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 1kqa_1_C DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.006 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 M N -1.365 118.238 119.600 0.005 0.000 2.773 3 M HA 0.626 5.113 4.480 0.010 0.000 0.270 3 M C -3.082 173.213 176.300 -0.009 0.000 1.238 3 M CA -1.332 53.965 55.300 -0.005 0.000 0.832 3 M CB 1.850 34.442 32.600 -0.013 0.000 1.672 3 M HN 0.028 nan 8.290 nan 0.000 0.480 4 P HA 0.002 nan 4.420 nan 0.000 0.267 4 P C 0.295 177.572 177.300 -0.039 0.000 1.175 4 P CA 0.010 63.095 63.100 -0.024 0.000 0.763 4 P CB 0.308 31.988 31.700 -0.034 0.000 0.795 5 M N 1.750 121.334 119.600 -0.027 0.000 2.117 5 M HA -0.104 4.382 4.480 0.010 0.000 0.262 5 M C 1.820 178.019 176.300 -0.169 0.000 1.065 5 M CA 1.980 57.258 55.300 -0.036 0.000 1.114 5 M CB -1.982 30.641 32.600 0.037 0.000 1.361 5 M HN 0.315 nan 8.290 nan 0.000 0.408 6 T N 0.428 114.885 114.554 -0.162 0.000 2.881 6 T HA -0.137 4.219 4.350 0.010 0.000 0.270 6 T C 1.711 176.243 174.700 -0.280 0.000 1.068 6 T CA 1.234 63.189 62.100 -0.241 0.000 1.131 6 T CB -0.117 68.656 68.868 -0.158 0.000 0.871 6 T HN 0.487 nan 8.240 nan 0.000 0.479 7 E N 0.946 121.029 120.200 -0.196 0.000 2.028 7 E HA -0.055 4.301 4.350 0.010 0.000 0.190 7 E C 2.606 179.076 176.600 -0.215 0.000 0.984 7 E CA 0.534 56.829 56.400 -0.175 0.000 0.800 7 E CB -0.091 29.547 29.700 -0.102 0.000 0.758 7 E HN 0.347 nan 8.360 nan 0.000 0.448 8 R N 0.890 121.278 120.500 -0.187 0.000 2.119 8 R HA -0.180 4.166 4.340 0.010 0.000 0.246 8 R C 2.410 178.518 176.300 -0.320 0.000 1.146 8 R CA 1.129 57.132 56.100 -0.162 0.000 0.962 8 R CB -0.915 29.351 30.300 -0.056 0.000 0.863 8 R HN 0.295 nan 8.270 nan 0.000 0.442 9 I N 0.768 120.985 120.570 -0.587 0.000 2.052 9 I HA -0.312 3.864 4.170 0.010 0.000 0.235 9 I C 2.691 178.329 176.117 -0.798 0.000 1.046 9 I CA 1.531 62.292 61.300 -0.899 0.000 1.308 9 I CB -0.480 36.865 38.000 -1.091 0.000 1.031 9 I HN 0.141 nan 8.210 nan 0.000 0.395 10 R N 0.512 120.569 120.500 -0.737 0.000 2.170 10 R HA -0.160 4.187 4.340 0.010 0.000 0.242 10 R C 1.960 178.133 176.300 -0.210 0.000 1.145 10 R CA 1.436 57.223 56.100 -0.522 0.000 0.984 10 R CB -0.315 29.825 30.300 -0.266 0.000 0.869 10 R HN 0.451 nan 8.270 nan 0.000 0.455 11 A N -0.285 122.422 122.820 -0.189 0.000 2.275 11 A HA 0.247 4.573 4.320 0.010 0.000 0.212 11 A C 1.138 178.711 177.584 -0.018 0.000 1.201 11 A CA 0.535 52.535 52.037 -0.062 0.000 0.843 11 A CB 0.157 19.127 19.000 -0.050 0.000 0.873 11 A HN 0.389 nan 8.150 nan 0.000 0.492 12 G N -0.117 108.597 108.800 -0.142 0.000 2.246 12 G HA2 -0.263 3.703 3.960 0.010 0.000 0.273 12 G HA3 -0.263 3.703 3.960 0.010 0.000 0.273 12 G C 0.009 174.884 174.900 -0.042 0.000 1.055 12 G CA 0.805 45.765 45.100 -0.232 0.000 0.851 12 G HN 0.598 nan 8.290 nan 0.000 0.500 13 K N -0.888 119.496 120.400 -0.028 0.000 2.166 13 K HA 0.697 5.023 4.320 0.010 0.000 0.245 13 K C 0.947 177.659 176.600 0.187 0.000 0.967 13 K CA -1.008 55.324 56.287 0.074 0.000 0.863 13 K CB 1.348 33.873 32.500 0.042 0.000 1.107 13 K HN 0.153 nan 8.250 nan 0.000 0.436 14 L N 3.600 124.942 121.223 0.198 0.000 2.490 14 L HA 0.169 4.515 4.340 0.010 0.000 0.274 14 L C -0.307 176.717 176.870 0.257 0.000 1.201 14 L CA 0.292 55.260 54.840 0.213 0.000 0.869 14 L CB -0.341 41.800 42.059 0.137 0.000 1.123 14 L HN 0.568 nan 8.230 nan 0.000 0.484 15 F N 0.209 120.162 119.950 0.005 0.000 2.686 15 F HA 0.752 5.284 4.527 0.009 0.000 0.311 15 F C -0.514 175.290 175.800 0.007 0.000 1.128 15 F CA -1.033 56.961 58.000 -0.009 0.000 0.946 15 F CB 1.407 40.381 39.000 -0.043 0.000 1.336 15 F HN 0.368 nan 8.300 nan 0.000 0.457 16 T N -1.343 113.245 114.554 0.056 0.000 2.924 16 T HA 0.580 4.936 4.350 0.010 0.000 0.291 16 T C -1.222 173.587 174.700 0.183 0.000 1.045 16 T CA -0.525 61.563 62.100 -0.020 0.000 1.015 16 T CB 1.802 70.676 68.868 0.010 0.000 1.103 16 T HN 0.796 nan 8.240 nan 0.000 0.496 17 D N 1.731 122.215 120.400 0.141 0.000 2.943 17 D HA 0.227 4.874 4.640 0.010 0.000 0.347 17 D C 0.073 176.457 176.300 0.140 0.000 1.305 17 D CA -0.713 53.422 54.000 0.225 0.000 0.870 17 D CB 0.257 41.253 40.800 0.327 0.000 1.081 17 D HN 0.296 nan 8.370 nan 0.000 0.492 18 M N 0.645 120.304 119.600 0.099 0.000 2.589 18 M HA 0.249 4.735 4.480 0.010 0.000 0.344 18 M C -0.425 175.912 176.300 0.061 0.000 1.168 18 M CA -0.398 54.942 55.300 0.067 0.000 0.956 18 M CB -0.457 32.169 32.600 0.043 0.000 1.370 18 M HN 0.420 nan 8.290 nan 0.000 0.518 19 C N -2.475 116.869 119.300 0.074 0.000 3.275 19 C HA 0.518 4.984 4.460 0.010 0.000 0.373 19 C C 0.716 175.741 174.990 0.058 0.000 1.934 19 C CA -0.867 58.185 59.018 0.056 0.000 1.228 19 C CB 1.217 28.985 27.740 0.046 0.000 2.317 19 C HN 0.653 nan 8.230 nan 0.000 0.437 20 E N 0.329 120.552 120.200 0.039 0.000 2.604 20 E HA -0.215 4.141 4.350 0.010 0.000 0.255 20 E C 1.140 177.763 176.600 0.038 0.000 1.164 20 E CA 1.138 57.555 56.400 0.028 0.000 0.737 20 E CB -2.096 27.613 29.700 0.015 0.000 1.317 20 E HN 2.174 nan 8.360 nan 0.000 0.417 21 G N -0.313 108.516 108.800 0.049 0.000 2.162 21 G HA2 -0.383 3.583 3.960 0.010 0.000 0.260 21 G HA3 -0.383 3.583 3.960 0.010 0.000 0.260 21 G C 0.838 175.797 174.900 0.098 0.000 0.976 21 G CA 0.520 45.655 45.100 0.058 0.000 0.655 21 G HN 0.326 nan 8.290 nan 0.000 0.533 22 L N 0.214 121.512 121.223 0.126 0.000 2.012 22 L HA -0.066 4.280 4.340 0.010 0.000 0.210 22 L C 0.499 177.486 176.870 0.195 0.000 1.073 22 L CA 2.233 57.214 54.840 0.234 0.000 0.748 22 L CB -1.324 40.883 42.059 0.247 0.000 0.891 22 L HN 0.222 nan 8.230 nan 0.000 0.431 23 P HA -0.157 nan 4.420 nan 0.000 0.215 23 P C 1.166 178.480 177.300 0.024 0.000 1.153 23 P CA 1.244 64.367 63.100 0.038 0.000 0.853 23 P CB 0.062 31.781 31.700 0.031 0.000 0.788 24 E N -0.259 119.968 120.200 0.045 0.000 2.106 24 E HA -0.140 4.216 4.350 0.010 0.000 0.192 24 E C 1.947 178.579 176.600 0.054 0.000 0.984 24 E CA 1.062 57.484 56.400 0.037 0.000 0.806 24 E CB -0.709 29.014 29.700 0.038 0.000 0.750 24 E HN 0.226 nan 8.360 nan 0.000 0.458 25 K N 0.371 120.834 120.400 0.105 0.000 2.057 25 K HA -0.094 4.232 4.320 0.010 0.000 0.207 25 K C 2.220 178.893 176.600 0.121 0.000 1.049 25 K CA 1.058 57.447 56.287 0.169 0.000 0.931 25 K CB -0.008 32.681 32.500 0.314 0.000 0.714 25 K HN -0.035 nan 8.250 nan 0.000 0.440 26 R N 0.306 120.785 120.500 -0.036 0.000 2.075 26 R HA -0.119 4.227 4.340 0.010 0.000 0.232 26 R C 2.298 178.554 176.300 -0.072 0.000 1.126 26 R CA 0.974 56.927 56.100 -0.245 0.000 0.963 26 R CB -0.236 29.840 30.300 -0.374 0.000 0.858 26 R HN 0.095 nan 8.270 nan 0.000 0.435 27 L N 1.164 122.368 121.223 -0.032 0.000 2.083 27 L HA -0.167 4.179 4.340 0.010 0.000 0.209 27 L C 1.941 178.819 176.870 0.013 0.000 1.083 27 L CA 1.710 56.542 54.840 -0.014 0.000 0.752 27 L CB -0.175 41.876 42.059 -0.014 0.000 0.899 27 L HN 0.043 nan 8.230 nan 0.000 0.433 28 R N -0.974 119.546 120.500 0.032 0.000 2.075 28 R HA -0.026 4.320 4.340 0.010 0.000 0.232 28 R C 2.252 178.598 176.300 0.076 0.000 1.126 28 R CA 1.074 57.201 56.100 0.045 0.000 0.963 28 R CB -1.137 29.191 30.300 0.047 0.000 0.858 28 R HN 0.493 nan 8.270 nan 0.000 0.435 29 G N 2.313 111.179 108.800 0.110 0.000 2.511 29 G HA2 -0.259 3.707 3.960 0.010 0.000 0.216 29 G HA3 -0.259 3.707 3.960 0.010 0.000 0.216 29 G C 1.140 176.183 174.900 0.239 0.000 1.218 29 G CA 0.538 45.780 45.100 0.236 0.000 0.788 29 G HN 0.150 nan 8.290 nan 0.000 0.560 30 K N 0.465 120.927 120.400 0.103 0.000 2.360 30 K HA -0.067 4.259 4.320 0.010 0.000 0.201 30 K C 2.394 179.028 176.600 0.057 0.000 1.046 30 K CA 1.293 57.587 56.287 0.012 0.000 0.940 30 K CB -0.525 31.968 32.500 -0.012 0.000 0.748 30 K HN 0.291 nan 8.250 nan 0.000 0.465 31 T N 1.805 116.401 114.554 0.069 0.000 2.814 31 T HA 0.047 4.403 4.350 0.010 0.000 0.254 31 T C 2.033 176.813 174.700 0.133 0.000 1.037 31 T CA 0.540 62.685 62.100 0.076 0.000 1.143 31 T CB -0.053 68.837 68.868 0.036 0.000 0.866 31 T HN 0.081 nan 8.240 nan 0.000 0.431 32 L N 0.889 122.181 121.223 0.116 0.000 2.141 32 L HA -0.021 4.325 4.340 0.010 0.000 0.209 32 L C 2.618 179.574 176.870 0.144 0.000 1.094 32 L CA 1.054 55.963 54.840 0.115 0.000 0.763 32 L CB -0.489 41.611 42.059 0.069 0.000 0.908 32 L HN 0.321 nan 8.230 nan 0.000 0.437 33 M N -0.998 118.674 119.600 0.121 0.000 2.067 33 M HA -0.309 4.177 4.480 0.010 0.000 0.260 33 M C 2.465 178.807 176.300 0.070 0.000 1.069 33 M CA 2.022 57.307 55.300 -0.024 0.000 1.117 33 M CB -0.363 31.977 32.600 -0.433 0.000 1.334 33 M HN 0.202 nan 8.290 nan 0.000 0.407 34 Y N 1.167 121.472 120.300 0.010 0.000 2.165 34 Y HA -0.275 4.281 4.550 0.010 0.000 0.286 34 Y C 2.061 178.031 175.900 0.117 0.000 1.155 34 Y CA 2.419 60.567 58.100 0.080 0.000 1.164 34 Y CB -0.352 38.130 38.460 0.037 0.000 0.978 34 Y HN 0.392 nan 8.280 nan 0.000 0.513 35 E N -0.953 119.371 120.200 0.207 0.000 2.153 35 E HA -0.222 4.134 4.350 0.010 0.000 0.194 35 E C 1.869 178.500 176.600 0.052 0.000 0.988 35 E CA 1.221 57.692 56.400 0.119 0.000 0.811 35 E CB -0.330 29.461 29.700 0.152 0.000 0.746 35 E HN 0.550 nan 8.360 nan 0.000 0.466 36 F N 1.767 121.676 119.950 -0.068 0.000 2.118 36 F HA -0.079 4.455 4.527 0.010 0.000 0.293 36 F C 1.906 177.614 175.800 -0.154 0.000 1.102 36 F CA 1.084 59.023 58.000 -0.103 0.000 1.247 36 F CB -0.134 38.807 39.000 -0.098 0.000 1.017 36 F HN -0.094 nan 8.300 nan 0.000 0.475 37 N N -0.409 118.234 118.700 -0.096 0.000 2.205 37 N HA -0.185 4.561 4.740 0.010 0.000 0.186 37 N C 1.561 176.814 175.510 -0.429 0.000 1.015 37 N CA 1.421 54.305 53.050 -0.275 0.000 0.862 37 N CB -0.602 37.735 38.487 -0.249 0.000 0.986 37 N HN 0.444 nan 8.380 nan 0.000 0.429 38 H N -0.294 118.544 119.070 -0.387 0.000 2.539 38 H HA 0.176 4.738 4.556 0.010 0.000 0.269 38 H C 0.477 175.656 175.328 -0.248 0.000 0.980 38 H CA -0.023 55.807 56.048 -0.363 0.000 1.152 38 H CB 0.280 29.691 29.762 -0.584 0.000 1.407 38 H HN 0.184 nan 8.280 nan 0.000 0.564 39 S N 0.152 115.735 115.700 -0.194 0.000 2.580 39 S HA -0.048 4.428 4.470 0.010 0.000 0.261 39 S C 0.241 174.774 174.600 -0.111 0.000 1.366 39 S CA -0.448 57.662 58.200 -0.149 0.000 0.996 39 S CB 1.286 64.340 63.200 -0.244 0.000 0.902 39 S HN 0.403 nan 8.310 nan 0.000 0.566 40 H N 0.968 119.955 119.070 -0.137 0.000 2.467 40 H HA 0.278 4.840 4.556 0.010 0.000 0.331 40 H C -2.025 173.237 175.328 -0.110 0.000 1.120 40 H CA -2.068 53.918 56.048 -0.104 0.000 1.270 40 H CB 1.526 31.251 29.762 -0.062 0.000 1.466 40 H HN 0.360 nan 8.280 nan 0.000 0.504 41 P HA -0.177 nan 4.420 nan 0.000 0.220 41 P C 1.311 178.544 177.300 -0.112 0.000 1.144 41 P CA 1.640 64.564 63.100 -0.294 0.000 0.800 41 P CB 0.190 31.700 31.700 -0.318 0.000 0.772 42 S N -1.302 114.425 115.700 0.044 0.000 2.496 42 S HA -0.025 4.452 4.470 0.010 0.000 0.224 42 S C 0.948 175.601 174.600 0.088 0.000 0.996 42 S CA 0.232 58.517 58.200 0.142 0.000 0.927 42 S CB -0.805 62.556 63.200 0.268 0.000 0.774 42 S HN 0.195 nan 8.310 nan 0.000 0.524 43 E N 1.888 122.131 120.200 0.071 0.000 2.110 43 E HA 0.227 4.583 4.350 0.010 0.000 0.300 43 E C 0.619 177.200 176.600 -0.030 0.000 1.278 43 E CA -0.305 56.107 56.400 0.020 0.000 1.365 43 E CB 0.441 30.152 29.700 0.017 0.000 1.283 43 E HN 0.290 nan 8.360 nan 0.000 0.490 44 V N 1.246 121.149 119.914 -0.017 0.000 2.358 44 V HA -0.267 3.860 4.120 0.010 0.000 0.246 44 V C 1.911 177.989 176.094 -0.028 0.000 1.047 44 V CA 1.638 63.914 62.300 -0.041 0.000 1.035 44 V CB -0.384 31.445 31.823 0.010 0.000 0.658 44 V HN 0.499 nan 8.190 nan 0.000 0.452 45 E N 0.408 120.608 120.200 0.001 0.000 2.150 45 E HA -0.229 4.127 4.350 0.010 0.000 0.193 45 E C 2.244 178.850 176.600 0.011 0.000 0.985 45 E CA 1.110 57.516 56.400 0.011 0.000 0.814 45 E CB -0.158 29.552 29.700 0.018 0.000 0.752 45 E HN 0.565 nan 8.360 nan 0.000 0.466 46 K N 1.414 121.817 120.400 0.005 0.000 2.103 46 K HA -0.098 4.228 4.320 0.010 0.000 0.204 46 K C 2.090 178.713 176.600 0.039 0.000 1.052 46 K CA 0.771 57.068 56.287 0.016 0.000 0.945 46 K CB 0.101 32.605 32.500 0.007 0.000 0.722 46 K HN -0.055 nan 8.250 nan 0.000 0.443 47 R N 0.637 121.143 120.500 0.010 0.000 2.120 47 R HA -0.098 4.248 4.340 0.010 0.000 0.234 47 R C 2.115 178.502 176.300 0.146 0.000 1.123 47 R CA 1.663 57.817 56.100 0.090 0.000 0.975 47 R CB 0.004 30.237 30.300 -0.113 0.000 0.866 47 R HN 0.332 nan 8.270 nan 0.000 0.446 48 E N -0.341 119.880 120.200 0.035 0.000 2.072 48 E HA -0.101 4.255 4.350 0.010 0.000 0.190 48 E C 1.936 178.553 176.600 0.029 0.000 0.982 48 E CA 1.365 57.780 56.400 0.024 0.000 0.803 48 E CB 0.185 29.894 29.700 0.016 0.000 0.755 48 E HN 0.237 nan 8.360 nan 0.000 0.453 49 S N 1.190 116.909 115.700 0.031 0.000 2.368 49 S HA -0.154 4.322 4.470 0.010 0.000 0.225 49 S C 2.045 176.647 174.600 0.004 0.000 1.030 49 S CA 0.845 59.056 58.200 0.019 0.000 0.999 49 S CB -0.275 62.938 63.200 0.022 0.000 0.844 49 S HN 0.178 nan 8.310 nan 0.000 0.459 50 L N 0.929 122.170 121.223 0.030 0.000 2.083 50 L HA -0.084 4.262 4.340 0.010 0.000 0.209 50 L C 2.297 179.068 176.870 -0.164 0.000 1.083 50 L CA 1.068 55.902 54.840 -0.009 0.000 0.752 50 L CB -0.581 41.567 42.059 0.147 0.000 0.899 50 L HN 0.292 nan 8.230 nan 0.000 0.433 51 I N -0.184 120.292 120.570 -0.156 0.000 2.127 51 I HA -0.321 3.855 4.170 0.010 0.000 0.241 51 I C 2.424 178.478 176.117 -0.104 0.000 1.075 51 I CA 1.443 62.620 61.300 -0.205 0.000 1.334 51 I CB -0.212 37.756 38.000 -0.053 0.000 1.040 51 I HN 0.144 nan 8.210 nan 0.000 0.405 52 K N 0.452 120.830 120.400 -0.038 0.000 2.209 52 K HA -0.154 4.172 4.320 0.010 0.000 0.204 52 K C 1.951 178.515 176.600 -0.059 0.000 1.048 52 K CA 1.099 57.378 56.287 -0.014 0.000 0.940 52 K CB -0.021 32.481 32.500 0.003 0.000 0.729 52 K HN 0.351 nan 8.250 nan 0.000 0.451 53 E N -0.462 119.677 120.200 -0.102 0.000 2.190 53 E HA 0.016 4.373 4.350 0.010 0.000 0.191 53 E C 1.857 178.338 176.600 -0.199 0.000 0.978 53 E CA 0.505 56.839 56.400 -0.109 0.000 0.839 53 E CB 0.127 29.786 29.700 -0.068 0.000 0.787 53 E HN 0.283 nan 8.360 nan 0.000 0.473 54 M N 0.154 119.532 119.600 -0.370 0.000 2.099 54 M HA -0.055 4.432 4.480 0.010 0.000 0.262 54 M C 0.218 176.056 176.300 -0.771 0.000 1.067 54 M CA 1.229 56.147 55.300 -0.635 0.000 1.124 54 M CB 0.006 32.004 32.600 -1.003 0.000 1.353 54 M HN -0.093 nan 8.290 nan 0.000 0.410 55 F N -1.175 118.596 119.950 -0.299 0.000 2.408 55 F HA 0.442 4.975 4.527 0.010 0.000 0.325 55 F C 1.215 176.851 175.800 -0.274 0.000 1.082 55 F CA -0.827 56.971 58.000 -0.337 0.000 1.032 55 F CB 0.225 39.033 39.000 -0.320 0.000 1.259 55 F HN -0.077 nan 8.300 nan 0.000 0.503 56 A N 0.518 123.253 122.820 -0.142 0.000 1.858 56 A HA 0.055 4.381 4.320 0.010 0.000 0.216 56 A C 0.704 178.215 177.584 -0.122 0.000 1.190 56 A CA 1.574 53.472 52.037 -0.231 0.000 0.617 56 A CB -0.655 17.979 19.000 -0.609 0.000 0.827 56 A HN 0.659 nan 8.150 nan 0.000 0.443 57 T N -0.940 113.534 114.554 -0.133 0.000 2.916 57 T HA 0.567 4.923 4.350 0.010 0.000 0.298 57 T C -1.321 173.363 174.700 -0.025 0.000 1.031 57 T CA -0.344 61.754 62.100 -0.005 0.000 0.993 57 T CB 1.963 70.900 68.868 0.116 0.000 1.045 57 T HN 0.221 nan 8.240 nan 0.000 0.454 58 V N 1.928 121.847 119.914 0.008 0.000 2.567 58 V HA 0.680 4.807 4.120 0.010 0.000 0.298 58 V C 0.769 176.881 176.094 0.030 0.000 1.047 58 V CA -1.006 61.300 62.300 0.010 0.000 0.880 58 V CB 1.657 33.524 31.823 0.073 0.000 1.009 58 V HN 1.060 nan 8.190 nan 0.000 0.429 59 G N 2.541 111.356 108.800 0.026 0.000 2.631 59 G HA2 0.348 4.314 3.960 0.010 0.000 0.271 59 G HA3 0.348 4.314 3.960 0.010 0.000 0.271 59 G C -0.113 174.829 174.900 0.069 0.000 1.302 59 G CA -0.300 44.825 45.100 0.042 0.000 1.002 59 G HN 0.627 nan 8.290 nan 0.000 0.519 60 E N -0.343 119.898 120.200 0.068 0.000 2.392 60 E HA 0.037 4.394 4.350 0.010 0.000 0.259 60 E C 0.476 177.142 176.600 0.110 0.000 1.108 60 E CA -0.013 56.436 56.400 0.081 0.000 0.916 60 E CB 0.863 30.601 29.700 0.063 0.000 0.989 60 E HN 0.540 nan 8.360 nan 0.000 0.432 61 N N -0.680 118.097 118.700 0.130 0.000 2.925 61 N HA -0.192 4.554 4.740 0.010 0.000 0.244 61 N C -0.959 174.690 175.510 0.232 0.000 1.000 61 N CA 0.900 54.049 53.050 0.165 0.000 0.895 61 N CB -1.147 37.415 38.487 0.124 0.000 1.119 61 N HN 0.533 nan 8.380 nan 0.000 0.569 62 A N 0.017 122.974 122.820 0.227 0.000 2.511 62 A HA 0.357 4.683 4.320 0.010 0.000 0.242 62 A C -0.104 177.664 177.584 0.307 0.000 1.069 62 A CA 0.441 52.646 52.037 0.280 0.000 0.763 62 A CB 0.132 19.280 19.000 0.247 0.000 1.001 62 A HN 0.404 nan 8.150 nan 0.000 0.498 63 W N 3.212 124.537 121.300 0.042 0.000 2.968 63 W HA 0.514 5.180 4.660 0.010 0.000 0.337 63 W C -2.243 174.130 176.519 -0.242 0.000 1.060 63 W CA -0.454 56.872 57.345 -0.031 0.000 1.240 63 W CB 1.967 31.448 29.460 0.036 0.000 1.370 63 W HN 0.473 nan 8.180 nan 0.000 0.459 64 V N 5.369 125.156 119.914 -0.211 0.000 2.443 64 V HA 0.200 4.327 4.120 0.010 0.000 0.293 64 V C 0.105 176.153 176.094 -0.077 0.000 1.021 64 V CA -0.819 61.403 62.300 -0.131 0.000 0.848 64 V CB 1.656 33.492 31.823 0.021 0.000 0.998 64 V HN 0.354 nan 8.190 nan 0.000 0.424 65 E N 5.763 125.890 120.200 -0.122 0.000 2.257 65 E HA 0.285 4.641 4.350 0.010 0.000 0.278 65 E C -2.458 174.179 176.600 0.062 0.000 1.049 65 E CA -1.678 54.675 56.400 -0.078 0.000 0.876 65 E CB 1.673 31.180 29.700 -0.322 0.000 1.035 65 E HN 0.405 nan 8.360 nan 0.000 0.419 66 P HA 0.136 nan 4.420 nan 0.000 0.272 66 P C -2.442 174.930 177.300 0.121 0.000 1.223 66 P CA -1.146 61.970 63.100 0.027 0.000 0.784 66 P CB 0.037 31.540 31.700 -0.328 0.000 0.923 67 P HA 0.230 nan 4.420 nan 0.000 0.284 67 P C -1.131 176.063 177.300 -0.178 0.000 1.258 67 P CA -0.247 62.769 63.100 -0.140 0.000 0.824 67 P CB 1.034 32.593 31.700 -0.235 0.000 1.038 68 V N 3.163 122.880 119.914 -0.328 0.000 2.735 68 V HA 0.530 4.656 4.120 0.010 0.000 0.310 68 V C -1.497 174.245 176.094 -0.586 0.000 1.061 68 V CA -0.687 61.491 62.300 -0.203 0.000 0.913 68 V CB 1.338 33.222 31.823 0.102 0.000 1.005 68 V HN 0.374 nan 8.190 nan 0.000 0.428 69 Y N 6.596 126.925 120.300 0.049 0.000 2.446 69 Y HA 0.833 5.389 4.550 0.010 0.000 0.345 69 Y C -0.206 175.726 175.900 0.053 0.000 0.984 69 Y CA -0.850 57.194 58.100 -0.094 0.000 1.058 69 Y CB 1.934 40.377 38.460 -0.028 0.000 1.220 69 Y HN 0.710 nan 8.280 nan 0.000 0.455 70 F N -2.674 117.415 119.950 0.232 0.000 2.741 70 F HA 0.631 5.164 4.527 0.010 0.000 0.313 70 F C 0.011 175.890 175.800 0.131 0.000 1.153 70 F CA -1.261 56.851 58.000 0.186 0.000 0.931 70 F CB 0.840 39.960 39.000 0.199 0.000 1.335 70 F HN 0.217 nan 8.300 nan 0.000 0.460 71 S N -0.599 115.366 115.700 0.441 0.000 2.387 71 S HA 0.069 4.545 4.470 0.010 0.000 0.221 71 S C 0.940 175.599 174.600 0.098 0.000 1.041 71 S CA 1.107 59.430 58.200 0.204 0.000 0.959 71 S CB -0.178 63.154 63.200 0.220 0.000 0.843 71 S HN 0.747 nan 8.310 nan 0.000 0.488 72 Y N 0.013 120.497 120.300 0.306 0.000 2.664 72 Y HA 0.402 4.958 4.550 0.010 0.000 0.278 72 Y C 2.197 178.123 175.900 0.044 0.000 1.130 72 Y CA 0.213 58.422 58.100 0.182 0.000 1.260 72 Y CB -0.196 38.317 38.460 0.089 0.000 1.369 72 Y HN 0.351 nan 8.280 nan 0.000 0.499 73 G N 0.090 108.858 108.800 -0.053 0.000 2.498 73 G HA2 -0.407 3.559 3.960 0.010 0.000 0.229 73 G HA3 -0.407 3.559 3.960 0.010 0.000 0.229 73 G C 1.384 176.112 174.900 -0.287 0.000 1.156 73 G CA 0.863 45.492 45.100 -0.784 0.000 0.680 73 G HN 0.519 nan 8.290 nan 0.000 0.512 74 S N 0.646 116.269 115.700 -0.129 0.000 2.547 74 S HA 0.074 4.550 4.470 0.010 0.000 0.235 74 S C 1.442 175.956 174.600 -0.142 0.000 0.980 74 S CA 1.353 59.485 58.200 -0.113 0.000 0.941 74 S CB -0.054 63.121 63.200 -0.042 0.000 0.763 74 S HN 0.472 nan 8.310 nan 0.000 0.532 75 N N 1.051 119.692 118.700 -0.098 0.000 2.314 75 N HA 0.359 5.105 4.740 0.010 0.000 0.200 75 N C -0.518 174.898 175.510 -0.157 0.000 1.135 75 N CA 0.106 53.099 53.050 -0.094 0.000 0.835 75 N CB 0.141 38.612 38.487 -0.027 0.000 0.989 75 N HN 0.527 nan 8.380 nan 0.000 0.478 76 I N 0.770 121.181 120.570 -0.266 0.000 2.378 76 I HA 0.195 4.371 4.170 0.010 0.000 0.291 76 I C -0.206 175.587 176.117 -0.540 0.000 0.992 76 I CA -0.590 60.524 61.300 -0.309 0.000 1.154 76 I CB 1.233 39.064 38.000 -0.281 0.000 1.315 76 I HN -0.067 nan 8.210 nan 0.000 0.448 77 H N 7.067 126.005 119.070 -0.220 0.000 2.547 77 H HA 0.588 5.150 4.556 0.010 0.000 0.342 77 H C -0.801 174.353 175.328 -0.291 0.000 1.048 77 H CA -0.509 55.420 56.048 -0.199 0.000 1.204 77 H CB 2.366 32.039 29.762 -0.148 0.000 1.493 77 H HN 0.391 nan 8.280 nan 0.000 0.511 78 I N 1.474 121.907 120.570 -0.228 0.000 2.509 78 I HA 0.273 4.449 4.170 0.010 0.000 0.293 78 I C 1.175 177.191 176.117 -0.168 0.000 1.020 78 I CA -0.608 60.484 61.300 -0.346 0.000 1.088 78 I CB 2.258 39.903 38.000 -0.592 0.000 1.267 78 I HN 0.649 nan 8.210 nan 0.000 0.430 79 G N 4.907 113.621 108.800 -0.142 0.000 3.078 79 G HA2 0.242 4.208 3.960 0.010 0.000 0.163 79 G HA3 0.242 4.208 3.960 0.010 0.000 0.163 79 G C 0.026 174.932 174.900 0.011 0.000 1.894 79 G CA -0.013 45.061 45.100 -0.043 0.000 0.951 79 G HN 0.519 nan 8.290 nan 0.000 0.446 80 R N -0.351 120.179 120.500 0.050 0.000 2.686 80 R HA 0.288 4.635 4.340 0.010 0.000 0.286 80 R C -0.488 175.889 176.300 0.128 0.000 0.969 80 R CA -0.616 55.535 56.100 0.084 0.000 0.898 80 R CB 0.928 31.261 30.300 0.055 0.000 1.183 80 R HN 0.525 nan 8.270 nan 0.000 0.456 81 N N 1.826 120.616 118.700 0.149 0.000 2.754 81 N HA -0.261 4.485 4.740 0.010 0.000 0.248 81 N C -0.727 174.921 175.510 0.230 0.000 1.093 81 N CA 0.857 53.999 53.050 0.153 0.000 0.699 81 N CB -1.066 37.475 38.487 0.090 0.000 1.016 81 N HN 0.350 nan 8.380 nan 0.000 0.552 82 F N 1.287 121.295 119.950 0.097 0.000 2.459 82 F HA 0.432 4.965 4.527 0.010 0.000 0.346 82 F C 0.063 175.984 175.800 0.201 0.000 1.128 82 F CA -0.537 57.524 58.000 0.102 0.000 1.268 82 F CB 0.419 39.436 39.000 0.029 0.000 1.161 82 F HN 0.147 nan 8.300 nan 0.000 0.583 83 Y N 4.288 124.163 120.300 -0.709 0.000 2.330 83 Y HA 0.622 5.178 4.550 0.010 0.000 0.324 83 Y C -1.618 173.832 175.900 -0.749 0.000 1.093 83 Y CA -0.849 56.919 58.100 -0.555 0.000 1.103 83 Y CB 0.976 39.285 38.460 -0.252 0.000 1.183 83 Y HN 0.856 nan 8.280 nan 0.000 0.433 84 A N 5.517 127.600 122.820 -1.227 0.000 2.356 84 A HA 0.567 4.893 4.320 0.010 0.000 0.310 84 A C -1.113 176.062 177.584 -0.682 0.000 1.075 84 A CA -0.819 50.782 52.037 -0.727 0.000 0.746 84 A CB 1.049 19.776 19.000 -0.455 0.000 1.221 84 A HN 0.742 nan 8.150 nan 0.000 0.443 85 N N 0.512 118.994 118.700 -0.363 0.000 2.405 85 N HA 0.580 5.326 4.740 0.010 0.000 0.269 85 N C -0.165 175.236 175.510 -0.182 0.000 1.249 85 N CA -0.730 52.106 53.050 -0.357 0.000 0.974 85 N CB 0.017 38.428 38.487 -0.126 0.000 1.204 85 N HN 0.425 nan 8.380 nan 0.000 0.565 86 F N 0.918 120.906 119.950 0.063 0.000 2.641 86 F HA -0.106 4.427 4.527 0.010 0.000 0.350 86 F C 1.562 177.422 175.800 0.100 0.000 1.120 86 F CA 0.134 58.177 58.000 0.072 0.000 1.348 86 F CB -0.346 38.699 39.000 0.075 0.000 1.005 86 F HN 0.431 nan 8.300 nan 0.000 0.621 87 N N 0.105 119.005 118.700 0.332 0.000 2.725 87 N HA -0.232 4.515 4.740 0.010 0.000 0.251 87 N C -0.767 174.905 175.510 0.270 0.000 1.031 87 N CA 0.287 53.525 53.050 0.313 0.000 0.720 87 N CB -1.029 37.622 38.487 0.274 0.000 0.930 87 N HN 0.510 nan 8.380 nan 0.000 0.543 88 L N 0.592 121.953 121.223 0.230 0.000 2.360 88 L HA 0.310 4.656 4.340 0.010 0.000 0.276 88 L C 0.166 177.201 176.870 0.274 0.000 1.121 88 L CA 0.461 55.432 54.840 0.219 0.000 0.845 88 L CB 1.039 43.218 42.059 0.201 0.000 1.143 88 L HN 0.113 nan 8.230 nan 0.000 0.452 89 T N 6.939 121.643 114.554 0.249 0.000 2.792 89 T HA 0.661 5.017 4.350 0.010 0.000 0.280 89 T C -0.472 174.366 174.700 0.229 0.000 0.990 89 T CA -0.048 62.214 62.100 0.270 0.000 0.960 89 T CB 0.732 69.719 68.868 0.198 0.000 0.939 89 T HN 0.454 nan 8.240 nan 0.000 0.439 90 I N 2.835 123.571 120.570 0.277 0.000 2.468 90 I HA 0.308 4.484 4.170 0.010 0.000 0.284 90 I C -0.249 176.023 176.117 0.258 0.000 1.038 90 I CA -0.891 60.552 61.300 0.238 0.000 1.083 90 I CB 1.915 40.053 38.000 0.231 0.000 1.223 90 I HN 0.289 nan 8.210 nan 0.000 0.443 91 V N 5.486 125.518 119.914 0.196 0.000 2.276 91 V HA 0.068 4.194 4.120 0.010 0.000 0.249 91 V C 0.118 176.338 176.094 0.210 0.000 1.160 91 V CA -0.371 62.049 62.300 0.199 0.000 1.042 91 V CB -0.252 31.654 31.823 0.139 0.000 1.224 91 V HN 0.748 nan 8.190 nan 0.000 0.496 92 D N 1.552 122.107 120.400 0.259 0.000 3.057 92 D HA 0.033 4.679 4.640 0.010 0.000 0.246 92 D C 0.632 177.087 176.300 0.259 0.000 1.238 92 D CA -0.459 53.671 54.000 0.217 0.000 0.949 92 D CB 0.454 41.354 40.800 0.166 0.000 1.086 92 D HN 0.332 nan 8.370 nan 0.000 0.487 93 D N -0.232 120.335 120.400 0.278 0.000 2.263 93 D HA -0.135 4.511 4.640 0.010 0.000 0.208 93 D C 0.013 176.372 176.300 0.097 0.000 0.971 93 D CA 1.025 55.183 54.000 0.263 0.000 0.867 93 D CB 0.208 41.221 40.800 0.354 0.000 0.929 93 D HN 0.365 nan 8.370 nan 0.000 0.492 94 Y N -0.055 120.225 120.300 -0.033 0.000 2.805 94 Y HA 0.194 4.750 4.550 0.009 0.000 0.323 94 Y C -0.285 175.600 175.900 -0.024 0.000 1.279 94 Y CA -1.503 56.546 58.100 -0.086 0.000 1.103 94 Y CB 0.619 39.025 38.460 -0.090 0.000 1.324 94 Y HN -0.380 nan 8.280 nan 0.000 0.498 95 T N 2.289 116.524 114.554 -0.532 0.000 2.946 95 T HA 0.423 4.779 4.350 0.010 0.000 0.312 95 T C -0.790 173.798 174.700 -0.186 0.000 1.066 95 T CA 0.164 62.039 62.100 -0.376 0.000 1.138 95 T CB -0.072 68.450 68.868 -0.577 0.000 1.014 95 T HN 0.346 nan 8.240 nan 0.000 0.544 96 V N 3.376 123.248 119.914 -0.070 0.000 2.567 96 V HA 0.370 4.496 4.120 0.010 0.000 0.298 96 V C -0.107 175.957 176.094 -0.050 0.000 1.047 96 V CA -0.851 61.415 62.300 -0.056 0.000 0.880 96 V CB 2.207 34.004 31.823 -0.043 0.000 1.009 96 V HN 1.025 nan 8.190 nan 0.000 0.429 97 T N 6.416 120.928 114.554 -0.069 0.000 2.792 97 T HA 0.708 5.064 4.350 0.010 0.000 0.280 97 T C -0.356 174.281 174.700 -0.106 0.000 0.990 97 T CA -0.194 61.860 62.100 -0.077 0.000 0.960 97 T CB 1.148 69.960 68.868 -0.093 0.000 0.939 97 T HN 0.401 nan 8.240 nan 0.000 0.439 98 I N 2.380 122.854 120.570 -0.160 0.000 2.406 98 I HA 0.498 4.675 4.170 0.010 0.000 0.290 98 I C 1.159 177.192 176.117 -0.140 0.000 0.999 98 I CA -0.875 60.313 61.300 -0.187 0.000 1.124 98 I CB 1.782 39.542 38.000 -0.400 0.000 1.289 98 I HN 0.725 nan 8.210 nan 0.000 0.441 99 G N 4.608 113.369 108.800 -0.065 0.000 2.468 99 G HA2 0.134 4.100 3.960 0.010 0.000 0.264 99 G HA3 0.134 4.100 3.960 0.010 0.000 0.264 99 G C -0.364 174.535 174.900 -0.002 0.000 1.460 99 G CA -0.326 44.757 45.100 -0.029 0.000 1.060 99 G HN 0.544 nan 8.290 nan 0.000 0.543 100 D N 0.173 120.589 120.400 0.027 0.000 2.253 100 D HA 0.183 4.829 4.640 0.010 0.000 0.249 100 D C 0.262 176.613 176.300 0.084 0.000 1.049 100 D CA -0.297 53.735 54.000 0.054 0.000 0.929 100 D CB 0.753 41.576 40.800 0.038 0.000 1.176 100 D HN 0.403 nan 8.370 nan 0.000 0.437 101 N N -0.263 118.501 118.700 0.106 0.000 2.716 101 N HA -0.162 4.584 4.740 0.010 0.000 0.250 101 N C -0.763 174.829 175.510 0.138 0.000 1.033 101 N CA 0.254 53.366 53.050 0.103 0.000 0.727 101 N CB -0.829 37.691 38.487 0.055 0.000 0.950 101 N HN 0.148 nan 8.380 nan 0.000 0.541 102 V N 1.427 121.476 119.914 0.226 0.000 2.465 102 V HA 0.338 4.464 4.120 0.010 0.000 0.279 102 V C 0.722 176.996 176.094 0.300 0.000 1.045 102 V CA -0.266 62.203 62.300 0.282 0.000 0.938 102 V CB 1.690 33.715 31.823 0.338 0.000 0.986 102 V HN 0.118 nan 8.190 nan 0.000 0.467 103 L N 6.568 127.946 121.223 0.259 0.000 2.305 103 L HA 0.600 4.946 4.340 0.010 0.000 0.284 103 L C -0.552 176.526 176.870 0.347 0.000 1.013 103 L CA -0.189 54.789 54.840 0.229 0.000 0.819 103 L CB 1.560 43.665 42.059 0.077 0.000 1.227 103 L HN 0.458 nan 8.230 nan 0.000 0.417 104 I N 2.752 123.468 120.570 0.244 0.000 2.406 104 I HA 0.514 4.690 4.170 0.010 0.000 0.290 104 I C 0.492 176.753 176.117 0.240 0.000 0.999 104 I CA -0.519 60.928 61.300 0.246 0.000 1.124 104 I CB 1.980 40.087 38.000 0.179 0.000 1.289 104 I HN 0.650 nan 8.210 nan 0.000 0.441 105 A N 8.730 131.725 122.820 0.292 0.000 2.310 105 A HA 0.580 4.906 4.320 0.010 0.000 0.260 105 A C -2.385 175.326 177.584 0.212 0.000 1.112 105 A CA -1.078 51.125 52.037 0.277 0.000 0.804 105 A CB -0.427 18.749 19.000 0.294 0.000 1.081 105 A HN 0.464 nan 8.150 nan 0.000 0.499 106 P HA 0.147 nan 4.420 nan 0.000 0.275 106 P C -0.846 176.614 177.300 0.267 0.000 1.228 106 P CA -0.097 63.164 63.100 0.268 0.000 0.786 106 P CB 0.325 32.259 31.700 0.390 0.000 0.927 107 N N -1.383 117.452 118.700 0.225 0.000 2.783 107 N HA -0.093 4.653 4.740 0.010 0.000 0.247 107 N C -0.647 174.925 175.510 0.103 0.000 1.089 107 N CA 0.480 53.610 53.050 0.134 0.000 0.690 107 N CB -2.076 36.432 38.487 0.035 0.000 0.991 107 N HN 0.191 nan 8.380 nan 0.000 0.552 108 V N 0.566 120.562 119.914 0.137 0.000 2.539 108 V HA 0.477 4.603 4.120 0.010 0.000 0.292 108 V C 0.838 177.000 176.094 0.114 0.000 1.045 108 V CA -0.031 62.342 62.300 0.122 0.000 0.945 108 V CB 2.106 34.012 31.823 0.138 0.000 0.993 108 V HN 0.223 nan 8.190 nan 0.000 0.464 109 T N 6.073 120.683 114.554 0.093 0.000 2.809 109 T HA 0.600 4.956 4.350 0.010 0.000 0.284 109 T C -0.612 174.146 174.700 0.096 0.000 0.992 109 T CA -0.283 61.873 62.100 0.094 0.000 0.957 109 T CB 0.723 69.630 68.868 0.065 0.000 0.942 109 T HN 0.351 nan 8.240 nan 0.000 0.439 110 L N 2.845 124.134 121.223 0.110 0.000 2.319 110 L HA 0.678 5.025 4.340 0.010 0.000 0.281 110 L C 0.110 177.044 176.870 0.107 0.000 1.005 110 L CA -0.719 54.182 54.840 0.101 0.000 0.828 110 L CB 1.727 43.843 42.059 0.095 0.000 1.227 110 L HN 0.558 nan 8.230 nan 0.000 0.415 111 S N 1.958 117.717 115.700 0.100 0.000 2.756 111 S HA 0.293 4.770 4.470 0.010 0.000 0.303 111 S C 0.538 175.210 174.600 0.119 0.000 1.135 111 S CA -0.734 57.527 58.200 0.102 0.000 1.066 111 S CB 1.636 64.883 63.200 0.080 0.000 1.008 111 S HN 0.453 nan 8.310 nan 0.000 0.482 112 V N 2.710 122.704 119.914 0.134 0.000 3.461 112 V HA 0.287 4.413 4.120 0.010 0.000 0.267 112 V C 0.656 176.860 176.094 0.182 0.000 1.186 112 V CA 0.690 63.095 62.300 0.175 0.000 1.154 112 V CB -0.831 31.096 31.823 0.174 0.000 0.802 112 V HN 0.721 nan 8.190 nan 0.000 0.474 113 T N 1.065 115.673 114.554 0.089 0.000 2.902 113 T HA 0.774 5.130 4.350 0.010 0.000 0.283 113 T C 0.145 174.708 174.700 -0.229 0.000 1.009 113 T CA 0.283 62.342 62.100 -0.069 0.000 1.051 113 T CB 1.460 70.267 68.868 -0.102 0.000 0.999 113 T HN 0.735 nan 8.240 nan 0.000 0.474 114 G N 0.744 109.141 108.800 -0.670 0.000 2.684 114 G HA2 0.590 4.556 3.960 0.010 0.000 0.290 114 G HA3 0.590 4.556 3.960 0.010 0.000 0.290 114 G C -1.919 172.246 174.900 -1.225 0.000 1.425 114 G CA -0.670 44.009 45.100 -0.701 0.000 0.822 114 G HN 0.681 nan 8.290 nan 0.000 0.482 115 H N 0.002 118.843 119.070 -0.381 0.000 2.572 115 H HA 0.404 4.965 4.556 0.009 0.000 0.359 115 H C -2.240 173.150 175.328 0.103 0.000 1.134 115 H CA -1.420 54.499 56.048 -0.215 0.000 1.187 115 H CB 2.188 31.886 29.762 -0.107 0.000 1.597 115 H HN 0.194 nan 8.280 nan 0.000 0.524 116 P HA -0.073 nan 4.420 nan 0.000 0.260 116 P C 1.295 178.735 177.300 0.232 0.000 1.185 116 P CA 0.207 63.494 63.100 0.312 0.000 0.763 116 P CB 0.744 32.587 31.700 0.239 0.000 0.776 117 V N 2.758 122.803 119.914 0.218 0.000 2.392 117 V HA -0.226 3.900 4.120 0.010 0.000 0.249 117 V C 1.265 177.444 176.094 0.142 0.000 1.059 117 V CA 1.591 63.984 62.300 0.156 0.000 1.051 117 V CB -1.300 30.599 31.823 0.127 0.000 0.658 117 V HN 0.659 nan 8.190 nan 0.000 0.455 118 H N -0.645 118.481 119.070 0.094 0.000 2.955 118 H HA 0.076 4.634 4.556 0.003 0.000 0.290 118 H C 1.571 176.927 175.328 0.047 0.000 1.047 118 H CA 0.277 56.367 56.048 0.070 0.000 1.484 118 H CB 0.465 30.234 29.762 0.012 0.000 1.501 118 H HN 0.626 nan 8.280 nan 0.000 0.521 119 H N 2.216 121.374 119.070 0.147 0.000 2.390 119 H HA -0.169 4.392 4.556 0.009 0.000 0.298 119 H C 1.242 176.667 175.328 0.162 0.000 1.106 119 H CA 1.740 57.859 56.048 0.118 0.000 1.297 119 H CB 0.122 29.912 29.762 0.046 0.000 1.375 119 H HN 0.716 nan 8.280 nan 0.000 0.509 120 E N 0.776 120.769 120.200 -0.345 0.000 2.204 120 E HA -0.112 4.244 4.350 0.010 0.000 0.195 120 E C 1.750 178.284 176.600 -0.110 0.000 0.990 120 E CA 1.021 57.246 56.400 -0.292 0.000 0.821 120 E CB -0.027 29.430 29.700 -0.405 0.000 0.750 120 E HN 0.601 nan 8.360 nan 0.000 0.477 121 L N 0.657 121.861 121.223 -0.032 0.000 2.591 121 L HA 0.046 4.393 4.340 0.010 0.000 0.228 121 L C 1.648 178.543 176.870 0.043 0.000 1.133 121 L CA 0.317 55.163 54.840 0.010 0.000 0.880 121 L CB 0.007 42.099 42.059 0.056 0.000 1.033 121 L HN 0.096 nan 8.230 nan 0.000 0.450 122 R N -2.276 118.247 120.500 0.040 0.000 2.549 122 R HA 0.187 4.533 4.340 0.010 0.000 0.399 122 R C 1.098 177.400 176.300 0.002 0.000 0.964 122 R CA -0.346 55.769 56.100 0.025 0.000 1.173 122 R CB -0.143 30.170 30.300 0.023 0.000 1.535 122 R HN -0.011 nan 8.270 nan 0.000 0.551 123 K N 1.301 121.709 120.400 0.014 0.000 2.163 123 K HA -0.162 4.164 4.320 0.010 0.000 0.210 123 K C 0.550 177.147 176.600 -0.005 0.000 1.048 123 K CA 1.742 58.038 56.287 0.016 0.000 0.928 123 K CB -0.221 32.288 32.500 0.015 0.000 0.716 123 K HN 0.260 nan 8.250 nan 0.000 0.459 124 N N 0.348 119.041 118.700 -0.012 0.000 2.453 124 N HA 0.079 4.825 4.740 0.010 0.000 0.270 124 N C -0.351 175.137 175.510 -0.036 0.000 1.195 124 N CA 0.371 53.410 53.050 -0.019 0.000 0.902 124 N CB 1.080 39.562 38.487 -0.009 0.000 1.186 124 N HN 0.328 nan 8.380 nan 0.000 0.510 125 G N 1.780 110.544 108.800 -0.060 0.000 2.334 125 G HA2 -0.288 3.678 3.960 0.010 0.000 0.279 125 G HA3 -0.288 3.678 3.960 0.010 0.000 0.279 125 G C -0.281 174.599 174.900 -0.034 0.000 0.918 125 G CA 0.350 45.389 45.100 -0.102 0.000 1.314 125 G HN 0.469 nan 8.290 nan 0.000 0.463 126 E N 0.857 121.050 120.200 -0.012 0.000 2.266 126 E HA 0.693 5.049 4.350 0.010 0.000 0.277 126 E C 1.054 177.621 176.600 -0.054 0.000 1.018 126 E CA -0.440 55.921 56.400 -0.065 0.000 0.840 126 E CB 1.104 30.787 29.700 -0.029 0.000 1.082 126 E HN 0.614 nan 8.360 nan 0.000 0.395 127 M N 0.629 119.989 119.600 -0.400 0.000 2.704 127 M HA 0.556 5.042 4.480 0.010 0.000 0.284 127 M C -1.539 174.454 176.300 -0.512 0.000 1.275 127 M CA -1.076 53.875 55.300 -0.582 0.000 0.811 127 M CB 1.498 33.601 32.600 -0.829 0.000 1.741 127 M HN 0.551 nan 8.290 nan 0.000 0.458 128 Y N -1.775 118.432 120.300 -0.155 0.000 2.576 128 Y HA 0.883 5.441 4.550 0.013 0.000 0.346 128 Y C -1.187 174.732 175.900 0.031 0.000 1.018 128 Y CA -1.323 56.798 58.100 0.036 0.000 1.050 128 Y CB 1.539 39.997 38.460 -0.003 0.000 1.280 128 Y HN 0.739 nan 8.280 nan 0.000 0.474 129 S N 1.687 117.441 115.700 0.090 0.000 2.619 129 S HA 0.707 5.183 4.470 0.010 0.000 0.280 129 S C -1.909 172.558 174.600 -0.223 0.000 1.150 129 S CA -0.576 57.655 58.200 0.051 0.000 0.978 129 S CB 0.468 63.766 63.200 0.163 0.000 1.041 129 S HN 0.488 nan 8.310 nan 0.000 0.485 130 F N 3.076 123.220 119.950 0.323 0.000 2.518 130 F HA 0.474 5.007 4.527 0.011 0.000 0.323 130 F C -2.321 173.578 175.800 0.164 0.000 1.129 130 F CA -2.105 56.043 58.000 0.247 0.000 0.920 130 F CB 1.417 40.517 39.000 0.166 0.000 1.160 130 F HN 0.291 nan 8.300 nan 0.000 0.440 131 P HA 0.024 nan 4.420 nan 0.000 0.268 131 P C -0.547 176.789 177.300 0.060 0.000 1.189 131 P CA 0.506 63.609 63.100 0.003 0.000 0.771 131 P CB 0.683 32.296 31.700 -0.146 0.000 0.822 132 I N 1.150 121.727 120.570 0.010 0.000 2.498 132 I HA 0.263 4.439 4.170 0.010 0.000 0.290 132 I C -0.265 175.844 176.117 -0.014 0.000 1.032 132 I CA -0.174 61.140 61.300 0.023 0.000 1.073 132 I CB 2.007 40.031 38.000 0.040 0.000 1.251 132 I HN 0.136 nan 8.210 nan 0.000 0.426 133 T N 6.742 121.290 114.554 -0.009 0.000 2.809 133 T HA 0.539 4.895 4.350 0.010 0.000 0.284 133 T C -0.413 174.281 174.700 -0.010 0.000 0.992 133 T CA -0.379 61.706 62.100 -0.024 0.000 0.957 133 T CB 1.028 69.880 68.868 -0.027 0.000 0.942 133 T HN 0.135 nan 8.240 nan 0.000 0.439 134 I N 3.235 123.796 120.570 -0.016 0.000 2.355 134 I HA 0.392 4.568 4.170 0.010 0.000 0.288 134 I C 1.231 177.351 176.117 0.005 0.000 0.999 134 I CA -0.613 60.690 61.300 0.005 0.000 1.163 134 I CB 0.701 38.708 38.000 0.013 0.000 1.316 134 I HN 0.714 nan 8.210 nan 0.000 0.454 135 G N 6.381 115.192 108.800 0.018 0.000 2.590 135 G HA2 0.051 4.018 3.960 0.010 0.000 0.276 135 G HA3 0.051 4.018 3.960 0.010 0.000 0.276 135 G C 0.265 175.184 174.900 0.033 0.000 1.337 135 G CA -0.441 44.670 45.100 0.019 0.000 1.030 135 G HN 0.635 nan 8.290 nan 0.000 0.534 136 N N 0.888 119.608 118.700 0.033 0.000 2.513 136 N HA 0.115 4.861 4.740 0.010 0.000 0.274 136 N C 0.184 175.732 175.510 0.063 0.000 1.189 136 N CA -0.281 52.796 53.050 0.045 0.000 0.975 136 N CB 0.600 39.106 38.487 0.032 0.000 1.157 136 N HN 0.560 nan 8.380 nan 0.000 0.465 137 N N -1.630 117.117 118.700 0.078 0.000 2.725 137 N HA -0.160 4.586 4.740 0.010 0.000 0.249 137 N C -0.838 174.746 175.510 0.123 0.000 1.103 137 N CA 0.374 53.476 53.050 0.087 0.000 0.707 137 N CB -1.550 36.974 38.487 0.062 0.000 1.043 137 N HN 0.205 nan 8.380 nan 0.000 0.553 138 V N 0.060 120.061 119.914 0.146 0.000 2.644 138 V HA 0.488 4.614 4.120 0.010 0.000 0.295 138 V C 0.174 176.436 176.094 0.280 0.000 1.053 138 V CA -0.513 61.893 62.300 0.176 0.000 0.987 138 V CB 1.762 33.664 31.823 0.132 0.000 1.006 138 V HN 0.371 nan 8.190 nan 0.000 0.472 139 W N 5.960 127.300 121.300 0.066 0.000 2.647 139 W HA 0.700 5.367 4.660 0.012 0.000 0.328 139 W C -1.360 175.203 176.519 0.074 0.000 1.018 139 W CA -1.654 55.733 57.345 0.069 0.000 1.245 139 W CB 0.976 30.467 29.460 0.052 0.000 1.356 139 W HN 0.370 nan 8.180 nan 0.000 0.443 140 I N 6.484 127.083 120.570 0.049 0.000 2.339 140 I HA 0.516 4.692 4.170 0.010 0.000 0.290 140 I C 1.209 177.167 176.117 -0.265 0.000 0.994 140 I CA -0.525 60.692 61.300 -0.139 0.000 1.191 140 I CB 1.188 39.216 38.000 0.046 0.000 1.343 140 I HN 0.583 nan 8.210 nan 0.000 0.458 141 G N 3.748 112.287 108.800 -0.435 0.000 2.653 141 G HA2 0.265 4.231 3.960 0.010 0.000 0.265 141 G HA3 0.265 4.231 3.960 0.010 0.000 0.265 141 G C -0.152 174.737 174.900 -0.018 0.000 1.237 141 G CA -0.458 44.470 45.100 -0.286 0.000 0.946 141 G HN 0.563 nan 8.290 nan 0.000 0.522 142 S N -0.643 115.092 115.700 0.058 0.000 2.572 142 S HA 0.177 4.653 4.470 0.010 0.000 0.279 142 S C 0.418 175.142 174.600 0.208 0.000 1.341 142 S CA 0.005 58.300 58.200 0.160 0.000 1.043 142 S CB 0.099 63.380 63.200 0.135 0.000 0.887 142 S HN 0.727 nan 8.310 nan 0.000 0.516 143 H N -1.991 117.114 119.070 0.058 0.000 2.820 143 H HA -0.139 4.423 4.556 0.010 0.000 0.295 143 H C -0.458 174.890 175.328 0.033 0.000 1.187 143 H CA -0.099 55.978 56.048 0.048 0.000 1.144 143 H CB -1.824 27.962 29.762 0.041 0.000 1.354 143 H HN 0.199 nan 8.280 nan 0.000 0.395 144 V N 1.219 121.213 119.914 0.133 0.000 2.686 144 V HA 0.302 4.428 4.120 0.010 0.000 0.295 144 V C 0.641 176.778 176.094 0.072 0.000 1.057 144 V CA -0.391 61.953 62.300 0.075 0.000 1.012 144 V CB 2.137 33.983 31.823 0.037 0.000 1.006 144 V HN 0.076 nan 8.190 nan 0.000 0.477 145 V N 5.803 125.752 119.914 0.059 0.000 2.531 145 V HA 0.496 4.622 4.120 0.010 0.000 0.301 145 V C -0.413 175.715 176.094 0.057 0.000 1.034 145 V CA -0.365 61.971 62.300 0.059 0.000 0.865 145 V CB 1.782 33.638 31.823 0.054 0.000 0.995 145 V HN 0.658 nan 8.190 nan 0.000 0.424 146 I N 5.136 125.744 120.570 0.064 0.000 2.354 146 I HA 0.375 4.551 4.170 0.010 0.000 0.286 146 I C 0.453 176.616 176.117 0.076 0.000 1.007 146 I CA -0.068 61.270 61.300 0.063 0.000 1.167 146 I CB 1.172 39.209 38.000 0.061 0.000 1.320 146 I HN 0.620 nan 8.210 nan 0.000 0.458 147 N N 6.934 125.681 118.700 0.079 0.000 2.347 147 N HA 0.290 5.036 4.740 0.010 0.000 0.253 147 N C -2.480 173.108 175.510 0.130 0.000 1.274 147 N CA -1.303 51.808 53.050 0.103 0.000 0.941 147 N CB 0.477 39.025 38.487 0.101 0.000 1.200 147 N HN 0.247 nan 8.380 nan 0.000 0.514 148 P HA 0.002 nan 4.420 nan 0.000 0.265 148 P C 0.194 177.626 177.300 0.220 0.000 1.187 148 P CA 0.655 63.914 63.100 0.266 0.000 0.766 148 P CB 0.281 32.250 31.700 0.449 0.000 0.820 149 G N 1.064 110.010 108.800 0.244 0.000 2.283 149 G HA2 -0.210 3.756 3.960 0.010 0.000 0.280 149 G HA3 -0.210 3.756 3.960 0.010 0.000 0.280 149 G C 0.060 174.993 174.900 0.056 0.000 1.029 149 G CA -0.129 45.063 45.100 0.153 0.000 0.840 149 G HN 0.507 nan 8.290 nan 0.000 0.505 150 V N 0.150 120.102 119.914 0.063 0.000 2.539 150 V HA 0.695 4.821 4.120 0.010 0.000 0.292 150 V C 0.613 176.722 176.094 0.025 0.000 1.045 150 V CA -0.008 62.313 62.300 0.035 0.000 0.945 150 V CB 1.985 33.833 31.823 0.042 0.000 0.993 150 V HN 0.315 nan 8.190 nan 0.000 0.464 151 T N 5.824 120.385 114.554 0.013 0.000 2.786 151 T HA 0.534 4.890 4.350 0.010 0.000 0.283 151 T C -0.542 174.165 174.700 0.011 0.000 0.992 151 T CA -0.295 61.809 62.100 0.008 0.000 0.954 151 T CB 0.825 69.693 68.868 0.000 0.000 0.934 151 T HN 0.247 nan 8.240 nan 0.000 0.440 152 I N 3.379 123.958 120.570 0.015 0.000 2.312 152 I HA 0.362 4.538 4.170 0.010 0.000 0.290 152 I C 1.260 177.389 176.117 0.021 0.000 1.008 152 I CA -0.687 60.626 61.300 0.020 0.000 1.226 152 I CB 0.550 38.567 38.000 0.029 0.000 1.371 152 I HN 0.717 nan 8.210 nan 0.000 0.468 153 G N 5.000 113.812 108.800 0.020 0.000 2.699 153 G HA2 0.106 4.072 3.960 0.010 0.000 0.246 153 G HA3 0.106 4.072 3.960 0.010 0.000 0.246 153 G C -0.221 174.697 174.900 0.030 0.000 1.219 153 G CA -0.375 44.737 45.100 0.020 0.000 0.866 153 G HN 0.544 nan 8.290 nan 0.000 0.572 154 D N 0.414 120.830 120.400 0.027 0.000 2.443 154 D HA 0.073 4.719 4.640 0.010 0.000 0.239 154 D C 0.972 177.299 176.300 0.045 0.000 1.136 154 D CA 0.381 54.402 54.000 0.035 0.000 0.879 154 D CB 0.472 41.288 40.800 0.026 0.000 1.195 154 D HN 0.416 nan 8.370 nan 0.000 0.443 155 N N -0.390 118.345 118.700 0.059 0.000 2.857 155 N HA -0.209 4.537 4.740 0.010 0.000 0.242 155 N C -0.270 175.292 175.510 0.087 0.000 0.983 155 N CA 0.764 53.857 53.050 0.072 0.000 0.934 155 N CB -1.257 37.263 38.487 0.055 0.000 1.115 155 N HN 0.216 nan 8.380 nan 0.000 0.593 156 S N -0.140 115.607 115.700 0.078 0.000 2.614 156 S HA 0.559 5.035 4.470 0.010 0.000 0.265 156 S C 0.445 175.104 174.600 0.098 0.000 1.303 156 S CA -0.420 57.825 58.200 0.074 0.000 1.000 156 S CB 2.041 65.269 63.200 0.047 0.000 0.935 156 S HN 0.092 nan 8.310 nan 0.000 0.551 157 V N 3.144 123.099 119.914 0.068 0.000 2.588 157 V HA 0.461 4.587 4.120 0.010 0.000 0.304 157 V C -0.900 175.144 176.094 -0.084 0.000 1.042 157 V CA -0.701 61.612 62.300 0.021 0.000 0.877 157 V CB 1.787 33.662 31.823 0.087 0.000 0.996 157 V HN 0.640 nan 8.190 nan 0.000 0.425 158 I N 3.853 124.314 120.570 -0.181 0.000 2.355 158 I HA 0.438 4.614 4.170 0.010 0.000 0.288 158 I C 0.965 176.914 176.117 -0.280 0.000 0.999 158 I CA -0.119 61.083 61.300 -0.164 0.000 1.163 158 I CB 1.094 39.035 38.000 -0.099 0.000 1.316 158 I HN 0.713 nan 8.210 nan 0.000 0.454 159 G N 4.369 113.046 108.800 -0.206 0.000 2.664 159 G HA2 0.357 4.323 3.960 0.010 0.000 0.242 159 G HA3 0.357 4.323 3.960 0.010 0.000 0.242 159 G C 0.290 175.090 174.900 -0.168 0.000 1.225 159 G CA -0.302 44.670 45.100 -0.214 0.000 0.849 159 G HN 0.833 nan 8.290 nan 0.000 0.581 160 A N -0.383 122.350 122.820 -0.146 0.000 2.540 160 A HA 0.514 4.840 4.320 0.010 0.000 0.239 160 A C 1.732 179.295 177.584 -0.034 0.000 1.061 160 A CA 1.234 53.224 52.037 -0.079 0.000 0.758 160 A CB -0.342 18.622 19.000 -0.061 0.000 0.991 160 A HN 2.628 nan 8.150 nan 0.000 0.502 161 G N 1.632 110.441 108.800 0.015 0.000 2.184 161 G HA2 -0.248 3.719 3.960 0.010 0.000 0.264 161 G HA3 -0.248 3.719 3.960 0.010 0.000 0.264 161 G C 0.547 175.466 174.900 0.033 0.000 0.975 161 G CA 0.624 45.752 45.100 0.046 0.000 0.642 161 G HN 1.742 nan 8.290 nan 0.000 0.536 162 S N 0.646 116.350 115.700 0.007 0.000 2.579 162 S HA 0.602 5.078 4.470 0.010 0.000 0.275 162 S C 0.253 174.867 174.600 0.023 0.000 1.345 162 S CA -0.234 57.970 58.200 0.006 0.000 1.031 162 S CB 1.671 64.862 63.200 -0.014 0.000 0.892 162 S HN 0.346 nan 8.310 nan 0.000 0.529 163 I N 2.601 123.186 120.570 0.024 0.000 2.428 163 I HA 0.219 4.395 4.170 0.010 0.000 0.279 163 I C -0.473 175.661 176.117 0.029 0.000 1.040 163 I CA -0.866 60.454 61.300 0.033 0.000 1.171 163 I CB 0.672 38.693 38.000 0.036 0.000 1.312 163 I HN 0.381 nan 8.210 nan 0.000 0.470 164 V N 6.700 126.632 119.914 0.030 0.000 2.370 164 V HA 0.113 4.239 4.120 0.010 0.000 0.257 164 V C 1.537 177.652 176.094 0.036 0.000 1.064 164 V CA 0.163 62.480 62.300 0.028 0.000 0.975 164 V CB 0.499 32.337 31.823 0.026 0.000 1.067 164 V HN 0.868 nan 8.190 nan 0.000 0.485 165 T N 1.611 116.184 114.554 0.031 0.000 3.023 165 T HA 0.255 4.611 4.350 0.010 0.000 0.249 165 T C 0.647 175.360 174.700 0.022 0.000 1.050 165 T CA 0.094 62.214 62.100 0.035 0.000 1.088 165 T CB 0.374 69.261 68.868 0.032 0.000 0.946 165 T HN 0.495 nan 8.240 nan 0.000 0.480 166 K N 1.196 121.604 120.400 0.013 0.000 2.295 166 K HA 0.491 4.817 4.320 0.010 0.000 0.239 166 K C -1.233 175.370 176.600 0.004 0.000 0.991 166 K CA -1.039 55.250 56.287 0.002 0.000 0.845 166 K CB 1.144 33.642 32.500 -0.003 0.000 1.197 166 K HN 0.026 nan 8.250 nan 0.000 0.441 167 D N 1.084 121.483 120.400 -0.002 0.000 2.400 167 D HA 0.083 4.729 4.640 0.010 0.000 0.238 167 D C -0.142 176.159 176.300 0.003 0.000 1.157 167 D CA 0.292 54.292 54.000 0.001 0.000 0.889 167 D CB 0.511 41.308 40.800 -0.006 0.000 1.199 167 D HN 0.165 nan 8.370 nan 0.000 0.436 168 I N 2.668 123.242 120.570 0.006 0.000 2.433 168 I HA 0.262 4.438 4.170 0.010 0.000 0.292 168 I C -2.165 173.957 176.117 0.009 0.000 1.001 168 I CA -2.575 58.729 61.300 0.008 0.000 1.119 168 I CB 1.216 39.222 38.000 0.010 0.000 1.289 168 I HN 0.006 nan 8.210 nan 0.000 0.438 169 P HA 0.322 nan 4.420 nan 0.000 0.274 169 P C -2.613 174.696 177.300 0.015 0.000 1.246 169 P CA -1.279 61.827 63.100 0.009 0.000 0.795 169 P CB -0.311 31.394 31.700 0.008 0.000 1.006 170 P HA 0.088 nan 4.420 nan 0.000 0.274 170 P C -0.179 177.136 177.300 0.026 0.000 1.256 170 P CA -0.001 63.112 63.100 0.022 0.000 0.795 170 P CB 0.028 31.740 31.700 0.019 0.000 1.038 171 N N -2.788 115.932 118.700 0.034 0.000 2.708 171 N HA -0.118 4.628 4.740 0.010 0.000 0.249 171 N C -0.046 175.486 175.510 0.037 0.000 1.097 171 N CA 1.084 54.156 53.050 0.037 0.000 0.710 171 N CB -1.930 36.575 38.487 0.030 0.000 1.032 171 N HN 0.361 nan 8.380 nan 0.000 0.551 172 V N -4.932 115.004 119.914 0.036 0.000 3.164 172 V HA 0.846 4.972 4.120 0.010 0.000 0.313 172 V C 0.321 176.436 176.094 0.035 0.000 1.188 172 V CA -0.916 61.402 62.300 0.031 0.000 1.058 172 V CB 2.691 34.526 31.823 0.020 0.000 1.110 172 V HN -0.191 nan 8.190 nan 0.000 0.453 173 V N 1.306 121.236 119.914 0.026 0.000 2.443 173 V HA 0.855 4.981 4.120 0.010 0.000 0.293 173 V C 0.281 176.375 176.094 0.000 0.000 1.021 173 V CA 0.242 62.553 62.300 0.018 0.000 0.848 173 V CB 0.961 32.802 31.823 0.030 0.000 0.998 173 V HN 1.419 nan 8.190 nan 0.000 0.424 174 A N 4.181 126.992 122.820 -0.015 0.000 2.355 174 A HA 1.065 5.392 4.320 0.010 0.000 0.324 174 A C -0.227 177.336 177.584 -0.035 0.000 1.117 174 A CA -0.015 52.012 52.037 -0.018 0.000 0.785 174 A CB 1.902 20.895 19.000 -0.012 0.000 1.254 174 A HN 1.638 nan 8.150 nan 0.000 0.453 175 A N -0.062 122.742 122.820 -0.025 0.000 2.566 175 A HA 0.975 5.301 4.320 0.010 0.000 0.290 175 A C -0.027 177.549 177.584 -0.014 0.000 1.071 175 A CA 0.190 52.209 52.037 -0.029 0.000 0.658 175 A CB 0.570 19.549 19.000 -0.035 0.000 1.285 175 A HN 2.921 nan 8.150 nan 0.000 0.427 176 G N -1.872 106.922 108.800 -0.010 0.000 2.497 176 G HA2 0.485 4.451 3.960 0.010 0.000 0.686 176 G HA3 0.485 4.451 3.960 0.010 0.000 0.686 176 G C -1.246 173.658 174.900 0.006 0.000 1.288 176 G CA -0.170 44.929 45.100 -0.001 0.000 0.899 176 G HN 1.834 nan 8.290 nan 0.000 0.608 177 V N 3.033 122.953 119.914 0.010 0.000 2.385 177 V HA 0.536 4.662 4.120 0.010 0.000 0.277 177 V C -1.357 174.746 176.094 0.015 0.000 1.012 177 V CA -0.765 61.545 62.300 0.016 0.000 0.832 177 V CB 1.033 32.868 31.823 0.021 0.000 1.028 177 V HN 0.894 nan 8.190 nan 0.000 0.436 178 P HA 0.297 nan 4.420 nan 0.000 0.276 178 P C -0.003 177.303 177.300 0.010 0.000 1.244 178 P CA -0.459 62.651 63.100 0.015 0.000 0.801 178 P CB 0.870 32.580 31.700 0.017 0.000 1.006 179 C N 2.316 121.622 119.300 0.010 0.000 2.596 179 C HA 0.179 4.645 4.460 0.010 0.000 0.414 179 C C 0.533 175.524 174.990 0.002 0.000 1.396 179 C CA 0.066 59.086 59.018 0.004 0.000 1.698 179 C CB -1.468 26.273 27.740 0.003 0.000 2.572 179 C HN 0.478 nan 8.230 nan 0.000 0.604 180 R N 3.903 124.403 120.500 -0.001 0.000 2.771 180 R HA 0.503 4.850 4.340 0.010 0.000 0.274 180 R C -1.194 175.105 176.300 -0.002 0.000 0.987 180 R CA -0.893 55.207 56.100 -0.000 0.000 0.908 180 R CB 1.682 31.982 30.300 0.000 0.000 1.213 180 R HN 0.529 nan 8.270 nan 0.000 0.468 181 V N 4.091 124.005 119.914 -0.000 0.000 2.529 181 V HA -0.048 4.079 4.120 0.010 0.000 0.292 181 V C 1.364 177.458 176.094 0.000 0.000 1.028 181 V CA 0.336 62.636 62.300 0.001 0.000 1.074 181 V CB 0.456 32.281 31.823 0.003 0.000 0.958 181 V HN 0.657 nan 8.190 nan 0.000 0.481 182 I N 4.454 125.024 120.570 -0.000 0.000 2.296 182 I HA 0.121 4.297 4.170 0.010 0.000 0.242 182 I C 1.167 177.284 176.117 0.001 0.000 1.087 182 I CA 1.319 62.618 61.300 -0.001 0.000 1.393 182 I CB -0.426 37.573 38.000 -0.001 0.000 1.093 182 I HN 0.842 nan 8.210 nan 0.000 0.421 183 R N 0.011 120.515 120.500 0.006 0.000 2.756 183 R HA 0.475 4.821 4.340 0.010 0.000 0.273 183 R C -0.952 175.356 176.300 0.015 0.000 1.030 183 R CA -0.777 55.328 56.100 0.008 0.000 0.887 183 R CB 1.694 31.998 30.300 0.006 0.000 1.274 183 R HN -0.088 nan 8.270 nan 0.000 0.461 184 E N 0.645 120.855 120.200 0.016 0.000 2.214 184 E HA 0.364 4.720 4.350 0.010 0.000 0.274 184 E C -0.643 175.975 176.600 0.030 0.000 0.977 184 E CA -0.908 55.505 56.400 0.022 0.000 0.827 184 E CB 1.354 31.065 29.700 0.019 0.000 1.130 184 E HN 0.432 nan 8.360 nan 0.000 0.394 185 I N 5.002 125.594 120.570 0.038 0.000 2.389 185 I HA 0.030 4.206 4.170 0.010 0.000 0.295 185 I C 0.207 176.348 176.117 0.041 0.000 1.117 185 I CA -0.189 61.140 61.300 0.048 0.000 1.317 185 I CB -0.531 37.505 38.000 0.059 0.000 1.431 185 I HN 0.519 nan 8.210 nan 0.000 0.521 186 N N 3.655 122.379 118.700 0.041 0.000 2.460 186 N HA 0.127 4.873 4.740 0.010 0.000 0.296 186 N C 0.119 175.655 175.510 0.044 0.000 1.319 186 N CA -0.476 52.598 53.050 0.039 0.000 0.945 186 N CB 0.371 38.880 38.487 0.037 0.000 1.096 186 N HN 0.301 nan 8.380 nan 0.000 0.538 187 D N -2.486 117.946 120.400 0.053 0.000 2.354 187 D HA 0.090 4.736 4.640 0.010 0.000 0.209 187 D C 1.568 177.924 176.300 0.093 0.000 1.015 187 D CA 0.082 54.112 54.000 0.051 0.000 0.867 187 D CB 0.147 40.988 40.800 0.068 0.000 0.933 187 D HN 0.410 nan 8.370 nan 0.000 0.520 188 R N 0.810 121.392 120.500 0.137 0.000 2.120 188 R HA -0.121 4.225 4.340 0.010 0.000 0.234 188 R C 0.615 177.049 176.300 0.224 0.000 1.123 188 R CA 1.154 57.391 56.100 0.229 0.000 0.975 188 R CB 0.075 30.444 30.300 0.115 0.000 0.866 188 R HN 0.084 nan 8.270 nan 0.000 0.446 189 D N 0.432 120.908 120.400 0.125 0.000 2.350 189 D HA -0.109 4.537 4.640 0.010 0.000 0.216 189 D C 1.151 177.495 176.300 0.073 0.000 0.968 189 D CA 0.792 54.867 54.000 0.124 0.000 0.894 189 D CB 0.117 40.975 40.800 0.098 0.000 0.909 189 D HN 0.216 nan 8.370 nan 0.000 0.520 190 K N -0.362 120.006 120.400 -0.054 0.000 2.418 190 K HA -0.013 4.313 4.320 0.010 0.000 0.195 190 K C 0.947 177.333 176.600 -0.357 0.000 1.035 190 K CA 0.501 56.646 56.287 -0.236 0.000 1.003 190 K CB 0.313 32.580 32.500 -0.388 0.000 0.793 190 K HN 0.379 nan 8.250 nan 0.000 0.494 191 H N -2.467 116.690 119.070 0.146 0.000 2.408 191 H HA 0.117 4.679 4.556 0.010 0.000 0.271 191 H C -0.268 175.090 175.328 0.050 0.000 0.957 191 H CA -0.111 55.992 56.048 0.092 0.000 1.170 191 H CB 0.282 30.090 29.762 0.076 0.000 1.458 191 H HN -0.089 nan 8.280 nan 0.000 0.491 192 Y N 1.856 122.255 120.300 0.164 0.000 2.350 192 Y HA 0.049 4.606 4.550 0.011 0.000 0.340 192 Y C 0.124 176.079 175.900 0.093 0.000 1.006 192 Y CA -0.623 57.503 58.100 0.043 0.000 1.166 192 Y CB 0.433 38.903 38.460 0.015 0.000 1.168 192 Y HN 0.316 nan 8.280 nan 0.000 0.502 193 Y N 0.984 121.440 120.300 0.260 0.000 2.498 193 Y HA 0.412 4.968 4.550 0.010 0.000 0.259 193 Y C -0.507 175.585 175.900 0.321 0.000 1.086 193 Y CA -1.030 57.199 58.100 0.216 0.000 1.287 193 Y CB 0.495 39.027 38.460 0.120 0.000 1.146 193 Y HN 0.323 nan 8.280 nan 0.000 0.523 194 F N 0.599 120.533 119.950 -0.027 0.000 2.678 194 F HA 0.445 4.978 4.527 0.010 0.000 0.308 194 F C 0.629 176.502 175.800 0.121 0.000 1.118 194 F CA -1.974 56.077 58.000 0.086 0.000 0.959 194 F CB 1.178 40.243 39.000 0.109 0.000 1.305 194 F HN -0.112 nan 8.300 nan 0.000 0.443 195 K N 0.987 120.763 120.400 -1.039 0.000 2.463 195 K HA -0.296 4.030 4.320 0.010 0.000 0.142 195 K C 0.137 176.682 176.600 -0.092 0.000 0.694 195 K CA 2.828 58.742 56.287 -0.623 0.000 0.875 195 K CB -0.504 31.498 32.500 -0.831 0.000 0.380 195 K HN 0.828 nan 8.250 nan 0.000 1.004 196 D N -0.991 119.469 120.400 0.101 0.000 2.670 196 D HA 0.087 4.734 4.640 0.010 0.000 0.255 196 D C -0.801 175.511 176.300 0.020 0.000 1.286 196 D CA -0.151 53.945 54.000 0.159 0.000 0.830 196 D CB -0.219 40.578 40.800 -0.007 0.000 1.065 196 D HN 0.189 nan 8.370 nan 0.000 0.486 197 Y N 1.109 121.313 120.300 -0.160 0.000 2.335 197 Y HA 0.477 5.033 4.550 0.010 0.000 0.339 197 Y C 1.265 176.732 175.900 -0.721 0.000 0.987 197 Y CA -0.776 57.075 58.100 -0.416 0.000 1.140 197 Y CB 0.958 39.135 38.460 -0.471 0.000 1.173 197 Y HN 0.026 nan 8.280 nan 0.000 0.486 198 K N 0.912 121.040 120.400 -0.453 0.000 2.179 198 K HA 0.606 4.932 4.320 0.010 0.000 0.238 198 K C 0.586 177.208 176.600 0.037 0.000 1.033 198 K CA -0.006 56.039 56.287 -0.403 0.000 0.926 198 K CB 0.011 32.239 32.500 -0.454 0.000 1.151 198 K HN 0.501 nan 8.250 nan 0.000 0.492 199 V N 0.391 120.366 119.914 0.101 0.000 2.685 199 V HA 0.078 4.204 4.120 0.010 0.000 0.244 199 V C 0.403 176.553 176.094 0.094 0.000 1.054 199 V CA 0.850 63.254 62.300 0.174 0.000 1.076 199 V CB -0.269 31.643 31.823 0.149 0.000 0.725 199 V HN 0.821 nan 8.190 nan 0.000 0.467 200 E N 0.611 120.841 120.200 0.050 0.000 2.256 200 E HA 0.676 5.032 4.350 0.010 0.000 0.268 200 E C -0.989 175.607 176.600 -0.006 0.000 0.877 200 E CA -0.100 56.315 56.400 0.026 0.000 0.757 200 E CB 2.544 32.261 29.700 0.028 0.000 1.183 200 E HN 0.375 nan 8.360 nan 0.000 0.418 201 S N 0.000 115.695 115.700 -0.009 0.000 2.498 201 S HA 0.000 4.476 4.470 0.010 0.000 0.327 201 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 201 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517