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 1ha7_1_L DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.023 176.300 -0.462 0.000 1.140 1 M CA 0.000 55.088 55.300 -0.354 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 F N 0.368 120.332 119.950 0.024 0.000 2.577 2 F HA 0.678 5.205 4.527 -0.001 0.000 0.318 2 F C -0.497 175.331 175.800 0.048 0.000 1.065 2 F CA -0.388 57.635 58.000 0.038 0.000 0.929 2 F CB 1.875 40.894 39.000 0.031 0.000 1.237 2 F HN 0.838 nan 8.300 nan 0.000 0.468 3 D N 0.726 121.300 120.400 0.289 0.000 2.494 3 D HA 0.524 5.164 4.640 -0.001 0.000 0.259 3 D C 0.800 177.171 176.300 0.119 0.000 1.109 3 D CA -0.555 53.561 54.000 0.193 0.000 1.040 3 D CB 0.841 41.776 40.800 0.225 0.000 1.175 3 D HN 0.510 nan 8.370 nan 0.000 0.584 4 A N -0.613 122.190 122.820 -0.028 0.000 1.958 4 A HA -0.160 4.160 4.320 -0.001 0.000 0.221 4 A C 1.835 179.280 177.584 -0.232 0.000 1.178 4 A CA 1.388 53.303 52.037 -0.203 0.000 0.642 4 A CB -1.138 17.611 19.000 -0.417 0.000 0.816 4 A HN 0.539 nan 8.150 nan 0.000 0.453 5 F N 0.495 120.457 119.950 0.020 0.000 2.074 5 F HA -0.093 4.433 4.527 -0.000 0.000 0.293 5 F C 2.977 178.776 175.800 -0.001 0.000 1.116 5 F CA 1.786 59.790 58.000 0.006 0.000 1.212 5 F CB -1.201 37.806 39.000 0.012 0.000 0.998 5 F HN 0.309 nan 8.300 nan 0.000 0.471 6 T N -1.618 113.084 114.554 0.245 0.000 2.962 6 T HA -0.176 4.173 4.350 -0.001 0.000 0.270 6 T C 1.808 176.460 174.700 -0.081 0.000 1.088 6 T CA 1.290 63.484 62.100 0.157 0.000 1.127 6 T CB -0.300 68.750 68.868 0.302 0.000 0.883 6 T HN 0.034 nan 8.240 nan 0.000 0.493 7 K N 1.470 121.797 120.400 -0.121 0.000 2.025 7 K HA 0.046 4.366 4.320 -0.001 0.000 0.207 7 K C 2.062 178.474 176.600 -0.313 0.000 1.049 7 K CA 1.385 57.434 56.287 -0.396 0.000 0.933 7 K CB -0.909 31.502 32.500 -0.148 0.000 0.714 7 K HN 0.324 nan 8.250 nan 0.000 0.438 8 V N 0.058 119.884 119.914 -0.146 0.000 2.453 8 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 8 V C 2.302 178.343 176.094 -0.088 0.000 1.048 8 V CA 1.442 63.682 62.300 -0.100 0.000 1.049 8 V CB -0.274 31.523 31.823 -0.045 0.000 0.672 8 V HN 0.116 nan 8.190 nan 0.000 0.457 9 V N 1.259 121.137 119.914 -0.060 0.000 2.295 9 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 9 V C 2.789 178.841 176.094 -0.071 0.000 1.049 9 V CA 2.430 64.710 62.300 -0.033 0.000 1.024 9 V CB -0.737 31.098 31.823 0.020 0.000 0.648 9 V HN 0.779 nan 8.190 nan 0.000 0.447 10 S N -0.266 115.340 115.700 -0.155 0.000 2.382 10 S HA -0.302 4.168 4.470 -0.001 0.000 0.228 10 S C 1.872 176.391 174.600 -0.135 0.000 1.027 10 S CA 1.652 59.762 58.200 -0.150 0.000 0.991 10 S CB -0.513 62.500 63.200 -0.311 0.000 0.823 10 S HN 0.703 nan 8.310 nan 0.000 0.469 11 Q N 1.148 120.842 119.800 -0.176 0.000 2.119 11 Q HA 0.116 4.455 4.340 -0.001 0.000 0.201 11 Q C 2.581 178.542 176.000 -0.064 0.000 0.972 11 Q CA 1.298 57.033 55.803 -0.113 0.000 0.847 11 Q CB -0.501 28.167 28.738 -0.118 0.000 0.903 11 Q HN 0.780 nan 8.270 nan 0.000 0.433 12 A N 1.094 123.880 122.820 -0.057 0.000 1.930 12 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 12 A C 1.679 179.251 177.584 -0.020 0.000 1.175 12 A CA 1.719 53.738 52.037 -0.031 0.000 0.627 12 A CB -0.503 18.483 19.000 -0.023 0.000 0.815 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 D N -0.870 119.518 120.400 -0.019 0.000 2.144 13 D HA -0.111 4.529 4.640 -0.001 0.000 0.199 13 D C 1.866 178.164 176.300 -0.004 0.000 0.984 13 D CA 1.853 55.850 54.000 -0.006 0.000 0.834 13 D CB -0.139 40.664 40.800 0.004 0.000 0.955 13 D HN 0.343 nan 8.370 nan 0.000 0.465 14 T N -0.331 114.218 114.554 -0.010 0.000 2.803 14 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 14 T C 1.716 176.413 174.700 -0.005 0.000 1.052 14 T CA 1.021 63.118 62.100 -0.005 0.000 1.136 14 T CB -0.116 68.747 68.868 -0.009 0.000 0.864 14 T HN 0.252 nan 8.240 nan 0.000 0.467 15 R N 0.345 120.839 120.500 -0.009 0.000 2.300 15 R HA 0.286 4.626 4.340 -0.001 0.000 0.199 15 R C 1.607 177.904 176.300 -0.005 0.000 0.920 15 R CA 0.381 56.477 56.100 -0.007 0.000 1.046 15 R CB 0.180 30.474 30.300 -0.011 0.000 0.984 15 R HN 0.377 nan 8.270 nan 0.000 0.493 16 G N 2.152 110.950 108.800 -0.004 0.000 2.273 16 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.280 16 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.280 16 G C -0.370 174.529 174.900 -0.002 0.000 1.047 16 G CA 0.453 45.552 45.100 -0.001 0.000 0.869 16 G HN 0.415 nan 8.290 nan 0.000 0.502 17 E N -1.081 119.117 120.200 -0.004 0.000 2.299 17 E HA 0.644 4.994 4.350 -0.001 0.000 0.265 17 E C 0.411 177.009 176.600 -0.003 0.000 0.911 17 E CA -1.050 55.348 56.400 -0.004 0.000 0.789 17 E CB 1.144 30.840 29.700 -0.005 0.000 1.246 17 E HN 0.286 nan 8.360 nan 0.000 0.427 18 M N 1.834 121.433 119.600 -0.002 0.000 2.274 18 M HA 0.288 4.768 4.480 -0.001 0.000 0.344 18 M C -0.218 176.082 176.300 0.000 0.000 1.161 18 M CA -0.549 54.751 55.300 0.000 0.000 1.126 18 M CB 0.647 33.247 32.600 0.001 0.000 1.522 18 M HN 0.260 nan 8.290 nan 0.000 0.461 19 L N 1.935 123.160 121.223 0.003 0.000 2.525 19 L HA 0.029 4.369 4.340 -0.001 0.000 0.278 19 L C 0.890 177.762 176.870 0.003 0.000 1.218 19 L CA -0.196 54.645 54.840 0.003 0.000 0.878 19 L CB 0.115 42.181 42.059 0.011 0.000 1.127 19 L HN 0.852 nan 8.230 nan 0.000 0.492 20 S N 1.176 116.876 115.700 0.000 0.000 2.608 20 S HA 0.076 4.546 4.470 -0.001 0.000 0.261 20 S C 1.094 175.696 174.600 0.003 0.000 1.314 20 S CA -0.367 57.833 58.200 0.000 0.000 0.992 20 S CB 1.212 64.411 63.200 -0.003 0.000 0.935 20 S HN 0.639 nan 8.310 nan 0.000 0.564 21 T N 1.604 116.159 114.554 0.003 0.000 2.746 21 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 21 T C 2.191 176.893 174.700 0.004 0.000 1.039 21 T CA 1.548 63.651 62.100 0.004 0.000 1.142 21 T CB -0.968 67.902 68.868 0.003 0.000 0.866 21 T HN 0.811 nan 8.240 nan 0.000 0.444 22 A N 1.228 124.049 122.820 0.001 0.000 1.908 22 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 22 A C 2.261 179.844 177.584 -0.002 0.000 1.181 22 A CA 2.046 54.083 52.037 -0.001 0.000 0.627 22 A CB -0.726 18.271 19.000 -0.004 0.000 0.818 22 A HN 0.448 nan 8.150 nan 0.000 0.445 23 Q N 0.196 119.995 119.800 -0.002 0.000 2.050 23 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 23 Q C 1.751 177.754 176.000 0.004 0.000 0.980 23 Q CA 1.900 57.701 55.803 -0.004 0.000 0.840 23 Q CB -0.494 28.241 28.738 -0.005 0.000 0.898 23 Q HN 0.668 nan 8.270 nan 0.000 0.424 24 I N 0.771 121.349 120.570 0.013 0.000 2.264 24 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 24 I C 1.393 177.525 176.117 0.025 0.000 1.111 24 I CA 1.375 62.692 61.300 0.028 0.000 1.382 24 I CB -0.356 37.660 38.000 0.026 0.000 1.060 24 I HN 0.261 nan 8.210 nan 0.000 0.418 25 D N 0.988 121.396 120.400 0.013 0.000 2.144 25 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 25 D C 2.244 178.547 176.300 0.004 0.000 0.978 25 D CA 1.405 55.411 54.000 0.010 0.000 0.833 25 D CB -0.081 40.722 40.800 0.005 0.000 0.961 25 D HN 0.346 nan 8.370 nan 0.000 0.470 26 A N 0.716 123.534 122.820 -0.004 0.000 1.898 26 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 26 A C 2.361 179.930 177.584 -0.026 0.000 1.181 26 A CA 0.805 52.832 52.037 -0.017 0.000 0.620 26 A CB -0.750 18.235 19.000 -0.025 0.000 0.819 26 A HN 0.200 nan 8.150 nan 0.000 0.442 27 L N -0.387 120.826 121.223 -0.016 0.000 2.131 27 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 27 L C 2.738 179.624 176.870 0.026 0.000 1.092 27 L CA 1.248 56.073 54.840 -0.025 0.000 0.759 27 L CB -0.327 41.757 42.059 0.042 0.000 0.903 27 L HN 0.312 nan 8.230 nan 0.000 0.435 28 S N -0.734 114.990 115.700 0.040 0.000 2.383 28 S HA -0.214 4.256 4.470 -0.001 0.000 0.227 28 S C 1.884 176.498 174.600 0.023 0.000 1.026 28 S CA 1.053 59.281 58.200 0.046 0.000 0.981 28 S CB -0.115 63.106 63.200 0.035 0.000 0.818 28 S HN 0.348 nan 8.310 nan 0.000 0.472 29 Q N 1.351 121.153 119.800 0.004 0.000 2.119 29 Q HA 0.076 4.415 4.340 -0.001 0.000 0.201 29 Q C 2.000 177.991 176.000 -0.014 0.000 0.972 29 Q CA 1.304 57.105 55.803 -0.005 0.000 0.847 29 Q CB -0.437 28.295 28.738 -0.011 0.000 0.903 29 Q HN 0.465 nan 8.270 nan 0.000 0.433 30 M N -0.747 118.833 119.600 -0.033 0.000 2.175 30 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 30 M C 1.523 177.801 176.300 -0.036 0.000 1.063 30 M CA 1.189 56.455 55.300 -0.058 0.000 1.119 30 M CB -0.050 32.477 32.600 -0.121 0.000 1.377 30 M HN 0.173 nan 8.290 nan 0.000 0.415 31 V N 1.054 120.970 119.914 0.003 0.000 2.427 31 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 31 V C 2.670 178.780 176.094 0.026 0.000 1.051 31 V CA 1.672 64.001 62.300 0.049 0.000 1.048 31 V CB -1.311 30.577 31.823 0.107 0.000 0.666 31 V HN 0.626 nan 8.190 nan 0.000 0.456 32 A N -0.589 122.240 122.820 0.016 0.000 2.121 32 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 32 A C 1.880 179.466 177.584 0.004 0.000 1.154 32 A CA 1.413 53.456 52.037 0.010 0.000 0.679 32 A CB -0.277 18.727 19.000 0.007 0.000 0.795 32 A HN 0.662 nan 8.150 nan 0.000 0.458 33 E N -0.307 119.891 120.200 -0.003 0.000 2.548 33 E HA 0.023 4.373 4.350 -0.001 0.000 0.206 33 E C 1.487 178.082 176.600 -0.009 0.000 1.005 33 E CA 0.441 56.838 56.400 -0.006 0.000 0.951 33 E CB 0.315 30.009 29.700 -0.010 0.000 1.035 33 E HN 0.717 nan 8.360 nan 0.000 0.470 34 S N 0.677 116.371 115.700 -0.010 0.000 2.399 34 S HA -0.221 4.249 4.470 -0.001 0.000 0.231 34 S C 1.590 176.181 174.600 -0.014 0.000 1.022 34 S CA 1.175 59.363 58.200 -0.021 0.000 0.983 34 S CB -0.406 62.785 63.200 -0.016 0.000 0.803 34 S HN 0.292 nan 8.310 nan 0.000 0.480 35 N N 1.940 120.639 118.700 -0.001 0.000 2.069 35 N HA -0.125 4.614 4.740 -0.001 0.000 0.191 35 N C 1.823 177.340 175.510 0.012 0.000 1.031 35 N CA 1.570 54.624 53.050 0.007 0.000 0.852 35 N CB -0.219 38.274 38.487 0.010 0.000 1.018 35 N HN 0.506 nan 8.380 nan 0.000 0.423 36 K N 0.936 121.342 120.400 0.010 0.000 2.032 36 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 36 K C 2.148 178.763 176.600 0.024 0.000 1.048 36 K CA 0.998 57.295 56.287 0.017 0.000 0.927 36 K CB -0.176 32.331 32.500 0.012 0.000 0.712 36 K HN 0.167 nan 8.250 nan 0.000 0.441 37 R N 1.324 121.832 120.500 0.015 0.000 2.083 37 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 37 R C 2.164 178.487 176.300 0.039 0.000 1.137 37 R CA 1.416 57.529 56.100 0.022 0.000 0.951 37 R CB -0.262 30.030 30.300 -0.014 0.000 0.851 37 R HN 0.158 nan 8.270 nan 0.000 0.434 38 L N 0.326 121.562 121.223 0.023 0.000 2.217 38 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 38 L C 1.916 178.831 176.870 0.075 0.000 1.107 38 L CA 0.789 55.663 54.840 0.056 0.000 0.783 38 L CB -0.384 41.697 42.059 0.036 0.000 0.919 38 L HN 0.230 nan 8.230 nan 0.000 0.442 39 D N 0.389 120.822 120.400 0.055 0.000 2.117 39 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 39 D C 2.240 178.579 176.300 0.065 0.000 0.982 39 D CA 1.419 55.452 54.000 0.054 0.000 0.828 39 D CB 0.178 41.002 40.800 0.040 0.000 0.967 39 D HN 0.279 nan 8.370 nan 0.000 0.464 40 A N 0.710 123.572 122.820 0.071 0.000 1.877 40 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 40 A C 2.568 180.214 177.584 0.104 0.000 1.186 40 A CA 1.346 53.435 52.037 0.085 0.000 0.620 40 A CB -0.819 18.236 19.000 0.092 0.000 0.822 40 A HN 0.138 nan 8.150 nan 0.000 0.443 41 V N 0.976 120.963 119.914 0.123 0.000 2.255 41 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 41 V C 2.452 178.612 176.094 0.110 0.000 1.051 41 V CA 2.287 64.674 62.300 0.144 0.000 1.018 41 V CB -1.094 30.865 31.823 0.226 0.000 0.641 41 V HN 0.795 nan 8.190 nan 0.000 0.445 42 N N -0.073 118.688 118.700 0.101 0.000 2.069 42 N HA -0.243 4.496 4.740 -0.001 0.000 0.191 42 N C 2.136 177.683 175.510 0.060 0.000 1.031 42 N CA 1.648 54.744 53.050 0.076 0.000 0.852 42 N CB -0.028 38.500 38.487 0.068 0.000 1.018 42 N HN 0.425 nan 8.380 nan 0.000 0.423 43 R N 0.308 120.844 120.500 0.061 0.000 2.073 43 R HA -0.050 4.290 4.340 -0.001 0.000 0.234 43 R C 2.409 178.742 176.300 0.055 0.000 1.134 43 R CA 1.278 57.409 56.100 0.052 0.000 0.952 43 R CB -0.240 30.090 30.300 0.051 0.000 0.850 43 R HN 0.361 nan 8.270 nan 0.000 0.433 44 I N -0.002 120.611 120.570 0.072 0.000 2.202 44 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 44 I C 2.116 178.265 176.117 0.055 0.000 1.091 44 I CA 1.361 62.709 61.300 0.079 0.000 1.368 44 I CB -0.508 37.561 38.000 0.116 0.000 1.058 44 I HN 0.183 nan 8.210 nan 0.000 0.410 45 T N 0.172 114.754 114.554 0.046 0.000 2.684 45 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 45 T C 2.037 176.749 174.700 0.021 0.000 1.036 45 T CA 1.832 63.947 62.100 0.024 0.000 1.148 45 T CB -0.252 68.630 68.868 0.024 0.000 0.863 45 T HN 0.252 nan 8.240 nan 0.000 0.436 46 S N 1.596 117.313 115.700 0.028 0.000 2.469 46 S HA -0.045 4.425 4.470 -0.001 0.000 0.238 46 S C 1.303 175.915 174.600 0.019 0.000 0.998 46 S CA 0.856 59.070 58.200 0.022 0.000 0.957 46 S CB -0.259 62.956 63.200 0.026 0.000 0.764 46 S HN 0.543 nan 8.310 nan 0.000 0.514 47 N N 0.112 118.825 118.700 0.022 0.000 2.235 47 N HA 0.424 5.164 4.740 -0.001 0.000 0.231 47 N C 1.105 176.626 175.510 0.018 0.000 1.177 47 N CA 0.353 53.414 53.050 0.018 0.000 0.874 47 N CB 0.356 38.855 38.487 0.019 0.000 1.097 47 N HN 0.235 nan 8.380 nan 0.000 0.518 48 A N 0.191 123.021 122.820 0.016 0.000 1.892 48 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 48 A C 2.239 179.828 177.584 0.009 0.000 1.188 48 A CA 1.900 53.944 52.037 0.013 0.000 0.631 48 A CB -0.724 18.275 19.000 -0.002 0.000 0.822 48 A HN 0.274 nan 8.150 nan 0.000 0.447 49 S N -0.676 115.027 115.700 0.006 0.000 2.368 49 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 49 S C 2.270 176.873 174.600 0.006 0.000 1.030 49 S CA 2.100 60.303 58.200 0.006 0.000 0.999 49 S CB -0.649 62.554 63.200 0.006 0.000 0.844 49 S HN 0.926 nan 8.310 nan 0.000 0.459 50 T N 0.511 115.067 114.554 0.005 0.000 2.904 50 T HA 0.121 4.470 4.350 -0.001 0.000 0.267 50 T C 1.738 176.435 174.700 -0.006 0.000 1.059 50 T CA 0.681 62.781 62.100 0.000 0.000 1.137 50 T CB -0.562 68.306 68.868 0.000 0.000 0.879 50 T HN 0.325 nan 8.240 nan 0.000 0.467 51 I N 0.970 121.540 120.570 -0.001 0.000 2.226 51 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 51 I C 2.676 178.786 176.117 -0.012 0.000 1.100 51 I CA 0.944 62.240 61.300 -0.006 0.000 1.374 51 I CB -0.357 37.652 38.000 0.015 0.000 1.057 51 I HN 0.160 nan 8.210 nan 0.000 0.413 52 V N 0.827 120.740 119.914 -0.001 0.000 2.244 52 V HA -0.261 3.859 4.120 -0.001 0.000 0.244 52 V C 2.647 178.727 176.094 -0.022 0.000 1.042 52 V CA 2.239 64.536 62.300 -0.005 0.000 1.006 52 V CB -0.844 30.985 31.823 0.009 0.000 0.641 52 V HN 0.577 nan 8.190 nan 0.000 0.446 53 S N 0.821 116.516 115.700 -0.009 0.000 2.368 53 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 53 S C 1.814 176.396 174.600 -0.030 0.000 1.030 53 S CA 1.724 59.922 58.200 -0.005 0.000 0.999 53 S CB -0.739 62.469 63.200 0.013 0.000 0.844 53 S HN 0.589 nan 8.310 nan 0.000 0.459 54 N N 2.699 121.380 118.700 -0.032 0.000 2.166 54 N HA 0.061 4.800 4.740 -0.001 0.000 0.186 54 N C 1.990 177.453 175.510 -0.079 0.000 1.019 54 N CA 1.499 54.523 53.050 -0.043 0.000 0.856 54 N CB -0.942 37.525 38.487 -0.034 0.000 0.993 54 N HN 0.631 nan 8.380 nan 0.000 0.426 55 A N 1.065 123.830 122.820 -0.092 0.000 1.873 55 A HA 0.080 4.400 4.320 -0.001 0.000 0.215 55 A C 2.397 179.848 177.584 -0.222 0.000 1.186 55 A CA 1.847 53.808 52.037 -0.128 0.000 0.616 55 A CB -0.914 18.024 19.000 -0.103 0.000 0.823 55 A HN 0.297 nan 8.150 nan 0.000 0.442 56 A N -0.092 122.571 122.820 -0.262 0.000 1.865 56 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 56 A C 2.267 179.422 177.584 -0.716 0.000 1.191 56 A CA 2.047 53.750 52.037 -0.557 0.000 0.623 56 A CB -0.583 18.232 19.000 -0.310 0.000 0.826 56 A HN 0.566 nan 8.150 nan 0.000 0.444 57 R N -0.512 119.838 120.500 -0.250 0.000 2.091 57 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 57 R C 2.476 178.724 176.300 -0.087 0.000 1.136 57 R CA 1.873 57.941 56.100 -0.054 0.000 0.959 57 R CB -0.361 29.949 30.300 0.016 0.000 0.856 57 R HN 0.517 nan 8.270 nan 0.000 0.437 58 S N 0.174 115.795 115.700 -0.132 0.000 2.368 58 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 58 S C 1.870 176.397 174.600 -0.121 0.000 1.029 58 S CA 1.173 59.315 58.200 -0.096 0.000 0.988 58 S CB -0.277 62.868 63.200 -0.091 0.000 0.838 58 S HN 0.392 nan 8.310 nan 0.000 0.462 59 L N 0.772 121.846 121.223 -0.248 0.000 2.046 59 L HA 0.097 4.437 4.340 -0.001 0.000 0.208 59 L C 1.809 178.619 176.870 -0.100 0.000 1.077 59 L CA 1.996 56.696 54.840 -0.235 0.000 0.747 59 L CB -1.062 40.766 42.059 -0.386 0.000 0.896 59 L HN 0.319 nan 8.230 nan 0.000 0.432 60 F N 0.231 120.179 119.950 -0.002 0.000 2.234 60 F HA 0.025 4.552 4.527 -0.001 0.000 0.299 60 F C 2.565 178.365 175.800 0.001 0.000 1.087 60 F CA 0.651 58.652 58.000 0.002 0.000 1.340 60 F CB -1.727 37.277 39.000 0.007 0.000 1.031 60 F HN 0.215 nan 8.300 nan 0.000 0.500 61 A N -0.055 122.853 122.820 0.148 0.000 1.930 61 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 61 A C 2.150 179.768 177.584 0.056 0.000 1.175 61 A CA 1.513 53.601 52.037 0.085 0.000 0.627 61 A CB -0.611 18.417 19.000 0.046 0.000 0.815 61 A HN 0.410 nan 8.150 nan 0.000 0.443 62 E N -0.552 119.671 120.200 0.038 0.000 2.170 62 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 62 E C 0.252 176.874 176.600 0.037 0.000 0.981 62 E CA 0.591 57.005 56.400 0.023 0.000 0.830 62 E CB 0.057 29.756 29.700 -0.000 0.000 0.775 62 E HN 0.666 nan 8.360 nan 0.000 0.470 63 Q N 0.710 120.550 119.800 0.067 0.000 2.965 63 Q HA 0.136 4.475 4.340 -0.001 0.000 0.288 63 Q C -2.103 173.957 176.000 0.100 0.000 0.974 63 Q CA -1.410 54.437 55.803 0.073 0.000 0.849 63 Q CB 1.337 30.118 28.738 0.072 0.000 1.280 63 Q HN 0.087 nan 8.270 nan 0.000 0.441 64 P HA -0.256 nan 4.420 nan 0.000 0.222 64 P C 1.134 178.449 177.300 0.026 0.000 1.147 64 P CA 1.223 64.355 63.100 0.054 0.000 0.790 64 P CB 0.336 32.056 31.700 0.033 0.000 0.780 65 Q N 0.129 119.943 119.800 0.023 0.000 2.291 65 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 65 Q C 2.159 178.163 176.000 0.008 0.000 0.976 65 Q CA 1.083 56.889 55.803 0.004 0.000 0.875 65 Q CB -1.321 27.420 28.738 0.006 0.000 0.927 65 Q HN 0.319 nan 8.270 nan 0.000 0.450 66 L N 0.901 122.146 121.223 0.037 0.000 2.093 66 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 66 L C 2.490 179.343 176.870 -0.028 0.000 1.085 66 L CA 1.206 56.069 54.840 0.039 0.000 0.755 66 L CB -0.347 41.797 42.059 0.142 0.000 0.904 66 L HN 0.292 nan 8.230 nan 0.000 0.435 67 I N -3.454 117.076 120.570 -0.067 0.000 3.941 67 I HA 0.287 4.457 4.170 -0.001 0.000 0.321 67 I C 1.246 177.356 176.117 -0.011 0.000 1.284 67 I CA -0.366 60.873 61.300 -0.102 0.000 1.226 67 I CB -0.244 37.624 38.000 -0.220 0.000 1.045 67 I HN -0.051 nan 8.210 nan 0.000 0.420 68 A N 2.556 125.346 122.820 -0.050 0.000 2.466 68 A HA 0.365 4.685 4.320 -0.001 0.000 0.238 68 A C -2.244 175.171 177.584 -0.282 0.000 1.074 68 A CA -0.878 51.088 52.037 -0.118 0.000 0.774 68 A CB -0.805 18.138 19.000 -0.095 0.000 1.015 68 A HN 0.118 nan 8.150 nan 0.000 0.498 69 P HA 0.160 nan 4.420 nan 0.000 0.261 69 P C 1.090 178.054 177.300 -0.560 0.000 1.173 69 P CA 2.178 64.605 63.100 -1.122 0.000 0.760 69 P CB 0.417 31.674 31.700 -0.739 0.000 0.783 70 G N 1.964 110.504 108.800 -0.433 0.000 2.268 70 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.240 70 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.240 70 G C 0.733 175.625 174.900 -0.013 0.000 1.010 70 G CA -0.105 44.933 45.100 -0.104 0.000 0.618 70 G HN 0.879 nan 8.290 nan 0.000 0.516 76 Y N 2.646 122.880 120.300 -0.110 0.000 2.304 76 Y HA 0.467 5.017 4.550 -0.000 0.000 0.327 76 Y C 0.758 176.616 175.900 -0.070 0.000 1.209 76 Y CA 1.230 59.270 58.100 -0.099 0.000 1.299 76 Y CB 0.653 39.070 38.460 -0.072 0.000 1.249 76 Y HN 1.359 nan 8.280 nan 0.000 0.519 77 T N 1.068 115.012 114.554 -1.018 0.000 0.541 77 T HA -0.167 4.182 4.350 -0.001 0.000 0.774 77 T C 0.456 174.949 174.700 -0.345 0.000 0.992 77 T CA 0.015 61.672 62.100 -0.738 0.000 4.077 77 T CB -1.643 66.924 68.868 -0.502 0.000 2.303 77 T HN 0.777 nan 8.240 nan 0.000 0.398 78 S N 1.409 116.960 115.700 -0.249 0.000 2.374 78 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 78 S C 2.020 176.558 174.600 -0.104 0.000 1.037 78 S CA 1.587 59.700 58.200 -0.144 0.000 1.024 78 S CB -0.433 62.704 63.200 -0.105 0.000 0.861 78 S HN 0.814 nan 8.310 nan 0.000 0.456 79 R N 1.089 121.529 120.500 -0.101 0.000 2.080 79 R HA -0.055 4.285 4.340 -0.001 0.000 0.236 79 R C 2.509 178.780 176.300 -0.048 0.000 1.137 79 R CA 1.338 57.402 56.100 -0.061 0.000 0.943 79 R CB -0.129 30.139 30.300 -0.053 0.000 0.846 79 R HN 0.294 nan 8.270 nan 0.000 0.431 80 R N -0.192 120.267 120.500 -0.068 0.000 2.075 80 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 80 R C 2.310 178.592 176.300 -0.030 0.000 1.126 80 R CA 1.567 57.644 56.100 -0.038 0.000 0.963 80 R CB -0.386 29.890 30.300 -0.041 0.000 0.858 80 R HN 0.252 nan 8.270 nan 0.000 0.435 81 M N 1.089 120.645 119.600 -0.072 0.000 2.065 81 M HA -0.119 4.361 4.480 -0.001 0.000 0.259 81 M C 2.164 178.472 176.300 0.013 0.000 1.069 81 M CA 1.958 57.223 55.300 -0.060 0.000 1.110 81 M CB -0.592 31.938 32.600 -0.117 0.000 1.328 81 M HN 0.101 nan 8.290 nan 0.000 0.405 82 A N -0.075 122.743 122.820 -0.002 0.000 1.892 82 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 82 A C 2.435 180.042 177.584 0.039 0.000 1.188 82 A CA 2.607 54.656 52.037 0.019 0.000 0.631 82 A CB -1.622 17.379 19.000 0.002 0.000 0.822 82 A HN 0.736 nan 8.150 nan 0.000 0.447 83 A N -1.197 121.644 122.820 0.035 0.000 1.933 83 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 83 A C 2.426 180.059 177.584 0.082 0.000 1.175 83 A CA 1.789 53.859 52.037 0.055 0.000 0.628 83 A CB -1.427 17.604 19.000 0.052 0.000 0.814 83 A HN 0.898 nan 8.150 nan 0.000 0.444 84 C N -0.397 118.956 119.300 0.088 0.000 2.432 84 C HA -0.020 4.440 4.460 -0.001 0.000 0.277 84 C C 2.616 177.683 174.990 0.128 0.000 1.249 84 C CA 1.165 60.257 59.018 0.122 0.000 1.725 84 C CB -1.560 26.281 27.740 0.168 0.000 2.028 84 C HN 0.578 nan 8.230 nan 0.000 0.477 85 L N 0.656 121.956 121.223 0.128 0.000 2.083 85 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 85 L C 3.017 179.930 176.870 0.072 0.000 1.083 85 L CA 1.826 56.728 54.840 0.104 0.000 0.752 85 L CB -0.930 41.189 42.059 0.099 0.000 0.899 85 L HN 0.405 nan 8.230 nan 0.000 0.433 86 R N 0.535 121.076 120.500 0.068 0.000 2.081 86 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 86 R C 1.765 178.106 176.300 0.068 0.000 1.131 86 R CA 2.093 58.227 56.100 0.056 0.000 0.960 86 R CB -0.195 30.137 30.300 0.052 0.000 0.856 86 R HN 0.295 nan 8.270 nan 0.000 0.436 87 D N 0.208 120.665 120.400 0.095 0.000 2.117 87 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 87 D C 1.990 178.354 176.300 0.106 0.000 0.987 87 D CA 1.208 55.282 54.000 0.123 0.000 0.829 87 D CB -0.082 40.830 40.800 0.187 0.000 0.961 87 D HN 0.197 nan 8.370 nan 0.000 0.460 88 M N 0.258 119.910 119.600 0.086 0.000 2.065 88 M HA -0.154 4.326 4.480 -0.001 0.000 0.259 88 M C 2.211 178.544 176.300 0.055 0.000 1.069 88 M CA 1.308 56.649 55.300 0.068 0.000 1.110 88 M CB -1.035 31.589 32.600 0.041 0.000 1.328 88 M HN 0.140 nan 8.290 nan 0.000 0.405 89 E N 0.546 120.768 120.200 0.037 0.000 2.085 89 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 89 E C 2.039 178.625 176.600 -0.023 0.000 0.994 89 E CA 1.107 57.509 56.400 0.005 0.000 0.801 89 E CB -0.025 29.674 29.700 -0.001 0.000 0.743 89 E HN 0.467 nan 8.360 nan 0.000 0.453 90 I N 0.774 121.351 120.570 0.012 0.000 2.179 90 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 90 I C 2.405 178.560 176.117 0.063 0.000 1.088 90 I CA 1.063 62.378 61.300 0.026 0.000 1.357 90 I CB -0.237 37.830 38.000 0.112 0.000 1.051 90 I HN 0.216 nan 8.210 nan 0.000 0.409 91 I N 0.119 120.743 120.570 0.090 0.000 2.163 91 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 91 I C 2.565 178.688 176.117 0.010 0.000 1.085 91 I CA 1.250 62.604 61.300 0.089 0.000 1.347 91 I CB -0.344 37.718 38.000 0.104 0.000 1.044 91 I HN 0.239 nan 8.210 nan 0.000 0.408 92 L N 1.156 122.386 121.223 0.011 0.000 2.012 92 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 92 L C 2.694 179.468 176.870 -0.160 0.000 1.073 92 L CA 1.856 56.689 54.840 -0.011 0.000 0.748 92 L CB -0.621 41.464 42.059 0.044 0.000 0.891 92 L HN 0.099 nan 8.230 nan 0.000 0.431 93 R N -1.912 118.434 120.500 -0.258 0.000 2.080 93 R HA -0.253 4.087 4.340 -0.001 0.000 0.236 93 R C 2.326 178.093 176.300 -0.888 0.000 1.137 93 R CA 2.248 58.011 56.100 -0.561 0.000 0.943 93 R CB -0.656 29.262 30.300 -0.637 0.000 0.846 93 R HN 0.406 nan 8.270 nan 0.000 0.431 94 Y N -0.111 119.857 120.300 -0.554 0.000 2.274 94 Y HA -0.161 4.388 4.550 -0.001 0.000 0.290 94 Y C 2.228 177.940 175.900 -0.315 0.000 1.145 94 Y CA 1.173 59.005 58.100 -0.448 0.000 1.203 94 Y CB -0.167 38.172 38.460 -0.201 0.000 0.984 94 Y HN -0.063 nan 8.280 nan 0.000 0.533 95 V N -0.447 119.347 119.914 -0.200 0.000 2.427 95 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 95 V C 2.369 178.338 176.094 -0.209 0.000 1.051 95 V CA 2.281 64.410 62.300 -0.286 0.000 1.048 95 V CB -1.172 30.317 31.823 -0.557 0.000 0.666 95 V HN 0.613 nan 8.190 nan 0.000 0.456 96 T N -2.982 111.464 114.554 -0.180 0.000 2.951 96 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 96 T C 1.840 176.595 174.700 0.092 0.000 1.073 96 T CA 1.015 63.092 62.100 -0.039 0.000 1.134 96 T CB -0.416 68.424 68.868 -0.045 0.000 0.884 96 T HN 0.373 nan 8.240 nan 0.000 0.479 97 Y N 2.156 122.407 120.300 -0.082 0.000 2.200 97 Y HA 0.299 4.849 4.550 -0.000 0.000 0.290 97 Y C 3.064 178.954 175.900 -0.016 0.000 1.137 97 Y CA -0.092 57.972 58.100 -0.060 0.000 1.163 97 Y CB -1.391 37.028 38.460 -0.069 0.000 0.988 97 Y HN 0.361 nan 8.280 nan 0.000 0.518 98 A N -0.485 122.335 122.820 0.000 0.000 1.933 98 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 98 A C 2.497 179.969 177.584 -0.187 0.000 1.175 98 A CA 1.796 53.650 52.037 -0.306 0.000 0.628 98 A CB -1.087 17.350 19.000 -0.939 0.000 0.814 98 A HN 0.230 nan 8.150 nan 0.000 0.444 99 V N -1.278 118.641 119.914 0.009 0.000 2.427 99 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 99 V C 2.247 178.464 176.094 0.204 0.000 1.051 99 V CA 1.977 64.419 62.300 0.235 0.000 1.048 99 V CB -0.911 31.052 31.823 0.235 0.000 0.666 99 V HN 0.648 nan 8.190 nan 0.000 0.456 100 F N 1.680 121.672 119.950 0.069 0.000 2.102 100 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 100 F C 2.212 178.047 175.800 0.058 0.000 1.105 100 F CA 1.620 59.661 58.000 0.068 0.000 1.239 100 F CB -0.392 38.652 39.000 0.072 0.000 0.991 100 F HN 0.068 nan 8.300 nan 0.000 0.474 101 A N -0.213 122.798 122.820 0.319 0.000 2.119 101 A HA 0.282 4.602 4.320 -0.001 0.000 0.216 101 A C 1.834 179.457 177.584 0.065 0.000 1.152 101 A CA 0.821 52.974 52.037 0.193 0.000 0.708 101 A CB -1.430 17.695 19.000 0.210 0.000 0.805 101 A HN 1.073 nan 8.150 nan 0.000 0.460 102 G N -0.828 108.016 108.800 0.073 0.000 2.221 102 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.265 102 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.265 102 G C -0.276 174.689 174.900 0.108 0.000 1.041 102 G CA 0.660 45.809 45.100 0.081 0.000 0.807 102 G HN 0.825 nan 8.290 nan 0.000 0.502 103 D N -2.151 118.310 120.400 0.101 0.000 2.836 103 D HA 0.636 5.275 4.640 -0.001 0.000 0.215 103 D C 0.695 176.983 176.300 -0.021 0.000 1.255 103 D CA 0.401 54.464 54.000 0.104 0.000 0.822 103 D CB 0.574 41.445 40.800 0.118 0.000 1.656 103 D HN 0.538 nan 8.370 nan 0.000 0.511 104 A N 1.927 124.768 122.820 0.035 0.000 2.235 104 A HA 0.052 4.372 4.320 -0.001 0.000 0.208 104 A C 1.923 179.491 177.584 -0.025 0.000 1.172 104 A CA 1.167 53.154 52.037 -0.082 0.000 0.786 104 A CB -0.590 18.494 19.000 0.140 0.000 0.804 104 A HN 0.569 nan 8.150 nan 0.000 0.479 105 S N -0.341 115.382 115.700 0.038 0.000 2.370 105 S HA -0.184 4.286 4.470 -0.001 0.000 0.226 105 S C 1.797 176.382 174.600 -0.025 0.000 1.033 105 S CA 1.461 59.680 58.200 0.032 0.000 1.011 105 S CB -1.062 62.191 63.200 0.088 0.000 0.852 105 S HN 0.512 nan 8.310 nan 0.000 0.457 106 V N 1.235 121.143 119.914 -0.010 0.000 2.343 106 V HA -0.072 4.047 4.120 -0.001 0.000 0.247 106 V C 2.345 178.436 176.094 -0.005 0.000 1.051 106 V CA 1.943 64.257 62.300 0.024 0.000 1.036 106 V CB -0.513 31.383 31.823 0.121 0.000 0.654 106 V HN 0.548 nan 8.190 nan 0.000 0.451 107 L N 0.238 121.445 121.223 -0.027 0.000 2.005 107 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 107 L C 2.514 179.300 176.870 -0.140 0.000 1.072 107 L CA 2.123 56.912 54.840 -0.085 0.000 0.744 107 L CB -1.056 40.939 42.059 -0.107 0.000 0.895 107 L HN 0.311 nan 8.230 nan 0.000 0.433 108 E N 0.156 120.305 120.200 -0.085 0.000 2.038 108 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 108 E C 1.956 178.492 176.600 -0.106 0.000 1.000 108 E CA 1.693 58.051 56.400 -0.071 0.000 0.803 108 E CB -0.454 29.232 29.700 -0.023 0.000 0.750 108 E HN 0.602 nan 8.360 nan 0.000 0.448 109 D N 0.162 120.497 120.400 -0.108 0.000 2.097 109 D HA -0.097 4.543 4.640 -0.001 0.000 0.197 109 D C 1.791 177.989 176.300 -0.171 0.000 0.984 109 D CA 0.912 54.840 54.000 -0.120 0.000 0.826 109 D CB -0.137 40.599 40.800 -0.107 0.000 0.973 109 D HN 0.150 nan 8.370 nan 0.000 0.460 110 R N -0.787 119.561 120.500 -0.252 0.000 2.334 110 R HA 0.201 4.541 4.340 -0.001 0.000 0.216 110 R C 1.405 177.342 176.300 -0.604 0.000 0.905 110 R CA -0.093 55.794 56.100 -0.354 0.000 1.064 110 R CB 0.524 30.652 30.300 -0.286 0.000 1.046 110 R HN 0.175 nan 8.270 nan 0.000 0.508 111 C N -0.877 118.089 119.300 -0.556 0.000 2.845 111 C HA 0.254 4.714 4.460 -0.001 0.000 0.393 111 C C 1.899 176.739 174.990 -0.250 0.000 1.712 111 C CA -0.175 58.540 59.018 -0.504 0.000 2.337 111 C CB -0.285 27.073 27.740 -0.636 0.000 2.312 111 C HN 0.347 nan 8.230 nan 0.000 0.623 112 L N 1.557 122.667 121.223 -0.187 0.000 2.240 112 L HA 0.088 4.428 4.340 -0.001 0.000 0.211 112 L C 1.025 177.833 176.870 -0.104 0.000 1.106 112 L CA 0.751 55.523 54.840 -0.112 0.000 0.793 112 L CB -0.873 41.148 42.059 -0.064 0.000 0.927 112 L HN 0.508 nan 8.230 nan 0.000 0.446 113 N N 0.743 119.376 118.700 -0.112 0.000 2.438 113 N HA 0.085 4.824 4.740 -0.001 0.000 0.267 113 N C 1.030 176.481 175.510 -0.097 0.000 1.222 113 N CA 0.665 53.662 53.050 -0.088 0.000 0.930 113 N CB 0.439 38.876 38.487 -0.083 0.000 1.083 113 N HN 0.321 nan 8.380 nan 0.000 0.476 114 G N 2.909 111.659 108.800 -0.083 0.000 2.179 114 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 114 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 114 G C 0.653 175.474 174.900 -0.133 0.000 0.977 114 G CA 0.276 45.323 45.100 -0.088 0.000 0.641 114 G HN 0.566 nan 8.290 nan 0.000 0.533 115 L N 1.008 122.129 121.223 -0.170 0.000 2.109 115 L HA 0.267 4.607 4.340 -0.001 0.000 0.207 115 L C 2.639 179.317 176.870 -0.320 0.000 1.086 115 L CA 2.786 57.440 54.840 -0.309 0.000 0.760 115 L CB -0.541 41.342 42.059 -0.294 0.000 0.910 115 L HN 0.433 nan 8.230 nan 0.000 0.437 116 R N -0.609 119.820 120.500 -0.118 0.000 2.081 116 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 116 R C 1.928 178.231 176.300 0.005 0.000 1.131 116 R CA 1.685 57.785 56.100 -0.000 0.000 0.960 116 R CB -0.033 30.283 30.300 0.027 0.000 0.856 116 R HN 0.343 nan 8.270 nan 0.000 0.436 117 E N -0.427 119.752 120.200 -0.035 0.000 2.150 117 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 117 E C 1.870 178.456 176.600 -0.022 0.000 0.985 117 E CA 1.688 58.079 56.400 -0.016 0.000 0.814 117 E CB -0.200 29.485 29.700 -0.026 0.000 0.752 117 E HN 0.298 nan 8.360 nan 0.000 0.466 118 T N 0.216 114.714 114.554 -0.093 0.000 2.708 118 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 118 T C 1.225 175.938 174.700 0.022 0.000 1.037 118 T CA 1.161 63.204 62.100 -0.095 0.000 1.146 118 T CB -0.368 68.363 68.868 -0.228 0.000 0.865 118 T HN 0.149 nan 8.240 nan 0.000 0.435 119 Y N 0.880 121.187 120.300 0.012 0.000 2.242 119 Y HA 0.067 4.616 4.550 -0.000 0.000 0.291 119 Y C 2.166 178.076 175.900 0.016 0.000 1.137 119 Y CA -0.388 57.723 58.100 0.017 0.000 1.181 119 Y CB -1.128 37.344 38.460 0.020 0.000 0.989 119 Y HN 0.099 nan 8.280 nan 0.000 0.527 120 L N 0.242 121.568 121.223 0.172 0.000 2.012 120 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 120 L C 2.383 179.298 176.870 0.077 0.000 1.073 120 L CA 2.162 57.062 54.840 0.100 0.000 0.748 120 L CB -1.021 41.077 42.059 0.065 0.000 0.891 120 L HN 0.126 nan 8.230 nan 0.000 0.431 121 A N -1.052 121.808 122.820 0.066 0.000 1.969 121 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 121 A C 2.186 179.804 177.584 0.058 0.000 1.169 121 A CA 1.773 53.839 52.037 0.049 0.000 0.635 121 A CB -0.724 18.296 19.000 0.033 0.000 0.810 121 A HN 0.516 nan 8.150 nan 0.000 0.445 122 L N -1.989 119.286 121.223 0.086 0.000 2.270 122 L HA 0.196 4.535 4.340 -0.001 0.000 0.210 122 L C 1.804 178.715 176.870 0.069 0.000 1.104 122 L CA 0.696 55.587 54.840 0.085 0.000 0.804 122 L CB -0.183 41.951 42.059 0.126 0.000 0.937 122 L HN 0.565 nan 8.230 nan 0.000 0.450 123 G N -0.200 108.642 108.800 0.071 0.000 2.159 123 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.227 123 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.227 123 G C 0.289 175.205 174.900 0.027 0.000 0.986 123 G CA 0.064 45.191 45.100 0.045 0.000 0.651 123 G HN 0.219 nan 8.290 nan 0.000 0.523 124 T N 3.829 118.401 114.554 0.030 0.000 2.814 124 T HA 0.474 4.824 4.350 -0.001 0.000 0.297 124 T C -1.807 172.816 174.700 -0.128 0.000 0.956 124 T CA -0.219 61.831 62.100 -0.083 0.000 1.123 124 T CB 1.690 70.438 68.868 -0.201 0.000 0.902 124 T HN 0.239 nan 8.240 nan 0.000 0.528 125 P HA 0.176 nan 4.420 nan 0.000 0.274 125 P C 1.051 178.265 177.300 -0.143 0.000 1.291 125 P CA -0.224 62.824 63.100 -0.087 0.000 0.815 125 P CB 0.757 32.428 31.700 -0.048 0.000 0.897 126 G N 3.745 112.497 108.800 -0.081 0.000 2.432 126 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 126 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 126 G C 1.611 176.505 174.900 -0.009 0.000 1.135 126 G CA 0.953 46.033 45.100 -0.032 0.000 0.767 126 G HN 0.555 nan 8.290 nan 0.000 0.550 127 S N 0.620 116.317 115.700 -0.004 0.000 2.382 127 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 127 S C 2.415 177.009 174.600 -0.010 0.000 1.027 127 S CA 1.800 60.002 58.200 0.004 0.000 0.991 127 S CB -0.451 62.752 63.200 0.005 0.000 0.823 127 S HN 0.217 nan 8.310 nan 0.000 0.469 128 S N 1.384 117.067 115.700 -0.029 0.000 2.383 128 S HA -0.001 4.469 4.470 -0.001 0.000 0.227 128 S C 1.952 176.527 174.600 -0.041 0.000 1.026 128 S CA 1.171 59.354 58.200 -0.029 0.000 0.981 128 S CB -0.587 62.599 63.200 -0.024 0.000 0.818 128 S HN 0.448 nan 8.310 nan 0.000 0.472 129 V N 2.196 122.068 119.914 -0.069 0.000 2.295 129 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 129 V C 2.688 178.789 176.094 0.012 0.000 1.049 129 V CA 1.684 63.955 62.300 -0.047 0.000 1.024 129 V CB -1.297 30.480 31.823 -0.076 0.000 0.648 129 V HN 0.537 nan 8.190 nan 0.000 0.447 130 A N -0.105 122.730 122.820 0.025 0.000 1.908 130 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 130 A C 2.414 180.009 177.584 0.019 0.000 1.181 130 A CA 2.246 54.308 52.037 0.042 0.000 0.627 130 A CB -0.780 18.245 19.000 0.041 0.000 0.818 130 A HN 0.341 nan 8.150 nan 0.000 0.445 131 V N -0.116 119.795 119.914 -0.004 0.000 2.287 131 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 131 V C 2.822 178.893 176.094 -0.039 0.000 1.053 131 V CA 2.084 64.371 62.300 -0.022 0.000 1.027 131 V CB -1.488 30.318 31.823 -0.029 0.000 0.646 131 V HN 0.630 nan 8.190 nan 0.000 0.447 132 G N -0.459 108.313 108.800 -0.047 0.000 2.418 132 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 132 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 132 G C 1.670 176.553 174.900 -0.028 0.000 1.158 132 G CA 1.197 46.256 45.100 -0.068 0.000 0.771 132 G HN 0.387 nan 8.290 nan 0.000 0.545 133 V N 1.512 121.440 119.914 0.024 0.000 2.358 133 V HA -0.056 4.063 4.120 -0.001 0.000 0.246 133 V C 3.137 179.247 176.094 0.027 0.000 1.047 133 V CA 1.937 64.289 62.300 0.087 0.000 1.035 133 V CB -0.973 30.940 31.823 0.150 0.000 0.658 133 V HN 0.440 nan 8.190 nan 0.000 0.452 134 G N -0.299 108.498 108.800 -0.005 0.000 2.442 134 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 134 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 134 G C 1.659 176.486 174.900 -0.122 0.000 1.141 134 G CA 0.788 45.854 45.100 -0.057 0.000 0.763 134 G HN 0.484 nan 8.290 nan 0.000 0.554 135 K N -0.463 119.875 120.400 -0.103 0.000 2.155 135 K HA 0.147 4.467 4.320 -0.001 0.000 0.203 135 K C 2.592 179.099 176.600 -0.155 0.000 1.052 135 K CA 0.770 56.987 56.287 -0.118 0.000 0.948 135 K CB -0.158 32.282 32.500 -0.100 0.000 0.728 135 K HN 0.295 nan 8.250 nan 0.000 0.448 136 M N 0.727 120.233 119.600 -0.157 0.000 2.200 136 M HA -0.137 4.343 4.480 -0.001 0.000 0.265 136 M C 2.319 178.324 176.300 -0.490 0.000 1.066 136 M CA 1.351 56.546 55.300 -0.176 0.000 1.127 136 M CB -0.196 32.403 32.600 -0.002 0.000 1.379 136 M HN 0.063 nan 8.290 nan 0.000 0.420 137 K N 1.049 120.943 120.400 -0.843 0.000 1.991 137 K HA -0.256 4.064 4.320 -0.001 0.000 0.212 137 K C 1.864 178.081 176.600 -0.638 0.000 1.049 137 K CA 2.044 57.464 56.287 -1.446 0.000 0.932 137 K CB -0.246 31.685 32.500 -0.948 0.000 0.717 137 K HN 0.280 nan 8.250 nan 0.000 0.441 138 E N -0.205 119.780 120.200 -0.358 0.000 2.070 138 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 138 E C 1.792 178.293 176.600 -0.165 0.000 1.004 138 E CA 1.438 57.717 56.400 -0.202 0.000 0.805 138 E CB -0.213 29.404 29.700 -0.139 0.000 0.744 138 E HN 0.484 nan 8.360 nan 0.000 0.451 139 A N 0.927 123.647 122.820 -0.166 0.000 1.898 139 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 139 A C 2.370 179.902 177.584 -0.087 0.000 1.181 139 A CA 1.787 53.760 52.037 -0.106 0.000 0.620 139 A CB -0.715 18.232 19.000 -0.088 0.000 0.819 139 A HN 0.429 nan 8.150 nan 0.000 0.442 140 A N -0.194 122.551 122.820 -0.125 0.000 1.898 140 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 140 A C 2.141 179.722 177.584 -0.005 0.000 1.181 140 A CA 1.418 53.439 52.037 -0.028 0.000 0.620 140 A CB -0.620 18.411 19.000 0.052 0.000 0.819 140 A HN 0.461 nan 8.150 nan 0.000 0.442 141 L N -0.777 120.410 121.223 -0.060 0.000 2.131 141 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 141 L C 3.037 179.899 176.870 -0.013 0.000 1.092 141 L CA 0.987 55.816 54.840 -0.017 0.000 0.759 141 L CB -0.509 41.522 42.059 -0.047 0.000 0.903 141 L HN 0.462 nan 8.230 nan 0.000 0.435 142 A N 0.137 122.939 122.820 -0.031 0.000 1.930 142 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 142 A C 2.187 179.768 177.584 -0.005 0.000 1.175 142 A CA 1.236 53.260 52.037 -0.021 0.000 0.627 142 A CB -0.505 18.477 19.000 -0.030 0.000 0.815 142 A HN 0.350 nan 8.150 nan 0.000 0.443 143 I N -0.592 119.979 120.570 0.000 0.000 2.394 143 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 143 I C 2.228 178.359 176.117 0.024 0.000 1.136 143 I CA 0.721 62.029 61.300 0.013 0.000 1.425 143 I CB -0.097 37.915 38.000 0.020 0.000 1.079 143 I HN 0.145 nan 8.210 nan 0.000 0.425 144 V N 1.019 120.952 119.914 0.032 0.000 2.323 144 V HA -0.208 3.912 4.120 -0.001 0.000 0.244 144 V C 1.848 177.959 176.094 0.027 0.000 1.041 144 V CA 1.665 63.990 62.300 0.041 0.000 1.025 144 V CB -0.642 31.216 31.823 0.058 0.000 0.656 144 V HN 0.461 nan 8.190 nan 0.000 0.451 145 N N 0.196 118.907 118.700 0.018 0.000 2.515 145 N HA -0.052 4.688 4.740 -0.001 0.000 0.185 145 N C 0.551 176.066 175.510 0.008 0.000 1.109 145 N CA 0.283 53.340 53.050 0.011 0.000 0.903 145 N CB -0.374 38.116 38.487 0.004 0.000 0.969 145 N HN 0.539 nan 8.380 nan 0.000 0.450 146 D N 2.222 122.628 120.400 0.009 0.000 2.451 146 D HA -0.006 4.634 4.640 -0.001 0.000 0.254 146 D C -1.148 175.157 176.300 0.009 0.000 1.204 146 D CA -1.256 52.749 54.000 0.007 0.000 0.896 146 D CB 1.075 41.880 40.800 0.008 0.000 1.136 146 D HN 0.127 nan 8.370 nan 0.000 0.499 147 P HA 0.012 nan 4.420 nan 0.000 0.233 147 P C -0.012 177.293 177.300 0.007 0.000 1.167 147 P CA 0.005 63.109 63.100 0.007 0.000 0.770 147 P CB 0.122 31.825 31.700 0.004 0.000 0.837 148 A N 0.616 123.440 122.820 0.007 0.000 2.477 148 A HA 0.450 4.770 4.320 -0.001 0.000 0.246 148 A C 1.366 178.956 177.584 0.009 0.000 1.078 148 A CA 0.478 52.519 52.037 0.007 0.000 0.770 148 A CB -1.082 17.922 19.000 0.006 0.000 1.011 148 A HN 0.303 nan 8.150 nan 0.000 0.494 149 G N 0.589 109.394 108.800 0.009 0.000 2.323 149 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.292 149 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.292 149 G C -0.158 174.749 174.900 0.012 0.000 1.040 149 G CA 0.872 45.978 45.100 0.010 0.000 0.942 149 G HN 1.457 nan 8.290 nan 0.000 0.506 150 I N -1.205 119.371 120.570 0.011 0.000 2.908 150 I HA 0.388 4.558 4.170 -0.001 0.000 0.300 150 I C 0.159 176.282 176.117 0.011 0.000 1.385 150 I CA -0.846 60.462 61.300 0.013 0.000 1.004 150 I CB 1.685 39.694 38.000 0.015 0.000 1.309 150 I HN 0.008 nan 8.210 nan 0.000 0.449 151 T N 7.037 121.597 114.554 0.011 0.000 2.817 151 T HA 0.193 4.543 4.350 -0.001 0.000 0.295 151 T C -2.292 172.413 174.700 0.009 0.000 0.958 151 T CA -0.410 61.695 62.100 0.009 0.000 1.157 151 T CB -0.226 68.648 68.868 0.009 0.000 0.898 151 T HN 0.324 nan 8.240 nan 0.000 0.536 152 P HA 0.383 nan 4.420 nan 0.000 0.265 152 P C 0.060 177.364 177.300 0.006 0.000 1.193 152 P CA -0.062 63.041 63.100 0.006 0.000 0.765 152 P CB 0.751 32.454 31.700 0.005 0.000 0.823 153 G N 1.293 110.096 108.800 0.006 0.000 2.434 153 G HA2 0.310 4.270 3.960 -0.001 0.000 0.297 153 G HA3 0.310 4.270 3.960 -0.001 0.000 0.297 153 G C -2.047 172.855 174.900 0.004 0.000 1.360 153 G CA -0.617 44.486 45.100 0.005 0.000 0.804 153 G HN 0.513 nan 8.290 nan 0.000 0.490 154 D N -0.869 119.533 120.400 0.003 0.000 2.359 154 D HA 0.489 5.129 4.640 -0.001 0.000 0.230 154 D C 0.587 176.889 176.300 0.002 0.000 1.118 154 D CA -0.371 53.630 54.000 0.002 0.000 0.844 154 D CB 0.682 41.482 40.800 -0.001 0.000 1.059 154 D HN 0.347 nan 8.370 nan 0.000 0.493 155 C N 2.910 122.212 119.300 0.004 0.000 2.881 155 C HA 0.112 4.572 4.460 -0.001 0.000 0.290 155 C C 2.218 177.210 174.990 0.004 0.000 1.362 155 C CA 0.108 59.130 59.018 0.006 0.000 1.757 155 C CB -1.580 26.168 27.740 0.013 0.000 2.265 155 C HN 0.752 nan 8.230 nan 0.000 0.600 156 S N 1.986 117.686 115.700 -0.001 0.000 2.370 156 S HA -0.163 4.307 4.470 -0.001 0.000 0.226 156 S C 2.044 176.639 174.600 -0.010 0.000 1.033 156 S CA 1.484 59.682 58.200 -0.004 0.000 1.011 156 S CB -0.404 62.793 63.200 -0.006 0.000 0.852 156 S HN 0.644 nan 8.310 nan 0.000 0.457 157 A N 2.030 124.843 122.820 -0.012 0.000 1.877 157 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 157 A C 2.256 179.825 177.584 -0.024 0.000 1.186 157 A CA 1.623 53.648 52.037 -0.020 0.000 0.620 157 A CB -0.979 18.009 19.000 -0.019 0.000 0.822 157 A HN 0.491 nan 8.150 nan 0.000 0.443 158 L N -0.129 121.087 121.223 -0.011 0.000 2.017 158 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 158 L C 2.718 179.588 176.870 -0.000 0.000 1.073 158 L CA 2.278 57.116 54.840 -0.003 0.000 0.745 158 L CB -0.969 41.099 42.059 0.015 0.000 0.894 158 L HN 0.366 nan 8.230 nan 0.000 0.432 159 A N -1.629 121.196 122.820 0.008 0.000 1.908 159 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 159 A C 2.550 180.134 177.584 -0.001 0.000 1.181 159 A CA 2.116 54.165 52.037 0.019 0.000 0.627 159 A CB -1.199 17.810 19.000 0.015 0.000 0.818 159 A HN 0.558 nan 8.150 nan 0.000 0.445 160 S N -0.817 114.868 115.700 -0.025 0.000 2.368 160 S HA -0.222 4.248 4.470 -0.001 0.000 0.225 160 S C 2.046 176.584 174.600 -0.103 0.000 1.030 160 S CA 1.703 59.876 58.200 -0.046 0.000 0.999 160 S CB -0.352 62.821 63.200 -0.044 0.000 0.844 160 S HN 0.676 nan 8.310 nan 0.000 0.459 161 E N 0.280 120.396 120.200 -0.140 0.000 2.051 161 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 161 E C 2.064 178.376 176.600 -0.480 0.000 0.991 161 E CA 1.521 57.735 56.400 -0.310 0.000 0.799 161 E CB -0.273 29.296 29.700 -0.218 0.000 0.748 161 E HN 0.648 nan 8.360 nan 0.000 0.449 162 I N 1.067 121.534 120.570 -0.171 0.000 2.163 162 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 162 I C 2.648 178.830 176.117 0.109 0.000 1.085 162 I CA 1.146 62.459 61.300 0.021 0.000 1.347 162 I CB -0.443 37.661 38.000 0.173 0.000 1.044 162 I HN 0.174 nan 8.210 nan 0.000 0.408 163 A N 0.801 123.681 122.820 0.099 0.000 1.978 163 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 163 A C 2.482 180.124 177.584 0.097 0.000 1.170 163 A CA 2.256 54.388 52.037 0.157 0.000 0.636 163 A CB -0.829 18.205 19.000 0.056 0.000 0.810 163 A HN 0.565 nan 8.150 nan 0.000 0.448 164 S N -1.514 114.138 115.700 -0.081 0.000 2.423 164 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 164 S C 1.813 176.399 174.600 -0.023 0.000 1.014 164 S CA 1.290 59.430 58.200 -0.100 0.000 0.965 164 S CB -0.678 62.397 63.200 -0.208 0.000 0.785 164 S HN 0.528 nan 8.310 nan 0.000 0.495 165 Y N 0.781 121.099 120.300 0.030 0.000 2.220 165 Y HA 0.226 4.776 4.550 -0.000 0.000 0.291 165 Y C 2.046 177.904 175.900 -0.069 0.000 1.129 165 Y CA -0.308 57.758 58.100 -0.056 0.000 1.161 165 Y CB -1.218 37.151 38.460 -0.152 0.000 0.997 165 Y HN 0.238 nan 8.280 nan 0.000 0.522 166 F N 0.747 120.801 119.950 0.172 0.000 2.126 166 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 166 F C 2.036 177.881 175.800 0.075 0.000 1.096 166 F CA 1.624 59.686 58.000 0.103 0.000 1.255 166 F CB -0.512 38.528 39.000 0.066 0.000 0.997 166 F HN 0.049 nan 8.300 nan 0.000 0.479 167 D N -0.414 120.130 120.400 0.240 0.000 2.178 167 D HA -0.107 4.532 4.640 -0.001 0.000 0.202 167 D C 2.342 178.711 176.300 0.115 0.000 0.974 167 D CA 0.826 54.912 54.000 0.143 0.000 0.841 167 D CB -0.306 40.551 40.800 0.094 0.000 0.953 167 D HN 0.256 nan 8.370 nan 0.000 0.478 168 R N 0.702 121.274 120.500 0.120 0.000 2.073 168 R HA -0.050 4.290 4.340 -0.001 0.000 0.234 168 R C 2.341 178.691 176.300 0.082 0.000 1.134 168 R CA 1.349 57.507 56.100 0.096 0.000 0.952 168 R CB -0.274 30.095 30.300 0.116 0.000 0.850 168 R HN 0.090 nan 8.270 nan 0.000 0.433 169 A N 0.498 123.374 122.820 0.092 0.000 1.908 169 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 169 A C 2.408 180.053 177.584 0.101 0.000 1.181 169 A CA 1.595 53.684 52.037 0.085 0.000 0.627 169 A CB -0.914 18.142 19.000 0.094 0.000 0.818 169 A HN 0.481 nan 8.150 nan 0.000 0.445 170 C N -1.126 118.243 119.300 0.116 0.000 2.432 170 C HA 0.042 4.502 4.460 -0.001 0.000 0.277 170 C C 3.325 178.362 174.990 0.079 0.000 1.249 170 C CA 0.859 59.936 59.018 0.099 0.000 1.725 170 C CB -1.338 26.459 27.740 0.093 0.000 2.028 170 C HN 0.707 nan 8.230 nan 0.000 0.477 171 A N 0.228 123.091 122.820 0.071 0.000 2.019 171 A HA 0.119 4.439 4.320 -0.001 0.000 0.219 171 A C 2.271 179.887 177.584 0.054 0.000 1.164 171 A CA 1.818 53.889 52.037 0.056 0.000 0.644 171 A CB -0.655 18.375 19.000 0.050 0.000 0.805 171 A HN 0.593 nan 8.150 nan 0.000 0.449 172 A N -0.376 122.477 122.820 0.056 0.000 2.119 172 A HA 0.151 4.471 4.320 -0.001 0.000 0.217 172 A C 1.896 179.518 177.584 0.063 0.000 1.153 172 A CA 1.740 53.803 52.037 0.044 0.000 0.692 172 A CB -0.540 18.476 19.000 0.027 0.000 0.799 172 A HN 1.143 nan 8.150 nan 0.000 0.458 173 V N -4.443 115.529 119.914 0.096 0.000 3.604 173 V HA 0.248 4.368 4.120 -0.001 0.000 0.277 173 V C 0.844 177.007 176.094 0.115 0.000 1.399 173 V CA 0.265 62.655 62.300 0.151 0.000 1.034 173 V CB -0.352 31.616 31.823 0.241 0.000 0.824 173 V HN 0.183 nan 8.190 nan 0.000 0.439 174 S N 0.000 115.747 115.700 0.079 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.234 58.200 0.057 0.000 1.107 174 S CB 0.000 63.228 63.200 0.046 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517