52.037 -0.081 0.000 0.702 104 A CB -1.458 17.337 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 2.383 178.309 175.800 0.211 0.000 1.130 105 F CA 1.048 59.175 58.000 0.211 0.000 1.189 105 F CB -1.586 37.486 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 0.402 0.000 2.166 106 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 106 N C 1.865 177.463 175.510 0.147 0.000 1.019 106 N CA 1.088 54.294 53.050 0.260 0.000 0.856 106 N CB -0.135 38.501 38.487 0.247 0.000 0.993 106 N HN 0.296 nan 8.380 nan 0.000 0.426 107 K N 1.820 122.293 120.400 0.121 0.000 2.011 107 K HA -0.077 4.243 4.320 -0.000 0.000 0.215 107 K C -0.947 175.681 176.600 0.046 0.000 0.978 107 K CA 1.308 57.637 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 0.078 177.327 177.300 -0.087 0.000 1.115 108 P CA 1.551 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 -0.981 119.511 120.500 -0.014 0.000 3.301 109 R HA -0.205 4.135 4.340 -0.000 0.000 0.249 109 R C 0.459 176.525 176.300 -0.390 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 1.141 176.523 175.510 -0.213 0.000 1.329 110 N CA 0.610 53.525 53.050 -0.225 0.000 0.889 110 N CB 0.085 38.516 38.487 -0.092 0.000 1.125 110 N HN 1.319 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 1.587 54.625 53.050 -0.020 0.000 0.998 111 N CB -2.068 36.458 38.487 0.063 0.000 1.064 111 N HN 1.243 nan 8.380 nan 0.000 0.566 112 Y N -2.494 117.771 120.300 -0.058 0.000 2.465 112 Y HA 0.612 5.162 4.550 -0.000 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 0.693 39.084 38.460 -0.116 0.000 1.334 112 Y HN -0.075 nan 8.280 nan 0.000 0.449 113 S N 3.665 119.347 115.700 -0.029 0.000 2.433 113 S HA 0.589 5.059 4.470 -0.000 0.000 0.310 113 S C -0.991 173.727 174.600 0.196 0.000 1.097 113 S CA -0.630 57.593 58.200 0.039 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 5.106 126.555 121.223 0.377 0.000 2.935 114 L HA 0.505 4.845 4.340 -0.000 0.000 0.243 114 L C 0.687 177.781 176.870 0.372 0.000 1.313 114 L CA -0.279 54.834 54.840 0.456 0.000 0.969 114 L CB -0.088 42.273 42.059 0.503 0.000 1.320 114 L HN 0.706 nan 8.230 nan 0.000 0.511 115 R N 0.749 121.449 120.500 0.334 0.000 2.489 115 R HA 0.593 4.933 4.340 -0.000 0.000 0.287 115 R C -0.075 176.379 176.300 0.257 0.000 1.053 115 R CA 0.612 56.885 56.100 0.287 0.000 1.036 115 R CB 0.840 nan 30.300 nan 0.000 0.966 115 R HN 0.464 nan 8.270 nan 0.000 0.432 116 S N -0.279 115.528 115.700 0.179 0.000 2.632 116 S HA 0.837 5.306 4.470 -0.000 0.000 0.289 116 S C -1.339 173.254 174.600 -0.011 0.000 1.115 116 S CA 0.030 58.297 58.200 0.112 0.000 0.889 116 S CB 1.993 65.303 63.200 0.183 0.000 1.116 116 S HN 1.759 nan 8.310 nan 0.000 0.486 117 A N 3.003 125.780 122.820 -0.072 0.000 2.651 117 A HA 0.573 4.893 4.320 -0.000 0.000 0.290 117 A C -1.025 176.596 177.584 0.061 0.000 1.185 117 A CA -0.723 51.194 52.037 -0.201 0.000 0.746 117 A CB 0.095 18.792 19.000 -0.505 0.000 1.213 117 A HN 0.811 nan 8.150 nan 0.000 0.429 118 N N 0.877 119.699 118.700 0.202 0.000 2.354 118 N HA 0.804 5.544 4.740 -0.000 0.000 0.287 118 N C -0.022 175.616 175.510 0.213 0.000 1.016 118 N CA -0.479 52.655 53.050 0.139 0.000 0.871 118 N CB 1.954 40.413 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 -1.825 174.273 176.300 -0.338 0.000 1.026 119 R CA -0.551 55.391 56.100 -0.263 0.000 0.901 119 R CB 0.785 30.568 30.300 -0.861 0.000 1.243 119 R HN 0.564 nan 8.270 nan 0.000 0.463 120 I N 2.048 122.444 120.570 -0.290 0.000 2.410 120 I HA 0.523 4.693 4.170 -0.000 0.000 0.286 120 I C -1.319 174.768 176.117 -0.049 0.000 1.009 120 I CA -1.026 60.180 61.300 -0.157 0.000 1.111 120 I CB 1.825 39.811 38.000 -0.023 0.000 1.262 120 I HN 0.614 nan 8.210 nan 0.000 0.443 121 Y N 6.141 126.422 120.300 -0.033 0.000 2.342 121 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 121 Y C 0.124 175.998 175.900 -0.044 0.000 0.965 121 Y CA -1.097 56.962 58.100 -0.069 0.000 1.159 121 Y CB 1.437 39.898 38.460 0.000 0.000 1.157 121 Y HN 0.119 nan 8.280 nan 0.000 0.486 122 V N 0.504 120.424 119.914 0.011 0.000 3.103 122 V HA 0.820 4.940 4.120 -0.000 0.000 0.318 122 V C 0.264 176.239 176.094 -0.198 0.000 1.114 122 V CA -1.407 60.894 62.300 0.002 0.000 1.020 122 V CB 1.177 33.023 31.823 0.038 0.000 1.085 122 V HN 0.712 nan 8.190 nan 0.000 0.446 123 E N 0.068 120.273 120.200 0.008 0.000 2.373 123 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 123 E C 1.265 177.788 176.600 -0.128 0.000 1.073 123 E CA 0.048 56.357 56.400 -0.152 0.000 0.894 123 E CB 0.265 29.948 29.700 -0.028 0.000 1.008 123 E HN 1.027 nan 8.360 nan 0.000 0.420 124 K N 0.386 120.681 120.400 -0.175 0.000 2.218 124 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 124 K C 2.374 178.909 176.600 -0.109 0.000 1.046 124 K CA 2.451 58.659 56.287 -0.132 0.000 0.933 124 K CB -1.169 nan 32.500 nan 0.000 0.728 124 K HN 0.801 nan 8.250 nan 0.000 0.454 125 T N -0.820 113.636 114.554 -0.162 0.000 2.701 125 T HA -0.076 4.274 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 0.725 62.698 62.100 -0.212 0.000 1.147 125 T CB -0.528 68.124 68.868 -0.361 0.000 0.865 125 T HN 0.480 nan 8.240 nan 0.000 0.426 126 Y N 1.735 122.008 120.300 -0.045 0.000 2.709 126 Y HA 0.392 4.942 4.550 -0.000 0.000 0.348 126 Y C 0.828 176.702 175.900 -0.043 0.000 1.267 126 Y CA -0.402 57.672 58.100 -0.043 0.000 1.486 126 Y CB 0.027 38.458 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 -0.691 176.914 177.584 0.034 0.000 1.245 127 A CA -0.587 51.492 52.037 0.070 0.000 0.857 127 A CB -0.265 18.766 19.000 0.053 0.000 1.175 127 A HN 0.967 nan 8.150 nan 0.000 0.512 128 L N 1.820 123.057 121.223 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 -0.184 54.664 54.840 0.014 0.000 0.809 128 L CB 0.094 42.170 42.059 0.028 0.000 1.179 128 L HN 1.562 nan 8.230 nan 0.000 0.429 129 L N 3.594 124.838 121.223 0.034 0.000 2.356 129 L HA 0.521 4.861 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 53.777 54.840 0.048 0.000 0.923 129 L CB -0.729 41.351 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 2.780 65.921 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 -2.553 112.040 114.554 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 1.976 64.105 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 2.098 122.395 120.300 -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 1.188 59.286 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 -0.303 120.996 121.223 0.127 0.000 2.046 133 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 133 L C 2.954 179.812 176.870 -0.019 0.000 1.077 133 L CA 1.630 56.508 54.840 0.063 0.000 0.747 133 L CB -1.607 40.512 42.059 0.099 0.000 0.896 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 Q N 0.748 120.541 119.800 -0.011 0.000 2.084 134 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 134 Q C 2.149 178.128 176.000 -0.034 0.000 0.978 134 Q CA 1.991 57.785 55.803 -0.015 0.000 0.844 134 Q CB -0.961 27.775 28.738 -0.003 0.000 0.898 134 Q HN 0.596 nan 8.270 nan 0.000 0.426 135 L N 0.036 121.209 121.223 -0.083 0.000 2.095 135 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 135 L C 2.872 179.667 176.870 -0.125 0.000 1.080 135 L CA 1.289 56.076 54.840 -0.088 0.000 0.759 135 L CB -0.251 41.690 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 -0.234 4.236 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 1.861 59.991 58.200 -0.118 0.000 1.005 136 S CB -0.416 62.634 63.200 -0.250 0.000 0.867 136 S HN 0.483 nan 8.310 nan 0.000 0.449 137 K N 1.369 121.764 120.400 -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 2.128 58.427 56.287 0.020 0.000 0.928 137 K CB -1.734 30.774 32.500 0.013 0.000 0.713 137 K HN 0.562 nan 8.250 nan 0.000 0.442 138 K N 0.081 120.468 120.400 -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 1.925 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 -1.350 118.695 120.300 -0.425 0.000 2.301 139 Y HA 0.148 4.698 4.550 -0.000 0.000 0.295 139 Y C 1.737 177.275 175.900 -0.602 0.000 1.119 139 Y CA 0.443 58.149 58.100 -0.658 0.000 1.162 139 Y CB -0.104 37.614 38.460 -1.238 0.000 1.046 139 Y HN 0.319 nan 8.280 nan 0.000 0.538 140 Y N 0.169 120.537 120.300 0.112 0.000 2.625 140 Y HA 0.358 4.908 4.550 -0.000 0.000 0.285 140 Y C 1.374 177.316 175.900 0.070 0.000 1.168 140 Y CA -0.603 57.537 58.100 0.066 0.000 1.250 140 Y CB -0.991 37.467 38.460 -0.003 0.000 1.130 140 Y HN 0.046 nan 8.280 nan 0.000 0.526 141 K N 0.322 120.807 120.400 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 -2.145 30.429 32.500 0.123 0.000 1.636 141 K HN 0.796 nan 8.250 nan 0.000 0.448 142 A N 0.156 123.080 122.820 0.173 0.000 2.540 142 A HA 0.691 5.010 4.320 -0.000 0.000 0.297 142 A C -0.873 176.784 177.584 0.121 0.000 1.056 142 A CA -0.441 51.700 52.037 0.174 0.000 0.700 142 A CB 1.167 20.285 19.000 0.197 0.000 1.280 142 A HN 0.655 nan 8.150 nan 0.000 0.398 143 E N 2.111 122.368 120.200 0.096 0.000 2.210 143 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 143 E C -2.882 173.754 176.600 0.061 0.000 0.883 143 E CA -1.945 54.504 56.400 0.081 0.000 0.761 143 E CB 1.836 31.576 29.700 0.066 0.000 1.156 143 E HN 0.346 nan 8.360 nan 0.000 0.412 144 P HA -0.006 nan 4.420 nan 0.000 0.271 144 P C -1.019 176.315 177.300 0.058 0.000 1.220 144 P CA -0.139 63.015 63.100 0.089 0.000 0.768 144 P CB 0.531 32.315 31.700 0.140 0.000 0.848 145 Q N 1.655 121.505 119.800 0.084 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 1.010 29.693 28.738 -0.092 0.000 1.244 145 Q HN 0.094 nan 8.270 nan 0.000 0.441 146 K N 1.449 121.785 120.400 -0.108 0.000 2.312 146 K HA 0.418 4.738 4.320 -0.000 0.000 0.287 146 K C 0.310 176.757 176.600 -0.255 0.000 1.062 146 K CA -0.418 55.781 56.287 -0.145 0.000 0.934 146 K CB 0.446 32.892 32.500 -0.090 0.000 1.027 146 K HN 0.564 nan 8.250 nan 0.000 0.478 147 V N -0.728 118.945 119.914 -0.401 0.000 3.113 147 V HA 0.535 4.655 4.120 -0.000 0.000 0.316 147 V C 0.115 175.926 176.094 -0.471 0.000 1.125 147 V CA -1.214 60.796 62.300 -0.484 0.000 1.026 147 V CB 2.129 33.547 31.823 -0.675 0.000 1.080 147 V HN 0.850 nan 8.190 nan 0.000 0.444 148 N N 0.580 119.092 118.700 -0.313 0.000 2.645 148 N HA 0.347 5.086 4.740 -0.000 0.000 0.233 148 N C 0.009 175.507 175.510 -0.020 0.000 1.058 148 N CA -0.330 52.620 53.050 -0.167 0.000 0.942 148 N CB 0.299 38.733 38.487 -0.088 0.000 1.210 148 N HN 0.798 nan 8.380 nan 0.000 0.512 149 F N 2.044 121.975 119.950 -0.031 0.000 2.416 149 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 149 F C 2.720 178.507 175.800 -0.022 0.000 1.099 149 F CA 0.271 58.262 58.000 -0.015 0.000 1.427 149 F CB 0.179 39.184 39.000 0.008 0.000 1.079 149 F HN 0.465 nan 8.300 nan 0.000 0.536 150 K N -0.234 120.254 120.400 0.147 0.000 2.089 150 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 150 K C 1.677 178.301 176.600 0.039 0.000 1.048 150 K CA 2.274 58.595 56.287 0.057 0.000 0.926 150 K CB -1.411 nan 32.500 nan 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.448 151 T N -3.086 111.490 114.554 0.037 0.000 3.328 151 T HA 0.555 4.905 4.350 -0.000 0.000 0.305 151 T C -0.094 174.624 174.700 0.029 0.000 0.939 151 T CA 0.624 62.738 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 0.674 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 -1.637 176.007 177.584 0.100 0.000 0.917 152 A CA -0.707 51.362 52.037 0.053 0.000 1.075 152 A CB 0.618 19.634 19.000 0.028 0.000 1.202 152 A HN 0.307 nan 8.150 nan 0.000 0.486 153 P HA -0.157 nan 4.420 nan 0.000 0.213 153 P C 1.439 178.786 177.300 0.079 0.000 1.170 153 P CA 2.453 65.615 63.100 0.103 0.000 0.893 153 P CB 0.065 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 2.076 178.707 176.600 0.053 0.000 0.998 154 E CA 1.791 58.215 56.400 0.042 0.000 0.830 154 E CB -1.279 28.439 29.700 0.029 0.000 0.751 154 E HN 0.579 nan 8.360 nan 0.000 0.491 155 Q N -0.411 119.424 119.800 0.058 0.000 2.084 155 Q HA -0.074 4.266 4.340 -0.000 0.000 0.194 155 Q C 2.531 178.569 176.000 0.062 0.000 0.969 155 Q CA 1.218 57.050 55.803 0.049 0.000 0.829 155 Q CB -0.057 28.700 28.738 0.031 0.000 0.904 155 Q HN 0.439 nan 8.270 nan 0.000 0.464 156 S N 1.265 117.017 115.700 0.087 0.000 2.378 156 S HA -0.337 4.133 4.470 -0.000 0.000 0.229 156 S C 1.797 176.478 174.600 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 1.617 122.218 120.500 0.168 0.000 2.122 157 R HA -0.244 4.096 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 -0.255 4.065 4.320 -0.000 0.000 0.210 158 K C 2.367 179.026 176.600 0.099 0.000 1.048 158 K CA 2.663 59.002 56.287 0.087 0.000 0.926 158 K CB -1.882 30.655 32.500 0.062 0.000 0.714 158 K HN 0.755 nan 8.250 nan 0.000 0.448 159 E N 0.985 121.230 120.200 0.075 0.000 2.058 159 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 159 E C 2.128 178.810 176.600 0.136 0.000 0.997 159 E CA 1.622 58.055 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 -0.260 3.910 4.170 -0.000 0.000 0.236 160 I C 2.475 178.813 176.117 0.369 0.000 1.064 160 I CA 1.776 63.322 61.300 0.411 0.000 1.324 160 I CB -0.619 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 0.038 118.888 118.700 0.250 0.000 2.417 161 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 161 N C 1.501 177.120 175.510 0.182 0.000 1.027 161 N CA 1.504 54.671 53.050 0.195 0.000 0.891 161 N CB -0.119 38.451 38.487 0.139 0.000 0.956 161 N HN 0.451 nan 8.380 nan 0.000 0.442 162 T N -0.574 114.102 114.554 0.203 0.000 2.901 162 T HA -0.086 4.264 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 0.236 62.440 62.100 0.172 0.000 1.142 162 T CB -0.275 68.680 68.868 0.145 0.000 0.869 162 T HN 0.389 nan 8.240 nan 0.000 0.442 163 W N 2.460 123.828 121.300 0.114 0.000 2.321 163 W HA -0.207 4.453 4.660 -0.000 0.000 0.306 163 W C 1.933 178.515 176.519 0.105 0.000 1.217 163 W CA 0.900 58.321 57.345 0.126 0.000 1.257 163 W CB -0.782 28.804 29.460 0.211 0.000 1.145 163 W HN -0.023 nan 8.180 nan 0.000 0.509 164 V N 0.456 120.501 119.914 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 2.478 64.788 62.300 0.018 0.000 1.010 164 V CB -1.361 30.542 31.823 0.134 0.000 0.637 164 V HN 0.233 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 2.267 58.668 56.400 0.002 0.000 0.804 165 E CB -0.196 29.526 29.700 0.035 0.000 0.740 165 E HN 0.657 nan 8.360 nan 0.000 0.454 166 K N 0.429 120.790 120.400 -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 -0.643 31.829 32.500 -0.047 0.000 0.715 166 K HN 0.093 nan 8.250 nan 0.000 0.439 167 Q N 0.168 119.778 119.800 -0.316 0.000 2.436 167 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 167 Q C 1.668 177.556 176.000 -0.187 0.000 0.965 167 Q CA 1.746 57.338 55.803 -0.351 0.000 0.910 167 Q CB 0.240 28.532 28.738 -0.743 0.000 0.980 167 Q HN 0.837 nan 8.270 nan 0.000 0.491 168 T N -3.097 111.369 114.554 -0.148 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 -0.187 61.865 62.100 -0.080 0.000 0.925 168 T CB 0.450 69.327 68.868 0.016 0.000 1.036 168 T HN -0.009 nan 8.240 nan 0.000 0.544 169 E N 0.472 120.509 120.200 -0.271 0.000 2.759 169 E HA -0.171 4.179 4.350 -0.000 0.000 0.280 169 E C 0.429 176.871 176.600 -0.264 0.000 1.009 169 E CA 0.833 57.026 56.400 -0.346 0.000 0.849 169 E CB -2.443 26.829 29.700 -0.713 0.000 1.415 169 E HN 0.727 nan 8.360 nan 0.000 0.412 170 S N -3.988 111.620 115.700 -0.153 0.000 3.490 170 S HA -0.326 4.144 4.470 -0.000 0.000 0.301 170 S C 1.310 175.876 174.600 -0.058 0.000 1.233 170 S CA 2.108 60.260 58.200 -0.081 0.000 0.914 170 S CB -1.745 61.414 63.200 -0.068 0.000 1.047 170 S HN 0.767 nan 8.310 nan 0.000 0.602 171 K N -0.032 120.338 120.400 -0.051 0.000 2.356 171 K HA 0.476 4.796 4.320 -0.000 0.000 0.195 171 K C 0.425 177.111 176.600 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 32.682 32.500 0.090 0.000 0.815 171 K HN 0.554 nan 8.250 nan 0.000 0.507 172 I N 2.218 122.883 120.570 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 0.336 38.441 38.000 0.176 0.000 1.358 172 I HN 0.362 nan 8.210 nan 0.000 0.467 173 K N 6.717 127.175 120.400 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 0.414 56.747 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 1.738 120.486 118.700 0.080 0.000 2.605 174 N HA 0.058 4.798 4.740 -0.000 0.000 0.282 174 N C 0.813 176.378 175.510 0.091 0.000 1.206 174 N CA -0.064 53.036 53.050 0.083 0.000 1.074 174 N CB 0.688 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 1.880 123.166 121.223 0.104 0.000 2.042 175 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 175 L C 0.437 177.365 176.870 0.097 0.000 1.076 175 L CA 1.685 56.589 54.840 0.106 0.000 0.749 175 L CB 0.057 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 -0.490 120.792 121.223 0.099 0.000 2.317 176 L HA 0.374 4.713 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 -0.514 54.375 54.840 0.081 0.000 0.810 176 L CB 1.568 43.683 42.059 0.093 0.000 1.240 176 L HN -0.099 nan 8.230 nan 0.000 0.427 177 S N 0.246 115.974 115.700 0.046 0.000 2.617 177 S HA 0.109 4.578 4.470 -0.000 0.000 0.283 177 S C 0.988 175.601 174.600 0.022 0.000 1.189 177 S CA -0.532 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 1.192 116.903 115.700 0.020 0.000 2.428 178 S HA -0.193 4.277 4.470 -0.000 0.000 0.240 178 S C 1.036 175.634 174.600 -0.004 0.000 1.036 178 S CA 1.787 59.993 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 0.071 120.469 120.400 -0.003 0.000 2.348 179 D HA 0.023 4.663 4.640 -0.000 0.000 0.211 179 D C 0.857 177.143 176.300 -0.024 0.000 0.998 179 D CA 0.300 54.293 54.000 -0.012 0.000 0.873 179 D CB -0.224 40.572 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 4.674 4.640 -0.000 0.000 0.209 180 D C 0.319 176.569 176.300 -0.082 0.000 1.015 180 D CA 0.346 54.327 54.000 -0.031 0.000 0.867 180 D CB 1.667 42.468 40.800 0.001 0.000 0.933 180 D HN 0.035 nan 8.370 nan 0.000 0.520 181 V N 1.351 121.208 119.914 -0.094 0.000 2.483 181 V HA 0.337 4.457 4.120 -0.000 0.000 0.297 181 V C -0.017 175.985 176.094 -0.153 0.000 1.027 181 V CA -0.680 61.508 62.300 -0.187 0.000 0.855 181 V CB 2.480 34.230 31.823 -0.121 0.000 0.995 181 V HN -0.174 nan 8.190 nan 0.000 0.424 182 K N 2.059 122.332 120.400 -0.211 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 1.411 178.998 177.584 0.005 0.000 1.152 183 A CA 1.423 53.466 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 0.138 114.677 114.554 -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 68.531 68.868 -0.023 0.000 0.917 184 T HN 0.401 nan 8.240 nan 0.000 0.499 185 T N 1.917 116.413 114.554 -0.095 0.000 2.940 185 T HA 0.480 4.830 4.350 -0.000 0.000 0.309 185 T C 1.320 176.055 174.700 0.057 0.000 1.056 185 T CA 0.235 62.225 62.100 -0.183 0.000 1.137 185 T CB 1.147 69.619 68.868 -0.660 0.000 0.976 185 T HN 0.470 nan 8.240 nan 0.000 0.547 186 R N 1.600 122.178 120.500 0.130 0.000 2.580 186 R HA 0.613 4.953 4.340 -0.000 0.000 0.169 186 R C 0.045 176.553 176.300 0.347 0.000 1.399 186 R CA 0.032 56.321 56.100 0.315 0.000 1.206 186 R CB -0.436 29.964 30.300 0.165 0.000 1.215 186 R HN 0.528 nan 8.270 nan 0.000 0.486 187 L N 1.839 123.137 121.223 0.124 0.000 2.319 187 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 187 L C -1.094 175.840 176.870 0.105 0.000 1.005 187 L CA -0.841 54.055 54.840 0.093 0.000 0.828 187 L CB 1.652 43.627 42.059 -0.140 0.000 1.227 187 L HN 0.412 nan 8.230 nan 0.000 0.415 188 I N 6.121 126.829 120.570 0.230 0.000 2.355 188 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 188 I C -0.936 175.217 176.117 0.060 0.000 0.999 188 I CA -0.753 60.637 61.300 0.151 0.000 1.163 188 I CB 1.754 39.896 38.000 0.237 0.000 1.316 188 I HN 0.499 nan 8.210 nan 0.000 0.454 189 L N 9.722 130.952 121.223 0.012 0.000 2.262 189 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 189 L C -0.299 176.558 176.870 -0.021 0.000 1.035 189 L CA -0.301 54.517 54.840 -0.038 0.000 0.820 189 L CB 1.253 43.299 42.059 -0.022 0.000 1.204 189 L HN 0.407 nan 8.230 nan 0.000 0.424 190 V N 3.803 123.683 119.914 -0.056 0.000 2.532 190 V HA 0.730 4.850 4.120 -0.000 0.000 0.295 190 V C -0.709 175.396 176.094 0.020 0.000 1.041 190 V CA -0.259 62.047 62.300 0.011 0.000 0.926 190 V CB 1.640 33.493 31.823 0.051 0.000 0.992 190 V HN 1.012 nan 8.190 nan 0.000 0.457 191 N N 3.557 122.265 118.700 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 -0.181 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 2.289 125.010 122.820 -0.166 0.000 2.468 192 A HA 0.946 5.266 4.320 -0.000 0.000 0.270 192 A C -0.840 176.628 177.584 -0.194 0.000 1.217 192 A CA -0.920 50.967 52.037 -0.250 0.000 0.908 192 A CB 1.387 20.322 19.000 -0.109 0.000 1.423 192 A HN 0.756 nan 8.150 nan 0.000 0.459 193 I N -1.070 119.407 120.570 -0.155 0.000 2.743 193 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 193 I C -1.668 174.454 176.117 0.008 0.000 1.596 193 I CA -0.421 60.858 61.300 -0.035 0.000 1.066 193 I CB 1.168 39.133 38.000 -0.058 0.000 1.473 193 I HN 0.883 nan 8.210 nan 0.000 0.428 194 Y N 7.923 128.242 120.300 0.032 0.000 2.436 194 Y HA 0.730 5.280 4.550 -0.000 0.000 0.336 194 Y C -1.354 174.730 175.900 0.307 0.000 1.318 194 Y CA -0.389 57.777 58.100 0.109 0.000 1.493 194 Y CB 1.505 40.075 38.460 0.183 0.000 1.547 194 Y HN 0.517 nan 8.280 nan 0.000 0.549 195 F N 1.120 120.647 119.950 -0.705 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 -0.544 57.148 58.000 -0.513 0.000 1.118 195 F CB -0.346 38.504 39.000 -0.251 0.000 1.399 195 F HN 0.606 nan 8.300 nan 0.000 0.662 196 K N 3.431 123.052 120.400 -1.299 0.000 2.378 196 K HA 1.036 5.356 4.320 -0.000 0.000 0.252 196 K C -1.452 174.524 176.600 -1.041 0.000 0.931 196 K CA -0.484 55.222 56.287 -0.969 0.000 0.794 196 K CB 1.830 34.035 32.500 -0.492 0.000 1.181 196 K HN 1.883 nan 8.250 nan 0.000 0.425 197 A N 0.897 123.238 122.820 -0.799 0.000 2.512 197 A HA 0.692 5.012 4.320 -0.000 0.000 0.294 197 A C -0.325 177.152 177.584 -0.179 0.000 1.054 197 A CA 0.130 51.864 52.037 -0.506 0.000 0.756 197 A CB 0.405 18.880 19.000 -0.875 0.000 1.293 197 A HN 1.558 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 0.532 30.255 29.700 0.039 0.000 1.033 198 E HN 0.736 nan 8.360 nan 0.000 0.409 199 W N 0.097 121.436 121.300 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 0.093 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 0.390 120.733 120.200 0.239 0.000 2.109 200 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 200 E C -0.892 175.714 176.600 0.011 0.000 0.954 200 E CA -0.483 55.976 56.400 0.098 0.000 0.779 200 E CB 0.629 30.368 29.700 0.064 0.000 1.093 200 E HN 0.336 nan 8.360 nan 0.000 0.401 201 V N 3.400 123.300 119.914 -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 0.594 62.815 62.300 -0.131 0.000 1.433 201 V CB -1.650 30.031 31.823 -0.237 0.000 1.723 201 V HN 0.844 nan 8.190 nan 0.000 0.491 202 K N 2.990 123.372 120.400 -0.031 0.000 2.319 202 K HA 0.582 4.902 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 -0.178 56.160 56.287 0.084 0.000 0.943 202 K CB 0.400 32.986 32.500 0.144 0.000 0.950 202 K HN 0.347 nan 8.250 nan 0.000 0.485 203 F N 1.162 121.090 119.950 -0.037 0.000 2.403 203 F HA 0.100 4.627 4.527 -0.000 0.000 0.320 203 F C 0.961 176.740 175.800 -0.035 0.000 1.176 203 F CA -0.294 57.658 58.000 -0.079 0.000 1.206 203 F CB 0.556 39.509 39.000 -0.078 0.000 1.235 203 F HN 0.258 nan 8.300 nan 0.000 0.565 204 Q N 1.025 120.919 119.800 0.157 0.000 2.303 204 Q HA 0.445 4.784 4.340 -0.000 0.000 0.257 204 Q C 0.505 176.572 176.000 0.112 0.000 0.941 204 Q CA -0.348 55.512 55.803 0.095 0.000 0.931 204 Q CB 1.634 30.403 28.738 0.051 0.000 1.215 204 Q HN 0.843 nan 8.270 nan 0.000 0.437 205 A N 3.348 126.218 122.820 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 1.168 53.243 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 -0.086 120.149 120.200 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 0.967 57.399 56.400 0.053 0.000 0.845 206 E CB -0.112 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 0.434 120.895 120.400 0.101 0.000 2.367 207 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 207 K C 0.250 176.937 176.600 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 2.174 116.790 114.554 0.103 0.000 2.752 208 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 208 T C 0.018 174.753 174.700 0.060 0.000 0.923 208 T CA -0.249 61.898 62.100 0.077 0.000 1.112 208 T CB 0.778 69.666 68.868 0.034 0.000 0.884 208 T HN 0.143 nan 8.240 nan 0.000 0.525 209 S N 3.369 119.107 115.700 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 0.982 64.202 63.200 0.034 0.000 1.064 209 S HN 0.454 nan 8.310 nan 0.000 0.508 210 I N 3.166 123.756 120.570 0.033 0.000 2.389 210 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 210 I C 0.460 176.600 176.117 0.038 0.000 1.117 210 I CA 0.193 61.515 61.300 0.038 0.000 1.317 210 I CB -0.822 37.198 38.000 0.033 0.000 1.431 210 I HN 0.653 nan 8.210 nan 0.000 0.521 211 Q N 8.463 128.293 119.800 0.050 0.000 2.286 211 Q HA 0.613 4.953 4.340 -0.000 0.000 0.250 211 Q C -2.379 173.666 176.000 0.074 0.000 1.021 211 Q CA -1.771 54.058 55.803 0.043 0.000 0.930 211 Q CB 1.478 30.232 28.738 0.025 0.000 1.266 211 Q HN 0.349 nan 8.270 nan 0.000 0.491 212 P HA 0.264 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 4.935 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 57.697 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 5.541 125.884 120.500 -0.261 0.000 2.537 214 R HA 0.305 4.645 4.340 -0.000 0.000 0.281 214 R C -0.805 175.333 176.300 -0.269 0.000 0.988 214 R CA 0.276 56.255 56.100 -0.203 0.000 1.077 214 R CB -0.688 29.509 30.300 -0.171 0.000 0.932 214 R HN 0.834 nan 8.270 nan 0.000 0.409 218 N N -0.447 118.242 118.700 -0.019 0.000 2.166 218 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 218 N C -0.081 175.426 175.510 -0.004 0.000 1.282 218 N CA 0.151 53.195 53.050 -0.010 0.000 0.890 218 N CB 0.774 39.257 38.487 -0.007 0.000 1.114 218 N HN 0.097 nan 8.380 nan 0.000 0.494 219 K N 0.532 120.930 120.400 -0.004 0.000 2.295 219 K HA 0.789 5.109 4.320 -0.000 0.000 0.239 219 K C -0.629 175.978 176.600 0.011 0.000 0.991 219 K CA -0.520 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 -1.253 114.466 115.700 0.033 0.000 2.675 220 S HA 0.610 5.080 4.470 -0.000 0.000 0.297 220 S C -1.445 173.200 174.600 0.076 0.000 1.035 220 S CA 0.325 58.556 58.200 0.051 0.000 0.852 220 S CB 0.391 63.604 63.200 0.022 0.000 1.051 220 S HN 1.658 nan 8.310 nan 0.000 0.451 221 K N 3.180 123.655 120.400 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 1.278 33.846 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 -0.693 176.681 177.300 0.123 0.000 1.252 222 P CA -0.461 62.707 63.100 0.113 0.000 0.811 222 P CB 1.221 32.964 31.700 0.073 0.000 1.035 223 V N -2.646 117.339 119.914 0.119 0.000 3.000 223 V HA 0.411 4.531 4.120 -0.000 0.000 0.300 223 V C -0.510 175.626 176.094 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 0.332 4.652 4.320 -0.000 0.000 0.286 224 K C -0.431 176.180 176.600 0.020 0.000 1.062 224 K CA -0.123 56.179 56.287 0.024 0.000 1.000 224 K CB 0.582 33.083 32.500 0.002 0.000 0.954 224 K HN 0.749 nan 8.250 nan 0.000 0.470 225 M N 5.633 125.260 119.600 0.045 0.000 2.111 225 M HA 0.193 4.673 4.480 -0.000 0.000 0.351 225 M C -0.486 175.854 176.300 0.066 0.000 1.214 225 M CA 0.004 55.342 55.300 0.064 0.000 1.120 225 M CB 0.428 33.095 32.600 0.111 0.000 1.443 225 M HN 0.508 nan 8.290 nan 0.000 0.429 226 M N 3.278 122.847 119.600 -0.052 0.000 2.184 226 M HA 0.188 4.668 4.480 -0.000 0.000 0.296 226 M C -0.845 175.546 176.300 0.151 0.000 1.165 226 M CA 0.571 55.809 55.300 -0.103 0.000 1.175 226 M CB 0.468 32.668 32.600 -0.667 0.000 1.392 226 M HN 0.679 nan 8.290 nan 0.000 0.457 227 Y N 1.276 121.679 120.300 0.172 0.000 2.604 227 Y HA 0.606 5.156 4.550 -0.000 0.000 0.331 227 Y C -1.450 174.548 175.900 0.163 0.000 1.158 227 Y CA -1.371 56.810 58.100 0.136 0.000 1.056 227 Y CB 1.391 39.838 38.460 -0.022 0.000 1.330 227 Y HN 0.748 nan 8.280 nan 0.000 0.457 228 M N 2.100 120.940 119.600 -1.266 0.000 2.755 228 M HA 0.862 5.342 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 53.802 55.300 -1.094 0.000 0.832 228 M CB 1.432 33.597 32.600 -0.726 0.000 1.700 228 M HN 0.973 nan 8.290 nan 0.000 0.518 229 R N 1.427 121.553 120.500 -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 -0.346 0.000 0.842 229 R CB 0.804 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 -0.309 0.000 2.970 230 D HA 0.393 5.033 4.640 -0.000 0.000 0.344 230 D C -1.091 174.878 176.300 -0.551 0.000 1.365 230 D CA 0.005 53.720 54.000 -0.474 0.000 0.910 230 D CB 2.156 42.551 40.800 -0.675 0.000 1.445 230 D HN 0.394 nan 8.370 nan 0.000 0.532 231 T N 0.870 114.959 114.554 -0.774 0.000 2.797 231 T HA 0.681 5.031 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 -0.610 0.000 0.979 231 T CB 0.417 69.055 68.868 -0.384 0.000 0.943 231 T HN 0.163 nan 8.240 nan 0.000 0.444 232 F N 2.347 122.153 119.950 -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 1.963 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 -1.048 176.200 177.300 -0.087 0.000 1.235 233 P CA -0.107 62.967 63.100 -0.044 0.000 0.772 233 P CB 1.053 32.734 31.700 -0.032 0.000 0.871 234 V N 4.021 123.894 119.914 -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 -0.032 0.000 1.099 234 V CA -0.766 61.480 62.300 -0.090 0.000 0.989 234 V CB 2.334 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 3.814 125.023 121.223 -0.024 0.000 2.441 235 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 235 L C -0.956 175.823 176.870 -0.152 0.000 0.973 235 L CA 0.076 54.873 54.840 -0.071 0.000 0.842 235 L CB 1.164 43.188 42.059 -0.059 0.000 1.239 235 L HN 0.558 nan 8.230 nan 0.000 0.406 236 I N 6.037 126.514 120.570 -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 1.885 39.835 38.000 -0.084 0.000 1.308 236 I HN 0.764 nan 8.210 nan 0.000 0.466 237 M N 1.342 120.750 119.600 -0.321 0.000 2.429 237 M HA 0.274 4.754 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 0.856 33.203 32.600 -0.421 0.000 2.336 237 M HN 0.548 nan 8.290 nan 0.000 0.447 238 E N 1.935 122.066 120.200 -0.115 0.000 2.358 238 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 238 E C 1.772 178.355 176.600 -0.029 0.000 1.010 238 E CA 1.921 58.286 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 0.453 120.829 120.400 -0.039 0.000 1.980 239 K HA -0.024 4.296 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 2.017 58.309 56.287 0.007 0.000 0.974 239 K CB -0.742 31.762 32.500 0.006 0.000 0.734 239 K HN 0.476 nan 8.250 nan 0.000 0.447 240 M N 0.317 119.960 119.600 0.073 0.000 2.530 240 M HA 0.156 4.636 4.480 -0.000 0.000 0.231 240 M C 0.826 177.270 176.300 0.239 0.000 1.180 240 M CA 0.664 56.087 55.300 0.204 0.000 0.985 240 M CB -0.736 32.089 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 -0.710 174.920 175.510 0.201 0.000 1.058 241 N CA 1.282 54.386 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 -3.824 116.108 119.950 -0.030 0.000 2.704 242 F HA 0.762 5.289 4.527 0.000 0.000 0.312 242 F C -0.579 175.199 175.800 -0.037 0.000 1.108 242 F CA -0.653 57.337 58.000 -0.017 0.000 1.005 242 F CB 0.288 39.287 39.000 -0.002 0.000 1.277 242 F HN 0.562 nan 8.300 nan 0.000 0.445 243 K N 3.892 124.317 120.400 0.041 0.000 2.156 243 K HA 0.881 5.201 4.320 -0.000 0.000 0.254 243 K C -1.524 175.298 176.600 0.371 0.000 0.950 243 K CA -0.701 55.609 56.287 0.037 0.000 0.849 243 K CB 2.132 34.722 32.500 0.151 0.000 1.100 243 K HN 0.966 nan 8.250 nan 0.000 0.434 244 M N 2.144 121.899 119.600 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 -1.100 54.389 55.300 0.315 0.000 0.934 244 M CB 1.562 34.371 32.600 0.348 0.000 1.692 244 M HN 0.801 nan 8.290 nan 0.000 0.444 245 I N 2.194 122.676 120.570 -0.148 0.000 2.730 245 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 245 I C -1.212 174.606 176.117 -0.499 0.000 1.089 245 I CA -0.252 60.739 61.300 -0.516 0.000 1.041 245 I CB 2.203 39.502 38.000 -1.167 0.000 1.235 245 I HN 0.750 nan 8.210 nan 0.000 0.423 246 E N 7.670 127.514 120.200 -0.594 0.000 2.114 246 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 246 E C -1.842 174.360 176.600 -0.663 0.000 0.896 246 E CA -0.627 55.229 56.400 -0.906 0.000 0.750 246 E CB 1.111 30.262 29.700 -0.914 0.000 1.121 246 E HN 0.623 nan 8.360 nan 0.000 0.413 247 L N 6.808 127.626 121.223 -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 52.277 54.840 -0.666 0.000 0.848 247 L CB 1.061 42.563 42.059 -0.928 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 63.046 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 0.751 121.191 120.300 0.233 0.000 2.282 249 Y HA 0.162 4.712 4.550 -0.000 0.000 0.335 249 Y C 0.938 176.930 175.900 0.154 0.000 1.335 249 Y CA -0.589 57.648 58.100 0.229 0.000 1.529 249 Y CB 0.153 38.698 38.460 0.141 0.000 1.429 249 Y HN 0.097 nan 8.280 nan 0.000 0.563 250 V N 0.379 120.473 119.914 0.299 0.000 2.992 250 V HA -0.194 3.926 4.120 -0.000 0.000 0.294 250 V C 0.816 177.003 176.094 0.155 0.000 1.254 250 V CA -0.224 62.184 62.300 0.180 0.000 1.359 250 V CB -0.385 31.525 31.823 0.146 0.000 0.914 250 V HN 0.786 nan 8.190 nan 0.000 0.519 251 K N 1.930 122.390 120.400 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 0.090 0.000 0.991 251 K CA 1.499 57.834 56.287 0.079 0.000 0.751 251 K CB -2.036 30.510 32.500 0.076 0.000 1.215 251 K HN 0.968 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 1.115 177.481 176.300 0.109 0.000 1.176 252 R CA 1.693 57.861 56.100 0.113 0.000 0.794 252 R CB -1.366 28.977 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 1.261 177.821 176.600 -0.066 0.000 0.988 253 E CA 1.733 58.152 56.400 0.032 0.000 0.799 253 E CB -0.070 29.727 29.700 0.161 0.000 0.755 253 E HN 0.376 nan 8.360 nan 0.000 0.447 254 L N 0.738 121.991 121.223 0.050 0.000 2.346 254 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 254 L C -0.011 177.096 176.870 0.396 0.000 1.007 254 L CA -0.837 54.046 54.840 0.072 0.000 0.818 254 L CB 1.796 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 2.021 118.000 115.700 0.465 0.000 2.595 255 S HA 0.852 5.321 4.470 -0.000 0.000 0.281 255 S C -0.531 174.397 174.600 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 2.605 122.405 119.600 0.334 0.000 2.268 256 M HA 0.597 5.077 4.480 -0.000 0.000 0.344 256 M C -2.096 174.210 176.300 0.010 0.000 1.106 256 M CA -0.481 55.030 55.300 0.352 0.000 1.010 256 M CB 0.451 33.314 32.600 0.439 0.000 1.649 256 M HN 0.580 nan 8.290 nan 0.000 0.443 257 F N 5.332 125.090 119.950 -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 -0.233 0.000 1.114 257 F CA -0.716 57.031 58.000 -0.422 0.000 0.987 257 F CB 1.397 39.914 39.000 -0.804 0.000 1.130 257 F HN 0.394 nan 8.300 nan 0.000 0.458 258 I N 5.236 125.860 120.570 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 -0.772 60.684 61.300 0.259 0.000 1.161 258 I CB 1.036 39.133 38.000 0.162 0.000 1.300 258 I HN 0.256 nan 8.210 nan 0.000 0.463 259 L N 7.225 128.678 121.223 0.384 0.000 2.325 259 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 259 L C -0.229 176.884 176.870 0.405 0.000 1.089 259 L CA 0.330 55.404 54.840 0.390 0.000 0.836 259 L CB 0.629 42.803 42.059 0.192 0.000 1.184 259 L HN 0.494 nan 8.230 nan 0.000 0.444 260 L N 6.960 128.418 121.223 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 2.133 44.155 42.059 -0.061 0.000 1.236 260 L HN 0.380 nan 8.230 nan 0.000 0.415 261 P HA 0.029 nan 4.420 nan 0.000 0.271 261 P C -0.238 177.224 177.300 0.270 0.000 1.220 261 P CA -0.053 63.225 63.100 0.295 0.000 0.768 261 P CB 1.016 32.873 31.700 0.261 0.000 0.848 262 D N 1.340 121.836 120.400 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 1.799 55.839 54.000 0.066 0.000 0.879 262 D CB 0.287 41.103 40.800 0.027 0.000 0.918 262 D HN 0.530 nan 8.370 nan 0.000 0.449 270 G N 1.571 110.405 108.800 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 0.667 175.633 174.900 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 -0.069 121.237 121.223 0.139 0.000 2.249 271 L HA 0.289 4.629 4.340 -0.000 0.000 0.207 271 L C 3.150 180.130 176.870 0.183 0.000 1.090 271 L CA 1.593 56.550 54.840 0.195 0.000 0.802 271 L CB -0.623 41.570 42.059 0.222 0.000 0.947 271 L HN 0.435 nan 8.230 nan 0.000 0.453 272 E N 0.423 120.704 120.200 0.136 0.000 2.136 272 E HA -0.401 3.949 4.350 -0.000 0.000 0.208 272 E C 2.114 178.781 176.600 0.113 0.000 1.035 272 E CA 2.656 59.126 56.400 0.116 0.000 0.838 272 E CB -1.210 28.536 29.700 0.076 0.000 0.748 272 E HN 0.638 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 0.106 0.000 0.969 273 Q CA 2.916 58.775 55.803 0.095 0.000 0.838 273 Q CB -1.294 27.496 28.738 0.086 0.000 0.900 273 Q HN 1.436 nan 8.270 nan 0.000 0.436 274 L N 0.506 121.796 121.223 0.112 0.000 2.201 274 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 274 L C 2.235 179.145 176.870 0.065 0.000 1.105 274 L CA 2.434 57.317 54.840 0.071 0.000 0.775 274 L CB -1.117 40.964 42.059 0.036 0.000 0.913 274 L HN 0.729 nan 8.230 nan 0.000 0.440 275 E N -0.090 120.199 120.200 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 0.891 57.416 56.400 0.207 0.000 0.845 275 E CB -0.150 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 1.851 122.424 120.500 0.123 0.000 2.061 276 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 276 R C 1.886 178.237 176.300 0.086 0.000 1.140 276 R CA 1.402 57.559 56.100 0.094 0.000 0.940 276 R CB -1.216 nan 30.300 nan 0.000 0.839 276 R HN 0.068 nan 8.270 nan 0.000 0.429 277 E N 0.424 120.681 120.200 0.094 0.000 2.333 277 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 277 E C 0.400 177.046 176.600 0.076 0.000 1.007 277 E CA 0.045 56.507 56.400 0.104 0.000 0.845 277 E CB -0.719 29.077 29.700 0.160 0.000 0.766 277 E HN 0.412 nan 8.360 nan 0.000 0.507 278 L N 1.730 122.988 121.223 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 1.030 55.876 54.840 0.010 0.000 0.907 278 L CB 0.412 42.498 42.059 0.045 0.000 1.153 278 L HN -0.162 nan 8.230 nan 0.000 0.490 279 T N 3.503 117.992 114.554 -0.108 0.000 2.816 279 T HA 0.144 4.494 4.350 -0.000 0.000 0.299 279 T C -0.184 174.433 174.700 -0.137 0.000 1.230 279 T CA -0.229 61.811 62.100 -0.101 0.000 1.007 279 T CB 0.964 69.759 68.868 -0.121 0.000 1.289 279 T HN 0.445 nan 8.240 nan 0.000 0.508 280 Y N 1.146 121.323 120.300 -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 1.932 59.894 58.100 -0.229 0.000 1.257 280 Y CB -0.433 37.902 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 2.142 178.457 176.600 -0.475 0.000 0.993 281 E CA 1.817 58.053 56.400 -0.273 0.000 0.808 281 E CB -0.753 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 -0.633 119.521 120.500 -0.577 0.000 2.103 282 R HA -0.083 4.257 4.340 -0.000 0.000 0.242 282 R C 2.487 177.828 176.300 -1.598 0.000 1.142 282 R CA 1.419 56.843 56.100 -1.127 0.000 0.960 282 R CB -0.464 29.182 30.300 -1.091 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 -0.963 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 56.246 54.840 -0.541 0.000 0.745 283 L CB -0.784 41.041 42.059 -0.391 0.000 0.894 283 L HN 0.050 nan 8.230 nan 0.000 0.432 284 S N -0.739 114.575 115.700 -0.642 0.000 2.368 284 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 284 S C 2.174 176.634 174.600 -0.234 0.000 1.029 284 S CA 1.221 59.135 58.200 -0.477 0.000 0.988 284 S CB -0.328 62.505 63.200 -0.612 0.000 0.838 284 S HN 0.632 nan 8.310 nan 0.000 0.462 285 E N 0.695 120.727 120.200 -0.280 0.000 2.153 285 E HA -0.170 4.180 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 1.487 57.833 56.400 -0.090 0.000 0.811 285 E CB -0.854 28.776 29.700 -0.117 0.000 0.746 285 E HN 0.678 nan 8.360 nan 0.000 0.466 286 W N 0.272 121.599 121.300 0.044 0.000 2.474 286 W HA 0.330 4.990 4.660 -0.000 0.000 0.319 286 W C 2.962 179.558 176.519 0.129 0.000 1.165 286 W CA 0.698 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 0.419 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 54.592 52.037 0.317 0.000 0.642 287 A CB -0.896 18.114 19.000 0.018 0.000 0.816 287 A HN 0.292 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 -0.145 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 0.616 116.421 115.700 0.176 0.000 2.546 289 S HA 0.142 4.612 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 -0.027 58.270 58.200 0.162 0.000 1.069 289 S CB 0.935 64.267 63.200 0.219 0.000 0.846 289 S HN 0.275 nan 8.310 nan 0.000 0.495 290 K N 3.944 124.399 120.400 0.093 0.000 2.611 290 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 290 K C 1.157 177.791 176.600 0.057 0.000 1.026 290 K CA 0.976 57.304 56.287 0.069 0.000 1.063 290 K CB -0.524 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 -0.847 118.792 119.600 0.066 0.000 2.337 291 M HA 0.417 4.897 4.480 -0.000 0.000 0.256 291 M C 0.715 177.032 176.300 0.028 0.000 1.075 291 M CA 0.175 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 0.939 120.573 119.600 0.056 0.000 2.111 292 M HA 0.281 4.761 4.480 -0.000 0.000 0.351 292 M C -0.736 175.587 176.300 0.037 0.000 1.214 292 M CA 0.101 55.431 55.300 0.051 0.000 1.120 292 M CB 0.425 33.093 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 70.072 68.868 -0.002 0.000 1.118 293 T HN 0.626 nan 8.240 nan 0.000 0.497 294 E N 2.336 122.515 120.200 -0.035 0.000 2.653 294 E HA 0.135 4.485 4.350 -0.000 0.000 0.264 294 E C -0.418 176.143 176.600 -0.064 0.000 0.949 294 E CA 0.914 57.276 56.400 -0.064 0.000 0.953 294 E CB 0.359 30.011 29.700 -0.080 0.000 0.925 294 E HN 0.632 nan 8.360 nan 0.000 0.475 295 T N 2.176 116.682 114.554 -0.080 0.000 2.982 295 T HA 0.236 4.586 4.350 -0.000 0.000 0.321 295 T C -0.459 174.185 174.700 -0.094 0.000 1.229 295 T CA -0.817 61.243 62.100 -0.067 0.000 1.044 295 T CB 1.363 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 3.648 124.814 121.223 -0.095 0.000 2.455 296 L HA 0.613 4.953 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 0.480 55.250 54.840 -0.117 0.000 0.869 296 L CB 0.228 42.224 42.059 -0.105 0.000 1.130 296 L HN 0.531 nan 8.230 nan 0.000 0.474 297 V N 3.748 123.622 119.914 -0.067 0.000 2.888 297 V HA 0.296 4.416 4.120 -0.000 0.000 0.309 297 V C -1.082 175.010 176.094 -0.003 0.000 1.114 297 V CA -0.847 61.453 62.300 0.000 0.000 0.940 297 V CB 2.073 33.930 31.823 0.057 0.000 1.021 297 V HN 0.604 nan 8.190 nan 0.000 0.426 298 D N 3.057 123.486 120.400 0.048 0.000 2.441 298 D HA 0.450 5.090 4.640 -0.000 0.000 0.221 298 D C -0.547 175.811 176.300 0.097 0.000 1.156 298 D CA -0.059 54.004 54.000 0.104 0.000 0.896 298 D CB 1.018 41.934 40.800 0.193 0.000 1.028 298 D HN 0.324 nan 8.370 nan 0.000 0.509 299 L N 3.739 124.931 121.223 -0.052 0.000 2.265 299 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 299 L C -0.843 176.022 176.870 -0.009 0.000 1.058 299 L CA -0.349 54.479 54.840 -0.020 0.000 0.809 299 L CB 0.540 42.533 42.059 -0.111 0.000 1.179 299 L HN 0.410 nan 8.230 nan 0.000 0.429 300 H N 5.168 124.372 119.070 0.224 0.000 2.685 300 H HA 0.530 5.085 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 55.718 56.048 0.179 0.000 1.237 300 H CB 1.344 31.177 29.762 0.119 0.000 1.409 300 H HN 0.460 nan 8.280 nan 0.000 0.488 301 L N 6.397 127.649 121.223 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 -2.330 52.447 54.840 -0.104 0.000 0.836 301 L CB 1.207 43.132 42.059 -0.224 0.000 1.221 301 L HN 0.364 nan 8.230 nan 0.000 0.418 302 P HA -0.084 nan 4.420 nan 0.000 0.258 302 P C -0.834 176.442 177.300 -0.039 0.000 1.187 302 P CA -0.026 63.063 63.100 -0.019 0.000 0.767 302 P CB 0.285 31.966 31.700 -0.032 0.000 0.770 303 K N 5.386 125.730 120.400 -0.094 0.000 2.250 303 K HA 0.058 4.378 4.320 -0.000 0.000 0.277 303 K C -0.097 176.449 176.600 -0.090 0.000 1.091 303 K CA -0.214 55.986 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 -0.652 174.974 175.800 -0.289 0.000 1.080 304 F CA -1.189 56.577 58.000 -0.391 0.000 1.026 304 F CB 1.641 40.145 39.000 -0.827 0.000 1.347 304 F HN 0.166 nan 8.300 nan 0.000 0.501 305 S N 0.971 116.763 115.700 0.153 0.000 2.584 305 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 305 S C -1.692 173.003 174.600 0.158 0.000 1.162 305 S CA -0.639 57.574 58.200 0.022 0.000 0.951 305 S CB 0.620 63.796 63.200 -0.040 0.000 1.108 305 S HN 0.753 nan 8.310 nan 0.000 0.464 306 L N 2.792 124.069 121.223 0.091 0.000 2.401 306 L HA 0.926 5.265 4.340 -0.000 0.000 0.266 306 L C 0.002 176.985 176.870 0.188 0.000 0.991 306 L CA -0.570 54.333 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 1.611 122.008 120.200 0.327 0.000 2.308 307 E HA 0.609 4.958 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 0.480 0.000 0.754 307 E CB 2.341 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 0.466 121.175 120.400 0.515 0.000 2.753 308 D HA 0.570 5.210 4.640 -0.000 0.000 0.224 308 D C -0.508 175.993 176.300 0.335 0.000 1.213 308 D CA -0.690 53.550 54.000 0.401 0.000 0.833 308 D CB 2.144 43.216 40.800 0.453 0.000 1.607 308 D HN 0.465 nan 8.370 nan 0.000 0.463 309 R N 1.643 122.295 120.500 0.254 0.000 2.621 309 R HA 0.725 5.065 4.340 -0.000 0.000 0.292 309 R C -1.212 175.195 176.300 0.178 0.000 0.969 309 R CA -0.693 55.535 56.100 0.215 0.000 0.887 309 R CB 1.338 31.737 30.300 0.165 0.000 1.180 309 R HN 0.535 nan 8.270 nan 0.000 0.450 310 I N 3.066 123.741 120.570 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 60.498 61.300 0.097 0.000 1.056 310 I CB 2.153 40.175 38.000 0.038 0.000 1.229 310 I HN 0.598 nan 8.210 nan 0.000 0.429 311 D N 7.432 127.856 120.400 0.040 0.000 2.441 311 D HA 0.217 4.857 4.640 -0.000 0.000 0.221 311 D C 0.901 177.199 176.300 -0.004 0.000 1.156 311 D CA -0.179 53.837 54.000 0.028 0.000 0.896 311 D CB 1.092 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 3.283 124.510 121.223 0.008 0.000 2.549 312 L HA -0.076 4.264 4.340 -0.000 0.000 0.229 312 L C 2.515 179.361 176.870 -0.040 0.000 1.158 312 L CA 0.207 55.036 54.840 -0.018 0.000 0.842 312 L CB -0.281 41.785 42.059 0.012 0.000 0.952 312 L HN 0.370 nan 8.230 nan 0.000 0.452 313 R N 0.931 121.397 120.500 -0.056 0.000 2.143 313 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 313 R C 1.840 177.917 176.300 -0.372 0.000 1.126 313 R CA 2.501 58.455 56.100 -0.243 0.000 0.927 313 R CB -0.239 29.932 30.300 -0.214 0.000 0.860 313 R HN 0.364 nan 8.270 nan 0.000 0.433 314 D N -0.660 119.594 120.400 -0.244 0.000 2.123 314 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 314 D C 1.850 178.042 176.300 -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 1.763 116.230 114.554 -0.144 0.000 2.652 315 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 315 T C 2.350 176.991 174.700 -0.097 0.000 1.039 315 T CA 0.751 62.778 62.100 -0.122 0.000 1.153 315 T CB -0.438 68.353 68.868 -0.129 0.000 0.863 315 T HN 0.102 nan 8.240 nan 0.000 0.428 316 L N 0.148 121.332 121.223 -0.064 0.000 2.093 316 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 316 L C 2.933 179.804 176.870 0.001 0.000 1.085 316 L CA 1.179 56.033 54.840 0.023 0.000 0.755 316 L CB -0.454 41.707 42.059 0.171 0.000 0.904 316 L HN 0.127 nan 8.230 nan 0.000 0.435 317 R N 0.008 120.416 120.500 -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 1.635 57.638 56.100 -0.162 0.000 0.951 317 R CB -0.344 29.759 30.300 -0.328 0.000 0.851 317 R HN 0.421 nan 8.270 nan 0.000 0.434 318 N N 0.197 118.838 118.700 -0.097 0.000 2.309 318 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 318 N C 1.565 177.041 175.510 -0.056 0.000 1.018 318 N CA 1.147 54.152 53.050 -0.076 0.000 0.876 318 N CB 0.004 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 -1.027 118.546 119.600 -0.046 0.000 2.558 319 M HA 0.079 4.559 4.480 -0.000 0.000 0.255 319 M C 0.843 177.124 176.300 -0.032 0.000 1.113 319 M CA 0.546 55.825 55.300 -0.035 0.000 1.097 319 M CB 0.497 33.090 32.600 -0.011 0.000 1.426 319 M HN 0.275 nan 8.290 nan 0.000 0.488 320 G N 0.554 109.342 108.800 -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 -0.008 174.898 174.900 0.011 0.000 1.006 320 G CA -0.561 44.527 45.100 -0.020 0.000 0.704 320 G HN 0.367 nan 8.290 nan 0.000 0.487 321 M N 2.976 122.612 119.600 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 0.903 33.622 32.600 0.197 0.000 1.474 321 M HN 0.307 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 0.498 62.756 62.100 0.263 0.000 1.050 322 T CB -0.099 68.827 68.868 0.097 0.000 1.136 322 T HN 0.501 nan 8.240 nan 0.000 0.465 323 T N 2.797 117.452 114.554 0.168 0.000 2.881 323 T HA 0.129 4.479 4.350 -0.000 0.000 0.270 323 T C 2.198 176.940 174.700 0.069 0.000 1.068 323 T CA 1.196 63.361 62.100 0.107 0.000 1.131 323 T CB -0.674 68.234 68.868 0.066 0.000 0.871 323 T HN 0.584 nan 8.240 nan 0.000 0.479 324 A N 0.260 123.080 122.820 0.001 0.000 2.216 324 A HA 0.151 4.470 4.320 -0.000 0.000 0.214 324 A C 1.404 178.670 177.584 -0.531 0.000 1.160 324 A CA 0.743 52.663 52.037 -0.195 0.000 0.725 324 A CB -0.788 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 -0.508 119.407 119.950 -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 -0.248 38.715 39.000 -0.062 0.000 1.072 325 F HN 0.108 nan 8.300 nan 0.000 0.589 326 T N -1.477 113.136 114.554 0.098 0.000 2.868 326 T HA 0.104 4.454 4.350 -0.000 0.000 0.292 326 T C 1.554 176.243 174.700 -0.018 0.000 1.028 326 T CA 0.171 62.296 62.100 0.041 0.000 1.059 326 T CB 1.313 70.204 68.868 0.038 0.000 0.991 326 T HN 0.274 nan 8.240 nan 0.000 0.531 327 T N -0.178 114.366 114.554 -0.016 0.000 3.025 327 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 327 T C 0.801 175.478 174.700 -0.038 0.000 1.126 327 T CA 0.484 62.564 62.100 -0.034 0.000 1.105 327 T CB -0.508 68.355 68.868 -0.009 0.000 0.884 327 T HN 0.700 nan 8.240 nan 0.000 0.522 328 N N 2.350 121.038 118.700 -0.021 0.000 2.920 328 N HA 0.479 5.219 4.740 -0.000 0.000 0.310 328 N C -0.434 175.073 175.510 -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 0.237 123.039 122.820 -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 51.536 52.037 0.018 0.000 0.821 329 A CB 0.835 19.728 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 -0.390 175.971 176.300 0.101 0.000 1.249 330 D CA 0.137 54.191 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 0.485 120.350 119.950 -0.142 0.000 2.703 331 F HA 0.053 4.579 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 57.950 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 0.489 120.992 120.500 0.005 0.000 2.377 332 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 332 R C 2.304 178.573 176.300 -0.051 0.000 1.075 332 R CA 0.995 57.080 56.100 -0.024 0.000 1.035 332 R CB -1.933 28.355 30.300 -0.020 0.000 0.857 332 R HN 0.443 nan 8.270 nan 0.000 0.475 333 G N 0.569 109.312 108.800 -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 1.609 176.483 174.900 -0.044 0.000 1.135 333 G CA 1.207 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 -0.917 118.588 119.600 -0.157 0.000 2.470 334 M HA 0.342 4.822 4.480 -0.000 0.000 0.262 334 M C 0.733 176.950 176.300 -0.138 0.000 1.211 334 M CA 0.451 55.597 55.300 -0.257 0.000 1.125 334 M CB 0.772 32.885 32.600 -0.813 0.000 1.480 334 M HN 0.020 nan 8.290 nan 0.000 0.541 335 T N -0.749 113.745 114.554 -0.099 0.000 2.773 335 T HA 0.719 5.068 4.350 -0.000 0.000 0.278 335 T C -1.205 173.480 174.700 -0.026 0.000 1.011 335 T CA -0.561 61.505 62.100 -0.057 0.000 1.014 335 T CB 1.903 70.714 68.868 -0.096 0.000 1.293 335 T HN 0.378 nan 8.240 nan 0.000 0.554 341 A N 4.480 127.009 122.820 -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 50.978 52.037 -0.610 0.000 0.684 341 A CB 1.421 20.230 19.000 -0.320 0.000 1.282 341 A HN 0.625 nan 8.150 nan 0.000 0.412 342 I N 1.949 122.117 120.570 -0.670 0.000 2.533 342 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 342 I C 1.348 177.402 176.117 -0.105 0.000 1.109 342 I CA 0.366 61.429 61.300 -0.395 0.000 1.412 342 I CB 1.244 38.972 38.000 -0.454 0.000 1.396 342 I HN 0.755 nan 8.210 nan 0.000 0.543 343 S N 3.035 118.718 115.700 -0.029 0.000 2.492 343 S HA 0.129 4.599 4.470 -0.000 0.000 0.218 343 S C 0.607 175.254 174.600 0.079 0.000 1.016 343 S CA -0.149 58.074 58.200 0.037 0.000 0.916 343 S CB 0.369 63.561 63.200 -0.014 0.000 0.791 343 S HN 0.533 nan 8.310 nan 0.000 0.513 344 K N -0.222 120.226 120.400 0.080 0.000 2.571 344 K HA 0.728 5.048 4.320 -0.000 0.000 0.289 344 K C -2.185 174.476 176.600 0.101 0.000 1.028 344 K CA -0.576 55.763 56.287 0.086 0.000 0.895 344 K CB 2.035 34.553 32.500 0.030 0.000 1.534 344 K HN 0.132 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 -0.634 61.719 62.300 0.089 0.000 0.923 345 V CB 1.277 33.170 31.823 0.117 0.000 1.053 345 V HN 0.695 nan 8.190 nan 0.000 0.471 346 I N 5.166 125.783 120.570 0.080 0.000 2.312 346 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 346 I C 0.093 176.280 176.117 0.116 0.000 1.008 346 I CA -0.047 61.309 61.300 0.093 0.000 1.226 346 I CB 0.909 38.957 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 0.618 5.174 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 -0.682 55.378 56.048 0.020 0.000 1.212 347 H CB 1.989 31.747 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 -1.661 174.210 176.000 -0.215 0.000 0.828 348 Q CA -0.466 55.265 55.803 -0.120 0.000 0.907 348 Q CB 1.034 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 1.877 117.601 115.700 0.041 0.000 2.726 349 S HA 0.970 5.440 4.470 -0.000 0.000 0.308 349 S C -0.611 174.237 174.600 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 -2.347 118.038 119.950 0.726 0.000 2.741 350 F HA 0.890 5.417 4.527 -0.000 0.000 0.313 350 F C -1.307 174.865 175.800 0.619 0.000 1.153 350 F CA -1.438 56.977 58.000 0.691 0.000 0.931 350 F CB 0.934 40.160 39.000 0.376 0.000 1.335 350 F HN 0.715 nan 8.300 nan 0.000 0.460 351 V N 0.211 120.501 119.914 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 -0.202 62.254 62.300 0.261 0.000 1.015 351 V CB 2.036 33.860 31.823 0.001 0.000 1.086 351 V HN 1.903 nan 8.190 nan 0.000 0.437 352 A N 4.943 127.663 122.820 -0.167 0.000 3.007 352 A HA 0.647 4.967 4.320 -0.000 0.000 0.314 352 A C -0.780 176.548 177.584 -0.426 0.000 1.153 352 A CA -0.284 51.578 52.037 -0.292 0.000 0.780 352 A CB 0.838 19.729 19.000 -0.181 0.000 1.258 352 A HN 1.129 nan 8.150 nan 0.000 0.460 353 V N 3.125 122.592 119.914 -0.745 0.000 2.617 353 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 353 V C 0.316 176.165 176.094 -0.409 0.000 1.040 353 V CA 1.145 63.047 62.300 -0.662 0.000 1.149 353 V CB 0.338 31.549 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 0.120 176.434 176.300 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 0.058 4.408 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 -0.055 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 -1.937 118.602 120.400 0.233 0.000 2.517 356 K HA 0.416 4.736 4.320 -0.000 0.000 0.210 356 K C 0.848 177.258 176.600 -0.317 0.000 1.166 356 K CA 0.229 56.586 56.287 0.117 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 1.037 109.322 108.800 -0.859 0.000 3.405 357 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 357 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 357 G C 0.170 174.637 174.900 -0.722 0.000 1.852 357 G CA 0.342 44.481 45.100 -1.601 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 0.283 174.833 174.700 -0.249 0.000 1.313 358 T CA 1.034 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 2.299 nan 8.240 nan 0.000 0.502 359 E N -0.522 119.584 120.200 -0.157 0.000 0.993 359 E HA 0.231 4.581 4.350 -0.000 0.000 0.180 359 E C 0.410 176.949 176.600 -0.103 0.000 0.713 359 E CA 0.894 57.240 56.400 -0.090 0.000 0.414 359 E CB -1.964 27.749 29.700 0.022 0.000 1.047 359 E HN 1.489 nan 8.360 nan 0.000 0.238 360 A N 0.330 123.083 122.820 -0.113 0.000 2.312 360 A HA 0.848 5.168 4.320 -0.000 0.000 0.326 360 A C 0.667 178.225 177.584 -0.042 0.000 1.172 360 A CA 0.052 52.032 52.037 -0.095 0.000 0.821 360 A CB 1.445 20.376 19.000 -0.115 0.000 1.166 360 A HN 1.822 nan 8.150 nan 0.000 0.493 361 A N 1.693 124.499 122.820 -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 0.447 52.480 52.037 -0.007 0.000 0.893 361 A CB -0.738 18.264 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 0.288 177.874 177.584 0.003 0.000 1.119 362 A CA -0.179 51.857 52.037 -0.001 0.000 0.880 362 A CB 1.153 20.154 19.000 0.002 0.000 1.294 362 A HN 2.523 nan 8.150 nan 0.000 0.493 363 A N 0.001 122.825 122.820 0.008 0.000 1.610 363 A HA 0.418 4.738 4.320 -0.000 0.000 0.236 363 A C -0.071 177.519 177.584 0.009 0.000 1.723 363 A CA 0.404 52.445 52.037 0.007 0.000 1.769 363 A CB -1.034 17.969 19.000 0.004 0.000 0.649 363 A HN 1.962 nan 8.150 nan 0.000 0.829 364 T N 0.048 114.610 114.554 0.013 0.000 3.406 364 T HA 0.477 4.827 4.350 -0.000 0.000 0.244 364 T C 1.655 176.359 174.700 0.008 0.000 0.949 364 T CA 1.286 63.394 62.100 0.014 0.000 0.926 364 T CB -0.728 68.153 68.868 0.023 0.000 1.089 364 T HN 2.005 nan 8.240 nan 0.000 0.604 365 A N 1.436 124.259 122.820 0.006 0.000 1.855 365 A HA -0.189 4.131 4.320 -0.000 0.000 0.290 365 A C 1.180 178.765 177.584 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 1.423 121.336 119.914 -0.002 0.000 2.353 366 V HA 0.341 4.461 4.120 -0.000 0.000 0.264 366 V C -0.248 175.842 176.094 -0.008 0.000 1.049 366 V CA -0.093 62.204 62.300 -0.005 0.000 0.896 366 V CB 0.830 32.648 31.823 -0.008 0.000 1.025 366 V HN 0.410 nan 8.190 nan 0.000 0.475 367 I N 6.843 127.408 120.570 -0.007 0.000 2.330 367 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 367 I C -0.140 175.967 176.117 -0.016 0.000 1.001 367 I CA -0.192 61.101 61.300 -0.012 0.000 1.193 367 I CB 1.646 39.643 38.000 -0.005 0.000 1.345 367 I HN 0.484 nan 8.210 nan 0.000 0.461 368 I N 5.915 126.470 120.570 -0.025 0.000 2.641 368 I HA 0.090 4.260 4.170 -0.000 0.000 0.275 368 I C 0.183 176.277 176.117 -0.037 0.000 1.129 368 I CA -0.226 61.059 61.300 -0.026 0.000 1.094 368 I CB 1.368 39.353 38.000 -0.024 0.000 1.232 368 I HN 0.507 nan 8.210 nan 0.000 0.503 369 S N 2.680 118.357 115.700 -0.038 0.000 2.586 369 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 369 S C -0.141 174.433 174.600 -0.044 0.000 1.281 369 S CA -0.529 57.641 58.200 -0.051 0.000 1.035 369 S CB 1.291 64.458 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 0.531 5.058 4.527 -0.000 0.000 0.344 370 F C 0.626 176.398 175.800 -0.046 0.000 1.180 370 F CA -1.398 56.575 58.000 -0.044 0.000 1.209 370 F CB -0.674 38.299 39.000 -0.045 0.000 1.440 370 F HN 0.797 nan 8.300 nan 0.000 0.526 371 T N 2.555 117.087 114.554 -0.036 0.000 2.765 371 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 371 T C 0.558 175.243 174.700 -0.026 0.000 0.946 371 T CA 1.090 63.171 62.100 -0.031 0.000 1.185 371 T CB 0.262 69.122 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 -0.075 174.611 174.700 -0.022 0.000 1.025 372 T CA -0.649 61.435 62.100 -0.027 0.000 1.020 372 T CB 1.530 70.379 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 57.595 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 1.230 nan 8.310 nan 0.000 0.483 378 V N 2.361 121.802 119.914 -0.789 0.000 2.667 378 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 378 V C -1.198 174.648 176.094 -0.413 0.000 1.048 378 V CA -0.919 61.105 62.300 -0.460 0.000 0.928 378 V CB 1.464 33.155 31.823 -0.221 0.000 1.004 378 V HN 0.735 nan 8.190 nan 0.000 0.444 379 L N 4.589 125.726 121.223 -0.145 0.000 2.264 379 L HA 0.483 4.822 4.340 -0.000 0.000 0.287 379 L C 0.367 177.271 176.870 0.056 0.000 1.039 379 L CA -0.060 54.769 54.840 -0.019 0.000 0.829 379 L CB 1.040 43.127 42.059 0.047 0.000 1.211 379 L HN 0.872 nan 8.230 nan 0.000 0.427 380 K N 5.338 125.769 120.400 0.052 0.000 2.363 380 K HA 0.125 4.445 4.320 -0.000 0.000 0.289 380 K C -0.686 176.000 176.600 0.143 0.000 1.063 380 K CA 0.126 56.479 56.287 0.109 0.000 0.967 380 K CB -0.513 32.035 32.500 0.079 0.000 0.987 380 K HN 0.507 nan 8.250 nan 0.000 0.473 381 F N 3.573 123.555 119.950 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 -0.485 57.526 58.000 0.020 0.000 1.209 381 F CB 0.274 39.251 39.000 -0.038 0.000 1.460 381 F HN 0.656 nan 8.300 nan 0.000 0.537 382 K N 2.195 122.623 120.400 0.046 0.000 2.297 382 K HA 0.595 4.915 4.320 -0.000 0.000 0.286 382 K C -0.528 175.998 176.600 -0.123 0.000 1.053 382 K CA -0.344 55.990 56.287 0.079 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 4.117 123.992 119.914 -0.065 0.000 2.192 383 V HA 0.134 4.254 4.120 -0.000 0.000 0.264 383 V C -0.099 175.948 176.094 -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 31.837 31.823 -0.317 0.000 1.201 383 V HN 1.004 nan 8.190 nan 0.000 0.468 384 D N 1.062 121.371 120.400 -0.152 0.000 2.501 384 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 384 D C 0.395 176.364 176.300 -0.552 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 -0.463 0.000 3.008 385 H HA 0.471 5.027 4.556 -0.000 0.000 0.354 385 H C -3.202 172.196 175.328 0.116 0.000 1.252 385 H CA -2.078 53.579 56.048 -0.652 0.000 1.117 385 H CB 0.077 29.651 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 1.108 64.486 63.100 0.463 0.000 0.757 386 P CB -0.165 31.682 31.700 0.246 0.000 0.754 387 F N 0.576 120.684 119.950 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 1.168 40.286 39.000 0.198 0.000 1.374 387 F HN 0.212 nan 8.300 nan 0.000 0.477 388 H N 0.634 119.877 119.070 0.288 0.000 2.529 388 H HA 0.645 5.201 4.556 -0.000 0.000 0.348 388 H C -1.628 173.823 175.328 0.204 0.000 1.152 388 H CA -0.313 55.744 56.048 0.016 0.000 1.202 388 H CB 2.291 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 2.232 122.164 119.950 -0.029 0.000 2.622 389 F HA 0.454 4.981 4.527 -0.000 0.000 0.318 389 F C -2.209 173.586 175.800 -0.009 0.000 1.135 389 F CA -1.323 56.727 58.000 0.085 0.000 1.015 389 F CB 0.596 39.816 39.000 0.367 0.000 1.275 389 F HN 0.299 nan 8.300 nan 0.000 0.457 390 F N 2.419 122.416 119.950 0.077 0.000 2.629 390 F HA 0.909 5.436 4.527 -0.000 0.000 0.316 390 F C -1.849 174.160 175.800 0.348 0.000 1.081 390 F CA -2.167 55.859 58.000 0.043 0.000 0.954 390 F CB 1.569 40.514 39.000 -0.092 0.000 1.337 390 F HN 0.492 nan 8.300 nan 0.000 0.474 391 I N 2.425 123.372 120.570 0.629 0.000 2.465 391 I HA 0.559 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 -0.779 60.804 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 -0.725 175.677 176.300 0.170 0.000 0.981 392 R CA -0.695 55.575 56.100 0.283 0.000 0.917 392 R CB 1.678 32.176 30.300 0.330 0.000 1.202 392 R HN 0.640 nan 8.270 nan 0.000 0.469 393 H N 4.993 124.049 119.070 -0.024 0.000 2.820 393 H HA 0.084 4.640 4.556 -0.000 0.000 0.248 393 H C 0.064 175.448 175.328 0.094 0.000 1.714 393 H CA 0.008 56.024 56.048 -0.053 0.000 1.334 393 H CB 0.239 29.892 29.762 -0.181 0.000 1.693 393 H HN 0.613 nan 8.280 nan 0.000 0.548 394 N N 2.678 121.433 118.700 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 0.134 0.000 0.989 394 N CA 1.730 54.865 53.050 0.142 0.000 0.907 394 N CB 0.023 38.608 38.487 0.163 0.000 1.048 394 N HN 0.477 nan 8.380 nan 0.000 0.494 395 K N 1.286 121.730 120.400 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 2.235 58.627 56.287 0.175 0.000 0.929 395 K CB -0.418 32.225 32.500 0.239 0.000 0.714 395 K HN 0.299 nan 8.250 nan 0.000 0.443 396 S N -1.113 114.833 115.700 0.410 0.000 2.540 396 S HA 0.234 4.704 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 -0.085 58.267 58.200 0.253 0.000 0.918 396 S CB 0.005 63.321 63.200 0.194 0.000 0.806 396 S HN 0.380 nan 8.310 nan 0.000 0.496 397 K N 0.350 120.873 120.400 0.205 0.000 3.426 397 K HA -0.128 4.192 4.320 -0.000 0.000 0.315 397 K C -0.673 176.019 176.600 0.154 0.000 1.293 397 K CA 1.143 57.522 56.287 0.152 0.000 0.955 397 K CB -2.597 29.977 32.500 0.123 0.000 1.238 397 K HN 0.519 nan 8.250 nan 0.000 0.441 398 T N 1.919 116.569 114.554 0.160 0.000 2.817 398 T HA 0.231 4.581 4.350 -0.000 0.000 0.295 398 T C 0.781 175.534 174.700 0.089 0.000 0.958 398 T CA 0.001 62.172 62.100 0.119 0.000 1.157 398 T CB 0.407 69.343 68.868 0.114 0.000 0.898 398 T HN 0.105 nan 8.240 nan 0.000 0.536 399 I N 4.821 125.440 120.570 0.083 0.000 2.396 399 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 399 I C 1.169 177.358 176.117 0.120 0.000 1.056 399 I CA -0.126 61.216 61.300 0.070 0.000 1.365 399 I CB 0.822 38.808 38.000 -0.023 0.000 1.407 399 I HN 0.632 nan 8.210 nan 0.000 0.509 400 L N 6.031 127.333 121.223 0.132 0.000 2.316 400 L HA 0.228 4.568 4.340 -0.000 0.000 0.207 400 L C -0.138 176.754 176.870 0.037 0.000 1.070 400 L CA 0.711 55.627 54.840 0.126 0.000 0.820 400 L CB 0.049 42.146 42.059 0.064 0.000 0.992 400 L HN 0.368 nan 8.230 nan 0.000 0.466 401 F N -1.353 118.576 119.950 -0.035 0.000 2.588 401 F HA 0.534 5.061 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 -1.213 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 0.347 120.105 119.950 -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 2.048 40.656 39.000 -0.653 0.000 1.279 402 F HN 0.657 nan 8.300 nan 0.000 0.441 403 G N 3.595 111.803 108.800 -0.986 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 -0.653 0.000 0.784 403 G HN 0.799 nan 8.290 nan 0.000 0.482 404 R N -0.781 119.522 120.500 -0.328 0.000 2.575 404 R HA 0.674 5.014 4.340 -0.000 0.000 0.293 404 R C -2.095 174.091 176.300 -0.190 0.000 0.983 404 R CA -0.768 55.106 56.100 -0.377 0.000 0.887 404 R CB 1.652 31.845 30.300 -0.180 0.000 1.184 404 R HN 0.449 nan 8.270 nan 0.000 0.445 405 F N 5.395 124.988 119.950 -0.596 0.000 2.482 405 F HA 0.456 4.982 4.527 -0.000 0.000 0.331 405 F C 0.034 175.613 175.800 -0.369 0.000 1.115 405 F CA -0.501 57.109 58.000 -0.649 0.000 0.955 405 F CB 1.456 39.650 39.000 -1.343 0.000 1.136 405 F HN 0.792 nan 8.300 nan 0.000 0.452 406 C N 1.160 119.949 119.300 -0.851 0.000 4.210 406 C HA 0.427 4.887 4.460 -0.000 0.000 0.334 406 C C -1.036 173.726 174.990 -0.380 0.000 2.231 406 C CA -0.988 57.834 59.018 -0.327 0.000 1.540 406 C CB -1.227 26.461 27.740 -0.086 0.000 2.780 406 C HN 0.728 nan 8.230 nan 0.000 0.536 407 C N 1.904 120.721 119.300 -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 -0.461 0.000 1.082 407 C CA -0.313 58.437 59.018 -0.447 0.000 1.339 407 C CB 1.301 28.901 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 1.421 121.310 119.914 -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 63.251 62.300 -0.009 0.000 1.180 409 V CB -0.731 31.080 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