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 3q12_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMLIIETLPL LRQQIRRWRQ EGKRIALVPT MGNLHEGHMT LVDEAKTRAD DATA SEQUENCE VVVVTIFVNP LQFERPDDLA HYPRTLQEDC EKLTRHGADL VFAPAAADIY DATA SEQUENCE PAGLEKQTYV DVPALSTILE GASRPGHFRG VSTIVSKLFN LIQPDVACFG DATA SEQUENCE EKDYQQLALI RKMVADMGYD INIVGVPTVR AKDGLALSSR NGYLTEEERQ DATA SEQUENCE IAPQLSKIMW ALAEKMALGE RQIDALLEEA AAQLLRVGFT PDELFIRDAE DATA SEQUENCE TLQPLTVDSQ QAVILMAAWL GKARLIDNQL VDLRH 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.626 177.584 0.071 0.000 1.274 0 A CA 0.000 52.068 52.037 0.051 0.000 0.836 0 A CB 0.000 19.033 19.000 0.055 0.000 0.831 1 M N 1.692 121.332 119.600 0.066 0.000 2.239 1 M HA 0.469 5.043 4.480 0.157 0.000 0.348 1 M C -0.827 175.520 176.300 0.079 0.000 1.239 1 M CA 0.327 55.677 55.300 0.084 0.000 1.114 1 M CB 0.273 32.916 32.600 0.072 0.000 1.641 1 M HN 0.375 nan 8.290 nan 0.000 0.453 2 L N 5.936 127.218 121.223 0.100 0.000 2.360 2 L HA 0.527 4.961 4.340 0.157 0.000 0.271 2 L C -0.641 176.273 176.870 0.073 0.000 1.057 2 L CA -0.650 54.232 54.840 0.071 0.000 0.803 2 L CB 1.427 43.519 42.059 0.054 0.000 1.207 2 L HN 0.678 nan 8.230 nan 0.000 0.445 3 I N 3.228 123.830 120.570 0.053 0.000 2.436 3 I HA 0.455 4.719 4.170 0.157 0.000 0.289 3 I C -0.637 175.514 176.117 0.058 0.000 1.010 3 I CA -0.242 61.093 61.300 0.059 0.000 1.098 3 I CB 1.974 39.999 38.000 0.042 0.000 1.266 3 I HN 0.401 nan 8.210 nan 0.000 0.434 4 I N 5.486 126.118 120.570 0.103 0.000 2.533 4 I HA 0.280 4.544 4.170 0.157 0.000 0.290 4 I C 0.116 176.344 176.117 0.186 0.000 1.056 4 I CA -0.279 61.097 61.300 0.127 0.000 1.057 4 I CB 2.407 40.480 38.000 0.122 0.000 1.240 4 I HN 0.599 nan 8.210 nan 0.000 0.423 5 E N 1.485 121.751 120.200 0.111 0.000 2.290 5 E HA 0.025 4.469 4.350 0.157 0.000 0.197 5 E C 0.498 177.177 176.600 0.132 0.000 0.948 5 E CA 0.271 56.701 56.400 0.050 0.000 0.895 5 E CB 0.461 30.157 29.700 -0.007 0.000 0.865 5 E HN 0.720 nan 8.360 nan 0.000 0.486 6 T N -1.523 113.117 114.554 0.143 0.000 2.928 6 T HA 0.255 4.700 4.350 0.157 0.000 0.284 6 T C 0.934 175.721 174.700 0.146 0.000 1.008 6 T CA -0.675 61.493 62.100 0.113 0.000 1.057 6 T CB 1.262 70.154 68.868 0.040 0.000 1.018 6 T HN -0.178 nan 8.240 nan 0.000 0.493 7 L N 2.529 123.812 121.223 0.099 0.000 2.046 7 L HA 0.145 4.580 4.340 0.157 0.000 0.208 7 L C -0.583 176.253 176.870 -0.057 0.000 1.077 7 L CA 1.622 56.468 54.840 0.010 0.000 0.747 7 L CB -1.641 40.422 42.059 0.007 0.000 0.896 7 L HN 0.578 nan 8.230 nan 0.000 0.432 8 P HA -0.134 nan 4.420 nan 0.000 0.217 8 P C 2.050 179.310 177.300 -0.067 0.000 1.150 8 P CA 1.279 64.350 63.100 -0.049 0.000 0.832 8 P CB 0.061 31.742 31.700 -0.031 0.000 0.787 9 L N -1.628 119.563 121.223 -0.054 0.000 2.093 9 L HA -0.128 4.306 4.340 0.157 0.000 0.208 9 L C 2.356 179.153 176.870 -0.122 0.000 1.085 9 L CA 0.763 55.560 54.840 -0.071 0.000 0.755 9 L CB -0.940 41.096 42.059 -0.038 0.000 0.904 9 L HN -0.005 nan 8.230 nan 0.000 0.435 10 L N -0.192 120.941 121.223 -0.150 0.000 2.017 10 L HA -0.181 4.254 4.340 0.157 0.000 0.208 10 L C 2.788 179.510 176.870 -0.245 0.000 1.073 10 L CA 1.716 56.392 54.840 -0.273 0.000 0.745 10 L CB -0.545 41.179 42.059 -0.560 0.000 0.894 10 L HN 0.090 nan 8.230 nan 0.000 0.432 11 R N -0.192 120.193 120.500 -0.192 0.000 2.096 11 R HA -0.143 4.292 4.340 0.157 0.000 0.235 11 R C 2.205 178.424 176.300 -0.136 0.000 1.127 11 R CA 1.575 57.589 56.100 -0.145 0.000 0.968 11 R CB -0.812 29.424 30.300 -0.105 0.000 0.861 11 R HN 0.634 nan 8.270 nan 0.000 0.440 12 Q N 0.143 119.861 119.800 -0.137 0.000 2.061 12 Q HA -0.244 4.190 4.340 0.157 0.000 0.204 12 Q C 2.129 178.006 176.000 -0.205 0.000 0.984 12 Q CA 1.807 57.526 55.803 -0.140 0.000 0.846 12 Q CB -0.115 28.549 28.738 -0.123 0.000 0.902 12 Q HN 0.189 nan 8.270 nan 0.000 0.421 13 Q N 0.409 120.036 119.800 -0.289 0.000 2.083 13 Q HA -0.110 4.324 4.340 0.157 0.000 0.198 13 Q C 1.865 177.545 176.000 -0.532 0.000 0.969 13 Q CA 1.129 56.628 55.803 -0.506 0.000 0.838 13 Q CB -0.005 28.360 28.738 -0.621 0.000 0.900 13 Q HN 0.285 nan 8.270 nan 0.000 0.436 14 I N 0.468 120.863 120.570 -0.291 0.000 2.226 14 I HA -0.253 4.011 4.170 0.157 0.000 0.245 14 I C 2.165 178.274 176.117 -0.013 0.000 1.100 14 I CA 1.482 62.744 61.300 -0.063 0.000 1.374 14 I CB -1.004 36.976 38.000 -0.033 0.000 1.057 14 I HN 0.297 nan 8.210 nan 0.000 0.413 15 R N 0.173 120.633 120.500 -0.066 0.000 2.091 15 R HA -0.208 4.226 4.340 0.157 0.000 0.238 15 R C 2.392 178.681 176.300 -0.018 0.000 1.136 15 R CA 1.370 57.451 56.100 -0.031 0.000 0.959 15 R CB -0.399 29.873 30.300 -0.047 0.000 0.856 15 R HN 0.152 nan 8.270 nan 0.000 0.437 16 R N 0.350 120.802 120.500 -0.081 0.000 2.081 16 R HA -0.146 4.288 4.340 0.157 0.000 0.235 16 R C 1.749 178.096 176.300 0.077 0.000 1.131 16 R CA 1.500 57.563 56.100 -0.060 0.000 0.960 16 R CB -0.465 29.735 30.300 -0.166 0.000 0.856 16 R HN 0.299 nan 8.270 nan 0.000 0.436 17 W N 0.776 122.064 121.300 -0.020 0.000 2.388 17 W HA -0.056 4.696 4.660 0.153 0.000 0.294 17 W C 1.831 178.340 176.519 -0.017 0.000 1.212 17 W CA 0.682 58.016 57.345 -0.018 0.000 1.271 17 W CB -0.482 28.966 29.460 -0.021 0.000 1.126 17 W HN 0.106 nan 8.180 nan 0.000 0.535 18 R N 0.128 120.758 120.500 0.216 0.000 2.115 18 R HA -0.120 4.315 4.340 0.157 0.000 0.230 18 R C 1.931 178.278 176.300 0.078 0.000 1.111 18 R CA 0.917 57.085 56.100 0.113 0.000 0.976 18 R CB -1.117 29.230 30.300 0.078 0.000 0.870 18 R HN 0.381 nan 8.270 nan 0.000 0.445 19 Q N 0.914 120.758 119.800 0.073 0.000 2.224 19 Q HA -0.116 4.318 4.340 0.157 0.000 0.203 19 Q C 0.869 176.902 176.000 0.056 0.000 0.970 19 Q CA 1.212 57.045 55.803 0.049 0.000 0.865 19 Q CB 0.194 28.951 28.738 0.033 0.000 0.922 19 Q HN 0.428 nan 8.270 nan 0.000 0.445 20 E N -1.152 119.102 120.200 0.089 0.000 2.502 20 E HA 0.027 4.471 4.350 0.157 0.000 0.194 20 E C 0.647 177.278 176.600 0.052 0.000 1.062 20 E CA 0.327 56.776 56.400 0.083 0.000 0.867 20 E CB 0.237 30.020 29.700 0.138 0.000 0.888 20 E HN 0.558 nan 8.360 nan 0.000 0.510 21 G N 2.241 111.068 108.800 0.045 0.000 2.147 21 G HA2 -0.319 3.735 3.960 0.157 0.000 0.244 21 G HA3 -0.319 3.735 3.960 0.157 0.000 0.244 21 G C -0.067 174.833 174.900 0.000 0.000 1.005 21 G CA 0.124 45.236 45.100 0.020 0.000 0.713 21 G HN 0.154 nan 8.290 nan 0.000 0.515 22 K N 0.162 120.563 120.400 0.002 0.000 2.218 22 K HA 0.436 4.851 4.320 0.157 0.000 0.276 22 K C 0.852 177.410 176.600 -0.070 0.000 1.022 22 K CA -0.501 55.744 56.287 -0.071 0.000 0.946 22 K CB 0.881 33.275 32.500 -0.177 0.000 1.000 22 K HN 0.233 nan 8.250 nan 0.000 0.468 23 R N 2.398 122.842 120.500 -0.094 0.000 2.390 23 R HA 0.329 4.764 4.340 0.157 0.000 0.291 23 R C -0.155 176.065 176.300 -0.133 0.000 1.070 23 R CA -0.248 55.800 56.100 -0.086 0.000 1.014 23 R CB 0.551 30.808 30.300 -0.072 0.000 1.007 23 R HN 0.464 nan 8.270 nan 0.000 0.466 24 I N 2.073 122.582 120.570 -0.101 0.000 2.406 24 I HA 0.373 4.638 4.170 0.157 0.000 0.290 24 I C -0.127 175.940 176.117 -0.082 0.000 0.999 24 I CA -0.713 60.518 61.300 -0.115 0.000 1.124 24 I CB 2.005 39.984 38.000 -0.036 0.000 1.289 24 I HN 0.606 nan 8.210 nan 0.000 0.441 25 A N 6.575 129.340 122.820 -0.091 0.000 2.324 25 A HA 0.800 5.215 4.320 0.157 0.000 0.330 25 A C -1.135 176.424 177.584 -0.042 0.000 1.165 25 A CA -0.468 51.529 52.037 -0.066 0.000 0.813 25 A CB 1.441 20.400 19.000 -0.069 0.000 1.197 25 A HN 0.587 nan 8.150 nan 0.000 0.484 26 L N 2.579 123.781 121.223 -0.034 0.000 2.346 26 L HA 0.729 5.163 4.340 0.157 0.000 0.276 26 L C -1.114 175.703 176.870 -0.088 0.000 1.006 26 L CA -0.299 54.534 54.840 -0.011 0.000 0.817 26 L CB 2.098 44.192 42.059 0.058 0.000 1.272 26 L HN 0.361 nan 8.230 nan 0.000 0.421 27 V N 6.248 126.116 119.914 -0.077 0.000 2.340 27 V HA 0.445 4.659 4.120 0.157 0.000 0.277 27 V C -2.337 173.701 176.094 -0.093 0.000 1.017 27 V CA -1.236 60.978 62.300 -0.143 0.000 0.820 27 V CB 1.262 33.039 31.823 -0.077 0.000 1.028 27 V HN 0.707 nan 8.190 nan 0.000 0.436 28 P HA 0.456 nan 4.420 nan 0.000 0.280 28 P C -0.202 177.125 177.300 0.045 0.000 1.244 28 P CA 0.121 63.221 63.100 -0.001 0.000 0.784 28 P CB 1.160 32.898 31.700 0.064 0.000 0.913 29 T N -0.536 114.056 114.554 0.063 0.000 2.841 29 T HA 0.519 4.964 4.350 0.157 0.000 0.296 29 T C 0.210 174.946 174.700 0.061 0.000 1.166 29 T CA -0.807 61.324 62.100 0.053 0.000 1.007 29 T CB 1.040 69.841 68.868 -0.112 0.000 1.253 29 T HN 0.141 nan 8.240 nan 0.000 0.511 30 M N 1.518 121.161 119.600 0.073 0.000 2.560 30 M HA 0.375 4.949 4.480 0.157 0.000 0.297 30 M C 1.157 177.525 176.300 0.113 0.000 1.201 30 M CA 0.068 55.408 55.300 0.067 0.000 0.973 30 M CB -0.169 32.433 32.600 0.003 0.000 1.401 30 M HN 1.245 nan 8.290 nan 0.000 0.497 31 G N 1.869 110.664 108.800 -0.009 0.000 2.750 31 G HA2 -0.298 3.757 3.960 0.157 0.000 0.228 31 G HA3 -0.298 3.757 3.960 0.157 0.000 0.228 31 G C 0.097 174.981 174.900 -0.027 0.000 1.367 31 G CA -0.013 45.059 45.100 -0.046 0.000 0.871 31 G HN 0.763 nan 8.290 nan 0.000 0.560 32 N N -1.346 117.340 118.700 -0.025 0.000 2.696 32 N HA -0.175 4.659 4.740 0.157 0.000 0.256 32 N C 0.282 175.784 175.510 -0.013 0.000 1.031 32 N CA 0.654 53.700 53.050 -0.008 0.000 0.730 32 N CB -1.034 37.447 38.487 -0.010 0.000 0.894 32 N HN 0.768 nan 8.380 nan 0.000 0.544 33 L N 1.648 122.805 121.223 -0.111 0.000 2.397 33 L HA 0.270 4.704 4.340 0.157 0.000 0.271 33 L C 0.996 177.913 176.870 0.079 0.000 1.148 33 L CA -0.229 54.493 54.840 -0.196 0.000 0.825 33 L CB 0.621 42.518 42.059 -0.271 0.000 1.117 33 L HN 0.407 nan 8.230 nan 0.000 0.456 34 H N -0.791 118.502 119.070 0.372 0.000 3.024 34 H HA 0.375 5.025 4.556 0.158 0.000 0.305 34 H C 0.193 175.582 175.328 0.103 0.000 1.506 34 H CA -1.032 55.119 56.048 0.171 0.000 1.324 34 H CB 0.417 30.248 29.762 0.116 0.000 1.925 34 H HN 0.401 nan 8.280 nan 0.000 0.661 35 E N 0.035 120.413 120.200 0.295 0.000 2.160 35 E HA -0.067 4.377 4.350 0.157 0.000 0.195 35 E C 2.157 178.848 176.600 0.152 0.000 0.991 35 E CA 1.577 58.067 56.400 0.149 0.000 0.810 35 E CB -0.487 29.276 29.700 0.104 0.000 0.742 35 E HN 0.783 nan 8.360 nan 0.000 0.466 36 G N 0.274 109.290 108.800 0.359 0.000 2.418 36 G HA2 -0.296 3.759 3.960 0.157 0.000 0.217 36 G HA3 -0.296 3.759 3.960 0.157 0.000 0.217 36 G C 1.005 175.896 174.900 -0.015 0.000 1.158 36 G CA 1.105 46.307 45.100 0.171 0.000 0.771 36 G HN 0.344 nan 8.290 nan 0.000 0.545 37 H N -0.256 118.762 119.070 -0.087 0.000 2.352 37 H HA -0.027 4.623 4.556 0.156 0.000 0.299 37 H C 2.736 177.978 175.328 -0.143 0.000 1.097 37 H CA 1.561 57.507 56.048 -0.170 0.000 1.311 37 H CB -0.006 29.582 29.762 -0.290 0.000 1.377 37 H HN 0.174 nan 8.280 nan 0.000 0.504 38 M N 0.297 119.853 119.600 -0.074 0.000 2.213 38 M HA -0.121 4.453 4.480 0.157 0.000 0.263 38 M C 2.451 178.644 176.300 -0.177 0.000 1.062 38 M CA 1.666 56.779 55.300 -0.312 0.000 1.105 38 M CB -1.170 31.005 32.600 -0.708 0.000 1.385 38 M HN 0.479 nan 8.290 nan 0.000 0.417 39 T N -1.369 113.147 114.554 -0.064 0.000 2.904 39 T HA -0.015 4.429 4.350 0.157 0.000 0.267 39 T C 1.993 176.696 174.700 0.004 0.000 1.059 39 T CA 0.679 62.775 62.100 -0.006 0.000 1.137 39 T CB -0.461 68.419 68.868 0.021 0.000 0.879 39 T HN 0.327 nan 8.240 nan 0.000 0.467 40 L N 0.739 121.963 121.223 0.001 0.000 2.046 40 L HA -0.042 4.392 4.340 0.157 0.000 0.208 40 L C 2.979 179.846 176.870 -0.005 0.000 1.077 40 L CA 1.013 55.854 54.840 0.002 0.000 0.747 40 L CB -0.581 41.481 42.059 0.006 0.000 0.896 40 L HN 0.178 nan 8.230 nan 0.000 0.432 41 V N -0.358 119.552 119.914 -0.006 0.000 2.343 41 V HA -0.282 3.933 4.120 0.157 0.000 0.247 41 V C 2.112 178.220 176.094 0.025 0.000 1.051 41 V CA 1.856 64.159 62.300 0.005 0.000 1.036 41 V CB -0.566 31.266 31.823 0.014 0.000 0.654 41 V HN 0.435 nan 8.190 nan 0.000 0.451 42 D N -0.162 120.263 120.400 0.042 0.000 2.123 42 D HA -0.200 4.535 4.640 0.157 0.000 0.196 42 D C 2.171 178.489 176.300 0.030 0.000 0.992 42 D CA 1.650 55.687 54.000 0.061 0.000 0.833 42 D CB -0.162 40.686 40.800 0.080 0.000 0.954 42 D HN 0.544 nan 8.370 nan 0.000 0.455 43 E N 1.050 121.262 120.200 0.020 0.000 2.072 43 E HA -0.090 4.355 4.350 0.157 0.000 0.191 43 E C 1.915 178.514 176.600 -0.002 0.000 0.985 43 E CA 1.473 57.880 56.400 0.012 0.000 0.801 43 E CB -0.348 29.360 29.700 0.013 0.000 0.750 43 E HN 0.140 nan 8.360 nan 0.000 0.452 44 A N 1.223 124.037 122.820 -0.011 0.000 1.908 44 A HA -0.222 4.193 4.320 0.157 0.000 0.218 44 A C 2.092 179.657 177.584 -0.031 0.000 1.181 44 A CA 1.756 53.777 52.037 -0.027 0.000 0.627 44 A CB -0.564 18.414 19.000 -0.037 0.000 0.818 44 A HN 0.134 nan 8.150 nan 0.000 0.445 45 K N -0.431 119.957 120.400 -0.020 0.000 2.160 45 K HA -0.166 4.249 4.320 0.157 0.000 0.206 45 K C 2.028 178.612 176.600 -0.027 0.000 1.047 45 K CA 1.913 58.186 56.287 -0.024 0.000 0.930 45 K CB -0.656 31.843 32.500 -0.002 0.000 0.720 45 K HN 0.774 nan 8.250 nan 0.000 0.450 46 T N -2.415 112.129 114.554 -0.016 0.000 3.113 46 T HA 0.087 4.531 4.350 0.157 0.000 0.256 46 T C 1.532 176.218 174.700 -0.022 0.000 1.131 46 T CA 0.198 62.289 62.100 -0.015 0.000 1.074 46 T CB 0.128 68.994 68.868 -0.005 0.000 0.944 46 T HN 0.160 nan 8.240 nan 0.000 0.516 47 R N 0.193 120.675 120.500 -0.030 0.000 2.476 47 R HA 0.684 5.118 4.340 0.157 0.000 0.276 47 R C 0.380 176.651 176.300 -0.048 0.000 0.941 47 R CA 0.224 56.304 56.100 -0.033 0.000 1.088 47 R CB 1.002 31.285 30.300 -0.027 0.000 1.216 47 R HN 0.437 nan 8.270 nan 0.000 0.533 48 A N -0.218 122.564 122.820 -0.063 0.000 2.581 48 A HA 0.304 4.718 4.320 0.157 0.000 0.290 48 A C -0.778 176.740 177.584 -0.111 0.000 1.119 48 A CA -0.761 51.223 52.037 -0.087 0.000 0.670 48 A CB 1.075 20.014 19.000 -0.101 0.000 1.280 48 A HN -0.063 nan 8.150 nan 0.000 0.425 49 D N -0.603 119.709 120.400 -0.146 0.000 2.162 49 D HA 0.084 4.818 4.640 0.157 0.000 0.203 49 D C 0.886 177.031 176.300 -0.258 0.000 0.967 49 D CA 2.390 56.283 54.000 -0.179 0.000 0.840 49 D CB 0.051 40.739 40.800 -0.185 0.000 0.972 49 D HN 0.709 nan 8.370 nan 0.000 0.482 50 V N -1.473 118.227 119.914 -0.358 0.000 2.789 50 V HA 0.625 4.840 4.120 0.157 0.000 0.311 50 V C -0.425 175.472 176.094 -0.329 0.000 1.073 50 V CA -1.005 60.998 62.300 -0.495 0.000 0.921 50 V CB 2.527 33.681 31.823 -1.114 0.000 1.009 50 V HN -0.249 nan 8.190 nan 0.000 0.426 51 V N 4.084 123.867 119.914 -0.218 0.000 2.409 51 V HA 0.531 4.745 4.120 0.157 0.000 0.291 51 V C -0.100 175.982 176.094 -0.019 0.000 1.020 51 V CA -0.528 61.715 62.300 -0.095 0.000 0.848 51 V CB 1.694 33.488 31.823 -0.048 0.000 0.990 51 V HN 0.797 nan 8.190 nan 0.000 0.430 52 V N 5.827 125.759 119.914 0.031 0.000 2.370 52 V HA 0.440 4.655 4.120 0.157 0.000 0.279 52 V C -0.073 176.071 176.094 0.084 0.000 1.029 52 V CA -0.502 61.867 62.300 0.116 0.000 0.870 52 V CB 1.727 33.647 31.823 0.161 0.000 0.984 52 V HN 0.619 nan 8.190 nan 0.000 0.451 53 V N 4.394 124.366 119.914 0.096 0.000 2.398 53 V HA 0.510 4.724 4.120 0.157 0.000 0.286 53 V C 0.460 176.618 176.094 0.106 0.000 1.026 53 V CA -0.463 61.877 62.300 0.066 0.000 0.868 53 V CB 1.979 33.823 31.823 0.035 0.000 0.982 53 V HN 1.001 nan 8.190 nan 0.000 0.443 54 T N 3.027 117.643 114.554 0.105 0.000 2.875 54 T HA 0.785 5.230 4.350 0.157 0.000 0.284 54 T C -0.588 174.145 174.700 0.056 0.000 0.995 54 T CA -0.524 61.653 62.100 0.129 0.000 1.060 54 T CB 1.267 70.254 68.868 0.198 0.000 0.967 54 T HN 0.397 nan 8.240 nan 0.000 0.476 55 I N 3.326 123.907 120.570 0.020 0.000 2.448 55 I HA 0.523 4.787 4.170 0.157 0.000 0.281 55 I C -1.376 174.790 176.117 0.082 0.000 1.027 55 I CA -0.734 60.577 61.300 0.019 0.000 1.111 55 I CB 1.299 39.290 38.000 -0.015 0.000 1.236 55 I HN 0.669 nan 8.210 nan 0.000 0.452 56 F N 6.876 126.777 119.950 -0.083 0.000 2.689 56 F HA 0.392 5.011 4.527 0.154 0.000 0.332 56 F C -1.062 174.718 175.800 -0.033 0.000 1.209 56 F CA -0.721 57.225 58.000 -0.089 0.000 1.028 56 F CB 1.335 40.259 39.000 -0.127 0.000 1.291 56 F HN -0.015 nan 8.300 nan 0.000 0.500 57 V N 5.440 125.046 119.914 -0.513 0.000 2.381 57 V HA 0.092 4.306 4.120 0.157 0.000 0.257 57 V C 0.090 175.647 176.094 -0.896 0.000 1.057 57 V CA -0.252 61.727 62.300 -0.535 0.000 1.013 57 V CB 0.123 31.712 31.823 -0.391 0.000 1.069 57 V HN 0.641 nan 8.190 nan 0.000 0.484 58 N N 8.676 127.066 118.700 -0.518 0.000 2.415 58 N HA 0.265 5.099 4.740 0.157 0.000 0.246 58 N C -1.133 174.405 175.510 0.047 0.000 1.078 58 N CA -2.124 50.715 53.050 -0.351 0.000 0.942 58 N CB 1.526 40.046 38.487 0.055 0.000 1.140 58 N HN 0.227 nan 8.380 nan 0.000 0.501 59 P HA -0.136 nan 4.420 nan 0.000 0.222 59 P C 1.396 178.755 177.300 0.098 0.000 1.147 59 P CA 0.370 63.491 63.100 0.035 0.000 0.790 59 P CB 0.380 32.056 31.700 -0.041 0.000 0.780 60 L N 0.750 121.997 121.223 0.041 0.000 2.265 60 L HA -0.133 4.302 4.340 0.157 0.000 0.215 60 L C 2.220 179.089 176.870 -0.001 0.000 1.117 60 L CA 1.797 56.611 54.840 -0.044 0.000 0.782 60 L CB -1.191 40.806 42.059 -0.105 0.000 0.914 60 L HN 0.074 nan 8.230 nan 0.000 0.441 61 Q N -2.546 117.277 119.800 0.038 0.000 2.319 61 Q HA 0.038 4.472 4.340 0.157 0.000 0.202 61 Q C -0.281 175.668 176.000 -0.084 0.000 0.896 61 Q CA -0.068 55.679 55.803 -0.093 0.000 0.942 61 Q CB -0.129 28.462 28.738 -0.244 0.000 1.083 61 Q HN 0.348 nan 8.270 nan 0.000 0.510 62 F N 3.496 123.432 119.950 -0.023 0.000 2.335 62 F HA 0.157 4.777 4.527 0.155 0.000 0.365 62 F C 1.251 177.044 175.800 -0.012 0.000 1.122 62 F CA -0.781 57.208 58.000 -0.018 0.000 1.151 62 F CB 1.163 40.131 39.000 -0.054 0.000 1.282 62 F HN 0.149 nan 8.300 nan 0.000 0.513 63 E N 3.227 123.488 120.200 0.102 0.000 2.427 63 E HA -0.053 4.391 4.350 0.157 0.000 0.196 63 E C 0.036 176.693 176.600 0.095 0.000 1.028 63 E CA 0.524 56.967 56.400 0.071 0.000 0.864 63 E CB 0.141 29.859 29.700 0.031 0.000 0.813 63 E HN 0.495 nan 8.360 nan 0.000 0.514 64 R N 1.453 122.039 120.500 0.144 0.000 2.288 64 R HA 0.270 4.704 4.340 0.157 0.000 0.326 64 R C -1.991 174.405 176.300 0.160 0.000 0.959 64 R CA -1.955 54.236 56.100 0.151 0.000 0.834 64 R CB 1.419 31.833 30.300 0.190 0.000 1.157 64 R HN -0.082 nan 8.270 nan 0.000 0.470 65 P HA -0.182 nan 4.420 nan 0.000 0.218 65 P C 0.655 177.995 177.300 0.067 0.000 1.148 65 P CA 1.213 64.349 63.100 0.059 0.000 0.822 65 P CB 0.316 32.036 31.700 0.035 0.000 0.784 66 D N -0.950 119.523 120.400 0.122 0.000 2.178 66 D HA -0.180 4.554 4.640 0.157 0.000 0.202 66 D C 1.724 178.166 176.300 0.237 0.000 0.974 66 D CA 0.988 55.103 54.000 0.191 0.000 0.841 66 D CB -0.477 40.445 40.800 0.204 0.000 0.953 66 D HN -0.042 nan 8.370 nan 0.000 0.478 67 D N -0.712 119.825 120.400 0.229 0.000 2.117 67 D HA -0.142 4.593 4.640 0.157 0.000 0.198 67 D C 1.991 178.392 176.300 0.168 0.000 0.982 67 D CA 0.523 54.698 54.000 0.292 0.000 0.828 67 D CB -0.276 40.764 40.800 0.400 0.000 0.967 67 D HN 0.244 nan 8.370 nan 0.000 0.464 68 L N 0.575 121.759 121.223 -0.065 0.000 2.046 68 L HA 0.011 4.445 4.340 0.157 0.000 0.208 68 L C 2.164 178.817 176.870 -0.361 0.000 1.077 68 L CA 2.136 56.576 54.840 -0.667 0.000 0.747 68 L CB -1.031 40.652 42.059 -0.626 0.000 0.896 68 L HN 0.054 nan 8.230 nan 0.000 0.432 69 A N -1.581 121.120 122.820 -0.197 0.000 1.933 69 A HA -0.220 4.194 4.320 0.157 0.000 0.218 69 A C 2.100 179.479 177.584 -0.341 0.000 1.175 69 A CA 1.763 53.649 52.037 -0.251 0.000 0.628 69 A CB -0.849 18.006 19.000 -0.242 0.000 0.814 69 A HN 0.698 nan 8.150 nan 0.000 0.444 70 H N -3.526 115.453 119.070 -0.152 0.000 2.553 70 H HA 0.092 4.742 4.556 0.157 0.000 0.265 70 H C -0.288 174.908 175.328 -0.219 0.000 0.964 70 H CA -0.168 55.730 56.048 -0.251 0.000 1.156 70 H CB -0.103 29.353 29.762 -0.509 0.000 1.411 70 H HN 0.566 nan 8.280 nan 0.000 0.558 71 Y N 4.274 124.483 120.300 -0.151 0.000 2.717 71 Y HA 0.021 4.668 4.550 0.162 0.000 0.330 71 Y C -1.855 173.990 175.900 -0.091 0.000 1.217 71 Y CA -1.753 56.291 58.100 -0.094 0.000 1.506 71 Y CB 0.568 38.959 38.460 -0.115 0.000 1.268 71 Y HN 0.053 nan 8.280 nan 0.000 0.561 72 P HA 0.216 nan 4.420 nan 0.000 0.275 72 P C -1.394 175.892 177.300 -0.023 0.000 1.227 72 P CA -0.153 62.858 63.100 -0.149 0.000 0.781 72 P CB 0.871 32.452 31.700 -0.198 0.000 0.906 73 R N 1.069 121.563 120.500 -0.011 0.000 2.451 73 R HA 0.504 4.938 4.340 0.157 0.000 0.307 73 R C -0.203 176.095 176.300 -0.004 0.000 0.965 73 R CA -0.418 55.686 56.100 0.008 0.000 0.865 73 R CB 1.401 31.699 30.300 -0.003 0.000 1.174 73 R HN 0.471 nan 8.270 nan 0.000 0.455 74 T N 0.124 114.678 114.554 0.000 0.000 3.866 74 T HA 0.070 4.514 4.350 0.157 0.000 0.241 74 T C 0.616 175.315 174.700 -0.001 0.000 1.017 74 T CA -0.477 61.623 62.100 -0.001 0.000 1.300 74 T CB 0.242 69.111 68.868 0.001 0.000 0.968 74 T HN 0.315 nan 8.240 nan 0.000 0.595 75 L N 1.467 122.689 121.223 -0.002 0.000 2.046 75 L HA 0.045 4.479 4.340 0.157 0.000 0.208 75 L C 2.631 179.501 176.870 0.000 0.000 1.077 75 L CA 2.047 56.885 54.840 -0.004 0.000 0.747 75 L CB -0.483 41.572 42.059 -0.005 0.000 0.896 75 L HN 0.594 nan 8.230 nan 0.000 0.432 76 Q N -0.733 119.069 119.800 0.004 0.000 2.084 76 Q HA -0.273 4.161 4.340 0.157 0.000 0.202 76 Q C 2.242 178.249 176.000 0.012 0.000 0.978 76 Q CA 2.015 57.823 55.803 0.008 0.000 0.844 76 Q CB -0.185 28.558 28.738 0.008 0.000 0.898 76 Q HN 0.669 nan 8.270 nan 0.000 0.426 77 E N -0.194 120.013 120.200 0.012 0.000 2.077 77 E HA -0.223 4.221 4.350 0.157 0.000 0.193 77 E C 1.376 177.986 176.600 0.016 0.000 0.989 77 E CA 1.460 57.870 56.400 0.017 0.000 0.800 77 E CB 0.095 29.805 29.700 0.017 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.452 78 D N 0.018 120.419 120.400 0.003 0.000 2.092 78 D HA -0.173 4.561 4.640 0.157 0.000 0.193 78 D C 2.074 178.377 176.300 0.004 0.000 0.994 78 D CA 1.133 55.126 54.000 -0.012 0.000 0.828 78 D CB -0.672 40.107 40.800 -0.035 0.000 0.963 78 D HN 0.297 nan 8.370 nan 0.000 0.450 79 C N 1.324 120.630 119.300 0.011 0.000 2.429 79 C HA -0.079 4.475 4.460 0.157 0.000 0.277 79 C C 2.506 177.517 174.990 0.035 0.000 1.262 79 C CA 0.370 59.402 59.018 0.023 0.000 1.733 79 C CB -0.647 27.106 27.740 0.022 0.000 2.010 79 C HN 0.363 nan 8.230 nan 0.000 0.483 80 E N 1.210 121.430 120.200 0.033 0.000 2.118 80 E HA -0.188 4.256 4.350 0.157 0.000 0.195 80 E C 2.076 178.711 176.600 0.058 0.000 0.992 80 E CA 1.153 57.577 56.400 0.040 0.000 0.804 80 E CB -0.368 29.352 29.700 0.033 0.000 0.741 80 E HN 0.677 nan 8.360 nan 0.000 0.458 81 K N 0.509 120.949 120.400 0.067 0.000 2.057 81 K HA -0.061 4.353 4.320 0.157 0.000 0.207 81 K C 2.396 179.092 176.600 0.160 0.000 1.049 81 K CA 0.821 57.175 56.287 0.112 0.000 0.931 81 K CB -0.192 32.358 32.500 0.084 0.000 0.714 81 K HN 0.077 nan 8.250 nan 0.000 0.440 82 L N 1.124 122.407 121.223 0.100 0.000 2.141 82 L HA -0.174 4.260 4.340 0.157 0.000 0.209 82 L C 2.780 179.716 176.870 0.110 0.000 1.094 82 L CA 1.485 56.389 54.840 0.107 0.000 0.763 82 L CB -1.046 41.048 42.059 0.059 0.000 0.908 82 L HN 0.416 nan 8.230 nan 0.000 0.437 83 T N -2.201 112.401 114.554 0.080 0.000 2.759 83 T HA -0.266 4.179 4.350 0.157 0.000 0.269 83 T C 1.951 176.674 174.700 0.038 0.000 1.042 83 T CA 1.181 63.314 62.100 0.055 0.000 1.140 83 T CB -0.319 68.573 68.868 0.040 0.000 0.864 83 T HN 0.301 nan 8.240 nan 0.000 0.455 84 R N -0.111 120.412 120.500 0.038 0.000 2.276 84 R HA 0.103 4.537 4.340 0.157 0.000 0.203 84 R C 1.840 178.002 176.300 -0.229 0.000 1.017 84 R CA 0.772 56.831 56.100 -0.070 0.000 1.010 84 R CB -0.090 30.165 30.300 -0.076 0.000 0.900 84 R HN 0.614 nan 8.270 nan 0.000 0.469 85 H N -1.216 117.866 119.070 0.021 0.000 2.652 85 H HA 0.171 4.821 4.556 0.158 0.000 0.274 85 H C 0.942 176.278 175.328 0.013 0.000 1.021 85 H CA 0.677 56.736 56.048 0.019 0.000 1.187 85 H CB 1.314 31.090 29.762 0.024 0.000 1.505 85 H HN 0.395 nan 8.280 nan 0.000 0.530 86 G N 1.427 110.270 108.800 0.072 0.000 2.147 86 G HA2 -0.279 3.775 3.960 0.157 0.000 0.244 86 G HA3 -0.279 3.775 3.960 0.157 0.000 0.244 86 G C 0.602 175.530 174.900 0.047 0.000 1.005 86 G CA 0.232 45.356 45.100 0.041 0.000 0.713 86 G HN 0.642 nan 8.290 nan 0.000 0.515 87 A N -0.246 122.616 122.820 0.070 0.000 2.587 87 A HA 0.419 4.833 4.320 0.157 0.000 0.233 87 A C 1.259 178.883 177.584 0.066 0.000 1.049 87 A CA 1.146 53.218 52.037 0.059 0.000 0.754 87 A CB 0.279 19.320 19.000 0.069 0.000 0.977 87 A HN 0.346 nan 8.150 nan 0.000 0.509 88 D N -0.273 120.168 120.400 0.068 0.000 2.301 88 D HA 0.165 4.899 4.640 0.157 0.000 0.206 88 D C -0.183 176.266 176.300 0.249 0.000 0.979 88 D CA 0.791 54.869 54.000 0.130 0.000 0.874 88 D CB 0.354 41.172 40.800 0.030 0.000 0.968 88 D HN 0.346 nan 8.370 nan 0.000 0.510 89 L N 0.785 122.150 121.223 0.237 0.000 2.526 89 L HA 0.295 4.729 4.340 0.157 0.000 0.263 89 L C -1.670 175.305 176.870 0.176 0.000 0.943 89 L CA -0.721 54.265 54.840 0.242 0.000 0.859 89 L CB 2.325 44.601 42.059 0.361 0.000 1.313 89 L HN -0.357 nan 8.230 nan 0.000 0.406 90 V N 4.988 124.989 119.914 0.144 0.000 2.370 90 V HA 0.430 4.645 4.120 0.157 0.000 0.283 90 V C -0.680 175.527 176.094 0.189 0.000 1.023 90 V CA -0.360 62.019 62.300 0.133 0.000 0.857 90 V CB 1.231 33.100 31.823 0.077 0.000 0.985 90 V HN 0.629 nan 8.190 nan 0.000 0.443 91 F N 5.178 125.142 119.950 0.024 0.000 2.385 91 F HA 0.747 5.364 4.527 0.151 0.000 0.360 91 F C 0.269 176.071 175.800 0.004 0.000 1.122 91 F CA -1.398 56.604 58.000 0.003 0.000 1.090 91 F CB 1.102 40.099 39.000 -0.005 0.000 1.150 91 F HN 0.500 nan 8.300 nan 0.000 0.472 92 A N 8.723 131.323 122.820 -0.366 0.000 3.030 92 A HA 0.507 4.921 4.320 0.157 0.000 0.335 92 A C -2.872 174.466 177.584 -0.410 0.000 1.089 92 A CA -1.278 50.561 52.037 -0.329 0.000 0.807 92 A CB -0.367 18.568 19.000 -0.108 0.000 1.099 92 A HN 0.484 nan 8.150 nan 0.000 0.474 93 P HA 0.431 nan 4.420 nan 0.000 0.277 93 P C 0.142 177.316 177.300 -0.210 0.000 1.240 93 P CA -0.020 62.758 63.100 -0.537 0.000 0.798 93 P CB 1.304 32.492 31.700 -0.853 0.000 0.979 94 A N 1.849 124.601 122.820 -0.114 0.000 2.407 94 A HA 0.430 4.844 4.320 0.157 0.000 0.248 94 A C 1.666 179.289 177.584 0.065 0.000 1.082 94 A CA 0.202 52.246 52.037 0.012 0.000 0.785 94 A CB -0.258 18.743 19.000 0.001 0.000 1.020 94 A HN 0.583 nan 8.150 nan 0.000 0.489 95 A N 1.780 124.745 122.820 0.243 0.000 1.972 95 A HA 0.134 4.549 4.320 0.157 0.000 0.219 95 A C 2.227 179.911 177.584 0.168 0.000 1.169 95 A CA 2.180 54.423 52.037 0.344 0.000 0.635 95 A CB -0.857 18.331 19.000 0.314 0.000 0.810 95 A HN 1.695 nan 8.150 nan 0.000 0.446 96 A N -0.544 122.335 122.820 0.098 0.000 2.121 96 A HA -0.078 4.336 4.320 0.157 0.000 0.218 96 A C 1.573 179.177 177.584 0.034 0.000 1.154 96 A CA 1.725 53.806 52.037 0.072 0.000 0.679 96 A CB -0.323 18.705 19.000 0.048 0.000 0.795 96 A HN 0.441 nan 8.150 nan 0.000 0.458 97 D N -0.577 119.814 120.400 -0.015 0.000 2.277 97 D HA 0.028 4.763 4.640 0.157 0.000 0.209 97 D C 1.761 177.989 176.300 -0.120 0.000 0.970 97 D CA 0.362 54.332 54.000 -0.051 0.000 0.874 97 D CB -0.030 40.735 40.800 -0.058 0.000 0.982 97 D HN 0.298 nan 8.370 nan 0.000 0.504 98 I N -0.095 120.322 120.570 -0.255 0.000 2.286 98 I HA -0.173 4.091 4.170 0.157 0.000 0.245 98 I C 0.201 176.057 176.117 -0.434 0.000 1.104 98 I CA 1.136 62.135 61.300 -0.503 0.000 1.397 98 I CB -0.400 36.991 38.000 -1.014 0.000 1.072 98 I HN -0.008 nan 8.210 nan 0.000 0.417 99 Y N 1.163 121.485 120.300 0.037 0.000 2.562 99 Y HA 0.333 4.968 4.550 0.141 0.000 0.363 99 Y C -1.539 174.388 175.900 0.045 0.000 0.991 99 Y CA -2.898 55.237 58.100 0.059 0.000 1.121 99 Y CB -0.224 38.294 38.460 0.096 0.000 1.159 99 Y HN 0.037 nan 8.280 nan 0.000 0.651 100 P HA -0.124 nan 4.420 nan 0.000 0.220 100 P C 1.050 178.402 177.300 0.086 0.000 1.148 100 P CA 1.387 64.542 63.100 0.090 0.000 0.803 100 P CB 0.464 32.197 31.700 0.055 0.000 0.782 101 A N -1.014 121.864 122.820 0.097 0.000 2.460 101 A HA 0.571 4.986 4.320 0.157 0.000 0.258 101 A C 1.054 178.680 177.584 0.069 0.000 1.300 101 A CA 0.293 52.373 52.037 0.072 0.000 0.913 101 A CB -0.750 18.286 19.000 0.060 0.000 1.031 101 A HN 0.325 nan 8.150 nan 0.000 0.512 102 G N -0.773 108.084 108.800 0.095 0.000 2.693 102 G HA2 -0.215 3.839 3.960 0.157 0.000 0.226 102 G HA3 -0.215 3.839 3.960 0.157 0.000 0.226 102 G C 0.457 175.355 174.900 -0.003 0.000 1.354 102 G CA -0.043 45.088 45.100 0.052 0.000 0.873 102 G HN 0.544 nan 8.290 nan 0.000 0.562 103 L N -0.077 121.102 121.223 -0.074 0.000 2.556 103 L HA 0.183 4.618 4.340 0.157 0.000 0.226 103 L C 2.527 179.359 176.870 -0.063 0.000 1.089 103 L CA 0.413 55.163 54.840 -0.151 0.000 0.864 103 L CB -0.233 41.694 42.059 -0.219 0.000 1.067 103 L HN 0.506 nan 8.230 nan 0.000 0.477 104 E N 1.371 121.556 120.200 -0.026 0.000 2.110 104 E HA -0.159 4.285 4.350 0.157 0.000 0.193 104 E C 1.346 177.964 176.600 0.030 0.000 0.988 104 E CA 1.269 57.667 56.400 -0.002 0.000 0.804 104 E CB 0.087 29.789 29.700 0.003 0.000 0.745 104 E HN 0.393 nan 8.360 nan 0.000 0.458 105 K N 0.507 120.931 120.400 0.041 0.000 2.414 105 K HA 0.075 4.489 4.320 0.157 0.000 0.204 105 K C 0.321 176.972 176.600 0.085 0.000 1.026 105 K CA -0.237 56.087 56.287 0.063 0.000 1.108 105 K CB 0.665 33.195 32.500 0.049 0.000 0.855 105 K HN -0.081 nan 8.250 nan 0.000 0.517 106 Q N 1.916 121.769 119.800 0.089 0.000 2.311 106 Q HA 0.030 4.464 4.340 0.157 0.000 0.272 106 Q C -0.590 175.515 176.000 0.175 0.000 1.012 106 Q CA 0.611 56.489 55.803 0.126 0.000 0.891 106 Q CB 0.671 29.463 28.738 0.091 0.000 1.201 106 Q HN -0.049 nan 8.270 nan 0.000 0.391 107 T N 5.337 119.968 114.554 0.128 0.000 2.940 107 T HA 0.253 4.697 4.350 0.157 0.000 0.309 107 T C -0.645 174.139 174.700 0.140 0.000 1.056 107 T CA 0.497 62.631 62.100 0.056 0.000 1.137 107 T CB -0.189 68.691 68.868 0.021 0.000 0.976 107 T HN 0.536 nan 8.240 nan 0.000 0.547 108 Y N -0.404 119.927 120.300 0.051 0.000 2.605 108 Y HA 0.787 5.435 4.550 0.164 0.000 0.343 108 Y C -1.198 174.730 175.900 0.047 0.000 1.036 108 Y CA -1.655 56.475 58.100 0.051 0.000 1.065 108 Y CB 0.882 39.360 38.460 0.030 0.000 1.288 108 Y HN 0.283 nan 8.280 nan 0.000 0.481 109 V N 1.752 121.817 119.914 0.253 0.000 2.540 109 V HA 0.427 4.641 4.120 0.157 0.000 0.302 109 V C -1.300 174.924 176.094 0.218 0.000 1.035 109 V CA -0.441 61.957 62.300 0.163 0.000 0.873 109 V CB 1.411 33.306 31.823 0.119 0.000 0.992 109 V HN 0.879 nan 8.190 nan 0.000 0.428 110 D N 2.551 123.066 120.400 0.191 0.000 2.619 110 D HA 0.605 5.339 4.640 0.157 0.000 0.241 110 D C -1.065 175.282 176.300 0.078 0.000 1.087 110 D CA -0.332 53.756 54.000 0.147 0.000 0.851 110 D CB 2.414 43.325 40.800 0.185 0.000 1.474 110 D HN 0.287 nan 8.370 nan 0.000 0.478 111 V N 5.885 125.822 119.914 0.039 0.000 2.257 111 V HA 0.295 4.510 4.120 0.157 0.000 0.269 111 V C -1.492 174.595 176.094 -0.012 0.000 1.040 111 V CA -1.047 61.252 62.300 -0.001 0.000 0.813 111 V CB 1.113 32.908 31.823 -0.048 0.000 1.065 111 V HN 0.576 nan 8.190 nan 0.000 0.457 112 P HA -0.027 nan 4.420 nan 0.000 0.233 112 P C 1.345 178.635 177.300 -0.017 0.000 1.167 112 P CA 0.790 63.893 63.100 0.005 0.000 0.770 112 P CB 0.511 32.222 31.700 0.019 0.000 0.837 113 A N -0.367 122.434 122.820 -0.033 0.000 2.015 113 A HA -0.022 4.392 4.320 0.157 0.000 0.219 113 A C 2.007 179.548 177.584 -0.072 0.000 1.163 113 A CA 1.236 53.246 52.037 -0.045 0.000 0.646 113 A CB -0.900 18.072 19.000 -0.047 0.000 0.806 113 A HN 0.243 nan 8.150 nan 0.000 0.448 114 L N -1.590 119.571 121.223 -0.103 0.000 3.284 114 L HA 0.048 4.482 4.340 0.157 0.000 0.294 114 L C 2.068 178.820 176.870 -0.195 0.000 1.183 114 L CA 0.762 55.500 54.840 -0.170 0.000 1.056 114 L CB 0.379 42.291 42.059 -0.245 0.000 1.513 114 L HN 0.369 nan 8.230 nan 0.000 0.601 115 S N -1.306 114.333 115.700 -0.102 0.000 2.489 115 S HA -0.082 4.482 4.470 0.157 0.000 0.228 115 S C 1.555 176.247 174.600 0.153 0.000 0.995 115 S CA 1.116 59.335 58.200 0.032 0.000 0.934 115 S CB -0.378 62.866 63.200 0.073 0.000 0.771 115 S HN 0.455 nan 8.310 nan 0.000 0.522 116 T N -0.188 114.405 114.554 0.066 0.000 3.040 116 T HA 0.470 4.915 4.350 0.157 0.000 0.266 116 T C 0.474 175.203 174.700 0.048 0.000 1.005 116 T CA -0.530 61.614 62.100 0.072 0.000 0.906 116 T CB -0.602 68.293 68.868 0.044 0.000 1.082 116 T HN 0.628 nan 8.240 nan 0.000 0.531 117 I N -0.718 119.860 120.570 0.013 0.000 2.822 117 I HA 0.659 4.923 4.170 0.157 0.000 0.312 117 I C 0.593 176.658 176.117 -0.087 0.000 1.011 117 I CA -1.533 59.740 61.300 -0.046 0.000 1.105 117 I CB 1.229 39.173 38.000 -0.093 0.000 1.291 117 I HN 0.054 nan 8.210 nan 0.000 0.474 118 L N -0.382 120.686 121.223 -0.258 0.000 6.079 118 L HA -0.341 4.093 4.340 0.157 0.000 0.053 118 L C 1.829 178.664 176.870 -0.059 0.000 2.483 118 L CA 1.508 56.017 54.840 -0.552 0.000 1.581 118 L CB -1.431 40.267 42.059 -0.602 0.000 2.843 118 L HN 0.897 nan 8.230 nan 0.000 1.020 119 E N 0.623 120.865 120.200 0.071 0.000 2.204 119 E HA -0.087 4.357 4.350 0.157 0.000 0.195 119 E C 1.764 178.491 176.600 0.212 0.000 0.990 119 E CA 1.697 58.210 56.400 0.188 0.000 0.821 119 E CB -0.361 29.486 29.700 0.244 0.000 0.750 119 E HN 0.607 nan 8.360 nan 0.000 0.477 120 G N -0.116 108.900 108.800 0.361 0.000 2.443 120 G HA2 -0.170 3.884 3.960 0.157 0.000 0.219 120 G HA3 -0.170 3.884 3.960 0.157 0.000 0.219 120 G C 1.612 176.610 174.900 0.162 0.000 1.131 120 G CA 0.644 45.953 45.100 0.348 0.000 0.775 120 G HN 0.408 nan 8.290 nan 0.000 0.547 121 A N 0.770 123.664 122.820 0.124 0.000 1.968 121 A HA 0.102 4.517 4.320 0.157 0.000 0.217 121 A C 2.620 180.268 177.584 0.107 0.000 1.169 121 A CA 1.999 54.099 52.037 0.104 0.000 0.638 121 A CB -0.335 18.729 19.000 0.107 0.000 0.812 121 A HN 0.278 nan 8.150 nan 0.000 0.446 122 S N -0.551 115.220 115.700 0.120 0.000 2.436 122 S HA 0.033 4.598 4.470 0.157 0.000 0.228 122 S C 0.971 175.601 174.600 0.051 0.000 1.014 122 S CA 0.510 58.771 58.200 0.102 0.000 0.950 122 S CB -0.004 63.265 63.200 0.116 0.000 0.784 122 S HN 0.551 nan 8.310 nan 0.000 0.504 123 R N 1.431 121.937 120.500 0.010 0.000 2.651 123 R HA 0.273 4.707 4.340 0.157 0.000 0.282 123 R C -3.176 173.124 176.300 -0.001 0.000 1.565 123 R CA -1.691 54.380 56.100 -0.048 0.000 1.661 123 R CB 0.903 31.065 30.300 -0.230 0.000 1.189 123 R HN 0.140 nan 8.270 nan 0.000 0.621 124 P HA 0.017 nan 4.420 nan 0.000 0.267 124 P C 0.945 178.254 177.300 0.015 0.000 1.205 124 P CA 0.925 64.045 63.100 0.033 0.000 0.765 124 P CB 0.986 32.705 31.700 0.031 0.000 0.828 125 G N 2.239 111.044 108.800 0.008 0.000 2.241 125 G HA2 -0.362 3.693 3.960 0.157 0.000 0.244 125 G HA3 -0.362 3.693 3.960 0.157 0.000 0.244 125 G C 1.124 175.998 174.900 -0.045 0.000 0.998 125 G CA 0.744 45.827 45.100 -0.029 0.000 0.621 125 G HN 0.664 nan 8.290 nan 0.000 0.519 126 H N -0.044 118.930 119.070 -0.160 0.000 2.293 126 H HA 0.149 4.805 4.556 0.167 0.000 0.300 126 H C 2.256 177.442 175.328 -0.236 0.000 1.082 126 H CA 2.317 58.194 56.048 -0.285 0.000 1.308 126 H CB -0.368 29.104 29.762 -0.483 0.000 1.375 126 H HN 0.400 nan 8.280 nan 0.000 0.495 127 F N 0.597 120.394 119.950 -0.256 0.000 2.325 127 F HA 0.056 4.674 4.527 0.151 0.000 0.299 127 F C 2.809 178.484 175.800 -0.208 0.000 1.090 127 F CA 1.113 58.928 58.000 -0.308 0.000 1.392 127 F CB -0.424 38.502 39.000 -0.123 0.000 1.053 127 F HN 0.181 nan 8.300 nan 0.000 0.521 128 R N 0.561 121.072 120.500 0.018 0.000 2.091 128 R HA -0.128 4.306 4.340 0.157 0.000 0.238 128 R C 2.481 178.771 176.300 -0.017 0.000 1.136 128 R CA 1.621 57.723 56.100 0.003 0.000 0.959 128 R CB -0.952 29.300 30.300 -0.079 0.000 0.856 128 R HN 0.341 nan 8.270 nan 0.000 0.437 129 G N 0.279 109.025 108.800 -0.089 0.000 2.446 129 G HA2 -0.227 3.827 3.960 0.157 0.000 0.217 129 G HA3 -0.227 3.827 3.960 0.157 0.000 0.217 129 G C 1.419 176.294 174.900 -0.041 0.000 1.168 129 G CA 0.993 46.055 45.100 -0.063 0.000 0.771 129 G HN 0.233 nan 8.290 nan 0.000 0.551 130 V N 1.944 121.773 119.914 -0.143 0.000 2.261 130 V HA -0.220 3.995 4.120 0.157 0.000 0.246 130 V C 3.284 179.357 176.094 -0.036 0.000 1.047 130 V CA 2.505 64.753 62.300 -0.087 0.000 1.015 130 V CB -0.797 30.972 31.823 -0.090 0.000 0.642 130 V HN 0.599 nan 8.190 nan 0.000 0.446 131 S N -0.595 115.095 115.700 -0.016 0.000 2.382 131 S HA -0.212 4.352 4.470 0.157 0.000 0.228 131 S C 1.915 176.520 174.600 0.008 0.000 1.027 131 S CA 1.829 60.016 58.200 -0.023 0.000 0.991 131 S CB -0.835 62.370 63.200 0.008 0.000 0.823 131 S HN 0.591 nan 8.310 nan 0.000 0.469 132 T N 2.432 117.026 114.554 0.066 0.000 2.674 132 T HA 0.055 4.499 4.350 0.157 0.000 0.265 132 T C 1.698 176.458 174.700 0.101 0.000 1.039 132 T CA 1.337 63.509 62.100 0.120 0.000 1.150 132 T CB -0.467 68.515 68.868 0.190 0.000 0.864 132 T HN 0.316 nan 8.240 nan 0.000 0.427 133 I N 1.074 121.710 120.570 0.111 0.000 2.315 133 I HA -0.060 4.204 4.170 0.157 0.000 0.248 133 I C 2.239 178.337 176.117 -0.033 0.000 1.117 133 I CA 0.829 62.190 61.300 0.102 0.000 1.404 133 I CB -0.374 37.752 38.000 0.210 0.000 1.071 133 I HN 0.026 nan 8.210 nan 0.000 0.419 134 V N -0.589 119.245 119.914 -0.134 0.000 2.307 134 V HA -0.255 3.959 4.120 0.157 0.000 0.245 134 V C 2.639 178.335 176.094 -0.663 0.000 1.045 134 V CA 1.924 63.977 62.300 -0.411 0.000 1.024 134 V CB -0.988 30.572 31.823 -0.439 0.000 0.651 134 V HN 0.531 nan 8.190 nan 0.000 0.449 135 S N -0.343 115.135 115.700 -0.371 0.000 2.365 135 S HA -0.340 4.224 4.470 0.157 0.000 0.225 135 S C 2.150 176.738 174.600 -0.020 0.000 1.039 135 S CA 2.488 60.596 58.200 -0.154 0.000 1.033 135 S CB -0.320 62.931 63.200 0.084 0.000 0.887 135 S HN 0.605 nan 8.310 nan 0.000 0.447 136 K N 0.328 120.725 120.400 -0.005 0.000 2.032 136 K HA -0.056 4.359 4.320 0.157 0.000 0.209 136 K C 2.155 178.768 176.600 0.021 0.000 1.048 136 K CA 1.672 57.975 56.287 0.026 0.000 0.927 136 K CB -0.338 32.166 32.500 0.007 0.000 0.712 136 K HN 0.423 nan 8.250 nan 0.000 0.441 137 L N 0.069 121.282 121.223 -0.017 0.000 2.046 137 L HA -0.175 4.260 4.340 0.157 0.000 0.208 137 L C 2.350 179.309 176.870 0.149 0.000 1.077 137 L CA 0.903 55.769 54.840 0.042 0.000 0.747 137 L CB -0.500 41.585 42.059 0.043 0.000 0.896 137 L HN 0.161 nan 8.230 nan 0.000 0.432 138 F N 0.606 120.527 119.950 -0.047 0.000 2.171 138 F HA -0.174 4.436 4.527 0.139 0.000 0.300 138 F C 2.468 178.278 175.800 0.018 0.000 1.090 138 F CA 0.864 58.805 58.000 -0.098 0.000 1.293 138 F CB -1.137 37.604 39.000 -0.432 0.000 1.013 138 F HN 0.192 nan 8.300 nan 0.000 0.486 139 N N 0.354 119.210 118.700 0.259 0.000 2.188 139 N HA -0.103 4.732 4.740 0.157 0.000 0.184 139 N C 2.132 177.702 175.510 0.099 0.000 1.018 139 N CA 0.823 53.998 53.050 0.208 0.000 0.858 139 N CB -0.656 37.937 38.487 0.177 0.000 0.989 139 N HN 0.267 nan 8.380 nan 0.000 0.426 140 L N 0.169 121.423 121.223 0.051 0.000 2.056 140 L HA -0.006 4.428 4.340 0.157 0.000 0.207 140 L C 1.866 178.707 176.870 -0.049 0.000 1.078 140 L CA 0.961 55.778 54.840 -0.038 0.000 0.749 140 L CB -0.114 41.877 42.059 -0.114 0.000 0.901 140 L HN 0.082 nan 8.230 nan 0.000 0.433 141 I N -1.830 118.742 120.570 0.004 0.000 3.339 141 I HA -0.059 4.205 4.170 0.157 0.000 0.285 141 I C 0.481 176.625 176.117 0.044 0.000 1.201 141 I CA 0.103 61.411 61.300 0.012 0.000 1.434 141 I CB 0.231 38.251 38.000 0.032 0.000 1.152 141 I HN 0.184 nan 8.210 nan 0.000 0.443 142 Q N 1.247 121.085 119.800 0.063 0.000 2.439 142 Q HA -0.158 4.277 4.340 0.157 0.000 0.325 142 Q C -2.156 173.847 176.000 0.006 0.000 1.372 142 Q CA -0.315 55.515 55.803 0.046 0.000 0.909 142 Q CB -1.617 27.151 28.738 0.050 0.000 1.167 142 Q HN 0.349 nan 8.270 nan 0.000 0.418 143 P HA -0.013 nan 4.420 nan 0.000 0.272 143 P C 0.144 177.391 177.300 -0.087 0.000 1.230 143 P CA -0.067 63.003 63.100 -0.050 0.000 0.788 143 P CB 0.683 32.351 31.700 -0.054 0.000 0.949 144 D N -0.280 120.079 120.400 -0.067 0.000 2.194 144 D HA 0.021 4.755 4.640 0.157 0.000 0.204 144 D C 0.376 176.625 176.300 -0.083 0.000 0.964 144 D CA 1.319 55.278 54.000 -0.069 0.000 0.846 144 D CB 0.347 41.116 40.800 -0.052 0.000 0.962 144 D HN 0.123 nan 8.370 nan 0.000 0.490 145 V N 0.217 120.081 119.914 -0.083 0.000 2.760 145 V HA 0.642 4.857 4.120 0.157 0.000 0.309 145 V C -0.769 175.286 176.094 -0.065 0.000 1.077 145 V CA -1.007 61.253 62.300 -0.066 0.000 0.910 145 V CB 2.135 33.930 31.823 -0.047 0.000 1.008 145 V HN 0.087 nan 8.190 nan 0.000 0.424 146 A N 2.704 125.508 122.820 -0.027 0.000 2.374 146 A HA 0.795 5.209 4.320 0.157 0.000 0.305 146 A C -0.854 176.705 177.584 -0.041 0.000 1.053 146 A CA -0.382 51.648 52.037 -0.012 0.000 0.726 146 A CB 1.457 20.573 19.000 0.194 0.000 1.229 146 A HN 0.853 nan 8.150 nan 0.000 0.431 147 C N 1.574 120.707 119.300 -0.279 0.000 2.351 147 C HA 0.863 5.417 4.460 0.157 0.000 0.326 147 C C -0.600 174.098 174.990 -0.488 0.000 1.272 147 C CA -0.505 58.393 59.018 -0.200 0.000 1.650 147 C CB -0.558 27.121 27.740 -0.101 0.000 2.257 147 C HN 0.683 nan 8.230 nan 0.000 0.505 148 F N 0.547 120.532 119.950 0.058 0.000 2.599 148 F HA 0.636 5.255 4.527 0.152 0.000 0.311 148 F C 0.760 176.589 175.800 0.049 0.000 1.076 148 F CA -0.421 57.616 58.000 0.061 0.000 0.937 148 F CB 1.300 40.333 39.000 0.055 0.000 1.282 148 F HN 0.727 nan 8.300 nan 0.000 0.460 149 G N 0.730 109.675 108.800 0.242 0.000 2.415 149 G HA2 0.218 4.273 3.960 0.157 0.000 0.269 149 G HA3 0.218 4.273 3.960 0.157 0.000 0.269 149 G C 0.414 175.407 174.900 0.155 0.000 1.209 149 G CA -0.327 44.864 45.100 0.153 0.000 0.835 149 G HN 0.714 nan 8.290 nan 0.000 0.534 150 E N 1.180 121.461 120.200 0.135 0.000 2.338 150 E HA -0.121 4.323 4.350 0.157 0.000 0.197 150 E C 2.105 178.824 176.600 0.198 0.000 1.007 150 E CA 0.466 56.964 56.400 0.163 0.000 0.849 150 E CB 0.165 29.976 29.700 0.184 0.000 0.774 150 E HN 0.729 nan 8.360 nan 0.000 0.506 151 K N 1.073 121.560 120.400 0.145 0.000 2.103 151 K HA -0.123 4.291 4.320 0.157 0.000 0.207 151 K C 0.305 176.988 176.600 0.139 0.000 1.048 151 K CA 1.128 57.486 56.287 0.120 0.000 0.930 151 K CB 0.187 32.736 32.500 0.080 0.000 0.716 151 K HN -0.055 nan 8.250 nan 0.000 0.444 152 D N 0.596 121.089 120.400 0.155 0.000 2.639 152 D HA -0.023 4.712 4.640 0.157 0.000 0.233 152 D C -0.041 176.366 176.300 0.179 0.000 1.161 152 D CA -0.092 54.010 54.000 0.170 0.000 1.003 152 D CB 0.452 41.355 40.800 0.172 0.000 1.034 152 D HN 0.251 nan 8.370 nan 0.000 0.514 153 Y N 1.802 122.142 120.300 0.066 0.000 2.163 153 Y HA -0.238 4.408 4.550 0.160 0.000 0.288 153 Y C 2.528 178.432 175.900 0.005 0.000 1.136 153 Y CA 1.755 59.878 58.100 0.038 0.000 1.147 153 Y CB 0.339 38.818 38.460 0.031 0.000 0.987 153 Y HN 0.205 nan 8.280 nan 0.000 0.509 154 Q N -0.067 119.848 119.800 0.191 0.000 2.119 154 Q HA -0.271 4.163 4.340 0.157 0.000 0.201 154 Q C 2.380 178.285 176.000 -0.158 0.000 0.972 154 Q CA 1.633 57.446 55.803 0.016 0.000 0.847 154 Q CB -0.198 28.574 28.738 0.057 0.000 0.903 154 Q HN 0.667 nan 8.270 nan 0.000 0.433 155 Q N 0.031 119.848 119.800 0.028 0.000 2.112 155 Q HA -0.232 4.203 4.340 0.157 0.000 0.206 155 Q C 2.069 177.947 176.000 -0.203 0.000 0.987 155 Q CA 1.629 57.428 55.803 -0.007 0.000 0.858 155 Q CB -0.195 28.664 28.738 0.202 0.000 0.905 155 Q HN 0.447 nan 8.270 nan 0.000 0.420 156 L N 0.619 121.723 121.223 -0.198 0.000 2.046 156 L HA -0.079 4.355 4.340 0.157 0.000 0.208 156 L C 2.253 178.951 176.870 -0.287 0.000 1.077 156 L CA 2.256 56.928 54.840 -0.281 0.000 0.747 156 L CB -1.014 40.915 42.059 -0.217 0.000 0.896 156 L HN 0.291 nan 8.230 nan 0.000 0.432 157 A N -0.571 122.074 122.820 -0.292 0.000 1.902 157 A HA -0.223 4.191 4.320 0.157 0.000 0.217 157 A C 2.360 179.808 177.584 -0.227 0.000 1.181 157 A CA 2.006 53.895 52.037 -0.246 0.000 0.623 157 A CB -1.030 17.838 19.000 -0.219 0.000 0.818 157 A HN 0.536 nan 8.150 nan 0.000 0.443 158 L N -0.356 120.692 121.223 -0.291 0.000 2.017 158 L HA -0.160 4.275 4.340 0.157 0.000 0.208 158 L C 2.356 179.097 176.870 -0.216 0.000 1.073 158 L CA 1.728 56.390 54.840 -0.297 0.000 0.745 158 L CB -0.247 41.524 42.059 -0.480 0.000 0.894 158 L HN 0.447 nan 8.230 nan 0.000 0.432 159 I N -0.634 119.782 120.570 -0.257 0.000 2.226 159 I HA -0.305 3.959 4.170 0.157 0.000 0.245 159 I C 2.662 178.716 176.117 -0.105 0.000 1.100 159 I CA 1.239 62.402 61.300 -0.228 0.000 1.374 159 I CB -0.370 37.342 38.000 -0.480 0.000 1.057 159 I HN 0.226 nan 8.210 nan 0.000 0.413 160 R N 0.749 121.173 120.500 -0.127 0.000 2.091 160 R HA -0.231 4.204 4.340 0.157 0.000 0.238 160 R C 2.338 178.621 176.300 -0.029 0.000 1.136 160 R CA 1.586 57.650 56.100 -0.060 0.000 0.959 160 R CB -0.369 29.886 30.300 -0.076 0.000 0.856 160 R HN 0.331 nan 8.270 nan 0.000 0.437 161 K N 0.837 121.204 120.400 -0.056 0.000 2.057 161 K HA -0.112 4.302 4.320 0.157 0.000 0.206 161 K C 2.178 178.783 176.600 0.008 0.000 1.050 161 K CA 1.199 57.465 56.287 -0.034 0.000 0.935 161 K CB -0.030 32.432 32.500 -0.063 0.000 0.715 161 K HN 0.084 nan 8.250 nan 0.000 0.439 162 M N 0.612 120.222 119.600 0.016 0.000 2.108 162 M HA -0.175 4.399 4.480 0.157 0.000 0.261 162 M C 1.729 178.143 176.300 0.191 0.000 1.066 162 M CA 1.532 56.884 55.300 0.087 0.000 1.107 162 M CB 0.063 32.708 32.600 0.074 0.000 1.356 162 M HN 0.039 nan 8.290 nan 0.000 0.406 163 V N 0.706 120.736 119.914 0.194 0.000 2.358 163 V HA -0.230 3.984 4.120 0.157 0.000 0.246 163 V C 2.675 178.868 176.094 0.165 0.000 1.047 163 V CA 1.870 64.331 62.300 0.269 0.000 1.035 163 V CB -1.360 30.570 31.823 0.178 0.000 0.658 163 V HN 0.653 nan 8.190 nan 0.000 0.452 164 A N -0.088 122.782 122.820 0.085 0.000 1.877 164 A HA -0.238 4.176 4.320 0.157 0.000 0.216 164 A C 1.978 179.582 177.584 0.034 0.000 1.186 164 A CA 2.076 54.139 52.037 0.043 0.000 0.620 164 A CB -0.613 18.399 19.000 0.019 0.000 0.822 164 A HN 0.527 nan 8.150 nan 0.000 0.443 165 D N -0.829 119.595 120.400 0.039 0.000 2.144 165 D HA -0.059 4.676 4.640 0.157 0.000 0.200 165 D C 1.592 177.898 176.300 0.011 0.000 0.978 165 D CA 1.007 55.020 54.000 0.022 0.000 0.833 165 D CB -0.141 40.672 40.800 0.023 0.000 0.961 165 D HN 0.258 nan 8.370 nan 0.000 0.470 166 M N -0.914 118.704 119.600 0.031 0.000 2.428 166 M HA 0.261 4.835 4.480 0.157 0.000 0.239 166 M C 1.004 177.188 176.300 -0.192 0.000 1.121 166 M CA 0.169 55.436 55.300 -0.056 0.000 1.019 166 M CB 0.079 32.680 32.600 0.003 0.000 1.485 166 M HN 0.090 nan 8.290 nan 0.000 0.484 167 G N 0.785 109.529 108.800 -0.093 0.000 2.160 167 G HA2 -0.285 3.770 3.960 0.157 0.000 0.244 167 G HA3 -0.285 3.770 3.960 0.157 0.000 0.244 167 G C -0.410 174.409 174.900 -0.135 0.000 1.022 167 G CA -0.198 44.837 45.100 -0.109 0.000 0.741 167 G HN 0.438 nan 8.290 nan 0.000 0.508 168 Y N 0.413 120.718 120.300 0.008 0.000 2.377 168 Y HA 0.377 4.949 4.550 0.036 0.000 0.330 168 Y C 0.964 176.828 175.900 -0.060 0.000 1.108 168 Y CA -0.281 57.806 58.100 -0.022 0.000 1.308 168 Y CB 1.041 39.488 38.460 -0.022 0.000 1.216 168 Y HN 0.124 nan 8.280 nan 0.000 0.518 169 D N 4.663 125.117 120.400 0.090 0.000 2.896 169 D HA 0.254 4.988 4.640 0.157 0.000 0.240 169 D C -0.950 175.333 176.300 -0.027 0.000 1.193 169 D CA 0.232 54.244 54.000 0.020 0.000 0.983 169 D CB -0.799 40.005 40.800 0.006 0.000 1.074 169 D HN 0.405 nan 8.370 nan 0.000 0.496 170 I N 1.292 121.826 120.570 -0.061 0.000 2.534 170 I HA 0.205 4.469 4.170 0.157 0.000 0.288 170 I C -0.096 175.960 176.117 -0.102 0.000 1.077 170 I CA -1.169 60.033 61.300 -0.163 0.000 1.051 170 I CB 1.875 39.609 38.000 -0.443 0.000 1.234 170 I HN -0.094 nan 8.210 nan 0.000 0.425 171 N N 6.799 125.455 118.700 -0.073 0.000 2.470 171 N HA 0.302 5.136 4.740 0.157 0.000 0.268 171 N C -1.028 174.482 175.510 0.000 0.000 1.136 171 N CA -0.050 52.983 53.050 -0.029 0.000 0.961 171 N CB 0.730 39.204 38.487 -0.021 0.000 1.067 171 N HN 0.332 nan 8.380 nan 0.000 0.468 172 I N 4.123 124.716 120.570 0.039 0.000 2.339 172 I HA 0.306 4.570 4.170 0.157 0.000 0.290 172 I C -0.370 175.811 176.117 0.106 0.000 0.994 172 I CA -0.798 60.574 61.300 0.120 0.000 1.191 172 I CB 0.990 39.062 38.000 0.119 0.000 1.343 172 I HN 0.175 nan 8.210 nan 0.000 0.458 173 V N 5.201 125.201 119.914 0.142 0.000 2.495 173 V HA 0.718 4.933 4.120 0.157 0.000 0.298 173 V C 0.527 176.705 176.094 0.140 0.000 1.031 173 V CA -0.605 61.753 62.300 0.097 0.000 0.871 173 V CB 2.015 33.871 31.823 0.055 0.000 0.988 173 V HN 0.898 nan 8.190 nan 0.000 0.432 174 G N 3.016 111.873 108.800 0.096 0.000 2.371 174 G HA2 0.622 4.676 3.960 0.157 0.000 0.326 174 G HA3 0.622 4.676 3.960 0.157 0.000 0.326 174 G C -1.131 173.817 174.900 0.080 0.000 1.127 174 G CA -0.422 44.737 45.100 0.098 0.000 0.885 174 G HN 0.551 nan 8.290 nan 0.000 0.477 175 V N 3.780 123.747 119.914 0.089 0.000 2.540 175 V HA 0.391 4.605 4.120 0.157 0.000 0.302 175 V C -2.105 174.037 176.094 0.081 0.000 1.035 175 V CA -1.699 60.643 62.300 0.071 0.000 0.873 175 V CB 2.323 34.180 31.823 0.056 0.000 0.992 175 V HN 0.588 nan 8.190 nan 0.000 0.428 176 P HA 0.135 nan 4.420 nan 0.000 0.269 176 P C 0.035 177.383 177.300 0.080 0.000 1.215 176 P CA -0.001 63.151 63.100 0.087 0.000 0.780 176 P CB 0.210 31.957 31.700 0.078 0.000 0.898 177 T N 1.393 116.001 114.554 0.089 0.000 2.928 177 T HA 0.148 4.593 4.350 0.157 0.000 0.305 177 T C 0.309 175.047 174.700 0.063 0.000 1.035 177 T CA 0.017 62.161 62.100 0.073 0.000 1.145 177 T CB -0.047 68.868 68.868 0.077 0.000 0.963 177 T HN 0.047 nan 8.240 nan 0.000 0.545 178 V N 5.131 125.069 119.914 0.039 0.000 2.472 178 V HA 0.485 4.699 4.120 0.157 0.000 0.290 178 V C 0.431 176.527 176.094 0.004 0.000 1.037 178 V CA -0.703 61.617 62.300 0.032 0.000 0.908 178 V CB 1.473 33.317 31.823 0.035 0.000 0.985 178 V HN 0.742 nan 8.190 nan 0.000 0.454 179 R N 2.147 122.666 120.500 0.031 0.000 2.803 179 R HA 0.775 5.209 4.340 0.157 0.000 0.276 179 R C -0.180 176.134 176.300 0.025 0.000 0.978 179 R CA -0.631 55.487 56.100 0.031 0.000 0.939 179 R CB 1.956 32.322 30.300 0.109 0.000 1.179 179 R HN 0.833 nan 8.270 nan 0.000 0.472 180 A N 1.658 124.484 122.820 0.010 0.000 2.475 180 A HA 0.029 4.443 4.320 0.157 0.000 0.239 180 A C 0.805 178.417 177.584 0.047 0.000 1.087 180 A CA 0.030 52.079 52.037 0.020 0.000 0.779 180 A CB 0.288 19.294 19.000 0.010 0.000 1.036 180 A HN 0.676 nan 8.150 nan 0.000 0.506 181 K N 0.574 120.998 120.400 0.041 0.000 2.152 181 K HA -0.162 4.252 4.320 0.157 0.000 0.206 181 K C 0.992 177.629 176.600 0.062 0.000 1.048 181 K CA 1.859 58.174 56.287 0.047 0.000 0.933 181 K CB -0.348 32.173 32.500 0.035 0.000 0.721 181 K HN 0.904 nan 8.250 nan 0.000 0.447 182 D N -1.382 119.055 120.400 0.062 0.000 2.340 182 D HA 0.037 4.771 4.640 0.157 0.000 0.220 182 D C 1.124 177.495 176.300 0.118 0.000 1.039 182 D CA 0.835 54.881 54.000 0.077 0.000 0.866 182 D CB 0.163 40.996 40.800 0.055 0.000 0.913 182 D HN 0.243 nan 8.370 nan 0.000 0.523 183 G N -0.251 108.632 108.800 0.139 0.000 2.213 183 G HA2 -0.239 3.815 3.960 0.157 0.000 0.226 183 G HA3 -0.239 3.815 3.960 0.157 0.000 0.226 183 G C -0.069 174.877 174.900 0.076 0.000 0.992 183 G CA -0.043 45.193 45.100 0.226 0.000 0.632 183 G HN 0.440 nan 8.290 nan 0.000 0.511 184 L N 2.400 123.638 121.223 0.025 0.000 2.462 184 L HA 0.701 5.135 4.340 0.157 0.000 0.272 184 L C 1.014 177.862 176.870 -0.037 0.000 1.166 184 L CA 0.150 54.975 54.840 -0.025 0.000 0.880 184 L CB 0.420 42.472 42.059 -0.012 0.000 1.142 184 L HN 0.959 nan 8.230 nan 0.000 0.473 185 A N 6.504 129.284 122.820 -0.066 0.000 2.520 185 A HA 0.278 4.693 4.320 0.157 0.000 0.245 185 A C 0.059 177.569 177.584 -0.123 0.000 1.072 185 A CA -0.349 51.645 52.037 -0.072 0.000 0.761 185 A CB -0.464 18.496 19.000 -0.068 0.000 1.004 185 A HN 0.788 nan 8.150 nan 0.000 0.499 186 L N 2.294 123.393 121.223 -0.207 0.000 2.453 186 L HA 0.390 4.824 4.340 0.157 0.000 0.272 186 L C 0.786 177.362 176.870 -0.491 0.000 1.182 186 L CA 0.287 54.861 54.840 -0.443 0.000 0.858 186 L CB 0.765 42.402 42.059 -0.704 0.000 1.120 186 L HN 0.759 nan 8.230 nan 0.000 0.474 187 S N 0.407 115.900 115.700 -0.345 0.000 2.556 187 S HA 0.187 4.752 4.470 0.157 0.000 0.280 187 S C 0.507 175.163 174.600 0.094 0.000 1.141 187 S CA -0.587 57.599 58.200 -0.024 0.000 0.883 187 S CB 1.760 64.960 63.200 -0.000 0.000 1.103 187 S HN 0.586 nan 8.310 nan 0.000 0.453 188 S N 2.952 118.790 115.700 0.230 0.000 2.420 188 S HA -0.091 4.473 4.470 0.157 0.000 0.237 188 S C 1.686 176.249 174.600 -0.062 0.000 1.023 188 S CA 0.992 59.236 58.200 0.073 0.000 0.991 188 S CB -0.229 62.972 63.200 0.002 0.000 0.792 188 S HN 0.678 nan 8.310 nan 0.000 0.488 189 R N 1.222 121.714 120.500 -0.013 0.000 2.307 189 R HA 0.133 4.567 4.340 0.157 0.000 0.199 189 R C 1.158 177.475 176.300 0.028 0.000 1.000 189 R CA 0.315 56.410 56.100 -0.009 0.000 1.023 189 R CB -0.260 30.060 30.300 0.034 0.000 0.908 189 R HN 0.336 nan 8.270 nan 0.000 0.473 190 N N 0.536 119.245 118.700 0.015 0.000 2.364 190 N HA -0.098 4.736 4.740 0.157 0.000 0.183 190 N C 1.689 177.220 175.510 0.035 0.000 1.022 190 N CA 1.172 54.232 53.050 0.016 0.000 0.883 190 N CB -0.360 38.123 38.487 -0.007 0.000 0.965 190 N HN 0.311 nan 8.380 nan 0.000 0.438 191 G N -1.121 107.702 108.800 0.039 0.000 2.470 191 G HA2 -0.239 3.815 3.960 0.157 0.000 0.220 191 G HA3 -0.239 3.815 3.960 0.157 0.000 0.220 191 G C 1.175 176.164 174.900 0.148 0.000 1.121 191 G CA 0.124 45.260 45.100 0.060 0.000 0.766 191 G HN 0.426 nan 8.290 nan 0.000 0.553 192 Y N 0.343 120.624 120.300 -0.031 0.000 2.490 192 Y HA 0.393 5.038 4.550 0.158 0.000 0.281 192 Y C 0.782 176.667 175.900 -0.026 0.000 1.174 192 Y CA -0.897 57.188 58.100 -0.025 0.000 1.295 192 Y CB 0.159 38.608 38.460 -0.019 0.000 1.062 192 Y HN -0.064 nan 8.280 nan 0.000 0.522 193 L N 1.249 122.484 121.223 0.020 0.000 2.397 193 L HA 0.113 4.547 4.340 0.157 0.000 0.271 193 L C 1.008 177.835 176.870 -0.073 0.000 1.148 193 L CA -0.384 54.421 54.840 -0.058 0.000 0.825 193 L CB 0.787 42.823 42.059 -0.038 0.000 1.117 193 L HN 0.136 nan 8.230 nan 0.000 0.456 194 T N -1.822 112.670 114.554 -0.105 0.000 2.813 194 T HA 0.041 4.485 4.350 0.157 0.000 0.297 194 T C 1.201 175.867 174.700 -0.058 0.000 1.036 194 T CA -0.554 61.497 62.100 -0.081 0.000 1.044 194 T CB 0.946 69.758 68.868 -0.094 0.000 0.993 194 T HN 0.723 nan 8.240 nan 0.000 0.535 195 E N 1.286 121.461 120.200 -0.042 0.000 2.097 195 E HA -0.269 4.175 4.350 0.157 0.000 0.196 195 E C 1.594 178.171 176.600 -0.039 0.000 1.000 195 E CA 1.776 58.157 56.400 -0.031 0.000 0.804 195 E CB -0.650 29.036 29.700 -0.022 0.000 0.740 195 E HN 0.905 nan 8.360 nan 0.000 0.454 196 E N 0.770 120.941 120.200 -0.048 0.000 2.072 196 E HA -0.129 4.315 4.350 0.157 0.000 0.191 196 E C 2.156 178.713 176.600 -0.072 0.000 0.985 196 E CA 1.032 57.401 56.400 -0.053 0.000 0.801 196 E CB -0.047 29.620 29.700 -0.055 0.000 0.750 196 E HN 0.461 nan 8.360 nan 0.000 0.452 197 E N 0.477 120.622 120.200 -0.092 0.000 2.110 197 E HA -0.208 4.236 4.350 0.157 0.000 0.193 197 E C 2.072 178.608 176.600 -0.106 0.000 0.988 197 E CA 0.721 57.044 56.400 -0.129 0.000 0.804 197 E CB -0.022 29.591 29.700 -0.145 0.000 0.745 197 E HN -0.058 nan 8.360 nan 0.000 0.458 198 R N 0.976 121.436 120.500 -0.066 0.000 2.159 198 R HA -0.144 4.291 4.340 0.157 0.000 0.237 198 R C 1.864 178.147 176.300 -0.028 0.000 1.131 198 R CA 1.338 57.414 56.100 -0.040 0.000 0.982 198 R CB -0.038 30.248 30.300 -0.023 0.000 0.868 198 R HN 0.076 nan 8.270 nan 0.000 0.453 199 Q N -0.333 119.448 119.800 -0.032 0.000 2.378 199 Q HA 0.057 4.491 4.340 0.157 0.000 0.205 199 Q C 1.983 177.976 176.000 -0.013 0.000 0.954 199 Q CA 0.918 56.711 55.803 -0.016 0.000 0.901 199 Q CB 0.133 28.862 28.738 -0.015 0.000 0.981 199 Q HN 0.448 nan 8.270 nan 0.000 0.483 200 I N 0.187 120.729 120.570 -0.047 0.000 2.480 200 I HA -0.127 4.137 4.170 0.157 0.000 0.251 200 I C 2.183 178.314 176.117 0.023 0.000 1.124 200 I CA 0.666 61.935 61.300 -0.052 0.000 1.444 200 I CB -0.303 37.587 38.000 -0.183 0.000 1.098 200 I HN 0.005 nan 8.210 nan 0.000 0.428 201 A N 1.748 124.566 122.820 -0.004 0.000 1.948 201 A HA -0.155 4.259 4.320 0.157 0.000 0.220 201 A C -0.097 177.593 177.584 0.176 0.000 1.177 201 A CA 1.816 53.927 52.037 0.124 0.000 0.636 201 A CB -1.955 17.069 19.000 0.041 0.000 0.815 201 A HN 0.276 nan 8.150 nan 0.000 0.449 202 P HA -0.151 nan 4.420 nan 0.000 0.221 202 P C 1.266 178.585 177.300 0.031 0.000 1.145 202 P CA 0.937 64.065 63.100 0.046 0.000 0.795 202 P CB -0.057 31.674 31.700 0.051 0.000 0.775 203 Q N -0.924 118.943 119.800 0.111 0.000 2.226 203 Q HA -0.140 4.294 4.340 0.157 0.000 0.204 203 Q C 2.023 177.971 176.000 -0.087 0.000 0.975 203 Q CA 0.934 56.784 55.803 0.078 0.000 0.866 203 Q CB -1.092 27.770 28.738 0.207 0.000 0.915 203 Q HN 0.286 nan 8.270 nan 0.000 0.440 204 L N 1.190 122.313 121.223 -0.167 0.000 1.989 204 L HA -0.200 4.235 4.340 0.157 0.000 0.211 204 L C 2.353 178.978 176.870 -0.408 0.000 1.071 204 L CA 2.462 57.037 54.840 -0.442 0.000 0.749 204 L CB -1.016 40.768 42.059 -0.457 0.000 0.890 204 L HN 0.259 nan 8.230 nan 0.000 0.431 205 S N -1.076 114.357 115.700 -0.444 0.000 2.382 205 S HA -0.233 4.331 4.470 0.157 0.000 0.228 205 S C 1.984 176.130 174.600 -0.756 0.000 1.027 205 S CA 1.289 58.977 58.200 -0.853 0.000 0.991 205 S CB -0.665 61.901 63.200 -1.057 0.000 0.823 205 S HN 0.550 nan 8.310 nan 0.000 0.469 206 K N 0.959 121.193 120.400 -0.276 0.000 2.057 206 K HA 0.073 4.487 4.320 0.157 0.000 0.207 206 K C 2.138 178.727 176.600 -0.017 0.000 1.049 206 K CA 1.615 57.912 56.287 0.016 0.000 0.931 206 K CB -0.460 32.076 32.500 0.060 0.000 0.714 206 K HN 0.422 nan 8.250 nan 0.000 0.440 207 I N 1.075 121.575 120.570 -0.117 0.000 2.252 207 I HA -0.263 4.001 4.170 0.157 0.000 0.245 207 I C 2.663 178.712 176.117 -0.113 0.000 1.102 207 I CA 0.964 62.201 61.300 -0.104 0.000 1.385 207 I CB -0.124 37.783 38.000 -0.155 0.000 1.064 207 I HN 0.222 nan 8.210 nan 0.000 0.414 208 M N 0.058 119.526 119.600 -0.221 0.000 2.117 208 M HA -0.247 4.327 4.480 0.157 0.000 0.262 208 M C 2.132 178.401 176.300 -0.051 0.000 1.065 208 M CA 2.040 57.213 55.300 -0.212 0.000 1.114 208 M CB -0.160 32.207 32.600 -0.387 0.000 1.361 208 M HN 0.252 nan 8.290 nan 0.000 0.408 209 W N 0.252 121.526 121.300 -0.042 0.000 2.402 209 W HA 0.031 4.785 4.660 0.157 0.000 0.286 209 W C 2.669 179.173 176.519 -0.025 0.000 1.221 209 W CA 1.180 58.508 57.345 -0.029 0.000 1.257 209 W CB -1.309 28.138 29.460 -0.022 0.000 1.120 209 W HN 0.402 nan 8.180 nan 0.000 0.551 210 A N 0.180 123.110 122.820 0.182 0.000 1.933 210 A HA -0.152 4.262 4.320 0.157 0.000 0.218 210 A C 2.104 179.724 177.584 0.061 0.000 1.175 210 A CA 1.444 53.539 52.037 0.096 0.000 0.628 210 A CB -0.946 18.089 19.000 0.059 0.000 0.814 210 A HN 0.261 nan 8.150 nan 0.000 0.444 211 L N -0.702 120.547 121.223 0.043 0.000 2.027 211 L HA -0.127 4.307 4.340 0.157 0.000 0.206 211 L C 2.867 179.762 176.870 0.042 0.000 1.074 211 L CA 1.433 56.286 54.840 0.022 0.000 0.745 211 L CB -0.403 41.651 42.059 -0.009 0.000 0.898 211 L HN 0.389 nan 8.230 nan 0.000 0.433 212 A N -0.396 122.470 122.820 0.076 0.000 1.940 212 A HA -0.302 4.113 4.320 0.157 0.000 0.219 212 A C 2.081 179.704 177.584 0.064 0.000 1.176 212 A CA 2.021 54.109 52.037 0.085 0.000 0.631 212 A CB -0.642 18.450 19.000 0.154 0.000 0.814 212 A HN 0.561 nan 8.150 nan 0.000 0.446 213 E N 0.274 120.513 120.200 0.066 0.000 2.077 213 E HA -0.152 4.292 4.350 0.157 0.000 0.193 213 E C 1.907 178.523 176.600 0.026 0.000 0.989 213 E CA 1.787 58.210 56.400 0.038 0.000 0.800 213 E CB -0.241 29.480 29.700 0.036 0.000 0.746 213 E HN 0.637 nan 8.360 nan 0.000 0.452 214 K N -0.456 119.959 120.400 0.026 0.000 2.057 214 K HA -0.081 4.334 4.320 0.157 0.000 0.207 214 K C 2.248 178.857 176.600 0.016 0.000 1.049 214 K CA 1.751 58.047 56.287 0.015 0.000 0.931 214 K CB -0.178 32.329 32.500 0.012 0.000 0.714 214 K HN 0.240 nan 8.250 nan 0.000 0.440 215 M N 0.154 119.768 119.600 0.024 0.000 2.229 215 M HA -0.097 4.478 4.480 0.157 0.000 0.264 215 M C 2.375 178.696 176.300 0.036 0.000 1.063 215 M CA 1.282 56.599 55.300 0.029 0.000 1.114 215 M CB -0.312 32.307 32.600 0.033 0.000 1.387 215 M HN 0.181 nan 8.290 nan 0.000 0.420 216 A N 0.576 123.416 122.820 0.033 0.000 1.972 216 A HA -0.078 4.336 4.320 0.157 0.000 0.219 216 A C 1.980 179.575 177.584 0.019 0.000 1.169 216 A CA 1.201 53.258 52.037 0.033 0.000 0.635 216 A CB -0.781 18.233 19.000 0.023 0.000 0.810 216 A HN 0.491 nan 8.150 nan 0.000 0.446 217 L N -1.527 119.698 121.223 0.005 0.000 2.599 217 L HA 0.189 4.624 4.340 0.157 0.000 0.230 217 L C 1.619 178.469 176.870 -0.034 0.000 1.141 217 L CA 0.581 55.412 54.840 -0.015 0.000 0.877 217 L CB -0.124 41.928 42.059 -0.011 0.000 1.009 217 L HN 0.599 nan 8.230 nan 0.000 0.447 218 G N -0.492 108.294 108.800 -0.023 0.000 2.192 218 G HA2 -0.191 3.863 3.960 0.157 0.000 0.193 218 G HA3 -0.191 3.863 3.960 0.157 0.000 0.193 218 G C 0.052 174.946 174.900 -0.010 0.000 0.999 218 G CA -0.571 44.505 45.100 -0.040 0.000 0.659 218 G HN 0.378 nan 8.290 nan 0.000 0.503 219 E N 0.364 120.564 120.200 0.000 0.000 2.384 219 E HA 0.425 4.869 4.350 0.157 0.000 0.266 219 E C 0.751 177.360 176.600 0.015 0.000 1.012 219 E CA -0.093 56.309 56.400 0.005 0.000 0.901 219 E CB 0.587 30.289 29.700 0.004 0.000 0.967 219 E HN 0.187 nan 8.360 nan 0.000 0.435 220 R N 1.588 122.097 120.500 0.015 0.000 2.538 220 R HA 0.049 4.483 4.340 0.157 0.000 0.372 220 R C -0.464 175.846 176.300 0.016 0.000 0.950 220 R CA -0.103 56.010 56.100 0.021 0.000 1.168 220 R CB 0.688 31.005 30.300 0.028 0.000 1.542 220 R HN 0.422 nan 8.270 nan 0.000 0.536 221 Q N 1.701 121.507 119.800 0.010 0.000 2.534 221 Q HA 0.161 4.596 4.340 0.157 0.000 0.223 221 Q C 1.356 177.358 176.000 0.005 0.000 1.239 221 Q CA -0.011 55.797 55.803 0.007 0.000 0.936 221 Q CB 0.622 29.362 28.738 0.003 0.000 1.457 221 Q HN 0.017 nan 8.270 nan 0.000 0.547 222 I N 0.990 121.566 120.570 0.009 0.000 2.179 222 I HA -0.246 4.019 4.170 0.157 0.000 0.242 222 I C 1.240 177.354 176.117 -0.004 0.000 1.088 222 I CA 1.180 62.485 61.300 0.007 0.000 1.357 222 I CB -0.536 37.476 38.000 0.020 0.000 1.051 222 I HN 0.376 nan 8.210 nan 0.000 0.409 223 D N 1.042 121.440 120.400 -0.002 0.000 2.144 223 D HA -0.100 4.634 4.640 0.157 0.000 0.199 223 D C 2.252 178.540 176.300 -0.019 0.000 0.984 223 D CA 1.471 55.464 54.000 -0.013 0.000 0.834 223 D CB -0.043 40.753 40.800 -0.007 0.000 0.955 223 D HN 0.316 nan 8.370 nan 0.000 0.465 224 A N 0.664 123.477 122.820 -0.012 0.000 1.897 224 A HA -0.071 4.344 4.320 0.157 0.000 0.215 224 A C 2.386 179.959 177.584 -0.018 0.000 1.181 224 A CA 0.668 52.696 52.037 -0.014 0.000 0.620 224 A CB -0.726 18.269 19.000 -0.008 0.000 0.821 224 A HN 0.162 nan 8.150 nan 0.000 0.443 225 L N -0.525 120.688 121.223 -0.016 0.000 2.012 225 L HA -0.215 4.219 4.340 0.157 0.000 0.210 225 L C 2.574 179.423 176.870 -0.035 0.000 1.073 225 L CA 1.347 56.175 54.840 -0.020 0.000 0.748 225 L CB -0.539 41.512 42.059 -0.013 0.000 0.891 225 L HN 0.378 nan 8.230 nan 0.000 0.431 226 L N -1.055 120.142 121.223 -0.044 0.000 2.093 226 L HA -0.151 4.283 4.340 0.157 0.000 0.208 226 L C 2.692 179.521 176.870 -0.070 0.000 1.085 226 L CA 0.799 55.598 54.840 -0.069 0.000 0.755 226 L CB -0.563 41.442 42.059 -0.090 0.000 0.904 226 L HN 0.250 nan 8.230 nan 0.000 0.435 227 E N 0.110 120.278 120.200 -0.053 0.000 2.110 227 E HA -0.250 4.195 4.350 0.157 0.000 0.193 227 E C 2.006 178.583 176.600 -0.039 0.000 0.988 227 E CA 1.119 57.492 56.400 -0.045 0.000 0.804 227 E CB 0.015 29.696 29.700 -0.032 0.000 0.745 227 E HN 0.370 nan 8.360 nan 0.000 0.458 228 E N 0.913 121.092 120.200 -0.035 0.000 2.072 228 E HA -0.068 4.376 4.350 0.157 0.000 0.191 228 E C 1.861 178.437 176.600 -0.040 0.000 0.985 228 E CA 1.357 57.739 56.400 -0.030 0.000 0.801 228 E CB -0.286 29.401 29.700 -0.023 0.000 0.750 228 E HN 0.157 nan 8.360 nan 0.000 0.452 229 A N 0.889 123.676 122.820 -0.056 0.000 1.902 229 A HA -0.042 4.372 4.320 0.157 0.000 0.217 229 A C 2.457 179.988 177.584 -0.088 0.000 1.181 229 A CA 2.167 54.156 52.037 -0.079 0.000 0.623 229 A CB -1.065 17.877 19.000 -0.097 0.000 0.818 229 A HN 0.380 nan 8.150 nan 0.000 0.443 230 A N -0.037 122.735 122.820 -0.080 0.000 1.877 230 A HA 0.124 4.538 4.320 0.157 0.000 0.216 230 A C 2.538 180.099 177.584 -0.039 0.000 1.186 230 A CA 2.264 54.260 52.037 -0.068 0.000 0.620 230 A CB -1.143 17.818 19.000 -0.064 0.000 0.822 230 A HN 1.115 nan 8.150 nan 0.000 0.443 231 A N -0.997 121.805 122.820 -0.031 0.000 1.892 231 A HA -0.242 4.173 4.320 0.157 0.000 0.218 231 A C 2.120 179.700 177.584 -0.006 0.000 1.188 231 A CA 1.847 53.875 52.037 -0.014 0.000 0.631 231 A CB -0.557 18.436 19.000 -0.013 0.000 0.822 231 A HN 0.530 nan 8.150 nan 0.000 0.447 232 Q N -0.397 119.392 119.800 -0.018 0.000 2.124 232 Q HA -0.079 4.355 4.340 0.157 0.000 0.202 232 Q C 2.202 178.204 176.000 0.003 0.000 0.977 232 Q CA 1.201 56.998 55.803 -0.010 0.000 0.850 232 Q CB -0.491 28.232 28.738 -0.025 0.000 0.901 232 Q HN 0.737 nan 8.270 nan 0.000 0.429 233 L N 0.084 121.287 121.223 -0.034 0.000 2.017 233 L HA -0.183 4.251 4.340 0.157 0.000 0.208 233 L C 2.445 179.401 176.870 0.144 0.000 1.073 233 L CA 0.835 55.668 54.840 -0.011 0.000 0.745 233 L CB -0.507 41.453 42.059 -0.166 0.000 0.894 233 L HN 0.164 nan 8.230 nan 0.000 0.432 234 L N -0.528 120.743 121.223 0.081 0.000 2.079 234 L HA -0.242 4.192 4.340 0.157 0.000 0.210 234 L C 2.825 179.740 176.870 0.075 0.000 1.081 234 L CA 1.225 56.115 54.840 0.084 0.000 0.752 234 L CB -0.462 41.622 42.059 0.042 0.000 0.896 234 L HN 0.250 nan 8.230 nan 0.000 0.433 235 R N 0.256 120.791 120.500 0.059 0.000 2.091 235 R HA -0.156 4.278 4.340 0.157 0.000 0.238 235 R C 1.942 178.277 176.300 0.058 0.000 1.136 235 R CA 1.952 58.079 56.100 0.045 0.000 0.959 235 R CB -0.119 30.201 30.300 0.033 0.000 0.856 235 R HN 0.399 nan 8.270 nan 0.000 0.437 236 V N -3.337 116.638 119.914 0.101 0.000 3.649 236 V HA 0.431 4.646 4.120 0.157 0.000 0.275 236 V C 0.877 177.012 176.094 0.068 0.000 1.281 236 V CA 0.593 62.953 62.300 0.101 0.000 1.143 236 V CB 0.394 32.306 31.823 0.148 0.000 0.892 236 V HN 0.479 nan 8.190 nan 0.000 0.441 237 G N -0.566 108.281 108.800 0.078 0.000 2.159 237 G HA2 -0.174 3.880 3.960 0.157 0.000 0.170 237 G HA3 -0.174 3.880 3.960 0.157 0.000 0.170 237 G C -0.320 174.546 174.900 -0.057 0.000 1.007 237 G CA -0.165 44.924 45.100 -0.018 0.000 0.672 237 G HN 0.453 nan 8.290 nan 0.000 0.507 238 F N 1.108 121.063 119.950 0.009 0.000 2.370 238 F HA 0.624 5.245 4.527 0.157 0.000 0.319 238 F C 1.010 176.837 175.800 0.045 0.000 1.129 238 F CA 0.097 58.116 58.000 0.031 0.000 1.109 238 F CB 1.523 40.532 39.000 0.015 0.000 1.262 238 F HN -0.081 nan 8.300 nan 0.000 0.534 239 T N 3.507 118.253 114.554 0.321 0.000 2.842 239 T HA 0.300 4.744 4.350 0.157 0.000 0.308 239 T C -2.635 172.225 174.700 0.268 0.000 1.041 239 T CA -1.585 60.653 62.100 0.229 0.000 0.964 239 T CB 0.938 69.901 68.868 0.158 0.000 0.972 239 T HN 0.112 nan 8.240 nan 0.000 0.460 240 P HA 0.170 nan 4.420 nan 0.000 0.266 240 P C 0.041 177.411 177.300 0.117 0.000 1.195 240 P CA -0.183 62.964 63.100 0.078 0.000 0.768 240 P CB 0.712 32.406 31.700 -0.011 0.000 0.838 241 D N 1.000 121.451 120.400 0.085 0.000 2.507 241 D HA 0.126 4.860 4.640 0.157 0.000 0.280 241 D C -0.071 176.206 176.300 -0.038 0.000 1.219 241 D CA -0.391 53.660 54.000 0.085 0.000 1.085 241 D CB 0.665 41.513 40.800 0.079 0.000 1.134 241 D HN 0.236 nan 8.370 nan 0.000 0.583 242 E N 0.392 120.554 120.200 -0.064 0.000 2.344 242 E HA 0.203 4.648 4.350 0.157 0.000 0.270 242 E C -0.380 175.909 176.600 -0.519 0.000 1.021 242 E CA -0.006 56.230 56.400 -0.273 0.000 0.887 242 E CB 0.815 30.414 29.700 -0.168 0.000 0.997 242 E HN 0.277 nan 8.360 nan 0.000 0.429 243 L N 3.034 123.850 121.223 -0.679 0.000 2.334 243 L HA 0.562 4.996 4.340 0.157 0.000 0.272 243 L C -0.349 175.977 176.870 -0.905 0.000 1.020 243 L CA -0.751 53.748 54.840 -0.568 0.000 0.812 243 L CB 0.649 42.534 42.059 -0.291 0.000 1.264 243 L HN 0.378 nan 8.230 nan 0.000 0.439 244 F N 1.566 121.496 119.950 -0.034 0.000 2.601 244 F HA 0.597 5.220 4.527 0.160 0.000 0.309 244 F C -0.400 175.376 175.800 -0.039 0.000 1.089 244 F CA -0.583 57.401 58.000 -0.026 0.000 0.940 244 F CB 1.850 40.842 39.000 -0.014 0.000 1.273 244 F HN 0.118 nan 8.300 nan 0.000 0.450 245 I N 3.555 124.223 120.570 0.163 0.000 2.439 245 I HA 0.542 4.807 4.170 0.157 0.000 0.285 245 I C -0.648 175.514 176.117 0.074 0.000 1.021 245 I CA -0.654 60.693 61.300 0.078 0.000 1.091 245 I CB 1.445 39.466 38.000 0.035 0.000 1.242 245 I HN 0.477 nan 8.210 nan 0.000 0.439 246 R N 3.040 123.565 120.500 0.041 0.000 2.888 246 R HA 0.357 4.791 4.340 0.157 0.000 0.264 246 R C -0.921 175.388 176.300 0.015 0.000 1.045 246 R CA -0.982 55.135 56.100 0.028 0.000 0.962 246 R CB 1.370 31.678 30.300 0.013 0.000 1.210 246 R HN 0.565 nan 8.270 nan 0.000 0.479 247 D N 0.793 121.205 120.400 0.021 0.000 2.458 247 D HA 0.045 4.780 4.640 0.157 0.000 0.243 247 D C 0.653 176.981 176.300 0.048 0.000 1.146 247 D CA 0.249 54.265 54.000 0.026 0.000 0.877 247 D CB 1.287 42.100 40.800 0.023 0.000 1.176 247 D HN 0.524 nan 8.370 nan 0.000 0.461 248 A N 4.135 126.990 122.820 0.059 0.000 2.015 248 A HA -0.154 4.261 4.320 0.157 0.000 0.219 248 A C 1.919 179.616 177.584 0.189 0.000 1.163 248 A CA 1.259 53.373 52.037 0.129 0.000 0.646 248 A CB -0.185 18.880 19.000 0.109 0.000 0.806 248 A HN 0.804 nan 8.150 nan 0.000 0.448 249 E N -0.566 119.693 120.200 0.097 0.000 2.060 249 E HA -0.113 4.331 4.350 0.157 0.000 0.189 249 E C 1.942 178.565 176.600 0.038 0.000 0.974 249 E CA 1.505 57.942 56.400 0.062 0.000 0.808 249 E CB 0.053 29.774 29.700 0.034 0.000 0.768 249 E HN 0.656 nan 8.360 nan 0.000 0.453 250 T N -2.188 112.385 114.554 0.032 0.000 3.014 250 T HA 0.169 4.614 4.350 0.157 0.000 0.250 250 T C 1.278 175.981 174.700 0.005 0.000 1.060 250 T CA 0.257 62.362 62.100 0.009 0.000 1.040 250 T CB 0.088 68.958 68.868 0.003 0.000 0.971 250 T HN 0.297 nan 8.240 nan 0.000 0.497 251 L N -0.524 120.716 121.223 0.028 0.000 4.696 251 L HA -0.184 4.250 4.340 0.157 0.000 0.425 251 L C 0.011 176.868 176.870 -0.022 0.000 1.115 251 L CA 0.349 55.194 54.840 0.009 0.000 0.996 251 L CB -1.801 40.254 42.059 -0.006 0.000 2.077 251 L HN 0.409 nan 8.230 nan 0.000 0.792 252 Q N 0.019 119.814 119.800 -0.009 0.000 2.249 252 Q HA 0.431 4.866 4.340 0.157 0.000 0.226 252 Q C -1.957 174.047 176.000 0.006 0.000 0.983 252 Q CA -1.764 54.034 55.803 -0.008 0.000 0.930 252 Q CB 0.214 28.949 28.738 -0.004 0.000 1.193 252 Q HN -0.064 nan 8.270 nan 0.000 0.508 253 P HA -0.024 nan 4.420 nan 0.000 0.266 253 P C -0.278 177.035 177.300 0.022 0.000 1.193 253 P CA 0.217 63.333 63.100 0.026 0.000 0.770 253 P CB 0.357 32.075 31.700 0.029 0.000 0.836 254 L N 1.803 123.042 121.223 0.026 0.000 2.485 254 L HA 0.174 4.609 4.340 0.157 0.000 0.275 254 L C 1.242 178.124 176.870 0.019 0.000 1.207 254 L CA 0.712 55.565 54.840 0.022 0.000 0.855 254 L CB -0.158 41.916 42.059 0.025 0.000 1.114 254 L HN 0.525 nan 8.230 nan 0.000 0.485 255 T N -1.431 113.132 114.554 0.016 0.000 2.831 255 T HA 0.207 4.651 4.350 0.157 0.000 0.287 255 T C 0.690 175.398 174.700 0.013 0.000 1.070 255 T CA -0.602 61.507 62.100 0.014 0.000 1.010 255 T CB 1.502 70.376 68.868 0.011 0.000 1.264 255 T HN 0.210 nan 8.240 nan 0.000 0.532 256 V N 0.700 120.621 119.914 0.012 0.000 2.469 256 V HA -0.134 4.080 4.120 0.157 0.000 0.251 256 V C 1.606 177.701 176.094 0.003 0.000 1.064 256 V CA 2.310 64.617 62.300 0.011 0.000 1.066 256 V CB -0.923 30.907 31.823 0.012 0.000 0.667 256 V HN 0.870 nan 8.190 nan 0.000 0.461 257 D N -0.041 120.360 120.400 0.002 0.000 2.347 257 D HA 0.018 4.752 4.640 0.157 0.000 0.215 257 D C 1.084 177.381 176.300 -0.005 0.000 0.976 257 D CA 0.357 54.355 54.000 -0.003 0.000 0.884 257 D CB -0.018 40.782 40.800 -0.001 0.000 0.915 257 D HN 0.442 nan 8.370 nan 0.000 0.526 258 S N 0.729 116.429 115.700 -0.001 0.000 2.533 258 S HA 0.074 4.638 4.470 0.157 0.000 0.282 258 S C 1.256 175.849 174.600 -0.010 0.000 1.304 258 S CA -0.058 58.143 58.200 0.001 0.000 1.063 258 S CB 1.493 64.699 63.200 0.009 0.000 0.881 258 S HN 0.182 nan 8.310 nan 0.000 0.493 259 Q N 0.972 120.767 119.800 -0.009 0.000 2.350 259 Q HA 0.201 4.635 4.340 0.157 0.000 0.225 259 Q C 0.311 176.307 176.000 -0.008 0.000 0.878 259 Q CA 0.240 56.031 55.803 -0.021 0.000 0.935 259 Q CB 0.630 29.356 28.738 -0.020 0.000 1.099 259 Q HN 0.667 nan 8.270 nan 0.000 0.527 260 Q N 0.057 119.862 119.800 0.008 0.000 2.284 260 Q HA 0.632 5.066 4.340 0.157 0.000 0.269 260 Q C -1.908 174.103 176.000 0.018 0.000 1.026 260 Q CA -0.483 55.331 55.803 0.017 0.000 0.831 260 Q CB 2.053 30.809 28.738 0.030 0.000 1.322 260 Q HN 0.166 nan 8.270 nan 0.000 0.419 261 A N 2.391 125.218 122.820 0.010 0.000 2.294 261 A HA 0.789 5.203 4.320 0.157 0.000 0.330 261 A C -1.274 176.287 177.584 -0.038 0.000 1.133 261 A CA -0.587 51.448 52.037 -0.002 0.000 0.836 261 A CB 1.896 20.899 19.000 0.005 0.000 1.190 261 A HN 0.511 nan 8.150 nan 0.000 0.492 262 V N 2.745 122.609 119.914 -0.082 0.000 2.487 262 V HA 0.521 4.735 4.120 0.157 0.000 0.298 262 V C -0.808 175.211 176.094 -0.125 0.000 1.028 262 V CA -0.622 61.560 62.300 -0.196 0.000 0.860 262 V CB 1.205 32.729 31.823 -0.497 0.000 0.991 262 V HN 0.693 nan 8.190 nan 0.000 0.427 263 I N 7.561 128.068 120.570 -0.106 0.000 2.352 263 I HA 0.351 4.615 4.170 0.157 0.000 0.290 263 I C -0.464 175.604 176.117 -0.083 0.000 1.036 263 I CA -0.081 61.180 61.300 -0.064 0.000 1.336 263 I CB 1.005 38.975 38.000 -0.051 0.000 1.407 263 I HN 0.380 nan 8.210 nan 0.000 0.497 264 L N 7.520 128.733 121.223 -0.016 0.000 2.316 264 L HA 0.495 4.929 4.340 0.157 0.000 0.280 264 L C -0.404 176.480 176.870 0.023 0.000 1.006 264 L CA -0.386 54.469 54.840 0.024 0.000 0.836 264 L CB 0.953 43.090 42.059 0.130 0.000 1.221 264 L HN 0.486 nan 8.230 nan 0.000 0.418 265 M N 3.044 122.615 119.600 -0.047 0.000 2.404 265 M HA 0.783 5.358 4.480 0.157 0.000 0.338 265 M C -0.296 175.949 176.300 -0.093 0.000 1.150 265 M CA -0.468 54.771 55.300 -0.102 0.000 1.016 265 M CB 1.886 34.379 32.600 -0.177 0.000 1.672 265 M HN 0.595 nan 8.290 nan 0.000 0.448 266 A N 1.998 124.750 122.820 -0.113 0.000 2.517 266 A HA 0.951 5.366 4.320 0.157 0.000 0.297 266 A C -1.486 176.019 177.584 -0.132 0.000 1.050 266 A CA -0.468 51.495 52.037 -0.124 0.000 0.694 266 A CB 1.645 20.593 19.000 -0.087 0.000 1.277 266 A HN 1.081 nan 8.150 nan 0.000 0.400 267 A N 0.783 123.517 122.820 -0.143 0.000 2.577 267 A HA 0.638 5.053 4.320 0.157 0.000 0.297 267 A C -1.786 175.832 177.584 0.057 0.000 1.060 267 A CA -0.496 51.539 52.037 -0.003 0.000 0.697 267 A CB 0.495 19.466 19.000 -0.048 0.000 1.281 267 A HN 1.045 nan 8.150 nan 0.000 0.402 268 W N 1.083 122.476 121.300 0.154 0.000 2.272 268 W HA 0.572 5.326 4.660 0.157 0.000 0.318 268 W C -0.136 176.449 176.519 0.111 0.000 1.255 268 W CA 0.028 57.439 57.345 0.111 0.000 1.200 268 W CB 1.445 30.935 29.460 0.050 0.000 1.170 268 W HN 0.516 nan 8.180 nan 0.000 0.549 269 L N 4.647 125.997 121.223 0.212 0.000 2.415 269 L HA 0.682 5.117 4.340 0.157 0.000 0.268 269 L C 0.622 177.479 176.870 -0.022 0.000 0.984 269 L CA 0.366 55.155 54.840 -0.085 0.000 0.853 269 L CB 0.675 42.500 42.059 -0.390 0.000 1.215 269 L HN 0.770 nan 8.230 nan 0.000 0.419 270 G N 4.563 113.341 108.800 -0.037 0.000 2.651 270 G HA2 -0.389 3.665 3.960 0.157 0.000 0.315 270 G HA3 -0.389 3.665 3.960 0.157 0.000 0.315 270 G C 0.759 175.689 174.900 0.049 0.000 1.258 270 G CA 0.673 45.745 45.100 -0.046 0.000 1.002 270 G HN 0.667 nan 8.290 nan 0.000 0.551 271 K N 1.465 121.847 120.400 -0.031 0.000 2.426 271 K HA 0.492 4.907 4.320 0.157 0.000 0.193 271 K C 1.088 177.898 176.600 0.350 0.000 1.028 271 K CA 0.559 56.893 56.287 0.078 0.000 1.047 271 K CB 0.378 32.693 32.500 -0.308 0.000 0.821 271 K HN 0.708 nan 8.250 nan 0.000 0.513 272 A N 2.052 125.019 122.820 0.246 0.000 2.309 272 A HA 0.329 4.743 4.320 0.157 0.000 0.298 272 A C -0.562 177.018 177.584 -0.006 0.000 1.165 272 A CA -0.510 51.626 52.037 0.166 0.000 0.821 272 A CB 0.455 19.507 19.000 0.086 0.000 1.102 272 A HN 0.193 nan 8.150 nan 0.000 0.500 273 R N 3.304 123.585 120.500 -0.366 0.000 2.239 273 R HA 0.537 4.971 4.340 0.157 0.000 0.332 273 R C -1.401 174.669 176.300 -0.383 0.000 0.988 273 R CA -0.311 55.312 56.100 -0.796 0.000 0.859 273 R CB 0.272 29.715 30.300 -1.427 0.000 1.148 273 R HN 0.750 nan 8.270 nan 0.000 0.482 274 L N 6.690 127.775 121.223 -0.230 0.000 2.325 274 L HA 0.555 4.989 4.340 0.157 0.000 0.279 274 L C 0.273 177.062 176.870 -0.135 0.000 1.054 274 L CA -0.945 53.829 54.840 -0.110 0.000 0.804 274 L CB 1.526 43.591 42.059 0.010 0.000 1.200 274 L HN 0.611 nan 8.230 nan 0.000 0.436 275 I N -1.580 118.926 120.570 -0.107 0.000 2.846 275 I HA 0.779 5.043 4.170 0.157 0.000 0.307 275 I C -1.343 174.723 176.117 -0.086 0.000 1.053 275 I CA -0.519 60.723 61.300 -0.096 0.000 1.050 275 I CB 2.463 40.422 38.000 -0.068 0.000 1.239 275 I HN 0.444 nan 8.210 nan 0.000 0.439 276 D N 1.535 121.879 120.400 -0.094 0.000 2.671 276 D HA 0.475 5.209 4.640 0.157 0.000 0.273 276 D C -1.954 174.291 176.300 -0.093 0.000 1.264 276 D CA -0.284 53.653 54.000 -0.105 0.000 0.788 276 D CB 2.518 43.204 40.800 -0.189 0.000 1.324 276 D HN 0.977 nan 8.370 nan 0.000 0.424 277 N N -0.107 118.542 118.700 -0.085 0.000 2.823 277 N HA 0.570 5.404 4.740 0.157 0.000 0.251 277 N C -1.882 173.590 175.510 -0.063 0.000 1.392 277 N CA -0.716 52.277 53.050 -0.094 0.000 0.864 277 N CB 1.847 40.265 38.487 -0.115 0.000 1.481 277 N HN 0.200 nan 8.380 nan 0.000 0.508 278 Q N 0.533 120.292 119.800 -0.068 0.000 2.295 278 Q HA 0.508 4.942 4.340 0.157 0.000 0.268 278 Q C -2.029 173.957 176.000 -0.023 0.000 1.010 278 Q CA -0.420 55.396 55.803 0.023 0.000 0.856 278 Q CB 1.538 30.346 28.738 0.117 0.000 1.349 278 Q HN 0.734 nan 8.270 nan 0.000 0.412 279 L N 2.911 124.137 121.223 0.006 0.000 2.397 279 L HA 0.648 5.082 4.340 0.157 0.000 0.271 279 L C -0.552 176.335 176.870 0.029 0.000 1.148 279 L CA -0.796 54.043 54.840 -0.001 0.000 0.825 279 L CB 1.142 43.222 42.059 0.036 0.000 1.117 279 L HN 0.442 nan 8.230 nan 0.000 0.456 280 V N 1.490 121.415 119.914 0.019 0.000 2.482 280 V HA 0.175 4.389 4.120 0.157 0.000 0.295 280 V C -0.496 175.614 176.094 0.026 0.000 1.026 280 V CA -0.763 61.555 62.300 0.029 0.000 0.856 280 V CB 1.729 33.569 31.823 0.029 0.000 1.001 280 V HN 0.620 nan 8.190 nan 0.000 0.424 281 D N 3.914 124.330 120.400 0.027 0.000 2.371 281 D HA 0.221 4.955 4.640 0.157 0.000 0.256 281 D C 0.718 177.035 176.300 0.028 0.000 1.193 281 D CA 0.147 54.160 54.000 0.022 0.000 0.881 281 D CB 1.438 42.249 40.800 0.019 0.000 1.143 281 D HN 0.487 nan 8.370 nan 0.000 0.473 282 L N 3.197 124.427 121.223 0.011 0.000 2.592 282 L HA 0.183 4.617 4.340 0.157 0.000 0.227 282 L C 1.134 177.963 176.870 -0.067 0.000 1.127 282 L CA -0.017 54.833 54.840 0.017 0.000 0.884 282 L CB 0.016 42.078 42.059 0.005 0.000 1.065 282 L HN 0.097 nan 8.230 nan 0.000 0.457 283 R N 0.810 121.254 120.500 -0.094 0.000 2.441 283 R HA 0.356 4.790 4.340 0.157 0.000 0.284 283 R C -0.386 175.822 176.300 -0.152 0.000 1.070 283 R CA -0.153 55.814 56.100 -0.221 0.000 1.047 283 R CB 0.648 30.880 30.300 -0.113 0.000 1.016 283 R HN 0.214 nan 8.270 nan 0.000 0.477 284 H N 0.000 119.073 119.070 0.005 0.000 2.539 284 H HA 0.000 4.650 4.556 0.157 0.000 0.296 284 H CA 0.000 56.050 56.048 0.003 0.000 1.023 284 H CB 0.000 29.764 29.762 0.003 0.000 1.292 284 H HN 0.000 nan 8.280 nan 0.000 0.496