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 2bs2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFELDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVE LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 T N -2.209 112.351 114.554 0.011 0.000 2.901 2 T HA 0.517 4.875 4.350 0.013 0.000 0.293 2 T C 0.251 174.951 174.700 0.001 0.000 1.084 2 T CA -0.775 61.328 62.100 0.004 0.000 1.008 2 T CB 1.605 70.477 68.868 0.007 0.000 1.170 2 T HN 0.730 nan 8.240 nan 0.000 0.509 3 N N 1.238 119.935 118.700 -0.006 0.000 2.104 3 N HA -0.149 4.599 4.740 0.013 0.000 0.190 3 N C 1.830 177.337 175.510 -0.004 0.000 1.024 3 N CA 1.732 54.774 53.050 -0.014 0.000 0.853 3 N CB -0.186 38.292 38.487 -0.015 0.000 1.008 3 N HN 0.799 nan 8.380 nan 0.000 0.424 4 E N 1.123 121.326 120.200 0.006 0.000 2.077 4 E HA -0.132 4.226 4.350 0.013 0.000 0.193 4 E C 1.921 178.538 176.600 0.028 0.000 0.989 4 E CA 1.424 57.833 56.400 0.015 0.000 0.800 4 E CB -0.814 28.895 29.700 0.016 0.000 0.746 4 E HN 0.436 nan 8.360 nan 0.000 0.452 5 S N 1.118 116.836 115.700 0.031 0.000 2.402 5 S HA -0.066 4.412 4.470 0.013 0.000 0.229 5 S C 2.271 176.913 174.600 0.070 0.000 1.021 5 S CA 0.753 58.981 58.200 0.047 0.000 0.974 5 S CB -0.646 62.579 63.200 0.042 0.000 0.800 5 S HN 0.223 nan 8.310 nan 0.000 0.484 6 I N 1.439 122.040 120.570 0.051 0.000 2.202 6 I HA -0.125 4.053 4.170 0.013 0.000 0.242 6 I C 2.436 178.607 176.117 0.090 0.000 1.091 6 I CA 1.146 62.482 61.300 0.059 0.000 1.368 6 I CB -0.418 37.548 38.000 -0.055 0.000 1.058 6 I HN 0.272 nan 8.210 nan 0.000 0.410 7 L N 0.300 121.547 121.223 0.041 0.000 2.042 7 L HA -0.240 4.108 4.340 0.013 0.000 0.210 7 L C 2.590 179.517 176.870 0.095 0.000 1.076 7 L CA 1.513 56.385 54.840 0.054 0.000 0.749 7 L CB -0.618 41.456 42.059 0.025 0.000 0.893 7 L HN 0.318 nan 8.230 nan 0.000 0.432 8 E N -0.095 120.154 120.200 0.082 0.000 2.072 8 E HA -0.180 4.178 4.350 0.013 0.000 0.191 8 E C 2.274 178.930 176.600 0.093 0.000 0.985 8 E CA 1.369 57.814 56.400 0.075 0.000 0.801 8 E CB 0.149 29.883 29.700 0.058 0.000 0.750 8 E HN 0.355 nan 8.360 nan 0.000 0.452 9 S N -0.272 115.505 115.700 0.129 0.000 2.368 9 S HA -0.155 4.323 4.470 0.013 0.000 0.225 9 S C 1.636 176.287 174.600 0.086 0.000 1.030 9 S CA 1.167 59.436 58.200 0.115 0.000 0.999 9 S CB -0.314 62.987 63.200 0.169 0.000 0.844 9 S HN 0.369 nan 8.310 nan 0.000 0.459 10 Y N 1.546 121.852 120.300 0.010 0.000 2.420 10 Y HA 0.026 4.579 4.550 0.004 0.000 0.292 10 Y C 2.835 178.740 175.900 0.008 0.000 1.119 10 Y CA 0.747 58.852 58.100 0.008 0.000 1.229 10 Y CB -0.297 38.167 38.460 0.007 0.000 1.026 10 Y HN 0.376 nan 8.280 nan 0.000 0.554 11 S N -2.219 113.570 115.700 0.147 0.000 2.483 11 S HA 0.315 4.793 4.470 0.013 0.000 0.221 11 S C 1.911 176.540 174.600 0.047 0.000 1.030 11 S CA 0.534 58.785 58.200 0.084 0.000 0.925 11 S CB 0.186 63.429 63.200 0.073 0.000 0.795 11 S HN 0.497 nan 8.310 nan 0.000 0.511 12 G N 0.588 109.414 108.800 0.043 0.000 2.175 12 G HA2 -0.216 3.752 3.960 0.013 0.000 0.244 12 G HA3 -0.216 3.752 3.960 0.013 0.000 0.244 12 G C 0.165 175.082 174.900 0.029 0.000 0.982 12 G CA 0.399 45.515 45.100 0.026 0.000 0.641 12 G HN 1.669 nan 8.290 nan 0.000 0.527 13 V N -2.500 117.435 119.914 0.035 0.000 3.181 13 V HA 0.938 5.066 4.120 0.013 0.000 0.308 13 V C 0.569 176.684 176.094 0.035 0.000 1.214 13 V CA 0.032 62.351 62.300 0.031 0.000 1.053 13 V CB 1.238 33.076 31.823 0.026 0.000 1.069 13 V HN 1.276 nan 8.190 nan 0.000 0.441 14 T N -1.589 112.983 114.554 0.030 0.000 2.766 14 T HA 0.396 4.754 4.350 0.013 0.000 0.295 14 T C -1.730 172.985 174.700 0.025 0.000 1.024 14 T CA -0.862 61.255 62.100 0.029 0.000 1.018 14 T CB 0.727 69.611 68.868 0.025 0.000 1.002 14 T HN 0.608 nan 8.240 nan 0.000 0.532 15 P HA -0.041 nan 4.420 nan 0.000 0.221 15 P C 1.068 178.377 177.300 0.015 0.000 1.145 15 P CA 0.811 63.921 63.100 0.017 0.000 0.795 15 P CB 0.055 31.763 31.700 0.014 0.000 0.775 16 E N -1.303 118.906 120.200 0.015 0.000 2.476 16 E HA 0.040 4.398 4.350 0.013 0.000 0.191 16 E C 0.308 176.917 176.600 0.014 0.000 1.064 16 E CA -0.151 56.257 56.400 0.013 0.000 0.866 16 E CB -0.414 29.293 29.700 0.013 0.000 0.952 16 E HN 0.140 nan 8.360 nan 0.000 0.492 17 R N 1.273 121.783 120.500 0.017 0.000 3.332 17 R HA -0.162 4.186 4.340 0.013 0.000 0.263 17 R C -0.858 175.452 176.300 0.017 0.000 1.053 17 R CA 0.706 56.816 56.100 0.018 0.000 0.705 17 R CB -1.229 29.080 30.300 0.015 0.000 1.166 17 R HN 0.039 nan 8.270 nan 0.000 0.427 18 K N 0.795 121.207 120.400 0.019 0.000 2.400 18 K HA 0.410 4.738 4.320 0.013 0.000 0.246 18 K C -0.532 176.081 176.600 0.022 0.000 0.995 18 K CA -1.151 55.148 56.287 0.019 0.000 0.840 18 K CB 1.439 33.950 32.500 0.018 0.000 1.293 18 K HN 0.019 nan 8.250 nan 0.000 0.445 19 K N 1.009 121.422 120.400 0.022 0.000 2.237 19 K HA 0.099 4.427 4.320 0.013 0.000 0.270 19 K C 0.342 176.959 176.600 0.029 0.000 1.015 19 K CA -0.250 56.052 56.287 0.025 0.000 0.949 19 K CB 1.087 33.600 32.500 0.023 0.000 0.976 19 K HN 0.530 nan 8.250 nan 0.000 0.472 20 S N 1.044 116.764 115.700 0.033 0.000 2.563 20 S HA -0.001 4.477 4.470 0.013 0.000 0.284 20 S C 0.757 175.383 174.600 0.045 0.000 1.331 20 S CA -0.225 57.998 58.200 0.039 0.000 1.047 20 S CB 0.481 63.707 63.200 0.043 0.000 0.859 20 S HN 0.474 nan 8.310 nan 0.000 0.514 21 R N 2.890 123.418 120.500 0.047 0.000 2.317 21 R HA 0.305 4.653 4.340 0.013 0.000 0.208 21 R C 1.782 178.128 176.300 0.075 0.000 0.914 21 R CA 0.250 56.383 56.100 0.054 0.000 1.060 21 R CB -0.243 30.082 30.300 0.042 0.000 1.015 21 R HN 0.605 nan 8.270 nan 0.000 0.498 22 M N 0.244 119.891 119.600 0.077 0.000 2.117 22 M HA -0.026 4.462 4.480 0.013 0.000 0.262 22 M C -0.787 175.586 176.300 0.120 0.000 1.065 22 M CA 1.490 56.850 55.300 0.100 0.000 1.114 22 M CB -1.455 31.197 32.600 0.087 0.000 1.361 22 M HN -0.131 nan 8.290 nan 0.000 0.408 23 P HA -0.096 nan 4.420 nan 0.000 0.216 23 P C 1.238 178.623 177.300 0.141 0.000 1.150 23 P CA 1.913 65.075 63.100 0.103 0.000 0.837 23 P CB -0.146 31.597 31.700 0.072 0.000 0.786 24 A N -0.199 122.705 122.820 0.140 0.000 1.873 24 A HA -0.198 4.131 4.320 0.013 0.000 0.215 24 A C 2.097 179.820 177.584 0.232 0.000 1.186 24 A CA 1.604 53.746 52.037 0.175 0.000 0.616 24 A CB -0.947 18.131 19.000 0.130 0.000 0.823 24 A HN 0.113 nan 8.150 nan 0.000 0.442 25 K N -0.279 120.247 120.400 0.209 0.000 2.026 25 K HA -0.059 4.269 4.320 0.013 0.000 0.208 25 K C 1.863 178.736 176.600 0.456 0.000 1.048 25 K CA 1.472 57.931 56.287 0.288 0.000 0.929 25 K CB -0.433 32.228 32.500 0.269 0.000 0.713 25 K HN 0.464 nan 8.250 nan 0.000 0.439 26 L N 0.739 122.176 121.223 0.357 0.000 2.083 26 L HA -0.214 4.134 4.340 0.013 0.000 0.209 26 L C 2.210 179.286 176.870 0.343 0.000 1.083 26 L CA 1.244 56.294 54.840 0.350 0.000 0.752 26 L CB -0.461 41.729 42.059 0.218 0.000 0.899 26 L HN 0.218 nan 8.230 nan 0.000 0.433 27 D N -0.744 119.840 120.400 0.307 0.000 2.117 27 D HA -0.246 4.402 4.640 0.013 0.000 0.198 27 D C 1.954 178.483 176.300 0.382 0.000 0.982 27 D CA 1.081 55.268 54.000 0.313 0.000 0.828 27 D CB -0.093 40.891 40.800 0.306 0.000 0.967 27 D HN 0.289 nan 8.370 nan 0.000 0.464 28 W N -0.092 121.306 121.300 0.164 0.000 2.354 28 W HA -0.122 4.546 4.660 0.014 0.000 0.315 28 W C 1.859 178.337 176.519 -0.068 0.000 1.206 28 W CA 1.448 58.762 57.345 -0.052 0.000 1.290 28 W CB -0.729 28.591 29.460 -0.234 0.000 1.152 28 W HN 0.072 nan 8.180 nan 0.000 0.489 29 W N 0.450 122.025 121.300 0.459 0.000 2.374 29 W HA -0.211 4.456 4.660 0.012 0.000 0.288 29 W C 2.731 179.329 176.519 0.132 0.000 1.218 29 W CA 1.697 59.223 57.345 0.301 0.000 1.245 29 W CB -0.845 28.812 29.460 0.329 0.000 1.126 29 W HN 0.046 nan 8.180 nan 0.000 0.545 30 Q N -0.013 119.999 119.800 0.355 0.000 2.050 30 Q HA -0.197 4.151 4.340 0.013 0.000 0.202 30 Q C 2.109 178.254 176.000 0.241 0.000 0.980 30 Q CA 2.141 58.105 55.803 0.269 0.000 0.840 30 Q CB -0.366 28.486 28.738 0.191 0.000 0.898 30 Q HN 0.118 nan 8.270 nan 0.000 0.424 31 S N 0.380 116.169 115.700 0.149 0.000 2.383 31 S HA -0.085 4.393 4.470 0.013 0.000 0.227 31 S C 1.936 176.497 174.600 -0.065 0.000 1.026 31 S CA 0.880 59.142 58.200 0.104 0.000 0.981 31 S CB -0.254 63.044 63.200 0.163 0.000 0.818 31 S HN 0.562 nan 8.310 nan 0.000 0.472 32 A N 1.741 124.368 122.820 -0.321 0.000 1.877 32 A HA -0.133 4.195 4.320 0.013 0.000 0.216 32 A C 2.450 180.039 177.584 0.008 0.000 1.186 32 A CA 2.172 53.973 52.037 -0.393 0.000 0.620 32 A CB -1.477 16.982 19.000 -0.902 0.000 0.822 32 A HN 0.632 nan 8.150 nan 0.000 0.443 33 T N -2.693 111.962 114.554 0.168 0.000 2.867 33 T HA 0.036 4.395 4.350 0.013 0.000 0.268 33 T C 1.871 176.649 174.700 0.131 0.000 1.057 33 T CA 1.587 63.822 62.100 0.226 0.000 1.136 33 T CB -0.822 68.228 68.868 0.303 0.000 0.874 33 T HN 0.405 nan 8.240 nan 0.000 0.466 34 G N 1.485 110.351 108.800 0.109 0.000 2.404 34 G HA2 -0.048 3.920 3.960 0.013 0.000 0.215 34 G HA3 -0.048 3.920 3.960 0.013 0.000 0.215 34 G C 1.438 176.360 174.900 0.036 0.000 1.174 34 G CA 0.832 45.897 45.100 -0.060 0.000 0.780 34 G HN 0.457 nan 8.290 nan 0.000 0.537 35 L N -0.124 121.157 121.223 0.097 0.000 2.042 35 L HA 0.060 4.408 4.340 0.013 0.000 0.210 35 L C 2.452 179.400 176.870 0.131 0.000 1.076 35 L CA 1.732 56.640 54.840 0.113 0.000 0.749 35 L CB -0.770 41.334 42.059 0.076 0.000 0.893 35 L HN 0.237 nan 8.230 nan 0.000 0.432 36 F N -0.288 119.687 119.950 0.042 0.000 2.069 36 F HA -0.253 4.282 4.527 0.014 0.000 0.298 36 F C 2.108 177.986 175.800 0.130 0.000 1.113 36 F CA 2.024 60.079 58.000 0.091 0.000 1.214 36 F CB -0.398 38.650 39.000 0.080 0.000 0.978 36 F HN 0.054 nan 8.300 nan 0.000 0.474 37 L N -0.110 121.172 121.223 0.099 0.000 2.083 37 L HA -0.143 4.205 4.340 0.013 0.000 0.209 37 L C 2.806 179.708 176.870 0.052 0.000 1.083 37 L CA 1.277 56.141 54.840 0.040 0.000 0.752 37 L CB -1.634 40.450 42.059 0.042 0.000 0.899 37 L HN 0.377 nan 8.230 nan 0.000 0.433 38 G N 0.231 109.056 108.800 0.042 0.000 2.421 38 G HA2 -0.201 3.767 3.960 0.013 0.000 0.216 38 G HA3 -0.201 3.767 3.960 0.013 0.000 0.216 38 G C 1.618 176.549 174.900 0.052 0.000 1.171 38 G CA 0.570 45.708 45.100 0.064 0.000 0.775 38 G HN 0.226 nan 8.290 nan 0.000 0.543 39 L N -0.806 120.434 121.223 0.029 0.000 2.072 39 L HA 0.076 4.424 4.340 0.013 0.000 0.205 39 L C 2.555 179.425 176.870 -0.001 0.000 1.079 39 L CA 0.778 55.633 54.840 0.025 0.000 0.752 39 L CB -0.482 41.591 42.059 0.023 0.000 0.906 39 L HN 0.231 nan 8.230 nan 0.000 0.436 40 F N 0.648 120.450 119.950 -0.246 0.000 2.095 40 F HA -0.295 4.240 4.527 0.014 0.000 0.298 40 F C 2.531 178.320 175.800 -0.018 0.000 1.104 40 F CA 1.627 59.489 58.000 -0.229 0.000 1.232 40 F CB -0.099 38.621 39.000 -0.467 0.000 0.987 40 F HN -0.027 nan 8.300 nan 0.000 0.475 41 M N 0.174 119.762 119.600 -0.019 0.000 2.213 41 M HA -0.170 4.318 4.480 0.013 0.000 0.263 41 M C 2.334 178.579 176.300 -0.091 0.000 1.062 41 M CA 1.399 56.645 55.300 -0.090 0.000 1.105 41 M CB -1.261 31.333 32.600 -0.011 0.000 1.385 41 M HN 0.285 nan 8.290 nan 0.000 0.417 42 I N -0.591 119.953 120.570 -0.042 0.000 2.202 42 I HA -0.192 3.986 4.170 0.013 0.000 0.242 42 I C 2.505 178.637 176.117 0.025 0.000 1.091 42 I CA 1.398 62.683 61.300 -0.025 0.000 1.368 42 I CB -0.952 37.102 38.000 0.090 0.000 1.058 42 I HN 0.313 nan 8.210 nan 0.000 0.410 43 G N -0.187 108.659 108.800 0.077 0.000 2.408 43 G HA2 -0.291 3.677 3.960 0.013 0.000 0.217 43 G HA3 -0.291 3.677 3.960 0.013 0.000 0.217 43 G C 1.642 176.630 174.900 0.146 0.000 1.150 43 G CA 0.680 45.873 45.100 0.156 0.000 0.776 43 G HN 0.414 nan 8.290 nan 0.000 0.542 44 H N 0.394 119.366 119.070 -0.163 0.000 2.353 44 H HA -0.014 4.550 4.556 0.014 0.000 0.300 44 H C 2.349 177.651 175.328 -0.043 0.000 1.090 44 H CA 1.433 57.395 56.048 -0.142 0.000 1.327 44 H CB -0.060 29.463 29.762 -0.398 0.000 1.383 44 H HN 0.159 nan 8.280 nan 0.000 0.508 45 M N -0.247 119.399 119.600 0.077 0.000 2.296 45 M HA -0.098 4.390 4.480 0.013 0.000 0.265 45 M C 2.159 178.324 176.300 -0.225 0.000 1.064 45 M CA 0.746 55.988 55.300 -0.096 0.000 1.109 45 M CB -1.156 31.262 32.600 -0.305 0.000 1.396 45 M HN 0.165 nan 8.290 nan 0.000 0.430 46 F N -0.447 119.442 119.950 -0.102 0.000 2.149 46 F HA -0.046 4.489 4.527 0.013 0.000 0.294 46 F C 2.182 177.867 175.800 -0.193 0.000 1.095 46 F CA 1.117 58.998 58.000 -0.198 0.000 1.276 46 F CB -1.155 37.634 39.000 -0.351 0.000 1.023 46 F HN -0.008 nan 8.300 nan 0.000 0.480 47 F N -0.624 119.431 119.950 0.174 0.000 2.216 47 F HA -0.161 4.374 4.527 0.013 0.000 0.300 47 F C 2.211 178.021 175.800 0.017 0.000 1.085 47 F CA 0.726 58.776 58.000 0.084 0.000 1.326 47 F CB -0.702 38.392 39.000 0.156 0.000 1.027 47 F HN -0.279 nan 8.300 nan 0.000 0.497 48 V N -0.653 119.329 119.914 0.114 0.000 3.041 48 V HA -0.160 3.968 4.120 0.013 0.000 0.260 48 V C 2.028 178.195 176.094 0.121 0.000 1.105 48 V CA 1.639 63.986 62.300 0.078 0.000 1.125 48 V CB -0.616 31.156 31.823 -0.086 0.000 0.730 48 V HN 0.417 nan 8.190 nan 0.000 0.479 49 S N 0.023 115.755 115.700 0.053 0.000 2.593 49 S HA -0.107 4.371 4.470 0.013 0.000 0.217 49 S C 1.887 176.486 174.600 -0.001 0.000 0.966 49 S CA 0.825 59.024 58.200 -0.001 0.000 0.914 49 S CB -0.556 62.625 63.200 -0.031 0.000 0.776 49 S HN 0.696 nan 8.310 nan 0.000 0.523 50 T N 0.136 114.721 114.554 0.051 0.000 3.025 50 T HA 0.023 4.381 4.350 0.013 0.000 0.270 50 T C 1.423 176.125 174.700 0.004 0.000 1.126 50 T CA 0.711 62.845 62.100 0.056 0.000 1.105 50 T CB -0.729 68.206 68.868 0.112 0.000 0.884 50 T HN 0.358 nan 8.240 nan 0.000 0.522 51 I N 0.844 121.371 120.570 -0.070 0.000 2.567 51 I HA 0.055 4.233 4.170 0.013 0.000 0.257 51 I C 1.869 177.888 176.117 -0.164 0.000 1.184 51 I CA 0.722 61.918 61.300 -0.174 0.000 1.451 51 I CB -0.343 37.334 38.000 -0.539 0.000 1.089 51 I HN 0.292 nan 8.210 nan 0.000 0.441 52 L N -0.767 120.377 121.223 -0.131 0.000 2.291 52 L HA -0.094 4.254 4.340 0.013 0.000 0.214 52 L C 2.063 178.903 176.870 -0.050 0.000 1.120 52 L CA 0.728 55.510 54.840 -0.096 0.000 0.799 52 L CB -0.434 41.581 42.059 -0.074 0.000 0.925 52 L HN 0.238 nan 8.230 nan 0.000 0.446 53 L N -0.637 120.571 121.223 -0.025 0.000 2.509 53 L HA 0.265 4.613 4.340 0.013 0.000 0.222 53 L C 0.740 177.607 176.870 -0.006 0.000 1.123 53 L CA 0.178 55.015 54.840 -0.005 0.000 0.856 53 L CB -0.225 41.846 42.059 0.021 0.000 0.985 53 L HN 0.336 nan 8.230 nan 0.000 0.456 54 G N -0.497 108.295 108.800 -0.013 0.000 2.453 54 G HA2 -0.128 3.840 3.960 0.013 0.000 0.665 54 G HA3 -0.128 3.840 3.960 0.013 0.000 0.665 54 G C -0.580 174.331 174.900 0.018 0.000 1.411 54 G CA -0.586 44.512 45.100 -0.004 0.000 0.889 54 G HN -0.054 nan 8.290 nan 0.000 0.651 55 D N 0.595 121.010 120.400 0.026 0.000 2.133 55 D HA -0.139 4.509 4.640 0.013 0.000 0.195 55 D C 2.294 178.640 176.300 0.076 0.000 0.997 55 D CA 1.612 55.647 54.000 0.058 0.000 0.840 55 D CB 0.068 40.911 40.800 0.073 0.000 0.947 55 D HN 0.433 nan 8.370 nan 0.000 0.452 56 N N 0.317 119.055 118.700 0.062 0.000 2.223 56 N HA -0.094 4.654 4.740 0.013 0.000 0.185 56 N C 1.967 177.542 175.510 0.110 0.000 1.016 56 N CA 0.442 53.535 53.050 0.071 0.000 0.863 56 N CB -0.098 38.408 38.487 0.032 0.000 0.983 56 N HN 0.151 nan 8.380 nan 0.000 0.429 57 V N 2.845 122.816 119.914 0.095 0.000 2.229 57 V HA -0.242 3.886 4.120 0.013 0.000 0.243 57 V C 2.580 178.804 176.094 0.216 0.000 1.042 57 V CA 1.991 64.380 62.300 0.148 0.000 1.000 57 V CB -0.701 31.178 31.823 0.093 0.000 0.637 57 V HN 0.350 nan 8.190 nan 0.000 0.446 58 M N -0.264 119.419 119.600 0.138 0.000 2.213 58 M HA -0.128 4.360 4.480 0.013 0.000 0.263 58 M C 2.123 178.479 176.300 0.093 0.000 1.062 58 M CA 2.005 57.373 55.300 0.113 0.000 1.105 58 M CB -0.666 31.995 32.600 0.101 0.000 1.385 58 M HN 0.284 nan 8.290 nan 0.000 0.417 59 L N 0.262 121.556 121.223 0.119 0.000 2.079 59 L HA -0.109 4.239 4.340 0.013 0.000 0.210 59 L C 2.263 179.199 176.870 0.109 0.000 1.081 59 L CA 1.937 56.839 54.840 0.102 0.000 0.752 59 L CB -0.900 41.224 42.059 0.109 0.000 0.896 59 L HN 0.710 nan 8.230 nan 0.000 0.433 60 W N -0.849 120.435 121.300 -0.026 0.000 2.381 60 W HA -0.127 4.541 4.660 0.014 0.000 0.301 60 W C 2.180 178.648 176.519 -0.085 0.000 1.205 60 W CA 2.038 59.360 57.345 -0.038 0.000 1.285 60 W CB -0.467 28.980 29.460 -0.021 0.000 1.133 60 W HN -0.038 nan 8.180 nan 0.000 0.521 61 V N 0.545 120.304 119.914 -0.259 0.000 2.358 61 V HA -0.310 3.818 4.120 0.013 0.000 0.246 61 V C 2.261 177.962 176.094 -0.654 0.000 1.047 61 V CA 2.469 64.394 62.300 -0.625 0.000 1.035 61 V CB -1.534 30.078 31.823 -0.352 0.000 0.658 61 V HN 0.177 nan 8.190 nan 0.000 0.452 62 T N -0.036 114.319 114.554 -0.331 0.000 2.737 62 T HA -0.250 4.108 4.350 0.013 0.000 0.269 62 T C 1.867 176.457 174.700 -0.184 0.000 1.040 62 T CA 1.665 63.645 62.100 -0.200 0.000 1.142 62 T CB -0.261 68.582 68.868 -0.042 0.000 0.861 62 T HN 0.506 nan 8.240 nan 0.000 0.456 63 K N 0.725 121.002 120.400 -0.206 0.000 2.217 63 K HA 0.023 4.351 4.320 0.013 0.000 0.202 63 K C 2.378 178.811 176.600 -0.278 0.000 1.051 63 K CA 0.800 56.981 56.287 -0.177 0.000 0.952 63 K CB -0.006 32.425 32.500 -0.116 0.000 0.736 63 K HN 0.310 nan 8.250 nan 0.000 0.453 64 K N 0.430 120.565 120.400 -0.443 0.000 2.057 64 K HA -0.046 4.283 4.320 0.013 0.000 0.206 64 K C 1.840 178.294 176.600 -0.244 0.000 1.050 64 K CA 1.222 57.235 56.287 -0.456 0.000 0.935 64 K CB -0.122 32.014 32.500 -0.608 0.000 0.715 64 K HN 0.124 nan 8.250 nan 0.000 0.439 65 F N 1.596 121.360 119.950 -0.311 0.000 2.408 65 F HA -0.114 4.422 4.527 0.014 0.000 0.300 65 F C 1.345 177.013 175.800 -0.220 0.000 1.090 65 F CA 0.456 58.306 58.000 -0.251 0.000 1.427 65 F CB 0.114 38.966 39.000 -0.246 0.000 1.070 65 F HN 0.135 nan 8.300 nan 0.000 0.549 66 E N 0.552 120.715 120.200 -0.062 0.000 2.451 66 E HA 0.143 4.501 4.350 0.013 0.000 0.194 66 E C 0.056 176.514 176.600 -0.237 0.000 1.027 66 E CA -0.117 56.204 56.400 -0.131 0.000 0.914 66 E CB 0.213 29.858 29.700 -0.092 0.000 1.054 66 E HN 0.279 nan 8.360 nan 0.000 0.461 67 L N 2.090 123.121 121.223 -0.320 0.000 3.634 67 L HA -0.231 4.117 4.340 0.013 0.000 0.647 67 L C 1.015 177.653 176.870 -0.386 0.000 1.199 67 L CA -0.049 54.504 54.840 -0.478 0.000 1.027 67 L CB -0.935 41.029 42.059 -0.159 0.000 1.511 67 L HN 0.300 nan 8.230 nan 0.000 0.855 68 D N 1.768 121.837 120.400 -0.553 0.000 2.123 68 D HA -0.127 4.521 4.640 0.013 0.000 0.200 68 D C 1.654 177.874 176.300 -0.134 0.000 0.976 68 D CA 1.814 55.666 54.000 -0.246 0.000 0.831 68 D CB 0.075 40.762 40.800 -0.189 0.000 0.974 68 D HN 0.576 nan 8.370 nan 0.000 0.469 69 F N -0.181 119.817 119.950 0.079 0.000 2.802 69 F HA 0.267 4.802 4.527 0.013 0.000 0.302 69 F C 1.553 177.388 175.800 0.059 0.000 1.211 69 F CA -0.042 57.997 58.000 0.065 0.000 1.431 69 F CB -0.704 38.328 39.000 0.054 0.000 1.114 69 F HN -0.032 nan 8.300 nan 0.000 0.567 70 I N -2.536 118.144 120.570 0.184 0.000 4.706 70 I HA 0.202 4.380 4.170 0.013 0.000 0.321 70 I C -0.441 175.595 176.117 -0.134 0.000 1.249 70 I CA 0.038 61.412 61.300 0.123 0.000 1.321 70 I CB 0.452 38.616 38.000 0.273 0.000 1.342 70 I HN -0.146 nan 8.210 nan 0.000 0.463 71 F N 1.037 120.962 119.950 -0.042 0.000 2.579 71 F HA 0.366 4.901 4.527 0.013 0.000 0.324 71 F C 1.296 177.082 175.800 -0.023 0.000 1.058 71 F CA -0.988 56.993 58.000 -0.031 0.000 0.944 71 F CB 1.147 40.121 39.000 -0.044 0.000 1.245 71 F HN -0.165 nan 8.300 nan 0.000 0.477 72 E N 1.508 121.806 120.200 0.165 0.000 1.927 72 E HA -0.207 4.151 4.350 0.013 0.000 0.221 72 E C 1.697 178.352 176.600 0.091 0.000 0.965 72 E CA 1.967 58.428 56.400 0.101 0.000 0.881 72 E CB -0.531 29.224 29.700 0.093 0.000 0.810 72 E HN 0.852 nan 8.360 nan 0.000 0.569 73 G N -0.730 108.125 108.800 0.091 0.000 3.233 73 G HA2 0.380 4.348 3.960 0.013 0.000 0.227 73 G HA3 0.380 4.348 3.960 0.013 0.000 0.227 73 G C 0.212 175.138 174.900 0.043 0.000 1.175 73 G CA 0.356 45.489 45.100 0.054 0.000 0.781 73 G HN 0.717 nan 8.290 nan 0.000 0.542 74 G N 0.294 109.130 108.800 0.060 0.000 3.153 74 G HA2 -0.178 3.790 3.960 0.013 0.000 0.686 74 G HA3 -0.178 3.790 3.960 0.013 0.000 0.686 74 G C -0.417 174.460 174.900 -0.039 0.000 0.995 74 G CA -0.790 44.302 45.100 -0.014 0.000 0.783 74 G HN 0.403 nan 8.290 nan 0.000 0.551 75 K N 4.023 124.301 120.400 -0.203 0.000 2.267 75 K HA 0.302 4.630 4.320 0.013 0.000 0.282 75 K C -1.639 174.877 176.600 -0.140 0.000 1.078 75 K CA -1.683 54.489 56.287 -0.192 0.000 0.903 75 K CB 1.941 34.193 32.500 -0.414 0.000 1.111 75 K HN 0.169 nan 8.250 nan 0.000 0.475 76 P HA -0.168 nan 4.420 nan 0.000 0.222 76 P C 1.045 178.334 177.300 -0.019 0.000 1.142 76 P CA 0.857 63.949 63.100 -0.013 0.000 0.788 76 P CB 0.129 31.832 31.700 0.004 0.000 0.767 77 I N -1.035 119.521 120.570 -0.024 0.000 2.700 77 I HA -0.193 3.985 4.170 0.013 0.000 0.261 77 I C 1.521 177.710 176.117 0.119 0.000 1.219 77 I CA 1.024 62.357 61.300 0.055 0.000 1.463 77 I CB 0.057 38.097 38.000 0.068 0.000 1.092 77 I HN -0.175 nan 8.210 nan 0.000 0.452 78 V N 0.358 120.247 119.914 -0.041 0.000 2.358 78 V HA -0.236 3.892 4.120 0.013 0.000 0.246 78 V C 2.385 178.505 176.094 0.045 0.000 1.047 78 V CA 1.600 63.859 62.300 -0.067 0.000 1.035 78 V CB -0.377 31.345 31.823 -0.169 0.000 0.658 78 V HN 0.318 nan 8.190 nan 0.000 0.452 79 V N -0.195 119.736 119.914 0.029 0.000 2.626 79 V HA -0.201 3.927 4.120 0.013 0.000 0.252 79 V C 2.505 178.635 176.094 0.060 0.000 1.067 79 V CA 2.016 64.338 62.300 0.037 0.000 1.081 79 V CB -0.549 31.291 31.823 0.029 0.000 0.686 79 V HN 0.545 nan 8.190 nan 0.000 0.468 80 S N -0.029 115.719 115.700 0.080 0.000 2.356 80 S HA -0.125 4.353 4.470 0.013 0.000 0.223 80 S C 1.762 176.381 174.600 0.031 0.000 1.032 80 S CA 1.551 59.765 58.200 0.023 0.000 1.005 80 S CB -0.398 62.796 63.200 -0.010 0.000 0.867 80 S HN 0.532 nan 8.310 nan 0.000 0.449 81 F N 1.355 121.290 119.950 -0.025 0.000 2.171 81 F HA -0.004 4.531 4.527 0.013 0.000 0.300 81 F C 2.178 178.005 175.800 0.045 0.000 1.090 81 F CA 0.491 58.491 58.000 0.000 0.000 1.293 81 F CB -0.507 38.476 39.000 -0.028 0.000 1.013 81 F HN 0.164 nan 8.300 nan 0.000 0.486 82 L N 0.015 121.367 121.223 0.215 0.000 2.083 82 L HA -0.128 4.220 4.340 0.013 0.000 0.209 82 L C 2.388 179.358 176.870 0.167 0.000 1.083 82 L CA 2.023 56.968 54.840 0.174 0.000 0.752 82 L CB -1.420 40.691 42.059 0.086 0.000 0.899 82 L HN 0.168 nan 8.230 nan 0.000 0.433 83 A N -0.412 122.465 122.820 0.096 0.000 1.898 83 A HA -0.093 4.235 4.320 0.013 0.000 0.216 83 A C 2.467 180.103 177.584 0.087 0.000 1.181 83 A CA 1.646 53.707 52.037 0.040 0.000 0.620 83 A CB -0.723 18.266 19.000 -0.018 0.000 0.819 83 A HN 0.496 nan 8.150 nan 0.000 0.442 84 A N -1.176 121.696 122.820 0.087 0.000 1.933 84 A HA -0.039 4.289 4.320 0.013 0.000 0.218 84 A C 2.028 179.697 177.584 0.142 0.000 1.175 84 A CA 1.636 53.727 52.037 0.090 0.000 0.628 84 A CB -0.694 18.273 19.000 -0.055 0.000 0.814 84 A HN 0.648 nan 8.150 nan 0.000 0.444 85 F N 0.785 120.746 119.950 0.018 0.000 2.075 85 F HA -0.141 4.394 4.527 0.013 0.000 0.297 85 F C 2.263 178.064 175.800 0.001 0.000 1.113 85 F CA 1.947 59.948 58.000 0.002 0.000 1.218 85 F CB -0.479 38.527 39.000 0.009 0.000 0.984 85 F HN 0.020 nan 8.300 nan 0.000 0.472 86 V N -0.090 119.783 119.914 -0.068 0.000 2.407 86 V HA -0.285 3.843 4.120 0.013 0.000 0.248 86 V C 2.287 178.345 176.094 -0.061 0.000 1.055 86 V CA 1.751 63.930 62.300 -0.201 0.000 1.049 86 V CB -1.006 30.588 31.823 -0.383 0.000 0.662 86 V HN 0.356 nan 8.190 nan 0.000 0.455 87 F N 1.487 121.357 119.950 -0.133 0.000 2.134 87 F HA -0.166 4.369 4.527 0.013 0.000 0.299 87 F C 2.338 178.141 175.800 0.004 0.000 1.097 87 F CA 1.128 59.095 58.000 -0.054 0.000 1.264 87 F CB -0.940 38.029 39.000 -0.053 0.000 1.001 87 F HN 0.116 nan 8.300 nan 0.000 0.479 88 A N -0.500 122.393 122.820 0.122 0.000 1.902 88 A HA -0.142 4.186 4.320 0.013 0.000 0.217 88 A C 2.385 179.929 177.584 -0.067 0.000 1.181 88 A CA 2.034 54.051 52.037 -0.035 0.000 0.623 88 A CB -1.286 17.635 19.000 -0.132 0.000 0.818 88 A HN 0.210 nan 8.150 nan 0.000 0.443 89 V N -1.291 118.508 119.914 -0.191 0.000 2.427 89 V HA -0.209 3.920 4.120 0.013 0.000 0.248 89 V C 2.243 178.393 176.094 0.092 0.000 1.051 89 V CA 1.914 64.120 62.300 -0.158 0.000 1.048 89 V CB -0.992 30.619 31.823 -0.354 0.000 0.666 89 V HN 0.610 nan 8.190 nan 0.000 0.456 90 F N 0.746 120.700 119.950 0.006 0.000 2.095 90 F HA -0.217 4.319 4.527 0.014 0.000 0.298 90 F C 2.125 178.003 175.800 0.130 0.000 1.104 90 F CA 1.835 59.878 58.000 0.070 0.000 1.232 90 F CB -0.225 38.800 39.000 0.043 0.000 0.987 90 F HN 0.047 nan 8.300 nan 0.000 0.475 91 I N -0.047 120.681 120.570 0.264 0.000 2.202 91 I HA -0.290 3.888 4.170 0.013 0.000 0.242 91 I C 2.677 178.833 176.117 0.066 0.000 1.091 91 I CA 1.158 62.542 61.300 0.141 0.000 1.368 91 I CB -0.964 37.121 38.000 0.143 0.000 1.058 91 I HN 0.242 nan 8.210 nan 0.000 0.410 92 A N 0.257 123.102 122.820 0.042 0.000 1.902 92 A HA -0.315 4.013 4.320 0.013 0.000 0.217 92 A C 2.193 179.860 177.584 0.140 0.000 1.181 92 A CA 2.224 54.290 52.037 0.047 0.000 0.623 92 A CB -1.032 17.955 19.000 -0.021 0.000 0.818 92 A HN 0.553 nan 8.150 nan 0.000 0.443 93 H N 0.063 119.143 119.070 0.017 0.000 2.319 93 H HA -0.001 4.563 4.556 0.014 0.000 0.299 93 H C 2.146 177.434 175.328 -0.068 0.000 1.092 93 H CA 2.173 58.222 56.048 0.001 0.000 1.302 93 H CB -0.351 29.396 29.762 -0.023 0.000 1.373 93 H HN 0.372 nan 8.280 nan 0.000 0.497 94 A N 0.120 122.785 122.820 -0.257 0.000 1.908 94 A HA -0.169 4.159 4.320 0.013 0.000 0.218 94 A C 2.402 179.919 177.584 -0.111 0.000 1.181 94 A CA 1.541 53.353 52.037 -0.376 0.000 0.627 94 A CB -1.347 17.371 19.000 -0.469 0.000 0.818 94 A HN 0.588 nan 8.150 nan 0.000 0.445 95 F N 0.553 120.443 119.950 -0.100 0.000 2.095 95 F HA -0.175 4.360 4.527 0.013 0.000 0.298 95 F C 1.934 177.692 175.800 -0.070 0.000 1.104 95 F CA 1.978 59.960 58.000 -0.030 0.000 1.232 95 F CB -0.269 38.720 39.000 -0.017 0.000 0.987 95 F HN 0.151 nan 8.300 nan 0.000 0.475 96 L N -0.409 120.812 121.223 -0.003 0.000 2.044 96 L HA -0.098 4.250 4.340 0.013 0.000 0.205 96 L C 2.747 179.489 176.870 -0.213 0.000 1.075 96 L CA 1.087 55.871 54.840 -0.092 0.000 0.747 96 L CB -1.182 40.924 42.059 0.078 0.000 0.903 96 L HN 0.197 nan 8.230 nan 0.000 0.435 97 A N -0.275 122.340 122.820 -0.340 0.000 2.015 97 A HA -0.223 4.105 4.320 0.013 0.000 0.219 97 A C 2.318 179.574 177.584 -0.548 0.000 1.163 97 A CA 1.397 53.181 52.037 -0.421 0.000 0.646 97 A CB -0.552 18.075 19.000 -0.622 0.000 0.806 97 A HN 0.455 nan 8.150 nan 0.000 0.448 98 M N -0.361 118.916 119.600 -0.538 0.000 2.267 98 M HA -0.192 4.296 4.480 0.013 0.000 0.263 98 M C 1.901 177.968 176.300 -0.389 0.000 1.063 98 M CA 1.488 56.430 55.300 -0.596 0.000 1.090 98 M CB -0.194 32.349 32.600 -0.095 0.000 1.392 98 M HN 0.394 nan 8.290 nan 0.000 0.422 99 R N -0.086 120.242 120.500 -0.286 0.000 2.193 99 R HA -0.137 4.211 4.340 0.013 0.000 0.229 99 R C 1.607 177.850 176.300 -0.095 0.000 1.110 99 R CA 1.021 57.024 56.100 -0.161 0.000 0.988 99 R CB -0.179 30.032 30.300 -0.148 0.000 0.871 99 R HN 0.194 nan 8.270 nan 0.000 0.458 100 K N -0.498 119.817 120.400 -0.141 0.000 2.400 100 K HA 0.083 4.411 4.320 0.013 0.000 0.194 100 K C -0.256 176.477 176.600 0.221 0.000 1.033 100 K CA 0.174 56.478 56.287 0.029 0.000 1.021 100 K CB 0.144 32.712 32.500 0.114 0.000 0.808 100 K HN -0.121 nan 8.250 nan 0.000 0.505 101 F N 1.527 121.561 119.950 0.140 0.000 2.545 101 F HA 0.156 4.692 4.527 0.014 0.000 0.348 101 F C -1.578 174.289 175.800 0.112 0.000 1.163 101 F CA -2.721 55.346 58.000 0.112 0.000 1.331 101 F CB -0.472 38.544 39.000 0.026 0.000 1.138 101 F HN -0.121 nan 8.300 nan 0.000 0.602 102 P HA 0.107 nan 4.420 nan 0.000 0.271 102 P C 0.248 177.675 177.300 0.211 0.000 1.216 102 P CA 0.116 63.349 63.100 0.223 0.000 0.771 102 P CB 0.692 32.539 31.700 0.246 0.000 0.864 103 I N 1.983 122.651 120.570 0.164 0.000 4.082 103 I HA 0.158 4.336 4.170 0.013 0.000 0.337 103 I C -0.143 176.040 176.117 0.110 0.000 1.352 103 I CA 0.083 61.462 61.300 0.132 0.000 1.097 103 I CB -0.246 37.820 38.000 0.110 0.000 1.048 103 I HN 0.385 nan 8.210 nan 0.000 0.393 104 N N -3.117 115.662 118.700 0.132 0.000 2.732 104 N HA 0.095 4.843 4.740 0.013 0.000 0.259 104 N C 0.444 176.066 175.510 0.186 0.000 1.402 104 N CA -0.731 52.400 53.050 0.135 0.000 0.829 104 N CB 0.138 38.693 38.487 0.113 0.000 1.495 104 N HN -0.103 nan 8.380 nan 0.000 0.511 105 Y N 0.517 120.858 120.300 0.068 0.000 2.081 105 Y HA -0.119 4.439 4.550 0.013 0.000 0.280 105 Y C 2.101 178.086 175.900 0.142 0.000 1.163 105 Y CA 1.930 60.078 58.100 0.080 0.000 1.135 105 Y CB -0.073 38.408 38.460 0.034 0.000 0.970 105 Y HN 0.499 nan 8.280 nan 0.000 0.498 106 R N 0.490 120.955 120.500 -0.059 0.000 2.083 106 R HA -0.214 4.134 4.340 0.013 0.000 0.237 106 R C 2.256 178.519 176.300 -0.060 0.000 1.137 106 R CA 2.230 58.247 56.100 -0.138 0.000 0.951 106 R CB -0.719 29.582 30.300 0.003 0.000 0.851 106 R HN 0.613 nan 8.270 nan 0.000 0.434 107 Q N -1.228 118.601 119.800 0.048 0.000 2.084 107 Q HA -0.208 4.140 4.340 0.013 0.000 0.202 107 Q C 1.942 178.049 176.000 0.179 0.000 0.978 107 Q CA 1.708 57.575 55.803 0.106 0.000 0.844 107 Q CB -0.289 28.523 28.738 0.124 0.000 0.898 107 Q HN 0.362 nan 8.270 nan 0.000 0.426 108 Y N 1.148 121.493 120.300 0.075 0.000 2.145 108 Y HA -0.256 4.302 4.550 0.013 0.000 0.286 108 Y C 2.070 178.011 175.900 0.069 0.000 1.145 108 Y CA 1.325 59.517 58.100 0.154 0.000 1.148 108 Y CB -0.256 38.289 38.460 0.141 0.000 0.981 108 Y HN 0.119 nan 8.280 nan 0.000 0.507 109 L N 0.035 121.319 121.223 0.102 0.000 2.017 109 L HA -0.171 4.177 4.340 0.013 0.000 0.208 109 L C 2.549 179.380 176.870 -0.065 0.000 1.073 109 L CA 2.817 57.624 54.840 -0.055 0.000 0.745 109 L CB -1.386 40.431 42.059 -0.405 0.000 0.894 109 L HN 0.484 nan 8.230 nan 0.000 0.432 110 T N -3.293 111.226 114.554 -0.057 0.000 2.867 110 T HA -0.217 4.141 4.350 0.013 0.000 0.268 110 T C 1.842 176.532 174.700 -0.017 0.000 1.057 110 T CA 1.434 63.509 62.100 -0.041 0.000 1.136 110 T CB -1.038 67.804 68.868 -0.043 0.000 0.874 110 T HN 0.334 nan 8.240 nan 0.000 0.466 111 F N 2.053 121.950 119.950 -0.087 0.000 2.163 111 F HA 0.235 4.770 4.527 0.013 0.000 0.297 111 F C 2.433 178.114 175.800 -0.198 0.000 1.094 111 F CA 1.092 59.052 58.000 -0.067 0.000 1.290 111 F CB -0.181 38.836 39.000 0.027 0.000 1.017 111 F HN 0.026 nan 8.300 nan 0.000 0.483 112 K N -0.462 119.819 120.400 -0.199 0.000 2.057 112 K HA -0.158 4.170 4.320 0.013 0.000 0.207 112 K C 1.920 178.309 176.600 -0.352 0.000 1.049 112 K CA 1.985 57.966 56.287 -0.510 0.000 0.931 112 K CB -0.363 31.807 32.500 -0.551 0.000 0.714 112 K HN 0.237 nan 8.250 nan 0.000 0.440 113 T N -0.287 114.144 114.554 -0.206 0.000 2.708 113 T HA -0.175 4.183 4.350 0.013 0.000 0.266 113 T C 1.571 176.173 174.700 -0.164 0.000 1.037 113 T CA 1.744 63.756 62.100 -0.147 0.000 1.146 113 T CB -0.476 68.343 68.868 -0.081 0.000 0.865 113 T HN 0.437 nan 8.240 nan 0.000 0.435 114 H N 1.490 120.381 119.070 -0.298 0.000 2.319 114 H HA 0.003 4.567 4.556 0.014 0.000 0.299 114 H C 2.319 177.426 175.328 -0.368 0.000 1.092 114 H CA 1.972 57.823 56.048 -0.329 0.000 1.302 114 H CB -0.131 29.386 29.762 -0.407 0.000 1.373 114 H HN 0.270 nan 8.280 nan 0.000 0.497 115 K N -0.138 119.950 120.400 -0.521 0.000 2.063 115 K HA -0.169 4.159 4.320 0.013 0.000 0.208 115 K C 1.422 177.826 176.600 -0.326 0.000 1.048 115 K CA 1.985 57.988 56.287 -0.474 0.000 0.928 115 K CB -0.033 32.171 32.500 -0.494 0.000 0.713 115 K HN 0.343 nan 8.250 nan 0.000 0.442 116 D N 0.678 120.905 120.400 -0.289 0.000 2.183 116 D HA -0.105 4.543 4.640 0.013 0.000 0.203 116 D C 1.992 178.189 176.300 -0.171 0.000 0.969 116 D CA 0.803 54.684 54.000 -0.199 0.000 0.842 116 D CB 0.021 40.721 40.800 -0.166 0.000 0.957 116 D HN 0.256 nan 8.370 nan 0.000 0.484 117 L N -0.009 121.092 121.223 -0.203 0.000 2.095 117 L HA -0.062 4.286 4.340 0.013 0.000 0.204 117 L C 2.488 179.241 176.870 -0.195 0.000 1.080 117 L CA 0.604 55.341 54.840 -0.172 0.000 0.759 117 L CB -0.162 41.802 42.059 -0.159 0.000 0.914 117 L HN -0.003 nan 8.230 nan 0.000 0.439 118 M N -0.486 118.931 119.600 -0.303 0.000 2.132 118 M HA -0.135 4.353 4.480 0.013 0.000 0.263 118 M C 0.800 177.027 176.300 -0.122 0.000 1.065 118 M CA 1.165 56.305 55.300 -0.267 0.000 1.122 118 M CB -0.668 31.670 32.600 -0.437 0.000 1.365 118 M HN 0.189 nan 8.290 nan 0.000 0.411 119 R N 0.462 120.896 120.500 -0.110 0.000 3.416 119 R HA -0.186 4.162 4.340 0.013 0.000 0.263 119 R C 0.070 176.373 176.300 0.004 0.000 1.053 119 R CA 0.292 56.360 56.100 -0.053 0.000 0.705 119 R CB -2.528 27.743 30.300 -0.048 0.000 1.124 119 R HN 0.549 nan 8.270 nan 0.000 0.444 120 H N -0.647 118.367 119.070 -0.093 0.000 2.594 120 H HA 0.178 4.742 4.556 0.013 0.000 0.304 120 H C 1.429 176.758 175.328 0.001 0.000 1.068 120 H CA 0.431 56.449 56.048 -0.050 0.000 1.308 120 H CB 1.158 30.878 29.762 -0.069 0.000 1.409 120 H HN 0.313 nan 8.280 nan 0.000 0.460 121 G N 4.421 113.003 108.800 -0.364 0.000 2.586 121 G HA2 -0.340 3.628 3.960 0.013 0.000 0.218 121 G HA3 -0.340 3.628 3.960 0.013 0.000 0.218 121 G C 1.057 175.839 174.900 -0.196 0.000 1.216 121 G CA 0.934 45.887 45.100 -0.245 0.000 0.786 121 G HN 0.628 nan 8.290 nan 0.000 0.583 122 D N -0.314 119.877 120.400 -0.349 0.000 2.218 122 D HA -0.027 4.621 4.640 0.013 0.000 0.204 122 D C 2.682 179.108 176.300 0.210 0.000 0.976 122 D CA 1.218 55.221 54.000 0.006 0.000 0.853 122 D CB -0.325 40.541 40.800 0.110 0.000 0.939 122 D HN 0.279 nan 8.370 nan 0.000 0.481 123 T N -0.506 114.203 114.554 0.259 0.000 2.851 123 T HA -0.067 4.291 4.350 0.013 0.000 0.262 123 T C 1.981 176.935 174.700 0.423 0.000 1.043 123 T CA 1.312 63.651 62.100 0.399 0.000 1.140 123 T CB -0.316 68.752 68.868 0.334 0.000 0.872 123 T HN 0.119 nan 8.240 nan 0.000 0.446 124 T N 2.626 117.331 114.554 0.253 0.000 2.788 124 T HA 0.057 4.415 4.350 0.013 0.000 0.268 124 T C 1.929 176.831 174.700 0.336 0.000 1.044 124 T CA 0.808 63.065 62.100 0.262 0.000 1.139 124 T CB -0.417 68.522 68.868 0.117 0.000 0.867 124 T HN 0.240 nan 8.240 nan 0.000 0.454 125 L N -0.835 120.544 121.223 0.260 0.000 2.191 125 L HA -0.063 4.285 4.340 0.013 0.000 0.212 125 L C 2.330 179.369 176.870 0.282 0.000 1.103 125 L CA 1.079 56.056 54.840 0.227 0.000 0.769 125 L CB -0.351 41.807 42.059 0.166 0.000 0.908 125 L HN 0.419 nan 8.230 nan 0.000 0.438 126 W N 0.047 121.493 121.300 0.244 0.000 2.409 126 W HA -0.215 4.453 4.660 0.014 0.000 0.299 126 W C 2.462 179.138 176.519 0.263 0.000 1.203 126 W CA 1.002 58.484 57.345 0.228 0.000 1.298 126 W CB -0.353 29.262 29.460 0.259 0.000 1.127 126 W HN 0.203 nan 8.180 nan 0.000 0.528 127 W N 1.083 122.567 121.300 0.307 0.000 2.338 127 W HA -0.261 4.407 4.660 0.013 0.000 0.304 127 W C 1.811 178.297 176.519 -0.055 0.000 1.212 127 W CA 2.089 59.504 57.345 0.117 0.000 1.264 127 W CB -0.680 28.977 29.460 0.329 0.000 1.142 127 W HN -0.098 nan 8.180 nan 0.000 0.512 128 I N 0.730 121.375 120.570 0.126 0.000 2.226 128 I HA -0.369 3.809 4.170 0.013 0.000 0.245 128 I C 2.660 178.736 176.117 -0.067 0.000 1.100 128 I CA 1.477 62.797 61.300 0.033 0.000 1.374 128 I CB -0.706 37.367 38.000 0.121 0.000 1.057 128 I HN 0.041 nan 8.210 nan 0.000 0.413 129 Q N 0.543 120.256 119.800 -0.144 0.000 2.061 129 Q HA -0.246 4.102 4.340 0.013 0.000 0.204 129 Q C 2.471 178.385 176.000 -0.143 0.000 0.984 129 Q CA 2.066 57.751 55.803 -0.197 0.000 0.846 129 Q CB -0.301 28.190 28.738 -0.412 0.000 0.902 129 Q HN 0.602 nan 8.270 nan 0.000 0.421 130 A N 0.601 123.115 122.820 -0.510 0.000 1.877 130 A HA -0.200 4.129 4.320 0.013 0.000 0.216 130 A C 2.067 179.523 177.584 -0.213 0.000 1.186 130 A CA 1.475 53.307 52.037 -0.341 0.000 0.620 130 A CB -0.524 17.994 19.000 -0.804 0.000 0.822 130 A HN 0.295 nan 8.150 nan 0.000 0.443 131 M N -0.098 119.259 119.600 -0.405 0.000 2.067 131 M HA -0.159 4.330 4.480 0.013 0.000 0.260 131 M C 2.487 178.776 176.300 -0.017 0.000 1.069 131 M CA 2.243 57.384 55.300 -0.265 0.000 1.117 131 M CB -0.933 31.490 32.600 -0.294 0.000 1.334 131 M HN 0.705 nan 8.290 nan 0.000 0.407 132 T N -1.959 112.609 114.554 0.022 0.000 2.833 132 T HA -0.071 4.287 4.350 0.013 0.000 0.269 132 T C 1.846 176.528 174.700 -0.031 0.000 1.054 132 T CA 1.393 63.530 62.100 0.062 0.000 1.135 132 T CB -1.249 67.705 68.868 0.144 0.000 0.869 132 T HN 0.506 nan 8.240 nan 0.000 0.466 133 G N 0.439 109.227 108.800 -0.021 0.000 2.404 133 G HA2 -0.097 3.871 3.960 0.013 0.000 0.215 133 G HA3 -0.097 3.871 3.960 0.013 0.000 0.215 133 G C 1.247 176.104 174.900 -0.071 0.000 1.174 133 G CA 0.602 45.589 45.100 -0.189 0.000 0.780 133 G HN 0.468 nan 8.290 nan 0.000 0.537 134 F N 2.544 122.494 119.950 -0.000 0.000 2.134 134 F HA 0.035 4.570 4.527 0.013 0.000 0.299 134 F C 2.765 178.723 175.800 0.263 0.000 1.097 134 F CA 1.236 59.311 58.000 0.124 0.000 1.264 134 F CB -0.338 38.606 39.000 -0.094 0.000 1.001 134 F HN 0.225 nan 8.300 nan 0.000 0.479 135 A N 0.274 123.179 122.820 0.142 0.000 1.933 135 A HA -0.201 4.127 4.320 0.013 0.000 0.218 135 A C 2.264 179.928 177.584 0.134 0.000 1.175 135 A CA 1.794 53.918 52.037 0.145 0.000 0.628 135 A CB -0.813 18.259 19.000 0.120 0.000 0.814 135 A HN 0.490 nan 8.150 nan 0.000 0.444 136 M N -1.721 117.888 119.600 0.016 0.000 2.549 136 M HA -0.018 4.470 4.480 0.013 0.000 0.260 136 M C 1.483 177.839 176.300 0.093 0.000 1.076 136 M CA 0.668 55.997 55.300 0.049 0.000 1.090 136 M CB -0.328 32.276 32.600 0.008 0.000 1.418 136 M HN 0.427 nan 8.290 nan 0.000 0.486 137 F N 0.140 119.978 119.950 -0.187 0.000 2.134 137 F HA -0.189 4.345 4.527 0.013 0.000 0.299 137 F C 1.724 177.262 175.800 -0.436 0.000 1.097 137 F CA 1.857 59.602 58.000 -0.425 0.000 1.264 137 F CB -0.530 37.874 39.000 -0.993 0.000 1.001 137 F HN 0.046 nan 8.300 nan 0.000 0.479 138 F N -1.204 118.813 119.950 0.111 0.000 2.262 138 F HA 0.032 4.568 4.527 0.014 0.000 0.292 138 F C 2.129 177.941 175.800 0.020 0.000 1.081 138 F CA 0.549 58.567 58.000 0.029 0.000 1.355 138 F CB -0.971 37.992 39.000 -0.061 0.000 1.069 138 F HN -0.207 nan 8.300 nan 0.000 0.506 139 L N -0.099 121.241 121.223 0.195 0.000 2.044 139 L HA 0.020 4.368 4.340 0.013 0.000 0.205 139 L C 2.746 179.636 176.870 0.033 0.000 1.075 139 L CA 1.353 56.244 54.840 0.086 0.000 0.747 139 L CB -1.319 40.781 42.059 0.068 0.000 0.903 139 L HN 0.259 nan 8.230 nan 0.000 0.435 140 G N -0.805 108.019 108.800 0.040 0.000 2.408 140 G HA2 -0.205 3.763 3.960 0.013 0.000 0.217 140 G HA3 -0.205 3.763 3.960 0.013 0.000 0.217 140 G C 1.725 176.425 174.900 -0.334 0.000 1.150 140 G CA 0.836 45.840 45.100 -0.159 0.000 0.776 140 G HN 0.314 nan 8.290 nan 0.000 0.542 141 S N 0.175 115.793 115.700 -0.137 0.000 2.370 141 S HA -0.140 4.338 4.470 0.013 0.000 0.226 141 S C 2.529 177.101 174.600 -0.046 0.000 1.033 141 S CA 1.258 59.401 58.200 -0.095 0.000 1.011 141 S CB -0.301 63.010 63.200 0.186 0.000 0.852 141 S HN 0.205 nan 8.310 nan 0.000 0.457 142 V N 1.399 121.318 119.914 0.009 0.000 2.287 142 V HA -0.231 3.897 4.120 0.013 0.000 0.248 142 V C 2.298 178.425 176.094 0.055 0.000 1.053 142 V CA 2.360 64.686 62.300 0.042 0.000 1.027 142 V CB -0.856 30.974 31.823 0.012 0.000 0.646 142 V HN 0.542 nan 8.190 nan 0.000 0.447 143 H N -0.081 118.926 119.070 -0.104 0.000 2.326 143 H HA -0.076 4.488 4.556 0.013 0.000 0.301 143 H C 2.040 177.305 175.328 -0.105 0.000 1.081 143 H CA 1.840 57.846 56.048 -0.069 0.000 1.334 143 H CB -0.336 29.412 29.762 -0.022 0.000 1.385 143 H HN 0.305 nan 8.280 nan 0.000 0.504 144 L N -0.872 120.096 121.223 -0.425 0.000 2.042 144 L HA -0.222 4.126 4.340 0.013 0.000 0.210 144 L C 2.210 178.891 176.870 -0.315 0.000 1.076 144 L CA 1.634 56.086 54.840 -0.646 0.000 0.749 144 L CB -0.563 40.686 42.059 -1.350 0.000 0.893 144 L HN 0.326 nan 8.230 nan 0.000 0.432 145 Y N 0.427 120.628 120.300 -0.164 0.000 2.181 145 Y HA -0.240 4.318 4.550 0.013 0.000 0.288 145 Y C 2.363 178.273 175.900 0.017 0.000 1.146 145 Y CA 1.475 59.641 58.100 0.109 0.000 1.164 145 Y CB -0.078 38.486 38.460 0.173 0.000 0.982 145 Y HN 0.034 nan 8.280 nan 0.000 0.515 146 I N -0.844 119.750 120.570 0.039 0.000 2.179 146 I HA -0.347 3.831 4.170 0.013 0.000 0.242 146 I C 2.174 178.233 176.117 -0.096 0.000 1.088 146 I CA 1.121 62.420 61.300 -0.002 0.000 1.357 146 I CB -0.371 37.676 38.000 0.078 0.000 1.051 146 I HN 0.250 nan 8.210 nan 0.000 0.409 147 M N -0.338 119.166 119.600 -0.159 0.000 2.159 147 M HA -0.223 4.266 4.480 0.013 0.000 0.263 147 M C 2.333 178.555 176.300 -0.131 0.000 1.063 147 M CA 1.780 56.989 55.300 -0.151 0.000 1.110 147 M CB -0.974 31.476 32.600 -0.251 0.000 1.374 147 M HN 0.366 nan 8.290 nan 0.000 0.411 148 M N -0.001 119.495 119.600 -0.174 0.000 2.349 148 M HA -0.124 4.364 4.480 0.013 0.000 0.266 148 M C 1.626 177.789 176.300 -0.227 0.000 1.076 148 M CA 1.723 56.920 55.300 -0.170 0.000 1.126 148 M CB -0.087 32.426 32.600 -0.145 0.000 1.392 148 M HN 0.366 nan 8.290 nan 0.000 0.440 149 T N -2.990 111.382 114.554 -0.304 0.000 3.022 149 T HA 0.165 4.524 4.350 0.013 0.000 0.250 149 T C 0.871 175.497 174.700 -0.124 0.000 1.060 149 T CA -0.113 61.829 62.100 -0.264 0.000 1.013 149 T CB 0.158 68.777 68.868 -0.416 0.000 0.982 149 T HN 0.502 nan 8.240 nan 0.000 0.508 150 Q N 1.301 121.044 119.800 -0.095 0.000 2.333 150 Q HA 0.233 4.581 4.340 0.013 0.000 0.365 150 Q C -2.004 173.963 176.000 -0.056 0.000 0.882 150 Q CA -1.660 54.112 55.803 -0.052 0.000 1.124 150 Q CB 1.514 30.237 28.738 -0.026 0.000 1.345 150 Q HN 0.343 nan 8.270 nan 0.000 0.409 151 P HA -0.238 nan 4.420 nan 0.000 0.220 151 P C 1.121 178.401 177.300 -0.034 0.000 1.148 151 P CA 1.260 64.339 63.100 -0.035 0.000 0.803 151 P CB 0.286 31.970 31.700 -0.027 0.000 0.782 152 Q N 0.811 120.557 119.800 -0.089 0.000 2.482 152 Q HA -0.026 4.322 4.340 0.013 0.000 0.209 152 Q C 0.903 176.869 176.000 -0.057 0.000 0.961 152 Q CA 1.369 57.088 55.803 -0.140 0.000 0.945 152 Q CB -1.308 27.105 28.738 -0.541 0.000 1.012 152 Q HN 0.276 nan 8.270 nan 0.000 0.515 153 T N -2.170 112.342 114.554 -0.070 0.000 3.214 153 T HA 0.452 4.810 4.350 0.013 0.000 0.264 153 T C 0.441 175.146 174.700 0.008 0.000 1.012 153 T CA -0.494 61.554 62.100 -0.087 0.000 0.901 153 T CB -0.295 68.461 68.868 -0.186 0.000 1.070 153 T HN 0.153 nan 8.240 nan 0.000 0.561 154 I N 1.832 122.425 120.570 0.039 0.000 2.331 154 I HA 0.678 4.856 4.170 0.013 0.000 0.292 154 I C 0.793 176.965 176.117 0.092 0.000 0.998 154 I CA -0.309 61.028 61.300 0.062 0.000 1.267 154 I CB 1.212 39.246 38.000 0.058 0.000 1.386 154 I HN 0.504 nan 8.210 nan 0.000 0.476 155 G N 6.759 115.629 108.800 0.116 0.000 2.316 155 G HA2 0.170 4.138 3.960 0.013 0.000 0.296 155 G HA3 0.170 4.138 3.960 0.013 0.000 0.296 155 G C -2.746 172.276 174.900 0.203 0.000 1.399 155 G CA -0.505 44.684 45.100 0.148 0.000 0.833 155 G HN 0.284 nan 8.290 nan 0.000 0.565 156 P HA -0.051 nan 4.420 nan 0.000 0.218 156 P C 1.621 179.054 177.300 0.222 0.000 1.148 156 P CA 1.435 64.661 63.100 0.210 0.000 0.822 156 P CB 0.345 32.132 31.700 0.145 0.000 0.784 157 V N 0.042 120.100 119.914 0.240 0.000 2.403 157 V HA -0.071 4.057 4.120 0.013 0.000 0.239 157 V C 2.754 179.006 176.094 0.263 0.000 1.041 157 V CA 1.827 64.282 62.300 0.257 0.000 1.051 157 V CB -1.314 30.716 31.823 0.345 0.000 0.704 157 V HN 0.095 nan 8.190 nan 0.000 0.472 158 S N 0.711 116.560 115.700 0.248 0.000 2.370 158 S HA -0.198 4.280 4.470 0.013 0.000 0.226 158 S C 2.184 176.903 174.600 0.197 0.000 1.033 158 S CA 1.885 60.207 58.200 0.203 0.000 1.011 158 S CB -0.333 62.943 63.200 0.126 0.000 0.852 158 S HN 0.555 nan 8.310 nan 0.000 0.457 159 S N 1.568 117.353 115.700 0.141 0.000 2.383 159 S HA -0.031 4.447 4.470 0.013 0.000 0.227 159 S C 2.132 176.746 174.600 0.023 0.000 1.026 159 S CA 0.947 59.165 58.200 0.029 0.000 0.981 159 S CB -0.300 62.839 63.200 -0.103 0.000 0.818 159 S HN 0.477 nan 8.310 nan 0.000 0.472 160 S N 1.031 116.822 115.700 0.152 0.000 2.402 160 S HA 0.012 4.490 4.470 0.013 0.000 0.229 160 S C 1.428 176.077 174.600 0.081 0.000 1.021 160 S CA 0.637 58.921 58.200 0.140 0.000 0.974 160 S CB -0.329 62.968 63.200 0.162 0.000 0.800 160 S HN 0.550 nan 8.310 nan 0.000 0.484 161 F N 2.892 122.840 119.950 -0.005 0.000 2.051 161 F HA -0.082 4.453 4.527 0.013 0.000 0.296 161 F C 2.450 178.249 175.800 -0.003 0.000 1.122 161 F CA 1.745 59.726 58.000 -0.031 0.000 1.201 161 F CB -0.495 38.521 39.000 0.026 0.000 0.978 161 F HN 0.008 nan 8.300 nan 0.000 0.472 162 R N -0.006 120.527 120.500 0.055 0.000 2.091 162 R HA -0.263 4.085 4.340 0.013 0.000 0.238 162 R C 2.245 178.537 176.300 -0.013 0.000 1.136 162 R CA 2.071 58.168 56.100 -0.005 0.000 0.959 162 R CB -0.565 29.807 30.300 0.120 0.000 0.856 162 R HN 0.426 nan 8.270 nan 0.000 0.437 163 M N -0.090 119.532 119.600 0.037 0.000 2.108 163 M HA -0.130 4.359 4.480 0.013 0.000 0.261 163 M C 1.471 177.808 176.300 0.062 0.000 1.066 163 M CA 1.729 57.094 55.300 0.108 0.000 1.107 163 M CB 0.176 32.790 32.600 0.023 0.000 1.356 163 M HN 0.112 nan 8.290 nan 0.000 0.406 164 V N -2.109 117.729 119.914 -0.128 0.000 2.721 164 V HA 0.039 4.167 4.120 0.013 0.000 0.236 164 V C 2.077 177.929 176.094 -0.404 0.000 1.116 164 V CA 1.226 63.371 62.300 -0.259 0.000 1.148 164 V CB -0.367 31.264 31.823 -0.320 0.000 0.886 164 V HN 0.399 nan 8.190 nan 0.000 0.490 165 S N 0.304 115.703 115.700 -0.500 0.000 2.368 165 S HA -0.177 4.302 4.470 0.013 0.000 0.225 165 S C 1.548 175.984 174.600 -0.274 0.000 1.030 165 S CA 1.488 59.368 58.200 -0.533 0.000 0.999 165 S CB -0.241 62.249 63.200 -1.185 0.000 0.844 165 S HN 0.652 nan 8.310 nan 0.000 0.459 166 E N -0.640 119.388 120.200 -0.287 0.000 2.437 166 E HA 0.031 4.389 4.350 0.013 0.000 0.189 166 E C -0.849 175.847 176.600 0.160 0.000 1.054 166 E CA -0.380 56.008 56.400 -0.021 0.000 0.874 166 E CB -0.016 29.657 29.700 -0.045 0.000 1.011 166 E HN 0.501 nan 8.360 nan 0.000 0.474 167 W N 0.422 121.683 121.300 -0.065 0.000 6.562 167 W HA -0.243 4.425 4.660 0.013 0.000 0.418 167 W C 0.911 177.300 176.519 -0.218 0.000 1.645 167 W CA 0.146 57.438 57.345 -0.090 0.000 1.086 167 W CB -1.410 27.973 29.460 -0.128 0.000 2.865 167 W HN 0.257 nan 8.180 nan 0.000 1.517 168 M N -0.003 119.589 119.600 -0.013 0.000 2.465 168 M HA 0.023 4.511 4.480 0.013 0.000 0.249 168 M C 2.106 178.356 176.300 -0.084 0.000 1.130 168 M CA 0.555 55.769 55.300 -0.144 0.000 1.067 168 M CB -0.851 31.669 32.600 -0.133 0.000 1.394 168 M HN 0.596 nan 8.290 nan 0.000 0.483 169 W N 2.387 123.758 121.300 0.117 0.000 2.374 169 W HA -0.011 4.657 4.660 0.014 0.000 0.288 169 W C -1.194 175.530 176.519 0.341 0.000 1.218 169 W CA 0.884 58.434 57.345 0.341 0.000 1.245 169 W CB -2.608 26.952 29.460 0.167 0.000 1.126 169 W HN 0.169 nan 8.180 nan 0.000 0.545 170 P HA -0.211 nan 4.420 nan 0.000 0.217 170 P C 2.236 179.436 177.300 -0.166 0.000 1.150 170 P CA 1.551 64.336 63.100 -0.525 0.000 0.832 170 P CB -0.332 30.887 31.700 -0.801 0.000 0.787 171 L N -1.698 119.405 121.223 -0.200 0.000 2.056 171 L HA -0.154 4.194 4.340 0.013 0.000 0.207 171 L C 2.716 179.542 176.870 -0.073 0.000 1.078 171 L CA 1.637 56.374 54.840 -0.171 0.000 0.749 171 L CB -0.827 41.060 42.059 -0.287 0.000 0.901 171 L HN -0.187 nan 8.230 nan 0.000 0.433 172 Y N -0.484 119.843 120.300 0.045 0.000 2.224 172 Y HA -0.248 4.310 4.550 0.013 0.000 0.289 172 Y C 2.272 178.178 175.900 0.011 0.000 1.146 172 Y CA 1.355 59.489 58.100 0.056 0.000 1.182 172 Y CB -0.669 37.911 38.460 0.200 0.000 0.983 172 Y HN 0.208 nan 8.280 nan 0.000 0.524 173 L N -0.798 120.512 121.223 0.145 0.000 2.017 173 L HA -0.161 4.187 4.340 0.013 0.000 0.208 173 L C 2.243 179.191 176.870 0.130 0.000 1.073 173 L CA 1.493 56.289 54.840 -0.073 0.000 0.745 173 L CB -0.906 41.118 42.059 -0.057 0.000 0.894 173 L HN 0.016 nan 8.230 nan 0.000 0.432 174 V N -0.669 119.300 119.914 0.092 0.000 2.307 174 V HA -0.251 3.877 4.120 0.013 0.000 0.245 174 V C 2.449 178.626 176.094 0.139 0.000 1.045 174 V CA 1.602 63.959 62.300 0.096 0.000 1.024 174 V CB -0.760 31.078 31.823 0.026 0.000 0.651 174 V HN 0.488 nan 8.190 nan 0.000 0.449 175 L N -0.012 121.268 121.223 0.095 0.000 2.127 175 L HA -0.154 4.194 4.340 0.013 0.000 0.211 175 L C 2.167 179.079 176.870 0.071 0.000 1.089 175 L CA 1.829 56.715 54.840 0.078 0.000 0.757 175 L CB -0.805 41.288 42.059 0.058 0.000 0.899 175 L HN 0.332 nan 8.230 nan 0.000 0.434 176 L N -1.025 120.237 121.223 0.065 0.000 1.989 176 L HA -0.202 4.146 4.340 0.013 0.000 0.211 176 L C 2.218 179.024 176.870 -0.106 0.000 1.071 176 L CA 2.037 56.837 54.840 -0.066 0.000 0.749 176 L CB -0.931 41.018 42.059 -0.184 0.000 0.890 176 L HN 0.225 nan 8.230 nan 0.000 0.431 177 F N -0.187 119.741 119.950 -0.036 0.000 2.206 177 F HA -0.026 4.509 4.527 0.013 0.000 0.298 177 F C 2.478 178.285 175.800 0.012 0.000 1.090 177 F CA 1.119 59.109 58.000 -0.016 0.000 1.323 177 F CB -1.196 37.794 39.000 -0.018 0.000 1.028 177 F HN 0.205 nan 8.300 nan 0.000 0.492 178 A N -0.366 122.575 122.820 0.201 0.000 1.858 178 A HA -0.156 4.172 4.320 0.013 0.000 0.216 178 A C 2.363 180.014 177.584 0.111 0.000 1.190 178 A CA 1.937 54.054 52.037 0.133 0.000 0.617 178 A CB -1.302 17.754 19.000 0.094 0.000 0.827 178 A HN 0.221 nan 8.150 nan 0.000 0.443 179 V N -0.447 119.510 119.914 0.071 0.000 2.667 179 V HA -0.122 4.006 4.120 0.013 0.000 0.252 179 V C 2.332 178.471 176.094 0.075 0.000 1.065 179 V CA 2.634 64.974 62.300 0.066 0.000 1.083 179 V CB -0.312 31.522 31.823 0.018 0.000 0.692 179 V HN 0.614 nan 8.190 nan 0.000 0.468 180 E N -0.083 120.132 120.200 0.025 0.000 2.107 180 E HA -0.049 4.309 4.350 0.013 0.000 0.191 180 E C 2.022 178.650 176.600 0.047 0.000 0.982 180 E CA 1.237 57.635 56.400 -0.004 0.000 0.809 180 E CB -0.236 29.404 29.700 -0.101 0.000 0.756 180 E HN 0.600 nan 8.360 nan 0.000 0.459 181 L N -0.773 120.502 121.223 0.087 0.000 2.072 181 L HA -0.128 4.220 4.340 0.013 0.000 0.205 181 L C 2.354 179.294 176.870 0.117 0.000 1.079 181 L CA 1.350 56.252 54.840 0.103 0.000 0.752 181 L CB -0.419 41.718 42.059 0.129 0.000 0.906 181 L HN 0.267 nan 8.230 nan 0.000 0.436 182 H N -0.130 118.969 119.070 0.049 0.000 2.321 182 H HA -0.130 4.434 4.556 0.013 0.000 0.300 182 H C 2.090 177.454 175.328 0.059 0.000 1.087 182 H CA 1.877 57.952 56.048 0.046 0.000 1.319 182 H CB -0.150 29.636 29.762 0.040 0.000 1.379 182 H HN 0.234 nan 8.280 nan 0.000 0.501 183 G N -0.823 108.082 108.800 0.175 0.000 2.404 183 G HA2 -0.281 3.687 3.960 0.013 0.000 0.215 183 G HA3 -0.281 3.687 3.960 0.013 0.000 0.215 183 G C 1.964 176.914 174.900 0.083 0.000 1.174 183 G CA 1.156 46.325 45.100 0.116 0.000 0.780 183 G HN 0.578 nan 8.290 nan 0.000 0.537 184 S N 0.367 116.115 115.700 0.079 0.000 2.355 184 S HA -0.086 4.392 4.470 0.013 0.000 0.222 184 S C 2.287 176.960 174.600 0.121 0.000 1.031 184 S CA 1.391 59.645 58.200 0.091 0.000 0.993 184 S CB -0.574 62.666 63.200 0.066 0.000 0.859 184 S HN 0.092 nan 8.310 nan 0.000 0.453 185 V N 2.505 122.476 119.914 0.095 0.000 2.407 185 V HA -0.035 4.093 4.120 0.013 0.000 0.248 185 V C 2.901 179.093 176.094 0.163 0.000 1.055 185 V CA 1.765 64.151 62.300 0.143 0.000 1.049 185 V CB -1.685 30.189 31.823 0.086 0.000 0.662 185 V HN 0.660 nan 8.190 nan 0.000 0.455 186 G N -0.243 108.582 108.800 0.043 0.000 2.418 186 G HA2 -0.201 3.767 3.960 0.013 0.000 0.217 186 G HA3 -0.201 3.767 3.960 0.013 0.000 0.217 186 G C 1.585 176.553 174.900 0.114 0.000 1.158 186 G CA 0.862 45.977 45.100 0.026 0.000 0.771 186 G HN 0.470 nan 8.290 nan 0.000 0.545 187 L N -0.920 120.393 121.223 0.151 0.000 2.093 187 L HA -0.010 4.338 4.340 0.013 0.000 0.208 187 L C 2.564 179.574 176.870 0.234 0.000 1.085 187 L CA 1.062 56.022 54.840 0.200 0.000 0.755 187 L CB -0.467 41.708 42.059 0.193 0.000 0.904 187 L HN 0.338 nan 8.230 nan 0.000 0.435 188 Y N 0.971 121.342 120.300 0.118 0.000 2.089 188 Y HA -0.279 4.280 4.550 0.014 0.000 0.282 188 Y C 2.814 178.772 175.900 0.097 0.000 1.139 188 Y CA 1.611 59.779 58.100 0.113 0.000 1.123 188 Y CB -0.364 38.145 38.460 0.081 0.000 0.980 188 Y HN -0.075 nan 8.280 nan 0.000 0.493 189 R N -0.351 120.037 120.500 -0.186 0.000 2.120 189 R HA -0.161 4.187 4.340 0.013 0.000 0.234 189 R C 2.145 178.308 176.300 -0.228 0.000 1.123 189 R CA 1.342 57.252 56.100 -0.316 0.000 0.975 189 R CB -0.472 29.810 30.300 -0.030 0.000 0.866 189 R HN 0.428 nan 8.270 nan 0.000 0.446 190 L N 0.302 121.490 121.223 -0.058 0.000 2.042 190 L HA -0.128 4.220 4.340 0.013 0.000 0.210 190 L C 2.241 178.990 176.870 -0.202 0.000 1.076 190 L CA 2.091 56.934 54.840 0.005 0.000 0.749 190 L CB -0.775 41.413 42.059 0.215 0.000 0.893 190 L HN 0.208 nan 8.230 nan 0.000 0.432 191 A N -1.078 121.693 122.820 -0.082 0.000 1.898 191 A HA -0.147 4.181 4.320 0.013 0.000 0.216 191 A C 2.198 179.637 177.584 -0.241 0.000 1.181 191 A CA 2.114 54.117 52.037 -0.056 0.000 0.620 191 A CB -1.044 18.130 19.000 0.290 0.000 0.819 191 A HN 0.393 nan 8.150 nan 0.000 0.442 192 V N -1.615 118.112 119.914 -0.313 0.000 2.871 192 V HA -0.071 4.058 4.120 0.013 0.000 0.256 192 V C 2.164 178.043 176.094 -0.358 0.000 1.082 192 V CA 2.143 64.260 62.300 -0.306 0.000 1.105 192 V CB -0.829 30.772 31.823 -0.369 0.000 0.713 192 V HN 0.574 nan 8.190 nan 0.000 0.473 193 K N -0.081 120.045 120.400 -0.457 0.000 2.031 193 K HA -0.118 4.210 4.320 0.013 0.000 0.205 193 K C 1.681 177.775 176.600 -0.844 0.000 1.049 193 K CA 2.073 57.982 56.287 -0.631 0.000 0.939 193 K CB -0.341 31.735 32.500 -0.707 0.000 0.717 193 K HN 0.598 nan 8.250 nan 0.000 0.438 194 W N 0.126 121.031 121.300 -0.658 0.000 3.114 194 W HA 0.325 4.992 4.660 0.012 0.000 0.279 194 W C 0.803 176.889 176.519 -0.723 0.000 1.277 194 W CA 0.151 57.019 57.345 -0.794 0.000 1.630 194 W CB 0.350 28.991 29.460 -1.366 0.000 1.087 194 W HN 0.315 nan 8.180 nan 0.000 0.637 195 G N 0.660 109.191 108.800 -0.448 0.000 2.341 195 G HA2 -0.302 3.666 3.960 0.013 0.000 0.292 195 G HA3 -0.302 3.666 3.960 0.013 0.000 0.292 195 G C 0.677 175.479 174.900 -0.162 0.000 1.021 195 G CA 0.325 45.283 45.100 -0.237 0.000 0.905 195 G HN 0.307 nan 8.290 nan 0.000 0.508 196 W N -1.001 120.159 121.300 -0.234 0.000 2.350 196 W HA 0.058 4.726 4.660 0.013 0.000 0.289 196 W C 1.558 177.764 176.519 -0.521 0.000 1.215 196 W CA 1.142 58.190 57.345 -0.495 0.000 1.236 196 W CB -0.685 28.225 29.460 -0.917 0.000 1.130 196 W HN 0.474 nan 8.180 nan 0.000 0.541 197 F N 0.044 120.153 119.950 0.265 0.000 2.654 197 F HA 0.142 4.677 4.527 0.014 0.000 0.303 197 F C 1.383 177.248 175.800 0.108 0.000 1.099 197 F CA -0.786 57.316 58.000 0.171 0.000 1.270 197 F CB -0.773 38.327 39.000 0.165 0.000 1.024 197 F HN -0.312 nan 8.300 nan 0.000 0.548 198 D N 1.100 121.610 120.400 0.183 0.000 2.106 198 D HA -0.056 4.592 4.640 0.013 0.000 0.191 198 D C 2.128 178.499 176.300 0.118 0.000 0.997 198 D CA 1.927 56.000 54.000 0.122 0.000 0.834 198 D CB -0.619 40.216 40.800 0.058 0.000 0.956 198 D HN 0.347 nan 8.370 nan 0.000 0.448 199 G N 0.368 109.235 108.800 0.112 0.000 2.547 199 G HA2 -0.375 3.593 3.960 0.013 0.000 0.271 199 G HA3 -0.375 3.593 3.960 0.013 0.000 0.271 199 G C 0.672 175.613 174.900 0.068 0.000 1.209 199 G CA 0.481 45.638 45.100 0.095 0.000 0.959 199 G HN 0.350 nan 8.290 nan 0.000 0.563 200 E N 0.165 120.401 120.200 0.060 0.000 2.340 200 E HA 0.169 4.527 4.350 0.013 0.000 0.194 200 E C 1.233 177.859 176.600 0.043 0.000 0.996 200 E CA 1.045 57.473 56.400 0.046 0.000 0.869 200 E CB 0.248 29.972 29.700 0.041 0.000 0.835 200 E HN 0.665 nan 8.360 nan 0.000 0.493 201 T N -1.220 113.364 114.554 0.049 0.000 3.427 201 T HA 0.260 4.618 4.350 0.013 0.000 0.306 201 T C -2.482 172.250 174.700 0.054 0.000 1.733 201 T CA -1.904 60.224 62.100 0.045 0.000 1.599 201 T CB 1.025 69.919 68.868 0.042 0.000 0.964 201 T HN -0.244 nan 8.240 nan 0.000 0.701 202 P HA -0.180 nan 4.420 nan 0.000 0.217 202 P C 1.348 178.683 177.300 0.058 0.000 1.158 202 P CA 1.282 64.414 63.100 0.055 0.000 0.887 202 P CB 0.134 31.855 31.700 0.036 0.000 0.792 203 D N -0.785 119.645 120.400 0.049 0.000 2.144 203 D HA -0.144 4.504 4.640 0.013 0.000 0.199 203 D C 1.760 178.096 176.300 0.059 0.000 0.984 203 D CA 1.150 55.182 54.000 0.053 0.000 0.834 203 D CB -0.216 40.609 40.800 0.042 0.000 0.955 203 D HN 0.315 nan 8.370 nan 0.000 0.465 204 K N 0.151 120.584 120.400 0.055 0.000 2.062 204 K HA -0.038 4.290 4.320 0.013 0.000 0.205 204 K C 2.220 178.860 176.600 0.067 0.000 1.051 204 K CA 0.933 57.252 56.287 0.053 0.000 0.941 204 K CB -0.106 32.421 32.500 0.045 0.000 0.719 204 K HN -0.006 nan 8.250 nan 0.000 0.440 205 T N 1.044 115.647 114.554 0.082 0.000 2.746 205 T HA -0.166 4.192 4.350 0.013 0.000 0.267 205 T C 1.845 176.622 174.700 0.129 0.000 1.039 205 T CA 1.237 63.401 62.100 0.107 0.000 1.142 205 T CB -0.110 68.840 68.868 0.137 0.000 0.866 205 T HN 0.261 nan 8.240 nan 0.000 0.444 206 R N 0.773 121.350 120.500 0.128 0.000 2.075 206 R HA 0.009 4.357 4.340 0.013 0.000 0.232 206 R C 2.614 179.017 176.300 0.173 0.000 1.126 206 R CA 1.275 57.479 56.100 0.175 0.000 0.963 206 R CB -0.413 29.974 30.300 0.146 0.000 0.858 206 R HN 0.366 nan 8.270 nan 0.000 0.435 207 A N 1.415 124.300 122.820 0.107 0.000 1.902 207 A HA -0.181 4.147 4.320 0.013 0.000 0.217 207 A C 1.757 179.376 177.584 0.059 0.000 1.181 207 A CA 1.636 53.715 52.037 0.070 0.000 0.623 207 A CB -0.529 18.501 19.000 0.049 0.000 0.818 207 A HN 0.414 nan 8.150 nan 0.000 0.443 208 N N 0.052 118.793 118.700 0.067 0.000 2.216 208 N HA -0.038 4.710 4.740 0.013 0.000 0.183 208 N C 1.690 177.240 175.510 0.067 0.000 1.017 208 N CA 1.171 54.251 53.050 0.050 0.000 0.861 208 N CB -0.431 38.079 38.487 0.039 0.000 0.986 208 N HN 0.491 nan 8.380 nan 0.000 0.428 209 L N 1.306 122.608 121.223 0.131 0.000 2.083 209 L HA -0.130 4.218 4.340 0.013 0.000 0.209 209 L C 2.193 179.154 176.870 0.152 0.000 1.083 209 L CA 1.156 56.121 54.840 0.207 0.000 0.752 209 L CB -0.228 42.044 42.059 0.355 0.000 0.899 209 L HN 0.127 nan 8.230 nan 0.000 0.433 210 K N 0.162 120.591 120.400 0.049 0.000 2.057 210 K HA -0.150 4.178 4.320 0.013 0.000 0.206 210 K C 2.115 178.641 176.600 -0.123 0.000 1.050 210 K CA 1.172 57.332 56.287 -0.212 0.000 0.935 210 K CB -0.041 32.353 32.500 -0.176 0.000 0.715 210 K HN 0.293 nan 8.250 nan 0.000 0.439 211 K N 0.766 121.141 120.400 -0.042 0.000 2.025 211 K HA -0.128 4.200 4.320 0.013 0.000 0.207 211 K C 2.129 178.720 176.600 -0.016 0.000 1.049 211 K CA 0.887 57.158 56.287 -0.027 0.000 0.933 211 K CB -0.234 32.260 32.500 -0.009 0.000 0.714 211 K HN -0.020 nan 8.250 nan 0.000 0.438 212 L N 2.349 123.574 121.223 0.003 0.000 2.012 212 L HA -0.223 4.125 4.340 0.013 0.000 0.210 212 L C 2.391 179.275 176.870 0.022 0.000 1.073 212 L CA 1.830 56.679 54.840 0.016 0.000 0.748 212 L CB -0.432 41.647 42.059 0.033 0.000 0.891 212 L HN 0.092 nan 8.230 nan 0.000 0.431 213 K N -1.483 118.926 120.400 0.014 0.000 2.044 213 K HA -0.219 4.109 4.320 0.013 0.000 0.210 213 K C 1.859 178.455 176.600 -0.008 0.000 1.049 213 K CA 2.209 58.499 56.287 0.006 0.000 0.927 213 K CB -0.339 32.108 32.500 -0.090 0.000 0.713 213 K HN 0.407 nan 8.250 nan 0.000 0.443 214 T N 2.085 116.618 114.554 -0.034 0.000 2.746 214 T HA -0.093 4.265 4.350 0.013 0.000 0.267 214 T C 1.732 176.441 174.700 0.016 0.000 1.039 214 T CA 0.968 63.058 62.100 -0.017 0.000 1.142 214 T CB -0.020 68.831 68.868 -0.029 0.000 0.866 214 T HN 0.096 nan 8.240 nan 0.000 0.444 215 L N 0.785 122.020 121.223 0.020 0.000 2.027 215 L HA 0.026 4.374 4.340 0.013 0.000 0.206 215 L C 2.487 179.405 176.870 0.081 0.000 1.074 215 L CA 1.687 56.552 54.840 0.041 0.000 0.745 215 L CB -1.251 40.819 42.059 0.017 0.000 0.898 215 L HN 0.382 nan 8.230 nan 0.000 0.433 216 M N -0.613 119.030 119.600 0.073 0.000 2.106 216 M HA -0.262 4.226 4.480 0.013 0.000 0.259 216 M C 2.364 178.729 176.300 0.107 0.000 1.068 216 M CA 1.997 57.364 55.300 0.110 0.000 1.100 216 M CB 0.066 32.718 32.600 0.087 0.000 1.351 216 M HN 0.148 nan 8.290 nan 0.000 0.404 217 S N 0.629 116.365 115.700 0.060 0.000 2.356 217 S HA -0.085 4.394 4.470 0.013 0.000 0.223 217 S C 2.025 176.632 174.600 0.012 0.000 1.032 217 S CA 1.273 59.487 58.200 0.025 0.000 1.005 217 S CB -0.583 62.630 63.200 0.022 0.000 0.867 217 S HN 0.701 nan 8.310 nan 0.000 0.449 218 A N 1.406 124.253 122.820 0.045 0.000 1.851 218 A HA -0.133 4.195 4.320 0.013 0.000 0.216 218 A C 1.923 179.539 177.584 0.055 0.000 1.195 218 A CA 1.792 53.857 52.037 0.046 0.000 0.622 218 A CB -1.096 17.944 19.000 0.066 0.000 0.831 218 A HN 0.479 nan 8.150 nan 0.000 0.444 219 F N 0.692 120.620 119.950 -0.036 0.000 2.065 219 F HA -0.189 4.346 4.527 0.013 0.000 0.298 219 F C 1.953 177.705 175.800 -0.079 0.000 1.112 219 F CA 1.960 59.937 58.000 -0.039 0.000 1.212 219 F CB -0.429 38.561 39.000 -0.016 0.000 0.975 219 F HN 0.145 nan 8.300 nan 0.000 0.476 220 L N -0.356 120.748 121.223 -0.199 0.000 2.141 220 L HA -0.231 4.117 4.340 0.013 0.000 0.209 220 L C 2.481 179.146 176.870 -0.343 0.000 1.094 220 L CA 0.533 55.160 54.840 -0.355 0.000 0.763 220 L CB -0.668 41.277 42.059 -0.190 0.000 0.908 220 L HN 0.194 nan 8.230 nan 0.000 0.437 221 I N -0.532 119.875 120.570 -0.271 0.000 2.202 221 I HA -0.207 3.971 4.170 0.013 0.000 0.242 221 I C 2.584 178.522 176.117 -0.299 0.000 1.091 221 I CA 1.285 62.378 61.300 -0.345 0.000 1.368 221 I CB -0.856 36.964 38.000 -0.300 0.000 1.058 221 I HN 0.048 nan 8.210 nan 0.000 0.410 222 V N 0.954 120.735 119.914 -0.221 0.000 2.261 222 V HA -0.261 3.867 4.120 0.013 0.000 0.246 222 V C 2.572 178.535 176.094 -0.217 0.000 1.047 222 V CA 1.507 63.708 62.300 -0.166 0.000 1.015 222 V CB -0.793 30.966 31.823 -0.107 0.000 0.642 222 V HN 0.320 nan 8.190 nan 0.000 0.446 223 L N 1.446 122.446 121.223 -0.371 0.000 2.127 223 L HA -0.061 4.287 4.340 0.013 0.000 0.211 223 L C 2.256 178.973 176.870 -0.256 0.000 1.089 223 L CA 2.369 56.975 54.840 -0.391 0.000 0.757 223 L CB -1.233 40.401 42.059 -0.708 0.000 0.899 223 L HN 0.280 nan 8.230 nan 0.000 0.434 224 G N -0.802 107.841 108.800 -0.262 0.000 2.408 224 G HA2 -0.176 3.792 3.960 0.013 0.000 0.217 224 G HA3 -0.176 3.792 3.960 0.013 0.000 0.217 224 G C 1.575 176.432 174.900 -0.072 0.000 1.150 224 G CA 0.862 45.855 45.100 -0.177 0.000 0.776 224 G HN 0.429 nan 8.290 nan 0.000 0.542 225 L N -0.091 121.074 121.223 -0.097 0.000 2.109 225 L HA 0.069 4.417 4.340 0.013 0.000 0.207 225 L C 2.866 179.794 176.870 0.097 0.000 1.086 225 L CA 0.354 55.209 54.840 0.025 0.000 0.760 225 L CB -0.353 41.705 42.059 -0.002 0.000 0.910 225 L HN 0.187 nan 8.230 nan 0.000 0.437 226 L N -0.814 120.409 121.223 -0.001 0.000 1.994 226 L HA -0.202 4.146 4.340 0.013 0.000 0.208 226 L C 2.625 179.481 176.870 -0.023 0.000 1.071 226 L CA 1.608 56.437 54.840 -0.018 0.000 0.745 226 L CB -1.015 41.007 42.059 -0.062 0.000 0.892 226 L HN 0.215 nan 8.230 nan 0.000 0.431 227 T N -0.189 114.346 114.554 -0.032 0.000 2.788 227 T HA -0.221 4.137 4.350 0.013 0.000 0.268 227 T C 1.590 176.316 174.700 0.044 0.000 1.044 227 T CA 1.465 63.528 62.100 -0.061 0.000 1.139 227 T CB -0.355 68.504 68.868 -0.015 0.000 0.867 227 T HN 0.219 nan 8.240 nan 0.000 0.454 228 F N 2.005 121.962 119.950 0.010 0.000 2.075 228 F HA 0.007 4.542 4.527 0.014 0.000 0.297 228 F C 2.420 178.248 175.800 0.046 0.000 1.113 228 F CA 1.447 59.498 58.000 0.084 0.000 1.218 228 F CB -0.920 38.118 39.000 0.064 0.000 0.984 228 F HN 0.163 nan 8.300 nan 0.000 0.472 229 G N -0.340 108.477 108.800 0.029 0.000 2.442 229 G HA2 -0.240 3.729 3.960 0.013 0.000 0.219 229 G HA3 -0.240 3.729 3.960 0.013 0.000 0.219 229 G C 1.823 176.616 174.900 -0.180 0.000 1.141 229 G CA 0.915 45.947 45.100 -0.114 0.000 0.763 229 G HN 0.655 nan 8.290 nan 0.000 0.554 230 A N 0.238 122.952 122.820 -0.177 0.000 1.883 230 A HA -0.029 4.299 4.320 0.013 0.000 0.217 230 A C 2.241 179.678 177.584 -0.245 0.000 1.186 230 A CA 1.675 53.570 52.037 -0.236 0.000 0.624 230 A CB -0.701 18.103 19.000 -0.327 0.000 0.822 230 A HN 0.374 nan 8.150 nan 0.000 0.444 231 Y N -0.122 120.076 120.300 -0.171 0.000 2.181 231 Y HA -0.155 4.403 4.550 0.013 0.000 0.288 231 Y C 2.657 178.411 175.900 -0.244 0.000 1.146 231 Y CA 1.221 59.215 58.100 -0.177 0.000 1.164 231 Y CB -0.796 37.556 38.460 -0.179 0.000 0.982 231 Y HN 0.092 nan 8.280 nan 0.000 0.515 232 V N 0.211 119.987 119.914 -0.229 0.000 2.261 232 V HA -0.319 3.810 4.120 0.013 0.000 0.246 232 V C 2.405 178.344 176.094 -0.257 0.000 1.047 232 V CA 2.169 64.257 62.300 -0.353 0.000 1.015 232 V CB -0.679 30.799 31.823 -0.575 0.000 0.642 232 V HN 0.304 nan 8.190 nan 0.000 0.446 233 K N 0.361 120.631 120.400 -0.216 0.000 2.034 233 K HA -0.285 4.043 4.320 0.013 0.000 0.214 233 K C 2.253 178.774 176.600 -0.131 0.000 1.051 233 K CA 2.118 58.307 56.287 -0.164 0.000 0.931 233 K CB -0.212 32.208 32.500 -0.133 0.000 0.715 233 K HN 0.401 nan 8.250 nan 0.000 0.446 234 K N -0.650 119.687 120.400 -0.104 0.000 2.057 234 K HA -0.113 4.215 4.320 0.013 0.000 0.207 234 K C 2.220 178.771 176.600 -0.081 0.000 1.049 234 K CA 1.383 57.630 56.287 -0.066 0.000 0.931 234 K CB -0.325 32.161 32.500 -0.023 0.000 0.714 234 K HN 0.404 nan 8.250 nan 0.000 0.440 235 G N 1.234 109.977 108.800 -0.096 0.000 2.448 235 G HA2 -0.195 3.773 3.960 0.013 0.000 0.219 235 G HA3 -0.195 3.773 3.960 0.013 0.000 0.219 235 G C 1.333 176.119 174.900 -0.191 0.000 1.127 235 G CA 0.458 45.478 45.100 -0.134 0.000 0.766 235 G HN 0.130 nan 8.290 nan 0.000 0.552 236 L N 0.004 121.114 121.223 -0.189 0.000 2.599 236 L HA 0.163 4.511 4.340 0.013 0.000 0.230 236 L C 2.142 178.928 176.870 -0.140 0.000 1.141 236 L CA 0.371 55.100 54.840 -0.185 0.000 0.877 236 L CB 0.035 41.976 42.059 -0.197 0.000 1.009 236 L HN 0.290 nan 8.230 nan 0.000 0.447 237 E N -0.434 119.690 120.200 -0.127 0.000 2.476 237 E HA 0.021 4.379 4.350 0.013 0.000 0.199 237 E C 0.183 176.723 176.600 -0.100 0.000 1.021 237 E CA -0.099 56.247 56.400 -0.090 0.000 0.907 237 E CB 0.341 30.003 29.700 -0.063 0.000 0.974 237 E HN 0.522 nan 8.360 nan 0.000 0.489 238 Q N 1.447 121.124 119.800 -0.205 0.000 2.534 238 Q HA 0.058 4.407 4.340 0.013 0.000 0.223 238 Q C 0.616 176.449 176.000 -0.279 0.000 1.239 238 Q CA 0.250 55.797 55.803 -0.426 0.000 0.936 238 Q CB 0.260 28.401 28.738 -0.996 0.000 1.457 238 Q HN 0.157 nan 8.270 nan 0.000 0.547 239 T N -3.390 111.133 114.554 -0.051 0.000 2.971 239 T HA -0.008 4.350 4.350 0.013 0.000 0.252 239 T C 0.506 175.269 174.700 0.105 0.000 1.022 239 T CA -0.373 61.735 62.100 0.013 0.000 0.980 239 T CB 0.348 69.220 68.868 0.006 0.000 1.044 239 T HN 0.316 nan 8.240 nan 0.000 0.501 240 D N 4.126 124.645 120.400 0.197 0.000 2.382 240 D HA 0.086 4.734 4.640 0.013 0.000 0.259 240 D C -1.239 175.190 176.300 0.215 0.000 1.224 240 D CA -1.442 52.663 54.000 0.176 0.000 0.894 240 D CB 1.735 42.616 40.800 0.135 0.000 1.127 240 D HN 0.154 nan 8.370 nan 0.000 0.487 241 P HA -0.013 nan 4.420 nan 0.000 0.242 241 P C 0.263 177.621 177.300 0.096 0.000 1.197 241 P CA 0.304 63.483 63.100 0.132 0.000 0.765 241 P CB 0.519 32.276 31.700 0.095 0.000 0.936 242 N N -0.280 118.455 118.700 0.059 0.000 2.203 242 N HA 0.125 4.873 4.740 0.013 0.000 0.207 242 N C 0.179 175.663 175.510 -0.044 0.000 1.130 242 N CA 0.049 53.109 53.050 0.016 0.000 0.861 242 N CB 0.819 39.312 38.487 0.010 0.000 1.005 242 N HN 0.171 nan 8.380 nan 0.000 0.507 243 I N 0.949 121.453 120.570 -0.110 0.000 2.377 243 I HA 0.134 4.312 4.170 0.013 0.000 0.293 243 I C 0.097 175.974 176.117 -0.400 0.000 0.987 243 I CA -0.784 60.286 61.300 -0.383 0.000 1.185 243 I CB 1.601 39.074 38.000 -0.879 0.000 1.341 243 I HN -0.162 nan 8.210 nan 0.000 0.455 244 D N 5.253 125.495 120.400 -0.264 0.000 2.522 244 D HA 0.168 4.816 4.640 0.013 0.000 0.218 244 D C 0.700 176.901 176.300 -0.166 0.000 1.149 244 D CA -0.105 53.822 54.000 -0.120 0.000 0.981 244 D CB 0.229 41.053 40.800 0.039 0.000 1.041 244 D HN 0.289 nan 8.370 nan 0.000 0.518 245 Y N 1.926 122.050 120.300 -0.294 0.000 2.242 245 Y HA -0.128 4.430 4.550 0.013 0.000 0.291 245 Y C 2.331 178.048 175.900 -0.305 0.000 1.137 245 Y CA 0.789 58.703 58.100 -0.309 0.000 1.181 245 Y CB -0.328 37.910 38.460 -0.369 0.000 0.989 245 Y HN 0.239 nan 8.280 nan 0.000 0.527 246 K N 0.548 120.633 120.400 -0.525 0.000 2.034 246 K HA -0.230 4.098 4.320 0.013 0.000 0.214 246 K C 0.664 177.072 176.600 -0.321 0.000 1.051 246 K CA 1.996 58.028 56.287 -0.425 0.000 0.931 246 K CB -0.794 31.424 32.500 -0.470 0.000 0.715 246 K HN 0.446 nan 8.250 nan 0.000 0.446 247 Y N -0.860 119.472 120.300 0.054 0.000 2.658 247 Y HA 0.226 4.784 4.550 0.013 0.000 0.276 247 Y C 1.012 177.020 175.900 0.180 0.000 1.167 247 Y CA -0.698 57.485 58.100 0.138 0.000 1.230 247 Y CB -0.208 38.335 38.460 0.139 0.000 1.144 247 Y HN 0.005 nan 8.280 nan 0.000 0.529 248 F N 1.636 121.643 119.950 0.095 0.000 2.051 248 F HA -0.243 4.292 4.527 0.013 0.000 0.296 248 F C 1.884 177.726 175.800 0.070 0.000 1.122 248 F CA 1.940 59.965 58.000 0.041 0.000 1.201 248 F CB -0.140 38.850 39.000 -0.016 0.000 0.978 248 F HN 0.072 nan 8.300 nan 0.000 0.472 249 D N -1.162 119.332 120.400 0.158 0.000 2.182 249 D HA -0.255 4.393 4.640 0.013 0.000 0.201 249 D C 1.996 178.319 176.300 0.039 0.000 0.986 249 D CA 1.453 55.487 54.000 0.056 0.000 0.847 249 D CB -0.619 40.271 40.800 0.150 0.000 0.942 249 D HN 0.421 nan 8.370 nan 0.000 0.467 250 Y N 1.658 121.958 120.300 0.001 0.000 2.263 250 Y HA -0.034 4.524 4.550 0.014 0.000 0.292 250 Y C 0.832 176.700 175.900 -0.054 0.000 1.130 250 Y CA 0.992 59.103 58.100 0.018 0.000 1.179 250 Y CB 0.080 38.615 38.460 0.124 0.000 0.998 250 Y HN -0.254 nan 8.280 nan 0.000 0.532 251 K N 1.545 121.849 120.400 -0.160 0.000 2.715 251 K HA 0.115 4.443 4.320 0.013 0.000 0.248 251 K C 0.488 176.845 176.600 -0.405 0.000 1.276 251 K CA 0.185 56.284 56.287 -0.313 0.000 1.209 251 K CB 0.087 32.483 32.500 -0.173 0.000 1.509 251 K HN 0.413 nan 8.250 nan 0.000 0.261 252 R N -0.980 119.279 120.500 -0.401 0.000 2.769 252 R HA 0.052 4.400 4.340 0.013 0.000 0.191 252 R C 0.132 176.250 176.300 -0.303 0.000 0.881 252 R CA 0.259 56.159 56.100 -0.334 0.000 1.133 252 R CB 1.143 31.280 30.300 -0.271 0.000 1.607 252 R HN 0.029 nan 8.270 nan 0.000 0.613 253 T N 0.777 115.138 114.554 -0.323 0.000 4.047 253 T HA 0.146 4.504 4.350 0.013 0.000 0.286 253 T C -0.903 173.668 174.700 -0.215 0.000 0.945 253 T CA -0.452 61.504 62.100 -0.240 0.000 1.079 253 T CB 0.167 68.973 68.868 -0.103 0.000 1.094 253 T HN 0.239 nan 8.240 nan 0.000 0.492 254 H N 0.507 119.364 119.070 -0.355 0.000 2.626 254 H HA -0.126 4.438 4.556 0.013 0.000 0.317 254 H C 0.477 175.568 175.328 -0.396 0.000 1.140 254 H CA 1.760 57.535 56.048 -0.455 0.000 1.134 254 H CB -1.579 28.074 29.762 -0.182 0.000 1.486 254 H HN 0.974 nan 8.280 nan 0.000 0.417 255 E N 0.000 119.913 120.200 -0.479 0.000 2.725 255 E HA 0.000 4.358 4.350 0.013 0.000 0.291 255 E CA 0.000 nan 56.400 nan 0.000 0.976 255 E CB 0.000 nan 29.700 nan 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440