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 2aer_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.041 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.016 38.000 0.026 0.000 1.214 17 V N 4.225 124.171 119.914 0.052 0.000 2.394 17 V HA 0.662 4.787 4.120 0.009 0.000 0.282 17 V C 1.147 177.260 176.094 0.031 0.000 1.031 17 V CA 0.530 62.852 62.300 0.037 0.000 0.881 17 V CB 1.213 33.059 31.823 0.038 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.646 112.452 108.800 0.010 0.000 2.160 18 G HA2 -0.147 3.818 3.960 0.009 0.000 0.251 18 G HA3 -0.147 3.818 3.960 0.009 0.000 0.251 18 G C 0.462 175.360 174.900 -0.004 0.000 1.008 18 G CA 0.212 45.306 45.100 -0.009 0.000 0.724 18 G HN 1.281 nan 8.290 nan 0.000 0.514 19 G N -1.069 107.736 108.800 0.009 0.000 2.606 19 G HA2 0.714 4.679 3.960 0.009 0.000 0.262 19 G HA3 0.714 4.679 3.960 0.009 0.000 0.262 19 G C -0.102 174.795 174.900 -0.005 0.000 1.394 19 G CA -0.490 44.617 45.100 0.010 0.000 1.044 19 G HN 0.420 nan 8.290 nan 0.000 0.553 20 K N -1.398 118.996 120.400 -0.010 0.000 2.400 20 K HA 0.526 4.851 4.320 0.009 0.000 0.246 20 K C -0.994 175.590 176.600 -0.026 0.000 0.995 20 K CA -0.797 55.481 56.287 -0.015 0.000 0.840 20 K CB 2.682 35.175 32.500 -0.012 0.000 1.293 20 K HN 0.194 nan 8.250 nan 0.000 0.445 21 V N 1.456 121.361 119.914 -0.016 0.000 2.572 21 V HA -0.024 4.102 4.120 0.009 0.000 0.291 21 V C 0.190 176.281 176.094 -0.005 0.000 1.039 21 V CA -0.541 61.753 62.300 -0.010 0.000 1.055 21 V CB 0.892 32.735 31.823 0.033 0.000 0.969 21 V HN 0.796 nan 8.190 nan 0.000 0.482 22 c N 9.093 127.678 118.600 -0.026 0.000 2.555 22 c HA 0.349 4.925 4.570 0.009 0.000 0.385 22 c C -1.936 172.158 174.090 0.008 0.000 1.296 22 c CA -1.666 54.632 56.329 -0.051 0.000 1.757 22 c CB -0.193 42.241 42.510 -0.127 0.000 2.445 22 c HN 0.756 nan 8.230 nan 0.000 0.571 23 P HA 0.038 nan 4.420 nan 0.000 0.265 23 P C -0.658 176.509 177.300 -0.221 0.000 1.193 23 P CA 0.277 63.314 63.100 -0.106 0.000 0.765 23 P CB 0.384 32.025 31.700 -0.099 0.000 0.823 24 K N 2.862 122.983 120.400 -0.466 0.000 2.473 24 K HA 0.061 4.387 4.320 0.009 0.000 0.277 24 K C 1.234 177.718 176.600 -0.193 0.000 1.052 24 K CA 1.285 57.262 56.287 -0.516 0.000 1.114 24 K CB -0.903 31.240 32.500 -0.595 0.000 0.869 24 K HN 0.779 nan 8.250 nan 0.000 0.481 25 G N 3.516 112.231 108.800 -0.141 0.000 2.213 25 G HA2 -0.261 3.704 3.960 0.009 0.000 0.236 25 G HA3 -0.261 3.704 3.960 0.009 0.000 0.236 25 G C 0.558 175.231 174.900 -0.379 0.000 0.991 25 G CA 0.336 45.244 45.100 -0.321 0.000 0.629 25 G HN 0.756 nan 8.290 nan 0.000 0.517 26 E N -0.824 119.178 120.200 -0.331 0.000 2.478 26 E HA 0.204 4.560 4.350 0.009 0.000 0.194 26 E C 0.338 176.594 176.600 -0.573 0.000 1.045 26 E CA 0.661 56.827 56.400 -0.390 0.000 0.868 26 E CB 0.222 29.762 29.700 -0.266 0.000 0.885 26 E HN 0.446 nan 8.360 nan 0.000 0.505 27 c N 1.780 120.024 118.600 -0.594 0.000 3.401 27 c HA 0.203 4.778 4.570 0.009 0.000 0.204 27 c C -1.441 172.150 174.090 -0.831 0.000 1.522 27 c CA -1.078 54.780 56.329 -0.784 0.000 1.409 27 c CB 0.260 42.516 42.510 -0.423 0.000 1.967 27 c HN 0.274 nan 8.230 nan 0.000 0.496 28 P HA -0.076 nan 4.420 nan 0.000 0.230 28 P C 0.761 177.868 177.300 -0.323 0.000 1.158 28 P CA 1.226 63.968 63.100 -0.597 0.000 0.769 28 P CB 0.018 31.401 31.700 -0.528 0.000 0.807 29 W N -0.753 120.535 121.300 -0.020 0.000 3.197 29 W HA 0.394 5.062 4.660 0.013 0.000 0.274 29 W C 0.717 177.272 176.519 0.060 0.000 1.297 29 W CA -0.581 56.780 57.345 0.027 0.000 1.662 29 W CB -1.513 27.958 29.460 0.017 0.000 1.106 29 W HN -0.144 nan 8.180 nan 0.000 0.663 30 Q N 2.281 122.154 119.800 0.121 0.000 2.300 30 Q HA 0.279 4.624 4.340 0.009 0.000 0.280 30 Q C -0.654 175.501 176.000 0.257 0.000 1.033 30 Q CA 0.274 56.181 55.803 0.173 0.000 0.903 30 Q CB 0.894 29.627 28.738 -0.010 0.000 1.195 30 Q HN 0.108 nan 8.270 nan 0.000 0.386 31 V N 5.201 125.296 119.914 0.302 0.000 2.628 31 V HA 0.446 4.571 4.120 0.009 0.000 0.306 31 V C -0.885 175.418 176.094 0.349 0.000 1.045 31 V CA -1.050 61.423 62.300 0.288 0.000 0.905 31 V CB 1.623 33.580 31.823 0.222 0.000 0.997 31 V HN 0.773 nan 8.190 nan 0.000 0.436 32 L N 5.613 126.961 121.223 0.208 0.000 2.280 32 L HA 0.598 4.944 4.340 0.009 0.000 0.287 32 L C -0.749 176.128 176.870 0.011 0.000 1.023 32 L CA 0.149 55.006 54.840 0.028 0.000 0.819 32 L CB 0.940 42.761 42.059 -0.397 0.000 1.212 32 L HN 0.544 nan 8.230 nan 0.000 0.420 33 L N 6.294 127.533 121.223 0.027 0.000 2.289 33 L HA 0.531 4.877 4.340 0.009 0.000 0.285 33 L C -0.678 176.167 176.870 -0.041 0.000 1.049 33 L CA -0.460 54.392 54.840 0.020 0.000 0.804 33 L CB 1.324 43.412 42.059 0.049 0.000 1.195 33 L HN 0.565 nan 8.230 nan 0.000 0.428 34 L N 3.890 125.093 121.223 -0.034 0.000 2.362 34 L HA 0.722 5.067 4.340 0.009 0.000 0.271 34 L C -0.375 176.468 176.870 -0.046 0.000 1.002 34 L CA -0.687 54.119 54.840 -0.058 0.000 0.818 34 L CB 2.317 44.341 42.059 -0.058 0.000 1.298 34 L HN 0.328 nan 8.230 nan 0.000 0.420 38 G N 0.400 109.175 108.800 -0.042 0.000 2.199 38 G HA2 -0.188 3.778 3.960 0.009 0.000 0.254 38 G HA3 -0.188 3.778 3.960 0.009 0.000 0.254 38 G C 0.216 175.085 174.900 -0.052 0.000 0.982 38 G CA 0.318 45.393 45.100 -0.041 0.000 0.632 38 G HN 0.742 nan 8.290 nan 0.000 0.529 39 A N -0.107 122.677 122.820 -0.060 0.000 2.312 39 A HA 0.773 5.099 4.320 0.009 0.000 0.328 39 A C 0.457 177.990 177.584 -0.085 0.000 1.158 39 A CA 0.426 52.421 52.037 -0.070 0.000 0.821 39 A CB 0.758 19.719 19.000 -0.064 0.000 1.170 39 A HN 0.742 nan 8.150 nan 0.000 0.490 40 Q N 0.778 120.520 119.800 -0.095 0.000 2.247 40 Q HA 0.137 4.482 4.340 0.009 0.000 0.288 40 Q C 0.058 176.004 176.000 -0.090 0.000 1.079 40 Q CA 0.059 55.799 55.803 -0.105 0.000 0.932 40 Q CB 0.375 29.049 28.738 -0.107 0.000 1.133 40 Q HN 0.746 nan 8.270 nan 0.000 0.377 41 L N 4.442 125.606 121.223 -0.099 0.000 2.488 41 L HA 0.377 4.722 4.340 0.009 0.000 0.186 41 L C -0.348 176.447 176.870 -0.124 0.000 1.124 41 L CA 1.006 55.766 54.840 -0.133 0.000 0.838 41 L CB 0.821 42.769 42.059 -0.186 0.000 1.107 41 L HN 0.806 nan 8.230 nan 0.000 0.494 42 c N -2.064 116.481 118.600 -0.092 0.000 3.284 42 c HA 0.706 5.281 4.570 0.009 0.000 0.348 42 c C 0.332 174.461 174.090 0.064 0.000 1.448 42 c CA -0.673 55.628 56.329 -0.047 0.000 1.223 42 c CB 0.891 43.302 42.510 -0.164 0.000 1.588 42 c HN 0.583 nan 8.230 nan 0.000 0.451 43 G N -0.410 108.461 108.800 0.118 0.000 2.535 43 G HA2 0.740 4.705 3.960 0.009 0.000 0.303 43 G HA3 0.740 4.705 3.960 0.009 0.000 0.303 43 G C -0.291 174.715 174.900 0.177 0.000 1.237 43 G CA 0.329 45.556 45.100 0.211 0.000 0.986 43 G HN 1.438 nan 8.290 nan 0.000 0.494 44 G N -2.121 106.809 108.800 0.217 0.000 2.608 44 G HA2 0.569 4.534 3.960 0.009 0.000 0.291 44 G HA3 0.569 4.534 3.960 0.009 0.000 0.291 44 G C -1.423 173.616 174.900 0.231 0.000 1.425 44 G CA -0.379 44.848 45.100 0.211 0.000 0.787 44 G HN 0.712 nan 8.290 nan 0.000 0.484 45 T N 0.628 115.319 114.554 0.229 0.000 2.937 45 T HA 0.433 4.788 4.350 0.009 0.000 0.297 45 T C -0.785 174.059 174.700 0.239 0.000 0.991 45 T CA -0.354 61.895 62.100 0.248 0.000 0.990 45 T CB 1.664 70.657 68.868 0.209 0.000 0.991 45 T HN 0.546 nan 8.240 nan 0.000 0.440 46 L N 5.260 126.643 121.223 0.267 0.000 2.360 46 L HA 0.460 4.805 4.340 0.009 0.000 0.276 46 L C 0.906 177.910 176.870 0.223 0.000 1.121 46 L CA 0.152 55.136 54.840 0.240 0.000 0.845 46 L CB 0.153 42.353 42.059 0.236 0.000 1.143 46 L HN 0.788 nan 8.230 nan 0.000 0.452 47 I N 0.676 121.373 120.570 0.212 0.000 4.139 47 I HA 0.456 4.631 4.170 0.009 0.000 0.335 47 I C -0.184 176.038 176.117 0.176 0.000 1.327 47 I CA -0.237 61.169 61.300 0.177 0.000 1.112 47 I CB -0.095 38.003 38.000 0.163 0.000 1.058 47 I HN 0.707 nan 8.210 nan 0.000 0.396 48 N N -0.702 118.120 118.700 0.203 0.000 3.387 48 N HA 0.081 4.826 4.740 0.009 0.000 0.294 48 N C 0.513 176.124 175.510 0.168 0.000 1.519 48 N CA -0.004 53.157 53.050 0.185 0.000 0.875 48 N CB 0.224 38.837 38.487 0.210 0.000 1.657 48 N HN -0.058 nan 8.380 nan 0.000 0.527 49 T N -2.708 111.925 114.554 0.132 0.000 3.035 49 T HA 0.141 4.496 4.350 0.009 0.000 0.268 49 T C 1.016 175.738 174.700 0.037 0.000 1.109 49 T CA 0.784 62.934 62.100 0.084 0.000 1.119 49 T CB -0.329 68.574 68.868 0.058 0.000 0.900 49 T HN 0.467 nan 8.240 nan 0.000 0.503 50 I N -1.736 118.854 120.570 0.033 0.000 4.139 50 I HA 0.347 4.522 4.170 0.009 0.000 0.320 50 I C -0.149 175.761 176.117 -0.344 0.000 1.290 50 I CA -0.172 61.010 61.300 -0.197 0.000 1.253 50 I CB 0.046 37.858 38.000 -0.313 0.000 1.122 50 I HN 0.284 nan 8.210 nan 0.000 0.421 51 W N 0.935 122.268 121.300 0.054 0.000 2.573 51 W HA 0.560 5.226 4.660 0.010 0.000 0.326 51 W C -0.394 176.175 176.519 0.084 0.000 1.049 51 W CA -0.640 56.741 57.345 0.059 0.000 1.220 51 W CB 1.554 31.042 29.460 0.047 0.000 1.373 51 W HN -0.434 nan 8.180 nan 0.000 0.507 52 V N 3.513 123.631 119.914 0.339 0.000 2.604 52 V HA 0.511 4.637 4.120 0.009 0.000 0.305 52 V C -0.552 175.701 176.094 0.265 0.000 1.043 52 V CA -1.156 61.300 62.300 0.260 0.000 0.888 52 V CB 1.827 33.770 31.823 0.200 0.000 0.995 52 V HN 0.280 nan 8.190 nan 0.000 0.429 53 V N 3.284 123.337 119.914 0.232 0.000 2.435 53 V HA 0.752 4.878 4.120 0.009 0.000 0.290 53 V C 0.154 176.367 176.094 0.199 0.000 1.030 53 V CA 0.097 62.522 62.300 0.209 0.000 0.881 53 V CB 1.625 33.562 31.823 0.190 0.000 0.983 53 V HN 0.967 nan 8.190 nan 0.000 0.445 54 S N 2.828 118.643 115.700 0.192 0.000 2.903 54 S HA 0.897 5.373 4.470 0.009 0.000 0.314 54 S C -0.697 173.984 174.600 0.134 0.000 1.177 54 S CA 0.061 58.375 58.200 0.189 0.000 0.859 54 S CB 1.817 65.184 63.200 0.279 0.000 1.265 54 S HN 1.119 nan 8.310 nan 0.000 0.584 55 A N 0.541 123.409 122.820 0.079 0.000 2.312 55 A HA 0.772 5.097 4.320 0.009 0.000 0.326 55 A C 1.075 178.653 177.584 -0.010 0.000 1.172 55 A CA 0.074 52.098 52.037 -0.022 0.000 0.821 55 A CB 0.642 19.565 19.000 -0.128 0.000 1.166 55 A HN 1.307 nan 8.150 nan 0.000 0.493 56 A N 1.253 123.998 122.820 -0.124 0.000 1.933 56 A HA -0.172 4.153 4.320 0.009 0.000 0.218 56 A C 1.808 179.306 177.584 -0.144 0.000 1.175 56 A CA 1.860 53.752 52.037 -0.240 0.000 0.628 56 A CB -1.072 17.376 19.000 -0.919 0.000 0.814 56 A HN 1.120 nan 8.150 nan 0.000 0.444 57 H N -1.512 117.466 119.070 -0.153 0.000 2.518 57 H HA -0.102 4.460 4.556 0.009 0.000 0.289 57 H C 1.758 177.064 175.328 -0.036 0.000 1.051 57 H CA 1.398 57.462 56.048 0.027 0.000 1.280 57 H CB -0.827 28.985 29.762 0.083 0.000 1.380 57 H HN 0.421 nan 8.280 nan 0.000 0.566 58 c N 0.721 119.024 118.600 -0.495 0.000 2.432 58 c HA 0.050 4.625 4.570 0.009 0.000 0.282 58 c C 0.699 174.295 174.090 -0.822 0.000 1.388 58 c CA 0.114 56.020 56.329 -0.705 0.000 1.777 58 c CB -1.388 40.584 42.510 -0.897 0.000 1.882 58 c HN 0.299 nan 8.230 nan 0.000 0.520 59 F N 0.722 120.641 119.950 -0.052 0.000 2.458 59 F HA 0.331 4.864 4.527 0.009 0.000 0.330 59 F C 0.474 176.298 175.800 0.041 0.000 1.082 59 F CA -1.067 56.913 58.000 -0.034 0.000 0.995 59 F CB 0.095 39.153 39.000 0.096 0.000 1.170 59 F HN -0.116 nan 8.300 nan 0.000 0.478 60 N N 1.953 120.553 118.700 -0.166 0.000 2.969 60 N HA -0.248 4.497 4.740 0.009 0.000 0.309 60 N C 0.200 175.663 175.510 -0.079 0.000 1.102 60 N CA 0.481 53.495 53.050 -0.060 0.000 0.802 60 N CB -0.489 37.969 38.487 -0.048 0.000 0.990 60 N HN 0.712 nan 8.380 nan 0.000 0.611 61 W N 0.645 121.967 121.300 0.036 0.000 2.465 61 W HA -0.028 4.639 4.660 0.010 0.000 0.268 61 W C 1.831 178.361 176.519 0.018 0.000 1.242 61 W CA 0.158 57.526 57.345 0.040 0.000 1.248 61 W CB 0.059 29.537 29.460 0.030 0.000 1.118 61 W HN 0.334 nan 8.180 nan 0.000 0.587 62 R N 0.131 120.749 120.500 0.197 0.000 2.310 62 R HA 0.039 4.385 4.340 0.009 0.000 0.202 62 R C 0.388 176.716 176.300 0.048 0.000 0.933 62 R CA 0.303 56.463 56.100 0.099 0.000 1.054 62 R CB -0.271 30.066 30.300 0.062 0.000 0.985 62 R HN 0.015 nan 8.270 nan 0.000 0.489 63 N N 0.320 119.044 118.700 0.041 0.000 2.321 63 N HA 0.142 4.887 4.740 0.009 0.000 0.242 63 N C -0.865 174.649 175.510 0.006 0.000 1.141 63 N CA 0.067 53.122 53.050 0.007 0.000 0.864 63 N CB 0.585 39.063 38.487 -0.015 0.000 1.100 63 N HN 0.049 nan 8.380 nan 0.000 0.510 64 L N 0.959 122.206 121.223 0.041 0.000 2.289 64 L HA 0.456 4.802 4.340 0.009 0.000 0.285 64 L C -0.326 176.574 176.870 0.050 0.000 1.049 64 L CA -0.335 54.541 54.840 0.060 0.000 0.804 64 L CB 1.199 43.342 42.059 0.140 0.000 1.195 64 L HN -0.105 nan 8.230 nan 0.000 0.428 65 I N 2.601 123.193 120.570 0.036 0.000 2.608 65 I HA 0.551 4.727 4.170 0.009 0.000 0.295 65 I C -0.007 176.133 176.117 0.038 0.000 1.049 65 I CA -0.568 60.748 61.300 0.027 0.000 1.063 65 I CB 2.011 40.012 38.000 0.001 0.000 1.248 65 I HN 0.579 nan 8.210 nan 0.000 0.424 66 A N 6.271 129.118 122.820 0.046 0.000 2.303 66 A HA 0.750 5.075 4.320 0.009 0.000 0.320 66 A C -0.766 176.845 177.584 0.044 0.000 1.192 66 A CA -0.486 51.587 52.037 0.060 0.000 0.821 66 A CB 1.110 20.157 19.000 0.079 0.000 1.188 66 A HN 0.402 nan 8.150 nan 0.000 0.492 67 V N 4.311 124.247 119.914 0.038 0.000 2.384 67 V HA 0.393 4.518 4.120 0.009 0.000 0.287 67 V C -0.371 175.770 176.094 0.078 0.000 1.020 67 V CA -0.632 61.687 62.300 0.031 0.000 0.850 67 V CB 1.210 33.021 31.823 -0.021 0.000 0.987 67 V HN 0.756 nan 8.190 nan 0.000 0.436 68 L N 3.126 124.400 121.223 0.086 0.000 2.334 68 L HA 0.689 5.035 4.340 0.009 0.000 0.272 68 L C 1.250 178.186 176.870 0.111 0.000 1.020 68 L CA 0.681 55.590 54.840 0.115 0.000 0.812 68 L CB 1.151 43.271 42.059 0.102 0.000 1.264 68 L HN 0.938 nan 8.230 nan 0.000 0.439 69 G N 1.945 110.825 108.800 0.133 0.000 2.148 69 G HA2 -0.266 3.700 3.960 0.009 0.000 0.254 69 G HA3 -0.266 3.700 3.960 0.009 0.000 0.254 69 G C 0.333 175.330 174.900 0.161 0.000 0.981 69 G CA 0.583 45.763 45.100 0.133 0.000 0.670 69 G HN 0.619 nan 8.290 nan 0.000 0.528 70 E N -0.624 119.704 120.200 0.213 0.000 2.373 70 E HA 0.599 4.954 4.350 0.009 0.000 0.263 70 E C 0.850 177.726 176.600 0.461 0.000 1.073 70 E CA 0.044 56.590 56.400 0.244 0.000 0.894 70 E CB 0.651 30.403 29.700 0.087 0.000 1.008 70 E HN 0.504 nan 8.360 nan 0.000 0.420 71 H N 1.198 120.448 119.070 0.300 0.000 1.785 71 H HA 0.238 4.797 4.556 0.004 0.000 0.156 71 H C -0.981 174.563 175.328 0.361 0.000 1.015 71 H CA 0.261 56.501 56.048 0.319 0.000 1.056 71 H CB 0.261 30.107 29.762 0.140 0.000 0.903 71 H HN 0.470 nan 8.280 nan 0.000 0.313 72 D N 1.140 121.554 120.400 0.024 0.000 2.349 72 D HA 0.152 4.797 4.640 0.009 0.000 0.232 72 D C 0.989 177.233 176.300 -0.092 0.000 1.071 72 D CA -0.299 53.667 54.000 -0.058 0.000 0.832 72 D CB 1.080 41.879 40.800 -0.001 0.000 1.086 72 D HN 0.445 nan 8.370 nan 0.000 0.504 73 L N 2.591 123.726 121.223 -0.146 0.000 2.275 73 L HA -0.102 4.244 4.340 0.009 0.000 0.215 73 L C 2.082 178.803 176.870 -0.248 0.000 1.119 73 L CA 0.995 55.678 54.840 -0.261 0.000 0.790 73 L CB -0.448 41.430 42.059 -0.302 0.000 0.919 73 L HN 0.402 nan 8.230 nan 0.000 0.443 74 S N -1.973 113.621 115.700 -0.176 0.000 2.527 74 S HA 0.069 4.544 4.470 0.009 0.000 0.222 74 S C 0.640 175.123 174.600 -0.195 0.000 0.985 74 S CA -0.012 58.091 58.200 -0.162 0.000 0.921 74 S CB 0.140 63.285 63.200 -0.091 0.000 0.772 74 S HN 0.273 nan 8.310 nan 0.000 0.529 75 E N 1.247 121.314 120.200 -0.222 0.000 2.292 75 E HA 0.374 4.730 4.350 0.009 0.000 0.272 75 E C -1.324 175.135 176.600 -0.235 0.000 0.881 75 E CA -0.537 55.753 56.400 -0.185 0.000 0.754 75 E CB 1.336 30.998 29.700 -0.062 0.000 1.201 75 E HN 0.371 nan 8.360 nan 0.000 0.425 76 H N 1.620 120.678 119.070 -0.019 0.000 2.458 76 H HA 0.364 4.914 4.556 -0.010 0.000 0.330 76 H C -0.397 174.919 175.328 -0.021 0.000 1.111 76 H CA -0.367 55.667 56.048 -0.023 0.000 1.245 76 H CB 1.409 31.154 29.762 -0.029 0.000 1.456 76 H HN 0.538 nan 8.280 nan 0.000 0.488 77 D N -0.337 120.127 120.400 0.107 0.000 2.592 77 D HA 0.199 4.844 4.640 0.009 0.000 0.263 77 D C 1.208 177.511 176.300 0.005 0.000 1.132 77 D CA -0.881 53.138 54.000 0.032 0.000 0.996 77 D CB 0.196 40.990 40.800 -0.009 0.000 1.442 77 D HN 0.464 nan 8.370 nan 0.000 0.486 78 G N -1.042 107.742 108.800 -0.028 0.000 2.776 78 G HA2 -0.074 3.892 3.960 0.009 0.000 0.209 78 G HA3 -0.074 3.892 3.960 0.009 0.000 0.209 78 G C 0.209 175.078 174.900 -0.052 0.000 1.145 78 G CA 0.230 45.309 45.100 -0.035 0.000 0.791 78 G HN 0.461 nan 8.290 nan 0.000 0.530 79 D N 0.268 120.618 120.400 -0.083 0.000 2.354 79 D HA 0.045 4.691 4.640 0.009 0.000 0.209 79 D C 0.739 177.032 176.300 -0.012 0.000 1.015 79 D CA 0.142 54.084 54.000 -0.097 0.000 0.867 79 D CB 0.400 41.022 40.800 -0.296 0.000 0.933 79 D HN 0.416 nan 8.370 nan 0.000 0.520 80 E N 1.246 121.451 120.200 0.008 0.000 2.289 80 E HA 0.263 4.619 4.350 0.009 0.000 0.278 80 E C -0.039 176.573 176.600 0.020 0.000 1.032 80 E CA 0.067 56.489 56.400 0.037 0.000 0.854 80 E CB 0.923 30.662 29.700 0.065 0.000 1.046 80 E HN 0.067 nan 8.360 nan 0.000 0.409 81 Q N 1.517 121.335 119.800 0.029 0.000 2.337 81 Q HA 0.399 4.744 4.340 0.009 0.000 0.270 81 Q C -1.180 174.832 176.000 0.019 0.000 1.043 81 Q CA -0.636 55.178 55.803 0.019 0.000 0.794 81 Q CB 2.341 31.096 28.738 0.029 0.000 1.281 81 Q HN 0.388 nan 8.270 nan 0.000 0.446 82 S N 2.161 117.864 115.700 0.005 0.000 2.501 82 S HA 0.668 5.143 4.470 0.009 0.000 0.301 82 S C -0.600 174.008 174.600 0.013 0.000 1.096 82 S CA -0.943 57.260 58.200 0.005 0.000 1.063 82 S CB 1.205 64.397 63.200 -0.014 0.000 1.042 82 S HN 0.352 nan 8.310 nan 0.000 0.494 83 R N 1.417 121.931 120.500 0.022 0.000 2.651 83 R HA 0.406 4.752 4.340 0.009 0.000 0.278 83 R C -0.729 175.595 176.300 0.039 0.000 1.010 83 R CA -0.741 55.379 56.100 0.032 0.000 0.896 83 R CB 1.496 31.812 30.300 0.026 0.000 1.211 83 R HN 0.634 nan 8.270 nan 0.000 0.456 84 R N 0.728 121.261 120.500 0.055 0.000 2.543 84 R HA 0.259 4.604 4.340 0.009 0.000 0.277 84 R C -0.086 176.242 176.300 0.046 0.000 1.074 84 R CA -0.444 55.677 56.100 0.036 0.000 1.076 84 R CB 0.637 30.931 30.300 -0.010 0.000 0.993 84 R HN 0.164 nan 8.270 nan 0.000 0.459 85 V N 3.264 123.202 119.914 0.040 0.000 2.389 85 V HA 0.085 4.211 4.120 0.009 0.000 0.264 85 V C 1.041 177.152 176.094 0.029 0.000 1.049 85 V CA 0.262 62.587 62.300 0.041 0.000 0.932 85 V CB 0.873 32.746 31.823 0.084 0.000 1.011 85 V HN 1.000 nan 8.190 nan 0.000 0.475 86 A N 4.344 127.165 122.820 0.001 0.000 1.975 86 A HA 0.105 4.431 4.320 0.009 0.000 0.215 86 A C 0.916 178.491 177.584 -0.015 0.000 1.170 86 A CA 0.675 52.709 52.037 -0.004 0.000 0.656 86 A CB 0.138 19.151 19.000 0.021 0.000 0.821 86 A HN 0.725 nan 8.150 nan 0.000 0.449 87 Q N -1.078 118.703 119.800 -0.032 0.000 2.340 87 Q HA 0.554 4.899 4.340 0.009 0.000 0.276 87 Q C -2.245 173.746 176.000 -0.016 0.000 1.048 87 Q CA -0.466 55.324 55.803 -0.023 0.000 0.832 87 Q CB 2.511 31.243 28.738 -0.009 0.000 1.373 87 Q HN 0.050 nan 8.270 nan 0.000 0.409 88 V N 5.129 125.011 119.914 -0.054 0.000 2.409 88 V HA 0.465 4.591 4.120 0.009 0.000 0.290 88 V C -0.588 175.449 176.094 -0.095 0.000 1.017 88 V CA -0.442 61.776 62.300 -0.136 0.000 0.841 88 V CB 1.361 33.033 31.823 -0.250 0.000 1.003 88 V HN 0.658 nan 8.190 nan 0.000 0.426 89 I N 6.227 126.792 120.570 -0.009 0.000 2.339 89 I HA 0.551 4.726 4.170 0.009 0.000 0.290 89 I C -0.457 175.767 176.117 0.179 0.000 0.994 89 I CA -0.268 61.063 61.300 0.052 0.000 1.191 89 I CB 1.468 39.469 38.000 0.002 0.000 1.343 89 I HN 0.407 nan 8.210 nan 0.000 0.458 90 I N 7.381 128.079 120.570 0.214 0.000 2.689 90 I HA 0.402 4.577 4.170 0.009 0.000 0.299 90 I C -2.463 173.840 176.117 0.310 0.000 1.059 90 I CA -2.303 59.133 61.300 0.227 0.000 1.055 90 I CB 2.815 40.868 38.000 0.089 0.000 1.243 90 I HN 0.235 nan 8.210 nan 0.000 0.425 91 P HA 0.027 nan 4.420 nan 0.000 0.268 91 P C 0.471 177.837 177.300 0.109 0.000 1.204 91 P CA -0.040 63.071 63.100 0.018 0.000 0.768 91 P CB 0.631 32.056 31.700 -0.459 0.000 0.842 92 S N 0.985 116.770 115.700 0.142 0.000 2.474 92 S HA -0.153 4.322 4.470 0.009 0.000 0.235 92 S C 1.578 176.207 174.600 0.048 0.000 0.997 92 S CA 1.620 59.883 58.200 0.104 0.000 0.949 92 S CB -1.478 61.781 63.200 0.098 0.000 0.766 92 S HN 0.574 nan 8.310 nan 0.000 0.517 93 T N -1.971 112.567 114.554 -0.026 0.000 2.995 93 T HA 0.018 4.373 4.350 0.009 0.000 0.269 93 T C 0.564 175.251 174.700 -0.022 0.000 1.091 93 T CA 0.010 62.051 62.100 -0.098 0.000 1.128 93 T CB -0.848 67.811 68.868 -0.348 0.000 0.891 93 T HN 0.488 nan 8.240 nan 0.000 0.492 94 Y N 2.323 122.578 120.300 -0.074 0.000 2.511 94 Y HA 0.415 4.971 4.550 0.009 0.000 0.332 94 Y C -0.656 175.260 175.900 0.027 0.000 1.177 94 Y CA -1.154 56.951 58.100 0.010 0.000 1.422 94 Y CB 0.558 39.023 38.460 0.007 0.000 1.271 94 Y HN -0.054 nan 8.280 nan 0.000 0.550 95 V N 9.433 128.821 119.914 -0.876 0.000 2.350 95 V HA 0.303 4.429 4.120 0.009 0.000 0.285 95 V C -2.200 173.316 176.094 -0.964 0.000 1.014 95 V CA -2.223 59.672 62.300 -0.674 0.000 0.831 95 V CB 1.230 32.862 31.823 -0.319 0.000 1.000 95 V HN 0.753 nan 8.190 nan 0.000 0.433 96 P HA 0.172 nan 4.420 nan 0.000 0.264 96 P C 1.058 178.273 177.300 -0.141 0.000 1.183 96 P CA 1.597 64.584 63.100 -0.187 0.000 0.763 96 P CB 0.605 32.335 31.700 0.050 0.000 0.807 97 G N 1.207 109.984 108.800 -0.038 0.000 2.217 97 G HA2 -0.214 3.752 3.960 0.009 0.000 0.246 97 G HA3 -0.214 3.752 3.960 0.009 0.000 0.246 97 G C 0.412 175.237 174.900 -0.125 0.000 0.990 97 G CA 0.430 45.492 45.100 -0.064 0.000 0.627 97 G HN 0.831 nan 8.290 nan 0.000 0.522 98 T N -3.109 111.338 114.554 -0.178 0.000 2.870 98 T HA 0.692 5.047 4.350 0.009 0.000 0.277 98 T C 1.476 176.077 174.700 -0.164 0.000 1.000 98 T CA 1.110 63.084 62.100 -0.210 0.000 0.982 98 T CB 1.510 70.245 68.868 -0.222 0.000 1.249 98 T HN 0.807 nan 8.240 nan 0.000 0.589 99 T N -2.233 112.166 114.554 -0.258 0.000 3.034 99 T HA 0.221 4.576 4.350 0.009 0.000 0.248 99 T C 0.872 175.556 174.700 -0.028 0.000 1.040 99 T CA -0.164 61.768 62.100 -0.280 0.000 1.107 99 T CB -0.529 67.813 68.868 -0.878 0.000 0.932 99 T HN 0.517 nan 8.240 nan 0.000 0.474 100 N N 1.858 120.539 118.700 -0.030 0.000 2.441 100 N HA 0.021 4.766 4.740 0.009 0.000 0.251 100 N C -0.157 175.389 175.510 0.060 0.000 1.242 100 N CA 0.432 53.462 53.050 -0.035 0.000 0.898 100 N CB -0.387 38.043 38.487 -0.095 0.000 1.100 100 N HN 0.362 nan 8.380 nan 0.000 0.443 101 H N -0.514 118.574 119.070 0.029 0.000 2.770 101 H HA -0.195 4.366 4.556 0.009 0.000 0.309 101 H C -0.753 174.480 175.328 -0.160 0.000 1.206 101 H CA 0.509 56.473 56.048 -0.141 0.000 1.147 101 H CB -1.288 28.327 29.762 -0.245 0.000 1.422 101 H HN 0.552 nan 8.280 nan 0.000 0.420 102 D N 1.157 121.537 120.400 -0.033 0.000 2.608 102 D HA 0.382 5.028 4.640 0.009 0.000 0.224 102 D C 0.332 176.520 176.300 -0.187 0.000 1.123 102 D CA -0.013 53.939 54.000 -0.081 0.000 1.030 102 D CB -0.447 40.424 40.800 0.118 0.000 1.093 102 D HN 0.522 nan 8.370 nan 0.000 0.497 103 I N 0.379 120.748 120.570 -0.335 0.000 2.802 103 I HA 0.675 4.850 4.170 0.009 0.000 0.298 103 I C -1.817 174.207 176.117 -0.155 0.000 1.176 103 I CA -0.750 60.373 61.300 -0.295 0.000 1.025 103 I CB 1.910 39.525 38.000 -0.641 0.000 1.243 103 I HN 0.157 nan 8.210 nan 0.000 0.424 104 A N 6.501 129.332 122.820 0.018 0.000 2.455 104 A HA 0.725 5.051 4.320 0.009 0.000 0.300 104 A C -2.115 175.566 177.584 0.162 0.000 1.040 104 A CA -0.457 51.635 52.037 0.091 0.000 0.697 104 A CB 1.688 20.728 19.000 0.065 0.000 1.265 104 A HN 0.633 nan 8.150 nan 0.000 0.407 105 L N 3.458 124.794 121.223 0.189 0.000 2.298 105 L HA 0.678 5.023 4.340 0.009 0.000 0.284 105 L C -1.149 175.869 176.870 0.247 0.000 1.013 105 L CA -0.290 54.678 54.840 0.214 0.000 0.824 105 L CB 0.850 42.965 42.059 0.094 0.000 1.221 105 L HN 0.591 nan 8.230 nan 0.000 0.418 106 L N 4.981 126.374 121.223 0.283 0.000 2.307 106 L HA 0.606 4.952 4.340 0.009 0.000 0.284 106 L C 0.034 176.958 176.870 0.091 0.000 1.023 106 L CA -0.773 54.171 54.840 0.173 0.000 0.810 106 L CB 1.480 43.601 42.059 0.103 0.000 1.231 106 L HN 0.622 nan 8.230 nan 0.000 0.423 107 R N 3.566 123.940 120.500 -0.209 0.000 2.265 107 R HA 0.547 4.892 4.340 0.009 0.000 0.319 107 R C -0.912 175.152 176.300 -0.394 0.000 1.006 107 R CA -0.598 55.025 56.100 -0.795 0.000 0.880 107 R CB 0.949 30.701 30.300 -0.914 0.000 1.077 107 R HN 0.641 nan 8.270 nan 0.000 0.454 108 L N 3.575 124.568 121.223 -0.383 0.000 2.395 108 L HA 0.129 4.474 4.340 0.009 0.000 0.269 108 L C 1.454 178.240 176.870 -0.139 0.000 1.133 108 L CA -0.432 54.307 54.840 -0.169 0.000 0.812 108 L CB 0.998 42.987 42.059 -0.116 0.000 1.125 108 L HN 0.781 nan 8.230 nan 0.000 0.452 109 H N 1.061 120.055 119.070 -0.126 0.000 2.387 109 H HA -0.012 4.549 4.556 0.008 0.000 0.299 109 H C -0.003 175.271 175.328 -0.090 0.000 1.090 109 H CA 1.477 57.465 56.048 -0.100 0.000 1.332 109 H CB 0.474 30.201 29.762 -0.059 0.000 1.386 109 H HN 0.432 nan 8.280 nan 0.000 0.516 110 Q N 0.296 119.986 119.800 -0.184 0.000 2.389 110 Q HA 0.316 4.661 4.340 0.009 0.000 0.277 110 Q C -2.679 173.255 176.000 -0.111 0.000 1.082 110 Q CA -2.244 53.440 55.803 -0.199 0.000 0.810 110 Q CB 2.504 31.151 28.738 -0.152 0.000 1.374 110 Q HN 0.222 nan 8.270 nan 0.000 0.422 111 P HA 0.081 nan 4.420 nan 0.000 0.275 111 P C 0.043 177.331 177.300 -0.021 0.000 1.228 111 P CA -0.248 62.819 63.100 -0.054 0.000 0.786 111 P CB 0.763 32.440 31.700 -0.037 0.000 0.927 112 V N 1.078 120.994 119.914 0.003 0.000 3.133 112 V HA 0.300 4.425 4.120 0.009 0.000 0.305 112 V C 0.235 176.345 176.094 0.026 0.000 1.084 112 V CA -0.564 61.749 62.300 0.021 0.000 1.089 112 V CB 0.590 32.438 31.823 0.043 0.000 1.073 112 V HN 0.249 nan 8.190 nan 0.000 0.477 113 V N 3.267 123.199 119.914 0.029 0.000 2.407 113 V HA 0.301 4.427 4.120 0.009 0.000 0.278 113 V C 0.061 176.182 176.094 0.044 0.000 1.037 113 V CA -0.569 61.749 62.300 0.031 0.000 0.900 113 V CB 0.980 32.818 31.823 0.023 0.000 0.983 113 V HN 0.681 nan 8.190 nan 0.000 0.459 114 L N 6.045 127.297 121.223 0.048 0.000 2.410 114 L HA 0.450 4.796 4.340 0.009 0.000 0.273 114 L C 0.727 177.626 176.870 0.049 0.000 1.144 114 L CA 0.944 55.817 54.840 0.055 0.000 0.863 114 L CB 0.743 42.838 42.059 0.060 0.000 1.140 114 L HN 1.015 nan 8.230 nan 0.000 0.463 115 T N -1.757 112.828 114.554 0.053 0.000 2.716 115 T HA 0.361 4.717 4.350 0.009 0.000 0.286 115 T C 0.545 175.265 174.700 0.033 0.000 1.052 115 T CA -0.675 61.458 62.100 0.055 0.000 1.024 115 T CB 0.905 69.822 68.868 0.082 0.000 1.349 115 T HN 0.340 nan 8.240 nan 0.000 0.525 116 D N -0.397 120.021 120.400 0.030 0.000 2.309 116 D HA -0.019 4.626 4.640 0.009 0.000 0.212 116 D C 1.323 177.466 176.300 -0.261 0.000 0.968 116 D CA 1.142 55.089 54.000 -0.087 0.000 0.882 116 D CB -0.074 40.674 40.800 -0.086 0.000 0.918 116 D HN 0.586 nan 8.370 nan 0.000 0.503 117 H N -1.363 117.677 119.070 -0.050 0.000 2.755 117 H HA 0.264 4.829 4.556 0.015 0.000 0.273 117 H C -0.221 175.071 175.328 -0.060 0.000 1.055 117 H CA 0.146 56.152 56.048 -0.069 0.000 1.191 117 H CB 1.703 31.439 29.762 -0.044 0.000 1.536 117 H HN -0.130 nan 8.280 nan 0.000 0.529 118 V N 2.237 122.180 119.914 0.049 0.000 2.445 118 V HA 0.269 4.394 4.120 0.009 0.000 0.283 118 V C -0.458 175.669 176.094 0.055 0.000 1.014 118 V CA -0.585 61.747 62.300 0.053 0.000 0.852 118 V CB 2.117 33.987 31.823 0.079 0.000 1.021 118 V HN -0.103 nan 8.190 nan 0.000 0.435 119 V N 6.918 126.872 119.914 0.068 0.000 2.841 119 V HA 0.586 4.712 4.120 0.009 0.000 0.310 119 V C -2.414 173.860 176.094 0.301 0.000 1.090 119 V CA -1.790 60.599 62.300 0.149 0.000 0.930 119 V CB 3.276 35.170 31.823 0.118 0.000 1.014 119 V HN 0.634 nan 8.190 nan 0.000 0.425 120 P HA 0.312 nan 4.420 nan 0.000 0.277 120 P C -0.959 176.502 177.300 0.268 0.000 1.240 120 P CA -0.435 62.833 63.100 0.279 0.000 0.798 120 P CB 1.671 33.481 31.700 0.183 0.000 0.979 121 L N 3.423 124.709 121.223 0.104 0.000 2.350 121 L HA 0.269 4.615 4.340 0.009 0.000 0.275 121 L C -0.415 176.374 176.870 -0.135 0.000 1.099 121 L CA -0.356 54.276 54.840 -0.347 0.000 0.808 121 L CB 0.361 42.032 42.059 -0.647 0.000 1.149 121 L HN 0.422 nan 8.230 nan 0.000 0.442 122 C N 5.417 124.609 119.300 -0.179 0.000 2.629 122 C HA 0.260 4.725 4.460 0.009 0.000 0.410 122 C C 0.354 175.422 174.990 0.130 0.000 1.339 122 C CA -0.816 58.185 59.018 -0.028 0.000 1.810 122 C CB -0.761 26.893 27.740 -0.144 0.000 2.549 122 C HN 0.669 nan 8.230 nan 0.000 0.589 123 L N 8.442 129.759 121.223 0.156 0.000 2.313 123 L HA 0.442 4.788 4.340 0.009 0.000 0.282 123 L C -1.488 175.533 176.870 0.251 0.000 1.092 123 L CA -0.829 54.125 54.840 0.190 0.000 0.831 123 L CB 0.353 42.499 42.059 0.144 0.000 1.159 123 L HN 0.530 nan 8.230 nan 0.000 0.442 124 P HA 0.222 nan 4.420 nan 0.000 0.279 124 P C -0.875 176.539 177.300 0.190 0.000 1.276 124 P CA -0.642 62.633 63.100 0.293 0.000 0.801 124 P CB 0.860 32.724 31.700 0.272 0.000 1.127 125 E N -0.151 120.150 120.200 0.169 0.000 2.373 125 E HA 0.061 4.416 4.350 0.009 0.000 0.263 125 E C 1.397 178.067 176.600 0.116 0.000 1.073 125 E CA -0.284 56.187 56.400 0.118 0.000 0.894 125 E CB 0.821 30.569 29.700 0.080 0.000 1.008 125 E HN 0.355 nan 8.360 nan 0.000 0.420 126 R N 1.001 121.549 120.500 0.080 0.000 2.073 126 R HA -0.175 4.171 4.340 0.009 0.000 0.234 126 R C 2.213 178.519 176.300 0.009 0.000 1.134 126 R CA 2.388 58.516 56.100 0.048 0.000 0.952 126 R CB -0.428 29.901 30.300 0.048 0.000 0.850 126 R HN 0.752 nan 8.270 nan 0.000 0.433 127 T N -1.020 113.547 114.554 0.022 0.000 2.708 127 T HA -0.185 4.171 4.350 0.009 0.000 0.266 127 T C 0.909 175.598 174.700 -0.017 0.000 1.037 127 T CA 0.563 62.661 62.100 -0.004 0.000 1.146 127 T CB -0.622 68.251 68.868 0.008 0.000 0.865 127 T HN 0.215 nan 8.240 nan 0.000 0.435 128 F N 3.375 123.243 119.950 -0.137 0.000 2.602 128 F HA 0.423 4.955 4.527 0.008 0.000 0.367 128 F C -0.074 175.567 175.800 -0.265 0.000 1.126 128 F CA -0.439 57.433 58.000 -0.213 0.000 1.321 128 F CB 0.113 38.975 39.000 -0.230 0.000 1.094 128 F HN 0.213 nan 8.300 nan 0.000 0.594 135 F N 1.027 120.980 119.950 0.005 0.000 2.432 135 F HA 0.749 5.281 4.527 0.009 0.000 0.329 135 F C -0.003 175.805 175.800 0.013 0.000 1.076 135 F CA -0.175 57.839 58.000 0.023 0.000 1.018 135 F CB 2.263 41.299 39.000 0.061 0.000 1.201 135 F HN -0.054 nan 8.300 nan 0.000 0.489 136 S N 1.482 117.280 115.700 0.163 0.000 2.607 136 S HA 0.633 5.108 4.470 0.009 0.000 0.273 136 S C -1.224 173.381 174.600 0.008 0.000 1.148 136 S CA -0.859 57.339 58.200 -0.004 0.000 0.833 136 S CB 1.707 64.609 63.200 -0.495 0.000 1.130 136 S HN 0.372 nan 8.310 nan 0.000 0.470 137 L N 2.196 123.460 121.223 0.068 0.000 2.307 137 L HA 0.723 5.068 4.340 0.009 0.000 0.282 137 L C -0.413 176.460 176.870 0.005 0.000 1.051 137 L CA -0.924 53.958 54.840 0.070 0.000 0.804 137 L CB 1.236 43.351 42.059 0.093 0.000 1.197 137 L HN 0.508 nan 8.230 nan 0.000 0.431 138 V N 0.025 119.974 119.914 0.060 0.000 2.680 138 V HA 0.909 5.034 4.120 0.009 0.000 0.309 138 V C -0.148 176.000 176.094 0.089 0.000 1.052 138 V CA -0.391 61.983 62.300 0.123 0.000 0.908 138 V CB 1.554 33.515 31.823 0.229 0.000 1.001 138 V HN 0.868 nan 8.190 nan 0.000 0.431 139 S N 1.801 117.546 115.700 0.074 0.000 2.651 139 S HA 1.070 5.546 4.470 0.009 0.000 0.279 139 S C -0.124 174.438 174.600 -0.063 0.000 1.148 139 S CA -0.228 57.953 58.200 -0.032 0.000 0.837 139 S CB 1.677 64.817 63.200 -0.100 0.000 1.138 139 S HN 2.498 nan 8.310 nan 0.000 0.478 140 G N -0.579 108.089 108.800 -0.220 0.000 2.337 140 G HA2 0.327 4.292 3.960 0.009 0.000 0.298 140 G HA3 0.327 4.292 3.960 0.009 0.000 0.298 140 G C -1.545 173.195 174.900 -0.266 0.000 1.335 140 G CA -0.831 44.141 45.100 -0.213 0.000 0.875 140 G HN 0.666 nan 8.290 nan 0.000 0.579 141 W N 1.514 122.820 121.300 0.009 0.000 2.937 141 W HA 0.436 5.102 4.660 0.010 0.000 0.435 141 W C 0.995 177.510 176.519 -0.005 0.000 0.912 141 W CA -0.146 57.191 57.345 -0.013 0.000 2.209 141 W CB 0.775 30.218 29.460 -0.029 0.000 1.144 141 W HN 0.828 nan 8.180 nan 0.000 0.762 142 G N 1.092 109.992 108.800 0.167 0.000 2.553 142 G HA2 0.182 4.148 3.960 0.009 0.000 0.278 142 G HA3 0.182 4.148 3.960 0.009 0.000 0.278 142 G C -0.246 174.703 174.900 0.083 0.000 1.349 142 G CA -0.399 44.770 45.100 0.116 0.000 1.037 142 G HN 0.001 nan 8.290 nan 0.000 0.508 143 Q N -0.815 119.022 119.800 0.062 0.000 2.330 143 Q HA 0.192 4.537 4.340 0.009 0.000 0.279 143 Q C 1.303 177.326 176.000 0.039 0.000 1.024 143 Q CA 0.136 55.966 55.803 0.045 0.000 0.900 143 Q CB 1.055 29.814 28.738 0.035 0.000 1.221 143 Q HN 0.388 nan 8.270 nan 0.000 0.396 144 L N 1.586 122.827 121.223 0.031 0.000 2.418 144 L HA 0.135 4.481 4.340 0.009 0.000 0.218 144 L C 0.103 176.985 176.870 0.019 0.000 1.125 144 L CA 0.497 55.350 54.840 0.023 0.000 0.835 144 L CB 0.102 42.172 42.059 0.018 0.000 0.953 144 L HN 0.466 nan 8.230 nan 0.000 0.454 145 L N -1.450 119.785 121.223 0.019 0.000 2.465 145 L HA 0.298 4.644 4.340 0.009 0.000 0.257 145 L C -0.904 175.976 176.870 0.016 0.000 0.988 145 L CA -0.992 53.858 54.840 0.015 0.000 0.827 145 L CB 2.339 44.404 42.059 0.010 0.000 1.397 145 L HN -0.264 nan 8.230 nan 0.000 0.410 146 D N 2.838 123.246 120.400 0.014 0.000 2.472 146 D HA 0.177 4.822 4.640 0.009 0.000 0.248 146 D C 0.229 176.534 176.300 0.009 0.000 1.174 146 D CA 0.833 54.840 54.000 0.012 0.000 0.883 146 D CB 0.404 41.208 40.800 0.007 0.000 1.149 146 D HN 0.428 nan 8.370 nan 0.000 0.488 150 A N -0.320 122.507 122.820 0.012 0.000 2.332 150 A HA 0.742 5.068 4.320 0.009 0.000 0.258 150 A C 1.063 178.661 177.584 0.024 0.000 1.087 150 A CA 0.779 52.825 52.037 0.014 0.000 0.802 150 A CB 0.014 19.020 19.000 0.010 0.000 1.042 150 A HN 1.964 nan 8.150 nan 0.000 0.489 151 T N -0.858 113.714 114.554 0.029 0.000 2.816 151 T HA 0.619 4.974 4.350 0.009 0.000 0.282 151 T C 0.269 175.006 174.700 0.061 0.000 0.993 151 T CA -0.066 62.065 62.100 0.052 0.000 0.994 151 T CB 0.968 69.871 68.868 0.059 0.000 1.025 151 T HN 1.444 nan 8.240 nan 0.000 0.529 152 A N 0.956 123.836 122.820 0.101 0.000 2.327 152 A HA 0.616 4.941 4.320 0.009 0.000 0.283 152 A C 1.149 178.834 177.584 0.169 0.000 1.127 152 A CA -0.909 51.193 52.037 0.108 0.000 0.810 152 A CB 0.087 19.138 19.000 0.086 0.000 1.066 152 A HN 0.938 nan 8.150 nan 0.000 0.492 153 L N 0.474 121.760 121.223 0.104 0.000 2.202 153 L HA 0.089 4.434 4.340 0.009 0.000 0.205 153 L C 0.742 177.691 176.870 0.132 0.000 1.083 153 L CA 0.868 55.754 54.840 0.076 0.000 0.790 153 L CB -0.061 42.002 42.059 0.007 0.000 0.942 153 L HN 0.718 nan 8.230 nan 0.000 0.452 154 E N 0.861 121.098 120.200 0.061 0.000 2.179 154 E HA 0.259 4.614 4.350 0.009 0.000 0.275 154 E C -0.942 175.557 176.600 -0.168 0.000 0.945 154 E CA -1.021 55.312 56.400 -0.111 0.000 0.792 154 E CB 2.441 32.025 29.700 -0.194 0.000 1.125 154 E HN -0.118 nan 8.360 nan 0.000 0.397 155 L N 3.569 124.553 121.223 -0.398 0.000 2.601 155 L HA -0.027 4.318 4.340 0.009 0.000 0.277 155 L C -0.714 175.909 176.870 -0.412 0.000 1.219 155 L CA 0.975 55.331 54.840 -0.806 0.000 0.915 155 L CB 0.033 41.633 42.059 -0.766 0.000 1.160 155 L HN 0.497 nan 8.230 nan 0.000 0.494 156 M N 5.831 125.198 119.600 -0.387 0.000 2.472 156 M HA 0.498 4.983 4.480 0.009 0.000 0.331 156 M C -0.572 175.629 176.300 -0.165 0.000 1.170 156 M CA -0.541 54.644 55.300 -0.192 0.000 1.009 156 M CB 1.421 33.952 32.600 -0.114 0.000 1.672 156 M HN 0.448 nan 8.290 nan 0.000 0.453 157 V N 3.856 123.716 119.914 -0.091 0.000 2.876 157 V HA 0.815 4.941 4.120 0.009 0.000 0.312 157 V C -1.972 174.126 176.094 0.006 0.000 1.085 157 V CA -0.775 61.494 62.300 -0.052 0.000 0.945 157 V CB 2.814 34.591 31.823 -0.077 0.000 1.017 157 V HN 0.807 nan 8.190 nan 0.000 0.428 158 L N 4.671 125.925 121.223 0.051 0.000 2.445 158 L HA 0.674 5.019 4.340 0.009 0.000 0.262 158 L C -1.018 175.943 176.870 0.151 0.000 0.974 158 L CA -0.217 54.685 54.840 0.103 0.000 0.822 158 L CB 2.246 44.386 42.059 0.135 0.000 1.339 158 L HN 0.704 nan 8.230 nan 0.000 0.409 159 N N 2.536 121.352 118.700 0.194 0.000 2.419 159 N HA 0.628 5.373 4.740 0.009 0.000 0.264 159 N C -1.296 174.496 175.510 0.471 0.000 1.031 159 N CA -0.154 53.063 53.050 0.279 0.000 0.951 159 N CB 1.207 39.799 38.487 0.174 0.000 1.101 159 N HN 0.511 nan 8.380 nan 0.000 0.488 160 V N 1.971 122.133 119.914 0.412 0.000 2.789 160 V HA 0.784 4.910 4.120 0.009 0.000 0.311 160 V C -2.648 173.447 176.094 0.002 0.000 1.073 160 V CA -2.162 60.303 62.300 0.274 0.000 0.921 160 V CB 2.177 34.104 31.823 0.174 0.000 1.009 160 V HN 0.525 nan 8.190 nan 0.000 0.426 161 P HA 0.407 nan 4.420 nan 0.000 0.288 161 P C -0.889 176.199 177.300 -0.352 0.000 1.267 161 P CA -0.505 62.154 63.100 -0.735 0.000 0.815 161 P CB 1.702 32.834 31.700 -0.946 0.000 0.989 162 R N 2.560 122.891 120.500 -0.281 0.000 2.459 162 R HA 0.512 4.857 4.340 0.009 0.000 0.281 162 R C -0.814 175.348 176.300 -0.229 0.000 1.050 162 R CA -0.497 55.502 56.100 -0.168 0.000 1.055 162 R CB 0.241 30.437 30.300 -0.173 0.000 1.045 162 R HN 0.380 nan 8.270 nan 0.000 0.495 163 L N 3.720 124.817 121.223 -0.210 0.000 2.362 163 L HA 0.444 4.790 4.340 0.009 0.000 0.271 163 L C -0.051 176.708 176.870 -0.185 0.000 1.002 163 L CA -0.435 54.249 54.840 -0.260 0.000 0.818 163 L CB 1.979 43.767 42.059 -0.450 0.000 1.298 163 L HN 0.652 nan 8.230 nan 0.000 0.420 164 M N 0.883 120.381 119.600 -0.171 0.000 2.243 164 M HA 0.110 4.596 4.480 0.009 0.000 0.341 164 M C 1.239 177.466 176.300 -0.122 0.000 1.130 164 M CA -0.031 55.190 55.300 -0.131 0.000 1.162 164 M CB 1.115 33.644 32.600 -0.118 0.000 1.497 164 M HN 0.753 nan 8.290 nan 0.000 0.456 165 T N 0.365 114.870 114.554 -0.082 0.000 2.737 165 T HA -0.238 4.117 4.350 0.009 0.000 0.269 165 T C 1.569 176.229 174.700 -0.067 0.000 1.040 165 T CA 1.649 63.709 62.100 -0.067 0.000 1.142 165 T CB -0.197 68.652 68.868 -0.031 0.000 0.861 165 T HN 0.703 nan 8.240 nan 0.000 0.456 166 Q N 0.601 120.364 119.800 -0.063 0.000 2.061 166 Q HA -0.197 4.149 4.340 0.009 0.000 0.204 166 Q C 1.801 177.764 176.000 -0.060 0.000 0.984 166 Q CA 1.711 57.484 55.803 -0.050 0.000 0.846 166 Q CB -0.094 28.616 28.738 -0.047 0.000 0.902 166 Q HN 0.456 nan 8.270 nan 0.000 0.421 167 D N -0.087 120.258 120.400 -0.091 0.000 2.117 167 D HA -0.154 4.492 4.640 0.009 0.000 0.198 167 D C 1.997 178.214 176.300 -0.138 0.000 0.982 167 D CA 1.046 54.982 54.000 -0.106 0.000 0.828 167 D CB -0.479 40.238 40.800 -0.139 0.000 0.967 167 D HN 0.351 nan 8.370 nan 0.000 0.464 168 c N 0.981 119.459 118.600 -0.203 0.000 2.413 168 c HA -0.049 4.527 4.570 0.009 0.000 0.276 168 c C 1.328 175.390 174.090 -0.048 0.000 1.236 168 c CA -0.106 56.068 56.329 -0.258 0.000 1.735 168 c CB -1.043 41.311 42.510 -0.260 0.000 2.031 168 c HN 0.144 nan 8.230 nan 0.000 0.474 169 L N 2.403 123.611 121.223 -0.025 0.000 2.490 169 L HA 0.235 4.581 4.340 0.009 0.000 0.274 169 L C -1.027 175.858 176.870 0.025 0.000 1.201 169 L CA -1.046 53.806 54.840 0.019 0.000 0.869 169 L CB -0.601 41.467 42.059 0.015 0.000 1.123 169 L HN 0.366 nan 8.230 nan 0.000 0.484 176 I N 2.150 122.849 120.570 0.215 0.000 2.281 176 I HA 0.165 4.340 4.170 0.009 0.000 0.293 176 I C 1.048 177.242 176.117 0.127 0.000 1.085 176 I CA -0.197 61.239 61.300 0.225 0.000 1.257 176 I CB 0.338 38.423 38.000 0.143 0.000 1.430 176 I HN 0.558 nan 8.210 nan 0.000 0.489 177 T N 1.839 116.473 114.554 0.134 0.000 2.770 177 T HA 0.120 4.476 4.350 0.009 0.000 0.281 177 T C 1.254 175.951 174.700 -0.005 0.000 0.981 177 T CA -0.635 61.509 62.100 0.073 0.000 0.955 177 T CB 1.023 69.971 68.868 0.133 0.000 1.060 177 T HN 0.666 nan 8.240 nan 0.000 0.531 178 E N -0.076 120.030 120.200 -0.157 0.000 2.472 178 E HA -0.147 4.208 4.350 0.009 0.000 0.200 178 E C 0.363 176.731 176.600 -0.388 0.000 1.046 178 E CA 0.951 57.172 56.400 -0.298 0.000 0.871 178 E CB -0.459 28.987 29.700 -0.423 0.000 0.806 178 E HN 0.845 nan 8.360 nan 0.000 0.533 179 Y N 0.577 120.875 120.300 -0.003 0.000 2.493 179 Y HA 0.384 4.940 4.550 0.009 0.000 0.275 179 Y C 0.879 176.840 175.900 0.102 0.000 1.183 179 Y CA 0.057 58.162 58.100 0.008 0.000 1.258 179 Y CB 0.126 38.506 38.460 -0.134 0.000 1.108 179 Y HN -0.057 nan 8.280 nan 0.000 0.521 180 M N -0.518 119.186 119.600 0.173 0.000 2.664 180 M HA 0.558 5.044 4.480 0.009 0.000 0.279 180 M C -1.478 174.919 176.300 0.162 0.000 1.275 180 M CA -1.024 54.353 55.300 0.130 0.000 0.829 180 M CB 3.145 35.818 32.600 0.121 0.000 1.727 180 M HN -0.033 nan 8.290 nan 0.000 0.459 181 F N -1.551 118.391 119.950 -0.013 0.000 2.678 181 F HA 0.781 5.314 4.527 0.009 0.000 0.308 181 F C -1.778 173.986 175.800 -0.060 0.000 1.118 181 F CA -1.372 56.587 58.000 -0.069 0.000 0.959 181 F CB 0.647 39.583 39.000 -0.106 0.000 1.305 181 F HN 0.561 nan 8.300 nan 0.000 0.443 182 c N 2.258 120.889 118.600 0.051 0.000 2.366 182 c HA 0.960 5.535 4.570 0.009 0.000 0.345 182 c C 0.103 174.241 174.090 0.080 0.000 1.209 182 c CA -0.074 56.234 56.329 -0.035 0.000 2.050 182 c CB 0.571 42.962 42.510 -0.198 0.000 2.359 182 c HN 1.118 nan 8.230 nan 0.000 0.527 183 A N 2.126 125.040 122.820 0.158 0.000 2.547 183 A HA 0.638 4.963 4.320 0.009 0.000 0.279 183 A C -1.410 176.321 177.584 0.245 0.000 1.088 183 A CA -0.401 51.709 52.037 0.121 0.000 0.796 183 A CB 0.236 19.282 19.000 0.077 0.000 1.308 183 A HN 0.774 nan 8.150 nan 0.000 0.415 184 Y N 1.319 121.747 120.300 0.213 0.000 2.310 184 Y HA 0.402 4.958 4.550 0.009 0.000 0.326 184 Y C 1.568 177.257 175.900 -0.352 0.000 1.151 184 Y CA 0.311 58.430 58.100 0.032 0.000 1.195 184 Y CB 1.846 40.342 38.460 0.060 0.000 1.210 184 Y HN 0.719 nan 8.280 nan 0.000 0.483 185 S N -1.346 114.106 115.700 -0.413 0.000 2.577 185 S HA -0.043 4.432 4.470 0.009 0.000 0.219 185 S C 0.527 175.019 174.600 -0.180 0.000 0.962 185 S CA 0.067 57.944 58.200 -0.537 0.000 0.921 185 S CB -0.314 62.440 63.200 -0.744 0.000 0.789 185 S HN 0.780 nan 8.310 nan 0.000 0.497 186 D N 1.206 121.580 120.400 -0.043 0.000 2.339 186 D HA 0.214 4.859 4.640 0.009 0.000 0.217 186 D C 1.128 177.421 176.300 -0.013 0.000 1.050 186 D CA 0.398 54.391 54.000 -0.012 0.000 0.856 186 D CB -0.706 40.108 40.800 0.023 0.000 0.922 186 D HN 0.533 nan 8.370 nan 0.000 0.518 187 G N 1.165 109.958 108.800 -0.011 0.000 2.401 187 G HA2 -0.283 3.683 3.960 0.009 0.000 0.283 187 G HA3 -0.283 3.683 3.960 0.009 0.000 0.283 187 G C -0.292 174.604 174.900 -0.006 0.000 1.117 187 G CA -0.296 44.803 45.100 -0.002 0.000 1.051 187 G HN 0.390 nan 8.290 nan 0.000 0.510 188 K N 0.434 120.824 120.400 -0.018 0.000 2.527 188 K HA 0.402 4.727 4.320 0.009 0.000 0.278 188 K C 0.190 176.918 176.600 0.213 0.000 0.981 188 K CA 0.632 56.954 56.287 0.059 0.000 1.009 188 K CB 0.554 33.018 32.500 -0.061 0.000 0.895 188 K HN 0.455 nan 8.250 nan 0.000 0.493 189 D N -0.148 120.363 120.400 0.184 0.000 2.798 189 D HA 0.061 4.707 4.640 0.009 0.000 0.265 189 D C -1.116 175.282 176.300 0.163 0.000 1.223 189 D CA -0.357 53.764 54.000 0.202 0.000 0.743 189 D CB 0.834 41.717 40.800 0.138 0.000 1.276 189 D HN 0.404 nan 8.370 nan 0.000 0.421 190 S N -0.199 115.609 115.700 0.181 0.000 2.686 190 S HA 0.775 5.250 4.470 0.009 0.000 0.270 190 S C 0.129 174.778 174.600 0.081 0.000 1.194 190 S CA -0.509 57.778 58.200 0.145 0.000 0.990 190 S CB 1.490 64.809 63.200 0.199 0.000 1.029 190 S HN 0.739 nan 8.310 nan 0.000 0.560 191 c N -0.651 117.991 118.600 0.069 0.000 3.335 191 c HA 0.537 5.113 4.570 0.009 0.000 0.356 191 c C 1.636 175.763 174.090 0.061 0.000 1.570 191 c CA -0.611 55.749 56.329 0.052 0.000 1.271 191 c CB 0.691 43.230 42.510 0.049 0.000 1.873 191 c HN 1.119 nan 8.230 nan 0.000 0.439 192 K N 0.798 121.232 120.400 0.057 0.000 2.052 192 K HA -0.159 4.166 4.320 0.009 0.000 0.215 192 K C 1.623 178.276 176.600 0.089 0.000 1.053 192 K CA 2.472 58.804 56.287 0.075 0.000 0.934 192 K CB -0.508 32.025 32.500 0.054 0.000 0.717 192 K HN 0.837 nan 8.250 nan 0.000 0.450 193 G N 0.191 109.036 108.800 0.075 0.000 2.776 193 G HA2 -0.151 3.814 3.960 0.009 0.000 0.209 193 G HA3 -0.151 3.814 3.960 0.009 0.000 0.209 193 G C 0.579 175.543 174.900 0.107 0.000 1.145 193 G CA 0.434 45.583 45.100 0.080 0.000 0.791 193 G HN 0.232 nan 8.290 nan 0.000 0.530 194 D N 0.397 120.860 120.400 0.105 0.000 2.348 194 D HA 0.053 4.698 4.640 0.009 0.000 0.211 194 D C 1.056 177.424 176.300 0.113 0.000 0.998 194 D CA 0.126 54.195 54.000 0.115 0.000 0.873 194 D CB 0.232 41.096 40.800 0.107 0.000 0.925 194 D HN 0.057 nan 8.370 nan 0.000 0.524 195 S N -0.253 115.506 115.700 0.099 0.000 2.593 195 S HA 0.235 4.710 4.470 0.009 0.000 0.300 195 S C 1.587 176.197 174.600 0.017 0.000 1.267 195 S CA 0.902 59.148 58.200 0.077 0.000 1.065 195 S CB 0.772 64.017 63.200 0.075 0.000 0.807 195 S HN 0.503 nan 8.310 nan 0.000 0.499 196 G N 2.416 111.239 108.800 0.038 0.000 2.253 196 G HA2 -0.202 3.764 3.960 0.009 0.000 0.251 196 G HA3 -0.202 3.764 3.960 0.009 0.000 0.251 196 G C 0.466 175.448 174.900 0.137 0.000 0.998 196 G CA 0.000 45.138 45.100 0.063 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.524 197 G N 1.157 110.050 108.800 0.155 0.000 2.667 197 G HA2 0.537 4.502 3.960 0.009 0.000 0.250 197 G HA3 0.537 4.502 3.960 0.009 0.000 0.250 197 G C -1.662 173.371 174.900 0.221 0.000 1.212 197 G CA -0.045 45.166 45.100 0.185 0.000 0.874 197 G HN 0.392 nan 8.290 nan 0.000 0.561 198 P HA 0.107 nan 4.420 nan 0.000 0.277 198 P C -0.922 176.542 177.300 0.273 0.000 1.240 198 P CA -0.103 63.142 63.100 0.242 0.000 0.798 198 P CB 1.152 32.989 31.700 0.227 0.000 0.979 199 H N 1.794 120.970 119.070 0.177 0.000 2.786 199 H HA 0.536 5.098 4.556 0.009 0.000 0.284 199 H C -1.446 173.976 175.328 0.156 0.000 1.104 199 H CA -0.608 55.517 56.048 0.127 0.000 1.339 199 H CB 0.607 30.409 29.762 0.066 0.000 1.427 199 H HN 0.420 nan 8.280 nan 0.000 0.497 200 A N 4.208 127.061 122.820 0.055 0.000 2.292 200 A HA 0.523 4.849 4.320 0.009 0.000 0.319 200 A C -0.222 177.529 177.584 0.278 0.000 1.206 200 A CA -0.594 51.542 52.037 0.166 0.000 0.835 200 A CB 0.747 19.823 19.000 0.126 0.000 1.164 200 A HN 0.648 nan 8.150 nan 0.000 0.505 201 T N 2.132 116.874 114.554 0.314 0.000 2.779 201 T HA 0.328 4.684 4.350 0.009 0.000 0.280 201 T C -0.399 174.423 174.700 0.203 0.000 0.987 201 T CA -0.075 62.169 62.100 0.239 0.000 0.966 201 T CB 0.451 69.402 68.868 0.138 0.000 0.933 201 T HN 0.686 nan 8.240 nan 0.000 0.442 202 H N 2.654 121.521 119.070 -0.338 0.000 2.604 202 H HA 0.387 4.949 4.556 0.010 0.000 0.306 202 H C -1.490 173.702 175.328 -0.227 0.000 1.075 202 H CA -0.602 54.927 56.048 -0.864 0.000 1.357 202 H CB 0.482 29.294 29.762 -1.582 0.000 1.426 202 H HN 0.626 nan 8.280 nan 0.000 0.470 203 Y N 4.553 124.772 120.300 -0.135 0.000 2.361 203 Y HA 0.178 4.733 4.550 0.009 0.000 0.328 203 Y C -0.146 175.730 175.900 -0.038 0.000 1.044 203 Y CA -1.053 57.013 58.100 -0.056 0.000 1.085 203 Y CB 0.671 39.196 38.460 0.108 0.000 1.194 203 Y HN 0.822 nan 8.280 nan 0.000 0.438 204 R N 4.341 124.381 120.500 -0.765 0.000 3.301 204 R HA -0.232 4.114 4.340 0.009 0.000 0.249 204 R C 0.940 177.090 176.300 -0.251 0.000 0.964 204 R CA 1.266 57.046 56.100 -0.533 0.000 0.653 204 R CB -1.678 28.276 30.300 -0.577 0.000 1.043 204 R HN 1.449 nan 8.270 nan 0.000 0.454 205 G N -1.380 107.230 108.800 -0.318 0.000 2.143 205 G HA2 -0.318 3.648 3.960 0.009 0.000 0.249 205 G HA3 -0.318 3.648 3.960 0.009 0.000 0.249 205 G C 0.072 175.020 174.900 0.080 0.000 0.981 205 G CA 0.533 45.584 45.100 -0.082 0.000 0.665 205 G HN 0.448 nan 8.290 nan 0.000 0.528 206 T N -0.792 113.793 114.554 0.051 0.000 2.916 206 T HA 0.542 4.897 4.350 0.009 0.000 0.305 206 T C -0.987 173.647 174.700 -0.111 0.000 1.119 206 T CA -0.543 61.560 62.100 0.005 0.000 1.008 206 T CB 1.515 70.328 68.868 -0.092 0.000 1.129 206 T HN 0.328 nan 8.240 nan 0.000 0.480 207 W N 1.802 122.970 121.300 -0.220 0.000 2.496 207 W HA 0.687 5.355 4.660 0.012 0.000 0.327 207 W C -0.796 175.354 176.519 -0.615 0.000 1.086 207 W CA -0.470 56.710 57.345 -0.275 0.000 1.222 207 W CB 0.749 29.980 29.460 -0.381 0.000 1.304 207 W HN 0.572 nan 8.180 nan 0.000 0.547 208 Y N 1.697 122.081 120.300 0.140 0.000 2.576 208 Y HA 0.446 5.002 4.550 0.010 0.000 0.346 208 Y C -0.191 175.735 175.900 0.042 0.000 1.018 208 Y CA -1.441 56.705 58.100 0.077 0.000 1.050 208 Y CB 1.366 39.922 38.460 0.160 0.000 1.280 208 Y HN 0.095 nan 8.280 nan 0.000 0.474 209 L N 2.689 124.033 121.223 0.201 0.000 2.278 209 L HA 0.213 4.559 4.340 0.009 0.000 0.287 209 L C 0.498 177.504 176.870 0.226 0.000 1.072 209 L CA 0.374 55.316 54.840 0.171 0.000 0.819 209 L CB 0.852 42.995 42.059 0.141 0.000 1.176 209 L HN 1.076 nan 8.230 nan 0.000 0.435 210 T N -0.143 114.576 114.554 0.275 0.000 2.955 210 T HA 0.337 4.693 4.350 0.009 0.000 0.251 210 T C 0.550 175.464 174.700 0.356 0.000 1.002 210 T CA 0.225 62.470 62.100 0.241 0.000 0.970 210 T CB 0.869 69.828 68.868 0.151 0.000 1.091 210 T HN 0.602 nan 8.240 nan 0.000 0.495 211 G N 0.471 109.537 108.800 0.443 0.000 2.684 211 G HA2 0.678 4.644 3.960 0.009 0.000 0.290 211 G HA3 0.678 4.644 3.960 0.009 0.000 0.290 211 G C -2.003 173.106 174.900 0.348 0.000 1.425 211 G CA -1.010 44.344 45.100 0.423 0.000 0.822 211 G HN 0.338 nan 8.290 nan 0.000 0.482 212 I N 0.483 121.223 120.570 0.282 0.000 2.498 212 I HA 0.285 4.460 4.170 0.009 0.000 0.290 212 I C 0.016 176.279 176.117 0.242 0.000 1.032 212 I CA -1.133 60.317 61.300 0.250 0.000 1.073 212 I CB 2.405 40.495 38.000 0.150 0.000 1.251 212 I HN 0.178 nan 8.210 nan 0.000 0.426 213 V N 4.761 124.829 119.914 0.257 0.000 2.509 213 V HA -0.034 4.091 4.120 0.009 0.000 0.297 213 V C 0.861 176.967 176.094 0.020 0.000 1.014 213 V CA 0.845 63.193 62.300 0.079 0.000 1.127 213 V CB 0.690 32.604 31.823 0.151 0.000 0.925 213 V HN 0.996 nan 8.190 nan 0.000 0.480 214 S N 5.127 120.747 115.700 -0.134 0.000 3.249 214 S HA 0.331 4.807 4.470 0.009 0.000 0.237 214 S C -0.012 174.685 174.600 0.160 0.000 1.007 214 S CA 0.047 58.307 58.200 0.100 0.000 0.811 214 S CB 0.571 63.833 63.200 0.103 0.000 0.832 214 S HN 0.883 nan 8.310 nan 0.000 0.573 215 W N 0.074 121.232 121.300 -0.237 0.000 2.923 215 W HA 0.640 5.305 4.660 0.008 0.000 0.373 215 W C -0.560 175.845 176.519 -0.190 0.000 1.205 215 W CA -0.498 56.722 57.345 -0.208 0.000 1.180 215 W CB 0.365 29.710 29.460 -0.192 0.000 1.477 215 W HN 0.619 nan 8.180 nan 0.000 0.581 216 G N 0.446 109.348 108.800 0.169 0.000 2.368 216 G HA2 0.368 4.334 3.960 0.009 0.000 0.293 216 G HA3 0.368 4.334 3.960 0.009 0.000 0.293 216 G C -2.056 172.903 174.900 0.098 0.000 1.467 216 G CA -0.856 44.225 45.100 -0.031 0.000 0.804 216 G HN 0.609 nan 8.290 nan 0.000 0.535 220 c N 1.205 119.802 118.600 -0.005 0.000 3.246 220 c HA 0.786 5.362 4.570 0.009 0.000 0.204 220 c C -0.160 173.943 174.090 0.021 0.000 1.879 220 c CA -0.241 56.096 56.329 0.014 0.000 1.318 220 c CB -0.862 41.661 42.510 0.022 0.000 2.288 220 c HN 0.825 nan 8.230 nan 0.000 0.530 221 T N -0.008 114.562 114.554 0.028 0.000 3.559 221 T HA 0.164 4.519 4.350 0.009 0.000 0.391 221 T C -0.425 174.317 174.700 0.070 0.000 1.522 221 T CA -0.517 61.612 62.100 0.048 0.000 1.159 221 T CB 1.076 69.964 68.868 0.033 0.000 1.384 221 T HN -0.030 nan 8.240 nan 0.000 0.475 222 V N 2.559 122.501 119.914 0.046 0.000 2.617 222 V HA 0.377 4.503 4.120 0.009 0.000 0.304 222 V C 1.630 177.716 176.094 -0.014 0.000 1.040 222 V CA 1.906 64.205 62.300 -0.002 0.000 1.149 222 V CB 0.535 32.357 31.823 -0.001 0.000 0.914 222 V HN 1.478 nan 8.190 nan 0.000 0.487 223 G N 3.395 112.095 108.800 -0.165 0.000 2.157 223 G HA2 -0.186 3.780 3.960 0.009 0.000 0.248 223 G HA3 -0.186 3.780 3.960 0.009 0.000 0.248 223 G C 0.025 174.514 174.900 -0.685 0.000 0.979 223 G CA 0.147 45.045 45.100 -0.336 0.000 0.650 223 G HN 0.821 nan 8.290 nan 0.000 0.529 224 H N -1.498 117.417 119.070 -0.259 0.000 2.961 224 H HA 0.661 5.223 4.556 0.009 0.000 0.371 224 H C -0.841 174.225 175.328 -0.436 0.000 1.190 224 H CA -0.634 55.278 56.048 -0.227 0.000 1.138 224 H CB 1.589 31.303 29.762 -0.079 0.000 1.816 224 H HN 0.068 nan 8.280 nan 0.000 0.551 225 F N -0.521 119.472 119.950 0.072 0.000 2.575 225 F HA 0.489 5.021 4.527 0.009 0.000 0.330 225 F C 1.176 176.936 175.800 -0.067 0.000 1.056 225 F CA -0.790 57.218 58.000 0.013 0.000 0.964 225 F CB 1.323 40.305 39.000 -0.029 0.000 1.258 225 F HN 0.556 nan 8.300 nan 0.000 0.484 226 G N 0.429 109.332 108.800 0.171 0.000 2.467 226 G HA2 0.497 4.462 3.960 0.009 0.000 0.257 226 G HA3 0.497 4.462 3.960 0.009 0.000 0.257 226 G C -1.300 173.409 174.900 -0.317 0.000 1.227 226 G CA -0.375 44.671 45.100 -0.091 0.000 0.835 226 G HN 0.434 nan 8.290 nan 0.000 0.556 227 V N 1.889 121.317 119.914 -0.811 0.000 2.459 227 V HA 0.469 4.594 4.120 0.009 0.000 0.295 227 V C -0.978 174.469 176.094 -1.078 0.000 1.029 227 V CA -0.667 61.068 62.300 -0.943 0.000 0.874 227 V CB 1.061 31.929 31.823 -1.592 0.000 0.985 227 V HN 0.637 nan 8.190 nan 0.000 0.438 228 Y N 0.692 120.544 120.300 -0.746 0.000 2.485 228 Y HA 0.499 5.054 4.550 0.008 0.000 0.345 228 Y C 0.810 176.368 175.900 -0.570 0.000 0.998 228 Y CA -0.894 56.762 58.100 -0.740 0.000 1.059 228 Y CB 1.797 39.499 38.460 -1.263 0.000 1.234 228 Y HN 0.541 nan 8.280 nan 0.000 0.461 229 T N 2.852 117.351 114.554 -0.093 0.000 2.870 229 T HA 0.124 4.480 4.350 0.009 0.000 0.300 229 T C 0.269 175.108 174.700 0.232 0.000 0.989 229 T CA -0.452 61.698 62.100 0.083 0.000 1.139 229 T CB 0.088 69.001 68.868 0.075 0.000 0.920 229 T HN 0.400 nan 8.240 nan 0.000 0.537 230 R N 3.641 124.366 120.500 0.376 0.000 2.429 230 R HA 0.184 4.530 4.340 0.009 0.000 0.302 230 R C 0.989 177.553 176.300 0.439 0.000 1.268 230 R CA -0.249 56.144 56.100 0.488 0.000 1.090 230 R CB -0.255 30.261 30.300 0.360 0.000 1.102 230 R HN 0.529 nan 8.270 nan 0.000 0.522 231 V N 2.430 122.588 119.914 0.407 0.000 2.568 231 V HA -0.291 3.835 4.120 0.009 0.000 0.253 231 V C 2.212 178.506 176.094 0.333 0.000 1.072 231 V CA 2.216 64.755 62.300 0.397 0.000 1.084 231 V CB -0.382 31.620 31.823 0.297 0.000 0.676 231 V HN 0.853 nan 8.190 nan 0.000 0.469 232 S N -0.368 115.451 115.700 0.199 0.000 2.419 232 S HA -0.252 4.223 4.470 0.009 0.000 0.235 232 S C 1.772 176.433 174.600 0.102 0.000 1.019 232 S CA 1.068 59.335 58.200 0.112 0.000 0.982 232 S CB -0.377 62.831 63.200 0.012 0.000 0.789 232 S HN 0.627 nan 8.310 nan 0.000 0.490 233 Q N -0.144 119.697 119.800 0.068 0.000 2.435 233 Q HA 0.072 4.417 4.340 0.009 0.000 0.207 233 Q C 0.428 176.344 176.000 -0.141 0.000 0.956 233 Q CA 0.878 56.636 55.803 -0.074 0.000 0.917 233 Q CB -0.216 28.405 28.738 -0.194 0.000 0.997 233 Q HN 0.859 nan 8.270 nan 0.000 0.497 234 Y N -1.036 119.435 120.300 0.285 0.000 2.531 234 Y HA 0.122 4.678 4.550 0.010 0.000 0.249 234 Y C 1.729 177.844 175.900 0.358 0.000 1.168 234 Y CA -0.456 57.854 58.100 0.349 0.000 1.226 234 Y CB 0.373 38.960 38.460 0.212 0.000 1.177 234 Y HN -0.044 nan 8.280 nan 0.000 0.527 235 I N 0.387 121.163 120.570 0.343 0.000 2.163 235 I HA -0.259 3.916 4.170 0.009 0.000 0.243 235 I C 1.816 178.065 176.117 0.222 0.000 1.085 235 I CA 1.604 63.054 61.300 0.250 0.000 1.347 235 I CB -0.984 37.117 38.000 0.169 0.000 1.044 235 I HN 0.235 nan 8.210 nan 0.000 0.408 236 E N -0.243 120.088 120.200 0.219 0.000 2.077 236 E HA -0.250 4.105 4.350 0.009 0.000 0.193 236 E C 1.933 178.658 176.600 0.207 0.000 0.989 236 E CA 1.335 57.834 56.400 0.165 0.000 0.800 236 E CB -0.511 29.267 29.700 0.130 0.000 0.746 236 E HN 0.547 nan 8.360 nan 0.000 0.452 237 W N 1.043 122.435 121.300 0.153 0.000 2.335 237 W HA -0.185 4.480 4.660 0.008 0.000 0.311 237 W C 1.626 178.204 176.519 0.098 0.000 1.213 237 W CA 1.630 59.086 57.345 0.185 0.000 1.274 237 W CB -0.331 29.395 29.460 0.444 0.000 1.148 237 W HN 0.023 nan 8.180 nan 0.000 0.498 238 L N 0.068 121.447 121.223 0.260 0.000 2.017 238 L HA -0.270 4.076 4.340 0.009 0.000 0.208 238 L C 2.686 179.428 176.870 -0.213 0.000 1.073 238 L CA 1.718 56.542 54.840 -0.028 0.000 0.745 238 L CB -1.111 41.040 42.059 0.154 0.000 0.894 238 L HN 0.086 nan 8.230 nan 0.000 0.432 239 Q N -0.203 119.543 119.800 -0.090 0.000 2.084 239 Q HA -0.248 4.098 4.340 0.009 0.000 0.202 239 Q C 2.262 178.153 176.000 -0.182 0.000 0.978 239 Q CA 1.467 57.193 55.803 -0.129 0.000 0.844 239 Q CB -0.080 28.636 28.738 -0.037 0.000 0.898 239 Q HN 0.355 nan 8.270 nan 0.000 0.426 240 K N 0.905 121.209 120.400 -0.160 0.000 2.026 240 K HA -0.138 4.187 4.320 0.009 0.000 0.208 240 K C 1.943 178.388 176.600 -0.259 0.000 1.048 240 K CA 0.970 57.156 56.287 -0.168 0.000 0.929 240 K CB -0.042 32.381 32.500 -0.128 0.000 0.713 240 K HN 0.161 nan 8.250 nan 0.000 0.439 241 L N 0.505 121.484 121.223 -0.408 0.000 2.275 241 L HA -0.091 4.254 4.340 0.009 0.000 0.215 241 L C 2.400 178.935 176.870 -0.558 0.000 1.119 241 L CA 0.717 55.269 54.840 -0.480 0.000 0.790 241 L CB -0.130 41.510 42.059 -0.697 0.000 0.919 241 L HN 0.278 nan 8.230 nan 0.000 0.443 242 M N -1.091 118.086 119.600 -0.704 0.000 2.492 242 M HA -0.091 4.395 4.480 0.009 0.000 0.262 242 M C 1.755 177.872 176.300 -0.305 0.000 1.090 242 M CA 1.238 55.949 55.300 -0.983 0.000 1.110 242 M CB -0.073 31.892 32.600 -1.058 0.000 1.407 242 M HN 0.150 nan 8.290 nan 0.000 0.470 243 R N 0.043 120.424 120.500 -0.199 0.000 2.317 243 R HA 0.083 4.429 4.340 0.009 0.000 0.208 243 R C 0.761 177.048 176.300 -0.022 0.000 0.914 243 R CA -0.023 56.039 56.100 -0.064 0.000 1.060 243 R CB 0.080 30.339 30.300 -0.068 0.000 1.015 243 R HN 0.270 nan 8.270 nan 0.000 0.498 244 S N 0.393 116.073 115.700 -0.034 0.000 2.601 244 S HA 0.181 4.657 4.470 0.009 0.000 0.271 244 S C 0.156 174.799 174.600 0.071 0.000 1.305 244 S CA -0.830 57.371 58.200 0.002 0.000 1.022 244 S CB 1.738 64.916 63.200 -0.036 0.000 0.940 244 S HN -0.062 nan 8.310 nan 0.000 0.525 245 E N 2.359 122.586 120.200 0.046 0.000 2.331 245 E HA 0.344 4.700 4.350 0.009 0.000 0.272 245 E C -2.012 174.621 176.600 0.054 0.000 1.036 245 E CA -1.914 54.516 56.400 0.050 0.000 0.864 245 E CB 0.544 30.260 29.700 0.026 0.000 1.035 245 E HN 0.572 nan 8.360 nan 0.000 0.408 246 P HA 0.103 nan 4.420 nan 0.000 0.269 246 P C -0.349 176.962 177.300 0.018 0.000 1.209 246 P CA 0.187 63.310 63.100 0.038 0.000 0.776 246 P CB 0.971 32.685 31.700 0.023 0.000 0.876 247 R N 2.077 122.582 120.500 0.008 0.000 2.856 247 R HA 0.375 4.721 4.340 0.009 0.000 0.258 247 R C -1.260 175.030 176.300 -0.016 0.000 1.066 247 R CA -1.515 54.580 56.100 -0.008 0.000 1.045 247 R CB 0.041 30.330 30.300 -0.019 0.000 1.178 247 R HN 0.285 nan 8.270 nan 0.000 0.499 248 P HA -0.059 nan 4.420 nan 0.000 0.215 248 P C 0.303 177.580 177.300 -0.039 0.000 1.157 248 P CA 0.746 63.831 63.100 -0.024 0.000 0.863 248 P CB 0.070 31.757 31.700 -0.022 0.000 0.787 249 G N -0.962 107.801 108.800 -0.063 0.000 2.504 249 G HA2 0.293 4.258 3.960 0.009 0.000 0.288 249 G HA3 0.293 4.258 3.960 0.009 0.000 0.288 249 G C 1.038 175.865 174.900 -0.121 0.000 1.182 249 G CA -0.524 44.516 45.100 -0.100 0.000 0.894 249 G HN -0.096 nan 8.290 nan 0.000 0.521 250 V N 0.727 120.545 119.914 -0.160 0.000 2.239 250 V HA -0.017 4.108 4.120 0.009 0.000 0.242 250 V C 1.423 177.357 176.094 -0.266 0.000 1.038 250 V CA 0.733 62.951 62.300 -0.137 0.000 1.002 250 V CB -0.797 31.042 31.823 0.026 0.000 0.641 250 V HN 0.491 nan 8.190 nan 0.000 0.449 251 L N 1.396 122.259 121.223 -0.599 0.000 2.410 251 L HA 0.384 4.730 4.340 0.009 0.000 0.273 251 L C -0.609 176.074 176.870 -0.312 0.000 1.152 251 L CA 0.317 54.786 54.840 -0.617 0.000 0.855 251 L CB 0.805 42.181 42.059 -1.138 0.000 1.129 251 L HN 0.255 nan 8.230 nan 0.000 0.463 252 L N 5.714 126.833 121.223 -0.174 0.000 2.404 252 L HA 0.521 4.867 4.340 0.009 0.000 0.272 252 L C -0.807 176.058 176.870 -0.008 0.000 0.980 252 L CA -0.319 54.473 54.840 -0.080 0.000 0.836 252 L CB 1.439 43.472 42.059 -0.045 0.000 1.238 252 L HN 0.610 nan 8.230 nan 0.000 0.408 253 R N 4.434 124.943 120.500 0.015 0.000 2.230 253 R HA 0.720 5.065 4.340 0.009 0.000 0.337 253 R C -0.399 175.972 176.300 0.118 0.000 1.063 253 R CA -0.305 55.848 56.100 0.088 0.000 0.935 253 R CB 1.045 31.389 30.300 0.073 0.000 1.121 253 R HN 0.792 nan 8.270 nan 0.000 0.486 254 A N 5.076 128.021 122.820 0.207 0.000 2.304 254 A HA 0.512 4.837 4.320 0.009 0.000 0.301 254 A C -2.268 175.529 177.584 0.356 0.000 1.132 254 A CA -1.903 50.275 52.037 0.234 0.000 0.819 254 A CB 0.519 19.622 19.000 0.171 0.000 1.094 254 A HN 0.370 nan 8.150 nan 0.000 0.492 255 P HA 0.257 nan 4.420 nan 0.000 0.268 255 P C -1.033 176.509 177.300 0.403 0.000 1.205 255 P CA 0.456 63.699 63.100 0.239 0.000 0.771 255 P CB 0.198 31.974 31.700 0.127 0.000 0.858 256 F N 4.704 124.709 119.950 0.092 0.000 2.529 256 F HA 0.531 5.063 4.527 0.009 0.000 0.320 256 F C -2.063 173.699 175.800 -0.063 0.000 1.118 256 F CA -2.525 55.449 58.000 -0.043 0.000 0.915 256 F CB 1.040 39.786 39.000 -0.424 0.000 1.161 256 F HN 0.277 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.400 63.100 -1.166 0.000 0.800 257 P CB 0.000 31.221 31.700 -0.798 0.000 0.726