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 3fk4_1_B DATA FIRST_RESID 3 DATA SEQUENCE GIIATYLIHD DSHNLEKKAE QIALGLTIGX XXXLPHLLQE QLKQHKGNVI DATA SEQUENCE HVEELAEHEH TNSYLRKKVK RGIIKIEYPL LNFSPDLPAI LTTTFGKLSL DATA SEQUENCE DGEVKLIDLT FSDELKKHFP GPKFGIDGIR NLLQVHDRPL LMSIFKGMIG DATA SEQUENCE RNIGYLKTQL RDQAIGGVDI VKDDEILFXX XLTPLTKRIV SGKEVLQSVY DATA SEQUENCE ETYGHKTLYA VNLTGRTFDL KENAKRAVQA GADILLFNVF AYGLDVLQSL DATA SEQUENCE AEDDEIPVPI MAHPAVSGAY SASKLYGVSS PLLLGKLLRY AGADFSLFPS DATA SEQUENCE PYXXXXXXKE EALAISKYLT EDDASFKKSF SVPSAGIHPG FVPFIVRDFG DATA SEQUENCE KDVVINAGGG IHGHPNGAQG GGKAFRTAID ATLQNKPLHE VDDINLHSAL DATA SEQUENCE QIWG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 175.021 174.900 0.202 0.000 0.946 3 G CA 0.000 45.179 45.100 0.132 0.000 0.502 4 I N 1.451 122.166 120.570 0.241 0.000 2.680 4 I HA 0.534 4.703 4.170 -0.001 0.000 0.291 4 I C -1.556 174.665 176.117 0.175 0.000 1.244 4 I CA -0.782 60.606 61.300 0.147 0.000 1.042 4 I CB 1.764 39.786 38.000 0.037 0.000 1.277 4 I HN 0.285 nan 8.210 nan 0.000 0.423 5 I N 6.495 127.130 120.570 0.109 0.000 2.354 5 I HA 0.534 4.704 4.170 -0.001 0.000 0.292 5 I C 0.315 176.460 176.117 0.047 0.000 0.989 5 I CA -0.562 60.798 61.300 0.099 0.000 1.188 5 I CB 1.883 39.924 38.000 0.068 0.000 1.342 5 I HN 0.655 nan 8.210 nan 0.000 0.457 6 A N 4.532 127.387 122.820 0.058 0.000 2.305 6 A HA 0.736 5.055 4.320 -0.001 0.000 0.322 6 A C -0.236 177.132 177.584 -0.360 0.000 1.187 6 A CA -0.383 51.540 52.037 -0.190 0.000 0.825 6 A CB 0.797 19.680 19.000 -0.195 0.000 1.164 6 A HN 0.642 nan 8.150 nan 0.000 0.498 7 T N 2.747 117.042 114.554 -0.431 0.000 2.770 7 T HA 0.559 4.908 4.350 -0.001 0.000 0.283 7 T C -1.125 173.335 174.700 -0.400 0.000 0.988 7 T CA 0.231 62.166 62.100 -0.276 0.000 0.957 7 T CB 0.099 68.903 68.868 -0.105 0.000 0.930 7 T HN 0.428 nan 8.240 nan 0.000 0.443 8 Y N 1.727 122.055 120.300 0.047 0.000 2.509 8 Y HA 0.669 5.218 4.550 -0.001 0.000 0.341 8 Y C -0.227 175.692 175.900 0.032 0.000 1.038 8 Y CA -1.568 56.558 58.100 0.044 0.000 1.089 8 Y CB 1.249 39.767 38.460 0.098 0.000 1.241 8 Y HN 0.414 nan 8.280 nan 0.000 0.468 9 L N 4.768 126.111 121.223 0.199 0.000 2.276 9 L HA 0.621 4.960 4.340 -0.001 0.000 0.286 9 L C -1.209 175.754 176.870 0.155 0.000 1.024 9 L CA -0.537 54.373 54.840 0.116 0.000 0.826 9 L CB 0.495 42.608 42.059 0.090 0.000 1.211 9 L HN 0.704 nan 8.230 nan 0.000 0.422 10 I N 3.625 124.243 120.570 0.080 0.000 2.569 10 I HA 0.426 4.595 4.170 -0.001 0.000 0.296 10 I C -1.089 175.014 176.117 -0.024 0.000 1.028 10 I CA -0.712 60.644 61.300 0.093 0.000 1.082 10 I CB 1.566 39.597 38.000 0.051 0.000 1.264 10 I HN 0.699 nan 8.210 nan 0.000 0.429 11 H N 4.584 123.621 119.070 -0.054 0.000 2.572 11 H HA 0.276 4.832 4.556 -0.001 0.000 0.248 11 H C -0.966 174.307 175.328 -0.091 0.000 1.397 11 H CA -0.562 55.437 56.048 -0.082 0.000 1.319 11 H CB 0.096 29.812 29.762 -0.077 0.000 1.452 11 H HN 0.383 nan 8.280 nan 0.000 0.535 12 D N 1.477 121.835 120.400 -0.071 0.000 2.401 12 D HA -0.051 4.589 4.640 -0.001 0.000 0.254 12 D C 0.382 176.543 176.300 -0.233 0.000 1.192 12 D CA -0.067 53.866 54.000 -0.113 0.000 0.885 12 D CB 0.683 41.411 40.800 -0.121 0.000 1.147 12 D HN 0.638 nan 8.370 nan 0.000 0.478 13 D N 0.297 120.608 120.400 -0.148 0.000 2.325 13 D HA -0.020 4.620 4.640 -0.001 0.000 0.225 13 D C 0.775 177.030 176.300 -0.075 0.000 1.096 13 D CA -0.087 53.822 54.000 -0.152 0.000 0.844 13 D CB 0.060 40.847 40.800 -0.022 0.000 0.925 13 D HN 0.133 nan 8.370 nan 0.000 0.513 14 S N -1.421 114.228 115.700 -0.085 0.000 2.603 14 S HA 0.069 4.539 4.470 -0.001 0.000 0.232 14 S C -0.093 174.589 174.600 0.135 0.000 1.016 14 S CA -0.615 57.624 58.200 0.066 0.000 0.976 14 S CB -0.748 62.468 63.200 0.027 0.000 0.921 14 S HN 0.216 nan 8.310 nan 0.000 0.516 15 H N 1.988 121.057 119.070 -0.001 0.000 2.415 15 H HA -0.109 4.446 4.556 -0.001 0.000 0.323 15 H C -0.127 175.194 175.328 -0.012 0.000 1.035 15 H CA 1.088 57.131 56.048 -0.009 0.000 1.098 15 H CB -1.916 27.843 29.762 -0.005 0.000 1.575 15 H HN 0.452 nan 8.280 nan 0.000 0.387 16 N N 0.713 119.435 118.700 0.038 0.000 2.884 16 N HA 0.062 4.801 4.740 -0.001 0.000 0.211 16 N C 0.741 176.245 175.510 -0.009 0.000 1.442 16 N CA -0.223 52.840 53.050 0.022 0.000 0.757 16 N CB 0.153 38.656 38.487 0.027 0.000 1.461 16 N HN 0.306 nan 8.380 nan 0.000 0.557 17 L N 0.118 121.327 121.223 -0.023 0.000 2.043 17 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 17 L C 2.082 178.933 176.870 -0.032 0.000 1.075 17 L CA 1.322 56.140 54.840 -0.038 0.000 0.752 17 L CB -0.129 41.898 42.059 -0.054 0.000 0.891 17 L HN 0.370 nan 8.230 nan 0.000 0.432 18 E N 0.558 120.741 120.200 -0.028 0.000 2.153 18 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 18 E C 2.013 178.604 176.600 -0.016 0.000 0.988 18 E CA 1.281 57.666 56.400 -0.025 0.000 0.811 18 E CB 0.076 29.763 29.700 -0.021 0.000 0.746 18 E HN 0.179 nan 8.360 nan 0.000 0.466 19 K N 0.239 120.632 120.400 -0.011 0.000 2.044 19 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 19 K C 1.924 178.518 176.600 -0.010 0.000 1.049 19 K CA 1.293 57.576 56.287 -0.006 0.000 0.945 19 K CB -0.138 32.362 32.500 -0.000 0.000 0.724 19 K HN -0.103 nan 8.250 nan 0.000 0.440 20 K N 0.404 120.796 120.400 -0.014 0.000 2.097 20 K HA 0.028 4.348 4.320 -0.001 0.000 0.206 20 K C 1.750 178.336 176.600 -0.023 0.000 1.049 20 K CA 1.441 57.716 56.287 -0.020 0.000 0.933 20 K CB -0.567 31.917 32.500 -0.026 0.000 0.717 20 K HN 0.234 nan 8.250 nan 0.000 0.442 21 A N 0.540 123.348 122.820 -0.019 0.000 1.845 21 A HA -0.198 4.121 4.320 -0.001 0.000 0.215 21 A C 2.149 179.726 177.584 -0.011 0.000 1.195 21 A CA 2.029 54.059 52.037 -0.013 0.000 0.616 21 A CB -0.834 18.159 19.000 -0.011 0.000 0.832 21 A HN 0.428 nan 8.150 nan 0.000 0.443 22 E N -0.583 119.610 120.200 -0.011 0.000 2.118 22 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 22 E C 2.113 178.711 176.600 -0.005 0.000 0.992 22 E CA 1.727 58.122 56.400 -0.008 0.000 0.804 22 E CB -0.248 29.448 29.700 -0.006 0.000 0.741 22 E HN 0.612 nan 8.360 nan 0.000 0.458 23 Q N 0.174 119.971 119.800 -0.006 0.000 2.050 23 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 23 Q C 2.044 178.044 176.000 -0.000 0.000 0.980 23 Q CA 1.979 57.780 55.803 -0.003 0.000 0.840 23 Q CB -0.277 28.456 28.738 -0.008 0.000 0.898 23 Q HN 0.471 nan 8.270 nan 0.000 0.424 24 I N -0.038 120.527 120.570 -0.009 0.000 2.252 24 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 24 I C 2.160 178.301 176.117 0.039 0.000 1.102 24 I CA 0.937 62.236 61.300 -0.001 0.000 1.385 24 I CB -0.526 37.443 38.000 -0.052 0.000 1.064 24 I HN 0.267 nan 8.210 nan 0.000 0.414 25 A N 0.636 123.459 122.820 0.005 0.000 2.070 25 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 25 A C 2.263 179.855 177.584 0.013 0.000 1.159 25 A CA 1.332 53.350 52.037 -0.031 0.000 0.656 25 A CB -0.480 18.483 19.000 -0.061 0.000 0.800 25 A HN 0.391 nan 8.150 nan 0.000 0.453 26 L N -1.705 119.534 121.223 0.027 0.000 2.189 26 L HA 0.084 4.424 4.340 -0.001 0.000 0.199 26 L C 2.808 179.712 176.870 0.056 0.000 1.074 26 L CA 0.814 55.676 54.840 0.037 0.000 0.783 26 L CB -0.872 41.200 42.059 0.023 0.000 0.955 26 L HN 0.421 nan 8.230 nan 0.000 0.460 27 G N 0.344 109.173 108.800 0.047 0.000 2.462 27 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 27 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 27 G C 1.415 176.359 174.900 0.073 0.000 1.121 27 G CA 0.509 45.636 45.100 0.046 0.000 0.758 27 G HN 0.248 nan 8.290 nan 0.000 0.559 28 L N 0.983 122.282 121.223 0.128 0.000 2.611 28 L HA 0.216 4.556 4.340 -0.001 0.000 0.229 28 L C 1.877 178.890 176.870 0.238 0.000 1.137 28 L CA 0.651 55.605 54.840 0.190 0.000 0.901 28 L CB -0.270 41.982 42.059 0.322 0.000 1.098 28 L HN 0.412 nan 8.230 nan 0.000 0.456 29 T N -2.679 111.985 114.554 0.183 0.000 1.832 29 T HA 0.337 4.687 4.350 -0.001 0.000 0.171 29 T C 0.303 175.071 174.700 0.114 0.000 0.718 29 T CA -0.386 61.825 62.100 0.185 0.000 0.980 29 T CB -0.129 68.856 68.868 0.195 0.000 3.173 29 T HN -0.080 nan 8.240 nan 0.000 0.399 30 I N 1.204 121.834 120.570 0.100 0.000 2.886 30 I HA 0.818 4.987 4.170 -0.001 0.000 0.299 30 I C 0.681 176.823 176.117 0.041 0.000 1.044 30 I CA -0.496 60.841 61.300 0.062 0.000 1.310 30 I CB 0.230 38.273 38.000 0.071 0.000 1.441 30 I HN 1.180 nan 8.210 nan 0.000 0.578 37 P HA -0.000 nan 4.420 nan 0.000 0.269 37 P C 0.237 177.580 177.300 0.071 0.000 1.209 37 P CA 0.099 63.233 63.100 0.056 0.000 0.776 37 P CB 0.848 32.575 31.700 0.045 0.000 0.876 38 H N 2.558 121.633 119.070 0.010 0.000 2.292 38 H HA -0.185 4.370 4.556 -0.001 0.000 0.292 38 H C 1.741 177.076 175.328 0.012 0.000 1.100 38 H CA 2.190 58.245 56.048 0.010 0.000 1.238 38 H CB -0.533 29.233 29.762 0.008 0.000 1.355 38 H HN 0.295 nan 8.280 nan 0.000 0.484 39 L N -0.672 120.555 121.223 0.008 0.000 2.127 39 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 39 L C 2.454 179.282 176.870 -0.070 0.000 1.089 39 L CA 0.987 55.798 54.840 -0.048 0.000 0.757 39 L CB -0.399 41.677 42.059 0.027 0.000 0.899 39 L HN 0.334 nan 8.230 nan 0.000 0.434 40 L N -0.459 120.741 121.223 -0.040 0.000 2.095 40 L HA -0.161 4.179 4.340 -0.001 0.000 0.204 40 L C 2.521 179.367 176.870 -0.040 0.000 1.080 40 L CA 1.581 56.406 54.840 -0.024 0.000 0.759 40 L CB -0.475 41.582 42.059 -0.003 0.000 0.914 40 L HN 0.182 nan 8.230 nan 0.000 0.439 41 Q N -0.584 119.176 119.800 -0.066 0.000 2.135 41 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 41 Q C 2.024 177.965 176.000 -0.099 0.000 0.981 41 Q CA 1.689 57.453 55.803 -0.067 0.000 0.856 41 Q CB -0.147 28.551 28.738 -0.066 0.000 0.902 41 Q HN 0.515 nan 8.270 nan 0.000 0.425 42 E N 0.801 120.884 120.200 -0.195 0.000 2.077 42 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 42 E C 2.018 178.569 176.600 -0.081 0.000 0.989 42 E CA 1.512 57.805 56.400 -0.178 0.000 0.800 42 E CB -0.134 29.410 29.700 -0.262 0.000 0.746 42 E HN 0.618 nan 8.360 nan 0.000 0.452 43 Q N 0.087 119.857 119.800 -0.050 0.000 2.245 43 Q HA 0.006 4.345 4.340 -0.001 0.000 0.201 43 Q C 2.252 178.286 176.000 0.058 0.000 0.955 43 Q CA 0.683 56.482 55.803 -0.007 0.000 0.870 43 Q CB -0.264 28.483 28.738 0.016 0.000 0.945 43 Q HN 0.223 nan 8.270 nan 0.000 0.461 44 L N 0.411 121.680 121.223 0.075 0.000 2.156 44 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 44 L C 2.143 179.094 176.870 0.135 0.000 1.095 44 L CA 0.585 55.525 54.840 0.166 0.000 0.770 44 L CB -0.199 41.907 42.059 0.078 0.000 0.914 44 L HN 0.126 nan 8.230 nan 0.000 0.439 45 K N 0.396 120.819 120.400 0.038 0.000 2.280 45 K HA -0.176 4.143 4.320 -0.001 0.000 0.202 45 K C 1.899 178.495 176.600 -0.008 0.000 1.047 45 K CA 1.066 57.362 56.287 0.015 0.000 0.942 45 K CB -0.246 32.247 32.500 -0.012 0.000 0.739 45 K HN 0.512 nan 8.250 nan 0.000 0.457 46 Q N -0.473 119.288 119.800 -0.065 0.000 2.291 46 Q HA -0.131 4.209 4.340 -0.001 0.000 0.206 46 Q C 0.833 176.689 176.000 -0.240 0.000 0.976 46 Q CA 1.175 56.868 55.803 -0.182 0.000 0.875 46 Q CB -0.178 28.380 28.738 -0.300 0.000 0.927 46 Q HN 0.587 nan 8.270 nan 0.000 0.450 47 H N 0.185 119.261 119.070 0.008 0.000 2.529 47 H HA 0.097 4.652 4.556 -0.001 0.000 0.277 47 H C -0.298 175.059 175.328 0.047 0.000 1.004 47 H CA -0.140 55.925 56.048 0.029 0.000 1.167 47 H CB 0.194 29.974 29.762 0.029 0.000 1.445 47 H HN 0.102 nan 8.280 nan 0.000 0.554 48 K N 0.509 120.975 120.400 0.111 0.000 2.174 48 K HA 0.409 4.729 4.320 -0.001 0.000 0.275 48 K C 0.479 177.107 176.600 0.046 0.000 1.015 48 K CA -0.732 55.603 56.287 0.080 0.000 0.933 48 K CB 1.254 33.783 32.500 0.048 0.000 1.025 48 K HN 0.066 nan 8.250 nan 0.000 0.463 49 G N 2.049 110.865 108.800 0.027 0.000 2.467 49 G HA2 0.173 4.133 3.960 -0.001 0.000 0.257 49 G HA3 0.173 4.133 3.960 -0.001 0.000 0.257 49 G C -1.031 173.820 174.900 -0.082 0.000 1.227 49 G CA -0.936 44.116 45.100 -0.080 0.000 0.835 49 G HN 0.823 nan 8.290 nan 0.000 0.556 50 N N 0.066 118.697 118.700 -0.116 0.000 2.346 50 N HA 0.349 5.088 4.740 -0.001 0.000 0.289 50 N C -0.778 174.690 175.510 -0.069 0.000 1.027 50 N CA -0.820 52.190 53.050 -0.065 0.000 0.864 50 N CB 2.879 41.345 38.487 -0.036 0.000 1.370 50 N HN 0.245 nan 8.380 nan 0.000 0.481 51 V N 3.549 123.441 119.914 -0.037 0.000 2.446 51 V HA 0.033 4.153 4.120 -0.001 0.000 0.276 51 V C 1.114 177.215 176.094 0.011 0.000 1.030 51 V CA 0.104 62.396 62.300 -0.014 0.000 1.033 51 V CB 0.344 32.163 31.823 -0.007 0.000 0.993 51 V HN 0.747 nan 8.190 nan 0.000 0.477 52 I N 3.306 123.897 120.570 0.035 0.000 2.867 52 I HA 0.176 4.346 4.170 -0.001 0.000 0.265 52 I C 0.677 176.880 176.117 0.144 0.000 1.162 52 I CA 1.073 62.413 61.300 0.067 0.000 1.471 52 I CB -0.580 37.457 38.000 0.061 0.000 1.123 52 I HN 0.798 nan 8.210 nan 0.000 0.440 53 H N -0.486 118.592 119.070 0.013 0.000 3.112 53 H HA 0.566 5.121 4.556 -0.001 0.000 0.347 53 H C -1.705 173.635 175.328 0.020 0.000 1.188 53 H CA -0.559 55.497 56.048 0.014 0.000 1.240 53 H CB 1.707 31.477 29.762 0.013 0.000 1.920 53 H HN -0.283 nan 8.280 nan 0.000 0.535 54 V N 4.777 124.299 119.914 -0.653 0.000 2.488 54 V HA 0.337 4.457 4.120 -0.001 0.000 0.293 54 V C -0.574 175.169 176.094 -0.585 0.000 1.027 54 V CA -0.678 61.344 62.300 -0.462 0.000 0.862 54 V CB 1.481 33.185 31.823 -0.198 0.000 1.008 54 V HN 0.779 nan 8.190 nan 0.000 0.428 55 E N 3.435 123.365 120.200 -0.449 0.000 2.234 55 E HA 0.430 4.780 4.350 -0.001 0.000 0.266 55 E C -0.986 175.552 176.600 -0.104 0.000 0.877 55 E CA -0.536 55.736 56.400 -0.213 0.000 0.758 55 E CB 2.526 32.221 29.700 -0.008 0.000 1.170 55 E HN 0.818 nan 8.360 nan 0.000 0.415 56 E N 4.031 124.187 120.200 -0.074 0.000 2.319 56 E HA 0.392 4.742 4.350 -0.001 0.000 0.268 56 E C -0.814 175.750 176.600 -0.060 0.000 1.050 56 E CA -0.404 55.955 56.400 -0.068 0.000 0.878 56 E CB 0.877 30.546 29.700 -0.052 0.000 1.066 56 E HN 0.413 nan 8.360 nan 0.000 0.406 57 L N 1.887 123.057 121.223 -0.089 0.000 2.279 57 L HA 0.608 4.947 4.340 -0.001 0.000 0.262 57 L C -0.182 176.628 176.870 -0.100 0.000 1.019 57 L CA -1.347 53.436 54.840 -0.094 0.000 0.823 57 L CB 1.665 43.641 42.059 -0.140 0.000 1.358 57 L HN 0.652 nan 8.230 nan 0.000 0.432 58 A N 0.766 123.544 122.820 -0.070 0.000 2.531 58 A HA 0.084 4.403 4.320 -0.001 0.000 0.236 58 A C 0.053 177.595 177.584 -0.070 0.000 1.062 58 A CA 0.109 52.130 52.037 -0.027 0.000 0.760 58 A CB 0.024 19.050 19.000 0.043 0.000 0.995 58 A HN 0.761 nan 8.150 nan 0.000 0.501 59 E N 1.034 121.233 120.200 -0.002 0.000 2.366 59 E HA 0.174 4.524 4.350 -0.001 0.000 0.266 59 E C -0.732 175.972 176.600 0.173 0.000 1.051 59 E CA -0.152 56.256 56.400 0.013 0.000 0.884 59 E CB 0.277 30.002 29.700 0.042 0.000 1.006 59 E HN 0.771 nan 8.360 nan 0.000 0.417 60 H N 3.695 122.771 119.070 0.009 0.000 2.685 60 H HA 0.105 4.660 4.556 -0.001 0.000 0.307 60 H C 0.250 175.606 175.328 0.046 0.000 1.017 60 H CA -0.613 55.441 56.048 0.009 0.000 1.237 60 H CB 1.277 31.068 29.762 0.048 0.000 1.409 60 H HN 0.679 nan 8.280 nan 0.000 0.488 61 E N 1.854 122.124 120.200 0.117 0.000 2.110 61 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 61 E C 1.053 177.790 176.600 0.230 0.000 0.988 61 E CA 0.894 57.376 56.400 0.138 0.000 0.804 61 E CB 0.178 29.939 29.700 0.101 0.000 0.745 61 E HN 0.740 nan 8.360 nan 0.000 0.458 62 H N -0.312 118.806 119.070 0.080 0.000 2.387 62 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 62 H C 2.207 177.612 175.328 0.128 0.000 1.099 62 H CA 1.245 57.336 56.048 0.072 0.000 1.315 62 H CB 0.136 29.906 29.762 0.013 0.000 1.380 62 H HN 0.091 nan 8.280 nan 0.000 0.513 63 T N 0.794 115.521 114.554 0.288 0.000 2.737 63 T HA -0.136 4.214 4.350 -0.001 0.000 0.265 63 T C 1.833 176.681 174.700 0.245 0.000 1.038 63 T CA 1.032 63.294 62.100 0.270 0.000 1.144 63 T CB -0.182 68.855 68.868 0.281 0.000 0.866 63 T HN 0.408 nan 8.240 nan 0.000 0.434 64 N N 1.101 119.926 118.700 0.209 0.000 2.061 64 N HA -0.111 4.629 4.740 -0.001 0.000 0.193 64 N C 2.169 177.762 175.510 0.137 0.000 1.030 64 N CA 1.350 54.495 53.050 0.158 0.000 0.856 64 N CB -0.606 37.968 38.487 0.144 0.000 1.023 64 N HN 0.302 nan 8.380 nan 0.000 0.424 65 S N 0.014 115.808 115.700 0.157 0.000 2.356 65 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 65 S C 1.967 176.644 174.600 0.129 0.000 1.032 65 S CA 0.742 59.017 58.200 0.125 0.000 1.005 65 S CB -0.470 62.804 63.200 0.123 0.000 0.867 65 S HN 0.415 nan 8.310 nan 0.000 0.449 66 Y N 1.975 122.306 120.300 0.052 0.000 2.128 66 Y HA -0.017 4.533 4.550 -0.001 0.000 0.284 66 Y C 1.815 177.738 175.900 0.039 0.000 1.154 66 Y CA 1.742 59.864 58.100 0.037 0.000 1.149 66 Y CB -0.433 38.050 38.460 0.038 0.000 0.976 66 Y HN 0.275 nan 8.280 nan 0.000 0.505 67 L N -0.107 121.089 121.223 -0.044 0.000 2.552 67 L HA -0.009 4.331 4.340 -0.001 0.000 0.227 67 L C 0.836 177.659 176.870 -0.077 0.000 1.146 67 L CA 0.750 55.520 54.840 -0.115 0.000 0.858 67 L CB -0.308 41.761 42.059 0.017 0.000 0.969 67 L HN 0.150 nan 8.230 nan 0.000 0.451 68 R N 0.814 121.293 120.500 -0.035 0.000 3.651 68 R HA -0.190 4.150 4.340 -0.001 0.000 0.292 68 R C -0.408 175.899 176.300 0.013 0.000 1.161 68 R CA 0.943 57.035 56.100 -0.014 0.000 0.787 68 R CB -1.870 28.405 30.300 -0.043 0.000 1.249 68 R HN 0.544 nan 8.270 nan 0.000 0.476 69 K N -1.251 119.173 120.400 0.039 0.000 2.625 69 K HA 0.438 4.758 4.320 -0.001 0.000 0.284 69 K C -1.452 175.204 176.600 0.093 0.000 0.984 69 K CA -1.306 55.018 56.287 0.061 0.000 0.865 69 K CB 1.406 33.936 32.500 0.050 0.000 1.468 69 K HN -0.074 nan 8.250 nan 0.000 0.407 70 K N 1.415 121.896 120.400 0.135 0.000 2.183 70 K HA 0.479 4.798 4.320 -0.001 0.000 0.274 70 K C -0.463 176.227 176.600 0.150 0.000 1.009 70 K CA -0.911 55.490 56.287 0.190 0.000 0.888 70 K CB 1.723 34.370 32.500 0.244 0.000 1.078 70 K HN 0.515 nan 8.250 nan 0.000 0.459 71 V N -0.832 119.116 119.914 0.057 0.000 2.962 71 V HA 0.513 4.632 4.120 -0.001 0.000 0.313 71 V C -0.932 175.068 176.094 -0.156 0.000 1.099 71 V CA -1.131 61.081 62.300 -0.148 0.000 0.971 71 V CB 1.847 33.670 31.823 -0.001 0.000 1.028 71 V HN 0.733 nan 8.190 nan 0.000 0.430 72 K N 2.679 122.907 120.400 -0.286 0.000 2.263 72 K HA 0.531 4.851 4.320 -0.001 0.000 0.272 72 K C -0.275 176.188 176.600 -0.229 0.000 1.033 72 K CA -0.633 55.548 56.287 -0.176 0.000 0.884 72 K CB 1.049 33.468 32.500 -0.134 0.000 1.107 72 K HN 0.841 nan 8.250 nan 0.000 0.460 73 R N 2.153 122.481 120.500 -0.286 0.000 2.340 73 R HA 0.377 4.717 4.340 -0.001 0.000 0.300 73 R C 0.048 176.187 176.300 -0.267 0.000 1.069 73 R CA -0.346 55.492 56.100 -0.437 0.000 0.984 73 R CB 1.414 31.371 30.300 -0.573 0.000 1.003 73 R HN 0.791 nan 8.270 nan 0.000 0.459 74 G N 2.095 110.757 108.800 -0.230 0.000 2.660 74 G HA2 0.457 4.417 3.960 -0.001 0.000 0.290 74 G HA3 0.457 4.417 3.960 -0.001 0.000 0.290 74 G C -1.447 173.410 174.900 -0.073 0.000 1.432 74 G CA -0.595 44.428 45.100 -0.130 0.000 0.807 74 G HN 0.278 nan 8.290 nan 0.000 0.485 75 I N 1.130 121.677 120.570 -0.038 0.000 2.362 75 I HA 0.483 4.652 4.170 -0.001 0.000 0.289 75 I C -0.271 175.863 176.117 0.028 0.000 0.994 75 I CA -0.686 60.628 61.300 0.023 0.000 1.158 75 I CB 1.104 39.138 38.000 0.056 0.000 1.315 75 I HN 0.297 nan 8.210 nan 0.000 0.451 76 I N 6.129 126.760 120.570 0.102 0.000 2.530 76 I HA 0.391 4.561 4.170 -0.001 0.000 0.297 76 I C -0.080 176.156 176.117 0.199 0.000 1.011 76 I CA -0.804 60.568 61.300 0.121 0.000 1.107 76 I CB 2.060 40.144 38.000 0.140 0.000 1.285 76 I HN 0.352 nan 8.210 nan 0.000 0.436 77 K N 6.686 127.180 120.400 0.156 0.000 2.450 77 K HA 0.593 4.913 4.320 -0.001 0.000 0.257 77 K C -1.299 175.368 176.600 0.111 0.000 0.953 77 K CA -0.662 55.708 56.287 0.138 0.000 0.844 77 K CB 2.138 34.722 32.500 0.140 0.000 1.103 77 K HN 0.351 nan 8.250 nan 0.000 0.429 78 I N 2.114 122.757 120.570 0.122 0.000 2.433 78 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 78 I C 0.080 176.089 176.117 -0.181 0.000 1.001 78 I CA -0.620 60.656 61.300 -0.041 0.000 1.119 78 I CB 1.639 39.609 38.000 -0.050 0.000 1.289 78 I HN 0.683 nan 8.210 nan 0.000 0.438 79 E N 5.781 125.843 120.200 -0.230 0.000 2.197 79 E HA 0.401 4.751 4.350 -0.001 0.000 0.281 79 E C -1.771 174.661 176.600 -0.281 0.000 0.995 79 E CA -0.440 55.877 56.400 -0.139 0.000 0.808 79 E CB 1.105 30.787 29.700 -0.030 0.000 1.093 79 E HN 0.404 nan 8.360 nan 0.000 0.394 80 Y N 3.965 124.349 120.300 0.140 0.000 2.341 80 Y HA 0.325 4.874 4.550 -0.001 0.000 0.338 80 Y C -2.116 173.921 175.900 0.227 0.000 0.965 80 Y CA -2.625 55.595 58.100 0.201 0.000 1.108 80 Y CB 1.517 40.127 38.460 0.250 0.000 1.180 80 Y HN 0.489 nan 8.280 nan 0.000 0.458 81 P HA 0.021 nan 4.420 nan 0.000 0.268 81 P C 0.915 178.173 177.300 -0.070 0.000 1.204 81 P CA -0.013 63.136 63.100 0.080 0.000 0.768 81 P CB 0.971 32.678 31.700 0.012 0.000 0.842 82 L N 3.294 124.377 121.223 -0.233 0.000 2.079 82 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 82 L C 1.885 178.357 176.870 -0.664 0.000 1.081 82 L CA 1.404 55.852 54.840 -0.653 0.000 0.752 82 L CB -0.421 41.450 42.059 -0.313 0.000 0.896 82 L HN 0.335 nan 8.230 nan 0.000 0.433 83 L N 0.288 121.323 121.223 -0.314 0.000 2.351 83 L HA -0.222 4.117 4.340 -0.001 0.000 0.220 83 L C 1.620 178.456 176.870 -0.057 0.000 1.127 83 L CA 1.585 56.316 54.840 -0.182 0.000 0.786 83 L CB -0.702 41.236 42.059 -0.201 0.000 0.914 83 L HN 0.321 nan 8.230 nan 0.000 0.443 84 N N -0.789 117.866 118.700 -0.074 0.000 2.398 84 N HA 0.123 4.863 4.740 -0.001 0.000 0.188 84 N C -0.661 174.966 175.510 0.194 0.000 1.122 84 N CA 0.441 53.578 53.050 0.144 0.000 0.866 84 N CB 0.156 38.822 38.487 0.299 0.000 0.970 84 N HN 0.455 nan 8.380 nan 0.000 0.462 85 F N -2.799 117.182 119.950 0.052 0.000 2.693 85 F HA 0.527 5.053 4.527 -0.001 0.000 0.309 85 F C -0.388 175.410 175.800 -0.003 0.000 1.129 85 F CA -1.869 56.143 58.000 0.019 0.000 0.948 85 F CB 0.375 39.378 39.000 0.004 0.000 1.315 85 F HN -0.216 nan 8.300 nan 0.000 0.447 86 S N 1.057 116.897 115.700 0.232 0.000 2.565 86 S HA 0.408 4.878 4.470 -0.001 0.000 0.276 86 S C -2.386 172.346 174.600 0.219 0.000 1.326 86 S CA -1.129 57.133 58.200 0.103 0.000 1.045 86 S CB 0.745 63.987 63.200 0.071 0.000 0.918 86 S HN 0.674 nan 8.310 nan 0.000 0.505 87 P HA 0.202 nan 4.420 nan 0.000 0.235 87 P C -1.241 176.115 177.300 0.093 0.000 1.765 87 P CA -0.019 63.111 63.100 0.050 0.000 1.034 87 P CB -1.089 30.306 31.700 -0.508 0.000 1.984 88 D N -0.869 119.692 120.400 0.267 0.000 2.661 88 D HA 0.171 4.810 4.640 -0.001 0.000 0.228 88 D C 1.180 177.680 176.300 0.333 0.000 1.210 88 D CA -0.937 53.238 54.000 0.292 0.000 0.826 88 D CB 0.721 41.605 40.800 0.139 0.000 1.542 88 D HN -0.162 nan 8.370 nan 0.000 0.447 89 L N 0.149 121.602 121.223 0.384 0.000 2.043 89 L HA -0.054 4.285 4.340 -0.001 0.000 0.212 89 L C -0.752 176.181 176.870 0.105 0.000 1.075 89 L CA 1.544 56.514 54.840 0.217 0.000 0.752 89 L CB -1.396 40.781 42.059 0.197 0.000 0.891 89 L HN 0.407 nan 8.230 nan 0.000 0.432 90 P HA -0.180 nan 4.420 nan 0.000 0.215 90 P C 1.510 178.834 177.300 0.040 0.000 1.157 90 P CA 1.859 65.006 63.100 0.077 0.000 0.868 90 P CB 0.003 31.755 31.700 0.087 0.000 0.788 91 A N -0.956 121.889 122.820 0.043 0.000 1.930 91 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 91 A C 2.216 179.704 177.584 -0.160 0.000 1.175 91 A CA 1.324 53.364 52.037 0.005 0.000 0.627 91 A CB -1.598 17.463 19.000 0.101 0.000 0.815 91 A HN 0.095 nan 8.150 nan 0.000 0.443 92 I N -0.370 120.070 120.570 -0.217 0.000 2.179 92 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 92 I C 2.355 178.299 176.117 -0.288 0.000 1.088 92 I CA 1.225 62.259 61.300 -0.444 0.000 1.357 92 I CB -0.310 37.487 38.000 -0.338 0.000 1.051 92 I HN 0.289 nan 8.210 nan 0.000 0.409 93 L N -0.198 120.958 121.223 -0.111 0.000 2.093 93 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 93 L C 2.580 179.455 176.870 0.008 0.000 1.085 93 L CA 1.349 56.181 54.840 -0.013 0.000 0.755 93 L CB -0.848 41.251 42.059 0.065 0.000 0.904 93 L HN 0.250 nan 8.230 nan 0.000 0.435 94 T N -1.238 113.299 114.554 -0.028 0.000 2.777 94 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 94 T C 1.922 176.574 174.700 -0.080 0.000 1.040 94 T CA 1.848 63.933 62.100 -0.025 0.000 1.141 94 T CB -0.180 68.681 68.868 -0.013 0.000 0.868 94 T HN 0.329 nan 8.240 nan 0.000 0.444 95 T N 1.977 116.423 114.554 -0.180 0.000 2.701 95 T HA -0.108 4.241 4.350 -0.001 0.000 0.263 95 T C 2.470 176.928 174.700 -0.402 0.000 1.040 95 T CA 1.872 63.798 62.100 -0.289 0.000 1.147 95 T CB -0.613 67.981 68.868 -0.458 0.000 0.865 95 T HN 0.658 nan 8.240 nan 0.000 0.426 96 T N -1.457 112.867 114.554 -0.384 0.000 3.043 96 T HA 0.121 4.470 4.350 -0.001 0.000 0.263 96 T C 0.918 175.780 174.700 0.270 0.000 1.094 96 T CA 0.393 62.364 62.100 -0.215 0.000 1.127 96 T CB -0.163 68.598 68.868 -0.178 0.000 0.905 96 T HN 0.274 nan 8.240 nan 0.000 0.490 97 F N 0.535 120.481 119.950 -0.007 0.000 2.944 97 F HA 0.563 5.090 4.527 -0.001 0.000 0.332 97 F C 1.561 177.380 175.800 0.032 0.000 1.215 97 F CA -1.166 56.881 58.000 0.078 0.000 1.079 97 F CB 0.204 39.278 39.000 0.124 0.000 1.272 97 F HN 0.129 nan 8.300 nan 0.000 0.509 98 G N 0.727 109.515 108.800 -0.020 0.000 2.505 98 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.214 98 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.214 98 G C 1.642 176.451 174.900 -0.151 0.000 1.237 98 G CA 1.021 46.079 45.100 -0.071 0.000 0.802 98 G HN 0.305 nan 8.290 nan 0.000 0.549 99 K N -0.593 119.730 120.400 -0.129 0.000 2.116 99 K HA 0.106 4.425 4.320 -0.001 0.000 0.203 99 K C 2.432 178.908 176.600 -0.206 0.000 1.052 99 K CA 0.353 56.560 56.287 -0.133 0.000 0.952 99 K CB -0.198 32.256 32.500 -0.077 0.000 0.729 99 K HN 0.168 nan 8.250 nan 0.000 0.446 100 L N 1.694 122.763 121.223 -0.257 0.000 2.131 100 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 100 L C 2.280 178.796 176.870 -0.590 0.000 1.092 100 L CA 1.960 56.604 54.840 -0.327 0.000 0.759 100 L CB -0.776 41.150 42.059 -0.220 0.000 0.903 100 L HN 0.341 nan 8.230 nan 0.000 0.435 101 S N -1.739 113.368 115.700 -0.988 0.000 2.469 101 S HA -0.124 4.346 4.470 -0.001 0.000 0.238 101 S C 1.578 175.949 174.600 -0.381 0.000 0.998 101 S CA 1.013 58.611 58.200 -1.003 0.000 0.957 101 S CB -0.399 62.340 63.200 -0.768 0.000 0.764 101 S HN 0.474 nan 8.310 nan 0.000 0.514 102 L N 0.422 121.476 121.223 -0.281 0.000 2.808 102 L HA 0.361 4.701 4.340 -0.001 0.000 0.246 102 L C 1.705 178.502 176.870 -0.121 0.000 1.153 102 L CA 0.097 54.835 54.840 -0.170 0.000 0.956 102 L CB 0.123 42.098 42.059 -0.140 0.000 1.270 102 L HN 0.236 nan 8.230 nan 0.000 0.528 103 D N 0.627 120.954 120.400 -0.121 0.000 2.347 103 D HA 0.098 4.738 4.640 -0.001 0.000 0.213 103 D C 1.034 177.328 176.300 -0.010 0.000 0.985 103 D CA 1.113 55.073 54.000 -0.067 0.000 0.879 103 D CB 0.800 41.552 40.800 -0.080 0.000 0.919 103 D HN 0.379 nan 8.370 nan 0.000 0.526 104 G N 0.707 109.527 108.800 0.032 0.000 2.250 104 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.196 104 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.196 104 G C -1.144 173.945 174.900 0.315 0.000 1.308 104 G CA -0.734 44.443 45.100 0.130 0.000 1.207 104 G HN 0.121 nan 8.290 nan 0.000 0.505 105 E N 0.622 120.980 120.200 0.264 0.000 1.791 105 E HA 0.505 4.855 4.350 -0.001 0.000 0.263 105 E C -0.176 176.512 176.600 0.146 0.000 1.213 105 E CA 0.192 56.675 56.400 0.138 0.000 0.991 105 E CB 0.907 30.589 29.700 -0.030 0.000 1.068 105 E HN 0.683 nan 8.360 nan 0.000 0.417 106 V N 2.494 122.552 119.914 0.241 0.000 2.808 106 V HA 0.446 4.566 4.120 -0.001 0.000 0.308 106 V C -0.405 175.949 176.094 0.434 0.000 1.099 106 V CA -1.083 61.390 62.300 0.288 0.000 0.920 106 V CB 2.321 34.295 31.823 0.251 0.000 1.014 106 V HN 0.351 nan 8.190 nan 0.000 0.425 107 K N 3.271 123.873 120.400 0.337 0.000 2.471 107 K HA 0.636 4.956 4.320 -0.001 0.000 0.252 107 K C -1.479 175.130 176.600 0.014 0.000 0.938 107 K CA -0.875 55.522 56.287 0.184 0.000 0.796 107 K CB 2.119 34.677 32.500 0.097 0.000 1.161 107 K HN 0.590 nan 8.250 nan 0.000 0.425 108 L N 6.700 127.657 121.223 -0.443 0.000 2.385 108 L HA 0.226 4.566 4.340 -0.001 0.000 0.281 108 L C 0.270 176.959 176.870 -0.301 0.000 1.106 108 L CA 0.590 55.142 54.840 -0.480 0.000 0.856 108 L CB 0.251 41.801 42.059 -0.849 0.000 1.186 108 L HN 0.824 nan 8.230 nan 0.000 0.453 109 I N 2.366 122.804 120.570 -0.219 0.000 2.927 109 I HA 0.219 4.389 4.170 -0.001 0.000 0.268 109 I C 0.054 176.077 176.117 -0.156 0.000 1.153 109 I CA 0.284 61.499 61.300 -0.142 0.000 1.459 109 I CB 0.180 38.139 38.000 -0.069 0.000 1.149 109 I HN 0.626 nan 8.210 nan 0.000 0.443 110 D N -0.458 119.823 120.400 -0.198 0.000 2.622 110 D HA 0.530 5.170 4.640 -0.001 0.000 0.255 110 D C -1.539 174.651 176.300 -0.184 0.000 1.246 110 D CA -0.355 53.536 54.000 -0.182 0.000 0.795 110 D CB 1.829 42.581 40.800 -0.080 0.000 1.369 110 D HN -0.162 nan 8.370 nan 0.000 0.425 111 L N 1.362 122.508 121.223 -0.129 0.000 2.438 111 L HA 0.533 4.872 4.340 -0.001 0.000 0.270 111 L C -0.493 176.458 176.870 0.135 0.000 0.972 111 L CA -0.817 54.011 54.840 -0.020 0.000 0.831 111 L CB 2.281 44.363 42.059 0.038 0.000 1.273 111 L HN 0.552 nan 8.230 nan 0.000 0.405 112 T N -0.401 114.248 114.554 0.158 0.000 2.821 112 T HA 0.547 4.897 4.350 -0.001 0.000 0.307 112 T C -0.361 174.550 174.700 0.351 0.000 1.034 112 T CA -0.392 61.861 62.100 0.254 0.000 0.953 112 T CB 0.065 69.022 68.868 0.149 0.000 0.968 112 T HN 0.151 nan 8.240 nan 0.000 0.462 113 F N 2.587 122.632 119.950 0.159 0.000 2.418 113 F HA 0.424 4.951 4.527 -0.001 0.000 0.341 113 F C 1.624 177.518 175.800 0.157 0.000 1.120 113 F CA -0.962 57.149 58.000 0.186 0.000 1.232 113 F CB 1.127 40.269 39.000 0.236 0.000 1.175 113 F HN 0.765 nan 8.300 nan 0.000 0.569 114 S N 0.593 116.480 115.700 0.312 0.000 2.652 114 S HA 0.138 4.608 4.470 -0.001 0.000 0.270 114 S C 0.524 175.240 174.600 0.193 0.000 1.243 114 S CA -0.908 57.414 58.200 0.204 0.000 0.999 114 S CB 1.305 64.596 63.200 0.153 0.000 0.973 114 S HN 0.580 nan 8.310 nan 0.000 0.544 115 D N 0.860 121.324 120.400 0.107 0.000 2.123 115 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 115 D C 1.693 178.033 176.300 0.065 0.000 0.992 115 D CA 1.720 55.749 54.000 0.048 0.000 0.833 115 D CB -0.349 40.455 40.800 0.008 0.000 0.954 115 D HN 0.869 nan 8.370 nan 0.000 0.455 116 E N -0.154 120.099 120.200 0.089 0.000 2.110 116 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 116 E C 2.088 178.818 176.600 0.217 0.000 0.988 116 E CA 0.368 56.828 56.400 0.100 0.000 0.804 116 E CB -0.044 29.709 29.700 0.088 0.000 0.745 116 E HN 0.086 nan 8.360 nan 0.000 0.458 117 L N 1.577 122.981 121.223 0.301 0.000 2.056 117 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 117 L C 2.009 179.281 176.870 0.670 0.000 1.078 117 L CA 1.817 56.957 54.840 0.500 0.000 0.749 117 L CB -0.268 42.066 42.059 0.458 0.000 0.901 117 L HN -0.043 nan 8.230 nan 0.000 0.433 118 K N -0.371 120.334 120.400 0.508 0.000 2.160 118 K HA -0.261 4.058 4.320 -0.001 0.000 0.206 118 K C 2.029 178.827 176.600 0.330 0.000 1.047 118 K CA 1.489 58.052 56.287 0.460 0.000 0.930 118 K CB -0.212 32.287 32.500 -0.002 0.000 0.720 118 K HN 0.144 nan 8.250 nan 0.000 0.450 119 K N 0.877 121.351 120.400 0.122 0.000 2.281 119 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 119 K C 1.230 177.744 176.600 -0.143 0.000 1.046 119 K CA 1.515 57.761 56.287 -0.068 0.000 0.938 119 K CB -0.146 32.247 32.500 -0.177 0.000 0.737 119 K HN 0.311 nan 8.250 nan 0.000 0.458 120 H N -1.120 117.981 119.070 0.051 0.000 2.539 120 H HA 0.124 4.680 4.556 -0.001 0.000 0.267 120 H C -0.463 174.528 175.328 -0.561 0.000 0.982 120 H CA 0.265 56.164 56.048 -0.249 0.000 1.146 120 H CB 0.029 29.579 29.762 -0.353 0.000 1.382 120 H HN 0.060 nan 8.280 nan 0.000 0.577 121 F N 0.748 120.856 119.950 0.263 0.000 2.546 121 F HA 0.263 4.790 4.527 -0.001 0.000 0.320 121 F C -1.334 174.600 175.800 0.223 0.000 1.076 121 F CA -2.401 55.728 58.000 0.215 0.000 0.928 121 F CB 1.760 40.861 39.000 0.168 0.000 1.189 121 F HN -0.181 nan 8.300 nan 0.000 0.465 122 P HA 0.144 nan 4.420 nan 0.000 0.219 122 P C 0.470 177.900 177.300 0.217 0.000 1.154 122 P CA 1.139 64.350 63.100 0.185 0.000 0.826 122 P CB 0.499 32.256 31.700 0.096 0.000 0.795 123 G N 0.895 109.731 108.800 0.060 0.000 2.860 123 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.553 123 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.553 123 G C -2.956 171.976 174.900 0.053 0.000 1.439 123 G CA -0.683 44.410 45.100 -0.011 0.000 0.879 123 G HN 0.122 nan 8.290 nan 0.000 0.545 124 P HA 0.172 nan 4.420 nan 0.000 0.266 124 P C 0.859 178.192 177.300 0.054 0.000 1.195 124 P CA 0.042 63.180 63.100 0.063 0.000 0.768 124 P CB 0.681 32.416 31.700 0.057 0.000 0.838 125 K N 1.510 121.948 120.400 0.064 0.000 2.062 125 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 125 K C 1.219 177.675 176.600 -0.241 0.000 1.051 125 K CA 1.641 57.885 56.287 -0.072 0.000 0.941 125 K CB -0.116 32.364 32.500 -0.034 0.000 0.719 125 K HN 0.417 nan 8.250 nan 0.000 0.440 126 F N -0.334 119.617 119.950 0.001 0.000 2.480 126 F HA 0.195 4.722 4.527 -0.001 0.000 0.280 126 F C 1.352 177.144 175.800 -0.013 0.000 1.002 126 F CA 0.517 58.517 58.000 -0.001 0.000 1.325 126 F CB -0.207 38.793 39.000 -0.001 0.000 1.134 126 F HN 0.154 nan 8.300 nan 0.000 0.646 127 G N 1.200 110.092 108.800 0.155 0.000 2.804 127 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.230 127 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.230 127 G C 0.747 175.669 174.900 0.038 0.000 1.386 127 G CA -0.107 45.017 45.100 0.040 0.000 0.875 127 G HN 0.261 nan 8.290 nan 0.000 0.557 128 I N 0.147 120.656 120.570 -0.102 0.000 2.087 128 I HA -0.235 3.935 4.170 -0.001 0.000 0.240 128 I C 2.516 178.674 176.117 0.069 0.000 1.054 128 I CA 2.262 63.426 61.300 -0.227 0.000 1.311 128 I CB -0.372 37.318 38.000 -0.516 0.000 1.024 128 I HN 0.575 nan 8.210 nan 0.000 0.402 129 D N 0.743 121.172 120.400 0.048 0.000 2.144 129 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 129 D C 2.145 178.546 176.300 0.169 0.000 0.984 129 D CA 1.656 55.723 54.000 0.113 0.000 0.834 129 D CB -0.488 40.355 40.800 0.072 0.000 0.955 129 D HN 0.479 nan 8.370 nan 0.000 0.465 130 G N 0.948 109.857 108.800 0.182 0.000 2.408 130 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 130 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 130 G C 1.612 176.686 174.900 0.291 0.000 1.150 130 G CA 0.102 45.375 45.100 0.288 0.000 0.776 130 G HN 0.150 nan 8.290 nan 0.000 0.542 131 I N 0.796 121.502 120.570 0.227 0.000 2.286 131 I HA -0.024 4.146 4.170 -0.001 0.000 0.245 131 I C 2.758 178.947 176.117 0.120 0.000 1.104 131 I CA 0.839 62.223 61.300 0.139 0.000 1.397 131 I CB -0.991 37.089 38.000 0.133 0.000 1.072 131 I HN 0.166 nan 8.210 nan 0.000 0.417 132 R N 0.638 121.251 120.500 0.187 0.000 2.096 132 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 132 R C 1.983 178.250 176.300 -0.055 0.000 1.127 132 R CA 1.133 57.273 56.100 0.067 0.000 0.968 132 R CB -0.250 30.142 30.300 0.154 0.000 0.861 132 R HN 0.455 nan 8.270 nan 0.000 0.440 133 N N 0.649 119.417 118.700 0.114 0.000 2.188 133 N HA -0.132 4.607 4.740 -0.001 0.000 0.184 133 N C 1.697 177.251 175.510 0.073 0.000 1.018 133 N CA 0.926 54.075 53.050 0.165 0.000 0.858 133 N CB -0.083 38.532 38.487 0.214 0.000 0.989 133 N HN 0.065 nan 8.380 nan 0.000 0.426 134 L N 1.035 122.292 121.223 0.056 0.000 2.046 134 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 134 L C 2.118 178.953 176.870 -0.058 0.000 1.077 134 L CA 1.226 56.066 54.840 -0.001 0.000 0.747 134 L CB -0.579 41.456 42.059 -0.040 0.000 0.896 134 L HN 0.131 nan 8.230 nan 0.000 0.432 135 L N -1.583 119.595 121.223 -0.076 0.000 2.446 135 L HA 0.016 4.356 4.340 -0.001 0.000 0.219 135 L C 0.554 177.360 176.870 -0.107 0.000 1.116 135 L CA -0.016 54.760 54.840 -0.107 0.000 0.844 135 L CB -0.092 41.904 42.059 -0.106 0.000 0.970 135 L HN 0.283 nan 8.230 nan 0.000 0.457 136 Q N -0.025 119.681 119.800 -0.158 0.000 2.478 136 Q HA -0.150 4.189 4.340 -0.001 0.000 0.286 136 Q C -0.809 175.029 176.000 -0.269 0.000 1.299 136 Q CA 0.426 56.114 55.803 -0.192 0.000 0.826 136 Q CB -2.050 26.700 28.738 0.020 0.000 1.199 136 Q HN 0.253 nan 8.270 nan 0.000 0.451 137 V N 1.694 121.374 119.914 -0.391 0.000 2.327 137 V HA 0.206 4.326 4.120 -0.001 0.000 0.272 137 V C 0.840 176.794 176.094 -0.234 0.000 1.019 137 V CA -0.573 61.612 62.300 -0.192 0.000 0.814 137 V CB 1.110 32.899 31.823 -0.057 0.000 1.040 137 V HN 0.323 nan 8.190 nan 0.000 0.440 138 H N 1.972 121.100 119.070 0.095 0.000 2.551 138 H HA 0.103 4.658 4.556 -0.001 0.000 0.271 138 H C 0.965 176.349 175.328 0.093 0.000 0.984 138 H CA 0.844 56.949 56.048 0.095 0.000 1.164 138 H CB 0.833 30.640 29.762 0.074 0.000 1.437 138 H HN 0.814 nan 8.280 nan 0.000 0.550 139 D N 0.375 120.876 120.400 0.169 0.000 3.206 139 D HA -0.052 4.588 4.640 -0.001 0.000 0.267 139 D C 1.334 177.710 176.300 0.127 0.000 1.506 139 D CA -0.174 53.909 54.000 0.139 0.000 1.173 139 D CB 0.165 41.035 40.800 0.117 0.000 1.141 139 D HN 0.058 nan 8.370 nan 0.000 0.350 140 R N 2.440 123.009 120.500 0.115 0.000 2.726 140 R HA 0.279 4.618 4.340 -0.001 0.000 0.272 140 R C -2.418 173.966 176.300 0.140 0.000 1.097 140 R CA -0.951 55.218 56.100 0.116 0.000 1.198 140 R CB -0.566 29.791 30.300 0.095 0.000 1.114 140 R HN 0.048 nan 8.270 nan 0.000 0.550 141 P HA 0.086 nan 4.420 nan 0.000 0.270 141 P C -0.217 177.148 177.300 0.109 0.000 1.223 141 P CA -0.115 63.089 63.100 0.174 0.000 0.785 141 P CB 0.591 32.393 31.700 0.171 0.000 0.923 142 L N 1.056 122.316 121.223 0.061 0.000 2.454 142 L HA 0.436 4.775 4.340 -0.001 0.000 0.256 142 L C 0.573 177.406 176.870 -0.061 0.000 1.136 142 L CA -0.907 53.909 54.840 -0.040 0.000 0.804 142 L CB 0.257 42.206 42.059 -0.184 0.000 1.181 142 L HN 0.270 nan 8.230 nan 0.000 0.469 143 L N 2.071 123.237 121.223 -0.096 0.000 2.356 143 L HA 0.613 4.953 4.340 -0.001 0.000 0.277 143 L C -0.728 176.013 176.870 -0.214 0.000 0.996 143 L CA -0.116 54.630 54.840 -0.158 0.000 0.822 143 L CB 1.607 43.594 42.059 -0.121 0.000 1.256 143 L HN 0.625 nan 8.230 nan 0.000 0.413 144 M N 4.130 123.562 119.600 -0.280 0.000 2.530 144 M HA 0.787 5.267 4.480 -0.001 0.000 0.307 144 M C -1.122 174.995 176.300 -0.306 0.000 1.161 144 M CA -0.179 54.953 55.300 -0.280 0.000 0.903 144 M CB 2.140 34.571 32.600 -0.283 0.000 1.711 144 M HN 0.824 nan 8.290 nan 0.000 0.451 145 S N 3.802 119.340 115.700 -0.270 0.000 2.661 145 S HA 0.819 5.288 4.470 -0.001 0.000 0.285 145 S C -0.942 173.542 174.600 -0.193 0.000 1.138 145 S CA -0.886 57.174 58.200 -0.233 0.000 0.855 145 S CB 1.630 64.686 63.200 -0.241 0.000 1.136 145 S HN 0.726 nan 8.310 nan 0.000 0.484 146 I N 1.208 121.725 120.570 -0.089 0.000 2.569 146 I HA 0.438 4.608 4.170 -0.001 0.000 0.296 146 I C -0.753 175.380 176.117 0.026 0.000 1.028 146 I CA -0.859 60.403 61.300 -0.064 0.000 1.082 146 I CB 1.342 39.334 38.000 -0.014 0.000 1.264 146 I HN 0.556 nan 8.210 nan 0.000 0.429 147 F N 4.746 124.705 119.950 0.014 0.000 2.628 147 F HA 0.111 4.637 4.527 -0.001 0.000 0.362 147 F C 0.682 176.378 175.800 -0.174 0.000 1.148 147 F CA 0.529 58.500 58.000 -0.048 0.000 1.352 147 F CB 0.251 39.228 39.000 -0.038 0.000 1.081 147 F HN 0.306 nan 8.300 nan 0.000 0.605 148 K N 1.489 121.797 120.400 -0.153 0.000 2.507 148 K HA 0.449 4.769 4.320 -0.001 0.000 0.251 148 K C 0.121 176.670 176.600 -0.085 0.000 0.943 148 K CA 0.017 56.153 56.287 -0.252 0.000 0.794 148 K CB 1.645 33.773 32.500 -0.620 0.000 1.188 148 K HN 0.782 nan 8.250 nan 0.000 0.428 149 G N 4.001 112.785 108.800 -0.026 0.000 2.198 149 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 149 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 149 G C 0.399 175.321 174.900 0.036 0.000 1.042 149 G CA 0.605 45.712 45.100 0.011 0.000 0.791 149 G HN 0.608 nan 8.290 nan 0.000 0.502 150 M N 0.430 120.038 119.600 0.014 0.000 2.319 150 M HA 0.267 4.747 4.480 -0.001 0.000 0.265 150 M C 1.889 178.148 176.300 -0.068 0.000 1.068 150 M CA 0.573 55.864 55.300 -0.015 0.000 1.118 150 M CB -0.190 32.345 32.600 -0.108 0.000 1.395 150 M HN 0.600 nan 8.290 nan 0.000 0.435 151 I N -1.032 119.487 120.570 -0.084 0.000 2.741 151 I HA 0.302 4.471 4.170 -0.001 0.000 0.288 151 I C 1.119 177.224 176.117 -0.019 0.000 1.192 151 I CA 0.427 61.692 61.300 -0.058 0.000 1.426 151 I CB -0.753 37.206 38.000 -0.069 0.000 1.367 151 I HN 0.565 nan 8.210 nan 0.000 0.563 152 G N 4.215 113.022 108.800 0.010 0.000 2.143 152 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.248 152 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.248 152 G C 0.247 175.096 174.900 -0.084 0.000 0.991 152 G CA -0.278 44.814 45.100 -0.013 0.000 0.689 152 G HN 0.730 nan 8.290 nan 0.000 0.522 153 R N -0.078 120.358 120.500 -0.106 0.000 2.856 153 R HA 0.578 4.917 4.340 -0.001 0.000 0.258 153 R C 0.549 176.814 176.300 -0.058 0.000 1.066 153 R CA -0.323 55.680 56.100 -0.162 0.000 1.045 153 R CB 0.611 30.747 30.300 -0.273 0.000 1.178 153 R HN 0.487 nan 8.270 nan 0.000 0.499 154 N N -0.763 117.924 118.700 -0.022 0.000 2.538 154 N HA 0.125 4.865 4.740 -0.001 0.000 0.292 154 N C 0.874 176.407 175.510 0.040 0.000 1.262 154 N CA -0.655 52.403 53.050 0.014 0.000 0.976 154 N CB 0.389 38.887 38.487 0.018 0.000 1.161 154 N HN 0.450 nan 8.380 nan 0.000 0.598 155 I N -0.443 120.141 120.570 0.023 0.000 2.252 155 I HA 0.097 4.267 4.170 -0.001 0.000 0.245 155 I C 1.962 178.092 176.117 0.022 0.000 1.102 155 I CA 1.485 62.791 61.300 0.010 0.000 1.385 155 I CB -1.023 36.982 38.000 0.009 0.000 1.064 155 I HN 0.779 nan 8.210 nan 0.000 0.414 156 G N -0.829 107.998 108.800 0.044 0.000 2.450 156 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.220 156 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.220 156 G C 1.713 176.653 174.900 0.066 0.000 1.130 156 G CA 1.111 46.239 45.100 0.048 0.000 0.760 156 G HN 0.505 nan 8.290 nan 0.000 0.557 157 Y N 0.684 120.964 120.300 -0.033 0.000 2.220 157 Y HA 0.081 4.631 4.550 -0.001 0.000 0.291 157 Y C 2.464 178.332 175.900 -0.053 0.000 1.129 157 Y CA 1.364 59.444 58.100 -0.033 0.000 1.161 157 Y CB -0.252 38.182 38.460 -0.043 0.000 0.997 157 Y HN 0.146 nan 8.280 nan 0.000 0.522 158 L N 0.326 121.517 121.223 -0.053 0.000 1.994 158 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 158 L C 2.271 179.061 176.870 -0.133 0.000 1.071 158 L CA 1.947 56.645 54.840 -0.236 0.000 0.745 158 L CB -0.447 41.435 42.059 -0.295 0.000 0.892 158 L HN 0.119 nan 8.230 nan 0.000 0.431 159 K N -0.807 119.548 120.400 -0.075 0.000 2.044 159 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 159 K C 1.932 178.507 176.600 -0.042 0.000 1.049 159 K CA 2.170 58.435 56.287 -0.035 0.000 0.927 159 K CB -0.563 31.927 32.500 -0.015 0.000 0.713 159 K HN 0.397 nan 8.250 nan 0.000 0.443 160 T N 1.164 115.672 114.554 -0.078 0.000 2.684 160 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 160 T C 1.931 176.566 174.700 -0.108 0.000 1.036 160 T CA 1.495 63.539 62.100 -0.093 0.000 1.148 160 T CB -0.155 68.643 68.868 -0.116 0.000 0.863 160 T HN 0.332 nan 8.240 nan 0.000 0.436 161 Q N -0.137 119.567 119.800 -0.160 0.000 2.224 161 Q HA -0.040 4.300 4.340 -0.001 0.000 0.203 161 Q C 2.219 178.249 176.000 0.050 0.000 0.970 161 Q CA 0.759 56.530 55.803 -0.052 0.000 0.865 161 Q CB -0.154 28.562 28.738 -0.038 0.000 0.922 161 Q HN 0.357 nan 8.270 nan 0.000 0.445 162 L N 0.831 122.115 121.223 0.103 0.000 2.027 162 L HA -0.138 4.202 4.340 -0.001 0.000 0.206 162 L C 2.456 179.283 176.870 -0.073 0.000 1.074 162 L CA 1.863 56.710 54.840 0.012 0.000 0.745 162 L CB -0.557 41.528 42.059 0.043 0.000 0.898 162 L HN 0.136 nan 8.230 nan 0.000 0.433 163 R N -0.571 119.898 120.500 -0.051 0.000 2.083 163 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 163 R C 1.883 178.123 176.300 -0.099 0.000 1.137 163 R CA 2.003 58.066 56.100 -0.062 0.000 0.951 163 R CB -0.433 29.845 30.300 -0.036 0.000 0.851 163 R HN 0.417 nan 8.270 nan 0.000 0.434 164 D N 0.400 120.744 120.400 -0.094 0.000 2.117 164 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 164 D C 2.000 178.209 176.300 -0.153 0.000 0.987 164 D CA 1.302 55.233 54.000 -0.115 0.000 0.829 164 D CB -0.203 40.542 40.800 -0.091 0.000 0.961 164 D HN 0.454 nan 8.370 nan 0.000 0.460 165 Q N 0.206 119.910 119.800 -0.161 0.000 2.119 165 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 165 Q C 2.191 178.093 176.000 -0.164 0.000 0.972 165 Q CA 1.283 56.968 55.803 -0.197 0.000 0.847 165 Q CB -0.033 28.560 28.738 -0.242 0.000 0.903 165 Q HN 0.217 nan 8.270 nan 0.000 0.433 166 A N 1.001 123.740 122.820 -0.135 0.000 1.841 166 A HA -0.160 4.160 4.320 -0.001 0.000 0.214 166 A C 1.999 179.499 177.584 -0.140 0.000 1.195 166 A CA 1.089 53.088 52.037 -0.063 0.000 0.611 166 A CB -0.702 18.273 19.000 -0.042 0.000 0.835 166 A HN 0.312 nan 8.150 nan 0.000 0.443 167 I N 0.142 120.556 120.570 -0.260 0.000 2.530 167 I HA -0.222 3.948 4.170 -0.001 0.000 0.257 167 I C 2.313 178.224 176.117 -0.343 0.000 1.179 167 I CA 0.995 62.022 61.300 -0.455 0.000 1.440 167 I CB -0.369 37.352 38.000 -0.463 0.000 1.087 167 I HN 0.428 nan 8.210 nan 0.000 0.440 168 G N -0.227 108.424 108.800 -0.248 0.000 2.848 168 G HA2 0.163 4.122 3.960 -0.001 0.000 0.208 168 G HA3 0.163 4.122 3.960 -0.001 0.000 0.208 168 G C 1.333 176.098 174.900 -0.224 0.000 1.152 168 G CA 0.544 45.519 45.100 -0.209 0.000 0.789 168 G HN 0.557 nan 8.290 nan 0.000 0.531 169 G N -1.255 107.347 108.800 -0.331 0.000 2.157 169 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.239 169 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.239 169 G C 0.290 175.076 174.900 -0.190 0.000 0.982 169 G CA 0.026 44.834 45.100 -0.486 0.000 0.650 169 G HN 0.652 nan 8.290 nan 0.000 0.527 170 V N 1.444 121.318 119.914 -0.067 0.000 2.655 170 V HA 0.177 4.297 4.120 -0.001 0.000 0.300 170 V C 1.364 177.519 176.094 0.102 0.000 1.044 170 V CA 0.678 62.955 62.300 -0.039 0.000 1.095 170 V CB 1.247 32.989 31.823 -0.134 0.000 0.952 170 V HN 0.319 nan 8.190 nan 0.000 0.485 171 D N 3.437 123.844 120.400 0.013 0.000 2.183 171 D HA 0.150 4.790 4.640 -0.001 0.000 0.205 171 D C 0.352 176.576 176.300 -0.127 0.000 0.962 171 D CA 1.304 55.284 54.000 -0.034 0.000 0.849 171 D CB 0.647 41.412 40.800 -0.059 0.000 0.978 171 D HN 0.430 nan 8.370 nan 0.000 0.488 172 I N 1.001 121.471 120.570 -0.166 0.000 2.534 172 I HA 0.185 4.355 4.170 -0.001 0.000 0.288 172 I C -0.901 175.084 176.117 -0.221 0.000 1.077 172 I CA -0.731 60.446 61.300 -0.204 0.000 1.051 172 I CB 3.105 40.931 38.000 -0.290 0.000 1.234 172 I HN -0.393 nan 8.210 nan 0.000 0.425 173 V N 6.335 126.127 119.914 -0.203 0.000 2.459 173 V HA 0.515 4.635 4.120 -0.001 0.000 0.295 173 V C -0.193 175.820 176.094 -0.135 0.000 1.029 173 V CA -0.604 61.519 62.300 -0.296 0.000 0.874 173 V CB 1.896 33.412 31.823 -0.512 0.000 0.985 173 V HN 0.795 nan 8.190 nan 0.000 0.438 174 K N 2.076 122.386 120.400 -0.151 0.000 2.395 174 K HA 0.628 4.947 4.320 -0.001 0.000 0.247 174 K C -1.142 175.548 176.600 0.151 0.000 0.973 174 K CA -0.972 55.334 56.287 0.032 0.000 0.828 174 K CB 2.100 34.563 32.500 -0.061 0.000 1.272 174 K HN 0.406 nan 8.250 nan 0.000 0.439 175 D N 1.396 121.964 120.400 0.280 0.000 2.382 175 D HA 0.010 4.650 4.640 -0.001 0.000 0.240 175 D C -0.347 176.043 176.300 0.149 0.000 1.146 175 D CA 0.307 54.498 54.000 0.319 0.000 0.897 175 D CB 0.860 41.779 40.800 0.198 0.000 1.197 175 D HN 0.508 nan 8.370 nan 0.000 0.432 176 D N 0.121 120.595 120.400 0.123 0.000 2.398 176 D HA 0.019 4.658 4.640 -0.001 0.000 0.247 176 D C 0.916 177.198 176.300 -0.030 0.000 1.227 176 D CA -0.132 53.889 54.000 0.036 0.000 0.980 176 D CB 0.841 41.648 40.800 0.012 0.000 1.106 176 D HN 0.248 nan 8.370 nan 0.000 0.493 177 E N -0.457 119.707 120.200 -0.060 0.000 2.107 177 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 177 E C 0.134 176.648 176.600 -0.143 0.000 0.982 177 E CA 0.633 56.954 56.400 -0.132 0.000 0.809 177 E CB 0.169 29.799 29.700 -0.116 0.000 0.756 177 E HN 0.398 nan 8.360 nan 0.000 0.459 178 I N 2.372 122.849 120.570 -0.155 0.000 2.306 178 I HA 0.224 4.394 4.170 -0.001 0.000 0.288 178 I C -0.655 175.202 176.117 -0.434 0.000 1.036 178 I CA -0.227 60.924 61.300 -0.249 0.000 1.221 178 I CB 0.616 38.479 38.000 -0.228 0.000 1.385 178 I HN -0.059 nan 8.210 nan 0.000 0.472 179 L N 6.077 127.054 121.223 -0.409 0.000 2.381 179 L HA 0.616 4.956 4.340 -0.001 0.000 0.268 179 L C -0.865 175.807 176.870 -0.330 0.000 0.997 179 L CA -0.655 53.935 54.840 -0.416 0.000 0.818 179 L CB 2.023 43.986 42.059 -0.161 0.000 1.310 179 L HN 0.303 nan 8.230 nan 0.000 0.416 185 T N -1.062 113.499 114.554 0.013 0.000 3.418 185 T HA 0.505 4.854 4.350 -0.001 0.000 0.315 185 T C -2.695 172.015 174.700 0.017 0.000 1.447 185 T CA -1.472 60.633 62.100 0.009 0.000 1.641 185 T CB 0.504 69.369 68.868 -0.006 0.000 0.904 185 T HN -0.107 nan 8.240 nan 0.000 0.640 186 P HA 0.000 nan 4.420 nan 0.000 0.261 186 P C 1.251 178.563 177.300 0.021 0.000 1.165 186 P CA -0.391 62.720 63.100 0.019 0.000 0.759 186 P CB 0.488 32.199 31.700 0.017 0.000 0.772 187 L N 4.978 126.210 121.223 0.014 0.000 2.010 187 L HA -0.283 4.056 4.340 -0.001 0.000 0.219 187 L C 2.236 179.111 176.870 0.009 0.000 1.077 187 L CA 2.936 57.779 54.840 0.005 0.000 0.773 187 L CB -1.710 40.343 42.059 -0.011 0.000 0.892 187 L HN 0.554 nan 8.230 nan 0.000 0.436 188 T N -3.169 111.389 114.554 0.008 0.000 2.778 188 T HA -0.296 4.053 4.350 -0.001 0.000 0.269 188 T C 1.933 176.649 174.700 0.026 0.000 1.050 188 T CA 1.769 63.875 62.100 0.011 0.000 1.137 188 T CB -0.492 68.381 68.868 0.010 0.000 0.860 188 T HN 0.473 nan 8.240 nan 0.000 0.468 189 K N 0.856 121.275 120.400 0.031 0.000 2.044 189 K HA 0.027 4.346 4.320 -0.001 0.000 0.204 189 K C 2.768 179.405 176.600 0.062 0.000 1.049 189 K CA 0.482 56.792 56.287 0.038 0.000 0.945 189 K CB -0.059 32.458 32.500 0.028 0.000 0.724 189 K HN 0.264 nan 8.250 nan 0.000 0.440 190 R N 0.479 121.028 120.500 0.082 0.000 2.096 190 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 190 R C 2.354 178.809 176.300 0.258 0.000 1.127 190 R CA 1.371 57.568 56.100 0.162 0.000 0.968 190 R CB -0.346 30.079 30.300 0.208 0.000 0.861 190 R HN 0.297 nan 8.270 nan 0.000 0.440 191 I N 0.141 120.804 120.570 0.154 0.000 2.163 191 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 191 I C 2.379 178.566 176.117 0.117 0.000 1.081 191 I CA 1.160 62.535 61.300 0.124 0.000 1.353 191 I CB -0.341 37.669 38.000 0.016 0.000 1.054 191 I HN -0.056 nan 8.210 nan 0.000 0.407 192 V N 0.301 120.259 119.914 0.074 0.000 2.233 192 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 192 V C 2.569 178.701 176.094 0.064 0.000 1.050 192 V CA 2.324 64.657 62.300 0.056 0.000 1.010 192 V CB -0.599 31.247 31.823 0.039 0.000 0.637 192 V HN 0.369 nan 8.190 nan 0.000 0.444 193 S N 0.349 116.088 115.700 0.065 0.000 2.368 193 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 193 S C 2.032 176.667 174.600 0.059 0.000 1.030 193 S CA 1.377 59.608 58.200 0.052 0.000 0.999 193 S CB -0.732 62.492 63.200 0.040 0.000 0.844 193 S HN 0.715 nan 8.310 nan 0.000 0.459 194 G N 1.364 110.224 108.800 0.099 0.000 2.418 194 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 194 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 194 G C 1.325 176.276 174.900 0.085 0.000 1.158 194 G CA 0.931 46.082 45.100 0.085 0.000 0.771 194 G HN 0.447 nan 8.290 nan 0.000 0.545 195 K N 0.350 120.813 120.400 0.106 0.000 2.032 195 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 195 K C 2.431 179.060 176.600 0.048 0.000 1.048 195 K CA 1.539 57.867 56.287 0.069 0.000 0.927 195 K CB -0.172 32.361 32.500 0.056 0.000 0.712 195 K HN 0.409 nan 8.250 nan 0.000 0.441 196 E N -0.086 120.142 120.200 0.047 0.000 2.049 196 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 196 E C 1.988 178.615 176.600 0.043 0.000 1.007 196 E CA 1.794 58.219 56.400 0.042 0.000 0.809 196 E CB -0.093 29.630 29.700 0.038 0.000 0.749 196 E HN 0.094 nan 8.360 nan 0.000 0.450 197 V N 1.526 121.462 119.914 0.035 0.000 2.255 197 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 197 V C 2.356 178.472 176.094 0.038 0.000 1.051 197 V CA 1.695 64.012 62.300 0.029 0.000 1.018 197 V CB -0.525 31.303 31.823 0.008 0.000 0.641 197 V HN 0.290 nan 8.190 nan 0.000 0.445 198 L N -0.638 120.603 121.223 0.029 0.000 2.083 198 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 198 L C 2.686 179.603 176.870 0.078 0.000 1.083 198 L CA 1.521 56.380 54.840 0.033 0.000 0.752 198 L CB -0.670 41.392 42.059 0.005 0.000 0.899 198 L HN 0.414 nan 8.230 nan 0.000 0.433 199 Q N -0.820 119.025 119.800 0.075 0.000 2.119 199 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 199 Q C 2.480 178.576 176.000 0.160 0.000 0.972 199 Q CA 1.604 57.478 55.803 0.118 0.000 0.847 199 Q CB -0.097 28.688 28.738 0.079 0.000 0.903 199 Q HN 0.403 nan 8.270 nan 0.000 0.433 200 S N 0.209 115.978 115.700 0.115 0.000 2.359 200 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 200 S C 2.043 176.738 174.600 0.158 0.000 1.035 200 S CA 1.280 59.548 58.200 0.113 0.000 1.018 200 S CB -0.153 63.099 63.200 0.087 0.000 0.876 200 S HN 0.210 nan 8.310 nan 0.000 0.448 201 V N 0.825 120.841 119.914 0.170 0.000 2.407 201 V HA -0.116 4.003 4.120 -0.001 0.000 0.248 201 V C 2.095 178.356 176.094 0.278 0.000 1.055 201 V CA 2.053 64.492 62.300 0.232 0.000 1.049 201 V CB -1.004 30.881 31.823 0.104 0.000 0.662 201 V HN 0.685 nan 8.190 nan 0.000 0.455 202 Y N 2.200 122.562 120.300 0.103 0.000 2.145 202 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 202 Y C 2.566 178.520 175.900 0.089 0.000 1.145 202 Y CA 2.068 60.216 58.100 0.080 0.000 1.148 202 Y CB -0.203 38.270 38.460 0.022 0.000 0.981 202 Y HN 0.539 nan 8.280 nan 0.000 0.507 203 E N -2.164 118.065 120.200 0.049 0.000 2.511 203 E HA -0.044 4.305 4.350 -0.001 0.000 0.196 203 E C 1.142 177.700 176.600 -0.069 0.000 1.066 203 E CA 1.224 57.592 56.400 -0.054 0.000 0.871 203 E CB -0.175 29.559 29.700 0.056 0.000 0.863 203 E HN 0.367 nan 8.360 nan 0.000 0.520 204 T N -0.602 113.943 114.554 -0.015 0.000 3.026 204 T HA 0.071 4.420 4.350 -0.001 0.000 0.245 204 T C 0.359 174.902 174.700 -0.262 0.000 1.004 204 T CA 0.240 62.268 62.100 -0.120 0.000 1.069 204 T CB 0.014 68.841 68.868 -0.068 0.000 1.005 204 T HN 0.230 nan 8.240 nan 0.000 0.472 205 Y N 0.437 120.702 120.300 -0.058 0.000 2.500 205 Y HA 0.474 5.023 4.550 -0.001 0.000 0.246 205 Y C 1.746 177.606 175.900 -0.065 0.000 1.146 205 Y CA -0.557 57.518 58.100 -0.040 0.000 1.230 205 Y CB 0.249 38.711 38.460 0.004 0.000 1.214 205 Y HN 0.266 nan 8.280 nan 0.000 0.526 206 G N 0.649 109.413 108.800 -0.061 0.000 2.179 206 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.257 206 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.257 206 G C -0.207 174.697 174.900 0.007 0.000 1.010 206 G CA 0.700 45.657 45.100 -0.239 0.000 0.736 206 G HN 0.556 nan 8.290 nan 0.000 0.513 207 H N -0.295 118.813 119.070 0.064 0.000 2.459 207 H HA 0.697 5.253 4.556 -0.001 0.000 0.332 207 H C 0.042 175.534 175.328 0.272 0.000 1.094 207 H CA -0.932 55.200 56.048 0.139 0.000 1.224 207 H CB 1.295 31.091 29.762 0.057 0.000 1.449 207 H HN 0.100 nan 8.280 nan 0.000 0.484 208 K N 3.127 123.314 120.400 -0.356 0.000 2.211 208 K HA 0.360 4.680 4.320 -0.001 0.000 0.275 208 K C -1.126 175.145 176.600 -0.550 0.000 1.024 208 K CA -0.335 55.773 56.287 -0.299 0.000 0.887 208 K CB 0.783 33.171 32.500 -0.186 0.000 1.084 208 K HN 0.699 nan 8.250 nan 0.000 0.463 209 T N 4.879 119.246 114.554 -0.313 0.000 2.841 209 T HA 0.482 4.832 4.350 -0.001 0.000 0.283 209 T C -0.713 173.904 174.700 -0.138 0.000 1.000 209 T CA -0.691 61.279 62.100 -0.216 0.000 0.977 209 T CB 0.643 69.438 68.868 -0.122 0.000 0.979 209 T HN 0.382 nan 8.240 nan 0.000 0.446 210 L N 2.874 124.023 121.223 -0.123 0.000 2.325 210 L HA 0.522 4.862 4.340 -0.001 0.000 0.278 210 L C -1.063 175.801 176.870 -0.010 0.000 1.023 210 L CA -1.209 53.583 54.840 -0.081 0.000 0.811 210 L CB 1.223 43.213 42.059 -0.116 0.000 1.249 210 L HN 0.580 nan 8.230 nan 0.000 0.431 211 Y N 2.802 123.027 120.300 -0.126 0.000 2.369 211 Y HA 0.588 5.137 4.550 -0.001 0.000 0.337 211 Y C -0.187 175.655 175.900 -0.098 0.000 0.961 211 Y CA -1.788 56.251 58.100 -0.103 0.000 1.186 211 Y CB 1.306 39.746 38.460 -0.032 0.000 1.139 211 Y HN 0.547 nan 8.280 nan 0.000 0.494 212 A N 7.237 130.039 122.820 -0.030 0.000 2.316 212 A HA 0.591 4.911 4.320 -0.001 0.000 0.311 212 A C -0.723 176.679 177.584 -0.303 0.000 1.339 212 A CA -0.422 51.493 52.037 -0.203 0.000 0.960 212 A CB -0.628 18.257 19.000 -0.192 0.000 1.152 212 A HN 0.772 nan 8.150 nan 0.000 0.547 213 V N 1.496 121.149 119.914 -0.435 0.000 2.481 213 V HA 0.438 4.558 4.120 -0.001 0.000 0.286 213 V C 0.177 176.182 176.094 -0.150 0.000 1.042 213 V CA -1.153 60.915 62.300 -0.387 0.000 0.928 213 V CB 1.155 32.691 31.823 -0.479 0.000 0.986 213 V HN 0.780 nan 8.190 nan 0.000 0.462 214 N N 3.313 121.973 118.700 -0.068 0.000 2.468 214 N HA 0.223 4.963 4.740 -0.001 0.000 0.265 214 N C -0.706 174.815 175.510 0.019 0.000 1.199 214 N CA -0.127 52.923 53.050 0.000 0.000 0.928 214 N CB 0.868 39.360 38.487 0.009 0.000 1.059 214 N HN 0.889 nan 8.380 nan 0.000 0.467 215 L N 3.904 125.173 121.223 0.077 0.000 2.265 215 L HA 0.498 4.838 4.340 -0.001 0.000 0.288 215 L C 0.102 177.062 176.870 0.149 0.000 1.058 215 L CA 0.064 54.948 54.840 0.072 0.000 0.809 215 L CB 0.485 42.562 42.059 0.030 0.000 1.179 215 L HN 0.795 nan 8.230 nan 0.000 0.429 216 T N 1.504 116.117 114.554 0.099 0.000 2.742 216 T HA 1.018 5.367 4.350 -0.001 0.000 0.282 216 T C 0.022 174.790 174.700 0.114 0.000 1.025 216 T CA -0.438 61.754 62.100 0.154 0.000 1.020 216 T CB 1.404 70.348 68.868 0.126 0.000 1.317 216 T HN 1.385 nan 8.240 nan 0.000 0.538 217 G N 0.098 109.000 108.800 0.171 0.000 2.371 217 G HA2 0.163 4.123 3.960 -0.001 0.000 0.663 217 G HA3 0.163 4.123 3.960 -0.001 0.000 0.663 217 G C -1.147 173.876 174.900 0.205 0.000 1.311 217 G CA -1.135 44.044 45.100 0.132 0.000 0.985 217 G HN 0.824 nan 8.290 nan 0.000 0.566 218 R N -0.297 120.299 120.500 0.160 0.000 2.615 218 R HA 0.494 4.833 4.340 -0.001 0.000 0.270 218 R C 1.909 178.286 176.300 0.129 0.000 1.081 218 R CA 0.170 56.387 56.100 0.196 0.000 1.154 218 R CB 0.293 30.682 30.300 0.149 0.000 1.063 218 R HN 0.627 nan 8.270 nan 0.000 0.519 219 T N 1.442 116.068 114.554 0.120 0.000 2.620 219 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 219 T C 1.184 175.703 174.700 -0.301 0.000 1.044 219 T CA 1.751 63.764 62.100 -0.145 0.000 1.161 219 T CB -0.241 68.454 68.868 -0.288 0.000 0.862 219 T HN 0.418 nan 8.240 nan 0.000 0.438 220 F N 1.312 121.294 119.950 0.053 0.000 2.816 220 F HA 0.125 4.653 4.527 0.001 0.000 0.302 220 F C 1.571 177.375 175.800 0.007 0.000 1.178 220 F CA -0.013 58.001 58.000 0.024 0.000 1.421 220 F CB -0.152 38.866 39.000 0.030 0.000 1.114 220 F HN 0.142 nan 8.300 nan 0.000 0.573 221 D N -1.102 119.354 120.400 0.093 0.000 2.474 221 D HA 0.145 4.785 4.640 -0.001 0.000 0.213 221 D C 2.296 178.588 176.300 -0.012 0.000 1.120 221 D CA 0.223 54.257 54.000 0.057 0.000 0.836 221 D CB 0.215 41.052 40.800 0.062 0.000 1.019 221 D HN 0.249 nan 8.370 nan 0.000 0.507 222 L N 0.823 121.999 121.223 -0.078 0.000 2.012 222 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 222 L C 2.407 179.190 176.870 -0.145 0.000 1.073 222 L CA 1.198 55.941 54.840 -0.161 0.000 0.748 222 L CB -0.255 41.620 42.059 -0.306 0.000 0.891 222 L HN -0.077 nan 8.230 nan 0.000 0.431 223 K N -0.060 120.275 120.400 -0.108 0.000 2.026 223 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 223 K C 1.998 178.565 176.600 -0.055 0.000 1.048 223 K CA 1.551 57.786 56.287 -0.086 0.000 0.929 223 K CB -0.217 32.254 32.500 -0.049 0.000 0.713 223 K HN 0.364 nan 8.250 nan 0.000 0.439 224 E N 1.051 121.234 120.200 -0.027 0.000 2.077 224 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 224 E C 1.703 178.288 176.600 -0.025 0.000 0.989 224 E CA 1.103 57.494 56.400 -0.015 0.000 0.800 224 E CB 0.118 29.821 29.700 0.004 0.000 0.746 224 E HN 0.188 nan 8.360 nan 0.000 0.452 225 N N 0.439 119.119 118.700 -0.033 0.000 2.142 225 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 225 N C 1.594 177.072 175.510 -0.053 0.000 1.023 225 N CA 1.322 54.351 53.050 -0.035 0.000 0.852 225 N CB -0.482 37.985 38.487 -0.034 0.000 0.998 225 N HN 0.255 nan 8.380 nan 0.000 0.424 226 A N 1.363 124.134 122.820 -0.081 0.000 1.902 226 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 226 A C 2.090 179.637 177.584 -0.063 0.000 1.181 226 A CA 1.377 53.357 52.037 -0.094 0.000 0.623 226 A CB -0.333 18.584 19.000 -0.138 0.000 0.818 226 A HN 0.258 nan 8.150 nan 0.000 0.443 227 K N -0.947 119.423 120.400 -0.049 0.000 2.148 227 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 227 K C 2.279 178.865 176.600 -0.024 0.000 1.050 227 K CA 1.370 57.638 56.287 -0.031 0.000 0.942 227 K CB -0.108 32.378 32.500 -0.024 0.000 0.724 227 K HN 0.333 nan 8.250 nan 0.000 0.446 228 R N 1.598 122.083 120.500 -0.024 0.000 2.075 228 R HA -0.028 4.312 4.340 -0.001 0.000 0.232 228 R C 1.945 178.231 176.300 -0.023 0.000 1.126 228 R CA 1.697 57.786 56.100 -0.018 0.000 0.963 228 R CB -0.716 29.576 30.300 -0.013 0.000 0.858 228 R HN 0.152 nan 8.270 nan 0.000 0.435 229 A N -0.055 122.745 122.820 -0.034 0.000 1.902 229 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 229 A C 2.334 179.893 177.584 -0.042 0.000 1.181 229 A CA 1.782 53.793 52.037 -0.044 0.000 0.623 229 A CB -0.754 18.208 19.000 -0.064 0.000 0.818 229 A HN 0.184 nan 8.150 nan 0.000 0.443 230 V N 0.175 120.067 119.914 -0.037 0.000 2.261 230 V HA -0.330 3.790 4.120 -0.001 0.000 0.246 230 V C 2.755 178.839 176.094 -0.016 0.000 1.047 230 V CA 2.312 64.596 62.300 -0.027 0.000 1.015 230 V CB -0.869 30.944 31.823 -0.017 0.000 0.642 230 V HN 0.813 nan 8.190 nan 0.000 0.446 231 Q N 0.218 120.010 119.800 -0.013 0.000 2.197 231 Q HA -0.241 4.099 4.340 -0.001 0.000 0.207 231 Q C 2.026 178.023 176.000 -0.005 0.000 0.984 231 Q CA 2.115 57.914 55.803 -0.006 0.000 0.869 231 Q CB -0.263 28.472 28.738 -0.005 0.000 0.906 231 Q HN 0.640 nan 8.270 nan 0.000 0.426 232 A N -0.362 122.453 122.820 -0.009 0.000 2.167 232 A HA 0.228 4.547 4.320 -0.001 0.000 0.214 232 A C 1.412 178.995 177.584 -0.002 0.000 1.151 232 A CA 0.991 53.026 52.037 -0.003 0.000 0.735 232 A CB -0.226 18.771 19.000 -0.005 0.000 0.802 232 A HN 0.694 nan 8.150 nan 0.000 0.467 233 G N -2.062 106.732 108.800 -0.010 0.000 2.151 233 G HA2 0.227 4.187 3.960 -0.001 0.000 0.156 233 G HA3 0.227 4.187 3.960 -0.001 0.000 0.156 233 G C 0.226 175.111 174.900 -0.025 0.000 1.017 233 G CA 0.021 45.115 45.100 -0.011 0.000 0.686 233 G HN 1.434 nan 8.290 nan 0.000 0.503 234 A N -0.054 122.738 122.820 -0.046 0.000 2.511 234 A HA 0.538 4.858 4.320 -0.001 0.000 0.242 234 A C 1.202 178.735 177.584 -0.085 0.000 1.069 234 A CA 0.919 52.905 52.037 -0.084 0.000 0.763 234 A CB 0.372 19.310 19.000 -0.104 0.000 1.001 234 A HN 0.220 nan 8.150 nan 0.000 0.498 235 D N 0.974 121.313 120.400 -0.101 0.000 2.197 235 D HA 0.161 4.801 4.640 -0.001 0.000 0.212 235 D C 0.354 176.569 176.300 -0.142 0.000 0.963 235 D CA 1.405 55.340 54.000 -0.108 0.000 0.864 235 D CB 0.140 40.890 40.800 -0.084 0.000 1.009 235 D HN 0.565 nan 8.370 nan 0.000 0.479 236 I N 0.703 121.185 120.570 -0.147 0.000 2.686 236 I HA 0.236 4.405 4.170 -0.001 0.000 0.295 236 I C -0.967 175.072 176.117 -0.129 0.000 1.114 236 I CA -0.700 60.521 61.300 -0.132 0.000 1.038 236 I CB 3.020 40.930 38.000 -0.150 0.000 1.238 236 I HN -0.299 nan 8.210 nan 0.000 0.420 237 L N 5.677 126.854 121.223 -0.077 0.000 2.280 237 L HA 0.415 4.754 4.340 -0.001 0.000 0.287 237 L C -0.594 176.278 176.870 0.003 0.000 1.023 237 L CA -0.708 54.095 54.840 -0.062 0.000 0.819 237 L CB 1.480 43.495 42.059 -0.074 0.000 1.212 237 L HN 0.357 nan 8.230 nan 0.000 0.420 238 L N 4.435 125.661 121.223 0.004 0.000 2.319 238 L HA 0.463 4.802 4.340 -0.001 0.000 0.280 238 L C -1.068 175.923 176.870 0.201 0.000 1.099 238 L CA 0.420 55.300 54.840 0.068 0.000 0.828 238 L CB 0.720 42.788 42.059 0.014 0.000 1.150 238 L HN 0.367 nan 8.230 nan 0.000 0.442 239 F N 4.744 124.716 119.950 0.036 0.000 2.557 239 F HA 0.450 4.977 4.527 -0.001 0.000 0.316 239 F C -0.250 175.620 175.800 0.117 0.000 1.141 239 F CA -0.906 57.124 58.000 0.050 0.000 0.922 239 F CB 1.226 40.229 39.000 0.005 0.000 1.194 239 F HN 0.471 nan 8.300 nan 0.000 0.443 240 N N 5.954 124.466 118.700 -0.314 0.000 2.895 240 N HA 0.087 4.827 4.740 -0.001 0.000 0.277 240 N C 1.429 176.594 175.510 -0.575 0.000 1.185 240 N CA 0.133 53.026 53.050 -0.261 0.000 1.106 240 N CB 0.850 39.240 38.487 -0.162 0.000 1.422 240 N HN 0.524 nan 8.380 nan 0.000 0.521 241 V N 0.532 120.101 119.914 -0.574 0.000 2.250 241 V HA -0.304 3.816 4.120 -0.001 0.000 0.253 241 V C 1.475 177.239 176.094 -0.550 0.000 1.065 241 V CA 1.765 63.687 62.300 -0.629 0.000 1.039 241 V CB -0.645 30.857 31.823 -0.534 0.000 0.647 241 V HN 0.470 nan 8.190 nan 0.000 0.446 242 F N 0.258 120.152 119.950 -0.093 0.000 2.771 242 F HA 0.201 4.727 4.527 -0.001 0.000 0.299 242 F C 2.012 177.786 175.800 -0.044 0.000 1.177 242 F CA 0.722 58.707 58.000 -0.025 0.000 1.450 242 F CB -0.639 38.369 39.000 0.014 0.000 1.114 242 F HN 0.102 nan 8.300 nan 0.000 0.587 243 A N -1.878 120.874 122.820 -0.114 0.000 2.147 243 A HA 0.079 4.398 4.320 -0.001 0.000 0.211 243 A C 1.218 178.519 177.584 -0.472 0.000 1.160 243 A CA 0.737 52.597 52.037 -0.295 0.000 0.781 243 A CB -0.368 18.352 19.000 -0.466 0.000 0.842 243 A HN 0.402 nan 8.150 nan 0.000 0.475 244 Y N -1.021 119.198 120.300 -0.135 0.000 2.673 244 Y HA 0.461 5.010 4.550 -0.001 0.000 0.278 244 Y C 1.238 177.113 175.900 -0.042 0.000 1.127 244 Y CA 0.198 58.255 58.100 -0.071 0.000 1.261 244 Y CB 0.465 38.917 38.460 -0.013 0.000 1.412 244 Y HN 0.386 nan 8.280 nan 0.000 0.496 245 G N -0.467 108.370 108.800 0.062 0.000 2.379 245 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.609 245 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.609 245 G C -0.191 174.674 174.900 -0.059 0.000 1.484 245 G CA -0.636 44.465 45.100 0.002 0.000 0.921 245 G HN 0.127 nan 8.290 nan 0.000 0.658 246 L N 0.312 121.453 121.223 -0.136 0.000 2.131 246 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 246 L C 2.504 179.382 176.870 0.013 0.000 1.092 246 L CA 2.016 56.785 54.840 -0.118 0.000 0.759 246 L CB -0.112 41.884 42.059 -0.105 0.000 0.903 246 L HN 0.766 nan 8.230 nan 0.000 0.435 247 D N -0.761 119.669 120.400 0.051 0.000 2.219 247 D HA -0.139 4.500 4.640 -0.001 0.000 0.205 247 D C 2.056 178.391 176.300 0.057 0.000 0.970 247 D CA 0.687 54.737 54.000 0.082 0.000 0.851 247 D CB 0.291 41.145 40.800 0.091 0.000 0.943 247 D HN 0.034 nan 8.370 nan 0.000 0.488 248 V N 0.707 120.654 119.914 0.055 0.000 2.407 248 V HA -0.129 3.991 4.120 -0.001 0.000 0.245 248 V C 2.460 178.555 176.094 0.000 0.000 1.041 248 V CA 0.964 63.279 62.300 0.026 0.000 1.040 248 V CB -0.457 31.413 31.823 0.078 0.000 0.671 248 V HN 0.391 nan 8.190 nan 0.000 0.455 249 L N 0.117 121.400 121.223 0.100 0.000 2.042 249 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 249 L C 2.524 179.389 176.870 -0.008 0.000 1.076 249 L CA 2.357 57.232 54.840 0.058 0.000 0.749 249 L CB -0.492 41.656 42.059 0.149 0.000 0.893 249 L HN 0.468 nan 8.230 nan 0.000 0.432 250 Q N -0.595 119.226 119.800 0.034 0.000 2.096 250 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 250 Q C 2.153 178.165 176.000 0.020 0.000 0.982 250 Q CA 2.309 58.145 55.803 0.055 0.000 0.850 250 Q CB 0.064 28.876 28.738 0.123 0.000 0.901 250 Q HN 0.499 nan 8.270 nan 0.000 0.422 251 S N 0.453 116.152 115.700 -0.001 0.000 2.399 251 S HA -0.092 4.378 4.470 -0.001 0.000 0.231 251 S C 1.829 176.397 174.600 -0.054 0.000 1.022 251 S CA 0.817 59.005 58.200 -0.019 0.000 0.983 251 S CB -0.121 63.068 63.200 -0.019 0.000 0.803 251 S HN 0.336 nan 8.310 nan 0.000 0.480 252 L N 0.886 122.045 121.223 -0.106 0.000 2.027 252 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 252 L C 2.789 179.613 176.870 -0.076 0.000 1.074 252 L CA 1.188 55.941 54.840 -0.146 0.000 0.745 252 L CB -0.673 41.209 42.059 -0.295 0.000 0.898 252 L HN 0.307 nan 8.230 nan 0.000 0.433 253 A N -0.073 122.720 122.820 -0.045 0.000 1.972 253 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 253 A C 2.068 179.655 177.584 0.006 0.000 1.169 253 A CA 1.597 53.635 52.037 0.002 0.000 0.635 253 A CB -0.410 18.604 19.000 0.024 0.000 0.810 253 A HN 0.478 nan 8.150 nan 0.000 0.446 254 E N -0.148 120.052 120.200 0.001 0.000 2.427 254 E HA -0.049 4.301 4.350 -0.001 0.000 0.196 254 E C -0.154 176.441 176.600 -0.009 0.000 1.028 254 E CA -0.004 56.397 56.400 0.001 0.000 0.864 254 E CB 0.086 29.789 29.700 0.005 0.000 0.813 254 E HN 0.445 nan 8.360 nan 0.000 0.514 255 D N 1.121 121.512 120.400 -0.016 0.000 2.325 255 D HA -0.021 4.618 4.640 -0.001 0.000 0.251 255 D C 0.150 176.443 176.300 -0.011 0.000 1.196 255 D CA -0.026 53.964 54.000 -0.017 0.000 0.866 255 D CB 0.899 41.681 40.800 -0.029 0.000 1.101 255 D HN -0.063 nan 8.370 nan 0.000 0.476 256 D N 2.623 123.016 120.400 -0.012 0.000 2.312 256 D HA -0.096 4.544 4.640 -0.001 0.000 0.211 256 D C 0.769 177.068 176.300 -0.002 0.000 0.964 256 D CA 0.653 54.646 54.000 -0.011 0.000 0.877 256 D CB 0.376 41.166 40.800 -0.017 0.000 0.924 256 D HN 0.631 nan 8.370 nan 0.000 0.515 257 E N 0.043 120.240 120.200 -0.005 0.000 2.463 257 E HA 0.104 4.454 4.350 -0.001 0.000 0.191 257 E C 0.440 177.039 176.600 -0.001 0.000 1.083 257 E CA 0.101 56.500 56.400 -0.003 0.000 0.872 257 E CB 0.535 30.230 29.700 -0.007 0.000 0.966 257 E HN 0.286 nan 8.360 nan 0.000 0.491 258 I N 2.185 122.758 120.570 0.005 0.000 2.925 258 I HA 0.128 4.297 4.170 -0.001 0.000 0.296 258 I C -2.162 173.993 176.117 0.064 0.000 1.413 258 I CA -1.497 59.809 61.300 0.009 0.000 0.932 258 I CB 1.193 39.179 38.000 -0.022 0.000 1.873 258 I HN -0.192 nan 8.210 nan 0.000 0.619 259 P HA 0.057 nan 4.420 nan 0.000 0.249 259 P C -0.219 177.275 177.300 0.323 0.000 1.686 259 P CA 0.359 63.566 63.100 0.179 0.000 0.873 259 P CB -0.182 31.587 31.700 0.116 0.000 1.828 260 V N -3.777 116.306 119.914 0.281 0.000 3.078 260 V HA 0.715 4.835 4.120 -0.001 0.000 0.311 260 V C -3.153 172.955 176.094 0.023 0.000 1.138 260 V CA -3.331 59.000 62.300 0.051 0.000 1.007 260 V CB 1.831 33.626 31.823 -0.048 0.000 1.045 260 V HN -0.222 nan 8.190 nan 0.000 0.432 261 P HA 0.524 nan 4.420 nan 0.000 0.274 261 P C -0.864 176.477 177.300 0.069 0.000 1.231 261 P CA -0.010 63.020 63.100 -0.117 0.000 0.790 261 P CB 0.505 32.080 31.700 -0.209 0.000 0.951 262 I N 2.016 122.687 120.570 0.168 0.000 2.436 262 I HA 0.415 4.585 4.170 -0.001 0.000 0.289 262 I C 0.003 176.296 176.117 0.293 0.000 1.010 262 I CA -0.649 60.747 61.300 0.160 0.000 1.098 262 I CB 1.556 39.617 38.000 0.100 0.000 1.266 262 I HN 0.218 nan 8.210 nan 0.000 0.434 263 M N 6.458 126.202 119.600 0.241 0.000 2.101 263 M HA 0.643 5.123 4.480 -0.001 0.000 0.340 263 M C -0.612 175.812 176.300 0.208 0.000 1.057 263 M CA -0.408 55.036 55.300 0.239 0.000 0.984 263 M CB 1.133 33.693 32.600 -0.066 0.000 1.560 263 M HN 0.693 nan 8.290 nan 0.000 0.435 264 A N 4.398 127.356 122.820 0.230 0.000 2.328 264 A HA 0.347 4.667 4.320 -0.001 0.000 0.284 264 A C -0.984 176.708 177.584 0.181 0.000 1.160 264 A CA -0.396 51.769 52.037 0.214 0.000 0.818 264 A CB 0.210 19.333 19.000 0.204 0.000 1.087 264 A HN 0.902 nan 8.150 nan 0.000 0.504 265 H N 4.722 123.851 119.070 0.097 0.000 2.457 265 H HA 0.378 4.934 4.556 -0.001 0.000 0.335 265 H C -2.101 173.302 175.328 0.124 0.000 1.115 265 H CA -1.941 54.149 56.048 0.071 0.000 1.219 265 H CB 2.279 32.058 29.762 0.028 0.000 1.471 265 H HN 0.427 nan 8.280 nan 0.000 0.491 266 P HA 0.038 nan 4.420 nan 0.000 0.245 266 P C 0.088 177.510 177.300 0.204 0.000 1.212 266 P CA -0.028 63.128 63.100 0.094 0.000 0.774 266 P CB -0.103 31.553 31.700 -0.074 0.000 0.999 267 A N 0.596 123.703 122.820 0.480 0.000 2.598 267 A HA 0.121 4.441 4.320 -0.001 0.000 0.239 267 A C 1.476 179.166 177.584 0.176 0.000 1.032 267 A CA 0.812 53.017 52.037 0.280 0.000 0.760 267 A CB -0.580 18.504 19.000 0.140 0.000 0.946 267 A HN 0.128 nan 8.150 nan 0.000 0.512 268 V N 0.749 120.728 119.914 0.108 0.000 0.600 268 V HA -0.377 3.743 4.120 -0.001 0.000 0.062 268 V C 2.289 178.450 176.094 0.112 0.000 2.720 268 V CA 2.907 65.267 62.300 0.101 0.000 3.715 268 V CB -2.604 29.293 31.823 0.123 0.000 1.182 268 V HN 1.802 nan 8.190 nan 0.000 1.140 269 S N 1.280 116.986 115.700 0.010 0.000 2.420 269 S HA -0.122 4.348 4.470 -0.001 0.000 0.237 269 S C 1.885 176.445 174.600 -0.066 0.000 1.023 269 S CA 2.216 60.260 58.200 -0.261 0.000 0.991 269 S CB -0.767 61.942 63.200 -0.819 0.000 0.792 269 S HN 1.489 nan 8.310 nan 0.000 0.488 270 G N 1.221 110.004 108.800 -0.028 0.000 2.470 270 G HA2 0.096 4.055 3.960 -0.001 0.000 0.220 270 G HA3 0.096 4.055 3.960 -0.001 0.000 0.220 270 G C 1.570 176.487 174.900 0.028 0.000 1.121 270 G CA 0.637 45.733 45.100 -0.006 0.000 0.766 270 G HN 0.821 nan 8.290 nan 0.000 0.553 271 A N -0.285 122.558 122.820 0.038 0.000 2.019 271 A HA 0.077 4.397 4.320 -0.001 0.000 0.219 271 A C 2.075 179.636 177.584 -0.038 0.000 1.164 271 A CA 1.225 53.249 52.037 -0.023 0.000 0.644 271 A CB -0.382 18.568 19.000 -0.083 0.000 0.805 271 A HN 0.450 nan 8.150 nan 0.000 0.449 272 Y N -0.012 120.267 120.300 -0.034 0.000 2.343 272 Y HA -0.016 4.533 4.550 -0.001 0.000 0.294 272 Y C 2.688 178.578 175.900 -0.017 0.000 1.122 272 Y CA 1.324 59.415 58.100 -0.014 0.000 1.173 272 Y CB 0.112 38.538 38.460 -0.056 0.000 1.077 272 Y HN 0.379 nan 8.280 nan 0.000 0.542 273 S N -0.929 114.838 115.700 0.113 0.000 2.539 273 S HA 0.341 4.811 4.470 -0.001 0.000 0.221 273 S C 1.738 176.351 174.600 0.021 0.000 0.987 273 S CA 0.112 58.332 58.200 0.033 0.000 0.929 273 S CB 0.065 63.236 63.200 -0.047 0.000 0.832 273 S HN 0.238 nan 8.310 nan 0.000 0.492 274 A N 1.817 124.656 122.820 0.031 0.000 1.972 274 A HA 0.133 4.453 4.320 -0.001 0.000 0.219 274 A C 1.485 179.086 177.584 0.029 0.000 1.169 274 A CA 1.145 53.194 52.037 0.021 0.000 0.635 274 A CB -0.710 18.302 19.000 0.021 0.000 0.810 274 A HN 0.560 nan 8.150 nan 0.000 0.446 275 S N -1.285 114.452 115.700 0.062 0.000 2.601 275 S HA 0.339 4.808 4.470 -0.001 0.000 0.271 275 S C 0.738 175.348 174.600 0.018 0.000 1.305 275 S CA -0.431 57.808 58.200 0.065 0.000 1.022 275 S CB 0.936 64.246 63.200 0.184 0.000 0.940 275 S HN 0.395 nan 8.310 nan 0.000 0.525 276 K N 2.638 123.018 120.400 -0.033 0.000 2.361 276 K HA 0.287 4.606 4.320 -0.001 0.000 0.194 276 K C 1.124 177.661 176.600 -0.105 0.000 1.032 276 K CA 0.340 56.603 56.287 -0.040 0.000 1.048 276 K CB 0.055 32.541 32.500 -0.023 0.000 0.842 276 K HN 0.551 nan 8.250 nan 0.000 0.526 277 L N -0.639 120.421 121.223 -0.273 0.000 2.470 277 L HA 0.173 4.513 4.340 -0.001 0.000 0.219 277 L C 0.191 176.729 176.870 -0.555 0.000 1.071 277 L CA 0.156 54.638 54.840 -0.598 0.000 0.850 277 L CB 0.180 41.608 42.059 -1.051 0.000 1.040 277 L HN -0.007 nan 8.230 nan 0.000 0.475 278 Y N -0.676 119.665 120.300 0.069 0.000 2.693 278 Y HA 0.730 5.280 4.550 -0.001 0.000 0.331 278 Y C 0.968 176.963 175.900 0.158 0.000 1.092 278 Y CA -0.618 57.568 58.100 0.143 0.000 1.131 278 Y CB 0.246 38.774 38.460 0.113 0.000 1.318 278 Y HN 0.039 nan 8.280 nan 0.000 0.510 279 G N -0.358 108.724 108.800 0.469 0.000 2.553 279 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.242 279 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.242 279 G C -1.669 173.263 174.900 0.053 0.000 1.277 279 G CA -0.453 44.849 45.100 0.338 0.000 0.910 279 G HN 0.820 nan 8.290 nan 0.000 0.576 280 V N 0.746 120.674 119.914 0.024 0.000 2.540 280 V HA 0.657 4.777 4.120 -0.001 0.000 0.302 280 V C 0.935 176.966 176.094 -0.104 0.000 1.035 280 V CA 0.078 62.288 62.300 -0.150 0.000 0.873 280 V CB 1.456 33.202 31.823 -0.128 0.000 0.992 280 V HN 1.810 nan 8.190 nan 0.000 0.428 281 S N 2.658 118.276 115.700 -0.136 0.000 2.560 281 S HA 0.055 4.525 4.470 -0.001 0.000 0.284 281 S C 1.459 175.979 174.600 -0.133 0.000 1.327 281 S CA 0.561 58.699 58.200 -0.104 0.000 1.055 281 S CB 1.248 64.394 63.200 -0.090 0.000 0.868 281 S HN 0.861 nan 8.310 nan 0.000 0.506 282 S N 3.462 119.091 115.700 -0.117 0.000 2.370 282 S HA -0.017 4.453 4.470 -0.001 0.000 0.226 282 S C -0.444 174.064 174.600 -0.154 0.000 1.033 282 S CA 1.332 59.441 58.200 -0.152 0.000 1.011 282 S CB -1.181 61.945 63.200 -0.123 0.000 0.852 282 S HN 0.840 nan 8.310 nan 0.000 0.457 283 P HA -0.082 nan 4.420 nan 0.000 0.217 283 P C 1.708 178.940 177.300 -0.113 0.000 1.150 283 P CA 0.794 63.871 63.100 -0.038 0.000 0.832 283 P CB -0.190 31.564 31.700 0.089 0.000 0.787 284 L N -0.783 120.314 121.223 -0.210 0.000 2.056 284 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 284 L C 2.514 179.194 176.870 -0.316 0.000 1.078 284 L CA 1.627 56.241 54.840 -0.377 0.000 0.749 284 L CB -1.452 40.423 42.059 -0.307 0.000 0.901 284 L HN -0.176 nan 8.230 nan 0.000 0.433 285 L N -1.259 119.822 121.223 -0.236 0.000 1.993 285 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 285 L C 2.343 179.176 176.870 -0.061 0.000 1.074 285 L CA 1.230 55.965 54.840 -0.176 0.000 0.746 285 L CB -0.555 41.290 42.059 -0.357 0.000 0.896 285 L HN 0.209 nan 8.230 nan 0.000 0.435 286 L N -0.850 120.304 121.223 -0.115 0.000 2.478 286 L HA 0.005 4.345 4.340 -0.001 0.000 0.223 286 L C 1.998 178.850 176.870 -0.029 0.000 1.140 286 L CA 0.638 55.468 54.840 -0.017 0.000 0.842 286 L CB -0.778 41.252 42.059 -0.048 0.000 0.953 286 L HN 0.321 nan 8.230 nan 0.000 0.452 287 G N -0.089 108.649 108.800 -0.103 0.000 2.598 287 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.225 287 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.225 287 G C 1.350 176.135 174.900 -0.191 0.000 1.631 287 G CA 0.111 45.165 45.100 -0.077 0.000 0.821 287 G HN 0.019 nan 8.290 nan 0.000 0.610 288 K N 0.034 120.169 120.400 -0.441 0.000 1.991 288 K HA 0.041 4.361 4.320 -0.001 0.000 0.212 288 K C 2.604 178.690 176.600 -0.856 0.000 1.049 288 K CA 1.245 57.066 56.287 -0.777 0.000 0.932 288 K CB -0.436 31.378 32.500 -1.145 0.000 0.717 288 K HN 0.259 nan 8.250 nan 0.000 0.441 289 L N 1.051 121.901 121.223 -0.622 0.000 2.042 289 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 289 L C 2.572 179.279 176.870 -0.271 0.000 1.076 289 L CA 1.134 55.701 54.840 -0.455 0.000 0.749 289 L CB -0.516 41.397 42.059 -0.244 0.000 0.893 289 L HN 0.299 nan 8.230 nan 0.000 0.432 290 L N -0.408 120.725 121.223 -0.151 0.000 2.079 290 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 290 L C 2.904 179.732 176.870 -0.070 0.000 1.081 290 L CA 1.295 56.104 54.840 -0.052 0.000 0.752 290 L CB -0.455 41.633 42.059 0.049 0.000 0.896 290 L HN 0.313 nan 8.230 nan 0.000 0.433 291 R N -0.896 119.529 120.500 -0.124 0.000 2.066 291 R HA -0.191 4.148 4.340 -0.001 0.000 0.232 291 R C 2.467 178.679 176.300 -0.147 0.000 1.131 291 R CA 1.460 57.511 56.100 -0.081 0.000 0.955 291 R CB -0.282 29.994 30.300 -0.039 0.000 0.851 291 R HN 0.161 nan 8.270 nan 0.000 0.432 292 Y N 0.418 120.362 120.300 -0.593 0.000 2.165 292 Y HA -0.080 4.470 4.550 -0.001 0.000 0.286 292 Y C 2.382 178.009 175.900 -0.455 0.000 1.155 292 Y CA 0.810 58.346 58.100 -0.940 0.000 1.164 292 Y CB -0.960 36.867 38.460 -1.054 0.000 0.978 292 Y HN 0.246 nan 8.280 nan 0.000 0.513 293 A N -0.858 121.912 122.820 -0.084 0.000 2.121 293 A HA 0.266 4.586 4.320 -0.001 0.000 0.218 293 A C 2.047 179.645 177.584 0.024 0.000 1.154 293 A CA 1.409 53.460 52.037 0.024 0.000 0.679 293 A CB -0.926 18.079 19.000 0.008 0.000 0.795 293 A HN 0.668 nan 8.150 nan 0.000 0.458 294 G N -2.774 106.020 108.800 -0.010 0.000 2.159 294 G HA2 0.214 4.173 3.960 -0.001 0.000 0.170 294 G HA3 0.214 4.173 3.960 -0.001 0.000 0.170 294 G C 0.228 175.160 174.900 0.053 0.000 1.007 294 G CA 0.020 45.134 45.100 0.024 0.000 0.672 294 G HN 1.457 nan 8.290 nan 0.000 0.507 295 A N 0.441 123.294 122.820 0.056 0.000 2.409 295 A HA 0.564 4.883 4.320 -0.001 0.000 0.267 295 A C 1.131 178.771 177.584 0.092 0.000 1.127 295 A CA 0.613 52.712 52.037 0.103 0.000 0.795 295 A CB 0.296 19.369 19.000 0.121 0.000 1.061 295 A HN 0.216 nan 8.150 nan 0.000 0.502 296 D N 1.300 121.761 120.400 0.102 0.000 2.234 296 D HA 0.059 4.698 4.640 -0.001 0.000 0.205 296 D C -0.444 175.726 176.300 -0.217 0.000 0.962 296 D CA 1.487 55.454 54.000 -0.055 0.000 0.855 296 D CB 0.125 40.870 40.800 -0.091 0.000 0.951 296 D HN 0.568 nan 8.370 nan 0.000 0.500 297 F N -0.405 119.625 119.950 0.132 0.000 2.565 297 F HA 0.302 4.829 4.527 -0.001 0.000 0.313 297 F C 0.050 175.915 175.800 0.108 0.000 1.091 297 F CA -0.968 57.108 58.000 0.126 0.000 0.915 297 F CB 2.310 41.337 39.000 0.045 0.000 1.208 297 F HN -0.432 nan 8.300 nan 0.000 0.453 298 S N 3.206 119.091 115.700 0.309 0.000 2.756 298 S HA 0.672 5.141 4.470 -0.001 0.000 0.303 298 S C -1.355 173.351 174.600 0.178 0.000 1.135 298 S CA -0.485 57.865 58.200 0.249 0.000 1.066 298 S CB 0.305 63.667 63.200 0.270 0.000 1.008 298 S HN 0.475 nan 8.310 nan 0.000 0.482 299 L N 6.317 127.568 121.223 0.046 0.000 2.305 299 L HA 0.694 5.034 4.340 -0.001 0.000 0.281 299 L C -0.299 176.516 176.870 -0.091 0.000 1.085 299 L CA 0.091 54.826 54.840 -0.175 0.000 0.813 299 L CB 0.412 42.333 42.059 -0.230 0.000 1.157 299 L HN 0.683 nan 8.230 nan 0.000 0.436 300 F N 2.171 122.032 119.950 -0.147 0.000 2.654 300 F HA 0.732 5.259 4.527 -0.001 0.000 0.308 300 F C -2.830 172.882 175.800 -0.146 0.000 1.108 300 F CA -2.748 55.167 58.000 -0.142 0.000 0.957 300 F CB 0.779 39.714 39.000 -0.108 0.000 1.309 300 F HN 0.263 nan 8.300 nan 0.000 0.446 301 P HA 0.060 nan 4.420 nan 0.000 0.262 301 P C -0.278 177.054 177.300 0.053 0.000 1.182 301 P CA 0.219 63.326 63.100 0.011 0.000 0.761 301 P CB 1.151 32.860 31.700 0.015 0.000 0.795 302 S N 3.769 119.417 115.700 -0.087 0.000 2.601 302 S HA 0.316 4.785 4.470 -0.001 0.000 0.271 302 S C -1.360 173.096 174.600 -0.241 0.000 1.305 302 S CA -1.131 56.974 58.200 -0.159 0.000 1.022 302 S CB 0.362 63.447 63.200 -0.193 0.000 0.940 302 S HN 0.401 nan 8.310 nan 0.000 0.525 303 P HA 0.137 nan 4.420 nan 0.000 0.253 303 P C -0.786 176.265 177.300 -0.415 0.000 1.281 303 P CA 0.299 63.159 63.100 -0.399 0.000 0.792 303 P CB -0.288 31.187 31.700 -0.375 0.000 1.193 312 E N 1.271 121.431 120.200 -0.067 0.000 2.285 312 E HA -0.007 4.343 4.350 -0.001 0.000 0.194 312 E C 1.087 177.637 176.600 -0.083 0.000 0.997 312 E CA 0.785 57.139 56.400 -0.076 0.000 0.845 312 E CB 0.347 30.010 29.700 -0.063 0.000 0.782 312 E HN 0.306 nan 8.360 nan 0.000 0.491 313 E N -0.011 120.143 120.200 -0.075 0.000 2.112 313 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 313 E C 2.010 178.524 176.600 -0.144 0.000 0.979 313 E CA 0.637 56.980 56.400 -0.095 0.000 0.814 313 E CB 0.015 29.668 29.700 -0.079 0.000 0.762 313 E HN 0.238 nan 8.360 nan 0.000 0.460 314 A N 1.383 124.147 122.820 -0.093 0.000 1.908 314 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 314 A C 2.182 179.757 177.584 -0.015 0.000 1.181 314 A CA 1.121 53.124 52.037 -0.056 0.000 0.627 314 A CB -0.583 18.533 19.000 0.193 0.000 0.818 314 A HN 0.124 nan 8.150 nan 0.000 0.445 315 L N -1.052 120.161 121.223 -0.016 0.000 2.109 315 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 315 L C 3.088 179.886 176.870 -0.121 0.000 1.086 315 L CA 0.847 55.662 54.840 -0.042 0.000 0.760 315 L CB -0.553 41.423 42.059 -0.139 0.000 0.910 315 L HN 0.422 nan 8.230 nan 0.000 0.437 316 A N 0.573 123.290 122.820 -0.172 0.000 1.908 316 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 316 A C 2.225 179.650 177.584 -0.266 0.000 1.181 316 A CA 1.585 53.468 52.037 -0.256 0.000 0.627 316 A CB -0.668 18.228 19.000 -0.173 0.000 0.818 316 A HN 0.329 nan 8.150 nan 0.000 0.445 317 I N -0.834 119.592 120.570 -0.239 0.000 2.127 317 I HA -0.250 3.919 4.170 -0.001 0.000 0.241 317 I C 2.858 178.844 176.117 -0.218 0.000 1.075 317 I CA 1.647 62.779 61.300 -0.281 0.000 1.334 317 I CB -0.404 37.146 38.000 -0.751 0.000 1.040 317 I HN 0.417 nan 8.210 nan 0.000 0.405 318 S N 0.628 116.204 115.700 -0.207 0.000 2.374 318 S HA -0.296 4.174 4.470 -0.001 0.000 0.227 318 S C 2.145 176.756 174.600 0.018 0.000 1.037 318 S CA 1.986 60.218 58.200 0.054 0.000 1.024 318 S CB -0.267 63.166 63.200 0.388 0.000 0.861 318 S HN 0.333 nan 8.310 nan 0.000 0.456 319 K N -0.925 119.420 120.400 -0.091 0.000 2.032 319 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 319 K C 1.833 178.352 176.600 -0.135 0.000 1.048 319 K CA 1.855 58.045 56.287 -0.162 0.000 0.927 319 K CB -0.364 31.943 32.500 -0.322 0.000 0.712 319 K HN 0.464 nan 8.250 nan 0.000 0.441 320 Y N 1.001 121.262 120.300 -0.066 0.000 2.293 320 Y HA -0.117 4.432 4.550 -0.001 0.000 0.291 320 Y C 1.979 177.851 175.900 -0.047 0.000 1.137 320 Y CA 0.912 58.966 58.100 -0.077 0.000 1.202 320 Y CB -0.228 38.142 38.460 -0.149 0.000 0.990 320 Y HN 0.026 nan 8.280 nan 0.000 0.537 321 L N -0.870 120.419 121.223 0.110 0.000 2.141 321 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 321 L C 2.230 179.136 176.870 0.061 0.000 1.094 321 L CA 1.909 56.796 54.840 0.078 0.000 0.763 321 L CB -0.693 41.417 42.059 0.086 0.000 0.908 321 L HN 0.316 nan 8.230 nan 0.000 0.437 322 T N -3.647 110.936 114.554 0.049 0.000 2.990 322 T HA 0.035 4.385 4.350 -0.001 0.000 0.250 322 T C 0.696 175.414 174.700 0.030 0.000 1.041 322 T CA -0.469 61.645 62.100 0.023 0.000 1.010 322 T CB -0.276 68.600 68.868 0.014 0.000 1.003 322 T HN 0.405 nan 8.240 nan 0.000 0.499 323 E N 2.404 122.629 120.200 0.042 0.000 2.502 323 E HA -0.008 4.342 4.350 -0.001 0.000 0.261 323 E C -0.913 175.724 176.600 0.062 0.000 0.974 323 E CA -0.345 56.080 56.400 0.041 0.000 0.936 323 E CB 0.202 29.930 29.700 0.046 0.000 0.926 323 E HN 0.298 nan 8.360 nan 0.000 0.459 324 D N 2.642 123.065 120.400 0.038 0.000 2.488 324 D HA -0.005 4.634 4.640 -0.001 0.000 0.238 324 D C -0.510 175.818 176.300 0.046 0.000 1.138 324 D CA 1.006 55.025 54.000 0.032 0.000 0.873 324 D CB 0.631 41.438 40.800 0.012 0.000 1.183 324 D HN 0.469 nan 8.370 nan 0.000 0.458 325 D N 0.308 120.727 120.400 0.032 0.000 2.804 325 D HA 0.178 4.818 4.640 -0.001 0.000 0.209 325 D C -0.019 176.236 176.300 -0.075 0.000 1.314 325 D CA -0.584 53.417 54.000 0.002 0.000 0.894 325 D CB 1.524 42.377 40.800 0.089 0.000 1.615 325 D HN 0.247 nan 8.370 nan 0.000 0.571 326 A N 2.313 125.063 122.820 -0.117 0.000 2.172 326 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 326 A C 1.696 179.137 177.584 -0.239 0.000 1.154 326 A CA 1.287 53.241 52.037 -0.138 0.000 0.701 326 A CB 0.088 19.021 19.000 -0.112 0.000 0.789 326 A HN 0.432 nan 8.150 nan 0.000 0.465 327 S N -1.166 114.267 115.700 -0.445 0.000 2.458 327 S HA 0.310 4.780 4.470 -0.001 0.000 0.223 327 S C -0.162 173.938 174.600 -0.834 0.000 1.019 327 S CA 0.241 57.965 58.200 -0.793 0.000 0.937 327 S CB -0.062 62.325 63.200 -1.354 0.000 0.788 327 S HN 0.442 nan 8.310 nan 0.000 0.511 328 F N 1.415 121.308 119.950 -0.095 0.000 2.565 328 F HA 0.500 5.027 4.527 -0.001 0.000 0.313 328 F C 0.091 175.870 175.800 -0.035 0.000 1.091 328 F CA -1.653 56.305 58.000 -0.070 0.000 0.915 328 F CB 1.068 40.015 39.000 -0.087 0.000 1.208 328 F HN -0.360 nan 8.300 nan 0.000 0.453 329 K N 1.416 121.920 120.400 0.174 0.000 2.230 329 K HA 0.289 4.608 4.320 -0.001 0.000 0.253 329 K C -0.315 176.337 176.600 0.086 0.000 1.008 329 K CA -0.619 55.718 56.287 0.083 0.000 0.910 329 K CB 0.700 33.230 32.500 0.050 0.000 0.994 329 K HN 0.562 nan 8.250 nan 0.000 0.495 330 K N 0.624 121.040 120.400 0.025 0.000 2.098 330 K HA 0.228 4.547 4.320 -0.001 0.000 0.257 330 K C -0.368 176.206 176.600 -0.045 0.000 0.999 330 K CA -0.429 55.857 56.287 -0.002 0.000 0.924 330 K CB 1.415 33.886 32.500 -0.048 0.000 1.028 330 K HN 0.389 nan 8.250 nan 0.000 0.466 331 S N 0.821 116.501 115.700 -0.034 0.000 2.638 331 S HA 0.400 4.869 4.470 -0.001 0.000 0.298 331 S C -0.682 173.886 174.600 -0.054 0.000 1.111 331 S CA -0.768 57.413 58.200 -0.032 0.000 1.027 331 S CB 0.505 63.727 63.200 0.037 0.000 1.064 331 S HN 0.323 nan 8.310 nan 0.000 0.525 332 F N 2.159 122.052 119.950 -0.094 0.000 2.438 332 F HA 0.221 4.748 4.527 -0.001 0.000 0.356 332 F C 0.995 176.846 175.800 0.085 0.000 1.099 332 F CA 0.049 58.037 58.000 -0.021 0.000 1.185 332 F CB 0.714 39.670 39.000 -0.074 0.000 1.115 332 F HN 0.398 nan 8.300 nan 0.000 0.526 333 S N 3.078 118.952 115.700 0.290 0.000 2.545 333 S HA 0.433 4.902 4.470 -0.001 0.000 0.275 333 S C -0.295 174.314 174.600 0.016 0.000 1.299 333 S CA -0.732 57.614 58.200 0.243 0.000 1.048 333 S CB 1.358 64.692 63.200 0.223 0.000 0.938 333 S HN 0.381 nan 8.310 nan 0.000 0.496 334 V N 4.573 124.301 119.914 -0.311 0.000 2.383 334 V HA 0.262 4.382 4.120 -0.001 0.000 0.261 334 V C -2.656 172.853 176.094 -0.976 0.000 0.987 334 V CA -1.876 60.141 62.300 -0.472 0.000 0.853 334 V CB 0.408 32.086 31.823 -0.242 0.000 1.095 334 V HN 0.587 nan 8.190 nan 0.000 0.461 335 P HA 0.225 nan 4.420 nan 0.000 0.265 335 P C -0.116 176.861 177.300 -0.539 0.000 1.193 335 P CA 0.803 63.294 63.100 -1.015 0.000 0.765 335 P CB 0.641 31.946 31.700 -0.657 0.000 0.823 336 S N 1.422 116.872 115.700 -0.417 0.000 2.599 336 S HA 0.814 5.283 4.470 -0.001 0.000 0.287 336 S C -0.905 173.601 174.600 -0.156 0.000 1.105 336 S CA -0.027 58.020 58.200 -0.254 0.000 0.899 336 S CB 1.874 64.918 63.200 -0.260 0.000 1.100 336 S HN 0.726 nan 8.310 nan 0.000 0.482 337 A N 0.123 122.874 122.820 -0.114 0.000 2.435 337 A HA 0.398 4.717 4.320 -0.001 0.000 0.686 337 A C 0.849 178.387 177.584 -0.076 0.000 0.138 337 A CA 0.165 52.155 52.037 -0.078 0.000 0.024 337 A CB -1.579 17.382 19.000 -0.065 0.000 3.974 337 A HN 2.626 nan 8.150 nan 0.000 0.548 338 G N 0.057 108.821 108.800 -0.061 0.000 2.323 338 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.292 338 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.292 338 G C 0.031 174.840 174.900 -0.152 0.000 1.040 338 G CA 0.797 45.857 45.100 -0.067 0.000 0.942 338 G HN 1.827 nan 8.290 nan 0.000 0.506 339 I N 0.620 121.147 120.570 -0.072 0.000 2.406 339 I HA 0.582 4.751 4.170 -0.001 0.000 0.290 339 I C 0.254 176.474 176.117 0.172 0.000 0.999 339 I CA -1.164 60.120 61.300 -0.027 0.000 1.124 339 I CB 1.777 39.789 38.000 0.019 0.000 1.289 339 I HN 0.473 nan 8.210 nan 0.000 0.441 340 H N 4.281 123.528 119.070 0.294 0.000 2.985 340 H HA 0.485 5.041 4.556 -0.001 0.000 0.360 340 H C -2.747 172.564 175.328 -0.028 0.000 1.221 340 H CA -2.246 53.879 56.048 0.129 0.000 1.121 340 H CB 0.652 30.344 29.762 -0.116 0.000 1.854 340 H HN 0.097 nan 8.280 nan 0.000 0.551 341 P HA -0.219 nan 4.420 nan 0.000 0.219 341 P C 1.627 178.858 177.300 -0.114 0.000 1.153 341 P CA 2.913 65.724 63.100 -0.483 0.000 0.865 341 P CB -0.201 31.212 31.700 -0.478 0.000 0.788 342 G N -2.065 106.806 108.800 0.118 0.000 2.450 342 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 342 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 342 G C 1.043 175.658 174.900 -0.475 0.000 1.130 342 G CA 0.349 45.370 45.100 -0.132 0.000 0.760 342 G HN 0.219 nan 8.290 nan 0.000 0.557 343 F N 0.290 119.955 119.950 -0.474 0.000 2.710 343 F HA 0.117 4.644 4.527 -0.001 0.000 0.298 343 F C 2.552 178.201 175.800 -0.252 0.000 1.137 343 F CA -0.196 57.512 58.000 -0.488 0.000 1.444 343 F CB 0.005 38.674 39.000 -0.552 0.000 1.111 343 F HN -0.058 nan 8.300 nan 0.000 0.580 344 V N 1.329 121.262 119.914 0.032 0.000 2.278 344 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 344 V C -0.264 175.889 176.094 0.097 0.000 1.062 344 V CA 2.225 64.589 62.300 0.107 0.000 1.038 344 V CB -1.658 30.227 31.823 0.104 0.000 0.646 344 V HN 0.200 nan 8.190 nan 0.000 0.447 345 P HA -0.146 nan 4.420 nan 0.000 0.216 345 P C 1.748 179.182 177.300 0.223 0.000 1.150 345 P CA 1.612 64.750 63.100 0.063 0.000 0.837 345 P CB -0.106 31.567 31.700 -0.045 0.000 0.786 346 F N -0.927 119.025 119.950 0.004 0.000 2.084 346 F HA -0.163 4.363 4.527 -0.001 0.000 0.296 346 F C 2.276 178.147 175.800 0.118 0.000 1.111 346 F CA 0.641 58.651 58.000 0.016 0.000 1.224 346 F CB -0.536 38.404 39.000 -0.100 0.000 0.991 346 F HN -0.201 nan 8.300 nan 0.000 0.471 347 I N -0.133 120.656 120.570 0.366 0.000 2.151 347 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 347 I C 2.211 178.591 176.117 0.438 0.000 1.080 347 I CA 1.143 62.763 61.300 0.533 0.000 1.339 347 I CB -0.669 37.596 38.000 0.442 0.000 1.039 347 I HN -0.049 nan 8.210 nan 0.000 0.409 348 V N 0.833 120.924 119.914 0.294 0.000 2.490 348 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 348 V C 2.611 178.810 176.094 0.174 0.000 1.061 348 V CA 1.963 64.400 62.300 0.228 0.000 1.064 348 V CB -0.887 31.037 31.823 0.169 0.000 0.670 348 V HN 0.437 nan 8.190 nan 0.000 0.461 349 R N 0.268 120.865 120.500 0.161 0.000 2.066 349 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 349 R C 1.944 178.241 176.300 -0.005 0.000 1.131 349 R CA 1.993 58.145 56.100 0.087 0.000 0.955 349 R CB -0.262 30.103 30.300 0.107 0.000 0.851 349 R HN 0.486 nan 8.270 nan 0.000 0.432 350 D N -0.828 119.531 120.400 -0.067 0.000 2.234 350 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 350 D C 0.864 176.783 176.300 -0.635 0.000 0.962 350 D CA 1.053 54.809 54.000 -0.407 0.000 0.855 350 D CB 0.203 40.637 40.800 -0.610 0.000 0.951 350 D HN 0.284 nan 8.370 nan 0.000 0.500 351 F N -0.237 119.796 119.950 0.139 0.000 2.746 351 F HA 0.348 4.874 4.527 -0.001 0.000 0.320 351 F C 1.492 177.355 175.800 0.104 0.000 1.097 351 F CA 0.063 58.139 58.000 0.127 0.000 1.195 351 F CB 0.650 39.755 39.000 0.174 0.000 1.056 351 F HN -0.076 nan 8.300 nan 0.000 0.562 352 G N 0.972 109.901 108.800 0.214 0.000 2.693 352 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.226 352 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.226 352 G C 0.524 175.533 174.900 0.182 0.000 1.354 352 G CA -0.064 45.131 45.100 0.158 0.000 0.873 352 G HN 0.140 nan 8.290 nan 0.000 0.562 353 K N 0.258 120.743 120.400 0.142 0.000 2.305 353 K HA 0.171 4.490 4.320 -0.001 0.000 0.199 353 K C 0.929 177.639 176.600 0.184 0.000 1.047 353 K CA 1.045 57.424 56.287 0.153 0.000 0.976 353 K CB 0.188 32.760 32.500 0.121 0.000 0.765 353 K HN 0.405 nan 8.250 nan 0.000 0.474 354 D N 1.109 121.590 120.400 0.135 0.000 2.713 354 D HA 0.060 4.700 4.640 -0.001 0.000 0.229 354 D C -0.947 175.458 176.300 0.175 0.000 1.136 354 D CA 0.185 54.230 54.000 0.075 0.000 1.010 354 D CB 0.221 40.925 40.800 -0.160 0.000 1.084 354 D HN -0.168 nan 8.370 nan 0.000 0.495 355 V N 0.397 120.542 119.914 0.385 0.000 3.049 355 V HA 0.389 4.509 4.120 -0.001 0.000 0.309 355 V C -1.073 175.210 176.094 0.315 0.000 1.148 355 V CA -0.711 61.805 62.300 0.359 0.000 0.990 355 V CB 2.774 34.749 31.823 0.252 0.000 1.039 355 V HN -0.061 nan 8.190 nan 0.000 0.430 356 V N 6.299 126.315 119.914 0.170 0.000 2.394 356 V HA 0.467 4.587 4.120 -0.001 0.000 0.282 356 V C -0.068 175.989 176.094 -0.062 0.000 1.031 356 V CA -0.630 61.666 62.300 -0.006 0.000 0.881 356 V CB 1.504 33.278 31.823 -0.082 0.000 0.982 356 V HN 0.614 nan 8.190 nan 0.000 0.451 357 I N 4.769 125.301 120.570 -0.062 0.000 2.347 357 I HA 0.177 4.347 4.170 -0.001 0.000 0.294 357 I C 0.552 176.540 176.117 -0.214 0.000 1.090 357 I CA 0.067 61.321 61.300 -0.077 0.000 1.314 357 I CB 0.232 38.224 38.000 -0.013 0.000 1.423 357 I HN 0.569 nan 8.210 nan 0.000 0.503 358 N N 5.885 124.460 118.700 -0.208 0.000 2.482 358 N HA 0.207 4.947 4.740 -0.001 0.000 0.242 358 N C 0.787 176.130 175.510 -0.278 0.000 1.100 358 N CA -0.062 52.837 53.050 -0.251 0.000 0.946 358 N CB 1.245 39.596 38.487 -0.227 0.000 1.227 358 N HN 0.635 nan 8.380 nan 0.000 0.508 359 A N 2.733 125.283 122.820 -0.450 0.000 2.239 359 A HA 0.281 4.600 4.320 -0.001 0.000 0.209 359 A C 1.384 178.854 177.584 -0.190 0.000 1.171 359 A CA 0.728 52.467 52.037 -0.498 0.000 0.768 359 A CB -0.897 17.537 19.000 -0.943 0.000 0.790 359 A HN 0.885 nan 8.150 nan 0.000 0.478 360 G N -0.966 107.735 108.800 -0.164 0.000 2.574 360 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.282 360 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.282 360 G C 0.980 175.868 174.900 -0.020 0.000 1.257 360 G CA 0.133 45.183 45.100 -0.083 0.000 0.956 360 G HN 1.361 nan 8.290 nan 0.000 0.560 361 G N 0.197 109.017 108.800 0.034 0.000 3.284 361 G HA2 0.489 4.448 3.960 -0.001 0.000 0.236 361 G HA3 0.489 4.448 3.960 -0.001 0.000 0.236 361 G C 1.330 176.356 174.900 0.211 0.000 1.158 361 G CA 1.147 46.336 45.100 0.147 0.000 0.774 361 G HN 1.603 nan 8.290 nan 0.000 0.545 362 G N 1.415 110.273 108.800 0.097 0.000 2.534 362 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.217 362 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.217 362 G C 1.690 176.709 174.900 0.198 0.000 1.128 362 G CA 0.911 46.052 45.100 0.067 0.000 0.784 362 G HN 0.608 nan 8.290 nan 0.000 0.542 363 I N -2.182 118.499 120.570 0.185 0.000 2.394 363 I HA -0.050 4.119 4.170 -0.001 0.000 0.251 363 I C 2.197 178.375 176.117 0.103 0.000 1.136 363 I CA 1.098 62.494 61.300 0.159 0.000 1.425 363 I CB -0.619 37.348 38.000 -0.056 0.000 1.079 363 I HN 0.021 nan 8.210 nan 0.000 0.425 364 H N 1.567 120.726 119.070 0.148 0.000 2.543 364 H HA 0.067 4.622 4.556 -0.001 0.000 0.286 364 H C 2.304 177.748 175.328 0.194 0.000 1.037 364 H CA 1.168 57.300 56.048 0.141 0.000 1.250 364 H CB -0.376 29.450 29.762 0.106 0.000 1.373 364 H HN 0.527 nan 8.280 nan 0.000 0.580 365 G N -0.568 108.449 108.800 0.362 0.000 2.623 365 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.214 365 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.214 365 G C 0.494 175.624 174.900 0.384 0.000 1.138 365 G CA -0.210 45.124 45.100 0.389 0.000 0.794 365 G HN 0.401 nan 8.290 nan 0.000 0.535 366 H N 2.091 121.335 119.070 0.291 0.000 3.001 366 H HA 0.024 4.580 4.556 -0.001 0.000 0.334 366 H C -0.918 174.454 175.328 0.072 0.000 1.034 366 H CA -1.017 55.135 56.048 0.174 0.000 1.420 366 H CB 1.764 31.615 29.762 0.148 0.000 1.405 366 H HN 0.040 nan 8.280 nan 0.000 0.593 367 P HA -0.159 nan 4.420 nan 0.000 0.218 367 P C 0.302 177.709 177.300 0.178 0.000 1.146 367 P CA 1.157 64.263 63.100 0.010 0.000 0.813 367 P CB 0.492 32.104 31.700 -0.146 0.000 0.778 368 N N -0.172 118.806 118.700 0.464 0.000 2.380 368 N HA 0.208 4.948 4.740 -0.001 0.000 0.255 368 N C 1.089 176.660 175.510 0.102 0.000 1.158 368 N CA 0.696 53.875 53.050 0.215 0.000 0.878 368 N CB 0.508 39.076 38.487 0.136 0.000 1.138 368 N HN 0.165 nan 8.380 nan 0.000 0.509 369 G N 1.005 109.894 108.800 0.150 0.000 2.697 369 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.240 369 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.240 369 G C 0.916 175.815 174.900 -0.002 0.000 1.346 369 G CA -0.038 45.109 45.100 0.080 0.000 0.887 369 G HN 0.343 nan 8.290 nan 0.000 0.569 370 A N -1.421 121.352 122.820 -0.078 0.000 1.930 370 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 370 A C 2.376 179.851 177.584 -0.181 0.000 1.175 370 A CA 2.376 54.288 52.037 -0.207 0.000 0.627 370 A CB -0.486 18.314 19.000 -0.333 0.000 0.815 370 A HN 0.780 nan 8.150 nan 0.000 0.443 371 Q N -0.858 118.851 119.800 -0.152 0.000 2.096 371 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 371 Q C 2.170 178.051 176.000 -0.198 0.000 0.982 371 Q CA 1.405 57.112 55.803 -0.159 0.000 0.850 371 Q CB -0.407 28.257 28.738 -0.124 0.000 0.901 371 Q HN 0.694 nan 8.270 nan 0.000 0.422 372 G N -0.204 108.438 108.800 -0.264 0.000 2.421 372 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.217 372 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.217 372 G C 1.289 175.733 174.900 -0.759 0.000 1.143 372 G CA 0.671 45.473 45.100 -0.497 0.000 0.784 372 G HN 0.461 nan 8.290 nan 0.000 0.541 373 G N 0.788 109.287 108.800 -0.503 0.000 2.403 373 G HA2 0.113 4.072 3.960 -0.001 0.000 0.216 373 G HA3 0.113 4.072 3.960 -0.001 0.000 0.216 373 G C 1.726 176.683 174.900 0.095 0.000 1.154 373 G CA 1.263 46.305 45.100 -0.097 0.000 0.784 373 G HN 0.506 nan 8.290 nan 0.000 0.538 374 G N 0.950 109.743 108.800 -0.013 0.000 2.421 374 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 374 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 374 G C 1.796 176.715 174.900 0.032 0.000 1.171 374 G CA 1.107 46.221 45.100 0.023 0.000 0.775 374 G HN 0.468 nan 8.290 nan 0.000 0.543 375 K N 0.721 121.082 120.400 -0.065 0.000 2.074 375 K HA -0.046 4.274 4.320 -0.001 0.000 0.209 375 K C 2.931 179.522 176.600 -0.014 0.000 1.048 375 K CA 1.078 57.328 56.287 -0.061 0.000 0.926 375 K CB -0.282 32.160 32.500 -0.098 0.000 0.713 375 K HN 0.273 nan 8.250 nan 0.000 0.444 376 A N 1.118 123.926 122.820 -0.020 0.000 1.865 376 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 376 A C 2.032 179.598 177.584 -0.029 0.000 1.191 376 A CA 1.501 53.529 52.037 -0.014 0.000 0.623 376 A CB -0.884 18.127 19.000 0.018 0.000 0.826 376 A HN 0.221 nan 8.150 nan 0.000 0.444 377 F N -0.349 119.616 119.950 0.026 0.000 2.102 377 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 377 F C 2.680 178.482 175.800 0.002 0.000 1.105 377 F CA 1.593 59.606 58.000 0.023 0.000 1.239 377 F CB -0.129 38.875 39.000 0.007 0.000 0.991 377 F HN 0.057 nan 8.300 nan 0.000 0.474 378 R N -0.149 120.451 120.500 0.167 0.000 2.096 378 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 378 R C 2.070 178.398 176.300 0.047 0.000 1.127 378 R CA 1.633 57.777 56.100 0.074 0.000 0.968 378 R CB -1.576 28.726 30.300 0.004 0.000 0.861 378 R HN 0.244 nan 8.270 nan 0.000 0.440 379 T N 0.893 115.465 114.554 0.030 0.000 2.857 379 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 379 T C 1.875 176.582 174.700 0.012 0.000 1.048 379 T CA 1.190 63.297 62.100 0.012 0.000 1.139 379 T CB -0.110 68.757 68.868 -0.001 0.000 0.874 379 T HN 0.325 nan 8.240 nan 0.000 0.455 380 A N 1.848 124.675 122.820 0.011 0.000 1.933 380 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 380 A C 2.231 179.835 177.584 0.033 0.000 1.175 380 A CA 1.646 53.683 52.037 -0.001 0.000 0.628 380 A CB -0.658 18.319 19.000 -0.038 0.000 0.814 380 A HN 0.643 nan 8.150 nan 0.000 0.444 381 I N -1.825 118.788 120.570 0.072 0.000 2.286 381 I HA -0.098 4.072 4.170 -0.001 0.000 0.245 381 I C 1.398 177.551 176.117 0.060 0.000 1.104 381 I CA 1.856 63.206 61.300 0.083 0.000 1.397 381 I CB -0.702 37.363 38.000 0.108 0.000 1.072 381 I HN 0.040 nan 8.210 nan 0.000 0.417 382 D N 1.721 122.149 120.400 0.047 0.000 2.144 382 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 382 D C 2.334 178.649 176.300 0.025 0.000 0.984 382 D CA 1.831 55.853 54.000 0.037 0.000 0.834 382 D CB -0.105 40.713 40.800 0.028 0.000 0.955 382 D HN 0.532 nan 8.370 nan 0.000 0.465 383 A N 0.585 123.413 122.820 0.013 0.000 1.873 383 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 383 A C 2.382 179.966 177.584 0.000 0.000 1.186 383 A CA 1.874 53.909 52.037 -0.004 0.000 0.616 383 A CB -0.883 18.104 19.000 -0.022 0.000 0.823 383 A HN 0.172 nan 8.150 nan 0.000 0.442 384 T N 0.214 114.775 114.554 0.012 0.000 2.803 384 T HA -0.106 4.244 4.350 -0.001 0.000 0.269 384 T C 1.540 176.262 174.700 0.036 0.000 1.052 384 T CA 1.447 63.561 62.100 0.023 0.000 1.136 384 T CB -0.258 68.636 68.868 0.044 0.000 0.864 384 T HN 0.196 nan 8.240 nan 0.000 0.467 385 L N 0.798 122.046 121.223 0.042 0.000 2.395 385 L HA 0.114 4.454 4.340 -0.001 0.000 0.218 385 L C 2.179 179.069 176.870 0.034 0.000 1.130 385 L CA 1.400 56.268 54.840 0.047 0.000 0.826 385 L CB -0.473 41.619 42.059 0.055 0.000 0.941 385 L HN 0.272 nan 8.230 nan 0.000 0.451 386 Q N -1.027 118.787 119.800 0.022 0.000 2.280 386 Q HA 0.064 4.404 4.340 -0.001 0.000 0.201 386 Q C 0.323 176.327 176.000 0.007 0.000 0.890 386 Q CA 0.185 55.996 55.803 0.014 0.000 0.947 386 Q CB 0.227 28.969 28.738 0.006 0.000 1.081 386 Q HN 0.425 nan 8.270 nan 0.000 0.502 387 N N 0.414 119.120 118.700 0.010 0.000 2.929 387 N HA -0.231 4.509 4.740 -0.001 0.000 0.234 387 N C -0.631 174.870 175.510 -0.014 0.000 0.908 387 N CA 1.718 54.772 53.050 0.006 0.000 0.993 387 N CB -1.213 37.280 38.487 0.011 0.000 1.075 387 N HN 0.376 nan 8.380 nan 0.000 0.603 388 K N 0.896 121.279 120.400 -0.029 0.000 2.379 388 K HA 0.388 4.707 4.320 -0.001 0.000 0.284 388 K C -2.668 173.870 176.600 -0.104 0.000 1.044 388 K CA -1.442 54.807 56.287 -0.063 0.000 0.974 388 K CB 0.551 33.014 32.500 -0.061 0.000 0.962 388 K HN -0.089 nan 8.250 nan 0.000 0.474 389 P HA -0.095 nan 4.420 nan 0.000 0.266 389 P C 0.224 177.355 177.300 -0.281 0.000 1.193 389 P CA -0.225 62.732 63.100 -0.238 0.000 0.770 389 P CB 0.363 31.829 31.700 -0.389 0.000 0.836 390 L N 2.371 123.482 121.223 -0.188 0.000 2.201 390 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 390 L C 2.244 179.038 176.870 -0.127 0.000 1.105 390 L CA 1.775 56.532 54.840 -0.139 0.000 0.775 390 L CB -1.616 40.378 42.059 -0.108 0.000 0.913 390 L HN 0.588 nan 8.230 nan 0.000 0.440 391 H N 0.226 119.254 119.070 -0.070 0.000 2.389 391 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 391 H C 1.237 176.548 175.328 -0.029 0.000 1.081 391 H CA 1.396 57.403 56.048 -0.067 0.000 1.345 391 H CB -0.719 29.001 29.762 -0.069 0.000 1.393 391 H HN 0.564 nan 8.280 nan 0.000 0.520 392 E N 1.355 121.277 120.200 -0.464 0.000 2.304 392 E HA 0.261 4.611 4.350 -0.001 0.000 0.212 392 E C -0.789 175.748 176.600 -0.104 0.000 1.185 392 E CA -0.278 56.017 56.400 -0.174 0.000 1.326 392 E CB 0.145 29.681 29.700 -0.273 0.000 1.283 392 E HN 0.209 nan 8.360 nan 0.000 0.440 393 V N 1.889 121.768 119.914 -0.059 0.000 2.378 393 V HA 0.064 4.184 4.120 -0.001 0.000 0.288 393 V C -0.357 175.746 176.094 0.015 0.000 1.016 393 V CA -0.878 61.403 62.300 -0.031 0.000 0.840 393 V CB 1.365 33.163 31.823 -0.041 0.000 0.994 393 V HN 0.243 nan 8.190 nan 0.000 0.431 394 D N 4.032 124.439 120.400 0.011 0.000 2.600 394 D HA 0.099 4.739 4.640 -0.001 0.000 0.226 394 D C -0.332 175.975 176.300 0.012 0.000 1.119 394 D CA 0.292 54.301 54.000 0.016 0.000 1.051 394 D CB 0.010 40.812 40.800 0.003 0.000 1.106 394 D HN 0.562 nan 8.370 nan 0.000 0.491 395 D N 2.825 123.243 120.400 0.031 0.000 2.686 395 D HA 0.048 4.687 4.640 -0.001 0.000 0.249 395 D C 1.626 177.958 176.300 0.054 0.000 1.260 395 D CA -0.572 53.444 54.000 0.027 0.000 0.910 395 D CB 1.126 41.939 40.800 0.020 0.000 1.323 395 D HN 0.351 nan 8.370 nan 0.000 0.561 396 I N 1.732 122.317 120.570 0.026 0.000 2.179 396 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 396 I C 1.522 177.693 176.117 0.089 0.000 1.088 396 I CA 0.896 62.212 61.300 0.027 0.000 1.357 396 I CB -0.377 37.616 38.000 -0.011 0.000 1.051 396 I HN 0.226 nan 8.210 nan 0.000 0.409 397 N N 0.962 119.715 118.700 0.089 0.000 2.069 397 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 397 N C 1.938 177.574 175.510 0.210 0.000 1.031 397 N CA 1.506 54.659 53.050 0.171 0.000 0.852 397 N CB -0.186 38.320 38.487 0.031 0.000 1.018 397 N HN 0.316 nan 8.380 nan 0.000 0.423 398 L N 0.773 122.055 121.223 0.099 0.000 2.093 398 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 398 L C 2.172 179.059 176.870 0.028 0.000 1.085 398 L CA 1.718 56.586 54.840 0.047 0.000 0.755 398 L CB -0.842 41.222 42.059 0.009 0.000 0.904 398 L HN 0.311 nan 8.230 nan 0.000 0.435 399 H N -0.539 118.512 119.070 -0.033 0.000 2.326 399 H HA -0.107 4.448 4.556 -0.001 0.000 0.301 399 H C 2.204 177.464 175.328 -0.113 0.000 1.081 399 H CA 1.767 57.778 56.048 -0.062 0.000 1.334 399 H CB -0.058 29.675 29.762 -0.048 0.000 1.385 399 H HN 0.578 nan 8.280 nan 0.000 0.504 400 S N 0.200 115.958 115.700 0.097 0.000 2.447 400 S HA 0.008 4.478 4.470 -0.001 0.000 0.233 400 S C 2.320 176.714 174.600 -0.343 0.000 1.006 400 S CA 0.746 58.890 58.200 -0.094 0.000 0.957 400 S CB -0.314 62.802 63.200 -0.140 0.000 0.773 400 S HN 0.534 nan 8.310 nan 0.000 0.507 401 A N 2.371 125.034 122.820 -0.262 0.000 1.843 401 A HA 0.290 4.610 4.320 -0.001 0.000 0.213 401 A C 2.224 179.603 177.584 -0.342 0.000 1.202 401 A CA 1.077 52.924 52.037 -0.316 0.000 0.607 401 A CB -0.877 18.117 19.000 -0.010 0.000 0.847 401 A HN 0.503 nan 8.150 nan 0.000 0.445 402 L N -0.712 120.373 121.223 -0.230 0.000 2.353 402 L HA -0.177 4.163 4.340 -0.001 0.000 0.220 402 L C 2.623 179.311 176.870 -0.304 0.000 1.133 402 L CA 1.313 56.013 54.840 -0.233 0.000 0.798 402 L CB -0.302 41.623 42.059 -0.224 0.000 0.922 402 L HN 0.449 nan 8.230 nan 0.000 0.445 403 Q N 0.060 119.646 119.800 -0.358 0.000 2.354 403 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 403 Q C 1.923 177.715 176.000 -0.347 0.000 0.933 403 Q CA 1.075 56.690 55.803 -0.314 0.000 0.901 403 Q CB 0.289 28.887 28.738 -0.233 0.000 1.007 403 Q HN 0.512 nan 8.270 nan 0.000 0.495 404 I N -2.127 118.111 120.570 -0.553 0.000 3.339 404 I HA 0.009 4.179 4.170 -0.001 0.000 0.285 404 I C 0.915 176.660 176.117 -0.620 0.000 1.201 404 I CA 0.339 61.187 61.300 -0.753 0.000 1.434 404 I CB 0.106 37.327 38.000 -1.297 0.000 1.152 404 I HN 0.234 nan 8.210 nan 0.000 0.443 405 W N 1.183 122.287 121.300 -0.327 0.000 2.907 405 W HA 0.435 5.095 4.660 -0.001 0.000 0.271 405 W C 1.209 177.405 176.519 -0.539 0.000 1.253 405 W CA 0.221 57.248 57.345 -0.531 0.000 1.501 405 W CB 0.428 29.304 29.460 -0.974 0.000 1.047 405 W HN 0.111 nan 8.180 nan 0.000 0.610 406 G N 0.000 108.675 108.800 -0.209 0.000 5.446 406 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 406 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 406 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925