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 2zrt_1_B DATA FIRST_RESID 24 DATA SEQUENCE DQSFLWNVFQ RVDKDRSGVI SDTELQQALS NGTWTPFNPV TVRSIISMFD DATA SEQUENCE RENKAGVNFS EFTGVWKYIT DWQNVFRTYD RDNSGMIDKN ELKQALSGFG DATA SEQUENCE YRLSDQFHDI LIRKFDRQGR GQIAFDDFIQ GCIVLQRLTD IFRRYDTDQD DATA SEQUENCE GWIQVSYEQY LSMVF 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.344 176.300 0.074 0.000 2.045 24 D CA 0.000 54.008 54.000 0.014 0.000 0.868 24 D CB 0.000 40.822 40.800 0.037 0.000 0.688 25 Q N -0.288 119.563 119.800 0.086 0.000 2.050 25 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 25 Q C 1.565 177.698 176.000 0.222 0.000 0.980 25 Q CA 2.221 58.113 55.803 0.148 0.000 0.840 25 Q CB -0.229 28.569 28.738 0.099 0.000 0.898 25 Q HN 0.443 nan 8.270 nan 0.000 0.424 26 S N -0.455 115.350 115.700 0.174 0.000 2.387 26 S HA -0.133 4.341 4.470 0.007 0.000 0.226 26 S C 1.575 176.331 174.600 0.259 0.000 1.026 26 S CA 0.876 59.194 58.200 0.197 0.000 0.972 26 S CB -0.529 62.752 63.200 0.136 0.000 0.814 26 S HN 0.537 nan 8.310 nan 0.000 0.477 27 F N 2.670 122.671 119.950 0.084 0.000 2.027 27 F HA -0.146 4.385 4.527 0.007 0.000 0.297 27 F C 1.835 177.685 175.800 0.083 0.000 1.129 27 F CA 1.914 59.946 58.000 0.052 0.000 1.195 27 F CB -0.739 38.251 39.000 -0.018 0.000 0.960 27 F HN 0.183 nan 8.300 nan 0.000 0.485 28 L N -0.570 120.637 121.223 -0.027 0.000 2.187 28 L HA -0.278 4.066 4.340 0.007 0.000 0.213 28 L C 2.515 179.553 176.870 0.280 0.000 1.100 28 L CA 1.475 56.270 54.840 -0.075 0.000 0.765 28 L CB -1.021 40.972 42.059 -0.109 0.000 0.904 28 L HN 0.583 nan 8.230 nan 0.000 0.437 29 W N 1.768 123.236 121.300 0.280 0.000 2.402 29 W HA -0.186 4.478 4.660 0.007 0.000 0.286 29 W C 1.822 178.401 176.519 0.099 0.000 1.221 29 W CA 1.553 59.053 57.345 0.257 0.000 1.257 29 W CB -0.122 29.319 29.460 -0.032 0.000 1.120 29 W HN 0.281 nan 8.180 nan 0.000 0.551 30 N N 0.195 118.831 118.700 -0.107 0.000 2.135 30 N HA -0.171 4.573 4.740 0.007 0.000 0.186 30 N C 1.764 177.095 175.510 -0.298 0.000 1.027 30 N CA 1.952 54.849 53.050 -0.255 0.000 0.849 30 N CB -0.660 37.749 38.487 -0.130 0.000 1.002 30 N HN -0.175 nan 8.380 nan 0.000 0.425 31 V N 0.926 120.646 119.914 -0.325 0.000 2.282 31 V HA -0.271 3.853 4.120 0.007 0.000 0.249 31 V C 1.839 177.753 176.094 -0.301 0.000 1.057 31 V CA 1.643 63.767 62.300 -0.293 0.000 1.032 31 V CB -0.650 30.988 31.823 -0.308 0.000 0.645 31 V HN 0.290 nan 8.190 nan 0.000 0.447 32 F N 0.569 120.258 119.950 -0.435 0.000 2.134 32 F HA -0.226 4.305 4.527 0.007 0.000 0.299 32 F C 2.581 178.054 175.800 -0.546 0.000 1.097 32 F CA 2.043 59.679 58.000 -0.605 0.000 1.264 32 F CB -0.263 38.542 39.000 -0.325 0.000 1.001 32 F HN 0.146 nan 8.300 nan 0.000 0.479 33 Q N -0.515 118.987 119.800 -0.497 0.000 2.170 33 Q HA -0.231 4.113 4.340 0.007 0.000 0.203 33 Q C 2.288 178.041 176.000 -0.412 0.000 0.976 33 Q CA 1.581 57.064 55.803 -0.533 0.000 0.858 33 Q CB -0.167 28.205 28.738 -0.610 0.000 0.907 33 Q HN 0.303 nan 8.270 nan 0.000 0.433 34 R N -0.306 119.977 120.500 -0.363 0.000 2.057 34 R HA -0.085 4.259 4.340 0.007 0.000 0.229 34 R C 2.133 178.261 176.300 -0.286 0.000 1.136 34 R CA 1.035 56.974 56.100 -0.269 0.000 0.952 34 R CB -0.225 29.949 30.300 -0.211 0.000 0.848 34 R HN 0.050 nan 8.270 nan 0.000 0.430 35 V N 0.845 120.537 119.914 -0.370 0.000 2.358 35 V HA -0.168 3.956 4.120 0.007 0.000 0.246 35 V C 0.695 176.545 176.094 -0.407 0.000 1.047 35 V CA 1.529 63.612 62.300 -0.361 0.000 1.035 35 V CB -0.556 31.018 31.823 -0.414 0.000 0.658 35 V HN 0.359 nan 8.190 nan 0.000 0.452 36 D N 0.684 120.726 120.400 -0.596 0.000 2.482 36 D HA -0.014 4.630 4.640 0.007 0.000 0.244 36 D C 1.479 177.591 176.300 -0.313 0.000 1.242 36 D CA 0.233 53.920 54.000 -0.522 0.000 1.097 36 D CB 0.151 40.505 40.800 -0.743 0.000 1.109 36 D HN 0.167 nan 8.370 nan 0.000 0.510 37 K N 1.886 122.150 120.400 -0.226 0.000 1.991 37 K HA -0.156 4.168 4.320 0.007 0.000 0.212 37 K C 1.379 177.905 176.600 -0.123 0.000 1.049 37 K CA 1.559 57.753 56.287 -0.155 0.000 0.932 37 K CB -0.256 32.174 32.500 -0.116 0.000 0.717 37 K HN 0.523 nan 8.250 nan 0.000 0.441 38 D N 0.187 120.524 120.400 -0.106 0.000 2.310 38 D HA -0.162 4.482 4.640 0.007 0.000 0.212 38 D C 0.284 176.540 176.300 -0.074 0.000 0.965 38 D CA 0.403 54.358 54.000 -0.074 0.000 0.879 38 D CB -0.027 40.740 40.800 -0.056 0.000 0.921 38 D HN 0.027 nan 8.370 nan 0.000 0.510 39 R N -0.663 119.772 120.500 -0.108 0.000 3.878 39 R HA -0.169 4.175 4.340 0.007 0.000 0.330 39 R C 1.370 177.647 176.300 -0.039 0.000 1.186 39 R CA 0.926 56.970 56.100 -0.094 0.000 0.885 39 R CB -3.205 27.052 30.300 -0.073 0.000 1.377 39 R HN 0.535 nan 8.270 nan 0.000 0.523 40 S N -1.013 114.665 115.700 -0.037 0.000 2.465 40 S HA -0.036 4.438 4.470 0.007 0.000 0.241 40 S C 1.590 176.218 174.600 0.047 0.000 1.000 40 S CA 1.814 60.015 58.200 0.002 0.000 0.964 40 S CB 0.182 63.380 63.200 -0.003 0.000 0.763 40 S HN 1.074 nan 8.310 nan 0.000 0.512 41 G N -0.649 108.192 108.800 0.069 0.000 2.194 41 G HA2 -0.207 3.757 3.960 0.007 0.000 0.236 41 G HA3 -0.207 3.757 3.960 0.007 0.000 0.236 41 G C 0.005 175.072 174.900 0.279 0.000 0.987 41 G CA -0.023 45.196 45.100 0.200 0.000 0.635 41 G HN 0.910 nan 8.290 nan 0.000 0.520 42 V N 2.766 122.759 119.914 0.133 0.000 2.588 42 V HA 0.522 4.646 4.120 0.007 0.000 0.304 42 V C 0.410 176.493 176.094 -0.018 0.000 1.042 42 V CA -1.158 61.225 62.300 0.139 0.000 0.877 42 V CB 1.874 33.761 31.823 0.108 0.000 0.996 42 V HN 0.255 nan 8.190 nan 0.000 0.425 43 I N 3.639 124.183 120.570 -0.044 0.000 2.436 43 I HA 0.178 4.352 4.170 0.007 0.000 0.289 43 I C 0.921 177.022 176.117 -0.027 0.000 1.083 43 I CA 0.552 61.766 61.300 -0.142 0.000 1.372 43 I CB 0.628 38.534 38.000 -0.157 0.000 1.408 43 I HN 0.614 nan 8.210 nan 0.000 0.516 44 S N 4.860 120.532 115.700 -0.047 0.000 2.593 44 S HA 0.019 4.493 4.470 0.007 0.000 0.269 44 S C 1.060 175.662 174.600 0.004 0.000 1.334 44 S CA -0.645 57.549 58.200 -0.010 0.000 1.015 44 S CB 0.750 63.937 63.200 -0.021 0.000 0.912 44 S HN 0.701 nan 8.310 nan 0.000 0.541 45 D N 0.557 120.972 120.400 0.025 0.000 2.378 45 D HA -0.066 4.578 4.640 0.007 0.000 0.222 45 D C 1.124 177.441 176.300 0.027 0.000 0.980 45 D CA 0.822 54.844 54.000 0.037 0.000 0.907 45 D CB -0.642 40.188 40.800 0.050 0.000 0.899 45 D HN 0.461 nan 8.370 nan 0.000 0.527 46 T N 0.282 114.843 114.554 0.012 0.000 2.901 46 T HA -0.031 4.323 4.350 0.007 0.000 0.252 46 T C 1.636 176.327 174.700 -0.015 0.000 1.035 46 T CA 0.727 62.831 62.100 0.007 0.000 1.142 46 T CB -0.104 68.766 68.868 0.003 0.000 0.869 46 T HN 0.235 nan 8.240 nan 0.000 0.442 47 E N 1.028 121.204 120.200 -0.039 0.000 2.110 47 E HA -0.092 4.262 4.350 0.007 0.000 0.193 47 E C 2.081 178.635 176.600 -0.077 0.000 0.988 47 E CA 0.779 57.134 56.400 -0.076 0.000 0.804 47 E CB -0.222 29.404 29.700 -0.123 0.000 0.745 47 E HN 0.217 nan 8.360 nan 0.000 0.458 48 L N 1.146 122.339 121.223 -0.049 0.000 2.109 48 L HA -0.153 4.191 4.340 0.007 0.000 0.207 48 L C 2.387 179.212 176.870 -0.076 0.000 1.086 48 L CA 1.666 56.489 54.840 -0.028 0.000 0.760 48 L CB -0.359 41.720 42.059 0.033 0.000 0.910 48 L HN 0.044 nan 8.230 nan 0.000 0.437 49 Q N -0.592 119.180 119.800 -0.048 0.000 2.061 49 Q HA -0.295 4.049 4.340 0.007 0.000 0.204 49 Q C 2.168 178.151 176.000 -0.028 0.000 0.984 49 Q CA 2.406 58.189 55.803 -0.032 0.000 0.846 49 Q CB -0.127 28.640 28.738 0.049 0.000 0.902 49 Q HN 0.697 nan 8.270 nan 0.000 0.421 50 Q N -0.427 119.361 119.800 -0.021 0.000 2.124 50 Q HA -0.127 4.217 4.340 0.007 0.000 0.202 50 Q C 2.030 178.010 176.000 -0.034 0.000 0.977 50 Q CA 1.375 57.169 55.803 -0.016 0.000 0.850 50 Q CB -0.177 28.546 28.738 -0.025 0.000 0.901 50 Q HN 0.465 nan 8.270 nan 0.000 0.429 51 A N 0.660 123.447 122.820 -0.054 0.000 1.972 51 A HA -0.069 4.255 4.320 0.007 0.000 0.219 51 A C 0.956 178.508 177.584 -0.055 0.000 1.169 51 A CA 0.709 52.721 52.037 -0.043 0.000 0.635 51 A CB -0.363 18.626 19.000 -0.019 0.000 0.810 51 A HN 0.229 nan 8.150 nan 0.000 0.446 52 L N 0.481 121.622 121.223 -0.137 0.000 2.305 52 L HA 0.366 4.710 4.340 0.007 0.000 0.281 52 L C 0.510 177.396 176.870 0.027 0.000 1.085 52 L CA -0.373 54.334 54.840 -0.221 0.000 0.813 52 L CB 1.468 42.977 42.059 -0.917 0.000 1.157 52 L HN 0.230 nan 8.230 nan 0.000 0.436 53 S N 2.196 117.964 115.700 0.113 0.000 2.704 53 S HA 0.471 4.946 4.470 0.007 0.000 0.305 53 S C 0.230 175.007 174.600 0.294 0.000 1.107 53 S CA -0.637 57.651 58.200 0.147 0.000 0.993 53 S CB 1.175 64.367 63.200 -0.013 0.000 1.110 53 S HN 0.856 nan 8.310 nan 0.000 0.534 54 N N 0.526 119.319 118.700 0.155 0.000 1.986 54 N HA 0.132 4.876 4.740 0.007 0.000 0.227 54 N C 0.599 176.092 175.510 -0.028 0.000 1.387 54 N CA 0.213 53.320 53.050 0.094 0.000 0.810 54 N CB 0.304 38.829 38.487 0.064 0.000 1.140 54 N HN 1.127 nan 8.380 nan 0.000 0.504 55 G N 1.490 110.241 108.800 -0.082 0.000 2.289 55 G HA2 -0.261 3.703 3.960 0.007 0.000 0.280 55 G HA3 -0.261 3.703 3.960 0.007 0.000 0.280 55 G C 0.353 175.209 174.900 -0.073 0.000 1.089 55 G CA 0.840 45.852 45.100 -0.147 0.000 0.939 55 G HN 0.694 nan 8.290 nan 0.000 0.499 56 T N -5.145 109.381 114.554 -0.047 0.000 3.262 56 T HA 0.281 4.635 4.350 0.007 0.000 0.300 56 T C 1.173 176.062 174.700 0.315 0.000 0.959 56 T CA 0.628 62.817 62.100 0.148 0.000 0.936 56 T CB -0.346 68.584 68.868 0.103 0.000 1.169 56 T HN 1.412 nan 8.240 nan 0.000 0.532 57 W N 1.902 123.221 121.300 0.032 0.000 2.929 57 W HA -0.284 4.380 4.660 0.006 0.000 0.272 57 W C 0.303 176.841 176.519 0.031 0.000 1.040 57 W CA 0.982 58.346 57.345 0.031 0.000 0.569 57 W CB -2.723 26.750 29.460 0.023 0.000 2.058 57 W HN 0.597 nan 8.180 nan 0.000 1.477 58 T N -2.075 112.587 114.554 0.181 0.000 2.875 58 T HA 0.623 4.977 4.350 0.007 0.000 0.284 58 T C -1.892 172.860 174.700 0.087 0.000 0.995 58 T CA -2.116 60.053 62.100 0.117 0.000 1.060 58 T CB 2.033 70.949 68.868 0.081 0.000 0.967 58 T HN -0.317 nan 8.240 nan 0.000 0.476 59 P HA 0.128 nan 4.420 nan 0.000 0.264 59 P C -0.227 177.148 177.300 0.126 0.000 1.193 59 P CA -0.477 62.688 63.100 0.108 0.000 0.763 59 P CB 0.009 31.764 31.700 0.092 0.000 0.810 60 F N 3.120 123.082 119.950 0.019 0.000 2.579 60 F HA -0.132 4.398 4.527 0.005 0.000 0.397 60 F C 1.261 177.068 175.800 0.011 0.000 1.027 60 F CA 0.085 58.095 58.000 0.015 0.000 1.217 60 F CB 0.037 39.051 39.000 0.024 0.000 0.986 60 F HN 0.304 nan 8.300 nan 0.000 0.551 61 N N 8.547 127.125 118.700 -0.204 0.000 2.256 61 N HA -0.073 4.671 4.740 0.007 0.000 0.277 61 N C -1.626 173.954 175.510 0.117 0.000 1.362 61 N CA -1.233 51.769 53.050 -0.080 0.000 0.861 61 N CB 0.598 38.956 38.487 -0.215 0.000 1.136 61 N HN 0.293 nan 8.380 nan 0.000 0.492 62 P HA -0.148 nan 4.420 nan 0.000 0.217 62 P C 1.307 178.671 177.300 0.107 0.000 1.150 62 P CA 0.806 63.981 63.100 0.125 0.000 0.832 62 P CB 0.206 31.955 31.700 0.082 0.000 0.787 63 V N 0.437 120.396 119.914 0.074 0.000 2.392 63 V HA -0.224 3.901 4.120 0.007 0.000 0.249 63 V C 2.485 178.626 176.094 0.078 0.000 1.059 63 V CA 2.633 64.972 62.300 0.066 0.000 1.051 63 V CB -2.125 29.730 31.823 0.054 0.000 0.658 63 V HN 0.221 nan 8.190 nan 0.000 0.455 64 T N -0.180 114.430 114.554 0.093 0.000 2.851 64 T HA -0.068 4.286 4.350 0.007 0.000 0.262 64 T C 1.968 176.785 174.700 0.195 0.000 1.043 64 T CA 1.305 63.478 62.100 0.123 0.000 1.140 64 T CB -0.181 68.747 68.868 0.099 0.000 0.872 64 T HN 0.319 nan 8.240 nan 0.000 0.446 65 V N 1.925 121.984 119.914 0.242 0.000 2.392 65 V HA -0.186 3.938 4.120 0.007 0.000 0.249 65 V C 2.664 178.829 176.094 0.118 0.000 1.059 65 V CA 1.675 64.075 62.300 0.167 0.000 1.051 65 V CB -0.699 31.207 31.823 0.138 0.000 0.658 65 V HN 0.247 nan 8.190 nan 0.000 0.455 66 R N 0.746 121.307 120.500 0.102 0.000 2.073 66 R HA -0.115 4.229 4.340 0.007 0.000 0.234 66 R C 2.520 178.857 176.300 0.061 0.000 1.134 66 R CA 2.018 58.163 56.100 0.074 0.000 0.952 66 R CB -0.887 29.452 30.300 0.065 0.000 0.850 66 R HN 0.475 nan 8.270 nan 0.000 0.433 67 S N 0.023 115.762 115.700 0.064 0.000 2.359 67 S HA -0.082 4.392 4.470 0.007 0.000 0.224 67 S C 1.774 176.383 174.600 0.015 0.000 1.035 67 S CA 1.575 59.796 58.200 0.036 0.000 1.018 67 S CB -0.237 62.991 63.200 0.047 0.000 0.876 67 S HN 0.325 nan 8.310 nan 0.000 0.448 68 I N 0.836 121.454 120.570 0.081 0.000 3.001 68 I HA -0.037 4.138 4.170 0.007 0.000 0.268 68 I C 1.623 177.830 176.117 0.151 0.000 1.267 68 I CA 0.643 62.009 61.300 0.110 0.000 1.472 68 I CB -0.206 37.950 38.000 0.260 0.000 1.089 68 I HN 0.276 nan 8.210 nan 0.000 0.468 69 I N 0.151 120.786 120.570 0.108 0.000 2.429 69 I HA -0.142 4.032 4.170 0.007 0.000 0.247 69 I C 2.320 178.470 176.117 0.055 0.000 1.099 69 I CA 0.955 62.325 61.300 0.117 0.000 1.422 69 I CB -0.247 37.814 38.000 0.102 0.000 1.112 69 I HN 0.223 nan 8.210 nan 0.000 0.430 70 S N 0.160 115.864 115.700 0.007 0.000 2.805 70 S HA -0.027 4.447 4.470 0.007 0.000 0.230 70 S C 1.406 175.934 174.600 -0.121 0.000 0.968 70 S CA 0.474 58.653 58.200 -0.035 0.000 0.976 70 S CB -0.268 62.916 63.200 -0.026 0.000 0.787 70 S HN 0.462 nan 8.310 nan 0.000 0.533 71 M N -1.046 118.432 119.600 -0.205 0.000 2.296 71 M HA 0.437 4.921 4.480 0.007 0.000 0.291 71 M C -0.070 175.782 176.300 -0.746 0.000 1.013 71 M CA 0.422 55.421 55.300 -0.502 0.000 1.089 71 M CB 0.638 32.828 32.600 -0.683 0.000 1.677 71 M HN 0.438 nan 8.290 nan 0.000 0.584 72 F N -1.020 118.877 119.950 -0.088 0.000 2.871 72 F HA 0.239 4.770 4.527 0.006 0.000 0.344 72 F C 0.371 176.164 175.800 -0.011 0.000 1.078 72 F CA -0.772 57.192 58.000 -0.060 0.000 1.149 72 F CB 0.569 39.530 39.000 -0.066 0.000 1.087 72 F HN -0.073 nan 8.300 nan 0.000 0.557 73 D N 1.484 121.961 120.400 0.128 0.000 2.351 73 D HA 0.144 4.788 4.640 0.007 0.000 0.251 73 D C 0.935 177.268 176.300 0.054 0.000 1.137 73 D CA 0.361 54.420 54.000 0.097 0.000 0.879 73 D CB 1.040 41.885 40.800 0.076 0.000 1.181 73 D HN 0.240 nan 8.370 nan 0.000 0.448 74 R N 2.222 122.758 120.500 0.060 0.000 2.279 74 R HA 0.116 4.460 4.340 0.007 0.000 0.195 74 R C 0.708 177.027 176.300 0.032 0.000 0.905 74 R CA 0.041 56.163 56.100 0.038 0.000 1.044 74 R CB 0.810 31.137 30.300 0.044 0.000 1.056 74 R HN 0.470 nan 8.270 nan 0.000 0.535 75 E N 1.391 121.616 120.200 0.043 0.000 2.394 75 E HA 0.024 4.378 4.350 0.007 0.000 0.191 75 E C -0.335 176.285 176.600 0.033 0.000 1.044 75 E CA -0.266 56.157 56.400 0.038 0.000 0.939 75 E CB 0.118 29.847 29.700 0.047 0.000 1.089 75 E HN 0.107 nan 8.360 nan 0.000 0.456 76 N N 2.509 121.226 118.700 0.027 0.000 2.644 76 N HA -0.214 4.530 4.740 0.007 0.000 0.248 76 N C 0.853 176.380 175.510 0.028 0.000 1.150 76 N CA 1.217 54.280 53.050 0.022 0.000 0.727 76 N CB -0.431 38.065 38.487 0.015 0.000 1.091 76 N HN 0.243 nan 8.380 nan 0.000 0.556 77 K N -0.144 120.279 120.400 0.038 0.000 2.410 77 K HA 0.379 4.703 4.320 0.007 0.000 0.200 77 K C 0.784 177.411 176.600 0.045 0.000 1.023 77 K CA 0.758 57.069 56.287 0.041 0.000 1.149 77 K CB -0.587 31.942 32.500 0.049 0.000 0.859 77 K HN 0.547 nan 8.250 nan 0.000 0.514 78 A N -0.175 122.671 122.820 0.044 0.000 2.798 78 A HA -0.140 4.184 4.320 0.007 0.000 0.282 78 A C 0.559 178.178 177.584 0.058 0.000 1.464 78 A CA 1.172 53.237 52.037 0.046 0.000 0.844 78 A CB -1.919 17.103 19.000 0.037 0.000 1.006 78 A HN 0.800 nan 8.150 nan 0.000 0.577 79 G N -3.099 105.745 108.800 0.074 0.000 2.827 79 G HA2 0.703 4.667 3.960 0.007 0.000 0.296 79 G HA3 0.703 4.667 3.960 0.007 0.000 0.296 79 G C -1.079 173.901 174.900 0.134 0.000 1.362 79 G CA 0.062 45.218 45.100 0.093 0.000 0.809 79 G HN 1.190 nan 8.290 nan 0.000 0.522 80 V N 1.390 121.409 119.914 0.175 0.000 2.760 80 V HA 0.439 4.563 4.120 0.007 0.000 0.309 80 V C -0.696 175.611 176.094 0.355 0.000 1.077 80 V CA -1.029 61.424 62.300 0.255 0.000 0.910 80 V CB 1.844 33.859 31.823 0.320 0.000 1.008 80 V HN 0.926 nan 8.190 nan 0.000 0.424 81 N N 3.042 121.923 118.700 0.302 0.000 2.485 81 N HA 0.273 5.017 4.740 0.007 0.000 0.280 81 N C 1.011 176.494 175.510 -0.045 0.000 1.205 81 N CA -0.601 52.614 53.050 0.274 0.000 0.959 81 N CB 1.779 40.364 38.487 0.164 0.000 1.206 81 N HN 0.520 nan 8.380 nan 0.000 0.545 82 F N 1.688 121.086 119.950 -0.919 0.000 2.115 82 F HA -0.283 4.248 4.527 0.006 0.000 0.300 82 F C 2.177 177.833 175.800 -0.240 0.000 1.092 82 F CA 2.073 59.464 58.000 -1.015 0.000 1.245 82 F CB -0.273 38.319 39.000 -0.679 0.000 0.995 82 F HN 0.510 nan 8.300 nan 0.000 0.481 83 S N -0.285 115.444 115.700 0.048 0.000 2.399 83 S HA -0.216 4.258 4.470 0.007 0.000 0.231 83 S C 1.634 176.218 174.600 -0.025 0.000 1.022 83 S CA 1.695 59.928 58.200 0.055 0.000 0.983 83 S CB -0.439 62.820 63.200 0.099 0.000 0.803 83 S HN 0.603 nan 8.310 nan 0.000 0.480 84 E N -0.194 120.017 120.200 0.018 0.000 2.307 84 E HA 0.189 4.543 4.350 0.007 0.000 0.195 84 E C 1.467 178.070 176.600 0.005 0.000 0.975 84 E CA -0.059 56.370 56.400 0.049 0.000 0.878 84 E CB -0.113 29.667 29.700 0.134 0.000 0.845 84 E HN 0.462 nan 8.360 nan 0.000 0.488 85 F N 1.696 121.575 119.950 -0.118 0.000 2.134 85 F HA -0.235 4.296 4.527 0.006 0.000 0.299 85 F C 2.540 178.229 175.800 -0.184 0.000 1.097 85 F CA 1.793 59.747 58.000 -0.077 0.000 1.264 85 F CB -0.545 38.516 39.000 0.101 0.000 1.001 85 F HN -0.054 nan 8.300 nan 0.000 0.479 86 T N -0.751 113.597 114.554 -0.344 0.000 2.721 86 T HA -0.205 4.149 4.350 0.007 0.000 0.268 86 T C 2.162 176.696 174.700 -0.277 0.000 1.038 86 T CA 1.941 63.813 62.100 -0.379 0.000 1.145 86 T CB -1.092 67.548 68.868 -0.379 0.000 0.858 86 T HN 0.414 nan 8.240 nan 0.000 0.459 87 G N 0.255 108.843 108.800 -0.353 0.000 2.394 87 G HA2 -0.047 3.917 3.960 0.007 0.000 0.214 87 G HA3 -0.047 3.917 3.960 0.007 0.000 0.214 87 G C 1.700 176.059 174.900 -0.902 0.000 1.176 87 G CA 0.862 45.642 45.100 -0.534 0.000 0.786 87 G HN 0.497 nan 8.290 nan 0.000 0.533 88 V N 0.088 119.436 119.914 -0.944 0.000 2.219 88 V HA -0.238 3.886 4.120 0.007 0.000 0.248 88 V C 2.287 178.170 176.094 -0.353 0.000 1.053 88 V CA 2.105 64.000 62.300 -0.675 0.000 1.009 88 V CB -1.011 30.588 31.823 -0.373 0.000 0.636 88 V HN 0.647 nan 8.190 nan 0.000 0.445 89 W N 1.113 121.974 121.300 -0.732 0.000 2.296 89 W HA -0.292 4.371 4.660 0.006 0.000 0.296 89 W C 2.561 178.953 176.519 -0.212 0.000 1.220 89 W CA 2.489 59.546 57.345 -0.479 0.000 1.223 89 W CB -0.055 29.056 29.460 -0.581 0.000 1.139 89 W HN 0.133 nan 8.180 nan 0.000 0.534 90 K N -1.195 119.236 120.400 0.052 0.000 2.167 90 K HA -0.217 4.107 4.320 0.007 0.000 0.203 90 K C 1.996 178.538 176.600 -0.096 0.000 1.052 90 K CA 1.197 57.454 56.287 -0.050 0.000 0.956 90 K CB -0.701 31.875 32.500 0.126 0.000 0.735 90 K HN 0.243 nan 8.250 nan 0.000 0.451 91 Y N 1.871 122.061 120.300 -0.183 0.000 2.060 91 Y HA -0.259 4.295 4.550 0.007 0.000 0.276 91 Y C 1.957 177.892 175.900 0.057 0.000 1.127 91 Y CA 1.508 59.604 58.100 -0.007 0.000 1.104 91 Y CB -0.356 38.196 38.460 0.152 0.000 0.983 91 Y HN -0.044 nan 8.280 nan 0.000 0.483 92 I N 0.011 120.658 120.570 0.127 0.000 2.290 92 I HA -0.376 3.798 4.170 0.007 0.000 0.253 92 I C 2.153 178.274 176.117 0.007 0.000 1.112 92 I CA 2.125 63.492 61.300 0.112 0.000 1.377 92 I CB -1.825 36.193 38.000 0.031 0.000 1.060 92 I HN 0.346 nan 8.210 nan 0.000 0.428 93 T N 0.112 114.505 114.554 -0.268 0.000 2.732 93 T HA -0.119 4.236 4.350 0.007 0.000 0.261 93 T C 1.539 176.149 174.700 -0.149 0.000 1.040 93 T CA 1.299 63.198 62.100 -0.334 0.000 1.145 93 T CB -0.250 68.190 68.868 -0.712 0.000 0.866 93 T HN 0.206 nan 8.240 nan 0.000 0.427 94 D N 0.168 120.459 120.400 -0.183 0.000 2.190 94 D HA -0.092 4.552 4.640 0.007 0.000 0.200 94 D C 1.585 177.823 176.300 -0.104 0.000 0.992 94 D CA 0.905 54.797 54.000 -0.180 0.000 0.854 94 D CB -0.226 40.402 40.800 -0.286 0.000 0.936 94 D HN 0.560 nan 8.370 nan 0.000 0.462 95 W N 0.870 122.155 121.300 -0.026 0.000 2.407 95 W HA -0.087 4.578 4.660 0.008 0.000 0.305 95 W C 2.648 179.401 176.519 0.391 0.000 1.196 95 W CA 0.325 57.769 57.345 0.165 0.000 1.311 95 W CB -0.163 29.351 29.460 0.090 0.000 1.135 95 W HN -0.013 nan 8.180 nan 0.000 0.514 96 Q N 0.063 120.153 119.800 0.482 0.000 2.152 96 Q HA -0.233 4.111 4.340 0.007 0.000 0.206 96 Q C 1.902 178.013 176.000 0.185 0.000 0.985 96 Q CA 1.436 57.322 55.803 0.138 0.000 0.863 96 Q CB -0.401 28.257 28.738 -0.134 0.000 0.904 96 Q HN 0.321 nan 8.270 nan 0.000 0.422 97 N N -0.289 118.501 118.700 0.151 0.000 2.106 97 N HA -0.119 4.625 4.740 0.007 0.000 0.188 97 N C 1.898 177.535 175.510 0.211 0.000 1.029 97 N CA 1.146 54.266 53.050 0.118 0.000 0.848 97 N CB -0.215 38.298 38.487 0.045 0.000 1.007 97 N HN 0.062 nan 8.380 nan 0.000 0.423 98 V N 1.352 121.471 119.914 0.342 0.000 2.287 98 V HA -0.230 3.894 4.120 0.007 0.000 0.248 98 V C 2.083 178.526 176.094 0.581 0.000 1.053 98 V CA 1.439 64.052 62.300 0.522 0.000 1.027 98 V CB -0.742 31.485 31.823 0.673 0.000 0.646 98 V HN 0.144 nan 8.190 nan 0.000 0.447 99 F N 1.003 121.241 119.950 0.481 0.000 2.091 99 F HA -0.221 4.310 4.527 0.007 0.000 0.299 99 F C 2.651 178.514 175.800 0.105 0.000 1.103 99 F CA 1.968 60.137 58.000 0.282 0.000 1.228 99 F CB -0.226 38.998 39.000 0.373 0.000 0.984 99 F HN -0.037 nan 8.300 nan 0.000 0.477 100 R N -0.786 119.851 120.500 0.227 0.000 2.066 100 R HA -0.124 4.221 4.340 0.007 0.000 0.232 100 R C 2.137 178.401 176.300 -0.060 0.000 1.131 100 R CA 1.854 57.986 56.100 0.053 0.000 0.955 100 R CB -1.076 29.259 30.300 0.059 0.000 0.851 100 R HN 0.236 nan 8.270 nan 0.000 0.432 101 T N 0.286 114.805 114.554 -0.057 0.000 2.685 101 T HA -0.215 4.139 4.350 0.007 0.000 0.268 101 T C 1.397 175.860 174.700 -0.395 0.000 1.034 101 T CA 1.687 63.641 62.100 -0.242 0.000 1.149 101 T CB -0.281 68.396 68.868 -0.319 0.000 0.860 101 T HN 0.336 nan 8.240 nan 0.000 0.449 102 Y N 0.216 120.439 120.300 -0.127 0.000 2.476 102 Y HA 0.185 4.739 4.550 0.007 0.000 0.283 102 Y C 1.241 176.973 175.900 -0.281 0.000 1.109 102 Y CA -0.226 57.757 58.100 -0.196 0.000 1.246 102 Y CB 0.262 38.599 38.460 -0.206 0.000 1.068 102 Y HN 0.038 nan 8.280 nan 0.000 0.552 103 D N 0.876 121.118 120.400 -0.264 0.000 2.541 103 D HA 0.029 4.673 4.640 0.007 0.000 0.231 103 D C 0.936 177.138 176.300 -0.163 0.000 1.163 103 D CA 0.247 54.074 54.000 -0.289 0.000 1.077 103 D CB 0.096 40.647 40.800 -0.415 0.000 1.110 103 D HN 0.220 nan 8.370 nan 0.000 0.499 104 R N 0.875 121.299 120.500 -0.127 0.000 2.093 104 R HA -0.052 4.292 4.340 0.007 0.000 0.224 104 R C 1.131 177.388 176.300 -0.073 0.000 1.101 104 R CA 1.293 57.336 56.100 -0.096 0.000 0.979 104 R CB -0.012 30.238 30.300 -0.083 0.000 0.877 104 R HN 0.352 nan 8.270 nan 0.000 0.441 105 D N 0.118 120.476 120.400 -0.071 0.000 2.371 105 D HA -0.096 4.548 4.640 0.007 0.000 0.234 105 D C -0.162 176.112 176.300 -0.043 0.000 1.049 105 D CA 0.085 54.054 54.000 -0.051 0.000 0.907 105 D CB -0.368 40.403 40.800 -0.047 0.000 0.891 105 D HN 0.030 nan 8.370 nan 0.000 0.531 106 N N -0.407 118.261 118.700 -0.052 0.000 2.693 106 N HA -0.236 4.508 4.740 0.007 0.000 0.249 106 N C 0.747 176.250 175.510 -0.012 0.000 1.119 106 N CA 1.099 54.129 53.050 -0.033 0.000 0.717 106 N CB -1.847 36.627 38.487 -0.022 0.000 1.071 106 N HN 0.550 nan 8.380 nan 0.000 0.555 107 S N -1.495 114.194 115.700 -0.019 0.000 2.515 107 S HA 0.192 4.667 4.470 0.007 0.000 0.231 107 S C 1.691 176.315 174.600 0.040 0.000 0.987 107 S CA 1.176 59.379 58.200 0.005 0.000 0.936 107 S CB 0.190 63.386 63.200 -0.007 0.000 0.766 107 S HN 1.015 nan 8.310 nan 0.000 0.528 108 G N 0.306 109.139 108.800 0.055 0.000 2.176 108 G HA2 -0.249 3.715 3.960 0.007 0.000 0.253 108 G HA3 -0.249 3.715 3.960 0.007 0.000 0.253 108 G C -0.110 174.950 174.900 0.266 0.000 0.979 108 G CA 0.535 45.724 45.100 0.148 0.000 0.641 108 G HN 0.548 nan 8.290 nan 0.000 0.530 109 M N -0.675 118.991 119.600 0.110 0.000 2.622 109 M HA 0.578 5.062 4.480 0.007 0.000 0.276 109 M C -0.804 175.397 176.300 -0.166 0.000 1.265 109 M CA -0.791 54.572 55.300 0.105 0.000 0.850 109 M CB 2.454 35.121 32.600 0.110 0.000 1.720 109 M HN -0.021 nan 8.290 nan 0.000 0.465 110 I N 2.375 122.807 120.570 -0.229 0.000 2.306 110 I HA 0.183 4.357 4.170 0.007 0.000 0.288 110 I C -0.391 175.625 176.117 -0.168 0.000 1.036 110 I CA -0.719 60.383 61.300 -0.329 0.000 1.221 110 I CB 0.594 38.258 38.000 -0.561 0.000 1.385 110 I HN 0.624 nan 8.210 nan 0.000 0.472 111 D N 6.441 126.760 120.400 -0.134 0.000 2.393 111 D HA 0.015 4.659 4.640 0.007 0.000 0.246 111 D C 1.057 177.299 176.300 -0.096 0.000 1.275 111 D CA -0.389 53.560 54.000 -0.086 0.000 0.979 111 D CB 0.906 41.667 40.800 -0.065 0.000 1.101 111 D HN 0.170 nan 8.370 nan 0.000 0.505 112 K N 0.343 120.704 120.400 -0.066 0.000 2.001 112 K HA -0.233 4.091 4.320 0.007 0.000 0.214 112 K C 1.663 178.192 176.600 -0.119 0.000 1.050 112 K CA 1.617 57.865 56.287 -0.066 0.000 0.934 112 K CB -0.640 31.845 32.500 -0.025 0.000 0.718 112 K HN 0.560 nan 8.250 nan 0.000 0.443 113 N N 0.169 118.810 118.700 -0.097 0.000 2.309 113 N HA -0.121 4.623 4.740 0.007 0.000 0.182 113 N C 1.538 176.968 175.510 -0.134 0.000 1.018 113 N CA 0.710 53.695 53.050 -0.108 0.000 0.876 113 N CB 0.084 38.533 38.487 -0.064 0.000 0.972 113 N HN 0.338 nan 8.380 nan 0.000 0.434 114 E N 0.525 120.644 120.200 -0.134 0.000 2.152 114 E HA -0.141 4.213 4.350 0.007 0.000 0.192 114 E C 1.868 178.340 176.600 -0.214 0.000 0.983 114 E CA 0.430 56.750 56.400 -0.133 0.000 0.818 114 E CB 0.085 29.695 29.700 -0.151 0.000 0.758 114 E HN 0.271 nan 8.360 nan 0.000 0.467 115 L N 1.510 122.578 121.223 -0.257 0.000 2.056 115 L HA -0.146 4.198 4.340 0.007 0.000 0.207 115 L C 2.265 178.856 176.870 -0.464 0.000 1.078 115 L CA 1.628 56.289 54.840 -0.298 0.000 0.749 115 L CB -0.109 41.832 42.059 -0.198 0.000 0.901 115 L HN -0.106 nan 8.230 nan 0.000 0.433 116 K N -1.081 118.978 120.400 -0.568 0.000 2.044 116 K HA -0.259 4.065 4.320 0.007 0.000 0.210 116 K C 2.261 178.657 176.600 -0.340 0.000 1.049 116 K CA 1.728 57.621 56.287 -0.655 0.000 0.927 116 K CB -0.132 32.142 32.500 -0.377 0.000 0.713 116 K HN 0.323 nan 8.250 nan 0.000 0.443 117 Q N -0.148 119.507 119.800 -0.241 0.000 2.119 117 Q HA -0.057 4.287 4.340 0.007 0.000 0.201 117 Q C 1.893 177.657 176.000 -0.392 0.000 0.972 117 Q CA 1.527 57.248 55.803 -0.137 0.000 0.847 117 Q CB -0.089 28.679 28.738 0.049 0.000 0.903 117 Q HN 0.415 nan 8.270 nan 0.000 0.433 118 A N 0.335 122.703 122.820 -0.754 0.000 1.855 118 A HA -0.108 4.216 4.320 0.007 0.000 0.215 118 A C 2.216 179.149 177.584 -1.085 0.000 1.191 118 A CA 1.056 52.219 52.037 -1.457 0.000 0.613 118 A CB -0.663 17.795 19.000 -0.903 0.000 0.829 118 A HN 0.354 nan 8.150 nan 0.000 0.442 119 L N -0.819 120.001 121.223 -0.672 0.000 2.072 119 L HA -0.104 4.240 4.340 0.007 0.000 0.205 119 L C 2.858 179.586 176.870 -0.237 0.000 1.079 119 L CA 1.269 55.784 54.840 -0.542 0.000 0.752 119 L CB -0.512 41.353 42.059 -0.323 0.000 0.906 119 L HN 0.491 nan 8.230 nan 0.000 0.436 120 S N 0.490 116.096 115.700 -0.157 0.000 2.387 120 S HA -0.201 4.273 4.470 0.007 0.000 0.230 120 S C 2.065 176.656 174.600 -0.016 0.000 1.035 120 S CA 1.589 59.778 58.200 -0.018 0.000 1.014 120 S CB -0.562 62.627 63.200 -0.019 0.000 0.836 120 S HN 0.544 nan 8.310 nan 0.000 0.466 121 G N 0.063 108.778 108.800 -0.142 0.000 2.450 121 G HA2 -0.147 3.817 3.960 0.007 0.000 0.220 121 G HA3 -0.147 3.817 3.960 0.007 0.000 0.220 121 G C 0.982 175.990 174.900 0.180 0.000 1.130 121 G CA 0.660 45.755 45.100 -0.008 0.000 0.760 121 G HN 0.676 nan 8.290 nan 0.000 0.557 122 F N 0.884 120.914 119.950 0.134 0.000 2.693 122 F HA 0.315 4.846 4.527 0.006 0.000 0.303 122 F C 1.880 177.730 175.800 0.082 0.000 1.143 122 F CA -0.167 57.915 58.000 0.138 0.000 1.389 122 F CB 0.193 39.335 39.000 0.237 0.000 1.060 122 F HN 0.223 nan 8.300 nan 0.000 0.535 123 G N 0.168 109.094 108.800 0.211 0.000 2.198 123 G HA2 -0.346 3.618 3.960 0.007 0.000 0.260 123 G HA3 -0.346 3.618 3.960 0.007 0.000 0.260 123 G C -0.150 174.781 174.900 0.052 0.000 1.025 123 G CA -0.378 44.782 45.100 0.100 0.000 0.769 123 G HN 0.404 nan 8.290 nan 0.000 0.507 124 Y N 0.093 120.427 120.300 0.057 0.000 2.379 124 Y HA 0.446 5.000 4.550 0.007 0.000 0.337 124 Y C 1.604 177.502 175.900 -0.004 0.000 1.238 124 Y CA 0.302 58.416 58.100 0.023 0.000 1.405 124 Y CB 0.705 39.184 38.460 0.032 0.000 1.310 124 Y HN 0.363 nan 8.280 nan 0.000 0.569 125 R N 3.353 123.928 120.500 0.125 0.000 2.494 125 R HA 0.527 4.871 4.340 0.007 0.000 0.284 125 R C -1.897 174.396 176.300 -0.012 0.000 1.525 125 R CA -0.378 55.749 56.100 0.045 0.000 1.460 125 R CB 0.028 30.327 30.300 -0.002 0.000 1.134 125 R HN 0.477 nan 8.270 nan 0.000 0.592 126 L N 0.860 122.081 121.223 -0.004 0.000 2.319 126 L HA 0.553 4.897 4.340 0.007 0.000 0.267 126 L C 0.768 177.568 176.870 -0.116 0.000 1.011 126 L CA -1.210 53.537 54.840 -0.155 0.000 0.818 126 L CB 2.065 43.961 42.059 -0.272 0.000 1.316 126 L HN 0.578 nan 8.230 nan 0.000 0.432 127 S N -1.458 114.144 115.700 -0.163 0.000 2.640 127 S HA 0.050 4.524 4.470 0.007 0.000 0.262 127 S C 0.449 175.000 174.600 -0.083 0.000 1.232 127 S CA -0.227 57.927 58.200 -0.078 0.000 0.988 127 S CB 1.156 64.324 63.200 -0.054 0.000 1.034 127 S HN 0.751 nan 8.310 nan 0.000 0.569 128 D N -0.720 119.691 120.400 0.018 0.000 2.162 128 D HA -0.093 4.552 4.640 0.007 0.000 0.205 128 D C 1.878 178.218 176.300 0.067 0.000 0.964 128 D CA 0.863 54.925 54.000 0.103 0.000 0.847 128 D CB -0.355 40.495 40.800 0.085 0.000 0.988 128 D HN 0.616 nan 8.370 nan 0.000 0.480 129 Q N -0.378 119.440 119.800 0.031 0.000 2.170 129 Q HA -0.163 4.181 4.340 0.007 0.000 0.203 129 Q C 2.101 178.102 176.000 0.002 0.000 0.976 129 Q CA 0.773 56.588 55.803 0.020 0.000 0.858 129 Q CB -0.474 28.275 28.738 0.019 0.000 0.907 129 Q HN 0.364 nan 8.270 nan 0.000 0.433 130 F N 1.161 121.011 119.950 -0.167 0.000 2.186 130 F HA -0.207 4.324 4.527 0.007 0.000 0.299 130 F C 2.064 177.763 175.800 -0.168 0.000 1.090 130 F CA 1.577 59.458 58.000 -0.198 0.000 1.307 130 F CB -0.255 38.575 39.000 -0.283 0.000 1.019 130 F HN 0.215 nan 8.300 nan 0.000 0.489 131 H N 0.262 119.317 119.070 -0.025 0.000 2.387 131 H HA -0.160 4.400 4.556 0.007 0.000 0.299 131 H C 1.879 177.107 175.328 -0.167 0.000 1.099 131 H CA 1.583 57.564 56.048 -0.111 0.000 1.315 131 H CB -0.728 29.026 29.762 -0.013 0.000 1.380 131 H HN 0.400 nan 8.280 nan 0.000 0.513 132 D N 0.784 121.170 120.400 -0.023 0.000 2.092 132 D HA -0.138 4.506 4.640 0.007 0.000 0.193 132 D C 2.289 178.511 176.300 -0.130 0.000 0.994 132 D CA 0.743 54.710 54.000 -0.056 0.000 0.828 132 D CB 0.040 40.819 40.800 -0.036 0.000 0.963 132 D HN 0.209 nan 8.370 nan 0.000 0.450 133 I N 1.347 121.781 120.570 -0.228 0.000 2.163 133 I HA -0.218 3.956 4.170 0.007 0.000 0.243 133 I C 2.705 178.640 176.117 -0.302 0.000 1.085 133 I CA 0.735 61.872 61.300 -0.270 0.000 1.347 133 I CB -1.178 36.636 38.000 -0.309 0.000 1.044 133 I HN 0.071 nan 8.210 nan 0.000 0.408 134 L N 0.225 121.166 121.223 -0.470 0.000 1.994 134 L HA -0.235 4.109 4.340 0.007 0.000 0.208 134 L C 2.578 179.486 176.870 0.063 0.000 1.071 134 L CA 1.450 56.169 54.840 -0.201 0.000 0.745 134 L CB -0.141 41.730 42.059 -0.313 0.000 0.892 134 L HN 0.056 nan 8.230 nan 0.000 0.431 135 I N -0.243 120.324 120.570 -0.004 0.000 2.127 135 I HA -0.300 3.874 4.170 0.007 0.000 0.241 135 I C 2.730 178.856 176.117 0.015 0.000 1.075 135 I CA 1.294 62.619 61.300 0.042 0.000 1.334 135 I CB -1.633 36.374 38.000 0.012 0.000 1.040 135 I HN 0.416 nan 8.210 nan 0.000 0.405 136 R N 1.111 121.586 120.500 -0.042 0.000 2.113 136 R HA -0.213 4.131 4.340 0.007 0.000 0.244 136 R C 2.146 178.387 176.300 -0.100 0.000 1.142 136 R CA 1.535 57.597 56.100 -0.064 0.000 0.953 136 R CB -0.222 30.031 30.300 -0.079 0.000 0.860 136 R HN 0.271 nan 8.270 nan 0.000 0.438 137 K N -0.832 119.476 120.400 -0.154 0.000 2.155 137 K HA -0.066 4.258 4.320 0.007 0.000 0.203 137 K C 1.754 178.057 176.600 -0.496 0.000 1.052 137 K CA 1.072 57.148 56.287 -0.353 0.000 0.948 137 K CB -0.002 32.200 32.500 -0.496 0.000 0.728 137 K HN 0.182 nan 8.250 nan 0.000 0.448 138 F N 0.151 120.060 119.950 -0.068 0.000 2.720 138 F HA 0.078 4.609 4.527 0.006 0.000 0.301 138 F C 0.644 176.416 175.800 -0.047 0.000 1.103 138 F CA -0.582 57.383 58.000 -0.058 0.000 1.291 138 F CB 0.321 39.285 39.000 -0.060 0.000 1.086 138 F HN -0.181 nan 8.300 nan 0.000 0.592 139 D N 1.341 121.793 120.400 0.087 0.000 2.540 139 D HA 0.003 4.647 4.640 0.007 0.000 0.237 139 D C 1.563 177.869 176.300 0.010 0.000 1.181 139 D CA 0.314 54.342 54.000 0.046 0.000 1.119 139 D CB 0.125 40.941 40.800 0.027 0.000 1.119 139 D HN 0.139 nan 8.370 nan 0.000 0.498 140 R N 1.207 121.714 120.500 0.012 0.000 2.117 140 R HA -0.191 4.153 4.340 0.007 0.000 0.243 140 R C 1.860 178.157 176.300 -0.005 0.000 1.143 140 R CA 1.541 57.636 56.100 -0.009 0.000 0.968 140 R CB 0.133 30.425 30.300 -0.012 0.000 0.863 140 R HN 0.503 nan 8.270 nan 0.000 0.444 141 Q N -1.126 118.677 119.800 0.005 0.000 2.245 141 Q HA 0.046 4.390 4.340 0.007 0.000 0.201 141 Q C 0.440 176.445 176.000 0.008 0.000 0.955 141 Q CA 0.633 56.443 55.803 0.012 0.000 0.870 141 Q CB 0.565 29.317 28.738 0.024 0.000 0.945 141 Q HN 0.509 nan 8.270 nan 0.000 0.461 142 G N 1.313 110.115 108.800 0.004 0.000 2.422 142 G HA2 -0.253 3.711 3.960 0.007 0.000 0.290 142 G HA3 -0.253 3.711 3.960 0.007 0.000 0.290 142 G C 0.144 175.047 174.900 0.005 0.000 1.059 142 G CA 0.051 45.151 45.100 -0.001 0.000 1.242 142 G HN 0.136 nan 8.290 nan 0.000 0.520 143 R N -0.312 120.194 120.500 0.009 0.000 2.538 143 R HA 0.306 4.650 4.340 0.007 0.000 0.372 143 R C 1.862 178.168 176.300 0.010 0.000 0.950 143 R CA 0.861 56.970 56.100 0.014 0.000 1.168 143 R CB 0.370 30.686 30.300 0.026 0.000 1.542 143 R HN 1.641 nan 8.270 nan 0.000 0.536 144 G N 1.458 110.260 108.800 0.004 0.000 2.257 144 G HA2 -0.353 3.611 3.960 0.007 0.000 0.267 144 G HA3 -0.353 3.611 3.960 0.007 0.000 0.267 144 G C 0.168 175.066 174.900 -0.002 0.000 0.984 144 G CA 1.086 46.185 45.100 -0.002 0.000 0.626 144 G HN 0.418 nan 8.290 nan 0.000 0.540 145 Q N -0.831 118.973 119.800 0.006 0.000 2.687 145 Q HA 0.734 5.078 4.340 0.007 0.000 0.305 145 Q C -0.536 175.482 176.000 0.030 0.000 1.006 145 Q CA -0.941 54.864 55.803 0.004 0.000 0.763 145 Q CB 1.427 30.161 28.738 -0.006 0.000 1.506 145 Q HN 0.678 nan 8.270 nan 0.000 0.459 146 I N -1.252 119.342 120.570 0.041 0.000 2.441 146 I HA 0.837 5.011 4.170 0.007 0.000 0.295 146 I C -0.215 175.995 176.117 0.154 0.000 0.994 146 I CA -0.866 60.488 61.300 0.090 0.000 1.144 146 I CB 1.557 39.632 38.000 0.124 0.000 1.314 146 I HN 0.672 nan 8.210 nan 0.000 0.445 147 A N 4.364 127.265 122.820 0.134 0.000 2.251 147 A HA 0.397 4.721 4.320 0.007 0.000 0.278 147 A C 0.718 178.379 177.584 0.128 0.000 1.206 147 A CA -0.045 52.081 52.037 0.149 0.000 0.822 147 A CB -0.109 18.911 19.000 0.033 0.000 1.187 147 A HN 0.860 nan 8.150 nan 0.000 0.504 148 F N 0.655 120.393 119.950 -0.353 0.000 2.113 148 F HA -0.125 4.406 4.527 0.007 0.000 0.297 148 F C 1.987 177.562 175.800 -0.375 0.000 1.103 148 F CA 2.398 59.958 58.000 -0.734 0.000 1.248 148 F CB -0.260 38.096 39.000 -1.073 0.000 0.999 148 F HN 0.639 nan 8.300 nan 0.000 0.475 149 D N -1.011 118.989 120.400 -0.667 0.000 2.264 149 D HA -0.173 4.471 4.640 0.007 0.000 0.208 149 D C 1.236 177.151 176.300 -0.642 0.000 0.966 149 D CA 1.336 54.694 54.000 -1.069 0.000 0.864 149 D CB -0.834 38.937 40.800 -1.715 0.000 0.933 149 D HN 0.329 nan 8.370 nan 0.000 0.499 150 D N -0.922 119.261 120.400 -0.361 0.000 2.366 150 D HA 0.006 4.650 4.640 0.007 0.000 0.205 150 D C 1.390 177.584 176.300 -0.178 0.000 1.022 150 D CA -0.101 53.787 54.000 -0.186 0.000 0.868 150 D CB -0.387 40.392 40.800 -0.034 0.000 0.953 150 D HN 0.150 nan 8.370 nan 0.000 0.514 151 F N 2.029 121.787 119.950 -0.320 0.000 2.171 151 F HA -0.104 4.427 4.527 0.007 0.000 0.300 151 F C 1.893 177.343 175.800 -0.584 0.000 1.090 151 F CA 0.988 58.799 58.000 -0.315 0.000 1.293 151 F CB -0.231 38.738 39.000 -0.052 0.000 1.013 151 F HN -0.167 nan 8.300 nan 0.000 0.486 152 I N -0.235 119.839 120.570 -0.827 0.000 2.113 152 I HA -0.306 3.868 4.170 0.007 0.000 0.238 152 I C 2.533 178.230 176.117 -0.701 0.000 1.070 152 I CA 1.161 61.789 61.300 -1.120 0.000 1.332 152 I CB -0.897 36.523 38.000 -0.966 0.000 1.044 152 I HN 0.080 nan 8.210 nan 0.000 0.402 153 Q N 0.922 120.445 119.800 -0.462 0.000 2.096 153 Q HA -0.209 4.135 4.340 0.007 0.000 0.208 153 Q C 2.352 178.007 176.000 -0.575 0.000 0.993 153 Q CA 2.182 57.790 55.803 -0.325 0.000 0.862 153 Q CB -0.847 27.811 28.738 -0.133 0.000 0.915 153 Q HN 0.678 nan 8.270 nan 0.000 0.416 154 G N -0.332 107.908 108.800 -0.933 0.000 2.422 154 G HA2 -0.233 3.731 3.960 0.007 0.000 0.218 154 G HA3 -0.233 3.731 3.960 0.007 0.000 0.218 154 G C 1.628 176.087 174.900 -0.735 0.000 1.146 154 G CA 1.050 45.296 45.100 -1.423 0.000 0.769 154 G HN 0.401 nan 8.290 nan 0.000 0.547 155 C N -0.037 118.900 119.300 -0.603 0.000 2.485 155 C HA 0.260 4.725 4.460 0.007 0.000 0.278 155 C C 2.756 177.692 174.990 -0.089 0.000 1.356 155 C CA -0.153 58.677 59.018 -0.314 0.000 1.747 155 C CB -0.837 26.692 27.740 -0.353 0.000 2.001 155 C HN 0.450 nan 8.230 nan 0.000 0.501 156 I N 0.785 121.269 120.570 -0.144 0.000 2.072 156 I HA -0.201 3.973 4.170 0.007 0.000 0.235 156 I C 2.481 178.605 176.117 0.012 0.000 1.058 156 I CA 1.618 62.915 61.300 -0.005 0.000 1.320 156 I CB -0.764 37.227 38.000 -0.016 0.000 1.047 156 I HN 0.071 nan 8.210 nan 0.000 0.397 157 V N 1.024 120.917 119.914 -0.035 0.000 2.380 157 V HA -0.316 3.808 4.120 0.007 0.000 0.251 157 V C 2.349 178.504 176.094 0.101 0.000 1.063 157 V CA 1.784 64.122 62.300 0.062 0.000 1.055 157 V CB -0.563 31.345 31.823 0.142 0.000 0.657 157 V HN 0.410 nan 8.190 nan 0.000 0.455 158 L N -0.326 120.935 121.223 0.063 0.000 2.093 158 L HA -0.190 4.154 4.340 0.007 0.000 0.208 158 L C 2.712 179.729 176.870 0.245 0.000 1.085 158 L CA 1.779 56.711 54.840 0.153 0.000 0.755 158 L CB -0.377 41.725 42.059 0.071 0.000 0.904 158 L HN 0.440 nan 8.230 nan 0.000 0.435 159 Q N 0.576 120.512 119.800 0.228 0.000 2.020 159 Q HA -0.245 4.099 4.340 0.007 0.000 0.202 159 Q C 2.207 178.289 176.000 0.136 0.000 0.982 159 Q CA 1.698 57.625 55.803 0.206 0.000 0.838 159 Q CB -0.134 28.702 28.738 0.163 0.000 0.899 159 Q HN 0.496 nan 8.270 nan 0.000 0.423 160 R N 0.106 120.677 120.500 0.118 0.000 2.097 160 R HA -0.146 4.198 4.340 0.007 0.000 0.236 160 R C 2.682 179.067 176.300 0.142 0.000 1.135 160 R CA 1.735 57.901 56.100 0.111 0.000 0.934 160 R CB -0.692 29.675 30.300 0.112 0.000 0.846 160 R HN 0.287 nan 8.270 nan 0.000 0.431 161 L N 0.269 121.585 121.223 0.154 0.000 2.043 161 L HA -0.224 4.120 4.340 0.007 0.000 0.212 161 L C 2.457 179.429 176.870 0.171 0.000 1.075 161 L CA 1.650 56.584 54.840 0.157 0.000 0.752 161 L CB -0.740 41.403 42.059 0.141 0.000 0.891 161 L HN 0.330 nan 8.230 nan 0.000 0.432 162 T N -1.398 113.247 114.554 0.151 0.000 2.777 162 T HA -0.158 4.196 4.350 0.007 0.000 0.266 162 T C 1.458 176.257 174.700 0.167 0.000 1.040 162 T CA 1.196 63.374 62.100 0.130 0.000 1.141 162 T CB -0.205 68.705 68.868 0.070 0.000 0.868 162 T HN 0.294 nan 8.240 nan 0.000 0.444 163 D N 1.248 121.725 120.400 0.128 0.000 2.087 163 D HA -0.083 4.561 4.640 0.007 0.000 0.192 163 D C 2.222 178.618 176.300 0.159 0.000 0.993 163 D CA 0.832 54.899 54.000 0.111 0.000 0.828 163 D CB -0.309 40.534 40.800 0.072 0.000 0.968 163 D HN 0.190 nan 8.370 nan 0.000 0.448 164 I N 0.684 121.368 120.570 0.189 0.000 2.113 164 I HA -0.277 3.897 4.170 0.007 0.000 0.242 164 I C 2.455 178.769 176.117 0.329 0.000 1.064 164 I CA 0.964 62.417 61.300 0.256 0.000 1.320 164 I CB -1.413 36.739 38.000 0.252 0.000 1.028 164 I HN -0.000 nan 8.210 nan 0.000 0.406 165 F N 2.000 122.037 119.950 0.144 0.000 2.120 165 F HA -0.265 4.266 4.527 0.006 0.000 0.300 165 F C 2.817 178.706 175.800 0.148 0.000 1.095 165 F CA 1.841 59.914 58.000 0.123 0.000 1.249 165 F CB -0.274 38.756 39.000 0.049 0.000 0.995 165 F HN -0.046 nan 8.300 nan 0.000 0.480 166 R N -0.317 120.338 120.500 0.260 0.000 2.092 166 R HA -0.147 4.197 4.340 0.007 0.000 0.231 166 R C 2.361 178.682 176.300 0.035 0.000 1.119 166 R CA 1.391 57.574 56.100 0.138 0.000 0.970 166 R CB -0.417 29.965 30.300 0.136 0.000 0.864 166 R HN 0.283 nan 8.270 nan 0.000 0.440 167 R N -0.133 120.398 120.500 0.051 0.000 2.120 167 R HA -0.162 4.182 4.340 0.007 0.000 0.234 167 R C 1.303 177.517 176.300 -0.144 0.000 1.123 167 R CA 1.498 57.572 56.100 -0.043 0.000 0.975 167 R CB -0.177 30.093 30.300 -0.049 0.000 0.866 167 R HN 0.245 nan 8.270 nan 0.000 0.446 168 Y N 0.068 120.299 120.300 -0.116 0.000 2.231 168 Y HA -0.005 4.549 4.550 0.006 0.000 0.294 168 Y C 0.858 176.647 175.900 -0.184 0.000 1.120 168 Y CA 0.873 58.884 58.100 -0.147 0.000 1.141 168 Y CB -0.033 38.321 38.460 -0.176 0.000 1.022 168 Y HN 0.070 nan 8.280 nan 0.000 0.523 169 D N 0.702 121.015 120.400 -0.146 0.000 2.606 169 D HA -0.049 4.595 4.640 0.007 0.000 0.234 169 D C 1.225 177.498 176.300 -0.045 0.000 1.140 169 D CA 0.577 54.489 54.000 -0.148 0.000 1.182 169 D CB 0.067 40.725 40.800 -0.236 0.000 1.130 169 D HN 0.413 nan 8.370 nan 0.000 0.485 170 T N -0.408 114.130 114.554 -0.027 0.000 2.674 170 T HA -0.259 4.095 4.350 0.007 0.000 0.265 170 T C 1.345 176.045 174.700 -0.000 0.000 1.039 170 T CA 1.259 63.347 62.100 -0.019 0.000 1.150 170 T CB -0.227 68.628 68.868 -0.021 0.000 0.864 170 T HN 0.359 nan 8.240 nan 0.000 0.427 171 D N 1.372 121.780 120.400 0.013 0.000 2.352 171 D HA -0.071 4.573 4.640 0.007 0.000 0.232 171 D C 0.407 176.732 176.300 0.040 0.000 1.055 171 D CA 0.031 54.046 54.000 0.024 0.000 0.891 171 D CB -0.982 39.834 40.800 0.027 0.000 0.897 171 D HN 0.670 nan 8.370 nan 0.000 0.529 172 Q N -0.150 119.675 119.800 0.043 0.000 2.447 172 Q HA -0.184 4.160 4.340 0.007 0.000 0.348 172 Q C -0.301 175.760 176.000 0.101 0.000 1.421 172 Q CA 0.550 56.392 55.803 0.066 0.000 0.978 172 Q CB -0.830 27.939 28.738 0.052 0.000 1.191 172 Q HN 0.304 nan 8.270 nan 0.000 0.371 173 D N -0.962 119.522 120.400 0.141 0.000 2.197 173 D HA 0.063 4.707 4.640 0.007 0.000 0.212 173 D C 1.637 178.083 176.300 0.244 0.000 0.963 173 D CA 1.703 55.829 54.000 0.209 0.000 0.864 173 D CB 0.139 41.113 40.800 0.291 0.000 1.009 173 D HN 0.653 nan 8.370 nan 0.000 0.479 174 G N -0.547 108.422 108.800 0.281 0.000 2.253 174 G HA2 -0.193 3.771 3.960 0.007 0.000 0.209 174 G HA3 -0.193 3.771 3.960 0.007 0.000 0.209 174 G C -0.300 174.798 174.900 0.331 0.000 0.997 174 G CA -0.159 45.105 45.100 0.274 0.000 0.640 174 G HN 0.131 nan 8.290 nan 0.000 0.496 175 W N 1.217 122.671 121.300 0.257 0.000 2.512 175 W HA 0.736 5.400 4.660 0.007 0.000 0.335 175 W C 0.453 176.999 176.519 0.044 0.000 1.088 175 W CA -0.768 56.703 57.345 0.211 0.000 1.236 175 W CB 0.994 30.517 29.460 0.104 0.000 1.307 175 W HN 0.355 nan 8.180 nan 0.000 0.567 176 I N -0.552 120.164 120.570 0.243 0.000 2.957 176 I HA 0.577 4.751 4.170 0.007 0.000 0.310 176 I C -0.894 175.303 176.117 0.134 0.000 1.063 176 I CA -1.523 59.785 61.300 0.014 0.000 1.033 176 I CB 1.991 39.819 38.000 -0.287 0.000 1.230 176 I HN 0.417 nan 8.210 nan 0.000 0.447 177 Q N 2.689 122.535 119.800 0.076 0.000 2.320 177 Q HA 0.718 5.062 4.340 0.007 0.000 0.268 177 Q C -1.545 174.483 176.000 0.046 0.000 1.023 177 Q CA -0.754 55.094 55.803 0.076 0.000 0.744 177 Q CB 1.976 30.754 28.738 0.066 0.000 1.246 177 Q HN 0.832 nan 8.270 nan 0.000 0.462 178 V N 0.551 120.478 119.914 0.023 0.000 3.001 178 V HA 0.840 4.964 4.120 0.007 0.000 0.314 178 V C -0.146 175.973 176.094 0.040 0.000 1.099 178 V CA -0.680 61.619 62.300 -0.002 0.000 0.989 178 V CB 1.665 33.424 31.823 -0.107 0.000 1.040 178 V HN 0.779 nan 8.190 nan 0.000 0.434 179 S N 1.977 117.715 115.700 0.063 0.000 2.693 179 S HA 0.592 5.066 4.470 0.007 0.000 0.276 179 S C -0.301 174.377 174.600 0.130 0.000 1.192 179 S CA -0.447 57.810 58.200 0.095 0.000 0.994 179 S CB 0.852 64.115 63.200 0.105 0.000 1.012 179 S HN 1.143 nan 8.310 nan 0.000 0.550 180 Y N 0.973 121.292 120.300 0.031 0.000 2.652 180 Y HA 0.115 4.668 4.550 0.006 0.000 0.344 180 Y C 1.576 177.524 175.900 0.081 0.000 1.254 180 Y CA 1.658 59.791 58.100 0.054 0.000 1.480 180 Y CB 0.203 38.677 38.460 0.023 0.000 1.345 180 Y HN 1.178 nan 8.280 nan 0.000 0.617 181 E N 0.610 120.513 120.200 -0.495 0.000 4.458 181 E HA -0.531 3.823 4.350 0.007 0.000 0.172 181 E C 1.719 178.255 176.600 -0.106 0.000 1.192 181 E CA 1.689 57.927 56.400 -0.269 0.000 2.456 181 E CB -1.346 28.338 29.700 -0.027 0.000 1.755 181 E HN 0.916 nan 8.360 nan 0.000 0.473 182 Q N -0.417 119.381 119.800 -0.004 0.000 2.133 182 Q HA -0.265 4.079 4.340 0.007 0.000 0.208 182 Q C 1.949 177.931 176.000 -0.030 0.000 0.991 182 Q CA 2.407 58.225 55.803 0.025 0.000 0.867 182 Q CB -0.333 28.442 28.738 0.061 0.000 0.911 182 Q HN 0.613 nan 8.270 nan 0.000 0.417 183 Y N 0.578 120.780 120.300 -0.163 0.000 2.089 183 Y HA -0.244 4.310 4.550 0.007 0.000 0.282 183 Y C 1.792 177.571 175.900 -0.201 0.000 1.139 183 Y CA 2.071 60.066 58.100 -0.175 0.000 1.123 183 Y CB -0.425 37.947 38.460 -0.147 0.000 0.980 183 Y HN 0.116 nan 8.280 nan 0.000 0.493 184 L N 0.040 121.090 121.223 -0.288 0.000 2.083 184 L HA -0.198 4.146 4.340 0.007 0.000 0.209 184 L C 2.472 179.119 176.870 -0.370 0.000 1.083 184 L CA 1.599 56.206 54.840 -0.388 0.000 0.752 184 L CB -1.107 40.755 42.059 -0.328 0.000 0.899 184 L HN 0.345 nan 8.230 nan 0.000 0.433 185 S N -0.925 114.626 115.700 -0.248 0.000 2.603 185 S HA -0.010 4.464 4.470 0.007 0.000 0.229 185 S C 1.486 175.985 174.600 -0.168 0.000 0.972 185 S CA 0.567 58.660 58.200 -0.178 0.000 0.935 185 S CB -0.330 62.858 63.200 -0.020 0.000 0.769 185 S HN 0.434 nan 8.310 nan 0.000 0.536 186 M N 1.642 121.098 119.600 -0.240 0.000 2.549 186 M HA 0.278 4.762 4.480 0.007 0.000 0.273 186 M C -0.855 175.261 176.300 -0.306 0.000 1.213 186 M CA -0.052 55.164 55.300 -0.140 0.000 0.976 186 M CB 0.841 33.371 32.600 -0.115 0.000 1.457 186 M HN 0.056 nan 8.290 nan 0.000 0.485 187 V N 1.605 121.131 119.914 -0.646 0.000 2.328 187 V HA 0.465 4.589 4.120 0.007 0.000 0.278 187 V C -0.680 174.869 176.094 -0.910 0.000 1.021 187 V CA -0.139 61.806 62.300 -0.592 0.000 0.838 187 V CB 0.331 31.869 31.823 -0.475 0.000 0.999 187 V HN 0.195 nan 8.190 nan 0.000 0.447 188 F N 0.000 119.933 119.950 -0.028 0.000 2.286 188 F HA 0.000 4.530 4.527 0.005 0.000 0.279 188 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 188 F CB 0.000 39.001 39.000 0.001 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574