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_A 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 0.000 176.306 176.300 0.011 0.000 1.140 -2 M CA 0.000 55.303 55.300 0.004 0.000 0.988 -2 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 -1 D N 3.100 123.497 120.400 -0.004 0.000 2.483 -1 D HA 0.366 5.008 4.640 0.002 0.000 0.281 -1 D C -2.382 173.894 176.300 -0.041 0.000 1.174 -1 D CA -0.864 53.136 54.000 -0.000 0.000 0.938 -1 D CB 0.916 41.709 40.800 -0.012 0.000 1.002 -1 D HN 0.246 nan 8.370 nan 0.000 0.501 0 P HA 0.061 nan 4.420 nan 0.000 0.271 0 P C -0.062 176.976 177.300 -0.437 0.000 1.218 0 P CA -0.346 62.595 63.100 -0.264 0.000 0.780 0 P CB 1.259 32.748 31.700 -0.351 0.000 0.901 1 M N 3.393 122.736 119.600 -0.429 0.000 2.180 1 M HA 0.259 4.740 4.480 0.002 0.000 0.358 1 M C -1.237 174.704 176.300 -0.599 0.000 1.233 1 M CA -0.223 54.870 55.300 -0.345 0.000 1.114 1 M CB 0.168 32.673 32.600 -0.158 0.000 1.594 1 M HN 0.257 nan 8.290 nan 0.000 0.467 2 Y N 4.517 124.728 120.300 -0.148 0.000 2.364 2 Y HA 0.462 5.013 4.550 0.002 0.000 0.340 2 Y C -0.711 175.166 175.900 -0.038 0.000 0.975 2 Y CA -0.949 57.002 58.100 -0.249 0.000 1.089 2 Y CB 1.442 39.603 38.460 -0.498 0.000 1.192 2 Y HN 0.560 nan 8.280 nan 0.000 0.454 3 L N 5.163 126.451 121.223 0.109 0.000 2.276 3 L HA 0.548 4.889 4.340 0.002 0.000 0.286 3 L C -1.318 175.712 176.870 0.266 0.000 1.061 3 L CA -0.258 54.686 54.840 0.173 0.000 0.807 3 L CB 0.247 42.348 42.059 0.070 0.000 1.177 3 L HN 0.545 nan 8.230 nan 0.000 0.429 4 L N 6.155 127.544 121.223 0.276 0.000 2.333 4 L HA 0.660 5.001 4.340 0.002 0.000 0.280 4 L C -0.873 176.045 176.870 0.079 0.000 1.004 4 L CA -0.791 54.181 54.840 0.220 0.000 0.820 4 L CB 1.853 44.070 42.059 0.263 0.000 1.247 4 L HN 0.289 nan 8.230 nan 0.000 0.416 5 V N 1.079 120.969 119.914 -0.040 0.000 2.540 5 V HA 0.378 4.499 4.120 0.002 0.000 0.302 5 V C -0.965 174.995 176.094 -0.223 0.000 1.035 5 V CA -0.464 61.686 62.300 -0.249 0.000 0.873 5 V CB 2.106 33.755 31.823 -0.289 0.000 0.992 5 V HN 0.686 nan 8.190 nan 0.000 0.428 6 D N 3.544 123.776 120.400 -0.280 0.000 2.446 6 D HA 0.361 5.002 4.640 0.002 0.000 0.251 6 D C -0.673 175.512 176.300 -0.191 0.000 1.137 6 D CA -0.253 53.638 54.000 -0.181 0.000 0.890 6 D CB 1.594 42.312 40.800 -0.136 0.000 1.071 6 D HN 0.261 nan 8.370 nan 0.000 0.528 7 V N 3.852 123.685 119.914 -0.134 0.000 2.387 7 V HA 0.615 4.736 4.120 0.002 0.000 0.260 7 V C 1.289 177.354 176.094 -0.048 0.000 1.054 7 V CA -0.241 62.007 62.300 -0.086 0.000 0.967 7 V CB 0.708 32.523 31.823 -0.013 0.000 1.036 7 V HN 0.564 nan 8.190 nan 0.000 0.481 8 G N 3.057 111.831 108.800 -0.043 0.000 2.521 8 G HA2 0.250 4.211 3.960 0.002 0.000 0.323 8 G HA3 0.250 4.211 3.960 0.002 0.000 0.323 8 G C 0.663 175.536 174.900 -0.046 0.000 1.211 8 G CA -0.584 44.495 45.100 -0.036 0.000 0.979 8 G HN 0.505 nan 8.290 nan 0.000 0.490 9 N N -0.750 117.917 118.700 -0.056 0.000 2.223 9 N HA -0.140 4.601 4.740 0.002 0.000 0.185 9 N C 2.214 177.654 175.510 -0.116 0.000 1.016 9 N CA 2.031 55.038 53.050 -0.072 0.000 0.863 9 N CB 0.120 38.572 38.487 -0.059 0.000 0.983 9 N HN 0.636 nan 8.380 nan 0.000 0.429 10 T N -3.084 111.364 114.554 -0.177 0.000 3.056 10 T HA 0.132 4.483 4.350 0.002 0.000 0.241 10 T C 0.568 174.981 174.700 -0.478 0.000 1.006 10 T CA 0.128 62.008 62.100 -0.366 0.000 1.115 10 T CB 0.173 68.747 68.868 -0.489 0.000 0.939 10 T HN 0.124 nan 8.240 nan 0.000 0.462 11 H N 0.253 119.307 119.070 -0.026 0.000 2.747 11 H HA 0.760 5.317 4.556 0.002 0.000 0.371 11 H C -1.120 174.197 175.328 -0.019 0.000 1.161 11 H CA -0.844 55.198 56.048 -0.010 0.000 1.167 11 H CB 2.174 31.929 29.762 -0.012 0.000 1.732 11 H HN 0.064 nan 8.280 nan 0.000 0.544 12 S N 1.460 117.250 115.700 0.149 0.000 2.552 12 S HA 0.322 4.793 4.470 0.002 0.000 0.314 12 S C -0.616 173.946 174.600 -0.062 0.000 1.099 12 S CA -0.766 57.417 58.200 -0.029 0.000 1.070 12 S CB 1.215 64.398 63.200 -0.027 0.000 0.998 12 S HN 0.279 nan 8.310 nan 0.000 0.474 13 V N 4.419 124.213 119.914 -0.200 0.000 2.465 13 V HA 0.476 4.598 4.120 0.002 0.000 0.279 13 V C -0.912 174.999 176.094 -0.304 0.000 1.045 13 V CA -0.287 61.949 62.300 -0.107 0.000 0.938 13 V CB 0.369 32.149 31.823 -0.071 0.000 0.986 13 V HN 0.768 nan 8.190 nan 0.000 0.467 14 F N 2.933 122.966 119.950 0.139 0.000 2.477 14 F HA 0.611 5.139 4.527 0.003 0.000 0.335 14 F C 0.342 176.335 175.800 0.320 0.000 1.130 14 F CA -0.197 57.916 58.000 0.188 0.000 0.948 14 F CB 2.048 41.140 39.000 0.154 0.000 1.154 14 F HN 0.437 nan 8.300 nan 0.000 0.439 15 S N 4.550 120.486 115.700 0.394 0.000 2.536 15 S HA 0.837 5.308 4.470 0.002 0.000 0.287 15 S C -0.826 174.018 174.600 0.406 0.000 1.101 15 S CA -0.626 57.800 58.200 0.377 0.000 0.950 15 S CB 0.932 64.260 63.200 0.214 0.000 1.056 15 S HN 0.552 nan 8.310 nan 0.000 0.481 16 I N 1.275 122.095 120.570 0.418 0.000 2.530 16 I HA 0.849 5.020 4.170 0.002 0.000 0.297 16 I C -0.265 175.969 176.117 0.195 0.000 1.011 16 I CA -0.426 61.059 61.300 0.308 0.000 1.107 16 I CB 2.143 40.321 38.000 0.297 0.000 1.285 16 I HN 0.518 nan 8.210 nan 0.000 0.436 17 T N 2.299 116.922 114.554 0.115 0.000 2.868 17 T HA 0.415 4.766 4.350 0.002 0.000 0.306 17 T C -0.219 174.463 174.700 -0.030 0.000 1.224 17 T CA -0.336 61.709 62.100 -0.093 0.000 1.012 17 T CB 2.031 70.637 68.868 -0.436 0.000 1.221 17 T HN 0.879 nan 8.240 nan 0.000 0.499 18 E N 0.349 120.483 120.200 -0.109 0.000 2.601 18 E HA 0.152 4.503 4.350 0.002 0.000 0.219 18 E C -0.229 176.343 176.600 -0.047 0.000 0.964 18 E CA 0.096 56.473 56.400 -0.039 0.000 1.050 18 E CB 0.721 30.386 29.700 -0.057 0.000 1.068 18 E HN 0.691 nan 8.360 nan 0.000 0.496 19 D N -1.554 118.732 120.400 -0.190 0.000 2.410 19 D HA 0.087 4.728 4.640 0.002 0.000 0.275 19 D C 1.219 177.261 176.300 -0.431 0.000 1.152 19 D CA 0.444 54.321 54.000 -0.206 0.000 0.825 19 D CB 0.127 40.815 40.800 -0.186 0.000 1.312 19 D HN 0.067 nan 8.370 nan 0.000 0.532 20 G N 0.865 109.145 108.800 -0.867 0.000 2.160 20 G HA2 -0.374 3.587 3.960 0.002 0.000 0.251 20 G HA3 -0.374 3.587 3.960 0.002 0.000 0.251 20 G C 0.794 175.172 174.900 -0.871 0.000 1.008 20 G CA 0.929 45.103 45.100 -1.543 0.000 0.724 20 G HN 0.485 nan 8.290 nan 0.000 0.514 21 K N -1.355 118.562 120.400 -0.805 0.000 2.556 21 K HA 0.190 4.512 4.320 0.002 0.000 0.201 21 K C 0.793 177.149 176.600 -0.407 0.000 1.423 21 K CA 0.944 56.994 56.287 -0.396 0.000 1.010 21 K CB 0.811 33.179 32.500 -0.221 0.000 1.409 21 K HN 0.511 nan 8.250 nan 0.000 0.538 22 T N -0.617 113.568 114.554 -0.615 0.000 2.792 22 T HA 0.648 4.999 4.350 0.002 0.000 0.280 22 T C -0.650 173.703 174.700 -0.578 0.000 0.990 22 T CA -0.670 61.198 62.100 -0.388 0.000 0.960 22 T CB 0.712 69.459 68.868 -0.201 0.000 0.939 22 T HN -0.144 nan 8.240 nan 0.000 0.439 23 F N 1.217 121.113 119.950 -0.089 0.000 2.520 23 F HA 0.577 5.106 4.527 0.002 0.000 0.322 23 F C 0.790 176.516 175.800 -0.124 0.000 1.103 23 F CA -1.210 56.739 58.000 -0.085 0.000 0.926 23 F CB 2.093 41.047 39.000 -0.075 0.000 1.154 23 F HN 0.362 nan 8.300 nan 0.000 0.453 24 R N 3.013 123.520 120.500 0.011 0.000 2.265 24 R HA 0.604 4.945 4.340 0.002 0.000 0.319 24 R C -0.384 175.682 176.300 -0.389 0.000 1.006 24 R CA -0.812 55.139 56.100 -0.249 0.000 0.880 24 R CB 1.442 31.590 30.300 -0.253 0.000 1.077 24 R HN 0.748 nan 8.270 nan 0.000 0.454 25 R N 2.130 122.259 120.500 -0.619 0.000 2.807 25 R HA 0.518 4.859 4.340 0.002 0.000 0.276 25 R C -1.110 174.812 176.300 -0.630 0.000 0.979 25 R CA -0.879 54.978 56.100 -0.405 0.000 0.928 25 R CB 1.924 32.145 30.300 -0.131 0.000 1.191 25 R HN 0.443 nan 8.270 nan 0.000 0.471 26 W N 0.741 122.094 121.300 0.088 0.000 3.029 26 W HA 0.545 5.206 4.660 0.001 0.000 0.339 26 W C -0.468 176.118 176.519 0.113 0.000 1.198 26 W CA -1.011 56.378 57.345 0.073 0.000 1.148 26 W CB 2.545 32.039 29.460 0.056 0.000 1.451 26 W HN 0.480 nan 8.180 nan 0.000 0.564 27 R N 1.267 121.946 120.500 0.298 0.000 2.621 27 R HA 0.694 5.035 4.340 0.002 0.000 0.284 27 R C -1.403 174.993 176.300 0.160 0.000 0.998 27 R CA -0.429 55.787 56.100 0.192 0.000 0.895 27 R CB 1.897 32.206 30.300 0.014 0.000 1.195 27 R HN 0.466 nan 8.270 nan 0.000 0.450 28 L N 1.842 123.201 121.223 0.226 0.000 2.371 28 L HA 0.502 4.843 4.340 0.002 0.000 0.262 28 L C -0.057 176.958 176.870 0.241 0.000 1.006 28 L CA -1.100 53.840 54.840 0.166 0.000 0.818 28 L CB 2.318 44.469 42.059 0.152 0.000 1.354 28 L HN 0.766 nan 8.230 nan 0.000 0.415 29 S N -0.736 115.089 115.700 0.207 0.000 2.568 29 S HA 0.056 4.527 4.470 0.002 0.000 0.282 29 S C 0.832 175.515 174.600 0.139 0.000 1.338 29 S CA -0.208 58.121 58.200 0.215 0.000 1.045 29 S CB 1.141 64.405 63.200 0.107 0.000 0.873 29 S HN 0.674 nan 8.310 nan 0.000 0.516 30 T N 1.866 116.457 114.554 0.061 0.000 2.737 30 T HA 0.248 4.599 4.350 0.002 0.000 0.265 30 T C 1.113 175.842 174.700 0.047 0.000 1.038 30 T CA 1.147 63.279 62.100 0.053 0.000 1.144 30 T CB -1.291 67.572 68.868 -0.008 0.000 0.866 30 T HN 1.767 nan 8.240 nan 0.000 0.434 31 G N 1.224 110.030 108.800 0.008 0.000 2.883 31 G HA2 -0.161 3.801 3.960 0.002 0.000 0.219 31 G HA3 -0.161 3.801 3.960 0.002 0.000 0.219 31 G C 0.809 175.683 174.900 -0.043 0.000 0.908 31 G CA 0.124 45.233 45.100 0.015 0.000 0.978 31 G HN 0.451 nan 8.290 nan 0.000 0.365 32 V N 3.154 122.962 119.914 -0.176 0.000 2.233 32 V HA -0.191 3.930 4.120 0.002 0.000 0.252 32 V C 2.220 178.084 176.094 -0.383 0.000 1.063 32 V CA 2.948 65.007 62.300 -0.403 0.000 1.032 32 V CB -0.429 30.940 31.823 -0.756 0.000 0.645 32 V HN 0.912 nan 8.190 nan 0.000 0.446 33 F N 0.700 120.676 119.950 0.043 0.000 2.645 33 F HA 0.393 4.922 4.527 0.003 0.000 0.300 33 F C 1.100 176.929 175.800 0.049 0.000 1.115 33 F CA -0.127 57.899 58.000 0.042 0.000 1.355 33 F CB -0.585 38.437 39.000 0.036 0.000 1.026 33 F HN 0.279 nan 8.300 nan 0.000 0.536 34 Q N 1.921 121.819 119.800 0.162 0.000 2.364 34 Q HA 0.196 4.537 4.340 0.002 0.000 0.267 34 Q C 0.405 176.475 176.000 0.116 0.000 0.999 34 Q CA 0.033 55.914 55.803 0.130 0.000 0.886 34 Q CB 0.969 29.773 28.738 0.111 0.000 1.243 34 Q HN 0.366 nan 8.270 nan 0.000 0.415 35 T N -0.593 114.019 114.554 0.097 0.000 2.937 35 T HA 0.187 4.538 4.350 0.002 0.000 0.283 35 T C 1.090 175.871 174.700 0.134 0.000 1.012 35 T CA -0.324 61.843 62.100 0.112 0.000 0.997 35 T CB 1.203 70.130 68.868 0.099 0.000 1.136 35 T HN 0.760 nan 8.240 nan 0.000 0.551 36 E N 0.864 121.186 120.200 0.204 0.000 2.110 36 E HA -0.202 4.150 4.350 0.002 0.000 0.193 36 E C 0.875 177.732 176.600 0.429 0.000 0.988 36 E CA 1.505 58.119 56.400 0.356 0.000 0.804 36 E CB -0.582 29.357 29.700 0.398 0.000 0.745 36 E HN 0.705 nan 8.360 nan 0.000 0.458 37 D N 1.299 121.880 120.400 0.300 0.000 2.144 37 D HA -0.129 4.512 4.640 0.002 0.000 0.200 37 D C 1.911 178.285 176.300 0.122 0.000 0.978 37 D CA 1.089 55.249 54.000 0.268 0.000 0.833 37 D CB -0.228 40.673 40.800 0.167 0.000 0.961 37 D HN 0.411 nan 8.370 nan 0.000 0.470 38 E N 0.106 120.313 120.200 0.011 0.000 2.031 38 E HA -0.172 4.179 4.350 0.002 0.000 0.193 38 E C 2.074 178.438 176.600 -0.394 0.000 0.994 38 E CA 0.495 56.770 56.400 -0.210 0.000 0.800 38 E CB -0.050 29.554 29.700 -0.161 0.000 0.752 38 E HN 0.026 nan 8.360 nan 0.000 0.447 39 L N 0.366 121.473 121.223 -0.192 0.000 2.012 39 L HA -0.160 4.181 4.340 0.002 0.000 0.210 39 L C 2.084 178.805 176.870 -0.248 0.000 1.073 39 L CA 1.776 56.461 54.840 -0.259 0.000 0.748 39 L CB -0.834 41.046 42.059 -0.298 0.000 0.891 39 L HN 0.247 nan 8.230 nan 0.000 0.431 40 F N -0.560 119.310 119.950 -0.132 0.000 2.126 40 F HA -0.243 4.285 4.527 0.001 0.000 0.299 40 F C 2.794 178.492 175.800 -0.170 0.000 1.096 40 F CA 1.874 59.803 58.000 -0.118 0.000 1.255 40 F CB -0.640 37.996 39.000 -0.606 0.000 0.997 40 F HN 0.208 nan 8.300 nan 0.000 0.479 41 S N -0.834 114.814 115.700 -0.086 0.000 2.382 41 S HA -0.254 4.217 4.470 0.002 0.000 0.228 41 S C 1.947 176.464 174.600 -0.139 0.000 1.027 41 S CA 1.804 59.921 58.200 -0.138 0.000 0.991 41 S CB -0.717 62.431 63.200 -0.088 0.000 0.823 41 S HN 0.691 nan 8.310 nan 0.000 0.469 42 H N 0.021 118.983 119.070 -0.180 0.000 2.389 42 H HA 0.097 4.654 4.556 0.002 0.000 0.299 42 H C 1.983 177.121 175.328 -0.316 0.000 1.081 42 H CA 1.415 57.338 56.048 -0.209 0.000 1.345 42 H CB -0.002 29.640 29.762 -0.201 0.000 1.393 42 H HN 0.309 nan 8.280 nan 0.000 0.520 43 L N -0.474 120.561 121.223 -0.313 0.000 2.240 43 L HA -0.106 4.235 4.340 0.002 0.000 0.211 43 L C 2.391 178.971 176.870 -0.483 0.000 1.106 43 L CA 0.560 55.113 54.840 -0.478 0.000 0.793 43 L CB -0.275 41.471 42.059 -0.521 0.000 0.927 43 L HN 0.349 nan 8.230 nan 0.000 0.446 44 H N 1.561 120.272 119.070 -0.598 0.000 2.265 44 H HA -0.145 4.412 4.556 0.002 0.000 0.295 44 H C -0.664 174.453 175.328 -0.352 0.000 1.084 44 H CA 2.330 58.029 56.048 -0.582 0.000 1.261 44 H CB -0.813 28.570 29.762 -0.632 0.000 1.360 44 H HN 0.113 nan 8.280 nan 0.000 0.487 45 P HA -0.034 nan 4.420 nan 0.000 0.241 45 P C 1.123 178.280 177.300 -0.240 0.000 1.191 45 P CA 0.860 63.828 63.100 -0.220 0.000 0.771 45 P CB 0.253 31.911 31.700 -0.070 0.000 0.929 46 L N -1.321 119.684 121.223 -0.363 0.000 2.130 46 L HA -0.008 4.333 4.340 0.002 0.000 0.200 46 L C 2.281 178.782 176.870 -0.614 0.000 1.075 46 L CA 0.750 55.295 54.840 -0.492 0.000 0.768 46 L CB -0.964 40.575 42.059 -0.866 0.000 0.933 46 L HN -0.111 nan 8.230 nan 0.000 0.451 47 L N -0.308 120.453 121.223 -0.771 0.000 2.179 47 L HA 0.108 4.449 4.340 0.002 0.000 0.208 47 L C 1.609 178.317 176.870 -0.270 0.000 1.096 47 L CA 1.390 55.874 54.840 -0.593 0.000 0.779 47 L CB -1.121 40.623 42.059 -0.525 0.000 0.922 47 L HN 0.413 nan 8.230 nan 0.000 0.443 48 G N -0.308 108.296 108.800 -0.326 0.000 2.583 48 G HA2 -0.427 3.535 3.960 0.002 0.000 0.292 48 G HA3 -0.427 3.535 3.960 0.002 0.000 0.292 48 G C 0.789 175.574 174.900 -0.191 0.000 1.203 48 G CA 0.452 45.392 45.100 -0.266 0.000 0.987 48 G HN 0.227 nan 8.290 nan 0.000 0.554 49 D N 0.937 121.277 120.400 -0.100 0.000 2.182 49 D HA 0.093 4.734 4.640 0.002 0.000 0.201 49 D C 2.759 179.049 176.300 -0.018 0.000 0.986 49 D CA 2.102 56.075 54.000 -0.046 0.000 0.847 49 D CB -0.802 39.985 40.800 -0.021 0.000 0.942 49 D HN 0.878 nan 8.370 nan 0.000 0.467 50 A N 0.590 123.401 122.820 -0.014 0.000 2.032 50 A HA -0.234 4.087 4.320 0.002 0.000 0.221 50 A C 2.110 179.714 177.584 0.035 0.000 1.165 50 A CA 1.662 53.709 52.037 0.017 0.000 0.645 50 A CB -0.593 18.436 19.000 0.048 0.000 0.807 50 A HN 0.214 nan 8.150 nan 0.000 0.453 51 M N 0.881 120.492 119.600 0.018 0.000 2.082 51 M HA -0.224 4.257 4.480 0.002 0.000 0.258 51 M C 2.062 178.521 176.300 0.265 0.000 1.069 51 M CA 2.359 57.733 55.300 0.124 0.000 1.102 51 M CB -0.322 32.304 32.600 0.043 0.000 1.336 51 M HN 0.563 nan 8.290 nan 0.000 0.404 52 R N -0.863 119.730 120.500 0.156 0.000 2.313 52 R HA 0.027 4.368 4.340 0.002 0.000 0.199 52 R C 1.123 177.502 176.300 0.132 0.000 0.958 52 R CA 0.954 57.146 56.100 0.154 0.000 1.047 52 R CB -0.688 29.660 30.300 0.080 0.000 0.955 52 R HN 0.518 nan 8.270 nan 0.000 0.481 53 E N 1.231 121.487 120.200 0.093 0.000 2.435 53 E HA 0.109 4.460 4.350 0.002 0.000 0.195 53 E C 0.123 176.716 176.600 -0.013 0.000 1.029 53 E CA -0.043 56.373 56.400 0.027 0.000 0.865 53 E CB 0.152 29.850 29.700 -0.004 0.000 0.833 53 E HN 0.319 nan 8.360 nan 0.000 0.510 54 I N 2.309 122.900 120.570 0.036 0.000 2.587 54 I HA -0.084 4.087 4.170 0.002 0.000 0.284 54 I C 1.254 177.296 176.117 -0.126 0.000 1.134 54 I CA 0.414 61.640 61.300 -0.123 0.000 1.410 54 I CB 0.524 38.332 38.000 -0.320 0.000 1.392 54 I HN -0.145 nan 8.210 nan 0.000 0.545 55 K N 4.641 124.873 120.400 -0.281 0.000 2.380 55 K HA 0.334 4.655 4.320 0.002 0.000 0.198 55 K C 0.425 176.926 176.600 -0.165 0.000 1.070 55 K CA 0.025 56.180 56.287 -0.220 0.000 1.040 55 K CB 1.354 33.673 32.500 -0.302 0.000 0.903 55 K HN 0.763 nan 8.250 nan 0.000 0.549 56 G N 0.915 109.588 108.800 -0.211 0.000 2.746 56 G HA2 0.605 4.566 3.960 0.002 0.000 0.297 56 G HA3 0.605 4.566 3.960 0.002 0.000 0.297 56 G C -1.361 173.642 174.900 0.172 0.000 1.426 56 G CA -0.580 44.571 45.100 0.084 0.000 0.989 56 G HN -0.014 nan 8.290 nan 0.000 0.520 57 I N 1.576 122.347 120.570 0.336 0.000 2.410 57 I HA 0.547 4.718 4.170 0.002 0.000 0.286 57 I C 0.503 176.771 176.117 0.252 0.000 1.009 57 I CA -0.696 60.750 61.300 0.244 0.000 1.111 57 I CB 2.304 40.331 38.000 0.044 0.000 1.262 57 I HN 0.582 nan 8.210 nan 0.000 0.443 58 G N 5.619 114.581 108.800 0.271 0.000 2.470 58 G HA2 0.684 4.645 3.960 0.002 0.000 0.320 58 G HA3 0.684 4.645 3.960 0.002 0.000 0.320 58 G C -1.127 173.709 174.900 -0.107 0.000 1.245 58 G CA -0.416 44.671 45.100 -0.023 0.000 0.935 58 G HN 0.321 nan 8.290 nan 0.000 0.476 59 V N 1.029 120.780 119.914 -0.272 0.000 2.577 59 V HA 0.745 4.866 4.120 0.002 0.000 0.303 59 V C 0.179 176.199 176.094 -0.123 0.000 1.042 59 V CA -0.988 61.147 62.300 -0.275 0.000 0.872 59 V CB 1.423 32.875 31.823 -0.618 0.000 0.998 59 V HN 1.123 nan 8.190 nan 0.000 0.423 60 A N 3.014 125.788 122.820 -0.077 0.000 2.292 60 A HA 0.887 5.209 4.320 0.002 0.000 0.319 60 A C -0.103 177.494 177.584 0.022 0.000 1.206 60 A CA -0.442 51.573 52.037 -0.038 0.000 0.835 60 A CB 1.468 20.413 19.000 -0.092 0.000 1.164 60 A HN 0.922 nan 8.150 nan 0.000 0.505 61 S N 1.114 116.859 115.700 0.075 0.000 2.575 61 S HA 0.460 4.931 4.470 0.002 0.000 0.278 61 S C -0.067 174.533 174.600 -0.000 0.000 1.139 61 S CA 0.041 58.286 58.200 0.075 0.000 0.954 61 S CB 1.447 64.784 63.200 0.227 0.000 1.054 61 S HN 1.715 nan 8.310 nan 0.000 0.483 62 V N 2.354 122.254 119.914 -0.023 0.000 3.214 62 V HA 0.537 4.658 4.120 0.002 0.000 0.330 62 V C -0.480 175.587 176.094 -0.045 0.000 1.403 62 V CA -0.198 62.075 62.300 -0.045 0.000 1.143 62 V CB 0.504 32.298 31.823 -0.048 0.000 1.098 62 V HN 0.518 nan 8.190 nan 0.000 0.463 63 V N 1.350 121.243 119.914 -0.035 0.000 2.320 63 V HA 0.378 4.499 4.120 0.002 0.000 0.268 63 V C -1.498 174.568 176.094 -0.048 0.000 1.021 63 V CA -1.100 61.175 62.300 -0.040 0.000 0.813 63 V CB 1.090 32.893 31.823 -0.032 0.000 1.054 63 V HN 0.202 nan 8.190 nan 0.000 0.444 64 P HA -0.205 nan 4.420 nan 0.000 0.216 64 P C 1.964 179.214 177.300 -0.084 0.000 1.154 64 P CA 2.131 65.166 63.100 -0.109 0.000 0.865 64 P CB 0.063 31.697 31.700 -0.110 0.000 0.789 65 T N -3.308 111.212 114.554 -0.057 0.000 2.849 65 T HA -0.219 4.132 4.350 0.002 0.000 0.270 65 T C 1.905 176.600 174.700 -0.009 0.000 1.066 65 T CA 1.252 63.330 62.100 -0.037 0.000 1.130 65 T CB -0.886 67.956 68.868 -0.043 0.000 0.864 65 T HN 0.030 nan 8.240 nan 0.000 0.481 66 Q N 1.108 120.909 119.800 0.003 0.000 2.435 66 Q HA 0.106 4.447 4.340 0.002 0.000 0.207 66 Q C 1.820 177.892 176.000 0.120 0.000 0.956 66 Q CA 0.646 56.482 55.803 0.055 0.000 0.917 66 Q CB -0.392 28.378 28.738 0.054 0.000 0.997 66 Q HN 0.539 nan 8.270 nan 0.000 0.497 67 N N -0.884 117.855 118.700 0.065 0.000 2.142 67 N HA -0.118 4.623 4.740 0.002 0.000 0.186 67 N C 1.567 177.195 175.510 0.197 0.000 1.023 67 N CA 1.843 54.951 53.050 0.097 0.000 0.852 67 N CB -0.663 37.606 38.487 -0.364 0.000 0.998 67 N HN 0.494 nan 8.380 nan 0.000 0.424 68 T N -1.592 113.023 114.554 0.102 0.000 2.915 68 T HA -0.026 4.325 4.350 0.002 0.000 0.269 68 T C 2.020 176.831 174.700 0.186 0.000 1.071 68 T CA 0.891 63.069 62.100 0.131 0.000 1.132 68 T CB -0.642 68.270 68.868 0.074 0.000 0.878 68 T HN -0.068 nan 8.240 nan 0.000 0.479 69 V N 1.961 121.988 119.914 0.188 0.000 2.307 69 V HA -0.075 4.046 4.120 0.002 0.000 0.245 69 V C 2.758 179.026 176.094 0.290 0.000 1.045 69 V CA 1.075 63.500 62.300 0.208 0.000 1.024 69 V CB -0.665 31.257 31.823 0.165 0.000 0.651 69 V HN 0.404 nan 8.190 nan 0.000 0.449 70 I N 0.434 121.199 120.570 0.324 0.000 2.226 70 I HA -0.223 3.948 4.170 0.002 0.000 0.245 70 I C 2.575 178.938 176.117 0.409 0.000 1.100 70 I CA 1.859 63.383 61.300 0.373 0.000 1.374 70 I CB -1.168 37.041 38.000 0.350 0.000 1.057 70 I HN 0.422 nan 8.210 nan 0.000 0.413 71 E N 1.352 121.807 120.200 0.425 0.000 2.058 71 E HA -0.204 4.147 4.350 0.002 0.000 0.194 71 E C 2.390 179.153 176.600 0.272 0.000 0.997 71 E CA 1.473 58.093 56.400 0.367 0.000 0.801 71 E CB -0.033 29.883 29.700 0.361 0.000 0.746 71 E HN 0.321 nan 8.360 nan 0.000 0.450 72 R N -1.011 119.643 120.500 0.257 0.000 2.090 72 R HA -0.058 4.283 4.340 0.002 0.000 0.228 72 R C 2.279 178.717 176.300 0.231 0.000 1.110 72 R CA 1.089 57.305 56.100 0.193 0.000 0.973 72 R CB -0.431 29.965 30.300 0.161 0.000 0.869 72 R HN 0.243 nan 8.270 nan 0.000 0.440 73 F N 1.606 121.688 119.950 0.219 0.000 2.095 73 F HA -0.236 4.292 4.527 0.001 0.000 0.298 73 F C 2.134 178.166 175.800 0.386 0.000 1.104 73 F CA 1.748 59.957 58.000 0.347 0.000 1.232 73 F CB -0.300 38.897 39.000 0.330 0.000 0.987 73 F HN -0.140 nan 8.300 nan 0.000 0.475 74 S N 0.364 116.238 115.700 0.290 0.000 2.356 74 S HA -0.218 4.253 4.470 0.002 0.000 0.223 74 S C 1.896 176.559 174.600 0.106 0.000 1.032 74 S CA 1.379 59.697 58.200 0.197 0.000 1.005 74 S CB -0.483 62.836 63.200 0.197 0.000 0.867 74 S HN 0.486 nan 8.310 nan 0.000 0.449 75 Q N 1.071 120.910 119.800 0.065 0.000 2.046 75 Q HA -0.043 4.298 4.340 0.002 0.000 0.200 75 Q C 2.277 178.142 176.000 -0.225 0.000 0.975 75 Q CA 1.102 56.896 55.803 -0.015 0.000 0.836 75 Q CB -0.375 28.385 28.738 0.036 0.000 0.896 75 Q HN 0.524 nan 8.270 nan 0.000 0.428 76 K N -0.118 120.114 120.400 -0.280 0.000 2.026 76 K HA -0.161 4.160 4.320 0.002 0.000 0.208 76 K C 1.630 177.675 176.600 -0.924 0.000 1.048 76 K CA 1.359 57.296 56.287 -0.582 0.000 0.929 76 K CB -0.009 32.100 32.500 -0.651 0.000 0.713 76 K HN 0.121 nan 8.250 nan 0.000 0.439 77 Y N -1.752 118.175 120.300 -0.622 0.000 2.497 77 Y HA 0.116 4.666 4.550 0.001 0.000 0.265 77 Y C 0.894 176.079 175.900 -1.190 0.000 1.111 77 Y CA 0.288 57.826 58.100 -0.937 0.000 1.288 77 Y CB 0.576 38.401 38.460 -1.057 0.000 1.082 77 Y HN 0.012 nan 8.280 nan 0.000 0.536 78 F N -2.912 116.833 119.950 -0.342 0.000 2.817 78 F HA 0.234 4.763 4.527 0.002 0.000 0.333 78 F C 0.114 175.870 175.800 -0.074 0.000 1.085 78 F CA -0.518 57.384 58.000 -0.163 0.000 1.170 78 F CB -0.239 38.708 39.000 -0.089 0.000 1.066 78 F HN -0.043 nan 8.300 nan 0.000 0.564 79 H N 0.749 119.854 119.070 0.058 0.000 2.820 79 H HA -0.168 4.389 4.556 0.002 0.000 0.295 79 H C -0.164 175.209 175.328 0.076 0.000 1.187 79 H CA 0.891 56.958 56.048 0.033 0.000 1.144 79 H CB -1.886 27.875 29.762 -0.002 0.000 1.354 79 H HN 0.416 nan 8.280 nan 0.000 0.395 80 I N -2.915 117.755 120.570 0.168 0.000 2.934 80 I HA 0.640 4.811 4.170 0.002 0.000 0.306 80 I C 0.166 176.359 176.117 0.127 0.000 1.110 80 I CA -1.059 60.329 61.300 0.147 0.000 1.019 80 I CB 2.516 40.604 38.000 0.147 0.000 1.227 80 I HN 0.081 nan 8.210 nan 0.000 0.434 81 S N 3.179 118.950 115.700 0.119 0.000 2.554 81 S HA 0.668 5.140 4.470 0.002 0.000 0.278 81 S C -2.499 172.142 174.600 0.070 0.000 1.242 81 S CA -1.153 57.119 58.200 0.121 0.000 1.051 81 S CB 0.862 64.147 63.200 0.141 0.000 0.986 81 S HN 0.614 nan 8.310 nan 0.000 0.502 82 P HA 0.378 nan 4.420 nan 0.000 0.274 82 P C -0.769 176.332 177.300 -0.331 0.000 1.231 82 P CA -0.567 62.395 63.100 -0.231 0.000 0.790 82 P CB 0.360 31.743 31.700 -0.528 0.000 0.951 83 I N 1.730 122.122 120.570 -0.298 0.000 2.342 83 I HA 0.218 4.389 4.170 0.002 0.000 0.291 83 I C -0.086 175.857 176.117 -0.291 0.000 1.010 83 I CA -0.446 60.734 61.300 -0.200 0.000 1.308 83 I CB 0.378 38.270 38.000 -0.180 0.000 1.400 83 I HN 0.241 nan 8.210 nan 0.000 0.488 84 W N 5.773 127.095 121.300 0.038 0.000 2.335 84 W HA 0.434 5.097 4.660 0.005 0.000 0.307 84 W C -0.272 176.146 176.519 -0.167 0.000 1.117 84 W CA -0.756 56.563 57.345 -0.042 0.000 1.228 84 W CB 0.929 30.366 29.460 -0.037 0.000 1.240 84 W HN 0.124 nan 8.180 nan 0.000 0.468 85 V N 6.406 126.204 119.914 -0.193 0.000 2.485 85 V HA 0.114 4.235 4.120 0.002 0.000 0.287 85 V C 0.454 176.194 176.094 -0.590 0.000 1.022 85 V CA -0.147 61.644 62.300 -0.847 0.000 1.067 85 V CB -0.322 31.125 31.823 -0.627 0.000 0.967 85 V HN 0.517 nan 8.190 nan 0.000 0.479 86 K N 3.963 123.900 120.400 -0.770 0.000 2.533 86 K HA 0.767 5.088 4.320 0.002 0.000 0.272 86 K C -0.791 175.576 176.600 -0.387 0.000 0.985 86 K CA -0.899 55.138 56.287 -0.416 0.000 0.876 86 K CB 2.111 34.486 32.500 -0.209 0.000 1.452 86 K HN 0.521 nan 8.250 nan 0.000 0.439 87 A N 1.853 124.352 122.820 -0.536 0.000 2.491 87 A HA 0.265 4.586 4.320 0.002 0.000 0.261 87 A C -0.166 177.147 177.584 -0.452 0.000 1.101 87 A CA 0.157 51.642 52.037 -0.919 0.000 0.772 87 A CB -0.401 17.661 19.000 -1.564 0.000 1.043 87 A HN 0.722 nan 8.150 nan 0.000 0.501 88 K N 2.382 122.737 120.400 -0.075 0.000 2.512 88 K HA 0.487 4.808 4.320 0.002 0.000 0.263 88 K C -0.976 175.845 176.600 0.369 0.000 0.966 88 K CA -1.126 55.233 56.287 0.120 0.000 0.851 88 K CB 0.942 33.543 32.500 0.168 0.000 1.395 88 K HN 0.404 nan 8.250 nan 0.000 0.440 89 N N -0.127 118.733 118.700 0.267 0.000 2.453 89 N HA 0.420 5.161 4.740 0.002 0.000 0.253 89 N C 0.420 176.038 175.510 0.180 0.000 1.252 89 N CA 1.182 54.387 53.050 0.258 0.000 0.917 89 N CB 1.110 39.695 38.487 0.162 0.000 1.117 89 N HN 0.961 nan 8.380 nan 0.000 0.442 90 G N -0.704 108.173 108.800 0.129 0.000 2.249 90 G HA2 -0.211 3.751 3.960 0.002 0.000 0.089 90 G HA3 -0.211 3.751 3.960 0.002 0.000 0.089 90 G C 1.081 176.003 174.900 0.038 0.000 1.206 90 G CA -0.094 45.048 45.100 0.070 0.000 1.190 90 G HN 0.674 nan 8.290 nan 0.000 0.454 91 C N 0.378 119.694 119.300 0.028 0.000 2.413 91 C HA 0.395 4.856 4.460 0.002 0.000 0.277 91 C C 1.409 176.365 174.990 -0.056 0.000 1.265 91 C CA 0.851 59.864 59.018 -0.008 0.000 1.752 91 C CB -1.552 26.186 27.740 -0.005 0.000 1.998 91 C HN 0.674 nan 8.230 nan 0.000 0.489 92 V N 2.355 122.211 119.914 -0.096 0.000 2.435 92 V HA 0.394 4.516 4.120 0.002 0.000 0.290 92 V C -0.233 175.585 176.094 -0.460 0.000 1.030 92 V CA -0.368 61.715 62.300 -0.361 0.000 0.881 92 V CB 1.427 32.837 31.823 -0.689 0.000 0.983 92 V HN 0.278 nan 8.190 nan 0.000 0.445 93 K N 3.299 123.457 120.400 -0.403 0.000 2.201 93 K HA 0.305 4.626 4.320 0.002 0.000 0.278 93 K C -1.082 175.296 176.600 -0.371 0.000 1.027 93 K CA -0.107 56.023 56.287 -0.261 0.000 0.909 93 K CB 1.250 33.692 32.500 -0.096 0.000 1.062 93 K HN 0.660 nan 8.250 nan 0.000 0.465 94 W N 2.540 123.899 121.300 0.100 0.000 2.253 94 W HA 0.201 4.862 4.660 0.002 0.000 0.348 94 W C 0.745 177.329 176.519 0.109 0.000 0.920 94 W CA -0.652 56.779 57.345 0.144 0.000 1.518 94 W CB 0.179 29.706 29.460 0.113 0.000 1.446 94 W HN 0.440 nan 8.180 nan 0.000 0.361 95 N N 3.292 122.118 118.700 0.209 0.000 3.250 95 N HA 0.161 4.902 4.740 0.002 0.000 0.307 95 N C -0.856 174.708 175.510 0.090 0.000 1.355 95 N CA -0.110 53.005 53.050 0.109 0.000 1.192 95 N CB -0.080 38.423 38.487 0.027 0.000 1.478 95 N HN 0.158 nan 8.380 nan 0.000 0.543 96 V N -2.304 117.706 119.914 0.160 0.000 3.141 96 V HA 0.502 4.623 4.120 0.002 0.000 0.312 96 V C 1.147 177.301 176.094 0.101 0.000 1.157 96 V CA -0.942 61.429 62.300 0.117 0.000 1.041 96 V CB 1.832 33.760 31.823 0.175 0.000 1.071 96 V HN -0.028 nan 8.190 nan 0.000 0.441 97 K N 0.464 120.904 120.400 0.068 0.000 2.026 97 K HA -0.026 4.295 4.320 0.002 0.000 0.208 97 K C 0.369 176.997 176.600 0.046 0.000 1.048 97 K CA 1.775 58.091 56.287 0.049 0.000 0.929 97 K CB -0.109 32.410 32.500 0.032 0.000 0.713 97 K HN 0.690 nan 8.250 nan 0.000 0.439 98 N N 0.111 118.838 118.700 0.044 0.000 2.664 98 N HA 0.169 4.910 4.740 0.002 0.000 0.257 98 N C -2.471 173.042 175.510 0.005 0.000 1.108 98 N CA -1.982 51.079 53.050 0.019 0.000 0.822 98 N CB 1.507 39.995 38.487 0.000 0.000 1.199 98 N HN -0.241 nan 8.380 nan 0.000 0.529 99 P HA -0.105 nan 4.420 nan 0.000 0.219 99 P C 1.168 178.329 177.300 -0.231 0.000 1.146 99 P CA 1.030 64.072 63.100 -0.097 0.000 0.808 99 P CB 0.273 31.903 31.700 -0.117 0.000 0.779 100 S N -0.976 114.625 115.700 -0.166 0.000 2.515 100 S HA -0.074 4.398 4.470 0.002 0.000 0.231 100 S C 1.695 176.208 174.600 -0.146 0.000 0.987 100 S CA 0.744 58.840 58.200 -0.174 0.000 0.936 100 S CB -0.813 62.313 63.200 -0.122 0.000 0.766 100 S HN 0.219 nan 8.310 nan 0.000 0.528 101 E N 0.812 120.948 120.200 -0.106 0.000 2.447 101 E HA 0.143 4.495 4.350 0.002 0.000 0.195 101 E C 0.590 177.142 176.600 -0.079 0.000 1.028 101 E CA 0.099 56.452 56.400 -0.078 0.000 0.876 101 E CB 0.697 30.372 29.700 -0.041 0.000 0.885 101 E HN 0.531 nan 8.360 nan 0.000 0.500 102 V N 0.576 120.428 119.914 -0.104 0.000 2.637 102 V HA 0.329 4.450 4.120 0.002 0.000 0.296 102 V C 0.530 176.538 176.094 -0.144 0.000 1.046 102 V CA -0.334 61.910 62.300 -0.094 0.000 1.066 102 V CB 0.877 32.666 31.823 -0.056 0.000 0.968 102 V HN 0.116 nan 8.190 nan 0.000 0.483 103 G N 4.242 112.982 108.800 -0.099 0.000 2.353 103 G HA2 0.365 4.326 3.960 0.002 0.000 0.239 103 G HA3 0.365 4.326 3.960 0.002 0.000 0.239 103 G C 1.014 175.831 174.900 -0.137 0.000 1.295 103 G CA 0.095 45.134 45.100 -0.101 0.000 0.884 103 G HN 1.749 nan 8.290 nan 0.000 0.537 104 A N 2.202 124.940 122.820 -0.137 0.000 1.978 104 A HA -0.125 4.196 4.320 0.002 0.000 0.220 104 A C 2.149 179.651 177.584 -0.136 0.000 1.170 104 A CA 2.123 54.062 52.037 -0.162 0.000 0.636 104 A CB -0.304 18.621 19.000 -0.125 0.000 0.810 104 A HN 0.737 nan 8.150 nan 0.000 0.448 105 D N 0.080 120.422 120.400 -0.096 0.000 2.144 105 D HA -0.212 4.429 4.640 0.002 0.000 0.199 105 D C 1.878 178.139 176.300 -0.066 0.000 0.984 105 D CA 1.515 55.470 54.000 -0.075 0.000 0.834 105 D CB -0.638 40.125 40.800 -0.061 0.000 0.955 105 D HN 0.554 nan 8.370 nan 0.000 0.465 106 R N 0.570 121.025 120.500 -0.074 0.000 2.066 106 R HA 0.008 4.349 4.340 0.002 0.000 0.232 106 R C 2.689 178.943 176.300 -0.076 0.000 1.131 106 R CA 0.976 57.033 56.100 -0.070 0.000 0.955 106 R CB -0.613 29.643 30.300 -0.074 0.000 0.851 106 R HN 0.079 nan 8.270 nan 0.000 0.432 107 V N 1.613 121.463 119.914 -0.107 0.000 2.250 107 V HA -0.329 3.792 4.120 0.002 0.000 0.250 107 V C 2.536 178.665 176.094 0.059 0.000 1.060 107 V CA 2.166 64.458 62.300 -0.013 0.000 1.030 107 V CB -0.909 30.775 31.823 -0.233 0.000 0.643 107 V HN 0.460 nan 8.190 nan 0.000 0.445 108 A N 0.244 123.047 122.820 -0.028 0.000 1.883 108 A HA -0.261 4.060 4.320 0.002 0.000 0.217 108 A C 2.076 179.704 177.584 0.073 0.000 1.186 108 A CA 2.180 54.226 52.037 0.015 0.000 0.624 108 A CB -0.779 18.200 19.000 -0.036 0.000 0.822 108 A HN 0.595 nan 8.150 nan 0.000 0.444 109 N N 0.150 118.876 118.700 0.043 0.000 2.061 109 N HA -0.142 4.599 4.740 0.002 0.000 0.193 109 N C 1.708 177.297 175.510 0.132 0.000 1.030 109 N CA 1.726 54.819 53.050 0.071 0.000 0.856 109 N CB -0.673 37.829 38.487 0.025 0.000 1.023 109 N HN 0.278 nan 8.380 nan 0.000 0.424 110 V N 0.585 120.554 119.914 0.093 0.000 2.307 110 V HA -0.144 3.977 4.120 0.002 0.000 0.245 110 V C 2.452 178.635 176.094 0.148 0.000 1.045 110 V CA 1.064 63.419 62.300 0.093 0.000 1.024 110 V CB -0.537 31.260 31.823 -0.043 0.000 0.651 110 V HN 0.057 nan 8.190 nan 0.000 0.449 111 V N 0.443 120.451 119.914 0.157 0.000 2.287 111 V HA -0.301 3.820 4.120 0.002 0.000 0.248 111 V C 2.758 178.944 176.094 0.153 0.000 1.053 111 V CA 2.198 64.599 62.300 0.168 0.000 1.027 111 V CB -1.203 30.770 31.823 0.250 0.000 0.646 111 V HN 0.564 nan 8.190 nan 0.000 0.447 112 A N -0.663 122.282 122.820 0.208 0.000 1.883 112 A HA -0.281 4.040 4.320 0.002 0.000 0.217 112 A C 2.131 179.829 177.584 0.191 0.000 1.186 112 A CA 2.259 54.434 52.037 0.230 0.000 0.624 112 A CB -0.797 18.351 19.000 0.247 0.000 0.822 112 A HN 0.525 nan 8.150 nan 0.000 0.444 113 F N 0.397 120.432 119.950 0.141 0.000 2.095 113 F HA -0.167 4.362 4.527 0.003 0.000 0.298 113 F C 2.312 178.174 175.800 0.104 0.000 1.104 113 F CA 2.104 60.224 58.000 0.201 0.000 1.232 113 F CB -0.186 38.891 39.000 0.130 0.000 0.987 113 F HN 0.035 nan 8.300 nan 0.000 0.475 114 V N 0.512 120.543 119.914 0.195 0.000 2.515 114 V HA -0.239 3.882 4.120 0.002 0.000 0.250 114 V C 2.345 178.386 176.094 -0.088 0.000 1.058 114 V CA 1.681 64.018 62.300 0.062 0.000 1.064 114 V CB -0.531 31.330 31.823 0.064 0.000 0.675 114 V HN 0.246 nan 8.190 nan 0.000 0.461 115 K N -0.236 120.077 120.400 -0.146 0.000 2.103 115 K HA -0.063 4.258 4.320 0.002 0.000 0.204 115 K C 1.899 178.310 176.600 -0.315 0.000 1.052 115 K CA 1.144 57.264 56.287 -0.277 0.000 0.945 115 K CB 0.052 32.226 32.500 -0.544 0.000 0.722 115 K HN 0.576 nan 8.250 nan 0.000 0.443 116 E N -1.243 118.735 120.200 -0.369 0.000 2.290 116 E HA 0.023 4.374 4.350 0.002 0.000 0.199 116 E C 1.426 177.589 176.600 -0.728 0.000 0.912 116 E CA 0.460 56.517 56.400 -0.572 0.000 0.924 116 E CB 0.240 29.490 29.700 -0.751 0.000 0.901 116 E HN 0.301 nan 8.360 nan 0.000 0.487 117 Y N 0.170 120.192 120.300 -0.463 0.000 2.535 117 Y HA 0.332 4.883 4.550 0.001 0.000 0.264 117 Y C 1.117 176.666 175.900 -0.585 0.000 1.087 117 Y CA 0.228 57.944 58.100 -0.639 0.000 1.285 117 Y CB 1.746 39.570 38.460 -1.059 0.000 1.200 117 Y HN 0.079 nan 8.280 nan 0.000 0.514 118 G N 0.031 108.595 108.800 -0.394 0.000 2.346 118 G HA2 -0.044 3.917 3.960 0.002 0.000 0.294 118 G HA3 -0.044 3.917 3.960 0.002 0.000 0.294 118 G C -0.300 174.649 174.900 0.081 0.000 1.294 118 G CA -0.734 44.299 45.100 -0.111 0.000 0.962 118 G HN -0.129 nan 8.290 nan 0.000 0.508 119 K N 0.062 120.532 120.400 0.117 0.000 2.400 119 K HA 0.107 4.429 4.320 0.002 0.000 0.194 119 K C 0.238 176.946 176.600 0.180 0.000 1.033 119 K CA 0.431 56.795 56.287 0.129 0.000 1.021 119 K CB 0.171 32.705 32.500 0.057 0.000 0.808 119 K HN 0.386 nan 8.250 nan 0.000 0.505 120 N N 0.619 119.478 118.700 0.265 0.000 2.346 120 N HA 0.411 5.152 4.740 0.002 0.000 0.289 120 N C -0.463 175.204 175.510 0.262 0.000 1.027 120 N CA -0.172 52.987 53.050 0.181 0.000 0.864 120 N CB 2.410 40.967 38.487 0.116 0.000 1.370 120 N HN 0.129 nan 8.380 nan 0.000 0.481 121 G N 0.762 109.524 108.800 -0.064 0.000 2.355 121 G HA2 0.393 4.354 3.960 0.002 0.000 0.296 121 G HA3 0.393 4.354 3.960 0.002 0.000 0.296 121 G C -1.737 172.878 174.900 -0.475 0.000 1.507 121 G CA -0.725 44.191 45.100 -0.306 0.000 0.823 121 G HN 0.363 nan 8.290 nan 0.000 0.569 122 I N 0.681 121.046 120.570 -0.343 0.000 2.406 122 I HA 0.463 4.634 4.170 0.002 0.000 0.290 122 I C -0.319 175.652 176.117 -0.244 0.000 0.999 122 I CA -0.725 60.419 61.300 -0.260 0.000 1.124 122 I CB 1.939 39.861 38.000 -0.131 0.000 1.289 122 I HN 0.258 nan 8.210 nan 0.000 0.441 123 I N 6.582 127.016 120.570 -0.227 0.000 2.336 123 I HA 0.371 4.542 4.170 0.002 0.000 0.292 123 I C -0.473 175.597 176.117 -0.077 0.000 0.991 123 I CA -0.604 60.607 61.300 -0.148 0.000 1.227 123 I CB 1.174 39.093 38.000 -0.135 0.000 1.366 123 I HN 0.299 nan 8.210 nan 0.000 0.466 124 I N 4.983 125.519 120.570 -0.057 0.000 2.355 124 I HA 0.309 4.480 4.170 0.002 0.000 0.288 124 I C -0.512 175.579 176.117 -0.044 0.000 0.999 124 I CA -0.287 60.988 61.300 -0.042 0.000 1.163 124 I CB 1.248 39.232 38.000 -0.026 0.000 1.316 124 I HN 0.516 nan 8.210 nan 0.000 0.454 125 D N 7.634 128.008 120.400 -0.044 0.000 2.414 125 D HA 0.414 5.056 4.640 0.002 0.000 0.232 125 D C -0.737 175.536 176.300 -0.045 0.000 1.070 125 D CA -0.411 53.562 54.000 -0.044 0.000 0.839 125 D CB 1.259 42.034 40.800 -0.042 0.000 1.079 125 D HN 0.343 nan 8.370 nan 0.000 0.521 126 M N 3.363 122.946 119.600 -0.028 0.000 2.152 126 M HA 0.455 4.936 4.480 0.002 0.000 0.354 126 M C 0.619 176.920 176.300 0.001 0.000 1.173 126 M CA -0.388 54.892 55.300 -0.033 0.000 1.110 126 M CB 1.656 34.265 32.600 0.014 0.000 1.366 126 M HN 0.404 nan 8.290 nan 0.000 0.415 127 G N 0.682 109.472 108.800 -0.018 0.000 3.264 127 G HA2 0.281 4.243 3.960 0.002 0.000 0.168 127 G HA3 0.281 4.243 3.960 0.002 0.000 0.168 127 G C 0.557 175.465 174.900 0.013 0.000 1.145 127 G CA -0.251 44.857 45.100 0.014 0.000 0.855 127 G HN 0.425 nan 8.290 nan 0.000 0.629 128 T N 1.084 115.647 114.554 0.014 0.000 2.665 128 T HA 0.130 4.481 4.350 0.002 0.000 0.268 128 T C 1.177 175.879 174.700 0.002 0.000 1.035 128 T CA 1.653 63.764 62.100 0.018 0.000 1.151 128 T CB -0.363 68.501 68.868 -0.008 0.000 0.862 128 T HN 0.804 nan 8.240 nan 0.000 0.438 129 A N 0.719 123.525 122.820 -0.023 0.000 2.311 129 A HA 0.637 4.958 4.320 0.002 0.000 0.334 129 A C -0.064 177.477 177.584 -0.071 0.000 1.139 129 A CA -0.624 51.387 52.037 -0.044 0.000 0.830 129 A CB 1.066 20.046 19.000 -0.033 0.000 1.234 129 A HN 0.180 nan 8.150 nan 0.000 0.483 130 T N 1.545 116.036 114.554 -0.105 0.000 2.794 130 T HA 0.567 4.918 4.350 0.002 0.000 0.280 130 T C -0.259 174.395 174.700 -0.077 0.000 0.987 130 T CA 0.081 62.108 62.100 -0.122 0.000 0.993 130 T CB 1.066 69.803 68.868 -0.218 0.000 0.939 130 T HN 0.587 nan 8.240 nan 0.000 0.449 131 T N 2.812 117.331 114.554 -0.057 0.000 2.829 131 T HA 0.586 4.937 4.350 0.002 0.000 0.280 131 T C -0.611 174.074 174.700 -0.026 0.000 0.999 131 T CA -0.458 61.624 62.100 -0.030 0.000 0.983 131 T CB 1.147 70.004 68.868 -0.018 0.000 0.968 131 T HN 0.314 nan 8.240 nan 0.000 0.446 132 V N 4.193 124.100 119.914 -0.013 0.000 2.409 132 V HA 0.488 4.609 4.120 0.002 0.000 0.291 132 V C -0.692 175.406 176.094 0.006 0.000 1.020 132 V CA -0.850 61.439 62.300 -0.018 0.000 0.848 132 V CB 1.814 33.621 31.823 -0.027 0.000 0.990 132 V HN 0.829 nan 8.190 nan 0.000 0.430 133 D N 3.846 124.249 120.400 0.005 0.000 2.505 133 D HA 0.471 5.112 4.640 0.002 0.000 0.249 133 D C -0.950 175.316 176.300 -0.057 0.000 1.082 133 D CA -0.385 53.665 54.000 0.083 0.000 0.839 133 D CB 3.018 43.949 40.800 0.219 0.000 1.317 133 D HN 0.382 nan 8.370 nan 0.000 0.497 134 L N 2.781 123.912 121.223 -0.155 0.000 2.287 134 L HA 0.417 4.758 4.340 0.002 0.000 0.287 134 L C -1.282 175.425 176.870 -0.271 0.000 1.022 134 L CA -0.518 54.155 54.840 -0.279 0.000 0.814 134 L CB 1.518 43.346 42.059 -0.387 0.000 1.217 134 L HN 0.095 nan 8.230 nan 0.000 0.420 135 V N 5.823 125.584 119.914 -0.254 0.000 2.409 135 V HA 0.617 4.739 4.120 0.002 0.000 0.291 135 V C -0.525 175.464 176.094 -0.176 0.000 1.020 135 V CA -0.656 61.535 62.300 -0.181 0.000 0.848 135 V CB 1.636 33.370 31.823 -0.147 0.000 0.990 135 V HN 0.521 nan 8.190 nan 0.000 0.430 136 V N 3.960 123.781 119.914 -0.156 0.000 2.525 136 V HA 0.467 4.588 4.120 0.002 0.000 0.299 136 V C 0.443 176.514 176.094 -0.037 0.000 1.034 136 V CA -0.784 61.456 62.300 -0.100 0.000 0.863 136 V CB 1.400 33.134 31.823 -0.148 0.000 0.999 136 V HN 0.975 nan 8.190 nan 0.000 0.423 137 N N 3.742 122.444 118.700 0.003 0.000 2.716 137 N HA -0.211 4.530 4.740 0.002 0.000 0.250 137 N C 1.120 176.624 175.510 -0.009 0.000 1.033 137 N CA 1.886 54.941 53.050 0.010 0.000 0.727 137 N CB -0.912 37.585 38.487 0.015 0.000 0.950 137 N HN 1.710 nan 8.380 nan 0.000 0.541 138 G N -2.050 106.743 108.800 -0.011 0.000 2.162 138 G HA2 -0.278 3.684 3.960 0.002 0.000 0.260 138 G HA3 -0.278 3.684 3.960 0.002 0.000 0.260 138 G C 0.022 174.859 174.900 -0.106 0.000 0.976 138 G CA 0.732 45.806 45.100 -0.042 0.000 0.655 138 G HN 1.208 nan 8.290 nan 0.000 0.533 139 S N -0.456 115.185 115.700 -0.098 0.000 2.449 139 S HA 0.594 5.065 4.470 0.002 0.000 0.310 139 S C -0.212 174.309 174.600 -0.132 0.000 1.096 139 S CA -0.718 57.405 58.200 -0.128 0.000 1.095 139 S CB 0.753 63.907 63.200 -0.078 0.000 1.007 139 S HN 0.888 nan 8.310 nan 0.000 0.474 140 Y N 4.236 124.347 120.300 -0.314 0.000 2.402 140 Y HA 0.326 4.874 4.550 -0.004 0.000 0.333 140 Y C 1.011 176.846 175.900 -0.108 0.000 1.076 140 Y CA 0.041 57.998 58.100 -0.239 0.000 1.299 140 Y CB 0.756 39.029 38.460 -0.313 0.000 1.197 140 Y HN 0.719 nan 8.280 nan 0.000 0.517 141 E N 4.140 123.922 120.200 -0.696 0.000 2.489 141 E HA 0.276 4.627 4.350 0.002 0.000 0.204 141 E C 0.926 177.182 176.600 -0.574 0.000 1.006 141 E CA 0.674 56.771 56.400 -0.505 0.000 0.936 141 E CB 0.461 29.894 29.700 -0.445 0.000 1.002 141 E HN 1.001 nan 8.360 nan 0.000 0.488 142 G N -0.345 107.804 108.800 -1.085 0.000 2.396 142 G HA2 0.169 4.130 3.960 0.002 0.000 0.254 142 G HA3 0.169 4.130 3.960 0.002 0.000 0.254 142 G C 0.162 174.829 174.900 -0.388 0.000 1.248 142 G CA -0.224 44.499 45.100 -0.627 0.000 1.033 142 G HN 0.525 nan 8.290 nan 0.000 0.502 143 G N -1.728 106.989 108.800 -0.139 0.000 2.485 143 G HA2 0.868 4.829 3.960 0.002 0.000 0.182 143 G HA3 0.868 4.829 3.960 0.002 0.000 0.182 143 G C -0.621 174.264 174.900 -0.024 0.000 1.172 143 G CA 1.266 46.326 45.100 -0.067 0.000 0.996 143 G HN 2.508 nan 8.290 nan 0.000 0.496 144 A N -0.777 122.039 122.820 -0.008 0.000 2.498 144 A HA 0.852 5.173 4.320 0.002 0.000 0.298 144 A C -1.258 176.325 177.584 -0.003 0.000 1.075 144 A CA -0.542 51.492 52.037 -0.005 0.000 0.714 144 A CB 1.343 20.337 19.000 -0.011 0.000 1.299 144 A HN 0.813 nan 8.150 nan 0.000 0.407 145 I N 2.044 122.610 120.570 -0.006 0.000 2.436 145 I HA 0.493 4.664 4.170 0.002 0.000 0.289 145 I C -0.768 175.336 176.117 -0.022 0.000 1.010 145 I CA -0.490 60.802 61.300 -0.013 0.000 1.098 145 I CB 1.656 39.652 38.000 -0.007 0.000 1.266 145 I HN 0.648 nan 8.210 nan 0.000 0.434 146 L N 4.706 125.906 121.223 -0.039 0.000 2.333 146 L HA 0.778 5.120 4.340 0.002 0.000 0.263 146 L C -2.807 174.026 176.870 -0.061 0.000 1.014 146 L CA -2.459 52.353 54.840 -0.047 0.000 0.820 146 L CB 1.221 43.246 42.059 -0.056 0.000 1.352 146 L HN 0.187 nan 8.230 nan 0.000 0.421 147 P HA 0.136 nan 4.420 nan 0.000 0.268 147 P C 0.065 177.306 177.300 -0.097 0.000 1.205 147 P CA 0.083 63.157 63.100 -0.044 0.000 0.771 147 P CB 0.699 32.391 31.700 -0.015 0.000 0.858 148 G N 1.138 109.889 108.800 -0.081 0.000 2.634 148 G HA2 0.123 4.084 3.960 0.002 0.000 0.255 148 G HA3 0.123 4.084 3.960 0.002 0.000 0.255 148 G C 0.487 175.344 174.900 -0.071 0.000 1.205 148 G CA -0.529 44.482 45.100 -0.148 0.000 0.884 148 G HN 0.364 nan 8.290 nan 0.000 0.549 149 F N -0.460 119.538 119.950 0.079 0.000 2.065 149 F HA -0.108 4.422 4.527 0.004 0.000 0.298 149 F C 2.226 178.085 175.800 0.100 0.000 1.112 149 F CA 1.643 59.689 58.000 0.077 0.000 1.212 149 F CB -0.335 38.711 39.000 0.077 0.000 0.975 149 F HN 0.444 nan 8.300 nan 0.000 0.476 150 F N 0.439 120.524 119.950 0.226 0.000 2.134 150 F HA -0.242 4.286 4.527 0.001 0.000 0.299 150 F C 2.521 178.402 175.800 0.135 0.000 1.097 150 F CA 1.498 59.589 58.000 0.151 0.000 1.264 150 F CB -0.418 38.644 39.000 0.103 0.000 1.001 150 F HN -0.079 nan 8.300 nan 0.000 0.479 151 M N -0.400 119.291 119.600 0.151 0.000 2.106 151 M HA -0.299 4.183 4.480 0.002 0.000 0.259 151 M C 2.117 178.426 176.300 0.016 0.000 1.068 151 M CA 1.951 57.295 55.300 0.073 0.000 1.100 151 M CB -0.185 32.460 32.600 0.076 0.000 1.351 151 M HN 0.288 nan 8.290 nan 0.000 0.404 152 M N -0.453 119.160 119.600 0.021 0.000 2.077 152 M HA -0.162 4.319 4.480 0.002 0.000 0.261 152 M C 2.145 178.442 176.300 -0.005 0.000 1.070 152 M CA 1.903 57.217 55.300 0.024 0.000 1.125 152 M CB -0.520 32.117 32.600 0.060 0.000 1.339 152 M HN 0.447 nan 8.290 nan 0.000 0.409 153 V N -2.587 117.297 119.914 -0.049 0.000 2.427 153 V HA -0.253 3.868 4.120 0.002 0.000 0.248 153 V C 2.035 178.062 176.094 -0.111 0.000 1.051 153 V CA 2.310 64.563 62.300 -0.078 0.000 1.048 153 V CB -1.427 30.342 31.823 -0.089 0.000 0.666 153 V HN 0.468 nan 8.190 nan 0.000 0.456 154 H N 2.041 120.889 119.070 -0.370 0.000 2.389 154 H HA -0.096 4.461 4.556 0.002 0.000 0.299 154 H C 2.471 177.786 175.328 -0.022 0.000 1.081 154 H CA 1.977 57.882 56.048 -0.238 0.000 1.345 154 H CB -0.152 29.345 29.762 -0.441 0.000 1.393 154 H HN 0.693 nan 8.280 nan 0.000 0.520 155 S N -0.427 115.279 115.700 0.010 0.000 2.383 155 S HA -0.116 4.355 4.470 0.002 0.000 0.227 155 S C 2.188 176.763 174.600 -0.041 0.000 1.026 155 S CA 1.136 59.331 58.200 -0.010 0.000 0.981 155 S CB -0.547 62.666 63.200 0.021 0.000 0.818 155 S HN 0.432 nan 8.310 nan 0.000 0.472 156 L N -0.232 120.983 121.223 -0.012 0.000 2.056 156 L HA 0.057 4.398 4.340 0.002 0.000 0.207 156 L C 2.508 179.388 176.870 0.017 0.000 1.078 156 L CA 1.544 56.387 54.840 0.004 0.000 0.749 156 L CB -0.614 41.462 42.059 0.027 0.000 0.901 156 L HN 0.322 nan 8.230 nan 0.000 0.433 157 F N 0.893 120.757 119.950 -0.144 0.000 2.046 157 F HA -0.213 4.315 4.527 0.002 0.000 0.297 157 F C 2.673 178.369 175.800 -0.173 0.000 1.123 157 F CA 1.609 59.514 58.000 -0.159 0.000 1.199 157 F CB -0.292 38.586 39.000 -0.204 0.000 0.972 157 F HN -0.119 nan 8.300 nan 0.000 0.474 158 R N 0.260 120.445 120.500 -0.524 0.000 2.148 158 R HA 0.047 4.388 4.340 0.002 0.000 0.223 158 R C 2.282 178.397 176.300 -0.309 0.000 1.088 158 R CA 1.025 56.787 56.100 -0.563 0.000 0.985 158 R CB -1.516 28.518 30.300 -0.444 0.000 0.880 158 R HN 0.479 nan 8.270 nan 0.000 0.451 159 G N 0.520 109.203 108.800 -0.195 0.000 3.042 159 G HA2 -0.045 3.916 3.960 0.002 0.000 0.212 159 G HA3 -0.045 3.916 3.960 0.002 0.000 0.212 159 G C 0.357 175.199 174.900 -0.096 0.000 1.166 159 G CA 0.427 45.457 45.100 -0.116 0.000 0.767 159 G HN 0.365 nan 8.290 nan 0.000 0.546 160 T N -4.136 110.349 114.554 -0.114 0.000 2.916 160 T HA 0.671 5.022 4.350 0.002 0.000 0.292 160 T C 1.241 175.884 174.700 -0.095 0.000 1.055 160 T CA 0.170 62.224 62.100 -0.077 0.000 1.009 160 T CB 1.976 70.822 68.868 -0.037 0.000 1.118 160 T HN 0.081 nan 8.240 nan 0.000 0.497 161 A N 1.274 124.057 122.820 -0.061 0.000 1.873 161 A HA 0.074 4.395 4.320 0.002 0.000 0.215 161 A C 2.074 179.642 177.584 -0.026 0.000 1.186 161 A CA 1.094 53.100 52.037 -0.052 0.000 0.616 161 A CB -0.589 18.391 19.000 -0.033 0.000 0.823 161 A HN 0.863 nan 8.150 nan 0.000 0.442 162 K N -1.007 119.390 120.400 -0.006 0.000 2.361 162 K HA 0.326 4.648 4.320 0.002 0.000 0.194 162 K C -0.367 176.261 176.600 0.047 0.000 1.032 162 K CA -0.186 56.112 56.287 0.019 0.000 1.048 162 K CB 0.193 32.701 32.500 0.013 0.000 0.842 162 K HN 0.357 nan 8.250 nan 0.000 0.526 163 L N 3.714 124.972 121.223 0.058 0.000 2.305 163 L HA 0.278 4.619 4.340 0.002 0.000 0.281 163 L C -2.092 174.904 176.870 0.210 0.000 1.085 163 L CA -2.090 52.808 54.840 0.096 0.000 0.813 163 L CB 0.425 42.530 42.059 0.076 0.000 1.157 163 L HN -0.080 nan 8.230 nan 0.000 0.436 164 P HA 0.147 nan 4.420 nan 0.000 0.279 164 P C -0.880 176.412 177.300 -0.013 0.000 1.276 164 P CA -0.763 62.411 63.100 0.123 0.000 0.801 164 P CB 1.268 32.979 31.700 0.019 0.000 1.127 165 L N 1.292 122.235 121.223 -0.467 0.000 2.315 165 L HA 0.183 4.524 4.340 0.002 0.000 0.283 165 L C -0.565 176.183 176.870 -0.203 0.000 1.089 165 L CA -0.168 54.376 54.840 -0.492 0.000 0.833 165 L CB -0.015 41.506 42.059 -0.898 0.000 1.170 165 L HN 0.019 nan 8.230 nan 0.000 0.442 166 V N 4.612 124.469 119.914 -0.094 0.000 2.439 166 V HA 0.286 4.408 4.120 0.002 0.000 0.282 166 V C 0.330 176.426 176.094 0.004 0.000 1.039 166 V CA -0.853 61.429 62.300 -0.030 0.000 0.913 166 V CB 1.395 33.219 31.823 0.002 0.000 0.983 166 V HN 0.735 nan 8.190 nan 0.000 0.460 167 E N 3.110 123.323 120.200 0.022 0.000 2.437 167 E HA 0.087 4.438 4.350 0.002 0.000 0.263 167 E C -0.573 176.053 176.600 0.044 0.000 1.030 167 E CA 0.085 56.517 56.400 0.053 0.000 0.934 167 E CB 0.923 30.642 29.700 0.032 0.000 0.943 167 E HN 0.446 nan 8.360 nan 0.000 0.444 168 V N 5.678 125.630 119.914 0.063 0.000 2.405 168 V HA 0.234 4.355 4.120 0.002 0.000 0.264 168 V C 0.183 176.230 176.094 -0.078 0.000 1.048 168 V CA 0.158 62.458 62.300 -0.001 0.000 0.966 168 V CB 0.009 31.862 31.823 0.050 0.000 1.015 168 V HN 0.557 nan 8.190 nan 0.000 0.477 169 K N 6.610 126.944 120.400 -0.111 0.000 2.589 169 K HA 0.440 4.761 4.320 0.002 0.000 0.253 169 K C -3.047 173.462 176.600 -0.152 0.000 0.974 169 K CA -1.623 54.595 56.287 -0.115 0.000 0.835 169 K CB 2.888 35.359 32.500 -0.047 0.000 1.272 169 K HN 0.292 nan 8.250 nan 0.000 0.444 170 P HA 0.039 nan 4.420 nan 0.000 0.269 170 P C -1.065 176.079 177.300 -0.261 0.000 1.215 170 P CA -0.252 62.705 63.100 -0.238 0.000 0.780 170 P CB 0.798 32.358 31.700 -0.233 0.000 0.898 171 A N 2.294 124.873 122.820 -0.402 0.000 2.388 171 A HA 0.295 4.617 4.320 0.002 0.000 0.257 171 A C 0.407 177.564 177.584 -0.711 0.000 1.095 171 A CA -0.239 51.273 52.037 -0.876 0.000 0.791 171 A CB -0.130 18.119 19.000 -1.251 0.000 1.029 171 A HN 0.630 nan 8.150 nan 0.000 0.489 172 D N 0.681 120.670 120.400 -0.684 0.000 2.894 172 D HA 0.383 5.024 4.640 0.002 0.000 0.273 172 D C -0.630 175.601 176.300 -0.114 0.000 1.328 172 D CA -0.176 53.659 54.000 -0.275 0.000 0.845 172 D CB -0.688 40.068 40.800 -0.073 0.000 1.072 172 D HN 0.284 nan 8.370 nan 0.000 0.484 173 F N -3.486 116.469 119.950 0.009 0.000 2.662 173 F HA 0.503 5.032 4.527 0.002 0.000 0.312 173 F C 0.517 176.335 175.800 0.031 0.000 1.113 173 F CA -1.453 56.557 58.000 0.016 0.000 0.951 173 F CB 0.772 39.779 39.000 0.011 0.000 1.344 173 F HN -0.293 nan 8.300 nan 0.000 0.462 174 V N 0.486 120.560 119.914 0.265 0.000 2.535 174 V HA 0.063 4.184 4.120 0.002 0.000 0.246 174 V C 0.324 176.545 176.094 0.212 0.000 1.045 174 V CA 1.233 63.637 62.300 0.173 0.000 1.058 174 V CB 0.359 32.250 31.823 0.113 0.000 0.689 174 V HN 0.661 nan 8.190 nan 0.000 0.461 175 V N -2.365 117.706 119.914 0.262 0.000 2.841 175 V HA 0.897 5.018 4.120 0.002 0.000 0.310 175 V C 0.061 176.261 176.094 0.178 0.000 1.090 175 V CA -0.591 61.834 62.300 0.209 0.000 0.930 175 V CB 0.990 32.868 31.823 0.092 0.000 1.014 175 V HN 0.154 nan 8.190 nan 0.000 0.425 176 G N 2.016 110.904 108.800 0.146 0.000 2.442 176 G HA2 0.423 4.384 3.960 0.002 0.000 0.249 176 G HA3 0.423 4.384 3.960 0.002 0.000 0.249 176 G C 0.384 175.181 174.900 -0.171 0.000 1.263 176 G CA -0.442 44.584 45.100 -0.122 0.000 0.846 176 G HN 0.760 nan 8.290 nan 0.000 0.555 177 K N 0.571 120.795 120.400 -0.293 0.000 2.358 177 K HA 0.139 4.460 4.320 0.002 0.000 0.200 177 K C 0.008 176.531 176.600 -0.128 0.000 1.030 177 K CA 0.222 56.401 56.287 -0.180 0.000 1.097 177 K CB 0.776 33.158 32.500 -0.196 0.000 0.862 177 K HN 0.822 nan 8.250 nan 0.000 0.534 178 D N -2.525 117.799 120.400 -0.128 0.000 2.626 178 D HA 0.125 4.766 4.640 0.002 0.000 0.278 178 D C 0.726 177.004 176.300 -0.038 0.000 1.211 178 D CA -0.548 53.410 54.000 -0.069 0.000 0.903 178 D CB 0.354 41.115 40.800 -0.065 0.000 1.408 178 D HN -0.293 nan 8.370 nan 0.000 0.454 179 T N -0.180 114.365 114.554 -0.013 0.000 2.665 179 T HA -0.155 4.196 4.350 0.002 0.000 0.268 179 T C 1.324 176.038 174.700 0.023 0.000 1.035 179 T CA 1.763 63.869 62.100 0.009 0.000 1.151 179 T CB -0.225 68.651 68.868 0.013 0.000 0.862 179 T HN 0.472 nan 8.240 nan 0.000 0.438 180 E N 1.231 121.442 120.200 0.017 0.000 2.077 180 E HA -0.151 4.200 4.350 0.002 0.000 0.193 180 E C 2.254 178.900 176.600 0.077 0.000 0.989 180 E CA 1.023 57.444 56.400 0.035 0.000 0.800 180 E CB -0.239 29.475 29.700 0.023 0.000 0.746 180 E HN 0.643 nan 8.360 nan 0.000 0.452 181 E N 0.734 120.970 120.200 0.061 0.000 2.106 181 E HA -0.133 4.219 4.350 0.002 0.000 0.192 181 E C 1.896 178.648 176.600 0.254 0.000 0.984 181 E CA 0.641 57.138 56.400 0.162 0.000 0.806 181 E CB -0.088 29.451 29.700 -0.269 0.000 0.750 181 E HN 0.170 nan 8.360 nan 0.000 0.458 182 N N 0.837 119.609 118.700 0.120 0.000 2.069 182 N HA -0.144 4.598 4.740 0.002 0.000 0.191 182 N C 1.779 177.362 175.510 0.121 0.000 1.031 182 N CA 1.076 54.199 53.050 0.121 0.000 0.852 182 N CB -0.102 38.423 38.487 0.064 0.000 1.018 182 N HN 0.124 nan 8.380 nan 0.000 0.423 183 I N 0.290 120.918 120.570 0.096 0.000 2.286 183 I HA -0.180 3.992 4.170 0.002 0.000 0.245 183 I C 2.179 178.347 176.117 0.084 0.000 1.104 183 I CA 0.813 62.161 61.300 0.080 0.000 1.397 183 I CB -0.119 37.916 38.000 0.058 0.000 1.072 183 I HN 0.083 nan 8.210 nan 0.000 0.417 184 R N 0.313 120.872 120.500 0.098 0.000 2.080 184 R HA -0.212 4.129 4.340 0.002 0.000 0.236 184 R C 2.302 178.618 176.300 0.025 0.000 1.137 184 R CA 1.518 57.654 56.100 0.060 0.000 0.943 184 R CB -0.650 29.706 30.300 0.093 0.000 0.846 184 R HN 0.204 nan 8.270 nan 0.000 0.431 185 L N 0.458 121.727 121.223 0.078 0.000 2.012 185 L HA -0.086 4.255 4.340 0.002 0.000 0.210 185 L C 2.132 179.050 176.870 0.081 0.000 1.073 185 L CA 2.333 57.200 54.840 0.046 0.000 0.748 185 L CB -1.094 41.064 42.059 0.166 0.000 0.891 185 L HN 0.231 nan 8.230 nan 0.000 0.431 186 G N -1.422 107.440 108.800 0.102 0.000 2.421 186 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 186 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 186 G C 1.451 176.417 174.900 0.109 0.000 1.171 186 G CA 1.085 46.248 45.100 0.105 0.000 0.775 186 G HN 0.345 nan 8.290 nan 0.000 0.543 187 V N 0.084 120.061 119.914 0.106 0.000 2.300 187 V HA -0.070 4.051 4.120 0.002 0.000 0.241 187 V C 2.929 179.157 176.094 0.223 0.000 1.034 187 V CA 1.340 63.730 62.300 0.150 0.000 1.021 187 V CB -0.082 31.827 31.823 0.144 0.000 0.662 187 V HN 0.231 nan 8.190 nan 0.000 0.458 188 V N 0.621 120.603 119.914 0.113 0.000 2.256 188 V HA -0.187 3.934 4.120 0.002 0.000 0.240 188 V C 2.128 178.224 176.094 0.005 0.000 1.036 188 V CA 2.200 64.497 62.300 -0.005 0.000 1.008 188 V CB -0.995 30.652 31.823 -0.292 0.000 0.648 188 V HN 0.539 nan 8.190 nan 0.000 0.453 189 N N 0.847 119.494 118.700 -0.088 0.000 2.120 189 N HA -0.154 4.587 4.740 0.002 0.000 0.188 189 N C 1.942 177.356 175.510 -0.158 0.000 1.024 189 N CA 1.573 54.497 53.050 -0.209 0.000 0.852 189 N CB -0.423 37.958 38.487 -0.178 0.000 1.003 189 N HN 0.549 nan 8.380 nan 0.000 0.424 190 G N 1.044 109.908 108.800 0.106 0.000 2.491 190 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 190 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 190 G C 1.714 176.718 174.900 0.173 0.000 1.180 190 G CA 0.992 46.232 45.100 0.234 0.000 0.774 190 G HN 0.236 nan 8.290 nan 0.000 0.562 191 S N -0.152 115.641 115.700 0.155 0.000 2.400 191 S HA -0.105 4.366 4.470 0.002 0.000 0.232 191 S C 2.482 177.138 174.600 0.093 0.000 1.025 191 S CA 1.132 59.406 58.200 0.123 0.000 0.993 191 S CB -0.191 63.092 63.200 0.138 0.000 0.808 191 S HN 0.203 nan 8.310 nan 0.000 0.478 192 V N 0.522 120.478 119.914 0.070 0.000 2.307 192 V HA -0.187 3.934 4.120 0.002 0.000 0.245 192 V C 1.802 177.885 176.094 -0.020 0.000 1.045 192 V CA 1.582 63.873 62.300 -0.016 0.000 1.024 192 V CB -0.882 30.865 31.823 -0.126 0.000 0.651 192 V HN 0.543 nan 8.190 nan 0.000 0.449 193 Y N 0.548 120.879 120.300 0.052 0.000 2.165 193 Y HA -0.275 4.275 4.550 0.001 0.000 0.286 193 Y C 2.606 178.523 175.900 0.028 0.000 1.155 193 Y CA 1.200 59.321 58.100 0.034 0.000 1.164 193 Y CB -0.572 37.904 38.460 0.028 0.000 0.978 193 Y HN 0.237 nan 8.280 nan 0.000 0.513 194 A N 0.356 123.288 122.820 0.187 0.000 1.883 194 A HA -0.196 4.125 4.320 0.002 0.000 0.217 194 A C 2.212 179.836 177.584 0.067 0.000 1.186 194 A CA 1.738 53.836 52.037 0.102 0.000 0.624 194 A CB -1.103 17.940 19.000 0.071 0.000 0.822 194 A HN 0.479 nan 8.150 nan 0.000 0.444 195 L N -0.954 120.301 121.223 0.053 0.000 2.017 195 L HA -0.207 4.135 4.340 0.002 0.000 0.208 195 L C 2.643 179.541 176.870 0.045 0.000 1.073 195 L CA 1.764 56.622 54.840 0.031 0.000 0.745 195 L CB -0.597 41.472 42.059 0.017 0.000 0.894 195 L HN 0.467 nan 8.230 nan 0.000 0.432 196 E N -0.170 120.071 120.200 0.068 0.000 2.153 196 E HA -0.165 4.186 4.350 0.002 0.000 0.194 196 E C 2.187 178.830 176.600 0.071 0.000 0.988 196 E CA 0.952 57.397 56.400 0.075 0.000 0.811 196 E CB -0.248 29.514 29.700 0.104 0.000 0.746 196 E HN 0.564 nan 8.360 nan 0.000 0.466 197 G N 1.088 109.935 108.800 0.079 0.000 2.402 197 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 197 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 197 G C 1.583 176.507 174.900 0.041 0.000 1.162 197 G CA 0.407 45.541 45.100 0.058 0.000 0.777 197 G HN 0.107 nan 8.290 nan 0.000 0.539 198 I N 0.491 121.083 120.570 0.036 0.000 2.202 198 I HA -0.117 4.054 4.170 0.002 0.000 0.242 198 I C 2.656 178.788 176.117 0.024 0.000 1.091 198 I CA 0.754 62.068 61.300 0.025 0.000 1.368 198 I CB -0.175 37.833 38.000 0.014 0.000 1.058 198 I HN 0.132 nan 8.210 nan 0.000 0.410 199 I N 0.674 121.259 120.570 0.025 0.000 2.163 199 I HA -0.259 3.912 4.170 0.002 0.000 0.243 199 I C 2.678 178.816 176.117 0.034 0.000 1.085 199 I CA 1.751 63.065 61.300 0.024 0.000 1.347 199 I CB -0.949 37.066 38.000 0.026 0.000 1.044 199 I HN 0.293 nan 8.210 nan 0.000 0.408 200 G N 0.420 109.243 108.800 0.038 0.000 2.440 200 G HA2 -0.321 3.640 3.960 0.002 0.000 0.218 200 G HA3 -0.321 3.640 3.960 0.002 0.000 0.218 200 G C 1.746 176.667 174.900 0.036 0.000 1.154 200 G CA 0.868 45.990 45.100 0.037 0.000 0.767 200 G HN 0.197 nan 8.290 nan 0.000 0.552 201 R N 0.267 120.789 120.500 0.036 0.000 2.092 201 R HA 0.147 4.488 4.340 0.002 0.000 0.231 201 R C 2.532 178.867 176.300 0.059 0.000 1.119 201 R CA 0.830 56.951 56.100 0.035 0.000 0.970 201 R CB -0.522 29.796 30.300 0.030 0.000 0.864 201 R HN 0.470 nan 8.270 nan 0.000 0.440 202 I N 0.343 120.959 120.570 0.078 0.000 2.179 202 I HA -0.296 3.875 4.170 0.002 0.000 0.242 202 I C 1.980 178.202 176.117 0.174 0.000 1.088 202 I CA 1.488 62.877 61.300 0.149 0.000 1.357 202 I CB -0.197 37.847 38.000 0.073 0.000 1.051 202 I HN 0.140 nan 8.210 nan 0.000 0.409 203 K N 0.734 121.191 120.400 0.096 0.000 2.147 203 K HA -0.207 4.115 4.320 0.002 0.000 0.205 203 K C 1.825 178.459 176.600 0.056 0.000 1.049 203 K CA 1.601 57.935 56.287 0.079 0.000 0.936 203 K CB -0.159 32.371 32.500 0.051 0.000 0.722 203 K HN 0.548 nan 8.250 nan 0.000 0.446 204 E N 0.274 120.495 120.200 0.035 0.000 2.358 204 E HA -0.069 4.282 4.350 0.002 0.000 0.195 204 E C 1.604 178.181 176.600 -0.037 0.000 1.010 204 E CA 0.695 57.096 56.400 0.003 0.000 0.856 204 E CB 0.137 29.836 29.700 -0.001 0.000 0.795 204 E HN 0.018 nan 8.360 nan 0.000 0.504 205 V N -0.182 119.695 119.914 -0.061 0.000 2.575 205 V HA -0.078 4.043 4.120 0.002 0.000 0.242 205 V C 1.060 176.949 176.094 -0.342 0.000 1.045 205 V CA 0.992 63.148 62.300 -0.239 0.000 1.065 205 V CB -0.336 31.275 31.823 -0.352 0.000 0.717 205 V HN 0.235 nan 8.190 nan 0.000 0.467 206 Y N 0.419 120.708 120.300 -0.017 0.000 2.467 206 Y HA 0.561 5.111 4.550 0.000 0.000 0.250 206 Y C 1.355 177.250 175.900 -0.009 0.000 1.155 206 Y CA 0.425 58.515 58.100 -0.017 0.000 1.249 206 Y CB 0.517 38.961 38.460 -0.027 0.000 1.146 206 Y HN 0.342 nan 8.280 nan 0.000 0.524 207 G N 0.739 109.598 108.800 0.099 0.000 2.728 207 G HA2 -0.270 3.691 3.960 0.002 0.000 0.294 207 G HA3 -0.270 3.691 3.960 0.002 0.000 0.294 207 G C -1.176 173.766 174.900 0.070 0.000 1.342 207 G CA -0.603 44.537 45.100 0.066 0.000 0.866 207 G HN 0.169 nan 8.290 nan 0.000 0.534 208 D N -0.091 120.339 120.400 0.051 0.000 2.383 208 D HA 0.517 5.158 4.640 0.002 0.000 0.252 208 D C 0.541 176.873 176.300 0.053 0.000 1.166 208 D CA 0.367 54.395 54.000 0.047 0.000 0.879 208 D CB 0.230 41.052 40.800 0.037 0.000 1.164 208 D HN 0.588 nan 8.370 nan 0.000 0.462 209 L N 4.945 126.197 121.223 0.049 0.000 2.388 209 L HA 0.508 4.849 4.340 0.002 0.000 0.264 209 L C -2.176 174.728 176.870 0.056 0.000 0.998 209 L CA -2.112 52.759 54.840 0.052 0.000 0.817 209 L CB 2.366 44.440 42.059 0.024 0.000 1.338 209 L HN 0.321 nan 8.230 nan 0.000 0.414 210 P HA 0.100 nan 4.420 nan 0.000 0.271 210 P C -0.794 176.555 177.300 0.082 0.000 1.216 210 P CA -0.163 62.999 63.100 0.103 0.000 0.776 210 P CB 1.297 33.092 31.700 0.159 0.000 0.881 211 V N 4.364 124.322 119.914 0.074 0.000 2.394 211 V HA 0.211 4.332 4.120 0.002 0.000 0.282 211 V C 0.454 176.605 176.094 0.094 0.000 1.031 211 V CA -0.651 61.685 62.300 0.060 0.000 0.881 211 V CB 1.804 33.673 31.823 0.077 0.000 0.982 211 V HN 0.392 nan 8.190 nan 0.000 0.451 212 V N 7.519 127.457 119.914 0.039 0.000 2.398 212 V HA 0.555 4.676 4.120 0.002 0.000 0.286 212 V C -0.433 175.645 176.094 -0.027 0.000 1.026 212 V CA -0.405 61.902 62.300 0.012 0.000 0.868 212 V CB 1.527 33.345 31.823 -0.008 0.000 0.982 212 V HN 0.732 nan 8.190 nan 0.000 0.443 213 L N 6.367 127.561 121.223 -0.048 0.000 2.309 213 L HA 0.679 5.020 4.340 0.002 0.000 0.282 213 L C 0.190 176.937 176.870 -0.204 0.000 1.036 213 L CA -0.021 54.773 54.840 -0.076 0.000 0.806 213 L CB 1.792 43.807 42.059 -0.073 0.000 1.220 213 L HN 0.800 nan 8.230 nan 0.000 0.429 214 T N 1.170 115.629 114.554 -0.158 0.000 2.754 214 T HA 0.807 5.158 4.350 0.002 0.000 0.296 214 T C -0.703 173.940 174.700 -0.096 0.000 1.205 214 T CA 0.222 62.182 62.100 -0.233 0.000 1.009 214 T CB 1.874 70.622 68.868 -0.201 0.000 1.368 214 T HN 1.028 nan 8.240 nan 0.000 0.509 215 G N -0.603 108.142 108.800 -0.092 0.000 2.629 215 G HA2 0.258 4.219 3.960 0.002 0.000 0.686 215 G HA3 0.258 4.219 3.960 0.002 0.000 0.686 215 G C 0.754 175.668 174.900 0.023 0.000 1.232 215 G CA 0.033 45.119 45.100 -0.024 0.000 0.803 215 G HN 1.350 nan 8.290 nan 0.000 0.638 216 G N -0.874 107.946 108.800 0.032 0.000 2.448 216 G HA2 -0.019 3.943 3.960 0.002 0.000 0.219 216 G HA3 -0.019 3.943 3.960 0.002 0.000 0.219 216 G C 1.288 176.243 174.900 0.093 0.000 1.127 216 G CA 1.580 46.710 45.100 0.050 0.000 0.766 216 G HN 0.758 nan 8.290 nan 0.000 0.552 217 Q N 0.427 120.304 119.800 0.129 0.000 2.319 217 Q HA 0.057 4.399 4.340 0.002 0.000 0.202 217 Q C 2.531 178.681 176.000 0.249 0.000 0.896 217 Q CA 0.532 56.462 55.803 0.211 0.000 0.942 217 Q CB 0.415 29.341 28.738 0.313 0.000 1.083 217 Q HN 0.628 nan 8.270 nan 0.000 0.510 218 S N 0.402 116.221 115.700 0.199 0.000 2.406 218 S HA -0.063 4.408 4.470 0.002 0.000 0.228 218 S C 1.790 176.477 174.600 0.144 0.000 1.020 218 S CA 0.365 58.694 58.200 0.215 0.000 0.965 218 S CB 0.040 63.402 63.200 0.271 0.000 0.798 218 S HN 0.107 nan 8.310 nan 0.000 0.488 219 K N 1.882 122.355 120.400 0.123 0.000 2.074 219 K HA -0.052 4.269 4.320 0.002 0.000 0.209 219 K C 2.043 178.604 176.600 -0.065 0.000 1.048 219 K CA 1.643 57.923 56.287 -0.012 0.000 0.926 219 K CB -0.841 31.672 32.500 0.021 0.000 0.713 219 K HN 0.637 nan 8.250 nan 0.000 0.444 220 I N 0.626 121.170 120.570 -0.043 0.000 2.493 220 I HA -0.167 4.004 4.170 0.002 0.000 0.254 220 I C 1.880 177.914 176.117 -0.139 0.000 1.160 220 I CA 0.921 62.156 61.300 -0.108 0.000 1.445 220 I CB -0.311 37.587 38.000 -0.170 0.000 1.086 220 I HN -0.121 nan 8.210 nan 0.000 0.433 221 V N -3.228 116.626 119.914 -0.100 0.000 3.253 221 V HA 0.252 4.374 4.120 0.002 0.000 0.320 221 V C 1.777 177.841 176.094 -0.050 0.000 1.442 221 V CA -0.425 61.822 62.300 -0.089 0.000 1.097 221 V CB -0.108 31.687 31.823 -0.047 0.000 1.008 221 V HN 0.184 nan 8.190 nan 0.000 0.463 222 K N 2.593 122.941 120.400 -0.087 0.000 2.052 222 K HA -0.304 4.017 4.320 0.002 0.000 0.215 222 K C 1.891 178.491 176.600 -0.000 0.000 1.053 222 K CA 2.720 58.926 56.287 -0.136 0.000 0.934 222 K CB -0.293 32.030 32.500 -0.295 0.000 0.717 222 K HN 0.832 nan 8.250 nan 0.000 0.450 223 D N -0.294 120.095 120.400 -0.018 0.000 2.371 223 D HA -0.164 4.477 4.640 0.002 0.000 0.221 223 D C 1.498 177.803 176.300 0.008 0.000 0.986 223 D CA 0.845 54.851 54.000 0.010 0.000 0.899 223 D CB -0.001 40.779 40.800 -0.033 0.000 0.902 223 D HN 0.404 nan 8.370 nan 0.000 0.530 224 M N 0.096 119.692 119.600 -0.007 0.000 2.510 224 M HA 0.227 4.708 4.480 0.002 0.000 0.256 224 M C 0.543 176.842 176.300 -0.000 0.000 1.132 224 M CA 0.436 55.716 55.300 -0.034 0.000 1.105 224 M CB 0.657 33.205 32.600 -0.087 0.000 1.375 224 M HN -0.105 nan 8.290 nan 0.000 0.477 225 I N 0.682 121.289 120.570 0.062 0.000 2.406 225 I HA 0.268 4.439 4.170 0.002 0.000 0.290 225 I C -0.147 176.083 176.117 0.187 0.000 0.999 225 I CA -1.021 60.337 61.300 0.098 0.000 1.124 225 I CB 1.606 39.662 38.000 0.093 0.000 1.289 225 I HN -0.055 nan 8.210 nan 0.000 0.441 226 K N 7.438 127.905 120.400 0.111 0.000 2.412 226 K HA 0.131 4.452 4.320 0.002 0.000 0.284 226 K C -0.575 176.104 176.600 0.131 0.000 1.046 226 K CA 0.178 56.508 56.287 0.071 0.000 0.999 226 K CB 0.305 32.820 32.500 0.025 0.000 0.941 226 K HN 0.675 nan 8.250 nan 0.000 0.474 227 H N 1.668 120.754 119.070 0.027 0.000 2.895 227 H HA 0.288 4.845 4.556 0.002 0.000 0.373 227 H C -0.627 174.722 175.328 0.035 0.000 1.174 227 H CA -0.934 55.136 56.048 0.037 0.000 1.144 227 H CB 1.642 31.441 29.762 0.062 0.000 1.793 227 H HN 0.542 nan 8.280 nan 0.000 0.551 228 E N 1.378 121.621 120.200 0.071 0.000 2.216 228 E HA 0.307 4.658 4.350 0.002 0.000 0.192 228 E C 0.008 176.647 176.600 0.065 0.000 0.973 228 E CA 0.500 56.910 56.400 0.016 0.000 0.851 228 E CB 0.609 30.333 29.700 0.041 0.000 0.804 228 E HN 0.510 nan 8.360 nan 0.000 0.477 229 I N 0.040 120.702 120.570 0.153 0.000 2.533 229 I HA 0.289 4.460 4.170 0.002 0.000 0.290 229 I C -1.261 175.022 176.117 0.277 0.000 1.056 229 I CA -1.010 60.353 61.300 0.105 0.000 1.057 229 I CB 2.100 39.957 38.000 -0.237 0.000 1.240 229 I HN -0.171 nan 8.210 nan 0.000 0.423 230 F N 5.766 125.786 119.950 0.117 0.000 2.427 230 F HA 0.541 5.070 4.527 0.002 0.000 0.348 230 F C -0.837 174.967 175.800 0.007 0.000 1.125 230 F CA -0.318 57.691 58.000 0.016 0.000 0.989 230 F CB 0.920 39.939 39.000 0.032 0.000 1.165 230 F HN 0.341 nan 8.300 nan 0.000 0.442 231 D N 5.131 125.154 120.400 -0.629 0.000 2.358 231 D HA 0.148 4.789 4.640 0.002 0.000 0.253 231 D C 0.337 176.301 176.300 -0.560 0.000 1.288 231 D CA -0.110 53.637 54.000 -0.423 0.000 0.950 231 D CB 1.064 41.802 40.800 -0.104 0.000 1.197 231 D HN 0.745 nan 8.370 nan 0.000 0.550 232 E N 1.161 120.989 120.200 -0.620 0.000 2.409 232 E HA -0.087 4.264 4.350 0.002 0.000 0.198 232 E C 0.162 176.620 176.600 -0.237 0.000 1.024 232 E CA 0.591 56.747 56.400 -0.407 0.000 0.861 232 E CB 0.483 30.041 29.700 -0.237 0.000 0.788 232 E HN 0.375 nan 8.360 nan 0.000 0.521 233 D N -0.014 120.260 120.400 -0.210 0.000 2.340 233 D HA -0.011 4.630 4.640 0.002 0.000 0.217 233 D C 1.479 177.648 176.300 -0.217 0.000 1.081 233 D CA -0.048 53.806 54.000 -0.244 0.000 0.842 233 D CB 0.337 40.969 40.800 -0.279 0.000 0.934 233 D HN 0.097 nan 8.370 nan 0.000 0.511 234 L N 0.813 121.961 121.223 -0.124 0.000 2.043 234 L HA -0.193 4.148 4.340 0.002 0.000 0.212 234 L C 2.071 178.923 176.870 -0.030 0.000 1.075 234 L CA 1.752 56.579 54.840 -0.021 0.000 0.752 234 L CB -0.726 41.343 42.059 0.017 0.000 0.891 234 L HN -0.032 nan 8.230 nan 0.000 0.432 235 T N -0.456 114.053 114.554 -0.075 0.000 2.737 235 T HA -0.122 4.229 4.350 0.002 0.000 0.265 235 T C 1.965 176.613 174.700 -0.087 0.000 1.038 235 T CA 1.419 63.480 62.100 -0.065 0.000 1.144 235 T CB -0.241 68.581 68.868 -0.077 0.000 0.866 235 T HN 0.137 nan 8.240 nan 0.000 0.434 236 I N 1.557 122.024 120.570 -0.172 0.000 2.286 236 I HA -0.124 4.047 4.170 0.002 0.000 0.248 236 I C 2.300 178.275 176.117 -0.238 0.000 1.115 236 I CA 1.448 62.609 61.300 -0.230 0.000 1.392 236 I CB -0.880 36.894 38.000 -0.377 0.000 1.065 236 I HN 0.305 nan 8.210 nan 0.000 0.418 237 K N 0.488 120.706 120.400 -0.302 0.000 2.063 237 K HA -0.139 4.182 4.320 0.002 0.000 0.208 237 K C 2.177 178.864 176.600 0.144 0.000 1.048 237 K CA 1.491 57.726 56.287 -0.087 0.000 0.928 237 K CB -0.527 31.978 32.500 0.007 0.000 0.713 237 K HN 0.428 nan 8.250 nan 0.000 0.442 238 G N 0.752 109.642 108.800 0.149 0.000 2.418 238 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 238 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 238 G C 1.553 176.560 174.900 0.178 0.000 1.158 238 G CA 0.773 45.997 45.100 0.208 0.000 0.771 238 G HN 0.103 nan 8.290 nan 0.000 0.545 239 V N -0.056 119.911 119.914 0.090 0.000 2.332 239 V HA -0.227 3.894 4.120 0.002 0.000 0.248 239 V C 2.273 178.430 176.094 0.106 0.000 1.055 239 V CA 1.892 64.228 62.300 0.061 0.000 1.038 239 V CB -0.721 31.113 31.823 0.018 0.000 0.651 239 V HN 0.514 nan 8.190 nan 0.000 0.450 240 Y N 0.457 120.796 120.300 0.065 0.000 2.133 240 Y HA -0.246 4.305 4.550 0.002 0.000 0.287 240 Y C 2.797 178.707 175.900 0.015 0.000 1.134 240 Y CA 2.101 60.265 58.100 0.107 0.000 1.133 240 Y CB -0.408 38.110 38.460 0.097 0.000 0.987 240 Y HN 0.306 nan 8.280 nan 0.000 0.502 241 H N -1.067 118.129 119.070 0.210 0.000 2.353 241 H HA -0.198 4.359 4.556 0.001 0.000 0.300 241 H C 2.151 177.458 175.328 -0.035 0.000 1.090 241 H CA 1.842 57.941 56.048 0.086 0.000 1.327 241 H CB -0.988 28.878 29.762 0.172 0.000 1.383 241 H HN 0.506 nan 8.280 nan 0.000 0.508 242 F N 0.786 120.735 119.950 -0.002 0.000 2.113 242 F HA -0.201 4.327 4.527 0.001 0.000 0.297 242 F C 2.384 178.036 175.800 -0.247 0.000 1.103 242 F CA 1.318 59.270 58.000 -0.079 0.000 1.248 242 F CB -0.391 38.578 39.000 -0.052 0.000 0.999 242 F HN 0.077 nan 8.300 nan 0.000 0.475 243 C N -0.740 118.396 119.300 -0.274 0.000 2.519 243 C HA 0.061 4.522 4.460 0.002 0.000 0.281 243 C C 1.827 176.209 174.990 -1.014 0.000 1.331 243 C CA 0.330 58.889 59.018 -0.765 0.000 1.725 243 C CB -1.192 25.797 27.740 -1.251 0.000 2.079 243 C HN 0.451 nan 8.230 nan 0.000 0.496 244 F N 0.708 120.354 119.950 -0.507 0.000 2.729 244 F HA 0.457 4.987 4.527 0.004 0.000 0.315 244 F C 1.347 176.749 175.800 -0.663 0.000 1.102 244 F CA 0.200 57.759 58.000 -0.735 0.000 1.204 244 F CB -0.829 37.401 39.000 -1.283 0.000 1.052 244 F HN 0.325 nan 8.300 nan 0.000 0.551 245 G N 0.000 108.602 108.800 -0.330 0.000 5.446 245 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 245 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 245 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925