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 2odi_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIWSKEEVVN KLHEIKNKGY LSVPTDXFRT DDGVVGQILE RQFGVQENNI DATA SEQUENCE TLGDLGEFEL KGXRNRKAKS NLTLFHKKPV AGQTVIQIFN RFGYVKPSSR DATA SEQUENCE NPEVXKKKLF TTIKGGRLNN LGLTLNAKHA SEINLYYQDE YLSTWDLNLS DATA SEQUENCE KIEKLVLVFA ETIGRANSPE EQFHFTKAYX LTEINDITSL INDGVLVXDL DATA SEQUENCE CIDQDLSKSK GPHDRGPHLR IPISKLDKLY RNIERLL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.648 176.600 0.079 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 3 I N 3.810 124.378 120.570 -0.004 0.000 2.297 3 I HA 0.252 4.422 4.170 0.000 0.000 0.291 3 I C -0.447 175.696 176.117 0.045 0.000 1.033 3 I CA -0.374 60.959 61.300 0.055 0.000 1.253 3 I CB -0.039 37.956 38.000 -0.008 0.000 1.396 3 I HN 0.496 nan 8.210 nan 0.000 0.476 4 W N 5.332 126.658 121.300 0.043 0.000 2.316 4 W HA 0.344 5.004 4.660 0.000 0.000 0.311 4 W C 1.066 177.686 176.519 0.169 0.000 1.217 4 W CA -0.151 57.273 57.345 0.132 0.000 1.199 4 W CB 0.912 30.508 29.460 0.228 0.000 1.202 4 W HN 0.561 nan 8.180 nan 0.000 0.528 5 S N 2.428 118.327 115.700 0.332 0.000 2.603 5 S HA 0.155 4.625 4.470 0.000 0.000 0.268 5 S C 1.296 176.170 174.600 0.457 0.000 1.317 5 S CA -0.543 57.847 58.200 0.317 0.000 1.012 5 S CB 1.442 64.745 63.200 0.171 0.000 0.926 5 S HN 0.667 nan 8.310 nan 0.000 0.539 6 K N 0.778 121.429 120.400 0.417 0.000 2.063 6 K HA -0.199 4.122 4.320 0.000 0.000 0.208 6 K C 1.641 178.335 176.600 0.157 0.000 1.048 6 K CA 2.037 58.460 56.287 0.226 0.000 0.928 6 K CB -0.364 32.227 32.500 0.153 0.000 0.713 6 K HN 0.739 nan 8.250 nan 0.000 0.442 7 E N 0.916 121.212 120.200 0.160 0.000 2.085 7 E HA -0.184 4.166 4.350 0.000 0.000 0.194 7 E C 1.832 178.536 176.600 0.173 0.000 0.994 7 E CA 1.668 58.147 56.400 0.131 0.000 0.801 7 E CB -0.117 29.643 29.700 0.101 0.000 0.743 7 E HN 0.446 nan 8.360 nan 0.000 0.453 8 E N 0.221 120.561 120.200 0.233 0.000 2.077 8 E HA -0.138 4.212 4.350 0.000 0.000 0.193 8 E C 2.100 178.998 176.600 0.497 0.000 0.989 8 E CA 1.173 57.765 56.400 0.320 0.000 0.800 8 E CB -0.047 29.821 29.700 0.280 0.000 0.746 8 E HN 0.062 nan 8.360 nan 0.000 0.452 9 V N 0.902 121.105 119.914 0.483 0.000 2.295 9 V HA -0.241 3.879 4.120 0.000 0.000 0.246 9 V C 2.342 178.541 176.094 0.175 0.000 1.049 9 V CA 1.374 63.875 62.300 0.336 0.000 1.024 9 V CB -0.390 31.493 31.823 0.099 0.000 0.648 9 V HN 0.137 nan 8.190 nan 0.000 0.447 10 V N 0.649 120.633 119.914 0.116 0.000 2.295 10 V HA -0.256 3.864 4.120 0.000 0.000 0.246 10 V C 2.358 178.550 176.094 0.162 0.000 1.049 10 V CA 2.219 64.568 62.300 0.080 0.000 1.024 10 V CB -0.909 30.968 31.823 0.089 0.000 0.648 10 V HN 0.560 nan 8.190 nan 0.000 0.447 11 N N 0.345 119.154 118.700 0.182 0.000 2.069 11 N HA -0.189 4.551 4.740 0.000 0.000 0.191 11 N C 1.827 177.411 175.510 0.123 0.000 1.031 11 N CA 1.526 54.678 53.050 0.170 0.000 0.852 11 N CB -0.424 38.140 38.487 0.129 0.000 1.018 11 N HN 0.384 nan 8.380 nan 0.000 0.423 12 K N 1.269 121.725 120.400 0.093 0.000 2.057 12 K HA 0.067 4.387 4.320 0.000 0.000 0.206 12 K C 1.962 178.459 176.600 -0.172 0.000 1.050 12 K CA 0.790 57.027 56.287 -0.083 0.000 0.935 12 K CB -0.502 31.854 32.500 -0.241 0.000 0.715 12 K HN 0.133 nan 8.250 nan 0.000 0.439 13 L N 0.112 121.277 121.223 -0.095 0.000 2.012 13 L HA -0.246 4.094 4.340 0.000 0.000 0.210 13 L C 2.536 179.333 176.870 -0.121 0.000 1.073 13 L CA 1.507 56.279 54.840 -0.114 0.000 0.748 13 L CB -0.678 41.301 42.059 -0.133 0.000 0.891 13 L HN 0.397 nan 8.230 nan 0.000 0.431 14 H N -0.517 118.544 119.070 -0.016 0.000 2.353 14 H HA -0.206 4.350 4.556 0.000 0.000 0.300 14 H C 2.183 177.512 175.328 0.003 0.000 1.090 14 H CA 1.769 57.816 56.048 -0.003 0.000 1.327 14 H CB 0.033 29.796 29.762 0.001 0.000 1.383 14 H HN 0.450 nan 8.280 nan 0.000 0.508 15 E N 0.675 120.935 120.200 0.100 0.000 2.051 15 E HA -0.128 4.222 4.350 0.000 0.000 0.192 15 E C 2.316 178.934 176.600 0.030 0.000 0.991 15 E CA 0.835 57.263 56.400 0.047 0.000 0.799 15 E CB -0.001 29.703 29.700 0.008 0.000 0.748 15 E HN 0.364 nan 8.360 nan 0.000 0.449 16 I N 0.918 121.479 120.570 -0.016 0.000 2.226 16 I HA -0.262 3.908 4.170 0.000 0.000 0.245 16 I C 2.701 178.892 176.117 0.124 0.000 1.100 16 I CA 1.151 62.459 61.300 0.014 0.000 1.374 16 I CB -0.270 37.681 38.000 -0.081 0.000 1.057 16 I HN 0.084 nan 8.210 nan 0.000 0.413 17 K N 1.076 121.542 120.400 0.110 0.000 2.097 17 K HA -0.225 4.095 4.320 0.000 0.000 0.206 17 K C 1.742 178.493 176.600 0.253 0.000 1.049 17 K CA 1.744 58.131 56.287 0.167 0.000 0.933 17 K CB -0.095 32.441 32.500 0.059 0.000 0.717 17 K HN 0.133 nan 8.250 nan 0.000 0.442 18 N N 0.719 119.513 118.700 0.157 0.000 2.521 18 N HA -0.021 4.719 4.740 0.000 0.000 0.188 18 N C 0.524 176.082 175.510 0.081 0.000 1.146 18 N CA 0.627 53.750 53.050 0.121 0.000 0.893 18 N CB 0.271 38.814 38.487 0.093 0.000 0.975 18 N HN 0.204 nan 8.380 nan 0.000 0.451 19 K N -0.553 119.900 120.400 0.089 0.000 2.459 19 K HA 0.159 4.479 4.320 0.000 0.000 0.193 19 K C 1.060 177.671 176.600 0.018 0.000 1.030 19 K CA 0.384 56.708 56.287 0.061 0.000 1.026 19 K CB 0.139 32.687 32.500 0.080 0.000 0.809 19 K HN 0.200 nan 8.250 nan 0.000 0.504 20 G N 1.361 110.120 108.800 -0.068 0.000 2.539 20 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 20 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 20 G C -0.681 174.056 174.900 -0.272 0.000 1.233 20 G CA -0.358 44.506 45.100 -0.395 0.000 0.936 20 G HN 0.252 nan 8.290 nan 0.000 0.571 21 Y N 0.519 120.712 120.300 -0.178 0.000 2.436 21 Y HA 0.524 5.074 4.550 0.000 0.000 0.336 21 Y C 1.203 177.128 175.900 0.041 0.000 1.049 21 Y CA -0.201 57.875 58.100 -0.039 0.000 1.294 21 Y CB 0.624 39.039 38.460 -0.076 0.000 1.179 21 Y HN 0.450 nan 8.280 nan 0.000 0.520 22 L N 3.184 124.540 121.223 0.221 0.000 2.322 22 L HA 0.455 4.795 4.340 0.000 0.000 0.279 22 L C 0.113 177.147 176.870 0.273 0.000 1.036 22 L CA -0.502 54.482 54.840 0.239 0.000 0.807 22 L CB 1.465 43.700 42.059 0.294 0.000 1.226 22 L HN 0.563 nan 8.230 nan 0.000 0.433 23 S N 0.989 116.814 115.700 0.207 0.000 2.687 23 S HA 0.509 4.979 4.470 0.000 0.000 0.283 23 S C -0.328 174.405 174.600 0.221 0.000 1.170 23 S CA -0.643 57.668 58.200 0.185 0.000 1.008 23 S CB 2.088 65.352 63.200 0.106 0.000 1.026 23 S HN 0.278 nan 8.310 nan 0.000 0.541 24 V N 3.617 123.661 119.914 0.217 0.000 2.385 24 V HA 0.283 4.403 4.120 0.000 0.000 0.269 24 V C -2.141 174.049 176.094 0.161 0.000 1.043 24 V CA -1.664 60.773 62.300 0.229 0.000 0.906 24 V CB 0.323 32.333 31.823 0.312 0.000 0.995 24 V HN 0.676 nan 8.190 nan 0.000 0.467 25 P HA 0.149 nan 4.420 nan 0.000 0.269 25 P C 1.167 178.545 177.300 0.130 0.000 1.209 25 P CA 0.000 63.167 63.100 0.111 0.000 0.776 25 P CB 0.520 32.278 31.700 0.096 0.000 0.876 26 T N -0.361 114.252 114.554 0.099 0.000 2.759 26 T HA -0.133 4.217 4.350 0.000 0.000 0.269 26 T C 0.750 175.534 174.700 0.141 0.000 1.042 26 T CA 1.694 63.861 62.100 0.113 0.000 1.140 26 T CB -0.743 68.165 68.868 0.068 0.000 0.864 26 T HN 0.698 nan 8.240 nan 0.000 0.455 30 R N 2.586 122.515 120.500 -0.952 0.000 2.521 30 R HA 0.256 4.596 4.340 0.000 0.000 0.436 30 R C -0.751 175.132 176.300 -0.695 0.000 0.917 30 R CA 0.125 55.815 56.100 -0.683 0.000 1.080 30 R CB -0.140 30.002 30.300 -0.263 0.000 1.530 30 R HN 0.559 nan 8.270 nan 0.000 0.596 31 T N 0.862 114.698 114.554 -1.197 0.000 3.580 31 T HA -0.182 4.168 4.350 0.000 0.000 0.402 31 T C -0.767 173.828 174.700 -0.175 0.000 0.765 31 T CA 1.680 63.522 62.100 -0.429 0.000 2.064 31 T CB -1.091 67.673 68.868 -0.173 0.000 1.724 31 T HN 0.652 nan 8.240 nan 0.000 0.719 32 D N -0.010 120.320 120.400 -0.117 0.000 2.686 32 D HA 0.323 4.964 4.640 0.000 0.000 0.249 32 D C 0.741 177.063 176.300 0.037 0.000 1.260 32 D CA -0.858 53.116 54.000 -0.043 0.000 0.910 32 D CB 1.201 41.955 40.800 -0.077 0.000 1.323 32 D HN 0.039 nan 8.370 nan 0.000 0.561 33 D N 2.404 122.831 120.400 0.045 0.000 2.190 33 D HA -0.127 4.513 4.640 0.000 0.000 0.200 33 D C 1.693 178.028 176.300 0.059 0.000 0.992 33 D CA 1.169 55.210 54.000 0.068 0.000 0.854 33 D CB 0.136 40.967 40.800 0.052 0.000 0.936 33 D HN 0.617 nan 8.370 nan 0.000 0.462 34 G N 0.653 109.472 108.800 0.033 0.000 2.848 34 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 34 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 34 G C 1.617 176.504 174.900 -0.022 0.000 1.152 34 G CA -0.026 45.080 45.100 0.010 0.000 0.789 34 G HN 0.219 nan 8.290 nan 0.000 0.531 35 V N 0.371 120.280 119.914 -0.009 0.000 2.469 35 V HA -0.167 3.953 4.120 0.000 0.000 0.251 35 V C 2.735 178.684 176.094 -0.240 0.000 1.064 35 V CA 1.946 64.221 62.300 -0.042 0.000 1.066 35 V CB -0.014 31.862 31.823 0.089 0.000 0.667 35 V HN 0.234 nan 8.190 nan 0.000 0.461 36 V N 0.736 120.424 119.914 -0.377 0.000 2.332 36 V HA -0.169 3.951 4.120 0.000 0.000 0.248 36 V C 2.381 178.364 176.094 -0.185 0.000 1.055 36 V CA 2.645 64.582 62.300 -0.605 0.000 1.038 36 V CB -0.796 30.821 31.823 -0.344 0.000 0.651 36 V HN 0.610 nan 8.190 nan 0.000 0.450 37 G N -1.754 106.980 108.800 -0.110 0.000 2.430 37 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 37 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 37 G C 1.416 176.269 174.900 -0.077 0.000 1.146 37 G CA 0.512 45.564 45.100 -0.080 0.000 0.793 37 G HN 0.524 nan 8.290 nan 0.000 0.537 38 Q N 0.349 120.110 119.800 -0.065 0.000 2.084 38 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 38 Q C 2.644 178.629 176.000 -0.026 0.000 0.978 38 Q CA 0.783 56.564 55.803 -0.036 0.000 0.844 38 Q CB -0.283 28.446 28.738 -0.016 0.000 0.898 38 Q HN 0.551 nan 8.270 nan 0.000 0.426 39 I N 0.395 120.943 120.570 -0.035 0.000 2.202 39 I HA -0.268 3.902 4.170 0.000 0.000 0.242 39 I C 2.312 178.417 176.117 -0.020 0.000 1.091 39 I CA 0.597 61.908 61.300 0.019 0.000 1.368 39 I CB -0.296 37.741 38.000 0.061 0.000 1.058 39 I HN 0.136 nan 8.210 nan 0.000 0.410 40 L N 1.502 122.655 121.223 -0.117 0.000 2.012 40 L HA -0.249 4.091 4.340 0.000 0.000 0.210 40 L C 2.608 179.402 176.870 -0.127 0.000 1.073 40 L CA 2.128 56.752 54.840 -0.360 0.000 0.748 40 L CB -0.784 40.960 42.059 -0.526 0.000 0.891 40 L HN 0.419 nan 8.230 nan 0.000 0.431 41 E N -0.702 119.444 120.200 -0.089 0.000 2.150 41 E HA -0.300 4.050 4.350 0.000 0.000 0.193 41 E C 2.312 178.934 176.600 0.037 0.000 0.985 41 E CA 1.054 57.432 56.400 -0.037 0.000 0.814 41 E CB -0.604 29.057 29.700 -0.065 0.000 0.752 41 E HN 0.577 nan 8.360 nan 0.000 0.466 42 R N 0.536 121.048 120.500 0.020 0.000 2.120 42 R HA -0.130 4.210 4.340 0.000 0.000 0.234 42 R C 2.227 178.549 176.300 0.036 0.000 1.123 42 R CA 1.402 57.525 56.100 0.038 0.000 0.975 42 R CB 0.050 30.371 30.300 0.035 0.000 0.866 42 R HN 0.178 nan 8.270 nan 0.000 0.446 43 Q N -0.660 119.140 119.800 -0.000 0.000 2.297 43 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 43 Q C 1.047 176.952 176.000 -0.158 0.000 0.962 43 Q CA 1.043 56.799 55.803 -0.078 0.000 0.879 43 Q CB 0.141 28.786 28.738 -0.155 0.000 0.947 43 Q HN 0.371 nan 8.270 nan 0.000 0.462 44 F N -0.314 119.566 119.950 -0.116 0.000 2.693 44 F HA 0.215 4.743 4.527 0.000 0.000 0.303 44 F C 1.407 177.290 175.800 0.137 0.000 1.097 44 F CA 0.388 58.311 58.000 -0.128 0.000 1.330 44 F CB 0.410 39.151 39.000 -0.430 0.000 1.067 44 F HN 0.146 nan 8.300 nan 0.000 0.565 45 G N 0.719 109.654 108.800 0.225 0.000 2.168 45 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 45 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 45 G C 0.202 175.221 174.900 0.199 0.000 0.997 45 G CA 0.231 45.456 45.100 0.209 0.000 0.708 45 G HN 0.133 nan 8.290 nan 0.000 0.520 46 V N 1.091 121.108 119.914 0.171 0.000 2.450 46 V HA 0.116 4.236 4.120 0.000 0.000 0.281 46 V C 1.338 177.479 176.094 0.078 0.000 1.019 46 V CA 0.625 62.996 62.300 0.119 0.000 1.062 46 V CB 1.429 33.282 31.823 0.051 0.000 0.979 46 V HN 0.432 nan 8.190 nan 0.000 0.477 47 Q N 3.440 123.284 119.800 0.075 0.000 2.396 47 Q HA 0.166 4.506 4.340 0.000 0.000 0.209 47 Q C 0.513 176.533 176.000 0.034 0.000 0.906 47 Q CA 0.349 56.183 55.803 0.051 0.000 0.927 47 Q CB 0.719 29.488 28.738 0.051 0.000 1.069 47 Q HN 1.016 nan 8.270 nan 0.000 0.523 48 E N -0.363 119.856 120.200 0.031 0.000 2.390 48 E HA 0.442 4.792 4.350 0.000 0.000 0.280 48 E C -1.396 175.211 176.600 0.012 0.000 0.992 48 E CA -0.738 55.672 56.400 0.017 0.000 0.790 48 E CB 0.768 30.477 29.700 0.016 0.000 1.248 48 E HN -0.143 nan 8.360 nan 0.000 0.447 49 N N 1.154 119.855 118.700 0.002 0.000 2.473 49 N HA 0.257 4.997 4.740 0.000 0.000 0.291 49 N C -0.990 174.519 175.510 -0.002 0.000 1.083 49 N CA -0.747 52.302 53.050 -0.003 0.000 0.951 49 N CB 1.102 39.585 38.487 -0.007 0.000 1.164 49 N HN 0.427 nan 8.380 nan 0.000 0.480 50 N N 1.811 120.509 118.700 -0.004 0.000 2.405 50 N HA 0.264 5.004 4.740 0.000 0.000 0.299 50 N C 0.598 176.100 175.510 -0.012 0.000 1.075 50 N CA -0.488 52.557 53.050 -0.008 0.000 0.884 50 N CB 1.402 39.883 38.487 -0.009 0.000 1.194 50 N HN 0.615 nan 8.380 nan 0.000 0.491 51 I N -0.403 120.158 120.570 -0.016 0.000 3.059 51 I HA 0.059 4.229 4.170 0.000 0.000 0.270 51 I C 0.932 177.015 176.117 -0.057 0.000 1.238 51 I CA 0.521 61.807 61.300 -0.023 0.000 1.478 51 I CB 0.070 38.063 38.000 -0.012 0.000 1.097 51 I HN 0.302 nan 8.210 nan 0.000 0.455 52 T N 1.212 115.735 114.554 -0.051 0.000 3.087 52 T HA 0.386 4.736 4.350 0.000 0.000 0.237 52 T C 0.787 175.447 174.700 -0.066 0.000 0.990 52 T CA 0.250 62.310 62.100 -0.066 0.000 1.160 52 T CB 0.151 68.991 68.868 -0.047 0.000 0.923 52 T HN 0.056 nan 8.240 nan 0.000 0.442 53 L N 1.287 122.482 121.223 -0.046 0.000 2.344 53 L HA 0.641 4.981 4.340 0.000 0.000 0.272 53 L C 0.999 177.849 176.870 -0.033 0.000 1.035 53 L CA -1.298 53.517 54.840 -0.042 0.000 0.807 53 L CB 0.920 42.958 42.059 -0.035 0.000 1.237 53 L HN 0.233 nan 8.230 nan 0.000 0.442 54 G N 0.182 108.963 108.800 -0.031 0.000 2.614 54 G HA2 0.013 3.973 3.960 0.000 0.000 0.239 54 G HA3 0.013 3.973 3.960 0.000 0.000 0.239 54 G C 0.203 175.089 174.900 -0.023 0.000 1.240 54 G CA -0.270 44.818 45.100 -0.020 0.000 0.842 54 G HN 0.847 nan 8.290 nan 0.000 0.584 55 D N -0.033 120.342 120.400 -0.042 0.000 2.190 55 D HA -0.138 4.502 4.640 0.000 0.000 0.200 55 D C 2.039 178.327 176.300 -0.020 0.000 0.992 55 D CA 1.010 54.980 54.000 -0.050 0.000 0.854 55 D CB 0.041 40.770 40.800 -0.118 0.000 0.936 55 D HN 0.272 nan 8.370 nan 0.000 0.462 56 L N -1.215 119.989 121.223 -0.032 0.000 2.667 56 L HA 0.362 4.702 4.340 0.000 0.000 0.232 56 L C 1.615 178.574 176.870 0.147 0.000 1.138 56 L CA 0.105 54.983 54.840 0.064 0.000 0.921 56 L CB 0.217 42.224 42.059 -0.088 0.000 1.180 56 L HN 0.263 nan 8.230 nan 0.000 0.487 57 G N 0.881 109.698 108.800 0.028 0.000 4.731 57 G HA2 -0.356 3.604 3.960 0.000 0.000 0.266 57 G HA3 -0.356 3.604 3.960 0.000 0.000 0.266 57 G C 0.853 175.659 174.900 -0.157 0.000 1.635 57 G CA 0.368 45.448 45.100 -0.034 0.000 1.229 57 G HN 0.306 nan 8.290 nan 0.000 0.663 58 E N 0.136 120.118 120.200 -0.363 0.000 2.216 58 E HA 0.259 4.609 4.350 0.000 0.000 0.192 58 E C 0.032 176.266 176.600 -0.609 0.000 0.988 58 E CA 0.354 56.387 56.400 -0.612 0.000 0.834 58 E CB 0.032 29.136 29.700 -0.993 0.000 0.772 58 E HN 0.401 nan 8.360 nan 0.000 0.479 59 F N 0.488 120.431 119.950 -0.013 0.000 2.546 59 F HA 0.375 4.902 4.527 0.000 0.000 0.320 59 F C -0.072 175.669 175.800 -0.098 0.000 1.076 59 F CA -1.422 56.541 58.000 -0.061 0.000 0.928 59 F CB 1.375 40.314 39.000 -0.101 0.000 1.189 59 F HN -0.246 nan 8.300 nan 0.000 0.465 60 E N 1.808 122.065 120.200 0.094 0.000 2.249 60 E HA 0.514 4.864 4.350 0.000 0.000 0.280 60 E C -1.729 174.815 176.600 -0.094 0.000 1.016 60 E CA -0.562 55.835 56.400 -0.006 0.000 0.830 60 E CB 1.372 31.086 29.700 0.024 0.000 1.081 60 E HN 0.578 nan 8.360 nan 0.000 0.395 61 L N 4.186 125.299 121.223 -0.183 0.000 2.307 61 L HA 0.535 4.875 4.340 0.000 0.000 0.284 61 L C -1.163 175.568 176.870 -0.232 0.000 1.023 61 L CA -0.092 54.561 54.840 -0.312 0.000 0.810 61 L CB 0.833 42.586 42.059 -0.511 0.000 1.231 61 L HN 0.541 nan 8.230 nan 0.000 0.423 62 K N 3.690 123.950 120.400 -0.234 0.000 2.468 62 K HA 0.742 5.062 4.320 0.000 0.000 0.252 62 K C -0.575 175.895 176.600 -0.216 0.000 0.932 62 K CA -0.792 55.385 56.287 -0.184 0.000 0.794 62 K CB 2.164 34.581 32.500 -0.138 0.000 1.241 62 K HN 0.805 nan 8.250 nan 0.000 0.428 66 N N 2.486 121.335 118.700 0.248 0.000 3.050 66 N HA 0.035 4.775 4.740 0.000 0.000 0.289 66 N C -0.655 174.918 175.510 0.105 0.000 1.209 66 N CA -0.038 53.136 53.050 0.205 0.000 1.154 66 N CB 0.312 38.874 38.487 0.125 0.000 1.444 66 N HN 0.239 nan 8.380 nan 0.000 0.529 67 R N 1.473 122.039 120.500 0.110 0.000 2.539 67 R HA 0.099 4.439 4.340 0.000 0.000 0.275 67 R C 1.313 177.633 176.300 0.033 0.000 1.077 67 R CA -0.205 55.935 56.100 0.066 0.000 1.097 67 R CB 0.470 30.812 30.300 0.070 0.000 1.018 67 R HN 0.437 nan 8.270 nan 0.000 0.483 68 K N 0.995 121.407 120.400 0.019 0.000 2.044 68 K HA -0.125 4.195 4.320 0.000 0.000 0.210 68 K C 0.467 177.068 176.600 0.002 0.000 1.049 68 K CA 2.059 58.348 56.287 0.004 0.000 0.927 68 K CB 0.078 32.580 32.500 0.003 0.000 0.713 68 K HN 0.591 nan 8.250 nan 0.000 0.443 69 A N 1.790 124.617 122.820 0.012 0.000 2.328 69 A HA 0.295 4.615 4.320 0.000 0.000 0.318 69 A C -1.050 176.550 177.584 0.027 0.000 1.347 69 A CA -0.633 51.411 52.037 0.012 0.000 0.842 69 A CB 0.489 19.494 19.000 0.007 0.000 1.148 69 A HN 0.045 nan 8.150 nan 0.000 0.499 70 K N 1.803 122.225 120.400 0.036 0.000 2.234 70 K HA 0.434 4.754 4.320 0.000 0.000 0.282 70 K C 0.264 176.893 176.600 0.047 0.000 1.039 70 K CA -0.187 56.137 56.287 0.063 0.000 0.928 70 K CB 1.173 33.735 32.500 0.104 0.000 1.039 70 K HN 0.667 nan 8.250 nan 0.000 0.470 71 S N 2.147 117.875 115.700 0.046 0.000 2.587 71 S HA 0.046 4.516 4.470 0.000 0.000 0.260 71 S C 0.336 174.956 174.600 0.034 0.000 1.353 71 S CA -0.689 57.529 58.200 0.031 0.000 0.995 71 S CB 0.250 63.467 63.200 0.028 0.000 0.912 71 S HN 0.512 nan 8.310 nan 0.000 0.568 72 N N 0.623 119.333 118.700 0.017 0.000 2.381 72 N HA 0.144 4.884 4.740 0.000 0.000 0.241 72 N C -0.521 174.998 175.510 0.015 0.000 1.279 72 N CA -0.331 52.725 53.050 0.011 0.000 0.896 72 N CB -0.106 38.375 38.487 -0.011 0.000 1.118 72 N HN 0.428 nan 8.380 nan 0.000 0.438 73 L N 0.954 122.181 121.223 0.008 0.000 2.281 73 L HA 0.283 4.623 4.340 0.000 0.000 0.285 73 L C -0.188 176.666 176.870 -0.027 0.000 1.074 73 L CA -0.016 54.822 54.840 -0.004 0.000 0.817 73 L CB 0.402 42.462 42.059 0.002 0.000 1.168 73 L HN 0.432 nan 8.230 nan 0.000 0.434 74 T N 6.749 121.285 114.554 -0.029 0.000 2.794 74 T HA 0.260 4.610 4.350 0.000 0.000 0.296 74 T C 1.433 176.072 174.700 -0.102 0.000 0.949 74 T CA -0.097 61.951 62.100 -0.086 0.000 1.101 74 T CB 0.580 69.407 68.868 -0.068 0.000 0.905 74 T HN 0.578 nan 8.240 nan 0.000 0.516 75 L N 2.956 124.073 121.223 -0.177 0.000 2.189 75 L HA 0.354 4.694 4.340 0.000 0.000 0.199 75 L C 0.319 177.218 176.870 0.049 0.000 1.074 75 L CA 0.597 55.391 54.840 -0.077 0.000 0.783 75 L CB 0.033 42.010 42.059 -0.138 0.000 0.955 75 L HN 0.730 nan 8.230 nan 0.000 0.460 76 F N -3.526 116.320 119.950 -0.173 0.000 3.194 76 F HA 0.517 5.044 4.527 0.000 0.000 0.327 76 F C -1.243 174.350 175.800 -0.346 0.000 1.141 76 F CA -1.545 56.374 58.000 -0.135 0.000 0.862 76 F CB 0.881 39.884 39.000 0.004 0.000 1.447 76 F HN -0.226 nan 8.300 nan 0.000 0.479 77 H N -0.058 119.169 119.070 0.261 0.000 2.690 77 H HA 0.805 5.361 4.556 0.000 0.000 0.368 77 H C -1.359 174.159 175.328 0.316 0.000 1.150 77 H CA -1.052 55.081 56.048 0.142 0.000 1.174 77 H CB 2.030 31.808 29.762 0.027 0.000 1.684 77 H HN 0.735 nan 8.280 nan 0.000 0.538 78 K N 1.236 121.883 120.400 0.413 0.000 2.570 78 K HA 0.248 4.568 4.320 0.000 0.000 0.256 78 K C -1.396 175.492 176.600 0.480 0.000 0.939 78 K CA -0.918 55.623 56.287 0.424 0.000 0.833 78 K CB 1.147 33.954 32.500 0.511 0.000 1.318 78 K HN 0.688 nan 8.250 nan 0.000 0.433 79 K N 3.975 124.538 120.400 0.272 0.000 2.202 79 K HA 0.469 4.789 4.320 0.000 0.000 0.264 79 K C -2.137 174.331 176.600 -0.220 0.000 1.010 79 K CA -1.476 54.886 56.287 0.124 0.000 0.940 79 K CB 0.411 32.930 32.500 0.033 0.000 0.983 79 K HN 0.284 nan 8.250 nan 0.000 0.475 80 P HA -0.087 nan 4.420 nan 0.000 0.272 80 P C 0.694 177.697 177.300 -0.494 0.000 1.223 80 P CA -0.437 61.940 63.100 -1.205 0.000 0.784 80 P CB 0.883 31.694 31.700 -1.483 0.000 0.923 81 V N -1.766 117.934 119.914 -0.357 0.000 3.590 81 V HA 0.568 4.688 4.120 0.000 0.000 0.265 81 V C 0.564 176.589 176.094 -0.116 0.000 1.239 81 V CA 0.737 62.943 62.300 -0.158 0.000 1.117 81 V CB -0.593 31.190 31.823 -0.067 0.000 0.818 81 V HN 0.702 nan 8.190 nan 0.000 0.451 82 A N -1.345 121.392 122.820 -0.139 0.000 2.612 82 A HA 0.828 5.148 4.320 0.000 0.000 0.293 82 A C 0.252 177.807 177.584 -0.048 0.000 1.075 82 A CA 0.141 52.150 52.037 -0.046 0.000 0.680 82 A CB 0.806 19.825 19.000 0.032 0.000 1.279 82 A HN 1.916 nan 8.150 nan 0.000 0.411 83 G N 0.178 108.992 108.800 0.023 0.000 2.542 83 G HA2 0.005 3.965 3.960 0.000 0.000 0.235 83 G HA3 0.005 3.965 3.960 0.000 0.000 0.235 83 G C -0.468 174.384 174.900 -0.080 0.000 1.286 83 G CA -0.101 45.005 45.100 0.010 0.000 0.904 83 G HN 1.131 nan 8.290 nan 0.000 0.577 84 Q N 1.390 121.115 119.800 -0.126 0.000 2.364 84 Q HA 0.401 4.741 4.340 0.000 0.000 0.267 84 Q C 1.209 177.145 176.000 -0.106 0.000 0.999 84 Q CA 0.758 56.509 55.803 -0.085 0.000 0.886 84 Q CB 0.673 29.378 28.738 -0.055 0.000 1.243 84 Q HN 1.064 nan 8.270 nan 0.000 0.415 85 T N -2.520 111.997 114.554 -0.062 0.000 2.828 85 T HA 0.187 4.537 4.350 0.000 0.000 0.290 85 T C 1.498 176.199 174.700 0.001 0.000 1.019 85 T CA -0.740 61.327 62.100 -0.056 0.000 1.031 85 T CB 0.577 69.427 68.868 -0.029 0.000 1.001 85 T HN 0.275 nan 8.240 nan 0.000 0.531 86 V N 1.474 121.402 119.914 0.023 0.000 2.332 86 V HA -0.142 3.978 4.120 0.000 0.000 0.248 86 V C 2.593 178.753 176.094 0.109 0.000 1.055 86 V CA 1.354 63.712 62.300 0.096 0.000 1.038 86 V CB -0.902 30.985 31.823 0.106 0.000 0.651 86 V HN 0.776 nan 8.190 nan 0.000 0.450 87 I N -0.110 120.504 120.570 0.074 0.000 2.286 87 I HA -0.234 3.936 4.170 0.000 0.000 0.248 87 I C 2.581 178.788 176.117 0.149 0.000 1.115 87 I CA 1.538 62.907 61.300 0.114 0.000 1.392 87 I CB -1.249 36.787 38.000 0.060 0.000 1.065 87 I HN 0.452 nan 8.210 nan 0.000 0.418 88 Q N 0.274 120.124 119.800 0.083 0.000 2.124 88 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 88 Q C 2.387 178.436 176.000 0.082 0.000 0.977 88 Q CA 1.372 57.208 55.803 0.054 0.000 0.850 88 Q CB -0.053 28.696 28.738 0.019 0.000 0.901 88 Q HN 0.481 nan 8.270 nan 0.000 0.429 89 I N -0.155 120.504 120.570 0.148 0.000 2.252 89 I HA -0.258 3.912 4.170 0.000 0.000 0.245 89 I C 2.127 178.413 176.117 0.282 0.000 1.102 89 I CA 0.955 62.411 61.300 0.261 0.000 1.385 89 I CB -0.263 37.886 38.000 0.248 0.000 1.064 89 I HN 0.158 nan 8.210 nan 0.000 0.414 90 F N 2.416 122.403 119.950 0.063 0.000 2.126 90 F HA -0.257 4.270 4.527 0.000 0.000 0.299 90 F C 2.316 178.097 175.800 -0.032 0.000 1.096 90 F CA 1.715 59.715 58.000 -0.000 0.000 1.255 90 F CB -0.503 38.467 39.000 -0.049 0.000 0.997 90 F HN 0.074 nan 8.300 nan 0.000 0.479 91 N N 0.553 119.210 118.700 -0.071 0.000 2.094 91 N HA -0.232 4.508 4.740 0.000 0.000 0.191 91 N C 2.071 177.408 175.510 -0.289 0.000 1.023 91 N CA 1.710 54.633 53.050 -0.212 0.000 0.857 91 N CB -0.574 37.868 38.487 -0.074 0.000 1.013 91 N HN 0.404 nan 8.380 nan 0.000 0.426 92 R N -0.739 119.595 120.500 -0.277 0.000 2.075 92 R HA 0.063 4.403 4.340 0.000 0.000 0.226 92 R C 1.076 177.002 176.300 -0.623 0.000 1.114 92 R CA 1.019 56.811 56.100 -0.515 0.000 0.972 92 R CB -0.042 29.824 30.300 -0.724 0.000 0.869 92 R HN 0.113 nan 8.270 nan 0.000 0.437 93 F N -0.068 119.791 119.950 -0.151 0.000 2.720 93 F HA 0.373 4.900 4.527 0.000 0.000 0.301 93 F C 1.281 177.044 175.800 -0.062 0.000 1.103 93 F CA 0.021 57.971 58.000 -0.082 0.000 1.291 93 F CB 0.166 39.152 39.000 -0.024 0.000 1.086 93 F HN 0.038 nan 8.300 nan 0.000 0.592 94 G N -0.036 108.670 108.800 -0.157 0.000 2.636 94 G HA2 0.296 4.256 3.960 0.000 0.000 0.246 94 G HA3 0.296 4.256 3.960 0.000 0.000 0.246 94 G C -1.268 173.476 174.900 -0.260 0.000 1.216 94 G CA -0.023 44.825 45.100 -0.420 0.000 0.854 94 G HN 0.288 nan 8.290 nan 0.000 0.572 95 Y N -2.232 118.003 120.300 -0.108 0.000 2.534 95 Y HA 0.597 5.147 4.550 0.000 0.000 0.345 95 Y C -0.611 175.279 175.900 -0.016 0.000 1.031 95 Y CA -1.710 56.359 58.100 -0.051 0.000 1.022 95 Y CB 1.094 39.556 38.460 0.004 0.000 1.292 95 Y HN 0.369 nan 8.280 nan 0.000 0.459 96 V N 3.102 123.089 119.914 0.123 0.000 2.461 96 V HA 0.497 4.617 4.120 0.000 0.000 0.275 96 V C -0.196 175.994 176.094 0.160 0.000 1.047 96 V CA -0.414 61.939 62.300 0.088 0.000 0.955 96 V CB 0.871 32.721 31.823 0.044 0.000 0.988 96 V HN 0.802 nan 8.190 nan 0.000 0.471 97 K N 5.315 125.806 120.400 0.151 0.000 2.572 97 K HA 0.466 4.786 4.320 0.000 0.000 0.263 97 K C -3.040 173.635 176.600 0.126 0.000 0.932 97 K CA -1.620 54.767 56.287 0.166 0.000 0.838 97 K CB 2.785 35.451 32.500 0.276 0.000 1.366 97 K HN 0.308 nan 8.250 nan 0.000 0.425 98 P HA -0.029 nan 4.420 nan 0.000 0.269 98 P C -0.811 176.544 177.300 0.091 0.000 1.209 98 P CA -0.216 62.933 63.100 0.081 0.000 0.776 98 P CB 0.927 32.664 31.700 0.062 0.000 0.876 99 S N 1.689 117.437 115.700 0.081 0.000 2.558 99 S HA -0.035 4.435 4.470 0.000 0.000 0.293 99 S C 1.206 175.839 174.600 0.054 0.000 1.292 99 S CA 0.177 58.422 58.200 0.075 0.000 1.063 99 S CB -0.287 62.952 63.200 0.064 0.000 0.831 99 S HN 0.353 nan 8.310 nan 0.000 0.499 100 S N 4.455 120.177 115.700 0.038 0.000 2.453 100 S HA 0.043 4.513 4.470 0.000 0.000 0.231 100 S C 1.819 176.427 174.600 0.013 0.000 1.005 100 S CA 0.541 58.751 58.200 0.017 0.000 0.949 100 S CB -0.090 63.102 63.200 -0.014 0.000 0.774 100 S HN 0.736 nan 8.310 nan 0.000 0.510 101 R N 0.852 121.362 120.500 0.017 0.000 2.128 101 R HA 0.211 4.551 4.340 0.000 0.000 0.211 101 R C -0.275 176.042 176.300 0.029 0.000 1.067 101 R CA 0.582 56.695 56.100 0.021 0.000 1.010 101 R CB 0.085 30.397 30.300 0.020 0.000 0.922 101 R HN 0.241 nan 8.270 nan 0.000 0.457 102 N N 0.426 119.145 118.700 0.033 0.000 2.716 102 N HA 0.160 4.900 4.740 0.000 0.000 0.253 102 N C -2.421 173.111 175.510 0.036 0.000 1.170 102 N CA -1.194 51.877 53.050 0.035 0.000 0.807 102 N CB 2.076 40.585 38.487 0.036 0.000 1.183 102 N HN -0.183 nan 8.380 nan 0.000 0.524 103 P HA -0.207 nan 4.420 nan 0.000 0.223 103 P C 1.146 178.467 177.300 0.035 0.000 1.144 103 P CA 0.995 64.116 63.100 0.035 0.000 0.783 103 P CB 0.275 31.993 31.700 0.029 0.000 0.771 104 E N -0.435 119.785 120.200 0.032 0.000 2.482 104 E HA -0.021 4.330 4.350 0.000 0.000 0.196 104 E C 0.537 177.157 176.600 0.034 0.000 1.047 104 E CA 0.589 57.007 56.400 0.030 0.000 0.869 104 E CB -0.557 29.159 29.700 0.027 0.000 0.836 104 E HN 0.066 nan 8.360 nan 0.000 0.520 108 K N 2.065 122.516 120.400 0.085 0.000 2.185 108 K HA 0.410 4.730 4.320 0.000 0.000 0.269 108 K C -0.974 175.672 176.600 0.078 0.000 0.987 108 K CA -0.417 55.888 56.287 0.029 0.000 0.865 108 K CB 0.916 33.418 32.500 0.003 0.000 1.090 108 K HN 0.450 nan 8.250 nan 0.000 0.450 109 K N 3.397 123.678 120.400 -0.198 0.000 2.435 109 K HA 0.455 4.775 4.320 0.000 0.000 0.251 109 K C -1.538 174.664 176.600 -0.663 0.000 0.954 109 K CA -1.138 54.976 56.287 -0.288 0.000 0.820 109 K CB 1.851 34.290 32.500 -0.102 0.000 1.292 109 K HN 0.279 nan 8.250 nan 0.000 0.436 110 L N 2.838 123.798 121.223 -0.439 0.000 2.485 110 L HA 0.443 4.783 4.340 0.000 0.000 0.260 110 L C -2.002 174.636 176.870 -0.385 0.000 0.998 110 L CA -0.231 54.446 54.840 -0.272 0.000 0.883 110 L CB 0.484 42.573 42.059 0.050 0.000 1.196 110 L HN 0.507 nan 8.230 nan 0.000 0.443 111 F N 2.944 122.981 119.950 0.146 0.000 2.366 111 F HA 0.688 5.215 4.527 0.000 0.000 0.366 111 F C 0.487 176.349 175.800 0.104 0.000 1.096 111 F CA -0.422 57.629 58.000 0.085 0.000 1.060 111 F CB 1.902 40.947 39.000 0.075 0.000 1.282 111 F HN 0.368 nan 8.300 nan 0.000 0.450 112 T N 1.682 116.330 114.554 0.157 0.000 2.933 112 T HA 0.522 4.872 4.350 0.000 0.000 0.305 112 T C -0.778 173.926 174.700 0.007 0.000 1.092 112 T CA -0.374 61.779 62.100 0.088 0.000 1.008 112 T CB 1.292 70.206 68.868 0.077 0.000 1.102 112 T HN 0.357 nan 8.240 nan 0.000 0.469 113 T N 4.931 119.478 114.554 -0.012 0.000 2.771 113 T HA 0.633 4.983 4.350 0.000 0.000 0.281 113 T C -0.320 174.341 174.700 -0.066 0.000 0.982 113 T CA -0.388 61.681 62.100 -0.051 0.000 0.978 113 T CB 0.212 69.055 68.868 -0.042 0.000 0.930 113 T HN 0.484 nan 8.240 nan 0.000 0.447 114 I N 4.134 124.644 120.570 -0.100 0.000 2.433 114 I HA 0.572 4.742 4.170 0.000 0.000 0.292 114 I C -0.002 176.048 176.117 -0.112 0.000 1.001 114 I CA -0.942 60.293 61.300 -0.107 0.000 1.119 114 I CB 1.687 39.604 38.000 -0.139 0.000 1.289 114 I HN 0.570 nan 8.210 nan 0.000 0.438 115 K N 3.336 123.684 120.400 -0.086 0.000 2.522 115 K HA 0.742 5.062 4.320 0.000 0.000 0.275 115 K C -0.464 176.098 176.600 -0.062 0.000 1.006 115 K CA -1.017 55.222 56.287 -0.081 0.000 0.890 115 K CB 1.584 34.041 32.500 -0.072 0.000 1.475 115 K HN 0.558 nan 8.250 nan 0.000 0.441 116 G N -0.961 107.805 108.800 -0.058 0.000 2.467 116 G HA2 0.411 4.371 3.960 0.000 0.000 0.257 116 G HA3 0.411 4.371 3.960 0.000 0.000 0.257 116 G C 0.831 175.702 174.900 -0.048 0.000 1.227 116 G CA -0.035 45.037 45.100 -0.047 0.000 0.835 116 G HN 1.253 nan 8.290 nan 0.000 0.556 117 G N -0.049 108.721 108.800 -0.050 0.000 2.176 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 117 G C 0.436 175.307 174.900 -0.048 0.000 0.979 117 G CA 0.701 45.772 45.100 -0.049 0.000 0.641 117 G HN 0.936 nan 8.290 nan 0.000 0.530 118 R N -0.694 119.776 120.500 -0.049 0.000 2.604 118 R HA 0.625 4.965 4.340 0.000 0.000 0.270 118 R C -0.965 175.305 176.300 -0.050 0.000 1.052 118 R CA -0.937 55.135 56.100 -0.047 0.000 0.902 118 R CB 0.883 31.158 30.300 -0.042 0.000 1.233 118 R HN 0.127 nan 8.270 nan 0.000 0.455 119 L N 4.155 125.347 121.223 -0.051 0.000 2.292 119 L HA 0.357 4.697 4.340 0.000 0.000 0.284 119 L C 0.389 177.233 176.870 -0.042 0.000 1.065 119 L CA -0.911 53.897 54.840 -0.053 0.000 0.806 119 L CB 1.161 43.179 42.059 -0.069 0.000 1.175 119 L HN 0.736 nan 8.230 nan 0.000 0.431 120 N N 2.589 121.266 118.700 -0.039 0.000 2.322 120 N HA -0.023 4.717 4.740 0.000 0.000 0.270 120 N C 0.711 176.213 175.510 -0.014 0.000 1.286 120 N CA -0.422 52.611 53.050 -0.029 0.000 0.948 120 N CB 0.080 38.548 38.487 -0.031 0.000 1.164 120 N HN 0.606 nan 8.380 nan 0.000 0.551 121 N N -0.252 118.444 118.700 -0.007 0.000 2.381 121 N HA -0.135 4.605 4.740 0.000 0.000 0.182 121 N C 1.024 176.559 175.510 0.041 0.000 1.025 121 N CA 0.912 53.965 53.050 0.005 0.000 0.888 121 N CB -0.387 38.094 38.487 -0.010 0.000 0.965 121 N HN 0.612 nan 8.380 nan 0.000 0.438 122 L N -0.740 120.514 121.223 0.051 0.000 2.591 122 L HA 0.266 4.606 4.340 0.000 0.000 0.228 122 L C 1.289 178.279 176.870 0.200 0.000 1.133 122 L CA 0.395 55.310 54.840 0.125 0.000 0.880 122 L CB -0.344 41.763 42.059 0.081 0.000 1.033 122 L HN 0.350 nan 8.230 nan 0.000 0.450 123 G N 0.568 109.425 108.800 0.095 0.000 2.141 123 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 123 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 123 G C 0.094 174.981 174.900 -0.022 0.000 0.982 123 G CA -0.241 44.867 45.100 0.013 0.000 0.662 123 G HN 0.221 nan 8.290 nan 0.000 0.527 124 L N 0.368 121.570 121.223 -0.035 0.000 2.334 124 L HA 0.823 5.163 4.340 0.000 0.000 0.277 124 L C 0.576 177.419 176.870 -0.044 0.000 1.075 124 L CA -0.287 54.512 54.840 -0.069 0.000 0.804 124 L CB 1.991 43.948 42.059 -0.171 0.000 1.174 124 L HN 0.195 nan 8.230 nan 0.000 0.438 125 T N 2.595 117.146 114.554 -0.004 0.000 2.821 125 T HA 0.625 4.975 4.350 0.000 0.000 0.306 125 T C -1.235 173.493 174.700 0.046 0.000 1.313 125 T CA -0.502 61.598 62.100 -0.001 0.000 1.012 125 T CB 1.197 70.056 68.868 -0.015 0.000 1.298 125 T HN 0.339 nan 8.240 nan 0.000 0.502 126 L N 3.140 124.372 121.223 0.014 0.000 2.334 126 L HA 0.678 5.018 4.340 0.000 0.000 0.273 126 L C 0.030 176.931 176.870 0.053 0.000 1.013 126 L CA -1.023 53.844 54.840 0.046 0.000 0.816 126 L CB 1.776 43.817 42.059 -0.031 0.000 1.278 126 L HN 0.575 nan 8.230 nan 0.000 0.431 127 N N 1.411 120.181 118.700 0.117 0.000 2.397 127 N HA 0.534 5.274 4.740 0.000 0.000 0.291 127 N C -1.617 173.948 175.510 0.093 0.000 1.065 127 N CA -0.311 52.778 53.050 0.065 0.000 0.884 127 N CB 2.485 40.982 38.487 0.017 0.000 1.551 127 N HN 0.730 nan 8.380 nan 0.000 0.487 128 A N 3.393 126.234 122.820 0.036 0.000 2.276 128 A HA 0.384 4.704 4.320 0.000 0.000 0.316 128 A C 0.759 178.322 177.584 -0.036 0.000 1.229 128 A CA -0.452 51.603 52.037 0.031 0.000 0.851 128 A CB 0.811 19.823 19.000 0.019 0.000 1.165 128 A HN 0.787 nan 8.150 nan 0.000 0.513 129 K N 0.748 121.104 120.400 -0.073 0.000 2.141 129 K HA 0.148 4.468 4.320 0.000 0.000 0.202 129 K C -0.209 176.014 176.600 -0.627 0.000 1.045 129 K CA 0.995 57.084 56.287 -0.331 0.000 0.971 129 K CB 0.067 32.390 32.500 -0.295 0.000 0.795 129 K HN 0.927 nan 8.250 nan 0.000 0.459 130 H N -2.852 116.255 119.070 0.062 0.000 2.960 130 H HA 0.302 4.858 4.556 0.000 0.000 0.323 130 H C 0.231 175.598 175.328 0.066 0.000 1.326 130 H CA -0.250 55.829 56.048 0.053 0.000 1.124 130 H CB 1.265 31.054 29.762 0.045 0.000 1.853 130 H HN -0.035 nan 8.280 nan 0.000 0.536 131 A N 0.443 123.383 122.820 0.199 0.000 1.948 131 A HA -0.211 4.109 4.320 0.000 0.000 0.220 131 A C 1.876 179.553 177.584 0.155 0.000 1.177 131 A CA 2.433 54.556 52.037 0.142 0.000 0.636 131 A CB -1.032 18.032 19.000 0.107 0.000 0.815 131 A HN 0.671 nan 8.150 nan 0.000 0.449 132 S N -1.573 114.221 115.700 0.157 0.000 2.631 132 S HA 0.183 4.653 4.470 0.000 0.000 0.217 132 S C 0.380 175.081 174.600 0.169 0.000 0.958 132 S CA 0.447 58.730 58.200 0.139 0.000 0.920 132 S CB 0.021 63.272 63.200 0.086 0.000 0.776 132 S HN 0.596 nan 8.310 nan 0.000 0.517 133 E N 1.057 121.382 120.200 0.208 0.000 3.117 133 E HA 0.358 4.708 4.350 0.000 0.000 0.262 133 E C -1.343 175.382 176.600 0.207 0.000 1.202 133 E CA -0.299 56.231 56.400 0.217 0.000 0.853 133 E CB 0.460 30.312 29.700 0.253 0.000 1.426 133 E HN 0.472 nan 8.360 nan 0.000 0.387 134 I N 2.936 123.654 120.570 0.245 0.000 2.307 134 I HA 0.287 4.457 4.170 0.000 0.000 0.289 134 I C -0.243 176.071 176.117 0.329 0.000 1.021 134 I CA -0.555 60.886 61.300 0.236 0.000 1.224 134 I CB 1.120 39.238 38.000 0.196 0.000 1.376 134 I HN 0.288 nan 8.210 nan 0.000 0.470 135 N N 5.923 124.808 118.700 0.309 0.000 2.430 135 N HA 0.479 5.219 4.740 0.000 0.000 0.292 135 N C -0.957 174.743 175.510 0.317 0.000 1.051 135 N CA -0.759 52.513 53.050 0.369 0.000 0.917 135 N CB 2.132 40.910 38.487 0.485 0.000 1.164 135 N HN 0.345 nan 8.380 nan 0.000 0.484 136 L N 2.960 124.311 121.223 0.212 0.000 2.295 136 L HA 0.469 4.809 4.340 0.000 0.000 0.285 136 L C -1.615 175.217 176.870 -0.063 0.000 1.035 136 L CA -0.323 54.597 54.840 0.135 0.000 0.806 136 L CB 0.177 42.374 42.059 0.231 0.000 1.214 136 L HN 0.480 nan 8.230 nan 0.000 0.426 137 Y N 3.862 124.179 120.300 0.028 0.000 2.485 137 Y HA 0.388 4.938 4.550 0.000 0.000 0.345 137 Y C -1.215 174.720 175.900 0.058 0.000 0.998 137 Y CA -0.376 57.753 58.100 0.049 0.000 1.059 137 Y CB 1.864 40.357 38.460 0.055 0.000 1.234 137 Y HN 0.562 nan 8.280 nan 0.000 0.461 138 Y N 4.329 124.706 120.300 0.129 0.000 2.369 138 Y HA 0.329 4.879 4.550 0.000 0.000 0.337 138 Y C 0.413 176.411 175.900 0.163 0.000 0.961 138 Y CA -0.797 57.363 58.100 0.100 0.000 1.186 138 Y CB 0.076 38.656 38.460 0.200 0.000 1.139 138 Y HN 0.925 nan 8.280 nan 0.000 0.494 139 Q N 2.061 121.643 119.800 -0.363 0.000 2.015 139 Q HA -0.365 3.975 4.340 0.000 0.000 0.393 139 Q C -0.042 175.942 176.000 -0.025 0.000 0.701 139 Q CA 2.033 57.667 55.803 -0.281 0.000 0.921 139 Q CB -0.890 27.567 28.738 -0.467 0.000 2.909 139 Q HN 0.776 nan 8.270 nan 0.000 0.814 140 D N 1.010 121.430 120.400 0.034 0.000 2.363 140 D HA 0.066 4.706 4.640 0.000 0.000 0.214 140 D C -0.204 176.312 176.300 0.360 0.000 1.093 140 D CA 0.219 54.299 54.000 0.133 0.000 0.837 140 D CB 0.124 40.955 40.800 0.052 0.000 0.948 140 D HN 0.245 nan 8.370 nan 0.000 0.507 141 E N 1.237 121.661 120.200 0.372 0.000 2.130 141 E HA 0.002 4.352 4.350 0.000 0.000 0.284 141 E C -0.743 175.985 176.600 0.213 0.000 1.018 141 E CA -0.625 55.975 56.400 0.333 0.000 0.817 141 E CB 0.596 30.487 29.700 0.318 0.000 1.078 141 E HN 0.019 nan 8.360 nan 0.000 0.396 142 Y N 5.410 125.641 120.300 -0.113 0.000 2.620 142 Y HA -0.020 4.530 4.550 0.000 0.000 0.330 142 Y C 0.047 175.796 175.900 -0.250 0.000 1.186 142 Y CA 0.561 58.292 58.100 -0.616 0.000 1.467 142 Y CB 0.486 38.705 38.460 -0.401 0.000 1.262 142 Y HN 0.628 nan 8.280 nan 0.000 0.550 143 L N 3.238 123.826 121.223 -1.059 0.000 2.590 143 L HA 0.304 4.644 4.340 0.000 0.000 0.181 143 L C 0.220 176.513 176.870 -0.962 0.000 1.134 143 L CA 0.205 54.629 54.840 -0.694 0.000 0.850 143 L CB -0.133 41.777 42.059 -0.247 0.000 1.172 143 L HN 0.483 nan 8.230 nan 0.000 0.498 144 S N -1.495 113.651 115.700 -0.924 0.000 2.596 144 S HA 0.546 5.016 4.470 0.000 0.000 0.270 144 S C -0.918 173.586 174.600 -0.159 0.000 1.155 144 S CA -0.565 57.346 58.200 -0.482 0.000 0.827 144 S CB 2.504 65.485 63.200 -0.365 0.000 1.130 144 S HN 0.015 nan 8.310 nan 0.000 0.467 145 T N 1.817 116.331 114.554 -0.067 0.000 2.861 145 T HA 0.493 4.843 4.350 0.000 0.000 0.287 145 T C -1.382 173.302 174.700 -0.026 0.000 1.003 145 T CA -0.414 61.776 62.100 0.151 0.000 0.977 145 T CB 0.758 69.748 68.868 0.203 0.000 0.996 145 T HN 0.453 nan 8.240 nan 0.000 0.448 146 W N 1.851 123.201 121.300 0.083 0.000 2.551 146 W HA 0.376 5.036 4.660 0.000 0.000 0.330 146 W C -0.391 176.183 176.519 0.091 0.000 1.063 146 W CA -0.471 56.922 57.345 0.080 0.000 1.222 146 W CB 1.701 31.205 29.460 0.073 0.000 1.349 146 W HN 0.527 nan 8.180 nan 0.000 0.536 147 D N 3.521 124.083 120.400 0.271 0.000 2.427 147 D HA 0.380 5.020 4.640 0.000 0.000 0.226 147 D C -1.070 175.375 176.300 0.241 0.000 1.076 147 D CA -0.128 53.995 54.000 0.205 0.000 0.849 147 D CB 0.552 41.423 40.800 0.119 0.000 1.052 147 D HN 0.186 nan 8.370 nan 0.000 0.515 148 L N 3.610 124.976 121.223 0.239 0.000 2.313 148 L HA 0.417 4.757 4.340 0.000 0.000 0.283 148 L C -0.028 176.953 176.870 0.185 0.000 1.013 148 L CA -0.981 54.022 54.840 0.273 0.000 0.816 148 L CB 1.479 43.709 42.059 0.285 0.000 1.236 148 L HN 0.300 nan 8.230 nan 0.000 0.419 149 N N 3.145 121.915 118.700 0.117 0.000 2.443 149 N HA 0.292 5.033 4.740 0.000 0.000 0.269 149 N C -0.058 175.409 175.510 -0.072 0.000 0.985 149 N CA -0.522 52.532 53.050 0.007 0.000 0.921 149 N CB 1.374 39.829 38.487 -0.054 0.000 1.195 149 N HN 0.417 nan 8.380 nan 0.000 0.492 150 L N 2.507 123.746 121.223 0.026 0.000 2.612 150 L HA 0.200 4.540 4.340 0.000 0.000 0.230 150 L C 2.037 178.901 176.870 -0.010 0.000 1.140 150 L CA 0.586 55.462 54.840 0.059 0.000 0.896 150 L CB -1.341 40.776 42.059 0.096 0.000 1.065 150 L HN 0.708 nan 8.230 nan 0.000 0.447 151 S N 0.074 115.736 115.700 -0.063 0.000 2.374 151 S HA -0.290 4.180 4.470 0.000 0.000 0.227 151 S C 2.171 176.743 174.600 -0.046 0.000 1.037 151 S CA 1.714 59.886 58.200 -0.046 0.000 1.024 151 S CB -0.013 63.151 63.200 -0.060 0.000 0.861 151 S HN 0.503 nan 8.310 nan 0.000 0.456 152 K N 0.689 121.023 120.400 -0.111 0.000 2.209 152 K HA -0.048 4.272 4.320 0.000 0.000 0.204 152 K C 1.590 178.197 176.600 0.011 0.000 1.048 152 K CA 1.529 57.767 56.287 -0.081 0.000 0.940 152 K CB -0.232 32.169 32.500 -0.165 0.000 0.729 152 K HN 0.731 nan 8.250 nan 0.000 0.451 153 I N -2.951 117.661 120.570 0.069 0.000 3.914 153 I HA 0.163 4.333 4.170 0.000 0.000 0.333 153 I C 0.701 176.969 176.117 0.251 0.000 1.449 153 I CA -0.253 61.156 61.300 0.183 0.000 1.135 153 I CB 0.341 38.506 38.000 0.275 0.000 1.073 153 I HN -0.039 nan 8.210 nan 0.000 0.401 154 E N 2.213 122.514 120.200 0.168 0.000 2.160 154 E HA -0.075 4.275 4.350 0.000 0.000 0.195 154 E C 0.081 176.845 176.600 0.273 0.000 0.991 154 E CA 1.155 57.673 56.400 0.196 0.000 0.810 154 E CB 0.181 29.943 29.700 0.104 0.000 0.742 154 E HN 0.568 nan 8.360 nan 0.000 0.466 155 K N 0.619 121.146 120.400 0.212 0.000 2.471 155 K HA 0.425 4.745 4.320 0.000 0.000 0.252 155 K C -1.015 175.672 176.600 0.146 0.000 0.938 155 K CA -0.331 56.077 56.287 0.203 0.000 0.796 155 K CB 2.134 34.835 32.500 0.335 0.000 1.161 155 K HN -0.086 nan 8.250 nan 0.000 0.425 156 L N 2.833 124.027 121.223 -0.049 0.000 2.362 156 L HA 0.540 4.880 4.340 0.000 0.000 0.271 156 L C -0.685 176.068 176.870 -0.194 0.000 1.002 156 L CA -1.307 53.467 54.840 -0.110 0.000 0.818 156 L CB 2.246 44.197 42.059 -0.180 0.000 1.298 156 L HN 0.321 nan 8.230 nan 0.000 0.420 157 V N 4.257 124.049 119.914 -0.202 0.000 2.334 157 V HA 0.330 4.450 4.120 0.000 0.000 0.281 157 V C -0.361 175.593 176.094 -0.234 0.000 1.016 157 V CA -0.481 61.659 62.300 -0.268 0.000 0.832 157 V CB 1.890 33.485 31.823 -0.380 0.000 0.999 157 V HN 0.405 nan 8.190 nan 0.000 0.439 158 L N 7.544 128.666 121.223 -0.169 0.000 2.305 158 L HA 0.741 5.081 4.340 0.000 0.000 0.284 158 L C -0.532 176.234 176.870 -0.174 0.000 1.013 158 L CA 0.050 54.774 54.840 -0.193 0.000 0.819 158 L CB 1.720 43.687 42.059 -0.154 0.000 1.227 158 L HN 0.413 nan 8.230 nan 0.000 0.417 159 V N 5.475 125.227 119.914 -0.271 0.000 2.495 159 V HA 0.493 4.613 4.120 0.000 0.000 0.298 159 V C -0.517 175.482 176.094 -0.158 0.000 1.031 159 V CA -0.469 61.758 62.300 -0.121 0.000 0.871 159 V CB 1.415 33.182 31.823 -0.093 0.000 0.988 159 V HN 0.523 nan 8.190 nan 0.000 0.432 160 F N 2.495 122.547 119.950 0.171 0.000 2.443 160 F HA 0.790 5.317 4.527 0.000 0.000 0.335 160 F C 0.538 176.398 175.800 0.100 0.000 1.104 160 F CA -0.445 57.640 58.000 0.142 0.000 1.013 160 F CB 1.843 40.910 39.000 0.113 0.000 1.136 160 F HN 0.577 nan 8.300 nan 0.000 0.470 161 A N 2.754 125.687 122.820 0.188 0.000 2.342 161 A HA 0.661 4.981 4.320 0.000 0.000 0.323 161 A C -0.567 177.018 177.584 0.001 0.000 1.125 161 A CA -0.791 51.182 52.037 -0.107 0.000 0.785 161 A CB 0.774 19.515 19.000 -0.431 0.000 1.221 161 A HN 0.598 nan 8.150 nan 0.000 0.463 162 E N 1.145 121.304 120.200 -0.068 0.000 2.349 162 E HA 0.458 4.808 4.350 0.000 0.000 0.265 162 E C 0.164 176.813 176.600 0.082 0.000 1.064 162 E CA 0.053 56.477 56.400 0.039 0.000 0.886 162 E CB 1.369 31.124 29.700 0.092 0.000 1.036 162 E HN 0.746 nan 8.360 nan 0.000 0.413 163 T N -1.320 113.299 114.554 0.108 0.000 2.908 163 T HA 0.763 5.113 4.350 0.000 0.000 0.290 163 T C 0.134 174.844 174.700 0.016 0.000 1.034 163 T CA -0.789 61.306 62.100 -0.009 0.000 1.010 163 T CB 0.841 69.615 68.868 -0.156 0.000 1.068 163 T HN 0.289 nan 8.240 nan 0.000 0.481 164 I N 1.269 121.770 120.570 -0.114 0.000 2.509 164 I HA 0.673 4.843 4.170 0.000 0.000 0.293 164 I C 0.674 176.675 176.117 -0.193 0.000 1.020 164 I CA -0.347 60.830 61.300 -0.205 0.000 1.088 164 I CB 1.684 39.448 38.000 -0.393 0.000 1.267 164 I HN 1.309 nan 8.210 nan 0.000 0.430 165 G N 4.171 112.884 108.800 -0.146 0.000 2.663 165 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 165 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 165 G C -0.650 174.197 174.900 -0.089 0.000 1.288 165 G CA -0.902 44.127 45.100 -0.119 0.000 0.836 165 G HN 0.830 nan 8.290 nan 0.000 0.584 166 R N 0.540 121.004 120.500 -0.059 0.000 2.570 166 R HA 0.522 4.862 4.340 0.000 0.000 0.277 166 R C 1.099 177.399 176.300 0.000 0.000 1.039 166 R CA 0.278 56.363 56.100 -0.024 0.000 1.065 166 R CB 0.193 30.486 30.300 -0.011 0.000 0.964 166 R HN 1.793 nan 8.270 nan 0.000 0.428 167 A N 4.256 127.090 122.820 0.023 0.000 2.546 167 A HA 0.013 4.333 4.320 0.000 0.000 0.243 167 A C 0.129 177.781 177.584 0.113 0.000 1.063 167 A CA 0.210 52.287 52.037 0.065 0.000 0.757 167 A CB -0.047 18.991 19.000 0.064 0.000 0.991 167 A HN 1.037 nan 8.150 nan 0.000 0.503 168 N N -0.501 118.307 118.700 0.181 0.000 2.741 168 N HA -0.167 4.573 4.740 0.000 0.000 0.250 168 N C 0.136 175.877 175.510 0.385 0.000 1.115 168 N CA 1.444 54.652 53.050 0.265 0.000 0.724 168 N CB -1.963 36.625 38.487 0.169 0.000 1.090 168 N HN 1.151 nan 8.380 nan 0.000 0.558 169 S N -1.682 114.161 115.700 0.238 0.000 2.654 169 S HA 0.658 5.128 4.470 0.000 0.000 0.283 169 S C -1.564 172.906 174.600 -0.216 0.000 1.180 169 S CA -1.258 56.980 58.200 0.064 0.000 1.021 169 S CB 2.714 65.900 63.200 -0.024 0.000 1.018 169 S HN -0.229 nan 8.310 nan 0.000 0.532 170 P HA -0.119 nan 4.420 nan 0.000 0.219 170 P C 1.154 178.251 177.300 -0.338 0.000 1.146 170 P CA 1.104 63.616 63.100 -0.980 0.000 0.808 170 P CB -0.017 31.181 31.700 -0.835 0.000 0.779 171 E N -0.213 119.857 120.200 -0.217 0.000 2.479 171 E HA -0.030 4.320 4.350 0.000 0.000 0.193 171 E C 0.365 176.904 176.600 -0.102 0.000 1.049 171 E CA 0.018 56.342 56.400 -0.126 0.000 0.870 171 E CB -0.459 29.172 29.700 -0.115 0.000 0.944 171 E HN 0.301 nan 8.360 nan 0.000 0.492 172 E N 1.369 121.517 120.200 -0.088 0.000 2.452 172 E HA -0.026 4.324 4.350 0.000 0.000 0.261 172 E C -0.622 175.823 176.600 -0.258 0.000 0.987 172 E CA 0.387 56.681 56.400 -0.178 0.000 0.926 172 E CB 0.537 30.165 29.700 -0.119 0.000 0.934 172 E HN 0.186 nan 8.360 nan 0.000 0.452 173 Q N 2.512 122.060 119.800 -0.420 0.000 2.413 173 Q HA 0.484 4.824 4.340 0.000 0.000 0.276 173 Q C -1.363 174.345 176.000 -0.485 0.000 1.099 173 Q CA -0.768 54.883 55.803 -0.253 0.000 0.814 173 Q CB 1.803 30.545 28.738 0.007 0.000 1.379 173 Q HN 0.410 nan 8.270 nan 0.000 0.436 174 F N 0.403 120.416 119.950 0.105 0.000 2.539 174 F HA 0.317 4.844 4.527 0.000 0.000 0.318 174 F C -0.427 175.130 175.800 -0.404 0.000 1.135 174 F CA -0.655 57.232 58.000 -0.189 0.000 0.915 174 F CB 1.650 40.429 39.000 -0.369 0.000 1.176 174 F HN 0.485 nan 8.300 nan 0.000 0.440 175 H N 3.947 122.617 119.070 -0.667 0.000 2.638 175 H HA 0.404 4.960 4.556 0.000 0.000 0.317 175 H C -1.410 173.620 175.328 -0.498 0.000 1.006 175 H CA -0.908 54.685 56.048 -0.759 0.000 1.222 175 H CB 0.807 29.711 29.762 -1.429 0.000 1.419 175 H HN 0.491 nan 8.280 nan 0.000 0.489 176 F N 4.122 124.008 119.950 -0.107 0.000 2.438 176 F HA 0.070 4.597 4.527 0.000 0.000 0.360 176 F C 1.578 177.202 175.800 -0.292 0.000 1.118 176 F CA -0.080 57.843 58.000 -0.129 0.000 1.164 176 F CB 1.451 40.429 39.000 -0.035 0.000 1.131 176 F HN 0.582 nan 8.300 nan 0.000 0.527 177 T N -1.213 113.243 114.554 -0.164 0.000 2.955 177 T HA 0.307 4.657 4.350 0.000 0.000 0.251 177 T C 0.373 175.013 174.700 -0.100 0.000 1.002 177 T CA -0.139 61.807 62.100 -0.257 0.000 0.970 177 T CB 0.195 68.868 68.868 -0.324 0.000 1.091 177 T HN 0.344 nan 8.240 nan 0.000 0.495 178 K N 0.605 121.010 120.400 0.009 0.000 2.502 178 K HA 0.807 5.128 4.320 0.000 0.000 0.257 178 K C -1.626 174.996 176.600 0.037 0.000 0.938 178 K CA -0.928 55.353 56.287 -0.010 0.000 0.819 178 K CB 2.705 35.258 32.500 0.089 0.000 1.333 178 K HN 0.240 nan 8.250 nan 0.000 0.434 179 A N 1.928 124.602 122.820 -0.243 0.000 2.594 179 A HA 0.766 5.086 4.320 0.000 0.000 0.295 179 A C -1.974 175.301 177.584 -0.516 0.000 1.071 179 A CA -0.613 51.307 52.037 -0.196 0.000 0.685 179 A CB 0.954 19.860 19.000 -0.158 0.000 1.285 179 A HN 0.639 nan 8.150 nan 0.000 0.405 183 T N -2.106 112.401 114.554 -0.079 0.000 2.778 183 T HA 0.755 5.105 4.350 0.000 0.000 0.293 183 T C -0.613 174.259 174.700 0.287 0.000 1.144 183 T CA -0.674 61.517 62.100 0.152 0.000 1.010 183 T CB 2.239 71.169 68.868 0.104 0.000 1.325 183 T HN 0.608 nan 8.240 nan 0.000 0.515 184 E N -0.148 120.187 120.200 0.225 0.000 2.260 184 E HA -0.152 4.198 4.350 0.000 0.000 0.204 184 E C -0.406 176.285 176.600 0.152 0.000 1.319 184 E CA 0.116 56.611 56.400 0.158 0.000 0.679 184 E CB -1.422 28.348 29.700 0.117 0.000 1.158 184 E HN 0.664 nan 8.360 nan 0.000 0.376 185 I N 1.021 121.667 120.570 0.126 0.000 2.696 185 I HA 0.018 4.188 4.170 0.000 0.000 0.284 185 I C 0.940 177.015 176.117 -0.070 0.000 1.129 185 I CA -0.168 61.087 61.300 -0.075 0.000 1.410 185 I CB 0.428 38.351 38.000 -0.129 0.000 1.399 185 I HN 0.210 nan 8.210 nan 0.000 0.579 186 N N 5.202 123.825 118.700 -0.128 0.000 2.413 186 N HA 0.126 4.866 4.740 0.000 0.000 0.266 186 N C -1.070 174.405 175.510 -0.059 0.000 1.238 186 N CA -0.409 52.598 53.050 -0.071 0.000 0.972 186 N CB 0.449 38.895 38.487 -0.069 0.000 1.210 186 N HN 0.536 nan 8.380 nan 0.000 0.547 187 D N -0.236 120.146 120.400 -0.030 0.000 2.304 187 D HA 0.015 4.655 4.640 0.000 0.000 0.250 187 D C 1.240 177.532 176.300 -0.013 0.000 1.107 187 D CA -0.464 53.529 54.000 -0.011 0.000 0.885 187 D CB 1.378 42.181 40.800 0.005 0.000 1.192 187 D HN 0.355 nan 8.370 nan 0.000 0.436 188 I N 2.461 123.035 120.570 0.005 0.000 2.226 188 I HA -0.266 3.904 4.170 0.000 0.000 0.245 188 I C 1.977 178.098 176.117 0.006 0.000 1.100 188 I CA 1.689 62.995 61.300 0.009 0.000 1.374 188 I CB -0.282 37.747 38.000 0.047 0.000 1.057 188 I HN 0.503 nan 8.210 nan 0.000 0.413 189 T N -0.033 114.531 114.554 0.017 0.000 2.652 189 T HA -0.167 4.183 4.350 0.000 0.000 0.267 189 T C 2.029 176.723 174.700 -0.011 0.000 1.039 189 T CA 1.965 64.070 62.100 0.009 0.000 1.153 189 T CB -0.437 68.439 68.868 0.013 0.000 0.863 189 T HN 0.384 nan 8.240 nan 0.000 0.428 190 S N 1.152 116.845 115.700 -0.013 0.000 2.382 190 S HA -0.009 4.461 4.470 0.000 0.000 0.228 190 S C 1.886 176.469 174.600 -0.029 0.000 1.027 190 S CA 0.648 58.835 58.200 -0.021 0.000 0.991 190 S CB -0.365 62.825 63.200 -0.018 0.000 0.823 190 S HN 0.145 nan 8.310 nan 0.000 0.469 191 L N 1.311 122.513 121.223 -0.034 0.000 2.201 191 L HA 0.068 4.408 4.340 0.000 0.000 0.212 191 L C 1.919 178.759 176.870 -0.050 0.000 1.105 191 L CA 1.103 55.915 54.840 -0.047 0.000 0.775 191 L CB -0.975 41.047 42.059 -0.062 0.000 0.913 191 L HN 0.290 nan 8.230 nan 0.000 0.440 192 I N -0.383 120.161 120.570 -0.043 0.000 2.193 192 I HA -0.197 3.973 4.170 0.000 0.000 0.240 192 I C 1.967 178.059 176.117 -0.042 0.000 1.084 192 I CA 0.903 62.174 61.300 -0.047 0.000 1.365 192 I CB -1.004 36.975 38.000 -0.035 0.000 1.064 192 I HN 0.301 nan 8.210 nan 0.000 0.410 193 N N 1.175 119.854 118.700 -0.034 0.000 2.309 193 N HA -0.143 4.597 4.740 0.000 0.000 0.182 193 N C 1.117 176.605 175.510 -0.037 0.000 1.018 193 N CA 1.019 54.048 53.050 -0.035 0.000 0.876 193 N CB -0.282 38.185 38.487 -0.033 0.000 0.972 193 N HN 0.345 nan 8.380 nan 0.000 0.434 194 D N -0.378 120.000 120.400 -0.036 0.000 2.355 194 D HA 0.106 4.746 4.640 0.000 0.000 0.218 194 D C 1.129 177.406 176.300 -0.038 0.000 1.004 194 D CA 0.459 54.438 54.000 -0.035 0.000 0.880 194 D CB -0.180 40.600 40.800 -0.032 0.000 0.911 194 D HN 0.306 nan 8.370 nan 0.000 0.528 195 G N 0.176 108.950 108.800 -0.043 0.000 2.147 195 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 195 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 195 G C 1.087 175.958 174.900 -0.049 0.000 1.005 195 G CA 0.487 45.559 45.100 -0.047 0.000 0.713 195 G HN 0.318 nan 8.290 nan 0.000 0.515 196 V N -0.033 119.850 119.914 -0.051 0.000 2.341 196 V HA 0.285 4.405 4.120 0.000 0.000 0.240 196 V C 1.841 177.897 176.094 -0.063 0.000 1.035 196 V CA 1.323 63.592 62.300 -0.051 0.000 1.033 196 V CB -0.207 31.587 31.823 -0.048 0.000 0.678 196 V HN 0.372 nan 8.190 nan 0.000 0.464 197 L N 1.437 122.615 121.223 -0.076 0.000 2.349 197 L HA 0.416 4.756 4.340 0.000 0.000 0.275 197 L C -0.229 176.575 176.870 -0.110 0.000 1.115 197 L CA 0.008 54.789 54.840 -0.099 0.000 0.820 197 L CB 1.362 43.355 42.059 -0.111 0.000 1.135 197 L HN 0.248 nan 8.230 nan 0.000 0.445 201 L N 1.090 122.239 121.223 -0.124 0.000 2.307 201 L HA 0.650 4.990 4.340 0.000 0.000 0.282 201 L C -0.305 176.467 176.870 -0.163 0.000 1.051 201 L CA -0.616 54.166 54.840 -0.098 0.000 0.804 201 L CB 1.446 43.483 42.059 -0.037 0.000 1.197 201 L HN 0.470 nan 8.230 nan 0.000 0.431 202 C N 4.942 124.110 119.300 -0.220 0.000 3.328 202 C HA 0.508 4.968 4.460 0.000 0.000 0.230 202 C C -0.178 174.543 174.990 -0.449 0.000 1.232 202 C CA -0.648 58.192 59.018 -0.297 0.000 1.431 202 C CB -0.716 26.972 27.740 -0.086 0.000 1.818 202 C HN 0.517 nan 8.230 nan 0.000 0.484 203 I N 3.172 123.319 120.570 -0.705 0.000 2.509 203 I HA 0.655 4.825 4.170 0.000 0.000 0.293 203 I C -0.457 175.210 176.117 -0.750 0.000 1.020 203 I CA 0.153 61.062 61.300 -0.651 0.000 1.088 203 I CB 1.694 39.286 38.000 -0.679 0.000 1.267 203 I HN 0.524 nan 8.210 nan 0.000 0.430 204 D N 4.017 124.105 120.400 -0.520 0.000 2.626 204 D HA 0.454 5.094 4.640 0.000 0.000 0.278 204 D C -1.270 174.954 176.300 -0.128 0.000 1.211 204 D CA -0.844 53.014 54.000 -0.237 0.000 0.903 204 D CB 1.728 42.531 40.800 0.006 0.000 1.408 204 D HN 0.529 nan 8.370 nan 0.000 0.454 205 Q N -0.062 119.765 119.800 0.045 0.000 2.281 205 Q HA 0.254 4.594 4.340 0.000 0.000 0.263 205 Q C -1.935 174.117 176.000 0.087 0.000 0.989 205 Q CA -0.691 55.155 55.803 0.072 0.000 0.852 205 Q CB 1.904 30.738 28.738 0.161 0.000 1.337 205 Q HN 0.432 nan 8.270 nan 0.000 0.418 206 D N 4.972 125.412 120.400 0.068 0.000 2.402 206 D HA 0.137 4.777 4.640 0.000 0.000 0.235 206 D C 0.693 177.025 176.300 0.052 0.000 1.226 206 D CA 0.103 54.140 54.000 0.061 0.000 0.918 206 D CB 0.673 41.504 40.800 0.051 0.000 1.043 206 D HN 0.707 nan 8.370 nan 0.000 0.506 207 L N 2.159 123.415 121.223 0.055 0.000 2.131 207 L HA -0.098 4.242 4.340 0.000 0.000 0.206 207 L C 2.389 179.280 176.870 0.035 0.000 1.087 207 L CA 0.326 55.192 54.840 0.045 0.000 0.767 207 L CB -0.246 41.839 42.059 0.043 0.000 0.917 207 L HN 0.257 nan 8.230 nan 0.000 0.441 208 S N 0.115 115.836 115.700 0.036 0.000 2.383 208 S HA -0.168 4.302 4.470 0.000 0.000 0.229 208 S C 1.636 176.251 174.600 0.025 0.000 1.030 208 S CA 1.396 59.614 58.200 0.030 0.000 1.002 208 S CB -0.121 63.098 63.200 0.032 0.000 0.829 208 S HN 0.387 nan 8.310 nan 0.000 0.467 209 K N 1.011 121.427 120.400 0.027 0.000 2.410 209 K HA 0.274 4.594 4.320 0.000 0.000 0.200 209 K C 0.042 176.653 176.600 0.018 0.000 1.023 209 K CA 0.040 56.340 56.287 0.021 0.000 1.149 209 K CB 0.359 32.872 32.500 0.021 0.000 0.859 209 K HN 0.090 nan 8.250 nan 0.000 0.514 210 S N 1.935 117.648 115.700 0.021 0.000 3.631 210 S HA -0.122 4.348 4.470 0.000 0.000 0.366 210 S C -0.160 174.451 174.600 0.018 0.000 0.993 210 S CA 0.982 59.193 58.200 0.019 0.000 1.167 210 S CB -0.920 62.288 63.200 0.014 0.000 0.909 210 S HN 0.278 nan 8.310 nan 0.000 0.478 211 K N 0.752 121.165 120.400 0.022 0.000 2.106 211 K HA 0.635 4.955 4.320 0.000 0.000 0.246 211 K C 1.052 177.665 176.600 0.022 0.000 0.987 211 K CA -0.186 56.111 56.287 0.016 0.000 0.904 211 K CB 0.782 33.291 32.500 0.014 0.000 1.071 211 K HN 0.297 nan 8.250 nan 0.000 0.453 212 G N 1.321 110.127 108.800 0.010 0.000 2.580 212 G HA2 0.363 4.323 3.960 0.000 0.000 0.278 212 G HA3 0.363 4.323 3.960 0.000 0.000 0.278 212 G C -2.322 172.576 174.900 -0.004 0.000 1.212 212 G CA -0.922 44.185 45.100 0.012 0.000 0.939 212 G HN 0.271 nan 8.290 nan 0.000 0.513 213 P HA 0.130 nan 4.420 nan 0.000 0.274 213 P C -0.885 176.359 177.300 -0.095 0.000 1.231 213 P CA -0.009 62.995 63.100 -0.159 0.000 0.790 213 P CB 0.667 32.134 31.700 -0.389 0.000 0.951 214 H N 1.007 119.931 119.070 -0.243 0.000 2.685 214 H HA 0.227 4.783 4.556 0.000 0.000 0.307 214 H C -0.919 174.280 175.328 -0.216 0.000 1.017 214 H CA -0.724 55.224 56.048 -0.166 0.000 1.237 214 H CB 0.530 30.238 29.762 -0.090 0.000 1.409 214 H HN 0.236 nan 8.280 nan 0.000 0.488 215 D N 4.077 124.461 120.400 -0.026 0.000 2.313 215 D HA 0.067 4.707 4.640 0.000 0.000 0.239 215 D C 0.643 176.924 176.300 -0.031 0.000 1.142 215 D CA -0.409 53.524 54.000 -0.111 0.000 0.847 215 D CB 0.896 41.656 40.800 -0.067 0.000 1.082 215 D HN 0.637 nan 8.370 nan 0.000 0.480 216 R N 2.414 122.855 120.500 -0.099 0.000 2.313 216 R HA 0.319 4.659 4.340 0.000 0.000 0.199 216 R C 0.801 177.201 176.300 0.167 0.000 0.958 216 R CA 0.293 56.399 56.100 0.010 0.000 1.047 216 R CB 0.082 30.416 30.300 0.055 0.000 0.955 216 R HN 0.636 nan 8.270 nan 0.000 0.481 217 G N 1.927 110.836 108.800 0.182 0.000 2.879 217 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 217 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 217 G C -2.888 172.265 174.900 0.421 0.000 1.115 217 G CA -1.314 43.945 45.100 0.266 0.000 0.770 217 G HN -0.097 nan 8.290 nan 0.000 0.601 218 P HA 0.208 nan 4.420 nan 0.000 0.263 218 P C -0.219 177.208 177.300 0.212 0.000 1.195 218 P CA 0.242 63.498 63.100 0.259 0.000 0.762 218 P CB 0.253 32.122 31.700 0.282 0.000 0.799 219 H N 2.273 121.261 119.070 -0.136 0.000 2.517 219 H HA 0.334 4.890 4.556 0.000 0.000 0.317 219 H C -0.083 175.009 175.328 -0.394 0.000 1.080 219 H CA -0.700 55.139 56.048 -0.349 0.000 1.301 219 H CB 0.280 29.891 29.762 -0.252 0.000 1.425 219 H HN 0.285 nan 8.280 nan 0.000 0.471 220 L N 4.471 125.418 121.223 -0.461 0.000 2.290 220 L HA 0.366 4.706 4.340 0.000 0.000 0.284 220 L C -0.233 176.414 176.870 -0.372 0.000 1.078 220 L CA 0.146 54.688 54.840 -0.498 0.000 0.815 220 L CB -0.021 41.536 42.059 -0.837 0.000 1.162 220 L HN 0.625 nan 8.230 nan 0.000 0.435 221 R N 5.100 125.459 120.500 -0.236 0.000 2.836 221 R HA 0.701 5.041 4.340 0.000 0.000 0.269 221 R C -1.468 174.765 176.300 -0.110 0.000 1.010 221 R CA -1.033 54.980 56.100 -0.145 0.000 0.930 221 R CB 2.385 32.631 30.300 -0.090 0.000 1.218 221 R HN 0.641 nan 8.270 nan 0.000 0.473 222 I N 1.507 122.037 120.570 -0.066 0.000 2.656 222 I HA 0.378 4.548 4.170 0.000 0.000 0.292 222 I C -2.658 173.450 176.117 -0.016 0.000 1.144 222 I CA -2.547 58.728 61.300 -0.042 0.000 1.038 222 I CB 3.033 41.017 38.000 -0.027 0.000 1.244 222 I HN 0.346 nan 8.210 nan 0.000 0.420 223 P HA 0.124 nan 4.420 nan 0.000 0.268 223 P C 0.821 178.129 177.300 0.014 0.000 1.204 223 P CA -0.234 62.865 63.100 -0.001 0.000 0.768 223 P CB 0.493 32.187 31.700 -0.010 0.000 0.842 224 I N 2.259 122.848 120.570 0.032 0.000 2.194 224 I HA -0.253 3.917 4.170 0.000 0.000 0.246 224 I C 2.092 178.217 176.117 0.013 0.000 1.093 224 I CA 2.257 63.587 61.300 0.049 0.000 1.355 224 I CB -1.831 36.225 38.000 0.094 0.000 1.046 224 I HN 0.383 nan 8.210 nan 0.000 0.413 225 S N 0.456 116.155 115.700 -0.002 0.000 2.469 225 S HA -0.153 4.317 4.470 0.000 0.000 0.238 225 S C 1.568 176.160 174.600 -0.012 0.000 0.998 225 S CA 0.828 59.017 58.200 -0.017 0.000 0.957 225 S CB -0.397 62.792 63.200 -0.018 0.000 0.764 225 S HN 0.511 nan 8.310 nan 0.000 0.514 226 K N 0.392 120.790 120.400 -0.003 0.000 2.397 226 K HA 0.395 4.715 4.320 0.000 0.000 0.202 226 K C 1.098 177.708 176.600 0.016 0.000 1.022 226 K CA -0.179 56.107 56.287 -0.002 0.000 1.141 226 K CB -0.010 32.483 32.500 -0.012 0.000 0.857 226 K HN 0.309 nan 8.250 nan 0.000 0.514 227 L N 1.744 122.989 121.223 0.036 0.000 2.131 227 L HA -0.221 4.119 4.340 0.000 0.000 0.210 227 L C 1.756 178.697 176.870 0.118 0.000 1.092 227 L CA 1.331 56.230 54.840 0.098 0.000 0.759 227 L CB -0.377 41.739 42.059 0.095 0.000 0.903 227 L HN 0.332 nan 8.230 nan 0.000 0.435 228 D N -1.101 119.334 120.400 0.058 0.000 2.371 228 D HA -0.148 4.492 4.640 0.000 0.000 0.221 228 D C 1.651 177.973 176.300 0.037 0.000 0.986 228 D CA 0.660 54.694 54.000 0.057 0.000 0.899 228 D CB -0.125 40.691 40.800 0.026 0.000 0.902 228 D HN 0.146 nan 8.370 nan 0.000 0.530 229 K N -0.278 120.132 120.400 0.017 0.000 2.314 229 K HA 0.108 4.428 4.320 0.000 0.000 0.198 229 K C 1.772 178.348 176.600 -0.040 0.000 1.045 229 K CA 0.049 56.330 56.287 -0.009 0.000 0.988 229 K CB -0.009 32.480 32.500 -0.018 0.000 0.783 229 K HN 0.212 nan 8.250 nan 0.000 0.484 230 L N -0.469 120.721 121.223 -0.055 0.000 2.168 230 L HA 0.108 4.448 4.340 0.000 0.000 0.203 230 L C -0.099 176.566 176.870 -0.342 0.000 1.078 230 L CA 1.235 55.947 54.840 -0.214 0.000 0.780 230 L CB 0.090 41.993 42.059 -0.259 0.000 0.939 230 L HN -0.054 nan 8.230 nan 0.000 0.451 231 Y N -0.814 119.493 120.300 0.011 0.000 2.364 231 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 231 Y C 1.201 177.111 175.900 0.016 0.000 0.975 231 Y CA -0.692 57.419 58.100 0.018 0.000 1.089 231 Y CB 1.345 39.818 38.460 0.022 0.000 1.192 231 Y HN -0.167 nan 8.280 nan 0.000 0.454 232 R N 0.817 121.416 120.500 0.165 0.000 2.275 232 R HA 0.018 4.358 4.340 0.000 0.000 0.199 232 R C -0.260 176.099 176.300 0.099 0.000 0.989 232 R CA 0.350 56.511 56.100 0.101 0.000 1.016 232 R CB 0.134 30.476 30.300 0.070 0.000 0.918 232 R HN 0.513 nan 8.270 nan 0.000 0.473 233 N N 0.372 119.148 118.700 0.126 0.000 2.410 233 N HA 0.350 5.090 4.740 0.000 0.000 0.287 233 N C -1.634 173.915 175.510 0.066 0.000 1.044 233 N CA -0.399 52.702 53.050 0.085 0.000 0.881 233 N CB 1.294 39.825 38.487 0.073 0.000 1.405 233 N HN -0.098 nan 8.380 nan 0.000 0.490 234 I N 1.656 122.258 120.570 0.054 0.000 2.478 234 I HA 0.331 4.501 4.170 0.000 0.000 0.287 234 I C -0.655 175.511 176.117 0.081 0.000 1.042 234 I CA -0.621 60.706 61.300 0.046 0.000 1.067 234 I CB 1.974 39.994 38.000 0.033 0.000 1.233 234 I HN 0.454 nan 8.210 nan 0.000 0.431 235 E N 6.555 126.807 120.200 0.088 0.000 2.222 235 E HA 0.384 4.734 4.350 0.000 0.000 0.267 235 E C -0.860 175.794 176.600 0.090 0.000 0.884 235 E CA -0.940 55.506 56.400 0.077 0.000 0.764 235 E CB 2.146 31.856 29.700 0.017 0.000 1.169 235 E HN 0.476 nan 8.360 nan 0.000 0.413 236 R N 4.676 125.201 120.500 0.043 0.000 2.347 236 R HA 0.171 4.511 4.340 0.000 0.000 0.304 236 R C 0.597 176.781 176.300 -0.195 0.000 1.072 236 R CA 0.086 56.060 56.100 -0.211 0.000 0.980 236 R CB 0.464 30.645 30.300 -0.197 0.000 0.986 236 R HN 0.653 nan 8.270 nan 0.000 0.448 237 L N 4.205 125.261 121.223 -0.278 0.000 2.470 237 L HA 0.211 4.551 4.340 0.000 0.000 0.219 237 L C 0.297 177.031 176.870 -0.226 0.000 1.071 237 L CA 0.197 54.919 54.840 -0.197 0.000 0.850 237 L CB 0.162 42.100 42.059 -0.203 0.000 1.040 237 L HN 0.498 nan 8.230 nan 0.000 0.475 238 L N 0.000 121.039 121.223 -0.307 0.000 2.949 238 L HA 0.000 4.340 4.340 0.000 0.000 0.249 238 L CA 0.000 54.648 54.840 -0.319 0.000 0.813 238 L CB 0.000 41.851 42.059 -0.346 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502