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 1krr_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 -1.366 118.237 119.600 0.005 0.000 2.773 3 M HA 0.626 5.113 4.480 0.011 0.000 0.270 3 M C -3.082 173.212 176.300 -0.009 0.000 1.238 3 M CA -1.331 53.965 55.300 -0.005 0.000 0.832 3 M CB 1.850 34.443 32.600 -0.013 0.000 1.672 3 M HN 0.029 nan 8.290 nan 0.000 0.480 4 P HA 0.002 nan 4.420 nan 0.000 0.267 4 P C 0.295 177.571 177.300 -0.039 0.000 1.175 4 P CA 0.010 63.096 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 1.750 121.333 119.600 -0.027 0.000 2.117 5 M HA -0.104 4.383 4.480 0.011 0.000 0.262 5 M C 1.820 178.019 176.300 -0.169 0.000 1.065 5 M CA 1.978 57.257 55.300 -0.036 0.000 1.114 5 M CB -1.981 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 0.011 0.000 0.270 6 T C 1.710 176.242 174.700 -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 0.947 121.030 120.200 -0.196 0.000 2.028 7 E HA -0.056 4.301 4.350 0.011 0.000 0.190 7 E C 2.606 179.076 176.600 -0.215 0.000 0.984 7 E CA 0.535 56.830 56.400 -0.175 0.000 0.800 7 E CB -0.092 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 0.890 121.277 120.500 -0.187 0.000 2.119 8 R HA -0.180 4.166 4.340 0.011 0.000 0.246 8 R C 2.411 178.519 176.300 -0.320 0.000 1.146 8 R CA 1.130 57.133 56.100 -0.162 0.000 0.962 8 R CB -0.916 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 0.767 120.985 120.570 -0.587 0.000 2.052 9 I HA -0.312 3.864 4.170 0.011 0.000 0.235 9 I C 2.691 178.330 176.117 -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 0.512 120.570 120.500 -0.738 0.000 2.170 10 R HA -0.160 4.187 4.340 0.011 0.000 0.242 10 R C 1.960 178.133 176.300 -0.210 0.000 1.145 10 R CA 1.437 57.224 56.100 -0.522 0.000 0.984 10 R CB -0.316 29.824 30.300 -0.266 0.000 0.869 10 R HN 0.451 nan 8.270 nan 0.000 0.455 11 A N -0.284 122.423 122.820 -0.189 0.000 2.275 11 A HA 0.247 4.574 4.320 0.011 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 0.156 19.126 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 -0.143 0.000 2.246 12 G HA2 -0.264 3.703 3.960 0.011 0.000 0.273 12 G HA3 -0.264 3.703 3.960 0.011 0.000 0.273 12 G C 0.009 174.884 174.900 -0.042 0.000 1.055 12 G CA 0.806 45.766 45.100 -0.233 0.000 0.851 12 G HN 0.598 nan 8.290 nan 0.000 0.500 13 K N -0.887 119.497 120.400 -0.028 0.000 2.166 13 K HA 0.696 5.023 4.320 0.011 0.000 0.245 13 K C 0.948 177.660 176.600 0.187 0.000 0.967 13 K CA -1.008 55.323 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 3.607 124.948 121.223 0.198 0.000 2.490 14 L HA 0.167 4.513 4.340 0.011 0.000 0.274 14 L C -0.306 176.718 176.870 0.257 0.000 1.201 14 L CA 0.295 55.263 54.840 0.213 0.000 0.869 14 L CB -0.343 41.798 42.059 0.137 0.000 1.123 14 L HN 0.568 nan 8.230 nan 0.000 0.484 15 F N 0.212 120.165 119.950 0.005 0.000 2.686 15 F HA 0.752 5.285 4.527 0.010 0.000 0.311 15 F C -0.513 175.291 175.800 0.007 0.000 1.128 15 F CA -1.034 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 0.367 nan 8.300 nan 0.000 0.457 16 T N -1.342 113.246 114.554 0.056 0.000 2.924 16 T HA 0.580 4.936 4.350 0.011 0.000 0.291 16 T C -1.223 173.587 174.700 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 1.734 122.219 120.400 0.141 0.000 2.943 17 D HA 0.228 4.874 4.640 0.011 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 0.258 41.254 40.800 0.327 0.000 1.081 17 D HN 0.297 nan 8.370 nan 0.000 0.492 18 M N 0.644 120.303 119.600 0.099 0.000 2.589 18 M HA 0.249 4.736 4.480 0.011 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 -2.472 116.873 119.300 0.074 0.000 3.275 19 C HA 0.518 4.985 4.460 0.011 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 1.219 28.987 27.740 0.046 0.000 2.317 19 C HN 0.653 nan 8.230 nan 0.000 0.437 20 E N 0.327 120.550 120.200 0.039 0.000 2.604 20 E HA -0.215 4.141 4.350 0.011 0.000 0.255 20 E C 1.139 177.762 176.600 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 -0.312 108.517 108.800 0.049 0.000 2.162 21 G HA2 -0.383 3.584 3.960 0.011 0.000 0.260 21 G HA3 -0.383 3.584 3.960 0.011 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 0.215 121.514 121.223 0.126 0.000 2.012 22 L HA -0.066 4.280 4.340 0.011 0.000 0.210 22 L C 0.499 177.486 176.870 0.195 0.000 1.073 22 L CA 2.232 57.213 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 31.780 31.700 0.031 0.000 0.788 24 E N -0.258 119.969 120.200 0.045 0.000 2.106 24 E HA -0.141 4.216 4.350 0.011 0.000 0.192 24 E C 1.946 178.579 176.600 0.054 0.000 0.984 24 E CA 1.063 57.485 56.400 0.037 0.000 0.806 24 E CB -0.710 29.013 29.700 0.038 0.000 0.750 24 E HN 0.226 nan 8.360 nan 0.000 0.458 25 K N 0.370 120.833 120.400 0.105 0.000 2.057 25 K HA -0.093 4.233 4.320 0.011 0.000 0.207 25 K C 2.220 178.893 176.600 0.121 0.000 1.049 25 K CA 1.054 57.443 56.287 0.169 0.000 0.931 25 K CB -0.007 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 0.307 120.785 120.500 -0.036 0.000 2.075 26 R HA -0.119 4.227 4.340 0.011 0.000 0.232 26 R C 2.297 178.554 176.300 -0.072 0.000 1.126 26 R CA 0.973 56.926 56.100 -0.245 0.000 0.963 26 R CB -0.235 29.840 30.300 -0.375 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 -0.166 4.180 4.340 0.011 0.000 0.209 27 L C 1.940 178.818 176.870 0.013 0.000 1.083 27 L CA 1.709 56.541 54.840 -0.014 0.000 0.752 27 L CB -0.174 41.877 42.059 -0.014 0.000 0.899 27 L HN 0.042 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 4.321 4.340 0.011 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 0.011 0.000 0.216 29 G HA3 -0.259 3.707 3.960 0.011 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 0.237 0.000 0.788 29 G HN 0.150 nan 8.290 nan 0.000 0.560 30 K N 0.464 120.926 120.400 0.104 0.000 2.360 30 K HA -0.067 4.259 4.320 0.011 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 -0.011 0.000 0.748 30 K HN 0.291 nan 8.250 nan 0.000 0.465 31 T N 1.806 116.401 114.554 0.069 0.000 2.814 31 T HA 0.047 4.404 4.350 0.011 0.000 0.254 31 T C 2.034 176.813 174.700 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 0.011 0.000 0.209 32 L C 2.618 179.575 176.870 0.144 0.000 1.094 32 L CA 1.055 55.964 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 -0.998 118.675 119.600 0.121 0.000 2.067 33 M HA -0.310 4.177 4.480 0.011 0.000 0.260 33 M C 2.465 178.808 176.300 0.070 0.000 1.069 33 M CA 2.023 57.308 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 1.166 121.472 120.300 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 2.420 60.568 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 -0.954 119.370 120.200 0.207 0.000 2.153 35 E HA -0.222 4.135 4.350 0.011 0.000 0.194 35 E C 1.869 178.500 176.600 0.052 0.000 0.988 35 E CA 1.220 57.691 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 1.765 121.675 119.950 -0.068 0.000 2.118 36 F HA -0.078 4.455 4.527 0.011 0.000 0.293 36 F C 1.906 177.614 175.800 -0.154 0.000 1.102 36 F CA 1.083 59.022 58.000 -0.103 0.000 1.247 36 F CB -0.134 38.808 39.000 -0.098 0.000 1.017 36 F HN -0.094 nan 8.300 nan 0.000 0.475 37 N N -0.410 118.232 118.700 -0.096 0.000 2.205 37 N HA -0.185 4.561 4.740 0.011 0.000 0.186 37 N C 1.560 176.813 175.510 -0.429 0.000 1.015 37 N CA 1.419 54.303 53.050 -0.275 0.000 0.862 37 N CB -0.601 37.736 38.487 -0.249 0.000 0.986 37 N HN 0.444 nan 8.380 nan 0.000 0.429 38 H N -0.295 118.543 119.070 -0.387 0.000 2.539 38 H HA 0.176 4.739 4.556 0.011 0.000 0.269 38 H C 0.476 175.655 175.328 -0.248 0.000 0.980 38 H CA -0.024 55.806 56.048 -0.363 0.000 1.152 38 H CB 0.279 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 0.149 115.732 115.700 -0.194 0.000 2.587 39 S HA -0.048 4.428 4.470 0.011 0.000 0.260 39 S C 0.241 174.774 174.600 -0.111 0.000 1.353 39 S CA -0.449 57.662 58.200 -0.149 0.000 0.995 39 S CB 1.287 64.341 63.200 -0.244 0.000 0.912 39 S HN 0.403 nan 8.310 nan 0.000 0.568 40 H N 0.965 119.953 119.070 -0.137 0.000 2.467 40 H HA 0.278 4.840 4.556 0.011 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 -0.178 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 -1.300 114.426 115.700 0.044 0.000 2.496 42 S HA -0.025 4.452 4.470 0.011 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 -0.806 62.555 63.200 0.268 0.000 0.774 42 S HN 0.195 nan 8.310 nan 0.000 0.524 43 E N 1.890 122.132 120.200 0.071 0.000 2.110 43 E HA 0.226 4.583 4.350 0.011 0.000 0.300 43 E C 0.619 177.201 176.600 -0.030 0.000 1.278 43 E CA -0.305 56.107 56.400 0.020 0.000 1.365 43 E CB 0.440 30.150 29.700 0.017 0.000 1.283 43 E HN 0.290 nan 8.360 nan 0.000 0.490 44 V N 1.245 121.149 119.914 -0.017 0.000 2.358 44 V HA -0.266 3.860 4.120 0.011 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 0.011 0.000 0.193 45 E C 2.244 178.850 176.600 0.011 0.000 0.985 45 E CA 1.109 57.515 56.400 0.011 0.000 0.814 45 E CB -0.158 29.553 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 0.011 0.000 0.204 46 K C 2.089 178.713 176.600 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 0.636 121.142 120.500 0.010 0.000 2.120 47 R HA -0.098 4.249 4.340 0.011 0.000 0.234 47 R C 2.114 178.502 176.300 0.146 0.000 1.123 47 R CA 1.659 57.813 56.100 0.090 0.000 0.975 47 R CB 0.005 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 -0.341 119.881 120.200 0.035 0.000 2.072 48 E HA -0.101 4.255 4.350 0.011 0.000 0.190 48 E C 1.936 178.553 176.600 0.029 0.000 0.982 48 E CA 1.368 57.782 56.400 0.024 0.000 0.803 48 E CB 0.184 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 1.190 116.908 115.700 0.031 0.000 2.368 49 S HA -0.154 4.322 4.470 0.011 0.000 0.225 49 S C 2.045 176.647 174.600 0.004 0.000 1.030 49 S CA 0.844 59.055 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 0.177 nan 8.310 nan 0.000 0.459 50 L N 0.930 122.171 121.223 0.030 0.000 2.083 50 L HA -0.085 4.262 4.340 0.011 0.000 0.209 50 L C 2.297 179.069 176.870 -0.164 0.000 1.083 50 L CA 1.069 55.904 54.840 -0.009 0.000 0.752 50 L CB -0.581 41.566 42.059 0.147 0.000 0.899 50 L HN 0.292 nan 8.230 nan 0.000 0.433 51 I N -0.183 120.294 120.570 -0.156 0.000 2.127 51 I HA -0.321 3.855 4.170 0.011 0.000 0.241 51 I C 2.425 178.479 176.117 -0.104 0.000 1.075 51 I CA 1.444 62.621 61.300 -0.205 0.000 1.334 51 I CB -0.213 37.755 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 -0.155 4.172 4.320 0.011 0.000 0.204 52 K C 1.951 178.516 176.600 -0.059 0.000 1.048 52 K CA 1.102 57.381 56.287 -0.014 0.000 0.940 52 K CB -0.022 32.480 32.500 0.003 0.000 0.729 52 K HN 0.352 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 0.011 0.000 0.191 53 E C 1.858 178.338 176.600 -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 0.154 119.533 119.600 -0.370 0.000 2.099 54 M HA -0.055 4.431 4.480 0.011 0.000 0.262 54 M C 0.218 176.056 176.300 -0.771 0.000 1.067 54 M CA 1.230 56.149 55.300 -0.635 0.000 1.124 54 M CB 0.005 32.003 32.600 -1.003 0.000 1.353 54 M HN -0.093 nan 8.290 nan 0.000 0.410 55 F N -1.178 118.593 119.950 -0.298 0.000 2.408 55 F HA 0.442 4.975 4.527 0.011 0.000 0.325 55 F C 1.214 176.850 175.800 -0.274 0.000 1.082 55 F CA -0.827 56.970 58.000 -0.337 0.000 1.032 55 F CB 0.226 39.034 39.000 -0.320 0.000 1.259 55 F HN -0.077 nan 8.300 nan 0.000 0.503 56 A N 0.516 123.251 122.820 -0.142 0.000 1.858 56 A HA 0.055 4.381 4.320 0.011 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 17.980 19.000 -0.609 0.000 0.827 56 A HN 0.659 nan 8.150 nan 0.000 0.443 57 T N -0.941 113.534 114.554 -0.133 0.000 2.916 57 T HA 0.567 4.923 4.350 0.011 0.000 0.298 57 T C -1.322 173.363 174.700 -0.025 0.000 1.031 57 T CA -0.343 61.754 62.100 -0.005 0.000 0.993 57 T CB 1.963 70.901 68.868 0.116 0.000 1.045 57 T HN 0.221 nan 8.240 nan 0.000 0.454 58 V N 1.930 121.849 119.914 0.008 0.000 2.567 58 V HA 0.680 4.806 4.120 0.011 0.000 0.298 58 V C 0.770 176.882 176.094 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 33.523 31.823 0.073 0.000 1.009 58 V HN 1.060 nan 8.190 nan 0.000 0.429 59 G N 2.544 111.359 108.800 0.026 0.000 2.631 59 G HA2 0.347 4.313 3.960 0.011 0.000 0.271 59 G HA3 0.347 4.313 3.960 0.011 0.000 0.271 59 G C -0.112 174.830 174.900 0.069 0.000 1.302 59 G CA -0.300 44.826 45.100 0.042 0.000 1.002 59 G HN 0.627 nan 8.290 nan 0.000 0.519 60 E N -0.342 119.899 120.200 0.068 0.000 2.392 60 E HA 0.037 4.394 4.350 0.011 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 0.862 30.600 29.700 0.063 0.000 0.989 60 E HN 0.540 nan 8.360 nan 0.000 0.432 61 N N -0.679 118.099 118.700 0.130 0.000 2.925 61 N HA -0.192 4.555 4.740 0.011 0.000 0.244 61 N C -0.961 174.688 175.510 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 0.018 122.975 122.820 0.227 0.000 2.511 62 A HA 0.357 4.684 4.320 0.011 0.000 0.242 62 A C -0.105 177.663 177.584 0.307 0.000 1.069 62 A CA 0.437 52.642 52.037 0.280 0.000 0.763 62 A CB 0.132 19.281 19.000 0.247 0.000 1.001 62 A HN 0.404 nan 8.150 nan 0.000 0.498 63 W N 3.219 124.544 121.300 0.043 0.000 2.968 63 W HA 0.514 5.180 4.660 0.010 0.000 0.337 63 W C -2.241 174.132 176.519 -0.242 0.000 1.060 63 W CA -0.455 56.872 57.345 -0.031 0.000 1.240 63 W CB 1.968 31.449 29.460 0.036 0.000 1.370 63 W HN 0.473 nan 8.180 nan 0.000 0.459 64 V N 5.372 125.160 119.914 -0.211 0.000 2.443 64 V HA 0.200 4.327 4.120 0.011 0.000 0.293 64 V C 0.107 176.154 176.094 -0.077 0.000 1.021 64 V CA -0.818 61.403 62.300 -0.130 0.000 0.848 64 V CB 1.654 33.490 31.823 0.021 0.000 0.998 64 V HN 0.354 nan 8.190 nan 0.000 0.424 65 E N 5.766 125.893 120.200 -0.123 0.000 2.257 65 E HA 0.284 4.641 4.350 0.011 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 1.672 31.179 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 0.038 31.541 31.700 -0.328 0.000 0.923 67 P HA 0.230 nan 4.420 nan 0.000 0.284 67 P C -1.131 176.062 177.300 -0.178 0.000 1.258 67 P CA -0.249 62.767 63.100 -0.140 0.000 0.824 67 P CB 1.035 32.594 31.700 -0.235 0.000 1.038 68 V N 3.158 122.875 119.914 -0.328 0.000 2.735 68 V HA 0.530 4.657 4.120 0.011 0.000 0.310 68 V C -1.498 174.244 176.094 -0.587 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 6.595 126.925 120.300 0.049 0.000 2.446 69 Y HA 0.832 5.389 4.550 0.011 0.000 0.345 69 Y C -0.206 175.726 175.900 0.053 0.000 0.984 69 Y CA -0.849 57.195 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 -2.673 117.417 119.950 0.232 0.000 2.741 70 F HA 0.632 5.165 4.527 0.010 0.000 0.313 70 F C 0.012 175.890 175.800 0.131 0.000 1.153 70 F CA -1.260 56.851 58.000 0.186 0.000 0.931 70 F CB 0.841 39.961 39.000 0.199 0.000 1.335 70 F HN 0.217 nan 8.300 nan 0.000 0.460 71 S N -0.604 115.360 115.700 0.441 0.000 2.387 71 S HA 0.070 4.546 4.470 0.011 0.000 0.221 71 S C 0.939 175.598 174.600 0.098 0.000 1.041 71 S CA 1.103 59.426 58.200 0.204 0.000 0.959 71 S CB -0.177 63.155 63.200 0.220 0.000 0.843 71 S HN 0.747 nan 8.310 nan 0.000 0.488 72 Y N 0.014 120.498 120.300 0.306 0.000 2.664 72 Y HA 0.402 4.959 4.550 0.010 0.000 0.278 72 Y C 2.196 178.122 175.900 0.043 0.000 1.130 72 Y CA 0.214 58.423 58.100 0.182 0.000 1.260 72 Y CB -0.193 38.320 38.460 0.089 0.000 1.369 72 Y HN 0.351 nan 8.280 nan 0.000 0.499 73 G N 0.092 108.860 108.800 -0.053 0.000 2.498 73 G HA2 -0.407 3.559 3.960 0.011 0.000 0.229 73 G HA3 -0.407 3.559 3.960 0.011 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 0.647 116.270 115.700 -0.129 0.000 2.547 74 S HA 0.074 4.550 4.470 0.011 0.000 0.235 74 S C 1.442 175.957 174.600 -0.142 0.000 0.980 74 S CA 1.354 59.486 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 1.050 119.691 118.700 -0.098 0.000 2.314 75 N HA 0.359 5.105 4.740 0.011 0.000 0.200 75 N C -0.518 174.897 175.510 -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 38.611 38.487 -0.027 0.000 0.989 75 N HN 0.528 nan 8.380 nan 0.000 0.478 76 I N 0.769 121.180 120.570 -0.266 0.000 2.378 76 I HA 0.195 4.371 4.170 0.011 0.000 0.291 76 I C -0.207 175.586 176.117 -0.540 0.000 0.992 76 I CA -0.591 60.524 61.300 -0.309 0.000 1.154 76 I CB 1.233 39.065 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 0.587 5.150 4.556 0.010 0.000 0.342 77 H C -0.800 174.353 175.328 -0.291 0.000 1.048 77 H CA -0.509 55.420 56.048 -0.199 0.000 1.204 77 H CB 2.364 32.038 29.762 -0.148 0.000 1.493 77 H HN 0.391 nan 8.280 nan 0.000 0.511 78 I N 1.471 121.905 120.570 -0.228 0.000 2.509 78 I HA 0.273 4.449 4.170 0.011 0.000 0.293 78 I C 1.174 177.190 176.117 -0.168 0.000 1.020 78 I CA -0.608 60.484 61.300 -0.346 0.000 1.088 78 I CB 2.259 39.904 38.000 -0.592 0.000 1.267 78 I HN 0.649 nan 8.210 nan 0.000 0.430 79 G N 4.899 113.614 108.800 -0.142 0.000 3.078 79 G HA2 0.243 4.209 3.960 0.011 0.000 0.163 79 G HA3 0.243 4.209 3.960 0.011 0.000 0.163 79 G C 0.024 174.931 174.900 0.011 0.000 1.894 79 G CA -0.014 45.060 45.100 -0.043 0.000 0.951 79 G HN 0.519 nan 8.290 nan 0.000 0.446 80 R N -0.350 120.181 120.500 0.050 0.000 2.686 80 R HA 0.288 4.635 4.340 0.011 0.000 0.286 80 R C -0.489 175.888 176.300 0.128 0.000 0.969 80 R CA -0.616 55.534 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 1.830 120.620 118.700 0.149 0.000 2.754 81 N HA -0.261 4.486 4.740 0.011 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 -1.065 37.476 38.487 0.090 0.000 1.016 81 N HN 0.350 nan 8.380 nan 0.000 0.552 82 F N 1.286 121.294 119.950 0.097 0.000 2.459 82 F HA 0.432 4.965 4.527 0.011 0.000 0.346 82 F C 0.063 175.983 175.800 0.201 0.000 1.128 82 F CA -0.538 57.523 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 4.290 124.165 120.300 -0.709 0.000 2.330 83 Y HA 0.622 5.179 4.550 0.011 0.000 0.324 83 Y C -1.617 173.833 175.900 -0.749 0.000 1.093 83 Y CA -0.849 56.918 58.100 -0.555 0.000 1.103 83 Y CB 0.977 39.286 38.460 -0.252 0.000 1.183 83 Y HN 0.856 nan 8.280 nan 0.000 0.433 84 A N 5.518 127.602 122.820 -1.228 0.000 2.356 84 A HA 0.567 4.893 4.320 0.011 0.000 0.310 84 A C -1.113 176.061 177.584 -0.682 0.000 1.075 84 A CA -0.819 50.782 52.037 -0.727 0.000 0.746 84 A CB 1.048 19.776 19.000 -0.454 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 -0.364 0.000 2.405 85 N HA 0.581 5.327 4.740 0.011 0.000 0.269 85 N C -0.165 175.236 175.510 -0.182 0.000 1.249 85 N CA -0.730 52.105 53.050 -0.357 0.000 0.974 85 N CB 0.018 38.429 38.487 -0.127 0.000 1.204 85 N HN 0.426 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 -0.105 4.428 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 0.133 58.176 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 0.106 119.005 118.700 0.333 0.000 2.725 87 N HA -0.232 4.515 4.740 0.011 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 0.593 121.954 121.223 0.230 0.000 2.360 88 L HA 0.309 4.656 4.340 0.011 0.000 0.276 88 L C 0.167 177.201 176.870 0.274 0.000 1.121 88 L CA 0.460 55.432 54.840 0.219 0.000 0.845 88 L CB 1.038 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 6.940 121.644 114.554 0.249 0.000 2.792 89 T HA 0.660 5.017 4.350 0.011 0.000 0.280 89 T C -0.471 174.367 174.700 0.229 0.000 0.990 89 T CA -0.048 62.214 62.100 0.270 0.000 0.960 89 T CB 0.731 69.718 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 0.011 0.000 0.284 90 I C -0.248 176.024 176.117 0.258 0.000 1.038 90 I CA -0.892 60.551 61.300 0.238 0.000 1.083 90 I CB 1.916 40.054 38.000 0.231 0.000 1.223 90 I HN 0.289 nan 8.210 nan 0.000 0.443 91 V N 5.485 125.517 119.914 0.196 0.000 2.276 91 V HA 0.068 4.194 4.120 0.011 0.000 0.249 91 V C 0.119 176.339 176.094 0.210 0.000 1.160 91 V CA -0.371 62.049 62.300 0.199 0.000 1.042 91 V CB -0.256 31.650 31.823 0.139 0.000 1.224 91 V HN 0.748 nan 8.190 nan 0.000 0.496 92 D N 1.545 122.100 120.400 0.259 0.000 3.057 92 D HA 0.032 4.679 4.640 0.011 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 41.353 40.800 0.166 0.000 1.086 92 D HN 0.332 nan 8.370 nan 0.000 0.487 93 D N -0.233 120.334 120.400 0.278 0.000 2.263 93 D HA -0.135 4.512 4.640 0.011 0.000 0.208 93 D C 0.013 176.371 176.300 0.097 0.000 0.971 93 D CA 1.024 55.181 54.000 0.262 0.000 0.867 93 D CB 0.209 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 -0.056 120.224 120.300 -0.033 0.000 2.805 94 Y HA 0.194 4.750 4.550 0.010 0.000 0.323 94 Y C -0.286 175.600 175.900 -0.024 0.000 1.279 94 Y CA -1.502 56.547 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 0.011 0.000 0.312 95 T C -0.791 173.798 174.700 -0.186 0.000 1.066 95 T CA 0.164 62.038 62.100 -0.376 0.000 1.138 95 T CB -0.071 68.451 68.868 -0.577 0.000 1.014 95 T HN 0.346 nan 8.240 nan 0.000 0.544 96 V N 3.375 123.246 119.914 -0.070 0.000 2.567 96 V HA 0.370 4.496 4.120 0.011 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 2.206 34.003 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 0.011 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 1.149 69.962 68.868 -0.093 0.000 0.939 97 T HN 0.401 nan 8.240 nan 0.000 0.439 98 I N 2.382 122.855 120.570 -0.160 0.000 2.406 98 I HA 0.498 4.674 4.170 0.011 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 4.611 113.372 108.800 -0.065 0.000 2.468 99 G HA2 0.133 4.100 3.960 0.011 0.000 0.264 99 G HA3 0.133 4.100 3.960 0.011 0.000 0.264 99 G C -0.364 174.535 174.900 -0.001 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 0.172 120.588 120.400 0.027 0.000 2.253 100 D HA 0.183 4.830 4.640 0.011 0.000 0.249 100 D C 0.262 176.613 176.300 0.084 0.000 1.049 100 D CA -0.298 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 0.011 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 1.426 121.476 119.914 0.226 0.000 2.465 102 V HA 0.338 4.465 4.120 0.011 0.000 0.279 102 V C 0.722 176.996 176.094 0.300 0.000 1.045 102 V CA -0.267 62.203 62.300 0.282 0.000 0.938 102 V CB 1.691 33.716 31.823 0.338 0.000 0.986 102 V HN 0.118 nan 8.190 nan 0.000 0.467 103 L N 6.566 127.944 121.223 0.259 0.000 2.305 103 L HA 0.600 4.947 4.340 0.011 0.000 0.284 103 L C -0.553 176.525 176.870 0.347 0.000 1.013 103 L CA -0.189 54.788 54.840 0.229 0.000 0.819 103 L CB 1.561 43.666 42.059 0.077 0.000 1.227 103 L HN 0.458 nan 8.230 nan 0.000 0.417 104 I N 2.752 123.469 120.570 0.244 0.000 2.406 104 I HA 0.514 4.690 4.170 0.011 0.000 0.290 104 I C 0.493 176.754 176.117 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 0.579 4.906 4.320 0.011 0.000 0.260 105 A C -2.385 175.326 177.584 0.212 0.000 1.112 105 A CA -1.079 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 -0.846 176.615 177.300 0.267 0.000 1.228 106 P CA -0.097 63.164 63.100 0.268 0.000 0.786 106 P CB 0.324 32.258 31.700 0.390 0.000 0.927 107 N N -1.384 117.451 118.700 0.225 0.000 2.783 107 N HA -0.093 4.654 4.740 0.011 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 -2.077 36.431 38.487 0.035 0.000 0.991 107 N HN 0.191 nan 8.380 nan 0.000 0.552 108 V N 0.565 120.561 119.914 0.137 0.000 2.539 108 V HA 0.477 4.604 4.120 0.011 0.000 0.292 108 V C 0.838 177.000 176.094 0.114 0.000 1.045 108 V CA -0.032 62.342 62.300 0.123 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 6.072 120.682 114.554 0.093 0.000 2.809 109 T HA 0.600 4.957 4.350 0.011 0.000 0.284 109 T C -0.612 174.145 174.700 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 2.844 124.133 121.223 0.110 0.000 2.319 110 L HA 0.679 5.025 4.340 0.011 0.000 0.281 110 L C 0.109 177.044 176.870 0.107 0.000 1.005 110 L CA -0.719 54.181 54.840 0.101 0.000 0.828 110 L CB 1.728 43.844 42.059 0.095 0.000 1.227 110 L HN 0.558 nan 8.230 nan 0.000 0.415 111 S N 1.956 117.716 115.700 0.100 0.000 2.756 111 S HA 0.294 4.770 4.470 0.011 0.000 0.303 111 S C 0.538 175.209 174.600 0.119 0.000 1.135 111 S CA -0.734 57.527 58.200 0.102 0.000 1.066 111 S CB 1.637 64.884 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 0.288 4.414 4.120 0.011 0.000 0.267 112 V C 0.656 176.859 176.094 0.182 0.000 1.186 112 V CA 0.689 63.094 62.300 0.175 0.000 1.154 112 V CB -0.830 31.097 31.823 0.174 0.000 0.802 112 V HN 0.721 nan 8.190 nan 0.000 0.474 113 T N 1.067 115.675 114.554 0.089 0.000 2.902 113 T HA 0.774 5.130 4.350 0.011 0.000 0.283 113 T C 0.146 174.708 174.700 -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 70.266 68.868 -0.103 0.000 0.999 113 T HN 0.735 nan 8.240 nan 0.000 0.474 114 G N 0.743 109.140 108.800 -0.671 0.000 2.684 114 G HA2 0.590 4.556 3.960 0.011 0.000 0.290 114 G HA3 0.590 4.556 3.960 0.011 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 0.003 118.845 119.070 -0.381 0.000 2.572 115 H HA 0.404 4.965 4.556 0.009 0.000 0.359 115 H C -2.239 173.151 175.328 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 1.295 178.734 177.300 0.232 0.000 1.185 116 P CA 0.209 63.496 63.100 0.312 0.000 0.763 116 P CB 0.742 32.585 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 3.901 4.120 0.011 0.000 0.249 117 V C 1.265 177.444 176.094 0.142 0.000 1.059 117 V CA 1.589 63.983 62.300 0.156 0.000 1.051 117 V CB -1.300 30.600 31.823 0.127 0.000 0.658 117 V HN 0.658 nan 8.190 nan 0.000 0.455 118 H N -0.646 118.481 119.070 0.094 0.000 2.955 118 H HA 0.077 4.635 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 0.146 0.000 2.390 119 H HA -0.169 4.392 4.556 0.010 0.000 0.298 119 H C 1.242 176.667 175.328 0.162 0.000 1.106 119 H CA 1.741 57.860 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 0.777 120.770 120.200 -0.344 0.000 2.204 120 E HA -0.112 4.244 4.350 0.011 0.000 0.195 120 E C 1.750 178.284 176.600 -0.109 0.000 0.990 120 E CA 1.022 57.247 56.400 -0.291 0.000 0.821 120 E CB -0.027 29.431 29.700 -0.404 0.000 0.750 120 E HN 0.601 nan 8.360 nan 0.000 0.477 121 L N 0.658 121.861 121.223 -0.032 0.000 2.591 121 L HA 0.047 4.393 4.340 0.011 0.000 0.228 121 L C 1.649 178.545 176.870 0.043 0.000 1.133 121 L CA 0.316 55.162 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 -2.277 118.247 120.500 0.040 0.000 2.549 122 R HA 0.187 4.533 4.340 0.011 0.000 0.399 122 R C 1.100 177.402 176.300 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 30.171 30.300 0.023 0.000 1.535 122 R HN -0.011 nan 8.270 nan 0.000 0.551 123 K N 1.303 121.712 120.400 0.014 0.000 2.163 123 K HA -0.162 4.165 4.320 0.011 0.000 0.210 123 K C 0.551 177.148 176.600 -0.005 0.000 1.048 123 K CA 1.742 58.039 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 0.011 0.000 0.270 124 N C -0.349 175.139 175.510 -0.036 0.000 1.195 124 N CA 0.372 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 1.783 110.547 108.800 -0.060 0.000 2.334 125 G HA2 -0.289 3.678 3.960 0.011 0.000 0.279 125 G HA3 -0.289 3.678 3.960 0.011 0.000 0.279 125 G C -0.282 174.597 174.900 -0.034 0.000 0.918 125 G CA 0.349 45.388 45.100 -0.102 0.000 1.314 125 G HN 0.469 nan 8.290 nan 0.000 0.463 126 E N 0.859 121.051 120.200 -0.012 0.000 2.266 126 E HA 0.693 5.049 4.350 0.011 0.000 0.277 126 E C 1.054 177.622 176.600 -0.054 0.000 1.018 126 E CA -0.437 55.924 56.400 -0.065 0.000 0.840 126 E CB 1.102 30.785 29.700 -0.029 0.000 1.082 126 E HN 0.615 nan 8.360 nan 0.000 0.395 127 M N 0.632 119.993 119.600 -0.400 0.000 2.704 127 M HA 0.556 5.043 4.480 0.011 0.000 0.284 127 M C -1.539 174.454 176.300 -0.512 0.000 1.275 127 M CA -1.077 53.874 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 -1.776 118.431 120.300 -0.155 0.000 2.576 128 Y HA 0.883 5.441 4.550 0.013 0.000 0.346 128 Y C -1.185 174.734 175.900 0.031 0.000 1.018 128 Y CA -1.322 56.799 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 1.687 117.440 115.700 0.090 0.000 2.619 129 S HA 0.708 5.184 4.470 0.011 0.000 0.280 129 S C -1.908 172.558 174.600 -0.222 0.000 1.150 129 S CA -0.577 57.654 58.200 0.051 0.000 0.978 129 S CB 0.468 63.767 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 0.473 5.007 4.527 0.011 0.000 0.323 130 F C -2.320 173.578 175.800 0.164 0.000 1.129 130 F CA -2.106 56.042 58.000 0.247 0.000 0.920 130 F CB 1.415 40.515 39.000 0.166 0.000 1.160 130 F HN 0.291 nan 8.300 nan 0.000 0.440 131 P HA 0.022 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 0.511 63.613 63.100 0.004 0.000 0.771 131 P CB 0.682 32.295 31.700 -0.145 0.000 0.822 132 I N 1.157 121.734 120.570 0.010 0.000 2.498 132 I HA 0.263 4.440 4.170 0.011 0.000 0.290 132 I C -0.264 175.845 176.117 -0.014 0.000 1.032 132 I CA -0.174 61.139 61.300 0.023 0.000 1.073 132 I CB 2.009 40.032 38.000 0.040 0.000 1.251 132 I HN 0.136 nan 8.210 nan 0.000 0.426 133 T N 6.741 121.289 114.554 -0.009 0.000 2.809 133 T HA 0.539 4.896 4.350 0.011 0.000 0.284 133 T C -0.413 174.281 174.700 -0.010 0.000 0.992 133 T CA -0.380 61.706 62.100 -0.024 0.000 0.957 133 T CB 1.031 69.883 68.868 -0.027 0.000 0.942 133 T HN 0.135 nan 8.240 nan 0.000 0.439 134 I N 3.233 123.794 120.570 -0.016 0.000 2.355 134 I HA 0.393 4.569 4.170 0.011 0.000 0.288 134 I C 1.230 177.350 176.117 0.005 0.000 0.999 134 I CA -0.613 60.690 61.300 0.005 0.000 1.163 134 I CB 0.702 38.710 38.000 0.013 0.000 1.316 134 I HN 0.714 nan 8.210 nan 0.000 0.454 135 G N 6.379 115.190 108.800 0.018 0.000 2.590 135 G HA2 0.052 4.018 3.960 0.011 0.000 0.276 135 G HA3 0.052 4.018 3.960 0.011 0.000 0.276 135 G C 0.264 175.184 174.900 0.033 0.000 1.337 135 G CA -0.442 44.669 45.100 0.019 0.000 1.030 135 G HN 0.635 nan 8.290 nan 0.000 0.534 136 N N 0.891 119.611 118.700 0.033 0.000 2.513 136 N HA 0.115 4.862 4.740 0.011 0.000 0.274 136 N C 0.182 175.730 175.510 0.063 0.000 1.189 136 N CA -0.280 52.797 53.050 0.045 0.000 0.975 136 N CB 0.602 39.108 38.487 0.032 0.000 1.157 136 N HN 0.560 nan 8.380 nan 0.000 0.465 137 N N -1.630 117.118 118.700 0.079 0.000 2.725 137 N HA -0.160 4.587 4.740 0.011 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 -1.551 36.973 38.487 0.062 0.000 1.043 137 N HN 0.205 nan 8.380 nan 0.000 0.553 138 V N 0.060 120.062 119.914 0.146 0.000 2.644 138 V HA 0.488 4.615 4.120 0.011 0.000 0.295 138 V C 0.173 176.436 176.094 0.281 0.000 1.053 138 V CA -0.512 61.894 62.300 0.176 0.000 0.987 138 V CB 1.763 33.665 31.823 0.132 0.000 1.006 138 V HN 0.371 nan 8.190 nan 0.000 0.472 139 W N 5.957 127.296 121.300 0.066 0.000 2.647 139 W HA 0.700 5.367 4.660 0.012 0.000 0.328 139 W C -1.361 175.202 176.519 0.074 0.000 1.018 139 W CA -1.654 55.732 57.345 0.069 0.000 1.245 139 W CB 0.976 30.468 29.460 0.052 0.000 1.356 139 W HN 0.370 nan 8.180 nan 0.000 0.443 140 I N 6.482 127.081 120.570 0.049 0.000 2.339 140 I HA 0.516 4.692 4.170 0.011 0.000 0.290 140 I C 1.210 177.167 176.117 -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 3.749 112.288 108.800 -0.435 0.000 2.653 141 G HA2 0.265 4.231 3.960 0.011 0.000 0.265 141 G HA3 0.265 4.231 3.960 0.011 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 4.654 4.470 0.011 0.000 0.279 142 S C 0.418 175.142 174.600 0.208 0.000 1.341 142 S CA 0.004 58.300 58.200 0.159 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 4.424 4.556 0.010 0.000 0.295 143 H C -0.457 174.891 175.328 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 27.963 29.762 0.041 0.000 1.354 143 H HN 0.200 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 0.301 4.428 4.120 0.011 0.000 0.295 144 V C 0.641 176.778 176.094 0.072 0.000 1.057 144 V CA -0.390 61.955 62.300 0.075 0.000 1.012 144 V CB 2.137 33.982 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 0.011 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 1.781 33.637 31.823 0.054 0.000 0.995 145 V HN 0.658 nan 8.190 nan 0.000 0.424 146 I N 5.134 125.743 120.570 0.064 0.000 2.354 146 I HA 0.375 4.551 4.170 0.011 0.000 0.286 146 I C 0.453 176.615 176.117 0.076 0.000 1.007 146 I CA -0.068 61.270 61.300 0.063 0.000 1.167 146 I CB 1.174 39.211 38.000 0.061 0.000 1.320 146 I HN 0.620 nan 8.210 nan 0.000 0.458 147 N N 6.933 125.680 118.700 0.079 0.000 2.347 147 N HA 0.290 5.037 4.740 0.011 0.000 0.253 147 N C -2.480 173.108 175.510 0.130 0.000 1.274 147 N CA -1.304 51.808 53.050 0.103 0.000 0.941 147 N CB 0.478 39.026 38.487 0.101 0.000 1.200 147 N HN 0.247 nan 8.380 nan 0.000 0.514 148 P HA 0.003 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 0.652 63.911 63.100 0.266 0.000 0.766 148 P CB 0.284 32.253 31.700 0.449 0.000 0.820 149 G N 1.062 110.008 108.800 0.244 0.000 2.283 149 G HA2 -0.210 3.756 3.960 0.011 0.000 0.280 149 G HA3 -0.210 3.756 3.960 0.011 0.000 0.280 149 G C 0.060 174.994 174.900 0.056 0.000 1.029 149 G CA -0.129 45.063 45.100 0.153 0.000 0.840 149 G HN 0.506 nan 8.290 nan 0.000 0.505 150 V N 0.154 120.105 119.914 0.063 0.000 2.539 150 V HA 0.694 4.821 4.120 0.011 0.000 0.292 150 V C 0.614 176.723 176.094 0.025 0.000 1.045 150 V CA -0.006 62.315 62.300 0.035 0.000 0.945 150 V CB 1.983 33.832 31.823 0.042 0.000 0.993 150 V HN 0.315 nan 8.190 nan 0.000 0.464 151 T N 5.827 120.389 114.554 0.013 0.000 2.786 151 T HA 0.534 4.890 4.350 0.011 0.000 0.283 151 T C -0.540 174.167 174.700 0.011 0.000 0.992 151 T CA -0.295 61.809 62.100 0.008 0.000 0.954 151 T CB 0.824 69.692 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 0.011 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 0.549 38.567 38.000 0.030 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 0.011 0.000 0.246 153 G HA3 0.106 4.072 3.960 0.011 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 0.415 120.831 120.400 0.027 0.000 2.443 154 D HA 0.072 4.719 4.640 0.011 0.000 0.239 154 D C 0.973 177.300 176.300 0.045 0.000 1.136 154 D CA 0.383 54.404 54.000 0.035 0.000 0.879 154 D CB 0.471 41.286 40.800 0.026 0.000 1.195 154 D HN 0.416 nan 8.370 nan 0.000 0.443 155 N N -0.391 118.344 118.700 0.059 0.000 2.857 155 N HA -0.210 4.537 4.740 0.011 0.000 0.242 155 N C -0.270 175.292 175.510 0.087 0.000 0.983 155 N CA 0.765 53.858 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 -0.141 115.606 115.700 0.079 0.000 2.614 156 S HA 0.559 5.035 4.470 0.011 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 2.040 65.268 63.200 0.048 0.000 0.935 156 S HN 0.092 nan 8.310 nan 0.000 0.551 157 V N 3.147 123.102 119.914 0.068 0.000 2.588 157 V HA 0.461 4.587 4.120 0.011 0.000 0.304 157 V C -0.899 175.144 176.094 -0.084 0.000 1.042 157 V CA -0.701 61.612 62.300 0.021 0.000 0.877 157 V CB 1.788 33.663 31.823 0.087 0.000 0.996 157 V HN 0.640 nan 8.190 nan 0.000 0.425 158 I N 3.854 124.315 120.570 -0.181 0.000 2.355 158 I HA 0.438 4.614 4.170 0.011 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 4.370 113.046 108.800 -0.206 0.000 2.664 159 G HA2 0.356 4.323 3.960 0.011 0.000 0.242 159 G HA3 0.356 4.323 3.960 0.011 0.000 0.242 159 G C 0.291 175.090 174.900 -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 4.841 4.320 0.011 0.000 0.239 160 A C 1.732 179.295 177.584 -0.034 0.000 1.061 160 A CA 1.235 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 0.011 0.000 0.264 161 G HA3 -0.248 3.719 3.960 0.011 0.000 0.264 161 G C 0.547 175.466 174.900 0.033 0.000 0.975 161 G CA 0.624 45.751 45.100 0.046 0.000 0.642 161 G HN 1.742 nan 8.290 nan 0.000 0.536 162 S N 0.649 116.353 115.700 0.007 0.000 2.579 162 S HA 0.602 5.079 4.470 0.011 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 64.863 63.200 -0.014 0.000 0.892 162 S HN 0.346 nan 8.310 nan 0.000 0.529 163 I N 2.602 123.186 120.570 0.024 0.000 2.428 163 I HA 0.219 4.396 4.170 0.011 0.000 0.279 163 I C -0.473 175.661 176.117 0.029 0.000 1.040 163 I CA -0.865 60.455 61.300 0.033 0.000 1.171 163 I CB 0.671 38.692 38.000 0.036 0.000 1.312 163 I HN 0.381 nan 8.210 nan 0.000 0.470 164 V N 6.701 126.633 119.914 0.030 0.000 2.370 164 V HA 0.113 4.239 4.120 0.011 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 0.498 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 1.610 116.182 114.554 0.031 0.000 3.023 165 T HA 0.255 4.611 4.350 0.011 0.000 0.249 165 T C 0.647 175.360 174.700 0.022 0.000 1.050 165 T CA 0.094 62.215 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 0.494 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 0.011 0.000 0.239 166 K C -1.233 175.369 176.600 0.004 0.000 0.991 166 K CA -1.038 55.250 56.287 0.002 0.000 0.845 166 K CB 1.144 33.643 32.500 -0.003 0.000 1.197 166 K HN 0.026 nan 8.250 nan 0.000 0.441 167 D N 1.086 121.485 120.400 -0.002 0.000 2.400 167 D HA 0.083 4.729 4.640 0.011 0.000 0.238 167 D C -0.142 176.159 176.300 0.003 0.000 1.157 167 D CA 0.293 54.293 54.000 0.001 0.000 0.889 167 D CB 0.511 41.307 40.800 -0.006 0.000 1.199 167 D HN 0.165 nan 8.370 nan 0.000 0.436 168 I N 2.673 123.247 120.570 0.006 0.000 2.433 168 I HA 0.262 4.438 4.170 0.011 0.000 0.292 168 I C -2.165 173.958 176.117 0.009 0.000 1.001 168 I CA -2.576 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 0.321 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 -1.277 61.829 63.100 0.009 0.000 0.795 169 P CB -0.312 31.393 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 63.113 63.100 0.022 0.000 0.795 170 P CB 0.028 31.739 31.700 0.019 0.000 1.038 171 N N -2.789 115.932 118.700 0.034 0.000 2.708 171 N HA -0.118 4.628 4.740 0.011 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 36.576 38.487 0.030 0.000 1.032 171 N HN 0.361 nan 8.380 nan 0.000 0.551 172 V N -4.936 115.000 119.914 0.036 0.000 3.164 172 V HA 0.845 4.972 4.120 0.011 0.000 0.313 172 V C 0.320 176.435 176.094 0.035 0.000 1.188 172 V CA -0.917 61.402 62.300 0.031 0.000 1.058 172 V CB 2.692 34.527 31.823 0.020 0.000 1.110 172 V HN -0.191 nan 8.190 nan 0.000 0.453 173 V N 1.307 121.237 119.914 0.026 0.000 2.443 173 V HA 0.855 4.981 4.120 0.011 0.000 0.293 173 V C 0.281 176.375 176.094 0.000 0.000 1.021 173 V CA 0.243 62.554 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 4.182 126.993 122.820 -0.015 0.000 2.355 174 A HA 1.065 5.392 4.320 0.011 0.000 0.324 174 A C -0.227 177.337 177.584 -0.035 0.000 1.117 174 A CA -0.014 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 -0.065 122.740 122.820 -0.025 0.000 2.566 175 A HA 0.975 5.301 4.320 0.011 0.000 0.290 175 A C -0.027 177.548 177.584 -0.014 0.000 1.071 175 A CA 0.190 52.210 52.037 -0.029 0.000 0.658 175 A CB 0.569 19.548 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 4.452 3.960 0.011 0.000 0.686 176 G HA3 0.485 4.452 3.960 0.011 0.000 0.686 176 G C -1.246 173.658 174.900 0.006 0.000 1.288 176 G CA -0.170 44.930 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 0.011 0.000 0.277 177 V C -1.357 174.745 176.094 0.015 0.000 1.012 177 V CA -0.765 61.545 62.300 0.016 0.000 0.832 177 V CB 1.032 32.868 31.823 0.021 0.000 1.028 177 V HN 0.893 nan 8.190 nan 0.000 0.436 178 P HA 0.298 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 62.650 63.100 0.015 0.000 0.801 178 P CB 0.871 32.581 31.700 0.017 0.000 1.006 179 C N 2.317 121.623 119.300 0.010 0.000 2.596 179 C HA 0.178 4.645 4.460 0.011 0.000 0.414 179 C C 0.533 175.525 174.990 0.002 0.000 1.396 179 C CA 0.066 59.087 59.018 0.004 0.000 1.698 179 C CB -1.470 26.272 27.740 0.003 0.000 2.572 179 C HN 0.478 nan 8.230 nan 0.000 0.604 180 R N 3.905 124.404 120.500 -0.001 0.000 2.771 180 R HA 0.504 4.850 4.340 0.011 0.000 0.274 180 R C -1.193 175.106 176.300 -0.002 0.000 0.987 180 R CA -0.893 55.206 56.100 -0.000 0.000 0.908 180 R CB 1.681 31.981 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 0.011 0.000 0.292 181 V C 1.364 177.458 176.094 0.000 0.000 1.028 181 V CA 0.335 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 4.456 125.026 120.570 -0.000 0.000 2.296 182 I HA 0.121 4.297 4.170 0.011 0.000 0.242 182 I C 1.167 177.285 176.117 0.001 0.000 1.087 182 I CA 1.319 62.619 61.300 -0.001 0.000 1.393 182 I CB -0.427 37.572 38.000 -0.001 0.000 1.093 182 I HN 0.842 nan 8.210 nan 0.000 0.421 183 R N 0.011 120.514 120.500 0.006 0.000 2.756 183 R HA 0.475 4.821 4.340 0.011 0.000 0.273 183 R C -0.952 175.357 176.300 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 0.646 120.856 120.200 0.016 0.000 2.214 184 E HA 0.364 4.720 4.350 0.011 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 1.353 31.064 29.700 0.019 0.000 1.130 184 E HN 0.432 nan 8.360 nan 0.000 0.394 185 I N 5.000 125.592 120.570 0.038 0.000 2.389 185 I HA 0.030 4.206 4.170 0.011 0.000 0.295 185 I C 0.207 176.349 176.117 0.041 0.000 1.117 185 I CA -0.190 61.139 61.300 0.048 0.000 1.317 185 I CB -0.527 37.508 38.000 0.059 0.000 1.431 185 I HN 0.519 nan 8.210 nan 0.000 0.521 186 N N 3.657 122.381 118.700 0.041 0.000 2.460 186 N HA 0.127 4.873 4.740 0.011 0.000 0.296 186 N C 0.119 175.655 175.510 0.044 0.000 1.319 186 N CA -0.475 52.599 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 -2.487 117.945 120.400 0.053 0.000 2.354 187 D HA 0.090 4.736 4.640 0.011 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 0.146 40.987 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 0.011 0.000 0.234 188 R C 0.613 177.048 176.300 0.224 0.000 1.123 188 R CA 1.153 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 0.430 120.905 120.400 0.125 0.000 2.350 189 D HA -0.109 4.538 4.640 0.011 0.000 0.216 189 D C 1.151 177.494 176.300 0.073 0.000 0.968 189 D CA 0.791 54.866 54.000 0.125 0.000 0.894 189 D CB 0.118 40.976 40.800 0.098 0.000 0.909 189 D HN 0.216 nan 8.370 nan 0.000 0.520 190 K N -0.362 120.005 120.400 -0.054 0.000 2.418 190 K HA -0.013 4.314 4.320 0.011 0.000 0.195 190 K C 0.946 177.332 176.600 -0.357 0.000 1.035 190 K CA 0.500 56.645 56.287 -0.236 0.000 1.003 190 K CB 0.314 32.581 32.500 -0.388 0.000 0.793 190 K HN 0.379 nan 8.250 nan 0.000 0.494 191 H N -2.467 116.691 119.070 0.146 0.000 2.408 191 H HA 0.117 4.679 4.556 0.011 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 0.283 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 1.857 122.255 120.300 0.164 0.000 2.350 192 Y HA 0.049 4.606 4.550 0.011 0.000 0.340 192 Y C 0.123 176.079 175.900 0.093 0.000 1.006 192 Y CA -0.624 57.502 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 0.986 121.442 120.300 0.260 0.000 2.498 193 Y HA 0.412 4.968 4.550 0.010 0.000 0.259 193 Y C -0.508 175.584 175.900 0.321 0.000 1.086 193 Y CA -1.031 57.199 58.100 0.216 0.000 1.287 193 Y CB 0.495 39.027 38.460 0.121 0.000 1.146 193 Y HN 0.323 nan 8.280 nan 0.000 0.523 194 F N 0.597 120.531 119.950 -0.028 0.000 2.678 194 F HA 0.445 4.978 4.527 0.010 0.000 0.308 194 F C 0.627 176.500 175.800 0.121 0.000 1.118 194 F CA -1.974 56.078 58.000 0.086 0.000 0.959 194 F CB 1.174 40.240 39.000 0.109 0.000 1.305 194 F HN -0.111 nan 8.300 nan 0.000 0.443 195 K N 0.988 120.764 120.400 -1.040 0.000 2.463 195 K HA -0.296 4.030 4.320 0.011 0.000 0.142 195 K C 0.138 176.683 176.600 -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 31.497 32.500 -0.831 0.000 0.380 195 K HN 0.828 nan 8.250 nan 0.000 1.004 196 D N -0.989 119.472 120.400 0.101 0.000 2.670 196 D HA 0.087 4.734 4.640 0.011 0.000 0.255 196 D C -0.800 175.513 176.300 0.021 0.000 1.286 196 D CA -0.150 53.946 54.000 0.159 0.000 0.830 196 D CB -0.219 40.577 40.800 -0.007 0.000 1.065 196 D HN 0.189 nan 8.370 nan 0.000 0.486 197 Y N 1.110 121.314 120.300 -0.160 0.000 2.335 197 Y HA 0.476 5.033 4.550 0.011 0.000 0.339 197 Y C 1.265 176.732 175.900 -0.721 0.000 0.987 197 Y CA -0.775 57.075 58.100 -0.416 0.000 1.140 197 Y CB 0.955 39.132 38.460 -0.472 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 0.011 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 0.010 32.238 32.500 -0.454 0.000 1.151 198 K HN 0.501 nan 8.250 nan 0.000 0.492 199 V N 0.392 120.366 119.914 0.101 0.000 2.685 199 V HA 0.078 4.205 4.120 0.011 0.000 0.244 199 V C 0.402 176.553 176.094 0.094 0.000 1.054 199 V CA 0.849 63.254 62.300 0.174 0.000 1.076 199 V CB -0.268 31.644 31.823 0.149 0.000 0.725 199 V HN 0.821 nan 8.190 nan 0.000 0.467 200 E N 0.612 120.842 120.200 0.050 0.000 2.256 200 E HA 0.676 5.033 4.350 0.011 0.000 0.268 200 E C -0.990 175.606 176.600 -0.006 0.000 0.877 200 E CA -0.101 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 0.011 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