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 2hkx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATQMRLTDTN LLEVLNSEEY SGVLKEFREQ RYSKKAILYT PNTERNLVFL DATA SEQUENCE VKSGRVRVYL AYEDKEFTLA ILEAGDIFCT HTRAFIQAME DTTILYTDIR DATA SEQUENCE NFQNIVVEFP AFSLNMVKVL GDLLKLLLTI INGLVFKDAR LRLAEFLVQA DATA SEQUENCE AMDTGLKVPQ GIKLELGLNT EEIALMLGTT RQTVSVLLND FKKMGILERV DATA SEQUENCE NQRTLLLKDL QKLKEFSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 T N -1.285 113.293 114.554 0.040 0.000 2.804 3 T HA 0.562 4.910 4.350 -0.004 0.000 0.290 3 T C 0.622 175.393 174.700 0.119 0.000 1.099 3 T CA -0.315 61.840 62.100 0.093 0.000 1.011 3 T CB 1.341 70.244 68.868 0.058 0.000 1.291 3 T HN 0.533 nan 8.240 nan 0.000 0.523 4 Q N -0.144 119.765 119.800 0.182 0.000 2.364 4 Q HA 0.003 4.341 4.340 -0.004 0.000 0.207 4 Q C 1.976 178.037 176.000 0.101 0.000 0.970 4 Q CA 1.481 57.349 55.803 0.109 0.000 0.888 4 Q CB -0.462 28.300 28.738 0.041 0.000 0.951 4 Q HN 0.795 nan 8.270 nan 0.000 0.469 5 M N -2.052 117.655 119.600 0.178 0.000 2.492 5 M HA 0.217 4.695 4.480 -0.004 0.000 0.255 5 M C 0.053 176.387 176.300 0.057 0.000 1.139 5 M CA 0.607 55.985 55.300 0.130 0.000 1.096 5 M CB 1.077 33.813 32.600 0.228 0.000 1.360 5 M HN -0.278 nan 8.290 nan 0.000 0.480 6 R N 1.001 121.526 120.500 0.042 0.000 2.542 6 R HA 0.396 4.734 4.340 -0.004 0.000 0.284 6 R C -0.447 175.862 176.300 0.016 0.000 1.167 6 R CA -0.198 55.911 56.100 0.015 0.000 1.000 6 R CB 1.412 31.709 30.300 -0.005 0.000 1.229 6 R HN 0.369 nan 8.270 nan 0.000 0.416 7 L N 0.641 121.874 121.223 0.017 0.000 2.004 7 L HA 0.120 4.458 4.340 -0.004 0.000 0.205 7 L C 0.869 177.749 176.870 0.017 0.000 1.089 7 L CA 1.397 56.253 54.840 0.026 0.000 0.756 7 L CB -0.026 42.052 42.059 0.033 0.000 0.900 7 L HN 0.644 nan 8.230 nan 0.000 0.440 8 T N -5.091 109.469 114.554 0.009 0.000 2.912 8 T HA 0.237 4.584 4.350 -0.004 0.000 0.299 8 T C -0.329 174.365 174.700 -0.009 0.000 1.052 8 T CA -0.700 61.401 62.100 0.001 0.000 0.996 8 T CB 1.987 70.857 68.868 0.003 0.000 1.070 8 T HN -0.047 nan 8.240 nan 0.000 0.465 9 D N 1.501 121.892 120.400 -0.014 0.000 2.371 9 D HA 0.103 4.740 4.640 -0.004 0.000 0.234 9 D C 0.368 176.652 176.300 -0.027 0.000 1.049 9 D CA 0.500 54.488 54.000 -0.020 0.000 0.907 9 D CB -0.013 40.775 40.800 -0.020 0.000 0.891 9 D HN 0.630 nan 8.370 nan 0.000 0.531 10 T N 0.450 114.987 114.554 -0.028 0.000 2.916 10 T HA 0.109 4.457 4.350 -0.004 0.000 0.303 10 T C 0.306 174.970 174.700 -0.060 0.000 1.025 10 T CA -0.303 61.772 62.100 -0.042 0.000 1.142 10 T CB 0.591 69.436 68.868 -0.039 0.000 0.947 10 T HN -0.044 nan 8.240 nan 0.000 0.544 11 N N 2.519 121.172 118.700 -0.079 0.000 3.105 11 N HA 0.238 4.976 4.740 -0.004 0.000 0.256 11 N C 0.505 175.925 175.510 -0.151 0.000 1.174 11 N CA -0.179 52.812 53.050 -0.098 0.000 1.030 11 N CB 0.254 38.689 38.487 -0.087 0.000 1.305 11 N HN 0.545 nan 8.380 nan 0.000 0.509 12 L N 0.832 121.959 121.223 -0.160 0.000 2.591 12 L HA 0.197 4.535 4.340 -0.004 0.000 0.228 12 L C 1.060 177.786 176.870 -0.240 0.000 1.133 12 L CA 0.420 55.115 54.840 -0.243 0.000 0.880 12 L CB 0.202 42.141 42.059 -0.200 0.000 1.033 12 L HN 0.475 nan 8.230 nan 0.000 0.450 13 L N -1.241 119.880 121.223 -0.170 0.000 2.221 13 L HA -0.055 4.283 4.340 -0.004 0.000 0.202 13 L C 2.115 178.893 176.870 -0.153 0.000 1.074 13 L CA 0.390 55.145 54.840 -0.142 0.000 0.795 13 L CB -0.061 41.945 42.059 -0.087 0.000 0.960 13 L HN 0.112 nan 8.230 nan 0.000 0.458 14 E N -0.031 120.083 120.200 -0.144 0.000 2.209 14 E HA -0.175 4.172 4.350 -0.004 0.000 0.196 14 E C 2.084 178.567 176.600 -0.195 0.000 0.993 14 E CA 0.932 57.253 56.400 -0.132 0.000 0.819 14 E CB -0.166 29.471 29.700 -0.106 0.000 0.745 14 E HN 0.206 nan 8.360 nan 0.000 0.477 15 V N 0.157 119.880 119.914 -0.317 0.000 2.255 15 V HA -0.167 3.950 4.120 -0.004 0.000 0.243 15 V C 1.942 177.647 176.094 -0.648 0.000 1.038 15 V CA 1.178 63.132 62.300 -0.577 0.000 1.008 15 V CB -0.377 30.993 31.823 -0.755 0.000 0.645 15 V HN 0.248 nan 8.190 nan 0.000 0.449 16 L N 0.837 121.798 121.223 -0.437 0.000 2.633 16 L HA 0.050 4.387 4.340 -0.004 0.000 0.235 16 L C 1.261 178.089 176.870 -0.071 0.000 1.163 16 L CA 1.457 56.178 54.840 -0.198 0.000 0.859 16 L CB -0.901 41.092 42.059 -0.109 0.000 0.973 16 L HN 0.367 nan 8.230 nan 0.000 0.451 17 N N -2.354 116.292 118.700 -0.091 0.000 2.160 17 N HA 0.099 4.836 4.740 -0.004 0.000 0.226 17 N C 0.631 176.142 175.510 0.002 0.000 1.256 17 N CA 0.100 53.135 53.050 -0.024 0.000 0.890 17 N CB 0.675 39.142 38.487 -0.035 0.000 1.116 17 N HN 0.145 nan 8.380 nan 0.000 0.517 18 S N 0.418 116.124 115.700 0.011 0.000 2.393 18 S HA 0.157 4.624 4.470 -0.004 0.000 0.255 18 S C 1.442 176.107 174.600 0.109 0.000 1.210 18 S CA 0.025 58.257 58.200 0.052 0.000 1.013 18 S CB 0.899 64.128 63.200 0.047 0.000 1.055 18 S HN 0.023 nan 8.310 nan 0.000 0.483 19 E N 0.663 120.940 120.200 0.128 0.000 2.006 19 E HA -0.106 4.241 4.350 -0.004 0.000 0.192 19 E C 2.034 178.706 176.600 0.120 0.000 0.993 19 E CA 1.484 57.949 56.400 0.107 0.000 0.808 19 E CB -0.590 29.165 29.700 0.092 0.000 0.764 19 E HN 0.557 nan 8.360 nan 0.000 0.449 20 E N -0.058 120.233 120.200 0.151 0.000 2.107 20 E HA -0.105 4.242 4.350 -0.004 0.000 0.191 20 E C 0.178 176.762 176.600 -0.026 0.000 0.982 20 E CA 0.601 57.026 56.400 0.041 0.000 0.809 20 E CB -0.283 29.382 29.700 -0.058 0.000 0.756 20 E HN 0.222 nan 8.360 nan 0.000 0.459 21 Y N 0.775 121.043 120.300 -0.053 0.000 2.585 21 Y HA 0.193 4.740 4.550 -0.004 0.000 0.354 21 Y C 0.935 176.799 175.900 -0.060 0.000 1.024 21 Y CA -0.042 57.950 58.100 -0.181 0.000 1.321 21 Y CB 0.598 38.915 38.460 -0.239 0.000 1.151 21 Y HN 0.031 nan 8.280 nan 0.000 0.525 22 S N -0.464 115.285 115.700 0.082 0.000 2.483 22 S HA 0.140 4.607 4.470 -0.004 0.000 0.280 22 S C 1.506 176.162 174.600 0.092 0.000 1.059 22 S CA 0.222 58.475 58.200 0.088 0.000 1.359 22 S CB -0.236 63.009 63.200 0.074 0.000 1.171 22 S HN 0.646 nan 8.310 nan 0.000 0.625 23 G N 1.356 110.221 108.800 0.108 0.000 2.662 23 G HA2 0.175 4.133 3.960 -0.004 0.000 0.212 23 G HA3 0.175 4.133 3.960 -0.004 0.000 0.212 23 G C 1.213 176.197 174.900 0.142 0.000 1.141 23 G CA 0.779 45.952 45.100 0.121 0.000 0.797 23 G HN 0.506 nan 8.290 nan 0.000 0.531 24 V N 0.447 120.456 119.914 0.159 0.000 2.535 24 V HA 0.072 4.189 4.120 -0.004 0.000 0.246 24 V C 2.512 178.789 176.094 0.305 0.000 1.045 24 V CA 1.371 63.786 62.300 0.192 0.000 1.058 24 V CB 0.031 31.926 31.823 0.120 0.000 0.689 24 V HN 0.248 nan 8.190 nan 0.000 0.461 25 L N 0.773 122.158 121.223 0.271 0.000 2.079 25 L HA -0.162 4.175 4.340 -0.004 0.000 0.210 25 L C 2.540 179.557 176.870 0.245 0.000 1.081 25 L CA 2.056 57.070 54.840 0.291 0.000 0.752 25 L CB -0.789 41.360 42.059 0.150 0.000 0.896 25 L HN 0.249 nan 8.230 nan 0.000 0.433 26 K N -0.107 120.383 120.400 0.149 0.000 2.015 26 K HA -0.213 4.104 4.320 -0.004 0.000 0.216 26 K C 1.693 178.328 176.600 0.058 0.000 1.052 26 K CA 1.781 58.120 56.287 0.087 0.000 0.937 26 K CB -0.695 31.841 32.500 0.060 0.000 0.719 26 K HN 0.416 nan 8.250 nan 0.000 0.446 27 E N 0.033 120.249 120.200 0.026 0.000 2.520 27 E HA -0.007 4.340 4.350 -0.004 0.000 0.201 27 E C -0.244 176.172 176.600 -0.307 0.000 1.122 27 E CA 0.360 56.685 56.400 -0.125 0.000 0.896 27 E CB -0.400 29.210 29.700 -0.150 0.000 0.891 27 E HN 0.165 nan 8.360 nan 0.000 0.533 28 F N 0.768 120.706 119.950 -0.020 0.000 2.467 28 F HA 0.314 4.839 4.527 -0.004 0.000 0.336 28 F C 0.998 176.713 175.800 -0.141 0.000 1.123 28 F CA -0.863 57.103 58.000 -0.056 0.000 0.964 28 F CB 1.262 40.276 39.000 0.023 0.000 1.136 28 F HN -0.396 nan 8.300 nan 0.000 0.447 29 R N 1.944 122.325 120.500 -0.198 0.000 2.459 29 R HA 0.284 4.621 4.340 -0.004 0.000 0.281 29 R C -0.434 175.766 176.300 -0.166 0.000 1.050 29 R CA -0.654 55.243 56.100 -0.337 0.000 1.055 29 R CB 1.536 31.356 30.300 -0.799 0.000 1.045 29 R HN 0.671 nan 8.270 nan 0.000 0.495 30 E N 1.738 121.937 120.200 -0.001 0.000 2.179 30 E HA 0.157 4.505 4.350 -0.004 0.000 0.275 30 E C -1.255 175.448 176.600 0.171 0.000 0.945 30 E CA -0.464 56.004 56.400 0.113 0.000 0.792 30 E CB 1.608 31.353 29.700 0.074 0.000 1.125 30 E HN 0.418 nan 8.360 nan 0.000 0.397 31 Q N 3.173 123.095 119.800 0.202 0.000 2.315 31 Q HA 0.359 4.697 4.340 -0.004 0.000 0.273 31 Q C -1.469 174.458 176.000 -0.122 0.000 1.053 31 Q CA -0.873 54.945 55.803 0.025 0.000 0.817 31 Q CB 1.558 30.322 28.738 0.042 0.000 1.326 31 Q HN 0.597 nan 8.270 nan 0.000 0.423 32 R N 1.714 122.034 120.500 -0.299 0.000 2.664 32 R HA 0.598 4.936 4.340 -0.004 0.000 0.286 32 R C -1.310 174.713 176.300 -0.462 0.000 0.967 32 R CA -0.751 55.212 56.100 -0.227 0.000 0.933 32 R CB 1.333 31.581 30.300 -0.086 0.000 1.146 32 R HN 0.443 nan 8.270 nan 0.000 0.468 33 Y N 0.178 120.462 120.300 -0.026 0.000 2.406 33 Y HA 0.225 4.772 4.550 -0.004 0.000 0.340 33 Y C 0.190 176.072 175.900 -0.030 0.000 0.975 33 Y CA -0.875 57.197 58.100 -0.047 0.000 1.056 33 Y CB 2.535 40.947 38.460 -0.079 0.000 1.210 33 Y HN 0.792 nan 8.280 nan 0.000 0.448 34 S N 2.290 118.056 115.700 0.111 0.000 2.572 34 S HA 0.157 4.625 4.470 -0.004 0.000 0.279 34 S C -0.094 174.544 174.600 0.063 0.000 1.341 34 S CA -1.042 57.196 58.200 0.063 0.000 1.043 34 S CB 0.856 64.076 63.200 0.035 0.000 0.887 34 S HN 0.688 nan 8.310 nan 0.000 0.516 35 K N 1.351 121.773 120.400 0.036 0.000 2.530 35 K HA -0.086 4.232 4.320 -0.004 0.000 0.280 35 K C 0.169 176.775 176.600 0.011 0.000 1.004 35 K CA 0.406 56.705 56.287 0.019 0.000 1.071 35 K CB 0.074 32.578 32.500 0.008 0.000 0.876 35 K HN 0.707 nan 8.250 nan 0.000 0.487 36 K N -0.754 119.646 120.400 -0.000 0.000 3.553 36 K HA -0.187 4.131 4.320 -0.004 0.000 0.303 36 K C -0.431 176.171 176.600 0.003 0.000 1.327 36 K CA 1.367 57.649 56.287 -0.009 0.000 0.983 36 K CB -2.090 30.401 32.500 -0.016 0.000 1.275 36 K HN 0.746 nan 8.250 nan 0.000 0.453 37 A N 2.057 124.887 122.820 0.016 0.000 2.440 37 A HA 0.395 4.712 4.320 -0.004 0.000 0.251 37 A C 0.697 178.256 177.584 -0.041 0.000 1.089 37 A CA -0.235 51.817 52.037 0.025 0.000 0.779 37 A CB 0.126 19.191 19.000 0.108 0.000 1.022 37 A HN 0.187 nan 8.150 nan 0.000 0.492 38 I N 4.328 124.879 120.570 -0.031 0.000 2.421 38 I HA 0.007 4.174 4.170 -0.004 0.000 0.291 38 I C 0.797 176.744 176.117 -0.282 0.000 1.089 38 I CA 0.024 61.282 61.300 -0.070 0.000 1.354 38 I CB 0.222 38.249 38.000 0.044 0.000 1.413 38 I HN 0.583 nan 8.210 nan 0.000 0.513 39 L N 7.694 128.570 121.223 -0.578 0.000 2.044 39 L HA -0.024 4.314 4.340 -0.004 0.000 0.205 39 L C 0.104 176.285 176.870 -1.149 0.000 1.075 39 L CA 1.642 55.767 54.840 -1.192 0.000 0.747 39 L CB -0.562 40.652 42.059 -1.409 0.000 0.903 39 L HN 0.492 nan 8.230 nan 0.000 0.435 40 Y N -2.956 117.186 120.300 -0.263 0.000 2.562 40 Y HA 0.488 5.036 4.550 -0.004 0.000 0.345 40 Y C 0.143 175.925 175.900 -0.196 0.000 1.045 40 Y CA -0.984 56.996 58.100 -0.201 0.000 1.028 40 Y CB 1.722 40.058 38.460 -0.208 0.000 1.297 40 Y HN -0.392 nan 8.280 nan 0.000 0.463 41 T N 1.782 116.294 114.554 -0.071 0.000 2.950 41 T HA 0.325 4.672 4.350 -0.004 0.000 0.288 41 T C -2.021 172.425 174.700 -0.422 0.000 1.035 41 T CA -2.429 59.452 62.100 -0.364 0.000 1.028 41 T CB 1.306 70.072 68.868 -0.171 0.000 1.109 41 T HN 0.353 nan 8.240 nan 0.000 0.514 42 P HA -0.031 nan 4.420 nan 0.000 0.217 42 P C 0.275 177.462 177.300 -0.189 0.000 1.150 42 P CA 0.801 63.671 63.100 -0.383 0.000 0.832 42 P CB -0.011 31.452 31.700 -0.396 0.000 0.787 43 N N -0.708 117.896 118.700 -0.160 0.000 3.052 43 N HA 0.041 4.778 4.740 -0.004 0.000 0.302 43 N C -0.719 174.763 175.510 -0.047 0.000 1.332 43 N CA 0.005 53.010 53.050 -0.074 0.000 1.129 43 N CB -1.250 37.210 38.487 -0.045 0.000 1.436 43 N HN -0.095 nan 8.380 nan 0.000 0.536 44 T N 0.405 114.933 114.554 -0.043 0.000 2.870 44 T HA 0.071 4.419 4.350 -0.004 0.000 0.300 44 T C 1.003 175.703 174.700 -0.001 0.000 0.989 44 T CA -0.190 61.909 62.100 -0.002 0.000 1.139 44 T CB 1.171 70.049 68.868 0.017 0.000 0.920 44 T HN 0.262 nan 8.240 nan 0.000 0.537 45 E N 1.647 121.854 120.200 0.011 0.000 2.152 45 E HA 0.009 4.356 4.350 -0.004 0.000 0.192 45 E C 0.832 177.441 176.600 0.015 0.000 0.983 45 E CA 0.723 57.130 56.400 0.012 0.000 0.818 45 E CB 0.157 29.866 29.700 0.016 0.000 0.758 45 E HN 0.397 nan 8.360 nan 0.000 0.467 46 R N 1.258 121.770 120.500 0.019 0.000 2.390 46 R HA 0.263 4.600 4.340 -0.004 0.000 0.291 46 R C -0.564 175.734 176.300 -0.003 0.000 1.070 46 R CA -0.007 56.105 56.100 0.019 0.000 1.014 46 R CB 0.476 30.794 30.300 0.030 0.000 1.007 46 R HN 0.115 nan 8.270 nan 0.000 0.466 47 N N 4.028 122.741 118.700 0.020 0.000 2.511 47 N HA 0.292 5.029 4.740 -0.004 0.000 0.249 47 N C -1.057 174.488 175.510 0.058 0.000 0.971 47 N CA -0.347 52.729 53.050 0.044 0.000 0.938 47 N CB 1.068 39.599 38.487 0.074 0.000 1.131 47 N HN 0.163 nan 8.380 nan 0.000 0.505 48 L N 1.421 122.654 121.223 0.017 0.000 2.323 48 L HA 0.681 5.018 4.340 -0.004 0.000 0.265 48 L C -0.439 176.456 176.870 0.041 0.000 1.012 48 L CA -1.252 53.624 54.840 0.059 0.000 0.820 48 L CB 1.981 44.067 42.059 0.045 0.000 1.334 48 L HN 0.075 nan 8.230 nan 0.000 0.427 49 V N 1.524 121.465 119.914 0.045 0.000 2.513 49 V HA 0.531 4.648 4.120 -0.004 0.000 0.299 49 V C -0.686 175.514 176.094 0.177 0.000 1.035 49 V CA -0.460 61.778 62.300 -0.103 0.000 0.889 49 V CB 1.499 32.970 31.823 -0.586 0.000 0.988 49 V HN 0.583 nan 8.190 nan 0.000 0.440 50 F N 4.655 124.637 119.950 0.053 0.000 2.599 50 F HA 0.919 5.444 4.527 -0.004 0.000 0.311 50 F C -1.057 174.828 175.800 0.142 0.000 1.076 50 F CA -1.394 56.728 58.000 0.202 0.000 0.937 50 F CB 1.616 40.772 39.000 0.260 0.000 1.282 50 F HN 0.433 nan 8.300 nan 0.000 0.460 51 L N 1.104 122.483 121.223 0.261 0.000 2.370 51 L HA 0.884 5.221 4.340 -0.004 0.000 0.266 51 L C -1.116 175.906 176.870 0.253 0.000 1.002 51 L CA -1.469 53.446 54.840 0.125 0.000 0.818 51 L CB 1.878 43.938 42.059 0.001 0.000 1.325 51 L HN 0.577 nan 8.230 nan 0.000 0.418 52 V N 2.395 122.435 119.914 0.211 0.000 2.446 52 V HA 0.072 4.190 4.120 -0.004 0.000 0.276 52 V C 1.235 177.389 176.094 0.099 0.000 1.030 52 V CA -0.045 62.368 62.300 0.189 0.000 1.033 52 V CB 0.500 32.415 31.823 0.154 0.000 0.993 52 V HN 0.972 nan 8.190 nan 0.000 0.477 53 K N 3.571 124.031 120.400 0.100 0.000 2.098 53 K HA 0.041 4.359 4.320 -0.004 0.000 0.203 53 K C 0.763 177.389 176.600 0.044 0.000 1.051 53 K CA 1.093 57.411 56.287 0.051 0.000 0.957 53 K CB 0.327 32.859 32.500 0.054 0.000 0.738 53 K HN 0.829 nan 8.250 nan 0.000 0.447 54 S N -1.645 114.092 115.700 0.062 0.000 2.537 54 S HA 0.668 5.135 4.470 -0.004 0.000 0.270 54 S C 0.016 174.651 174.600 0.059 0.000 1.142 54 S CA -0.406 57.823 58.200 0.048 0.000 0.870 54 S CB 1.851 65.074 63.200 0.038 0.000 1.112 54 S HN 0.584 nan 8.310 nan 0.000 0.466 55 G N 1.620 110.446 108.800 0.043 0.000 2.513 55 G HA2 0.097 4.055 3.960 -0.004 0.000 0.227 55 G HA3 0.097 4.055 3.960 -0.004 0.000 0.227 55 G C -0.555 174.368 174.900 0.038 0.000 1.176 55 G CA -0.171 44.954 45.100 0.042 0.000 0.967 55 G HN 1.274 nan 8.290 nan 0.000 0.587 56 R N -0.815 119.709 120.500 0.040 0.000 2.868 56 R HA 0.500 4.837 4.340 -0.004 0.000 0.262 56 R C -0.885 175.429 176.300 0.022 0.000 1.163 56 R CA -0.009 56.108 56.100 0.027 0.000 1.105 56 R CB 1.305 31.614 30.300 0.014 0.000 1.270 56 R HN 1.839 nan 8.270 nan 0.000 0.437 57 V N 0.800 120.729 119.914 0.025 0.000 3.001 57 V HA 0.744 4.862 4.120 -0.004 0.000 0.314 57 V C -1.000 175.094 176.094 -0.001 0.000 1.099 57 V CA -1.005 61.302 62.300 0.012 0.000 0.989 57 V CB 2.041 33.875 31.823 0.019 0.000 1.040 57 V HN 0.811 nan 8.190 nan 0.000 0.434 58 R N 2.079 122.589 120.500 0.018 0.000 2.437 58 R HA 0.771 5.109 4.340 -0.004 0.000 0.310 58 R C -1.789 174.577 176.300 0.110 0.000 0.955 58 R CA -0.507 55.620 56.100 0.045 0.000 0.851 58 R CB 2.023 32.352 30.300 0.048 0.000 1.161 58 R HN 0.779 nan 8.270 nan 0.000 0.446 59 V N 6.198 126.128 119.914 0.027 0.000 2.398 59 V HA 0.458 4.575 4.120 -0.004 0.000 0.286 59 V C -1.054 175.131 176.094 0.151 0.000 1.026 59 V CA -0.562 61.724 62.300 -0.024 0.000 0.868 59 V CB 1.004 32.633 31.823 -0.323 0.000 0.982 59 V HN 0.777 nan 8.190 nan 0.000 0.443 60 Y N 3.832 124.173 120.300 0.068 0.000 2.597 60 Y HA 0.832 5.379 4.550 -0.005 0.000 0.340 60 Y C -1.629 174.407 175.900 0.228 0.000 1.097 60 Y CA -1.717 56.447 58.100 0.108 0.000 1.037 60 Y CB 1.151 39.636 38.460 0.041 0.000 1.305 60 Y HN 0.327 nan 8.280 nan 0.000 0.463 61 L N 2.872 124.312 121.223 0.362 0.000 2.343 61 L HA 0.893 5.231 4.340 -0.004 0.000 0.275 61 L C -0.038 177.071 176.870 0.399 0.000 1.056 61 L CA -0.815 54.221 54.840 0.326 0.000 0.804 61 L CB 1.265 43.508 42.059 0.306 0.000 1.203 61 L HN 0.990 nan 8.230 nan 0.000 0.440 62 A N 2.920 125.952 122.820 0.354 0.000 2.475 62 A HA 0.736 5.054 4.320 -0.004 0.000 0.301 62 A C -1.947 175.817 177.584 0.301 0.000 1.059 62 A CA -0.465 51.726 52.037 0.257 0.000 0.710 62 A CB 1.433 20.420 19.000 -0.022 0.000 1.288 62 A HN 0.629 nan 8.150 nan 0.000 0.408 63 Y N 1.211 121.561 120.300 0.084 0.000 2.313 63 Y HA 0.410 4.958 4.550 -0.004 0.000 0.320 63 Y C 0.349 176.271 175.900 0.037 0.000 1.171 63 Y CA 0.047 58.187 58.100 0.067 0.000 1.093 63 Y CB 0.741 39.238 38.460 0.062 0.000 1.224 63 Y HN 1.117 nan 8.280 nan 0.000 0.421 64 E N 1.537 121.473 120.200 -0.439 0.000 3.287 64 E HA -0.352 3.995 4.350 -0.004 0.000 0.405 64 E C -0.071 176.447 176.600 -0.137 0.000 1.541 64 E CA 1.949 58.151 56.400 -0.329 0.000 1.405 64 E CB -0.773 28.665 29.700 -0.437 0.000 1.576 64 E HN 0.848 nan 8.360 nan 0.000 0.474 65 D N 1.510 121.856 120.400 -0.089 0.000 2.363 65 D HA 0.080 4.717 4.640 -0.004 0.000 0.214 65 D C -0.036 176.258 176.300 -0.010 0.000 1.093 65 D CA 0.335 54.306 54.000 -0.049 0.000 0.837 65 D CB 0.199 40.972 40.800 -0.045 0.000 0.948 65 D HN 0.054 nan 8.370 nan 0.000 0.507 66 K N 0.648 121.072 120.400 0.040 0.000 2.118 66 K HA 0.549 4.866 4.320 -0.004 0.000 0.254 66 K C -0.008 176.659 176.600 0.112 0.000 0.961 66 K CA -0.502 55.837 56.287 0.087 0.000 0.876 66 K CB 2.035 34.630 32.500 0.158 0.000 1.077 66 K HN 0.082 nan 8.250 nan 0.000 0.440 67 E N 0.616 120.881 120.200 0.108 0.000 2.408 67 E HA 0.449 4.797 4.350 -0.004 0.000 0.275 67 E C -1.618 175.114 176.600 0.220 0.000 0.935 67 E CA -0.844 55.651 56.400 0.158 0.000 0.775 67 E CB 2.281 31.977 29.700 -0.007 0.000 1.277 67 E HN 0.365 nan 8.360 nan 0.000 0.455 68 F N 0.983 121.000 119.950 0.111 0.000 2.562 68 F HA 0.295 4.819 4.527 -0.005 0.000 0.319 68 F C -0.853 175.015 175.800 0.114 0.000 1.154 68 F CA -0.329 57.714 58.000 0.072 0.000 0.931 68 F CB 1.721 40.759 39.000 0.063 0.000 1.198 68 F HN 0.230 nan 8.300 nan 0.000 0.444 69 T N 7.451 121.705 114.554 -0.500 0.000 2.779 69 T HA 0.271 4.619 4.350 -0.004 0.000 0.296 69 T C 1.398 175.839 174.700 -0.431 0.000 0.938 69 T CA -0.151 61.759 62.100 -0.316 0.000 1.119 69 T CB 0.912 69.608 68.868 -0.286 0.000 0.891 69 T HN 0.621 nan 8.240 nan 0.000 0.526 70 L N 2.057 123.233 121.223 -0.079 0.000 2.168 70 L HA 0.427 4.765 4.340 -0.004 0.000 0.203 70 L C 1.206 178.076 176.870 0.000 0.000 1.078 70 L CA 0.338 55.197 54.840 0.033 0.000 0.780 70 L CB -0.075 42.076 42.059 0.154 0.000 0.939 70 L HN 0.681 nan 8.230 nan 0.000 0.451 71 A N -0.595 122.206 122.820 -0.030 0.000 2.612 71 A HA 0.648 4.966 4.320 -0.004 0.000 0.293 71 A C -1.566 175.983 177.584 -0.058 0.000 1.075 71 A CA -0.483 51.533 52.037 -0.036 0.000 0.680 71 A CB 1.468 20.443 19.000 -0.042 0.000 1.279 71 A HN -0.103 nan 8.150 nan 0.000 0.411 72 I N 1.453 122.002 120.570 -0.035 0.000 2.378 72 I HA 0.427 4.594 4.170 -0.004 0.000 0.291 72 I C -0.482 175.616 176.117 -0.033 0.000 0.992 72 I CA -0.650 60.632 61.300 -0.031 0.000 1.154 72 I CB 1.035 39.030 38.000 -0.008 0.000 1.315 72 I HN 0.526 nan 8.210 nan 0.000 0.448 73 L N 5.676 126.877 121.223 -0.038 0.000 2.295 73 L HA 0.482 4.820 4.340 -0.004 0.000 0.285 73 L C 0.476 177.354 176.870 0.014 0.000 1.035 73 L CA -0.582 54.246 54.840 -0.019 0.000 0.806 73 L CB 1.310 43.356 42.059 -0.023 0.000 1.214 73 L HN 0.490 nan 8.230 nan 0.000 0.426 74 E N 1.546 121.754 120.200 0.014 0.000 2.259 74 E HA 0.512 4.859 4.350 -0.004 0.000 0.257 74 E C -0.373 176.241 176.600 0.023 0.000 0.998 74 E CA -0.943 55.467 56.400 0.017 0.000 0.866 74 E CB 1.677 31.381 29.700 0.006 0.000 1.220 74 E HN 0.606 nan 8.360 nan 0.000 0.415 75 A N 0.008 122.840 122.820 0.020 0.000 2.566 75 A HA 0.367 4.685 4.320 -0.004 0.000 0.245 75 A C 1.151 178.732 177.584 -0.005 0.000 1.056 75 A CA 1.222 53.268 52.037 0.016 0.000 0.757 75 A CB -0.734 18.271 19.000 0.010 0.000 0.979 75 A HN 0.767 nan 8.150 nan 0.000 0.508 76 G N 2.270 111.063 108.800 -0.012 0.000 2.313 76 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.215 76 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.215 76 G C 0.059 174.939 174.900 -0.033 0.000 1.023 76 G CA 0.229 45.305 45.100 -0.039 0.000 0.626 76 G HN 0.783 nan 8.290 nan 0.000 0.503 77 D N 0.504 120.897 120.400 -0.012 0.000 2.357 77 D HA 0.600 5.237 4.640 -0.004 0.000 0.242 77 D C 0.242 176.522 176.300 -0.033 0.000 1.153 77 D CA 0.321 54.314 54.000 -0.011 0.000 0.918 77 D CB 1.887 42.688 40.800 0.002 0.000 1.181 77 D HN 0.454 nan 8.370 nan 0.000 0.435 78 I N 0.553 121.092 120.570 -0.052 0.000 2.730 78 I HA 0.533 4.700 4.170 -0.004 0.000 0.298 78 I C -1.547 174.471 176.117 -0.166 0.000 1.089 78 I CA -0.607 60.603 61.300 -0.149 0.000 1.041 78 I CB 1.505 39.461 38.000 -0.073 0.000 1.235 78 I HN 0.199 nan 8.210 nan 0.000 0.423 79 F N 5.274 124.769 119.950 -0.759 0.000 2.831 79 F HA 0.628 5.153 4.527 -0.005 0.000 0.318 79 F C -0.667 174.694 175.800 -0.732 0.000 1.174 79 F CA -0.535 57.019 58.000 -0.745 0.000 0.918 79 F CB 1.297 39.834 39.000 -0.772 0.000 1.364 79 F HN 0.715 nan 8.300 nan 0.000 0.475 80 C N -1.090 117.831 119.300 -0.632 0.000 3.119 80 C HA 0.808 5.265 4.460 -0.004 0.000 0.359 80 C C 0.682 175.538 174.990 -0.224 0.000 1.486 80 C CA 0.367 59.102 59.018 -0.472 0.000 1.556 80 C CB 1.162 28.390 27.740 -0.854 0.000 2.063 80 C HN 0.997 nan 8.230 nan 0.000 0.454 81 T N -2.844 111.507 114.554 -0.338 0.000 3.040 81 T HA 0.206 4.553 4.350 -0.004 0.000 0.266 81 T C 0.753 175.318 174.700 -0.224 0.000 1.005 81 T CA 0.369 62.297 62.100 -0.287 0.000 0.906 81 T CB -0.775 67.811 68.868 -0.469 0.000 1.082 81 T HN 0.958 nan 8.240 nan 0.000 0.531 82 H N 0.318 119.328 119.070 -0.099 0.000 2.655 82 H HA 0.459 5.013 4.556 -0.005 0.000 0.309 82 H C -0.611 174.676 175.328 -0.068 0.000 1.180 82 H CA -0.429 55.570 56.048 -0.081 0.000 1.087 82 H CB -0.357 29.358 29.762 -0.078 0.000 1.494 82 H HN 0.092 nan 8.280 nan 0.000 0.515 83 T N 1.440 115.935 114.554 -0.098 0.000 2.908 83 T HA 0.194 4.541 4.350 -0.004 0.000 0.290 83 T C 1.304 175.986 174.700 -0.031 0.000 1.034 83 T CA -0.965 61.113 62.100 -0.036 0.000 1.010 83 T CB 1.896 70.761 68.868 -0.005 0.000 1.068 83 T HN 0.661 nan 8.240 nan 0.000 0.481 84 R N 1.307 121.800 120.500 -0.012 0.000 2.346 84 R HA 0.336 4.674 4.340 -0.004 0.000 0.199 84 R C 0.483 176.738 176.300 -0.075 0.000 1.015 84 R CA 0.017 56.093 56.100 -0.040 0.000 1.058 84 R CB -0.153 30.152 30.300 0.009 0.000 0.921 84 R HN 0.370 nan 8.270 nan 0.000 0.475 85 A N 1.021 123.807 122.820 -0.057 0.000 2.303 85 A HA 0.549 4.867 4.320 -0.004 0.000 0.317 85 A C -0.794 176.641 177.584 -0.249 0.000 1.149 85 A CA -0.770 51.231 52.037 -0.060 0.000 0.822 85 A CB 0.360 19.392 19.000 0.053 0.000 1.131 85 A HN 0.224 nan 8.150 nan 0.000 0.493 86 F N 0.262 119.967 119.950 -0.409 0.000 2.410 86 F HA 0.512 5.036 4.527 -0.005 0.000 0.334 86 F C 0.456 175.980 175.800 -0.460 0.000 1.134 86 F CA 0.305 57.972 58.000 -0.556 0.000 1.227 86 F CB 0.908 39.270 39.000 -1.062 0.000 1.194 86 F HN 0.265 nan 8.300 nan 0.000 0.571 87 I N 2.108 122.651 120.570 -0.044 0.000 2.500 87 I HA 0.286 4.453 4.170 -0.004 0.000 0.286 87 I C -0.900 175.221 176.117 0.006 0.000 1.063 87 I CA -0.561 60.744 61.300 0.008 0.000 1.062 87 I CB 1.850 39.880 38.000 0.051 0.000 1.223 87 I HN 0.530 nan 8.210 nan 0.000 0.435 88 Q N 4.881 124.739 119.800 0.096 0.000 2.375 88 Q HA 0.757 5.094 4.340 -0.004 0.000 0.271 88 Q C -0.948 175.037 176.000 -0.025 0.000 1.074 88 Q CA -0.777 55.061 55.803 0.057 0.000 0.808 88 Q CB 2.574 31.442 28.738 0.216 0.000 1.327 88 Q HN 0.788 nan 8.270 nan 0.000 0.441 89 A N 4.321 127.094 122.820 -0.079 0.000 2.492 89 A HA 0.169 4.487 4.320 -0.004 0.000 0.254 89 A C 0.413 177.987 177.584 -0.016 0.000 1.091 89 A CA 0.053 52.064 52.037 -0.044 0.000 0.768 89 A CB 0.025 19.017 19.000 -0.014 0.000 1.028 89 A HN 1.049 nan 8.150 nan 0.000 0.498 90 M N 0.962 120.555 119.600 -0.011 0.000 2.509 90 M HA 0.104 4.582 4.480 -0.004 0.000 0.250 90 M C 0.562 176.857 176.300 -0.008 0.000 1.132 90 M CA 0.829 56.119 55.300 -0.018 0.000 1.080 90 M CB 0.007 32.595 32.600 -0.019 0.000 1.408 90 M HN 0.918 nan 8.290 nan 0.000 0.484 91 E N -1.468 118.735 120.200 0.005 0.000 2.439 91 E HA 0.196 4.544 4.350 -0.004 0.000 0.279 91 E C -1.599 175.020 176.600 0.032 0.000 1.077 91 E CA -1.008 55.400 56.400 0.014 0.000 0.849 91 E CB 0.455 30.162 29.700 0.011 0.000 1.408 91 E HN -0.204 nan 8.360 nan 0.000 0.457 92 D N 1.340 121.760 120.400 0.034 0.000 2.554 92 D HA 0.145 4.783 4.640 -0.004 0.000 0.251 92 D C -0.839 175.497 176.300 0.060 0.000 1.213 92 D CA 1.045 55.074 54.000 0.047 0.000 0.900 92 D CB 0.440 41.259 40.800 0.031 0.000 1.135 92 D HN 0.297 nan 8.370 nan 0.000 0.522 93 T N 1.830 116.442 114.554 0.097 0.000 2.876 93 T HA 0.486 4.834 4.350 -0.004 0.000 0.289 93 T C -0.095 174.699 174.700 0.156 0.000 1.014 93 T CA -0.638 61.532 62.100 0.118 0.000 0.986 93 T CB 1.778 70.715 68.868 0.116 0.000 1.021 93 T HN 0.064 nan 8.240 nan 0.000 0.458 94 T N 3.355 117.990 114.554 0.136 0.000 2.786 94 T HA 0.599 4.946 4.350 -0.004 0.000 0.283 94 T C 0.210 175.023 174.700 0.188 0.000 0.992 94 T CA -0.593 61.593 62.100 0.142 0.000 0.954 94 T CB 0.148 69.067 68.868 0.086 0.000 0.934 94 T HN 0.584 nan 8.240 nan 0.000 0.440 95 I N 1.107 121.835 120.570 0.263 0.000 2.918 95 I HA 0.723 4.890 4.170 -0.004 0.000 0.316 95 I C -1.135 175.165 176.117 0.305 0.000 1.001 95 I CA -1.183 60.307 61.300 0.317 0.000 1.142 95 I CB 1.132 39.369 38.000 0.396 0.000 1.356 95 I HN 0.419 nan 8.210 nan 0.000 0.524 96 L N 3.919 125.328 121.223 0.310 0.000 2.349 96 L HA 0.499 4.837 4.340 -0.004 0.000 0.278 96 L C -0.929 176.269 176.870 0.547 0.000 0.996 96 L CA -0.713 54.302 54.840 0.292 0.000 0.825 96 L CB 1.449 43.511 42.059 0.005 0.000 1.243 96 L HN 0.695 nan 8.230 nan 0.000 0.412 97 Y N 1.012 121.625 120.300 0.521 0.000 2.630 97 Y HA 0.893 5.440 4.550 -0.004 0.000 0.337 97 Y C -0.470 175.659 175.900 0.381 0.000 1.051 97 Y CA -1.009 57.397 58.100 0.510 0.000 1.121 97 Y CB 2.241 40.928 38.460 0.378 0.000 1.299 97 Y HN 0.377 nan 8.280 nan 0.000 0.498 98 T N 1.425 116.178 114.554 0.332 0.000 3.012 98 T HA 0.131 4.478 4.350 -0.004 0.000 0.330 98 T C -1.775 173.023 174.700 0.163 0.000 1.321 98 T CA -0.817 61.302 62.100 0.032 0.000 1.067 98 T CB 1.120 69.755 68.868 -0.388 0.000 1.235 98 T HN 0.959 nan 8.240 nan 0.000 0.479 99 D N 2.457 122.936 120.400 0.131 0.000 2.506 99 D HA 0.000 4.638 4.640 -0.004 0.000 0.234 99 D C 1.912 178.272 176.300 0.100 0.000 1.143 99 D CA 0.120 54.189 54.000 0.116 0.000 0.871 99 D CB 0.692 41.542 40.800 0.083 0.000 1.190 99 D HN 0.615 nan 8.370 nan 0.000 0.459 100 I N 2.144 122.773 120.570 0.099 0.000 2.194 100 I HA -0.274 3.893 4.170 -0.004 0.000 0.246 100 I C 2.616 178.803 176.117 0.118 0.000 1.093 100 I CA 0.908 62.279 61.300 0.119 0.000 1.355 100 I CB -0.415 37.634 38.000 0.081 0.000 1.046 100 I HN 0.353 nan 8.210 nan 0.000 0.413 101 R N 1.162 121.699 120.500 0.062 0.000 2.105 101 R HA -0.213 4.124 4.340 -0.004 0.000 0.239 101 R C 2.271 178.583 176.300 0.020 0.000 1.135 101 R CA 2.018 58.138 56.100 0.033 0.000 0.967 101 R CB -0.524 29.784 30.300 0.013 0.000 0.861 101 R HN 0.602 nan 8.270 nan 0.000 0.442 102 N N -0.402 118.309 118.700 0.017 0.000 2.142 102 N HA -0.187 4.550 4.740 -0.004 0.000 0.186 102 N C 1.727 177.216 175.510 -0.035 0.000 1.023 102 N CA 1.085 54.115 53.050 -0.032 0.000 0.852 102 N CB -0.115 38.330 38.487 -0.071 0.000 0.998 102 N HN 0.112 nan 8.380 nan 0.000 0.424 103 F N 2.362 122.242 119.950 -0.117 0.000 2.171 103 F HA -0.141 4.384 4.527 -0.005 0.000 0.300 103 F C 2.410 178.177 175.800 -0.054 0.000 1.090 103 F CA 1.394 59.337 58.000 -0.096 0.000 1.293 103 F CB -0.194 38.798 39.000 -0.012 0.000 1.013 103 F HN 0.091 nan 8.300 nan 0.000 0.486 104 Q N -0.334 119.475 119.800 0.016 0.000 2.226 104 Q HA -0.203 4.135 4.340 -0.004 0.000 0.204 104 Q C 1.715 177.639 176.000 -0.126 0.000 0.975 104 Q CA 1.509 57.281 55.803 -0.052 0.000 0.866 104 Q CB -0.288 28.460 28.738 0.016 0.000 0.915 104 Q HN 0.406 nan 8.270 nan 0.000 0.440 105 N N 0.542 119.167 118.700 -0.126 0.000 2.207 105 N HA -0.048 4.690 4.740 -0.004 0.000 0.182 105 N C 1.594 176.996 175.510 -0.180 0.000 1.020 105 N CA 0.874 53.846 53.050 -0.131 0.000 0.858 105 N CB -0.064 38.362 38.487 -0.100 0.000 0.991 105 N HN 0.185 nan 8.380 nan 0.000 0.427 106 I N 0.201 120.620 120.570 -0.251 0.000 2.361 106 I HA -0.188 3.979 4.170 -0.004 0.000 0.251 106 I C 1.769 177.727 176.117 -0.264 0.000 1.133 106 I CA 0.617 61.759 61.300 -0.264 0.000 1.413 106 I CB -0.082 37.648 38.000 -0.449 0.000 1.073 106 I HN -0.068 nan 8.210 nan 0.000 0.424 107 V N 0.532 120.217 119.914 -0.382 0.000 2.515 107 V HA -0.199 3.919 4.120 -0.004 0.000 0.250 107 V C 2.370 178.427 176.094 -0.060 0.000 1.058 107 V CA 1.838 64.009 62.300 -0.215 0.000 1.064 107 V CB -0.364 31.305 31.823 -0.257 0.000 0.675 107 V HN 0.523 nan 8.190 nan 0.000 0.461 108 V N -2.189 117.658 119.914 -0.111 0.000 3.052 108 V HA 0.073 4.191 4.120 -0.004 0.000 0.254 108 V C 2.131 178.123 176.094 -0.170 0.000 1.100 108 V CA 1.414 63.653 62.300 -0.100 0.000 1.112 108 V CB -0.127 31.639 31.823 -0.095 0.000 0.738 108 V HN 0.431 nan 8.190 nan 0.000 0.469 109 E N 0.607 120.640 120.200 -0.279 0.000 2.285 109 E HA 0.194 4.542 4.350 -0.004 0.000 0.194 109 E C -0.300 175.746 176.600 -0.922 0.000 0.997 109 E CA 0.613 56.644 56.400 -0.616 0.000 0.845 109 E CB 0.025 29.275 29.700 -0.751 0.000 0.782 109 E HN 0.771 nan 8.360 nan 0.000 0.491 110 F N -0.971 118.982 119.950 0.004 0.000 2.902 110 F HA 0.304 4.828 4.527 -0.005 0.000 0.368 110 F C -1.942 173.988 175.800 0.216 0.000 1.202 110 F CA -2.272 55.804 58.000 0.127 0.000 1.109 110 F CB 1.969 41.163 39.000 0.323 0.000 1.418 110 F HN -0.155 nan 8.300 nan 0.000 0.527 111 P HA -0.163 nan 4.420 nan 0.000 0.221 111 P C 1.509 178.947 177.300 0.229 0.000 1.145 111 P CA 1.277 64.492 63.100 0.192 0.000 0.795 111 P CB 0.306 32.077 31.700 0.118 0.000 0.775 112 A N -1.644 121.358 122.820 0.304 0.000 1.969 112 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 112 A C 1.879 179.520 177.584 0.095 0.000 1.169 112 A CA 1.182 53.324 52.037 0.176 0.000 0.635 112 A CB -1.629 17.466 19.000 0.159 0.000 0.810 112 A HN 0.088 nan 8.150 nan 0.000 0.445 113 F N -0.184 119.870 119.950 0.174 0.000 2.084 113 F HA -0.133 4.392 4.527 -0.004 0.000 0.296 113 F C 2.970 178.843 175.800 0.121 0.000 1.111 113 F CA 1.673 59.760 58.000 0.146 0.000 1.224 113 F CB -0.519 38.560 39.000 0.131 0.000 0.991 113 F HN 0.257 nan 8.300 nan 0.000 0.471 114 S N 0.445 116.316 115.700 0.285 0.000 2.369 114 S HA -0.271 4.196 4.470 -0.004 0.000 0.225 114 S C 2.124 176.807 174.600 0.139 0.000 1.043 114 S CA 1.805 60.109 58.200 0.173 0.000 1.074 114 S CB -0.751 62.519 63.200 0.117 0.000 0.962 114 S HN 0.310 nan 8.310 nan 0.000 0.433 115 L N 2.619 123.910 121.223 0.113 0.000 2.131 115 L HA -0.051 4.287 4.340 -0.004 0.000 0.210 115 L C 2.121 179.025 176.870 0.057 0.000 1.092 115 L CA 2.233 57.117 54.840 0.073 0.000 0.759 115 L CB -0.983 41.111 42.059 0.059 0.000 0.903 115 L HN 0.467 nan 8.230 nan 0.000 0.435 116 N N 0.167 118.900 118.700 0.054 0.000 2.135 116 N HA -0.234 4.504 4.740 -0.004 0.000 0.186 116 N C 2.049 177.604 175.510 0.074 0.000 1.027 116 N CA 1.900 54.967 53.050 0.028 0.000 0.849 116 N CB -0.143 38.319 38.487 -0.042 0.000 1.002 116 N HN 0.652 nan 8.380 nan 0.000 0.425 117 M N 0.555 120.242 119.600 0.146 0.000 2.279 117 M HA -0.055 4.422 4.480 -0.004 0.000 0.264 117 M C 2.083 178.443 176.300 0.100 0.000 1.062 117 M CA 1.406 56.803 55.300 0.161 0.000 1.099 117 M CB -0.304 32.469 32.600 0.288 0.000 1.394 117 M HN -0.036 nan 8.290 nan 0.000 0.426 118 V N 0.365 120.330 119.914 0.086 0.000 2.453 118 V HA -0.161 3.956 4.120 -0.004 0.000 0.247 118 V C 2.404 178.525 176.094 0.044 0.000 1.048 118 V CA 2.345 64.681 62.300 0.060 0.000 1.049 118 V CB -0.607 31.248 31.823 0.054 0.000 0.672 118 V HN 0.658 nan 8.190 nan 0.000 0.457 119 K N 0.327 120.751 120.400 0.040 0.000 2.097 119 K HA -0.021 4.297 4.320 -0.004 0.000 0.205 119 K C 1.846 178.464 176.600 0.029 0.000 1.050 119 K CA 2.253 58.557 56.287 0.029 0.000 0.938 119 K CB -0.755 31.757 32.500 0.019 0.000 0.718 119 K HN 0.395 nan 8.250 nan 0.000 0.442 120 V N 1.061 120.995 119.914 0.033 0.000 2.307 120 V HA -0.192 3.925 4.120 -0.004 0.000 0.245 120 V C 2.289 178.404 176.094 0.035 0.000 1.045 120 V CA 1.710 64.031 62.300 0.034 0.000 1.024 120 V CB -0.394 31.449 31.823 0.033 0.000 0.651 120 V HN 0.263 nan 8.190 nan 0.000 0.449 121 L N 0.309 121.549 121.223 0.029 0.000 2.042 121 L HA -0.111 4.227 4.340 -0.004 0.000 0.210 121 L C 2.669 179.557 176.870 0.030 0.000 1.076 121 L CA 1.829 56.682 54.840 0.022 0.000 0.749 121 L CB -1.308 40.763 42.059 0.020 0.000 0.893 121 L HN 0.462 nan 8.230 nan 0.000 0.432 122 G N 0.013 108.832 108.800 0.032 0.000 2.553 122 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.218 122 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.218 122 G C 1.111 176.032 174.900 0.036 0.000 1.195 122 G CA 1.345 46.464 45.100 0.032 0.000 0.779 122 G HN 0.316 nan 8.290 nan 0.000 0.577 123 D N -0.090 120.332 120.400 0.037 0.000 2.144 123 D HA -0.054 4.584 4.640 -0.004 0.000 0.199 123 D C 2.385 178.718 176.300 0.056 0.000 0.984 123 D CA 0.113 54.138 54.000 0.042 0.000 0.834 123 D CB -0.284 40.539 40.800 0.038 0.000 0.955 123 D HN 0.197 nan 8.370 nan 0.000 0.465 124 L N 0.420 121.680 121.223 0.062 0.000 2.046 124 L HA -0.126 4.211 4.340 -0.004 0.000 0.208 124 L C 2.270 179.183 176.870 0.072 0.000 1.077 124 L CA 0.940 55.829 54.840 0.081 0.000 0.747 124 L CB -0.339 41.769 42.059 0.081 0.000 0.896 124 L HN 0.154 nan 8.230 nan 0.000 0.432 125 L N -0.069 121.187 121.223 0.055 0.000 2.012 125 L HA -0.315 4.023 4.340 -0.004 0.000 0.210 125 L C 2.669 179.571 176.870 0.055 0.000 1.073 125 L CA 1.706 56.576 54.840 0.050 0.000 0.748 125 L CB -0.162 41.920 42.059 0.039 0.000 0.891 125 L HN 0.278 nan 8.230 nan 0.000 0.431 126 K N -0.744 119.688 120.400 0.053 0.000 2.057 126 K HA -0.205 4.113 4.320 -0.004 0.000 0.206 126 K C 1.899 178.539 176.600 0.066 0.000 1.050 126 K CA 1.178 57.497 56.287 0.054 0.000 0.935 126 K CB -0.253 32.275 32.500 0.046 0.000 0.715 126 K HN 0.128 nan 8.250 nan 0.000 0.439 127 L N 1.718 122.985 121.223 0.073 0.000 1.971 127 L HA -0.204 4.134 4.340 -0.004 0.000 0.215 127 L C 1.892 178.824 176.870 0.103 0.000 1.072 127 L CA 1.695 56.590 54.840 0.090 0.000 0.758 127 L CB -0.501 41.615 42.059 0.096 0.000 0.889 127 L HN 0.140 nan 8.230 nan 0.000 0.433 128 L N -1.161 120.122 121.223 0.100 0.000 2.042 128 L HA -0.276 4.062 4.340 -0.004 0.000 0.210 128 L C 2.570 179.489 176.870 0.083 0.000 1.076 128 L CA 1.421 56.322 54.840 0.100 0.000 0.749 128 L CB -0.731 41.382 42.059 0.089 0.000 0.893 128 L HN 0.359 nan 8.230 nan 0.000 0.432 129 L N -0.886 120.380 121.223 0.072 0.000 2.083 129 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 129 L C 2.605 179.522 176.870 0.079 0.000 1.083 129 L CA 1.407 56.287 54.840 0.067 0.000 0.752 129 L CB -0.979 41.117 42.059 0.061 0.000 0.899 129 L HN 0.284 nan 8.230 nan 0.000 0.433 130 T N 0.230 114.837 114.554 0.089 0.000 2.777 130 T HA -0.101 4.246 4.350 -0.004 0.000 0.266 130 T C 1.952 176.722 174.700 0.117 0.000 1.040 130 T CA 1.174 63.336 62.100 0.102 0.000 1.141 130 T CB -0.115 68.814 68.868 0.101 0.000 0.868 130 T HN 0.179 nan 8.240 nan 0.000 0.444 131 I N 0.647 121.293 120.570 0.128 0.000 2.142 131 I HA -0.149 4.018 4.170 -0.004 0.000 0.240 131 I C 2.240 178.410 176.117 0.088 0.000 1.078 131 I CA 1.400 62.793 61.300 0.154 0.000 1.343 131 I CB -0.429 37.701 38.000 0.216 0.000 1.046 131 I HN 0.203 nan 8.210 nan 0.000 0.405 132 I N 0.837 121.437 120.570 0.050 0.000 2.163 132 I HA -0.354 3.814 4.170 -0.004 0.000 0.243 132 I C 2.343 178.451 176.117 -0.015 0.000 1.085 132 I CA 1.891 63.186 61.300 -0.009 0.000 1.347 132 I CB -0.655 37.337 38.000 -0.013 0.000 1.044 132 I HN 0.324 nan 8.210 nan 0.000 0.408 133 N N 1.062 119.792 118.700 0.051 0.000 2.069 133 N HA -0.161 4.576 4.740 -0.004 0.000 0.191 133 N C 1.916 177.495 175.510 0.115 0.000 1.031 133 N CA 1.871 54.989 53.050 0.114 0.000 0.852 133 N CB -0.401 38.185 38.487 0.166 0.000 1.018 133 N HN 0.326 nan 8.380 nan 0.000 0.423 134 G N 0.483 109.346 108.800 0.105 0.000 2.446 134 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.217 134 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.217 134 G C 1.514 176.446 174.900 0.053 0.000 1.168 134 G CA 0.886 46.051 45.100 0.108 0.000 0.771 134 G HN 0.327 nan 8.290 nan 0.000 0.551 135 L N 0.771 121.995 121.223 0.002 0.000 2.083 135 L HA -0.082 4.255 4.340 -0.004 0.000 0.209 135 L C 3.073 179.873 176.870 -0.116 0.000 1.083 135 L CA 1.182 55.987 54.840 -0.058 0.000 0.752 135 L CB -0.507 41.480 42.059 -0.120 0.000 0.899 135 L HN 0.302 nan 8.230 nan 0.000 0.433 136 V N -4.683 115.106 119.914 -0.207 0.000 2.446 136 V HA -0.061 4.056 4.120 -0.004 0.000 0.244 136 V C 1.745 177.582 176.094 -0.427 0.000 1.039 136 V CA 1.203 63.240 62.300 -0.439 0.000 1.045 136 V CB -0.502 30.866 31.823 -0.758 0.000 0.681 136 V HN 0.209 nan 8.190 nan 0.000 0.459 137 F N 0.725 120.685 119.950 0.016 0.000 2.706 137 F HA 0.513 5.040 4.527 0.000 0.000 0.308 137 F C 1.021 176.837 175.800 0.027 0.000 1.095 137 F CA -0.828 57.182 58.000 0.018 0.000 1.244 137 F CB 0.219 39.229 39.000 0.017 0.000 1.063 137 F HN 0.125 nan 8.300 nan 0.000 0.582 138 K N 0.725 121.227 120.400 0.171 0.000 2.281 138 K HA 0.350 4.668 4.320 -0.004 0.000 0.242 138 K C -0.861 175.802 176.600 0.104 0.000 0.971 138 K CA -1.026 55.345 56.287 0.141 0.000 0.834 138 K CB 1.640 34.228 32.500 0.147 0.000 1.181 138 K HN -0.141 nan 8.250 nan 0.000 0.435 139 D N 0.123 120.587 120.400 0.106 0.000 2.451 139 D HA 0.170 4.808 4.640 -0.004 0.000 0.259 139 D C 0.779 177.141 176.300 0.104 0.000 1.201 139 D CA -0.625 53.429 54.000 0.090 0.000 1.028 139 D CB 0.547 41.396 40.800 0.083 0.000 1.095 139 D HN 0.445 nan 8.370 nan 0.000 0.539 140 A N -0.312 122.557 122.820 0.081 0.000 1.972 140 A HA -0.186 4.131 4.320 -0.004 0.000 0.219 140 A C 2.181 179.832 177.584 0.111 0.000 1.169 140 A CA 1.789 53.873 52.037 0.078 0.000 0.635 140 A CB -0.732 18.293 19.000 0.042 0.000 0.810 140 A HN 0.632 nan 8.150 nan 0.000 0.446 141 R N -0.878 119.698 120.500 0.128 0.000 2.062 141 R HA -0.097 4.240 4.340 -0.004 0.000 0.231 141 R C 1.791 178.309 176.300 0.363 0.000 1.136 141 R CA 1.521 57.732 56.100 0.184 0.000 0.948 141 R CB -0.390 30.023 30.300 0.188 0.000 0.845 141 R HN 0.360 nan 8.270 nan 0.000 0.430 142 L N 1.254 122.680 121.223 0.338 0.000 2.083 142 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 142 L C 2.466 179.491 176.870 0.257 0.000 1.083 142 L CA 1.710 56.743 54.840 0.322 0.000 0.752 142 L CB -0.613 41.575 42.059 0.216 0.000 0.899 142 L HN 0.191 nan 8.230 nan 0.000 0.433 143 R N -1.315 119.311 120.500 0.209 0.000 2.092 143 R HA -0.134 4.203 4.340 -0.004 0.000 0.231 143 R C 2.103 178.539 176.300 0.226 0.000 1.119 143 R CA 0.991 57.204 56.100 0.189 0.000 0.970 143 R CB -0.561 29.827 30.300 0.146 0.000 0.864 143 R HN 0.217 nan 8.270 nan 0.000 0.440 144 L N 0.962 122.328 121.223 0.239 0.000 2.027 144 L HA -0.022 4.316 4.340 -0.004 0.000 0.206 144 L C 2.306 179.375 176.870 0.331 0.000 1.074 144 L CA 1.852 56.868 54.840 0.293 0.000 0.745 144 L CB -0.742 41.492 42.059 0.293 0.000 0.898 144 L HN 0.104 nan 8.230 nan 0.000 0.433 145 A N -0.712 122.298 122.820 0.316 0.000 1.892 145 A HA -0.313 4.005 4.320 -0.004 0.000 0.218 145 A C 2.348 179.995 177.584 0.106 0.000 1.188 145 A CA 2.072 54.178 52.037 0.115 0.000 0.631 145 A CB -0.888 18.245 19.000 0.223 0.000 0.822 145 A HN 0.629 nan 8.150 nan 0.000 0.447 146 E N -1.509 118.794 120.200 0.171 0.000 2.110 146 E HA -0.210 4.137 4.350 -0.004 0.000 0.193 146 E C 1.761 178.444 176.600 0.138 0.000 0.988 146 E CA 1.339 57.822 56.400 0.137 0.000 0.804 146 E CB -0.238 29.552 29.700 0.150 0.000 0.745 146 E HN 0.635 nan 8.360 nan 0.000 0.458 147 F N 1.327 121.309 119.950 0.054 0.000 2.075 147 F HA -0.184 4.340 4.527 -0.005 0.000 0.297 147 F C 1.900 177.708 175.800 0.014 0.000 1.113 147 F CA 1.409 59.431 58.000 0.038 0.000 1.218 147 F CB -0.320 38.708 39.000 0.047 0.000 0.984 147 F HN -0.025 nan 8.300 nan 0.000 0.472 148 L N -0.411 120.781 121.223 -0.052 0.000 1.989 148 L HA -0.255 4.083 4.340 -0.004 0.000 0.211 148 L C 2.446 179.205 176.870 -0.186 0.000 1.071 148 L CA 1.465 56.206 54.840 -0.166 0.000 0.749 148 L CB -1.211 40.812 42.059 -0.059 0.000 0.890 148 L HN 0.062 nan 8.230 nan 0.000 0.431 149 V N -0.332 119.512 119.914 -0.117 0.000 2.255 149 V HA -0.342 3.775 4.120 -0.004 0.000 0.247 149 V C 2.508 178.536 176.094 -0.109 0.000 1.051 149 V CA 2.143 64.386 62.300 -0.095 0.000 1.018 149 V CB -0.541 31.254 31.823 -0.048 0.000 0.641 149 V HN 0.450 nan 8.190 nan 0.000 0.445 150 Q N 0.184 119.915 119.800 -0.116 0.000 2.084 150 Q HA -0.113 4.224 4.340 -0.004 0.000 0.202 150 Q C 2.148 178.041 176.000 -0.179 0.000 0.978 150 Q CA 2.088 57.821 55.803 -0.117 0.000 0.844 150 Q CB -0.672 28.021 28.738 -0.075 0.000 0.898 150 Q HN 0.608 nan 8.270 nan 0.000 0.426 151 A N 0.147 122.773 122.820 -0.323 0.000 1.940 151 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 151 A C 2.251 179.711 177.584 -0.206 0.000 1.176 151 A CA 1.925 53.752 52.037 -0.350 0.000 0.631 151 A CB -1.097 17.533 19.000 -0.617 0.000 0.814 151 A HN 0.504 nan 8.150 nan 0.000 0.446 152 A N -0.892 121.823 122.820 -0.175 0.000 1.898 152 A HA -0.073 4.244 4.320 -0.004 0.000 0.216 152 A C 2.155 179.687 177.584 -0.087 0.000 1.181 152 A CA 1.928 53.896 52.037 -0.114 0.000 0.620 152 A CB -0.440 18.499 19.000 -0.100 0.000 0.819 152 A HN 0.428 nan 8.150 nan 0.000 0.442 153 M N 0.211 119.760 119.600 -0.084 0.000 2.099 153 M HA -0.098 4.379 4.480 -0.004 0.000 0.262 153 M C 1.486 177.752 176.300 -0.056 0.000 1.067 153 M CA 1.419 56.683 55.300 -0.060 0.000 1.124 153 M CB -1.726 30.844 32.600 -0.050 0.000 1.353 153 M HN 0.319 nan 8.290 nan 0.000 0.410 154 D N 0.417 120.777 120.400 -0.067 0.000 2.084 154 D HA -0.093 4.544 4.640 -0.004 0.000 0.194 154 D C 1.842 178.110 176.300 -0.053 0.000 0.990 154 D CA 2.260 56.226 54.000 -0.057 0.000 0.826 154 D CB -0.214 40.547 40.800 -0.065 0.000 0.971 154 D HN 0.497 nan 8.370 nan 0.000 0.453 155 T N -3.229 111.285 114.554 -0.066 0.000 3.209 155 T HA 0.365 4.712 4.350 -0.004 0.000 0.295 155 T C 0.842 175.511 174.700 -0.053 0.000 0.977 155 T CA -0.237 61.831 62.100 -0.054 0.000 0.922 155 T CB 0.263 69.099 68.868 -0.054 0.000 1.152 155 T HN 0.077 nan 8.240 nan 0.000 0.527 156 G N 1.773 110.538 108.800 -0.059 0.000 2.441 156 G HA2 0.504 4.462 3.960 -0.004 0.000 0.243 156 G HA3 0.504 4.462 3.960 -0.004 0.000 0.243 156 G C -0.720 174.157 174.900 -0.039 0.000 1.281 156 G CA -0.477 44.592 45.100 -0.052 0.000 0.854 156 G HN 0.468 nan 8.290 nan 0.000 0.560 157 L N 1.998 123.202 121.223 -0.033 0.000 2.287 157 L HA 0.392 4.730 4.340 -0.004 0.000 0.287 157 L C 0.488 177.343 176.870 -0.024 0.000 1.022 157 L CA -0.714 54.111 54.840 -0.026 0.000 0.814 157 L CB 1.160 43.207 42.059 -0.021 0.000 1.217 157 L HN 0.332 nan 8.230 nan 0.000 0.420 158 K N 4.311 124.697 120.400 -0.022 0.000 2.416 158 K HA 0.362 4.680 4.320 -0.004 0.000 0.283 158 K C -0.665 175.925 176.600 -0.017 0.000 1.037 158 K CA -0.008 56.267 56.287 -0.020 0.000 0.995 158 K CB 0.685 33.174 32.500 -0.018 0.000 0.938 158 K HN 0.579 nan 8.250 nan 0.000 0.475 159 V N 1.583 121.488 119.914 -0.016 0.000 3.126 159 V HA 0.384 4.501 4.120 -0.004 0.000 0.314 159 V C -2.230 173.857 176.094 -0.012 0.000 1.138 159 V CA -1.952 60.341 62.300 -0.013 0.000 1.034 159 V CB 1.500 33.315 31.823 -0.012 0.000 1.075 159 V HN 0.464 nan 8.190 nan 0.000 0.442 160 P HA -0.073 nan 4.420 nan 0.000 0.218 160 P C 1.304 178.598 177.300 -0.009 0.000 1.148 160 P CA 1.292 64.387 63.100 -0.009 0.000 0.822 160 P CB 0.128 31.824 31.700 -0.007 0.000 0.784 161 Q N -1.215 118.579 119.800 -0.009 0.000 2.444 161 Q HA 0.225 4.562 4.340 -0.004 0.000 0.206 161 Q C 1.031 177.024 176.000 -0.012 0.000 0.948 161 Q CA 0.696 56.494 55.803 -0.009 0.000 0.946 161 Q CB 0.204 28.938 28.738 -0.007 0.000 1.027 161 Q HN 0.257 nan 8.270 nan 0.000 0.513 162 G N 0.670 109.462 108.800 -0.014 0.000 2.181 162 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.098 162 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.098 162 G C -1.324 173.562 174.900 -0.022 0.000 1.237 162 G CA -0.930 44.159 45.100 -0.019 0.000 1.238 162 G HN 0.115 nan 8.290 nan 0.000 0.468 163 I N 1.511 122.064 120.570 -0.028 0.000 2.418 163 I HA 0.408 4.576 4.170 -0.004 0.000 0.287 163 I C 0.089 176.187 176.117 -0.030 0.000 1.008 163 I CA -0.681 60.600 61.300 -0.031 0.000 1.104 163 I CB 2.067 40.043 38.000 -0.041 0.000 1.264 163 I HN 0.293 nan 8.210 nan 0.000 0.438 164 K N 7.278 127.662 120.400 -0.027 0.000 2.258 164 K HA 0.463 4.780 4.320 -0.004 0.000 0.284 164 K C -1.135 175.448 176.600 -0.029 0.000 1.051 164 K CA -0.349 55.924 56.287 -0.023 0.000 0.923 164 K CB 0.797 33.286 32.500 -0.018 0.000 1.046 164 K HN 0.603 nan 8.250 nan 0.000 0.474 165 L N 5.103 126.309 121.223 -0.028 0.000 2.324 165 L HA 0.258 4.595 4.340 -0.004 0.000 0.274 165 L C -0.325 176.535 176.870 -0.017 0.000 1.012 165 L CA -0.370 54.450 54.840 -0.034 0.000 0.859 165 L CB 1.309 43.340 42.059 -0.045 0.000 1.224 165 L HN 0.559 nan 8.230 nan 0.000 0.429 166 E N 4.120 124.311 120.200 -0.016 0.000 1.924 166 E HA 0.067 4.414 4.350 -0.004 0.000 0.261 166 E C 0.379 176.980 176.600 0.001 0.000 1.088 166 E CA -0.490 55.907 56.400 -0.005 0.000 0.909 166 E CB 1.053 30.749 29.700 -0.007 0.000 1.112 166 E HN 0.476 nan 8.360 nan 0.000 0.425 167 L N 1.360 122.594 121.223 0.018 0.000 2.217 167 L HA 0.021 4.358 4.340 -0.004 0.000 0.211 167 L C 1.741 178.634 176.870 0.039 0.000 1.107 167 L CA 1.467 56.333 54.840 0.043 0.000 0.783 167 L CB -1.112 41.007 42.059 0.100 0.000 0.919 167 L HN 0.840 nan 8.230 nan 0.000 0.442 168 G N -0.090 108.724 108.800 0.024 0.000 2.203 168 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.263 168 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.263 168 G C 0.147 175.055 174.900 0.013 0.000 1.012 168 G CA 0.550 45.659 45.100 0.014 0.000 0.749 168 G HN 0.319 nan 8.290 nan 0.000 0.512 169 L N 0.190 121.427 121.223 0.023 0.000 2.410 169 L HA 0.451 4.788 4.340 -0.004 0.000 0.270 169 L C 0.290 177.162 176.870 0.004 0.000 0.983 169 L CA -1.330 53.516 54.840 0.010 0.000 0.822 169 L CB 1.799 43.874 42.059 0.026 0.000 1.285 169 L HN 0.300 nan 8.230 nan 0.000 0.409 170 N N -0.669 118.021 118.700 -0.016 0.000 2.327 170 N HA 0.099 4.836 4.740 -0.004 0.000 0.257 170 N C 1.006 176.499 175.510 -0.028 0.000 1.281 170 N CA 0.005 53.044 53.050 -0.019 0.000 0.942 170 N CB 0.139 38.610 38.487 -0.026 0.000 1.199 170 N HN 0.675 nan 8.380 nan 0.000 0.532 171 T N -4.011 110.527 114.554 -0.027 0.000 2.881 171 T HA -0.200 4.148 4.350 -0.004 0.000 0.270 171 T C 1.360 176.027 174.700 -0.056 0.000 1.068 171 T CA 1.518 63.597 62.100 -0.035 0.000 1.131 171 T CB -0.365 68.487 68.868 -0.027 0.000 0.871 171 T HN 0.663 nan 8.240 nan 0.000 0.479 172 E N 1.576 121.740 120.200 -0.058 0.000 2.072 172 E HA -0.087 4.260 4.350 -0.004 0.000 0.190 172 E C 2.193 178.734 176.600 -0.098 0.000 0.982 172 E CA 1.241 57.598 56.400 -0.071 0.000 0.803 172 E CB -0.303 29.357 29.700 -0.066 0.000 0.755 172 E HN 0.704 nan 8.360 nan 0.000 0.453 173 E N -0.026 120.115 120.200 -0.098 0.000 2.106 173 E HA -0.147 4.200 4.350 -0.004 0.000 0.192 173 E C 1.924 178.427 176.600 -0.162 0.000 0.984 173 E CA 0.969 57.295 56.400 -0.123 0.000 0.806 173 E CB -0.057 29.586 29.700 -0.095 0.000 0.750 173 E HN 0.318 nan 8.360 nan 0.000 0.458 174 I N 1.277 121.755 120.570 -0.154 0.000 2.142 174 I HA -0.253 3.914 4.170 -0.004 0.000 0.240 174 I C 2.529 178.502 176.117 -0.239 0.000 1.078 174 I CA 1.315 62.469 61.300 -0.245 0.000 1.343 174 I CB -1.621 36.273 38.000 -0.177 0.000 1.046 174 I HN 0.034 nan 8.210 nan 0.000 0.405 175 A N 1.094 123.824 122.820 -0.149 0.000 1.917 175 A HA -0.195 4.122 4.320 -0.004 0.000 0.219 175 A C 2.408 179.926 177.584 -0.111 0.000 1.182 175 A CA 1.575 53.548 52.037 -0.108 0.000 0.633 175 A CB -1.018 17.941 19.000 -0.069 0.000 0.819 175 A HN 0.454 nan 8.150 nan 0.000 0.448 176 L N -1.451 119.684 121.223 -0.146 0.000 2.191 176 L HA -0.179 4.158 4.340 -0.004 0.000 0.212 176 L C 2.730 179.381 176.870 -0.365 0.000 1.103 176 L CA 1.268 56.002 54.840 -0.176 0.000 0.769 176 L CB -0.426 41.518 42.059 -0.192 0.000 0.908 176 L HN 0.446 nan 8.230 nan 0.000 0.438 177 M N -1.027 118.332 119.600 -0.402 0.000 2.388 177 M HA -0.085 4.392 4.480 -0.004 0.000 0.265 177 M C 1.892 177.964 176.300 -0.382 0.000 1.088 177 M CA 1.293 56.261 55.300 -0.554 0.000 1.134 177 M CB 0.096 32.416 32.600 -0.467 0.000 1.384 177 M HN 0.234 nan 8.290 nan 0.000 0.447 178 L N -1.040 120.077 121.223 -0.177 0.000 2.477 178 L HA 0.250 4.588 4.340 -0.004 0.000 0.220 178 L C 1.149 178.143 176.870 0.207 0.000 1.106 178 L CA 0.275 55.128 54.840 0.022 0.000 0.851 178 L CB -0.243 41.781 42.059 -0.058 0.000 0.994 178 L HN 0.539 nan 8.230 nan 0.000 0.462 179 G N 1.509 110.464 108.800 0.257 0.000 2.171 179 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.238 179 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.238 179 G C 0.234 175.203 174.900 0.115 0.000 1.039 179 G CA 0.386 45.658 45.100 0.287 0.000 0.759 179 G HN 0.403 nan 8.290 nan 0.000 0.501 180 T N -2.913 111.678 114.554 0.063 0.000 2.724 180 T HA 0.836 5.184 4.350 -0.004 0.000 0.274 180 T C 0.443 175.147 174.700 0.007 0.000 0.984 180 T CA 0.230 62.346 62.100 0.026 0.000 1.024 180 T CB 1.698 70.573 68.868 0.011 0.000 1.320 180 T HN 1.251 nan 8.240 nan 0.000 0.555 181 T N -1.806 112.745 114.554 -0.004 0.000 2.927 181 T HA 0.392 4.739 4.350 -0.004 0.000 0.281 181 T C 1.146 175.829 174.700 -0.027 0.000 0.998 181 T CA -0.918 61.173 62.100 -0.015 0.000 1.019 181 T CB 1.476 70.336 68.868 -0.013 0.000 1.061 181 T HN 0.820 nan 8.240 nan 0.000 0.518 182 R N 0.256 120.736 120.500 -0.033 0.000 2.120 182 R HA -0.135 4.203 4.340 -0.004 0.000 0.234 182 R C 1.917 178.197 176.300 -0.034 0.000 1.123 182 R CA 1.405 57.483 56.100 -0.038 0.000 0.975 182 R CB -0.297 29.980 30.300 -0.039 0.000 0.866 182 R HN 0.689 nan 8.270 nan 0.000 0.446 183 Q N -0.150 119.632 119.800 -0.029 0.000 2.020 183 Q HA -0.124 4.214 4.340 -0.004 0.000 0.202 183 Q C 2.231 178.211 176.000 -0.033 0.000 0.982 183 Q CA 2.457 58.243 55.803 -0.028 0.000 0.838 183 Q CB -0.712 28.012 28.738 -0.024 0.000 0.899 183 Q HN 0.468 nan 8.270 nan 0.000 0.423 184 T N -1.337 113.198 114.554 -0.031 0.000 2.881 184 T HA -0.089 4.258 4.350 -0.004 0.000 0.270 184 T C 1.795 176.465 174.700 -0.051 0.000 1.068 184 T CA 1.141 63.218 62.100 -0.038 0.000 1.131 184 T CB -0.324 68.528 68.868 -0.027 0.000 0.871 184 T HN 0.062 nan 8.240 nan 0.000 0.479 185 V N 1.246 121.134 119.914 -0.044 0.000 2.379 185 V HA -0.082 4.036 4.120 -0.004 0.000 0.245 185 V C 3.003 179.068 176.094 -0.048 0.000 1.044 185 V CA 1.869 64.142 62.300 -0.044 0.000 1.036 185 V CB -0.941 30.857 31.823 -0.041 0.000 0.664 185 V HN 0.645 nan 8.190 nan 0.000 0.453 186 S N -0.132 115.543 115.700 -0.042 0.000 2.359 186 S HA -0.196 4.271 4.470 -0.004 0.000 0.224 186 S C 2.027 176.592 174.600 -0.058 0.000 1.035 186 S CA 2.110 60.286 58.200 -0.039 0.000 1.018 186 S CB -0.267 62.913 63.200 -0.032 0.000 0.876 186 S HN 0.316 nan 8.310 nan 0.000 0.448 187 V N 1.904 121.777 119.914 -0.069 0.000 2.332 187 V HA -0.140 3.978 4.120 -0.004 0.000 0.248 187 V C 2.495 178.495 176.094 -0.157 0.000 1.055 187 V CA 1.571 63.816 62.300 -0.091 0.000 1.038 187 V CB -0.711 31.066 31.823 -0.077 0.000 0.651 187 V HN 0.392 nan 8.190 nan 0.000 0.450 188 L N -1.104 120.002 121.223 -0.195 0.000 2.056 188 L HA -0.083 4.255 4.340 -0.004 0.000 0.207 188 L C 2.235 178.826 176.870 -0.466 0.000 1.078 188 L CA 1.587 56.198 54.840 -0.382 0.000 0.749 188 L CB -1.262 40.622 42.059 -0.292 0.000 0.901 188 L HN 0.216 nan 8.230 nan 0.000 0.433 189 L N -0.315 120.805 121.223 -0.171 0.000 2.042 189 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 189 L C 2.385 179.237 176.870 -0.029 0.000 1.076 189 L CA 1.473 56.307 54.840 -0.010 0.000 0.749 189 L CB -1.389 40.692 42.059 0.037 0.000 0.893 189 L HN 0.409 nan 8.230 nan 0.000 0.432 190 N N -0.225 118.432 118.700 -0.072 0.000 2.120 190 N HA -0.190 4.547 4.740 -0.004 0.000 0.188 190 N C 1.333 176.796 175.510 -0.077 0.000 1.024 190 N CA 1.479 54.495 53.050 -0.056 0.000 0.852 190 N CB 0.062 38.515 38.487 -0.056 0.000 1.003 190 N HN 0.363 nan 8.380 nan 0.000 0.424 191 D N 0.346 120.642 120.400 -0.174 0.000 2.104 191 D HA -0.138 4.499 4.640 -0.004 0.000 0.194 191 D C 1.814 178.044 176.300 -0.117 0.000 0.994 191 D CA 0.868 54.749 54.000 -0.199 0.000 0.830 191 D CB -0.512 40.073 40.800 -0.358 0.000 0.959 191 D HN 0.217 nan 8.370 nan 0.000 0.452 192 F N 1.376 121.258 119.950 -0.113 0.000 2.134 192 F HA -0.075 4.450 4.527 -0.004 0.000 0.299 192 F C 2.297 178.050 175.800 -0.078 0.000 1.097 192 F CA 0.574 58.495 58.000 -0.132 0.000 1.264 192 F CB -0.735 38.181 39.000 -0.140 0.000 1.001 192 F HN -0.064 nan 8.300 nan 0.000 0.479 193 K N 1.088 121.561 120.400 0.122 0.000 2.032 193 K HA -0.205 4.113 4.320 -0.004 0.000 0.209 193 K C 1.892 178.516 176.600 0.040 0.000 1.048 193 K CA 1.570 57.894 56.287 0.062 0.000 0.927 193 K CB -0.152 32.370 32.500 0.035 0.000 0.712 193 K HN 0.198 nan 8.250 nan 0.000 0.441 194 K N 0.035 120.451 120.400 0.027 0.000 2.280 194 K HA -0.105 4.213 4.320 -0.004 0.000 0.202 194 K C 1.941 178.561 176.600 0.034 0.000 1.047 194 K CA 1.184 57.483 56.287 0.020 0.000 0.942 194 K CB -0.091 32.412 32.500 0.005 0.000 0.739 194 K HN 0.324 nan 8.250 nan 0.000 0.457 195 M N -0.425 119.208 119.600 0.054 0.000 2.595 195 M HA 0.046 4.523 4.480 -0.004 0.000 0.248 195 M C 0.944 177.271 176.300 0.045 0.000 1.119 195 M CA 0.728 56.066 55.300 0.062 0.000 1.079 195 M CB 0.376 33.033 32.600 0.095 0.000 1.472 195 M HN 0.421 nan 8.290 nan 0.000 0.501 196 G N 0.654 109.476 108.800 0.036 0.000 2.157 196 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.248 196 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.248 196 G C 0.659 175.564 174.900 0.008 0.000 0.979 196 G CA 0.176 45.288 45.100 0.021 0.000 0.650 196 G HN 0.487 nan 8.290 nan 0.000 0.529 197 I N -0.502 120.072 120.570 0.007 0.000 2.406 197 I HA 0.199 4.367 4.170 -0.004 0.000 0.249 197 I C 1.175 177.269 176.117 -0.039 0.000 1.122 197 I CA 1.548 62.822 61.300 -0.043 0.000 1.431 197 I CB -0.087 37.840 38.000 -0.121 0.000 1.087 197 I HN 0.394 nan 8.210 nan 0.000 0.424 198 L N -1.656 119.569 121.223 0.002 0.000 2.568 198 L HA 0.598 4.935 4.340 -0.004 0.000 0.257 198 L C -1.058 175.826 176.870 0.023 0.000 1.024 198 L CA -0.817 54.028 54.840 0.007 0.000 0.854 198 L CB 1.541 43.610 42.059 0.017 0.000 1.460 198 L HN 0.033 nan 8.230 nan 0.000 0.409 199 E N -0.434 119.776 120.200 0.016 0.000 2.392 199 E HA 0.603 4.951 4.350 -0.004 0.000 0.269 199 E C -1.297 175.314 176.600 0.018 0.000 0.924 199 E CA -1.144 55.267 56.400 0.018 0.000 0.784 199 E CB 2.109 31.816 29.700 0.011 0.000 1.292 199 E HN 0.605 nan 8.360 nan 0.000 0.447 200 R N 0.803 121.314 120.500 0.018 0.000 2.390 200 R HA 0.249 4.586 4.340 -0.004 0.000 0.291 200 R C 0.457 176.762 176.300 0.009 0.000 1.070 200 R CA -0.287 55.822 56.100 0.016 0.000 1.014 200 R CB 1.445 31.754 30.300 0.015 0.000 1.007 200 R HN 0.387 nan 8.270 nan 0.000 0.466 201 V N 2.199 122.118 119.914 0.008 0.000 2.672 201 V HA -0.079 4.039 4.120 -0.004 0.000 0.242 201 V C 0.363 176.459 176.094 0.003 0.000 1.059 201 V CA 1.376 63.678 62.300 0.004 0.000 1.081 201 V CB -0.283 31.542 31.823 0.002 0.000 0.752 201 V HN 0.897 nan 8.190 nan 0.000 0.472 202 N N -2.016 116.687 118.700 0.005 0.000 3.506 202 N HA 0.094 4.832 4.740 -0.004 0.000 0.331 202 N C 0.616 176.130 175.510 0.005 0.000 1.631 202 N CA -0.441 52.611 53.050 0.003 0.000 0.786 202 N CB 0.317 38.804 38.487 0.001 0.000 2.023 202 N HN -0.131 nan 8.380 nan 0.000 0.621 203 Q N -0.630 119.172 119.800 0.002 0.000 2.291 203 Q HA 0.048 4.386 4.340 -0.004 0.000 0.205 203 Q C 0.685 176.689 176.000 0.006 0.000 0.970 203 Q CA 1.334 57.138 55.803 0.002 0.000 0.876 203 Q CB 0.082 28.818 28.738 -0.004 0.000 0.935 203 Q HN 0.573 nan 8.270 nan 0.000 0.455 204 R N -0.484 120.020 120.500 0.008 0.000 2.344 204 R HA 0.098 4.436 4.340 -0.004 0.000 0.209 204 R C 0.550 176.861 176.300 0.019 0.000 0.886 204 R CA 0.721 56.829 56.100 0.013 0.000 1.040 204 R CB 0.991 31.295 30.300 0.008 0.000 1.114 204 R HN 0.128 nan 8.270 nan 0.000 0.547 205 T N -0.892 113.671 114.554 0.014 0.000 2.885 205 T HA 0.570 4.918 4.350 -0.004 0.000 0.285 205 T C -0.848 173.861 174.700 0.015 0.000 1.019 205 T CA -0.718 61.390 62.100 0.013 0.000 1.010 205 T CB 1.459 70.330 68.868 0.004 0.000 1.022 205 T HN -0.222 nan 8.240 nan 0.000 0.466 206 L N 2.487 123.718 121.223 0.013 0.000 2.323 206 L HA 0.624 4.962 4.340 -0.004 0.000 0.265 206 L C -0.560 176.310 176.870 -0.001 0.000 1.012 206 L CA -1.232 53.616 54.840 0.013 0.000 0.820 206 L CB 1.853 43.926 42.059 0.023 0.000 1.334 206 L HN 0.751 nan 8.230 nan 0.000 0.427 207 L N 3.516 124.739 121.223 -0.001 0.000 2.298 207 L HA 0.460 4.798 4.340 -0.004 0.000 0.284 207 L C -1.020 175.840 176.870 -0.016 0.000 1.013 207 L CA -0.553 54.281 54.840 -0.009 0.000 0.824 207 L CB 1.074 43.130 42.059 -0.005 0.000 1.221 207 L HN 0.471 nan 8.230 nan 0.000 0.418 208 L N 6.140 127.345 121.223 -0.029 0.000 2.302 208 L HA 0.252 4.589 4.340 -0.004 0.000 0.285 208 L C 1.183 178.032 176.870 -0.036 0.000 1.090 208 L CA -0.266 54.548 54.840 -0.044 0.000 0.866 208 L CB 0.648 42.670 42.059 -0.061 0.000 1.244 208 L HN 0.655 nan 8.230 nan 0.000 0.435 209 K N 0.758 121.140 120.400 -0.029 0.000 2.217 209 K HA -0.023 4.295 4.320 -0.004 0.000 0.202 209 K C 0.160 176.746 176.600 -0.024 0.000 1.051 209 K CA 0.758 57.032 56.287 -0.021 0.000 0.952 209 K CB 0.252 32.745 32.500 -0.012 0.000 0.736 209 K HN 0.432 nan 8.250 nan 0.000 0.453 210 D N 0.334 120.713 120.400 -0.036 0.000 2.411 210 D HA 0.033 4.671 4.640 -0.004 0.000 0.239 210 D C 0.054 176.323 176.300 -0.052 0.000 1.307 210 D CA -0.192 53.788 54.000 -0.034 0.000 0.930 210 D CB 0.989 41.776 40.800 -0.022 0.000 1.395 210 D HN -0.124 nan 8.370 nan 0.000 0.536 211 L N 3.125 124.318 121.223 -0.050 0.000 2.141 211 L HA -0.050 4.288 4.340 -0.004 0.000 0.209 211 L C 2.012 178.855 176.870 -0.045 0.000 1.094 211 L CA 1.957 56.761 54.840 -0.060 0.000 0.763 211 L CB -0.111 41.916 42.059 -0.053 0.000 0.908 211 L HN 0.280 nan 8.230 nan 0.000 0.437 212 Q N 0.087 119.871 119.800 -0.027 0.000 2.079 212 Q HA -0.225 4.112 4.340 -0.004 0.000 0.200 212 Q C 2.310 178.310 176.000 0.000 0.000 0.974 212 Q CA 1.819 57.614 55.803 -0.012 0.000 0.840 212 Q CB -0.236 28.498 28.738 -0.006 0.000 0.898 212 Q HN 0.502 nan 8.270 nan 0.000 0.430 213 K N -0.681 119.719 120.400 -0.000 0.000 2.147 213 K HA -0.148 4.170 4.320 -0.004 0.000 0.205 213 K C 1.767 178.386 176.600 0.032 0.000 1.049 213 K CA 1.051 57.353 56.287 0.025 0.000 0.936 213 K CB -0.102 32.410 32.500 0.020 0.000 0.722 213 K HN 0.247 nan 8.250 nan 0.000 0.446 214 L N 1.405 122.601 121.223 -0.045 0.000 2.068 214 L HA -0.080 4.257 4.340 -0.004 0.000 0.204 214 L C 1.766 178.635 176.870 -0.002 0.000 1.076 214 L CA 1.668 56.444 54.840 -0.106 0.000 0.753 214 L CB -0.246 41.667 42.059 -0.243 0.000 0.910 214 L HN -0.011 nan 8.230 nan 0.000 0.439 215 K N -0.269 120.126 120.400 -0.008 0.000 2.044 215 K HA -0.234 4.084 4.320 -0.004 0.000 0.210 215 K C 1.936 178.562 176.600 0.042 0.000 1.049 215 K CA 2.113 58.409 56.287 0.014 0.000 0.927 215 K CB -0.224 32.275 32.500 -0.002 0.000 0.713 215 K HN 0.446 nan 8.250 nan 0.000 0.443 216 E N -0.334 119.895 120.200 0.049 0.000 2.268 216 E HA -0.156 4.191 4.350 -0.004 0.000 0.195 216 E C 1.652 178.297 176.600 0.075 0.000 0.995 216 E CA 0.659 57.089 56.400 0.050 0.000 0.836 216 E CB -0.051 29.677 29.700 0.046 0.000 0.763 216 E HN 0.253 nan 8.360 nan 0.000 0.491 217 F N 1.101 121.046 119.950 -0.009 0.000 2.149 217 F HA -0.117 4.409 4.527 -0.003 0.000 0.294 217 F C 2.254 178.075 175.800 0.035 0.000 1.095 217 F CA 1.329 59.343 58.000 0.023 0.000 1.276 217 F CB 0.009 39.025 39.000 0.026 0.000 1.023 217 F HN -0.087 nan 8.300 nan 0.000 0.480 218 S N -0.389 115.446 115.700 0.225 0.000 2.720 218 S HA 0.185 4.653 4.470 -0.004 0.000 0.222 218 S C 0.316 174.938 174.600 0.037 0.000 0.958 218 S CA 0.156 58.448 58.200 0.153 0.000 0.943 218 S CB -1.132 62.163 63.200 0.158 0.000 0.779 218 S HN 0.484 nan 8.310 nan 0.000 0.526 219 S N 0.000 115.691 115.700 -0.015 0.000 2.498 219 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 219 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 219 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517