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 3dmp_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMKQDSRFPN LFILDHPLIQ HKLTHMRDKD TSTRTFRELL REITLLMGYE DATA SEQUENCE ITRNLPITTK RVETPLVEID APVIAGKKLA IVPVLRAGVG MSDGLLELIP DATA SEQUENCE SARVGHIGVY RADDHRPVEY LVRLPDLEDR IFILCDPMVA TGYSAAHAID DATA SEQUENCE VLKRRGVPGE RLMFLALVAA PEGVQVFQDA HPDVKLYVAS LDSHLDDHAY DATA SEQUENCE IVPGLGDAGD RLFG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.675 174.600 0.125 0.000 1.055 0 S CA 0.000 58.265 58.200 0.108 0.000 1.107 0 S CB 0.000 63.246 63.200 0.077 0.000 0.593 1 M N 1.231 120.911 119.600 0.134 0.000 2.395 1 M HA 0.526 5.006 4.480 0.000 0.000 0.307 1 M C -0.930 175.473 176.300 0.172 0.000 1.091 1 M CA -0.512 54.901 55.300 0.188 0.000 0.919 1 M CB 2.276 35.032 32.600 0.261 0.000 1.662 1 M HN 0.333 nan 8.290 nan 0.000 0.440 2 K N 1.698 122.197 120.400 0.166 0.000 2.185 2 K HA 0.618 4.938 4.320 0.000 0.000 0.240 2 K C -0.923 175.738 176.600 0.101 0.000 0.983 2 K CA -0.693 55.663 56.287 0.117 0.000 0.873 2 K CB 2.148 34.701 32.500 0.088 0.000 1.118 2 K HN 0.648 nan 8.250 nan 0.000 0.441 3 Q N 0.545 120.373 119.800 0.046 0.000 2.456 3 Q HA 0.216 4.556 4.340 0.000 0.000 0.283 3 Q C -1.518 174.476 176.000 -0.011 0.000 1.084 3 Q CA -0.804 54.985 55.803 -0.023 0.000 0.801 3 Q CB 2.524 31.216 28.738 -0.076 0.000 1.434 3 Q HN 0.548 nan 8.270 nan 0.000 0.419 4 D N 0.261 120.654 120.400 -0.011 0.000 2.217 4 D HA 0.110 4.750 4.640 0.000 0.000 0.243 4 D C 0.813 177.047 176.300 -0.111 0.000 1.054 4 D CA -0.083 53.906 54.000 -0.019 0.000 0.838 4 D CB 1.631 42.489 40.800 0.098 0.000 1.162 4 D HN 0.653 nan 8.370 nan 0.000 0.472 5 S N 3.813 119.432 115.700 -0.134 0.000 2.440 5 S HA -0.222 4.248 4.470 0.000 0.000 0.240 5 S C 1.566 176.013 174.600 -0.256 0.000 1.014 5 S CA 0.878 58.985 58.200 -0.155 0.000 0.980 5 S CB -0.087 63.039 63.200 -0.124 0.000 0.775 5 S HN 0.544 nan 8.310 nan 0.000 0.499 6 R N -0.195 120.014 120.500 -0.486 0.000 2.153 6 R HA 0.214 4.554 4.340 0.000 0.000 0.218 6 R C -0.500 175.405 176.300 -0.660 0.000 1.072 6 R CA 0.638 56.271 56.100 -0.778 0.000 0.990 6 R CB 0.010 29.435 30.300 -1.459 0.000 0.889 6 R HN 0.455 nan 8.270 nan 0.000 0.452 7 F N 0.717 120.620 119.950 -0.079 0.000 2.564 7 F HA 0.319 4.847 4.527 0.000 0.000 0.368 7 F C -1.749 173.955 175.800 -0.159 0.000 1.127 7 F CA -3.103 54.839 58.000 -0.098 0.000 1.170 7 F CB 1.612 40.550 39.000 -0.104 0.000 1.397 7 F HN -0.187 nan 8.300 nan 0.000 0.493 8 P HA -0.072 nan 4.420 nan 0.000 0.230 8 P C 0.377 177.583 177.300 -0.157 0.000 1.158 8 P CA 1.091 64.150 63.100 -0.068 0.000 0.769 8 P CB 0.502 32.194 31.700 -0.014 0.000 0.807 9 N N -0.854 117.767 118.700 -0.132 0.000 2.238 9 N HA 0.136 4.876 4.740 0.000 0.000 0.235 9 N C -0.256 175.072 175.510 -0.303 0.000 1.209 9 N CA -0.304 52.650 53.050 -0.161 0.000 0.879 9 N CB 0.370 38.908 38.487 0.087 0.000 1.136 9 N HN 0.133 nan 8.380 nan 0.000 0.517 10 L N 0.825 121.795 121.223 -0.421 0.000 2.307 10 L HA 0.545 4.885 4.340 0.000 0.000 0.282 10 L C -1.260 175.212 176.870 -0.664 0.000 1.051 10 L CA -0.245 54.367 54.840 -0.380 0.000 0.804 10 L CB 0.330 42.271 42.059 -0.196 0.000 1.197 10 L HN -0.138 nan 8.230 nan 0.000 0.431 11 F N 5.680 125.557 119.950 -0.121 0.000 2.518 11 F HA 0.505 5.032 4.527 0.000 0.000 0.323 11 F C -0.309 175.539 175.800 0.080 0.000 1.129 11 F CA -0.845 57.153 58.000 -0.004 0.000 0.920 11 F CB 1.484 40.494 39.000 0.017 0.000 1.160 11 F HN 0.148 nan 8.300 nan 0.000 0.440 12 I N 5.074 125.782 120.570 0.229 0.000 2.312 12 I HA 0.274 4.444 4.170 0.000 0.000 0.290 12 I C -0.477 175.757 176.117 0.195 0.000 1.008 12 I CA -0.492 60.910 61.300 0.170 0.000 1.226 12 I CB 1.064 39.128 38.000 0.108 0.000 1.371 12 I HN 0.505 nan 8.210 nan 0.000 0.468 13 L N 6.647 127.983 121.223 0.187 0.000 2.268 13 L HA 0.277 4.617 4.340 0.000 0.000 0.289 13 L C 0.178 177.130 176.870 0.137 0.000 1.064 13 L CA -0.299 54.641 54.840 0.166 0.000 0.824 13 L CB 0.331 42.478 42.059 0.147 0.000 1.202 13 L HN 0.586 nan 8.230 nan 0.000 0.433 14 D N 0.344 120.825 120.400 0.135 0.000 2.696 14 D HA -0.017 4.623 4.640 0.000 0.000 0.269 14 D C 0.564 176.935 176.300 0.118 0.000 1.319 14 D CA -0.482 53.586 54.000 0.113 0.000 0.826 14 D CB -0.056 40.796 40.800 0.086 0.000 1.086 14 D HN 0.343 nan 8.370 nan 0.000 0.481 15 H N 1.776 120.874 119.070 0.048 0.000 3.064 15 H HA -0.009 4.547 4.556 0.000 0.000 0.329 15 H C -1.397 173.950 175.328 0.032 0.000 1.020 15 H CA -0.345 55.723 56.048 0.034 0.000 1.402 15 H CB 1.346 31.124 29.762 0.026 0.000 1.379 15 H HN -0.080 nan 8.280 nan 0.000 0.594 16 P HA -0.172 nan 4.420 nan 0.000 0.217 16 P C 1.743 179.157 177.300 0.190 0.000 1.151 16 P CA 1.270 64.403 63.100 0.055 0.000 0.849 16 P CB 0.192 31.859 31.700 -0.055 0.000 0.787 17 L N -2.040 119.406 121.223 0.372 0.000 2.179 17 L HA -0.072 4.269 4.340 0.000 0.000 0.208 17 L C 2.391 179.342 176.870 0.134 0.000 1.096 17 L CA 0.816 55.772 54.840 0.194 0.000 0.779 17 L CB -0.579 41.530 42.059 0.084 0.000 0.922 17 L HN -0.093 nan 8.230 nan 0.000 0.443 18 I N -0.452 120.191 120.570 0.123 0.000 2.179 18 I HA -0.347 3.823 4.170 0.000 0.000 0.242 18 I C 2.650 178.817 176.117 0.083 0.000 1.088 18 I CA 1.434 62.774 61.300 0.067 0.000 1.357 18 I CB -0.174 37.867 38.000 0.068 0.000 1.051 18 I HN 0.301 nan 8.210 nan 0.000 0.409 19 Q N -0.514 119.356 119.800 0.115 0.000 2.061 19 Q HA -0.323 4.017 4.340 0.000 0.000 0.204 19 Q C 2.166 178.232 176.000 0.110 0.000 0.984 19 Q CA 2.277 58.139 55.803 0.098 0.000 0.846 19 Q CB -0.281 28.517 28.738 0.099 0.000 0.902 19 Q HN 0.575 nan 8.270 nan 0.000 0.421 20 H N 0.469 119.570 119.070 0.053 0.000 2.293 20 H HA -0.070 4.486 4.556 0.000 0.000 0.300 20 H C 1.732 177.102 175.328 0.071 0.000 1.082 20 H CA 1.835 57.923 56.048 0.068 0.000 1.308 20 H CB 0.230 30.013 29.762 0.034 0.000 1.375 20 H HN 0.009 nan 8.280 nan 0.000 0.495 21 K N -0.359 120.069 120.400 0.045 0.000 2.147 21 K HA -0.114 4.206 4.320 0.000 0.000 0.205 21 K C 2.101 178.664 176.600 -0.062 0.000 1.049 21 K CA 1.090 57.343 56.287 -0.057 0.000 0.936 21 K CB -0.122 32.358 32.500 -0.033 0.000 0.722 21 K HN 0.198 nan 8.250 nan 0.000 0.446 22 L N 1.153 122.357 121.223 -0.032 0.000 2.017 22 L HA -0.167 4.173 4.340 0.000 0.000 0.208 22 L C 2.021 178.871 176.870 -0.034 0.000 1.073 22 L CA 1.914 56.728 54.840 -0.043 0.000 0.745 22 L CB -0.778 41.273 42.059 -0.013 0.000 0.894 22 L HN 0.100 nan 8.230 nan 0.000 0.432 23 T N -1.363 113.180 114.554 -0.017 0.000 2.635 23 T HA -0.259 4.091 4.350 0.000 0.000 0.267 23 T C 1.742 176.403 174.700 -0.066 0.000 1.040 23 T CA 1.996 64.072 62.100 -0.040 0.000 1.156 23 T CB -0.485 68.348 68.868 -0.057 0.000 0.863 23 T HN 0.469 nan 8.240 nan 0.000 0.430 24 H N 0.478 119.437 119.070 -0.185 0.000 2.422 24 H HA 0.071 4.627 4.556 0.000 0.000 0.298 24 H C 2.253 177.530 175.328 -0.086 0.000 1.098 24 H CA 1.269 57.232 56.048 -0.141 0.000 1.315 24 H CB -0.356 29.303 29.762 -0.171 0.000 1.382 24 H HN 0.321 nan 8.280 nan 0.000 0.523 25 M N -0.350 119.234 119.600 -0.026 0.000 2.099 25 M HA -0.136 4.344 4.480 0.000 0.000 0.262 25 M C 2.191 178.539 176.300 0.080 0.000 1.067 25 M CA 1.464 56.690 55.300 -0.123 0.000 1.124 25 M CB -0.136 32.236 32.600 -0.381 0.000 1.353 25 M HN 0.187 nan 8.290 nan 0.000 0.410 26 R N 0.191 120.708 120.500 0.028 0.000 2.105 26 R HA -0.108 4.232 4.340 0.000 0.000 0.239 26 R C 0.666 176.988 176.300 0.038 0.000 1.135 26 R CA 0.633 56.760 56.100 0.044 0.000 0.967 26 R CB -0.712 29.588 30.300 -0.000 0.000 0.861 26 R HN 0.320 nan 8.270 nan 0.000 0.442 27 D N 2.094 122.496 120.400 0.004 0.000 2.426 27 D HA -0.083 4.557 4.640 0.000 0.000 0.261 27 D C 0.923 177.232 176.300 0.015 0.000 1.245 27 D CA 0.369 54.355 54.000 -0.023 0.000 0.917 27 D CB 0.697 41.447 40.800 -0.083 0.000 1.123 27 D HN 0.261 nan 8.370 nan 0.000 0.508 28 K N 2.820 123.214 120.400 -0.010 0.000 2.281 28 K HA -0.174 4.146 4.320 0.000 0.000 0.203 28 K C 0.578 177.164 176.600 -0.023 0.000 1.046 28 K CA 0.868 57.140 56.287 -0.025 0.000 0.938 28 K CB 0.237 32.709 32.500 -0.046 0.000 0.737 28 K HN 0.199 nan 8.250 nan 0.000 0.458 29 D N 1.337 121.726 120.400 -0.018 0.000 2.312 29 D HA -0.030 4.611 4.640 0.000 0.000 0.211 29 D C -0.032 176.273 176.300 0.007 0.000 0.964 29 D CA 0.677 54.669 54.000 -0.014 0.000 0.877 29 D CB -0.116 40.671 40.800 -0.021 0.000 0.924 29 D HN 0.156 nan 8.370 nan 0.000 0.515 30 T N 1.926 116.500 114.554 0.034 0.000 2.829 30 T HA 0.077 4.427 4.350 0.000 0.000 0.293 30 T C 0.349 175.095 174.700 0.077 0.000 0.970 30 T CA -0.158 61.988 62.100 0.076 0.000 1.168 30 T CB 0.359 69.307 68.868 0.134 0.000 0.911 30 T HN 0.013 nan 8.240 nan 0.000 0.535 31 S N 3.364 119.101 115.700 0.062 0.000 2.711 31 S HA -0.103 4.367 4.470 0.000 0.000 0.320 31 S C 1.698 176.340 174.600 0.071 0.000 1.240 31 S CA -0.271 57.960 58.200 0.052 0.000 1.034 31 S CB 0.237 63.468 63.200 0.052 0.000 0.741 31 S HN 0.826 nan 8.310 nan 0.000 0.496 32 T N 1.307 115.880 114.554 0.031 0.000 2.977 32 T HA -0.118 4.232 4.350 0.000 0.000 0.271 32 T C 1.934 176.679 174.700 0.075 0.000 1.105 32 T CA 1.339 63.450 62.100 0.018 0.000 1.116 32 T CB -0.266 68.587 68.868 -0.025 0.000 0.878 32 T HN 0.627 nan 8.240 nan 0.000 0.509 33 R N 0.024 120.569 120.500 0.074 0.000 2.051 33 R HA -0.058 4.282 4.340 0.000 0.000 0.225 33 R C 2.282 178.638 176.300 0.092 0.000 1.155 33 R CA 1.924 58.069 56.100 0.075 0.000 0.945 33 R CB -0.904 29.427 30.300 0.053 0.000 0.840 33 R HN 0.260 nan 8.270 nan 0.000 0.432 34 T N 1.241 115.848 114.554 0.089 0.000 2.737 34 T HA -0.199 4.152 4.350 0.000 0.000 0.269 34 T C 1.456 176.209 174.700 0.089 0.000 1.040 34 T CA 1.732 63.877 62.100 0.076 0.000 1.142 34 T CB -0.459 68.455 68.868 0.077 0.000 0.861 34 T HN 0.282 nan 8.240 nan 0.000 0.456 35 F N 1.794 121.739 119.950 -0.009 0.000 2.126 35 F HA -0.150 4.377 4.527 0.000 0.000 0.299 35 F C 2.548 178.332 175.800 -0.027 0.000 1.096 35 F CA 1.372 59.358 58.000 -0.023 0.000 1.255 35 F CB -0.064 38.910 39.000 -0.043 0.000 0.997 35 F HN -0.030 nan 8.300 nan 0.000 0.479 36 R N -0.092 120.526 120.500 0.196 0.000 2.066 36 R HA -0.147 4.193 4.340 0.000 0.000 0.232 36 R C 2.189 178.503 176.300 0.024 0.000 1.131 36 R CA 1.456 57.622 56.100 0.110 0.000 0.955 36 R CB -0.446 29.922 30.300 0.113 0.000 0.851 36 R HN 0.211 nan 8.270 nan 0.000 0.432 37 E N 0.734 120.943 120.200 0.016 0.000 2.049 37 E HA -0.201 4.149 4.350 0.000 0.000 0.198 37 E C 1.986 178.553 176.600 -0.056 0.000 1.007 37 E CA 1.153 57.545 56.400 -0.013 0.000 0.809 37 E CB -0.289 29.407 29.700 -0.007 0.000 0.749 37 E HN 0.113 nan 8.360 nan 0.000 0.450 38 L N 0.927 122.092 121.223 -0.096 0.000 2.083 38 L HA -0.130 4.210 4.340 0.000 0.000 0.209 38 L C 2.416 179.181 176.870 -0.176 0.000 1.083 38 L CA 1.142 55.892 54.840 -0.150 0.000 0.752 38 L CB -1.070 40.867 42.059 -0.205 0.000 0.899 38 L HN 0.185 nan 8.230 nan 0.000 0.433 39 L N -0.480 120.621 121.223 -0.204 0.000 1.989 39 L HA -0.282 4.059 4.340 0.000 0.000 0.211 39 L C 2.825 179.646 176.870 -0.082 0.000 1.071 39 L CA 1.764 56.511 54.840 -0.156 0.000 0.749 39 L CB -0.338 41.660 42.059 -0.103 0.000 0.890 39 L HN 0.339 nan 8.230 nan 0.000 0.431 40 R N -0.037 120.431 120.500 -0.053 0.000 2.081 40 R HA -0.216 4.124 4.340 0.000 0.000 0.235 40 R C 1.976 178.247 176.300 -0.048 0.000 1.131 40 R CA 1.891 57.970 56.100 -0.035 0.000 0.960 40 R CB -0.158 30.133 30.300 -0.016 0.000 0.856 40 R HN 0.501 nan 8.270 nan 0.000 0.436 41 E N 0.298 120.461 120.200 -0.061 0.000 2.046 41 E HA -0.140 4.211 4.350 0.000 0.000 0.190 41 E C 2.128 178.684 176.600 -0.074 0.000 0.982 41 E CA 1.404 57.764 56.400 -0.067 0.000 0.800 41 E CB -0.083 29.574 29.700 -0.071 0.000 0.756 41 E HN 0.374 nan 8.360 nan 0.000 0.449 42 I N 1.144 121.667 120.570 -0.078 0.000 2.208 42 I HA -0.288 3.882 4.170 0.000 0.000 0.245 42 I C 2.895 178.978 176.117 -0.057 0.000 1.097 42 I CA 1.631 62.889 61.300 -0.069 0.000 1.363 42 I CB -0.478 37.478 38.000 -0.073 0.000 1.051 42 I HN 0.254 nan 8.210 nan 0.000 0.413 43 T N 0.248 114.769 114.554 -0.055 0.000 2.951 43 T HA -0.119 4.231 4.350 0.000 0.000 0.268 43 T C 2.011 176.683 174.700 -0.048 0.000 1.073 43 T CA 0.529 62.600 62.100 -0.048 0.000 1.134 43 T CB -0.201 68.640 68.868 -0.046 0.000 0.884 43 T HN 0.196 nan 8.240 nan 0.000 0.479 44 L N 0.944 122.138 121.223 -0.048 0.000 2.012 44 L HA 0.021 4.361 4.340 0.000 0.000 0.210 44 L C 2.339 179.190 176.870 -0.031 0.000 1.073 44 L CA 1.863 56.679 54.840 -0.041 0.000 0.748 44 L CB -1.296 40.733 42.059 -0.050 0.000 0.891 44 L HN 0.415 nan 8.230 nan 0.000 0.431 45 L N -1.150 120.037 121.223 -0.059 0.000 2.056 45 L HA -0.234 4.107 4.340 0.000 0.000 0.207 45 L C 2.738 179.597 176.870 -0.018 0.000 1.078 45 L CA 1.245 56.041 54.840 -0.072 0.000 0.749 45 L CB -0.404 41.576 42.059 -0.132 0.000 0.901 45 L HN 0.253 nan 8.230 nan 0.000 0.433 46 M N -0.318 119.262 119.600 -0.033 0.000 2.117 46 M HA -0.135 4.345 4.480 0.000 0.000 0.262 46 M C 2.362 178.608 176.300 -0.090 0.000 1.065 46 M CA 1.949 57.221 55.300 -0.046 0.000 1.114 46 M CB -0.933 31.646 32.600 -0.036 0.000 1.361 46 M HN 0.354 nan 8.290 nan 0.000 0.408 47 G N -0.721 108.036 108.800 -0.071 0.000 2.469 47 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 47 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 47 G C 1.362 176.217 174.900 -0.076 0.000 1.150 47 G CA 1.014 46.059 45.100 -0.091 0.000 0.763 47 G HN 0.484 nan 8.290 nan 0.000 0.561 48 Y N 1.326 121.549 120.300 -0.130 0.000 2.145 48 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 48 Y C 2.900 178.727 175.900 -0.123 0.000 1.145 48 Y CA 2.132 60.163 58.100 -0.116 0.000 1.148 48 Y CB 0.028 38.424 38.460 -0.106 0.000 0.981 48 Y HN 0.156 nan 8.280 nan 0.000 0.507 49 E N 0.458 120.667 120.200 0.015 0.000 2.085 49 E HA -0.233 4.117 4.350 0.000 0.000 0.194 49 E C 2.294 178.756 176.600 -0.230 0.000 0.994 49 E CA 1.799 58.154 56.400 -0.076 0.000 0.801 49 E CB -0.459 29.227 29.700 -0.023 0.000 0.743 49 E HN 0.623 nan 8.360 nan 0.000 0.453 50 I N 1.026 121.405 120.570 -0.319 0.000 2.361 50 I HA -0.202 3.968 4.170 0.000 0.000 0.251 50 I C 2.088 178.020 176.117 -0.308 0.000 1.133 50 I CA 1.576 62.605 61.300 -0.451 0.000 1.413 50 I CB -0.172 37.472 38.000 -0.593 0.000 1.073 50 I HN 0.086 nan 8.210 nan 0.000 0.424 51 T N -2.536 111.849 114.554 -0.282 0.000 3.235 51 T HA 0.153 4.503 4.350 0.000 0.000 0.251 51 T C 1.550 176.094 174.700 -0.260 0.000 1.060 51 T CA -0.311 61.644 62.100 -0.243 0.000 0.949 51 T CB -0.233 68.508 68.868 -0.212 0.000 1.020 51 T HN 0.213 nan 8.240 nan 0.000 0.564 52 R N 1.665 121.997 120.500 -0.279 0.000 2.170 52 R HA -0.024 4.317 4.340 0.000 0.000 0.242 52 R C 1.017 177.221 176.300 -0.159 0.000 1.145 52 R CA 1.228 57.183 56.100 -0.242 0.000 0.984 52 R CB -0.163 30.025 30.300 -0.187 0.000 0.869 52 R HN 0.464 nan 8.270 nan 0.000 0.455 53 N N 0.165 118.785 118.700 -0.133 0.000 2.235 53 N HA 0.105 4.845 4.740 0.000 0.000 0.231 53 N C -0.333 175.129 175.510 -0.081 0.000 1.177 53 N CA -0.059 52.936 53.050 -0.091 0.000 0.874 53 N CB 0.782 39.225 38.487 -0.073 0.000 1.097 53 N HN 0.097 nan 8.380 nan 0.000 0.518 54 L N 3.321 124.486 121.223 -0.097 0.000 2.559 54 L HA 0.079 4.419 4.340 0.000 0.000 0.274 54 L C -1.487 175.345 176.870 -0.063 0.000 1.205 54 L CA -0.866 53.926 54.840 -0.080 0.000 0.907 54 L CB -0.071 41.933 42.059 -0.091 0.000 1.153 54 L HN -0.118 nan 8.230 nan 0.000 0.490 55 P HA 0.107 nan 4.420 nan 0.000 0.267 55 P C -0.659 176.618 177.300 -0.038 0.000 1.200 55 P CA 0.133 63.210 63.100 -0.038 0.000 0.772 55 P CB 0.887 32.569 31.700 -0.031 0.000 0.855 56 I N 1.584 122.135 120.570 -0.032 0.000 2.433 56 I HA 0.300 4.470 4.170 0.000 0.000 0.292 56 I C 0.986 177.089 176.117 -0.023 0.000 1.001 56 I CA -0.265 61.017 61.300 -0.029 0.000 1.119 56 I CB 2.016 39.999 38.000 -0.028 0.000 1.289 56 I HN 0.398 nan 8.210 nan 0.000 0.438 57 T N 0.396 114.937 114.554 -0.021 0.000 2.905 57 T HA 0.699 5.050 4.350 0.000 0.000 0.283 57 T C -0.061 174.629 174.700 -0.016 0.000 1.031 57 T CA -0.730 61.360 62.100 -0.017 0.000 1.002 57 T CB 1.808 70.666 68.868 -0.016 0.000 1.200 57 T HN 0.601 nan 8.240 nan 0.000 0.560 58 T N -1.579 112.968 114.554 -0.013 0.000 2.949 58 T HA 0.781 5.131 4.350 0.000 0.000 0.287 58 T C -0.809 173.885 174.700 -0.011 0.000 1.034 58 T CA -0.947 61.146 62.100 -0.012 0.000 1.018 58 T CB 1.409 70.272 68.868 -0.010 0.000 1.135 58 T HN 1.137 nan 8.240 nan 0.000 0.532 59 K N -0.055 120.339 120.400 -0.010 0.000 2.536 59 K HA 0.572 4.892 4.320 0.000 0.000 0.269 59 K C -0.698 175.897 176.600 -0.008 0.000 0.965 59 K CA -1.248 55.034 56.287 -0.009 0.000 0.860 59 K CB 1.517 34.011 32.500 -0.010 0.000 1.423 59 K HN 0.735 nan 8.250 nan 0.000 0.438 60 R N 1.798 122.294 120.500 -0.007 0.000 2.298 60 R HA 0.419 4.759 4.340 0.000 0.000 0.310 60 R C -1.234 175.063 176.300 -0.006 0.000 1.068 60 R CA -0.511 55.585 56.100 -0.006 0.000 0.957 60 R CB 0.893 31.190 30.300 -0.005 0.000 1.003 60 R HN 0.369 nan 8.270 nan 0.000 0.454 61 V N 2.952 122.863 119.914 -0.006 0.000 2.841 61 V HA 0.254 4.374 4.120 0.000 0.000 0.310 61 V C -0.496 175.595 176.094 -0.005 0.000 1.090 61 V CA -0.893 61.404 62.300 -0.006 0.000 0.930 61 V CB 2.451 34.270 31.823 -0.006 0.000 1.014 61 V HN 0.807 nan 8.190 nan 0.000 0.425 62 E N 2.280 122.477 120.200 -0.005 0.000 2.146 62 E HA 0.425 4.775 4.350 0.000 0.000 0.282 62 E C 0.007 176.605 176.600 -0.004 0.000 0.989 62 E CA -0.263 56.134 56.400 -0.004 0.000 0.799 62 E CB 1.572 31.270 29.700 -0.004 0.000 1.088 62 E HN 0.834 nan 8.360 nan 0.000 0.397 63 T N 0.172 114.724 114.554 -0.004 0.000 2.816 63 T HA 0.185 4.535 4.350 0.000 0.000 0.282 63 T C -1.640 173.058 174.700 -0.004 0.000 0.993 63 T CA -1.597 60.501 62.100 -0.004 0.000 0.994 63 T CB 0.852 69.718 68.868 -0.004 0.000 1.025 63 T HN 0.110 nan 8.240 nan 0.000 0.529 64 P HA 0.006 nan 4.420 nan 0.000 0.226 64 P C 1.082 178.380 177.300 -0.003 0.000 1.146 64 P CA 0.555 63.653 63.100 -0.003 0.000 0.773 64 P CB 0.048 31.746 31.700 -0.003 0.000 0.772 65 L N -2.092 119.129 121.223 -0.003 0.000 2.347 65 L HA 0.171 4.511 4.340 0.000 0.000 0.196 65 L C 1.120 177.989 176.870 -0.003 0.000 1.072 65 L CA 0.893 55.731 54.840 -0.003 0.000 0.817 65 L CB -0.774 41.284 42.059 -0.003 0.000 1.029 65 L HN -0.136 nan 8.230 nan 0.000 0.478 66 V N -3.269 116.643 119.914 -0.003 0.000 3.147 66 V HA 0.478 4.598 4.120 0.000 0.000 0.306 66 V C -0.423 175.669 176.094 -0.003 0.000 1.209 66 V CA -1.119 61.180 62.300 -0.003 0.000 1.023 66 V CB 2.646 34.467 31.823 -0.003 0.000 1.059 66 V HN 0.172 nan 8.190 nan 0.000 0.435 67 E N 0.954 121.152 120.200 -0.003 0.000 2.313 67 E HA 0.675 5.025 4.350 0.000 0.000 0.276 67 E C -1.371 175.227 176.600 -0.004 0.000 1.031 67 E CA -0.323 56.075 56.400 -0.004 0.000 0.857 67 E CB 1.581 31.279 29.700 -0.003 0.000 1.040 67 E HN 0.688 nan 8.360 nan 0.000 0.408 68 I N 2.264 122.832 120.570 -0.004 0.000 3.279 68 I HA 0.166 4.336 4.170 0.000 0.000 0.315 68 I C -1.487 174.627 176.117 -0.005 0.000 1.225 68 I CA -0.728 60.569 61.300 -0.004 0.000 0.947 68 I CB 2.402 40.400 38.000 -0.004 0.000 1.293 68 I HN 0.362 nan 8.210 nan 0.000 0.468 69 D N 3.850 124.247 120.400 -0.005 0.000 2.499 69 D HA 0.492 5.132 4.640 0.000 0.000 0.225 69 D C -0.587 175.709 176.300 -0.007 0.000 1.124 69 D CA 0.099 54.096 54.000 -0.006 0.000 0.938 69 D CB 1.122 41.918 40.800 -0.006 0.000 1.014 69 D HN 0.543 nan 8.370 nan 0.000 0.517 70 A N 3.369 126.184 122.820 -0.007 0.000 2.309 70 A HA 0.574 4.894 4.320 0.000 0.000 0.298 70 A C -2.297 175.281 177.584 -0.010 0.000 1.165 70 A CA -1.348 50.684 52.037 -0.008 0.000 0.821 70 A CB 0.610 19.605 19.000 -0.007 0.000 1.102 70 A HN 0.194 nan 8.150 nan 0.000 0.500 71 P HA 0.288 nan 4.420 nan 0.000 0.271 71 P C -0.259 177.032 177.300 -0.015 0.000 1.220 71 P CA 0.279 63.371 63.100 -0.013 0.000 0.768 71 P CB 0.844 32.536 31.700 -0.013 0.000 0.848 72 V N 1.657 121.560 119.914 -0.018 0.000 3.167 72 V HA 0.641 4.761 4.120 0.000 0.000 0.310 72 V C -0.539 175.539 176.094 -0.026 0.000 1.207 72 V CA -1.224 61.064 62.300 -0.020 0.000 1.059 72 V CB 2.107 33.919 31.823 -0.019 0.000 1.079 72 V HN 0.334 nan 8.190 nan 0.000 0.446 73 I N 0.794 121.346 120.570 -0.029 0.000 2.603 73 I HA 0.744 4.914 4.170 0.000 0.000 0.300 73 I C 0.528 176.623 176.117 -0.036 0.000 1.017 73 I CA -0.936 60.342 61.300 -0.037 0.000 1.098 73 I CB 2.141 40.115 38.000 -0.043 0.000 1.279 73 I HN 0.969 nan 8.210 nan 0.000 0.437 74 A N 4.581 127.378 122.820 -0.039 0.000 3.004 74 A HA 0.376 4.696 4.320 0.000 0.000 0.286 74 A C 1.203 178.757 177.584 -0.050 0.000 1.632 74 A CA 0.119 52.132 52.037 -0.040 0.000 1.339 74 A CB -0.726 18.252 19.000 -0.037 0.000 1.136 74 A HN 1.018 nan 8.150 nan 0.000 0.577 75 G N 0.978 109.749 108.800 -0.049 0.000 2.422 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 75 G C 1.409 176.268 174.900 -0.068 0.000 1.146 75 G CA 0.803 45.869 45.100 -0.058 0.000 0.769 75 G HN 0.651 nan 8.290 nan 0.000 0.547 76 K N -0.118 120.246 120.400 -0.059 0.000 2.442 76 K HA 0.005 4.325 4.320 0.000 0.000 0.198 76 K C 2.127 178.678 176.600 -0.082 0.000 1.044 76 K CA 0.604 56.852 56.287 -0.065 0.000 0.948 76 K CB 0.041 32.514 32.500 -0.046 0.000 0.762 76 K HN 0.138 nan 8.250 nan 0.000 0.472 77 K N 0.172 120.523 120.400 -0.082 0.000 2.504 77 K HA 0.003 4.323 4.320 0.000 0.000 0.195 77 K C -0.448 176.066 176.600 -0.144 0.000 1.036 77 K CA 0.475 56.706 56.287 -0.092 0.000 0.984 77 K CB 0.284 32.743 32.500 -0.068 0.000 0.788 77 K HN -0.095 nan 8.250 nan 0.000 0.488 78 L N -0.281 120.845 121.223 -0.162 0.000 2.342 78 L HA 0.561 4.901 4.340 0.000 0.000 0.271 78 L C -0.814 175.889 176.870 -0.279 0.000 1.008 78 L CA -1.015 53.697 54.840 -0.213 0.000 0.818 78 L CB 1.622 43.592 42.059 -0.148 0.000 1.296 78 L HN -0.105 nan 8.230 nan 0.000 0.427 79 A N 3.713 126.283 122.820 -0.417 0.000 2.330 79 A HA 0.797 5.117 4.320 0.000 0.000 0.313 79 A C -0.858 176.593 177.584 -0.222 0.000 1.124 79 A CA -0.485 51.318 52.037 -0.390 0.000 0.774 79 A CB 0.673 19.248 19.000 -0.708 0.000 1.198 79 A HN 0.449 nan 8.150 nan 0.000 0.465 80 I N 2.852 123.334 120.570 -0.146 0.000 2.342 80 I HA 0.337 4.507 4.170 0.000 0.000 0.291 80 I C -0.294 175.760 176.117 -0.104 0.000 1.010 80 I CA -0.656 60.579 61.300 -0.109 0.000 1.308 80 I CB 0.973 38.909 38.000 -0.106 0.000 1.400 80 I HN 0.257 nan 8.210 nan 0.000 0.488 81 V N 8.277 128.146 119.914 -0.075 0.000 2.320 81 V HA 0.247 4.367 4.120 0.000 0.000 0.268 81 V C -2.206 173.821 176.094 -0.112 0.000 1.021 81 V CA -1.471 60.779 62.300 -0.082 0.000 0.813 81 V CB 1.286 33.137 31.823 0.046 0.000 1.054 81 V HN 0.587 nan 8.190 nan 0.000 0.444 82 P HA 0.111 nan 4.420 nan 0.000 0.268 82 P C -0.261 177.036 177.300 -0.006 0.000 1.205 82 P CA 0.190 63.245 63.100 -0.076 0.000 0.771 82 P CB 1.344 33.021 31.700 -0.039 0.000 0.858 83 V N 4.758 124.691 119.914 0.031 0.000 2.408 83 V HA 0.119 4.239 4.120 0.000 0.000 0.267 83 V C 0.924 177.113 176.094 0.158 0.000 1.047 83 V CA -0.401 61.961 62.300 0.103 0.000 0.937 83 V CB 0.120 32.037 31.823 0.157 0.000 0.999 83 V HN 0.363 nan 8.190 nan 0.000 0.472 84 L N 5.450 126.779 121.223 0.177 0.000 2.439 84 L HA 0.366 4.706 4.340 0.000 0.000 0.269 84 L C 1.505 178.578 176.870 0.339 0.000 1.179 84 L CA -0.083 54.913 54.840 0.261 0.000 0.828 84 L CB 0.522 42.753 42.059 0.287 0.000 1.106 84 L HN 0.622 nan 8.230 nan 0.000 0.467 85 R N 1.724 122.438 120.500 0.356 0.000 2.128 85 R HA 0.058 4.398 4.340 0.000 0.000 0.211 85 R C 2.073 178.595 176.300 0.370 0.000 1.067 85 R CA 0.928 57.225 56.100 0.328 0.000 1.010 85 R CB -0.161 30.305 30.300 0.277 0.000 0.922 85 R HN 0.838 nan 8.270 nan 0.000 0.457 86 A N 0.979 124.016 122.820 0.361 0.000 2.076 86 A HA -0.082 4.239 4.320 0.000 0.000 0.220 86 A C 2.146 179.845 177.584 0.191 0.000 1.160 86 A CA 1.637 53.839 52.037 0.274 0.000 0.653 86 A CB -0.844 18.264 19.000 0.179 0.000 0.801 86 A HN 0.446 nan 8.150 nan 0.000 0.455 87 G N -1.126 107.776 108.800 0.169 0.000 2.744 87 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 87 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 87 G C 1.377 176.329 174.900 0.086 0.000 1.143 87 G CA 0.776 45.934 45.100 0.096 0.000 0.788 87 G HN 0.382 nan 8.290 nan 0.000 0.534 88 V N 1.503 121.504 119.914 0.145 0.000 2.287 88 V HA -0.070 4.050 4.120 0.000 0.000 0.248 88 V C 2.879 179.034 176.094 0.103 0.000 1.053 88 V CA 2.758 65.141 62.300 0.138 0.000 1.027 88 V CB -0.730 31.207 31.823 0.189 0.000 0.646 88 V HN 0.342 nan 8.190 nan 0.000 0.447 89 G N -0.716 108.153 108.800 0.114 0.000 2.469 89 G HA2 -0.320 3.641 3.960 0.000 0.000 0.220 89 G HA3 -0.320 3.641 3.960 0.000 0.000 0.220 89 G C 1.568 176.487 174.900 0.032 0.000 1.136 89 G CA 1.390 46.536 45.100 0.076 0.000 0.759 89 G HN 0.529 nan 8.290 nan 0.000 0.562 90 M N 1.481 121.094 119.600 0.021 0.000 2.132 90 M HA -0.075 4.405 4.480 0.000 0.000 0.263 90 M C 2.967 179.252 176.300 -0.025 0.000 1.065 90 M CA 1.748 57.040 55.300 -0.013 0.000 1.122 90 M CB -0.335 32.249 32.600 -0.027 0.000 1.365 90 M HN 0.375 nan 8.290 nan 0.000 0.411 91 S N -0.121 115.566 115.700 -0.022 0.000 2.423 91 S HA -0.118 4.352 4.470 0.000 0.000 0.231 91 S C 1.286 175.873 174.600 -0.022 0.000 1.014 91 S CA 1.088 59.265 58.200 -0.038 0.000 0.965 91 S CB -0.544 62.622 63.200 -0.056 0.000 0.785 91 S HN 0.358 nan 8.310 nan 0.000 0.495 92 D N 2.419 122.819 120.400 -0.000 0.000 2.123 92 D HA -0.026 4.615 4.640 0.000 0.000 0.196 92 D C 2.162 178.456 176.300 -0.009 0.000 0.992 92 D CA 1.489 55.492 54.000 0.005 0.000 0.833 92 D CB -1.024 39.789 40.800 0.021 0.000 0.954 92 D HN 0.546 nan 8.370 nan 0.000 0.455 93 G N 0.750 109.540 108.800 -0.017 0.000 2.421 93 G HA2 -0.182 3.779 3.960 0.000 0.000 0.216 93 G HA3 -0.182 3.779 3.960 0.000 0.000 0.216 93 G C 1.792 176.673 174.900 -0.031 0.000 1.171 93 G CA 0.296 45.380 45.100 -0.026 0.000 0.775 93 G HN 0.251 nan 8.290 nan 0.000 0.543 94 L N -0.356 120.844 121.223 -0.039 0.000 2.083 94 L HA -0.022 4.319 4.340 0.000 0.000 0.209 94 L C 2.704 179.549 176.870 -0.042 0.000 1.083 94 L CA 0.223 55.035 54.840 -0.047 0.000 0.752 94 L CB -0.381 41.641 42.059 -0.062 0.000 0.899 94 L HN 0.124 nan 8.230 nan 0.000 0.433 95 L N -0.097 121.105 121.223 -0.036 0.000 2.217 95 L HA -0.152 4.188 4.340 0.000 0.000 0.211 95 L C 2.442 179.298 176.870 -0.023 0.000 1.107 95 L CA 1.481 56.303 54.840 -0.031 0.000 0.783 95 L CB -0.754 41.292 42.059 -0.022 0.000 0.919 95 L HN 0.267 nan 8.230 nan 0.000 0.442 96 E N -0.738 119.450 120.200 -0.020 0.000 2.047 96 E HA -0.246 4.104 4.350 0.000 0.000 0.191 96 E C 2.186 178.776 176.600 -0.018 0.000 0.987 96 E CA 1.038 57.428 56.400 -0.018 0.000 0.799 96 E CB -0.104 29.585 29.700 -0.018 0.000 0.752 96 E HN 0.266 nan 8.360 nan 0.000 0.449 97 L N 0.520 121.732 121.223 -0.019 0.000 2.083 97 L HA 0.021 4.361 4.340 0.000 0.000 0.209 97 L C 0.613 177.473 176.870 -0.018 0.000 1.083 97 L CA 1.511 56.344 54.840 -0.011 0.000 0.752 97 L CB 0.198 42.253 42.059 -0.006 0.000 0.899 97 L HN 0.137 nan 8.230 nan 0.000 0.433 98 I N -0.698 119.854 120.570 -0.030 0.000 2.782 98 I HA 0.203 4.373 4.170 0.000 0.000 0.279 98 I C -1.822 174.273 176.117 -0.036 0.000 1.247 98 I CA -1.214 60.064 61.300 -0.037 0.000 1.062 98 I CB 0.983 38.952 38.000 -0.052 0.000 1.421 98 I HN -0.076 nan 8.210 nan 0.000 0.558 99 P HA -0.101 nan 4.420 nan 0.000 0.219 99 P C 1.469 178.752 177.300 -0.028 0.000 1.146 99 P CA 1.203 64.289 63.100 -0.024 0.000 0.808 99 P CB 0.286 31.975 31.700 -0.017 0.000 0.779 100 S N -0.806 114.875 115.700 -0.032 0.000 2.474 100 S HA 0.071 4.541 4.470 0.000 0.000 0.235 100 S C 1.184 175.756 174.600 -0.046 0.000 0.997 100 S CA 0.449 58.628 58.200 -0.035 0.000 0.949 100 S CB -0.734 62.444 63.200 -0.037 0.000 0.766 100 S HN 0.197 nan 8.310 nan 0.000 0.517 101 A N 1.765 124.551 122.820 -0.057 0.000 2.445 101 A HA 0.447 4.767 4.320 0.000 0.000 0.242 101 A C 0.488 178.027 177.584 -0.075 0.000 1.075 101 A CA -0.245 51.745 52.037 -0.079 0.000 0.777 101 A CB 0.154 19.099 19.000 -0.092 0.000 1.013 101 A HN 0.265 nan 8.150 nan 0.000 0.493 102 R N 0.156 120.598 120.500 -0.098 0.000 2.641 102 R HA 0.447 4.787 4.340 0.000 0.000 0.269 102 R C -0.720 175.529 176.300 -0.086 0.000 1.074 102 R CA 0.267 56.317 56.100 -0.083 0.000 1.133 102 R CB 0.505 30.740 30.300 -0.109 0.000 1.029 102 R HN 0.474 nan 8.270 nan 0.000 0.488 103 V N 2.230 122.115 119.914 -0.048 0.000 2.604 103 V HA 0.779 4.899 4.120 0.000 0.000 0.305 103 V C 0.510 176.581 176.094 -0.038 0.000 1.043 103 V CA -0.544 61.713 62.300 -0.072 0.000 0.888 103 V CB 1.813 33.602 31.823 -0.057 0.000 0.995 103 V HN 0.893 nan 8.190 nan 0.000 0.429 104 G N 1.592 110.332 108.800 -0.102 0.000 2.730 104 G HA2 0.778 4.738 3.960 0.000 0.000 0.289 104 G HA3 0.778 4.738 3.960 0.000 0.000 0.289 104 G C -1.837 172.917 174.900 -0.244 0.000 1.341 104 G CA -0.635 44.462 45.100 -0.007 0.000 0.932 104 G HN 0.733 nan 8.290 nan 0.000 0.481 105 H N -1.156 117.946 119.070 0.052 0.000 2.856 105 H HA 0.496 5.052 4.556 0.000 0.000 0.355 105 H C -0.714 174.622 175.328 0.012 0.000 1.079 105 H CA -0.378 55.692 56.048 0.036 0.000 1.240 105 H CB 2.034 31.820 29.762 0.039 0.000 1.701 105 H HN 0.344 nan 8.280 nan 0.000 0.527 106 I N 2.176 122.800 120.570 0.091 0.000 2.382 106 I HA 0.377 4.548 4.170 0.000 0.000 0.286 106 I C 0.555 176.631 176.117 -0.068 0.000 1.002 106 I CA -0.678 60.631 61.300 0.015 0.000 1.135 106 I CB 1.872 39.891 38.000 0.031 0.000 1.288 106 I HN 0.751 nan 8.210 nan 0.000 0.448 107 G N 6.051 114.665 108.800 -0.310 0.000 2.338 107 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 107 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 107 G C -0.684 173.754 174.900 -0.770 0.000 1.132 107 G CA -0.154 44.408 45.100 -0.898 0.000 0.922 107 G HN 0.361 nan 8.290 nan 0.000 0.427 108 V N 3.902 123.689 119.914 -0.212 0.000 2.623 108 V HA 0.479 4.599 4.120 0.000 0.000 0.304 108 V C -0.800 175.499 176.094 0.341 0.000 1.054 108 V CA -0.828 61.508 62.300 0.060 0.000 0.882 108 V CB 1.231 33.105 31.823 0.085 0.000 1.002 108 V HN 0.835 nan 8.190 nan 0.000 0.424 109 Y N 3.653 124.152 120.300 0.332 0.000 2.587 109 Y HA 0.849 5.399 4.550 -0.000 0.000 0.337 109 Y C -0.084 175.913 175.900 0.161 0.000 1.065 109 Y CA -1.602 56.649 58.100 0.251 0.000 1.126 109 Y CB 1.399 39.997 38.460 0.229 0.000 1.279 109 Y HN 0.619 nan 8.280 nan 0.000 0.489 110 R N 1.894 122.575 120.500 0.302 0.000 2.294 110 R HA 0.807 5.147 4.340 0.000 0.000 0.319 110 R C -0.532 175.918 176.300 0.250 0.000 0.984 110 R CA -0.593 55.614 56.100 0.179 0.000 0.861 110 R CB 1.315 31.738 30.300 0.204 0.000 1.104 110 R HN 0.895 nan 8.270 nan 0.000 0.451 111 A N 2.256 125.137 122.820 0.101 0.000 2.310 111 A HA 0.085 4.405 4.320 0.000 0.000 0.260 111 A C 0.484 178.088 177.584 0.033 0.000 1.112 111 A CA -0.386 51.720 52.037 0.114 0.000 0.804 111 A CB 0.221 19.233 19.000 0.020 0.000 1.081 111 A HN 0.802 nan 8.150 nan 0.000 0.499 112 D N 0.433 120.831 120.400 -0.003 0.000 2.133 112 D HA -0.167 4.473 4.640 0.000 0.000 0.192 112 D C 1.102 177.232 176.300 -0.282 0.000 1.001 112 D CA 2.007 55.954 54.000 -0.090 0.000 0.844 112 D CB -0.172 40.593 40.800 -0.058 0.000 0.944 112 D HN 0.718 nan 8.370 nan 0.000 0.447 113 D N -0.739 119.520 120.400 -0.236 0.000 2.324 113 D HA -0.116 4.524 4.640 0.000 0.000 0.235 113 D C 0.068 176.189 176.300 -0.298 0.000 1.095 113 D CA 0.180 53.996 54.000 -0.306 0.000 0.871 113 D CB -0.341 40.367 40.800 -0.154 0.000 0.906 113 D HN 0.333 nan 8.370 nan 0.000 0.522 114 H N -0.685 118.379 119.070 -0.009 0.000 3.415 114 H HA -0.194 4.363 4.556 0.000 0.000 0.213 114 H C 0.297 175.595 175.328 -0.049 0.000 1.091 114 H CA 1.055 57.112 56.048 0.015 0.000 1.182 114 H CB -2.231 27.576 29.762 0.075 0.000 1.160 114 H HN 0.571 nan 8.280 nan 0.000 0.319 115 R N 2.010 122.472 120.500 -0.062 0.000 2.543 115 R HA 0.400 4.740 4.340 0.000 0.000 0.277 115 R C -2.599 173.620 176.300 -0.135 0.000 1.074 115 R CA -1.286 54.710 56.100 -0.173 0.000 1.076 115 R CB 0.479 30.661 30.300 -0.197 0.000 0.993 115 R HN -0.052 nan 8.270 nan 0.000 0.459 116 P HA 0.046 nan 4.420 nan 0.000 0.275 116 P C -0.852 176.241 177.300 -0.345 0.000 1.227 116 P CA -0.389 62.597 63.100 -0.190 0.000 0.781 116 P CB 1.225 32.822 31.700 -0.171 0.000 0.906 117 V N 3.008 122.672 119.914 -0.417 0.000 2.407 117 V HA 0.246 4.366 4.120 0.000 0.000 0.291 117 V C 0.366 176.294 176.094 -0.277 0.000 1.018 117 V CA -0.623 61.388 62.300 -0.481 0.000 0.842 117 V CB 1.429 32.707 31.823 -0.908 0.000 0.996 117 V HN 0.570 nan 8.190 nan 0.000 0.426 118 E N 3.530 123.632 120.200 -0.164 0.000 2.229 118 E HA 0.287 4.637 4.350 0.000 0.000 0.283 118 E C -0.386 176.271 176.600 0.095 0.000 1.030 118 E CA -0.254 56.125 56.400 -0.035 0.000 0.836 118 E CB 0.943 30.676 29.700 0.056 0.000 1.068 118 E HN 0.795 nan 8.360 nan 0.000 0.401 119 Y N 3.116 123.466 120.300 0.084 0.000 2.425 119 Y HA 0.405 4.955 4.550 -0.000 0.000 0.261 119 Y C -0.671 175.285 175.900 0.093 0.000 1.084 119 Y CA -0.690 57.473 58.100 0.105 0.000 1.248 119 Y CB 0.722 39.281 38.460 0.165 0.000 1.270 119 Y HN 0.329 nan 8.280 nan 0.000 0.524 120 L N 1.090 122.207 121.223 -0.177 0.000 2.472 120 L HA 0.797 5.137 4.340 0.000 0.000 0.260 120 L C -1.767 175.066 176.870 -0.063 0.000 0.963 120 L CA -0.926 53.880 54.840 -0.058 0.000 0.829 120 L CB 2.674 44.732 42.059 -0.002 0.000 1.348 120 L HN -0.108 nan 8.230 nan 0.000 0.408 121 V N 4.010 123.927 119.914 0.006 0.000 2.555 121 V HA 0.576 4.697 4.120 0.000 0.000 0.283 121 V C -0.792 175.329 176.094 0.045 0.000 1.020 121 V CA -0.486 61.826 62.300 0.020 0.000 0.883 121 V CB 1.542 33.371 31.823 0.010 0.000 1.030 121 V HN 0.668 nan 8.190 nan 0.000 0.448 122 R N 4.218 124.765 120.500 0.078 0.000 2.467 122 R HA 0.749 5.089 4.340 0.000 0.000 0.299 122 R C -1.473 174.902 176.300 0.124 0.000 1.120 122 R CA -0.086 56.072 56.100 0.096 0.000 0.940 122 R CB 1.106 31.471 30.300 0.107 0.000 1.161 122 R HN 0.697 nan 8.270 nan 0.000 0.506 123 L N 4.658 125.942 121.223 0.103 0.000 2.342 123 L HA 0.693 5.034 4.340 0.000 0.000 0.271 123 L C -1.577 175.377 176.870 0.140 0.000 1.008 123 L CA -1.996 52.926 54.840 0.138 0.000 0.818 123 L CB 1.854 43.981 42.059 0.114 0.000 1.296 123 L HN 0.506 nan 8.230 nan 0.000 0.427 124 P HA 0.006 nan 4.420 nan 0.000 0.275 124 P C -0.812 176.579 177.300 0.152 0.000 1.270 124 P CA -0.475 62.696 63.100 0.118 0.000 0.791 124 P CB 0.508 32.244 31.700 0.061 0.000 1.089 125 D N 0.396 120.857 120.400 0.101 0.000 2.487 125 D HA 0.047 4.687 4.640 0.000 0.000 0.243 125 D C -0.145 176.260 176.300 0.176 0.000 1.154 125 D CA 0.078 54.141 54.000 0.104 0.000 0.876 125 D CB 0.301 41.136 40.800 0.058 0.000 1.161 125 D HN 0.165 nan 8.370 nan 0.000 0.478 126 L N 1.913 123.259 121.223 0.204 0.000 2.407 126 L HA 0.567 4.907 4.340 0.000 0.000 0.261 126 L C -0.447 176.531 176.870 0.180 0.000 1.108 126 L CA -0.450 54.575 54.840 0.308 0.000 0.995 126 L CB 0.778 42.947 42.059 0.183 0.000 1.349 126 L HN 0.039 nan 8.230 nan 0.000 0.423 127 E N 1.557 121.845 120.200 0.148 0.000 2.313 127 E HA 0.297 4.647 4.350 0.000 0.000 0.280 127 E C -0.759 175.879 176.600 0.063 0.000 0.898 127 E CA -0.226 56.226 56.400 0.086 0.000 0.803 127 E CB 1.124 30.857 29.700 0.055 0.000 1.286 127 E HN 0.555 nan 8.360 nan 0.000 0.401 128 D N 2.574 123.011 120.400 0.062 0.000 2.705 128 D HA -0.257 4.383 4.640 0.000 0.000 0.240 128 D C -1.036 175.276 176.300 0.021 0.000 1.137 128 D CA 1.219 55.241 54.000 0.037 0.000 0.677 128 D CB -0.249 40.562 40.800 0.019 0.000 1.049 128 D HN 0.347 nan 8.370 nan 0.000 0.427 129 R N 0.791 121.322 120.500 0.052 0.000 2.548 129 R HA 0.654 4.995 4.340 0.000 0.000 0.280 129 R C -1.066 175.242 176.300 0.013 0.000 1.061 129 R CA -0.765 55.314 56.100 -0.036 0.000 0.915 129 R CB 0.984 31.228 30.300 -0.094 0.000 1.210 129 R HN 0.189 nan 8.270 nan 0.000 0.442 130 I N 4.508 125.020 120.570 -0.096 0.000 2.440 130 I HA 0.379 4.550 4.170 0.000 0.000 0.294 130 I C -0.621 175.396 176.117 -0.166 0.000 0.995 130 I CA -0.433 60.865 61.300 -0.004 0.000 1.306 130 I CB 1.008 39.003 38.000 -0.010 0.000 1.407 130 I HN 0.488 nan 8.210 nan 0.000 0.501 131 F N 5.936 125.884 119.950 -0.003 0.000 2.507 131 F HA 0.554 5.081 4.527 0.000 0.000 0.325 131 F C -0.144 175.652 175.800 -0.008 0.000 1.116 131 F CA -0.534 57.459 58.000 -0.011 0.000 0.930 131 F CB 1.507 40.503 39.000 -0.007 0.000 1.146 131 F HN 0.138 nan 8.300 nan 0.000 0.447 132 I N 5.191 125.817 120.570 0.094 0.000 2.411 132 I HA 0.289 4.459 4.170 0.000 0.000 0.284 132 I C -1.140 174.952 176.117 -0.042 0.000 1.012 132 I CA -0.657 60.659 61.300 0.027 0.000 1.119 132 I CB 1.182 39.165 38.000 -0.029 0.000 1.261 132 I HN 0.288 nan 8.210 nan 0.000 0.448 133 L N 6.185 127.342 121.223 -0.110 0.000 2.334 133 L HA 0.459 4.799 4.340 0.000 0.000 0.277 133 L C -0.483 176.009 176.870 -0.630 0.000 1.075 133 L CA -0.045 54.616 54.840 -0.299 0.000 0.804 133 L CB 1.341 43.263 42.059 -0.229 0.000 1.174 133 L HN 0.589 nan 8.230 nan 0.000 0.438 134 C N 1.441 120.452 119.300 -0.481 0.000 2.369 134 C HA 0.696 5.156 4.460 0.000 0.000 0.322 134 C C -0.633 174.196 174.990 -0.269 0.000 1.258 134 C CA -0.717 58.067 59.018 -0.390 0.000 1.487 134 C CB 1.060 28.695 27.740 -0.175 0.000 2.165 134 C HN 0.692 nan 8.230 nan 0.000 0.483 135 D N 2.793 123.081 120.400 -0.185 0.000 2.966 135 D HA 0.348 4.988 4.640 0.000 0.000 0.222 135 D C -1.873 174.505 176.300 0.130 0.000 1.292 135 D CA -1.241 52.817 54.000 0.096 0.000 0.907 135 D CB 2.725 43.736 40.800 0.351 0.000 1.621 135 D HN 0.118 nan 8.370 nan 0.000 0.557 136 P HA -0.038 nan 4.420 nan 0.000 0.221 136 P C 0.237 177.604 177.300 0.111 0.000 1.145 136 P CA 0.705 63.861 63.100 0.093 0.000 0.795 136 P CB 0.432 32.188 31.700 0.095 0.000 0.775 137 M N -0.657 119.028 119.600 0.142 0.000 2.213 137 M HA 0.250 4.730 4.480 0.000 0.000 0.286 137 M C -1.412 174.948 176.300 0.099 0.000 1.008 137 M CA -0.505 54.864 55.300 0.114 0.000 0.937 137 M CB 2.644 35.319 32.600 0.125 0.000 1.600 137 M HN -0.463 nan 8.290 nan 0.000 0.450 138 V N 4.695 124.627 119.914 0.029 0.000 2.239 138 V HA 0.591 4.711 4.120 0.000 0.000 0.267 138 V C 0.492 176.539 176.094 -0.078 0.000 1.056 138 V CA 0.041 62.305 62.300 -0.060 0.000 0.830 138 V CB 0.068 31.781 31.823 -0.182 0.000 1.090 138 V HN 1.046 nan 8.190 nan 0.000 0.459 139 A N 3.990 126.779 122.820 -0.051 0.000 1.972 139 A HA 0.049 4.369 4.320 0.000 0.000 0.219 139 A C 2.231 179.740 177.584 -0.125 0.000 1.467 139 A CA 1.400 53.398 52.037 -0.065 0.000 0.631 139 A CB -0.641 18.340 19.000 -0.032 0.000 1.143 139 A HN 0.678 nan 8.150 nan 0.000 0.502 140 T N -3.885 110.581 114.554 -0.147 0.000 2.942 140 T HA 0.345 4.695 4.350 0.000 0.000 0.265 140 T C 1.513 175.961 174.700 -0.421 0.000 1.062 140 T CA 1.538 63.487 62.100 -0.251 0.000 1.139 140 T CB -0.093 68.680 68.868 -0.158 0.000 0.883 140 T HN 1.942 nan 8.240 nan 0.000 0.468 141 G N -0.070 108.558 108.800 -0.286 0.000 2.176 141 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 141 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 141 G C 0.562 175.344 174.900 -0.197 0.000 0.986 141 G CA 0.280 45.227 45.100 -0.256 0.000 0.643 141 G HN 0.529 nan 8.290 nan 0.000 0.522 142 Y N 1.566 121.883 120.300 0.028 0.000 2.243 142 Y HA 0.104 4.655 4.550 0.001 0.000 0.293 142 Y C 3.003 178.953 175.900 0.083 0.000 1.124 142 Y CA 1.725 59.854 58.100 0.048 0.000 1.159 142 Y CB -0.606 37.872 38.460 0.031 0.000 1.008 142 Y HN 0.289 nan 8.280 nan 0.000 0.527 143 S N 0.098 115.930 115.700 0.220 0.000 2.370 143 S HA -0.246 4.224 4.470 0.000 0.000 0.226 143 S C 2.332 177.053 174.600 0.202 0.000 1.033 143 S CA 1.237 59.556 58.200 0.198 0.000 1.011 143 S CB -0.698 62.614 63.200 0.187 0.000 0.852 143 S HN 0.510 nan 8.310 nan 0.000 0.457 144 A N 1.395 124.271 122.820 0.092 0.000 1.898 144 A HA 0.216 4.536 4.320 0.000 0.000 0.216 144 A C 2.346 179.994 177.584 0.107 0.000 1.181 144 A CA 1.553 53.537 52.037 -0.089 0.000 0.620 144 A CB -1.012 17.616 19.000 -0.619 0.000 0.819 144 A HN 0.505 nan 8.150 nan 0.000 0.442 145 A N -1.054 121.884 122.820 0.197 0.000 1.898 145 A HA -0.150 4.171 4.320 0.000 0.000 0.216 145 A C 2.027 179.782 177.584 0.286 0.000 1.181 145 A CA 2.027 54.225 52.037 0.269 0.000 0.620 145 A CB -0.835 18.242 19.000 0.128 0.000 0.819 145 A HN 0.734 nan 8.150 nan 0.000 0.442 146 H N -0.257 118.907 119.070 0.157 0.000 2.326 146 H HA 0.085 4.641 4.556 0.000 0.000 0.301 146 H C 2.237 177.623 175.328 0.096 0.000 1.081 146 H CA 1.806 57.922 56.048 0.112 0.000 1.334 146 H CB -0.192 29.619 29.762 0.083 0.000 1.385 146 H HN 0.397 nan 8.280 nan 0.000 0.504 147 A N 0.354 123.297 122.820 0.205 0.000 1.908 147 A HA -0.161 4.159 4.320 0.000 0.000 0.218 147 A C 2.456 180.079 177.584 0.066 0.000 1.181 147 A CA 1.850 53.982 52.037 0.158 0.000 0.627 147 A CB -0.841 18.328 19.000 0.282 0.000 0.818 147 A HN 0.513 nan 8.150 nan 0.000 0.445 148 I N -0.646 119.958 120.570 0.056 0.000 2.439 148 I HA -0.176 3.994 4.170 0.000 0.000 0.251 148 I C 1.982 177.974 176.117 -0.209 0.000 1.139 148 I CA 1.446 62.676 61.300 -0.117 0.000 1.438 148 I CB -0.166 37.639 38.000 -0.325 0.000 1.085 148 I HN 0.254 nan 8.210 nan 0.000 0.427 149 D N 0.032 120.358 120.400 -0.123 0.000 2.263 149 D HA -0.131 4.509 4.640 0.000 0.000 0.208 149 D C 2.229 178.418 176.300 -0.186 0.000 0.971 149 D CA 0.737 54.684 54.000 -0.088 0.000 0.867 149 D CB 0.167 40.926 40.800 -0.069 0.000 0.929 149 D HN 0.057 nan 8.370 nan 0.000 0.492 150 V N 0.059 119.841 119.914 -0.220 0.000 2.332 150 V HA -0.230 3.890 4.120 0.000 0.000 0.248 150 V C 2.435 178.435 176.094 -0.157 0.000 1.055 150 V CA 1.302 63.494 62.300 -0.180 0.000 1.038 150 V CB -0.281 31.469 31.823 -0.122 0.000 0.651 150 V HN 0.262 nan 8.190 nan 0.000 0.450 151 L N -1.056 120.058 121.223 -0.181 0.000 2.131 151 L HA -0.065 4.275 4.340 0.000 0.000 0.206 151 L C 2.467 179.224 176.870 -0.189 0.000 1.087 151 L CA 1.372 56.067 54.840 -0.242 0.000 0.767 151 L CB -0.478 41.372 42.059 -0.347 0.000 0.917 151 L HN 0.189 nan 8.230 nan 0.000 0.441 152 K N -0.202 120.111 120.400 -0.146 0.000 2.026 152 K HA -0.162 4.159 4.320 0.000 0.000 0.208 152 K C 2.234 178.788 176.600 -0.078 0.000 1.048 152 K CA 1.283 57.513 56.287 -0.095 0.000 0.929 152 K CB -0.173 32.295 32.500 -0.053 0.000 0.713 152 K HN 0.189 nan 8.250 nan 0.000 0.439 153 R N 0.565 121.017 120.500 -0.082 0.000 2.139 153 R HA -0.144 4.196 4.340 0.000 0.000 0.243 153 R C 2.034 178.295 176.300 -0.064 0.000 1.145 153 R CA 1.263 57.323 56.100 -0.067 0.000 0.976 153 R CB -0.146 30.111 30.300 -0.072 0.000 0.866 153 R HN 0.035 nan 8.270 nan 0.000 0.449 154 R N -1.007 119.441 120.500 -0.086 0.000 2.313 154 R HA 0.025 4.366 4.340 0.000 0.000 0.199 154 R C 1.029 177.288 176.300 -0.070 0.000 0.958 154 R CA 0.778 56.830 56.100 -0.080 0.000 1.047 154 R CB 0.382 30.615 30.300 -0.111 0.000 0.955 154 R HN 0.465 nan 8.270 nan 0.000 0.481 155 G N -0.488 108.272 108.800 -0.066 0.000 2.176 155 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 155 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 155 G C -0.125 174.747 174.900 -0.047 0.000 0.986 155 G CA 0.080 45.153 45.100 -0.045 0.000 0.643 155 G HN 0.284 nan 8.290 nan 0.000 0.522 156 V N 2.841 122.705 119.914 -0.083 0.000 2.432 156 V HA 0.677 4.797 4.120 0.000 0.000 0.271 156 V C -1.592 174.470 176.094 -0.054 0.000 1.046 156 V CA -1.628 60.628 62.300 -0.074 0.000 0.945 156 V CB 1.212 32.941 31.823 -0.156 0.000 0.992 156 V HN 0.195 nan 8.190 nan 0.000 0.471 157 P HA 0.283 nan 4.420 nan 0.000 0.276 157 P C 1.024 178.329 177.300 0.009 0.000 1.244 157 P CA 0.143 63.242 63.100 -0.001 0.000 0.801 157 P CB 1.357 33.065 31.700 0.014 0.000 1.006 158 G N 1.228 110.034 108.800 0.011 0.000 2.556 158 G HA2 -0.347 3.613 3.960 0.000 0.000 0.220 158 G HA3 -0.347 3.613 3.960 0.000 0.000 0.220 158 G C 1.347 176.280 174.900 0.054 0.000 1.156 158 G CA 0.840 45.955 45.100 0.025 0.000 0.766 158 G HN 0.687 nan 8.290 nan 0.000 0.583 159 E N 0.267 120.499 120.200 0.053 0.000 2.169 159 E HA -0.205 4.145 4.350 0.000 0.000 0.202 159 E C 2.266 178.912 176.600 0.075 0.000 1.016 159 E CA 0.908 57.345 56.400 0.062 0.000 0.817 159 E CB -0.093 29.637 29.700 0.049 0.000 0.736 159 E HN 0.433 nan 8.360 nan 0.000 0.462 160 R N -0.385 120.163 120.500 0.081 0.000 2.359 160 R HA 0.258 4.598 4.340 0.000 0.000 0.231 160 R C -0.094 176.302 176.300 0.162 0.000 0.913 160 R CA -0.172 55.999 56.100 0.117 0.000 1.075 160 R CB 0.400 30.782 30.300 0.136 0.000 1.087 160 R HN 0.079 nan 8.270 nan 0.000 0.515 161 L N 0.449 121.751 121.223 0.131 0.000 2.333 161 L HA 0.584 4.924 4.340 0.000 0.000 0.269 161 L C -0.387 176.591 176.870 0.180 0.000 1.010 161 L CA -0.777 54.155 54.840 0.153 0.000 0.818 161 L CB 2.030 44.138 42.059 0.082 0.000 1.306 161 L HN -0.118 nan 8.230 nan 0.000 0.430 162 M N 1.817 121.542 119.600 0.209 0.000 2.484 162 M HA 0.456 4.936 4.480 0.000 0.000 0.289 162 M C -1.660 174.806 176.300 0.277 0.000 1.206 162 M CA -0.301 55.152 55.300 0.256 0.000 0.892 162 M CB 3.289 36.035 32.600 0.243 0.000 1.712 162 M HN 0.340 nan 8.290 nan 0.000 0.462 163 F N 2.313 122.352 119.950 0.148 0.000 2.520 163 F HA 0.726 5.253 4.527 -0.000 0.000 0.322 163 F C -1.635 174.217 175.800 0.086 0.000 1.103 163 F CA -0.645 57.402 58.000 0.079 0.000 0.926 163 F CB 1.262 40.255 39.000 -0.012 0.000 1.154 163 F HN 0.442 nan 8.300 nan 0.000 0.453 164 L N 5.213 126.352 121.223 -0.140 0.000 2.349 164 L HA 0.847 5.187 4.340 0.000 0.000 0.278 164 L C -0.995 175.876 176.870 0.001 0.000 0.996 164 L CA -0.269 54.582 54.840 0.018 0.000 0.825 164 L CB 1.369 43.393 42.059 -0.057 0.000 1.243 164 L HN 0.788 nan 8.230 nan 0.000 0.412 165 A N 3.858 126.764 122.820 0.142 0.000 2.479 165 A HA 0.635 4.955 4.320 0.000 0.000 0.296 165 A C 0.065 177.696 177.584 0.077 0.000 1.121 165 A CA -0.595 51.523 52.037 0.135 0.000 0.743 165 A CB 1.478 20.595 19.000 0.196 0.000 1.323 165 A HN 0.757 nan 8.150 nan 0.000 0.415 166 L N -0.169 121.087 121.223 0.056 0.000 2.130 166 L HA 0.163 4.504 4.340 0.000 0.000 0.200 166 L C -0.170 176.717 176.870 0.030 0.000 1.075 166 L CA 1.025 55.883 54.840 0.030 0.000 0.768 166 L CB -0.010 42.053 42.059 0.006 0.000 0.933 166 L HN 0.441 nan 8.230 nan 0.000 0.451 167 V N -0.602 119.330 119.914 0.030 0.000 2.789 167 V HA 0.753 4.873 4.120 0.000 0.000 0.311 167 V C -0.676 175.415 176.094 -0.006 0.000 1.073 167 V CA -0.691 61.618 62.300 0.015 0.000 0.921 167 V CB 1.759 33.593 31.823 0.019 0.000 1.009 167 V HN 0.158 nan 8.190 nan 0.000 0.426 168 A N 2.801 125.600 122.820 -0.035 0.000 2.475 168 A HA 0.987 5.308 4.320 0.000 0.000 0.301 168 A C -0.388 177.149 177.584 -0.078 0.000 1.059 168 A CA -0.286 51.702 52.037 -0.082 0.000 0.710 168 A CB 1.833 20.741 19.000 -0.154 0.000 1.288 168 A HN 1.474 nan 8.150 nan 0.000 0.408 169 A N 2.219 124.983 122.820 -0.092 0.000 2.306 169 A HA 0.721 5.041 4.320 0.000 0.000 0.314 169 A C -1.951 175.575 177.584 -0.097 0.000 1.164 169 A CA -1.711 50.286 52.037 -0.067 0.000 0.822 169 A CB 0.346 19.312 19.000 -0.056 0.000 1.130 169 A HN 0.477 nan 8.150 nan 0.000 0.496 170 P HA -0.194 nan 4.420 nan 0.000 0.218 170 P C 1.220 178.523 177.300 0.004 0.000 1.148 170 P CA 1.552 64.674 63.100 0.038 0.000 0.822 170 P CB 0.189 32.052 31.700 0.272 0.000 0.784 171 E N -0.350 119.854 120.200 0.007 0.000 2.153 171 E HA -0.122 4.228 4.350 0.000 0.000 0.194 171 E C 2.227 178.757 176.600 -0.116 0.000 0.988 171 E CA 1.786 58.173 56.400 -0.022 0.000 0.811 171 E CB -1.695 27.998 29.700 -0.012 0.000 0.746 171 E HN 0.225 nan 8.360 nan 0.000 0.466 172 G N 1.912 110.614 108.800 -0.162 0.000 2.404 172 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 172 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 172 G C 1.858 176.616 174.900 -0.235 0.000 1.174 172 G CA 1.395 46.364 45.100 -0.217 0.000 0.780 172 G HN 0.221 nan 8.290 nan 0.000 0.537 173 V N 0.685 120.382 119.914 -0.362 0.000 2.332 173 V HA -0.245 3.875 4.120 0.000 0.000 0.248 173 V C 2.767 178.668 176.094 -0.320 0.000 1.055 173 V CA 2.245 64.228 62.300 -0.528 0.000 1.038 173 V CB -0.568 30.550 31.823 -1.175 0.000 0.651 173 V HN 0.375 nan 8.190 nan 0.000 0.450 174 Q N 0.428 120.112 119.800 -0.193 0.000 2.002 174 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 174 Q C 2.173 178.167 176.000 -0.009 0.000 0.988 174 Q CA 2.408 58.244 55.803 0.056 0.000 0.843 174 Q CB -0.892 27.922 28.738 0.127 0.000 0.908 174 Q HN 0.420 nan 8.270 nan 0.000 0.420 175 V N 0.606 120.472 119.914 -0.081 0.000 2.252 175 V HA -0.270 3.850 4.120 0.000 0.000 0.249 175 V C 2.094 178.130 176.094 -0.098 0.000 1.056 175 V CA 2.166 64.388 62.300 -0.129 0.000 1.022 175 V CB -0.823 30.806 31.823 -0.322 0.000 0.641 175 V HN 0.479 nan 8.190 nan 0.000 0.445 176 F N 0.743 120.570 119.950 -0.206 0.000 2.069 176 F HA -0.280 4.247 4.527 0.000 0.000 0.298 176 F C 2.676 178.421 175.800 -0.092 0.000 1.113 176 F CA 2.526 60.436 58.000 -0.149 0.000 1.214 176 F CB -0.422 38.453 39.000 -0.209 0.000 0.978 176 F HN 0.182 nan 8.300 nan 0.000 0.474 177 Q N -0.144 119.701 119.800 0.076 0.000 2.291 177 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 177 Q C 1.554 177.511 176.000 -0.072 0.000 0.970 177 Q CA 1.608 57.430 55.803 0.033 0.000 0.876 177 Q CB -0.323 28.510 28.738 0.158 0.000 0.935 177 Q HN 0.424 nan 8.270 nan 0.000 0.455 178 D N 0.751 121.098 120.400 -0.088 0.000 2.084 178 D HA -0.125 4.515 4.640 0.000 0.000 0.194 178 D C 1.797 177.971 176.300 -0.210 0.000 0.990 178 D CA 1.633 55.569 54.000 -0.106 0.000 0.826 178 D CB -0.246 40.512 40.800 -0.071 0.000 0.971 178 D HN 0.405 nan 8.370 nan 0.000 0.453 179 A N 0.780 123.379 122.820 -0.368 0.000 1.877 179 A HA -0.133 4.188 4.320 0.000 0.000 0.216 179 A C 0.703 177.822 177.584 -0.775 0.000 1.186 179 A CA 1.235 52.886 52.037 -0.644 0.000 0.620 179 A CB -0.394 18.039 19.000 -0.944 0.000 0.822 179 A HN 0.353 nan 8.150 nan 0.000 0.443 180 H N -1.324 117.530 119.070 -0.360 0.000 2.541 180 H HA 0.236 4.792 4.556 0.000 0.000 0.246 180 H C -2.300 172.900 175.328 -0.214 0.000 1.341 180 H CA -1.705 54.150 56.048 -0.322 0.000 1.469 180 H CB 0.522 30.008 29.762 -0.460 0.000 1.472 180 H HN 0.331 nan 8.280 nan 0.000 0.503 181 P HA -0.124 nan 4.420 nan 0.000 0.221 181 P C 0.570 177.905 177.300 0.059 0.000 1.145 181 P CA 1.024 64.133 63.100 0.016 0.000 0.795 181 P CB 0.609 32.312 31.700 0.006 0.000 0.775 182 D N -1.069 119.368 120.400 0.061 0.000 2.379 182 D HA 0.061 4.701 4.640 0.000 0.000 0.208 182 D C 0.302 176.667 176.300 0.109 0.000 1.065 182 D CA 0.174 54.221 54.000 0.079 0.000 0.848 182 D CB 0.343 41.178 40.800 0.058 0.000 0.949 182 D HN -0.001 nan 8.370 nan 0.000 0.509 183 V N 1.938 121.928 119.914 0.126 0.000 2.432 183 V HA 0.098 4.218 4.120 0.000 0.000 0.271 183 V C 0.656 176.925 176.094 0.292 0.000 1.046 183 V CA -0.624 61.788 62.300 0.187 0.000 0.945 183 V CB 1.068 32.972 31.823 0.135 0.000 0.992 183 V HN -0.141 nan 8.190 nan 0.000 0.471 184 K N 3.972 124.506 120.400 0.223 0.000 2.412 184 K HA 0.319 4.640 4.320 0.000 0.000 0.281 184 K C -0.605 176.037 176.600 0.069 0.000 1.027 184 K CA -0.274 56.102 56.287 0.148 0.000 0.989 184 K CB 0.604 33.147 32.500 0.070 0.000 0.935 184 K HN 0.429 nan 8.250 nan 0.000 0.475 185 L N 4.757 125.928 121.223 -0.086 0.000 2.349 185 L HA 0.362 4.702 4.340 0.000 0.000 0.278 185 L C -1.740 175.006 176.870 -0.206 0.000 0.996 185 L CA -0.450 54.283 54.840 -0.178 0.000 0.825 185 L CB 0.664 42.439 42.059 -0.474 0.000 1.243 185 L HN 0.431 nan 8.230 nan 0.000 0.412 186 Y N 3.986 124.361 120.300 0.126 0.000 2.360 186 Y HA 0.771 5.321 4.550 0.000 0.000 0.337 186 Y C -0.135 175.809 175.900 0.073 0.000 1.039 186 Y CA -0.594 57.582 58.100 0.126 0.000 1.109 186 Y CB 2.129 40.642 38.460 0.089 0.000 1.201 186 Y HN 0.395 nan 8.280 nan 0.000 0.458 187 V N 1.752 121.805 119.914 0.231 0.000 2.932 187 V HA 0.494 4.615 4.120 0.000 0.000 0.307 187 V C 0.213 176.378 176.094 0.119 0.000 1.147 187 V CA -0.482 61.891 62.300 0.121 0.000 0.951 187 V CB 2.128 33.976 31.823 0.042 0.000 1.031 187 V HN 0.902 nan 8.190 nan 0.000 0.426 188 A N 3.010 125.877 122.820 0.078 0.000 1.935 188 A HA 0.352 4.672 4.320 0.000 0.000 0.214 188 A C 0.987 178.607 177.584 0.060 0.000 1.178 188 A CA 1.267 53.344 52.037 0.067 0.000 0.640 188 A CB 0.082 19.105 19.000 0.039 0.000 0.825 188 A HN 0.992 nan 8.150 nan 0.000 0.447 189 S N -1.296 114.430 115.700 0.044 0.000 2.546 189 S HA 0.507 4.977 4.470 0.000 0.000 0.272 189 S C -1.466 173.147 174.600 0.023 0.000 1.140 189 S CA -0.615 57.607 58.200 0.037 0.000 0.920 189 S CB 1.235 64.452 63.200 0.029 0.000 1.083 189 S HN 0.631 nan 8.310 nan 0.000 0.476 190 L N 4.488 125.729 121.223 0.029 0.000 2.282 190 L HA 0.565 4.905 4.340 0.000 0.000 0.287 190 L C -0.224 176.662 176.870 0.027 0.000 1.075 190 L CA 0.193 55.046 54.840 0.021 0.000 0.839 190 L CB 0.060 42.148 42.059 0.049 0.000 1.219 190 L HN 0.646 nan 8.230 nan 0.000 0.434 191 D N 1.391 121.796 120.400 0.008 0.000 2.376 191 D HA 0.143 4.783 4.640 0.000 0.000 0.268 191 D C 1.050 177.360 176.300 0.017 0.000 1.252 191 D CA 0.242 54.243 54.000 0.002 0.000 1.041 191 D CB 0.981 41.765 40.800 -0.027 0.000 1.109 191 D HN 0.537 nan 8.370 nan 0.000 0.552 192 S N -1.496 114.202 115.700 -0.003 0.000 2.341 192 S HA -0.007 4.463 4.470 0.000 0.000 0.216 192 S C 0.364 175.060 174.600 0.161 0.000 1.034 192 S CA 0.835 59.094 58.200 0.098 0.000 0.964 192 S CB -0.166 63.151 63.200 0.195 0.000 0.882 192 S HN 0.624 nan 8.310 nan 0.000 0.469 193 H N -1.810 117.279 119.070 0.031 0.000 2.887 193 H HA 0.413 4.969 4.556 0.000 0.000 0.290 193 H C -1.567 173.777 175.328 0.026 0.000 1.429 193 H CA -0.945 55.118 56.048 0.026 0.000 1.137 193 H CB -0.026 29.753 29.762 0.027 0.000 1.824 193 H HN 0.267 nan 8.280 nan 0.000 0.520 194 L N 1.255 122.552 121.223 0.124 0.000 2.352 194 L HA 0.292 4.632 4.340 0.000 0.000 0.269 194 L C 0.220 177.199 176.870 0.183 0.000 1.034 194 L CA -0.843 54.035 54.840 0.063 0.000 0.806 194 L CB 1.528 43.593 42.059 0.009 0.000 1.244 194 L HN 0.702 nan 8.230 nan 0.000 0.447 195 D N -1.068 119.418 120.400 0.142 0.000 2.539 195 D HA 0.072 4.712 4.640 0.000 0.000 0.276 195 D C 0.256 176.622 176.300 0.111 0.000 1.206 195 D CA -0.484 53.626 54.000 0.184 0.000 1.081 195 D CB 0.473 41.408 40.800 0.225 0.000 1.142 195 D HN 0.341 nan 8.370 nan 0.000 0.595 196 D N -1.611 118.845 120.400 0.093 0.000 2.263 196 D HA -0.120 4.520 4.640 0.000 0.000 0.208 196 D C 0.852 177.049 176.300 -0.173 0.000 0.971 196 D CA 1.072 55.041 54.000 -0.051 0.000 0.867 196 D CB -0.086 40.647 40.800 -0.111 0.000 0.929 196 D HN 0.434 nan 8.370 nan 0.000 0.492 197 H N -0.920 118.182 119.070 0.055 0.000 2.542 197 H HA 0.472 5.028 4.556 0.000 0.000 0.283 197 H C 0.855 176.060 175.328 -0.206 0.000 1.059 197 H CA 0.435 56.479 56.048 -0.007 0.000 1.162 197 H CB 0.694 30.485 29.762 0.048 0.000 1.539 197 H HN -0.011 nan 8.280 nan 0.000 0.543 198 A N 0.483 123.241 122.820 -0.103 0.000 2.860 198 A HA -0.274 4.047 4.320 0.000 0.000 0.267 198 A C -0.646 176.801 177.584 -0.228 0.000 1.421 198 A CA 0.562 52.452 52.037 -0.245 0.000 0.831 198 A CB -2.787 15.874 19.000 -0.565 0.000 1.041 198 A HN 0.358 nan 8.150 nan 0.000 0.623 199 Y N -0.699 119.627 120.300 0.043 0.000 2.299 199 Y HA 0.578 5.128 4.550 0.000 0.000 0.326 199 Y C 1.166 177.050 175.900 -0.027 0.000 1.164 199 Y CA -0.717 57.395 58.100 0.019 0.000 1.234 199 Y CB 0.568 39.047 38.460 0.032 0.000 1.219 199 Y HN 0.342 nan 8.280 nan 0.000 0.497 200 I N 3.517 124.177 120.570 0.151 0.000 2.556 200 I HA 0.118 4.288 4.170 0.000 0.000 0.284 200 I C -0.530 175.559 176.117 -0.047 0.000 1.114 200 I CA -0.186 61.123 61.300 0.013 0.000 1.418 200 I CB 0.236 38.244 38.000 0.014 0.000 1.394 200 I HN 0.165 nan 8.210 nan 0.000 0.552 201 V N 8.617 128.408 119.914 -0.206 0.000 2.448 201 V HA 0.220 4.340 4.120 0.000 0.000 0.295 201 V C -1.655 174.304 176.094 -0.224 0.000 1.025 201 V CA -1.152 60.988 62.300 -0.267 0.000 0.859 201 V CB 1.713 33.233 31.823 -0.506 0.000 0.988 201 V HN 0.606 nan 8.190 nan 0.000 0.431 202 P HA 0.069 nan 4.420 nan 0.000 0.222 202 P C 1.145 178.423 177.300 -0.037 0.000 1.153 202 P CA 1.417 64.487 63.100 -0.049 0.000 0.798 202 P CB 0.154 31.844 31.700 -0.018 0.000 0.796 203 G N 0.907 109.689 108.800 -0.029 0.000 2.627 203 G HA2 -0.229 3.731 3.960 0.000 0.000 0.312 203 G HA3 -0.229 3.731 3.960 0.000 0.000 0.312 203 G C 0.064 174.971 174.900 0.013 0.000 1.299 203 G CA 0.905 46.003 45.100 -0.002 0.000 0.989 203 G HN 0.436 nan 8.290 nan 0.000 0.547 204 L N -2.723 118.515 121.223 0.024 0.000 3.794 204 L HA 0.684 5.025 4.340 0.000 0.000 0.364 204 L C 0.952 177.819 176.870 -0.005 0.000 1.297 204 L CA 0.934 55.806 54.840 0.053 0.000 1.130 204 L CB 0.143 42.295 42.059 0.154 0.000 1.442 204 L HN 2.705 nan 8.230 nan 0.000 0.616 205 G N -0.061 108.679 108.800 -0.100 0.000 2.512 205 G HA2 -0.166 3.794 3.960 0.000 0.000 0.210 205 G HA3 -0.166 3.794 3.960 0.000 0.000 0.210 205 G C -1.333 173.389 174.900 -0.295 0.000 1.295 205 G CA -0.030 44.904 45.100 -0.277 0.000 0.934 205 G HN 0.422 nan 8.290 nan 0.000 0.554 206 D N 1.505 121.686 120.400 -0.365 0.000 2.325 206 D HA 0.502 5.142 4.640 0.000 0.000 0.251 206 D C 1.597 177.836 176.300 -0.102 0.000 1.196 206 D CA 0.684 54.610 54.000 -0.123 0.000 0.866 206 D CB 1.185 41.939 40.800 -0.076 0.000 1.101 206 D HN 0.838 nan 8.370 nan 0.000 0.476 207 A N 4.190 127.007 122.820 -0.004 0.000 1.859 207 A HA -0.179 4.141 4.320 0.000 0.000 0.217 207 A C 2.064 179.518 177.584 -0.217 0.000 1.198 207 A CA 2.091 54.099 52.037 -0.047 0.000 0.629 207 A CB -1.108 17.929 19.000 0.062 0.000 0.830 207 A HN 0.683 nan 8.150 nan 0.000 0.446 208 G N -0.626 108.108 108.800 -0.110 0.000 2.469 208 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 208 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 208 G C 1.248 176.051 174.900 -0.161 0.000 1.150 208 G CA 1.323 46.351 45.100 -0.121 0.000 0.763 208 G HN 0.477 nan 8.290 nan 0.000 0.561 209 D N 0.271 120.601 120.400 -0.116 0.000 2.117 209 D HA -0.047 4.593 4.640 0.000 0.000 0.197 209 D C 2.747 178.891 176.300 -0.261 0.000 0.987 209 D CA 0.668 54.591 54.000 -0.129 0.000 0.829 209 D CB -0.116 40.608 40.800 -0.126 0.000 0.961 209 D HN 0.295 nan 8.370 nan 0.000 0.460 210 R N -0.126 120.104 120.500 -0.449 0.000 2.127 210 R HA 0.105 4.445 4.340 0.000 0.000 0.217 210 R C 2.474 178.354 176.300 -0.700 0.000 1.074 210 R CA 0.251 55.916 56.100 -0.726 0.000 0.991 210 R CB -0.073 29.460 30.300 -1.280 0.000 0.895 210 R HN 0.225 nan 8.270 nan 0.000 0.450 211 L N -0.564 120.270 121.223 -0.650 0.000 2.179 211 L HA -0.012 4.328 4.340 0.000 0.000 0.208 211 L C 1.220 177.881 176.870 -0.349 0.000 1.096 211 L CA 1.072 55.570 54.840 -0.571 0.000 0.779 211 L CB 0.033 41.475 42.059 -1.028 0.000 0.922 211 L HN 0.094 nan 8.230 nan 0.000 0.443 212 F N -1.077 118.844 119.950 -0.047 0.000 2.789 212 F HA 0.487 5.014 4.527 0.000 0.000 0.320 212 F C 1.275 177.052 175.800 -0.039 0.000 1.079 212 F CA -0.067 57.919 58.000 -0.025 0.000 1.205 212 F CB -0.434 38.561 39.000 -0.009 0.000 1.046 212 F HN 0.015 nan 8.300 nan 0.000 0.586 213 G N 0.000 108.832 108.800 0.054 0.000 5.446 213 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 213 G CA 0.000 45.108 45.100 0.013 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925