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 2b4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQVKAAFEAN KRVYESVLLT FKGVDGYDVY NCSVPFSYKG KTHIYGRVEK DATA SEQUENCE RDIWAASHVR LFEETGKDEF TAVPELSWEL EDPYIAKINN EXIFGGTRVR DATA SEQUENCE XXXXXILSYY GYFYRGTPDE LTYFTRGPGC XKDIRVLQLQ DGRLGVFSRP DATA SEQUENCE RVXXXASIGF VILNSIDELG AEVIAKAPPL DILXXNAWGG VNQAYLLSSG DATA SEQUENCE KVGCIGHYSY EXXXXXXXXQ SVYVNYAFVL DPQSRAITGA KIIGTKSCYP DATA SEQUENCE PCEPKVPLLA DCVFASGIVX RSDGKVDLYS GVGDSHEGRI TIDYPFKGHG DATA SEQUENCE TIIGDLHFP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.577 176.600 -0.038 0.000 0.988 2 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 2 K CB 0.000 32.327 32.500 -0.288 0.000 1.064 3 Q N 1.695 121.468 119.800 -0.046 0.000 2.224 3 Q HA -0.037 4.304 4.340 0.000 0.000 0.203 3 Q C 1.410 177.409 176.000 -0.003 0.000 0.970 3 Q CA 2.224 58.020 55.803 -0.012 0.000 0.865 3 Q CB -0.478 nan 28.738 nan 0.000 0.922 3 Q HN 0.444 nan 8.270 nan 0.000 0.445 4 V N 0.833 120.727 119.914 -0.033 0.000 2.358 4 V HA -0.266 3.854 4.120 0.000 0.000 0.246 4 V C 2.486 178.617 176.094 0.061 0.000 1.047 4 V CA 2.092 64.388 62.300 -0.006 0.000 1.035 4 V CB -0.515 31.275 31.823 -0.056 0.000 0.658 4 V HN 0.686 nan 8.190 nan 0.000 0.452 5 K N 0.480 120.915 120.400 0.058 0.000 2.032 5 K HA -0.195 4.125 4.320 0.000 0.000 0.209 5 K C 2.215 178.921 176.600 0.177 0.000 1.048 5 K CA 1.667 58.041 56.287 0.145 0.000 0.927 5 K CB -0.381 32.228 32.500 0.181 0.000 0.712 5 K HN 0.427 nan 8.250 nan 0.000 0.441 6 A N 0.832 123.721 122.820 0.115 0.000 1.933 6 A HA -0.098 4.222 4.320 0.000 0.000 0.218 6 A C 2.274 179.905 177.584 0.078 0.000 1.175 6 A CA 1.812 53.904 52.037 0.092 0.000 0.628 6 A CB -0.725 18.312 19.000 0.062 0.000 0.814 6 A HN 0.487 nan 8.150 nan 0.000 0.444 7 A N -0.910 121.956 122.820 0.076 0.000 1.877 7 A HA -0.045 4.275 4.320 0.000 0.000 0.216 7 A C 2.041 179.672 177.584 0.077 0.000 1.186 7 A CA 1.606 53.677 52.037 0.057 0.000 0.620 7 A CB -0.785 18.244 19.000 0.048 0.000 0.822 7 A HN 0.690 nan 8.150 nan 0.000 0.443 8 F N 1.190 121.140 119.950 -0.000 0.000 2.043 8 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 8 F C 2.319 178.119 175.800 -0.001 0.000 1.121 8 F CA 2.352 60.352 58.000 -0.000 0.000 1.199 8 F CB -0.219 38.791 39.000 0.016 0.000 0.968 8 F HN 0.256 nan 8.300 nan 0.000 0.478 9 E N 0.550 120.823 120.200 0.122 0.000 2.187 9 E HA -0.270 4.081 4.350 0.000 0.000 0.199 9 E C 2.303 178.833 176.600 -0.116 0.000 1.004 9 E CA 1.307 57.705 56.400 -0.004 0.000 0.813 9 E CB -0.835 28.919 29.700 0.090 0.000 0.736 9 E HN 0.565 nan 8.360 nan 0.000 0.468 10 A N 1.232 124.001 122.820 -0.085 0.000 1.930 10 A HA -0.060 4.260 4.320 0.000 0.000 0.215 10 A C 1.705 179.204 177.584 -0.142 0.000 1.176 10 A CA 0.803 52.787 52.037 -0.087 0.000 0.632 10 A CB 0.017 18.991 19.000 -0.043 0.000 0.819 10 A HN 0.076 nan 8.150 nan 0.000 0.445 11 N N 0.421 119.005 118.700 -0.193 0.000 2.214 11 N HA 0.059 4.799 4.740 0.000 0.000 0.214 11 N C -0.305 174.991 175.510 -0.357 0.000 1.132 11 N CA 0.064 52.987 53.050 -0.212 0.000 0.856 11 N CB 0.311 38.720 38.487 -0.130 0.000 1.020 11 N HN 0.709 nan 8.380 nan 0.000 0.509 12 K N 0.617 120.686 120.400 -0.552 0.000 2.319 12 K HA 0.190 4.510 4.320 0.000 0.000 0.265 12 K C 0.025 176.375 176.600 -0.418 0.000 1.000 12 K CA -0.165 55.662 56.287 -0.766 0.000 0.943 12 K CB 1.399 33.286 32.500 -1.023 0.000 0.950 12 K HN -0.154 nan 8.250 nan 0.000 0.485 13 R N 2.488 122.787 120.500 -0.334 0.000 2.487 13 R HA 0.245 4.585 4.340 0.000 0.000 0.288 13 R C -1.774 174.356 176.300 -0.285 0.000 1.394 13 R CA -0.514 55.407 56.100 -0.297 0.000 1.155 13 R CB 1.196 31.374 30.300 -0.204 0.000 1.156 13 R HN 0.560 nan 8.270 nan 0.000 0.553 14 V N 4.945 124.651 119.914 -0.347 0.000 2.487 14 V HA 0.311 4.431 4.120 0.000 0.000 0.298 14 V C -0.291 175.621 176.094 -0.304 0.000 1.028 14 V CA -0.588 61.579 62.300 -0.222 0.000 0.860 14 V CB 1.532 33.252 31.823 -0.171 0.000 0.991 14 V HN 0.685 nan 8.190 nan 0.000 0.427 15 Y N 1.560 121.815 120.300 -0.075 0.000 2.507 15 Y HA 0.373 4.923 4.550 0.000 0.000 0.263 15 Y C 0.886 176.751 175.900 -0.059 0.000 1.093 15 Y CA -0.204 57.860 58.100 -0.059 0.000 1.285 15 Y CB 0.753 39.185 38.460 -0.046 0.000 1.115 15 Y HN 0.593 nan 8.280 nan 0.000 0.533 16 E N -0.849 119.396 120.200 0.075 0.000 2.375 16 E HA 0.482 4.832 4.350 0.000 0.000 0.280 16 E C -1.293 175.280 176.600 -0.045 0.000 0.972 16 E CA -0.778 55.630 56.400 0.014 0.000 0.782 16 E CB 2.243 31.954 29.700 0.018 0.000 1.229 16 E HN -0.186 nan 8.360 nan 0.000 0.439 17 S N 1.421 117.091 115.700 -0.050 0.000 2.653 17 S HA 0.538 5.008 4.470 0.000 0.000 0.268 17 S C -1.304 173.286 174.600 -0.015 0.000 1.153 17 S CA -0.544 57.610 58.200 -0.076 0.000 1.036 17 S CB 0.906 64.042 63.200 -0.107 0.000 1.103 17 S HN 0.589 nan 8.310 nan 0.000 0.466 18 V N 2.830 122.757 119.914 0.022 0.000 3.181 18 V HA 0.757 4.877 4.120 0.000 0.000 0.308 18 V C -1.452 174.712 176.094 0.117 0.000 1.214 18 V CA -1.092 61.240 62.300 0.053 0.000 1.053 18 V CB 1.838 33.681 31.823 0.034 0.000 1.069 18 V HN 0.752 nan 8.190 nan 0.000 0.441 19 L N 2.330 123.615 121.223 0.104 0.000 2.329 19 L HA 0.563 4.903 4.340 0.000 0.000 0.279 19 L C -0.224 176.713 176.870 0.112 0.000 1.014 19 L CA -0.723 54.200 54.840 0.138 0.000 0.814 19 L CB 1.795 43.938 42.059 0.139 0.000 1.257 19 L HN 0.562 nan 8.230 nan 0.000 0.424 20 L N 1.873 123.167 121.223 0.119 0.000 2.467 20 L HA 0.237 4.577 4.340 0.000 0.000 0.270 20 L C 0.576 177.396 176.870 -0.083 0.000 1.205 20 L CA -0.128 54.695 54.840 -0.028 0.000 0.828 20 L CB 0.731 42.661 42.059 -0.215 0.000 1.101 20 L HN 0.651 nan 8.230 nan 0.000 0.479 21 T N -0.951 113.490 114.554 -0.189 0.000 2.824 21 T HA 0.637 4.987 4.350 0.000 0.000 0.280 21 T C -0.697 173.830 174.700 -0.289 0.000 0.995 21 T CA -0.562 61.480 62.100 -0.096 0.000 1.009 21 T CB 0.962 69.824 68.868 -0.010 0.000 0.955 21 T HN 0.196 nan 8.240 nan 0.000 0.452 22 F N 1.269 121.257 119.950 0.064 0.000 2.520 22 F HA 0.652 5.179 4.527 0.000 0.000 0.322 22 F C 0.519 176.404 175.800 0.142 0.000 1.103 22 F CA -1.011 57.024 58.000 0.057 0.000 0.926 22 F CB 2.408 41.335 39.000 -0.121 0.000 1.154 22 F HN 0.464 nan 8.300 nan 0.000 0.453 23 K N 0.249 120.875 120.400 0.377 0.000 2.318 23 K HA 0.662 4.982 4.320 0.000 0.000 0.249 23 K C 0.384 177.168 176.600 0.307 0.000 0.942 23 K CA -0.550 55.903 56.287 0.276 0.000 0.808 23 K CB 2.023 34.627 32.500 0.174 0.000 1.189 23 K HN 0.799 nan 8.250 nan 0.000 0.428 24 G N 0.127 109.053 108.800 0.211 0.000 2.159 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 24 G C 0.148 175.152 174.900 0.172 0.000 0.977 24 G CA 0.364 45.560 45.100 0.160 0.000 0.652 24 G HN 0.719 nan 8.290 nan 0.000 0.531 25 V N -2.332 117.726 119.914 0.240 0.000 2.771 25 V HA 0.452 4.572 4.120 0.000 0.000 0.355 25 V C -0.124 176.148 176.094 0.297 0.000 1.289 25 V CA -0.745 61.694 62.300 0.232 0.000 1.231 25 V CB 0.382 32.337 31.823 0.220 0.000 1.396 25 V HN 0.042 nan 8.190 nan 0.000 0.628 26 D N 2.328 122.867 120.400 0.232 0.000 2.525 26 D HA 0.416 5.056 4.640 0.000 0.000 0.235 26 D C 1.470 177.888 176.300 0.196 0.000 1.137 26 D CA 2.304 56.415 54.000 0.185 0.000 0.868 26 D CB 1.160 42.037 40.800 0.129 0.000 1.180 26 D HN 0.871 nan 8.370 nan 0.000 0.465 27 G N 1.169 110.031 108.800 0.103 0.000 2.254 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 27 G C -0.076 174.730 174.900 -0.157 0.000 1.003 27 G CA -0.199 44.880 45.100 -0.035 0.000 0.622 27 G HN 0.450 nan 8.290 nan 0.000 0.507 28 Y N 1.475 121.791 120.300 0.026 0.000 2.457 28 Y HA 0.636 5.186 4.550 0.000 0.000 0.333 28 Y C 0.284 176.161 175.900 -0.038 0.000 1.119 28 Y CA -0.892 57.212 58.100 0.008 0.000 1.143 28 Y CB 1.165 39.651 38.460 0.044 0.000 1.230 28 Y HN -0.009 nan 8.280 nan 0.000 0.469 29 D N 0.782 121.244 120.400 0.103 0.000 2.283 29 D HA 0.458 5.098 4.640 0.000 0.000 0.248 29 D C -1.052 175.257 176.300 0.016 0.000 1.072 29 D CA -0.011 53.985 54.000 -0.007 0.000 0.929 29 D CB 1.728 42.491 40.800 -0.062 0.000 1.182 29 D HN 0.146 nan 8.370 nan 0.000 0.433 30 V N 2.768 122.609 119.914 -0.122 0.000 2.525 30 V HA 0.499 4.619 4.120 0.000 0.000 0.299 30 V C -0.849 175.126 176.094 -0.199 0.000 1.034 30 V CA -0.699 61.378 62.300 -0.373 0.000 0.863 30 V CB 0.844 32.001 31.823 -1.110 0.000 0.999 30 V HN 0.589 nan 8.190 nan 0.000 0.423 31 Y N 2.292 122.404 120.300 -0.313 0.000 2.853 31 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 31 Y C -0.089 175.738 175.900 -0.122 0.000 1.384 31 Y CA -1.878 56.116 58.100 -0.177 0.000 1.077 31 Y CB 0.519 38.881 38.460 -0.162 0.000 1.395 31 Y HN 0.406 nan 8.280 nan 0.000 0.451 32 N N -0.165 118.562 118.700 0.045 0.000 2.696 32 N HA -0.196 4.545 4.740 0.000 0.000 0.271 32 N C -0.682 174.848 175.510 0.033 0.000 0.997 32 N CA 0.660 53.749 53.050 0.066 0.000 0.801 32 N CB -1.289 37.101 38.487 -0.162 0.000 0.913 32 N HN 0.789 nan 8.380 nan 0.000 0.557 33 C N 0.109 119.459 119.300 0.083 0.000 2.639 33 C HA 0.386 4.846 4.460 0.000 0.000 0.360 33 C C 1.783 176.873 174.990 0.166 0.000 1.351 33 C CA -0.571 58.500 59.018 0.089 0.000 2.408 33 C CB 0.528 28.318 27.740 0.083 0.000 2.517 33 C HN 0.700 nan 8.230 nan 0.000 0.696 34 S N 0.503 116.329 115.700 0.210 0.000 2.617 34 S HA 0.285 4.755 4.470 0.000 0.000 0.259 34 S C -0.033 174.692 174.600 0.209 0.000 1.301 34 S CA -0.574 57.776 58.200 0.249 0.000 0.984 34 S CB 0.370 63.790 63.200 0.367 0.000 0.954 34 S HN 0.841 nan 8.310 nan 0.000 0.572 35 V N 2.135 122.182 119.914 0.221 0.000 2.843 35 V HA 0.288 4.408 4.120 0.000 0.000 0.305 35 V C -2.230 173.955 176.094 0.150 0.000 1.065 35 V CA -1.742 60.660 62.300 0.171 0.000 1.116 35 V CB 0.305 32.267 31.823 0.233 0.000 0.968 35 V HN 0.839 nan 8.190 nan 0.000 0.487 36 P HA 0.280 nan 4.420 nan 0.000 0.270 36 P C -1.204 176.271 177.300 0.292 0.000 1.227 36 P CA 0.332 63.418 63.100 -0.023 0.000 0.788 36 P CB 0.300 31.820 31.700 -0.300 0.000 0.926 37 F N -2.561 117.503 119.950 0.191 0.000 2.789 37 F HA 0.764 5.291 4.527 0.000 0.000 0.319 37 F C -0.947 175.041 175.800 0.314 0.000 1.168 37 F CA -1.255 56.932 58.000 0.312 0.000 0.934 37 F CB 0.742 40.015 39.000 0.455 0.000 1.375 37 F HN 0.254 nan 8.300 nan 0.000 0.480 38 S N 0.425 116.396 115.700 0.451 0.000 2.542 38 S HA 0.802 5.272 4.470 0.000 0.000 0.293 38 S C -2.060 172.848 174.600 0.513 0.000 1.089 38 S CA -0.406 57.926 58.200 0.220 0.000 0.961 38 S CB 1.817 64.905 63.200 -0.187 0.000 1.062 38 S HN 1.205 nan 8.310 nan 0.000 0.483 39 Y N 1.821 122.278 120.300 0.262 0.000 2.480 39 Y HA 0.406 4.956 4.550 0.000 0.000 0.329 39 Y C -0.220 175.795 175.900 0.192 0.000 1.127 39 Y CA -0.794 57.452 58.100 0.243 0.000 1.037 39 Y CB 1.245 39.824 38.460 0.197 0.000 1.320 39 Y HN 0.990 nan 8.280 nan 0.000 0.446 40 K N 4.144 124.346 120.400 -0.331 0.000 3.012 40 K HA -0.224 4.096 4.320 0.000 0.000 0.259 40 K C 0.835 177.393 176.600 -0.070 0.000 0.989 40 K CA 1.328 57.449 56.287 -0.276 0.000 0.728 40 K CB -1.519 30.758 32.500 -0.371 0.000 1.260 40 K HN 1.510 nan 8.250 nan 0.000 0.480 41 G N -0.437 108.344 108.800 -0.033 0.000 2.179 41 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 41 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 41 G C -0.237 174.643 174.900 -0.034 0.000 0.977 41 G CA 0.859 45.939 45.100 -0.034 0.000 0.641 41 G HN 0.378 nan 8.290 nan 0.000 0.533 42 K N 0.033 120.437 120.400 0.007 0.000 2.435 42 K HA 0.592 4.912 4.320 0.000 0.000 0.251 42 K C -0.666 175.879 176.600 -0.092 0.000 0.954 42 K CA -0.852 55.381 56.287 -0.090 0.000 0.820 42 K CB 1.701 34.080 32.500 -0.201 0.000 1.292 42 K HN 0.016 nan 8.250 nan 0.000 0.436 43 T N 2.187 116.638 114.554 -0.172 0.000 2.870 43 T HA 0.164 4.514 4.350 0.000 0.000 0.300 43 T C -0.607 173.938 174.700 -0.258 0.000 0.989 43 T CA 0.184 62.210 62.100 -0.124 0.000 1.139 43 T CB -0.033 68.811 68.868 -0.040 0.000 0.920 43 T HN 0.412 nan 8.240 nan 0.000 0.537 44 H N 0.851 119.724 119.070 -0.328 0.000 2.907 44 H HA 0.798 5.354 4.556 0.000 0.000 0.361 44 H C -0.623 174.406 175.328 -0.498 0.000 1.194 44 H CA -0.763 55.017 56.048 -0.445 0.000 1.152 44 H CB 1.700 30.896 29.762 -0.943 0.000 1.867 44 H HN 0.494 nan 8.280 nan 0.000 0.561 45 I N 1.053 121.561 120.570 -0.103 0.000 2.775 45 I HA 0.243 4.413 4.170 0.000 0.000 0.295 45 I C -1.506 174.688 176.117 0.127 0.000 1.287 45 I CA -0.696 60.580 61.300 -0.039 0.000 1.029 45 I CB 1.420 39.203 38.000 -0.362 0.000 1.282 45 I HN 0.514 nan 8.210 nan 0.000 0.426 46 Y N 4.519 125.026 120.300 0.344 0.000 2.308 46 Y HA 0.672 5.222 4.550 0.000 0.000 0.329 46 Y C 0.788 176.805 175.900 0.195 0.000 1.111 46 Y CA -0.234 58.036 58.100 0.284 0.000 1.179 46 Y CB 1.756 40.327 38.460 0.184 0.000 1.201 46 Y HN 0.514 nan 8.280 nan 0.000 0.483 47 G N 2.278 111.311 108.800 0.388 0.000 2.519 47 G HA2 0.508 4.468 3.960 0.000 0.000 0.307 47 G HA3 0.508 4.468 3.960 0.000 0.000 0.307 47 G C -1.597 173.286 174.900 -0.029 0.000 1.266 47 G CA -1.219 43.922 45.100 0.068 0.000 0.970 47 G HN 0.592 nan 8.290 nan 0.000 0.481 48 R N 1.265 121.612 120.500 -0.254 0.000 2.216 48 R HA 0.452 4.792 4.340 0.000 0.000 0.332 48 R C -1.118 174.906 176.300 -0.460 0.000 1.056 48 R CA -0.285 55.571 56.100 -0.408 0.000 0.901 48 R CB 0.811 30.741 30.300 -0.617 0.000 1.039 48 R HN 0.202 nan 8.270 nan 0.000 0.456 49 V N 4.942 124.597 119.914 -0.431 0.000 2.357 49 V HA 0.405 4.525 4.120 0.000 0.000 0.284 49 V C -0.251 175.739 176.094 -0.173 0.000 1.018 49 V CA -0.491 61.578 62.300 -0.384 0.000 0.841 49 V CB 1.137 32.540 31.823 -0.701 0.000 0.991 49 V HN 0.875 nan 8.190 nan 0.000 0.437 50 E N 3.466 123.746 120.200 0.134 0.000 2.363 50 E HA 0.353 4.704 4.350 0.000 0.000 0.281 50 E C -1.067 175.668 176.600 0.224 0.000 0.953 50 E CA -0.914 55.628 56.400 0.237 0.000 0.778 50 E CB 2.022 31.771 29.700 0.082 0.000 1.220 50 E HN 0.564 nan 8.360 nan 0.000 0.431 51 K N 2.689 123.146 120.400 0.096 0.000 2.484 51 K HA 0.014 4.335 4.320 0.000 0.000 0.280 51 K C 1.063 177.583 176.600 -0.135 0.000 1.013 51 K CA 0.232 56.441 56.287 -0.131 0.000 1.029 51 K CB 0.636 33.032 32.500 -0.173 0.000 0.902 51 K HN 0.456 nan 8.250 nan 0.000 0.481 52 R N 2.006 122.415 120.500 -0.151 0.000 2.115 52 R HA -0.133 4.207 4.340 0.000 0.000 0.230 52 R C 0.558 176.758 176.300 -0.167 0.000 1.111 52 R CA 1.997 57.987 56.100 -0.184 0.000 0.976 52 R CB 0.135 30.350 30.300 -0.142 0.000 0.870 52 R HN 0.654 nan 8.270 nan 0.000 0.445 53 D N -0.109 120.232 120.400 -0.097 0.000 2.370 53 D HA 0.059 4.699 4.640 0.000 0.000 0.230 53 D C 0.386 176.702 176.300 0.027 0.000 1.143 53 D CA -0.113 53.877 54.000 -0.018 0.000 0.834 53 D CB -0.214 40.584 40.800 -0.004 0.000 0.944 53 D HN 0.339 nan 8.370 nan 0.000 0.504 54 I N -2.309 118.231 120.570 -0.050 0.000 2.913 54 I HA 0.610 4.780 4.170 0.000 0.000 0.302 54 I C -1.838 174.220 176.117 -0.099 0.000 1.246 54 I CA -0.949 60.387 61.300 0.061 0.000 1.010 54 I CB 1.756 39.785 38.000 0.049 0.000 1.259 54 I HN -0.214 nan 8.210 nan 0.000 0.434 55 W N 4.923 126.224 121.300 0.002 0.000 2.647 55 W HA 0.698 5.358 4.660 0.000 0.000 0.353 55 W C 0.708 177.231 176.519 0.007 0.000 1.080 55 W CA 0.159 57.505 57.345 0.000 0.000 1.208 55 W CB 1.577 31.026 29.460 -0.018 0.000 1.396 55 W HN 0.832 nan 8.180 nan 0.000 0.573 56 A N 1.396 124.335 122.820 0.197 0.000 2.704 56 A HA 0.087 4.407 4.320 0.000 0.000 0.299 56 A C 0.403 178.034 177.584 0.078 0.000 1.507 56 A CA 1.397 53.501 52.037 0.111 0.000 0.776 56 A CB -1.690 17.380 19.000 0.117 0.000 1.027 56 A HN 1.428 nan 8.150 nan 0.000 0.475 57 A N -0.252 122.604 122.820 0.061 0.000 2.992 57 A HA 0.639 4.959 4.320 0.000 0.000 0.263 57 A C 0.337 177.981 177.584 0.101 0.000 0.928 57 A CA 0.676 52.759 52.037 0.076 0.000 1.061 57 A CB 0.081 19.129 19.000 0.080 0.000 1.173 57 A HN 0.983 nan 8.150 nan 0.000 0.482 58 S N 1.539 117.277 115.700 0.064 0.000 2.608 58 S HA 0.745 5.215 4.470 0.000 0.000 0.291 58 S C -0.229 174.436 174.600 0.109 0.000 1.146 58 S CA -0.637 57.585 58.200 0.036 0.000 1.043 58 S CB 0.858 64.000 63.200 -0.096 0.000 1.037 58 S HN 0.769 nan 8.310 nan 0.000 0.520 59 H N -1.336 117.716 119.070 -0.030 0.000 2.908 59 H HA 0.768 5.324 4.556 0.000 0.000 0.350 59 H C -1.655 173.683 175.328 0.017 0.000 1.217 59 H CA -1.118 54.926 56.048 -0.007 0.000 1.168 59 H CB 0.442 30.185 29.762 -0.032 0.000 1.891 59 H HN 0.363 nan 8.280 nan 0.000 0.566 60 V N 2.120 122.092 119.914 0.096 0.000 2.495 60 V HA 0.432 4.552 4.120 0.000 0.000 0.298 60 V C -0.014 176.262 176.094 0.303 0.000 1.031 60 V CA -0.834 61.549 62.300 0.137 0.000 0.871 60 V CB 1.467 33.456 31.823 0.278 0.000 0.988 60 V HN 0.629 nan 8.190 nan 0.000 0.432 61 R N 2.655 123.267 120.500 0.188 0.000 2.832 61 R HA 0.624 4.965 4.340 0.000 0.000 0.271 61 R C -1.077 175.365 176.300 0.237 0.000 0.996 61 R CA -1.001 55.172 56.100 0.122 0.000 0.977 61 R CB 2.197 32.311 30.300 -0.310 0.000 1.168 61 R HN 0.547 nan 8.270 nan 0.000 0.482 62 L N 1.661 122.973 121.223 0.148 0.000 2.289 62 L HA 0.510 4.850 4.340 0.000 0.000 0.285 62 L C -1.340 175.438 176.870 -0.153 0.000 1.049 62 L CA -0.009 54.872 54.840 0.070 0.000 0.804 62 L CB 0.490 42.632 42.059 0.138 0.000 1.195 62 L HN 0.347 nan 8.230 nan 0.000 0.428 63 F N 2.928 122.967 119.950 0.148 0.000 2.495 63 F HA 0.483 5.010 4.527 0.000 0.000 0.327 63 F C 0.153 176.102 175.800 0.248 0.000 1.103 63 F CA -0.652 57.491 58.000 0.238 0.000 0.949 63 F CB 1.592 40.809 39.000 0.361 0.000 1.142 63 F HN 0.455 nan 8.300 nan 0.000 0.457 64 E N 2.256 122.648 120.200 0.320 0.000 2.156 64 E HA 0.118 4.468 4.350 0.000 0.000 0.279 64 E C -0.585 175.969 176.600 -0.076 0.000 0.965 64 E CA -0.611 55.753 56.400 -0.060 0.000 0.789 64 E CB 0.994 30.614 29.700 -0.133 0.000 1.098 64 E HN 0.725 nan 8.360 nan 0.000 0.397 65 E N 2.839 122.830 120.200 -0.347 0.000 2.585 65 E HA -0.082 4.268 4.350 0.000 0.000 0.252 65 E C 0.083 176.421 176.600 -0.436 0.000 0.981 65 E CA 0.643 56.580 56.400 -0.772 0.000 0.943 65 E CB 0.421 29.719 29.700 -0.670 0.000 0.923 65 E HN 0.592 nan 8.360 nan 0.000 0.486 66 T N 1.142 115.464 114.554 -0.388 0.000 3.170 66 T HA 0.486 4.836 4.350 0.000 0.000 0.288 66 T C 0.218 174.800 174.700 -0.197 0.000 0.992 66 T CA 0.008 61.977 62.100 -0.218 0.000 0.909 66 T CB 0.760 69.557 68.868 -0.118 0.000 1.133 66 T HN 0.471 nan 8.240 nan 0.000 0.530 67 G N 0.514 109.156 108.800 -0.263 0.000 2.356 67 G HA2 0.398 4.358 3.960 0.000 0.000 0.294 67 G HA3 0.398 4.358 3.960 0.000 0.000 0.294 67 G C -1.835 172.937 174.900 -0.213 0.000 1.423 67 G CA -1.086 43.902 45.100 -0.187 0.000 0.806 67 G HN 0.259 nan 8.290 nan 0.000 0.527 68 K N 0.989 121.312 120.400 -0.128 0.000 2.419 68 K HA 0.161 4.481 4.320 0.000 0.000 0.282 68 K C -0.150 176.403 176.600 -0.080 0.000 1.056 68 K CA 0.601 56.834 56.287 -0.090 0.000 1.035 68 K CB 0.015 32.489 32.500 -0.044 0.000 0.921 68 K HN 0.532 nan 8.250 nan 0.000 0.472 69 D N 2.031 122.403 120.400 -0.047 0.000 2.882 69 D HA -0.213 4.427 4.640 0.000 0.000 0.229 69 D C -0.369 175.906 176.300 -0.043 0.000 1.167 69 D CA 1.162 55.193 54.000 0.052 0.000 0.759 69 D CB -0.527 40.311 40.800 0.062 0.000 1.088 69 D HN 0.729 nan 8.370 nan 0.000 0.425 70 E N -0.255 119.798 120.200 -0.245 0.000 2.224 70 E HA 0.500 4.850 4.350 0.000 0.000 0.265 70 E C -1.212 175.076 176.600 -0.520 0.000 0.878 70 E CA -0.615 55.629 56.400 -0.260 0.000 0.759 70 E CB 1.090 30.686 29.700 -0.173 0.000 1.164 70 E HN -0.122 nan 8.360 nan 0.000 0.414 71 F N 1.879 121.700 119.950 -0.214 0.000 2.539 71 F HA 0.338 4.865 4.527 0.000 0.000 0.318 71 F C -0.098 175.816 175.800 0.189 0.000 1.135 71 F CA -0.479 57.478 58.000 -0.072 0.000 0.915 71 F CB 2.540 41.398 39.000 -0.237 0.000 1.176 71 F HN 0.209 nan 8.300 nan 0.000 0.440 72 T N 2.746 117.527 114.554 0.377 0.000 2.823 72 T HA 0.660 5.010 4.350 0.000 0.000 0.279 72 T C -0.103 174.821 174.700 0.373 0.000 0.998 72 T CA -0.609 61.715 62.100 0.374 0.000 0.994 72 T CB 1.489 70.452 68.868 0.158 0.000 0.960 72 T HN 0.707 nan 8.240 nan 0.000 0.448 73 A N 2.803 125.774 122.820 0.252 0.000 2.498 73 A HA 0.431 4.751 4.320 0.000 0.000 0.239 73 A C 0.295 177.813 177.584 -0.111 0.000 1.068 73 A CA -0.311 51.559 52.037 -0.278 0.000 0.766 73 A CB 0.050 18.837 19.000 -0.354 0.000 1.003 73 A HN 0.691 nan 8.150 nan 0.000 0.497 74 V N 5.587 125.418 119.914 -0.139 0.000 2.432 74 V HA 0.200 4.320 4.120 0.000 0.000 0.271 74 V C -1.902 174.151 176.094 -0.068 0.000 1.046 74 V CA -1.143 61.136 62.300 -0.035 0.000 0.945 74 V CB 0.822 32.666 31.823 0.035 0.000 0.992 74 V HN 0.804 nan 8.190 nan 0.000 0.471 75 P HA -0.008 nan 4.420 nan 0.000 0.264 75 P C 0.446 177.698 177.300 -0.080 0.000 1.173 75 P CA 0.449 63.515 63.100 -0.056 0.000 0.761 75 P CB 0.148 31.829 31.700 -0.031 0.000 0.794 76 E N -0.595 119.543 120.200 -0.105 0.000 2.791 76 E HA -0.213 4.137 4.350 0.000 0.000 0.271 76 E C -0.618 175.867 176.600 -0.191 0.000 1.044 76 E CA 0.273 56.596 56.400 -0.129 0.000 0.814 76 E CB -1.559 28.085 29.700 -0.094 0.000 1.400 76 E HN 0.365 nan 8.360 nan 0.000 0.423 77 L N 0.604 121.682 121.223 -0.242 0.000 2.362 77 L HA 0.624 4.964 4.340 0.000 0.000 0.275 77 L C 0.087 176.628 176.870 -0.549 0.000 0.998 77 L CA -0.501 54.075 54.840 -0.440 0.000 0.820 77 L CB 1.879 43.746 42.059 -0.319 0.000 1.270 77 L HN 0.139 nan 8.230 nan 0.000 0.415 78 S N 1.385 116.541 115.700 -0.907 0.000 2.587 78 S HA 0.665 5.135 4.470 0.000 0.000 0.269 78 S C -2.147 171.963 174.600 -0.816 0.000 1.154 78 S CA -0.898 56.950 58.200 -0.586 0.000 0.824 78 S CB 1.724 64.817 63.200 -0.177 0.000 1.118 78 S HN 0.550 nan 8.310 nan 0.000 0.462 79 W N 0.421 121.724 121.300 0.005 0.000 3.022 79 W HA 0.380 5.040 4.660 0.000 0.000 0.335 79 W C -0.671 175.872 176.519 0.040 0.000 1.133 79 W CA -0.518 56.827 57.345 -0.001 0.000 1.219 79 W CB 1.997 31.437 29.460 -0.033 0.000 1.409 79 W HN 0.695 nan 8.180 nan 0.000 0.507 80 E N 3.712 124.046 120.200 0.224 0.000 1.979 80 E HA 0.349 4.699 4.350 0.000 0.000 0.285 80 E C -0.314 176.344 176.600 0.096 0.000 1.188 80 E CA 0.054 56.536 56.400 0.136 0.000 1.214 80 E CB 0.120 29.868 29.700 0.080 0.000 1.210 80 E HN 0.318 nan 8.360 nan 0.000 0.477 81 L N -0.091 121.187 121.223 0.091 0.000 2.491 81 L HA 0.421 4.761 4.340 0.000 0.000 0.254 81 L C 0.198 177.043 176.870 -0.042 0.000 1.048 81 L CA -1.021 53.820 54.840 0.001 0.000 0.855 81 L CB 1.843 43.883 42.059 -0.030 0.000 1.466 81 L HN 0.031 nan 8.230 nan 0.000 0.409 82 E N -0.440 119.706 120.200 -0.089 0.000 2.232 82 E HA 0.313 4.663 4.350 0.000 0.000 0.264 82 E C -1.396 175.119 176.600 -0.141 0.000 0.973 82 E CA -0.929 55.385 56.400 -0.144 0.000 0.849 82 E CB 0.927 30.540 29.700 -0.146 0.000 1.198 82 E HN 0.469 nan 8.360 nan 0.000 0.407 83 D N 1.618 121.907 120.400 -0.185 0.000 3.003 83 D HA -0.113 4.527 4.640 0.000 0.000 0.223 83 D C -2.337 173.975 176.300 0.020 0.000 1.204 83 D CA 0.377 54.331 54.000 -0.078 0.000 0.828 83 D CB -1.092 39.697 40.800 -0.018 0.000 0.918 83 D HN 0.206 nan 8.370 nan 0.000 0.401 84 P HA 0.296 nan 4.420 nan 0.000 0.274 84 P C -0.408 176.877 177.300 -0.025 0.000 1.237 84 P CA -0.149 62.811 63.100 -0.233 0.000 0.793 84 P CB 0.500 32.108 31.700 -0.154 0.000 0.977 85 Y N -0.430 119.673 120.300 -0.329 0.000 2.565 85 Y HA 0.719 5.269 4.550 0.000 0.000 0.330 85 Y C -0.886 174.910 175.900 -0.173 0.000 1.150 85 Y CA -1.517 56.490 58.100 -0.155 0.000 1.055 85 Y CB 0.634 39.029 38.460 -0.107 0.000 1.337 85 Y HN 0.425 nan 8.280 nan 0.000 0.457 86 I N 0.389 121.035 120.570 0.127 0.000 3.042 86 I HA 1.111 5.281 4.170 0.000 0.000 0.310 86 I C -1.016 175.205 176.117 0.175 0.000 1.117 86 I CA -1.408 59.937 61.300 0.074 0.000 1.003 86 I CB 2.408 40.437 38.000 0.048 0.000 1.228 86 I HN 1.056 nan 8.210 nan 0.000 0.443 87 A N 2.799 125.733 122.820 0.190 0.000 2.606 87 A HA 0.657 4.978 4.320 0.000 0.000 0.293 87 A C -1.563 176.212 177.584 0.318 0.000 1.082 87 A CA -0.806 51.365 52.037 0.224 0.000 0.685 87 A CB 2.038 21.163 19.000 0.208 0.000 1.284 87 A HN 0.790 nan 8.150 nan 0.000 0.408 88 K N 1.285 121.852 120.400 0.278 0.000 2.265 88 K HA 0.662 4.982 4.320 0.000 0.000 0.267 88 K C -1.797 174.899 176.600 0.159 0.000 0.994 88 K CA -0.407 56.051 56.287 0.285 0.000 0.860 88 K CB 0.533 33.070 32.500 0.063 0.000 1.099 88 K HN 0.507 nan 8.250 nan 0.000 0.448 89 I N 3.804 124.467 120.570 0.156 0.000 2.499 89 I HA 0.200 4.370 4.170 0.000 0.000 0.288 89 I C -0.460 175.699 176.117 0.070 0.000 1.048 89 I CA -0.604 60.751 61.300 0.091 0.000 1.062 89 I CB 1.808 39.854 38.000 0.076 0.000 1.238 89 I HN 0.673 nan 8.210 nan 0.000 0.426 90 N N 5.332 124.062 118.700 0.049 0.000 2.686 90 N HA -0.281 4.459 4.740 0.000 0.000 0.261 90 N C -0.017 175.528 175.510 0.058 0.000 1.001 90 N CA 1.161 54.234 53.050 0.039 0.000 0.764 90 N CB -0.990 37.507 38.487 0.016 0.000 0.898 90 N HN 0.935 nan 8.380 nan 0.000 0.544 91 N N -2.101 116.644 118.700 0.076 0.000 2.800 91 N HA -0.277 4.463 4.740 0.000 0.000 0.250 91 N C -0.103 175.513 175.510 0.178 0.000 1.078 91 N CA 1.614 54.726 53.050 0.103 0.000 0.804 91 N CB -0.497 38.035 38.487 0.075 0.000 1.135 91 N HN 0.922 nan 8.380 nan 0.000 0.565 95 F N 5.512 125.385 119.950 -0.129 0.000 2.443 95 F HA 0.913 5.440 4.527 0.000 0.000 0.335 95 F C 0.349 175.869 175.800 -0.467 0.000 1.104 95 F CA 0.021 57.759 58.000 -0.435 0.000 1.013 95 F CB 1.935 40.528 39.000 -0.679 0.000 1.136 95 F HN 0.474 nan 8.300 nan 0.000 0.470 96 G N 1.939 109.700 108.800 -1.732 0.000 2.695 96 G HA2 0.679 4.639 3.960 0.000 0.000 0.290 96 G HA3 0.679 4.639 3.960 0.000 0.000 0.290 96 G C -1.381 172.345 174.900 -1.957 0.000 1.410 96 G CA -0.555 43.432 45.100 -1.855 0.000 0.844 96 G HN 1.171 nan 8.290 nan 0.000 0.478 97 G N -1.398 106.796 108.800 -1.009 0.000 2.576 97 G HA2 0.543 4.504 3.960 0.000 0.000 0.290 97 G HA3 0.543 4.504 3.960 0.000 0.000 0.290 97 G C -1.038 173.791 174.900 -0.119 0.000 1.442 97 G CA -0.440 44.373 45.100 -0.478 0.000 0.792 97 G HN 0.669 nan 8.290 nan 0.000 0.491 98 T N 0.669 115.198 114.554 -0.041 0.000 2.749 98 T HA 0.470 4.820 4.350 0.000 0.000 0.295 98 T C 0.346 175.004 174.700 -0.071 0.000 0.936 98 T CA 0.010 62.111 62.100 0.001 0.000 1.060 98 T CB 0.962 69.828 68.868 -0.003 0.000 0.904 98 T HN 0.544 nan 8.240 nan 0.000 0.500 99 R N 2.958 123.378 120.500 -0.134 0.000 2.294 99 R HA 0.533 4.873 4.340 0.000 0.000 0.319 99 R C -1.356 174.924 176.300 -0.033 0.000 0.984 99 R CA -0.410 55.514 56.100 -0.293 0.000 0.861 99 R CB 0.628 30.266 30.300 -1.103 0.000 1.104 99 R HN 0.436 nan 8.270 nan 0.000 0.451 100 V N 4.580 124.493 119.914 -0.002 0.000 2.378 100 V HA 0.644 4.765 4.120 0.000 0.000 0.288 100 V C 0.709 176.852 176.094 0.080 0.000 1.016 100 V CA -0.430 61.923 62.300 0.089 0.000 0.840 100 V CB 0.967 32.828 31.823 0.064 0.000 0.994 100 V HN 0.933 nan 8.190 nan 0.000 0.431 108 L N 2.469 123.725 121.223 0.054 0.000 2.145 108 L HA 0.820 5.160 4.340 0.000 0.000 0.201 108 L C 1.166 178.034 176.870 -0.004 0.000 1.075 108 L CA 2.188 57.046 54.840 0.029 0.000 0.773 108 L CB -0.919 41.162 42.059 0.037 0.000 0.936 108 L HN 2.407 nan 8.230 nan 0.000 0.451 109 S N -2.602 113.103 115.700 0.009 0.000 2.615 109 S HA 0.705 5.175 4.470 0.000 0.000 0.269 109 S C -1.063 173.508 174.600 -0.049 0.000 1.161 109 S CA 0.011 58.123 58.200 -0.147 0.000 0.817 109 S CB 1.135 64.259 63.200 -0.126 0.000 1.131 109 S HN 1.631 nan 8.310 nan 0.000 0.467 110 Y N -1.761 118.404 120.300 -0.226 0.000 2.597 110 Y HA 0.876 5.426 4.550 0.000 0.000 0.340 110 Y C -1.960 173.715 175.900 -0.376 0.000 1.097 110 Y CA -1.489 56.526 58.100 -0.142 0.000 1.037 110 Y CB 0.693 39.117 38.460 -0.060 0.000 1.305 110 Y HN 0.765 nan 8.280 nan 0.000 0.463 111 Y N -0.033 120.381 120.300 0.191 0.000 2.562 111 Y HA 0.677 5.228 4.550 0.000 0.000 0.345 111 Y C 0.300 176.321 175.900 0.202 0.000 1.045 111 Y CA -1.587 56.627 58.100 0.190 0.000 1.028 111 Y CB 2.515 41.123 38.460 0.247 0.000 1.297 111 Y HN 1.028 nan 8.280 nan 0.000 0.463 112 G N 1.539 110.588 108.800 0.414 0.000 2.356 112 G HA2 0.353 4.313 3.960 0.000 0.000 0.300 112 G HA3 0.353 4.313 3.960 0.000 0.000 0.300 112 G C -1.491 173.656 174.900 0.411 0.000 1.107 112 G CA -0.042 45.254 45.100 0.327 0.000 0.960 112 G HN 0.316 nan 8.290 nan 0.000 0.418 113 Y N 1.567 121.878 120.300 0.017 0.000 2.323 113 Y HA 0.573 5.123 4.550 0.000 0.000 0.331 113 Y C -0.255 175.466 175.900 -0.299 0.000 1.092 113 Y CA -1.537 56.574 58.100 0.018 0.000 1.150 113 Y CB 1.499 40.041 38.460 0.135 0.000 1.200 113 Y HN 0.401 nan 8.280 nan 0.000 0.472 114 F N 3.098 122.882 119.950 -0.276 0.000 2.520 114 F HA 0.535 5.062 4.527 0.000 0.000 0.322 114 F C -1.122 174.362 175.800 -0.527 0.000 1.103 114 F CA -1.123 56.655 58.000 -0.370 0.000 0.926 114 F CB 1.366 40.000 39.000 -0.609 0.000 1.154 114 F HN 0.256 nan 8.300 nan 0.000 0.453 115 Y N 1.445 121.875 120.300 0.217 0.000 2.512 115 Y HA 0.720 5.271 4.550 0.000 0.000 0.348 115 Y C -0.330 175.791 175.900 0.367 0.000 0.990 115 Y CA -1.493 56.806 58.100 0.333 0.000 1.033 115 Y CB 2.026 40.651 38.460 0.275 0.000 1.259 115 Y HN 0.505 nan 8.280 nan 0.000 0.461 116 R N 0.640 121.363 120.500 0.372 0.000 2.837 116 R HA 0.962 5.302 4.340 0.000 0.000 0.271 116 R C -0.419 175.895 176.300 0.023 0.000 0.993 116 R CA -0.682 55.465 56.100 0.078 0.000 0.931 116 R CB 2.369 32.509 30.300 -0.266 0.000 1.206 116 R HN 0.918 nan 8.270 nan 0.000 0.474 117 G N 0.298 109.071 108.800 -0.044 0.000 2.366 117 G HA2 0.025 3.985 3.960 0.000 0.000 0.190 117 G HA3 0.025 3.985 3.960 0.000 0.000 0.190 117 G C -1.328 173.511 174.900 -0.102 0.000 1.299 117 G CA -0.141 44.930 45.100 -0.049 0.000 1.056 117 G HN 0.709 nan 8.290 nan 0.000 0.468 118 T N 0.891 115.375 114.554 -0.116 0.000 2.945 118 T HA 0.648 4.998 4.350 0.000 0.000 0.286 118 T C -1.748 172.714 174.700 -0.396 0.000 1.025 118 T CA -1.242 60.730 62.100 -0.214 0.000 1.039 118 T CB 1.843 70.691 68.868 -0.033 0.000 1.068 118 T HN 0.136 nan 8.240 nan 0.000 0.497 119 P HA 0.031 nan 4.420 nan 0.000 0.228 119 P C 0.626 177.725 177.300 -0.335 0.000 1.151 119 P CA 0.694 63.401 63.100 -0.654 0.000 0.770 119 P CB 0.254 31.422 31.700 -0.887 0.000 0.786 120 D N -0.815 119.421 120.400 -0.274 0.000 2.301 120 D HA 0.035 4.676 4.640 0.000 0.000 0.206 120 D C 0.224 176.537 176.300 0.021 0.000 0.979 120 D CA 0.764 54.748 54.000 -0.027 0.000 0.874 120 D CB 0.395 41.259 40.800 0.107 0.000 0.968 120 D HN 0.221 nan 8.370 nan 0.000 0.510 121 E N 0.468 120.658 120.200 -0.016 0.000 2.621 121 E HA 0.303 4.653 4.350 0.000 0.000 0.263 121 E C -0.876 175.738 176.600 0.023 0.000 1.033 121 E CA -0.144 56.273 56.400 0.028 0.000 0.778 121 E CB 1.694 31.417 29.700 0.038 0.000 1.426 121 E HN -0.002 nan 8.360 nan 0.000 0.394 122 L N 2.027 123.292 121.223 0.070 0.000 2.296 122 L HA 0.512 4.852 4.340 0.000 0.000 0.286 122 L C -0.127 176.925 176.870 0.303 0.000 1.023 122 L CA -0.501 54.407 54.840 0.113 0.000 0.812 122 L CB 1.770 43.788 42.059 -0.068 0.000 1.223 122 L HN 0.290 nan 8.230 nan 0.000 0.421 123 T N 1.830 116.573 114.554 0.316 0.000 2.786 123 T HA 0.222 4.572 4.350 0.000 0.000 0.283 123 T C -0.516 174.400 174.700 0.359 0.000 0.992 123 T CA -0.384 61.909 62.100 0.321 0.000 0.954 123 T CB 0.543 69.512 68.868 0.169 0.000 0.934 123 T HN 0.287 nan 8.240 nan 0.000 0.440 124 Y N 4.571 124.969 120.300 0.165 0.000 2.904 124 Y HA 0.158 4.708 4.550 0.000 0.000 0.336 124 Y C 0.505 176.383 175.900 -0.037 0.000 1.263 124 Y CA 0.005 57.920 58.100 -0.308 0.000 1.547 124 Y CB 0.196 38.401 38.460 -0.425 0.000 1.272 124 Y HN 0.725 nan 8.280 nan 0.000 0.596 125 F N 1.074 120.394 119.950 -1.050 0.000 2.912 125 F HA 0.451 4.978 4.527 0.000 0.000 0.357 125 F C -0.148 175.116 175.800 -0.893 0.000 1.003 125 F CA 0.360 57.925 58.000 -0.724 0.000 1.132 125 F CB 0.238 39.042 39.000 -0.326 0.000 1.055 125 F HN 0.489 nan 8.300 nan 0.000 0.572 126 T N 0.534 114.044 114.554 -1.740 0.000 2.663 126 T HA 0.637 4.987 4.350 0.000 0.000 0.305 126 T C -2.015 172.293 174.700 -0.653 0.000 1.660 126 T CA -0.632 60.853 62.100 -1.024 0.000 0.976 126 T CB 1.713 70.075 68.868 -0.843 0.000 1.705 126 T HN 0.667 nan 8.240 nan 0.000 0.494 127 R N -0.317 120.051 120.500 -0.221 0.000 2.733 127 R HA 0.774 5.114 4.340 0.000 0.000 0.272 127 R C -0.020 176.385 176.300 0.176 0.000 1.029 127 R CA -0.872 55.306 56.100 0.129 0.000 0.888 127 R CB 0.410 30.815 30.300 0.175 0.000 1.251 127 R HN 0.822 nan 8.270 nan 0.000 0.464 128 G N 0.291 109.292 108.800 0.336 0.000 2.543 128 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 128 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 128 G C -2.270 172.792 174.900 0.271 0.000 1.310 128 G CA -1.723 43.534 45.100 0.262 0.000 1.025 128 G HN 0.543 nan 8.290 nan 0.000 0.502 129 P HA 0.189 nan 4.420 nan 0.000 0.272 129 P C 0.556 177.848 177.300 -0.014 0.000 1.223 129 P CA -0.007 63.157 63.100 0.106 0.000 0.784 129 P CB 0.542 32.267 31.700 0.041 0.000 0.923 130 G N 1.030 109.755 108.800 -0.125 0.000 2.484 130 G HA2 0.198 4.158 3.960 0.000 0.000 0.235 130 G HA3 0.198 4.158 3.960 0.000 0.000 0.235 130 G C -0.007 174.574 174.900 -0.531 0.000 1.282 130 G CA -0.092 44.657 45.100 -0.585 0.000 0.857 130 G HN 0.796 nan 8.290 nan 0.000 0.571 134 D N 0.003 120.469 120.400 0.111 0.000 2.837 134 D HA -0.149 4.491 4.640 0.000 0.000 0.230 134 D C -0.657 175.662 176.300 0.031 0.000 1.152 134 D CA 1.260 55.302 54.000 0.069 0.000 0.736 134 D CB -1.484 39.441 40.800 0.207 0.000 1.084 134 D HN 0.433 nan 8.370 nan 0.000 0.429 135 I N 0.553 121.144 120.570 0.036 0.000 2.342 135 I HA 0.274 4.444 4.170 0.000 0.000 0.291 135 I C 0.813 176.993 176.117 0.104 0.000 1.010 135 I CA -0.137 61.260 61.300 0.161 0.000 1.308 135 I CB 0.869 39.069 38.000 0.334 0.000 1.400 135 I HN -0.248 nan 8.210 nan 0.000 0.488 136 R N 5.132 125.768 120.500 0.227 0.000 2.771 136 R HA 0.796 5.136 4.340 0.000 0.000 0.274 136 R C -1.086 175.453 176.300 0.400 0.000 0.987 136 R CA -0.879 55.372 56.100 0.252 0.000 0.908 136 R CB 2.186 32.546 30.300 0.100 0.000 1.213 136 R HN 0.486 nan 8.270 nan 0.000 0.468 137 V N -0.911 119.226 119.914 0.372 0.000 3.160 137 V HA 0.910 5.030 4.120 0.000 0.000 0.310 137 V C -1.103 175.144 176.094 0.256 0.000 1.181 137 V CA -0.952 61.526 62.300 0.297 0.000 1.047 137 V CB 2.289 34.237 31.823 0.209 0.000 1.068 137 V HN 0.690 nan 8.190 nan 0.000 0.441 138 L N -0.989 120.358 121.223 0.208 0.000 2.720 138 L HA 0.695 5.035 4.340 0.000 0.000 0.261 138 L C -0.812 176.127 176.870 0.114 0.000 1.046 138 L CA -0.799 54.132 54.840 0.152 0.000 0.886 138 L CB 1.747 43.892 42.059 0.144 0.000 1.493 138 L HN 0.948 nan 8.230 nan 0.000 0.407 139 Q N 0.935 120.789 119.800 0.089 0.000 2.279 139 Q HA 0.679 5.019 4.340 0.000 0.000 0.256 139 Q C -1.064 174.977 176.000 0.069 0.000 0.937 139 Q CA -0.347 55.497 55.803 0.068 0.000 0.933 139 Q CB 0.997 29.768 28.738 0.055 0.000 1.189 139 Q HN 0.729 nan 8.270 nan 0.000 0.417 140 L N 2.683 123.945 121.223 0.065 0.000 2.479 140 L HA 0.140 4.480 4.340 0.000 0.000 0.249 140 L C 1.630 178.529 176.870 0.048 0.000 1.178 140 L CA -0.259 54.621 54.840 0.066 0.000 0.811 140 L CB 0.393 42.496 42.059 0.074 0.000 1.187 140 L HN 0.815 nan 8.230 nan 0.000 0.480 141 Q N 0.546 120.372 119.800 0.045 0.000 2.112 141 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 141 Q C 1.173 177.191 176.000 0.029 0.000 0.987 141 Q CA 2.264 58.088 55.803 0.036 0.000 0.858 141 Q CB 0.039 28.797 28.738 0.033 0.000 0.905 141 Q HN 0.824 nan 8.270 nan 0.000 0.420 142 D N -2.315 118.102 120.400 0.028 0.000 2.349 142 D HA 0.033 4.673 4.640 0.000 0.000 0.224 142 D C 1.078 177.389 176.300 0.019 0.000 1.029 142 D CA 1.005 55.018 54.000 0.021 0.000 0.879 142 D CB 0.246 41.058 40.800 0.020 0.000 0.906 142 D HN 0.468 nan 8.370 nan 0.000 0.528 143 G N 0.033 108.847 108.800 0.023 0.000 2.195 143 G HA2 -0.277 3.683 3.960 0.000 0.000 0.224 143 G HA3 -0.277 3.683 3.960 0.000 0.000 0.224 143 G C 0.519 175.428 174.900 0.015 0.000 0.990 143 G CA -0.035 45.077 45.100 0.019 0.000 0.639 143 G HN 0.455 nan 8.290 nan 0.000 0.514 144 R N -0.806 119.702 120.500 0.013 0.000 2.668 144 R HA 0.661 5.001 4.340 0.000 0.000 0.268 144 R C -0.156 176.148 176.300 0.006 0.000 1.232 144 R CA -0.539 55.562 56.100 0.001 0.000 1.166 144 R CB 0.441 30.736 30.300 -0.007 0.000 1.179 144 R HN 0.222 nan 8.270 nan 0.000 0.606 145 L N 0.533 121.745 121.223 -0.018 0.000 2.280 145 L HA 0.369 4.709 4.340 0.000 0.000 0.287 145 L C -0.256 176.575 176.870 -0.065 0.000 1.023 145 L CA 0.156 54.984 54.840 -0.021 0.000 0.819 145 L CB 1.334 43.371 42.059 -0.037 0.000 1.212 145 L HN 0.656 nan 8.230 nan 0.000 0.420 146 G N 4.685 113.486 108.800 0.001 0.000 2.370 146 G HA2 0.526 4.486 3.960 0.000 0.000 0.272 146 G HA3 0.526 4.486 3.960 0.000 0.000 0.272 146 G C -1.108 173.707 174.900 -0.141 0.000 1.208 146 G CA -0.309 44.758 45.100 -0.054 0.000 0.856 146 G HN 0.487 nan 8.290 nan 0.000 0.500 147 V N 2.300 121.911 119.914 -0.506 0.000 2.588 147 V HA 0.479 4.599 4.120 0.000 0.000 0.304 147 V C -0.941 174.955 176.094 -0.329 0.000 1.042 147 V CA -0.783 61.358 62.300 -0.264 0.000 0.877 147 V CB 1.512 33.206 31.823 -0.215 0.000 0.996 147 V HN 0.602 nan 8.190 nan 0.000 0.425 148 F N 2.649 122.683 119.950 0.141 0.000 2.427 148 F HA 0.657 5.184 4.527 -0.000 0.000 0.346 148 F C 0.856 176.728 175.800 0.119 0.000 1.120 148 F CA -0.268 57.853 58.000 0.201 0.000 1.033 148 F CB 2.045 41.188 39.000 0.239 0.000 1.126 148 F HN 0.586 nan 8.300 nan 0.000 0.462 149 S N 3.026 118.883 115.700 0.261 0.000 2.745 149 S HA 0.725 5.195 4.470 0.000 0.000 0.292 149 S C -0.359 174.346 174.600 0.175 0.000 1.133 149 S CA -0.867 57.440 58.200 0.178 0.000 0.998 149 S CB 2.110 65.373 63.200 0.105 0.000 1.087 149 S HN 0.616 nan 8.310 nan 0.000 0.551 150 R N 1.595 122.177 120.500 0.137 0.000 2.734 150 R HA 0.329 4.669 4.340 0.000 0.000 0.242 150 R C -3.167 173.196 176.300 0.104 0.000 1.617 150 R CA -1.470 54.702 56.100 0.119 0.000 1.572 150 R CB 0.726 31.103 30.300 0.129 0.000 1.477 150 R HN 0.623 nan 8.270 nan 0.000 0.707 151 P HA 0.142 nan 4.420 nan 0.000 0.267 151 P C -0.611 176.720 177.300 0.053 0.000 1.209 151 P CA 0.010 63.145 63.100 0.059 0.000 0.763 151 P CB 0.812 32.535 31.700 0.038 0.000 0.816 152 R N 2.388 122.918 120.500 0.050 0.000 2.514 152 R HA 0.660 5.000 4.340 0.000 0.000 0.296 152 R C -1.715 174.583 176.300 -0.005 0.000 1.012 152 R CA -0.708 55.404 56.100 0.019 0.000 0.897 152 R CB 1.579 31.890 30.300 0.019 0.000 1.184 152 R HN 0.377 nan 8.270 nan 0.000 0.440 158 S N 1.409 117.126 115.700 0.027 0.000 2.588 158 S HA 0.851 5.321 4.470 0.000 0.000 0.275 158 S C -1.241 173.378 174.600 0.031 0.000 1.130 158 S CA -0.545 57.665 58.200 0.016 0.000 0.855 158 S CB 1.142 64.356 63.200 0.023 0.000 1.116 158 S HN 0.931 nan 8.310 nan 0.000 0.472 159 I N 2.734 123.321 120.570 0.027 0.000 2.362 159 I HA 0.567 4.737 4.170 0.000 0.000 0.289 159 I C 0.789 176.989 176.117 0.139 0.000 0.994 159 I CA -0.293 61.059 61.300 0.088 0.000 1.158 159 I CB 1.594 39.638 38.000 0.074 0.000 1.315 159 I HN 0.814 nan 8.210 nan 0.000 0.451 160 G N 5.045 113.955 108.800 0.183 0.000 2.597 160 G HA2 0.732 4.692 3.960 0.000 0.000 0.317 160 G HA3 0.732 4.692 3.960 0.000 0.000 0.317 160 G C -1.718 173.340 174.900 0.263 0.000 1.230 160 G CA -0.379 44.826 45.100 0.176 0.000 0.996 160 G HN 0.392 nan 8.290 nan 0.000 0.490 161 F N 0.025 119.959 119.950 -0.026 0.000 2.622 161 F HA 0.577 5.105 4.527 0.000 0.000 0.318 161 F C -1.451 174.256 175.800 -0.154 0.000 1.135 161 F CA -0.826 57.060 58.000 -0.190 0.000 1.015 161 F CB 1.852 40.684 39.000 -0.279 0.000 1.275 161 F HN 0.547 nan 8.300 nan 0.000 0.457 162 V N 7.389 126.695 119.914 -1.014 0.000 2.888 162 V HA 0.578 4.698 4.120 0.000 0.000 0.309 162 V C -0.988 174.534 176.094 -0.953 0.000 1.114 162 V CA -0.736 61.104 62.300 -0.767 0.000 0.940 162 V CB 2.270 33.879 31.823 -0.358 0.000 1.021 162 V HN 0.685 nan 8.190 nan 0.000 0.426 163 I N 7.005 127.217 120.570 -0.596 0.000 2.352 163 I HA 0.368 4.538 4.170 0.000 0.000 0.290 163 I C -0.187 175.793 176.117 -0.228 0.000 1.036 163 I CA -0.009 61.067 61.300 -0.374 0.000 1.336 163 I CB 0.944 38.858 38.000 -0.143 0.000 1.407 163 I HN 0.389 nan 8.210 nan 0.000 0.497 164 L N 5.809 126.917 121.223 -0.191 0.000 2.331 164 L HA 0.453 4.793 4.340 0.000 0.000 0.268 164 L C 1.194 178.015 176.870 -0.082 0.000 1.015 164 L CA -0.873 53.891 54.840 -0.127 0.000 0.807 164 L CB 0.960 42.942 42.059 -0.128 0.000 1.293 164 L HN 0.499 nan 8.230 nan 0.000 0.451 165 N N 0.065 118.728 118.700 -0.062 0.000 2.244 165 N HA -0.062 4.678 4.740 0.000 0.000 0.183 165 N C 0.223 175.711 175.510 -0.037 0.000 1.016 165 N CA 0.963 53.987 53.050 -0.043 0.000 0.866 165 N CB 0.161 38.627 38.487 -0.036 0.000 0.980 165 N HN 0.728 nan 8.380 nan 0.000 0.430 166 S N -1.640 114.035 115.700 -0.043 0.000 2.656 166 S HA 0.206 4.676 4.470 0.000 0.000 0.265 166 S C 0.392 174.970 174.600 -0.036 0.000 1.110 166 S CA -0.755 57.423 58.200 -0.036 0.000 0.821 166 S CB 0.260 63.440 63.200 -0.035 0.000 1.099 166 S HN -0.142 nan 8.310 nan 0.000 0.471 167 I N 1.666 122.218 120.570 -0.031 0.000 2.493 167 I HA -0.025 4.145 4.170 0.000 0.000 0.254 167 I C 1.436 177.583 176.117 0.049 0.000 1.160 167 I CA 1.416 62.717 61.300 0.002 0.000 1.445 167 I CB -0.651 37.325 38.000 -0.040 0.000 1.086 167 I HN 0.695 nan 8.210 nan 0.000 0.433 168 D N 0.525 120.919 120.400 -0.011 0.000 2.351 168 D HA -0.160 4.480 4.640 0.000 0.000 0.216 168 D C 1.550 177.849 176.300 -0.003 0.000 0.968 168 D CA 0.907 54.906 54.000 -0.001 0.000 0.899 168 D CB 0.010 40.791 40.800 -0.032 0.000 0.907 168 D HN 0.579 nan 8.370 nan 0.000 0.514 169 E N -0.256 119.930 120.200 -0.023 0.000 2.489 169 E HA 0.055 4.405 4.350 0.000 0.000 0.204 169 E C 0.390 176.947 176.600 -0.072 0.000 1.006 169 E CA -0.430 55.943 56.400 -0.046 0.000 0.936 169 E CB 0.693 30.359 29.700 -0.055 0.000 1.002 169 E HN 0.051 nan 8.360 nan 0.000 0.488 170 L N 1.312 122.485 121.223 -0.083 0.000 2.455 170 L HA 0.297 4.637 4.340 0.000 0.000 0.272 170 L C 0.261 177.016 176.870 -0.192 0.000 1.174 170 L CA 0.967 55.703 54.840 -0.172 0.000 0.869 170 L CB 0.631 42.536 42.059 -0.257 0.000 1.130 170 L HN 0.073 nan 8.230 nan 0.000 0.474 171 G N 2.407 111.102 108.800 -0.176 0.000 2.356 171 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 171 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 171 G C -0.047 174.815 174.900 -0.063 0.000 1.423 171 G CA -0.144 44.880 45.100 -0.128 0.000 0.806 171 G HN 0.797 nan 8.290 nan 0.000 0.527 172 A N -0.460 122.352 122.820 -0.014 0.000 1.902 172 A HA 0.074 4.394 4.320 0.000 0.000 0.217 172 A C 1.996 179.588 177.584 0.013 0.000 1.181 172 A CA 2.547 54.604 52.037 0.034 0.000 0.623 172 A CB -0.500 18.546 19.000 0.076 0.000 0.818 172 A HN 0.693 nan 8.150 nan 0.000 0.443 173 E N -0.120 120.077 120.200 -0.004 0.000 2.015 173 E HA -0.122 4.228 4.350 0.000 0.000 0.191 173 E C 2.138 178.724 176.600 -0.023 0.000 0.991 173 E CA 1.667 58.062 56.400 -0.010 0.000 0.802 173 E CB -0.738 28.954 29.700 -0.014 0.000 0.759 173 E HN 0.593 nan 8.360 nan 0.000 0.447 174 V N -0.222 119.668 119.914 -0.039 0.000 2.469 174 V HA -0.241 3.879 4.120 0.000 0.000 0.251 174 V C 2.069 178.128 176.094 -0.058 0.000 1.064 174 V CA 1.472 63.739 62.300 -0.056 0.000 1.066 174 V CB -0.708 31.070 31.823 -0.075 0.000 0.667 174 V HN 0.202 nan 8.190 nan 0.000 0.461 175 I N 1.310 121.851 120.570 -0.047 0.000 2.099 175 I HA -0.235 3.935 4.170 0.000 0.000 0.239 175 I C 3.058 179.172 176.117 -0.005 0.000 1.066 175 I CA 2.045 63.329 61.300 -0.026 0.000 1.324 175 I CB -0.875 37.129 38.000 0.007 0.000 1.037 175 I HN 0.404 nan 8.210 nan 0.000 0.401 176 A N 0.826 123.649 122.820 0.006 0.000 1.948 176 A HA -0.302 4.018 4.320 0.000 0.000 0.220 176 A C 2.405 179.988 177.584 -0.001 0.000 1.177 176 A CA 2.722 54.764 52.037 0.009 0.000 0.636 176 A CB -0.955 18.050 19.000 0.007 0.000 0.815 176 A HN 0.461 nan 8.150 nan 0.000 0.449 177 K N -0.703 119.688 120.400 -0.014 0.000 2.444 177 K HA 0.661 4.981 4.320 0.000 0.000 0.193 177 K C 0.761 177.345 176.600 -0.025 0.000 1.024 177 K CA 0.783 57.060 56.287 -0.018 0.000 1.077 177 K CB -1.310 nan 32.500 nan 0.000 0.833 177 K HN 1.069 nan 8.250 nan 0.000 0.517 178 A N 2.803 125.604 122.820 -0.031 0.000 2.548 178 A HA 0.441 4.762 4.320 0.000 0.000 0.247 178 A C -2.332 175.247 177.584 -0.009 0.000 1.067 178 A CA -0.895 51.114 52.037 -0.046 0.000 0.757 178 A CB -0.248 18.714 19.000 -0.063 0.000 0.996 178 A HN 0.341 nan 8.150 nan 0.000 0.504 179 P HA 0.271 nan 4.420 nan 0.000 0.274 179 P C -2.538 174.793 177.300 0.050 0.000 1.231 179 P CA -1.208 61.904 63.100 0.020 0.000 0.790 179 P CB 0.123 31.835 31.700 0.021 0.000 0.951 180 P HA 0.177 nan 4.420 nan 0.000 0.274 180 P C -0.801 176.536 177.300 0.063 0.000 1.231 180 P CA 0.143 63.277 63.100 0.057 0.000 0.790 180 P CB 0.764 32.484 31.700 0.033 0.000 0.951 181 L N 1.250 122.513 121.223 0.067 0.000 2.334 181 L HA 0.357 4.697 4.340 0.000 0.000 0.272 181 L C 0.825 177.690 176.870 -0.008 0.000 1.020 181 L CA -0.758 54.105 54.840 0.037 0.000 0.812 181 L CB 0.828 42.915 42.059 0.046 0.000 1.264 181 L HN 0.236 nan 8.230 nan 0.000 0.439 182 D N 1.727 122.113 120.400 -0.025 0.000 2.545 182 D HA 0.231 4.871 4.640 0.000 0.000 0.227 182 D C 0.386 176.642 176.300 -0.072 0.000 1.150 182 D CA 0.586 54.565 54.000 -0.035 0.000 1.046 182 D CB 0.129 40.916 40.800 -0.021 0.000 1.098 182 D HN 0.381 nan 8.370 nan 0.000 0.502 183 I N 0.593 121.110 120.570 -0.089 0.000 3.814 183 I HA 0.094 4.264 4.170 0.000 0.000 0.264 183 I C 0.726 176.821 176.117 -0.035 0.000 1.145 183 I CA -0.155 61.065 61.300 -0.132 0.000 1.375 183 I CB 0.062 37.883 38.000 -0.298 0.000 1.638 183 I HN 0.035 nan 8.210 nan 0.000 0.432 188 A N -0.295 122.629 122.820 0.174 0.000 2.389 188 A HA 1.009 5.329 4.320 0.000 0.000 0.293 188 A C -0.811 176.880 177.584 0.180 0.000 1.186 188 A CA -0.201 51.935 52.037 0.166 0.000 0.828 188 A CB 0.700 19.638 19.000 -0.102 0.000 1.369 188 A HN 1.355 nan 8.150 nan 0.000 0.446 189 W N -2.144 118.948 121.300 -0.347 0.000 3.483 189 W HA 0.826 5.486 4.660 0.000 0.000 0.378 189 W C 0.031 176.205 176.519 -0.576 0.000 1.097 189 W CA -0.544 56.581 57.345 -0.367 0.000 1.075 189 W CB 0.327 29.678 29.460 -0.181 0.000 1.534 189 W HN 1.609 nan 8.180 nan 0.000 0.610 190 G N -0.871 107.724 108.800 -0.341 0.000 2.344 190 G HA2 0.558 4.518 3.960 0.000 0.000 0.282 190 G HA3 0.558 4.518 3.960 0.000 0.000 0.282 190 G C -0.883 173.627 174.900 -0.650 0.000 1.281 190 G CA 0.135 44.794 45.100 -0.734 0.000 0.877 190 G HN 1.872 nan 8.290 nan 0.000 0.494 191 G N -1.922 106.360 108.800 -0.863 0.000 2.442 191 G HA2 0.610 4.570 3.960 0.000 0.000 0.296 191 G HA3 0.610 4.570 3.960 0.000 0.000 0.296 191 G C -1.405 173.352 174.900 -0.237 0.000 1.564 191 G CA 0.118 44.955 45.100 -0.439 0.000 0.828 191 G HN 1.347 nan 8.290 nan 0.000 0.571 192 V N 0.986 120.836 119.914 -0.106 0.000 2.583 192 V HA 0.264 4.384 4.120 0.000 0.000 0.287 192 V C 0.759 176.774 176.094 -0.132 0.000 1.051 192 V CA 0.015 62.221 62.300 -0.156 0.000 1.010 192 V CB 1.433 33.004 31.823 -0.420 0.000 0.988 192 V HN 0.827 nan 8.190 nan 0.000 0.478 193 N N 2.059 120.689 118.700 -0.116 0.000 2.516 193 N HA 0.142 4.882 4.740 0.000 0.000 0.197 193 N C 0.118 175.594 175.510 -0.057 0.000 1.064 193 N CA -0.068 52.918 53.050 -0.107 0.000 0.866 193 N CB 0.486 38.894 38.487 -0.132 0.000 1.255 193 N HN 0.670 nan 8.380 nan 0.000 0.447 194 Q N 0.353 120.129 119.800 -0.040 0.000 2.268 194 Q HA 0.693 5.033 4.340 0.000 0.000 0.266 194 Q C -1.911 174.018 176.000 -0.119 0.000 1.006 194 Q CA -0.538 55.230 55.803 -0.058 0.000 0.824 194 Q CB 1.813 30.573 28.738 0.037 0.000 1.306 194 Q HN 0.204 nan 8.270 nan 0.000 0.424 195 A N 3.394 126.084 122.820 -0.217 0.000 2.312 195 A HA 0.804 5.124 4.320 0.000 0.000 0.326 195 A C -1.546 175.841 177.584 -0.329 0.000 1.172 195 A CA -0.272 51.666 52.037 -0.165 0.000 0.821 195 A CB 0.571 19.589 19.000 0.029 0.000 1.166 195 A HN 0.661 nan 8.150 nan 0.000 0.493 196 Y N 0.650 120.927 120.300 -0.039 0.000 2.462 196 Y HA 0.511 5.061 4.550 0.000 0.000 0.346 196 Y C -0.219 175.642 175.900 -0.065 0.000 0.976 196 Y CA -0.854 57.235 58.100 -0.018 0.000 1.044 196 Y CB 1.979 40.443 38.460 0.007 0.000 1.230 196 Y HN 0.641 nan 8.280 nan 0.000 0.455 197 L N 4.364 125.665 121.223 0.130 0.000 2.290 197 L HA 0.520 4.860 4.340 0.000 0.000 0.284 197 L C -1.227 175.689 176.870 0.077 0.000 1.078 197 L CA -0.102 54.782 54.840 0.074 0.000 0.815 197 L CB 0.150 42.251 42.059 0.070 0.000 1.162 197 L HN 0.545 nan 8.230 nan 0.000 0.435 198 L N 4.086 125.326 121.223 0.028 0.000 2.334 198 L HA 0.392 4.732 4.340 0.000 0.000 0.275 198 L C 1.509 178.414 176.870 0.058 0.000 1.036 198 L CA -0.304 54.567 54.840 0.052 0.000 0.807 198 L CB 1.743 43.810 42.059 0.013 0.000 1.231 198 L HN 0.860 nan 8.230 nan 0.000 0.438 199 S N -0.654 115.089 115.700 0.071 0.000 2.462 199 S HA -0.187 4.283 4.470 0.000 0.000 0.243 199 S C 1.598 176.228 174.600 0.050 0.000 1.003 199 S CA 1.288 59.520 58.200 0.054 0.000 0.970 199 S CB -0.457 62.772 63.200 0.048 0.000 0.762 199 S HN 0.807 nan 8.310 nan 0.000 0.510 200 S N 0.302 116.038 115.700 0.060 0.000 2.522 200 S HA 0.404 4.874 4.470 0.000 0.000 0.227 200 S C 1.791 176.416 174.600 0.042 0.000 0.986 200 S CA 0.534 58.768 58.200 0.057 0.000 0.929 200 S CB -0.725 62.526 63.200 0.085 0.000 0.769 200 S HN 1.444 nan 8.310 nan 0.000 0.529 201 G N 1.132 109.953 108.800 0.034 0.000 2.217 201 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 201 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 201 G C 0.124 175.031 174.900 0.013 0.000 0.990 201 G CA 0.175 45.291 45.100 0.027 0.000 0.627 201 G HN 0.550 nan 8.290 nan 0.000 0.522 202 K N -0.123 120.277 120.400 0.001 0.000 2.120 202 K HA 0.570 4.890 4.320 0.000 0.000 0.245 202 K C -0.076 176.476 176.600 -0.079 0.000 1.024 202 K CA -0.206 56.057 56.287 -0.040 0.000 0.906 202 K CB 1.589 34.062 32.500 -0.046 0.000 1.051 202 K HN 0.071 nan 8.250 nan 0.000 0.491 203 V N 1.016 120.851 119.914 -0.131 0.000 2.378 203 V HA 0.247 4.367 4.120 0.000 0.000 0.288 203 V C 0.192 176.072 176.094 -0.357 0.000 1.016 203 V CA -0.937 61.273 62.300 -0.150 0.000 0.840 203 V CB 1.445 33.253 31.823 -0.025 0.000 0.994 203 V HN 0.898 nan 8.190 nan 0.000 0.431 204 G N 3.582 112.024 108.800 -0.597 0.000 2.365 204 G HA2 0.403 4.363 3.960 0.000 0.000 0.293 204 G HA3 0.403 4.363 3.960 0.000 0.000 0.293 204 G C -0.184 174.326 174.900 -0.650 0.000 1.128 204 G CA -0.105 44.202 45.100 -1.323 0.000 0.971 204 G HN 0.772 nan 8.290 nan 0.000 0.422 205 C N 3.711 122.619 119.300 -0.653 0.000 2.355 205 C HA 0.561 5.021 4.460 0.000 0.000 0.332 205 C C 0.041 174.872 174.990 -0.265 0.000 1.255 205 C CA -1.065 57.619 59.018 -0.557 0.000 1.792 205 C CB 0.764 27.792 27.740 -1.188 0.000 2.300 205 C HN 0.505 nan 8.230 nan 0.000 0.515 206 I N 2.971 123.533 120.570 -0.014 0.000 2.354 206 I HA 0.666 4.836 4.170 0.000 0.000 0.292 206 I C 0.664 176.784 176.117 0.005 0.000 0.989 206 I CA 0.646 61.976 61.300 0.050 0.000 1.188 206 I CB 0.673 38.789 38.000 0.192 0.000 1.342 206 I HN 0.997 nan 8.210 nan 0.000 0.457 207 G N 6.039 114.877 108.800 0.064 0.000 2.871 207 G HA2 0.456 4.416 3.960 0.000 0.000 0.282 207 G HA3 0.456 4.416 3.960 0.000 0.000 0.282 207 G C -1.193 173.793 174.900 0.143 0.000 1.212 207 G CA -0.344 44.796 45.100 0.067 0.000 0.812 207 G HN 0.662 nan 8.290 nan 0.000 0.547 208 H N -1.427 117.633 119.070 -0.016 0.000 2.637 208 H HA 0.652 5.208 4.556 0.000 0.000 0.363 208 H C -2.198 173.052 175.328 -0.131 0.000 1.131 208 H CA -0.890 55.135 56.048 -0.038 0.000 1.183 208 H CB 2.193 31.908 29.762 -0.079 0.000 1.637 208 H HN 0.431 nan 8.280 nan 0.000 0.531 209 Y N 1.664 121.814 120.300 -0.250 0.000 2.364 209 Y HA 0.441 4.992 4.550 0.000 0.000 0.340 209 Y C -0.912 174.687 175.900 -0.502 0.000 0.975 209 Y CA -0.305 57.478 58.100 -0.528 0.000 1.089 209 Y CB 2.010 40.000 38.460 -0.784 0.000 1.192 209 Y HN 0.748 nan 8.280 nan 0.000 0.454 210 S N 5.342 120.495 115.700 -0.912 0.000 2.548 210 S HA 0.719 5.189 4.470 0.000 0.000 0.286 210 S C -1.883 172.041 174.600 -1.126 0.000 1.098 210 S CA -0.749 56.647 58.200 -1.340 0.000 0.930 210 S CB 1.646 63.306 63.200 -2.566 0.000 1.070 210 S HN 0.594 nan 8.310 nan 0.000 0.480 211 Y N -2.407 117.320 120.300 -0.954 0.000 2.624 211 Y HA 0.829 5.379 4.550 0.000 0.000 0.334 211 Y C -0.446 175.391 175.900 -0.104 0.000 1.155 211 Y CA -1.104 56.694 58.100 -0.503 0.000 1.046 211 Y CB -0.043 38.314 38.460 -0.172 0.000 1.316 211 Y HN 0.647 nan 8.280 nan 0.000 0.457 222 S N 2.145 117.902 115.700 0.096 0.000 2.404 222 S HA 0.462 4.933 4.470 0.000 0.000 0.309 222 S C -0.660 174.021 174.600 0.135 0.000 1.076 222 S CA -0.402 57.909 58.200 0.185 0.000 1.095 222 S CB 0.553 63.977 63.200 0.374 0.000 0.972 222 S HN 0.420 nan 8.310 nan 0.000 0.484 223 V N 6.044 125.873 119.914 -0.141 0.000 2.455 223 V HA 0.272 4.392 4.120 0.000 0.000 0.273 223 V C -0.941 175.051 176.094 -0.170 0.000 1.045 223 V CA -0.198 61.929 62.300 -0.288 0.000 0.976 223 V CB -0.030 31.252 31.823 -0.903 0.000 0.993 223 V HN 0.694 nan 8.190 nan 0.000 0.475 224 Y N 4.038 124.250 120.300 -0.147 0.000 2.326 224 Y HA 0.608 5.158 4.550 0.000 0.000 0.331 224 Y C 0.119 176.036 175.900 0.028 0.000 0.962 224 Y CA -0.921 57.156 58.100 -0.039 0.000 1.167 224 Y CB 2.093 40.584 38.460 0.052 0.000 1.148 224 Y HN 0.529 nan 8.280 nan 0.000 0.463 225 V N 0.628 120.636 119.914 0.156 0.000 3.019 225 V HA 0.642 4.762 4.120 0.000 0.000 0.317 225 V C -0.512 175.679 176.094 0.163 0.000 1.094 225 V CA -1.237 61.147 62.300 0.140 0.000 1.000 225 V CB 2.045 33.917 31.823 0.081 0.000 1.060 225 V HN 0.759 nan 8.190 nan 0.000 0.443 226 N N 1.788 120.556 118.700 0.115 0.000 2.488 226 N HA 0.467 5.207 4.740 0.000 0.000 0.274 226 N C -1.566 174.022 175.510 0.130 0.000 1.111 226 N CA -0.176 52.951 53.050 0.128 0.000 0.974 226 N CB 0.798 39.356 38.487 0.118 0.000 1.089 226 N HN 0.792 nan 8.380 nan 0.000 0.465 227 Y N 1.243 121.550 120.300 0.012 0.000 2.477 227 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 227 Y C -1.079 174.845 175.900 0.039 0.000 0.981 227 Y CA -0.896 57.220 58.100 0.026 0.000 1.033 227 Y CB 1.500 40.029 38.460 0.115 0.000 1.245 227 Y HN 0.566 nan 8.280 nan 0.000 0.455 228 A N 5.113 127.740 122.820 -0.322 0.000 2.454 228 A HA 0.891 5.211 4.320 0.000 0.000 0.302 228 A C -1.814 175.664 177.584 -0.176 0.000 1.079 228 A CA -0.490 51.425 52.037 -0.204 0.000 0.731 228 A CB 0.997 19.875 19.000 -0.203 0.000 1.299 228 A HN 0.808 nan 8.150 nan 0.000 0.413 229 F N -0.980 118.926 119.950 -0.073 0.000 2.741 229 F HA 0.772 5.299 4.527 0.000 0.000 0.313 229 F C -1.387 174.355 175.800 -0.096 0.000 1.153 229 F CA -1.259 56.685 58.000 -0.093 0.000 0.931 229 F CB 1.059 40.025 39.000 -0.057 0.000 1.335 229 F HN 0.376 nan 8.300 nan 0.000 0.460 230 V N 2.249 122.168 119.914 0.009 0.000 2.555 230 V HA 0.630 4.750 4.120 0.000 0.000 0.302 230 V C -1.093 174.998 176.094 -0.006 0.000 1.038 230 V CA -0.673 61.495 62.300 -0.219 0.000 0.887 230 V CB 1.717 33.194 31.823 -0.577 0.000 0.991 230 V HN 0.843 nan 8.190 nan 0.000 0.434 231 L N 3.589 124.793 121.223 -0.031 0.000 2.322 231 L HA 0.632 4.972 4.340 0.000 0.000 0.281 231 L C -0.378 176.436 176.870 -0.094 0.000 1.014 231 L CA 0.135 54.971 54.840 -0.006 0.000 0.815 231 L CB 1.651 43.717 42.059 0.011 0.000 1.247 231 L HN 0.683 nan 8.230 nan 0.000 0.421 232 D N 6.546 126.902 120.400 -0.074 0.000 2.347 232 D HA 0.289 4.929 4.640 0.000 0.000 0.235 232 D C -1.960 174.284 176.300 -0.093 0.000 1.149 232 D CA -1.755 52.208 54.000 -0.061 0.000 0.850 232 D CB 2.119 42.910 40.800 -0.016 0.000 1.061 232 D HN 0.424 nan 8.370 nan 0.000 0.487 233 P HA -0.068 nan 4.420 nan 0.000 0.230 233 P C 0.840 178.175 177.300 0.059 0.000 1.158 233 P CA 0.998 64.046 63.100 -0.086 0.000 0.769 233 P CB 0.423 32.131 31.700 0.013 0.000 0.807 234 Q N 0.447 120.265 119.800 0.030 0.000 2.263 234 Q HA 0.036 4.376 4.340 0.000 0.000 0.196 234 Q C 2.277 178.297 176.000 0.034 0.000 0.965 234 Q CA 1.529 57.358 55.803 0.044 0.000 0.851 234 Q CB -1.322 27.436 28.738 0.033 0.000 0.948 234 Q HN 0.386 nan 8.270 nan 0.000 0.516 235 S N -0.370 115.343 115.700 0.020 0.000 2.481 235 S HA -0.024 4.446 4.470 0.000 0.000 0.231 235 S C 1.049 175.659 174.600 0.016 0.000 0.996 235 S CA 0.650 58.861 58.200 0.019 0.000 0.942 235 S CB -0.113 63.097 63.200 0.017 0.000 0.768 235 S HN 0.678 nan 8.310 nan 0.000 0.520 236 R N -0.055 120.448 120.500 0.005 0.000 4.000 236 R HA -0.154 4.186 4.340 0.000 0.000 0.362 236 R C 0.319 176.614 176.300 -0.009 0.000 1.183 236 R CA 0.501 56.598 56.100 -0.006 0.000 1.011 236 R CB -2.776 27.544 30.300 0.033 0.000 1.501 236 R HN 0.629 nan 8.270 nan 0.000 0.553 237 A N 1.410 124.228 122.820 -0.004 0.000 2.462 237 A HA 0.429 4.749 4.320 0.000 0.000 0.243 237 A C 0.513 178.097 177.584 -0.000 0.000 1.076 237 A CA 0.084 52.122 52.037 0.002 0.000 0.773 237 A CB 0.303 19.311 19.000 0.014 0.000 1.010 237 A HN 0.202 nan 8.150 nan 0.000 0.493 238 I N 2.778 123.349 120.570 0.001 0.000 2.362 238 I HA 0.469 4.639 4.170 0.000 0.000 0.289 238 I C 0.568 176.699 176.117 0.023 0.000 0.994 238 I CA 0.166 61.471 61.300 0.008 0.000 1.158 238 I CB 0.815 38.784 38.000 -0.052 0.000 1.315 238 I HN 0.826 nan 8.210 nan 0.000 0.451 239 T N 0.173 114.746 114.554 0.032 0.000 2.883 239 T HA 0.656 5.006 4.350 0.000 0.000 0.296 239 T C 0.631 175.347 174.700 0.027 0.000 1.117 239 T CA -0.257 61.867 62.100 0.040 0.000 1.006 239 T CB 1.917 70.836 68.868 0.085 0.000 1.191 239 T HN 1.022 nan 8.240 nan 0.000 0.508 240 G N 0.299 109.149 108.800 0.083 0.000 2.203 240 G HA2 0.084 4.044 3.960 0.000 0.000 0.263 240 G HA3 0.084 4.044 3.960 0.000 0.000 0.263 240 G C 0.465 175.371 174.900 0.011 0.000 1.012 240 G CA 0.191 45.350 45.100 0.098 0.000 0.749 240 G HN 1.609 nan 8.290 nan 0.000 0.512 241 A N -0.150 122.668 122.820 -0.004 0.000 2.531 241 A HA 0.608 4.928 4.320 0.000 0.000 0.236 241 A C 0.692 178.129 177.584 -0.245 0.000 1.062 241 A CA 1.288 53.251 52.037 -0.124 0.000 0.760 241 A CB 0.265 19.243 19.000 -0.037 0.000 0.995 241 A HN 1.625 nan 8.150 nan 0.000 0.501 242 K N 1.320 121.397 120.400 -0.538 0.000 2.639 242 K HA 0.490 4.810 4.320 0.000 0.000 0.279 242 K C -1.597 174.727 176.600 -0.460 0.000 0.976 242 K CA -0.835 55.237 56.287 -0.358 0.000 0.861 242 K CB 0.723 33.114 32.500 -0.182 0.000 1.436 242 K HN 0.392 nan 8.250 nan 0.000 0.400 243 I N 2.829 123.246 120.570 -0.255 0.000 2.441 243 I HA 0.180 4.350 4.170 0.000 0.000 0.287 243 I C 1.237 177.087 176.117 -0.444 0.000 1.049 243 I CA -0.476 60.614 61.300 -0.350 0.000 1.381 243 I CB 0.769 38.455 38.000 -0.523 0.000 1.409 243 I HN 0.700 nan 8.210 nan 0.000 0.523 244 I N 1.627 121.959 120.570 -0.397 0.000 4.288 244 I HA 0.559 4.730 4.170 0.000 0.000 0.331 244 I C 0.605 176.679 176.117 -0.072 0.000 1.322 244 I CA -0.109 61.095 61.300 -0.160 0.000 1.149 244 I CB 0.749 38.687 38.000 -0.103 0.000 1.112 244 I HN 0.556 nan 8.210 nan 0.000 0.403 245 G N 1.195 109.837 108.800 -0.264 0.000 2.703 245 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 245 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 245 G C -0.987 173.916 174.900 0.005 0.000 1.451 245 G CA 0.105 45.224 45.100 0.031 0.000 0.869 245 G HN 0.247 nan 8.290 nan 0.000 0.516 246 T N -1.638 113.072 114.554 0.261 0.000 2.778 246 T HA 0.528 4.878 4.350 0.000 0.000 0.293 246 T C 0.834 175.760 174.700 0.377 0.000 1.144 246 T CA -0.637 61.622 62.100 0.265 0.000 1.010 246 T CB 2.021 71.041 68.868 0.253 0.000 1.325 246 T HN 0.333 nan 8.240 nan 0.000 0.515 247 K N 1.034 121.593 120.400 0.264 0.000 2.074 247 K HA -0.102 4.218 4.320 0.000 0.000 0.209 247 K C 2.375 179.124 176.600 0.249 0.000 1.048 247 K CA 2.307 58.729 56.287 0.224 0.000 0.926 247 K CB -1.129 31.442 32.500 0.118 0.000 0.713 247 K HN 0.785 nan 8.250 nan 0.000 0.444 248 S N -1.033 114.783 115.700 0.193 0.000 2.555 248 S HA -0.079 4.391 4.470 0.000 0.000 0.230 248 S C 2.242 176.904 174.600 0.102 0.000 0.978 248 S CA 0.811 59.089 58.200 0.129 0.000 0.934 248 S CB -0.712 62.546 63.200 0.097 0.000 0.766 248 S HN 0.266 nan 8.310 nan 0.000 0.533 249 C N 0.323 119.703 119.300 0.132 0.000 2.468 249 C HA 0.300 4.760 4.460 0.000 0.000 0.277 249 C C 0.543 175.384 174.990 -0.248 0.000 1.400 249 C CA -0.448 58.526 59.018 -0.073 0.000 1.770 249 C CB -1.209 26.436 27.740 -0.157 0.000 1.905 249 C HN 0.598 nan 8.230 nan 0.000 0.519 250 Y N 0.539 120.861 120.300 0.037 0.000 2.419 250 Y HA 0.439 4.989 4.550 0.000 0.000 0.328 250 Y C -2.011 173.886 175.900 -0.005 0.000 1.162 250 Y CA -3.005 55.105 58.100 0.017 0.000 1.174 250 Y CB -0.407 38.067 38.460 0.024 0.000 1.228 250 Y HN -0.087 nan 8.280 nan 0.000 0.473 251 P HA 0.002 nan 4.420 nan 0.000 0.269 251 P C -2.500 174.813 177.300 0.022 0.000 1.217 251 P CA -0.826 62.304 63.100 0.051 0.000 0.783 251 P CB -0.251 31.469 31.700 0.033 0.000 0.898 252 P HA 0.033 nan 4.420 nan 0.000 0.268 252 P C -0.706 176.536 177.300 -0.098 0.000 1.204 252 P CA 0.273 63.355 63.100 -0.030 0.000 0.768 252 P CB 0.101 31.791 31.700 -0.016 0.000 0.842 253 C N 0.483 119.700 119.300 -0.139 0.000 3.284 253 C HA 0.402 4.862 4.460 0.000 0.000 0.338 253 C C -0.520 174.391 174.990 -0.132 0.000 1.237 253 C CA -1.039 57.826 59.018 -0.256 0.000 1.276 253 C CB 1.425 28.715 27.740 -0.751 0.000 1.601 253 C HN 0.449 nan 8.230 nan 0.000 0.494 254 E N 2.770 122.943 120.200 -0.046 0.000 2.324 254 E HA 0.365 4.715 4.350 0.000 0.000 0.271 254 E C -2.038 174.575 176.600 0.022 0.000 1.028 254 E CA -1.125 55.281 56.400 0.011 0.000 0.890 254 E CB 0.654 30.378 29.700 0.041 0.000 1.004 254 E HN 0.576 nan 8.360 nan 0.000 0.431 255 P HA 0.029 nan 4.420 nan 0.000 0.275 255 P C 0.714 177.981 177.300 -0.055 0.000 1.270 255 P CA -0.324 62.754 63.100 -0.037 0.000 0.791 255 P CB 1.141 32.823 31.700 -0.031 0.000 1.089 256 K N -0.459 119.861 120.400 -0.132 0.000 2.026 256 K HA -0.054 4.266 4.320 0.000 0.000 0.208 256 K C 0.571 177.182 176.600 0.019 0.000 1.048 256 K CA 1.488 57.677 56.287 -0.163 0.000 0.929 256 K CB -0.213 32.062 32.500 -0.375 0.000 0.713 256 K HN 0.424 nan 8.250 nan 0.000 0.439 257 V N -3.844 116.124 119.914 0.089 0.000 3.007 257 V HA 0.323 4.443 4.120 0.000 0.000 0.311 257 V C -2.347 173.784 176.094 0.063 0.000 1.120 257 V CA -1.884 60.488 62.300 0.119 0.000 0.980 257 V CB 1.723 33.671 31.823 0.208 0.000 1.033 257 V HN -0.082 nan 8.190 nan 0.000 0.429 258 P HA -0.199 nan 4.420 nan 0.000 0.217 258 P C 1.756 179.074 177.300 0.029 0.000 1.148 258 P CA 1.483 64.600 63.100 0.030 0.000 0.834 258 P CB 0.285 32.000 31.700 0.025 0.000 0.783 259 L N -1.380 119.864 121.223 0.035 0.000 2.261 259 L HA -0.055 4.285 4.340 0.000 0.000 0.216 259 L C 1.639 178.532 176.870 0.039 0.000 1.114 259 L CA 1.249 56.110 54.840 0.035 0.000 0.777 259 L CB -0.350 41.726 42.059 0.028 0.000 0.910 259 L HN -0.102 nan 8.230 nan 0.000 0.440 260 L N -0.506 120.736 121.223 0.031 0.000 3.062 260 L HA 0.268 4.608 4.340 0.000 0.000 0.255 260 L C 1.779 178.647 176.870 -0.004 0.000 1.274 260 L CA 0.015 54.858 54.840 0.004 0.000 1.047 260 L CB 0.133 42.178 42.059 -0.025 0.000 1.402 260 L HN 0.133 nan 8.230 nan 0.000 0.550 261 A N -0.932 121.896 122.820 0.012 0.000 2.168 261 A HA -0.106 4.214 4.320 0.000 0.000 0.215 261 A C 1.241 178.839 177.584 0.023 0.000 1.152 261 A CA 1.081 53.126 52.037 0.013 0.000 0.716 261 A CB -0.105 18.906 19.000 0.018 0.000 0.794 261 A HN 0.324 nan 8.150 nan 0.000 0.465 262 D N -1.217 119.199 120.400 0.027 0.000 2.804 262 D HA 0.188 4.828 4.640 0.000 0.000 0.308 262 D C -1.109 175.226 176.300 0.059 0.000 1.371 262 D CA -0.286 53.739 54.000 0.042 0.000 0.823 262 D CB 0.046 40.862 40.800 0.027 0.000 1.126 262 D HN 0.175 nan 8.370 nan 0.000 0.467 263 C N 1.481 120.810 119.300 0.048 0.000 2.298 263 C HA 0.802 5.262 4.460 0.000 0.000 0.323 263 C C -0.377 174.643 174.990 0.050 0.000 1.284 263 C CA -0.358 58.697 59.018 0.061 0.000 1.577 263 C CB -0.397 27.292 27.740 -0.084 0.000 2.249 263 C HN 0.185 nan 8.230 nan 0.000 0.497 264 V N 3.910 123.904 119.914 0.132 0.000 2.709 264 V HA 0.705 4.826 4.120 0.000 0.000 0.308 264 V C -0.991 175.240 176.094 0.227 0.000 1.062 264 V CA -0.710 61.647 62.300 0.094 0.000 0.901 264 V CB 1.665 33.507 31.823 0.032 0.000 1.003 264 V HN 0.807 nan 8.190 nan 0.000 0.425 265 F N 3.993 123.952 119.950 0.014 0.000 2.434 265 F HA 0.846 5.373 4.527 0.000 0.000 0.355 265 F C 0.624 176.467 175.800 0.072 0.000 1.115 265 F CA -0.515 57.509 58.000 0.039 0.000 1.010 265 F CB 0.963 39.924 39.000 -0.064 0.000 1.234 265 F HN 1.044 nan 8.300 nan 0.000 0.439 266 A N 4.069 126.819 122.820 -0.118 0.000 2.565 266 A HA 0.301 4.621 4.320 0.000 0.000 0.237 266 A C 0.653 178.243 177.584 0.010 0.000 1.053 266 A CA 0.772 52.804 52.037 -0.007 0.000 0.755 266 A CB 0.106 19.111 19.000 0.009 0.000 0.980 266 A HN 0.922 nan 8.150 nan 0.000 0.506 267 S N 0.981 116.774 115.700 0.155 0.000 2.527 267 S HA 0.534 5.004 4.470 0.000 0.000 0.225 267 S C 0.933 175.658 174.600 0.209 0.000 1.046 267 S CA 0.584 58.902 58.200 0.197 0.000 0.929 267 S CB 0.168 63.520 63.200 0.254 0.000 0.851 267 S HN 1.808 nan 8.310 nan 0.000 0.565 268 G N 0.880 109.844 108.800 0.273 0.000 2.313 268 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 268 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 268 G C -1.748 173.378 174.900 0.376 0.000 1.356 268 G CA -0.706 44.594 45.100 0.334 0.000 0.833 268 G HN 0.426 nan 8.290 nan 0.000 0.552 269 I N -1.753 119.051 120.570 0.388 0.000 2.750 269 I HA 0.912 5.082 4.170 0.000 0.000 0.308 269 I C -0.325 175.971 176.117 0.298 0.000 1.016 269 I CA -1.212 60.240 61.300 0.254 0.000 1.098 269 I CB 1.869 39.861 38.000 -0.014 0.000 1.279 269 I HN 0.406 nan 8.210 nan 0.000 0.454 273 S N -0.572 115.126 115.700 -0.002 0.000 2.461 273 S HA -0.131 4.339 4.470 0.000 0.000 0.228 273 S C 1.076 175.655 174.600 -0.035 0.000 1.005 273 S CA 1.337 59.528 58.200 -0.014 0.000 0.942 273 S CB -0.242 62.956 63.200 -0.002 0.000 0.776 273 S HN 0.781 nan 8.310 nan 0.000 0.514 274 D N 0.921 121.294 120.400 -0.045 0.000 2.363 274 D HA 0.246 4.886 4.640 0.000 0.000 0.226 274 D C 1.405 177.653 176.300 -0.086 0.000 1.020 274 D CA 0.656 54.617 54.000 -0.065 0.000 0.892 274 D CB -0.711 40.044 40.800 -0.075 0.000 0.900 274 D HN 0.515 nan 8.370 nan 0.000 0.531 275 G N -1.365 107.385 108.800 -0.085 0.000 2.217 275 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 275 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 275 G C 0.700 175.539 174.900 -0.102 0.000 0.990 275 G CA 0.463 45.499 45.100 -0.107 0.000 0.627 275 G HN 0.836 nan 8.290 nan 0.000 0.522 276 K N 0.028 120.361 120.400 -0.112 0.000 2.155 276 K HA 0.936 5.256 4.320 0.000 0.000 0.237 276 K C 0.702 177.281 176.600 -0.036 0.000 1.040 276 K CA 0.314 56.533 56.287 -0.114 0.000 0.912 276 K CB 0.661 33.021 32.500 -0.233 0.000 1.137 276 K HN 1.849 nan 8.250 nan 0.000 0.498 277 V N -1.631 118.272 119.914 -0.018 0.000 2.823 277 V HA 0.598 4.719 4.120 0.000 0.000 0.312 277 V C -1.233 174.873 176.094 0.020 0.000 1.072 277 V CA -1.174 61.138 62.300 0.019 0.000 0.937 277 V CB 2.188 34.018 31.823 0.012 0.000 1.013 277 V HN 0.732 nan 8.190 nan 0.000 0.430 278 D N 3.410 123.854 120.400 0.073 0.000 2.280 278 D HA 0.428 5.069 4.640 0.000 0.000 0.243 278 D C -0.563 175.802 176.300 0.108 0.000 1.129 278 D CA 0.053 54.081 54.000 0.047 0.000 0.848 278 D CB 1.987 42.828 40.800 0.069 0.000 1.107 278 D HN 0.594 nan 8.370 nan 0.000 0.471 279 L N 4.292 125.534 121.223 0.031 0.000 2.265 279 L HA 0.248 4.588 4.340 0.000 0.000 0.288 279 L C -1.346 175.567 176.870 0.072 0.000 1.058 279 L CA -0.358 54.553 54.840 0.118 0.000 0.809 279 L CB 0.094 42.215 42.059 0.103 0.000 1.179 279 L HN 0.185 nan 8.230 nan 0.000 0.429 280 Y N 3.534 123.954 120.300 0.201 0.000 2.320 280 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 280 Y C 0.571 176.581 175.900 0.185 0.000 1.055 280 Y CA -0.084 58.137 58.100 0.202 0.000 1.143 280 Y CB 1.872 40.431 38.460 0.166 0.000 1.193 280 Y HN 0.654 nan 8.280 nan 0.000 0.477 281 S N 1.155 117.009 115.700 0.258 0.000 2.541 281 S HA 0.678 5.148 4.470 0.000 0.000 0.271 281 S C -0.397 174.244 174.600 0.067 0.000 1.133 281 S CA -0.661 57.616 58.200 0.128 0.000 0.876 281 S CB 1.026 64.219 63.200 -0.012 0.000 1.105 281 S HN 0.970 nan 8.310 nan 0.000 0.470 282 G N 1.326 110.217 108.800 0.152 0.000 2.442 282 G HA2 0.505 4.465 3.960 0.000 0.000 0.249 282 G HA3 0.505 4.465 3.960 0.000 0.000 0.249 282 G C -0.921 173.976 174.900 -0.004 0.000 1.263 282 G CA -0.172 45.017 45.100 0.148 0.000 0.846 282 G HN 0.737 nan 8.290 nan 0.000 0.555 283 V N 1.895 121.786 119.914 -0.039 0.000 2.443 283 V HA 0.593 4.713 4.120 0.000 0.000 0.293 283 V C 1.065 177.110 176.094 -0.083 0.000 1.021 283 V CA 0.398 62.625 62.300 -0.122 0.000 0.848 283 V CB 0.963 32.682 31.823 -0.173 0.000 0.998 283 V HN 1.610 nan 8.190 nan 0.000 0.424 284 G N 3.775 112.515 108.800 -0.099 0.000 2.212 284 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 284 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 284 G C 0.337 175.092 174.900 -0.241 0.000 1.002 284 G CA 0.647 45.675 45.100 -0.120 0.000 0.729 284 G HN 0.961 nan 8.290 nan 0.000 0.517 285 D N -1.785 118.399 120.400 -0.360 0.000 2.911 285 D HA -0.197 4.443 4.640 0.000 0.000 0.227 285 D C 1.547 177.054 176.300 -1.321 0.000 1.164 285 D CA 2.553 56.052 54.000 -0.835 0.000 0.782 285 D CB -1.342 39.053 40.800 -0.675 0.000 1.094 285 D HN 1.309 nan 8.370 nan 0.000 0.425 286 S N -2.756 112.552 115.700 -0.652 0.000 2.648 286 S HA 0.173 4.643 4.470 0.000 0.000 0.270 286 S C 0.382 174.849 174.600 -0.221 0.000 1.082 286 S CA -0.260 57.676 58.200 -0.441 0.000 1.116 286 S CB 1.034 64.150 63.200 -0.141 0.000 1.040 286 S HN 0.280 nan 8.310 nan 0.000 0.572 287 H N 0.585 119.605 119.070 -0.083 0.000 2.908 287 H HA 0.825 5.381 4.556 0.000 0.000 0.350 287 H C -1.350 174.030 175.328 0.087 0.000 1.217 287 H CA -0.572 55.499 56.048 0.040 0.000 1.168 287 H CB 1.211 30.995 29.762 0.037 0.000 1.891 287 H HN 0.189 nan 8.280 nan 0.000 0.566 288 E N -0.065 120.321 120.200 0.310 0.000 2.176 288 E HA 0.563 4.913 4.350 0.000 0.000 0.267 288 E C -0.601 176.132 176.600 0.220 0.000 0.893 288 E CA -0.652 55.906 56.400 0.262 0.000 0.761 288 E CB 1.299 31.224 29.700 0.375 0.000 1.133 288 E HN 0.783 nan 8.360 nan 0.000 0.409 289 G N 2.985 111.848 108.800 0.105 0.000 2.511 289 G HA2 0.615 4.575 3.960 0.000 0.000 0.318 289 G HA3 0.615 4.575 3.960 0.000 0.000 0.318 289 G C -1.167 173.884 174.900 0.252 0.000 1.210 289 G CA -0.847 44.366 45.100 0.189 0.000 0.969 289 G HN 0.465 nan 8.290 nan 0.000 0.484 290 R N 0.283 120.909 120.500 0.209 0.000 2.532 290 R HA 0.569 4.909 4.340 0.000 0.000 0.297 290 R C -0.891 175.374 176.300 -0.057 0.000 0.984 290 R CA -0.667 55.381 56.100 -0.087 0.000 0.884 290 R CB 1.308 31.333 30.300 -0.459 0.000 1.182 290 R HN 0.646 nan 8.270 nan 0.000 0.442 291 I N 0.094 120.585 120.570 -0.131 0.000 2.646 291 I HA 0.529 4.699 4.170 0.000 0.000 0.299 291 I C -0.802 175.257 176.117 -0.097 0.000 1.036 291 I CA -0.854 60.324 61.300 -0.204 0.000 1.074 291 I CB 2.592 40.349 38.000 -0.406 0.000 1.258 291 I HN 0.353 nan 8.210 nan 0.000 0.430 292 T N 6.914 121.448 114.554 -0.034 0.000 2.749 292 T HA 0.700 5.050 4.350 0.000 0.000 0.287 292 T C -0.112 174.678 174.700 0.150 0.000 0.970 292 T CA -0.296 61.819 62.100 0.027 0.000 0.980 292 T CB 0.799 69.682 68.868 0.025 0.000 0.924 292 T HN 0.617 nan 8.240 nan 0.000 0.456 293 I N -0.901 119.732 120.570 0.106 0.000 3.074 293 I HA 0.631 4.801 4.170 0.000 0.000 0.310 293 I C -0.819 175.342 176.117 0.073 0.000 1.153 293 I CA -1.359 60.042 61.300 0.169 0.000 0.993 293 I CB 1.853 39.903 38.000 0.083 0.000 1.237 293 I HN 0.255 nan 8.210 nan 0.000 0.443 294 D N 1.869 122.345 120.400 0.128 0.000 2.382 294 D HA 0.004 4.644 4.640 0.000 0.000 0.240 294 D C -0.685 175.619 176.300 0.007 0.000 1.146 294 D CA 0.381 54.414 54.000 0.055 0.000 0.897 294 D CB 0.657 41.515 40.800 0.097 0.000 1.197 294 D HN 0.530 nan 8.370 nan 0.000 0.432 295 Y N 3.290 123.518 120.300 -0.119 0.000 2.802 295 Y HA -0.018 4.532 4.550 0.000 0.000 0.333 295 Y C -1.321 174.444 175.900 -0.226 0.000 1.244 295 Y CA -1.240 56.754 58.100 -0.177 0.000 1.558 295 Y CB 0.607 38.998 38.460 -0.116 0.000 1.233 295 Y HN 0.217 nan 8.280 nan 0.000 0.547 296 P HA 0.070 nan 4.420 nan 0.000 0.262 296 P C -0.515 176.242 177.300 -0.906 0.000 1.304 296 P CA 0.509 63.118 63.100 -0.819 0.000 0.859 296 P CB 0.032 31.208 31.700 -0.874 0.000 1.310 297 F N -0.317 119.108 119.950 -0.875 0.000 2.805 297 F HA 0.318 4.845 4.527 -0.000 0.000 0.317 297 F C 1.306 177.107 175.800 0.000 0.000 1.146 297 F CA -1.521 56.241 58.000 -0.396 0.000 1.265 297 F CB -1.005 37.759 39.000 -0.393 0.000 0.992 297 F HN -0.257 nan 8.300 nan 0.000 0.511 298 K N 0.626 121.094 120.400 0.114 0.000 2.530 298 K HA 0.372 4.692 4.320 0.000 0.000 0.280 298 K C 1.444 178.117 176.600 0.122 0.000 1.004 298 K CA 0.693 57.125 56.287 0.241 0.000 1.071 298 K CB -1.025 31.559 32.500 0.141 0.000 0.876 298 K HN 1.092 nan 8.250 nan 0.000 0.487 299 G N 1.388 110.234 108.800 0.078 0.000 2.179 299 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 299 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 299 G C 0.615 175.395 174.900 -0.199 0.000 0.977 299 G CA 0.929 45.966 45.100 -0.105 0.000 0.641 299 G HN 1.160 nan 8.290 nan 0.000 0.533 300 H N 0.200 119.356 119.070 0.144 0.000 2.512 300 H HA 0.513 5.069 4.556 0.000 0.000 0.276 300 H C 1.264 176.664 175.328 0.120 0.000 1.126 300 H CA 0.858 56.969 56.048 0.105 0.000 1.060 300 H CB 0.583 30.389 29.762 0.075 0.000 1.646 300 H HN 1.383 nan 8.280 nan 0.000 0.571 301 G N 0.667 109.600 108.800 0.221 0.000 2.712 301 G HA2 -0.214 3.746 3.960 0.000 0.000 0.683 301 G HA3 -0.214 3.746 3.960 0.000 0.000 0.683 301 G C 0.116 175.166 174.900 0.249 0.000 1.320 301 G CA -0.569 44.635 45.100 0.173 0.000 0.847 301 G HN 0.444 nan 8.290 nan 0.000 0.553 302 T N -1.523 113.105 114.554 0.124 0.000 2.899 302 T HA 0.670 5.020 4.350 0.000 0.000 0.284 302 T C 0.916 175.703 174.700 0.144 0.000 1.004 302 T CA -0.442 61.696 62.100 0.063 0.000 1.043 302 T CB 1.177 70.020 68.868 -0.041 0.000 1.013 302 T HN 0.837 nan 8.240 nan 0.000 0.518 303 I N 2.052 122.720 120.570 0.164 0.000 2.556 303 I HA 0.171 4.341 4.170 0.000 0.000 0.284 303 I C 0.220 176.402 176.117 0.108 0.000 1.114 303 I CA -0.488 60.920 61.300 0.181 0.000 1.418 303 I CB 0.386 38.523 38.000 0.228 0.000 1.394 303 I HN 0.432 nan 8.210 nan 0.000 0.552 304 I N 5.732 126.366 120.570 0.107 0.000 2.336 304 I HA 0.518 4.688 4.170 0.000 0.000 0.292 304 I C 0.719 176.875 176.117 0.066 0.000 0.991 304 I CA 0.114 61.455 61.300 0.068 0.000 1.227 304 I CB 0.337 38.372 38.000 0.057 0.000 1.366 304 I HN 0.869 nan 8.210 nan 0.000 0.466 305 G N 6.010 114.827 108.800 0.028 0.000 2.728 305 G HA2 -0.008 3.953 3.960 0.000 0.000 0.294 305 G HA3 -0.008 3.953 3.960 0.000 0.000 0.294 305 G C -1.141 173.748 174.900 -0.018 0.000 1.342 305 G CA -0.212 44.888 45.100 0.000 0.000 0.866 305 G HN 0.975 nan 8.290 nan 0.000 0.534 306 D N -2.321 118.032 120.400 -0.078 0.000 2.665 306 D HA 0.529 5.169 4.640 0.000 0.000 0.287 306 D C 0.087 176.296 176.300 -0.151 0.000 1.266 306 D CA -0.847 53.069 54.000 -0.139 0.000 0.830 306 D CB 0.406 40.960 40.800 -0.409 0.000 1.356 306 D HN 0.758 nan 8.370 nan 0.000 0.437 307 L N 0.272 121.457 121.223 -0.063 0.000 3.073 307 L HA 0.323 4.663 4.340 0.000 0.000 0.242 307 L C -0.196 176.714 176.870 0.067 0.000 1.317 307 L CA -0.455 54.349 54.840 -0.060 0.000 1.081 307 L CB -0.495 41.729 42.059 0.276 0.000 1.456 307 L HN 0.248 nan 8.230 nan 0.000 0.525 308 H N 0.021 118.938 119.070 -0.254 0.000 2.556 308 H HA 0.323 4.879 4.556 0.000 0.000 0.310 308 H C -0.880 174.307 175.328 -0.236 0.000 1.057 308 H CA -0.728 55.270 56.048 -0.083 0.000 1.264 308 H CB 1.010 30.779 29.762 0.010 0.000 1.404 308 H HN 0.052 nan 8.280 nan 0.000 0.462 309 F N 4.588 124.764 119.950 0.377 0.000 2.420 309 F HA 0.246 4.773 4.527 0.000 0.000 0.342 309 F C -1.635 174.369 175.800 0.341 0.000 1.113 309 F CA -2.252 55.936 58.000 0.313 0.000 1.059 309 F CB 0.883 40.035 39.000 0.254 0.000 1.128 309 F HN 0.466 nan 8.300 nan 0.000 0.475 310 P HA 0.000 nan 4.420 nan 0.000 0.216 310 P CA 0.000 63.263 63.100 0.271 0.000 0.800 310 P CB 0.000 31.813 31.700 0.188 0.000 0.726