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 3bf1_1_C DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.287 176.300 -0.022 0.000 1.140 -2 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 -2 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 -1 D N 4.017 124.390 120.400 -0.044 0.000 2.441 -1 D HA 0.347 4.985 4.640 -0.004 0.000 0.287 -1 D C -2.452 173.776 176.300 -0.119 0.000 1.198 -1 D CA -0.809 53.156 54.000 -0.058 0.000 0.894 -1 D CB 1.085 41.851 40.800 -0.056 0.000 1.070 -1 D HN 0.281 nan 8.370 nan 0.000 0.499 0 P HA 0.042 nan 4.420 nan 0.000 0.269 0 P C -0.031 176.940 177.300 -0.548 0.000 1.209 0 P CA -0.307 62.584 63.100 -0.348 0.000 0.776 0 P CB 1.268 32.718 31.700 -0.416 0.000 0.876 1 M N 3.327 122.644 119.600 -0.471 0.000 2.146 1 M HA 0.248 4.726 4.480 -0.004 0.000 0.357 1 M C -1.176 174.787 176.300 -0.562 0.000 1.261 1 M CA -0.309 54.761 55.300 -0.383 0.000 1.106 1 M CB 0.135 32.631 32.600 -0.173 0.000 1.612 1 M HN 0.252 nan 8.290 nan 0.000 0.470 2 Y N 4.403 124.589 120.300 -0.189 0.000 2.352 2 Y HA 0.474 5.023 4.550 -0.002 0.000 0.339 2 Y C -0.625 175.224 175.900 -0.086 0.000 0.992 2 Y CA -0.958 56.954 58.100 -0.313 0.000 1.100 2 Y CB 1.386 39.459 38.460 -0.646 0.000 1.192 2 Y HN 0.562 nan 8.280 nan 0.000 0.458 3 L N 4.996 126.280 121.223 0.102 0.000 2.276 3 L HA 0.577 4.915 4.340 -0.004 0.000 0.286 3 L C -1.363 175.661 176.870 0.258 0.000 1.061 3 L CA -0.263 54.680 54.840 0.171 0.000 0.807 3 L CB 0.280 42.392 42.059 0.089 0.000 1.177 3 L HN 0.537 nan 8.230 nan 0.000 0.429 4 L N 5.991 127.378 121.223 0.273 0.000 2.322 4 L HA 0.691 5.029 4.340 -0.004 0.000 0.281 4 L C -0.835 176.088 176.870 0.089 0.000 1.014 4 L CA -0.820 54.153 54.840 0.222 0.000 0.815 4 L CB 1.859 44.074 42.059 0.260 0.000 1.247 4 L HN 0.292 nan 8.230 nan 0.000 0.421 5 V N 0.936 120.833 119.914 -0.028 0.000 2.487 5 V HA 0.353 4.471 4.120 -0.004 0.000 0.298 5 V C -1.013 174.955 176.094 -0.211 0.000 1.028 5 V CA -0.471 61.689 62.300 -0.233 0.000 0.860 5 V CB 2.011 33.670 31.823 -0.273 0.000 0.991 5 V HN 0.693 nan 8.190 nan 0.000 0.427 6 D N 3.738 123.980 120.400 -0.262 0.000 2.461 6 D HA 0.392 5.030 4.640 -0.004 0.000 0.240 6 D C -0.657 175.531 176.300 -0.187 0.000 1.094 6 D CA -0.242 53.653 54.000 -0.174 0.000 0.868 6 D CB 1.700 42.424 40.800 -0.128 0.000 1.062 6 D HN 0.267 nan 8.370 nan 0.000 0.530 7 V N 4.197 124.036 119.914 -0.126 0.000 2.339 7 V HA 0.624 4.742 4.120 -0.004 0.000 0.261 7 V C 1.260 177.328 176.094 -0.044 0.000 1.058 7 V CA -0.364 61.889 62.300 -0.078 0.000 0.897 7 V CB 0.715 32.531 31.823 -0.012 0.000 1.052 7 V HN 0.584 nan 8.190 nan 0.000 0.480 8 G N 2.989 111.765 108.800 -0.040 0.000 2.552 8 G HA2 0.242 4.200 3.960 -0.004 0.000 0.318 8 G HA3 0.242 4.200 3.960 -0.004 0.000 0.318 8 G C 0.665 175.540 174.900 -0.043 0.000 1.240 8 G CA -0.565 44.513 45.100 -0.037 0.000 1.002 8 G HN 0.502 nan 8.290 nan 0.000 0.493 9 N N -0.751 117.914 118.700 -0.058 0.000 2.244 9 N HA -0.128 4.610 4.740 -0.004 0.000 0.183 9 N C 2.215 177.663 175.510 -0.102 0.000 1.016 9 N CA 1.992 55.001 53.050 -0.068 0.000 0.866 9 N CB 0.110 38.561 38.487 -0.061 0.000 0.980 9 N HN 0.625 nan 8.380 nan 0.000 0.430 10 T N -3.048 111.404 114.554 -0.171 0.000 3.038 10 T HA 0.139 4.487 4.350 -0.004 0.000 0.244 10 T C 0.576 175.061 174.700 -0.358 0.000 1.016 10 T CA 0.143 62.052 62.100 -0.320 0.000 1.098 10 T CB 0.157 68.730 68.868 -0.491 0.000 0.954 10 T HN 0.141 nan 8.240 nan 0.000 0.469 11 H N 0.403 119.458 119.070 -0.025 0.000 2.690 11 H HA 0.722 5.276 4.556 -0.003 0.000 0.368 11 H C -1.032 174.282 175.328 -0.023 0.000 1.150 11 H CA -0.968 55.073 56.048 -0.012 0.000 1.174 11 H CB 2.088 31.841 29.762 -0.015 0.000 1.684 11 H HN 0.061 nan 8.280 nan 0.000 0.538 12 S N 1.602 117.390 115.700 0.146 0.000 2.451 12 S HA 0.313 4.781 4.470 -0.004 0.000 0.301 12 S C -0.427 174.130 174.600 -0.072 0.000 1.116 12 S CA -0.799 57.379 58.200 -0.037 0.000 1.093 12 S CB 1.369 64.530 63.200 -0.065 0.000 1.017 12 S HN 0.258 nan 8.310 nan 0.000 0.482 13 V N 4.339 124.124 119.914 -0.215 0.000 2.407 13 V HA 0.446 4.564 4.120 -0.004 0.000 0.278 13 V C -0.942 174.960 176.094 -0.320 0.000 1.037 13 V CA -0.356 61.868 62.300 -0.127 0.000 0.900 13 V CB 0.251 32.025 31.823 -0.083 0.000 0.983 13 V HN 0.753 nan 8.190 nan 0.000 0.459 14 F N 3.065 123.094 119.950 0.133 0.000 2.444 14 F HA 0.649 5.175 4.527 -0.002 0.000 0.342 14 F C 0.427 176.409 175.800 0.304 0.000 1.121 14 F CA -0.176 57.938 58.000 0.189 0.000 0.997 14 F CB 2.058 41.158 39.000 0.168 0.000 1.130 14 F HN 0.430 nan 8.300 nan 0.000 0.454 15 S N 4.571 120.506 115.700 0.393 0.000 2.541 15 S HA 0.805 5.273 4.470 -0.004 0.000 0.280 15 S C -0.900 173.928 174.600 0.380 0.000 1.112 15 S CA -0.651 57.758 58.200 0.348 0.000 0.925 15 S CB 0.850 64.168 63.200 0.198 0.000 1.067 15 S HN 0.556 nan 8.310 nan 0.000 0.479 16 I N 1.358 122.152 120.570 0.373 0.000 2.493 16 I HA 0.831 4.999 4.170 -0.004 0.000 0.298 16 I C -0.268 175.928 176.117 0.131 0.000 0.998 16 I CA -0.464 60.996 61.300 0.266 0.000 1.137 16 I CB 2.120 40.282 38.000 0.270 0.000 1.310 16 I HN 0.515 nan 8.210 nan 0.000 0.445 17 T N 2.306 116.881 114.554 0.034 0.000 2.883 17 T HA 0.405 4.752 4.350 -0.004 0.000 0.301 17 T C -0.087 174.529 174.700 -0.140 0.000 1.158 17 T CA -0.311 61.672 62.100 -0.195 0.000 1.007 17 T CB 2.093 70.624 68.868 -0.560 0.000 1.186 17 T HN 0.881 nan 8.240 nan 0.000 0.499 18 E N 0.379 120.461 120.200 -0.196 0.000 2.572 18 E HA 0.132 4.480 4.350 -0.004 0.000 0.220 18 E C -0.070 176.458 176.600 -0.120 0.000 0.945 18 E CA 0.170 56.486 56.400 -0.140 0.000 1.070 18 E CB 0.688 30.314 29.700 -0.123 0.000 1.090 18 E HN 0.718 nan 8.360 nan 0.000 0.506 19 D N -1.716 118.548 120.400 -0.227 0.000 2.453 19 D HA 0.094 4.732 4.640 -0.004 0.000 0.256 19 D C 1.244 177.314 176.300 -0.383 0.000 1.152 19 D CA 0.504 54.379 54.000 -0.207 0.000 0.818 19 D CB 0.210 40.901 40.800 -0.183 0.000 1.259 19 D HN 0.066 nan 8.370 nan 0.000 0.531 20 G N 0.764 109.066 108.800 -0.829 0.000 2.153 20 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.252 20 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.252 20 G C 0.864 175.312 174.900 -0.754 0.000 0.994 20 G CA 0.975 45.212 45.100 -1.438 0.000 0.698 20 G HN 0.481 nan 8.290 nan 0.000 0.521 21 K N -1.367 118.643 120.400 -0.650 0.000 2.493 21 K HA 0.195 4.512 4.320 -0.004 0.000 0.201 21 K C 0.655 177.084 176.600 -0.284 0.000 1.355 21 K CA 0.972 57.094 56.287 -0.276 0.000 0.953 21 K CB 0.705 33.110 32.500 -0.159 0.000 1.316 21 K HN 0.267 nan 8.250 nan 0.000 0.522 22 T N 1.031 115.279 114.554 -0.512 0.000 2.823 22 T HA 0.565 4.913 4.350 -0.004 0.000 0.279 22 T C -0.946 173.378 174.700 -0.628 0.000 0.998 22 T CA -0.405 61.491 62.100 -0.340 0.000 0.994 22 T CB 0.953 69.695 68.868 -0.210 0.000 0.960 22 T HN -0.130 nan 8.240 nan 0.000 0.448 23 F N 1.227 121.112 119.950 -0.108 0.000 2.556 23 F HA 0.520 5.045 4.527 -0.003 0.000 0.314 23 F C 0.503 176.210 175.800 -0.154 0.000 1.106 23 F CA -1.144 56.789 58.000 -0.113 0.000 0.911 23 F CB 1.912 40.850 39.000 -0.104 0.000 1.190 23 F HN 0.197 nan 8.300 nan 0.000 0.448 24 R N 2.883 123.368 120.500 -0.025 0.000 2.294 24 R HA 0.664 5.002 4.340 -0.004 0.000 0.319 24 R C -0.602 175.409 176.300 -0.482 0.000 0.984 24 R CA -0.912 55.009 56.100 -0.299 0.000 0.861 24 R CB 1.800 31.923 30.300 -0.295 0.000 1.104 24 R HN 0.737 nan 8.270 nan 0.000 0.451 25 R N 2.041 122.127 120.500 -0.690 0.000 2.744 25 R HA 0.520 4.857 4.340 -0.004 0.000 0.279 25 R C -1.178 174.734 176.300 -0.647 0.000 0.977 25 R CA -0.874 54.951 56.100 -0.458 0.000 0.906 25 R CB 1.960 32.162 30.300 -0.163 0.000 1.197 25 R HN 0.435 nan 8.270 nan 0.000 0.463 26 W N 1.250 122.599 121.300 0.081 0.000 2.962 26 W HA 0.517 5.175 4.660 -0.005 0.000 0.341 26 W C -0.466 176.112 176.519 0.098 0.000 1.155 26 W CA -0.970 56.414 57.345 0.065 0.000 1.165 26 W CB 2.487 31.982 29.460 0.057 0.000 1.435 26 W HN 0.512 nan 8.180 nan 0.000 0.546 27 R N 1.818 122.478 120.500 0.266 0.000 2.575 27 R HA 0.715 5.053 4.340 -0.004 0.000 0.293 27 R C -1.492 174.872 176.300 0.106 0.000 0.983 27 R CA -0.391 55.792 56.100 0.139 0.000 0.887 27 R CB 1.517 31.795 30.300 -0.036 0.000 1.184 27 R HN 0.552 nan 8.270 nan 0.000 0.445 28 L N 2.068 123.391 121.223 0.167 0.000 2.333 28 L HA 0.496 4.834 4.340 -0.004 0.000 0.263 28 L C -0.028 176.938 176.870 0.161 0.000 1.014 28 L CA -1.149 53.753 54.840 0.104 0.000 0.820 28 L CB 2.318 44.458 42.059 0.134 0.000 1.352 28 L HN 0.762 nan 8.230 nan 0.000 0.421 29 S N -1.052 114.734 115.700 0.143 0.000 2.576 29 S HA 0.121 4.589 4.470 -0.004 0.000 0.276 29 S C 0.807 175.508 174.600 0.168 0.000 1.339 29 S CA -0.385 57.960 58.200 0.241 0.000 1.039 29 S CB 1.288 64.582 63.200 0.156 0.000 0.902 29 S HN 0.659 nan 8.310 nan 0.000 0.516 30 T N 2.161 116.790 114.554 0.125 0.000 2.674 30 T HA 0.221 4.569 4.350 -0.004 0.000 0.265 30 T C 1.113 175.865 174.700 0.087 0.000 1.039 30 T CA 1.225 63.382 62.100 0.094 0.000 1.150 30 T CB -1.343 67.545 68.868 0.034 0.000 0.864 30 T HN 1.758 nan 8.240 nan 0.000 0.427 31 G N 1.127 109.963 108.800 0.061 0.000 3.413 31 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.556 31 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.556 31 G C 0.791 175.704 174.900 0.021 0.000 0.870 31 G CA -0.157 44.987 45.100 0.073 0.000 0.729 31 G HN 0.548 nan 8.290 nan 0.000 0.428 32 V N 1.148 121.018 119.914 -0.074 0.000 2.282 32 V HA -0.146 3.972 4.120 -0.004 0.000 0.249 32 V C 2.194 178.080 176.094 -0.346 0.000 1.057 32 V CA 2.438 64.545 62.300 -0.323 0.000 1.032 32 V CB -0.856 30.548 31.823 -0.697 0.000 0.645 32 V HN 0.716 nan 8.190 nan 0.000 0.447 33 F N 0.269 120.249 119.950 0.051 0.000 2.660 33 F HA 0.350 4.876 4.527 -0.002 0.000 0.302 33 F C 1.326 177.160 175.800 0.056 0.000 1.103 33 F CA -0.542 57.487 58.000 0.049 0.000 1.340 33 F CB -0.463 38.562 39.000 0.042 0.000 1.048 33 F HN 0.156 nan 8.300 nan 0.000 0.551 34 Q N 1.098 121.008 119.800 0.183 0.000 2.432 34 Q HA 0.161 4.499 4.340 -0.004 0.000 0.264 34 Q C 0.758 176.835 176.000 0.129 0.000 1.035 34 Q CA 0.452 56.343 55.803 0.147 0.000 0.908 34 Q CB 0.931 29.749 28.738 0.132 0.000 1.280 34 Q HN 0.320 nan 8.270 nan 0.000 0.455 35 T N -2.642 111.977 114.554 0.109 0.000 2.948 35 T HA 0.142 4.490 4.350 -0.004 0.000 0.285 35 T C 1.144 175.931 174.700 0.145 0.000 1.019 35 T CA -0.749 61.424 62.100 0.122 0.000 1.013 35 T CB 1.216 70.148 68.868 0.108 0.000 1.117 35 T HN 0.694 nan 8.240 nan 0.000 0.533 36 E N 0.932 121.262 120.200 0.217 0.000 2.077 36 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 36 E C 0.903 177.763 176.600 0.432 0.000 0.989 36 E CA 1.573 58.196 56.400 0.372 0.000 0.800 36 E CB -0.612 29.342 29.700 0.424 0.000 0.746 36 E HN 0.714 nan 8.360 nan 0.000 0.452 37 D N 1.272 121.865 120.400 0.322 0.000 2.144 37 D HA -0.151 4.487 4.640 -0.004 0.000 0.200 37 D C 1.924 178.303 176.300 0.130 0.000 0.978 37 D CA 1.225 55.398 54.000 0.288 0.000 0.833 37 D CB -0.216 40.697 40.800 0.189 0.000 0.961 37 D HN 0.450 nan 8.370 nan 0.000 0.470 38 E N 0.094 120.309 120.200 0.024 0.000 2.072 38 E HA -0.156 4.192 4.350 -0.004 0.000 0.191 38 E C 2.085 178.464 176.600 -0.369 0.000 0.985 38 E CA 0.357 56.644 56.400 -0.189 0.000 0.801 38 E CB -0.016 29.603 29.700 -0.135 0.000 0.750 38 E HN 0.020 nan 8.360 nan 0.000 0.452 39 L N 0.360 121.486 121.223 -0.162 0.000 2.017 39 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 39 L C 2.095 178.817 176.870 -0.247 0.000 1.073 39 L CA 1.794 56.489 54.840 -0.242 0.000 0.745 39 L CB -0.868 41.008 42.059 -0.304 0.000 0.894 39 L HN 0.266 nan 8.230 nan 0.000 0.432 40 F N -0.650 119.212 119.950 -0.148 0.000 2.126 40 F HA -0.238 4.286 4.527 -0.004 0.000 0.299 40 F C 2.774 178.463 175.800 -0.185 0.000 1.096 40 F CA 1.829 59.738 58.000 -0.151 0.000 1.255 40 F CB -0.639 37.957 39.000 -0.674 0.000 0.997 40 F HN 0.199 nan 8.300 nan 0.000 0.479 41 S N -0.703 114.909 115.700 -0.148 0.000 2.370 41 S HA -0.266 4.202 4.470 -0.004 0.000 0.226 41 S C 1.950 176.428 174.600 -0.204 0.000 1.033 41 S CA 1.859 59.935 58.200 -0.207 0.000 1.011 41 S CB -0.714 62.402 63.200 -0.140 0.000 0.852 41 S HN 0.697 nan 8.310 nan 0.000 0.457 42 H N -0.003 118.949 119.070 -0.198 0.000 2.389 42 H HA 0.072 4.625 4.556 -0.004 0.000 0.299 42 H C 1.984 177.119 175.328 -0.323 0.000 1.081 42 H CA 1.454 57.370 56.048 -0.221 0.000 1.345 42 H CB -0.010 29.628 29.762 -0.207 0.000 1.393 42 H HN 0.308 nan 8.280 nan 0.000 0.520 43 L N -0.677 120.357 121.223 -0.315 0.000 2.270 43 L HA -0.088 4.249 4.340 -0.004 0.000 0.210 43 L C 2.392 178.976 176.870 -0.476 0.000 1.104 43 L CA 0.542 55.107 54.840 -0.459 0.000 0.804 43 L CB -0.254 41.515 42.059 -0.482 0.000 0.937 43 L HN 0.341 nan 8.230 nan 0.000 0.450 44 H N 1.592 120.289 119.070 -0.620 0.000 2.252 44 H HA -0.162 4.391 4.556 -0.004 0.000 0.292 44 H C -0.693 174.408 175.328 -0.379 0.000 1.082 44 H CA 2.494 58.171 56.048 -0.619 0.000 1.229 44 H CB -0.880 28.454 29.762 -0.714 0.000 1.353 44 H HN 0.099 nan 8.280 nan 0.000 0.488 45 P HA -0.052 nan 4.420 nan 0.000 0.237 45 P C 1.164 178.299 177.300 -0.275 0.000 1.178 45 P CA 0.946 63.908 63.100 -0.229 0.000 0.766 45 P CB 0.185 31.842 31.700 -0.072 0.000 0.876 46 L N -1.449 119.528 121.223 -0.409 0.000 2.145 46 L HA -0.013 4.325 4.340 -0.004 0.000 0.201 46 L C 2.290 178.694 176.870 -0.777 0.000 1.075 46 L CA 0.811 55.286 54.840 -0.609 0.000 0.773 46 L CB -0.841 40.652 42.059 -0.944 0.000 0.936 46 L HN -0.091 nan 8.230 nan 0.000 0.451 47 L N -0.590 120.161 121.223 -0.787 0.000 2.209 47 L HA 0.181 4.519 4.340 -0.004 0.000 0.207 47 L C 1.579 178.268 176.870 -0.301 0.000 1.094 47 L CA 1.212 55.690 54.840 -0.604 0.000 0.790 47 L CB -0.833 40.935 42.059 -0.484 0.000 0.932 47 L HN 0.378 nan 8.230 nan 0.000 0.447 48 G N -0.218 108.369 108.800 -0.354 0.000 2.583 48 G HA2 -0.401 3.557 3.960 -0.004 0.000 0.292 48 G HA3 -0.401 3.557 3.960 -0.004 0.000 0.292 48 G C 0.779 175.559 174.900 -0.199 0.000 1.203 48 G CA 0.403 45.330 45.100 -0.289 0.000 0.987 48 G HN 0.216 nan 8.290 nan 0.000 0.554 49 D N 1.083 121.419 120.400 -0.107 0.000 2.219 49 D HA 0.099 4.737 4.640 -0.004 0.000 0.205 49 D C 2.745 179.034 176.300 -0.019 0.000 0.970 49 D CA 1.719 55.689 54.000 -0.050 0.000 0.851 49 D CB -0.666 40.118 40.800 -0.026 0.000 0.943 49 D HN 0.787 nan 8.370 nan 0.000 0.488 50 A N 0.834 123.643 122.820 -0.018 0.000 2.076 50 A HA -0.202 4.116 4.320 -0.004 0.000 0.220 50 A C 2.117 179.729 177.584 0.048 0.000 1.160 50 A CA 1.287 53.334 52.037 0.017 0.000 0.653 50 A CB -0.524 18.500 19.000 0.040 0.000 0.801 50 A HN 0.162 nan 8.150 nan 0.000 0.455 51 M N -0.788 118.835 119.600 0.037 0.000 2.202 51 M HA -0.153 4.324 4.480 -0.004 0.000 0.262 51 M C 1.824 178.268 176.300 0.239 0.000 1.063 51 M CA 1.620 57.013 55.300 0.154 0.000 1.097 51 M CB -0.206 32.436 32.600 0.070 0.000 1.382 51 M HN 0.283 nan 8.290 nan 0.000 0.413 52 R N 0.089 120.665 120.500 0.127 0.000 2.148 52 R HA 0.017 4.355 4.340 -0.004 0.000 0.223 52 R C 1.636 178.006 176.300 0.117 0.000 1.088 52 R CA 1.264 57.431 56.100 0.113 0.000 0.985 52 R CB -0.361 29.974 30.300 0.060 0.000 0.880 52 R HN 0.554 nan 8.270 nan 0.000 0.451 53 E N -0.225 120.027 120.200 0.086 0.000 2.474 53 E HA 0.085 4.433 4.350 -0.004 0.000 0.194 53 E C -0.202 176.397 176.600 -0.003 0.000 1.041 53 E CA -0.124 56.293 56.400 0.028 0.000 0.874 53 E CB 0.263 29.960 29.700 -0.005 0.000 0.914 53 E HN 0.237 nan 8.360 nan 0.000 0.498 54 I N 2.269 122.871 120.570 0.053 0.000 2.598 54 I HA -0.068 4.100 4.170 -0.004 0.000 0.284 54 I C 1.277 177.353 176.117 -0.068 0.000 1.140 54 I CA 0.300 61.562 61.300 -0.063 0.000 1.420 54 I CB 0.622 38.517 38.000 -0.175 0.000 1.387 54 I HN -0.125 nan 8.210 nan 0.000 0.553 55 K N 4.501 124.785 120.400 -0.193 0.000 2.367 55 K HA 0.339 4.657 4.320 -0.004 0.000 0.195 55 K C 0.455 177.042 176.600 -0.022 0.000 1.060 55 K CA 0.054 56.261 56.287 -0.134 0.000 1.022 55 K CB 1.214 33.559 32.500 -0.258 0.000 0.894 55 K HN 0.784 nan 8.250 nan 0.000 0.540 56 G N 0.849 109.641 108.800 -0.012 0.000 2.742 56 G HA2 0.593 4.551 3.960 -0.004 0.000 0.296 56 G HA3 0.593 4.551 3.960 -0.004 0.000 0.296 56 G C -1.443 173.595 174.900 0.230 0.000 1.436 56 G CA -0.627 44.607 45.100 0.224 0.000 0.928 56 G HN -0.019 nan 8.290 nan 0.000 0.520 57 I N 1.339 122.120 120.570 0.352 0.000 2.418 57 I HA 0.570 4.738 4.170 -0.004 0.000 0.287 57 I C 0.498 176.764 176.117 0.249 0.000 1.008 57 I CA -0.718 60.730 61.300 0.248 0.000 1.104 57 I CB 2.326 40.351 38.000 0.042 0.000 1.264 57 I HN 0.602 nan 8.210 nan 0.000 0.438 58 G N 5.474 114.434 108.800 0.267 0.000 2.461 58 G HA2 0.695 4.653 3.960 -0.004 0.000 0.323 58 G HA3 0.695 4.653 3.960 -0.004 0.000 0.323 58 G C -1.192 173.652 174.900 -0.094 0.000 1.229 58 G CA -0.431 44.657 45.100 -0.019 0.000 0.941 58 G HN 0.326 nan 8.290 nan 0.000 0.477 59 V N 0.946 120.711 119.914 -0.249 0.000 2.569 59 V HA 0.719 4.836 4.120 -0.004 0.000 0.301 59 V C 0.139 176.166 176.094 -0.112 0.000 1.044 59 V CA -0.992 61.158 62.300 -0.249 0.000 0.874 59 V CB 1.408 32.890 31.823 -0.569 0.000 1.002 59 V HN 1.141 nan 8.190 nan 0.000 0.424 60 A N 3.024 125.801 122.820 -0.073 0.000 2.276 60 A HA 0.866 5.184 4.320 -0.004 0.000 0.316 60 A C -0.066 177.526 177.584 0.014 0.000 1.229 60 A CA -0.400 51.612 52.037 -0.041 0.000 0.851 60 A CB 1.378 20.323 19.000 -0.091 0.000 1.165 60 A HN 0.868 nan 8.150 nan 0.000 0.513 61 S N 1.207 116.949 115.700 0.070 0.000 2.571 61 S HA 0.475 4.943 4.470 -0.004 0.000 0.284 61 S C -0.003 174.595 174.600 -0.004 0.000 1.128 61 S CA 0.009 58.250 58.200 0.069 0.000 0.970 61 S CB 1.436 64.761 63.200 0.207 0.000 1.039 61 S HN 1.685 nan 8.310 nan 0.000 0.485 62 V N 2.469 122.368 119.914 -0.025 0.000 3.121 62 V HA 0.549 4.667 4.120 -0.004 0.000 0.344 62 V C -0.566 175.502 176.094 -0.044 0.000 1.390 62 V CA -0.225 62.047 62.300 -0.046 0.000 1.177 62 V CB 0.513 32.306 31.823 -0.051 0.000 1.163 62 V HN 0.504 nan 8.190 nan 0.000 0.484 63 V N 1.224 121.118 119.914 -0.033 0.000 2.383 63 V HA 0.375 4.493 4.120 -0.004 0.000 0.264 63 V C -1.592 174.476 176.094 -0.043 0.000 1.001 63 V CA -0.998 61.279 62.300 -0.038 0.000 0.828 63 V CB 1.187 32.993 31.823 -0.027 0.000 1.069 63 V HN 0.211 nan 8.190 nan 0.000 0.451 64 P HA -0.182 nan 4.420 nan 0.000 0.217 64 P C 1.899 179.147 177.300 -0.085 0.000 1.148 64 P CA 1.980 65.018 63.100 -0.104 0.000 0.828 64 P CB 0.098 31.733 31.700 -0.109 0.000 0.783 65 T N -3.723 110.793 114.554 -0.064 0.000 2.915 65 T HA -0.150 4.198 4.350 -0.004 0.000 0.269 65 T C 1.766 176.454 174.700 -0.020 0.000 1.071 65 T CA 0.913 62.982 62.100 -0.052 0.000 1.132 65 T CB -0.767 68.058 68.868 -0.071 0.000 0.878 65 T HN 0.040 nan 8.240 nan 0.000 0.479 66 Q N 0.984 120.783 119.800 -0.002 0.000 2.436 66 Q HA 0.083 4.420 4.340 -0.004 0.000 0.209 66 Q C 1.735 177.808 176.000 0.121 0.000 0.965 66 Q CA 0.493 56.329 55.803 0.055 0.000 0.910 66 Q CB -0.358 28.417 28.738 0.062 0.000 0.980 66 Q HN 0.582 nan 8.270 nan 0.000 0.491 67 N N -0.257 118.486 118.700 0.073 0.000 2.188 67 N HA -0.108 4.630 4.740 -0.004 0.000 0.184 67 N C 1.697 177.322 175.510 0.191 0.000 1.018 67 N CA 1.441 54.559 53.050 0.113 0.000 0.858 67 N CB -0.506 37.789 38.487 -0.319 0.000 0.989 67 N HN 0.175 nan 8.380 nan 0.000 0.426 68 T N 0.446 115.059 114.554 0.097 0.000 2.915 68 T HA -0.024 4.324 4.350 -0.004 0.000 0.269 68 T C 1.819 176.629 174.700 0.183 0.000 1.071 68 T CA 0.745 62.920 62.100 0.126 0.000 1.132 68 T CB -0.151 68.757 68.868 0.066 0.000 0.878 68 T HN -0.060 nan 8.240 nan 0.000 0.479 69 V N 2.155 122.179 119.914 0.184 0.000 2.270 69 V HA -0.101 4.017 4.120 -0.004 0.000 0.245 69 V C 2.622 178.892 176.094 0.294 0.000 1.043 69 V CA 1.299 63.724 62.300 0.208 0.000 1.014 69 V CB -0.605 31.317 31.823 0.165 0.000 0.645 69 V HN 0.467 nan 8.190 nan 0.000 0.447 70 I N 0.351 121.118 120.570 0.328 0.000 2.226 70 I HA -0.218 3.950 4.170 -0.004 0.000 0.245 70 I C 2.588 178.959 176.117 0.423 0.000 1.100 70 I CA 1.878 63.407 61.300 0.381 0.000 1.374 70 I CB -1.152 37.058 38.000 0.350 0.000 1.057 70 I HN 0.420 nan 8.210 nan 0.000 0.413 71 E N 1.408 121.872 120.200 0.441 0.000 2.058 71 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 71 E C 2.405 179.175 176.600 0.284 0.000 0.997 71 E CA 1.502 58.132 56.400 0.384 0.000 0.801 71 E CB -0.063 29.868 29.700 0.386 0.000 0.746 71 E HN 0.288 nan 8.360 nan 0.000 0.450 72 R N -0.891 119.767 120.500 0.263 0.000 2.092 72 R HA -0.113 4.225 4.340 -0.004 0.000 0.231 72 R C 2.359 178.807 176.300 0.246 0.000 1.119 72 R CA 1.224 57.444 56.100 0.201 0.000 0.970 72 R CB -0.477 29.927 30.300 0.172 0.000 0.864 72 R HN 0.274 nan 8.270 nan 0.000 0.440 73 F N 1.592 121.677 119.950 0.224 0.000 2.102 73 F HA -0.202 4.322 4.527 -0.004 0.000 0.298 73 F C 2.180 178.213 175.800 0.388 0.000 1.105 73 F CA 1.665 59.867 58.000 0.337 0.000 1.239 73 F CB -0.278 38.915 39.000 0.321 0.000 0.991 73 F HN -0.148 nan 8.300 nan 0.000 0.474 74 S N 0.394 116.267 115.700 0.289 0.000 2.356 74 S HA -0.216 4.252 4.470 -0.004 0.000 0.223 74 S C 1.888 176.557 174.600 0.116 0.000 1.032 74 S CA 1.383 59.708 58.200 0.208 0.000 1.005 74 S CB -0.490 62.834 63.200 0.207 0.000 0.867 74 S HN 0.489 nan 8.310 nan 0.000 0.449 75 Q N 0.963 120.803 119.800 0.068 0.000 2.079 75 Q HA -0.029 4.309 4.340 -0.004 0.000 0.200 75 Q C 2.249 178.109 176.000 -0.233 0.000 0.974 75 Q CA 1.066 56.860 55.803 -0.015 0.000 0.840 75 Q CB -0.293 28.464 28.738 0.033 0.000 0.898 75 Q HN 0.555 nan 8.270 nan 0.000 0.430 76 K N -0.267 119.968 120.400 -0.275 0.000 2.031 76 K HA -0.133 4.184 4.320 -0.004 0.000 0.205 76 K C 1.411 177.479 176.600 -0.887 0.000 1.049 76 K CA 1.159 57.110 56.287 -0.559 0.000 0.939 76 K CB 0.040 32.201 32.500 -0.566 0.000 0.717 76 K HN 0.088 nan 8.250 nan 0.000 0.438 77 Y N -1.651 118.265 120.300 -0.640 0.000 2.481 77 Y HA 0.157 4.704 4.550 -0.004 0.000 0.258 77 Y C 0.771 176.020 175.900 -1.086 0.000 1.103 77 Y CA 0.210 57.755 58.100 -0.925 0.000 1.287 77 Y CB 0.654 38.440 38.460 -1.123 0.000 1.108 77 Y HN -0.000 nan 8.280 nan 0.000 0.529 78 F N -2.677 117.110 119.950 -0.272 0.000 2.817 78 F HA 0.249 4.773 4.527 -0.003 0.000 0.333 78 F C 0.255 176.059 175.800 0.007 0.000 1.085 78 F CA -0.301 57.646 58.000 -0.089 0.000 1.170 78 F CB 0.115 39.082 39.000 -0.055 0.000 1.066 78 F HN -0.008 nan 8.300 nan 0.000 0.564 79 H N 1.002 120.119 119.070 0.077 0.000 2.791 79 H HA -0.145 4.409 4.556 -0.004 0.000 0.302 79 H C -0.042 175.337 175.328 0.084 0.000 1.198 79 H CA 1.148 57.224 56.048 0.045 0.000 1.145 79 H CB -2.060 27.708 29.762 0.011 0.000 1.385 79 H HN 0.445 nan 8.280 nan 0.000 0.409 80 I N -2.294 118.381 120.570 0.175 0.000 2.865 80 I HA 0.577 4.744 4.170 -0.004 0.000 0.302 80 I C 0.396 176.591 176.117 0.130 0.000 1.140 80 I CA -1.041 60.350 61.300 0.152 0.000 1.021 80 I CB 2.517 40.610 38.000 0.155 0.000 1.233 80 I HN 0.054 nan 8.210 nan 0.000 0.427 81 S N 3.138 118.911 115.700 0.121 0.000 2.562 81 S HA 0.657 5.125 4.470 -0.004 0.000 0.275 81 S C -2.538 172.104 174.600 0.070 0.000 1.281 81 S CA -1.089 57.185 58.200 0.124 0.000 1.045 81 S CB 0.615 63.901 63.200 0.143 0.000 0.962 81 S HN 0.577 nan 8.310 nan 0.000 0.503 82 P HA 0.400 nan 4.420 nan 0.000 0.274 82 P C -0.800 176.296 177.300 -0.341 0.000 1.231 82 P CA -0.571 62.380 63.100 -0.248 0.000 0.790 82 P CB 0.305 31.652 31.700 -0.589 0.000 0.951 83 I N 1.506 121.877 120.570 -0.331 0.000 2.331 83 I HA 0.274 4.442 4.170 -0.004 0.000 0.292 83 I C -0.281 175.646 176.117 -0.317 0.000 0.998 83 I CA -0.398 60.767 61.300 -0.224 0.000 1.267 83 I CB 0.569 38.439 38.000 -0.218 0.000 1.386 83 I HN 0.245 nan 8.210 nan 0.000 0.476 84 W N 5.597 126.918 121.300 0.035 0.000 2.349 84 W HA 0.486 5.147 4.660 0.001 0.000 0.309 84 W C -0.330 176.095 176.519 -0.158 0.000 1.083 84 W CA -0.787 56.533 57.345 -0.041 0.000 1.224 84 W CB 1.031 30.469 29.460 -0.038 0.000 1.256 84 W HN 0.101 nan 8.180 nan 0.000 0.461 85 V N 4.477 124.275 119.914 -0.192 0.000 2.585 85 V HA 0.106 4.224 4.120 -0.004 0.000 0.296 85 V C 0.211 175.943 176.094 -0.603 0.000 1.035 85 V CA 0.069 61.854 62.300 -0.858 0.000 1.084 85 V CB 0.556 32.000 31.823 -0.630 0.000 0.953 85 V HN 0.512 nan 8.190 nan 0.000 0.483 86 K N 2.808 122.707 120.400 -0.835 0.000 2.546 86 K HA 0.680 4.998 4.320 -0.004 0.000 0.264 86 K C -0.710 175.669 176.600 -0.368 0.000 0.937 86 K CA -0.522 55.532 56.287 -0.389 0.000 0.833 86 K CB 1.894 34.321 32.500 -0.122 0.000 1.378 86 K HN 0.752 nan 8.250 nan 0.000 0.432 87 A N 3.450 125.969 122.820 -0.501 0.000 2.484 87 A HA 0.303 4.621 4.320 -0.004 0.000 0.268 87 A C -0.641 176.709 177.584 -0.390 0.000 1.114 87 A CA 0.361 51.893 52.037 -0.841 0.000 0.780 87 A CB -0.404 17.693 19.000 -1.506 0.000 1.061 87 A HN 0.686 nan 8.150 nan 0.000 0.505 88 K N 2.311 122.732 120.400 0.036 0.000 2.509 88 K HA 0.431 4.749 4.320 -0.004 0.000 0.266 88 K C -0.778 176.091 176.600 0.448 0.000 0.987 88 K CA -0.893 55.512 56.287 0.197 0.000 0.868 88 K CB 1.200 33.820 32.500 0.199 0.000 1.421 88 K HN 0.574 nan 8.250 nan 0.000 0.444 89 N N -0.604 118.277 118.700 0.301 0.000 2.415 89 N HA 0.403 5.141 4.740 -0.004 0.000 0.248 89 N C 0.168 175.781 175.510 0.172 0.000 1.271 89 N CA 0.995 54.201 53.050 0.260 0.000 0.913 89 N CB 0.949 39.534 38.487 0.164 0.000 1.129 89 N HN 0.866 nan 8.380 nan 0.000 0.444 90 G N -0.567 108.297 108.800 0.106 0.000 2.061 90 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.059 90 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.059 90 G C 0.992 175.899 174.900 0.012 0.000 1.013 90 G CA -0.093 45.038 45.100 0.052 0.000 1.185 90 G HN 0.753 nan 8.290 nan 0.000 0.410 91 C N 0.702 120.006 119.300 0.007 0.000 2.432 91 C HA 0.513 4.971 4.460 -0.004 0.000 0.280 91 C C 1.193 176.132 174.990 -0.084 0.000 1.353 91 C CA 0.730 59.731 59.018 -0.029 0.000 1.766 91 C CB -1.284 26.445 27.740 -0.020 0.000 1.924 91 C HN 0.708 nan 8.230 nan 0.000 0.509 92 V N 2.215 122.044 119.914 -0.142 0.000 2.555 92 V HA 0.371 4.489 4.120 -0.004 0.000 0.302 92 V C -0.403 175.360 176.094 -0.552 0.000 1.038 92 V CA -0.512 61.540 62.300 -0.414 0.000 0.887 92 V CB 1.639 33.029 31.823 -0.722 0.000 0.991 92 V HN 0.327 nan 8.190 nan 0.000 0.434 93 K N 3.450 123.566 120.400 -0.474 0.000 2.156 93 K HA 0.381 4.699 4.320 -0.004 0.000 0.271 93 K C -1.405 174.944 176.600 -0.419 0.000 0.995 93 K CA -0.295 55.796 56.287 -0.327 0.000 0.890 93 K CB 1.603 34.035 32.500 -0.114 0.000 1.073 93 K HN 0.629 nan 8.250 nan 0.000 0.454 94 W N 2.455 123.820 121.300 0.109 0.000 2.296 94 W HA 0.186 4.847 4.660 0.002 0.000 0.333 94 W C 0.471 177.061 176.519 0.118 0.000 0.931 94 W CA -0.684 56.757 57.345 0.161 0.000 1.538 94 W CB 0.202 29.739 29.460 0.128 0.000 1.417 94 W HN 0.510 nan 8.180 nan 0.000 0.380 95 N N 3.238 122.067 118.700 0.216 0.000 3.259 95 N HA 0.151 4.889 4.740 -0.004 0.000 0.308 95 N C -0.854 174.709 175.510 0.089 0.000 1.334 95 N CA -0.038 53.078 53.050 0.111 0.000 1.202 95 N CB -0.094 38.413 38.487 0.032 0.000 1.485 95 N HN 0.164 nan 8.380 nan 0.000 0.549 96 V N -2.408 117.598 119.914 0.154 0.000 3.102 96 V HA 0.478 4.596 4.120 -0.004 0.000 0.312 96 V C 1.277 177.429 176.094 0.095 0.000 1.135 96 V CA -1.028 61.338 62.300 0.111 0.000 1.022 96 V CB 1.805 33.727 31.823 0.164 0.000 1.056 96 V HN -0.022 nan 8.190 nan 0.000 0.436 97 K N 0.456 120.893 120.400 0.062 0.000 2.001 97 K HA -0.097 4.221 4.320 -0.004 0.000 0.214 97 K C 0.603 177.228 176.600 0.042 0.000 1.050 97 K CA 2.196 58.510 56.287 0.044 0.000 0.934 97 K CB -0.091 32.426 32.500 0.029 0.000 0.718 97 K HN 0.747 nan 8.250 nan 0.000 0.443 98 N N -0.569 118.155 118.700 0.039 0.000 2.609 98 N HA 0.158 4.896 4.740 -0.004 0.000 0.268 98 N C -2.505 173.006 175.510 0.001 0.000 1.106 98 N CA -1.525 51.535 53.050 0.016 0.000 0.823 98 N CB 1.652 40.137 38.487 -0.004 0.000 1.263 98 N HN -0.199 nan 8.380 nan 0.000 0.533 99 P HA -0.100 nan 4.420 nan 0.000 0.220 99 P C 1.293 178.451 177.300 -0.237 0.000 1.148 99 P CA 1.028 64.064 63.100 -0.107 0.000 0.803 99 P CB 0.303 31.932 31.700 -0.119 0.000 0.782 100 S N -0.994 114.606 115.700 -0.167 0.000 2.515 100 S HA -0.080 4.388 4.470 -0.004 0.000 0.231 100 S C 1.745 176.257 174.600 -0.148 0.000 0.987 100 S CA 0.760 58.857 58.200 -0.173 0.000 0.936 100 S CB -0.788 62.341 63.200 -0.119 0.000 0.766 100 S HN 0.210 nan 8.310 nan 0.000 0.528 101 E N 0.759 120.892 120.200 -0.111 0.000 2.400 101 E HA 0.131 4.479 4.350 -0.004 0.000 0.195 101 E C 0.645 177.192 176.600 -0.089 0.000 1.012 101 E CA 0.144 56.493 56.400 -0.084 0.000 0.875 101 E CB 0.627 30.299 29.700 -0.047 0.000 0.859 101 E HN 0.516 nan 8.360 nan 0.000 0.498 102 V N 0.844 120.690 119.914 -0.112 0.000 2.655 102 V HA 0.278 4.396 4.120 -0.004 0.000 0.300 102 V C 0.431 176.427 176.094 -0.163 0.000 1.044 102 V CA -0.180 62.053 62.300 -0.112 0.000 1.095 102 V CB 0.913 32.679 31.823 -0.096 0.000 0.952 102 V HN 0.111 nan 8.190 nan 0.000 0.485 103 G N 4.333 113.062 108.800 -0.118 0.000 2.380 103 G HA2 0.416 4.374 3.960 -0.004 0.000 0.242 103 G HA3 0.416 4.374 3.960 -0.004 0.000 0.242 103 G C 0.989 175.798 174.900 -0.152 0.000 1.298 103 G CA 0.034 45.065 45.100 -0.116 0.000 0.878 103 G HN 1.721 nan 8.290 nan 0.000 0.542 104 A N 2.251 124.981 122.820 -0.151 0.000 1.978 104 A HA -0.134 4.183 4.320 -0.004 0.000 0.220 104 A C 2.118 179.615 177.584 -0.145 0.000 1.170 104 A CA 2.156 54.087 52.037 -0.176 0.000 0.636 104 A CB -0.287 18.629 19.000 -0.141 0.000 0.810 104 A HN 0.723 nan 8.150 nan 0.000 0.448 105 D N 0.038 120.376 120.400 -0.103 0.000 2.117 105 D HA -0.202 4.435 4.640 -0.004 0.000 0.198 105 D C 1.871 178.128 176.300 -0.070 0.000 0.982 105 D CA 1.455 55.408 54.000 -0.079 0.000 0.828 105 D CB -0.658 40.104 40.800 -0.063 0.000 0.967 105 D HN 0.554 nan 8.370 nan 0.000 0.464 106 R N 0.615 121.066 120.500 -0.083 0.000 2.075 106 R HA -0.002 4.336 4.340 -0.004 0.000 0.232 106 R C 2.631 178.874 176.300 -0.094 0.000 1.126 106 R CA 0.994 57.046 56.100 -0.080 0.000 0.963 106 R CB -0.614 29.635 30.300 -0.086 0.000 0.858 106 R HN 0.100 nan 8.270 nan 0.000 0.435 107 V N 1.612 121.442 119.914 -0.140 0.000 2.252 107 V HA -0.317 3.801 4.120 -0.004 0.000 0.249 107 V C 2.567 178.683 176.094 0.037 0.000 1.056 107 V CA 2.151 64.407 62.300 -0.073 0.000 1.022 107 V CB -0.917 30.742 31.823 -0.274 0.000 0.641 107 V HN 0.446 nan 8.190 nan 0.000 0.445 108 A N 0.350 123.148 122.820 -0.035 0.000 1.883 108 A HA -0.271 4.047 4.320 -0.004 0.000 0.217 108 A C 2.072 179.701 177.584 0.075 0.000 1.186 108 A CA 2.224 54.269 52.037 0.014 0.000 0.624 108 A CB -0.803 18.177 19.000 -0.033 0.000 0.822 108 A HN 0.606 nan 8.150 nan 0.000 0.444 109 N N 0.192 118.919 118.700 0.046 0.000 2.061 109 N HA -0.150 4.588 4.740 -0.004 0.000 0.193 109 N C 1.719 177.313 175.510 0.141 0.000 1.030 109 N CA 1.763 54.859 53.050 0.077 0.000 0.856 109 N CB -0.803 37.702 38.487 0.029 0.000 1.023 109 N HN 0.268 nan 8.380 nan 0.000 0.424 110 V N 0.757 120.737 119.914 0.110 0.000 2.295 110 V HA -0.163 3.955 4.120 -0.004 0.000 0.246 110 V C 2.465 178.664 176.094 0.175 0.000 1.049 110 V CA 1.137 63.514 62.300 0.128 0.000 1.024 110 V CB -0.534 31.314 31.823 0.043 0.000 0.648 110 V HN 0.070 nan 8.190 nan 0.000 0.447 111 V N 0.306 120.329 119.914 0.181 0.000 2.255 111 V HA -0.290 3.827 4.120 -0.004 0.000 0.247 111 V C 2.729 178.921 176.094 0.164 0.000 1.051 111 V CA 2.211 64.621 62.300 0.183 0.000 1.018 111 V CB -1.145 30.832 31.823 0.256 0.000 0.641 111 V HN 0.569 nan 8.190 nan 0.000 0.445 112 A N -0.760 122.190 122.820 0.217 0.000 1.902 112 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 112 A C 2.118 179.814 177.584 0.186 0.000 1.181 112 A CA 2.113 54.291 52.037 0.235 0.000 0.623 112 A CB -0.743 18.414 19.000 0.262 0.000 0.818 112 A HN 0.539 nan 8.150 nan 0.000 0.443 113 F N 0.624 120.659 119.950 0.143 0.000 2.102 113 F HA -0.157 4.368 4.527 -0.004 0.000 0.298 113 F C 2.229 178.093 175.800 0.107 0.000 1.105 113 F CA 2.040 60.165 58.000 0.207 0.000 1.239 113 F CB -0.228 38.864 39.000 0.153 0.000 0.991 113 F HN 0.026 nan 8.300 nan 0.000 0.474 114 V N 0.595 120.585 119.914 0.127 0.000 2.515 114 V HA -0.249 3.868 4.120 -0.004 0.000 0.250 114 V C 2.422 178.434 176.094 -0.138 0.000 1.058 114 V CA 1.691 63.985 62.300 -0.009 0.000 1.064 114 V CB -0.613 31.231 31.823 0.035 0.000 0.675 114 V HN 0.232 nan 8.190 nan 0.000 0.461 115 K N -0.025 120.269 120.400 -0.177 0.000 2.076 115 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 115 K C 1.924 178.323 176.600 -0.334 0.000 1.051 115 K CA 1.246 57.351 56.287 -0.303 0.000 0.949 115 K CB -0.005 32.143 32.500 -0.588 0.000 0.726 115 K HN 0.580 nan 8.250 nan 0.000 0.443 116 E N -1.633 118.332 120.200 -0.392 0.000 2.372 116 E HA 0.051 4.399 4.350 -0.004 0.000 0.201 116 E C 1.340 177.529 176.600 -0.685 0.000 0.938 116 E CA 0.265 56.332 56.400 -0.554 0.000 0.944 116 E CB 0.346 29.617 29.700 -0.714 0.000 0.937 116 E HN 0.274 nan 8.360 nan 0.000 0.495 117 Y N 0.072 120.116 120.300 -0.427 0.000 2.594 117 Y HA 0.361 4.908 4.550 -0.005 0.000 0.283 117 Y C 1.164 176.723 175.900 -0.568 0.000 1.140 117 Y CA 0.153 57.922 58.100 -0.551 0.000 1.261 117 Y CB 1.406 39.404 38.460 -0.770 0.000 1.358 117 Y HN 0.023 nan 8.280 nan 0.000 0.513 118 G N -0.427 108.007 108.800 -0.610 0.000 2.315 118 G HA2 0.159 4.116 3.960 -0.004 0.000 0.294 118 G HA3 0.159 4.116 3.960 -0.004 0.000 0.294 118 G C -0.784 174.060 174.900 -0.094 0.000 1.300 118 G CA -0.792 44.148 45.100 -0.266 0.000 0.843 118 G HN -0.110 nan 8.290 nan 0.000 0.527 119 K N -0.160 120.276 120.400 0.059 0.000 2.404 119 K HA 0.171 4.489 4.320 -0.004 0.000 0.194 119 K C -0.038 176.684 176.600 0.203 0.000 1.023 119 K CA 0.157 56.516 56.287 0.120 0.000 1.094 119 K CB 0.163 32.690 32.500 0.046 0.000 0.841 119 K HN 0.311 nan 8.250 nan 0.000 0.523 120 N N 0.519 119.399 118.700 0.299 0.000 2.430 120 N HA 0.355 5.093 4.740 -0.004 0.000 0.290 120 N C -0.741 174.961 175.510 0.319 0.000 1.063 120 N CA -0.200 52.984 53.050 0.222 0.000 0.883 120 N CB 2.341 40.906 38.487 0.130 0.000 1.465 120 N HN 0.127 nan 8.380 nan 0.000 0.493 121 G N 0.837 109.646 108.800 0.014 0.000 2.387 121 G HA2 0.417 4.375 3.960 -0.004 0.000 0.294 121 G HA3 0.417 4.375 3.960 -0.004 0.000 0.294 121 G C -1.694 172.962 174.900 -0.406 0.000 1.509 121 G CA -0.659 44.285 45.100 -0.260 0.000 0.806 121 G HN 0.362 nan 8.290 nan 0.000 0.546 122 I N 0.989 121.368 120.570 -0.319 0.000 2.382 122 I HA 0.416 4.583 4.170 -0.004 0.000 0.286 122 I C -0.345 175.625 176.117 -0.244 0.000 1.002 122 I CA -0.639 60.520 61.300 -0.235 0.000 1.135 122 I CB 1.706 39.635 38.000 -0.118 0.000 1.288 122 I HN 0.233 nan 8.210 nan 0.000 0.448 123 I N 7.160 127.592 120.570 -0.231 0.000 2.336 123 I HA 0.430 4.598 4.170 -0.004 0.000 0.292 123 I C -0.337 175.732 176.117 -0.080 0.000 0.991 123 I CA -0.409 60.791 61.300 -0.167 0.000 1.227 123 I CB 1.321 39.225 38.000 -0.160 0.000 1.366 123 I HN 0.376 nan 8.210 nan 0.000 0.466 124 I N 5.218 125.753 120.570 -0.058 0.000 2.382 124 I HA 0.276 4.444 4.170 -0.004 0.000 0.286 124 I C -0.865 175.235 176.117 -0.028 0.000 1.002 124 I CA -0.374 60.905 61.300 -0.036 0.000 1.135 124 I CB 1.594 39.580 38.000 -0.025 0.000 1.288 124 I HN 0.489 nan 8.210 nan 0.000 0.448 125 D N 8.152 128.536 120.400 -0.027 0.000 2.440 125 D HA 0.393 5.031 4.640 -0.004 0.000 0.239 125 D C -0.701 175.588 176.300 -0.019 0.000 1.084 125 D CA -0.367 53.619 54.000 -0.022 0.000 0.843 125 D CB 1.212 41.997 40.800 -0.026 0.000 1.097 125 D HN 0.361 nan 8.370 nan 0.000 0.531 126 M N 3.365 122.971 119.600 0.010 0.000 2.206 126 M HA 0.448 4.926 4.480 -0.004 0.000 0.353 126 M C 0.636 176.964 176.300 0.047 0.000 1.242 126 M CA -0.398 54.916 55.300 0.024 0.000 1.179 126 M CB 1.509 34.187 32.600 0.131 0.000 1.374 126 M HN 0.409 nan 8.290 nan 0.000 0.427 127 G N 0.921 109.727 108.800 0.011 0.000 3.291 127 G HA2 0.266 4.224 3.960 -0.004 0.000 0.173 127 G HA3 0.266 4.224 3.960 -0.004 0.000 0.173 127 G C 0.534 175.444 174.900 0.017 0.000 1.099 127 G CA -0.166 44.949 45.100 0.026 0.000 0.794 127 G HN 0.415 nan 8.290 nan 0.000 0.651 128 T N 1.208 115.761 114.554 -0.002 0.000 2.635 128 T HA 0.137 4.484 4.350 -0.004 0.000 0.267 128 T C 1.217 175.911 174.700 -0.011 0.000 1.040 128 T CA 1.672 63.769 62.100 -0.005 0.000 1.156 128 T CB -0.402 68.446 68.868 -0.034 0.000 0.863 128 T HN 0.785 nan 8.240 nan 0.000 0.430 129 A N 0.865 123.667 122.820 -0.031 0.000 2.320 129 A HA 0.613 4.931 4.320 -0.004 0.000 0.334 129 A C -0.022 177.520 177.584 -0.070 0.000 1.147 129 A CA -0.601 51.407 52.037 -0.050 0.000 0.820 129 A CB 0.898 19.874 19.000 -0.040 0.000 1.218 129 A HN 0.206 nan 8.150 nan 0.000 0.482 130 T N 2.003 116.493 114.554 -0.107 0.000 2.767 130 T HA 0.561 4.909 4.350 -0.004 0.000 0.284 130 T C 0.233 174.889 174.700 -0.073 0.000 0.973 130 T CA 0.006 62.036 62.100 -0.116 0.000 0.996 130 T CB 0.714 69.455 68.868 -0.212 0.000 0.927 130 T HN 0.893 nan 8.240 nan 0.000 0.456 131 T N 0.051 114.575 114.554 -0.049 0.000 2.888 131 T HA 0.734 5.082 4.350 -0.004 0.000 0.284 131 T C -0.446 174.241 174.700 -0.021 0.000 1.017 131 T CA -0.779 61.305 62.100 -0.025 0.000 1.022 131 T CB 1.203 70.065 68.868 -0.009 0.000 1.013 131 T HN 0.261 nan 8.240 nan 0.000 0.465 132 V N 2.571 122.479 119.914 -0.010 0.000 2.495 132 V HA 0.527 4.645 4.120 -0.004 0.000 0.298 132 V C -0.782 175.321 176.094 0.014 0.000 1.031 132 V CA -0.797 61.494 62.300 -0.015 0.000 0.871 132 V CB 1.611 33.419 31.823 -0.025 0.000 0.988 132 V HN 0.960 nan 8.190 nan 0.000 0.432 133 D N 3.512 123.921 120.400 0.015 0.000 2.646 133 D HA 0.501 5.139 4.640 -0.004 0.000 0.245 133 D C -1.029 175.257 176.300 -0.025 0.000 1.099 133 D CA -0.394 53.669 54.000 0.105 0.000 0.849 133 D CB 3.044 43.981 40.800 0.228 0.000 1.448 133 D HN 0.370 nan 8.370 nan 0.000 0.489 134 L N 2.519 123.681 121.223 -0.101 0.000 2.287 134 L HA 0.423 4.761 4.340 -0.004 0.000 0.287 134 L C -1.272 175.479 176.870 -0.197 0.000 1.022 134 L CA -0.559 54.145 54.840 -0.226 0.000 0.814 134 L CB 1.557 43.408 42.059 -0.347 0.000 1.217 134 L HN 0.107 nan 8.230 nan 0.000 0.420 135 V N 5.960 125.766 119.914 -0.180 0.000 2.409 135 V HA 0.585 4.703 4.120 -0.004 0.000 0.291 135 V C -0.586 175.440 176.094 -0.114 0.000 1.020 135 V CA -0.639 61.599 62.300 -0.103 0.000 0.848 135 V CB 1.799 33.608 31.823 -0.023 0.000 0.990 135 V HN 0.505 nan 8.190 nan 0.000 0.430 136 V N 4.137 123.984 119.914 -0.112 0.000 2.483 136 V HA 0.439 4.557 4.120 -0.004 0.000 0.297 136 V C 0.465 176.553 176.094 -0.011 0.000 1.027 136 V CA -0.863 61.397 62.300 -0.067 0.000 0.855 136 V CB 1.366 33.119 31.823 -0.117 0.000 0.995 136 V HN 0.999 nan 8.190 nan 0.000 0.424 137 N N 3.891 122.606 118.700 0.024 0.000 2.707 137 N HA -0.214 4.524 4.740 -0.004 0.000 0.253 137 N C 1.080 176.590 175.510 -0.000 0.000 0.998 137 N CA 1.817 54.880 53.050 0.022 0.000 0.751 137 N CB -0.868 37.634 38.487 0.025 0.000 0.920 137 N HN 1.653 nan 8.380 nan 0.000 0.539 138 G N -1.809 106.991 108.800 0.000 0.000 2.162 138 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.260 138 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.260 138 G C -0.001 174.842 174.900 -0.095 0.000 0.976 138 G CA 0.617 45.696 45.100 -0.035 0.000 0.655 138 G HN 1.255 nan 8.290 nan 0.000 0.533 139 S N -0.515 115.137 115.700 -0.080 0.000 2.478 139 S HA 0.596 5.064 4.470 -0.004 0.000 0.312 139 S C -0.276 174.271 174.600 -0.088 0.000 1.094 139 S CA -0.714 57.422 58.200 -0.106 0.000 1.081 139 S CB 0.872 64.035 63.200 -0.062 0.000 1.007 139 S HN 0.965 nan 8.310 nan 0.000 0.475 140 Y N 4.280 124.429 120.300 -0.252 0.000 2.436 140 Y HA 0.331 4.875 4.550 -0.011 0.000 0.336 140 Y C 1.027 176.900 175.900 -0.044 0.000 1.049 140 Y CA -0.015 57.997 58.100 -0.147 0.000 1.294 140 Y CB 0.751 39.144 38.460 -0.112 0.000 1.179 140 Y HN 0.738 nan 8.280 nan 0.000 0.520 141 E N 4.105 123.939 120.200 -0.610 0.000 2.460 141 E HA 0.273 4.620 4.350 -0.004 0.000 0.200 141 E C 0.980 177.238 176.600 -0.570 0.000 1.011 141 E CA 0.703 56.825 56.400 -0.463 0.000 0.912 141 E CB 0.448 29.927 29.700 -0.369 0.000 0.953 141 E HN 0.999 nan 8.360 nan 0.000 0.494 142 G N -0.412 107.733 108.800 -1.092 0.000 2.342 142 G HA2 0.183 4.141 3.960 -0.004 0.000 0.220 142 G HA3 0.183 4.141 3.960 -0.004 0.000 0.220 142 G C 0.174 174.866 174.900 -0.345 0.000 1.243 142 G CA -0.174 44.545 45.100 -0.635 0.000 1.083 142 G HN 0.527 nan 8.290 nan 0.000 0.500 143 G N -1.671 107.055 108.800 -0.123 0.000 2.552 143 G HA2 0.840 4.798 3.960 -0.004 0.000 0.137 143 G HA3 0.840 4.798 3.960 -0.004 0.000 0.137 143 G C -0.563 174.326 174.900 -0.019 0.000 1.135 143 G CA 1.388 46.456 45.100 -0.052 0.000 1.047 143 G HN 2.584 nan 8.290 nan 0.000 0.501 144 A N -0.886 121.932 122.820 -0.003 0.000 2.539 144 A HA 0.834 5.152 4.320 -0.004 0.000 0.296 144 A C -1.462 176.119 177.584 -0.004 0.000 1.073 144 A CA -0.505 51.529 52.037 -0.005 0.000 0.700 144 A CB 1.356 20.349 19.000 -0.012 0.000 1.296 144 A HN 0.908 nan 8.150 nan 0.000 0.405 145 I N 1.334 121.898 120.570 -0.010 0.000 2.436 145 I HA 0.468 4.635 4.170 -0.004 0.000 0.289 145 I C -1.287 174.812 176.117 -0.031 0.000 1.010 145 I CA -0.541 60.748 61.300 -0.019 0.000 1.098 145 I CB 1.763 39.755 38.000 -0.013 0.000 1.266 145 I HN 0.465 nan 8.210 nan 0.000 0.434 146 L N 7.681 128.874 121.223 -0.051 0.000 2.341 146 L HA 0.647 4.985 4.340 -0.004 0.000 0.267 146 L C -2.453 174.371 176.870 -0.078 0.000 1.009 146 L CA -1.777 53.024 54.840 -0.065 0.000 0.819 146 L CB 1.074 43.078 42.059 -0.091 0.000 1.323 146 L HN 0.281 nan 8.230 nan 0.000 0.425 147 P HA 0.185 nan 4.420 nan 0.000 0.269 147 P C -0.072 177.153 177.300 -0.125 0.000 1.209 147 P CA -0.260 62.801 63.100 -0.064 0.000 0.776 147 P CB 0.502 32.181 31.700 -0.036 0.000 0.876 148 G N 1.130 109.871 108.800 -0.099 0.000 2.634 148 G HA2 0.113 4.070 3.960 -0.004 0.000 0.255 148 G HA3 0.113 4.070 3.960 -0.004 0.000 0.255 148 G C 0.464 175.300 174.900 -0.106 0.000 1.205 148 G CA -0.490 44.516 45.100 -0.157 0.000 0.884 148 G HN 0.353 nan 8.290 nan 0.000 0.549 149 F N -0.286 119.706 119.950 0.070 0.000 2.065 149 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 149 F C 2.199 178.058 175.800 0.099 0.000 1.112 149 F CA 1.901 59.944 58.000 0.072 0.000 1.212 149 F CB -0.399 38.644 39.000 0.072 0.000 0.975 149 F HN 0.449 nan 8.300 nan 0.000 0.476 150 F N 0.185 120.265 119.950 0.216 0.000 2.234 150 F HA -0.190 4.335 4.527 -0.005 0.000 0.299 150 F C 2.467 178.339 175.800 0.120 0.000 1.087 150 F CA 1.199 59.284 58.000 0.141 0.000 1.340 150 F CB -0.334 38.723 39.000 0.095 0.000 1.031 150 F HN -0.075 nan 8.300 nan 0.000 0.500 151 M N -0.364 119.338 119.600 0.171 0.000 2.149 151 M HA -0.286 4.192 4.480 -0.004 0.000 0.261 151 M C 2.028 178.339 176.300 0.019 0.000 1.064 151 M CA 1.882 57.230 55.300 0.081 0.000 1.102 151 M CB -0.141 32.496 32.600 0.063 0.000 1.369 151 M HN 0.266 nan 8.290 nan 0.000 0.408 152 M N -0.541 119.067 119.600 0.012 0.000 2.098 152 M HA -0.146 4.332 4.480 -0.004 0.000 0.262 152 M C 2.162 178.453 176.300 -0.014 0.000 1.072 152 M CA 1.764 57.071 55.300 0.011 0.000 1.133 152 M CB -0.568 32.053 32.600 0.035 0.000 1.344 152 M HN 0.422 nan 8.290 nan 0.000 0.414 153 V N -2.432 117.447 119.914 -0.058 0.000 2.343 153 V HA -0.275 3.843 4.120 -0.004 0.000 0.247 153 V C 2.336 178.354 176.094 -0.128 0.000 1.051 153 V CA 2.049 64.292 62.300 -0.096 0.000 1.036 153 V CB -1.443 30.311 31.823 -0.115 0.000 0.654 153 V HN 0.509 nan 8.190 nan 0.000 0.451 154 H N 1.715 120.552 119.070 -0.388 0.000 2.387 154 H HA -0.131 4.423 4.556 -0.004 0.000 0.299 154 H C 2.556 177.870 175.328 -0.023 0.000 1.090 154 H CA 2.278 58.181 56.048 -0.243 0.000 1.332 154 H CB 0.003 29.505 29.762 -0.434 0.000 1.386 154 H HN 0.712 nan 8.280 nan 0.000 0.516 155 S N 0.233 115.950 115.700 0.028 0.000 2.383 155 S HA -0.088 4.380 4.470 -0.004 0.000 0.227 155 S C 2.456 177.036 174.600 -0.033 0.000 1.026 155 S CA 0.849 59.053 58.200 0.007 0.000 0.981 155 S CB -0.714 62.504 63.200 0.030 0.000 0.818 155 S HN 0.349 nan 8.310 nan 0.000 0.472 156 L N -0.215 121.002 121.223 -0.010 0.000 2.027 156 L HA 0.020 4.358 4.340 -0.004 0.000 0.206 156 L C 2.541 179.422 176.870 0.018 0.000 1.074 156 L CA 1.691 56.534 54.840 0.005 0.000 0.745 156 L CB -0.640 41.434 42.059 0.024 0.000 0.898 156 L HN 0.318 nan 8.230 nan 0.000 0.433 157 F N 0.871 120.732 119.950 -0.148 0.000 2.069 157 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 157 F C 2.679 178.371 175.800 -0.180 0.000 1.113 157 F CA 1.602 59.502 58.000 -0.167 0.000 1.214 157 F CB -0.257 38.611 39.000 -0.220 0.000 0.978 157 F HN -0.106 nan 8.300 nan 0.000 0.474 158 R N 0.129 120.341 120.500 -0.480 0.000 2.119 158 R HA 0.083 4.421 4.340 -0.004 0.000 0.222 158 R C 2.267 178.393 176.300 -0.290 0.000 1.088 158 R CA 1.036 56.821 56.100 -0.526 0.000 0.984 158 R CB -1.493 28.565 30.300 -0.403 0.000 0.884 158 R HN 0.445 nan 8.270 nan 0.000 0.447 159 G N 0.719 109.411 108.800 -0.178 0.000 3.042 159 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.212 159 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.212 159 G C 0.286 175.133 174.900 -0.089 0.000 1.166 159 G CA 0.425 45.461 45.100 -0.107 0.000 0.767 159 G HN 0.357 nan 8.290 nan 0.000 0.546 160 T N -4.424 110.065 114.554 -0.108 0.000 2.906 160 T HA 0.651 4.999 4.350 -0.004 0.000 0.295 160 T C 1.180 175.825 174.700 -0.091 0.000 1.075 160 T CA 0.239 62.295 62.100 -0.073 0.000 1.005 160 T CB 1.917 70.763 68.868 -0.035 0.000 1.136 160 T HN 0.106 nan 8.240 nan 0.000 0.498 161 A N 1.407 124.191 122.820 -0.059 0.000 1.898 161 A HA 0.086 4.404 4.320 -0.004 0.000 0.216 161 A C 2.039 179.608 177.584 -0.025 0.000 1.181 161 A CA 1.039 53.046 52.037 -0.051 0.000 0.620 161 A CB -0.521 18.459 19.000 -0.033 0.000 0.819 161 A HN 0.867 nan 8.150 nan 0.000 0.442 162 K N -1.039 119.358 120.400 -0.005 0.000 2.354 162 K HA 0.329 4.647 4.320 -0.004 0.000 0.194 162 K C -0.318 176.311 176.600 0.048 0.000 1.045 162 K CA -0.195 56.103 56.287 0.019 0.000 1.026 162 K CB 0.233 32.741 32.500 0.013 0.000 0.866 162 K HN 0.338 nan 8.250 nan 0.000 0.530 163 L N 4.265 125.522 121.223 0.058 0.000 2.331 163 L HA 0.233 4.570 4.340 -0.004 0.000 0.278 163 L C -2.061 174.931 176.870 0.204 0.000 1.106 163 L CA -2.007 52.889 54.840 0.094 0.000 0.824 163 L CB 0.300 42.403 42.059 0.072 0.000 1.142 163 L HN -0.080 nan 8.230 nan 0.000 0.443 164 P HA 0.102 nan 4.420 nan 0.000 0.278 164 P C -0.788 176.481 177.300 -0.052 0.000 1.266 164 P CA -0.756 62.398 63.100 0.089 0.000 0.807 164 P CB 1.187 32.887 31.700 -0.001 0.000 1.094 165 L N 1.626 122.543 121.223 -0.510 0.000 2.385 165 L HA 0.148 4.486 4.340 -0.004 0.000 0.281 165 L C -0.462 176.276 176.870 -0.221 0.000 1.106 165 L CA -0.083 54.441 54.840 -0.527 0.000 0.856 165 L CB -0.302 41.209 42.059 -0.914 0.000 1.186 165 L HN 0.026 nan 8.230 nan 0.000 0.453 166 V N 4.372 124.220 119.914 -0.110 0.000 2.567 166 V HA 0.303 4.421 4.120 -0.004 0.000 0.289 166 V C 0.314 176.406 176.094 -0.004 0.000 1.049 166 V CA -0.836 61.441 62.300 -0.039 0.000 0.969 166 V CB 1.561 33.383 31.823 -0.002 0.000 0.995 166 V HN 0.689 nan 8.190 nan 0.000 0.471 167 E N 2.291 122.503 120.200 0.020 0.000 2.373 167 E HA 0.224 4.572 4.350 -0.004 0.000 0.267 167 E C -0.678 175.949 176.600 0.046 0.000 1.032 167 E CA -0.114 56.318 56.400 0.053 0.000 0.889 167 E CB 1.251 30.973 29.700 0.035 0.000 0.984 167 E HN 0.438 nan 8.360 nan 0.000 0.425 168 V N 5.605 125.558 119.914 0.066 0.000 2.397 168 V HA 0.189 4.307 4.120 -0.004 0.000 0.262 168 V C 0.133 176.188 176.094 -0.064 0.000 1.047 168 V CA 0.262 62.568 62.300 0.010 0.000 1.003 168 V CB -0.141 31.711 31.823 0.048 0.000 1.037 168 V HN 0.530 nan 8.190 nan 0.000 0.480 169 K N 6.573 126.923 120.400 -0.082 0.000 2.565 169 K HA 0.447 4.765 4.320 -0.004 0.000 0.251 169 K C -3.009 173.516 176.600 -0.124 0.000 0.956 169 K CA -1.788 54.442 56.287 -0.095 0.000 0.809 169 K CB 2.784 35.262 32.500 -0.038 0.000 1.267 169 K HN 0.265 nan 8.250 nan 0.000 0.438 170 P HA -0.029 nan 4.420 nan 0.000 0.266 170 P C -1.218 175.937 177.300 -0.241 0.000 1.193 170 P CA -0.049 62.927 63.100 -0.207 0.000 0.770 170 P CB 0.748 32.325 31.700 -0.204 0.000 0.836 171 A N 2.607 125.196 122.820 -0.384 0.000 2.328 171 A HA 0.304 4.622 4.320 -0.004 0.000 0.284 171 A C 0.568 177.704 177.584 -0.747 0.000 1.160 171 A CA -0.346 51.180 52.037 -0.851 0.000 0.818 171 A CB 0.051 18.354 19.000 -1.161 0.000 1.087 171 A HN 0.619 nan 8.150 nan 0.000 0.504 172 D N 1.023 121.005 120.400 -0.697 0.000 2.525 172 D HA 0.272 4.910 4.640 -0.004 0.000 0.229 172 D C -0.475 175.753 176.300 -0.119 0.000 1.202 172 D CA -0.106 53.731 54.000 -0.272 0.000 0.828 172 D CB -0.569 40.187 40.800 -0.073 0.000 1.008 172 D HN 0.297 nan 8.370 nan 0.000 0.493 173 F N -2.920 117.036 119.950 0.011 0.000 2.629 173 F HA 0.529 5.054 4.527 -0.004 0.000 0.316 173 F C 0.796 176.615 175.800 0.032 0.000 1.081 173 F CA -1.506 56.505 58.000 0.017 0.000 0.954 173 F CB 0.861 39.868 39.000 0.013 0.000 1.337 173 F HN -0.311 nan 8.300 nan 0.000 0.474 174 V N 0.435 120.511 119.914 0.269 0.000 2.535 174 V HA 0.043 4.160 4.120 -0.004 0.000 0.246 174 V C 0.370 176.597 176.094 0.222 0.000 1.045 174 V CA 1.173 63.580 62.300 0.179 0.000 1.058 174 V CB 0.086 31.979 31.823 0.118 0.000 0.689 174 V HN 0.670 nan 8.190 nan 0.000 0.461 175 V N -2.414 117.667 119.914 0.280 0.000 2.760 175 V HA 0.897 5.015 4.120 -0.004 0.000 0.309 175 V C 0.072 176.270 176.094 0.173 0.000 1.077 175 V CA -0.588 61.843 62.300 0.219 0.000 0.910 175 V CB 0.951 32.831 31.823 0.095 0.000 1.008 175 V HN 0.163 nan 8.190 nan 0.000 0.424 176 G N 2.211 111.097 108.800 0.143 0.000 2.441 176 G HA2 0.396 4.354 3.960 -0.004 0.000 0.243 176 G HA3 0.396 4.354 3.960 -0.004 0.000 0.243 176 G C 0.395 175.183 174.900 -0.187 0.000 1.281 176 G CA -0.391 44.626 45.100 -0.139 0.000 0.854 176 G HN 0.789 nan 8.290 nan 0.000 0.560 177 K N 0.611 120.823 120.400 -0.313 0.000 2.358 177 K HA 0.147 4.465 4.320 -0.004 0.000 0.200 177 K C -0.068 176.450 176.600 -0.137 0.000 1.030 177 K CA 0.212 56.384 56.287 -0.192 0.000 1.097 177 K CB 0.826 33.201 32.500 -0.209 0.000 0.862 177 K HN 0.835 nan 8.250 nan 0.000 0.534 178 D N -2.691 117.629 120.400 -0.135 0.000 2.677 178 D HA 0.127 4.765 4.640 -0.004 0.000 0.298 178 D C 0.735 177.011 176.300 -0.041 0.000 1.250 178 D CA -0.568 53.388 54.000 -0.073 0.000 0.888 178 D CB 0.314 41.074 40.800 -0.068 0.000 1.397 178 D HN -0.291 nan 8.370 nan 0.000 0.461 179 T N -0.364 114.180 114.554 -0.016 0.000 2.708 179 T HA -0.129 4.219 4.350 -0.004 0.000 0.266 179 T C 1.321 176.033 174.700 0.021 0.000 1.037 179 T CA 1.713 63.816 62.100 0.006 0.000 1.146 179 T CB -0.274 68.600 68.868 0.010 0.000 0.865 179 T HN 0.480 nan 8.240 nan 0.000 0.435 180 E N 1.626 121.836 120.200 0.016 0.000 2.085 180 E HA -0.169 4.178 4.350 -0.004 0.000 0.194 180 E C 2.168 178.814 176.600 0.077 0.000 0.994 180 E CA 1.091 57.512 56.400 0.034 0.000 0.801 180 E CB -0.364 29.350 29.700 0.023 0.000 0.743 180 E HN 0.632 nan 8.360 nan 0.000 0.453 181 E N 0.781 121.021 120.200 0.066 0.000 2.110 181 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 181 E C 1.937 178.686 176.600 0.249 0.000 0.988 181 E CA 0.891 57.391 56.400 0.168 0.000 0.804 181 E CB -0.137 29.429 29.700 -0.223 0.000 0.745 181 E HN 0.193 nan 8.360 nan 0.000 0.458 182 N N 0.627 119.398 118.700 0.118 0.000 2.120 182 N HA -0.128 4.610 4.740 -0.004 0.000 0.188 182 N C 1.755 177.339 175.510 0.123 0.000 1.024 182 N CA 0.973 54.097 53.050 0.122 0.000 0.852 182 N CB -0.061 38.465 38.487 0.064 0.000 1.003 182 N HN 0.127 nan 8.380 nan 0.000 0.424 183 I N 0.310 120.939 120.570 0.098 0.000 2.286 183 I HA -0.179 3.988 4.170 -0.004 0.000 0.245 183 I C 2.145 178.316 176.117 0.090 0.000 1.104 183 I CA 0.812 62.161 61.300 0.081 0.000 1.397 183 I CB -0.104 37.930 38.000 0.057 0.000 1.072 183 I HN 0.071 nan 8.210 nan 0.000 0.417 184 R N 0.307 120.871 120.500 0.107 0.000 2.083 184 R HA -0.222 4.116 4.340 -0.004 0.000 0.237 184 R C 2.293 178.620 176.300 0.045 0.000 1.137 184 R CA 1.573 57.719 56.100 0.077 0.000 0.951 184 R CB -0.677 29.685 30.300 0.104 0.000 0.851 184 R HN 0.214 nan 8.270 nan 0.000 0.434 185 L N 0.357 121.637 121.223 0.094 0.000 2.012 185 L HA -0.070 4.268 4.340 -0.004 0.000 0.210 185 L C 2.143 179.068 176.870 0.091 0.000 1.073 185 L CA 2.320 57.198 54.840 0.063 0.000 0.748 185 L CB -1.022 41.141 42.059 0.173 0.000 0.891 185 L HN 0.224 nan 8.230 nan 0.000 0.431 186 G N -1.518 107.347 108.800 0.108 0.000 2.402 186 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.216 186 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.216 186 G C 1.447 176.410 174.900 0.105 0.000 1.162 186 G CA 0.978 46.141 45.100 0.106 0.000 0.777 186 G HN 0.331 nan 8.290 nan 0.000 0.539 187 V N 0.047 120.023 119.914 0.103 0.000 2.331 187 V HA -0.057 4.061 4.120 -0.004 0.000 0.242 187 V C 2.897 179.115 176.094 0.206 0.000 1.034 187 V CA 1.255 63.635 62.300 0.133 0.000 1.027 187 V CB 0.096 31.994 31.823 0.125 0.000 0.667 187 V HN 0.225 nan 8.190 nan 0.000 0.457 188 V N 0.505 120.505 119.914 0.143 0.000 2.249 188 V HA -0.174 3.944 4.120 -0.004 0.000 0.239 188 V C 2.128 178.252 176.094 0.050 0.000 1.038 188 V CA 2.128 64.487 62.300 0.099 0.000 1.005 188 V CB -0.970 30.774 31.823 -0.132 0.000 0.646 188 V HN 0.530 nan 8.190 nan 0.000 0.455 189 N N 0.875 119.533 118.700 -0.069 0.000 2.104 189 N HA -0.164 4.574 4.740 -0.004 0.000 0.190 189 N C 1.893 177.288 175.510 -0.193 0.000 1.024 189 N CA 1.637 54.560 53.050 -0.212 0.000 0.853 189 N CB -0.380 37.990 38.487 -0.196 0.000 1.008 189 N HN 0.560 nan 8.380 nan 0.000 0.424 190 G N 0.719 109.563 108.800 0.073 0.000 2.418 190 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.217 190 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.217 190 G C 1.728 176.719 174.900 0.152 0.000 1.158 190 G CA 0.731 45.959 45.100 0.213 0.000 0.771 190 G HN 0.226 nan 8.290 nan 0.000 0.545 191 S N -0.103 115.668 115.700 0.117 0.000 2.383 191 S HA -0.085 4.383 4.470 -0.004 0.000 0.227 191 S C 2.498 177.137 174.600 0.065 0.000 1.026 191 S CA 1.002 59.246 58.200 0.073 0.000 0.981 191 S CB -0.162 63.059 63.200 0.035 0.000 0.818 191 S HN 0.189 nan 8.310 nan 0.000 0.472 192 V N 0.699 120.645 119.914 0.054 0.000 2.295 192 V HA -0.220 3.897 4.120 -0.004 0.000 0.246 192 V C 1.827 177.906 176.094 -0.024 0.000 1.049 192 V CA 1.689 63.971 62.300 -0.030 0.000 1.024 192 V CB -0.850 30.873 31.823 -0.166 0.000 0.648 192 V HN 0.562 nan 8.190 nan 0.000 0.447 193 Y N 0.256 120.582 120.300 0.043 0.000 2.181 193 Y HA -0.215 4.332 4.550 -0.004 0.000 0.288 193 Y C 2.584 178.496 175.900 0.020 0.000 1.146 193 Y CA 0.987 59.103 58.100 0.026 0.000 1.164 193 Y CB -0.521 37.952 38.460 0.022 0.000 0.982 193 Y HN 0.234 nan 8.280 nan 0.000 0.515 194 A N 0.527 123.454 122.820 0.177 0.000 1.873 194 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 194 A C 2.187 179.807 177.584 0.060 0.000 1.193 194 A CA 1.888 53.979 52.037 0.090 0.000 0.629 194 A CB -1.160 17.870 19.000 0.051 0.000 0.826 194 A HN 0.474 nan 8.150 nan 0.000 0.447 195 L N -0.874 120.377 121.223 0.046 0.000 2.017 195 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 195 L C 2.643 179.540 176.870 0.045 0.000 1.073 195 L CA 1.756 56.613 54.840 0.028 0.000 0.745 195 L CB -0.659 41.409 42.059 0.015 0.000 0.894 195 L HN 0.469 nan 8.230 nan 0.000 0.432 196 E N -0.028 120.214 120.200 0.070 0.000 2.118 196 E HA -0.199 4.149 4.350 -0.004 0.000 0.195 196 E C 2.206 178.850 176.600 0.073 0.000 0.992 196 E CA 1.090 57.538 56.400 0.080 0.000 0.804 196 E CB -0.329 29.443 29.700 0.120 0.000 0.741 196 E HN 0.595 nan 8.360 nan 0.000 0.458 197 G N 1.137 109.983 108.800 0.078 0.000 2.402 197 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.216 197 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.216 197 G C 1.592 176.515 174.900 0.039 0.000 1.162 197 G CA 0.486 45.619 45.100 0.054 0.000 0.777 197 G HN 0.115 nan 8.290 nan 0.000 0.539 198 I N 0.329 120.920 120.570 0.034 0.000 2.353 198 I HA -0.051 4.116 4.170 -0.004 0.000 0.248 198 I C 2.579 178.710 176.117 0.023 0.000 1.119 198 I CA 0.540 61.854 61.300 0.023 0.000 1.417 198 I CB -0.123 37.884 38.000 0.012 0.000 1.078 198 I HN 0.128 nan 8.210 nan 0.000 0.421 199 I N 0.703 121.288 120.570 0.025 0.000 2.179 199 I HA -0.215 3.953 4.170 -0.004 0.000 0.242 199 I C 2.686 178.824 176.117 0.035 0.000 1.088 199 I CA 1.714 63.029 61.300 0.024 0.000 1.357 199 I CB -0.847 37.169 38.000 0.027 0.000 1.051 199 I HN 0.247 nan 8.210 nan 0.000 0.409 200 G N 0.492 109.315 108.800 0.039 0.000 2.440 200 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.218 200 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.218 200 G C 1.736 176.660 174.900 0.039 0.000 1.154 200 G CA 0.913 46.036 45.100 0.039 0.000 0.767 200 G HN 0.190 nan 8.290 nan 0.000 0.552 201 R N 0.545 121.068 120.500 0.038 0.000 2.115 201 R HA 0.149 4.487 4.340 -0.004 0.000 0.230 201 R C 2.446 178.784 176.300 0.064 0.000 1.111 201 R CA 0.926 57.049 56.100 0.039 0.000 0.976 201 R CB -0.625 29.694 30.300 0.031 0.000 0.870 201 R HN 0.452 nan 8.270 nan 0.000 0.445 202 I N 0.405 121.023 120.570 0.080 0.000 2.202 202 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 202 I C 1.940 178.163 176.117 0.177 0.000 1.091 202 I CA 1.522 62.908 61.300 0.144 0.000 1.368 202 I CB -0.195 37.844 38.000 0.066 0.000 1.058 202 I HN 0.152 nan 8.210 nan 0.000 0.410 203 K N 0.516 120.976 120.400 0.100 0.000 2.209 203 K HA -0.174 4.143 4.320 -0.004 0.000 0.204 203 K C 1.911 178.550 176.600 0.066 0.000 1.048 203 K CA 1.125 57.464 56.287 0.087 0.000 0.940 203 K CB -0.122 32.412 32.500 0.056 0.000 0.729 203 K HN 0.367 nan 8.250 nan 0.000 0.451 204 E N 0.327 120.555 120.200 0.046 0.000 2.153 204 E HA -0.153 4.195 4.350 -0.004 0.000 0.194 204 E C 1.855 178.443 176.600 -0.019 0.000 0.988 204 E CA 1.110 57.519 56.400 0.014 0.000 0.811 204 E CB 0.182 29.886 29.700 0.007 0.000 0.746 204 E HN 0.072 nan 8.360 nan 0.000 0.466 205 V N -0.602 119.294 119.914 -0.030 0.000 2.500 205 V HA -0.134 3.984 4.120 -0.004 0.000 0.243 205 V C 1.232 177.156 176.094 -0.283 0.000 1.039 205 V CA 1.319 63.498 62.300 -0.202 0.000 1.053 205 V CB -0.206 31.427 31.823 -0.317 0.000 0.695 205 V HN 0.247 nan 8.190 nan 0.000 0.463 206 Y N 0.237 120.531 120.300 -0.009 0.000 2.442 206 Y HA 0.565 5.113 4.550 -0.005 0.000 0.250 206 Y C 1.256 177.156 175.900 -0.001 0.000 1.113 206 Y CA 0.508 58.604 58.100 -0.008 0.000 1.273 206 Y CB 0.731 39.182 38.460 -0.014 0.000 1.138 206 Y HN 0.348 nan 8.280 nan 0.000 0.522 207 G N 0.532 109.405 108.800 0.121 0.000 2.603 207 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.686 207 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.686 207 G C -1.226 173.720 174.900 0.077 0.000 1.286 207 G CA -0.661 44.486 45.100 0.079 0.000 0.871 207 G HN 0.069 nan 8.290 nan 0.000 0.568 208 D N 0.712 121.146 120.400 0.056 0.000 2.662 208 D HA 0.299 4.937 4.640 -0.004 0.000 0.228 208 D C 1.353 177.685 176.300 0.052 0.000 1.093 208 D CA 0.014 54.043 54.000 0.048 0.000 1.075 208 D CB -0.740 40.083 40.800 0.038 0.000 1.122 208 D HN 0.535 nan 8.370 nan 0.000 0.475 209 L N 2.539 123.794 121.223 0.053 0.000 2.456 209 L HA 0.247 4.585 4.340 -0.004 0.000 0.272 209 L C -1.593 175.306 176.870 0.048 0.000 1.189 209 L CA -1.657 53.214 54.840 0.051 0.000 0.846 209 L CB 0.204 42.276 42.059 0.022 0.000 1.111 209 L HN 0.161 nan 8.230 nan 0.000 0.475 210 P HA 0.054 nan 4.420 nan 0.000 0.268 210 P C -0.688 176.640 177.300 0.047 0.000 1.204 210 P CA -0.125 63.025 63.100 0.083 0.000 0.768 210 P CB 0.983 32.771 31.700 0.146 0.000 0.842 211 V N 4.508 124.451 119.914 0.048 0.000 2.427 211 V HA 0.250 4.367 4.120 -0.004 0.000 0.286 211 V C 0.514 176.647 176.094 0.065 0.000 1.034 211 V CA -0.647 61.672 62.300 0.032 0.000 0.893 211 V CB 1.855 33.715 31.823 0.062 0.000 0.982 211 V HN 0.398 nan 8.190 nan 0.000 0.452 212 V N 7.247 127.160 119.914 -0.001 0.000 2.513 212 V HA 0.597 4.715 4.120 -0.004 0.000 0.299 212 V C -0.598 175.491 176.094 -0.008 0.000 1.035 212 V CA -0.427 61.877 62.300 0.005 0.000 0.889 212 V CB 1.644 33.448 31.823 -0.032 0.000 0.988 212 V HN 0.732 nan 8.190 nan 0.000 0.440 213 L N 6.111 127.339 121.223 0.010 0.000 2.317 213 L HA 0.729 5.066 4.340 -0.004 0.000 0.281 213 L C 0.063 176.887 176.870 -0.077 0.000 1.024 213 L CA -0.166 54.665 54.840 -0.015 0.000 0.810 213 L CB 1.908 43.941 42.059 -0.043 0.000 1.240 213 L HN 0.817 nan 8.230 nan 0.000 0.427 214 T N 0.875 115.387 114.554 -0.069 0.000 2.671 214 T HA 0.788 5.136 4.350 -0.004 0.000 0.300 214 T C -0.842 173.833 174.700 -0.042 0.000 1.238 214 T CA 0.227 62.243 62.100 -0.139 0.000 1.020 214 T CB 1.885 70.675 68.868 -0.130 0.000 1.503 214 T HN 1.059 nan 8.240 nan 0.000 0.497 215 G N -0.591 108.178 108.800 -0.052 0.000 2.697 215 G HA2 0.249 4.207 3.960 -0.004 0.000 0.686 215 G HA3 0.249 4.207 3.960 -0.004 0.000 0.686 215 G C 0.701 175.625 174.900 0.040 0.000 1.179 215 G CA 0.038 45.139 45.100 0.001 0.000 0.765 215 G HN 1.387 nan 8.290 nan 0.000 0.649 216 G N -0.821 108.008 108.800 0.047 0.000 2.653 216 G HA2 0.141 4.099 3.960 -0.004 0.000 0.212 216 G HA3 0.141 4.099 3.960 -0.004 0.000 0.212 216 G C 1.114 176.076 174.900 0.102 0.000 1.138 216 G CA 1.456 46.595 45.100 0.066 0.000 0.782 216 G HN 0.757 nan 8.290 nan 0.000 0.535 217 Q N -0.151 119.734 119.800 0.141 0.000 2.189 217 Q HA 0.051 4.388 4.340 -0.004 0.000 0.223 217 Q C 2.398 178.523 176.000 0.209 0.000 0.828 217 Q CA 0.449 56.371 55.803 0.199 0.000 0.967 217 Q CB 0.667 29.609 28.738 0.340 0.000 1.139 217 Q HN 0.548 nan 8.270 nan 0.000 0.497 218 S N 0.693 116.510 115.700 0.194 0.000 2.428 218 S HA -0.100 4.368 4.470 -0.004 0.000 0.230 218 S C 1.823 176.490 174.600 0.112 0.000 1.014 218 S CA 0.715 59.033 58.200 0.197 0.000 0.957 218 S CB -0.017 63.334 63.200 0.250 0.000 0.784 218 S HN 0.174 nan 8.310 nan 0.000 0.499 219 K N 1.298 121.768 120.400 0.117 0.000 2.097 219 K HA -0.021 4.297 4.320 -0.004 0.000 0.206 219 K C 2.139 178.681 176.600 -0.097 0.000 1.049 219 K CA 1.516 57.802 56.287 -0.001 0.000 0.933 219 K CB -0.317 32.227 32.500 0.072 0.000 0.717 219 K HN 0.645 nan 8.250 nan 0.000 0.442 220 I N -0.684 119.829 120.570 -0.096 0.000 3.111 220 I HA -0.071 4.096 4.170 -0.004 0.000 0.272 220 I C 1.321 177.318 176.117 -0.201 0.000 1.268 220 I CA 0.949 62.157 61.300 -0.153 0.000 1.467 220 I CB -0.328 37.568 38.000 -0.175 0.000 1.087 220 I HN -0.035 nan 8.210 nan 0.000 0.467 221 V N -0.984 118.817 119.914 -0.188 0.000 3.477 221 V HA 0.167 4.285 4.120 -0.004 0.000 0.297 221 V C 2.282 178.304 176.094 -0.120 0.000 1.433 221 V CA 0.429 62.628 62.300 -0.168 0.000 1.052 221 V CB -0.385 31.343 31.823 -0.159 0.000 0.895 221 V HN 0.362 nan 8.190 nan 0.000 0.438 222 K N 0.895 121.199 120.400 -0.160 0.000 2.103 222 K HA -0.195 4.123 4.320 -0.004 0.000 0.207 222 K C 1.201 177.764 176.600 -0.062 0.000 1.048 222 K CA 2.222 58.377 56.287 -0.219 0.000 0.930 222 K CB -0.566 31.635 32.500 -0.498 0.000 0.716 222 K HN 0.400 nan 8.250 nan 0.000 0.444 223 D N 0.409 120.757 120.400 -0.086 0.000 2.378 223 D HA -0.020 4.618 4.640 -0.004 0.000 0.227 223 D C 1.433 177.709 176.300 -0.040 0.000 1.012 223 D CA 0.882 54.853 54.000 -0.048 0.000 0.905 223 D CB 0.107 40.859 40.800 -0.079 0.000 0.895 223 D HN 0.415 nan 8.370 nan 0.000 0.532 224 M N -0.425 119.145 119.600 -0.050 0.000 2.367 224 M HA 0.181 4.658 4.480 -0.004 0.000 0.256 224 M C -0.085 176.198 176.300 -0.028 0.000 1.091 224 M CA 0.198 55.461 55.300 -0.063 0.000 1.049 224 M CB 1.031 33.562 32.600 -0.114 0.000 1.406 224 M HN -0.185 nan 8.290 nan 0.000 0.498 225 I N -0.015 120.571 120.570 0.027 0.000 2.433 225 I HA 0.265 4.433 4.170 -0.004 0.000 0.292 225 I C 0.036 176.262 176.117 0.182 0.000 1.001 225 I CA -0.720 60.624 61.300 0.074 0.000 1.119 225 I CB 1.505 39.539 38.000 0.056 0.000 1.289 225 I HN -0.093 nan 8.210 nan 0.000 0.438 226 K N 6.524 126.993 120.400 0.116 0.000 2.412 226 K HA 0.177 4.495 4.320 -0.004 0.000 0.284 226 K C -0.853 175.845 176.600 0.164 0.000 1.046 226 K CA 0.105 56.445 56.287 0.089 0.000 0.999 226 K CB 0.229 32.754 32.500 0.041 0.000 0.941 226 K HN 0.839 nan 8.250 nan 0.000 0.474 227 H N 1.491 120.568 119.070 0.012 0.000 3.037 227 H HA 0.216 4.770 4.556 -0.004 0.000 0.355 227 H C -0.765 174.577 175.328 0.024 0.000 1.263 227 H CA -0.818 55.243 56.048 0.022 0.000 1.129 227 H CB 1.304 31.091 29.762 0.042 0.000 1.861 227 H HN 0.486 nan 8.280 nan 0.000 0.546 228 E N 1.141 121.360 120.200 0.031 0.000 2.290 228 E HA 0.357 4.705 4.350 -0.004 0.000 0.197 228 E C 0.003 176.612 176.600 0.014 0.000 0.948 228 E CA 0.422 56.810 56.400 -0.021 0.000 0.895 228 E CB 0.877 30.589 29.700 0.020 0.000 0.865 228 E HN 0.495 nan 8.360 nan 0.000 0.486 229 I N 0.302 120.932 120.570 0.100 0.000 2.498 229 I HA 0.311 4.479 4.170 -0.004 0.000 0.290 229 I C -1.288 175.003 176.117 0.289 0.000 1.032 229 I CA -1.030 60.308 61.300 0.064 0.000 1.073 229 I CB 2.048 39.884 38.000 -0.273 0.000 1.251 229 I HN -0.159 nan 8.210 nan 0.000 0.426 230 F N 5.914 125.940 119.950 0.128 0.000 2.427 230 F HA 0.556 5.081 4.527 -0.003 0.000 0.348 230 F C -0.962 174.870 175.800 0.054 0.000 1.125 230 F CA -0.438 57.620 58.000 0.096 0.000 0.989 230 F CB 0.961 40.057 39.000 0.160 0.000 1.165 230 F HN 0.340 nan 8.300 nan 0.000 0.442 231 D N 5.003 125.064 120.400 -0.564 0.000 2.375 231 D HA 0.155 4.793 4.640 -0.004 0.000 0.241 231 D C 0.236 176.247 176.300 -0.481 0.000 1.361 231 D CA -0.117 53.651 54.000 -0.386 0.000 0.995 231 D CB 1.089 41.858 40.800 -0.051 0.000 1.312 231 D HN 0.734 nan 8.370 nan 0.000 0.576 232 E N 1.130 120.993 120.200 -0.562 0.000 2.347 232 E HA -0.073 4.275 4.350 -0.004 0.000 0.196 232 E C 0.263 176.725 176.600 -0.231 0.000 1.008 232 E CA 0.599 56.774 56.400 -0.375 0.000 0.852 232 E CB 0.487 30.020 29.700 -0.280 0.000 0.783 232 E HN 0.391 nan 8.360 nan 0.000 0.505 233 D N 0.169 120.439 120.400 -0.216 0.000 2.340 233 D HA -0.011 4.627 4.640 -0.004 0.000 0.217 233 D C 1.582 177.744 176.300 -0.230 0.000 1.081 233 D CA -0.013 53.828 54.000 -0.265 0.000 0.842 233 D CB 0.376 40.978 40.800 -0.330 0.000 0.934 233 D HN 0.108 nan 8.370 nan 0.000 0.511 234 L N 0.942 122.094 121.223 -0.119 0.000 2.012 234 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 234 L C 2.127 178.981 176.870 -0.027 0.000 1.073 234 L CA 1.725 56.557 54.840 -0.013 0.000 0.748 234 L CB -0.686 41.397 42.059 0.041 0.000 0.891 234 L HN -0.063 nan 8.230 nan 0.000 0.431 235 T N -0.331 114.183 114.554 -0.067 0.000 2.737 235 T HA -0.129 4.219 4.350 -0.004 0.000 0.265 235 T C 1.963 176.614 174.700 -0.082 0.000 1.038 235 T CA 1.439 63.504 62.100 -0.058 0.000 1.144 235 T CB -0.233 68.594 68.868 -0.068 0.000 0.866 235 T HN 0.138 nan 8.240 nan 0.000 0.434 236 I N 1.514 121.985 120.570 -0.165 0.000 2.226 236 I HA -0.115 4.053 4.170 -0.004 0.000 0.245 236 I C 2.284 178.258 176.117 -0.237 0.000 1.100 236 I CA 1.483 62.650 61.300 -0.223 0.000 1.374 236 I CB -0.842 36.941 38.000 -0.362 0.000 1.057 236 I HN 0.296 nan 8.210 nan 0.000 0.413 237 K N 0.298 120.508 120.400 -0.315 0.000 2.097 237 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 237 K C 2.128 178.807 176.600 0.131 0.000 1.049 237 K CA 1.384 57.602 56.287 -0.115 0.000 0.933 237 K CB -0.455 32.035 32.500 -0.018 0.000 0.717 237 K HN 0.433 nan 8.250 nan 0.000 0.442 238 G N 0.640 109.519 108.800 0.132 0.000 2.402 238 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.216 238 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.216 238 G C 1.546 176.549 174.900 0.171 0.000 1.162 238 G CA 0.514 45.733 45.100 0.198 0.000 0.777 238 G HN 0.080 nan 8.290 nan 0.000 0.539 239 V N 0.088 120.055 119.914 0.090 0.000 2.332 239 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 239 V C 2.287 178.456 176.094 0.125 0.000 1.055 239 V CA 1.935 64.278 62.300 0.071 0.000 1.038 239 V CB -0.768 31.074 31.823 0.031 0.000 0.651 239 V HN 0.514 nan 8.190 nan 0.000 0.450 240 Y N 0.463 120.810 120.300 0.079 0.000 2.145 240 Y HA -0.280 4.268 4.550 -0.003 0.000 0.286 240 Y C 2.779 178.697 175.900 0.030 0.000 1.145 240 Y CA 2.212 60.386 58.100 0.124 0.000 1.148 240 Y CB -0.380 38.153 38.460 0.122 0.000 0.981 240 Y HN 0.331 nan 8.280 nan 0.000 0.507 241 H N -1.089 118.053 119.070 0.120 0.000 2.353 241 H HA -0.185 4.369 4.556 -0.004 0.000 0.300 241 H C 2.172 177.445 175.328 -0.092 0.000 1.090 241 H CA 1.777 57.819 56.048 -0.009 0.000 1.327 241 H CB -1.048 28.792 29.762 0.131 0.000 1.383 241 H HN 0.510 nan 8.280 nan 0.000 0.508 242 F N 1.012 120.950 119.950 -0.021 0.000 2.069 242 F HA -0.252 4.271 4.527 -0.006 0.000 0.298 242 F C 2.437 178.083 175.800 -0.257 0.000 1.113 242 F CA 1.603 59.547 58.000 -0.092 0.000 1.214 242 F CB -0.444 38.521 39.000 -0.060 0.000 0.978 242 F HN 0.079 nan 8.300 nan 0.000 0.474 243 C N -0.792 118.331 119.300 -0.294 0.000 2.492 243 C HA 0.052 4.510 4.460 -0.004 0.000 0.279 243 C C 1.888 176.255 174.990 -1.038 0.000 1.335 243 C CA 0.375 58.930 59.018 -0.772 0.000 1.734 243 C CB -1.224 25.786 27.740 -1.217 0.000 2.027 243 C HN 0.489 nan 8.230 nan 0.000 0.496 244 F N 0.417 120.058 119.950 -0.516 0.000 2.798 244 F HA 0.451 4.978 4.527 -0.001 0.000 0.328 244 F C 1.329 176.745 175.800 -0.640 0.000 1.098 244 F CA 0.387 57.957 58.000 -0.717 0.000 1.172 244 F CB -0.689 37.589 39.000 -1.203 0.000 1.072 244 F HN 0.310 nan 8.300 nan 0.000 0.555 245 G N 0.000 108.568 108.800 -0.387 0.000 5.446 245 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 245 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 245 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925