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 1gp6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VAVERVESLA KSGIISIPKE YIRPKEELES INDVFLEEKK EDGPQVPTID DATA SEQUENCE LKNIESDDEK IRENCIEELK KASLDWGVMH LINHGIPADL MERVKKAGEE DATA SEQUENCE FFSLSVEEKE KYANDQATGK IQGYGSKLAN NASGQLEWED YFFHLAYPEE DATA SEQUENCE KRDLSIWPKT PSDYIEATSE YAKCLRLLAT KVFKALSVGL GLEPDRLEKE DATA SEQUENCE VGGLEELLLQ MKINYYPKCP QPELALGVEA HTDVSALTFI LHNMVPGLQL DATA SEQUENCE FYEGKWVTAK CVPDSIVMHI GDTLEILSNG KYKSILHRGL VNKEKVRISW DATA SEQUENCE AVFCEPPKDK IVLKPLPEMV SVESPAKFPP RTFAQHIEHK LFGKEQEEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.087 176.094 -0.012 0.000 1.182 2 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 A N 1.589 124.401 122.820 -0.014 0.000 2.303 3 A HA 0.890 5.208 4.320 -0.004 0.000 0.317 3 A C -0.368 177.204 177.584 -0.019 0.000 1.149 3 A CA -0.712 51.318 52.037 -0.012 0.000 0.822 3 A CB 1.601 20.597 19.000 -0.007 0.000 1.131 3 A HN 1.781 nan 8.150 nan 0.000 0.493 4 V N 3.094 122.997 119.914 -0.019 0.000 2.313 4 V HA 0.279 4.397 4.120 -0.004 0.000 0.278 4 V C -0.239 175.837 176.094 -0.030 0.000 1.017 4 V CA -0.326 61.955 62.300 -0.031 0.000 0.823 4 V CB 0.966 32.775 31.823 -0.023 0.000 1.010 4 V HN 0.884 nan 8.190 nan 0.000 0.443 5 E N 4.985 125.161 120.200 -0.040 0.000 2.133 5 E HA 0.463 4.811 4.350 -0.004 0.000 0.274 5 E C -0.648 175.914 176.600 -0.064 0.000 0.930 5 E CA -0.759 55.622 56.400 -0.032 0.000 0.770 5 E CB 1.623 31.320 29.700 -0.003 0.000 1.104 5 E HN 0.424 nan 8.360 nan 0.000 0.403 6 R N 2.177 122.637 120.500 -0.066 0.000 2.474 6 R HA 0.253 4.591 4.340 -0.004 0.000 0.295 6 R C 1.149 177.369 176.300 -0.134 0.000 0.980 6 R CA -0.564 55.476 56.100 -0.100 0.000 0.934 6 R CB 1.123 31.411 30.300 -0.019 0.000 1.101 6 R HN 0.268 nan 8.270 nan 0.000 0.469 7 V N 1.730 121.515 119.914 -0.215 0.000 2.515 7 V HA -0.199 3.918 4.120 -0.004 0.000 0.250 7 V C 2.333 178.203 176.094 -0.373 0.000 1.058 7 V CA 1.856 63.872 62.300 -0.474 0.000 1.064 7 V CB -0.450 30.962 31.823 -0.685 0.000 0.675 7 V HN 0.777 nan 8.190 nan 0.000 0.461 8 E N 0.344 120.479 120.200 -0.108 0.000 2.110 8 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 8 E C 2.288 178.888 176.600 -0.000 0.000 0.988 8 E CA 1.571 57.993 56.400 0.037 0.000 0.804 8 E CB -0.045 29.757 29.700 0.170 0.000 0.745 8 E HN 0.604 nan 8.360 nan 0.000 0.458 9 S N 0.768 116.455 115.700 -0.022 0.000 2.356 9 S HA -0.158 4.309 4.470 -0.004 0.000 0.223 9 S C 1.849 176.430 174.600 -0.031 0.000 1.032 9 S CA 0.981 59.174 58.200 -0.013 0.000 1.005 9 S CB -0.329 62.865 63.200 -0.009 0.000 0.867 9 S HN 0.255 nan 8.310 nan 0.000 0.449 10 L N 1.902 123.068 121.223 -0.095 0.000 2.046 10 L HA -0.021 4.317 4.340 -0.004 0.000 0.208 10 L C 2.344 179.200 176.870 -0.024 0.000 1.077 10 L CA 1.796 56.579 54.840 -0.095 0.000 0.747 10 L CB -0.912 41.006 42.059 -0.235 0.000 0.896 10 L HN 0.272 nan 8.230 nan 0.000 0.432 11 A N -1.112 121.682 122.820 -0.043 0.000 2.019 11 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 11 A C 2.163 179.821 177.584 0.124 0.000 1.164 11 A CA 1.724 53.854 52.037 0.154 0.000 0.644 11 A CB -0.398 18.715 19.000 0.188 0.000 0.805 11 A HN 0.526 nan 8.150 nan 0.000 0.449 12 K N 0.027 120.470 120.400 0.072 0.000 2.358 12 K HA 0.047 4.364 4.320 -0.004 0.000 0.197 12 K C 1.615 178.244 176.600 0.048 0.000 1.025 12 K CA 0.646 56.971 56.287 0.064 0.000 1.104 12 K CB 0.281 32.814 32.500 0.055 0.000 0.855 12 K HN 0.552 nan 8.250 nan 0.000 0.531 13 S N 0.020 115.747 115.700 0.044 0.000 2.555 13 S HA 0.018 4.486 4.470 -0.004 0.000 0.230 13 S C 1.457 176.081 174.600 0.039 0.000 0.978 13 S CA 0.635 58.857 58.200 0.036 0.000 0.934 13 S CB -0.119 63.100 63.200 0.032 0.000 0.766 13 S HN 0.408 nan 8.310 nan 0.000 0.533 14 G N 1.493 110.321 108.800 0.047 0.000 2.141 14 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.231 14 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.231 14 G C 0.061 174.987 174.900 0.043 0.000 0.984 14 G CA -0.117 45.008 45.100 0.041 0.000 0.660 14 G HN 0.977 nan 8.290 nan 0.000 0.525 15 I N -1.624 118.979 120.570 0.056 0.000 2.836 15 I HA 0.528 4.696 4.170 -0.004 0.000 0.285 15 I C 1.624 177.768 176.117 0.044 0.000 1.174 15 I CA -0.610 60.723 61.300 0.056 0.000 1.405 15 I CB 0.468 38.515 38.000 0.079 0.000 1.385 15 I HN -0.041 nan 8.210 nan 0.000 0.594 16 I N 1.709 122.298 120.570 0.032 0.000 2.810 16 I HA 0.042 4.209 4.170 -0.004 0.000 0.262 16 I C 0.840 176.960 176.117 0.006 0.000 1.131 16 I CA 0.635 61.945 61.300 0.017 0.000 1.453 16 I CB 0.089 38.097 38.000 0.014 0.000 1.161 16 I HN 0.644 nan 8.210 nan 0.000 0.444 17 S N 1.658 117.367 115.700 0.015 0.000 2.607 17 S HA 0.578 5.046 4.470 -0.004 0.000 0.303 17 S C -0.191 174.425 174.600 0.026 0.000 1.086 17 S CA -0.695 57.508 58.200 0.004 0.000 0.995 17 S CB 2.254 65.463 63.200 0.014 0.000 1.084 17 S HN 0.191 nan 8.310 nan 0.000 0.507 18 I N -0.763 119.812 120.570 0.008 0.000 2.612 18 I HA 0.533 4.700 4.170 -0.004 0.000 0.295 18 I C -2.794 173.417 176.117 0.156 0.000 1.011 18 I CA -2.379 58.965 61.300 0.074 0.000 1.326 18 I CB -0.005 37.981 38.000 -0.023 0.000 1.427 18 I HN 0.264 nan 8.210 nan 0.000 0.537 19 P HA 0.134 nan 4.420 nan 0.000 0.268 19 P C 0.589 178.040 177.300 0.252 0.000 1.208 19 P CA 0.069 63.327 63.100 0.263 0.000 0.777 19 P CB 0.631 32.551 31.700 0.366 0.000 0.875 20 K N 1.763 122.249 120.400 0.144 0.000 2.152 20 K HA -0.221 4.096 4.320 -0.004 0.000 0.206 20 K C 1.613 178.255 176.600 0.071 0.000 1.048 20 K CA 2.038 58.381 56.287 0.092 0.000 0.933 20 K CB -1.499 31.030 32.500 0.048 0.000 0.721 20 K HN 0.627 nan 8.250 nan 0.000 0.447 21 E N -0.703 119.518 120.200 0.035 0.000 2.265 21 E HA -0.108 4.240 4.350 -0.004 0.000 0.196 21 E C 1.389 177.878 176.600 -0.185 0.000 0.996 21 E CA 1.283 57.612 56.400 -0.118 0.000 0.832 21 E CB -0.328 29.218 29.700 -0.256 0.000 0.756 21 E HN 0.848 nan 8.360 nan 0.000 0.491 22 Y N -0.232 120.121 120.300 0.089 0.000 2.462 22 Y HA 0.240 4.787 4.550 -0.004 0.000 0.261 22 Y C 0.575 176.514 175.900 0.064 0.000 1.146 22 Y CA -0.346 57.830 58.100 0.126 0.000 1.283 22 Y CB 0.387 39.009 38.460 0.270 0.000 1.090 22 Y HN -0.083 nan 8.280 nan 0.000 0.526 23 I N 2.066 122.728 120.570 0.153 0.000 2.441 23 I HA 0.101 4.268 4.170 -0.004 0.000 0.287 23 I C 0.097 176.234 176.117 0.032 0.000 1.049 23 I CA -0.620 60.723 61.300 0.072 0.000 1.381 23 I CB 0.485 38.514 38.000 0.048 0.000 1.409 23 I HN -0.046 nan 8.210 nan 0.000 0.523 24 R N 6.018 126.525 120.500 0.011 0.000 2.637 24 R HA 0.355 4.693 4.340 -0.004 0.000 0.269 24 R C -2.297 173.996 176.300 -0.013 0.000 1.089 24 R CA -2.294 53.801 56.100 -0.009 0.000 1.177 24 R CB -0.561 29.722 30.300 -0.028 0.000 1.091 24 R HN 0.262 nan 8.270 nan 0.000 0.540 25 P HA 0.020 nan 4.420 nan 0.000 0.268 25 P C 0.699 177.991 177.300 -0.013 0.000 1.208 25 P CA 0.395 63.484 63.100 -0.017 0.000 0.777 25 P CB 0.419 32.107 31.700 -0.021 0.000 0.875 26 K N 2.245 122.640 120.400 -0.010 0.000 2.074 26 K HA -0.259 4.058 4.320 -0.004 0.000 0.209 26 K C 1.654 178.252 176.600 -0.003 0.000 1.048 26 K CA 2.349 58.633 56.287 -0.006 0.000 0.926 26 K CB -1.682 30.816 32.500 -0.004 0.000 0.713 26 K HN 0.648 nan 8.250 nan 0.000 0.444 27 E N 0.045 120.244 120.200 -0.002 0.000 2.153 27 E HA -0.112 4.236 4.350 -0.004 0.000 0.194 27 E C 2.026 178.633 176.600 0.011 0.000 0.988 27 E CA 1.310 57.714 56.400 0.006 0.000 0.811 27 E CB -0.033 29.670 29.700 0.005 0.000 0.746 27 E HN 0.836 nan 8.360 nan 0.000 0.466 28 E N 0.508 120.707 120.200 -0.002 0.000 2.158 28 E HA -0.054 4.293 4.350 -0.004 0.000 0.191 28 E C 1.766 178.353 176.600 -0.021 0.000 0.982 28 E CA 0.241 56.635 56.400 -0.009 0.000 0.823 28 E CB 0.026 29.708 29.700 -0.031 0.000 0.766 28 E HN 0.218 nan 8.360 nan 0.000 0.468 29 L N 0.969 122.180 121.223 -0.020 0.000 2.127 29 L HA -0.198 4.140 4.340 -0.004 0.000 0.211 29 L C 2.292 179.154 176.870 -0.015 0.000 1.089 29 L CA 1.207 56.032 54.840 -0.026 0.000 0.757 29 L CB -0.381 41.666 42.059 -0.020 0.000 0.899 29 L HN 0.215 nan 8.230 nan 0.000 0.434 30 E N -0.121 120.083 120.200 0.007 0.000 2.153 30 E HA -0.195 4.152 4.350 -0.004 0.000 0.194 30 E C 2.149 178.773 176.600 0.039 0.000 0.988 30 E CA 1.575 57.990 56.400 0.024 0.000 0.811 30 E CB -0.006 29.716 29.700 0.037 0.000 0.746 30 E HN 0.556 nan 8.360 nan 0.000 0.466 31 S N 0.032 115.761 115.700 0.047 0.000 2.593 31 S HA 0.077 4.545 4.470 -0.004 0.000 0.217 31 S C 0.824 175.417 174.600 -0.012 0.000 0.966 31 S CA -0.164 58.085 58.200 0.082 0.000 0.914 31 S CB -0.113 63.195 63.200 0.179 0.000 0.776 31 S HN 0.034 nan 8.310 nan 0.000 0.523 32 I N 3.237 123.772 120.570 -0.057 0.000 2.312 32 I HA 0.370 4.537 4.170 -0.004 0.000 0.291 32 I C -0.110 175.971 176.117 -0.060 0.000 1.031 32 I CA -0.457 60.783 61.300 -0.100 0.000 1.293 32 I CB 0.548 38.476 38.000 -0.120 0.000 1.403 32 I HN 0.185 nan 8.210 nan 0.000 0.484 33 N N 4.299 122.965 118.700 -0.056 0.000 2.890 33 N HA 0.218 4.956 4.740 -0.004 0.000 0.317 33 N C -0.955 174.523 175.510 -0.053 0.000 1.355 33 N CA -0.703 52.327 53.050 -0.033 0.000 0.803 33 N CB 1.044 39.532 38.487 0.001 0.000 1.465 33 N HN 0.490 nan 8.380 nan 0.000 0.591 34 D N 1.182 121.566 120.400 -0.026 0.000 2.401 34 D HA -0.022 4.615 4.640 -0.004 0.000 0.254 34 D C 1.059 177.321 176.300 -0.063 0.000 1.192 34 D CA 0.047 54.032 54.000 -0.025 0.000 0.885 34 D CB 1.289 42.116 40.800 0.045 0.000 1.147 34 D HN 0.162 nan 8.370 nan 0.000 0.478 35 V N 5.321 125.120 119.914 -0.193 0.000 2.490 35 V HA -0.233 3.885 4.120 -0.004 0.000 0.250 35 V C 1.633 177.574 176.094 -0.254 0.000 1.061 35 V CA 1.588 63.717 62.300 -0.286 0.000 1.064 35 V CB -0.500 31.040 31.823 -0.472 0.000 0.670 35 V HN 0.567 nan 8.190 nan 0.000 0.461 36 F N -0.675 119.266 119.950 -0.015 0.000 2.206 36 F HA -0.028 4.497 4.527 -0.004 0.000 0.298 36 F C 2.118 177.918 175.800 -0.000 0.000 1.090 36 F CA 1.277 59.273 58.000 -0.007 0.000 1.323 36 F CB -0.238 38.756 39.000 -0.011 0.000 1.028 36 F HN 0.106 nan 8.300 nan 0.000 0.492 37 L N -0.294 121.027 121.223 0.163 0.000 2.109 37 L HA -0.139 4.198 4.340 -0.004 0.000 0.207 37 L C 2.423 179.334 176.870 0.069 0.000 1.086 37 L CA 1.069 55.968 54.840 0.099 0.000 0.760 37 L CB -0.550 41.552 42.059 0.073 0.000 0.910 37 L HN 0.126 nan 8.230 nan 0.000 0.437 38 E N 0.160 120.388 120.200 0.046 0.000 2.072 38 E HA -0.265 4.083 4.350 -0.004 0.000 0.191 38 E C 1.936 178.565 176.600 0.048 0.000 0.985 38 E CA 1.040 57.465 56.400 0.042 0.000 0.801 38 E CB -0.071 29.643 29.700 0.024 0.000 0.750 38 E HN 0.509 nan 8.360 nan 0.000 0.452 39 E N 1.050 121.274 120.200 0.041 0.000 2.204 39 E HA -0.191 4.156 4.350 -0.004 0.000 0.195 39 E C 2.118 178.752 176.600 0.057 0.000 0.990 39 E CA 1.584 58.013 56.400 0.048 0.000 0.821 39 E CB 0.066 29.798 29.700 0.054 0.000 0.750 39 E HN 0.144 nan 8.360 nan 0.000 0.477 40 K N 1.566 122.007 120.400 0.067 0.000 2.228 40 K HA -0.005 4.312 4.320 -0.004 0.000 0.202 40 K C 1.045 177.672 176.600 0.044 0.000 1.051 40 K CA 0.780 57.100 56.287 0.055 0.000 0.960 40 K CB -0.428 32.107 32.500 0.060 0.000 0.743 40 K HN 0.048 nan 8.250 nan 0.000 0.458 41 K N 1.188 121.617 120.400 0.048 0.000 2.416 41 K HA 0.078 4.395 4.320 -0.004 0.000 0.283 41 K C -0.295 176.330 176.600 0.042 0.000 1.037 41 K CA 0.187 56.501 56.287 0.046 0.000 0.995 41 K CB 0.673 33.206 32.500 0.054 0.000 0.938 41 K HN 0.456 nan 8.250 nan 0.000 0.475 42 E N 2.041 122.262 120.200 0.035 0.000 2.558 42 E HA -0.002 4.346 4.350 -0.004 0.000 0.205 42 E C -0.604 176.016 176.600 0.033 0.000 1.006 42 E CA -0.109 56.308 56.400 0.028 0.000 0.961 42 E CB 0.444 30.154 29.700 0.018 0.000 1.044 42 E HN 0.561 nan 8.360 nan 0.000 0.465 43 D N 0.644 121.069 120.400 0.042 0.000 2.277 43 D HA 0.450 5.087 4.640 -0.004 0.000 0.250 43 D C 0.886 177.224 176.300 0.063 0.000 1.032 43 D CA -0.442 53.586 54.000 0.046 0.000 0.947 43 D CB 1.716 42.541 40.800 0.042 0.000 1.159 43 D HN 0.086 nan 8.370 nan 0.000 0.460 44 G N 0.851 109.691 108.800 0.067 0.000 2.756 44 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.678 44 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.678 44 G C -2.855 172.116 174.900 0.118 0.000 1.349 44 G CA -1.134 44.020 45.100 0.091 0.000 0.847 44 G HN 0.530 nan 8.290 nan 0.000 0.548 45 P HA 0.322 nan 4.420 nan 0.000 0.267 45 P C -0.397 177.040 177.300 0.229 0.000 1.200 45 P CA 0.147 63.394 63.100 0.246 0.000 0.772 45 P CB 0.623 32.523 31.700 0.334 0.000 0.855 46 Q N 0.675 120.535 119.800 0.101 0.000 2.394 46 Q HA 0.359 4.696 4.340 -0.004 0.000 0.273 46 Q C -0.739 174.836 176.000 -0.708 0.000 1.089 46 Q CA -1.071 54.645 55.803 -0.144 0.000 0.812 46 Q CB 1.839 30.512 28.738 -0.107 0.000 1.353 46 Q HN 0.121 nan 8.270 nan 0.000 0.438 47 V N 4.115 123.522 119.914 -0.846 0.000 2.617 47 V HA 0.059 4.177 4.120 -0.004 0.000 0.304 47 V C -1.777 173.845 176.094 -0.787 0.000 1.040 47 V CA -0.520 61.041 62.300 -1.232 0.000 1.149 47 V CB 0.007 31.447 31.823 -0.638 0.000 0.914 47 V HN 0.608 nan 8.190 nan 0.000 0.487 48 P HA 0.210 nan 4.420 nan 0.000 0.275 48 P C -0.446 176.720 177.300 -0.223 0.000 1.228 48 P CA -0.239 62.591 63.100 -0.450 0.000 0.786 48 P CB 0.679 32.132 31.700 -0.411 0.000 0.927 49 T N 3.632 118.116 114.554 -0.116 0.000 2.767 49 T HA 0.429 4.776 4.350 -0.004 0.000 0.284 49 T C 0.076 174.747 174.700 -0.048 0.000 0.973 49 T CA -0.236 61.842 62.100 -0.036 0.000 0.996 49 T CB 0.196 69.041 68.868 -0.038 0.000 0.927 49 T HN 0.192 nan 8.240 nan 0.000 0.456 50 I N 3.411 123.963 120.570 -0.030 0.000 2.382 50 I HA 0.282 4.449 4.170 -0.004 0.000 0.286 50 I C -0.034 176.078 176.117 -0.007 0.000 1.002 50 I CA -0.902 60.382 61.300 -0.027 0.000 1.135 50 I CB 1.659 39.636 38.000 -0.038 0.000 1.288 50 I HN 0.577 nan 8.210 nan 0.000 0.448 51 D N 7.026 127.418 120.400 -0.013 0.000 2.316 51 D HA 0.235 4.873 4.640 -0.004 0.000 0.245 51 D C 0.593 176.885 176.300 -0.012 0.000 1.171 51 D CA -0.128 53.862 54.000 -0.015 0.000 0.856 51 D CB 1.206 41.992 40.800 -0.023 0.000 1.090 51 D HN 0.428 nan 8.370 nan 0.000 0.476 52 L N 3.987 125.204 121.223 -0.010 0.000 2.628 52 L HA 0.114 4.451 4.340 -0.004 0.000 0.229 52 L C 2.214 179.072 176.870 -0.019 0.000 1.137 52 L CA -0.176 54.661 54.840 -0.005 0.000 0.909 52 L CB -0.009 42.060 42.059 0.017 0.000 1.137 52 L HN 0.392 nan 8.230 nan 0.000 0.470 53 K N 1.169 121.549 120.400 -0.033 0.000 2.089 53 K HA -0.190 4.128 4.320 -0.004 0.000 0.210 53 K C 1.049 177.635 176.600 -0.024 0.000 1.048 53 K CA 1.594 57.859 56.287 -0.038 0.000 0.926 53 K CB 0.160 32.636 32.500 -0.041 0.000 0.714 53 K HN 0.344 nan 8.250 nan 0.000 0.448 54 N N 0.906 119.597 118.700 -0.016 0.000 2.279 54 N HA 0.010 4.748 4.740 -0.004 0.000 0.226 54 N C 1.101 176.609 175.510 -0.003 0.000 1.126 54 N CA 0.089 53.134 53.050 -0.009 0.000 0.846 54 N CB 0.283 38.766 38.487 -0.007 0.000 1.050 54 N HN 0.297 nan 8.380 nan 0.000 0.502 55 I N 0.404 120.973 120.570 -0.003 0.000 2.454 55 I HA -0.175 3.992 4.170 -0.004 0.000 0.254 55 I C 0.590 176.711 176.117 0.007 0.000 1.156 55 I CA 1.521 62.823 61.300 0.004 0.000 1.433 55 I CB 0.399 38.401 38.000 0.004 0.000 1.082 55 I HN -0.000 nan 8.210 nan 0.000 0.432 56 E N -0.283 119.919 120.200 0.003 0.000 3.105 56 E HA 0.134 4.482 4.350 -0.004 0.000 0.198 56 E C -0.134 176.467 176.600 0.002 0.000 0.976 56 E CA -0.234 56.169 56.400 0.005 0.000 1.219 56 E CB 0.607 30.309 29.700 0.003 0.000 1.081 56 E HN 0.202 nan 8.360 nan 0.000 0.464 57 S N 0.173 115.874 115.700 0.001 0.000 2.564 57 S HA 0.013 4.480 4.470 -0.004 0.000 0.278 57 S C 0.944 175.545 174.600 0.003 0.000 1.333 57 S CA -0.306 57.894 58.200 -0.000 0.000 1.048 57 S CB 0.744 63.943 63.200 -0.002 0.000 0.900 57 S HN 0.210 nan 8.310 nan 0.000 0.505 58 D N 1.397 121.798 120.400 0.002 0.000 2.219 58 D HA -0.066 4.571 4.640 -0.004 0.000 0.205 58 D C 0.118 176.420 176.300 0.004 0.000 0.970 58 D CA 0.766 54.768 54.000 0.003 0.000 0.851 58 D CB -0.066 40.735 40.800 0.002 0.000 0.943 58 D HN 0.618 nan 8.370 nan 0.000 0.488 59 D N 1.489 121.891 120.400 0.002 0.000 2.359 59 D HA -0.053 4.585 4.640 -0.004 0.000 0.250 59 D C 1.177 177.480 176.300 0.005 0.000 1.264 59 D CA 0.110 54.112 54.000 0.003 0.000 0.911 59 D CB 0.975 41.775 40.800 0.001 0.000 1.056 59 D HN 0.118 nan 8.370 nan 0.000 0.499 60 E N 3.546 123.750 120.200 0.007 0.000 2.049 60 E HA -0.331 4.017 4.350 -0.004 0.000 0.198 60 E C 1.954 178.560 176.600 0.010 0.000 1.007 60 E CA 2.156 58.562 56.400 0.009 0.000 0.809 60 E CB 0.164 29.870 29.700 0.010 0.000 0.749 60 E HN 0.464 nan 8.360 nan 0.000 0.450 61 K N 0.893 121.298 120.400 0.008 0.000 2.032 61 K HA -0.142 4.175 4.320 -0.004 0.000 0.209 61 K C 2.002 178.607 176.600 0.008 0.000 1.048 61 K CA 1.780 58.073 56.287 0.009 0.000 0.927 61 K CB -1.044 31.461 32.500 0.007 0.000 0.712 61 K HN 0.297 nan 8.250 nan 0.000 0.441 62 I N -0.173 120.401 120.570 0.006 0.000 2.252 62 I HA -0.212 3.956 4.170 -0.004 0.000 0.245 62 I C 2.936 179.057 176.117 0.006 0.000 1.102 62 I CA 1.469 62.772 61.300 0.004 0.000 1.385 62 I CB -0.135 37.865 38.000 0.001 0.000 1.064 62 I HN 0.394 nan 8.210 nan 0.000 0.414 63 R N 1.346 121.850 120.500 0.007 0.000 2.073 63 R HA -0.192 4.145 4.340 -0.004 0.000 0.234 63 R C 2.121 178.430 176.300 0.015 0.000 1.134 63 R CA 1.732 57.838 56.100 0.010 0.000 0.952 63 R CB -0.129 30.178 30.300 0.011 0.000 0.850 63 R HN 0.362 nan 8.270 nan 0.000 0.433 64 E N 0.024 120.234 120.200 0.017 0.000 2.118 64 E HA -0.177 4.170 4.350 -0.004 0.000 0.195 64 E C 1.765 178.378 176.600 0.022 0.000 0.992 64 E CA 1.078 57.491 56.400 0.022 0.000 0.804 64 E CB -0.085 29.627 29.700 0.021 0.000 0.741 64 E HN 0.415 nan 8.360 nan 0.000 0.458 65 N N 0.658 119.367 118.700 0.016 0.000 2.166 65 N HA -0.151 4.587 4.740 -0.004 0.000 0.186 65 N C 1.944 177.463 175.510 0.015 0.000 1.019 65 N CA 0.875 53.934 53.050 0.015 0.000 0.856 65 N CB -0.689 37.804 38.487 0.010 0.000 0.993 65 N HN 0.223 nan 8.380 nan 0.000 0.426 66 C N 1.125 120.432 119.300 0.012 0.000 2.453 66 C HA 0.057 4.515 4.460 -0.004 0.000 0.277 66 C C 2.685 177.684 174.990 0.014 0.000 1.262 66 C CA 0.127 59.150 59.018 0.009 0.000 1.718 66 C CB -1.128 26.615 27.740 0.005 0.000 2.031 66 C HN 0.354 nan 8.230 nan 0.000 0.480 67 I N 0.905 121.488 120.570 0.021 0.000 2.208 67 I HA -0.189 3.978 4.170 -0.004 0.000 0.245 67 I C 2.608 178.750 176.117 0.041 0.000 1.097 67 I CA 2.232 63.551 61.300 0.031 0.000 1.363 67 I CB -0.702 37.322 38.000 0.040 0.000 1.051 67 I HN 0.449 nan 8.210 nan 0.000 0.413 68 E N 1.166 121.390 120.200 0.040 0.000 2.072 68 E HA -0.219 4.128 4.350 -0.004 0.000 0.191 68 E C 2.040 178.667 176.600 0.046 0.000 0.985 68 E CA 1.328 57.757 56.400 0.049 0.000 0.801 68 E CB -0.007 29.718 29.700 0.041 0.000 0.750 68 E HN 0.285 nan 8.360 nan 0.000 0.452 69 E N 0.079 120.297 120.200 0.031 0.000 2.072 69 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 69 E C 2.103 178.715 176.600 0.020 0.000 0.985 69 E CA 0.816 57.230 56.400 0.024 0.000 0.801 69 E CB -0.482 29.224 29.700 0.009 0.000 0.750 69 E HN 0.302 nan 8.360 nan 0.000 0.452 70 L N 1.763 122.992 121.223 0.010 0.000 2.017 70 L HA -0.144 4.193 4.340 -0.004 0.000 0.208 70 L C 2.292 179.158 176.870 -0.007 0.000 1.073 70 L CA 1.954 56.785 54.840 -0.014 0.000 0.745 70 L CB -0.479 41.565 42.059 -0.026 0.000 0.894 70 L HN -0.033 nan 8.230 nan 0.000 0.432 71 K N -0.301 120.124 120.400 0.043 0.000 2.009 71 K HA -0.251 4.067 4.320 -0.004 0.000 0.210 71 K C 2.221 178.918 176.600 0.161 0.000 1.049 71 K CA 1.949 58.315 56.287 0.131 0.000 0.929 71 K CB -0.127 32.474 32.500 0.170 0.000 0.714 71 K HN 0.311 nan 8.250 nan 0.000 0.440 72 K N -0.033 120.437 120.400 0.117 0.000 2.063 72 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 72 K C 2.119 178.804 176.600 0.142 0.000 1.048 72 K CA 1.428 57.789 56.287 0.124 0.000 0.928 72 K CB -0.184 32.372 32.500 0.094 0.000 0.713 72 K HN 0.265 nan 8.250 nan 0.000 0.442 73 A N 0.661 123.542 122.820 0.103 0.000 1.933 73 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 73 A C 2.111 179.782 177.584 0.145 0.000 1.175 73 A CA 1.811 53.918 52.037 0.116 0.000 0.628 73 A CB -0.389 18.617 19.000 0.010 0.000 0.814 73 A HN 0.189 nan 8.150 nan 0.000 0.444 74 S N -0.202 115.549 115.700 0.084 0.000 2.406 74 S HA 0.014 4.481 4.470 -0.004 0.000 0.228 74 S C 1.665 176.426 174.600 0.267 0.000 1.020 74 S CA 1.159 59.398 58.200 0.065 0.000 0.965 74 S CB -0.307 62.739 63.200 -0.256 0.000 0.798 74 S HN 0.521 nan 8.310 nan 0.000 0.488 75 L N 0.775 122.186 121.223 0.313 0.000 2.270 75 L HA 0.014 4.352 4.340 -0.004 0.000 0.210 75 L C 2.200 179.182 176.870 0.186 0.000 1.104 75 L CA 0.839 55.843 54.840 0.274 0.000 0.804 75 L CB -0.281 41.899 42.059 0.202 0.000 0.937 75 L HN 0.222 nan 8.230 nan 0.000 0.450 76 D N -0.732 119.789 120.400 0.203 0.000 2.394 76 D HA -0.113 4.524 4.640 -0.004 0.000 0.237 76 D C 1.915 178.331 176.300 0.192 0.000 1.028 76 D CA 1.042 55.152 54.000 0.184 0.000 0.937 76 D CB -0.079 40.873 40.800 0.253 0.000 1.072 76 D HN 0.085 nan 8.370 nan 0.000 0.457 77 W N 0.259 121.648 121.300 0.149 0.000 2.480 77 W HA 0.272 4.929 4.660 -0.005 0.000 0.299 77 W C 1.756 178.321 176.519 0.077 0.000 1.187 77 W CA 1.502 58.917 57.345 0.117 0.000 1.347 77 W CB -0.219 29.200 29.460 -0.068 0.000 1.121 77 W HN 0.350 nan 8.180 nan 0.000 0.533 78 G N -0.009 108.953 108.800 0.271 0.000 2.159 78 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.256 78 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.256 78 G C -0.368 174.567 174.900 0.059 0.000 0.977 78 G CA 0.237 45.431 45.100 0.157 0.000 0.652 78 G HN 0.462 nan 8.290 nan 0.000 0.531 79 V N 1.456 121.386 119.914 0.026 0.000 3.087 79 V HA 0.926 5.044 4.120 -0.004 0.000 0.306 79 V C -0.450 175.469 176.094 -0.293 0.000 1.187 79 V CA 0.160 62.306 62.300 -0.256 0.000 0.999 79 V CB 2.101 33.683 31.823 -0.401 0.000 1.049 79 V HN 1.212 nan 8.190 nan 0.000 0.431 80 M N 3.464 122.821 119.600 -0.406 0.000 2.853 80 M HA 0.555 5.032 4.480 -0.004 0.000 0.273 80 M C -2.151 173.913 176.300 -0.393 0.000 1.128 80 M CA -0.735 54.333 55.300 -0.387 0.000 0.814 80 M CB 1.964 34.424 32.600 -0.232 0.000 1.667 80 M HN 0.719 nan 8.290 nan 0.000 0.519 81 H N 1.502 120.467 119.070 -0.175 0.000 2.640 81 H HA 0.636 5.190 4.556 -0.004 0.000 0.297 81 H C -0.972 174.326 175.328 -0.050 0.000 1.073 81 H CA -0.248 55.740 56.048 -0.101 0.000 1.305 81 H CB 1.059 30.762 29.762 -0.097 0.000 1.404 81 H HN 0.400 nan 8.280 nan 0.000 0.459 82 L N 5.730 127.016 121.223 0.106 0.000 2.305 82 L HA 0.362 4.700 4.340 -0.004 0.000 0.281 82 L C 0.189 177.191 176.870 0.220 0.000 1.085 82 L CA -0.457 54.462 54.840 0.132 0.000 0.813 82 L CB 0.503 42.658 42.059 0.161 0.000 1.157 82 L HN 0.582 nan 8.230 nan 0.000 0.436 83 I N -0.114 120.527 120.570 0.117 0.000 2.846 83 I HA 0.517 4.685 4.170 -0.004 0.000 0.307 83 I C -0.138 175.916 176.117 -0.105 0.000 1.053 83 I CA -0.881 60.436 61.300 0.029 0.000 1.050 83 I CB 1.922 39.914 38.000 -0.013 0.000 1.239 83 I HN 0.570 nan 8.210 nan 0.000 0.439 84 N N 2.366 120.884 118.700 -0.303 0.000 2.740 84 N HA -0.246 4.491 4.740 -0.004 0.000 0.248 84 N C 0.346 175.697 175.510 -0.265 0.000 1.062 84 N CA 1.414 54.287 53.050 -0.294 0.000 0.704 84 N CB -1.380 37.025 38.487 -0.138 0.000 0.968 84 N HN 0.962 nan 8.380 nan 0.000 0.547 85 H N -2.576 116.483 119.070 -0.018 0.000 2.551 85 H HA 0.378 4.931 4.556 -0.004 0.000 0.266 85 H C 1.735 177.033 175.328 -0.050 0.000 0.977 85 H CA 0.864 56.896 56.048 -0.028 0.000 1.163 85 H CB 0.021 29.773 29.762 -0.017 0.000 1.381 85 H HN 0.358 nan 8.280 nan 0.000 0.581 86 G N 0.494 109.262 108.800 -0.053 0.000 2.176 86 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.253 86 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.253 86 G C -0.007 174.945 174.900 0.088 0.000 0.979 86 G CA 0.179 45.284 45.100 0.009 0.000 0.641 86 G HN 0.331 nan 8.290 nan 0.000 0.530 87 I N 2.734 123.486 120.570 0.304 0.000 2.352 87 I HA 0.278 4.445 4.170 -0.004 0.000 0.290 87 I C -1.694 174.521 176.117 0.163 0.000 1.036 87 I CA -2.585 58.824 61.300 0.183 0.000 1.336 87 I CB 0.492 38.565 38.000 0.121 0.000 1.407 87 I HN -0.085 nan 8.210 nan 0.000 0.497 88 P HA 0.015 nan 4.420 nan 0.000 0.264 88 P C 0.589 177.910 177.300 0.036 0.000 1.183 88 P CA 0.009 63.132 63.100 0.038 0.000 0.763 88 P CB 0.804 32.511 31.700 0.012 0.000 0.807 89 A N 4.268 127.101 122.820 0.022 0.000 1.933 89 A HA -0.205 4.112 4.320 -0.004 0.000 0.218 89 A C 1.750 179.311 177.584 -0.038 0.000 1.175 89 A CA 1.898 53.937 52.037 0.004 0.000 0.628 89 A CB -0.931 18.067 19.000 -0.003 0.000 0.814 89 A HN 0.623 nan 8.150 nan 0.000 0.444 90 D N -0.008 120.371 120.400 -0.035 0.000 2.183 90 D HA -0.124 4.513 4.640 -0.004 0.000 0.203 90 D C 1.744 178.001 176.300 -0.072 0.000 0.969 90 D CA 1.170 55.140 54.000 -0.050 0.000 0.842 90 D CB -0.674 40.105 40.800 -0.034 0.000 0.957 90 D HN 0.349 nan 8.370 nan 0.000 0.484 91 L N 0.070 121.255 121.223 -0.062 0.000 2.056 91 L HA -0.012 4.325 4.340 -0.004 0.000 0.207 91 L C 2.514 179.271 176.870 -0.188 0.000 1.078 91 L CA 1.514 56.305 54.840 -0.081 0.000 0.749 91 L CB -0.555 41.491 42.059 -0.021 0.000 0.901 91 L HN -0.083 nan 8.230 nan 0.000 0.433 92 M N -0.857 118.615 119.600 -0.213 0.000 2.159 92 M HA -0.209 4.269 4.480 -0.004 0.000 0.263 92 M C 2.043 178.112 176.300 -0.384 0.000 1.063 92 M CA 1.858 56.920 55.300 -0.395 0.000 1.110 92 M CB -0.411 32.013 32.600 -0.293 0.000 1.374 92 M HN 0.322 nan 8.290 nan 0.000 0.411 93 E N -0.090 119.968 120.200 -0.237 0.000 2.106 93 E HA -0.148 4.199 4.350 -0.004 0.000 0.192 93 E C 2.093 178.571 176.600 -0.203 0.000 0.984 93 E CA 0.831 57.109 56.400 -0.203 0.000 0.806 93 E CB -0.108 29.523 29.700 -0.114 0.000 0.750 93 E HN 0.474 nan 8.360 nan 0.000 0.458 94 R N 0.543 120.935 120.500 -0.179 0.000 2.075 94 R HA -0.085 4.252 4.340 -0.004 0.000 0.232 94 R C 2.448 178.629 176.300 -0.197 0.000 1.126 94 R CA 0.993 57.008 56.100 -0.141 0.000 0.963 94 R CB -0.355 29.883 30.300 -0.103 0.000 0.858 94 R HN 0.060 nan 8.270 nan 0.000 0.435 95 V N 1.695 121.411 119.914 -0.331 0.000 2.295 95 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 95 V C 2.168 177.970 176.094 -0.486 0.000 1.049 95 V CA 1.776 63.815 62.300 -0.436 0.000 1.024 95 V CB -0.362 31.039 31.823 -0.704 0.000 0.648 95 V HN 0.323 nan 8.190 nan 0.000 0.447 96 K N 0.057 120.034 120.400 -0.705 0.000 2.057 96 K HA -0.224 4.093 4.320 -0.004 0.000 0.206 96 K C 2.241 178.794 176.600 -0.078 0.000 1.050 96 K CA 1.462 57.261 56.287 -0.814 0.000 0.935 96 K CB -0.228 31.738 32.500 -0.890 0.000 0.715 96 K HN 0.223 nan 8.250 nan 0.000 0.439 97 K N 1.619 121.980 120.400 -0.066 0.000 2.057 97 K HA -0.101 4.217 4.320 -0.004 0.000 0.207 97 K C 1.845 178.533 176.600 0.147 0.000 1.049 97 K CA 1.624 57.948 56.287 0.061 0.000 0.931 97 K CB -0.412 32.096 32.500 0.014 0.000 0.714 97 K HN 0.117 nan 8.250 nan 0.000 0.440 98 A N -0.100 122.794 122.820 0.123 0.000 1.930 98 A HA 0.018 4.336 4.320 -0.004 0.000 0.217 98 A C 2.400 180.223 177.584 0.397 0.000 1.175 98 A CA 1.739 53.908 52.037 0.221 0.000 0.627 98 A CB -1.186 17.914 19.000 0.166 0.000 0.815 98 A HN 0.487 nan 8.150 nan 0.000 0.443 99 G N -0.506 108.614 108.800 0.532 0.000 2.394 99 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.215 99 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.215 99 G C 1.401 176.689 174.900 0.646 0.000 1.165 99 G CA 0.894 46.448 45.100 0.757 0.000 0.784 99 G HN 0.633 nan 8.290 nan 0.000 0.535 100 E N 0.402 120.948 120.200 0.576 0.000 2.077 100 E HA -0.114 4.233 4.350 -0.004 0.000 0.193 100 E C 2.403 179.182 176.600 0.299 0.000 0.989 100 E CA 1.085 57.745 56.400 0.433 0.000 0.800 100 E CB -0.080 29.832 29.700 0.354 0.000 0.746 100 E HN 0.545 nan 8.360 nan 0.000 0.452 101 E N 0.016 120.361 120.200 0.242 0.000 2.072 101 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 101 E C 1.829 178.467 176.600 0.063 0.000 0.985 101 E CA 0.789 57.271 56.400 0.136 0.000 0.801 101 E CB -0.141 29.634 29.700 0.126 0.000 0.750 101 E HN 0.199 nan 8.360 nan 0.000 0.452 102 F N 0.386 120.313 119.950 -0.039 0.000 2.102 102 F HA -0.169 4.355 4.527 -0.005 0.000 0.298 102 F C 1.722 177.291 175.800 -0.384 0.000 1.105 102 F CA 1.315 59.147 58.000 -0.280 0.000 1.239 102 F CB -0.224 38.490 39.000 -0.476 0.000 0.991 102 F HN -0.087 nan 8.300 nan 0.000 0.474 103 F N 0.018 119.861 119.950 -0.177 0.000 2.451 103 F HA -0.090 4.434 4.527 -0.005 0.000 0.299 103 F C 2.453 178.006 175.800 -0.412 0.000 1.101 103 F CA 1.145 58.891 58.000 -0.423 0.000 1.436 103 F CB -0.538 38.244 39.000 -0.363 0.000 1.074 103 F HN -0.103 nan 8.300 nan 0.000 0.553 104 S N 0.002 115.636 115.700 -0.109 0.000 2.522 104 S HA 0.107 4.574 4.470 -0.004 0.000 0.227 104 S C 0.919 175.413 174.600 -0.177 0.000 0.986 104 S CA 0.018 58.175 58.200 -0.072 0.000 0.929 104 S CB -0.266 62.943 63.200 0.014 0.000 0.769 104 S HN 0.065 nan 8.310 nan 0.000 0.529 105 L N 2.230 123.245 121.223 -0.347 0.000 2.473 105 L HA 0.157 4.494 4.340 -0.004 0.000 0.268 105 L C 1.021 177.697 176.870 -0.325 0.000 1.215 105 L CA -0.599 54.030 54.840 -0.353 0.000 0.823 105 L CB 0.104 41.846 42.059 -0.529 0.000 1.099 105 L HN 0.201 nan 8.230 nan 0.000 0.483 106 S N 0.312 115.875 115.700 -0.229 0.000 2.584 106 S HA 0.084 4.552 4.470 -0.004 0.000 0.270 106 S C 1.132 175.593 174.600 -0.232 0.000 1.346 106 S CA -0.918 57.178 58.200 -0.174 0.000 1.018 106 S CB 1.270 64.404 63.200 -0.110 0.000 0.899 106 S HN 0.351 nan 8.310 nan 0.000 0.542 107 V N 1.634 121.454 119.914 -0.156 0.000 2.380 107 V HA -0.208 3.909 4.120 -0.004 0.000 0.251 107 V C 2.757 178.782 176.094 -0.116 0.000 1.063 107 V CA 2.443 64.668 62.300 -0.126 0.000 1.055 107 V CB -1.306 30.518 31.823 0.001 0.000 0.657 107 V HN 1.063 nan 8.190 nan 0.000 0.455 108 E N -0.238 119.912 120.200 -0.082 0.000 2.085 108 E HA -0.256 4.091 4.350 -0.004 0.000 0.194 108 E C 2.236 178.788 176.600 -0.081 0.000 0.994 108 E CA 1.349 57.715 56.400 -0.058 0.000 0.801 108 E CB -0.019 29.655 29.700 -0.044 0.000 0.743 108 E HN 0.535 nan 8.360 nan 0.000 0.453 109 E N 0.671 120.793 120.200 -0.130 0.000 2.072 109 E HA -0.139 4.208 4.350 -0.004 0.000 0.191 109 E C 1.937 178.471 176.600 -0.110 0.000 0.985 109 E CA 0.920 57.249 56.400 -0.117 0.000 0.801 109 E CB -0.034 29.570 29.700 -0.159 0.000 0.750 109 E HN 0.295 nan 8.360 nan 0.000 0.452 110 K N 0.663 120.865 120.400 -0.329 0.000 2.211 110 K HA -0.086 4.231 4.320 -0.004 0.000 0.203 110 K C 1.736 178.262 176.600 -0.123 0.000 1.050 110 K CA 0.586 56.586 56.287 -0.478 0.000 0.945 110 K CB 0.079 31.768 32.500 -1.351 0.000 0.732 110 K HN 0.012 nan 8.250 nan 0.000 0.451 111 E N 1.231 121.418 120.200 -0.022 0.000 2.333 111 E HA -0.146 4.202 4.350 -0.004 0.000 0.198 111 E C 1.367 178.033 176.600 0.110 0.000 1.007 111 E CA 0.932 57.428 56.400 0.159 0.000 0.845 111 E CB 0.025 29.786 29.700 0.101 0.000 0.766 111 E HN 0.307 nan 8.360 nan 0.000 0.507 112 K N -0.276 120.146 120.400 0.037 0.000 2.362 112 K HA -0.103 4.215 4.320 -0.004 0.000 0.200 112 K C 0.879 177.362 176.600 -0.195 0.000 1.046 112 K CA 0.712 56.931 56.287 -0.114 0.000 0.952 112 K CB 0.017 32.376 32.500 -0.235 0.000 0.753 112 K HN 0.212 nan 8.250 nan 0.000 0.466 113 Y N 0.117 120.498 120.300 0.135 0.000 2.507 113 Y HA 0.295 4.842 4.550 -0.005 0.000 0.254 113 Y C 0.629 176.621 175.900 0.154 0.000 1.171 113 Y CA -0.828 57.391 58.100 0.198 0.000 1.238 113 Y CB 0.178 38.886 38.460 0.413 0.000 1.148 113 Y HN -0.107 nan 8.280 nan 0.000 0.525 114 A N 1.979 124.963 122.820 0.272 0.000 2.587 114 A HA 0.032 4.349 4.320 -0.004 0.000 0.235 114 A C 0.515 178.141 177.584 0.069 0.000 1.044 114 A CA -0.184 51.959 52.037 0.178 0.000 0.754 114 A CB -0.301 18.775 19.000 0.127 0.000 0.968 114 A HN 0.579 nan 8.150 nan 0.000 0.509 115 N N 0.738 119.440 118.700 0.003 0.000 2.347 115 N HA 0.447 5.185 4.740 -0.004 0.000 0.253 115 N C -0.835 174.677 175.510 0.003 0.000 1.274 115 N CA -0.294 52.757 53.050 0.001 0.000 0.941 115 N CB 0.615 39.097 38.487 -0.009 0.000 1.200 115 N HN 0.483 nan 8.380 nan 0.000 0.514 116 D N -1.704 118.705 120.400 0.016 0.000 2.411 116 D HA 0.153 4.791 4.640 -0.004 0.000 0.239 116 D C -0.132 176.177 176.300 0.015 0.000 1.307 116 D CA -0.294 53.712 54.000 0.010 0.000 0.930 116 D CB 0.489 41.299 40.800 0.016 0.000 1.395 116 D HN 0.556 nan 8.370 nan 0.000 0.536 117 Q N 1.351 121.154 119.800 0.005 0.000 2.170 117 Q HA -0.046 4.292 4.340 -0.004 0.000 0.203 117 Q C 1.967 177.971 176.000 0.006 0.000 0.976 117 Q CA 1.655 57.462 55.803 0.007 0.000 0.858 117 Q CB 0.189 28.923 28.738 -0.006 0.000 0.907 117 Q HN 0.583 nan 8.270 nan 0.000 0.433 118 A N 0.239 123.060 122.820 0.002 0.000 2.019 118 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 118 A C 1.940 179.529 177.584 0.009 0.000 1.164 118 A CA 1.722 53.760 52.037 0.002 0.000 0.644 118 A CB -0.437 18.562 19.000 -0.002 0.000 0.805 118 A HN 0.462 nan 8.150 nan 0.000 0.449 119 T N -5.421 109.142 114.554 0.014 0.000 3.129 119 T HA 0.458 4.806 4.350 -0.004 0.000 0.267 119 T C 1.144 175.861 174.700 0.028 0.000 1.018 119 T CA 0.898 63.010 62.100 0.019 0.000 0.903 119 T CB 0.219 69.099 68.868 0.019 0.000 1.067 119 T HN 1.631 nan 8.240 nan 0.000 0.549 120 G N 2.036 110.854 108.800 0.031 0.000 2.159 120 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.256 120 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.256 120 G C -0.005 174.932 174.900 0.062 0.000 0.977 120 G CA -0.095 45.031 45.100 0.044 0.000 0.652 120 G HN 0.605 nan 8.290 nan 0.000 0.531 121 K N 0.936 121.371 120.400 0.058 0.000 2.150 121 K HA 0.436 4.754 4.320 -0.004 0.000 0.261 121 K C 1.787 178.440 176.600 0.089 0.000 1.127 121 K CA -0.034 56.298 56.287 0.076 0.000 0.989 121 K CB 0.073 32.610 32.500 0.062 0.000 1.475 121 K HN 0.593 nan 8.250 nan 0.000 0.391 122 I N -1.534 119.112 120.570 0.127 0.000 3.428 122 I HA -0.042 4.126 4.170 -0.004 0.000 0.286 122 I C 0.225 176.506 176.117 0.272 0.000 1.287 122 I CA -0.006 61.391 61.300 0.162 0.000 1.396 122 I CB 0.050 38.151 38.000 0.169 0.000 1.062 122 I HN 0.301 nan 8.210 nan 0.000 0.471 123 Q N 2.247 122.189 119.800 0.237 0.000 2.259 123 Q HA 0.609 4.946 4.340 -0.004 0.000 0.246 123 Q C 0.256 176.276 176.000 0.033 0.000 0.920 123 Q CA 0.229 56.160 55.803 0.213 0.000 0.895 123 Q CB 1.661 30.515 28.738 0.193 0.000 1.220 123 Q HN 0.538 nan 8.270 nan 0.000 0.439 124 G N 0.643 109.295 108.800 -0.246 0.000 2.318 124 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.367 124 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.367 124 G C -2.047 172.312 174.900 -0.902 0.000 1.260 124 G CA -0.928 43.751 45.100 -0.702 0.000 1.055 124 G HN 0.503 nan 8.290 nan 0.000 0.484 125 Y N 1.854 121.755 120.300 -0.664 0.000 2.377 125 Y HA 0.573 5.121 4.550 -0.003 0.000 0.330 125 Y C 0.737 176.499 175.900 -0.231 0.000 1.108 125 Y CA 0.871 58.810 58.100 -0.267 0.000 1.308 125 Y CB 0.949 39.460 38.460 0.086 0.000 1.216 125 Y HN 1.471 nan 8.280 nan 0.000 0.518 126 G N 2.309 110.620 108.800 -0.815 0.000 2.606 126 G HA2 0.508 4.465 3.960 -0.004 0.000 0.300 126 G HA3 0.508 4.465 3.960 -0.004 0.000 0.300 126 G C -1.832 172.336 174.900 -1.220 0.000 1.360 126 G CA -0.763 43.785 45.100 -0.921 0.000 0.783 126 G HN 0.679 nan 8.290 nan 0.000 0.484 127 S N -1.036 114.173 115.700 -0.818 0.000 2.541 127 S HA 0.522 4.989 4.470 -0.004 0.000 0.271 127 S C -0.819 173.666 174.600 -0.193 0.000 1.133 127 S CA -0.691 57.202 58.200 -0.512 0.000 0.876 127 S CB 1.668 64.676 63.200 -0.320 0.000 1.105 127 S HN 0.666 nan 8.310 nan 0.000 0.470 128 K N 3.264 123.696 120.400 0.052 0.000 2.416 128 K HA 0.194 4.512 4.320 -0.004 0.000 0.283 128 K C -0.873 175.710 176.600 -0.028 0.000 1.037 128 K CA -0.245 56.085 56.287 0.071 0.000 0.995 128 K CB 0.113 32.658 32.500 0.075 0.000 0.938 128 K HN 0.425 nan 8.250 nan 0.000 0.475 129 L N 3.247 124.445 121.223 -0.042 0.000 2.395 129 L HA 0.215 4.552 4.340 -0.004 0.000 0.269 129 L C 0.382 177.211 176.870 -0.069 0.000 1.133 129 L CA 0.217 55.020 54.840 -0.062 0.000 0.812 129 L CB 0.946 42.972 42.059 -0.056 0.000 1.125 129 L HN 0.682 nan 8.230 nan 0.000 0.452 130 A N 2.589 125.360 122.820 -0.082 0.000 2.546 130 A HA 0.282 4.600 4.320 -0.004 0.000 0.243 130 A C 0.548 178.090 177.584 -0.070 0.000 1.063 130 A CA 0.065 52.051 52.037 -0.086 0.000 0.757 130 A CB -0.376 18.568 19.000 -0.093 0.000 0.991 130 A HN 0.860 nan 8.150 nan 0.000 0.503 131 N N 0.563 119.221 118.700 -0.071 0.000 2.377 131 N HA 0.152 4.890 4.740 -0.004 0.000 0.259 131 N C -0.838 174.633 175.510 -0.064 0.000 1.332 131 N CA -0.135 52.877 53.050 -0.063 0.000 0.877 131 N CB -0.271 38.177 38.487 -0.065 0.000 1.299 131 N HN 0.737 nan 8.380 nan 0.000 0.501 132 N N -2.364 116.295 118.700 -0.067 0.000 3.116 132 N HA 0.472 5.209 4.740 -0.004 0.000 0.244 132 N C 0.304 175.775 175.510 -0.065 0.000 1.485 132 N CA -0.338 52.670 53.050 -0.070 0.000 0.884 132 N CB 0.514 38.950 38.487 -0.085 0.000 1.415 132 N HN -0.113 nan 8.380 nan 0.000 0.524 133 A N 0.086 122.868 122.820 -0.064 0.000 2.032 133 A HA -0.173 4.145 4.320 -0.004 0.000 0.221 133 A C 1.994 179.545 177.584 -0.056 0.000 1.165 133 A CA 2.474 54.477 52.037 -0.056 0.000 0.645 133 A CB -1.480 17.487 19.000 -0.055 0.000 0.807 133 A HN 0.947 nan 8.150 nan 0.000 0.453 134 S N -1.402 114.261 115.700 -0.063 0.000 2.399 134 S HA 0.190 4.658 4.470 -0.004 0.000 0.231 134 S C 1.765 176.326 174.600 -0.064 0.000 1.022 134 S CA 1.484 59.648 58.200 -0.060 0.000 0.983 134 S CB -0.908 62.254 63.200 -0.063 0.000 0.803 134 S HN 2.029 nan 8.310 nan 0.000 0.480 135 G N 0.345 109.101 108.800 -0.073 0.000 2.162 135 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.260 135 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.260 135 G C -0.056 174.775 174.900 -0.116 0.000 0.976 135 G CA 0.409 45.458 45.100 -0.085 0.000 0.655 135 G HN 0.855 nan 8.290 nan 0.000 0.533 136 Q N 0.018 119.754 119.800 -0.107 0.000 2.300 136 Q HA 0.599 4.937 4.340 -0.004 0.000 0.280 136 Q C 0.399 176.298 176.000 -0.168 0.000 1.033 136 Q CA 0.373 56.102 55.803 -0.123 0.000 0.903 136 Q CB 0.288 28.977 28.738 -0.082 0.000 1.195 136 Q HN 0.505 nan 8.270 nan 0.000 0.386 137 L N 2.904 123.963 121.223 -0.272 0.000 2.323 137 L HA 0.593 4.930 4.340 -0.004 0.000 0.265 137 L C -0.469 176.337 176.870 -0.106 0.000 1.012 137 L CA -1.149 53.497 54.840 -0.323 0.000 0.820 137 L CB 2.193 43.793 42.059 -0.765 0.000 1.334 137 L HN 0.587 nan 8.230 nan 0.000 0.427 138 E N -0.157 120.097 120.200 0.091 0.000 2.221 138 E HA 0.192 4.539 4.350 -0.004 0.000 0.268 138 E C -1.150 175.735 176.600 0.475 0.000 0.933 138 E CA -0.405 56.162 56.400 0.278 0.000 0.809 138 E CB 1.811 31.615 29.700 0.173 0.000 1.190 138 E HN 0.411 nan 8.360 nan 0.000 0.406 139 W N 4.676 126.147 121.300 0.285 0.000 1.438 139 W HA 0.104 4.762 4.660 -0.004 0.000 0.455 139 W C -0.623 176.009 176.519 0.188 0.000 0.656 139 W CA 0.310 57.769 57.345 0.190 0.000 2.049 139 W CB -0.281 29.228 29.460 0.081 0.000 1.683 139 W HN 0.559 nan 8.180 nan 0.000 0.228 140 E N 1.088 121.338 120.200 0.083 0.000 2.388 140 E HA 0.286 4.633 4.350 -0.004 0.000 0.280 140 E C -1.607 174.956 176.600 -0.061 0.000 1.019 140 E CA -0.819 55.551 56.400 -0.050 0.000 0.806 140 E CB 1.724 31.357 29.700 -0.112 0.000 1.246 140 E HN -0.149 nan 8.360 nan 0.000 0.443 141 D N 0.412 120.774 120.400 -0.063 0.000 2.414 141 D HA 0.525 5.162 4.640 -0.004 0.000 0.241 141 D C -0.912 175.425 176.300 0.061 0.000 1.008 141 D CA -0.183 53.770 54.000 -0.078 0.000 1.001 141 D CB 1.493 42.332 40.800 0.066 0.000 1.277 141 D HN 0.542 nan 8.370 nan 0.000 0.538 142 Y N -1.870 118.520 120.300 0.151 0.000 2.725 142 Y HA 0.682 5.229 4.550 -0.004 0.000 0.333 142 Y C -1.926 174.278 175.900 0.505 0.000 1.242 142 Y CA -1.560 56.703 58.100 0.271 0.000 1.059 142 Y CB 1.270 39.782 38.460 0.086 0.000 1.306 142 Y HN 0.255 nan 8.280 nan 0.000 0.454 143 F N 2.296 122.641 119.950 0.657 0.000 2.536 143 F HA 0.663 5.188 4.527 -0.003 0.000 0.322 143 F C -1.987 174.092 175.800 0.465 0.000 1.144 143 F CA -1.225 57.050 58.000 0.459 0.000 0.924 143 F CB 1.337 40.453 39.000 0.193 0.000 1.181 143 F HN 0.556 nan 8.300 nan 0.000 0.438 144 F N 6.656 126.685 119.950 0.132 0.000 2.507 144 F HA 0.614 5.139 4.527 -0.003 0.000 0.325 144 F C -1.220 174.682 175.800 0.169 0.000 1.116 144 F CA -0.330 57.773 58.000 0.172 0.000 0.930 144 F CB 0.913 39.999 39.000 0.143 0.000 1.146 144 F HN 0.649 nan 8.300 nan 0.000 0.447 145 H N 3.868 122.639 119.070 -0.499 0.000 3.064 145 H HA 0.430 4.983 4.556 -0.005 0.000 0.352 145 H C -1.979 173.089 175.328 -0.433 0.000 1.260 145 H CA -1.285 54.524 56.048 -0.400 0.000 1.160 145 H CB 0.956 30.594 29.762 -0.206 0.000 1.879 145 H HN 0.859 nan 8.280 nan 0.000 0.544 146 L N 1.855 123.053 121.223 -0.041 0.000 2.410 146 L HA 0.498 4.835 4.340 -0.004 0.000 0.273 146 L C 0.466 177.525 176.870 0.314 0.000 1.152 146 L CA 0.406 55.279 54.840 0.056 0.000 0.855 146 L CB 0.639 42.791 42.059 0.156 0.000 1.129 146 L HN 0.973 nan 8.230 nan 0.000 0.463 147 A N 4.813 127.759 122.820 0.209 0.000 2.192 147 A HA 0.191 4.508 4.320 -0.004 0.000 0.208 147 A C -0.167 177.694 177.584 0.461 0.000 1.220 147 A CA 0.129 52.394 52.037 0.379 0.000 0.900 147 A CB 0.217 19.285 19.000 0.113 0.000 0.937 147 A HN 0.719 nan 8.150 nan 0.000 0.487 148 Y N -0.275 120.129 120.300 0.173 0.000 2.565 148 Y HA 0.434 4.981 4.550 -0.004 0.000 0.330 148 Y C -2.903 173.053 175.900 0.094 0.000 1.150 148 Y CA -2.002 56.171 58.100 0.122 0.000 1.055 148 Y CB 2.073 40.576 38.460 0.071 0.000 1.337 148 Y HN -0.044 nan 8.280 nan 0.000 0.457 149 P HA 0.095 nan 4.420 nan 0.000 0.272 149 P C -0.185 176.826 177.300 -0.482 0.000 1.230 149 P CA 0.266 62.751 63.100 -1.025 0.000 0.788 149 P CB 1.058 32.380 31.700 -0.630 0.000 0.949 150 E N 1.087 120.996 120.200 -0.484 0.000 2.118 150 E HA -0.226 4.121 4.350 -0.004 0.000 0.195 150 E C 2.105 178.633 176.600 -0.120 0.000 0.992 150 E CA 1.968 58.265 56.400 -0.172 0.000 0.804 150 E CB -0.382 29.251 29.700 -0.112 0.000 0.741 150 E HN 0.675 nan 8.360 nan 0.000 0.458 151 E N 1.931 122.051 120.200 -0.132 0.000 2.338 151 E HA -0.154 4.194 4.350 -0.004 0.000 0.197 151 E C 1.612 178.183 176.600 -0.048 0.000 1.007 151 E CA 1.057 57.409 56.400 -0.080 0.000 0.849 151 E CB -0.552 29.105 29.700 -0.072 0.000 0.774 151 E HN 0.210 nan 8.360 nan 0.000 0.506 152 K N -0.381 119.994 120.400 -0.041 0.000 2.393 152 K HA 0.147 4.465 4.320 -0.004 0.000 0.193 152 K C 0.683 177.322 176.600 0.066 0.000 1.026 152 K CA -0.338 55.956 56.287 0.012 0.000 1.064 152 K CB 0.416 32.926 32.500 0.016 0.000 0.833 152 K HN 0.190 nan 8.250 nan 0.000 0.521 153 R N 1.490 122.032 120.500 0.070 0.000 2.643 153 R HA 0.021 4.359 4.340 -0.004 0.000 0.270 153 R C -0.194 176.153 176.300 0.077 0.000 1.061 153 R CA -0.045 56.146 56.100 0.152 0.000 1.107 153 R CB 0.311 30.661 30.300 0.083 0.000 0.999 153 R HN -0.082 nan 8.270 nan 0.000 0.460 154 D N 3.078 123.580 120.400 0.170 0.000 2.479 154 D HA 0.104 4.741 4.640 -0.004 0.000 0.247 154 D C 0.873 177.168 176.300 -0.008 0.000 1.119 154 D CA -0.243 53.810 54.000 0.089 0.000 0.922 154 D CB 0.569 41.463 40.800 0.157 0.000 1.014 154 D HN 0.446 nan 8.370 nan 0.000 0.510 155 L N 1.798 122.852 121.223 -0.282 0.000 2.261 155 L HA -0.176 4.162 4.340 -0.004 0.000 0.216 155 L C 2.317 179.090 176.870 -0.163 0.000 1.114 155 L CA 1.167 55.675 54.840 -0.554 0.000 0.777 155 L CB -0.448 41.304 42.059 -0.513 0.000 0.910 155 L HN 0.360 nan 8.230 nan 0.000 0.440 156 S N 0.609 116.296 115.700 -0.020 0.000 2.419 156 S HA -0.160 4.308 4.470 -0.004 0.000 0.233 156 S C 1.797 176.494 174.600 0.163 0.000 1.016 156 S CA 1.086 59.319 58.200 0.054 0.000 0.974 156 S CB -0.567 62.656 63.200 0.038 0.000 0.786 156 S HN 0.647 nan 8.310 nan 0.000 0.492 157 I N -3.688 117.046 120.570 0.273 0.000 3.728 157 I HA 0.315 4.482 4.170 -0.004 0.000 0.307 157 I C -0.087 176.372 176.117 0.570 0.000 1.276 157 I CA -0.603 60.937 61.300 0.400 0.000 1.285 157 I CB -0.395 37.817 38.000 0.352 0.000 1.038 157 I HN 0.126 nan 8.210 nan 0.000 0.445 158 W N 3.483 124.818 121.300 0.059 0.000 2.190 158 W HA 0.383 5.040 4.660 -0.004 0.000 0.330 158 W C -2.231 174.128 176.519 -0.267 0.000 1.299 158 W CA -2.208 55.016 57.345 -0.203 0.000 1.215 158 W CB -0.656 28.701 29.460 -0.173 0.000 1.147 158 W HN -0.138 nan 8.180 nan 0.000 0.563 159 P HA -0.088 nan 4.420 nan 0.000 0.261 159 P C 0.399 177.620 177.300 -0.131 0.000 1.173 159 P CA 0.660 63.241 63.100 -0.865 0.000 0.760 159 P CB 0.520 31.203 31.700 -1.696 0.000 0.783 160 K N 0.508 120.991 120.400 0.139 0.000 2.361 160 K HA 0.109 4.426 4.320 -0.004 0.000 0.194 160 K C 0.112 176.788 176.600 0.126 0.000 1.032 160 K CA 0.640 57.025 56.287 0.164 0.000 1.048 160 K CB 0.417 33.032 32.500 0.192 0.000 0.842 160 K HN 0.423 nan 8.250 nan 0.000 0.526 161 T N 3.122 117.743 114.554 0.113 0.000 2.841 161 T HA 0.251 4.598 4.350 -0.004 0.000 0.285 161 T C -2.731 172.030 174.700 0.102 0.000 0.991 161 T CA -1.574 60.581 62.100 0.093 0.000 0.966 161 T CB 2.338 71.244 68.868 0.063 0.000 0.962 161 T HN -0.044 nan 8.240 nan 0.000 0.438 162 P HA 0.152 nan 4.420 nan 0.000 0.274 162 P C 0.958 178.334 177.300 0.127 0.000 1.237 162 P CA -0.408 62.761 63.100 0.115 0.000 0.793 162 P CB 0.822 32.595 31.700 0.122 0.000 0.977 163 S N 0.211 115.967 115.700 0.093 0.000 2.440 163 S HA -0.186 4.282 4.470 -0.004 0.000 0.238 163 S C 1.065 175.723 174.600 0.097 0.000 1.010 163 S CA 1.458 59.710 58.200 0.086 0.000 0.972 163 S CB -1.002 62.233 63.200 0.058 0.000 0.774 163 S HN 0.650 nan 8.310 nan 0.000 0.501 164 D N -0.767 119.692 120.400 0.099 0.000 2.368 164 D HA 0.002 4.639 4.640 -0.004 0.000 0.218 164 D C 1.191 177.549 176.300 0.098 0.000 1.112 164 D CA -0.469 53.579 54.000 0.080 0.000 0.834 164 D CB -0.633 40.193 40.800 0.044 0.000 0.953 164 D HN 0.466 nan 8.370 nan 0.000 0.505 165 Y N 1.749 122.086 120.300 0.062 0.000 2.097 165 Y HA -0.190 4.358 4.550 -0.003 0.000 0.282 165 Y C 2.074 178.076 175.900 0.171 0.000 1.152 165 Y CA 1.829 59.974 58.100 0.076 0.000 1.136 165 Y CB -0.195 38.273 38.460 0.013 0.000 0.975 165 Y HN -0.111 nan 8.280 nan 0.000 0.498 166 I N 0.153 120.915 120.570 0.320 0.000 2.179 166 I HA -0.295 3.872 4.170 -0.004 0.000 0.242 166 I C 2.520 178.728 176.117 0.152 0.000 1.088 166 I CA 1.916 63.413 61.300 0.327 0.000 1.357 166 I CB -0.556 37.539 38.000 0.159 0.000 1.051 166 I HN 0.364 nan 8.210 nan 0.000 0.409 167 E N 1.573 121.819 120.200 0.076 0.000 2.031 167 E HA -0.256 4.092 4.350 -0.004 0.000 0.193 167 E C 2.262 178.881 176.600 0.031 0.000 0.994 167 E CA 1.559 57.985 56.400 0.043 0.000 0.800 167 E CB -0.086 29.631 29.700 0.028 0.000 0.752 167 E HN 0.445 nan 8.360 nan 0.000 0.447 168 A N 0.298 123.109 122.820 -0.015 0.000 1.877 168 A HA -0.158 4.159 4.320 -0.004 0.000 0.216 168 A C 2.455 180.015 177.584 -0.039 0.000 1.186 168 A CA 2.113 54.117 52.037 -0.055 0.000 0.620 168 A CB -1.071 17.857 19.000 -0.120 0.000 0.822 168 A HN 0.393 nan 8.150 nan 0.000 0.443 169 T N -0.011 114.479 114.554 -0.106 0.000 2.821 169 T HA -0.086 4.262 4.350 -0.004 0.000 0.267 169 T C 2.228 177.051 174.700 0.205 0.000 1.046 169 T CA 1.596 63.678 62.100 -0.029 0.000 1.139 169 T CB -0.264 68.423 68.868 -0.302 0.000 0.871 169 T HN 0.454 nan 8.240 nan 0.000 0.454 170 S N 0.943 116.805 115.700 0.270 0.000 2.368 170 S HA -0.101 4.367 4.470 -0.004 0.000 0.224 170 S C 2.115 176.811 174.600 0.160 0.000 1.029 170 S CA 1.133 59.494 58.200 0.269 0.000 0.988 170 S CB -0.232 63.078 63.200 0.184 0.000 0.838 170 S HN 0.481 nan 8.310 nan 0.000 0.462 171 E N 0.667 120.933 120.200 0.110 0.000 2.072 171 E HA -0.135 4.212 4.350 -0.004 0.000 0.191 171 E C 1.755 178.393 176.600 0.063 0.000 0.985 171 E CA 1.043 57.485 56.400 0.070 0.000 0.801 171 E CB -0.469 29.260 29.700 0.048 0.000 0.750 171 E HN 0.571 nan 8.360 nan 0.000 0.452 172 Y N 0.508 120.774 120.300 -0.055 0.000 2.181 172 Y HA -0.127 4.421 4.550 -0.005 0.000 0.288 172 Y C 2.059 177.891 175.900 -0.113 0.000 1.146 172 Y CA 1.825 59.864 58.100 -0.101 0.000 1.164 172 Y CB -0.865 37.519 38.460 -0.127 0.000 0.982 172 Y HN 0.108 nan 8.280 nan 0.000 0.515 173 A N 0.314 123.036 122.820 -0.163 0.000 1.902 173 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 173 A C 2.354 179.723 177.584 -0.359 0.000 1.181 173 A CA 1.910 53.792 52.037 -0.257 0.000 0.623 173 A CB -0.783 18.246 19.000 0.049 0.000 0.818 173 A HN 0.507 nan 8.150 nan 0.000 0.443 174 K N -0.643 119.640 120.400 -0.196 0.000 2.057 174 K HA -0.170 4.147 4.320 -0.004 0.000 0.207 174 K C 2.001 178.425 176.600 -0.293 0.000 1.049 174 K CA 1.719 57.856 56.287 -0.250 0.000 0.931 174 K CB -0.419 32.065 32.500 -0.027 0.000 0.714 174 K HN 0.547 nan 8.250 nan 0.000 0.440 175 C N 0.775 119.926 119.300 -0.249 0.000 2.446 175 C HA -0.044 4.413 4.460 -0.004 0.000 0.277 175 C C 2.509 177.271 174.990 -0.379 0.000 1.275 175 C CA 0.429 59.301 59.018 -0.243 0.000 1.727 175 C CB -0.782 26.863 27.740 -0.158 0.000 2.010 175 C HN 0.497 nan 8.230 nan 0.000 0.486 176 L N 0.476 121.357 121.223 -0.571 0.000 2.131 176 L HA -0.137 4.200 4.340 -0.004 0.000 0.210 176 L C 2.819 179.340 176.870 -0.582 0.000 1.092 176 L CA 1.196 55.601 54.840 -0.725 0.000 0.759 176 L CB -0.604 40.921 42.059 -0.890 0.000 0.903 176 L HN 0.258 nan 8.230 nan 0.000 0.435 177 R N 0.672 120.859 120.500 -0.522 0.000 2.096 177 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 177 R C 2.080 178.218 176.300 -0.270 0.000 1.127 177 R CA 1.498 57.332 56.100 -0.444 0.000 0.968 177 R CB -0.488 29.338 30.300 -0.789 0.000 0.861 177 R HN 0.284 nan 8.270 nan 0.000 0.440 178 L N -0.292 120.777 121.223 -0.257 0.000 2.109 178 L HA -0.080 4.257 4.340 -0.004 0.000 0.207 178 L C 2.114 178.894 176.870 -0.150 0.000 1.086 178 L CA 0.616 55.364 54.840 -0.153 0.000 0.760 178 L CB -0.494 41.489 42.059 -0.128 0.000 0.910 178 L HN 0.231 nan 8.230 nan 0.000 0.437 179 L N 0.256 121.332 121.223 -0.245 0.000 2.093 179 L HA -0.058 4.280 4.340 -0.004 0.000 0.208 179 L C 2.593 179.334 176.870 -0.215 0.000 1.085 179 L CA 1.841 56.533 54.840 -0.247 0.000 0.755 179 L CB -0.645 41.175 42.059 -0.399 0.000 0.904 179 L HN 0.106 nan 8.230 nan 0.000 0.435 180 A N -1.316 121.344 122.820 -0.266 0.000 1.902 180 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 180 A C 2.269 179.797 177.584 -0.094 0.000 1.181 180 A CA 2.250 54.178 52.037 -0.182 0.000 0.623 180 A CB -1.238 17.713 19.000 -0.080 0.000 0.818 180 A HN 0.503 nan 8.150 nan 0.000 0.443 181 T N -0.011 114.580 114.554 0.061 0.000 2.720 181 T HA -0.154 4.194 4.350 -0.004 0.000 0.268 181 T C 1.930 176.700 174.700 0.116 0.000 1.037 181 T CA 1.830 64.035 62.100 0.176 0.000 1.144 181 T CB -0.214 68.713 68.868 0.097 0.000 0.864 181 T HN 0.567 nan 8.240 nan 0.000 0.444 182 K N 0.406 120.824 120.400 0.030 0.000 2.032 182 K HA -0.062 4.255 4.320 -0.004 0.000 0.209 182 K C 2.324 178.939 176.600 0.025 0.000 1.048 182 K CA 1.084 57.384 56.287 0.022 0.000 0.927 182 K CB -0.440 32.056 32.500 -0.008 0.000 0.712 182 K HN 0.149 nan 8.250 nan 0.000 0.441 183 V N 0.876 120.776 119.914 -0.023 0.000 2.295 183 V HA -0.224 3.894 4.120 -0.004 0.000 0.246 183 V C 1.984 178.067 176.094 -0.018 0.000 1.049 183 V CA 1.711 63.974 62.300 -0.061 0.000 1.024 183 V CB -0.552 31.196 31.823 -0.124 0.000 0.648 183 V HN 0.230 nan 8.190 nan 0.000 0.447 184 F N 0.534 120.509 119.950 0.042 0.000 2.126 184 F HA -0.245 4.280 4.527 -0.005 0.000 0.299 184 F C 2.559 178.383 175.800 0.040 0.000 1.096 184 F CA 2.068 60.091 58.000 0.038 0.000 1.255 184 F CB -0.215 38.811 39.000 0.043 0.000 0.997 184 F HN 0.081 nan 8.300 nan 0.000 0.479 185 K N 0.901 121.441 120.400 0.234 0.000 2.026 185 K HA -0.181 4.136 4.320 -0.004 0.000 0.208 185 K C 2.227 178.894 176.600 0.112 0.000 1.048 185 K CA 1.350 57.723 56.287 0.143 0.000 0.929 185 K CB -0.360 32.202 32.500 0.103 0.000 0.713 185 K HN 0.180 nan 8.250 nan 0.000 0.439 186 A N 1.420 124.291 122.820 0.085 0.000 1.933 186 A HA -0.088 4.229 4.320 -0.004 0.000 0.218 186 A C 2.141 179.777 177.584 0.087 0.000 1.175 186 A CA 1.257 53.333 52.037 0.066 0.000 0.628 186 A CB -0.537 18.482 19.000 0.033 0.000 0.814 186 A HN 0.361 nan 8.150 nan 0.000 0.444 187 L N -0.617 120.660 121.223 0.089 0.000 2.217 187 L HA -0.103 4.235 4.340 -0.004 0.000 0.211 187 L C 2.733 179.770 176.870 0.279 0.000 1.107 187 L CA 1.092 56.008 54.840 0.128 0.000 0.783 187 L CB -0.320 41.733 42.059 -0.011 0.000 0.919 187 L HN 0.312 nan 8.230 nan 0.000 0.442 188 S N -0.405 115.420 115.700 0.209 0.000 2.355 188 S HA -0.134 4.334 4.470 -0.004 0.000 0.222 188 S C 2.048 176.729 174.600 0.134 0.000 1.031 188 S CA 1.067 59.370 58.200 0.170 0.000 0.993 188 S CB -0.165 63.111 63.200 0.125 0.000 0.859 188 S HN 0.145 nan 8.310 nan 0.000 0.453 189 V N 1.824 121.808 119.914 0.116 0.000 2.407 189 V HA -0.154 3.963 4.120 -0.004 0.000 0.248 189 V C 2.581 178.736 176.094 0.101 0.000 1.055 189 V CA 1.891 64.245 62.300 0.090 0.000 1.049 189 V CB -1.452 30.416 31.823 0.074 0.000 0.662 189 V HN 0.601 nan 8.190 nan 0.000 0.455 190 G N -0.424 108.464 108.800 0.147 0.000 2.432 190 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.219 190 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.219 190 G C 1.392 176.372 174.900 0.134 0.000 1.135 190 G CA 0.575 45.779 45.100 0.173 0.000 0.767 190 G HN 0.521 nan 8.290 nan 0.000 0.550 191 L N 0.246 121.541 121.223 0.119 0.000 2.592 191 L HA 0.282 4.619 4.340 -0.004 0.000 0.227 191 L C 1.909 178.792 176.870 0.022 0.000 1.127 191 L CA 0.347 55.198 54.840 0.019 0.000 0.884 191 L CB 0.063 42.111 42.059 -0.017 0.000 1.065 191 L HN 0.346 nan 8.230 nan 0.000 0.457 192 G N 0.571 109.397 108.800 0.044 0.000 2.136 192 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.242 192 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.242 192 G C 0.110 175.029 174.900 0.032 0.000 0.989 192 G CA -0.016 45.104 45.100 0.033 0.000 0.682 192 G HN 0.240 nan 8.290 nan 0.000 0.522 193 L N -0.075 121.174 121.223 0.043 0.000 2.400 193 L HA 0.576 4.914 4.340 -0.004 0.000 0.264 193 L C 0.711 177.605 176.870 0.041 0.000 1.061 193 L CA -1.319 53.544 54.840 0.038 0.000 0.799 193 L CB 0.494 42.579 42.059 0.044 0.000 1.240 193 L HN -0.045 nan 8.230 nan 0.000 0.461 194 E N 2.158 122.377 120.200 0.032 0.000 2.413 194 E HA 0.009 4.356 4.350 -0.004 0.000 0.263 194 E C -1.565 175.059 176.600 0.041 0.000 1.015 194 E CA -1.665 54.754 56.400 0.031 0.000 0.916 194 E CB 0.343 30.056 29.700 0.022 0.000 0.947 194 E HN 0.334 nan 8.360 nan 0.000 0.440 195 P HA -0.197 nan 4.420 nan 0.000 0.217 195 P C 0.094 177.428 177.300 0.058 0.000 1.151 195 P CA 1.400 64.533 63.100 0.056 0.000 0.849 195 P CB 0.377 32.106 31.700 0.048 0.000 0.787 196 D N -1.503 118.920 120.400 0.038 0.000 2.340 196 D HA -0.002 4.635 4.640 -0.004 0.000 0.220 196 D C 1.974 178.274 176.300 0.001 0.000 1.039 196 D CA 0.149 54.165 54.000 0.026 0.000 0.866 196 D CB -0.411 40.399 40.800 0.017 0.000 0.913 196 D HN 0.023 nan 8.370 nan 0.000 0.523 197 R N 0.806 121.312 120.500 0.010 0.000 2.070 197 R HA -0.020 4.318 4.340 -0.004 0.000 0.233 197 R C 2.005 178.279 176.300 -0.042 0.000 1.137 197 R CA 1.161 57.257 56.100 -0.007 0.000 0.945 197 R CB -0.736 29.571 30.300 0.013 0.000 0.845 197 R HN 0.143 nan 8.270 nan 0.000 0.430 198 L N 0.118 121.326 121.223 -0.026 0.000 2.046 198 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 198 L C 2.572 179.223 176.870 -0.365 0.000 1.077 198 L CA 1.919 56.700 54.840 -0.098 0.000 0.747 198 L CB -0.574 41.518 42.059 0.056 0.000 0.896 198 L HN 0.417 nan 8.230 nan 0.000 0.432 199 E N 0.543 120.478 120.200 -0.441 0.000 2.110 199 E HA -0.273 4.074 4.350 -0.004 0.000 0.193 199 E C 2.236 178.637 176.600 -0.331 0.000 0.988 199 E CA 1.127 57.135 56.400 -0.654 0.000 0.804 199 E CB 0.109 29.619 29.700 -0.315 0.000 0.745 199 E HN 0.279 nan 8.360 nan 0.000 0.458 200 K N 0.315 120.606 120.400 -0.181 0.000 2.057 200 K HA -0.168 4.150 4.320 -0.004 0.000 0.207 200 K C 1.868 178.399 176.600 -0.116 0.000 1.049 200 K CA 1.374 57.595 56.287 -0.109 0.000 0.931 200 K CB 0.093 32.556 32.500 -0.062 0.000 0.714 200 K HN 0.065 nan 8.250 nan 0.000 0.440 201 E N 0.339 120.461 120.200 -0.130 0.000 2.268 201 E HA -0.116 4.231 4.350 -0.004 0.000 0.195 201 E C 1.647 178.173 176.600 -0.124 0.000 0.995 201 E CA 1.157 57.495 56.400 -0.104 0.000 0.836 201 E CB 0.150 29.800 29.700 -0.084 0.000 0.763 201 E HN 0.361 nan 8.360 nan 0.000 0.491 202 V N -3.856 115.937 119.914 -0.201 0.000 3.444 202 V HA 0.559 4.676 4.120 -0.004 0.000 0.308 202 V C 1.139 177.153 176.094 -0.134 0.000 1.371 202 V CA 0.545 62.739 62.300 -0.178 0.000 1.141 202 V CB 0.226 31.910 31.823 -0.232 0.000 1.037 202 V HN 0.198 nan 8.190 nan 0.000 0.433 203 G N -1.200 107.534 108.800 -0.110 0.000 2.316 203 G HA2 0.206 4.164 3.960 -0.004 0.000 0.203 203 G HA3 0.206 4.164 3.960 -0.004 0.000 0.203 203 G C 1.262 176.135 174.900 -0.045 0.000 0.999 203 G CA 0.162 45.224 45.100 -0.062 0.000 0.649 203 G HN 2.131 nan 8.290 nan 0.000 0.489 204 G N -0.314 108.444 108.800 -0.070 0.000 2.697 204 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.240 204 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.240 204 G C 0.982 175.899 174.900 0.030 0.000 1.346 204 G CA 0.162 45.244 45.100 -0.030 0.000 0.887 204 G HN 1.143 nan 8.290 nan 0.000 0.569 205 L N 1.100 122.354 121.223 0.052 0.000 2.127 205 L HA -0.091 4.247 4.340 -0.004 0.000 0.211 205 L C 3.049 179.972 176.870 0.087 0.000 1.089 205 L CA 2.340 57.240 54.840 0.100 0.000 0.757 205 L CB -0.429 41.684 42.059 0.091 0.000 0.899 205 L HN 0.830 nan 8.230 nan 0.000 0.434 206 E N -0.314 119.911 120.200 0.043 0.000 2.112 206 E HA -0.165 4.182 4.350 -0.004 0.000 0.190 206 E C 1.346 177.956 176.600 0.017 0.000 0.979 206 E CA 0.965 57.378 56.400 0.021 0.000 0.814 206 E CB -0.158 29.548 29.700 0.009 0.000 0.762 206 E HN 0.500 nan 8.360 nan 0.000 0.460 207 E N 0.442 120.654 120.200 0.019 0.000 2.465 207 E HA 0.144 4.492 4.350 -0.004 0.000 0.209 207 E C 0.560 177.173 176.600 0.021 0.000 0.951 207 E CA -0.420 55.988 56.400 0.014 0.000 0.997 207 E CB 0.197 29.897 29.700 -0.001 0.000 1.025 207 E HN 0.111 nan 8.360 nan 0.000 0.500 208 L N 2.214 123.462 121.223 0.041 0.000 2.455 208 L HA 0.101 4.439 4.340 -0.004 0.000 0.272 208 L C -0.425 176.514 176.870 0.115 0.000 1.174 208 L CA 0.297 55.174 54.840 0.061 0.000 0.869 208 L CB 0.217 42.337 42.059 0.101 0.000 1.130 208 L HN -0.098 nan 8.230 nan 0.000 0.474 209 L N 6.181 127.460 121.223 0.092 0.000 2.325 209 L HA 0.477 4.815 4.340 -0.004 0.000 0.278 209 L C -0.678 176.294 176.870 0.170 0.000 1.023 209 L CA -0.754 54.164 54.840 0.132 0.000 0.811 209 L CB 1.537 43.651 42.059 0.091 0.000 1.249 209 L HN 0.512 nan 8.230 nan 0.000 0.431 210 L N 3.413 124.761 121.223 0.208 0.000 2.305 210 L HA 0.433 4.770 4.340 -0.004 0.000 0.284 210 L C -0.557 176.389 176.870 0.127 0.000 1.013 210 L CA -0.661 54.283 54.840 0.172 0.000 0.819 210 L CB 1.597 43.735 42.059 0.132 0.000 1.227 210 L HN 0.546 nan 8.230 nan 0.000 0.417 211 Q N 3.634 123.519 119.800 0.142 0.000 2.293 211 Q HA 0.478 4.816 4.340 -0.004 0.000 0.261 211 Q C -0.699 175.288 176.000 -0.020 0.000 0.960 211 Q CA -0.766 55.046 55.803 0.014 0.000 0.882 211 Q CB 3.006 31.891 28.738 0.245 0.000 1.275 211 Q HN 0.492 nan 8.270 nan 0.000 0.445 212 M N 2.415 121.826 119.600 -0.315 0.000 2.238 212 M HA 0.322 4.800 4.480 -0.004 0.000 0.350 212 M C -1.127 175.127 176.300 -0.077 0.000 1.138 212 M CA 0.102 55.254 55.300 -0.247 0.000 1.040 212 M CB 0.953 33.252 32.600 -0.502 0.000 1.639 212 M HN 0.389 nan 8.290 nan 0.000 0.451 213 K N 6.240 126.735 120.400 0.159 0.000 2.535 213 K HA 0.493 4.810 4.320 -0.004 0.000 0.253 213 K C -1.733 174.984 176.600 0.195 0.000 0.953 213 K CA -0.368 56.131 56.287 0.354 0.000 0.863 213 K CB 0.877 33.722 32.500 0.577 0.000 1.111 213 K HN 0.863 nan 8.250 nan 0.000 0.431 214 I N 4.048 124.752 120.570 0.224 0.000 2.325 214 I HA 0.169 4.337 4.170 -0.004 0.000 0.291 214 I C -0.168 175.928 176.117 -0.034 0.000 1.019 214 I CA -0.775 60.508 61.300 -0.028 0.000 1.302 214 I CB 0.971 39.037 38.000 0.110 0.000 1.401 214 I HN 0.440 nan 8.210 nan 0.000 0.485 215 N N 6.425 124.974 118.700 -0.252 0.000 2.425 215 N HA 0.225 4.963 4.740 -0.004 0.000 0.268 215 N C -1.206 173.890 175.510 -0.690 0.000 0.991 215 N CA -0.383 52.448 53.050 -0.366 0.000 0.931 215 N CB 1.925 40.262 38.487 -0.249 0.000 1.130 215 N HN 0.473 nan 8.380 nan 0.000 0.493 216 Y N 2.617 122.362 120.300 -0.925 0.000 2.328 216 Y HA 0.327 4.874 4.550 -0.005 0.000 0.333 216 Y C -1.324 174.165 175.900 -0.684 0.000 0.958 216 Y CA -0.878 56.680 58.100 -0.903 0.000 1.167 216 Y CB 0.578 38.240 38.460 -1.329 0.000 1.151 216 Y HN 0.395 nan 8.280 nan 0.000 0.470 217 Y N 7.916 127.885 120.300 -0.552 0.000 2.575 217 Y HA 0.426 4.974 4.550 -0.004 0.000 0.326 217 Y C -2.302 173.410 175.900 -0.313 0.000 0.979 217 Y CA -2.713 55.240 58.100 -0.245 0.000 1.286 217 Y CB 0.747 39.153 38.460 -0.090 0.000 1.093 217 Y HN 0.574 nan 8.280 nan 0.000 0.501 218 P HA 0.050 nan 4.420 nan 0.000 0.271 218 P C -0.462 177.024 177.300 0.310 0.000 1.233 218 P CA -0.542 62.579 63.100 0.035 0.000 0.789 218 P CB 0.822 32.589 31.700 0.112 0.000 0.951 219 K N 0.048 120.581 120.400 0.221 0.000 2.380 219 K HA 0.191 4.508 4.320 -0.004 0.000 0.267 219 K C -0.163 176.599 176.600 0.269 0.000 0.990 219 K CA 0.175 56.570 56.287 0.179 0.000 0.946 219 K CB 0.070 32.643 32.500 0.121 0.000 0.937 219 K HN 0.438 nan 8.250 nan 0.000 0.491 220 C N 4.270 123.529 119.300 -0.069 0.000 2.408 220 C HA 0.395 4.852 4.460 -0.004 0.000 0.321 220 C C -1.458 173.323 174.990 -0.348 0.000 1.245 220 C CA -2.127 56.564 59.018 -0.544 0.000 1.523 220 C CB 0.878 27.907 27.740 -1.186 0.000 2.178 220 C HN 0.719 nan 8.230 nan 0.000 0.488 221 P HA -0.036 nan 4.420 nan 0.000 0.229 221 P C -0.073 177.116 177.300 -0.184 0.000 1.160 221 P CA 1.309 64.311 63.100 -0.163 0.000 0.777 221 P CB 0.280 31.931 31.700 -0.083 0.000 0.814 222 Q N 0.144 119.771 119.800 -0.287 0.000 3.230 222 Q HA 0.192 4.529 4.340 -0.004 0.000 0.303 222 Q C -1.954 173.879 176.000 -0.278 0.000 0.884 222 Q CA -1.592 54.081 55.803 -0.217 0.000 0.859 222 Q CB 1.431 30.070 28.738 -0.166 0.000 1.432 222 Q HN 0.192 nan 8.270 nan 0.000 0.403 223 P HA -0.230 nan 4.420 nan 0.000 0.221 223 P C 0.951 178.134 177.300 -0.195 0.000 1.145 223 P CA 1.296 64.229 63.100 -0.278 0.000 0.795 223 P CB 0.371 31.938 31.700 -0.221 0.000 0.775 224 E N 0.624 120.737 120.200 -0.144 0.000 2.418 224 E HA -0.077 4.271 4.350 -0.004 0.000 0.197 224 E C 1.688 178.229 176.600 -0.099 0.000 1.026 224 E CA 0.638 56.974 56.400 -0.107 0.000 0.862 224 E CB -0.847 28.809 29.700 -0.073 0.000 0.799 224 E HN 0.342 nan 8.360 nan 0.000 0.518 225 L N 0.141 121.296 121.223 -0.112 0.000 2.590 225 L HA 0.390 4.727 4.340 -0.004 0.000 0.227 225 L C 1.155 177.988 176.870 -0.062 0.000 1.099 225 L CA 0.184 54.977 54.840 -0.078 0.000 0.872 225 L CB 0.263 42.284 42.059 -0.064 0.000 1.088 225 L HN 0.060 nan 8.230 nan 0.000 0.479 226 A N 0.164 122.925 122.820 -0.098 0.000 2.387 226 A HA 0.841 5.158 4.320 -0.004 0.000 0.298 226 A C -1.027 176.531 177.584 -0.042 0.000 1.165 226 A CA -0.449 51.570 52.037 -0.030 0.000 0.814 226 A CB 1.580 20.555 19.000 -0.041 0.000 1.357 226 A HN 0.030 nan 8.150 nan 0.000 0.443 227 L N -0.008 121.240 121.223 0.041 0.000 2.381 227 L HA 0.487 4.825 4.340 -0.004 0.000 0.268 227 L C 1.412 178.366 176.870 0.140 0.000 0.997 227 L CA -0.601 54.244 54.840 0.009 0.000 0.818 227 L CB 2.326 44.366 42.059 -0.031 0.000 1.310 227 L HN 0.961 nan 8.230 nan 0.000 0.416 228 G N 1.640 110.503 108.800 0.105 0.000 2.394 228 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.215 228 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.215 228 G C 0.208 175.317 174.900 0.348 0.000 1.165 228 G CA 0.629 45.912 45.100 0.305 0.000 0.784 228 G HN 0.300 nan 8.290 nan 0.000 0.535 229 V N 0.798 120.821 119.914 0.181 0.000 2.808 229 V HA 0.450 4.568 4.120 -0.004 0.000 0.308 229 V C -0.646 175.493 176.094 0.074 0.000 1.099 229 V CA -1.124 61.263 62.300 0.144 0.000 0.920 229 V CB 1.999 33.927 31.823 0.175 0.000 1.014 229 V HN 0.476 nan 8.190 nan 0.000 0.425 230 E N 5.754 125.979 120.200 0.042 0.000 2.409 230 E HA 0.351 4.698 4.350 -0.004 0.000 0.257 230 E C 0.145 176.813 176.600 0.112 0.000 1.150 230 E CA 0.105 56.522 56.400 0.027 0.000 0.942 230 E CB 1.324 31.022 29.700 -0.003 0.000 0.979 230 E HN 1.080 nan 8.360 nan 0.000 0.447 231 A N 2.969 125.818 122.820 0.049 0.000 2.524 231 A HA 0.266 4.583 4.320 -0.004 0.000 0.250 231 A C 0.237 177.884 177.584 0.105 0.000 1.078 231 A CA 0.288 52.387 52.037 0.104 0.000 0.761 231 A CB -0.417 18.677 19.000 0.156 0.000 1.012 231 A HN 0.871 nan 8.150 nan 0.000 0.500 232 H N -0.017 118.997 119.070 -0.093 0.000 2.967 232 H HA 0.665 5.219 4.556 -0.004 0.000 0.318 232 H C -1.032 174.196 175.328 -0.167 0.000 1.375 232 H CA -0.120 55.846 56.048 -0.136 0.000 1.132 232 H CB 0.622 30.273 29.762 -0.184 0.000 1.848 232 H HN 0.709 nan 8.280 nan 0.000 0.524 233 T N -0.526 113.994 114.554 -0.058 0.000 2.885 233 T HA 0.327 4.674 4.350 -0.004 0.000 0.285 233 T C -0.546 174.273 174.700 0.199 0.000 1.019 233 T CA -0.874 61.243 62.100 0.029 0.000 1.010 233 T CB 1.769 70.722 68.868 0.141 0.000 1.022 233 T HN 0.418 nan 8.240 nan 0.000 0.466 234 D N 1.450 122.013 120.400 0.271 0.000 2.389 234 D HA 0.223 4.861 4.640 -0.004 0.000 0.247 234 D C 1.574 178.004 176.300 0.216 0.000 1.128 234 D CA -0.504 53.650 54.000 0.258 0.000 0.884 234 D CB 1.522 42.485 40.800 0.272 0.000 1.194 234 D HN 0.527 nan 8.370 nan 0.000 0.441 235 V N 0.257 120.279 119.914 0.179 0.000 3.541 235 V HA 0.004 4.122 4.120 -0.004 0.000 0.267 235 V C 0.966 177.319 176.094 0.432 0.000 1.213 235 V CA 0.204 62.673 62.300 0.281 0.000 1.149 235 V CB -0.844 31.069 31.823 0.151 0.000 0.822 235 V HN 0.421 nan 8.190 nan 0.000 0.462 236 S N 0.908 116.818 115.700 0.350 0.000 2.634 236 S HA 0.591 5.058 4.470 -0.004 0.000 0.254 236 S C 1.418 176.152 174.600 0.224 0.000 1.299 236 S CA 0.156 58.541 58.200 0.308 0.000 0.974 236 S CB 1.084 64.491 63.200 0.345 0.000 1.001 236 S HN 0.810 nan 8.310 nan 0.000 0.584 237 A N 0.081 123.016 122.820 0.191 0.000 1.861 237 A HA 0.462 4.780 4.320 -0.004 0.000 0.212 237 A C 0.770 178.457 177.584 0.172 0.000 1.199 237 A CA 0.414 52.583 52.037 0.219 0.000 0.613 237 A CB -0.551 18.652 19.000 0.337 0.000 0.846 237 A HN 0.704 nan 8.150 nan 0.000 0.446 238 L N -1.333 119.958 121.223 0.113 0.000 2.376 238 L HA 0.524 4.862 4.340 -0.004 0.000 0.258 238 L C -1.211 175.612 176.870 -0.077 0.000 1.013 238 L CA -0.676 54.095 54.840 -0.115 0.000 0.822 238 L CB 2.696 44.521 42.059 -0.390 0.000 1.388 238 L HN -0.015 nan 8.230 nan 0.000 0.413 239 T N 0.882 115.298 114.554 -0.231 0.000 2.881 239 T HA 0.633 4.980 4.350 -0.004 0.000 0.290 239 T C -1.115 173.349 174.700 -0.394 0.000 1.000 239 T CA -0.395 61.636 62.100 -0.116 0.000 0.978 239 T CB 1.157 70.106 68.868 0.136 0.000 0.997 239 T HN 0.131 nan 8.240 nan 0.000 0.443 240 F N 2.628 122.548 119.950 -0.051 0.000 2.467 240 F HA 0.701 5.226 4.527 -0.004 0.000 0.336 240 F C -0.245 175.546 175.800 -0.015 0.000 1.123 240 F CA -0.994 56.976 58.000 -0.050 0.000 0.964 240 F CB 1.152 40.092 39.000 -0.100 0.000 1.136 240 F HN 0.322 nan 8.300 nan 0.000 0.447 241 I N 4.134 124.811 120.570 0.179 0.000 2.545 241 I HA 0.454 4.621 4.170 -0.004 0.000 0.292 241 I C -0.841 175.392 176.117 0.193 0.000 1.040 241 I CA -0.426 60.981 61.300 0.180 0.000 1.068 241 I CB 1.926 40.023 38.000 0.162 0.000 1.251 241 I HN 0.385 nan 8.210 nan 0.000 0.424 242 L N 4.351 125.722 121.223 0.248 0.000 2.334 242 L HA 0.862 5.199 4.340 -0.004 0.000 0.272 242 L C 0.148 177.242 176.870 0.373 0.000 1.020 242 L CA -0.650 54.309 54.840 0.199 0.000 0.812 242 L CB 1.352 43.412 42.059 0.002 0.000 1.264 242 L HN 0.855 nan 8.230 nan 0.000 0.439 243 H N 0.092 119.340 119.070 0.297 0.000 2.894 243 H HA 0.390 4.943 4.556 -0.004 0.000 0.368 243 H C -0.213 175.319 175.328 0.339 0.000 1.181 243 H CA -0.683 55.575 56.048 0.350 0.000 1.146 243 H CB 1.336 31.228 29.762 0.216 0.000 1.839 243 H HN 0.711 nan 8.280 nan 0.000 0.557 244 N N 1.265 120.185 118.700 0.367 0.000 2.378 244 N HA 0.037 4.775 4.740 -0.004 0.000 0.243 244 N C 0.358 175.972 175.510 0.174 0.000 1.137 244 N CA 0.352 53.575 53.050 0.289 0.000 0.862 244 N CB -0.069 38.624 38.487 0.343 0.000 1.116 244 N HN 0.742 nan 8.380 nan 0.000 0.499 245 M N -1.747 117.939 119.600 0.143 0.000 2.899 245 M HA -0.161 4.316 4.480 -0.004 0.000 0.195 245 M C -1.064 175.304 176.300 0.113 0.000 0.603 245 M CA 0.336 55.700 55.300 0.106 0.000 0.712 245 M CB -2.478 30.173 32.600 0.085 0.000 2.569 245 M HN 0.072 nan 8.290 nan 0.000 0.406 246 V N 2.574 122.556 119.914 0.114 0.000 2.398 246 V HA 0.473 4.590 4.120 -0.004 0.000 0.286 246 V C -1.445 174.665 176.094 0.027 0.000 1.026 246 V CA -1.151 61.213 62.300 0.107 0.000 0.868 246 V CB 1.852 33.734 31.823 0.098 0.000 0.982 246 V HN 0.080 nan 8.190 nan 0.000 0.443 247 P HA 0.345 nan 4.420 nan 0.000 0.272 247 P C 0.431 177.621 177.300 -0.183 0.000 1.230 247 P CA 0.282 63.329 63.100 -0.087 0.000 0.788 247 P CB 1.648 33.286 31.700 -0.104 0.000 0.949 248 G N 0.396 109.112 108.800 -0.140 0.000 4.103 248 G HA2 -0.040 3.917 3.960 -0.004 0.000 0.163 248 G HA3 -0.040 3.917 3.960 -0.004 0.000 0.163 248 G C -0.400 174.431 174.900 -0.115 0.000 0.840 248 G CA -0.190 44.789 45.100 -0.200 0.000 0.905 248 G HN 0.539 nan 8.290 nan 0.000 0.377 249 L N 2.488 123.698 121.223 -0.021 0.000 2.455 249 L HA 0.602 4.939 4.340 -0.004 0.000 0.272 249 L C -0.081 176.861 176.870 0.121 0.000 1.174 249 L CA 0.275 55.162 54.840 0.078 0.000 0.869 249 L CB 0.708 42.840 42.059 0.123 0.000 1.130 249 L HN 0.323 nan 8.230 nan 0.000 0.474 250 Q N 4.906 124.826 119.800 0.200 0.000 2.394 250 Q HA 0.609 4.946 4.340 -0.004 0.000 0.273 250 Q C -1.603 174.756 176.000 0.599 0.000 1.089 250 Q CA -1.015 54.992 55.803 0.341 0.000 0.812 250 Q CB 2.521 31.419 28.738 0.267 0.000 1.353 250 Q HN 0.451 nan 8.270 nan 0.000 0.438 251 L N 1.713 123.314 121.223 0.630 0.000 2.365 251 L HA 0.470 4.807 4.340 -0.004 0.000 0.273 251 L C -0.806 176.264 176.870 0.332 0.000 1.000 251 L CA -0.489 54.682 54.840 0.551 0.000 0.819 251 L CB 0.943 43.286 42.059 0.474 0.000 1.284 251 L HN 0.652 nan 8.230 nan 0.000 0.418 252 F N 4.196 123.985 119.950 -0.268 0.000 2.334 252 F HA 0.347 4.873 4.527 -0.003 0.000 0.365 252 F C -0.691 174.916 175.800 -0.322 0.000 1.124 252 F CA -0.572 56.954 58.000 -0.790 0.000 1.166 252 F CB 0.240 38.500 39.000 -1.234 0.000 1.355 252 F HN 0.339 nan 8.300 nan 0.000 0.532 253 Y N 4.467 124.370 120.300 -0.661 0.000 2.376 253 Y HA 0.323 4.870 4.550 -0.004 0.000 0.340 253 Y C 0.389 175.865 175.900 -0.705 0.000 0.965 253 Y CA -1.121 56.562 58.100 -0.696 0.000 1.078 253 Y CB 0.891 38.840 38.460 -0.852 0.000 1.193 253 Y HN 0.710 nan 8.280 nan 0.000 0.452 254 E N 4.057 123.583 120.200 -1.124 0.000 2.328 254 E HA -0.278 4.069 4.350 -0.004 0.000 0.233 254 E C 0.977 177.172 176.600 -0.674 0.000 1.219 254 E CA 0.915 56.821 56.400 -0.823 0.000 0.717 254 E CB -1.361 27.909 29.700 -0.718 0.000 1.210 254 E HN 1.215 nan 8.360 nan 0.000 0.381 255 G N -0.088 108.120 108.800 -0.986 0.000 2.155 255 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.257 255 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.257 255 G C 0.090 174.466 174.900 -0.874 0.000 0.983 255 G CA 1.013 45.521 45.100 -0.987 0.000 0.676 255 G HN 0.299 nan 8.290 nan 0.000 0.528 256 K N -1.462 118.394 120.400 -0.907 0.000 2.469 256 K HA 0.452 4.770 4.320 -0.004 0.000 0.254 256 K C -1.020 175.417 176.600 -0.273 0.000 0.939 256 K CA -1.015 55.060 56.287 -0.353 0.000 0.812 256 K CB 1.550 33.976 32.500 -0.124 0.000 1.301 256 K HN 0.104 nan 8.250 nan 0.000 0.433 257 W N 2.189 123.600 121.300 0.185 0.000 2.358 257 W HA 0.273 4.931 4.660 -0.004 0.000 0.307 257 W C -0.210 176.407 176.519 0.164 0.000 1.203 257 W CA -0.548 56.941 57.345 0.239 0.000 1.279 257 W CB 0.872 30.468 29.460 0.227 0.000 1.264 257 W HN 0.057 nan 8.180 nan 0.000 0.474 258 V N 3.883 124.045 119.914 0.414 0.000 2.532 258 V HA 0.396 4.514 4.120 -0.004 0.000 0.295 258 V C 0.258 176.534 176.094 0.303 0.000 1.041 258 V CA -0.678 61.814 62.300 0.320 0.000 0.926 258 V CB 1.673 33.707 31.823 0.352 0.000 0.992 258 V HN 0.385 nan 8.190 nan 0.000 0.457 259 T N 3.988 118.663 114.554 0.202 0.000 2.795 259 T HA 0.595 4.942 4.350 -0.004 0.000 0.282 259 T C 0.203 174.969 174.700 0.111 0.000 0.980 259 T CA -0.205 61.982 62.100 0.145 0.000 1.012 259 T CB 1.397 70.317 68.868 0.088 0.000 0.936 259 T HN 0.926 nan 8.240 nan 0.000 0.457 260 A N 4.004 126.889 122.820 0.107 0.000 2.401 260 A HA 0.434 4.752 4.320 -0.004 0.000 0.259 260 A C 0.344 177.989 177.584 0.102 0.000 1.103 260 A CA -0.388 51.715 52.037 0.109 0.000 0.789 260 A CB 0.156 19.219 19.000 0.104 0.000 1.035 260 A HN 0.802 nan 8.150 nan 0.000 0.491 261 K N 0.881 121.335 120.400 0.090 0.000 2.098 261 K HA 0.353 4.671 4.320 -0.004 0.000 0.261 261 K C -0.871 175.702 176.600 -0.045 0.000 0.987 261 K CA -0.477 55.814 56.287 0.008 0.000 0.916 261 K CB 1.198 33.673 32.500 -0.042 0.000 1.039 261 K HN 0.657 nan 8.250 nan 0.000 0.455 262 C N 2.862 122.137 119.300 -0.042 0.000 2.218 262 C HA 0.156 4.613 4.460 -0.004 0.000 0.353 262 C C 0.229 175.142 174.990 -0.129 0.000 1.070 262 C CA -1.010 57.979 59.018 -0.048 0.000 1.497 262 C CB -1.367 26.382 27.740 0.016 0.000 1.951 262 C HN 0.384 nan 8.230 nan 0.000 0.493 263 V N 6.226 125.970 119.914 -0.283 0.000 2.370 263 V HA 0.134 4.252 4.120 -0.004 0.000 0.257 263 V C -1.874 174.151 176.094 -0.115 0.000 1.064 263 V CA -1.037 61.101 62.300 -0.270 0.000 0.975 263 V CB 0.083 31.602 31.823 -0.506 0.000 1.067 263 V HN 0.636 nan 8.190 nan 0.000 0.485 264 P HA 0.006 nan 4.420 nan 0.000 0.261 264 P C 0.428 177.727 177.300 -0.001 0.000 1.165 264 P CA 0.662 63.747 63.100 -0.025 0.000 0.759 264 P CB 0.177 31.861 31.700 -0.027 0.000 0.772 265 D N -0.735 119.680 120.400 0.025 0.000 2.946 265 D HA -0.148 4.490 4.640 -0.004 0.000 0.202 265 D C 0.302 176.712 176.300 0.183 0.000 1.068 265 D CA 1.605 55.648 54.000 0.072 0.000 1.011 265 D CB -1.432 39.391 40.800 0.039 0.000 1.105 265 D HN 0.569 nan 8.370 nan 0.000 0.425 266 S N -0.111 115.668 115.700 0.132 0.000 2.655 266 S HA 0.667 5.135 4.470 -0.004 0.000 0.265 266 S C 0.333 175.008 174.600 0.125 0.000 1.240 266 S CA -0.643 57.670 58.200 0.188 0.000 0.986 266 S CB 2.033 65.318 63.200 0.142 0.000 0.985 266 S HN 0.240 nan 8.310 nan 0.000 0.562 267 I N 1.080 121.712 120.570 0.104 0.000 2.499 267 I HA 0.293 4.460 4.170 -0.004 0.000 0.288 267 I C -0.944 175.217 176.117 0.075 0.000 1.048 267 I CA -1.059 60.264 61.300 0.039 0.000 1.062 267 I CB 2.172 40.114 38.000 -0.097 0.000 1.238 267 I HN 0.413 nan 8.210 nan 0.000 0.426 268 V N 6.775 126.719 119.914 0.049 0.000 2.614 268 V HA 0.269 4.386 4.120 -0.004 0.000 0.291 268 V C 0.168 176.192 176.094 -0.116 0.000 1.049 268 V CA 0.065 62.304 62.300 -0.101 0.000 1.038 268 V CB 1.350 33.094 31.823 -0.131 0.000 0.980 268 V HN 0.666 nan 8.190 nan 0.000 0.481 269 M N 5.048 124.499 119.600 -0.248 0.000 2.326 269 M HA 0.486 4.964 4.480 -0.004 0.000 0.306 269 M C -1.276 174.794 176.300 -0.384 0.000 1.054 269 M CA -0.463 54.628 55.300 -0.349 0.000 0.922 269 M CB 1.483 33.865 32.600 -0.364 0.000 1.632 269 M HN 0.694 nan 8.290 nan 0.000 0.436 270 H N 4.508 123.395 119.070 -0.306 0.000 2.492 270 H HA 0.436 4.990 4.556 -0.004 0.000 0.345 270 H C -0.673 174.549 175.328 -0.177 0.000 1.136 270 H CA -0.613 55.320 56.048 -0.193 0.000 1.202 270 H CB 2.058 31.743 29.762 -0.128 0.000 1.524 270 H HN 0.548 nan 8.280 nan 0.000 0.506 271 I N 2.277 122.868 120.570 0.035 0.000 2.474 271 I HA 0.118 4.286 4.170 -0.004 0.000 0.287 271 I C 1.257 177.452 176.117 0.131 0.000 1.048 271 I CA 0.202 61.521 61.300 0.031 0.000 1.383 271 I CB 0.906 38.940 38.000 0.056 0.000 1.412 271 I HN 0.619 nan 8.210 nan 0.000 0.531 272 G N 3.951 112.829 108.800 0.130 0.000 2.601 272 G HA2 0.280 4.238 3.960 -0.004 0.000 0.317 272 G HA3 0.280 4.238 3.960 -0.004 0.000 0.317 272 G C 0.423 175.408 174.900 0.142 0.000 1.246 272 G CA -0.308 44.892 45.100 0.166 0.000 1.012 272 G HN 0.559 nan 8.290 nan 0.000 0.494 273 D N -0.311 120.177 120.400 0.147 0.000 2.182 273 D HA -0.107 4.530 4.640 -0.004 0.000 0.201 273 D C 2.548 178.797 176.300 -0.084 0.000 0.986 273 D CA 1.678 55.710 54.000 0.054 0.000 0.847 273 D CB -0.196 40.684 40.800 0.133 0.000 0.942 273 D HN 0.321 nan 8.370 nan 0.000 0.467 274 T N 0.700 115.259 114.554 0.009 0.000 2.746 274 T HA -0.056 4.291 4.350 -0.004 0.000 0.267 274 T C 2.118 176.807 174.700 -0.019 0.000 1.039 274 T CA 0.547 62.634 62.100 -0.022 0.000 1.142 274 T CB -0.125 68.785 68.868 0.070 0.000 0.866 274 T HN 0.156 nan 8.240 nan 0.000 0.444 275 L N 0.412 121.675 121.223 0.066 0.000 2.179 275 L HA 0.041 4.378 4.340 -0.004 0.000 0.208 275 L C 2.740 179.670 176.870 0.101 0.000 1.096 275 L CA 1.026 55.940 54.840 0.124 0.000 0.779 275 L CB -0.392 41.794 42.059 0.212 0.000 0.922 275 L HN 0.343 nan 8.230 nan 0.000 0.443 276 E N 1.017 121.248 120.200 0.052 0.000 2.077 276 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 276 E C 2.262 178.771 176.600 -0.151 0.000 0.989 276 E CA 1.253 57.679 56.400 0.043 0.000 0.800 276 E CB 0.026 29.770 29.700 0.073 0.000 0.746 276 E HN 0.441 nan 8.360 nan 0.000 0.452 277 I N 0.780 121.074 120.570 -0.460 0.000 2.202 277 I HA -0.287 3.880 4.170 -0.004 0.000 0.242 277 I C 2.412 178.382 176.117 -0.245 0.000 1.091 277 I CA 0.900 61.743 61.300 -0.762 0.000 1.368 277 I CB -0.183 37.359 38.000 -0.763 0.000 1.058 277 I HN 0.194 nan 8.210 nan 0.000 0.410 278 L N 0.321 121.466 121.223 -0.130 0.000 2.083 278 L HA -0.185 4.152 4.340 -0.004 0.000 0.209 278 L C 2.335 179.204 176.870 -0.002 0.000 1.083 278 L CA 1.591 56.407 54.840 -0.040 0.000 0.752 278 L CB -0.587 41.466 42.059 -0.010 0.000 0.899 278 L HN 0.372 nan 8.230 nan 0.000 0.433 279 S N -1.445 114.263 115.700 0.012 0.000 2.671 279 S HA 0.009 4.477 4.470 -0.004 0.000 0.220 279 S C 0.870 175.477 174.600 0.012 0.000 0.951 279 S CA -0.035 58.153 58.200 -0.021 0.000 0.932 279 S CB -0.384 62.756 63.200 -0.101 0.000 0.777 279 S HN 0.518 nan 8.310 nan 0.000 0.508 280 N N 1.230 119.986 118.700 0.093 0.000 2.727 280 N HA -0.188 4.549 4.740 -0.004 0.000 0.249 280 N C 0.879 176.522 175.510 0.222 0.000 1.048 280 N CA 1.196 54.366 53.050 0.199 0.000 0.714 280 N CB -1.635 36.913 38.487 0.102 0.000 0.959 280 N HN 1.144 nan 8.380 nan 0.000 0.544 281 G N -1.437 107.550 108.800 0.312 0.000 2.199 281 G HA2 -0.385 3.572 3.960 -0.004 0.000 0.254 281 G HA3 -0.385 3.572 3.960 -0.004 0.000 0.254 281 G C 1.095 176.063 174.900 0.113 0.000 0.982 281 G CA 0.857 46.108 45.100 0.253 0.000 0.632 281 G HN 0.585 nan 8.290 nan 0.000 0.529 282 K N -0.608 119.804 120.400 0.020 0.000 1.985 282 K HA 0.023 4.340 4.320 -0.004 0.000 0.210 282 K C 0.873 177.475 176.600 0.003 0.000 1.047 282 K CA 1.073 57.313 56.287 -0.079 0.000 0.932 282 K CB -0.064 32.273 32.500 -0.272 0.000 0.716 282 K HN 0.486 nan 8.250 nan 0.000 0.439 283 Y N 1.794 122.145 120.300 0.085 0.000 2.335 283 Y HA 0.067 4.615 4.550 -0.004 0.000 0.331 283 Y C 0.412 176.372 175.900 0.100 0.000 1.094 283 Y CA -0.928 57.224 58.100 0.086 0.000 1.253 283 Y CB 0.724 39.232 38.460 0.079 0.000 1.203 283 Y HN -0.163 nan 8.280 nan 0.000 0.508 284 K N 2.240 122.808 120.400 0.280 0.000 2.183 284 K HA 0.208 4.525 4.320 -0.004 0.000 0.274 284 K C -0.485 176.237 176.600 0.202 0.000 1.009 284 K CA -0.485 55.928 56.287 0.210 0.000 0.888 284 K CB 1.899 34.502 32.500 0.172 0.000 1.078 284 K HN 0.477 nan 8.250 nan 0.000 0.459 285 S N 4.096 119.917 115.700 0.202 0.000 2.434 285 S HA 0.326 4.793 4.470 -0.004 0.000 0.318 285 S C 0.006 174.741 174.600 0.225 0.000 1.062 285 S CA -0.740 57.588 58.200 0.213 0.000 1.116 285 S CB -0.184 63.134 63.200 0.198 0.000 0.977 285 S HN 0.545 nan 8.310 nan 0.000 0.480 286 I N 5.403 126.134 120.570 0.267 0.000 2.519 286 I HA 0.312 4.480 4.170 -0.004 0.000 0.287 286 I C -0.294 176.026 176.117 0.338 0.000 1.047 286 I CA -0.792 60.671 61.300 0.272 0.000 1.381 286 I CB 0.736 38.911 38.000 0.293 0.000 1.417 286 I HN 0.583 nan 8.210 nan 0.000 0.540 287 L N 7.783 129.154 121.223 0.248 0.000 2.416 287 L HA 0.254 4.592 4.340 -0.004 0.000 0.272 287 L C -0.106 176.980 176.870 0.360 0.000 1.161 287 L CA 0.090 55.041 54.840 0.185 0.000 0.845 287 L CB 0.221 42.333 42.059 0.089 0.000 1.119 287 L HN 0.653 nan 8.230 nan 0.000 0.464 288 H N 2.918 122.080 119.070 0.154 0.000 2.990 288 H HA 0.753 5.307 4.556 -0.004 0.000 0.336 288 H C -1.325 174.133 175.328 0.216 0.000 1.306 288 H CA -1.264 54.997 56.048 0.355 0.000 1.118 288 H CB 1.704 31.615 29.762 0.248 0.000 1.856 288 H HN 0.666 nan 8.280 nan 0.000 0.538 289 R N 0.289 120.948 120.500 0.265 0.000 2.781 289 R HA 0.692 5.030 4.340 -0.004 0.000 0.268 289 R C -1.348 174.977 176.300 0.042 0.000 1.047 289 R CA -0.938 55.181 56.100 0.031 0.000 0.925 289 R CB 1.523 31.640 30.300 -0.305 0.000 1.246 289 R HN 0.802 nan 8.270 nan 0.000 0.456 290 G N 1.124 109.900 108.800 -0.040 0.000 2.687 290 G HA2 0.539 4.497 3.960 -0.004 0.000 0.301 290 G HA3 0.539 4.497 3.960 -0.004 0.000 0.301 290 G C -0.992 173.777 174.900 -0.219 0.000 1.416 290 G CA -0.922 44.099 45.100 -0.132 0.000 1.005 290 G HN 0.319 nan 8.290 nan 0.000 0.509 291 L N 1.611 122.679 121.223 -0.257 0.000 2.379 291 L HA 0.659 4.997 4.340 -0.004 0.000 0.269 291 L C 0.739 177.430 176.870 -0.298 0.000 1.084 291 L CA -0.955 53.733 54.840 -0.254 0.000 0.802 291 L CB 1.625 43.539 42.059 -0.243 0.000 1.175 291 L HN 0.456 nan 8.230 nan 0.000 0.448 292 V N -0.226 119.548 119.914 -0.233 0.000 3.234 292 V HA 0.745 4.863 4.120 -0.004 0.000 0.317 292 V C -0.762 175.200 176.094 -0.220 0.000 1.147 292 V CA -0.706 61.476 62.300 -0.197 0.000 1.037 292 V CB 1.827 33.581 31.823 -0.116 0.000 1.148 292 V HN 1.040 nan 8.190 nan 0.000 0.455 293 N N -1.471 117.132 118.700 -0.160 0.000 2.927 293 N HA 0.406 5.144 4.740 -0.004 0.000 0.248 293 N C -0.312 175.181 175.510 -0.028 0.000 1.443 293 N CA -0.454 52.535 53.050 -0.102 0.000 0.870 293 N CB 1.664 40.085 38.487 -0.110 0.000 1.444 293 N HN 0.765 nan 8.380 nan 0.000 0.519 294 K N -1.095 119.321 120.400 0.027 0.000 2.374 294 K HA 0.267 4.584 4.320 -0.004 0.000 0.196 294 K C 0.107 176.749 176.600 0.069 0.000 1.023 294 K CA 0.322 56.620 56.287 0.019 0.000 1.103 294 K CB 0.248 32.741 32.500 -0.012 0.000 0.848 294 K HN 0.600 nan 8.250 nan 0.000 0.528 295 E N 0.946 121.230 120.200 0.140 0.000 2.251 295 E HA 0.114 4.462 4.350 -0.004 0.000 0.194 295 E C -0.337 176.330 176.600 0.112 0.000 0.964 295 E CA 0.420 56.883 56.400 0.105 0.000 0.868 295 E CB 0.498 30.227 29.700 0.047 0.000 0.828 295 E HN 0.126 nan 8.360 nan 0.000 0.481 296 K N 0.874 121.377 120.400 0.172 0.000 2.498 296 K HA 0.367 4.685 4.320 -0.004 0.000 0.254 296 K C -1.163 175.496 176.600 0.098 0.000 0.933 296 K CA -0.629 55.741 56.287 0.140 0.000 0.806 296 K CB 3.251 35.866 32.500 0.191 0.000 1.301 296 K HN -0.192 nan 8.250 nan 0.000 0.432 297 V N 2.747 122.696 119.914 0.057 0.000 2.572 297 V HA 0.138 4.256 4.120 -0.004 0.000 0.291 297 V C 0.408 176.492 176.094 -0.016 0.000 1.039 297 V CA 0.019 62.299 62.300 -0.033 0.000 1.055 297 V CB 0.649 32.420 31.823 -0.086 0.000 0.969 297 V HN 0.636 nan 8.190 nan 0.000 0.482 298 R N 4.980 125.470 120.500 -0.016 0.000 2.532 298 R HA 0.768 5.106 4.340 -0.004 0.000 0.295 298 R C -1.236 175.108 176.300 0.074 0.000 0.968 298 R CA -0.591 55.548 56.100 0.064 0.000 0.916 298 R CB 1.178 31.497 30.300 0.030 0.000 1.124 298 R HN 0.706 nan 8.270 nan 0.000 0.463 299 I N 2.516 123.117 120.570 0.052 0.000 2.619 299 I HA 0.300 4.467 4.170 -0.004 0.000 0.292 299 I C -0.760 175.276 176.117 -0.135 0.000 1.100 299 I CA -0.730 60.465 61.300 -0.176 0.000 1.043 299 I CB 2.415 40.214 38.000 -0.336 0.000 1.239 299 I HN 0.782 nan 8.210 nan 0.000 0.420 300 S N 3.819 119.365 115.700 -0.258 0.000 2.595 300 S HA 0.642 5.109 4.470 -0.004 0.000 0.281 300 S C -1.819 172.663 174.600 -0.196 0.000 1.117 300 S CA -0.747 57.466 58.200 0.022 0.000 0.873 300 S CB 2.189 65.520 63.200 0.219 0.000 1.108 300 S HN 0.628 nan 8.310 nan 0.000 0.477 301 W N 1.136 122.492 121.300 0.094 0.000 2.463 301 W HA 0.615 5.274 4.660 -0.002 0.000 0.316 301 W C -0.469 176.069 176.519 0.031 0.000 1.004 301 W CA -0.868 56.520 57.345 0.071 0.000 1.309 301 W CB 1.876 31.360 29.460 0.040 0.000 1.288 301 W HN 0.990 nan 8.180 nan 0.000 0.423 302 A N 2.964 125.840 122.820 0.093 0.000 2.288 302 A HA 0.703 5.021 4.320 -0.004 0.000 0.320 302 A C -0.795 176.550 177.584 -0.398 0.000 1.217 302 A CA -0.473 51.449 52.037 -0.191 0.000 0.840 302 A CB 1.258 20.021 19.000 -0.396 0.000 1.179 302 A HN 0.290 nan 8.150 nan 0.000 0.504 303 V N 3.633 123.383 119.914 -0.275 0.000 2.328 303 V HA 0.342 4.460 4.120 -0.004 0.000 0.278 303 V C -0.910 175.074 176.094 -0.182 0.000 1.021 303 V CA -0.124 62.067 62.300 -0.181 0.000 0.838 303 V CB 0.352 32.171 31.823 -0.007 0.000 0.999 303 V HN 0.702 nan 8.190 nan 0.000 0.447 304 F N 3.215 123.276 119.950 0.184 0.000 2.410 304 F HA 0.394 4.918 4.527 -0.004 0.000 0.349 304 F C 0.603 176.497 175.800 0.157 0.000 1.117 304 F CA -0.559 57.549 58.000 0.180 0.000 1.104 304 F CB 0.867 39.998 39.000 0.220 0.000 1.122 304 F HN 0.329 nan 8.300 nan 0.000 0.483 305 C N 3.488 122.979 119.300 0.319 0.000 2.225 305 C HA 0.378 4.836 4.460 -0.004 0.000 0.328 305 C C -0.001 175.095 174.990 0.177 0.000 1.187 305 C CA -0.940 58.227 59.018 0.249 0.000 1.665 305 C CB -1.156 26.757 27.740 0.288 0.000 2.253 305 C HN 0.750 nan 8.230 nan 0.000 0.497 306 E N 4.943 125.179 120.200 0.060 0.000 2.207 306 E HA 0.459 4.806 4.350 -0.004 0.000 0.270 306 E C -2.466 173.972 176.600 -0.270 0.000 0.927 306 E CA -1.692 54.573 56.400 -0.225 0.000 0.799 306 E CB 1.847 31.308 29.700 -0.398 0.000 1.172 306 E HN 0.418 nan 8.360 nan 0.000 0.404 307 P HA 0.165 nan 4.420 nan 0.000 0.276 307 P C -2.569 174.572 177.300 -0.265 0.000 1.261 307 P CA -1.797 61.148 63.100 -0.259 0.000 0.800 307 P CB -0.170 31.406 31.700 -0.206 0.000 1.066 308 P HA -0.004 nan 4.420 nan 0.000 0.267 308 P C 0.862 178.179 177.300 0.028 0.000 1.205 308 P CA 0.179 63.263 63.100 -0.027 0.000 0.765 308 P CB 0.551 32.251 31.700 -0.000 0.000 0.828 309 K N 2.483 122.953 120.400 0.117 0.000 2.209 309 K HA -0.141 4.177 4.320 -0.004 0.000 0.204 309 K C 0.276 177.000 176.600 0.208 0.000 1.048 309 K CA 1.469 57.929 56.287 0.288 0.000 0.940 309 K CB -0.190 32.504 32.500 0.323 0.000 0.729 309 K HN 0.252 nan 8.250 nan 0.000 0.451 310 D N -0.107 120.367 120.400 0.123 0.000 2.457 310 D HA 0.021 4.659 4.640 -0.004 0.000 0.254 310 D C 1.981 178.319 176.300 0.063 0.000 1.097 310 D CA 0.887 54.941 54.000 0.090 0.000 0.870 310 D CB 0.317 41.158 40.800 0.069 0.000 1.253 310 D HN 0.331 nan 8.370 nan 0.000 0.500 311 K N 0.766 121.197 120.400 0.051 0.000 2.439 311 K HA 0.116 4.434 4.320 -0.004 0.000 0.197 311 K C 1.124 177.738 176.600 0.024 0.000 1.041 311 K CA 0.625 56.931 56.287 0.032 0.000 0.970 311 K CB -0.203 32.310 32.500 0.023 0.000 0.773 311 K HN 0.193 nan 8.250 nan 0.000 0.479 312 I N 0.663 121.251 120.570 0.031 0.000 2.498 312 I HA 0.261 4.429 4.170 -0.004 0.000 0.290 312 I C -0.944 175.193 176.117 0.032 0.000 1.032 312 I CA -1.333 59.979 61.300 0.020 0.000 1.073 312 I CB 2.621 40.622 38.000 0.002 0.000 1.251 312 I HN -0.168 nan 8.210 nan 0.000 0.426 313 V N 7.248 127.174 119.914 0.020 0.000 2.385 313 V HA 0.289 4.406 4.120 -0.004 0.000 0.269 313 V C 0.211 176.309 176.094 0.008 0.000 1.043 313 V CA -0.427 61.886 62.300 0.021 0.000 0.906 313 V CB 1.130 32.962 31.823 0.015 0.000 0.995 313 V HN 0.444 nan 8.190 nan 0.000 0.467 314 L N 7.429 128.655 121.223 0.006 0.000 2.319 314 L HA 0.585 4.923 4.340 -0.004 0.000 0.280 314 L C 0.200 177.044 176.870 -0.043 0.000 1.099 314 L CA 0.038 54.861 54.840 -0.029 0.000 0.828 314 L CB 0.442 42.470 42.059 -0.051 0.000 1.150 314 L HN 0.743 nan 8.230 nan 0.000 0.442 315 K N 2.830 123.205 120.400 -0.041 0.000 2.607 315 K HA 0.567 4.884 4.320 -0.004 0.000 0.287 315 K C -3.102 173.493 176.600 -0.008 0.000 0.996 315 K CA -1.969 54.309 56.287 -0.015 0.000 0.876 315 K CB 1.367 33.875 32.500 0.014 0.000 1.496 315 K HN 0.011 nan 8.250 nan 0.000 0.415 316 P HA 0.017 nan 4.420 nan 0.000 0.265 316 P C -0.494 176.820 177.300 0.023 0.000 1.193 316 P CA -0.005 63.123 63.100 0.046 0.000 0.765 316 P CB 0.344 32.106 31.700 0.103 0.000 0.823 317 L N 6.441 127.671 121.223 0.011 0.000 2.483 317 L HA 0.026 4.363 4.340 -0.004 0.000 0.276 317 L C -1.037 175.839 176.870 0.009 0.000 1.213 317 L CA -1.202 53.642 54.840 0.006 0.000 0.843 317 L CB 0.023 42.083 42.059 0.003 0.000 1.107 317 L HN 0.361 nan 8.230 nan 0.000 0.487 318 P HA -0.191 nan 4.420 nan 0.000 0.216 318 P C 0.987 178.290 177.300 0.005 0.000 1.153 318 P CA 1.178 64.282 63.100 0.007 0.000 0.858 318 P CB 0.249 31.952 31.700 0.005 0.000 0.789 319 E N -1.504 118.698 120.200 0.003 0.000 2.267 319 E HA -0.123 4.224 4.350 -0.004 0.000 0.197 319 E C 1.532 178.131 176.600 -0.002 0.000 0.998 319 E CA 1.094 57.495 56.400 0.001 0.000 0.830 319 E CB -0.564 29.137 29.700 0.001 0.000 0.751 319 E HN 0.239 nan 8.360 nan 0.000 0.491 320 M N -0.031 119.569 119.600 -0.001 0.000 2.428 320 M HA 0.152 4.630 4.480 -0.004 0.000 0.239 320 M C -0.203 176.100 176.300 0.006 0.000 1.121 320 M CA 0.200 55.498 55.300 -0.004 0.000 1.019 320 M CB 0.353 32.951 32.600 -0.004 0.000 1.485 320 M HN -0.200 nan 8.290 nan 0.000 0.484 321 V N 0.491 120.411 119.914 0.009 0.000 2.680 321 V HA 0.709 4.827 4.120 -0.004 0.000 0.309 321 V C 0.003 176.099 176.094 0.005 0.000 1.052 321 V CA -0.460 61.846 62.300 0.011 0.000 0.908 321 V CB 2.057 33.891 31.823 0.018 0.000 1.001 321 V HN 0.488 nan 8.190 nan 0.000 0.431 322 S N 2.209 117.910 115.700 0.002 0.000 2.672 322 S HA 0.476 4.944 4.470 -0.004 0.000 0.271 322 S C 0.351 174.950 174.600 -0.002 0.000 1.171 322 S CA -0.238 57.962 58.200 -0.000 0.000 0.817 322 S CB 1.386 64.585 63.200 -0.002 0.000 1.150 322 S HN 0.231 nan 8.310 nan 0.000 0.478 323 V N 1.602 121.515 119.914 -0.003 0.000 2.332 323 V HA -0.120 3.997 4.120 -0.004 0.000 0.248 323 V C 2.362 178.452 176.094 -0.006 0.000 1.055 323 V CA 2.243 64.540 62.300 -0.004 0.000 1.038 323 V CB -0.879 30.942 31.823 -0.004 0.000 0.651 323 V HN 0.860 nan 8.190 nan 0.000 0.450 324 E N -0.187 120.009 120.200 -0.007 0.000 2.358 324 E HA 0.026 4.373 4.350 -0.004 0.000 0.195 324 E C 0.904 177.498 176.600 -0.010 0.000 1.010 324 E CA 0.379 56.774 56.400 -0.009 0.000 0.856 324 E CB 0.196 29.891 29.700 -0.008 0.000 0.795 324 E HN 0.491 nan 8.360 nan 0.000 0.504 325 S N 2.519 118.213 115.700 -0.009 0.000 2.060 325 S HA 0.237 4.704 4.470 -0.004 0.000 0.156 325 S C -2.460 172.136 174.600 -0.007 0.000 1.690 325 S CA -1.074 57.120 58.200 -0.009 0.000 1.238 325 S CB 1.409 64.604 63.200 -0.007 0.000 1.150 325 S HN 0.050 nan 8.310 nan 0.000 0.437 326 P HA 0.139 nan 4.420 nan 0.000 0.270 326 P C -0.246 177.050 177.300 -0.006 0.000 1.223 326 P CA -0.232 62.862 63.100 -0.009 0.000 0.785 326 P CB 0.486 32.176 31.700 -0.017 0.000 0.923 327 A N 2.664 125.488 122.820 0.007 0.000 2.524 327 A HA -0.002 4.315 4.320 -0.004 0.000 0.250 327 A C 1.186 178.763 177.584 -0.011 0.000 1.078 327 A CA 0.210 52.266 52.037 0.031 0.000 0.761 327 A CB -0.464 18.564 19.000 0.047 0.000 1.012 327 A HN 0.478 nan 8.150 nan 0.000 0.500 328 K N 1.085 121.464 120.400 -0.035 0.000 2.404 328 K HA 0.205 4.522 4.320 -0.004 0.000 0.194 328 K C -1.108 175.152 176.600 -0.567 0.000 1.023 328 K CA 0.596 56.700 56.287 -0.304 0.000 1.094 328 K CB 0.153 32.393 32.500 -0.434 0.000 0.841 328 K HN 0.668 nan 8.250 nan 0.000 0.523 329 F N 0.849 120.800 119.950 0.002 0.000 2.591 329 F HA 0.326 4.850 4.527 -0.005 0.000 0.309 329 F C -2.344 173.447 175.800 -0.014 0.000 1.098 329 F CA -2.608 55.391 58.000 -0.002 0.000 0.937 329 F CB 1.554 40.553 39.000 -0.002 0.000 1.250 329 F HN -0.190 nan 8.300 nan 0.000 0.447 330 P HA 0.334 nan 4.420 nan 0.000 0.281 330 P C -2.843 174.497 177.300 0.066 0.000 1.264 330 P CA -1.797 61.347 63.100 0.074 0.000 0.824 330 P CB 0.776 32.489 31.700 0.020 0.000 1.092 331 P HA 0.324 nan 4.420 nan 0.000 0.280 331 P C -0.443 176.866 177.300 0.014 0.000 1.244 331 P CA 0.013 63.126 63.100 0.021 0.000 0.784 331 P CB 1.122 32.832 31.700 0.016 0.000 0.913 332 R N 0.382 120.892 120.500 0.016 0.000 2.643 332 R HA 0.415 4.753 4.340 -0.004 0.000 0.269 332 R C 0.156 176.486 176.300 0.051 0.000 1.037 332 R CA -0.683 55.436 56.100 0.033 0.000 0.894 332 R CB 1.929 32.264 30.300 0.058 0.000 1.238 332 R HN 0.476 nan 8.270 nan 0.000 0.459 333 T N -1.446 113.148 114.554 0.068 0.000 2.788 333 T HA 0.116 4.464 4.350 -0.004 0.000 0.287 333 T C 1.063 175.865 174.700 0.170 0.000 1.007 333 T CA -0.495 61.668 62.100 0.105 0.000 1.005 333 T CB 0.469 69.396 68.868 0.098 0.000 1.012 333 T HN 0.490 nan 8.240 nan 0.000 0.530 334 F N 1.460 121.438 119.950 0.046 0.000 2.126 334 F HA 0.002 4.527 4.527 -0.003 0.000 0.299 334 F C 2.563 178.426 175.800 0.104 0.000 1.096 334 F CA 1.795 59.841 58.000 0.077 0.000 1.255 334 F CB -1.067 37.968 39.000 0.059 0.000 0.997 334 F HN 0.735 nan 8.300 nan 0.000 0.479 335 A N -0.089 122.787 122.820 0.094 0.000 1.902 335 A HA -0.250 4.068 4.320 -0.004 0.000 0.217 335 A C 2.130 179.687 177.584 -0.046 0.000 1.181 335 A CA 1.901 53.920 52.037 -0.030 0.000 0.623 335 A CB -0.895 18.137 19.000 0.054 0.000 0.818 335 A HN 0.615 nan 8.150 nan 0.000 0.443 336 Q N -1.827 117.984 119.800 0.019 0.000 2.119 336 Q HA -0.200 4.137 4.340 -0.004 0.000 0.201 336 Q C 2.046 178.077 176.000 0.051 0.000 0.972 336 Q CA 1.611 57.430 55.803 0.026 0.000 0.847 336 Q CB -0.276 28.484 28.738 0.037 0.000 0.903 336 Q HN 0.924 nan 8.270 nan 0.000 0.433 337 H N 0.663 119.706 119.070 -0.045 0.000 2.326 337 H HA -0.058 4.496 4.556 -0.003 0.000 0.301 337 H C 1.744 177.043 175.328 -0.048 0.000 1.081 337 H CA 1.636 57.670 56.048 -0.024 0.000 1.334 337 H CB -0.101 29.630 29.762 -0.051 0.000 1.385 337 H HN 0.138 nan 8.280 nan 0.000 0.504 338 I N 0.183 120.589 120.570 -0.274 0.000 2.127 338 I HA -0.249 3.918 4.170 -0.004 0.000 0.241 338 I C 2.498 178.496 176.117 -0.198 0.000 1.075 338 I CA 1.821 62.920 61.300 -0.333 0.000 1.334 338 I CB -0.304 37.463 38.000 -0.389 0.000 1.040 338 I HN 0.344 nan 8.210 nan 0.000 0.405 339 E N 0.636 120.769 120.200 -0.113 0.000 2.085 339 E HA -0.315 4.032 4.350 -0.004 0.000 0.194 339 E C 2.170 178.786 176.600 0.027 0.000 0.994 339 E CA 1.705 58.081 56.400 -0.041 0.000 0.801 339 E CB -0.427 29.257 29.700 -0.026 0.000 0.743 339 E HN 0.514 nan 8.360 nan 0.000 0.453 340 H N 0.407 119.442 119.070 -0.058 0.000 2.387 340 H HA -0.048 4.506 4.556 -0.003 0.000 0.299 340 H C 1.634 176.972 175.328 0.017 0.000 1.090 340 H CA 1.742 57.802 56.048 0.020 0.000 1.332 340 H CB 0.244 30.010 29.762 0.008 0.000 1.386 340 H HN 0.137 nan 8.280 nan 0.000 0.516 341 K N 0.298 120.587 120.400 -0.184 0.000 2.057 341 K HA -0.067 4.251 4.320 -0.004 0.000 0.206 341 K C 2.547 179.040 176.600 -0.178 0.000 1.050 341 K CA 1.056 57.204 56.287 -0.231 0.000 0.935 341 K CB 0.091 32.442 32.500 -0.248 0.000 0.715 341 K HN 0.263 nan 8.250 nan 0.000 0.439 342 L N -0.000 121.147 121.223 -0.127 0.000 2.093 342 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 342 L C 2.400 179.236 176.870 -0.057 0.000 1.085 342 L CA 0.829 55.613 54.840 -0.094 0.000 0.755 342 L CB -0.376 41.637 42.059 -0.076 0.000 0.904 342 L HN 0.101 nan 8.230 nan 0.000 0.435 343 F N 1.110 120.963 119.950 -0.161 0.000 2.113 343 F HA -0.065 4.459 4.527 -0.005 0.000 0.297 343 F C 2.261 177.963 175.800 -0.165 0.000 1.103 343 F CA 1.469 59.387 58.000 -0.137 0.000 1.248 343 F CB -0.729 38.205 39.000 -0.109 0.000 0.999 343 F HN -0.038 nan 8.300 nan 0.000 0.475 344 G N -0.003 108.597 108.800 -0.333 0.000 2.440 344 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.218 344 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.218 344 G C 1.785 176.481 174.900 -0.340 0.000 1.154 344 G CA 1.691 46.544 45.100 -0.411 0.000 0.767 344 G HN 0.599 nan 8.290 nan 0.000 0.552 345 K N 0.186 120.436 120.400 -0.251 0.000 2.025 345 K HA 0.116 4.433 4.320 -0.004 0.000 0.207 345 K C 2.496 178.973 176.600 -0.205 0.000 1.049 345 K CA 2.138 58.311 56.287 -0.190 0.000 0.933 345 K CB -1.425 30.989 32.500 -0.143 0.000 0.714 345 K HN 0.583 nan 8.250 nan 0.000 0.438 346 E N 1.291 121.355 120.200 -0.228 0.000 2.085 346 E HA -0.274 4.074 4.350 -0.004 0.000 0.194 346 E C 2.207 178.651 176.600 -0.259 0.000 0.994 346 E CA 1.530 57.807 56.400 -0.206 0.000 0.801 346 E CB -0.655 28.946 29.700 -0.165 0.000 0.743 346 E HN 0.687 nan 8.360 nan 0.000 0.453 347 Q N -0.583 118.959 119.800 -0.429 0.000 2.084 347 Q HA -0.157 4.180 4.340 -0.004 0.000 0.202 347 Q C 2.180 178.036 176.000 -0.240 0.000 0.978 347 Q CA 1.750 57.317 55.803 -0.393 0.000 0.844 347 Q CB -0.279 28.097 28.738 -0.603 0.000 0.898 347 Q HN 0.839 nan 8.270 nan 0.000 0.426 348 E N 0.540 120.604 120.200 -0.227 0.000 2.058 348 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 348 E C 1.570 178.099 176.600 -0.118 0.000 0.997 348 E CA 1.137 57.446 56.400 -0.152 0.000 0.801 348 E CB 0.262 29.876 29.700 -0.143 0.000 0.746 348 E HN 0.187 nan 8.360 nan 0.000 0.450 349 E N 0.356 120.483 120.200 -0.121 0.000 2.216 349 E HA -0.052 4.295 4.350 -0.004 0.000 0.192 349 E C 1.023 177.572 176.600 -0.084 0.000 0.988 349 E CA -0.001 56.343 56.400 -0.093 0.000 0.834 349 E CB -0.344 29.302 29.700 -0.091 0.000 0.772 349 E HN 0.224 nan 8.360 nan 0.000 0.479 350 L N 0.000 121.164 121.223 -0.098 0.000 2.949 350 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 350 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 350 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502