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 1kru_1_A 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 DATA SEQUENCE S 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 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.061 53.050 0.018 0.000 0.885 2 N CB 0.000 38.502 38.487 0.025 0.000 1.341 3 M N 0.970 120.574 119.600 0.006 0.000 2.207 3 M HA 0.022 4.503 4.480 0.002 0.000 0.296 3 M C -2.023 174.273 176.300 -0.006 0.000 1.012 3 M CA 0.068 55.366 55.300 -0.003 0.000 1.088 3 M CB 0.076 32.670 32.600 -0.010 0.000 1.407 3 M HN 0.361 nan 8.290 nan 0.000 0.425 4 P HA -0.180 nan 4.420 nan 0.000 0.259 4 P C 0.350 177.627 177.300 -0.038 0.000 1.155 4 P CA 0.405 63.492 63.100 -0.022 0.000 0.759 4 P CB 0.283 31.965 31.700 -0.030 0.000 0.753 5 M N 3.282 122.868 119.600 -0.023 0.000 2.106 5 M HA -0.145 4.336 4.480 0.002 0.000 0.259 5 M C 2.073 178.269 176.300 -0.173 0.000 1.068 5 M CA 2.627 57.907 55.300 -0.034 0.000 1.100 5 M CB -2.078 30.546 32.600 0.039 0.000 1.351 5 M HN 0.468 nan 8.290 nan 0.000 0.404 6 T N -2.764 111.691 114.554 -0.166 0.000 2.867 6 T HA -0.139 4.212 4.350 0.002 0.000 0.268 6 T C 1.780 176.334 174.700 -0.243 0.000 1.057 6 T CA 1.545 63.501 62.100 -0.240 0.000 1.136 6 T CB -0.303 68.474 68.868 -0.150 0.000 0.874 6 T HN 0.467 nan 8.240 nan 0.000 0.466 7 E N 0.945 121.049 120.200 -0.159 0.000 2.077 7 E HA -0.133 4.219 4.350 0.002 0.000 0.193 7 E C 2.634 179.129 176.600 -0.176 0.000 0.989 7 E CA 0.908 57.228 56.400 -0.134 0.000 0.800 7 E CB -0.006 29.646 29.700 -0.080 0.000 0.746 7 E HN 0.561 nan 8.360 nan 0.000 0.452 8 R N 0.193 120.587 120.500 -0.176 0.000 2.096 8 R HA -0.123 4.218 4.340 0.002 0.000 0.235 8 R C 2.432 178.537 176.300 -0.326 0.000 1.127 8 R CA 1.157 57.156 56.100 -0.169 0.000 0.968 8 R CB -0.421 29.841 30.300 -0.062 0.000 0.861 8 R HN 0.294 nan 8.270 nan 0.000 0.440 9 I N 0.729 120.952 120.570 -0.577 0.000 2.179 9 I HA -0.263 3.909 4.170 0.002 0.000 0.242 9 I C 2.298 177.889 176.117 -0.877 0.000 1.088 9 I CA 1.442 62.203 61.300 -0.899 0.000 1.357 9 I CB -0.285 37.069 38.000 -1.077 0.000 1.051 9 I HN 0.078 nan 8.210 nan 0.000 0.409 10 R N 0.645 120.766 120.500 -0.631 0.000 2.189 10 R HA -0.043 4.298 4.340 0.002 0.000 0.223 10 R C 2.174 178.329 176.300 -0.241 0.000 1.092 10 R CA 1.269 57.116 56.100 -0.423 0.000 0.989 10 R CB -0.266 29.942 30.300 -0.153 0.000 0.876 10 R HN 0.387 nan 8.270 nan 0.000 0.457 11 A N -0.872 121.814 122.820 -0.223 0.000 2.147 11 A HA 0.294 4.615 4.320 0.002 0.000 0.211 11 A C 1.352 178.879 177.584 -0.096 0.000 1.160 11 A CA 0.676 52.647 52.037 -0.110 0.000 0.781 11 A CB 0.090 19.045 19.000 -0.075 0.000 0.842 11 A HN 0.354 nan 8.150 nan 0.000 0.475 12 G N -0.533 108.123 108.800 -0.239 0.000 2.130 12 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 12 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 12 G C 0.025 174.865 174.900 -0.099 0.000 0.999 12 G CA 0.374 45.282 45.100 -0.320 0.000 0.686 12 G HN 0.555 nan 8.290 nan 0.000 0.515 13 K N -0.466 119.900 120.400 -0.056 0.000 2.095 13 K HA 0.705 5.027 4.320 0.002 0.000 0.252 13 K C 1.031 177.721 176.600 0.150 0.000 0.977 13 K CA -0.882 55.432 56.287 0.045 0.000 0.900 13 K CB 1.216 33.732 32.500 0.026 0.000 1.060 13 K HN 0.156 nan 8.250 nan 0.000 0.449 14 L N 2.558 123.874 121.223 0.156 0.000 2.467 14 L HA 0.248 4.589 4.340 0.002 0.000 0.270 14 L C -0.114 176.893 176.870 0.228 0.000 1.205 14 L CA 0.219 55.161 54.840 0.169 0.000 0.828 14 L CB -0.113 42.010 42.059 0.106 0.000 1.101 14 L HN 0.614 nan 8.230 nan 0.000 0.479 15 F N -0.991 118.963 119.950 0.006 0.000 2.817 15 F HA 0.668 5.196 4.527 0.002 0.000 0.317 15 F C -0.911 174.896 175.800 0.012 0.000 1.168 15 F CA -0.981 57.014 58.000 -0.007 0.000 0.911 15 F CB 1.457 40.430 39.000 -0.046 0.000 1.337 15 F HN 0.378 nan 8.300 nan 0.000 0.464 16 T N -1.229 113.367 114.554 0.070 0.000 2.893 16 T HA 0.485 4.836 4.350 0.002 0.000 0.291 16 T C -1.072 173.760 174.700 0.220 0.000 1.028 16 T CA -0.462 61.634 62.100 -0.007 0.000 0.995 16 T CB 1.760 70.640 68.868 0.019 0.000 1.051 16 T HN 0.786 nan 8.240 nan 0.000 0.470 17 D N 1.866 122.375 120.400 0.182 0.000 2.895 17 D HA 0.160 4.801 4.640 0.002 0.000 0.258 17 D C 0.117 176.514 176.300 0.161 0.000 1.311 17 D CA -0.656 53.501 54.000 0.261 0.000 0.843 17 D CB 0.097 41.116 40.800 0.364 0.000 1.055 17 D HN 0.290 nan 8.370 nan 0.000 0.486 18 M N 1.402 121.069 119.600 0.111 0.000 3.252 18 M HA 0.278 4.759 4.480 0.002 0.000 0.252 18 M C -0.510 175.832 176.300 0.069 0.000 1.162 18 M CA -0.545 54.801 55.300 0.076 0.000 1.063 18 M CB -0.561 32.068 32.600 0.050 0.000 1.238 18 M HN 0.468 nan 8.290 nan 0.000 0.564 19 C N -2.841 116.508 119.300 0.082 0.000 3.209 19 C HA 0.393 4.855 4.460 0.002 0.000 0.353 19 C C 0.124 175.152 174.990 0.062 0.000 1.436 19 C CA -0.935 58.121 59.018 0.062 0.000 1.186 19 C CB 1.130 28.902 27.740 0.053 0.000 1.550 19 C HN 0.769 nan 8.230 nan 0.000 0.435 20 E N 0.092 120.317 120.200 0.043 0.000 2.722 20 E HA -0.183 4.168 4.350 0.002 0.000 0.265 20 E C 1.202 177.826 176.600 0.041 0.000 1.081 20 E CA 1.440 57.860 56.400 0.032 0.000 0.781 20 E CB -2.046 27.666 29.700 0.020 0.000 1.372 20 E HN 2.645 nan 8.360 nan 0.000 0.423 21 G N -0.316 108.514 108.800 0.051 0.000 2.179 21 G HA2 -0.400 3.562 3.960 0.002 0.000 0.260 21 G HA3 -0.400 3.562 3.960 0.002 0.000 0.260 21 G C 0.890 175.848 174.900 0.097 0.000 0.977 21 G CA 0.547 45.682 45.100 0.059 0.000 0.641 21 G HN 0.310 nan 8.290 nan 0.000 0.533 22 L N 0.477 121.776 121.223 0.127 0.000 2.042 22 L HA -0.067 4.275 4.340 0.002 0.000 0.210 22 L C 0.352 177.348 176.870 0.211 0.000 1.076 22 L CA 2.157 57.139 54.840 0.237 0.000 0.749 22 L CB -1.302 40.912 42.059 0.258 0.000 0.893 22 L HN 0.223 nan 8.230 nan 0.000 0.432 23 P HA -0.173 nan 4.420 nan 0.000 0.219 23 P C 1.102 178.421 177.300 0.031 0.000 1.146 23 P CA 1.203 64.335 63.100 0.053 0.000 0.808 23 P CB -0.054 31.671 31.700 0.042 0.000 0.779 24 E N -0.245 119.987 120.200 0.053 0.000 2.250 24 E HA -0.036 4.315 4.350 0.002 0.000 0.192 24 E C 1.729 178.362 176.600 0.055 0.000 0.986 24 E CA 0.557 56.980 56.400 0.039 0.000 0.849 24 E CB -0.453 29.269 29.700 0.036 0.000 0.797 24 E HN 0.251 nan 8.360 nan 0.000 0.482 25 K N 1.028 121.493 120.400 0.109 0.000 2.148 25 K HA 0.018 4.339 4.320 0.002 0.000 0.204 25 K C 2.273 178.945 176.600 0.120 0.000 1.050 25 K CA 0.627 57.012 56.287 0.164 0.000 0.942 25 K CB 0.143 32.816 32.500 0.287 0.000 0.724 25 K HN -0.020 nan 8.250 nan 0.000 0.446 26 R N 0.072 120.555 120.500 -0.028 0.000 2.148 26 R HA -0.076 4.265 4.340 0.002 0.000 0.223 26 R C 2.155 178.403 176.300 -0.085 0.000 1.088 26 R CA 0.618 56.574 56.100 -0.241 0.000 0.985 26 R CB -0.178 29.887 30.300 -0.392 0.000 0.880 26 R HN 0.128 nan 8.270 nan 0.000 0.451 27 L N 1.010 122.212 121.223 -0.035 0.000 2.044 27 L HA -0.057 4.285 4.340 0.002 0.000 0.205 27 L C 2.355 179.229 176.870 0.007 0.000 1.075 27 L CA 1.617 56.445 54.840 -0.019 0.000 0.747 27 L CB -0.371 41.679 42.059 -0.014 0.000 0.903 27 L HN -0.081 nan 8.230 nan 0.000 0.435 28 R N -0.843 119.672 120.500 0.025 0.000 2.105 28 R HA -0.134 4.207 4.340 0.002 0.000 0.239 28 R C 2.059 178.395 176.300 0.060 0.000 1.135 28 R CA 1.362 57.484 56.100 0.038 0.000 0.967 28 R CB -0.581 29.744 30.300 0.041 0.000 0.861 28 R HN 0.580 nan 8.270 nan 0.000 0.442 29 G N 0.142 108.994 108.800 0.088 0.000 2.408 29 G HA2 -0.152 3.809 3.960 0.002 0.000 0.215 29 G HA3 -0.152 3.809 3.960 0.002 0.000 0.215 29 G C 1.116 176.137 174.900 0.202 0.000 1.156 29 G CA 0.121 45.331 45.100 0.183 0.000 0.793 29 G HN 0.171 nan 8.290 nan 0.000 0.535 30 K N 0.401 120.851 120.400 0.084 0.000 2.288 30 K HA -0.002 4.319 4.320 0.002 0.000 0.201 30 K C 2.462 179.097 176.600 0.057 0.000 1.048 30 K CA 0.944 57.243 56.287 0.021 0.000 0.956 30 K CB -0.184 32.306 32.500 -0.016 0.000 0.746 30 K HN 0.196 nan 8.250 nan 0.000 0.461 31 T N 1.794 116.385 114.554 0.061 0.000 2.770 31 T HA -0.052 4.299 4.350 0.002 0.000 0.263 31 T C 1.756 176.534 174.700 0.130 0.000 1.039 31 T CA 0.676 62.821 62.100 0.074 0.000 1.142 31 T CB -0.004 68.887 68.868 0.039 0.000 0.868 31 T HN -0.035 nan 8.240 nan 0.000 0.435 32 L N 1.259 122.547 121.223 0.107 0.000 2.093 32 L HA 0.113 4.455 4.340 0.002 0.000 0.208 32 L C 2.357 179.300 176.870 0.122 0.000 1.085 32 L CA 1.519 56.419 54.840 0.101 0.000 0.755 32 L CB -0.954 41.141 42.059 0.058 0.000 0.904 32 L HN 0.341 nan 8.230 nan 0.000 0.435 33 M N -2.089 117.575 119.600 0.107 0.000 2.229 33 M HA -0.260 4.221 4.480 0.002 0.000 0.264 33 M C 2.324 178.676 176.300 0.086 0.000 1.063 33 M CA 1.654 56.953 55.300 -0.002 0.000 1.114 33 M CB -0.276 32.085 32.600 -0.399 0.000 1.387 33 M HN 0.286 nan 8.290 nan 0.000 0.420 34 Y N 1.186 121.503 120.300 0.030 0.000 2.373 34 Y HA -0.062 4.490 4.550 0.002 0.000 0.293 34 Y C 1.755 177.740 175.900 0.141 0.000 1.129 34 Y CA 1.696 59.855 58.100 0.098 0.000 1.226 34 Y CB -0.092 38.378 38.460 0.016 0.000 1.000 34 Y HN 0.372 nan 8.280 nan 0.000 0.549 35 E N -0.734 119.515 120.200 0.082 0.000 2.158 35 E HA -0.144 4.207 4.350 0.002 0.000 0.191 35 E C 1.699 178.312 176.600 0.022 0.000 0.982 35 E CA 0.921 57.328 56.400 0.012 0.000 0.823 35 E CB -0.301 29.459 29.700 0.101 0.000 0.766 35 E HN 0.531 nan 8.360 nan 0.000 0.468 36 F N 2.268 122.169 119.950 -0.083 0.000 2.163 36 F HA -0.058 4.470 4.527 0.002 0.000 0.297 36 F C 1.593 177.303 175.800 -0.149 0.000 1.094 36 F CA 1.421 59.355 58.000 -0.110 0.000 1.290 36 F CB -0.106 38.821 39.000 -0.122 0.000 1.017 36 F HN -0.105 nan 8.300 nan 0.000 0.483 37 N N -1.549 117.096 118.700 -0.091 0.000 2.459 37 N HA -0.136 4.605 4.740 0.002 0.000 0.181 37 N C 1.045 176.318 175.510 -0.396 0.000 1.046 37 N CA 0.691 53.586 53.050 -0.259 0.000 0.904 37 N CB -0.163 38.203 38.487 -0.201 0.000 0.964 37 N HN 0.398 nan 8.380 nan 0.000 0.444 38 H N -0.317 118.546 119.070 -0.346 0.000 2.586 38 H HA 0.127 4.684 4.556 0.002 0.000 0.273 38 H C 0.482 175.671 175.328 -0.230 0.000 0.997 38 H CA -0.066 55.789 56.048 -0.322 0.000 1.177 38 H CB 0.450 29.908 29.762 -0.507 0.000 1.471 38 H HN 0.152 nan 8.280 nan 0.000 0.538 39 S N 0.844 116.448 115.700 -0.160 0.000 2.562 39 S HA -0.040 4.431 4.470 0.002 0.000 0.281 39 S C 0.172 174.715 174.600 -0.096 0.000 1.333 39 S CA -0.563 57.568 58.200 -0.115 0.000 1.052 39 S CB 1.203 64.297 63.200 -0.177 0.000 0.884 39 S HN 0.334 nan 8.310 nan 0.000 0.506 40 H N 3.919 122.939 119.070 -0.084 0.000 2.732 40 H HA 0.160 4.718 4.556 0.002 0.000 0.351 40 H C -1.456 173.844 175.328 -0.047 0.000 1.090 40 H CA -1.448 54.566 56.048 -0.056 0.000 1.431 40 H CB 1.220 30.966 29.762 -0.027 0.000 1.447 40 H HN 0.509 nan 8.280 nan 0.000 0.582 41 P HA -0.155 nan 4.420 nan 0.000 0.223 41 P C 1.104 178.486 177.300 0.136 0.000 1.144 41 P CA 1.319 64.407 63.100 -0.018 0.000 0.783 41 P CB 0.137 31.785 31.700 -0.087 0.000 0.771 42 S N -1.439 114.441 115.700 0.300 0.000 2.593 42 S HA 0.044 4.515 4.470 0.002 0.000 0.217 42 S C 0.945 175.621 174.600 0.128 0.000 0.966 42 S CA -0.161 58.156 58.200 0.194 0.000 0.914 42 S CB -0.729 62.575 63.200 0.172 0.000 0.776 42 S HN 0.166 nan 8.310 nan 0.000 0.523 43 E N 1.716 121.996 120.200 0.133 0.000 2.261 43 E HA 0.201 4.552 4.350 0.002 0.000 0.308 43 E C 0.551 177.216 176.600 0.108 0.000 1.400 43 E CA -0.287 56.167 56.400 0.090 0.000 1.542 43 E CB 0.413 30.154 29.700 0.069 0.000 1.369 43 E HN 0.270 nan 8.360 nan 0.000 0.493 44 V N 1.397 121.386 119.914 0.126 0.000 2.295 44 V HA -0.293 3.829 4.120 0.002 0.000 0.246 44 V C 1.749 177.948 176.094 0.175 0.000 1.049 44 V CA 1.897 64.305 62.300 0.180 0.000 1.024 44 V CB -0.252 31.646 31.823 0.124 0.000 0.648 44 V HN 0.413 nan 8.190 nan 0.000 0.447 45 E N 0.444 120.714 120.200 0.116 0.000 2.077 45 E HA -0.221 4.130 4.350 0.002 0.000 0.193 45 E C 2.159 178.824 176.600 0.107 0.000 0.989 45 E CA 1.254 57.716 56.400 0.103 0.000 0.800 45 E CB -0.357 29.384 29.700 0.069 0.000 0.746 45 E HN 0.542 nan 8.360 nan 0.000 0.452 46 K N 0.897 121.354 120.400 0.095 0.000 2.097 46 K HA -0.119 4.202 4.320 0.002 0.000 0.206 46 K C 2.105 178.781 176.600 0.126 0.000 1.049 46 K CA 1.114 57.455 56.287 0.089 0.000 0.933 46 K CB 0.063 32.602 32.500 0.066 0.000 0.717 46 K HN -0.005 nan 8.250 nan 0.000 0.442 47 R N 0.523 121.113 120.500 0.149 0.000 2.062 47 R HA -0.099 4.242 4.340 0.002 0.000 0.231 47 R C 2.307 178.768 176.300 0.268 0.000 1.136 47 R CA 1.634 57.873 56.100 0.231 0.000 0.948 47 R CB -0.233 30.145 30.300 0.130 0.000 0.845 47 R HN 0.315 nan 8.270 nan 0.000 0.430 48 E N 0.395 120.745 120.200 0.250 0.000 2.097 48 E HA -0.212 4.139 4.350 0.002 0.000 0.196 48 E C 2.040 178.725 176.600 0.142 0.000 1.000 48 E CA 1.829 58.365 56.400 0.227 0.000 0.804 48 E CB -0.041 29.792 29.700 0.222 0.000 0.740 48 E HN 0.303 nan 8.360 nan 0.000 0.454 49 S N 0.045 115.815 115.700 0.115 0.000 2.470 49 S HA 0.004 4.475 4.470 0.002 0.000 0.225 49 S C 1.965 176.591 174.600 0.044 0.000 1.006 49 S CA 0.151 58.394 58.200 0.071 0.000 0.934 49 S CB -0.051 63.186 63.200 0.062 0.000 0.778 49 S HN 0.176 nan 8.310 nan 0.000 0.517 50 L N 0.984 122.249 121.223 0.070 0.000 2.109 50 L HA 0.155 4.496 4.340 0.002 0.000 0.207 50 L C 2.507 179.301 176.870 -0.126 0.000 1.086 50 L CA 1.354 56.210 54.840 0.027 0.000 0.760 50 L CB -0.368 41.791 42.059 0.168 0.000 0.910 50 L HN 0.495 nan 8.230 nan 0.000 0.437 51 I N -1.598 118.890 120.570 -0.136 0.000 2.830 51 I HA -0.224 3.947 4.170 0.002 0.000 0.263 51 I C 2.167 178.207 176.117 -0.129 0.000 1.230 51 I CA 1.327 62.462 61.300 -0.274 0.000 1.480 51 I CB -0.061 37.862 38.000 -0.129 0.000 1.095 51 I HN 0.051 nan 8.210 nan 0.000 0.455 52 K N 0.702 121.073 120.400 -0.049 0.000 2.228 52 K HA -0.033 4.288 4.320 0.002 0.000 0.202 52 K C 2.029 178.591 176.600 -0.064 0.000 1.051 52 K CA 1.009 57.287 56.287 -0.015 0.000 0.960 52 K CB 0.051 32.560 32.500 0.016 0.000 0.743 52 K HN 0.439 nan 8.250 nan 0.000 0.458 53 E N 0.003 120.143 120.200 -0.100 0.000 2.060 53 E HA -0.068 4.283 4.350 0.002 0.000 0.189 53 E C 1.866 178.350 176.600 -0.193 0.000 0.974 53 E CA 0.753 57.089 56.400 -0.107 0.000 0.808 53 E CB 0.159 29.816 29.700 -0.071 0.000 0.768 53 E HN 0.210 nan 8.360 nan 0.000 0.453 54 M N -0.010 119.383 119.600 -0.346 0.000 2.065 54 M HA -0.123 4.358 4.480 0.002 0.000 0.259 54 M C 0.497 176.388 176.300 -0.681 0.000 1.069 54 M CA 1.381 56.332 55.300 -0.582 0.000 1.110 54 M CB -0.391 31.637 32.600 -0.954 0.000 1.328 54 M HN -0.061 nan 8.290 nan 0.000 0.405 55 F N -0.984 118.766 119.950 -0.333 0.000 2.378 55 F HA 0.374 4.902 4.527 0.002 0.000 0.325 55 F C 1.384 176.998 175.800 -0.311 0.000 1.097 55 F CA -0.793 56.978 58.000 -0.381 0.000 1.079 55 F CB 0.564 39.339 39.000 -0.375 0.000 1.240 55 F HN -0.014 nan 8.300 nan 0.000 0.519 56 A N 0.765 123.475 122.820 -0.184 0.000 1.877 56 A HA 0.027 4.348 4.320 0.002 0.000 0.216 56 A C 0.750 178.243 177.584 -0.151 0.000 1.186 56 A CA 1.400 53.279 52.037 -0.264 0.000 0.620 56 A CB -0.480 18.144 19.000 -0.626 0.000 0.822 56 A HN 0.662 nan 8.150 nan 0.000 0.443 57 T N -0.799 113.658 114.554 -0.160 0.000 2.921 57 T HA 0.556 4.907 4.350 0.002 0.000 0.297 57 T C -1.329 173.340 174.700 -0.052 0.000 1.013 57 T CA -0.342 61.738 62.100 -0.034 0.000 0.990 57 T CB 1.899 70.817 68.868 0.083 0.000 1.023 57 T HN 0.147 nan 8.240 nan 0.000 0.447 58 V N 2.079 121.986 119.914 -0.012 0.000 2.569 58 V HA 0.732 4.853 4.120 0.002 0.000 0.301 58 V C 0.766 176.872 176.094 0.019 0.000 1.044 58 V CA -0.975 61.321 62.300 -0.008 0.000 0.874 58 V CB 1.790 33.647 31.823 0.056 0.000 1.002 58 V HN 1.032 nan 8.190 nan 0.000 0.424 59 G N 2.765 111.575 108.800 0.018 0.000 2.651 59 G HA2 0.431 4.392 3.960 0.002 0.000 0.260 59 G HA3 0.431 4.392 3.960 0.002 0.000 0.260 59 G C 0.023 174.967 174.900 0.073 0.000 1.216 59 G CA -0.287 44.839 45.100 0.043 0.000 0.913 59 G HN 0.837 nan 8.290 nan 0.000 0.535 60 E N -0.206 120.036 120.200 0.070 0.000 2.390 60 E HA 0.019 4.370 4.350 0.002 0.000 0.261 60 E C 0.153 176.815 176.600 0.105 0.000 1.076 60 E CA -0.324 56.124 56.400 0.080 0.000 0.905 60 E CB 0.498 30.234 29.700 0.060 0.000 0.984 60 E HN 0.635 nan 8.360 nan 0.000 0.427 61 N N -0.402 118.371 118.700 0.121 0.000 2.815 61 N HA -0.158 4.583 4.740 0.002 0.000 0.249 61 N C -0.900 174.737 175.510 0.211 0.000 1.114 61 N CA 0.705 53.840 53.050 0.142 0.000 0.717 61 N CB -1.014 37.535 38.487 0.102 0.000 1.074 61 N HN 0.698 nan 8.380 nan 0.000 0.555 62 A N 0.273 123.242 122.820 0.249 0.000 2.302 62 A HA 0.588 4.909 4.320 0.002 0.000 0.285 62 A C -0.386 177.447 177.584 0.415 0.000 1.105 62 A CA -0.151 52.087 52.037 0.334 0.000 0.816 62 A CB 0.817 20.001 19.000 0.307 0.000 1.067 62 A HN 0.403 nan 8.150 nan 0.000 0.489 63 W N 2.113 123.494 121.300 0.134 0.000 3.405 63 W HA 0.501 5.162 4.660 0.002 0.000 0.329 63 W C -2.509 173.944 176.519 -0.110 0.000 1.142 63 W CA -0.424 56.950 57.345 0.048 0.000 1.235 63 W CB 1.739 31.232 29.460 0.055 0.000 1.341 63 W HN 0.537 nan 8.180 nan 0.000 0.481 64 V N 4.231 123.682 119.914 -0.772 0.000 2.407 64 V HA 0.132 4.253 4.120 0.002 0.000 0.291 64 V C -0.180 175.444 176.094 -0.784 0.000 1.018 64 V CA -0.633 61.326 62.300 -0.569 0.000 0.842 64 V CB 1.482 33.231 31.823 -0.123 0.000 0.996 64 V HN 0.516 nan 8.190 nan 0.000 0.426 65 E N 7.513 127.313 120.200 -0.667 0.000 2.257 65 E HA 0.369 4.720 4.350 0.002 0.000 0.278 65 E C -2.510 173.963 176.600 -0.211 0.000 1.049 65 E CA -1.726 54.395 56.400 -0.464 0.000 0.876 65 E CB 1.060 30.442 29.700 -0.530 0.000 1.035 65 E HN 0.426 nan 8.360 nan 0.000 0.419 66 P HA 0.203 nan 4.420 nan 0.000 0.274 66 P C -2.561 174.754 177.300 0.024 0.000 1.237 66 P CA -1.374 61.661 63.100 -0.108 0.000 0.793 66 P CB 0.146 31.560 31.700 -0.476 0.000 0.977 67 P HA 0.225 nan 4.420 nan 0.000 0.278 67 P C -1.112 176.029 177.300 -0.265 0.000 1.258 67 P CA -0.244 62.728 63.100 -0.214 0.000 0.811 67 P CB 0.774 32.269 31.700 -0.341 0.000 1.063 68 V N 1.206 120.880 119.914 -0.401 0.000 2.735 68 V HA 0.447 4.568 4.120 0.002 0.000 0.310 68 V C -0.892 174.813 176.094 -0.649 0.000 1.061 68 V CA -0.548 61.583 62.300 -0.282 0.000 0.913 68 V CB 1.564 33.395 31.823 0.012 0.000 1.005 68 V HN 0.445 nan 8.190 nan 0.000 0.428 69 Y N 4.120 124.409 120.300 -0.018 0.000 2.406 69 Y HA 0.802 5.353 4.550 0.002 0.000 0.340 69 Y C -0.333 175.544 175.900 -0.038 0.000 0.975 69 Y CA -0.772 57.226 58.100 -0.169 0.000 1.056 69 Y CB 1.998 40.419 38.460 -0.064 0.000 1.210 69 Y HN 0.714 nan 8.280 nan 0.000 0.448 70 F N -2.158 117.916 119.950 0.207 0.000 2.685 70 F HA 0.671 5.200 4.527 0.002 0.000 0.315 70 F C 0.145 176.007 175.800 0.104 0.000 1.126 70 F CA -1.108 56.986 58.000 0.156 0.000 0.950 70 F CB 1.127 40.223 39.000 0.159 0.000 1.360 70 F HN 0.236 nan 8.300 nan 0.000 0.469 71 S N -1.003 114.941 115.700 0.408 0.000 2.327 71 S HA 0.166 4.637 4.470 0.002 0.000 0.213 71 S C -0.628 174.023 174.600 0.085 0.000 1.032 71 S CA 0.806 59.103 58.200 0.162 0.000 0.960 71 S CB -0.242 63.068 63.200 0.183 0.000 0.900 71 S HN 0.515 nan 8.310 nan 0.000 0.469 72 Y N -0.631 119.827 120.300 0.263 0.000 2.562 72 Y HA 0.658 5.209 4.550 0.002 0.000 0.343 72 Y C 1.246 177.139 175.900 -0.013 0.000 1.025 72 Y CA -0.923 57.268 58.100 0.151 0.000 1.082 72 Y CB 0.972 39.471 38.460 0.065 0.000 1.264 72 Y HN 0.124 nan 8.280 nan 0.000 0.478 73 G N -0.595 108.142 108.800 -0.105 0.000 2.608 73 G HA2 -0.111 3.850 3.960 0.002 0.000 0.210 73 G HA3 -0.111 3.850 3.960 0.002 0.000 0.210 73 G C 1.387 176.111 174.900 -0.294 0.000 1.139 73 G CA 0.557 45.244 45.100 -0.688 0.000 0.812 73 G HN 0.623 nan 8.290 nan 0.000 0.529 74 S N 1.227 116.840 115.700 -0.145 0.000 2.493 74 S HA -0.087 4.384 4.470 0.002 0.000 0.243 74 S C 1.598 176.083 174.600 -0.193 0.000 0.991 74 S CA 1.078 59.194 58.200 -0.141 0.000 0.957 74 S CB -0.258 62.904 63.200 -0.063 0.000 0.756 74 S HN 0.279 nan 8.310 nan 0.000 0.521 75 N N 0.826 119.433 118.700 -0.155 0.000 2.280 75 N HA 0.326 5.067 4.740 0.002 0.000 0.192 75 N C -0.242 175.143 175.510 -0.208 0.000 1.109 75 N CA 0.147 53.105 53.050 -0.154 0.000 0.855 75 N CB 0.236 38.668 38.487 -0.092 0.000 0.974 75 N HN 0.519 nan 8.380 nan 0.000 0.482 76 I N 1.312 121.705 120.570 -0.296 0.000 2.315 76 I HA 0.144 4.316 4.170 0.002 0.000 0.291 76 I C -0.538 175.255 176.117 -0.540 0.000 1.006 76 I CA -0.511 60.593 61.300 -0.327 0.000 1.265 76 I CB 0.551 38.365 38.000 -0.310 0.000 1.387 76 I HN -0.105 nan 8.210 nan 0.000 0.475 77 H N 6.454 125.373 119.070 -0.252 0.000 2.539 77 H HA 0.617 5.174 4.556 0.002 0.000 0.332 77 H C -0.617 174.524 175.328 -0.312 0.000 1.031 77 H CA -0.447 55.461 56.048 -0.232 0.000 1.206 77 H CB 1.356 31.018 29.762 -0.166 0.000 1.446 77 H HN 0.393 nan 8.280 nan 0.000 0.496 78 I N 1.682 122.090 120.570 -0.269 0.000 2.569 78 I HA 0.485 4.656 4.170 0.002 0.000 0.296 78 I C 0.986 177.000 176.117 -0.172 0.000 1.028 78 I CA -1.019 60.060 61.300 -0.368 0.000 1.082 78 I CB 2.188 39.749 38.000 -0.732 0.000 1.264 78 I HN 0.668 nan 8.210 nan 0.000 0.429 79 G N 4.548 113.285 108.800 -0.105 0.000 2.546 79 G HA2 0.412 4.373 3.960 0.002 0.000 0.239 79 G HA3 0.412 4.373 3.960 0.002 0.000 0.239 79 G C 0.025 174.951 174.900 0.044 0.000 1.476 79 G CA -0.708 44.384 45.100 -0.012 0.000 1.064 79 G HN 0.562 nan 8.290 nan 0.000 0.561 80 R N -0.560 119.981 120.500 0.068 0.000 2.577 80 R HA 0.187 4.528 4.340 0.002 0.000 0.269 80 R C 0.137 176.520 176.300 0.140 0.000 1.084 80 R CA 0.151 56.307 56.100 0.093 0.000 1.163 80 R CB 0.150 30.489 30.300 0.065 0.000 1.100 80 R HN 0.692 nan 8.270 nan 0.000 0.547 81 N N -0.098 118.687 118.700 0.142 0.000 2.701 81 N HA -0.270 4.471 4.740 0.002 0.000 0.250 81 N C -0.761 174.872 175.510 0.205 0.000 1.046 81 N CA 0.270 53.408 53.050 0.147 0.000 0.733 81 N CB -1.114 37.425 38.487 0.088 0.000 0.973 81 N HN 0.370 nan 8.380 nan 0.000 0.541 82 F N 1.328 121.337 119.950 0.097 0.000 2.471 82 F HA 0.415 4.943 4.527 0.002 0.000 0.353 82 F C 0.057 175.971 175.800 0.191 0.000 1.113 82 F CA -0.461 57.599 58.000 0.100 0.000 1.262 82 F CB 0.426 39.437 39.000 0.019 0.000 1.146 82 F HN 0.119 nan 8.300 nan 0.000 0.578 83 Y N 4.973 124.718 120.300 -0.925 0.000 2.332 83 Y HA 0.642 5.193 4.550 0.002 0.000 0.325 83 Y C -1.498 173.896 175.900 -0.844 0.000 1.054 83 Y CA -0.854 56.849 58.100 -0.662 0.000 1.119 83 Y CB 1.038 39.360 38.460 -0.231 0.000 1.168 83 Y HN 0.875 nan 8.280 nan 0.000 0.439 84 A N 5.771 127.873 122.820 -1.196 0.000 2.343 84 A HA 0.541 4.862 4.320 0.002 0.000 0.316 84 A C -0.948 176.249 177.584 -0.646 0.000 1.104 84 A CA -0.835 50.807 52.037 -0.658 0.000 0.768 84 A CB 0.979 19.805 19.000 -0.290 0.000 1.213 84 A HN 0.792 nan 8.150 nan 0.000 0.456 85 N N 0.419 118.956 118.700 -0.272 0.000 2.418 85 N HA 0.485 5.226 4.740 0.002 0.000 0.283 85 N C -0.234 175.194 175.510 -0.136 0.000 1.267 85 N CA -0.488 52.428 53.050 -0.223 0.000 0.975 85 N CB 0.056 38.573 38.487 0.050 0.000 1.167 85 N HN 0.504 nan 8.380 nan 0.000 0.581 86 F N 1.251 121.229 119.950 0.046 0.000 2.647 86 F HA -0.123 4.406 4.527 0.002 0.000 0.363 86 F C 1.463 177.305 175.800 0.071 0.000 1.130 86 F CA 0.249 58.276 58.000 0.045 0.000 1.351 86 F CB -0.119 38.918 39.000 0.062 0.000 1.026 86 F HN 0.418 nan 8.300 nan 0.000 0.607 87 N N 1.211 120.082 118.700 0.285 0.000 2.705 87 N HA -0.244 4.497 4.740 0.002 0.000 0.255 87 N C -0.832 174.818 175.510 0.233 0.000 1.008 87 N CA 0.313 53.520 53.050 0.261 0.000 0.742 87 N CB -1.133 37.514 38.487 0.267 0.000 0.906 87 N HN 0.487 nan 8.380 nan 0.000 0.541 88 L N 0.265 121.597 121.223 0.182 0.000 2.319 88 L HA 0.316 4.658 4.340 0.002 0.000 0.280 88 L C 0.089 177.099 176.870 0.234 0.000 1.099 88 L CA 0.330 55.282 54.840 0.187 0.000 0.828 88 L CB 1.062 43.222 42.059 0.168 0.000 1.150 88 L HN 0.121 nan 8.230 nan 0.000 0.442 89 T N 6.831 121.521 114.554 0.227 0.000 2.770 89 T HA 0.636 4.988 4.350 0.002 0.000 0.283 89 T C -0.413 174.413 174.700 0.209 0.000 0.988 89 T CA -0.007 62.241 62.100 0.247 0.000 0.957 89 T CB 0.662 69.642 68.868 0.187 0.000 0.930 89 T HN 0.433 nan 8.240 nan 0.000 0.443 90 I N 2.892 123.615 120.570 0.256 0.000 2.448 90 I HA 0.290 4.461 4.170 0.002 0.000 0.281 90 I C -0.213 176.049 176.117 0.242 0.000 1.027 90 I CA -0.848 60.584 61.300 0.220 0.000 1.111 90 I CB 1.832 39.953 38.000 0.201 0.000 1.236 90 I HN 0.311 nan 8.210 nan 0.000 0.452 91 V N 5.668 125.692 119.914 0.183 0.000 2.276 91 V HA 0.112 4.233 4.120 0.002 0.000 0.249 91 V C -0.028 176.182 176.094 0.194 0.000 1.160 91 V CA -0.366 62.044 62.300 0.184 0.000 1.042 91 V CB -0.170 31.728 31.823 0.125 0.000 1.224 91 V HN 0.748 nan 8.190 nan 0.000 0.496 92 D N 2.376 122.924 120.400 0.246 0.000 2.638 92 D HA 0.101 4.743 4.640 0.002 0.000 0.245 92 D C 0.313 176.770 176.300 0.262 0.000 1.176 92 D CA -0.498 53.628 54.000 0.210 0.000 0.996 92 D CB 0.850 41.736 40.800 0.143 0.000 1.012 92 D HN 0.376 nan 8.370 nan 0.000 0.515 93 D N 0.226 120.780 120.400 0.258 0.000 2.363 93 D HA -0.062 4.579 4.640 0.002 0.000 0.220 93 D C -0.291 176.060 176.300 0.085 0.000 0.994 93 D CA 0.661 54.792 54.000 0.218 0.000 0.890 93 D CB 0.414 41.415 40.800 0.334 0.000 0.906 93 D HN 0.373 nan 8.370 nan 0.000 0.530 94 Y N -0.201 120.065 120.300 -0.057 0.000 2.744 94 Y HA 0.118 4.669 4.550 0.002 0.000 0.330 94 Y C -0.446 175.436 175.900 -0.030 0.000 1.263 94 Y CA -1.269 56.775 58.100 -0.093 0.000 1.065 94 Y CB 0.756 39.162 38.460 -0.091 0.000 1.306 94 Y HN -0.381 nan 8.280 nan 0.000 0.459 95 T N 2.458 116.645 114.554 -0.611 0.000 2.923 95 T HA 0.372 4.723 4.350 0.002 0.000 0.304 95 T C -0.740 173.877 174.700 -0.138 0.000 1.044 95 T CA 0.367 62.243 62.100 -0.372 0.000 1.141 95 T CB -0.304 68.225 68.868 -0.564 0.000 1.023 95 T HN 0.364 nan 8.240 nan 0.000 0.533 96 V N 3.953 123.838 119.914 -0.048 0.000 2.482 96 V HA 0.412 4.533 4.120 0.002 0.000 0.295 96 V C -0.018 176.059 176.094 -0.029 0.000 1.026 96 V CA -0.828 61.454 62.300 -0.031 0.000 0.856 96 V CB 2.260 34.062 31.823 -0.034 0.000 1.001 96 V HN 1.017 nan 8.190 nan 0.000 0.424 97 T N 6.375 120.903 114.554 -0.043 0.000 2.786 97 T HA 0.686 5.038 4.350 0.002 0.000 0.283 97 T C -0.400 174.261 174.700 -0.065 0.000 0.992 97 T CA -0.216 61.852 62.100 -0.054 0.000 0.954 97 T CB 1.137 69.960 68.868 -0.076 0.000 0.934 97 T HN 0.392 nan 8.240 nan 0.000 0.440 98 I N 2.375 122.883 120.570 -0.103 0.000 2.406 98 I HA 0.503 4.674 4.170 0.002 0.000 0.290 98 I C 1.150 177.233 176.117 -0.057 0.000 0.999 98 I CA -0.905 60.341 61.300 -0.091 0.000 1.124 98 I CB 1.835 39.713 38.000 -0.204 0.000 1.289 98 I HN 0.734 nan 8.210 nan 0.000 0.441 99 G N 4.748 113.549 108.800 0.002 0.000 2.514 99 G HA2 0.128 4.090 3.960 0.002 0.000 0.245 99 G HA3 0.128 4.090 3.960 0.002 0.000 0.245 99 G C -0.327 174.603 174.900 0.049 0.000 1.488 99 G CA -0.270 44.841 45.100 0.018 0.000 1.063 99 G HN 0.535 nan 8.290 nan 0.000 0.557 100 D N -0.327 120.107 120.400 0.057 0.000 2.253 100 D HA 0.202 4.844 4.640 0.002 0.000 0.249 100 D C 0.107 176.465 176.300 0.098 0.000 1.049 100 D CA -0.098 53.948 54.000 0.076 0.000 0.929 100 D CB 0.722 41.554 40.800 0.052 0.000 1.176 100 D HN 0.486 nan 8.370 nan 0.000 0.437 101 N N -0.849 117.917 118.700 0.110 0.000 2.714 101 N HA -0.165 4.576 4.740 0.002 0.000 0.252 101 N C -0.781 174.803 175.510 0.123 0.000 1.014 101 N CA -0.098 53.011 53.050 0.098 0.000 0.735 101 N CB -0.831 37.691 38.487 0.059 0.000 0.924 101 N HN 0.075 nan 8.380 nan 0.000 0.540 102 V N 0.979 121.010 119.914 0.194 0.000 2.509 102 V HA 0.395 4.517 4.120 0.002 0.000 0.284 102 V C 0.492 176.689 176.094 0.171 0.000 1.047 102 V CA -0.414 62.022 62.300 0.226 0.000 0.952 102 V CB 1.724 33.742 31.823 0.324 0.000 0.988 102 V HN 0.217 nan 8.190 nan 0.000 0.469 103 L N 6.023 127.357 121.223 0.185 0.000 2.325 103 L HA 0.595 4.936 4.340 0.002 0.000 0.281 103 L C -0.789 176.259 176.870 0.297 0.000 1.004 103 L CA -0.225 54.721 54.840 0.177 0.000 0.823 103 L CB 1.356 43.472 42.059 0.095 0.000 1.236 103 L HN 0.524 nan 8.230 nan 0.000 0.415 104 I N 4.100 124.790 120.570 0.199 0.000 2.382 104 I HA 0.426 4.597 4.170 0.002 0.000 0.286 104 I C 0.501 176.759 176.117 0.235 0.000 1.002 104 I CA -0.467 60.961 61.300 0.213 0.000 1.135 104 I CB 1.860 39.944 38.000 0.140 0.000 1.288 104 I HN 0.617 nan 8.210 nan 0.000 0.448 105 A N 8.651 131.646 122.820 0.292 0.000 2.366 105 A HA 0.519 4.841 4.320 0.002 0.000 0.250 105 A C -2.398 175.325 177.584 0.231 0.000 1.099 105 A CA -0.996 51.214 52.037 0.288 0.000 0.794 105 A CB -0.468 18.710 19.000 0.297 0.000 1.056 105 A HN 0.416 nan 8.150 nan 0.000 0.499 106 P HA 0.075 nan 4.420 nan 0.000 0.269 106 P C -0.626 176.841 177.300 0.277 0.000 1.215 106 P CA 0.057 63.328 63.100 0.285 0.000 0.780 106 P CB 0.138 32.058 31.700 0.367 0.000 0.898 107 N N -1.353 117.489 118.700 0.236 0.000 2.681 107 N HA -0.116 4.626 4.740 0.002 0.000 0.259 107 N C -0.960 174.627 175.510 0.130 0.000 1.066 107 N CA 0.538 53.681 53.050 0.154 0.000 0.717 107 N CB -1.605 36.930 38.487 0.080 0.000 0.885 107 N HN 0.143 nan 8.380 nan 0.000 0.547 108 V N 0.623 120.621 119.914 0.140 0.000 2.581 108 V HA 0.537 4.658 4.120 0.002 0.000 0.303 108 V C 0.596 176.757 176.094 0.112 0.000 1.041 108 V CA -0.277 62.097 62.300 0.124 0.000 0.907 108 V CB 2.378 34.283 31.823 0.136 0.000 0.994 108 V HN 0.283 nan 8.190 nan 0.000 0.442 109 T N 5.552 120.162 114.554 0.092 0.000 2.841 109 T HA 0.686 5.037 4.350 0.002 0.000 0.285 109 T C -0.913 173.841 174.700 0.090 0.000 0.991 109 T CA -0.319 61.835 62.100 0.090 0.000 0.966 109 T CB 1.179 70.085 68.868 0.064 0.000 0.962 109 T HN 0.235 nan 8.240 nan 0.000 0.438 110 L N 2.533 123.817 121.223 0.102 0.000 2.341 110 L HA 0.737 5.078 4.340 0.002 0.000 0.278 110 L C 0.013 176.943 176.870 0.100 0.000 1.005 110 L CA -0.260 54.637 54.840 0.095 0.000 0.818 110 L CB 2.144 44.258 42.059 0.091 0.000 1.259 110 L HN 0.631 nan 8.230 nan 0.000 0.418 111 S N 1.239 116.995 115.700 0.094 0.000 2.736 111 S HA 0.376 4.847 4.470 0.002 0.000 0.285 111 S C 0.668 175.333 174.600 0.109 0.000 1.163 111 S CA -0.528 57.728 58.200 0.095 0.000 1.025 111 S CB 1.205 64.448 63.200 0.072 0.000 1.030 111 S HN 0.438 nan 8.310 nan 0.000 0.486 112 V N 2.513 122.503 119.914 0.126 0.000 2.871 112 V HA 0.225 4.347 4.120 0.002 0.000 0.256 112 V C 0.914 177.099 176.094 0.152 0.000 1.082 112 V CA 0.919 63.322 62.300 0.171 0.000 1.105 112 V CB -1.021 30.915 31.823 0.187 0.000 0.713 112 V HN 0.715 nan 8.190 nan 0.000 0.473 113 T N 1.136 115.720 114.554 0.051 0.000 2.909 113 T HA 0.717 5.068 4.350 0.002 0.000 0.286 113 T C 0.178 174.691 174.700 -0.312 0.000 1.002 113 T CA 0.447 62.469 62.100 -0.130 0.000 1.074 113 T CB 1.322 70.113 68.868 -0.128 0.000 0.984 113 T HN 0.785 nan 8.240 nan 0.000 0.495 114 G N 0.859 109.178 108.800 -0.800 0.000 2.682 114 G HA2 0.584 4.545 3.960 0.002 0.000 0.290 114 G HA3 0.584 4.545 3.960 0.002 0.000 0.290 114 G C -1.871 172.223 174.900 -1.343 0.000 1.425 114 G CA -0.664 43.902 45.100 -0.890 0.000 0.807 114 G HN 0.679 nan 8.290 nan 0.000 0.482 115 H N -0.387 118.438 119.070 -0.408 0.000 2.679 115 H HA 0.443 5.000 4.556 0.002 0.000 0.367 115 H C -2.277 173.199 175.328 0.246 0.000 1.162 115 H CA -1.303 54.670 56.048 -0.125 0.000 1.181 115 H CB 2.145 31.866 29.762 -0.067 0.000 1.693 115 H HN 0.185 nan 8.280 nan 0.000 0.538 116 P HA -0.038 nan 4.420 nan 0.000 0.268 116 P C 1.158 178.602 177.300 0.240 0.000 1.204 116 P CA -0.005 63.298 63.100 0.338 0.000 0.768 116 P CB 1.044 32.887 31.700 0.239 0.000 0.842 117 V N 2.010 122.046 119.914 0.203 0.000 2.407 117 V HA -0.184 3.937 4.120 0.002 0.000 0.248 117 V C 1.361 177.523 176.094 0.113 0.000 1.055 117 V CA 1.504 63.890 62.300 0.144 0.000 1.049 117 V CB -1.112 30.782 31.823 0.117 0.000 0.662 117 V HN 0.654 nan 8.190 nan 0.000 0.455 118 H N 0.223 119.331 119.070 0.063 0.000 2.899 118 H HA 0.016 4.573 4.556 0.002 0.000 0.303 118 H C 1.584 176.913 175.328 0.001 0.000 1.042 118 H CA 0.409 56.467 56.048 0.016 0.000 1.479 118 H CB 0.803 30.543 29.762 -0.036 0.000 1.493 118 H HN 0.657 nan 8.280 nan 0.000 0.534 119 H N 2.300 121.283 119.070 -0.146 0.000 2.489 119 H HA -0.099 4.458 4.556 0.002 0.000 0.293 119 H C 1.526 176.910 175.328 0.093 0.000 1.066 119 H CA 1.681 57.710 56.048 -0.031 0.000 1.305 119 H CB 0.170 29.873 29.762 -0.098 0.000 1.386 119 H HN 0.619 nan 8.280 nan 0.000 0.551 120 E N -0.416 119.633 120.200 -0.251 0.000 2.358 120 E HA 0.020 4.371 4.350 0.002 0.000 0.195 120 E C 0.918 177.526 176.600 0.013 0.000 1.010 120 E CA 0.139 56.473 56.400 -0.109 0.000 0.856 120 E CB 0.150 29.788 29.700 -0.103 0.000 0.795 120 E HN 0.375 nan 8.360 nan 0.000 0.504 121 L N 0.302 121.567 121.223 0.070 0.000 2.592 121 L HA 0.107 4.449 4.340 0.002 0.000 0.227 121 L C 0.992 177.904 176.870 0.070 0.000 1.127 121 L CA 0.750 55.625 54.840 0.058 0.000 0.884 121 L CB 0.202 42.309 42.059 0.081 0.000 1.065 121 L HN 0.048 nan 8.230 nan 0.000 0.457 122 R N -2.790 117.751 120.500 0.069 0.000 2.642 122 R HA 0.234 4.575 4.340 0.002 0.000 0.435 122 R C 1.118 177.432 176.300 0.024 0.000 1.046 122 R CA -0.293 55.837 56.100 0.051 0.000 1.103 122 R CB -0.176 30.153 30.300 0.050 0.000 1.425 122 R HN -0.070 nan 8.270 nan 0.000 0.586 123 K N 1.414 121.836 120.400 0.038 0.000 2.160 123 K HA -0.125 4.196 4.320 0.002 0.000 0.206 123 K C -0.010 176.596 176.600 0.011 0.000 1.047 123 K CA 1.754 58.063 56.287 0.036 0.000 0.930 123 K CB -0.056 32.469 32.500 0.043 0.000 0.720 123 K HN 0.436 nan 8.250 nan 0.000 0.450 124 N N -0.538 118.166 118.700 0.006 0.000 2.538 124 N HA 0.159 4.900 4.740 0.002 0.000 0.291 124 N C -0.202 175.300 175.510 -0.014 0.000 1.323 124 N CA 0.133 53.181 53.050 -0.003 0.000 0.934 124 N CB 1.429 39.919 38.487 0.005 0.000 1.255 124 N HN 0.134 nan 8.380 nan 0.000 0.509 125 G N 0.627 109.410 108.800 -0.028 0.000 2.295 125 G HA2 -0.325 3.636 3.960 0.002 0.000 0.287 125 G HA3 -0.325 3.636 3.960 0.002 0.000 0.287 125 G C -0.241 174.658 174.900 -0.002 0.000 1.055 125 G CA -0.018 45.065 45.100 -0.029 0.000 0.922 125 G HN 0.402 nan 8.290 nan 0.000 0.503 126 E N -0.284 119.920 120.200 0.008 0.000 2.383 126 E HA 0.665 5.016 4.350 0.002 0.000 0.264 126 E C 1.141 177.716 176.600 -0.042 0.000 1.050 126 E CA 0.498 56.871 56.400 -0.046 0.000 0.896 126 E CB 0.476 30.182 29.700 0.010 0.000 0.982 126 E HN 0.681 nan 8.360 nan 0.000 0.424 127 M N 0.656 120.054 119.600 -0.338 0.000 2.721 127 M HA 0.577 5.059 4.480 0.002 0.000 0.271 127 M C -1.543 174.538 176.300 -0.365 0.000 1.259 127 M CA -1.173 53.836 55.300 -0.486 0.000 0.835 127 M CB 1.713 33.864 32.600 -0.748 0.000 1.689 127 M HN 0.452 nan 8.290 nan 0.000 0.470 128 Y N -1.792 118.398 120.300 -0.184 0.000 2.545 128 Y HA 0.892 5.443 4.550 0.002 0.000 0.348 128 Y C -1.206 174.689 175.900 -0.009 0.000 1.002 128 Y CA -1.077 57.009 58.100 -0.024 0.000 1.039 128 Y CB 1.820 40.307 38.460 0.045 0.000 1.271 128 Y HN 0.715 nan 8.280 nan 0.000 0.467 129 S N 2.331 118.048 115.700 0.028 0.000 2.594 129 S HA 0.675 5.147 4.470 0.002 0.000 0.296 129 S C -1.717 172.714 174.600 -0.281 0.000 1.124 129 S CA -0.637 57.555 58.200 -0.014 0.000 1.011 129 S CB 0.371 63.610 63.200 0.065 0.000 1.016 129 S HN 0.550 nan 8.310 nan 0.000 0.485 130 F N 3.385 123.497 119.950 0.269 0.000 2.499 130 F HA 0.402 4.930 4.527 0.002 0.000 0.333 130 F C -2.370 173.558 175.800 0.213 0.000 1.138 130 F CA -2.103 56.041 58.000 0.241 0.000 0.945 130 F CB 1.745 40.859 39.000 0.190 0.000 1.181 130 F HN 0.311 nan 8.300 nan 0.000 0.435 131 P HA -0.025 nan 4.420 nan 0.000 0.264 131 P C -0.514 176.869 177.300 0.137 0.000 1.173 131 P CA 0.671 63.870 63.100 0.165 0.000 0.761 131 P CB 0.608 32.346 31.700 0.064 0.000 0.794 132 I N 2.359 122.977 120.570 0.080 0.000 2.441 132 I HA 0.283 4.454 4.170 0.002 0.000 0.295 132 I C 0.071 176.203 176.117 0.026 0.000 0.994 132 I CA -0.137 61.203 61.300 0.066 0.000 1.144 132 I CB 1.793 39.834 38.000 0.069 0.000 1.314 132 I HN 0.170 nan 8.210 nan 0.000 0.445 133 T N 6.823 121.392 114.554 0.024 0.000 2.809 133 T HA 0.583 4.934 4.350 0.002 0.000 0.284 133 T C -0.299 174.411 174.700 0.016 0.000 0.992 133 T CA -0.315 61.788 62.100 0.006 0.000 0.957 133 T CB 0.925 69.794 68.868 0.002 0.000 0.942 133 T HN 0.228 nan 8.240 nan 0.000 0.439 134 I N 2.891 123.469 120.570 0.013 0.000 2.355 134 I HA 0.443 4.614 4.170 0.002 0.000 0.288 134 I C 1.262 177.399 176.117 0.032 0.000 0.999 134 I CA -0.610 60.709 61.300 0.032 0.000 1.163 134 I CB 1.301 39.329 38.000 0.047 0.000 1.316 134 I HN 0.754 nan 8.210 nan 0.000 0.454 135 G N 5.329 114.151 108.800 0.037 0.000 2.647 135 G HA2 0.039 4.000 3.960 0.002 0.000 0.271 135 G HA3 0.039 4.000 3.960 0.002 0.000 0.271 135 G C 0.114 175.045 174.900 0.052 0.000 1.300 135 G CA -0.465 44.657 45.100 0.037 0.000 0.997 135 G HN 0.588 nan 8.290 nan 0.000 0.533 136 N N -0.174 118.555 118.700 0.048 0.000 2.467 136 N HA 0.043 4.785 4.740 0.002 0.000 0.262 136 N C 0.321 175.874 175.510 0.071 0.000 1.234 136 N CA 0.068 53.152 53.050 0.057 0.000 0.952 136 N CB 0.164 38.676 38.487 0.043 0.000 1.158 136 N HN 0.575 nan 8.380 nan 0.000 0.463 137 N N -1.823 116.926 118.700 0.081 0.000 2.714 137 N HA -0.177 4.564 4.740 0.002 0.000 0.252 137 N C -1.234 174.347 175.510 0.119 0.000 1.014 137 N CA 0.119 53.222 53.050 0.088 0.000 0.735 137 N CB -1.033 37.493 38.487 0.065 0.000 0.924 137 N HN 0.154 nan 8.380 nan 0.000 0.540 138 V N 0.377 120.377 119.914 0.143 0.000 2.483 138 V HA 0.490 4.611 4.120 0.002 0.000 0.295 138 V C -0.169 176.085 176.094 0.267 0.000 1.035 138 V CA -0.581 61.823 62.300 0.173 0.000 0.896 138 V CB 1.235 33.139 31.823 0.135 0.000 0.986 138 V HN 0.419 nan 8.190 nan 0.000 0.447 139 W N 7.238 128.573 121.300 0.059 0.000 2.362 139 W HA 0.661 5.322 4.660 0.002 0.000 0.316 139 W C -1.000 175.559 176.519 0.067 0.000 1.024 139 W CA -1.651 55.730 57.345 0.060 0.000 1.270 139 W CB 0.819 30.308 29.460 0.049 0.000 1.273 139 W HN 0.393 nan 8.180 nan 0.000 0.424 140 I N 6.821 127.439 120.570 0.080 0.000 2.331 140 I HA 0.409 4.581 4.170 0.002 0.000 0.292 140 I C 1.305 177.293 176.117 -0.215 0.000 0.998 140 I CA -0.586 60.654 61.300 -0.100 0.000 1.267 140 I CB 0.755 38.787 38.000 0.053 0.000 1.386 140 I HN 0.566 nan 8.210 nan 0.000 0.476 141 G N 3.883 112.453 108.800 -0.383 0.000 2.653 141 G HA2 0.184 4.146 3.960 0.002 0.000 0.265 141 G HA3 0.184 4.146 3.960 0.002 0.000 0.265 141 G C -0.100 174.791 174.900 -0.014 0.000 1.237 141 G CA -0.383 44.553 45.100 -0.274 0.000 0.946 141 G HN 0.547 nan 8.290 nan 0.000 0.522 142 S N -0.703 115.024 115.700 0.045 0.000 2.572 142 S HA 0.179 4.650 4.470 0.002 0.000 0.279 142 S C 0.593 175.306 174.600 0.188 0.000 1.341 142 S CA 0.033 58.312 58.200 0.131 0.000 1.043 142 S CB -0.060 63.184 63.200 0.072 0.000 0.887 142 S HN 0.724 nan 8.310 nan 0.000 0.516 143 H N -1.600 117.507 119.070 0.061 0.000 2.861 143 H HA -0.151 4.406 4.556 0.002 0.000 0.289 143 H C -0.112 175.237 175.328 0.036 0.000 1.176 143 H CA -0.014 56.064 56.048 0.050 0.000 1.146 143 H CB -1.748 28.039 29.762 0.042 0.000 1.330 143 H HN 0.180 nan 8.280 nan 0.000 0.379 144 V N 1.065 121.060 119.914 0.136 0.000 2.834 144 V HA 0.265 4.386 4.120 0.002 0.000 0.301 144 V C 0.713 176.850 176.094 0.072 0.000 1.066 144 V CA -0.222 62.124 62.300 0.078 0.000 1.052 144 V CB 2.041 33.888 31.823 0.040 0.000 1.021 144 V HN 0.077 nan 8.190 nan 0.000 0.480 145 V N 5.043 124.992 119.914 0.058 0.000 2.531 145 V HA 0.502 4.623 4.120 0.002 0.000 0.301 145 V C -0.499 175.628 176.094 0.056 0.000 1.034 145 V CA -0.403 61.931 62.300 0.057 0.000 0.865 145 V CB 1.796 33.649 31.823 0.051 0.000 0.995 145 V HN 0.635 nan 8.190 nan 0.000 0.424 146 I N 4.544 125.152 120.570 0.064 0.000 2.355 146 I HA 0.388 4.560 4.170 0.002 0.000 0.288 146 I C 0.337 176.498 176.117 0.074 0.000 0.999 146 I CA -0.009 61.329 61.300 0.064 0.000 1.163 146 I CB 1.362 39.401 38.000 0.066 0.000 1.316 146 I HN 0.626 nan 8.210 nan 0.000 0.454 147 N N 6.783 125.528 118.700 0.076 0.000 2.413 147 N HA 0.354 5.095 4.740 0.002 0.000 0.266 147 N C -2.505 173.078 175.510 0.121 0.000 1.238 147 N CA -1.320 51.787 53.050 0.095 0.000 0.972 147 N CB 0.593 39.136 38.487 0.092 0.000 1.210 147 N HN 0.247 nan 8.380 nan 0.000 0.547 148 P HA -0.023 nan 4.420 nan 0.000 0.266 148 P C 0.554 177.977 177.300 0.204 0.000 1.193 148 P CA 0.790 64.039 63.100 0.248 0.000 0.770 148 P CB 0.303 32.246 31.700 0.404 0.000 0.836 149 G N 0.560 109.509 108.800 0.247 0.000 2.205 149 G HA2 -0.280 3.681 3.960 0.002 0.000 0.269 149 G HA3 -0.280 3.681 3.960 0.002 0.000 0.269 149 G C 0.302 175.246 174.900 0.073 0.000 0.977 149 G CA 0.282 45.472 45.100 0.150 0.000 0.652 149 G HN 0.544 nan 8.290 nan 0.000 0.539 150 V N 0.760 120.719 119.914 0.075 0.000 2.872 150 V HA 0.472 4.593 4.120 0.002 0.000 0.307 150 V C 0.839 176.960 176.094 0.045 0.000 1.072 150 V CA 1.024 63.353 62.300 0.049 0.000 1.148 150 V CB 1.483 33.338 31.823 0.052 0.000 0.954 150 V HN 0.301 nan 8.190 nan 0.000 0.490 151 T N 5.547 120.120 114.554 0.031 0.000 2.881 151 T HA 0.509 4.860 4.350 0.002 0.000 0.291 151 T C -0.584 174.132 174.700 0.026 0.000 0.990 151 T CA -0.287 61.830 62.100 0.027 0.000 0.976 151 T CB 0.703 69.583 68.868 0.020 0.000 0.970 151 T HN 0.315 nan 8.240 nan 0.000 0.438 152 I N 3.099 123.687 120.570 0.030 0.000 2.336 152 I HA 0.421 4.592 4.170 0.002 0.000 0.292 152 I C 1.181 177.317 176.117 0.031 0.000 0.991 152 I CA -0.555 60.764 61.300 0.032 0.000 1.227 152 I CB 0.893 38.917 38.000 0.040 0.000 1.366 152 I HN 0.664 nan 8.210 nan 0.000 0.466 153 G N 4.634 113.451 108.800 0.029 0.000 2.572 153 G HA2 0.209 4.170 3.960 0.002 0.000 0.261 153 G HA3 0.209 4.170 3.960 0.002 0.000 0.261 153 G C -0.232 174.691 174.900 0.037 0.000 1.197 153 G CA -0.423 44.694 45.100 0.028 0.000 0.870 153 G HN 0.562 nan 8.290 nan 0.000 0.548 154 D N -0.421 120.001 120.400 0.035 0.000 2.478 154 D HA -0.029 4.612 4.640 0.002 0.000 0.234 154 D C 1.107 177.437 176.300 0.050 0.000 1.154 154 D CA 0.794 54.820 54.000 0.043 0.000 0.874 154 D CB 0.279 41.100 40.800 0.034 0.000 1.198 154 D HN 0.599 nan 8.370 nan 0.000 0.455 155 N N -1.009 117.729 118.700 0.063 0.000 2.857 155 N HA -0.205 4.536 4.740 0.002 0.000 0.242 155 N C -0.479 175.083 175.510 0.085 0.000 0.983 155 N CA 0.778 53.873 53.050 0.074 0.000 0.934 155 N CB -0.637 37.885 38.487 0.057 0.000 1.115 155 N HN 0.175 nan 8.380 nan 0.000 0.593 156 S N 0.111 115.857 115.700 0.077 0.000 2.603 156 S HA 0.497 4.968 4.470 0.002 0.000 0.268 156 S C 0.274 174.927 174.600 0.088 0.000 1.317 156 S CA -0.535 57.707 58.200 0.069 0.000 1.012 156 S CB 1.871 65.098 63.200 0.046 0.000 0.926 156 S HN 0.123 nan 8.310 nan 0.000 0.539 157 V N 3.759 123.710 119.914 0.061 0.000 2.487 157 V HA 0.406 4.527 4.120 0.002 0.000 0.298 157 V C -0.715 175.328 176.094 -0.085 0.000 1.028 157 V CA -0.732 61.579 62.300 0.019 0.000 0.860 157 V CB 1.518 33.384 31.823 0.073 0.000 0.991 157 V HN 0.646 nan 8.190 nan 0.000 0.427 158 I N 4.142 124.611 120.570 -0.168 0.000 2.312 158 I HA 0.423 4.595 4.170 0.002 0.000 0.290 158 I C 1.051 177.004 176.117 -0.274 0.000 1.008 158 I CA -0.122 61.083 61.300 -0.158 0.000 1.226 158 I CB 0.957 38.900 38.000 -0.094 0.000 1.371 158 I HN 0.701 nan 8.210 nan 0.000 0.468 159 G N 4.540 113.219 108.800 -0.200 0.000 2.554 159 G HA2 0.372 4.333 3.960 0.002 0.000 0.238 159 G HA3 0.372 4.333 3.960 0.002 0.000 0.238 159 G C 0.281 175.085 174.900 -0.160 0.000 1.259 159 G CA -0.330 44.646 45.100 -0.207 0.000 0.843 159 G HN 0.843 nan 8.290 nan 0.000 0.582 160 A N 0.118 122.849 122.820 -0.148 0.000 2.540 160 A HA 0.522 4.843 4.320 0.002 0.000 0.239 160 A C 1.721 179.287 177.584 -0.029 0.000 1.061 160 A CA 1.184 53.174 52.037 -0.078 0.000 0.758 160 A CB -0.264 18.698 19.000 -0.063 0.000 0.991 160 A HN 2.617 nan 8.150 nan 0.000 0.502 161 G N 1.488 110.300 108.800 0.021 0.000 2.184 161 G HA2 -0.237 3.724 3.960 0.002 0.000 0.264 161 G HA3 -0.237 3.724 3.960 0.002 0.000 0.264 161 G C 0.556 175.479 174.900 0.038 0.000 0.975 161 G CA 0.700 45.832 45.100 0.054 0.000 0.642 161 G HN 1.852 nan 8.290 nan 0.000 0.536 162 S N 0.535 116.242 115.700 0.013 0.000 2.593 162 S HA 0.674 5.146 4.470 0.002 0.000 0.269 162 S C 0.191 174.806 174.600 0.025 0.000 1.334 162 S CA -0.416 57.790 58.200 0.011 0.000 1.015 162 S CB 1.814 65.008 63.200 -0.009 0.000 0.912 162 S HN 0.369 nan 8.310 nan 0.000 0.541 163 I N 2.309 122.894 120.570 0.025 0.000 2.382 163 I HA 0.277 4.448 4.170 0.002 0.000 0.285 163 I C -0.593 175.540 176.117 0.028 0.000 1.007 163 I CA -0.809 60.510 61.300 0.032 0.000 1.142 163 I CB 1.008 39.028 38.000 0.034 0.000 1.289 163 I HN 0.411 nan 8.210 nan 0.000 0.453 164 V N 6.637 126.570 119.914 0.031 0.000 2.364 164 V HA 0.288 4.409 4.120 0.002 0.000 0.272 164 V C 1.184 177.300 176.094 0.036 0.000 1.036 164 V CA -0.126 62.191 62.300 0.029 0.000 0.880 164 V CB 1.033 32.873 31.823 0.028 0.000 0.991 164 V HN 0.897 nan 8.190 nan 0.000 0.460 165 T N 1.065 115.637 114.554 0.030 0.000 2.975 165 T HA 0.357 4.708 4.350 0.002 0.000 0.257 165 T C 0.399 175.111 174.700 0.019 0.000 1.003 165 T CA -0.153 61.966 62.100 0.032 0.000 0.932 165 T CB 0.338 69.224 68.868 0.031 0.000 1.087 165 T HN 0.470 nan 8.240 nan 0.000 0.512 166 K N 1.328 121.736 120.400 0.014 0.000 2.426 166 K HA 0.491 4.812 4.320 0.002 0.000 0.251 166 K C -1.462 175.142 176.600 0.008 0.000 0.941 166 K CA -0.980 55.309 56.287 0.004 0.000 0.808 166 K CB 1.612 34.112 32.500 -0.000 0.000 1.265 166 K HN -0.038 nan 8.250 nan 0.000 0.432 167 D N 1.433 121.835 120.400 0.004 0.000 2.515 167 D HA -0.031 4.610 4.640 0.002 0.000 0.232 167 D C -0.198 176.108 176.300 0.009 0.000 1.157 167 D CA 0.587 54.592 54.000 0.008 0.000 0.871 167 D CB 0.422 41.224 40.800 0.004 0.000 1.200 167 D HN 0.188 nan 8.370 nan 0.000 0.466 168 I N 3.567 124.144 120.570 0.013 0.000 2.389 168 I HA 0.228 4.399 4.170 0.002 0.000 0.288 168 I C -2.091 174.035 176.117 0.014 0.000 0.999 168 I CA -2.389 58.918 61.300 0.013 0.000 1.129 168 I CB 1.345 39.354 38.000 0.014 0.000 1.288 168 I HN 0.079 nan 8.210 nan 0.000 0.444 169 P HA 0.248 nan 4.420 nan 0.000 0.272 169 P C -2.704 174.607 177.300 0.019 0.000 1.240 169 P CA -1.198 61.910 63.100 0.013 0.000 0.791 169 P CB -0.338 31.369 31.700 0.011 0.000 0.978 170 P HA 0.101 nan 4.420 nan 0.000 0.274 170 P C -0.341 176.976 177.300 0.027 0.000 1.256 170 P CA -0.127 62.988 63.100 0.026 0.000 0.795 170 P CB -0.208 31.506 31.700 0.024 0.000 1.038 171 N N -3.046 115.674 118.700 0.034 0.000 2.725 171 N HA -0.126 4.615 4.740 0.002 0.000 0.249 171 N C -0.116 175.415 175.510 0.035 0.000 1.103 171 N CA 0.809 53.880 53.050 0.036 0.000 0.707 171 N CB -1.632 36.872 38.487 0.028 0.000 1.043 171 N HN 0.360 nan 8.380 nan 0.000 0.553 172 V N -4.707 115.228 119.914 0.035 0.000 3.074 172 V HA 0.844 4.965 4.120 0.002 0.000 0.314 172 V C 0.249 176.362 176.094 0.032 0.000 1.117 172 V CA -0.994 61.324 62.300 0.030 0.000 1.014 172 V CB 2.381 34.215 31.823 0.020 0.000 1.057 172 V HN -0.188 nan 8.190 nan 0.000 0.438 173 V N 2.013 121.942 119.914 0.025 0.000 2.370 173 V HA 0.871 4.992 4.120 0.002 0.000 0.283 173 V C 0.493 176.587 176.094 -0.001 0.000 1.023 173 V CA 0.354 62.663 62.300 0.015 0.000 0.857 173 V CB 0.858 32.695 31.823 0.024 0.000 0.985 173 V HN 1.427 nan 8.190 nan 0.000 0.443 174 A N 4.109 126.919 122.820 -0.017 0.000 2.413 174 A HA 1.071 5.392 4.320 0.002 0.000 0.307 174 A C -0.315 177.249 177.584 -0.032 0.000 1.087 174 A CA -0.012 52.015 52.037 -0.017 0.000 0.750 174 A CB 2.059 21.053 19.000 -0.010 0.000 1.296 174 A HN 1.642 nan 8.150 nan 0.000 0.423 175 A N -0.306 122.501 122.820 -0.022 0.000 2.511 175 A HA 1.004 5.326 4.320 0.002 0.000 0.293 175 A C 0.139 177.717 177.584 -0.011 0.000 1.098 175 A CA 0.263 52.285 52.037 -0.025 0.000 0.643 175 A CB 0.231 19.212 19.000 -0.032 0.000 1.302 175 A HN 2.967 nan 8.150 nan 0.000 0.446 176 G N -2.325 106.470 108.800 -0.007 0.000 2.592 176 G HA2 0.441 4.402 3.960 0.002 0.000 0.684 176 G HA3 0.441 4.402 3.960 0.002 0.000 0.684 176 G C -1.000 173.904 174.900 0.008 0.000 1.291 176 G CA -0.176 44.925 45.100 0.001 0.000 0.891 176 G HN 1.901 nan 8.290 nan 0.000 0.544 177 V N 2.762 122.683 119.914 0.011 0.000 2.380 177 V HA 0.535 4.656 4.120 0.002 0.000 0.272 177 V C -1.298 174.805 176.094 0.015 0.000 1.011 177 V CA -0.629 61.681 62.300 0.017 0.000 0.826 177 V CB 0.835 32.671 31.823 0.020 0.000 1.040 177 V HN 0.914 nan 8.190 nan 0.000 0.441 178 P HA 0.362 nan 4.420 nan 0.000 0.278 178 P C -0.042 177.264 177.300 0.010 0.000 1.258 178 P CA -0.520 62.589 63.100 0.015 0.000 0.811 178 P CB 0.928 32.638 31.700 0.016 0.000 1.063 179 C N 1.900 121.207 119.300 0.010 0.000 2.611 179 C HA 0.267 4.728 4.460 0.002 0.000 0.416 179 C C 0.615 175.607 174.990 0.004 0.000 1.366 179 C CA -0.073 58.948 59.018 0.005 0.000 1.761 179 C CB -1.310 26.433 27.740 0.005 0.000 2.619 179 C HN 0.575 nan 8.230 nan 0.000 0.606 180 R N 4.263 124.764 120.500 0.000 0.000 2.668 180 R HA 0.516 4.857 4.340 0.002 0.000 0.272 180 R C -1.664 174.636 176.300 -0.001 0.000 1.019 180 R CA -0.877 55.224 56.100 0.001 0.000 0.894 180 R CB 0.646 30.946 30.300 0.001 0.000 1.228 180 R HN 0.380 nan 8.270 nan 0.000 0.460 181 V N 3.455 123.369 119.914 0.001 0.000 2.450 181 V HA -0.004 4.117 4.120 0.002 0.000 0.281 181 V C 1.670 177.765 176.094 0.001 0.000 1.019 181 V CA 0.247 62.548 62.300 0.002 0.000 1.062 181 V CB 0.268 32.094 31.823 0.004 0.000 0.979 181 V HN 0.815 nan 8.190 nan 0.000 0.477 182 I N 3.358 123.928 120.570 0.000 0.000 3.462 182 I HA 0.356 4.527 4.170 0.002 0.000 0.290 182 I C 0.806 176.924 176.117 0.001 0.000 1.236 182 I CA 0.320 61.619 61.300 -0.000 0.000 1.418 182 I CB 0.048 38.046 38.000 -0.002 0.000 1.102 182 I HN 0.749 nan 8.210 nan 0.000 0.441 183 R N 0.586 121.089 120.500 0.005 0.000 3.033 183 R HA 0.351 4.692 4.340 0.002 0.000 0.284 183 R C -1.400 174.907 176.300 0.013 0.000 0.997 183 R CA -0.799 55.305 56.100 0.007 0.000 0.851 183 R CB 0.568 30.871 30.300 0.005 0.000 1.297 183 R HN 0.129 nan 8.270 nan 0.000 0.518 184 E N 1.576 121.783 120.200 0.013 0.000 2.319 184 E HA 0.382 4.733 4.350 0.002 0.000 0.268 184 E C -0.759 175.855 176.600 0.023 0.000 1.050 184 E CA -0.719 55.691 56.400 0.017 0.000 0.878 184 E CB 1.096 30.804 29.700 0.014 0.000 1.066 184 E HN 0.458 nan 8.360 nan 0.000 0.406 185 I N 5.104 125.692 120.570 0.031 0.000 2.337 185 I HA 0.169 4.340 4.170 0.002 0.000 0.291 185 I C 0.552 176.686 176.117 0.028 0.000 1.046 185 I CA -0.125 61.199 61.300 0.039 0.000 1.324 185 I CB 0.176 38.209 38.000 0.054 0.000 1.409 185 I HN 0.601 nan 8.210 nan 0.000 0.494 186 N N 4.431 123.145 118.700 0.023 0.000 3.178 186 N HA 0.277 5.018 4.740 0.002 0.000 0.352 186 N C -0.088 175.425 175.510 0.004 0.000 1.423 186 N CA -0.822 52.237 53.050 0.014 0.000 0.698 186 N CB 0.753 39.248 38.487 0.013 0.000 1.400 186 N HN 0.379 nan 8.380 nan 0.000 0.586 187 D N -0.501 119.898 120.400 -0.001 0.000 2.317 187 D HA -0.024 4.617 4.640 0.002 0.000 0.211 187 D C 1.579 177.853 176.300 -0.043 0.000 0.966 187 D CA 0.273 54.250 54.000 -0.038 0.000 0.876 187 D CB 0.264 41.062 40.800 -0.004 0.000 0.927 187 D HN 0.362 nan 8.370 nan 0.000 0.519 188 R N 1.193 121.714 120.500 0.035 0.000 2.148 188 R HA -0.089 4.252 4.340 0.002 0.000 0.227 188 R C 0.663 177.026 176.300 0.105 0.000 1.103 188 R CA 0.802 56.956 56.100 0.091 0.000 0.983 188 R CB 0.120 30.425 30.300 0.008 0.000 0.874 188 R HN 0.141 nan 8.270 nan 0.000 0.451 189 D N -0.255 120.179 120.400 0.058 0.000 2.349 189 D HA -0.042 4.599 4.640 0.002 0.000 0.224 189 D C 1.123 177.461 176.300 0.064 0.000 1.029 189 D CA 0.506 54.563 54.000 0.094 0.000 0.879 189 D CB 0.303 41.153 40.800 0.084 0.000 0.906 189 D HN 0.175 nan 8.370 nan 0.000 0.528 190 K N -0.656 119.706 120.400 -0.064 0.000 2.356 190 K HA 0.043 4.364 4.320 0.002 0.000 0.195 190 K C 1.110 177.607 176.600 -0.171 0.000 1.037 190 K CA 0.339 56.524 56.287 -0.170 0.000 1.014 190 K CB 0.437 32.732 32.500 -0.342 0.000 0.815 190 K HN 0.225 nan 8.250 nan 0.000 0.507 191 H N -2.495 116.687 119.070 0.187 0.000 2.426 191 H HA 0.106 4.664 4.556 0.002 0.000 0.286 191 H C -0.384 175.070 175.328 0.209 0.000 0.990 191 H CA -0.101 56.070 56.048 0.205 0.000 1.237 191 H CB 0.487 30.399 29.762 0.251 0.000 1.466 191 H HN -0.117 nan 8.280 nan 0.000 0.525 192 Y N 2.006 122.404 120.300 0.163 0.000 2.404 192 Y HA 0.038 4.589 4.550 0.002 0.000 0.344 192 Y C 0.098 176.048 175.900 0.084 0.000 0.970 192 Y CA -1.097 57.029 58.100 0.042 0.000 1.180 192 Y CB 0.214 38.681 38.460 0.013 0.000 1.138 192 Y HN 0.291 nan 8.280 nan 0.000 0.510 193 Y N 1.160 121.588 120.300 0.213 0.000 2.436 193 Y HA 0.302 4.853 4.550 0.002 0.000 0.288 193 Y C -0.249 175.826 175.900 0.293 0.000 1.112 193 Y CA -0.695 57.523 58.100 0.197 0.000 1.220 193 Y CB 0.318 38.850 38.460 0.120 0.000 1.073 193 Y HN 0.291 nan 8.280 nan 0.000 0.552 194 F N 1.300 121.218 119.950 -0.053 0.000 2.588 194 F HA 0.466 4.994 4.527 0.002 0.000 0.314 194 F C 0.480 176.323 175.800 0.073 0.000 1.134 194 F CA -1.911 56.133 58.000 0.074 0.000 0.961 194 F CB 1.293 40.371 39.000 0.131 0.000 1.239 194 F HN 0.007 nan 8.300 nan 0.000 0.448 195 K N 1.919 121.891 120.400 -0.712 0.000 1.736 195 K HA -0.311 4.010 4.320 0.002 0.000 0.128 195 K C 0.365 176.932 176.600 -0.054 0.000 0.962 195 K CA 2.645 58.627 56.287 -0.508 0.000 0.319 195 K CB -0.640 31.380 32.500 -0.799 0.000 0.678 195 K HN 0.889 nan 8.250 nan 0.000 0.853 196 D N -0.380 120.038 120.400 0.029 0.000 2.427 196 D HA 0.048 4.689 4.640 0.002 0.000 0.224 196 D C -0.459 175.749 176.300 -0.154 0.000 1.157 196 D CA 0.129 54.159 54.000 0.050 0.000 0.828 196 D CB 0.040 40.817 40.800 -0.040 0.000 0.974 196 D HN 0.202 nan 8.370 nan 0.000 0.498 197 Y N 1.534 121.673 120.300 -0.269 0.000 2.335 197 Y HA 0.425 4.976 4.550 0.002 0.000 0.339 197 Y C 1.062 176.460 175.900 -0.837 0.000 0.987 197 Y CA -0.690 57.152 58.100 -0.430 0.000 1.140 197 Y CB 1.129 39.411 38.460 -0.296 0.000 1.173 197 Y HN -0.075 nan 8.280 nan 0.000 0.486 198 K N 1.497 121.535 120.400 -0.604 0.000 2.098 198 K HA 0.679 5.000 4.320 0.002 0.000 0.258 198 K C -0.434 176.113 176.600 -0.089 0.000 0.973 198 K CA -0.761 55.163 56.287 -0.605 0.000 0.898 198 K CB 1.557 33.637 32.500 -0.699 0.000 1.057 198 K HN 0.614 nan 8.250 nan 0.000 0.447 199 V N 3.540 123.527 119.914 0.123 0.000 2.153 199 V HA 0.136 4.257 4.120 0.002 0.000 0.250 199 V C -0.031 176.142 176.094 0.131 0.000 1.334 199 V CA -0.209 62.258 62.300 0.278 0.000 1.249 199 V CB -1.060 30.948 31.823 0.308 0.000 1.371 199 V HN 0.861 nan 8.190 nan 0.000 0.498 200 E N 4.524 124.773 120.200 0.082 0.000 3.125 200 E HA -0.008 4.344 4.350 0.002 0.000 0.304 200 E C 0.888 177.517 176.600 0.049 0.000 1.207 200 E CA 0.319 56.743 56.400 0.041 0.000 1.303 200 E CB -0.498 29.216 29.700 0.024 0.000 1.075 200 E HN 0.901 nan 8.360 nan 0.000 0.473 201 S N 0.503 116.242 115.700 0.066 0.000 2.571 201 S HA -0.014 4.457 4.470 0.002 0.000 0.298 201 S C 0.313 174.935 174.600 0.036 0.000 1.280 201 S CA -0.364 57.871 58.200 0.058 0.000 1.052 201 S CB 0.833 64.082 63.200 0.081 0.000 0.799 201 S HN 0.202 nan 8.310 nan 0.000 0.501 202 S N 0.000 115.716 115.700 0.026 0.000 2.498 202 S HA 0.000 4.471 4.470 0.002 0.000 0.327 202 S CA 0.000 58.210 58.200 0.016 0.000 1.107 202 S CB 0.000 63.205 63.200 0.009 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517