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 3coy_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGXXXXXXAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMXX NGSGRLLVAA RLGTTRLLDN IAIEIGTF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.107 176.117 -0.017 0.000 1.063 3 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 3 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 4 P HA 0.646 nan 4.420 nan 0.000 0.280 4 P C -0.749 176.586 177.300 0.059 0.000 1.272 4 P CA -0.474 62.649 63.100 0.038 0.000 0.819 4 P CB 1.019 32.764 31.700 0.074 0.000 1.122 5 A N 0.628 123.497 122.820 0.082 0.000 2.401 5 A HA 0.406 4.691 4.320 -0.059 0.000 0.259 5 A C -0.797 176.799 177.584 0.020 0.000 1.103 5 A CA -0.233 51.791 52.037 -0.022 0.000 0.789 5 A CB -0.545 18.375 19.000 -0.135 0.000 1.035 5 A HN 0.527 nan 8.150 nan 0.000 0.491 6 F N 3.833 123.669 119.950 -0.189 0.000 2.477 6 F HA 0.441 4.934 4.527 -0.057 0.000 0.335 6 F C -0.494 175.176 175.800 -0.217 0.000 1.130 6 F CA -0.674 57.245 58.000 -0.134 0.000 0.948 6 F CB 1.216 40.215 39.000 -0.002 0.000 1.154 6 F HN 0.611 nan 8.300 nan 0.000 0.439 7 H N 6.593 125.298 119.070 -0.610 0.000 2.641 7 H HA 0.319 4.840 4.556 -0.058 0.000 0.295 7 H C -2.465 172.355 175.328 -0.847 0.000 1.070 7 H CA -2.360 53.371 56.048 -0.527 0.000 1.257 7 H CB 0.772 30.365 29.762 -0.281 0.000 1.393 7 H HN 0.369 nan 8.280 nan 0.000 0.464 8 P HA 0.044 nan 4.420 nan 0.000 0.269 8 P C 1.082 178.282 177.300 -0.167 0.000 1.209 8 P CA 0.615 63.519 63.100 -0.326 0.000 0.776 8 P CB 0.678 32.375 31.700 -0.004 0.000 0.876 9 G N 0.454 109.205 108.800 -0.081 0.000 2.168 9 G HA2 -0.249 3.676 3.960 -0.059 0.000 0.263 9 G HA3 -0.249 3.676 3.960 -0.059 0.000 0.263 9 G C -0.068 174.800 174.900 -0.053 0.000 0.977 9 G CA 0.095 45.173 45.100 -0.036 0.000 0.659 9 G HN 0.591 nan 8.290 nan 0.000 0.533 10 E N -1.304 118.839 120.200 -0.096 0.000 2.359 10 E HA 0.618 4.933 4.350 -0.059 0.000 0.266 10 E C -0.700 175.867 176.600 -0.055 0.000 0.920 10 E CA -1.307 55.050 56.400 -0.071 0.000 0.788 10 E CB 1.844 31.500 29.700 -0.073 0.000 1.279 10 E HN 0.109 nan 8.360 nan 0.000 0.438 11 L N 2.430 123.635 121.223 -0.030 0.000 2.361 11 L HA 0.176 4.481 4.340 -0.059 0.000 0.278 11 L C -0.815 176.026 176.870 -0.047 0.000 1.113 11 L CA 0.207 55.038 54.840 -0.015 0.000 0.849 11 L CB -0.052 42.001 42.059 -0.010 0.000 1.155 11 L HN 0.360 nan 8.230 nan 0.000 0.452 12 N N 4.794 123.465 118.700 -0.047 0.000 2.444 12 N HA 0.323 5.028 4.740 -0.059 0.000 0.262 12 N C -1.308 173.992 175.510 -0.350 0.000 0.974 12 N CA -0.454 52.482 53.050 -0.190 0.000 0.933 12 N CB 2.171 40.629 38.487 -0.049 0.000 1.137 12 N HN 0.311 nan 8.380 nan 0.000 0.498 13 V N 3.717 123.366 119.914 -0.442 0.000 2.347 13 V HA 0.368 4.453 4.120 -0.059 0.000 0.280 13 V C -0.910 174.915 176.094 -0.449 0.000 1.021 13 V CA -0.597 61.526 62.300 -0.295 0.000 0.847 13 V CB -0.039 31.715 31.823 -0.116 0.000 0.990 13 V HN 0.472 nan 8.190 nan 0.000 0.444 14 Y N 2.020 122.413 120.300 0.156 0.000 2.393 14 Y HA 0.450 4.965 4.550 -0.060 0.000 0.341 14 Y C 1.227 177.275 175.900 0.247 0.000 0.988 14 Y CA -0.550 57.655 58.100 0.174 0.000 1.078 14 Y CB 2.275 40.825 38.460 0.150 0.000 1.203 14 Y HN 0.499 nan 8.280 nan 0.000 0.453 15 S N 1.140 117.028 115.700 0.314 0.000 2.502 15 S HA 0.248 4.683 4.470 -0.059 0.000 0.228 15 S C 0.726 175.490 174.600 0.273 0.000 1.061 15 S CA 0.156 58.483 58.200 0.211 0.000 0.935 15 S CB 0.122 63.389 63.200 0.111 0.000 0.809 15 S HN 0.707 nan 8.310 nan 0.000 0.510 16 A N 2.489 125.466 122.820 0.261 0.000 2.409 16 A HA 0.449 4.734 4.320 -0.059 0.000 0.267 16 A C -1.670 176.049 177.584 0.224 0.000 1.127 16 A CA -1.255 50.897 52.037 0.192 0.000 0.795 16 A CB 0.118 19.183 19.000 0.108 0.000 1.061 16 A HN 0.121 nan 8.150 nan 0.000 0.502 17 P HA -0.149 nan 4.420 nan 0.000 0.216 17 P C 1.746 178.972 177.300 -0.123 0.000 1.150 17 P CA 1.931 65.068 63.100 0.062 0.000 0.837 17 P CB 0.177 31.921 31.700 0.073 0.000 0.786 18 G N -0.318 108.443 108.800 -0.065 0.000 2.442 18 G HA2 -0.257 3.667 3.960 -0.059 0.000 0.219 18 G HA3 -0.257 3.667 3.960 -0.059 0.000 0.219 18 G C 1.207 176.019 174.900 -0.146 0.000 1.141 18 G CA 0.973 46.015 45.100 -0.096 0.000 0.763 18 G HN 0.184 nan 8.290 nan 0.000 0.554 19 D N -0.157 120.163 120.400 -0.132 0.000 2.084 19 D HA -0.089 4.516 4.640 -0.059 0.000 0.196 19 D C 2.578 178.588 176.300 -0.483 0.000 0.985 19 D CA 0.837 54.699 54.000 -0.229 0.000 0.826 19 D CB -0.687 40.065 40.800 -0.081 0.000 0.978 19 D HN 0.125 nan 8.370 nan 0.000 0.456 20 V N 0.572 120.191 119.914 -0.492 0.000 2.515 20 V HA -0.134 3.951 4.120 -0.059 0.000 0.250 20 V C 2.095 177.896 176.094 -0.489 0.000 1.058 20 V CA 1.860 63.788 62.300 -0.620 0.000 1.064 20 V CB -0.369 31.042 31.823 -0.686 0.000 0.675 20 V HN 0.182 nan 8.190 nan 0.000 0.461 21 A N -0.462 122.118 122.820 -0.400 0.000 1.898 21 A HA -0.201 4.084 4.320 -0.059 0.000 0.216 21 A C 1.956 179.391 177.584 -0.247 0.000 1.181 21 A CA 1.895 53.756 52.037 -0.293 0.000 0.620 21 A CB -0.629 18.233 19.000 -0.229 0.000 0.819 21 A HN 0.590 nan 8.150 nan 0.000 0.442 22 D N -0.258 119.995 120.400 -0.245 0.000 2.117 22 D HA -0.090 4.515 4.640 -0.059 0.000 0.198 22 D C 2.092 178.255 176.300 -0.228 0.000 0.982 22 D CA 1.426 55.305 54.000 -0.200 0.000 0.828 22 D CB -0.410 40.289 40.800 -0.169 0.000 0.967 22 D HN 0.215 nan 8.370 nan 0.000 0.464 23 V N 0.607 120.327 119.914 -0.322 0.000 2.358 23 V HA -0.196 3.889 4.120 -0.059 0.000 0.246 23 V C 2.587 178.480 176.094 -0.335 0.000 1.047 23 V CA 1.740 63.832 62.300 -0.346 0.000 1.035 23 V CB -0.519 31.005 31.823 -0.498 0.000 0.658 23 V HN 0.183 nan 8.190 nan 0.000 0.452 24 S N -0.242 115.267 115.700 -0.318 0.000 2.356 24 S HA -0.264 4.171 4.470 -0.059 0.000 0.223 24 S C 2.244 176.725 174.600 -0.199 0.000 1.032 24 S CA 2.054 60.099 58.200 -0.257 0.000 1.005 24 S CB -0.313 62.749 63.200 -0.229 0.000 0.867 24 S HN 0.568 nan 8.310 nan 0.000 0.449 25 R N 0.577 120.969 120.500 -0.180 0.000 2.070 25 R HA -0.053 4.251 4.340 -0.059 0.000 0.233 25 R C 2.424 178.649 176.300 -0.124 0.000 1.137 25 R CA 1.507 57.527 56.100 -0.134 0.000 0.945 25 R CB -0.872 29.356 30.300 -0.121 0.000 0.845 25 R HN 0.438 nan 8.270 nan 0.000 0.430 26 A N 1.446 124.184 122.820 -0.137 0.000 1.873 26 A HA -0.196 4.089 4.320 -0.059 0.000 0.218 26 A C 2.291 179.802 177.584 -0.123 0.000 1.193 26 A CA 1.679 53.647 52.037 -0.115 0.000 0.629 26 A CB -0.810 18.122 19.000 -0.114 0.000 0.826 26 A HN 0.405 nan 8.150 nan 0.000 0.447 27 L N -1.389 119.723 121.223 -0.185 0.000 2.079 27 L HA -0.199 4.106 4.340 -0.059 0.000 0.210 27 L C 2.841 179.638 176.870 -0.123 0.000 1.081 27 L CA 1.811 56.535 54.840 -0.193 0.000 0.752 27 L CB -0.384 41.481 42.059 -0.323 0.000 0.896 27 L HN 0.468 nan 8.230 nan 0.000 0.433 28 R N 0.227 120.659 120.500 -0.113 0.000 2.115 28 R HA -0.115 4.189 4.340 -0.059 0.000 0.230 28 R C 2.294 178.560 176.300 -0.057 0.000 1.111 28 R CA 0.907 56.960 56.100 -0.077 0.000 0.976 28 R CB -0.075 30.180 30.300 -0.075 0.000 0.870 28 R HN 0.320 nan 8.270 nan 0.000 0.445 29 L N 0.181 121.368 121.223 -0.060 0.000 2.083 29 L HA -0.147 4.158 4.340 -0.059 0.000 0.209 29 L C 2.431 179.281 176.870 -0.033 0.000 1.083 29 L CA 1.816 56.630 54.840 -0.044 0.000 0.752 29 L CB -0.699 41.333 42.059 -0.044 0.000 0.899 29 L HN 0.374 nan 8.230 nan 0.000 0.433 30 T N -2.806 111.727 114.554 -0.036 0.000 3.163 30 T HA 0.107 4.422 4.350 -0.059 0.000 0.260 30 T C 1.422 176.114 174.700 -0.014 0.000 1.156 30 T CA 0.648 62.736 62.100 -0.020 0.000 1.072 30 T CB 0.031 68.891 68.868 -0.013 0.000 0.937 30 T HN 0.573 nan 8.240 nan 0.000 0.528 31 G N 1.254 110.042 108.800 -0.020 0.000 2.176 31 G HA2 -0.238 3.687 3.960 -0.059 0.000 0.253 31 G HA3 -0.238 3.687 3.960 -0.059 0.000 0.253 31 G C 0.160 175.054 174.900 -0.010 0.000 0.979 31 G CA -0.145 44.948 45.100 -0.012 0.000 0.641 31 G HN 0.681 nan 8.290 nan 0.000 0.530 32 R N 0.385 120.874 120.500 -0.019 0.000 2.490 32 R HA 0.478 4.783 4.340 -0.059 0.000 0.280 32 R C 0.412 176.699 176.300 -0.022 0.000 1.077 32 R CA -0.386 55.704 56.100 -0.017 0.000 1.065 32 R CB 0.665 30.949 30.300 -0.026 0.000 1.003 32 R HN 0.217 nan 8.270 nan 0.000 0.470 33 R N 1.602 122.099 120.500 -0.004 0.000 2.254 33 R HA 0.209 4.514 4.340 -0.059 0.000 0.318 33 R C -0.534 175.770 176.300 0.007 0.000 1.031 33 R CA -0.485 55.618 56.100 0.005 0.000 0.905 33 R CB 1.338 31.653 30.300 0.026 0.000 1.050 33 R HN 0.275 nan 8.270 nan 0.000 0.456 34 V N 5.677 125.589 119.914 -0.002 0.000 2.408 34 V HA 0.187 4.271 4.120 -0.059 0.000 0.267 34 V C 0.292 176.415 176.094 0.049 0.000 1.047 34 V CA -0.085 62.211 62.300 -0.007 0.000 0.937 34 V CB 1.147 32.943 31.823 -0.046 0.000 0.999 34 V HN 0.631 nan 8.190 nan 0.000 0.472 35 M N 6.160 125.800 119.600 0.068 0.000 2.268 35 M HA 0.497 4.942 4.480 -0.059 0.000 0.344 35 M C -0.806 175.566 176.300 0.120 0.000 1.106 35 M CA -0.749 54.645 55.300 0.158 0.000 1.010 35 M CB 1.417 34.078 32.600 0.101 0.000 1.649 35 M HN 0.473 nan 8.290 nan 0.000 0.443 36 L N 4.434 125.773 121.223 0.194 0.000 2.313 36 L HA 0.609 4.914 4.340 -0.059 0.000 0.283 36 L C -1.083 175.865 176.870 0.130 0.000 1.013 36 L CA -0.397 54.517 54.840 0.122 0.000 0.816 36 L CB 1.575 43.687 42.059 0.089 0.000 1.236 36 L HN 0.468 nan 8.230 nan 0.000 0.419 37 V N 6.737 126.674 119.914 0.038 0.000 2.266 37 V HA 0.401 4.486 4.120 -0.059 0.000 0.271 37 V C -2.235 173.831 176.094 -0.047 0.000 1.032 37 V CA -1.458 60.825 62.300 -0.027 0.000 0.806 37 V CB 0.872 32.665 31.823 -0.050 0.000 1.052 37 V HN 0.700 nan 8.190 nan 0.000 0.449 38 P HA 0.296 nan 4.420 nan 0.000 0.271 38 P C 0.036 177.322 177.300 -0.023 0.000 1.226 38 P CA 0.409 63.483 63.100 -0.043 0.000 0.765 38 P CB 0.710 32.381 31.700 -0.048 0.000 0.835 39 T N -0.230 114.335 114.554 0.017 0.000 2.865 39 T HA 0.508 4.823 4.350 -0.059 0.000 0.294 39 T C 0.467 175.166 174.700 -0.001 0.000 1.119 39 T CA -0.856 61.240 62.100 -0.007 0.000 1.007 39 T CB 1.127 69.919 68.868 -0.126 0.000 1.225 39 T HN 0.133 nan 8.240 nan 0.000 0.515 40 M N 1.361 120.937 119.600 -0.039 0.000 2.475 40 M HA 0.342 4.787 4.480 -0.059 0.000 0.261 40 M C 1.279 177.587 176.300 0.013 0.000 1.177 40 M CA 0.271 55.522 55.300 -0.083 0.000 0.979 40 M CB -0.430 31.959 32.600 -0.352 0.000 1.482 40 M HN 1.209 nan 8.290 nan 0.000 0.484 41 G N 1.322 110.090 108.800 -0.054 0.000 2.645 41 G HA2 -0.123 3.802 3.960 -0.059 0.000 0.239 41 G HA3 -0.123 3.802 3.960 -0.059 0.000 0.239 41 G C 0.197 175.079 174.900 -0.030 0.000 1.331 41 G CA -0.132 44.935 45.100 -0.055 0.000 0.890 41 G HN 1.100 nan 8.290 nan 0.000 0.572 42 A N -2.048 120.782 122.820 0.017 0.000 2.519 42 A HA -0.036 4.249 4.320 -0.059 0.000 0.297 42 A C 0.689 178.277 177.584 0.006 0.000 1.472 42 A CA 1.675 53.736 52.037 0.040 0.000 0.739 42 A CB -1.989 17.047 19.000 0.060 0.000 1.096 42 A HN 1.819 nan 8.150 nan 0.000 0.414 43 L N 1.204 122.380 121.223 -0.077 0.000 2.416 43 L HA 0.573 4.878 4.340 -0.059 0.000 0.272 43 L C 0.877 177.845 176.870 0.164 0.000 1.161 43 L CA 0.046 54.835 54.840 -0.086 0.000 0.845 43 L CB 0.415 42.418 42.059 -0.092 0.000 1.119 43 L HN 0.852 nan 8.230 nan 0.000 0.464 44 H N -0.676 118.661 119.070 0.445 0.000 2.960 44 H HA 0.322 4.843 4.556 -0.059 0.000 0.303 44 H C 0.254 175.665 175.328 0.140 0.000 1.412 44 H CA -1.008 55.162 56.048 0.204 0.000 1.227 44 H CB 0.548 30.393 29.762 0.138 0.000 1.912 44 H HN 0.332 nan 8.280 nan 0.000 0.583 45 E N 0.161 120.564 120.200 0.338 0.000 2.209 45 E HA -0.056 4.258 4.350 -0.059 0.000 0.196 45 E C 2.140 178.856 176.600 0.194 0.000 0.993 45 E CA 1.887 58.405 56.400 0.196 0.000 0.819 45 E CB -0.767 29.002 29.700 0.115 0.000 0.745 45 E HN 0.805 nan 8.360 nan 0.000 0.477 46 G N -0.899 108.108 108.800 0.346 0.000 2.421 46 G HA2 -0.290 3.635 3.960 -0.059 0.000 0.216 46 G HA3 -0.290 3.635 3.960 -0.059 0.000 0.216 46 G C 1.115 176.008 174.900 -0.012 0.000 1.171 46 G CA 1.165 46.356 45.100 0.152 0.000 0.775 46 G HN 0.412 nan 8.290 nan 0.000 0.543 47 H N 0.152 119.206 119.070 -0.027 0.000 2.387 47 H HA 0.099 4.619 4.556 -0.060 0.000 0.299 47 H C 2.515 177.828 175.328 -0.025 0.000 1.090 47 H CA 0.933 56.936 56.048 -0.074 0.000 1.332 47 H CB -0.085 29.572 29.762 -0.175 0.000 1.386 47 H HN 0.248 nan 8.280 nan 0.000 0.516 48 L N 0.019 121.310 121.223 0.113 0.000 2.217 48 L HA -0.044 4.261 4.340 -0.059 0.000 0.211 48 L C 2.687 179.579 176.870 0.036 0.000 1.107 48 L CA 0.500 55.378 54.840 0.064 0.000 0.783 48 L CB -0.419 41.679 42.059 0.066 0.000 0.919 48 L HN 0.353 nan 8.230 nan 0.000 0.442 49 A N 0.747 123.597 122.820 0.049 0.000 1.940 49 A HA -0.157 4.128 4.320 -0.059 0.000 0.219 49 A C 2.232 179.829 177.584 0.023 0.000 1.176 49 A CA 1.398 53.459 52.037 0.040 0.000 0.631 49 A CB -0.536 18.499 19.000 0.059 0.000 0.814 49 A HN 0.388 nan 8.150 nan 0.000 0.446 50 L N -0.783 120.456 121.223 0.028 0.000 2.072 50 L HA -0.101 4.204 4.340 -0.059 0.000 0.205 50 L C 2.468 179.231 176.870 -0.179 0.000 1.079 50 L CA 0.920 55.758 54.840 -0.003 0.000 0.752 50 L CB -1.057 41.035 42.059 0.056 0.000 0.906 50 L HN 0.203 nan 8.230 nan 0.000 0.436 51 V N 0.517 120.362 119.914 -0.114 0.000 2.287 51 V HA -0.289 3.796 4.120 -0.059 0.000 0.248 51 V C 2.743 178.734 176.094 -0.171 0.000 1.053 51 V CA 1.874 64.086 62.300 -0.148 0.000 1.027 51 V CB -0.629 31.158 31.823 -0.059 0.000 0.646 51 V HN 0.422 nan 8.190 nan 0.000 0.447 52 R N -0.038 120.401 120.500 -0.100 0.000 2.081 52 R HA -0.107 4.198 4.340 -0.059 0.000 0.235 52 R C 2.443 178.681 176.300 -0.104 0.000 1.131 52 R CA 1.418 57.473 56.100 -0.075 0.000 0.960 52 R CB -0.640 29.645 30.300 -0.025 0.000 0.856 52 R HN 0.543 nan 8.270 nan 0.000 0.436 53 A N 1.317 124.062 122.820 -0.124 0.000 1.908 53 A HA -0.167 4.118 4.320 -0.059 0.000 0.218 53 A C 2.379 179.789 177.584 -0.291 0.000 1.181 53 A CA 1.829 53.807 52.037 -0.098 0.000 0.627 53 A CB -0.723 18.310 19.000 0.055 0.000 0.818 53 A HN 0.412 nan 8.150 nan 0.000 0.445 54 A N -0.302 122.054 122.820 -0.774 0.000 1.902 54 A HA -0.168 4.117 4.320 -0.059 0.000 0.217 54 A C 2.123 179.534 177.584 -0.287 0.000 1.181 54 A CA 2.095 53.600 52.037 -0.886 0.000 0.623 54 A CB -0.459 17.965 19.000 -0.960 0.000 0.818 54 A HN 0.551 nan 8.150 nan 0.000 0.443 55 K N 0.217 120.496 120.400 -0.201 0.000 2.147 55 K HA -0.188 4.097 4.320 -0.059 0.000 0.205 55 K C 2.013 178.590 176.600 -0.039 0.000 1.049 55 K CA 1.567 57.802 56.287 -0.086 0.000 0.936 55 K CB -0.138 32.324 32.500 -0.062 0.000 0.722 55 K HN 0.552 nan 8.250 nan 0.000 0.446 56 R N -0.080 120.400 120.500 -0.033 0.000 2.339 56 R HA 0.051 4.356 4.340 -0.059 0.000 0.199 56 R C -0.378 175.939 176.300 0.028 0.000 1.018 56 R CA 0.265 56.368 56.100 0.005 0.000 1.036 56 R CB -0.165 30.145 30.300 0.015 0.000 0.899 56 R HN -0.122 nan 8.270 nan 0.000 0.473 57 V N 3.426 123.361 119.914 0.034 0.000 2.439 57 V HA 0.192 4.277 4.120 -0.059 0.000 0.271 57 V C -2.058 174.062 176.094 0.044 0.000 1.040 57 V CA -1.965 60.373 62.300 0.064 0.000 1.002 57 V CB 0.840 32.731 31.823 0.115 0.000 1.000 57 V HN 0.163 nan 8.190 nan 0.000 0.477 58 P HA 0.120 nan 4.420 nan 0.000 0.261 58 P C 0.992 178.310 177.300 0.030 0.000 1.183 58 P CA 1.391 64.510 63.100 0.031 0.000 0.761 58 P CB 0.395 32.112 31.700 0.029 0.000 0.785 59 G N 2.287 111.104 108.800 0.028 0.000 2.155 59 G HA2 -0.257 3.668 3.960 -0.059 0.000 0.257 59 G HA3 -0.257 3.668 3.960 -0.059 0.000 0.257 59 G C 0.327 175.244 174.900 0.027 0.000 0.983 59 G CA 0.279 45.396 45.100 0.027 0.000 0.676 59 G HN 0.755 nan 8.290 nan 0.000 0.528 60 S N -1.192 114.526 115.700 0.029 0.000 2.562 60 S HA 0.581 5.016 4.470 -0.059 0.000 0.281 60 S C 0.313 174.928 174.600 0.026 0.000 1.333 60 S CA -0.011 58.206 58.200 0.027 0.000 1.052 60 S CB 2.497 65.712 63.200 0.025 0.000 0.884 60 S HN 1.565 nan 8.310 nan 0.000 0.506 61 V N 3.722 123.644 119.914 0.014 0.000 2.459 61 V HA 0.551 4.635 4.120 -0.059 0.000 0.295 61 V C -0.655 175.447 176.094 0.014 0.000 1.029 61 V CA -0.733 61.580 62.300 0.023 0.000 0.874 61 V CB 1.579 33.383 31.823 -0.031 0.000 0.985 61 V HN 0.882 nan 8.190 nan 0.000 0.438 62 V N 7.452 127.384 119.914 0.029 0.000 2.383 62 V HA 0.409 4.493 4.120 -0.059 0.000 0.275 62 V C -0.057 176.060 176.094 0.038 0.000 1.036 62 V CA -0.437 61.866 62.300 0.005 0.000 0.889 62 V CB 1.489 33.293 31.823 -0.031 0.000 0.985 62 V HN 0.660 nan 8.190 nan 0.000 0.459 63 V N 6.085 126.020 119.914 0.034 0.000 2.370 63 V HA 0.401 4.486 4.120 -0.059 0.000 0.283 63 V C -0.061 176.073 176.094 0.067 0.000 1.023 63 V CA -0.520 61.819 62.300 0.066 0.000 0.857 63 V CB 1.701 33.550 31.823 0.044 0.000 0.985 63 V HN 0.604 nan 8.190 nan 0.000 0.443 64 V N 4.816 124.781 119.914 0.085 0.000 2.357 64 V HA 0.440 4.525 4.120 -0.059 0.000 0.284 64 V C 0.386 176.551 176.094 0.118 0.000 1.018 64 V CA -0.379 61.961 62.300 0.067 0.000 0.841 64 V CB 1.946 33.787 31.823 0.030 0.000 0.991 64 V HN 0.994 nan 8.190 nan 0.000 0.437 65 S N 5.957 121.732 115.700 0.124 0.000 2.554 65 S HA 0.778 5.212 4.470 -0.059 0.000 0.278 65 S C -0.656 173.983 174.600 0.066 0.000 1.242 65 S CA -0.606 57.683 58.200 0.148 0.000 1.051 65 S CB 1.216 64.546 63.200 0.216 0.000 0.986 65 S HN 0.505 nan 8.310 nan 0.000 0.502 66 I N 3.282 123.871 120.570 0.032 0.000 2.411 66 I HA 0.572 4.707 4.170 -0.059 0.000 0.284 66 I C -1.202 174.973 176.117 0.096 0.000 1.012 66 I CA -0.448 60.873 61.300 0.034 0.000 1.119 66 I CB 1.239 39.245 38.000 0.010 0.000 1.261 66 I HN 0.731 nan 8.210 nan 0.000 0.448 67 F N 6.548 126.452 119.950 -0.077 0.000 2.639 67 F HA 0.509 5.001 4.527 -0.060 0.000 0.320 67 F C -1.669 174.115 175.800 -0.027 0.000 1.128 67 F CA -0.644 57.315 58.000 -0.068 0.000 1.037 67 F CB 1.404 40.348 39.000 -0.093 0.000 1.288 67 F HN -0.009 nan 8.300 nan 0.000 0.463 68 V N 4.866 124.369 119.914 -0.686 0.000 2.347 68 V HA 0.326 4.411 4.120 -0.059 0.000 0.280 68 V C -0.432 175.117 176.094 -0.910 0.000 1.021 68 V CA -0.765 61.200 62.300 -0.558 0.000 0.847 68 V CB 1.338 32.947 31.823 -0.358 0.000 0.990 68 V HN 0.674 nan 8.190 nan 0.000 0.444 69 N N 6.746 125.187 118.700 -0.433 0.000 2.408 69 N HA 0.365 5.070 4.740 -0.059 0.000 0.257 69 N C -1.814 173.680 175.510 -0.027 0.000 1.064 69 N CA -1.885 51.061 53.050 -0.172 0.000 0.952 69 N CB 1.758 40.338 38.487 0.155 0.000 1.093 69 N HN 0.282 nan 8.380 nan 0.000 0.490 70 P HA -0.047 nan 4.420 nan 0.000 0.242 70 P C 1.204 178.481 177.300 -0.039 0.000 1.197 70 P CA 0.580 63.635 63.100 -0.075 0.000 0.765 70 P CB 0.220 31.838 31.700 -0.137 0.000 0.936 71 M N 0.268 119.824 119.600 -0.074 0.000 2.191 71 M HA -0.098 4.347 4.480 -0.059 0.000 0.262 71 M C 1.904 178.201 176.300 -0.005 0.000 1.083 71 M CA 1.716 56.972 55.300 -0.073 0.000 1.154 71 M CB -0.680 31.865 32.600 -0.091 0.000 1.344 71 M HN 0.039 nan 8.290 nan 0.000 0.431 72 Q N -0.838 118.955 119.800 -0.011 0.000 2.515 72 Q HA -0.010 4.295 4.340 -0.059 0.000 0.212 72 Q C -0.525 175.395 176.000 -0.133 0.000 0.970 72 Q CA 0.391 56.109 55.803 -0.141 0.000 0.941 72 Q CB -0.341 28.198 28.738 -0.331 0.000 0.998 72 Q HN 0.264 nan 8.270 nan 0.000 0.518 73 F N 0.346 120.296 119.950 0.000 0.000 2.425 73 F HA 0.710 5.203 4.527 -0.058 0.000 0.331 73 F C 0.821 176.615 175.800 -0.011 0.000 1.085 73 F CA -0.033 57.967 58.000 0.001 0.000 1.028 73 F CB 2.097 41.083 39.000 -0.023 0.000 1.177 73 F HN 0.067 nan 8.300 nan 0.000 0.487 82 Y N 4.061 124.313 120.300 -0.080 0.000 2.442 82 Y HA 0.464 4.979 4.550 -0.058 0.000 0.330 82 Y C -2.065 173.863 175.900 0.047 0.000 1.129 82 Y CA -1.568 56.547 58.100 0.026 0.000 1.365 82 Y CB 0.657 39.106 38.460 -0.018 0.000 1.233 82 Y HN 0.222 nan 8.280 nan 0.000 0.529 83 P HA 0.157 nan 4.420 nan 0.000 0.271 83 P C -1.373 175.885 177.300 -0.070 0.000 1.226 83 P CA -0.034 62.961 63.100 -0.174 0.000 0.765 83 P CB 0.636 32.227 31.700 -0.181 0.000 0.835 84 R N 1.686 122.189 120.500 0.005 0.000 2.310 84 R HA 0.497 4.802 4.340 -0.059 0.000 0.324 84 R C 0.161 176.470 176.300 0.015 0.000 0.955 84 R CA -0.327 55.797 56.100 0.041 0.000 0.830 84 R CB 0.977 31.301 30.300 0.040 0.000 1.154 84 R HN 0.424 nan 8.270 nan 0.000 0.458 85 T N -0.853 113.714 114.554 0.021 0.000 3.504 85 T HA 0.242 4.557 4.350 -0.059 0.000 0.286 85 T C -1.918 172.789 174.700 0.012 0.000 1.530 85 T CA -1.480 60.627 62.100 0.012 0.000 1.652 85 T CB 0.981 69.856 68.868 0.012 0.000 0.895 85 T HN 0.280 nan 8.240 nan 0.000 0.674 86 P HA -0.013 nan 4.420 nan 0.000 0.223 86 P C 0.778 178.081 177.300 0.004 0.000 1.151 86 P CA 0.789 63.893 63.100 0.008 0.000 0.787 86 P CB 0.370 32.075 31.700 0.008 0.000 0.788 87 D N 0.410 120.812 120.400 0.003 0.000 2.103 87 D HA -0.130 4.475 4.640 -0.059 0.000 0.199 87 D C 1.414 177.716 176.300 0.003 0.000 0.978 87 D CA 1.078 55.079 54.000 0.002 0.000 0.829 87 D CB -0.440 40.360 40.800 0.001 0.000 0.981 87 D HN 0.097 nan 8.370 nan 0.000 0.464 88 D N 1.386 121.790 120.400 0.006 0.000 2.103 88 D HA -0.154 4.451 4.640 -0.059 0.000 0.190 88 D C 1.614 177.919 176.300 0.009 0.000 0.997 88 D CA 1.000 55.006 54.000 0.010 0.000 0.833 88 D CB -0.475 40.334 40.800 0.016 0.000 0.961 88 D HN 0.113 nan 8.370 nan 0.000 0.447 89 D N 0.311 120.714 120.400 0.005 0.000 2.126 89 D HA -0.164 4.441 4.640 -0.059 0.000 0.190 89 D C 2.348 178.647 176.300 -0.001 0.000 1.001 89 D CA 0.675 54.673 54.000 -0.003 0.000 0.841 89 D CB -0.539 40.254 40.800 -0.013 0.000 0.949 89 D HN 0.243 nan 8.370 nan 0.000 0.446 90 L N 0.437 121.660 121.223 0.000 0.000 2.083 90 L HA -0.144 4.161 4.340 -0.059 0.000 0.209 90 L C 2.568 179.439 176.870 0.001 0.000 1.083 90 L CA 1.038 55.879 54.840 0.000 0.000 0.752 90 L CB -0.499 41.558 42.059 -0.003 0.000 0.899 90 L HN -0.007 nan 8.230 nan 0.000 0.433 91 A N -0.144 122.677 122.820 0.002 0.000 1.902 91 A HA -0.244 4.041 4.320 -0.059 0.000 0.217 91 A C 2.235 179.823 177.584 0.006 0.000 1.181 91 A CA 1.524 53.563 52.037 0.003 0.000 0.623 91 A CB -0.457 18.545 19.000 0.004 0.000 0.818 91 A HN 0.482 nan 8.150 nan 0.000 0.443 92 Q N -0.378 119.428 119.800 0.010 0.000 2.084 92 Q HA -0.111 4.194 4.340 -0.059 0.000 0.202 92 Q C 2.127 178.134 176.000 0.011 0.000 0.978 92 Q CA 1.423 57.235 55.803 0.015 0.000 0.844 92 Q CB -0.374 28.377 28.738 0.022 0.000 0.898 92 Q HN 0.671 nan 8.270 nan 0.000 0.426 93 L N 0.171 121.399 121.223 0.007 0.000 2.017 93 L HA -0.196 4.109 4.340 -0.059 0.000 0.208 93 L C 2.690 179.565 176.870 0.008 0.000 1.073 93 L CA 1.203 56.048 54.840 0.007 0.000 0.745 93 L CB -0.444 41.621 42.059 0.009 0.000 0.894 93 L HN 0.208 nan 8.230 nan 0.000 0.432 94 R N 0.171 120.674 120.500 0.005 0.000 2.083 94 R HA -0.206 4.099 4.340 -0.059 0.000 0.237 94 R C 2.343 178.645 176.300 0.002 0.000 1.137 94 R CA 1.646 57.747 56.100 0.001 0.000 0.951 94 R CB -0.301 29.997 30.300 -0.004 0.000 0.851 94 R HN 0.368 nan 8.270 nan 0.000 0.434 95 A N 0.763 123.585 122.820 0.004 0.000 1.978 95 A HA -0.142 4.143 4.320 -0.059 0.000 0.220 95 A C 1.611 179.199 177.584 0.006 0.000 1.170 95 A CA 1.448 53.488 52.037 0.005 0.000 0.636 95 A CB -0.232 18.774 19.000 0.009 0.000 0.810 95 A HN 0.329 nan 8.150 nan 0.000 0.448 96 E N -1.244 118.959 120.200 0.006 0.000 2.502 96 E HA 0.153 4.468 4.350 -0.059 0.000 0.194 96 E C 1.226 177.828 176.600 0.003 0.000 1.062 96 E CA 0.654 57.057 56.400 0.004 0.000 0.867 96 E CB -0.266 29.435 29.700 0.001 0.000 0.888 96 E HN 0.805 nan 8.360 nan 0.000 0.510 97 G N 1.345 110.149 108.800 0.007 0.000 2.147 97 G HA2 -0.284 3.641 3.960 -0.059 0.000 0.244 97 G HA3 -0.284 3.641 3.960 -0.059 0.000 0.244 97 G C 0.418 175.331 174.900 0.022 0.000 1.005 97 G CA 0.363 45.470 45.100 0.011 0.000 0.713 97 G HN 0.185 nan 8.290 nan 0.000 0.515 98 V N 0.242 120.168 119.914 0.021 0.000 2.572 98 V HA 0.201 4.286 4.120 -0.059 0.000 0.291 98 V C 1.421 177.555 176.094 0.067 0.000 1.039 98 V CA 1.027 63.349 62.300 0.037 0.000 1.055 98 V CB 1.347 33.186 31.823 0.026 0.000 0.969 98 V HN 0.539 nan 8.190 nan 0.000 0.482 99 E N 4.073 124.346 120.200 0.122 0.000 2.400 99 E HA 0.278 4.593 4.350 -0.059 0.000 0.195 99 E C -0.139 176.627 176.600 0.276 0.000 1.012 99 E CA 0.435 56.955 56.400 0.199 0.000 0.875 99 E CB 0.506 30.422 29.700 0.361 0.000 0.859 99 E HN 0.607 nan 8.360 nan 0.000 0.498 100 I N 0.868 121.571 120.570 0.223 0.000 2.534 100 I HA 0.406 4.541 4.170 -0.059 0.000 0.288 100 I C -0.959 175.259 176.117 0.168 0.000 1.077 100 I CA -0.962 60.481 61.300 0.239 0.000 1.051 100 I CB 2.016 40.188 38.000 0.286 0.000 1.234 100 I HN -0.139 nan 8.210 nan 0.000 0.425 101 A N 6.060 128.968 122.820 0.147 0.000 2.318 101 A HA 0.718 5.003 4.320 -0.059 0.000 0.324 101 A C -1.271 176.472 177.584 0.265 0.000 1.170 101 A CA -0.330 51.796 52.037 0.150 0.000 0.810 101 A CB 0.928 19.971 19.000 0.071 0.000 1.198 101 A HN 0.538 nan 8.150 nan 0.000 0.484 102 F N 3.582 123.585 119.950 0.089 0.000 2.402 102 F HA 0.550 5.041 4.527 -0.060 0.000 0.355 102 F C 0.438 176.283 175.800 0.076 0.000 1.123 102 F CA -0.783 57.277 58.000 0.100 0.000 1.021 102 F CB 1.708 40.752 39.000 0.073 0.000 1.160 102 F HN 0.457 nan 8.300 nan 0.000 0.451 103 T N 5.434 119.892 114.554 -0.160 0.000 3.401 103 T HA 0.432 4.747 4.350 -0.059 0.000 0.341 103 T C -2.934 171.599 174.700 -0.279 0.000 1.674 103 T CA -1.776 60.202 62.100 -0.204 0.000 1.600 103 T CB 0.350 69.200 68.868 -0.031 0.000 0.974 103 T HN 0.355 nan 8.240 nan 0.000 0.672 104 P HA 0.236 nan 4.420 nan 0.000 0.274 104 P C 0.506 177.762 177.300 -0.073 0.000 1.237 104 P CA -0.047 62.806 63.100 -0.412 0.000 0.793 104 P CB 0.843 32.090 31.700 -0.756 0.000 0.977 105 T N -1.991 112.567 114.554 0.006 0.000 2.828 105 T HA 0.129 4.444 4.350 -0.059 0.000 0.290 105 T C 1.389 176.227 174.700 0.229 0.000 1.019 105 T CA -0.125 62.047 62.100 0.119 0.000 1.031 105 T CB -0.402 68.514 68.868 0.080 0.000 1.001 105 T HN 0.310 nan 8.240 nan 0.000 0.531 106 T N 1.366 116.114 114.554 0.322 0.000 2.788 106 T HA -0.029 4.285 4.350 -0.059 0.000 0.268 106 T C 2.388 177.258 174.700 0.283 0.000 1.044 106 T CA 1.333 63.686 62.100 0.420 0.000 1.139 106 T CB -0.808 68.220 68.868 0.265 0.000 0.867 106 T HN 0.802 nan 8.240 nan 0.000 0.454 107 A N 1.379 124.299 122.820 0.167 0.000 1.933 107 A HA 0.138 4.423 4.320 -0.059 0.000 0.218 107 A C 2.601 180.230 177.584 0.075 0.000 1.175 107 A CA 1.810 53.917 52.037 0.116 0.000 0.628 107 A CB -0.979 18.069 19.000 0.079 0.000 0.814 107 A HN 0.511 nan 8.150 nan 0.000 0.444 108 A N -1.300 121.546 122.820 0.044 0.000 1.968 108 A HA 0.007 4.292 4.320 -0.059 0.000 0.217 108 A C 2.117 179.650 177.584 -0.086 0.000 1.169 108 A CA 1.657 53.690 52.037 -0.007 0.000 0.638 108 A CB -0.349 18.651 19.000 -0.001 0.000 0.812 108 A HN 0.427 nan 8.150 nan 0.000 0.446 109 M N -2.121 117.384 119.600 -0.158 0.000 2.388 109 M HA 0.098 4.543 4.480 -0.059 0.000 0.265 109 M C -0.095 175.849 176.300 -0.594 0.000 1.088 109 M CA 1.108 56.139 55.300 -0.449 0.000 1.134 109 M CB -0.513 31.645 32.600 -0.735 0.000 1.384 109 M HN 0.464 nan 8.290 nan 0.000 0.447 110 Y N -0.014 120.313 120.300 0.044 0.000 2.473 110 Y HA 0.276 4.791 4.550 -0.059 0.000 0.345 110 Y C -1.518 174.410 175.900 0.046 0.000 0.932 110 Y CA -1.943 56.192 58.100 0.059 0.000 1.124 110 Y CB -0.210 38.308 38.460 0.097 0.000 1.162 110 Y HN 0.110 nan 8.280 nan 0.000 0.629 111 P HA -0.081 nan 4.420 nan 0.000 0.223 111 P C 0.169 177.516 177.300 0.079 0.000 1.151 111 P CA 1.432 64.578 63.100 0.076 0.000 0.787 111 P CB 0.614 32.335 31.700 0.035 0.000 0.788 112 D N -0.572 119.885 120.400 0.094 0.000 2.538 112 D HA 0.223 4.828 4.640 -0.059 0.000 0.231 112 D C 1.273 177.634 176.300 0.102 0.000 1.229 112 D CA 0.312 54.360 54.000 0.080 0.000 0.828 112 D CB 0.937 41.773 40.800 0.059 0.000 1.035 112 D HN 0.087 nan 8.370 nan 0.000 0.495 113 G N 1.627 110.511 108.800 0.140 0.000 2.566 113 G HA2 -0.308 3.617 3.960 -0.059 0.000 0.280 113 G HA3 -0.308 3.617 3.960 -0.059 0.000 0.280 113 G C -0.121 174.874 174.900 0.158 0.000 1.225 113 G CA -0.489 44.685 45.100 0.124 0.000 0.966 113 G HN 0.306 nan 8.290 nan 0.000 0.560 114 L N 1.587 122.858 121.223 0.081 0.000 2.288 114 L HA 0.489 4.794 4.340 -0.059 0.000 0.283 114 L C 1.456 178.374 176.870 0.080 0.000 1.072 114 L CA -0.314 54.578 54.840 0.087 0.000 0.862 114 L CB 1.106 43.178 42.059 0.023 0.000 1.245 114 L HN 0.716 nan 8.230 nan 0.000 0.432 115 R N 1.102 121.660 120.500 0.098 0.000 1.747 115 R HA 0.285 4.590 4.340 -0.059 0.000 0.136 115 R C 0.073 176.409 176.300 0.059 0.000 2.116 115 R CA -0.175 55.965 56.100 0.066 0.000 1.739 115 R CB 0.337 30.671 30.300 0.058 0.000 1.333 115 R HN 0.414 nan 8.270 nan 0.000 0.480 116 T N 1.801 116.387 114.554 0.053 0.000 2.870 116 T HA 0.223 4.538 4.350 -0.059 0.000 0.300 116 T C -0.046 174.696 174.700 0.070 0.000 0.989 116 T CA -0.006 62.120 62.100 0.044 0.000 1.139 116 T CB 1.095 69.974 68.868 0.018 0.000 0.920 116 T HN 0.584 nan 8.240 nan 0.000 0.537 117 T N -1.122 113.475 114.554 0.072 0.000 2.865 117 T HA 0.626 4.941 4.350 -0.059 0.000 0.294 117 T C -0.556 174.209 174.700 0.110 0.000 1.119 117 T CA -0.898 61.261 62.100 0.098 0.000 1.007 117 T CB 0.976 69.901 68.868 0.095 0.000 1.225 117 T HN 0.273 nan 8.240 nan 0.000 0.515 118 V N 1.999 121.995 119.914 0.137 0.000 2.465 118 V HA 0.498 4.583 4.120 -0.059 0.000 0.279 118 V C -0.000 176.168 176.094 0.123 0.000 1.045 118 V CA -0.439 61.971 62.300 0.182 0.000 0.938 118 V CB 1.096 33.044 31.823 0.208 0.000 0.986 118 V HN 0.971 nan 8.190 nan 0.000 0.467 119 Q N 7.192 127.066 119.800 0.124 0.000 2.398 119 Q HA 0.460 4.765 4.340 -0.059 0.000 0.251 119 Q C -2.480 173.541 176.000 0.035 0.000 0.999 119 Q CA -1.354 54.493 55.803 0.074 0.000 0.874 119 Q CB 1.264 30.045 28.738 0.071 0.000 1.215 119 Q HN 0.541 nan 8.270 nan 0.000 0.470 120 P HA 0.281 nan 4.420 nan 0.000 0.273 120 P C -0.041 177.229 177.300 -0.049 0.000 1.250 120 P CA -0.402 62.671 63.100 -0.046 0.000 0.793 120 P CB 0.579 32.265 31.700 -0.024 0.000 1.011 121 G N 0.784 109.531 108.800 -0.089 0.000 2.611 121 G HA2 0.178 4.103 3.960 -0.059 0.000 0.273 121 G HA3 0.178 4.103 3.960 -0.059 0.000 0.273 121 G C -1.439 173.427 174.900 -0.057 0.000 1.305 121 G CA -0.767 44.290 45.100 -0.072 0.000 1.010 121 G HN 0.357 nan 8.290 nan 0.000 0.509 122 P HA -0.118 nan 4.420 nan 0.000 0.221 122 P C 1.967 179.237 177.300 -0.049 0.000 1.145 122 P CA 0.352 63.430 63.100 -0.037 0.000 0.795 122 P CB 0.098 31.778 31.700 -0.033 0.000 0.775 123 L N 0.355 121.528 121.223 -0.084 0.000 2.187 123 L HA -0.091 4.214 4.340 -0.059 0.000 0.213 123 L C 2.223 179.028 176.870 -0.109 0.000 1.100 123 L CA 1.908 56.679 54.840 -0.114 0.000 0.765 123 L CB -1.435 40.524 42.059 -0.166 0.000 0.904 123 L HN -0.067 nan 8.230 nan 0.000 0.437 124 A N -0.855 121.920 122.820 -0.076 0.000 2.168 124 A HA 0.198 4.483 4.320 -0.059 0.000 0.215 124 A C 2.251 179.931 177.584 0.160 0.000 1.152 124 A CA 0.988 53.057 52.037 0.053 0.000 0.716 124 A CB -0.802 18.258 19.000 0.100 0.000 0.794 124 A HN 0.536 nan 8.150 nan 0.000 0.465 125 A N -0.647 122.212 122.820 0.064 0.000 2.238 125 A HA 0.251 4.536 4.320 -0.059 0.000 0.208 125 A C 0.701 178.308 177.584 0.039 0.000 1.177 125 A CA 0.185 52.255 52.037 0.056 0.000 0.804 125 A CB -0.020 18.995 19.000 0.024 0.000 0.823 125 A HN 0.582 nan 8.150 nan 0.000 0.482 126 E N -1.435 118.780 120.200 0.025 0.000 2.299 126 E HA 0.619 4.934 4.350 -0.059 0.000 0.260 126 E C 0.274 176.852 176.600 -0.037 0.000 0.944 126 E CA -0.764 55.618 56.400 -0.029 0.000 0.815 126 E CB 1.175 30.832 29.700 -0.071 0.000 1.252 126 E HN 0.173 nan 8.360 nan 0.000 0.418 127 L N -0.108 121.006 121.223 -0.183 0.000 4.990 127 L HA -0.439 3.866 4.340 -0.059 0.000 0.053 127 L C 1.732 178.593 176.870 -0.014 0.000 3.174 127 L CA 1.358 55.962 54.840 -0.394 0.000 1.483 127 L CB -1.116 40.693 42.059 -0.417 0.000 2.968 127 L HN 0.632 nan 8.230 nan 0.000 0.908 128 E N 0.505 120.818 120.200 0.188 0.000 2.209 128 E HA -0.135 4.180 4.350 -0.059 0.000 0.196 128 E C 1.854 178.531 176.600 0.128 0.000 0.993 128 E CA 1.509 58.046 56.400 0.229 0.000 0.819 128 E CB -0.374 29.486 29.700 0.266 0.000 0.745 128 E HN 0.741 nan 8.360 nan 0.000 0.477 129 G N 0.173 109.107 108.800 0.224 0.000 2.777 129 G HA2 -0.011 3.914 3.960 -0.059 0.000 0.211 129 G HA3 -0.011 3.914 3.960 -0.059 0.000 0.211 129 G C 1.537 176.488 174.900 0.084 0.000 1.149 129 G CA 0.507 45.712 45.100 0.174 0.000 0.785 129 G HN 0.358 nan 8.290 nan 0.000 0.536 130 G N 2.274 111.112 108.800 0.063 0.000 2.514 130 G HA2 -0.172 3.753 3.960 -0.059 0.000 0.217 130 G HA3 -0.172 3.753 3.960 -0.059 0.000 0.217 130 G C 0.554 175.474 174.900 0.035 0.000 1.198 130 G CA 1.323 46.447 45.100 0.039 0.000 0.780 130 G HN 0.469 nan 8.290 nan 0.000 0.565 131 P HA 0.039 nan 4.420 nan 0.000 0.229 131 P C 0.325 177.624 177.300 -0.001 0.000 1.160 131 P CA 0.652 63.762 63.100 0.017 0.000 0.777 131 P CB 0.349 32.058 31.700 0.016 0.000 0.814 132 R N 0.378 120.872 120.500 -0.010 0.000 2.629 132 R HA 0.234 4.539 4.340 -0.059 0.000 0.277 132 R C -2.098 174.208 176.300 0.010 0.000 1.637 132 R CA -1.338 54.745 56.100 -0.028 0.000 1.663 132 R CB 1.051 31.280 30.300 -0.117 0.000 1.228 132 R HN 0.063 nan 8.270 nan 0.000 0.632 133 P HA -0.093 nan 4.420 nan 0.000 0.230 133 P C 1.075 178.405 177.300 0.050 0.000 1.158 133 P CA 1.190 64.318 63.100 0.046 0.000 0.769 133 P CB 0.307 32.028 31.700 0.035 0.000 0.807 134 T N -5.990 108.583 114.554 0.032 0.000 3.054 134 T HA 0.065 4.380 4.350 -0.059 0.000 0.255 134 T C 1.624 176.318 174.700 -0.010 0.000 1.035 134 T CA 0.019 62.132 62.100 0.022 0.000 0.941 134 T CB -0.930 67.947 68.868 0.014 0.000 1.026 134 T HN 0.007 nan 8.240 nan 0.000 0.533 135 H N 1.153 120.132 119.070 -0.153 0.000 2.290 135 H HA -0.011 4.510 4.556 -0.059 0.000 0.298 135 H C 1.264 176.406 175.328 -0.311 0.000 1.087 135 H CA 1.919 57.775 56.048 -0.321 0.000 1.291 135 H CB -0.599 28.828 29.762 -0.558 0.000 1.369 135 H HN 0.408 nan 8.280 nan 0.000 0.492 136 F N 0.173 120.031 119.950 -0.153 0.000 2.325 136 F HA 0.102 4.596 4.527 -0.056 0.000 0.299 136 F C 2.707 178.415 175.800 -0.153 0.000 1.090 136 F CA 0.821 58.693 58.000 -0.214 0.000 1.392 136 F CB -0.887 38.064 39.000 -0.081 0.000 1.053 136 F HN 0.353 nan 8.300 nan 0.000 0.521 137 A N 0.450 123.303 122.820 0.054 0.000 1.908 137 A HA -0.126 4.159 4.320 -0.059 0.000 0.218 137 A C 2.625 180.221 177.584 0.020 0.000 1.181 137 A CA 1.951 54.014 52.037 0.042 0.000 0.627 137 A CB -1.560 17.465 19.000 0.042 0.000 0.818 137 A HN 0.396 nan 8.150 nan 0.000 0.445 138 G N -0.608 108.163 108.800 -0.047 0.000 2.421 138 G HA2 -0.132 3.793 3.960 -0.059 0.000 0.216 138 G HA3 -0.132 3.793 3.960 -0.059 0.000 0.216 138 G C 1.538 176.430 174.900 -0.014 0.000 1.171 138 G CA 1.319 46.396 45.100 -0.038 0.000 0.775 138 G HN 0.331 nan 8.290 nan 0.000 0.543 139 V N 1.133 120.972 119.914 -0.125 0.000 2.261 139 V HA -0.132 3.953 4.120 -0.059 0.000 0.246 139 V C 2.912 179.040 176.094 0.057 0.000 1.047 139 V CA 1.530 63.805 62.300 -0.041 0.000 1.015 139 V CB -0.487 31.291 31.823 -0.075 0.000 0.642 139 V HN 0.324 nan 8.190 nan 0.000 0.446 140 L N -0.502 120.750 121.223 0.048 0.000 2.141 140 L HA -0.142 4.163 4.340 -0.059 0.000 0.209 140 L C 2.582 179.511 176.870 0.098 0.000 1.094 140 L CA 1.804 56.672 54.840 0.046 0.000 0.763 140 L CB -1.209 40.855 42.059 0.007 0.000 0.908 140 L HN 0.395 nan 8.230 nan 0.000 0.437 141 T N -0.300 114.324 114.554 0.117 0.000 2.674 141 T HA -0.181 4.133 4.350 -0.059 0.000 0.265 141 T C 1.950 176.747 174.700 0.161 0.000 1.039 141 T CA 1.404 63.594 62.100 0.151 0.000 1.150 141 T CB -0.278 68.696 68.868 0.177 0.000 0.864 141 T HN 0.100 nan 8.240 nan 0.000 0.427 142 V N 1.230 121.264 119.914 0.200 0.000 2.490 142 V HA -0.120 3.965 4.120 -0.059 0.000 0.250 142 V C 2.437 178.625 176.094 0.157 0.000 1.061 142 V CA 1.404 63.828 62.300 0.206 0.000 1.064 142 V CB -0.358 31.666 31.823 0.336 0.000 0.670 142 V HN 0.331 nan 8.190 nan 0.000 0.461 143 V N -0.354 119.661 119.914 0.169 0.000 2.453 143 V HA -0.166 3.919 4.120 -0.059 0.000 0.247 143 V C 2.360 178.541 176.094 0.145 0.000 1.048 143 V CA 1.875 64.290 62.300 0.191 0.000 1.049 143 V CB -0.454 31.506 31.823 0.229 0.000 0.672 143 V HN 0.569 nan 8.190 nan 0.000 0.457 144 L N 0.442 121.740 121.223 0.125 0.000 2.012 144 L HA -0.203 4.102 4.340 -0.059 0.000 0.210 144 L C 2.404 179.318 176.870 0.074 0.000 1.073 144 L CA 2.047 56.957 54.840 0.117 0.000 0.748 144 L CB -0.728 41.423 42.059 0.153 0.000 0.891 144 L HN 0.231 nan 8.230 nan 0.000 0.431 145 K N -0.724 119.707 120.400 0.051 0.000 2.032 145 K HA -0.182 4.103 4.320 -0.059 0.000 0.209 145 K C 2.083 178.691 176.600 0.013 0.000 1.048 145 K CA 1.891 58.178 56.287 -0.002 0.000 0.927 145 K CB -0.451 32.008 32.500 -0.068 0.000 0.712 145 K HN 0.334 nan 8.250 nan 0.000 0.441 146 L N 0.911 122.167 121.223 0.055 0.000 2.042 146 L HA -0.215 4.090 4.340 -0.059 0.000 0.210 146 L C 2.365 179.266 176.870 0.052 0.000 1.076 146 L CA 1.148 56.042 54.840 0.091 0.000 0.749 146 L CB -0.511 41.634 42.059 0.144 0.000 0.893 146 L HN 0.196 nan 8.230 nan 0.000 0.432 147 L N -0.869 120.393 121.223 0.064 0.000 2.083 147 L HA -0.203 4.102 4.340 -0.059 0.000 0.209 147 L C 2.812 179.686 176.870 0.007 0.000 1.083 147 L CA 0.910 55.778 54.840 0.047 0.000 0.752 147 L CB -0.448 41.655 42.059 0.074 0.000 0.899 147 L HN 0.356 nan 8.230 nan 0.000 0.433 148 Q N -0.267 119.531 119.800 -0.002 0.000 2.137 148 Q HA -0.044 4.261 4.340 -0.059 0.000 0.198 148 Q C 2.305 178.266 176.000 -0.066 0.000 0.960 148 Q CA 1.306 57.091 55.803 -0.030 0.000 0.847 148 Q CB -0.060 28.662 28.738 -0.028 0.000 0.915 148 Q HN 0.546 nan 8.270 nan 0.000 0.448 149 I N -0.164 120.357 120.570 -0.082 0.000 2.163 149 I HA -0.208 3.927 4.170 -0.059 0.000 0.240 149 I C 2.119 178.115 176.117 -0.201 0.000 1.081 149 I CA 0.937 62.144 61.300 -0.155 0.000 1.353 149 I CB -0.115 37.773 38.000 -0.187 0.000 1.054 149 I HN -0.052 nan 8.210 nan 0.000 0.407 150 V N -0.511 119.300 119.914 -0.171 0.000 2.878 150 V HA 0.012 4.096 4.120 -0.059 0.000 0.250 150 V C 0.902 176.928 176.094 -0.114 0.000 1.075 150 V CA 0.341 62.536 62.300 -0.175 0.000 1.096 150 V CB -0.637 31.109 31.823 -0.129 0.000 0.724 150 V HN 0.414 nan 8.190 nan 0.000 0.467 151 R N 0.001 120.456 120.500 -0.074 0.000 3.092 151 R HA -0.148 4.157 4.340 -0.059 0.000 0.245 151 R C -2.292 173.987 176.300 -0.036 0.000 0.881 151 R CA 0.203 56.273 56.100 -0.049 0.000 0.614 151 R CB -1.586 28.677 30.300 -0.061 0.000 1.128 151 R HN 0.458 nan 8.270 nan 0.000 0.483 152 P HA 0.050 nan 4.420 nan 0.000 0.276 152 P C -0.015 177.292 177.300 0.012 0.000 1.252 152 P CA -0.295 62.809 63.100 0.007 0.000 0.802 152 P CB 0.681 32.407 31.700 0.043 0.000 1.035 153 D N 0.395 120.807 120.400 0.021 0.000 2.162 153 D HA -0.013 4.592 4.640 -0.059 0.000 0.203 153 D C 0.533 176.840 176.300 0.012 0.000 0.967 153 D CA 1.280 55.289 54.000 0.016 0.000 0.840 153 D CB 0.469 41.283 40.800 0.023 0.000 0.972 153 D HN 0.385 nan 8.370 nan 0.000 0.482 154 R N -0.147 120.375 120.500 0.037 0.000 2.698 154 R HA 0.566 4.871 4.340 -0.059 0.000 0.275 154 R C -1.346 174.952 176.300 -0.004 0.000 1.001 154 R CA -0.615 55.459 56.100 -0.044 0.000 0.896 154 R CB 3.225 33.467 30.300 -0.097 0.000 1.218 154 R HN -0.177 nan 8.270 nan 0.000 0.462 155 V N 3.435 123.266 119.914 -0.139 0.000 2.588 155 V HA 0.583 4.668 4.120 -0.059 0.000 0.304 155 V C -1.562 174.418 176.094 -0.191 0.000 1.042 155 V CA -0.671 61.629 62.300 0.000 0.000 0.877 155 V CB 1.567 33.465 31.823 0.125 0.000 0.996 155 V HN 0.562 nan 8.190 nan 0.000 0.425 156 F N 6.662 126.546 119.950 -0.111 0.000 2.427 156 F HA 0.708 5.246 4.527 0.018 0.000 0.346 156 F C -0.317 175.277 175.800 -0.343 0.000 1.120 156 F CA -0.555 57.384 58.000 -0.102 0.000 1.033 156 F CB 1.497 40.453 39.000 -0.073 0.000 1.126 156 F HN 0.328 nan 8.300 nan 0.000 0.462 157 F N 0.595 120.633 119.950 0.146 0.000 2.565 157 F HA 0.633 5.113 4.527 -0.079 0.000 0.313 157 F C 0.545 176.417 175.800 0.120 0.000 1.091 157 F CA -1.190 56.881 58.000 0.118 0.000 0.915 157 F CB 1.985 41.015 39.000 0.050 0.000 1.208 157 F HN 0.540 nan 8.300 nan 0.000 0.453 158 G N 1.156 110.134 108.800 0.297 0.000 2.415 158 G HA2 0.240 4.165 3.960 -0.059 0.000 0.269 158 G HA3 0.240 4.165 3.960 -0.059 0.000 0.269 158 G C 0.337 175.370 174.900 0.223 0.000 1.209 158 G CA -0.343 44.889 45.100 0.219 0.000 0.835 158 G HN 0.856 nan 8.290 nan 0.000 0.534 159 E N 0.607 120.931 120.200 0.208 0.000 2.409 159 E HA -0.106 4.209 4.350 -0.059 0.000 0.198 159 E C 2.173 178.924 176.600 0.253 0.000 1.024 159 E CA 0.163 56.726 56.400 0.271 0.000 0.861 159 E CB 0.182 30.040 29.700 0.264 0.000 0.788 159 E HN 0.409 nan 8.360 nan 0.000 0.521 160 K N 1.238 121.749 120.400 0.185 0.000 2.044 160 K HA -0.148 4.136 4.320 -0.059 0.000 0.210 160 K C 0.192 176.903 176.600 0.186 0.000 1.049 160 K CA 1.151 57.531 56.287 0.154 0.000 0.927 160 K CB -0.054 32.524 32.500 0.129 0.000 0.713 160 K HN 0.129 nan 8.250 nan 0.000 0.443 161 D N 0.214 120.741 120.400 0.212 0.000 2.638 161 D HA -0.014 4.591 4.640 -0.059 0.000 0.245 161 D C 0.479 176.905 176.300 0.210 0.000 1.176 161 D CA -0.149 53.986 54.000 0.226 0.000 0.996 161 D CB 0.238 41.184 40.800 0.243 0.000 1.012 161 D HN 0.128 nan 8.370 nan 0.000 0.515 162 Y N 1.886 122.239 120.300 0.089 0.000 2.200 162 Y HA -0.241 4.275 4.550 -0.056 0.000 0.290 162 Y C 2.513 178.402 175.900 -0.018 0.000 1.137 162 Y CA 1.805 59.929 58.100 0.039 0.000 1.163 162 Y CB 0.264 38.746 38.460 0.036 0.000 0.988 162 Y HN 0.215 nan 8.280 nan 0.000 0.518 163 Q N -0.001 119.843 119.800 0.074 0.000 2.084 163 Q HA -0.316 3.989 4.340 -0.059 0.000 0.202 163 Q C 2.390 178.176 176.000 -0.357 0.000 0.978 163 Q CA 1.991 57.708 55.803 -0.143 0.000 0.844 163 Q CB -0.244 28.455 28.738 -0.065 0.000 0.898 163 Q HN 0.699 nan 8.270 nan 0.000 0.426 164 Q N 0.001 119.715 119.800 -0.143 0.000 2.061 164 Q HA -0.225 4.080 4.340 -0.059 0.000 0.204 164 Q C 2.146 177.948 176.000 -0.331 0.000 0.984 164 Q CA 1.637 57.364 55.803 -0.126 0.000 0.846 164 Q CB -0.240 28.608 28.738 0.184 0.000 0.902 164 Q HN 0.447 nan 8.270 nan 0.000 0.421 165 L N 0.230 121.276 121.223 -0.296 0.000 2.012 165 L HA -0.165 4.140 4.340 -0.059 0.000 0.210 165 L C 2.233 178.840 176.870 -0.438 0.000 1.073 165 L CA 1.631 56.242 54.840 -0.381 0.000 0.748 165 L CB -0.756 41.144 42.059 -0.267 0.000 0.891 165 L HN 0.170 nan 8.230 nan 0.000 0.431 166 V N -0.304 119.315 119.914 -0.492 0.000 2.287 166 V HA -0.321 3.764 4.120 -0.059 0.000 0.248 166 V C 2.609 178.483 176.094 -0.366 0.000 1.053 166 V CA 2.133 64.176 62.300 -0.429 0.000 1.027 166 V CB -0.598 30.974 31.823 -0.418 0.000 0.646 166 V HN 0.465 nan 8.190 nan 0.000 0.447 167 L N -0.745 120.230 121.223 -0.413 0.000 2.141 167 L HA -0.141 4.164 4.340 -0.059 0.000 0.209 167 L C 2.373 179.034 176.870 -0.349 0.000 1.094 167 L CA 0.951 55.556 54.840 -0.392 0.000 0.763 167 L CB -0.412 41.347 42.059 -0.501 0.000 0.908 167 L HN 0.271 nan 8.230 nan 0.000 0.437 168 I N -0.270 120.056 120.570 -0.406 0.000 2.315 168 I HA -0.218 3.917 4.170 -0.059 0.000 0.248 168 I C 2.627 178.567 176.117 -0.294 0.000 1.117 168 I CA 1.347 62.405 61.300 -0.404 0.000 1.404 168 I CB -1.078 36.494 38.000 -0.714 0.000 1.071 168 I HN 0.292 nan 8.210 nan 0.000 0.419 169 R N 0.525 120.856 120.500 -0.282 0.000 2.091 169 R HA -0.184 4.121 4.340 -0.059 0.000 0.238 169 R C 2.205 178.386 176.300 -0.197 0.000 1.136 169 R CA 1.254 57.229 56.100 -0.209 0.000 0.959 169 R CB -0.320 29.860 30.300 -0.199 0.000 0.856 169 R HN 0.548 nan 8.270 nan 0.000 0.437 170 Q N 0.489 120.152 119.800 -0.228 0.000 2.084 170 Q HA -0.162 4.142 4.340 -0.059 0.000 0.202 170 Q C 2.247 178.076 176.000 -0.284 0.000 0.978 170 Q CA 1.155 56.821 55.803 -0.228 0.000 0.844 170 Q CB -0.225 28.373 28.738 -0.234 0.000 0.898 170 Q HN 0.201 nan 8.270 nan 0.000 0.426 171 L N 0.362 121.397 121.223 -0.314 0.000 1.989 171 L HA -0.181 4.123 4.340 -0.059 0.000 0.211 171 L C 2.165 178.858 176.870 -0.295 0.000 1.071 171 L CA 1.554 56.149 54.840 -0.408 0.000 0.749 171 L CB -0.551 41.341 42.059 -0.278 0.000 0.890 171 L HN -0.028 nan 8.230 nan 0.000 0.431 172 V N 0.226 120.042 119.914 -0.164 0.000 2.295 172 V HA -0.303 3.782 4.120 -0.059 0.000 0.246 172 V C 2.828 178.884 176.094 -0.062 0.000 1.049 172 V CA 1.764 64.021 62.300 -0.072 0.000 1.024 172 V CB -1.364 30.421 31.823 -0.064 0.000 0.648 172 V HN 0.656 nan 8.190 nan 0.000 0.447 173 A N 0.043 122.804 122.820 -0.099 0.000 1.883 173 A HA -0.258 4.027 4.320 -0.059 0.000 0.217 173 A C 1.960 179.508 177.584 -0.061 0.000 1.186 173 A CA 2.183 54.175 52.037 -0.075 0.000 0.624 173 A CB -0.661 18.285 19.000 -0.090 0.000 0.822 173 A HN 0.561 nan 8.150 nan 0.000 0.444 174 D N -1.210 119.109 120.400 -0.134 0.000 2.224 174 D HA -0.020 4.584 4.640 -0.059 0.000 0.205 174 D C 0.813 177.177 176.300 0.106 0.000 0.965 174 D CA 0.798 54.733 54.000 -0.108 0.000 0.852 174 D CB -0.216 40.415 40.800 -0.282 0.000 0.947 174 D HN 0.431 nan 8.370 nan 0.000 0.494 175 F N 0.169 120.101 119.950 -0.030 0.000 2.664 175 F HA 0.173 4.665 4.527 -0.058 0.000 0.303 175 F C 0.195 175.981 175.800 -0.023 0.000 1.092 175 F CA -0.833 57.153 58.000 -0.024 0.000 1.305 175 F CB -1.094 37.893 39.000 -0.021 0.000 1.054 175 F HN -0.182 nan 8.300 nan 0.000 0.565 176 N N 0.405 119.189 118.700 0.141 0.000 2.754 176 N HA -0.217 4.488 4.740 -0.059 0.000 0.248 176 N C -0.716 174.829 175.510 0.059 0.000 1.093 176 N CA 0.196 53.288 53.050 0.069 0.000 0.699 176 N CB -1.705 36.815 38.487 0.054 0.000 1.016 176 N HN 0.192 nan 8.380 nan 0.000 0.552 177 L N -0.168 121.096 121.223 0.068 0.000 2.380 177 L HA 0.183 4.488 4.340 -0.059 0.000 0.273 177 L C 0.875 177.758 176.870 0.023 0.000 1.138 177 L CA -0.140 54.732 54.840 0.054 0.000 0.832 177 L CB 0.456 42.556 42.059 0.068 0.000 1.124 177 L HN 0.099 nan 8.230 nan 0.000 0.454 178 D N 3.220 123.629 120.400 0.015 0.000 2.631 178 D HA 0.313 4.918 4.640 -0.059 0.000 0.227 178 D C -1.007 175.293 176.300 -0.000 0.000 1.146 178 D CA 0.192 54.194 54.000 0.003 0.000 1.009 178 D CB 0.378 41.177 40.800 -0.002 0.000 1.057 178 D HN 0.164 nan 8.370 nan 0.000 0.509 179 V N 1.156 121.069 119.914 -0.003 0.000 2.969 179 V HA 0.698 4.783 4.120 -0.059 0.000 0.304 179 V C -1.255 174.824 176.094 -0.025 0.000 1.192 179 V CA -0.773 61.523 62.300 -0.006 0.000 0.962 179 V CB 1.930 33.761 31.823 0.012 0.000 1.045 179 V HN 0.365 nan 8.190 nan 0.000 0.428 180 A N 5.518 128.311 122.820 -0.045 0.000 2.328 180 A HA 0.744 5.029 4.320 -0.059 0.000 0.284 180 A C -0.497 177.017 177.584 -0.116 0.000 1.160 180 A CA -0.346 51.646 52.037 -0.076 0.000 0.818 180 A CB 1.005 19.954 19.000 -0.085 0.000 1.087 180 A HN 1.123 nan 8.150 nan 0.000 0.504 181 V N 3.595 123.450 119.914 -0.098 0.000 2.432 181 V HA 0.325 4.410 4.120 -0.059 0.000 0.275 181 V C -0.100 175.903 176.094 -0.151 0.000 1.043 181 V CA -0.325 61.920 62.300 -0.092 0.000 0.925 181 V CB 1.242 33.035 31.823 -0.050 0.000 0.985 181 V HN 0.579 nan 8.190 nan 0.000 0.466 182 V N 4.337 124.095 119.914 -0.261 0.000 2.350 182 V HA 0.592 4.677 4.120 -0.059 0.000 0.285 182 V C 0.779 176.836 176.094 -0.061 0.000 1.014 182 V CA -0.452 61.688 62.300 -0.266 0.000 0.831 182 V CB 1.470 32.890 31.823 -0.671 0.000 1.000 182 V HN 0.951 nan 8.190 nan 0.000 0.433 183 G N 3.635 112.448 108.800 0.021 0.000 2.390 183 G HA2 0.521 4.446 3.960 -0.059 0.000 0.270 183 G HA3 0.521 4.446 3.960 -0.059 0.000 0.270 183 G C -0.674 174.307 174.900 0.135 0.000 1.211 183 G CA -0.227 44.933 45.100 0.100 0.000 0.842 183 G HN 0.555 nan 8.290 nan 0.000 0.519 184 V N 4.401 124.419 119.914 0.173 0.000 2.495 184 V HA 0.321 4.406 4.120 -0.059 0.000 0.298 184 V C -2.021 174.156 176.094 0.140 0.000 1.031 184 V CA -1.650 60.750 62.300 0.167 0.000 0.871 184 V CB 2.183 34.125 31.823 0.197 0.000 0.988 184 V HN 0.591 nan 8.190 nan 0.000 0.432 185 P HA 0.063 nan 4.420 nan 0.000 0.266 185 P C 0.031 177.384 177.300 0.088 0.000 1.193 185 P CA 0.156 63.313 63.100 0.094 0.000 0.770 185 P CB 0.178 31.921 31.700 0.071 0.000 0.836 186 T N 2.286 116.888 114.554 0.080 0.000 2.867 186 T HA 0.118 4.433 4.350 -0.059 0.000 0.297 186 T C 0.320 175.049 174.700 0.049 0.000 0.989 186 T CA -0.088 62.053 62.100 0.069 0.000 1.159 186 T CB -0.146 68.757 68.868 0.058 0.000 0.928 186 T HN 0.043 nan 8.240 nan 0.000 0.538 187 V N 6.169 126.111 119.914 0.047 0.000 2.498 187 V HA 0.356 4.441 4.120 -0.059 0.000 0.279 187 V C 0.636 176.736 176.094 0.010 0.000 1.048 187 V CA -0.350 61.970 62.300 0.034 0.000 0.967 187 V CB 0.759 32.610 31.823 0.047 0.000 0.988 187 V HN 0.735 nan 8.190 nan 0.000 0.473 188 R N 2.864 123.366 120.500 0.004 0.000 2.803 188 R HA 0.490 4.795 4.340 -0.059 0.000 0.276 188 R C -0.426 175.865 176.300 -0.015 0.000 0.978 188 R CA -0.921 55.173 56.100 -0.010 0.000 0.939 188 R CB 1.880 32.178 30.300 -0.003 0.000 1.179 188 R HN 0.656 nan 8.270 nan 0.000 0.472 189 E N 0.722 120.906 120.200 -0.026 0.000 2.435 189 E HA -0.022 4.293 4.350 -0.059 0.000 0.256 189 E C 0.883 177.475 176.600 -0.012 0.000 1.245 189 E CA 0.217 56.604 56.400 -0.022 0.000 0.989 189 E CB 0.487 30.169 29.700 -0.028 0.000 0.983 189 E HN 0.749 nan 8.360 nan 0.000 0.480 190 A N 1.537 124.352 122.820 -0.010 0.000 1.972 190 A HA -0.200 4.085 4.320 -0.059 0.000 0.219 190 A C 1.424 179.004 177.584 -0.008 0.000 1.169 190 A CA 1.985 54.018 52.037 -0.006 0.000 0.635 190 A CB -0.409 18.588 19.000 -0.005 0.000 0.810 190 A HN 0.621 nan 8.150 nan 0.000 0.446 191 D N -2.524 117.870 120.400 -0.010 0.000 2.340 191 D HA 0.267 4.872 4.640 -0.059 0.000 0.220 191 D C 1.171 177.465 176.300 -0.011 0.000 1.039 191 D CA 1.077 55.071 54.000 -0.011 0.000 0.866 191 D CB -0.317 40.476 40.800 -0.011 0.000 0.913 191 D HN 0.769 nan 8.370 nan 0.000 0.523 192 G N 0.200 108.994 108.800 -0.010 0.000 2.218 192 G HA2 -0.245 3.680 3.960 -0.059 0.000 0.216 192 G HA3 -0.245 3.680 3.960 -0.059 0.000 0.216 192 G C 0.003 174.896 174.900 -0.013 0.000 0.994 192 G CA -0.046 45.049 45.100 -0.009 0.000 0.637 192 G HN 0.432 nan 8.290 nan 0.000 0.505 193 L N 2.383 123.595 121.223 -0.018 0.000 2.584 193 L HA 0.611 4.916 4.340 -0.059 0.000 0.272 193 L C 1.065 177.916 176.870 -0.031 0.000 1.195 193 L CA 0.439 55.264 54.840 -0.025 0.000 0.920 193 L CB 0.234 42.276 42.059 -0.028 0.000 1.173 193 L HN 0.981 nan 8.230 nan 0.000 0.489 194 A N 6.992 129.796 122.820 -0.028 0.000 2.491 194 A HA 0.205 4.490 4.320 -0.059 0.000 0.261 194 A C 0.465 178.010 177.584 -0.065 0.000 1.101 194 A CA -0.291 51.729 52.037 -0.029 0.000 0.772 194 A CB -0.346 18.649 19.000 -0.009 0.000 1.043 194 A HN 0.837 nan 8.150 nan 0.000 0.501 195 M N 2.835 122.375 119.600 -0.100 0.000 2.269 195 M HA 0.176 4.621 4.480 -0.059 0.000 0.350 195 M C 0.531 176.654 176.300 -0.294 0.000 1.429 195 M CA 0.866 56.021 55.300 -0.242 0.000 1.063 195 M CB 0.296 32.712 32.600 -0.306 0.000 1.841 195 M HN 0.762 nan 8.290 nan 0.000 0.455 196 S N 1.290 116.805 115.700 -0.310 0.000 2.537 196 S HA 0.356 4.791 4.470 -0.059 0.000 0.270 196 S C 0.533 175.091 174.600 -0.070 0.000 1.142 196 S CA -0.794 57.344 58.200 -0.102 0.000 0.870 196 S CB 1.853 65.043 63.200 -0.017 0.000 1.112 196 S HN 0.699 nan 8.310 nan 0.000 0.466 197 S N 2.311 118.111 115.700 0.167 0.000 2.382 197 S HA -0.066 4.369 4.470 -0.059 0.000 0.228 197 S C 1.741 176.364 174.600 0.039 0.000 1.027 197 S CA 1.105 59.400 58.200 0.158 0.000 0.991 197 S CB -0.308 62.989 63.200 0.162 0.000 0.823 197 S HN 0.706 nan 8.310 nan 0.000 0.469 198 R N 1.571 122.012 120.500 -0.098 0.000 2.249 198 R HA -0.012 4.293 4.340 -0.059 0.000 0.230 198 R C 1.674 177.908 176.300 -0.110 0.000 1.121 198 R CA 0.931 56.824 56.100 -0.345 0.000 0.997 198 R CB -0.260 29.854 30.300 -0.310 0.000 0.867 198 R HN 0.303 nan 8.270 nan 0.000 0.465 199 N N 0.677 119.368 118.700 -0.015 0.000 2.149 199 N HA -0.209 4.496 4.740 -0.059 0.000 0.188 199 N C 1.582 177.151 175.510 0.099 0.000 1.019 199 N CA 1.336 54.397 53.050 0.019 0.000 0.857 199 N CB -0.299 38.174 38.487 -0.023 0.000 0.997 199 N HN 0.396 nan 8.380 nan 0.000 0.426 200 R N 0.116 120.720 120.500 0.173 0.000 2.193 200 R HA -0.125 4.180 4.340 -0.059 0.000 0.229 200 R C 0.639 177.049 176.300 0.182 0.000 1.110 200 R CA 1.067 57.261 56.100 0.157 0.000 0.988 200 R CB -0.702 29.675 30.300 0.128 0.000 0.871 200 R HN 0.235 nan 8.270 nan 0.000 0.458 201 Y N 1.355 121.642 120.300 -0.023 0.000 2.619 201 Y HA 0.231 4.747 4.550 -0.058 0.000 0.308 201 Y C 0.575 176.466 175.900 -0.016 0.000 1.192 201 Y CA -0.165 57.924 58.100 -0.019 0.000 1.319 201 Y CB -0.176 38.275 38.460 -0.014 0.000 1.030 201 Y HN -0.046 nan 8.280 nan 0.000 0.517 202 L N 1.429 122.728 121.223 0.128 0.000 2.296 202 L HA 0.291 4.596 4.340 -0.059 0.000 0.286 202 L C -0.049 176.840 176.870 0.033 0.000 1.023 202 L CA -1.147 53.730 54.840 0.063 0.000 0.812 202 L CB 1.081 43.164 42.059 0.040 0.000 1.223 202 L HN 0.093 nan 8.230 nan 0.000 0.421 203 D N 3.073 123.485 120.400 0.021 0.000 2.377 203 D HA 0.174 4.779 4.640 -0.059 0.000 0.245 203 D C -2.033 174.270 176.300 0.005 0.000 1.196 203 D CA -1.706 52.299 54.000 0.008 0.000 0.962 203 D CB 0.470 41.272 40.800 0.003 0.000 1.127 203 D HN 0.161 nan 8.370 nan 0.000 0.471 204 P HA -0.113 nan 4.420 nan 0.000 0.221 204 P C 0.866 178.166 177.300 -0.001 0.000 1.145 204 P CA 1.988 65.087 63.100 -0.001 0.000 0.795 204 P CB 0.009 31.707 31.700 -0.003 0.000 0.775 205 A N -0.387 122.432 122.820 -0.001 0.000 1.855 205 A HA -0.185 4.100 4.320 -0.059 0.000 0.213 205 A C 2.242 179.825 177.584 -0.001 0.000 1.195 205 A CA 1.214 53.250 52.037 -0.001 0.000 0.610 205 A CB -1.209 17.791 19.000 -0.001 0.000 0.837 205 A HN 0.113 nan 8.150 nan 0.000 0.444 206 Q N -0.890 118.911 119.800 0.001 0.000 2.096 206 Q HA -0.245 4.059 4.340 -0.059 0.000 0.204 206 Q C 2.308 178.308 176.000 -0.001 0.000 0.982 206 Q CA 1.845 57.649 55.803 0.002 0.000 0.850 206 Q CB -0.232 28.511 28.738 0.008 0.000 0.901 206 Q HN 0.529 nan 8.270 nan 0.000 0.422 207 R N 1.002 121.503 120.500 0.001 0.000 2.091 207 R HA -0.125 4.180 4.340 -0.059 0.000 0.238 207 R C 1.922 178.219 176.300 -0.006 0.000 1.136 207 R CA 1.779 57.878 56.100 -0.002 0.000 0.959 207 R CB -0.764 29.535 30.300 -0.001 0.000 0.856 207 R HN 0.262 nan 8.270 nan 0.000 0.437 208 A N 0.000 122.817 122.820 -0.005 0.000 1.930 208 A HA 0.064 4.349 4.320 -0.059 0.000 0.217 208 A C 2.297 179.876 177.584 -0.008 0.000 1.175 208 A CA 1.523 53.556 52.037 -0.007 0.000 0.627 208 A CB -0.857 18.140 19.000 -0.006 0.000 0.815 208 A HN 0.471 nan 8.150 nan 0.000 0.443 209 A N -0.440 122.376 122.820 -0.008 0.000 2.066 209 A HA 0.329 4.614 4.320 -0.059 0.000 0.218 209 A C 2.259 179.835 177.584 -0.012 0.000 1.157 209 A CA 1.438 53.469 52.037 -0.009 0.000 0.670 209 A CB -0.628 18.367 19.000 -0.008 0.000 0.804 209 A HN 0.941 nan 8.150 nan 0.000 0.453 210 A N -0.726 122.087 122.820 -0.013 0.000 2.119 210 A HA 0.098 4.383 4.320 -0.059 0.000 0.217 210 A C 2.037 179.610 177.584 -0.018 0.000 1.153 210 A CA 1.187 53.214 52.037 -0.017 0.000 0.692 210 A CB -0.715 18.275 19.000 -0.017 0.000 0.799 210 A HN 0.625 nan 8.150 nan 0.000 0.458 211 V N -0.201 119.704 119.914 -0.015 0.000 2.867 211 V HA -0.172 3.913 4.120 -0.059 0.000 0.260 211 V C 2.572 178.658 176.094 -0.014 0.000 1.099 211 V CA 1.792 64.083 62.300 -0.014 0.000 1.122 211 V CB -0.641 31.175 31.823 -0.012 0.000 0.708 211 V HN 0.593 nan 8.190 nan 0.000 0.490 212 A N -0.453 122.358 122.820 -0.015 0.000 1.972 212 A HA -0.116 4.169 4.320 -0.059 0.000 0.219 212 A C 1.997 179.572 177.584 -0.016 0.000 1.169 212 A CA 1.808 53.836 52.037 -0.014 0.000 0.635 212 A CB -0.430 18.561 19.000 -0.015 0.000 0.810 212 A HN 0.518 nan 8.150 nan 0.000 0.446 213 L N 0.566 121.776 121.223 -0.021 0.000 1.976 213 L HA -0.174 4.130 4.340 -0.059 0.000 0.209 213 L C 3.062 179.923 176.870 -0.016 0.000 1.071 213 L CA 2.455 57.280 54.840 -0.024 0.000 0.746 213 L CB -0.794 41.245 42.059 -0.033 0.000 0.890 213 L HN 0.546 nan 8.230 nan 0.000 0.432 214 S N -0.794 114.898 115.700 -0.013 0.000 2.383 214 S HA -0.112 4.323 4.470 -0.059 0.000 0.227 214 S C 2.148 176.748 174.600 -0.000 0.000 1.026 214 S CA 0.708 58.904 58.200 -0.006 0.000 0.981 214 S CB -0.804 62.392 63.200 -0.007 0.000 0.818 214 S HN 0.315 nan 8.310 nan 0.000 0.472 215 A N 2.309 125.128 122.820 -0.003 0.000 1.908 215 A HA 0.230 4.515 4.320 -0.059 0.000 0.218 215 A C 2.547 180.135 177.584 0.006 0.000 1.181 215 A CA 1.895 53.931 52.037 -0.000 0.000 0.627 215 A CB -1.500 17.496 19.000 -0.006 0.000 0.818 215 A HN 0.850 nan 8.150 nan 0.000 0.445 216 A N -0.318 122.503 122.820 0.002 0.000 1.898 216 A HA 0.002 4.287 4.320 -0.059 0.000 0.216 216 A C 2.184 179.775 177.584 0.011 0.000 1.181 216 A CA 1.437 53.477 52.037 0.005 0.000 0.620 216 A CB -0.583 18.415 19.000 -0.002 0.000 0.819 216 A HN 0.468 nan 8.150 nan 0.000 0.442 217 L N -0.722 120.505 121.223 0.006 0.000 2.017 217 L HA -0.152 4.153 4.340 -0.059 0.000 0.208 217 L C 2.738 179.621 176.870 0.020 0.000 1.073 217 L CA 1.830 56.673 54.840 0.004 0.000 0.745 217 L CB -1.032 41.023 42.059 -0.007 0.000 0.894 217 L HN 0.345 nan 8.230 nan 0.000 0.432 218 T N -0.120 114.457 114.554 0.039 0.000 2.867 218 T HA -0.087 4.228 4.350 -0.059 0.000 0.268 218 T C 2.019 176.816 174.700 0.162 0.000 1.057 218 T CA 1.079 63.238 62.100 0.098 0.000 1.136 218 T CB -0.159 68.759 68.868 0.084 0.000 0.874 218 T HN 0.421 nan 8.240 nan 0.000 0.466 219 A N 1.762 124.633 122.820 0.085 0.000 1.877 219 A HA 0.156 4.441 4.320 -0.059 0.000 0.216 219 A C 2.705 180.343 177.584 0.089 0.000 1.186 219 A CA 1.800 53.886 52.037 0.081 0.000 0.620 219 A CB -1.266 17.757 19.000 0.038 0.000 0.822 219 A HN 0.492 nan 8.150 nan 0.000 0.443 220 A N -0.064 122.786 122.820 0.050 0.000 1.917 220 A HA 0.034 4.318 4.320 -0.059 0.000 0.219 220 A C 2.500 180.090 177.584 0.011 0.000 1.182 220 A CA 2.496 54.550 52.037 0.028 0.000 0.633 220 A CB -1.085 17.922 19.000 0.011 0.000 0.819 220 A HN 1.179 nan 8.150 nan 0.000 0.448 221 A N -1.520 121.295 122.820 -0.008 0.000 1.972 221 A HA -0.167 4.118 4.320 -0.059 0.000 0.219 221 A C 2.014 179.463 177.584 -0.225 0.000 1.169 221 A CA 1.519 53.484 52.037 -0.119 0.000 0.635 221 A CB -0.792 18.109 19.000 -0.165 0.000 0.810 221 A HN 0.731 nan 8.150 nan 0.000 0.446 222 H N -1.078 117.982 119.070 -0.018 0.000 2.415 222 H HA 0.152 4.673 4.556 -0.058 0.000 0.297 222 H C 2.496 177.842 175.328 0.031 0.000 1.048 222 H CA 0.976 57.017 56.048 -0.010 0.000 1.365 222 H CB -0.188 29.561 29.762 -0.022 0.000 1.421 222 H HN 0.534 nan 8.280 nan 0.000 0.533 223 A N 1.474 124.367 122.820 0.122 0.000 2.019 223 A HA -0.061 4.224 4.320 -0.059 0.000 0.219 223 A C 2.564 180.183 177.584 0.059 0.000 1.164 223 A CA 1.216 53.302 52.037 0.083 0.000 0.644 223 A CB -0.577 18.458 19.000 0.059 0.000 0.805 223 A HN 0.407 nan 8.150 nan 0.000 0.449 224 A N -0.016 122.823 122.820 0.032 0.000 2.125 224 A HA -0.050 4.235 4.320 -0.059 0.000 0.219 224 A C 2.261 179.865 177.584 0.034 0.000 1.156 224 A CA 2.069 54.115 52.037 0.015 0.000 0.671 224 A CB -1.313 17.677 19.000 -0.018 0.000 0.794 224 A HN 0.766 nan 8.150 nan 0.000 0.459 225 T N -2.227 112.369 114.554 0.070 0.000 2.849 225 T HA -0.005 4.310 4.350 -0.059 0.000 0.270 225 T C 1.595 176.330 174.700 0.058 0.000 1.066 225 T CA 1.416 63.573 62.100 0.095 0.000 1.130 225 T CB -0.400 68.580 68.868 0.186 0.000 0.864 225 T HN 0.608 nan 8.240 nan 0.000 0.481 226 A N 0.944 123.794 122.820 0.050 0.000 2.251 226 A HA 0.645 4.930 4.320 -0.059 0.000 0.209 226 A C 1.269 178.866 177.584 0.022 0.000 1.187 226 A CA 0.317 52.373 52.037 0.032 0.000 0.823 226 A CB -0.735 18.285 19.000 0.033 0.000 0.846 226 A HN 1.353 nan 8.150 nan 0.000 0.486 227 G N -2.808 106.005 108.800 0.021 0.000 2.479 227 G HA2 0.326 4.251 3.960 -0.059 0.000 0.686 227 G HA3 0.326 4.251 3.960 -0.059 0.000 0.686 227 G C 0.686 175.593 174.900 0.011 0.000 1.295 227 G CA -0.228 44.880 45.100 0.013 0.000 0.922 227 G HN 1.141 nan 8.290 nan 0.000 0.582 228 A N -0.727 122.097 122.820 0.006 0.000 1.898 228 A HA 0.047 4.332 4.320 -0.059 0.000 0.216 228 A C 2.296 179.884 177.584 0.007 0.000 1.181 228 A CA 2.692 54.731 52.037 0.004 0.000 0.620 228 A CB -0.500 18.501 19.000 0.001 0.000 0.819 228 A HN 1.331 nan 8.150 nan 0.000 0.442 229 Q N -0.030 119.775 119.800 0.008 0.000 2.050 229 Q HA -0.050 4.255 4.340 -0.059 0.000 0.202 229 Q C 2.046 178.053 176.000 0.012 0.000 0.980 229 Q CA 2.238 58.046 55.803 0.009 0.000 0.840 229 Q CB -0.583 28.160 28.738 0.008 0.000 0.898 229 Q HN 0.544 nan 8.270 nan 0.000 0.424 230 A N 0.320 123.149 122.820 0.014 0.000 1.902 230 A HA -0.079 4.206 4.320 -0.059 0.000 0.217 230 A C 2.296 179.892 177.584 0.020 0.000 1.181 230 A CA 1.923 53.971 52.037 0.018 0.000 0.623 230 A CB -1.238 17.775 19.000 0.022 0.000 0.818 230 A HN 0.545 nan 8.150 nan 0.000 0.443 231 A N -0.339 122.491 122.820 0.017 0.000 1.858 231 A HA -0.053 4.232 4.320 -0.059 0.000 0.216 231 A C 2.205 179.797 177.584 0.014 0.000 1.190 231 A CA 1.519 53.565 52.037 0.015 0.000 0.617 231 A CB -0.656 18.347 19.000 0.006 0.000 0.827 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 L N -0.513 120.717 121.223 0.012 0.000 2.046 232 L HA -0.208 4.097 4.340 -0.059 0.000 0.208 232 L C 2.100 178.978 176.870 0.014 0.000 1.077 232 L CA 1.558 56.406 54.840 0.013 0.000 0.747 232 L CB -0.578 41.489 42.059 0.014 0.000 0.896 232 L HN 0.337 nan 8.230 nan 0.000 0.432 233 D N -0.115 120.294 120.400 0.014 0.000 2.144 233 D HA -0.143 4.462 4.640 -0.059 0.000 0.200 233 D C 2.198 178.507 176.300 0.014 0.000 0.978 233 D CA 1.362 55.370 54.000 0.013 0.000 0.833 233 D CB -0.071 40.736 40.800 0.013 0.000 0.961 233 D HN 0.319 nan 8.370 nan 0.000 0.470 234 A N 1.069 123.899 122.820 0.017 0.000 1.877 234 A HA -0.065 4.220 4.320 -0.059 0.000 0.216 234 A C 2.318 179.911 177.584 0.015 0.000 1.186 234 A CA 2.313 54.361 52.037 0.019 0.000 0.620 234 A CB -0.810 18.206 19.000 0.027 0.000 0.822 234 A HN 0.236 nan 8.150 nan 0.000 0.443 235 A N -0.151 122.677 122.820 0.015 0.000 1.877 235 A HA -0.171 4.114 4.320 -0.059 0.000 0.216 235 A C 2.223 179.811 177.584 0.007 0.000 1.186 235 A CA 2.029 54.073 52.037 0.011 0.000 0.620 235 A CB -0.494 18.512 19.000 0.010 0.000 0.822 235 A HN 0.560 nan 8.150 nan 0.000 0.443 236 R N -0.180 120.326 120.500 0.009 0.000 2.096 236 R HA -0.058 4.247 4.340 -0.059 0.000 0.235 236 R C 2.142 178.445 176.300 0.005 0.000 1.127 236 R CA 1.695 57.799 56.100 0.007 0.000 0.968 236 R CB -0.494 29.812 30.300 0.010 0.000 0.861 236 R HN 0.402 nan 8.270 nan 0.000 0.440 237 A N -0.022 122.802 122.820 0.006 0.000 1.898 237 A HA -0.072 4.213 4.320 -0.059 0.000 0.216 237 A C 2.237 179.822 177.584 0.003 0.000 1.181 237 A CA 1.597 53.637 52.037 0.005 0.000 0.620 237 A CB -0.469 18.535 19.000 0.007 0.000 0.819 237 A HN 0.217 nan 8.150 nan 0.000 0.442 238 V N 0.009 119.925 119.914 0.003 0.000 2.358 238 V HA -0.219 3.866 4.120 -0.059 0.000 0.246 238 V C 2.532 178.624 176.094 -0.004 0.000 1.047 238 V CA 1.783 64.083 62.300 -0.000 0.000 1.035 238 V CB -0.780 31.044 31.823 0.001 0.000 0.658 238 V HN 0.546 nan 8.190 nan 0.000 0.452 239 L N -0.170 121.050 121.223 -0.005 0.000 2.017 239 L HA -0.175 4.130 4.340 -0.059 0.000 0.208 239 L C 2.380 179.245 176.870 -0.008 0.000 1.073 239 L CA 1.571 56.406 54.840 -0.009 0.000 0.745 239 L CB -0.803 41.249 42.059 -0.012 0.000 0.894 239 L HN 0.298 nan 8.230 nan 0.000 0.432 240 D N 0.402 120.800 120.400 -0.004 0.000 2.190 240 D HA -0.189 4.416 4.640 -0.059 0.000 0.200 240 D C 2.097 178.395 176.300 -0.003 0.000 0.992 240 D CA 1.512 55.511 54.000 -0.003 0.000 0.854 240 D CB -0.070 40.730 40.800 0.000 0.000 0.936 240 D HN 0.349 nan 8.370 nan 0.000 0.462 241 A N 0.020 122.839 122.820 -0.003 0.000 2.206 241 A HA 0.326 4.611 4.320 -0.059 0.000 0.211 241 A C 1.191 178.772 177.584 -0.005 0.000 1.158 241 A CA 0.615 52.650 52.037 -0.003 0.000 0.761 241 A CB -0.094 18.905 19.000 -0.003 0.000 0.801 241 A HN 0.176 nan 8.150 nan 0.000 0.473 242 A N 1.179 123.995 122.820 -0.006 0.000 2.276 242 A HA 0.594 4.879 4.320 -0.059 0.000 0.300 242 A C -2.712 174.867 177.584 -0.008 0.000 1.235 242 A CA -1.595 50.437 52.037 -0.008 0.000 0.867 242 A CB -0.044 18.950 19.000 -0.011 0.000 1.137 242 A HN 0.155 nan 8.150 nan 0.000 0.527 243 P HA 0.323 nan 4.420 nan 0.000 0.270 243 P C 0.831 178.128 177.300 -0.006 0.000 1.242 243 P CA 1.240 64.337 63.100 -0.006 0.000 0.768 243 P CB 0.752 32.449 31.700 -0.005 0.000 0.820 244 G N 2.167 110.964 108.800 -0.006 0.000 2.221 244 G HA2 -0.186 3.738 3.960 -0.059 0.000 0.265 244 G HA3 -0.186 3.738 3.960 -0.059 0.000 0.265 244 G C -0.083 174.811 174.900 -0.010 0.000 1.041 244 G CA -0.313 44.783 45.100 -0.006 0.000 0.807 244 G HN 0.501 nan 8.290 nan 0.000 0.502 245 V N 0.375 120.281 119.914 -0.013 0.000 2.347 245 V HA 0.750 4.835 4.120 -0.059 0.000 0.280 245 V C 0.607 176.689 176.094 -0.020 0.000 1.021 245 V CA -0.172 62.117 62.300 -0.019 0.000 0.847 245 V CB 1.526 33.336 31.823 -0.022 0.000 0.990 245 V HN 1.117 nan 8.190 nan 0.000 0.444 246 A N 5.373 128.179 122.820 -0.025 0.000 2.271 246 A HA 0.749 5.034 4.320 -0.059 0.000 0.317 246 A C -0.505 177.056 177.584 -0.039 0.000 1.245 246 A CA -0.476 51.546 52.037 -0.024 0.000 0.857 246 A CB 1.080 20.070 19.000 -0.018 0.000 1.175 246 A HN 0.621 nan 8.150 nan 0.000 0.512 247 V N 3.735 123.628 119.914 -0.036 0.000 2.432 247 V HA 0.106 4.191 4.120 -0.059 0.000 0.271 247 V C 0.529 176.595 176.094 -0.047 0.000 1.046 247 V CA -0.096 62.171 62.300 -0.054 0.000 0.945 247 V CB 1.017 32.818 31.823 -0.036 0.000 0.992 247 V HN 1.015 nan 8.190 nan 0.000 0.471 248 D N 3.000 123.343 120.400 -0.094 0.000 2.146 248 D HA 0.039 4.644 4.640 -0.059 0.000 0.209 248 D C 0.010 176.337 176.300 0.044 0.000 0.973 248 D CA 1.700 55.671 54.000 -0.049 0.000 0.860 248 D CB 0.404 41.147 40.800 -0.096 0.000 1.015 248 D HN 0.685 nan 8.370 nan 0.000 0.465 249 Y N -1.075 119.228 120.300 0.004 0.000 2.597 249 Y HA 0.602 5.117 4.550 -0.060 0.000 0.340 249 Y C -1.634 174.269 175.900 0.004 0.000 1.097 249 Y CA -1.633 56.471 58.100 0.006 0.000 1.037 249 Y CB 1.240 39.706 38.460 0.010 0.000 1.305 249 Y HN -0.212 nan 8.280 nan 0.000 0.463 250 L N 2.361 123.733 121.223 0.248 0.000 2.504 250 L HA 0.589 4.894 4.340 -0.059 0.000 0.265 250 L C -1.571 175.394 176.870 0.159 0.000 0.975 250 L CA -0.274 54.666 54.840 0.166 0.000 0.864 250 L CB 1.654 43.751 42.059 0.063 0.000 1.212 250 L HN 0.876 nan 8.230 nan 0.000 0.416 251 E N 3.660 123.966 120.200 0.176 0.000 2.293 251 E HA 0.470 4.785 4.350 -0.059 0.000 0.270 251 E C -1.769 174.856 176.600 0.042 0.000 0.879 251 E CA -1.032 55.417 56.400 0.082 0.000 0.756 251 E CB 2.941 32.656 29.700 0.024 0.000 1.208 251 E HN 0.452 nan 8.360 nan 0.000 0.428 252 L N 3.704 124.936 121.223 0.015 0.000 2.280 252 L HA 0.443 4.748 4.340 -0.059 0.000 0.287 252 L C -0.764 176.100 176.870 -0.010 0.000 1.023 252 L CA 0.002 54.841 54.840 -0.001 0.000 0.819 252 L CB 0.565 42.623 42.059 -0.002 0.000 1.212 252 L HN 0.470 nan 8.230 nan 0.000 0.420 253 R N 2.559 123.050 120.500 -0.015 0.000 2.905 253 R HA 0.405 4.710 4.340 -0.059 0.000 0.260 253 R C -0.973 175.323 176.300 -0.006 0.000 1.086 253 R CA -0.994 55.100 56.100 -0.010 0.000 0.978 253 R CB 1.473 31.769 30.300 -0.006 0.000 1.215 253 R HN 0.735 nan 8.270 nan 0.000 0.480 254 D N 0.971 121.371 120.400 0.001 0.000 2.363 254 D HA -0.016 4.589 4.640 -0.059 0.000 0.240 254 D C 1.249 177.574 176.300 0.042 0.000 1.236 254 D CA -0.173 53.833 54.000 0.009 0.000 0.927 254 D CB 0.895 41.696 40.800 0.002 0.000 1.150 254 D HN 0.576 nan 8.370 nan 0.000 0.458 255 I N -1.393 119.209 120.570 0.055 0.000 2.830 255 I HA 0.131 4.266 4.170 -0.059 0.000 0.263 255 I C 1.600 177.815 176.117 0.164 0.000 1.230 255 I CA 0.943 62.323 61.300 0.133 0.000 1.480 255 I CB -0.235 37.834 38.000 0.115 0.000 1.095 255 I HN 0.339 nan 8.210 nan 0.000 0.455 256 G N 0.799 109.634 108.800 0.058 0.000 3.284 256 G HA2 0.370 4.295 3.960 -0.059 0.000 0.236 256 G HA3 0.370 4.295 3.960 -0.059 0.000 0.236 256 G C 0.870 175.760 174.900 -0.016 0.000 1.158 256 G CA -0.252 44.843 45.100 -0.008 0.000 0.774 256 G HN 0.450 nan 8.290 nan 0.000 0.545 257 L N -1.335 119.911 121.223 0.038 0.000 4.351 257 L HA -0.169 4.135 4.340 -0.059 0.000 0.410 257 L C 1.526 178.381 176.870 -0.025 0.000 1.150 257 L CA -0.074 54.776 54.840 0.016 0.000 0.961 257 L CB -1.859 40.200 42.059 -0.000 0.000 2.130 257 L HN 0.367 nan 8.230 nan 0.000 0.787 258 G N 0.267 109.053 108.800 -0.023 0.000 2.588 258 G HA2 0.502 4.426 3.960 -0.059 0.000 0.278 258 G HA3 0.502 4.426 3.960 -0.059 0.000 0.278 258 G C -2.224 172.664 174.900 -0.020 0.000 1.307 258 G CA -0.560 44.524 45.100 -0.027 0.000 1.016 258 G HN 0.077 nan 8.290 nan 0.000 0.503 259 P HA 0.143 nan 4.420 nan 0.000 0.271 259 P C 0.371 177.664 177.300 -0.012 0.000 1.218 259 P CA 0.077 63.166 63.100 -0.017 0.000 0.780 259 P CB 1.119 32.809 31.700 -0.017 0.000 0.901 264 G N 0.784 109.582 108.800 -0.004 0.000 3.152 264 G HA2 0.430 4.355 3.960 -0.059 0.000 0.157 264 G HA3 0.430 4.355 3.960 -0.059 0.000 0.157 264 G C -0.007 174.889 174.900 -0.007 0.000 1.786 264 G CA 0.406 45.504 45.100 -0.004 0.000 1.055 264 G HN 0.360 nan 8.290 nan 0.000 0.528 265 S N -1.679 114.016 115.700 -0.008 0.000 2.568 265 S HA 0.805 5.240 4.470 -0.059 0.000 0.302 265 S C -0.162 174.430 174.600 -0.015 0.000 1.082 265 S CA 0.314 58.506 58.200 -0.014 0.000 1.009 265 S CB 1.825 65.019 63.200 -0.011 0.000 1.069 265 S HN 1.574 nan 8.310 nan 0.000 0.500 266 G N 0.913 109.697 108.800 -0.028 0.000 2.619 266 G HA2 0.626 4.551 3.960 -0.059 0.000 0.305 266 G HA3 0.626 4.551 3.960 -0.059 0.000 0.305 266 G C -1.933 172.922 174.900 -0.075 0.000 1.330 266 G CA -0.954 44.126 45.100 -0.034 0.000 0.789 266 G HN 0.788 nan 8.290 nan 0.000 0.487 267 R N -0.844 119.600 120.500 -0.093 0.000 2.532 267 R HA 0.664 4.969 4.340 -0.059 0.000 0.297 267 R C -1.587 174.642 176.300 -0.118 0.000 0.984 267 R CA -0.655 55.333 56.100 -0.186 0.000 0.884 267 R CB 1.588 31.674 30.300 -0.356 0.000 1.182 267 R HN 0.556 nan 8.270 nan 0.000 0.442 268 L N 5.303 126.461 121.223 -0.108 0.000 2.282 268 L HA 0.603 4.908 4.340 -0.059 0.000 0.288 268 L C -1.654 175.200 176.870 -0.027 0.000 1.033 268 L CA -0.286 54.527 54.840 -0.046 0.000 0.807 268 L CB 1.110 43.150 42.059 -0.031 0.000 1.209 268 L HN 0.613 nan 8.230 nan 0.000 0.423 269 L N 5.817 127.069 121.223 0.048 0.000 2.362 269 L HA 0.765 5.070 4.340 -0.059 0.000 0.271 269 L C -0.617 176.367 176.870 0.190 0.000 1.002 269 L CA -0.596 54.323 54.840 0.132 0.000 0.818 269 L CB 1.955 44.151 42.059 0.229 0.000 1.298 269 L HN 0.401 nan 8.230 nan 0.000 0.420 270 V N 1.634 121.591 119.914 0.072 0.000 2.789 270 V HA 0.951 5.036 4.120 -0.059 0.000 0.311 270 V C -1.124 174.774 176.094 -0.327 0.000 1.073 270 V CA -0.279 61.956 62.300 -0.107 0.000 0.921 270 V CB 2.026 33.806 31.823 -0.072 0.000 1.009 270 V HN 0.881 nan 8.190 nan 0.000 0.426 271 A N 4.833 127.239 122.820 -0.689 0.000 2.356 271 A HA 1.027 5.312 4.320 -0.059 0.000 0.310 271 A C -0.482 176.889 177.584 -0.354 0.000 1.075 271 A CA 0.038 51.736 52.037 -0.565 0.000 0.746 271 A CB 1.673 20.151 19.000 -0.870 0.000 1.221 271 A HN 1.988 nan 8.150 nan 0.000 0.443 272 A N 2.221 124.919 122.820 -0.203 0.000 2.556 272 A HA 0.854 5.139 4.320 -0.059 0.000 0.294 272 A C -0.559 176.970 177.584 -0.090 0.000 1.091 272 A CA -0.742 51.217 52.037 -0.130 0.000 0.704 272 A CB 1.310 20.252 19.000 -0.097 0.000 1.300 272 A HN 0.796 nan 8.150 nan 0.000 0.406 273 R N 0.170 120.632 120.500 -0.064 0.000 2.393 273 R HA 0.585 4.890 4.340 -0.059 0.000 0.310 273 R C -1.632 174.651 176.300 -0.028 0.000 0.968 273 R CA -0.511 55.564 56.100 -0.042 0.000 0.867 273 R CB 1.319 31.600 30.300 -0.031 0.000 1.124 273 R HN 0.486 nan 8.270 nan 0.000 0.450 274 L N 3.312 124.523 121.223 -0.019 0.000 2.356 274 L HA 0.362 4.667 4.340 -0.059 0.000 0.264 274 L C 0.911 177.784 176.870 0.005 0.000 1.029 274 L CA 0.185 55.020 54.840 -0.008 0.000 0.897 274 L CB 1.445 43.499 42.059 -0.007 0.000 1.256 274 L HN 0.990 nan 8.230 nan 0.000 0.444 275 G N 2.067 110.870 108.800 0.006 0.000 2.543 275 G HA2 -0.395 3.530 3.960 -0.059 0.000 0.286 275 G HA3 -0.395 3.530 3.960 -0.059 0.000 0.286 275 G C 0.823 175.733 174.900 0.017 0.000 1.153 275 G CA 0.538 45.646 45.100 0.014 0.000 0.968 275 G HN 0.544 nan 8.290 nan 0.000 0.544 276 T N -1.316 113.257 114.554 0.032 0.000 3.057 276 T HA 0.348 4.663 4.350 -0.059 0.000 0.254 276 T C 1.146 175.865 174.700 0.031 0.000 1.094 276 T CA 1.567 63.690 62.100 0.038 0.000 1.088 276 T CB 0.004 68.909 68.868 0.061 0.000 0.934 276 T HN 0.821 nan 8.240 nan 0.000 0.497 277 T N 3.279 117.851 114.554 0.029 0.000 2.738 277 T HA 0.297 4.612 4.350 -0.059 0.000 0.293 277 T C -0.033 174.643 174.700 -0.040 0.000 0.913 277 T CA -0.428 61.666 62.100 -0.010 0.000 1.103 277 T CB 0.728 69.602 68.868 0.011 0.000 0.880 277 T HN 0.253 nan 8.240 nan 0.000 0.526 278 R N 3.844 124.307 120.500 -0.063 0.000 2.216 278 R HA 0.423 4.728 4.340 -0.059 0.000 0.332 278 R C -0.654 175.598 176.300 -0.079 0.000 1.056 278 R CA -0.368 55.690 56.100 -0.070 0.000 0.901 278 R CB 0.197 30.456 30.300 -0.070 0.000 1.039 278 R HN 0.589 nan 8.270 nan 0.000 0.456 279 L N 5.868 127.045 121.223 -0.077 0.000 2.334 279 L HA 0.538 4.843 4.340 -0.059 0.000 0.273 279 L C -0.509 176.313 176.870 -0.080 0.000 1.013 279 L CA -0.959 53.840 54.840 -0.068 0.000 0.816 279 L CB 1.590 43.615 42.059 -0.056 0.000 1.278 279 L HN 0.459 nan 8.230 nan 0.000 0.431 280 L N 1.395 122.588 121.223 -0.049 0.000 2.341 280 L HA 0.707 5.011 4.340 -0.059 0.000 0.267 280 L C -1.112 175.750 176.870 -0.012 0.000 1.009 280 L CA -0.631 54.186 54.840 -0.038 0.000 0.819 280 L CB 2.168 44.239 42.059 0.020 0.000 1.323 280 L HN 0.513 nan 8.230 nan 0.000 0.425 281 D N 0.594 120.989 120.400 -0.008 0.000 2.599 281 D HA 0.471 5.076 4.640 -0.059 0.000 0.252 281 D C -1.775 174.534 176.300 0.016 0.000 1.232 281 D CA -0.320 53.684 54.000 0.006 0.000 0.819 281 D CB 2.765 43.558 40.800 -0.011 0.000 1.401 281 D HN 0.737 nan 8.370 nan 0.000 0.429 282 N N 0.324 119.024 118.700 0.001 0.000 2.823 282 N HA 0.665 5.370 4.740 -0.059 0.000 0.251 282 N C -1.705 173.758 175.510 -0.079 0.000 1.392 282 N CA -0.769 52.255 53.050 -0.043 0.000 0.864 282 N CB 1.811 40.257 38.487 -0.069 0.000 1.481 282 N HN 0.393 nan 8.380 nan 0.000 0.508 283 I N -0.312 120.183 120.570 -0.125 0.000 2.841 283 I HA 0.678 4.813 4.170 -0.059 0.000 0.298 283 I C -0.922 175.098 176.117 -0.161 0.000 1.304 283 I CA -1.095 60.136 61.300 -0.114 0.000 1.019 283 I CB 2.075 40.037 38.000 -0.063 0.000 1.282 283 I HN 0.970 nan 8.210 nan 0.000 0.432 284 A N 7.284 130.020 122.820 -0.141 0.000 2.511 284 A HA 0.510 4.795 4.320 -0.059 0.000 0.242 284 A C -0.631 176.890 177.584 -0.105 0.000 1.069 284 A CA 0.245 52.207 52.037 -0.126 0.000 0.763 284 A CB -0.031 18.918 19.000 -0.084 0.000 1.001 284 A HN 0.482 nan 8.150 nan 0.000 0.498 285 I N 2.100 122.613 120.570 -0.094 0.000 2.545 285 I HA 0.361 4.496 4.170 -0.059 0.000 0.292 285 I C -0.633 175.446 176.117 -0.063 0.000 1.040 285 I CA -0.467 60.784 61.300 -0.080 0.000 1.068 285 I CB 2.011 39.972 38.000 -0.064 0.000 1.251 285 I HN 0.616 nan 8.210 nan 0.000 0.424 286 E N 6.039 126.201 120.200 -0.064 0.000 2.155 286 E HA 0.422 4.737 4.350 -0.059 0.000 0.264 286 E C -0.616 175.968 176.600 -0.026 0.000 0.886 286 E CA -0.765 55.610 56.400 -0.041 0.000 0.752 286 E CB 2.644 32.319 29.700 -0.042 0.000 1.133 286 E HN 0.293 nan 8.360 nan 0.000 0.414 287 I N 1.213 121.775 120.570 -0.014 0.000 2.371 287 I HA 0.196 4.331 4.170 -0.059 0.000 0.290 287 I C 1.440 177.562 176.117 0.009 0.000 1.028 287 I CA 0.184 61.482 61.300 -0.003 0.000 1.345 287 I CB 0.222 38.220 38.000 -0.003 0.000 1.407 287 I HN 0.806 nan 8.210 nan 0.000 0.501 288 G N 4.681 113.494 108.800 0.021 0.000 2.153 288 G HA2 -0.230 3.695 3.960 -0.059 0.000 0.252 288 G HA3 -0.230 3.695 3.960 -0.059 0.000 0.252 288 G C 0.311 175.241 174.900 0.050 0.000 0.994 288 G CA 0.147 45.267 45.100 0.032 0.000 0.698 288 G HN 0.597 nan 8.290 nan 0.000 0.521 289 T N 0.417 115.005 114.554 0.056 0.000 2.815 289 T HA 0.552 4.866 4.350 -0.059 0.000 0.289 289 T C -0.348 174.421 174.700 0.116 0.000 1.000 289 T CA -0.490 61.653 62.100 0.071 0.000 0.958 289 T CB 1.523 70.406 68.868 0.025 0.000 0.944 289 T HN 0.334 nan 8.240 nan 0.000 0.442 290 F N 0.000 119.941 119.950 -0.014 0.000 2.286 290 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 290 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 290 F CB 0.000 39.005 39.000 0.008 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574