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 2pd6_1_B DATA FIRST_RESID 9 DATA SEQUENCE LRSALALVTG AGSGIGRAVS VRLAGEGATV AACDLDRAAA QETVRLLXXX DATA SEQUENCE XXXXXXXXGN HAAFQADVSE ARAARCLLEQ VQACFSRPPS VVVSCAGITQ DATA SEQUENCE DEFLLHMSED DWDKVIAVNL KGTFLVTQAA AQALVSNGCR GSIINISSIV DATA SEQUENCE GKVGNVGQTN YAASKAGVIG LTQTAARELG RHGIRCNSVL PGFIATPMTQ DATA SEQUENCE KVPQKVVDKI TEMIPMGHLG DPEDVADVVA FLASEDSGYI TGTSVEVTGG DATA SEQUENCE LF 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.868 176.870 -0.003 0.000 1.165 9 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 10 R N 1.162 121.663 120.500 0.001 0.000 2.096 10 R HA -0.186 4.149 4.340 -0.008 0.000 0.240 10 R C 2.218 178.516 176.300 -0.004 0.000 1.139 10 R CA 2.592 58.694 56.100 0.003 0.000 0.952 10 R CB -0.817 29.486 30.300 0.004 0.000 0.854 10 R HN 0.707 nan 8.270 nan 0.000 0.436 11 S N 0.022 115.717 115.700 -0.009 0.000 2.402 11 S HA 0.231 4.697 4.470 -0.008 0.000 0.229 11 S C 1.222 175.805 174.600 -0.027 0.000 1.021 11 S CA 0.476 58.667 58.200 -0.014 0.000 0.974 11 S CB -0.508 62.684 63.200 -0.014 0.000 0.800 11 S HN 0.823 nan 8.310 nan 0.000 0.484 12 A N 1.557 124.357 122.820 -0.033 0.000 2.371 12 A HA 0.626 4.941 4.320 -0.008 0.000 0.257 12 A C -0.389 177.143 177.584 -0.085 0.000 1.089 12 A CA -0.540 51.465 52.037 -0.052 0.000 0.794 12 A CB 0.196 19.169 19.000 -0.045 0.000 1.029 12 A HN 0.526 nan 8.150 nan 0.000 0.488 13 L N 2.133 123.281 121.223 -0.125 0.000 2.280 13 L HA 0.687 5.023 4.340 -0.008 0.000 0.287 13 L C 0.125 176.892 176.870 -0.172 0.000 1.023 13 L CA -0.054 54.655 54.840 -0.218 0.000 0.819 13 L CB 1.030 42.901 42.059 -0.314 0.000 1.212 13 L HN 0.767 nan 8.230 nan 0.000 0.420 14 A N 5.309 128.040 122.820 -0.148 0.000 2.288 14 A HA 0.644 4.959 4.320 -0.008 0.000 0.320 14 A C -1.203 176.319 177.584 -0.102 0.000 1.217 14 A CA -0.555 51.421 52.037 -0.101 0.000 0.840 14 A CB 0.879 19.843 19.000 -0.059 0.000 1.179 14 A HN 0.734 nan 8.150 nan 0.000 0.504 15 L N 4.162 125.326 121.223 -0.099 0.000 2.264 15 L HA 0.637 4.972 4.340 -0.008 0.000 0.289 15 L C -0.893 175.947 176.870 -0.051 0.000 1.044 15 L CA -0.049 54.738 54.840 -0.087 0.000 0.807 15 L CB 1.339 43.323 42.059 -0.125 0.000 1.192 15 L HN 0.371 nan 8.230 nan 0.000 0.425 16 V N 4.125 124.028 119.914 -0.019 0.000 2.378 16 V HA 0.503 4.618 4.120 -0.008 0.000 0.288 16 V C 0.432 176.531 176.094 0.007 0.000 1.016 16 V CA -0.350 61.945 62.300 -0.008 0.000 0.840 16 V CB 1.413 33.235 31.823 -0.001 0.000 0.994 16 V HN 0.889 nan 8.190 nan 0.000 0.431 17 T N 0.810 115.363 114.554 -0.002 0.000 2.899 17 T HA 0.575 4.920 4.350 -0.008 0.000 0.284 17 T C 1.106 175.814 174.700 0.013 0.000 1.004 17 T CA 0.354 62.459 62.100 0.008 0.000 1.043 17 T CB 1.435 70.301 68.868 -0.003 0.000 1.013 17 T HN 1.947 nan 8.240 nan 0.000 0.518 18 G N 0.526 109.338 108.800 0.020 0.000 2.225 18 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.267 18 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.267 18 G C 0.881 175.793 174.900 0.020 0.000 1.024 18 G CA 0.178 45.290 45.100 0.020 0.000 0.784 18 G HN 1.520 nan 8.290 nan 0.000 0.507 19 A N -0.367 122.469 122.820 0.026 0.000 2.167 19 A HA 0.473 4.789 4.320 -0.008 0.000 0.214 19 A C 2.460 180.056 177.584 0.020 0.000 1.151 19 A CA 1.828 53.879 52.037 0.023 0.000 0.735 19 A CB -0.256 18.765 19.000 0.036 0.000 0.802 19 A HN 1.479 nan 8.150 nan 0.000 0.467 20 G N -1.338 107.476 108.800 0.023 0.000 2.744 20 G HA2 0.281 4.236 3.960 -0.008 0.000 0.211 20 G HA3 0.281 4.236 3.960 -0.008 0.000 0.211 20 G C 0.472 175.378 174.900 0.011 0.000 1.143 20 G CA 0.991 46.102 45.100 0.017 0.000 0.788 20 G HN 0.572 nan 8.290 nan 0.000 0.534 21 S N -2.700 113.007 115.700 0.011 0.000 2.570 21 S HA 0.568 5.033 4.470 -0.008 0.000 0.270 21 S C 0.614 175.218 174.600 0.008 0.000 1.149 21 S CA 0.685 58.889 58.200 0.008 0.000 0.837 21 S CB 0.907 64.111 63.200 0.008 0.000 1.124 21 S HN 1.464 nan 8.310 nan 0.000 0.465 22 G N 3.281 112.085 108.800 0.006 0.000 2.622 22 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.307 22 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.307 22 G C 0.909 175.814 174.900 0.010 0.000 1.226 22 G CA 0.634 45.739 45.100 0.008 0.000 0.997 22 G HN 0.963 nan 8.290 nan 0.000 0.551 23 I N 1.914 122.493 120.570 0.014 0.000 2.226 23 I HA -0.055 4.111 4.170 -0.008 0.000 0.245 23 I C 3.107 179.231 176.117 0.011 0.000 1.100 23 I CA 1.836 63.145 61.300 0.015 0.000 1.374 23 I CB -0.711 37.301 38.000 0.021 0.000 1.057 23 I HN 0.618 nan 8.210 nan 0.000 0.413 24 G N 0.500 109.307 108.800 0.011 0.000 2.422 24 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.218 24 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.218 24 G C 1.772 176.674 174.900 0.003 0.000 1.146 24 G CA 0.728 45.833 45.100 0.008 0.000 0.769 24 G HN 0.297 nan 8.290 nan 0.000 0.547 25 R N 0.485 120.986 120.500 0.002 0.000 2.075 25 R HA 0.091 4.426 4.340 -0.008 0.000 0.232 25 R C 2.863 179.156 176.300 -0.010 0.000 1.126 25 R CA 1.419 57.516 56.100 -0.005 0.000 0.963 25 R CB -0.408 29.890 30.300 -0.003 0.000 0.858 25 R HN 0.255 nan 8.270 nan 0.000 0.435 26 A N 0.379 123.197 122.820 -0.004 0.000 1.908 26 A HA -0.122 4.193 4.320 -0.008 0.000 0.218 26 A C 2.257 179.838 177.584 -0.005 0.000 1.181 26 A CA 1.710 53.746 52.037 -0.003 0.000 0.627 26 A CB -0.607 18.396 19.000 0.004 0.000 0.818 26 A HN 0.240 nan 8.150 nan 0.000 0.445 27 V N -0.126 119.786 119.914 -0.003 0.000 2.343 27 V HA -0.226 3.890 4.120 -0.008 0.000 0.247 27 V C 2.800 178.884 176.094 -0.016 0.000 1.051 27 V CA 2.314 64.612 62.300 -0.003 0.000 1.036 27 V CB -0.831 30.992 31.823 0.000 0.000 0.654 27 V HN 0.576 nan 8.190 nan 0.000 0.451 28 S N -0.056 115.629 115.700 -0.025 0.000 2.370 28 S HA -0.186 4.280 4.470 -0.008 0.000 0.226 28 S C 2.017 176.571 174.600 -0.077 0.000 1.033 28 S CA 1.612 59.781 58.200 -0.052 0.000 1.011 28 S CB -0.309 62.860 63.200 -0.052 0.000 0.852 28 S HN 0.391 nan 8.310 nan 0.000 0.457 29 V N 1.828 121.708 119.914 -0.057 0.000 2.343 29 V HA -0.161 3.954 4.120 -0.008 0.000 0.247 29 V C 2.525 178.598 176.094 -0.036 0.000 1.051 29 V CA 1.936 64.203 62.300 -0.055 0.000 1.036 29 V CB -0.608 31.196 31.823 -0.033 0.000 0.654 29 V HN 0.286 nan 8.190 nan 0.000 0.451 30 R N 0.388 120.876 120.500 -0.020 0.000 2.066 30 R HA -0.044 4.291 4.340 -0.008 0.000 0.232 30 R C 2.103 178.401 176.300 -0.003 0.000 1.131 30 R CA 1.691 57.788 56.100 -0.004 0.000 0.955 30 R CB -0.764 29.539 30.300 0.006 0.000 0.851 30 R HN 0.455 nan 8.270 nan 0.000 0.432 31 L N 0.024 121.241 121.223 -0.010 0.000 2.042 31 L HA -0.123 4.212 4.340 -0.008 0.000 0.210 31 L C 2.535 179.406 176.870 0.003 0.000 1.076 31 L CA 1.463 56.300 54.840 -0.006 0.000 0.749 31 L CB -0.778 41.273 42.059 -0.014 0.000 0.893 31 L HN 0.349 nan 8.230 nan 0.000 0.432 32 A N 0.532 123.340 122.820 -0.020 0.000 1.908 32 A HA -0.181 4.134 4.320 -0.008 0.000 0.218 32 A C 2.396 180.002 177.584 0.037 0.000 1.181 32 A CA 1.896 53.938 52.037 0.008 0.000 0.627 32 A CB -1.372 17.544 19.000 -0.140 0.000 0.818 32 A HN 0.464 nan 8.150 nan 0.000 0.445 33 G N -1.237 107.571 108.800 0.013 0.000 2.479 33 G HA2 -0.084 3.872 3.960 -0.008 0.000 0.220 33 G HA3 -0.084 3.872 3.960 -0.008 0.000 0.220 33 G C 1.219 176.134 174.900 0.025 0.000 1.115 33 G CA 1.132 46.244 45.100 0.020 0.000 0.757 33 G HN 0.513 nan 8.290 nan 0.000 0.560 34 E N -0.469 119.745 120.200 0.024 0.000 2.479 34 E HA 0.364 4.709 4.350 -0.008 0.000 0.193 34 E C 1.727 178.342 176.600 0.025 0.000 1.049 34 E CA 0.540 56.954 56.400 0.023 0.000 0.870 34 E CB -0.005 29.707 29.700 0.019 0.000 0.944 34 E HN 0.945 nan 8.360 nan 0.000 0.492 35 G N 0.145 108.968 108.800 0.038 0.000 2.163 35 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.213 35 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.213 35 G C 0.451 175.377 174.900 0.043 0.000 0.991 35 G CA -0.084 45.040 45.100 0.041 0.000 0.653 35 G HN 0.825 nan 8.290 nan 0.000 0.518 36 A N 0.043 122.891 122.820 0.047 0.000 2.351 36 A HA 0.719 5.034 4.320 -0.008 0.000 0.257 36 A C 0.690 178.338 177.584 0.107 0.000 1.087 36 A CA 1.030 53.089 52.037 0.037 0.000 0.798 36 A CB 0.446 19.453 19.000 0.011 0.000 1.033 36 A HN 0.722 nan 8.150 nan 0.000 0.488 37 T N 1.151 115.728 114.554 0.037 0.000 2.837 37 T HA 0.485 4.831 4.350 -0.008 0.000 0.285 37 T C -0.352 174.389 174.700 0.068 0.000 0.984 37 T CA -0.209 61.930 62.100 0.065 0.000 1.049 37 T CB 0.985 69.786 68.868 -0.111 0.000 0.947 37 T HN 0.411 nan 8.240 nan 0.000 0.472 38 V N 2.681 122.790 119.914 0.324 0.000 2.384 38 V HA 0.618 4.733 4.120 -0.008 0.000 0.287 38 V C 0.265 176.471 176.094 0.186 0.000 1.020 38 V CA -1.140 61.240 62.300 0.132 0.000 0.850 38 V CB 1.315 33.153 31.823 0.025 0.000 0.987 38 V HN 1.062 nan 8.190 nan 0.000 0.436 39 A N 4.359 127.240 122.820 0.103 0.000 2.343 39 A HA 0.745 5.060 4.320 -0.008 0.000 0.305 39 A C 0.507 178.234 177.584 0.239 0.000 1.308 39 A CA -0.101 52.121 52.037 0.308 0.000 0.949 39 A CB 0.155 19.212 19.000 0.095 0.000 1.148 39 A HN 1.230 nan 8.150 nan 0.000 0.545 40 A N 2.394 125.401 122.820 0.312 0.000 2.260 40 A HA 0.520 4.835 4.320 -0.008 0.000 0.312 40 A C -0.052 177.673 177.584 0.235 0.000 1.321 40 A CA -0.344 51.805 52.037 0.187 0.000 0.928 40 A CB -0.114 18.956 19.000 0.116 0.000 1.158 40 A HN 1.351 nan 8.150 nan 0.000 0.542 41 C N 3.105 122.503 119.300 0.163 0.000 2.382 41 C HA 0.833 5.289 4.460 -0.008 0.000 0.327 41 C C -0.824 174.220 174.990 0.091 0.000 1.250 41 C CA -0.323 58.791 59.018 0.159 0.000 1.707 41 C CB 0.574 28.377 27.740 0.105 0.000 2.272 41 C HN 0.924 nan 8.230 nan 0.000 0.506 42 D N 2.904 123.355 120.400 0.085 0.000 2.609 42 D HA 0.160 4.795 4.640 -0.008 0.000 0.239 42 D C 0.278 176.606 176.300 0.048 0.000 1.229 42 D CA -0.545 53.487 54.000 0.053 0.000 0.808 42 D CB 1.944 42.769 40.800 0.043 0.000 1.448 42 D HN 0.524 nan 8.370 nan 0.000 0.433 43 L N 1.494 122.738 121.223 0.034 0.000 2.083 43 L HA 0.001 4.336 4.340 -0.008 0.000 0.209 43 L C 0.624 177.510 176.870 0.026 0.000 1.083 43 L CA 1.700 56.558 54.840 0.029 0.000 0.752 43 L CB -0.117 41.955 42.059 0.022 0.000 0.899 43 L HN 0.350 nan 8.230 nan 0.000 0.433 44 D N -0.578 119.836 120.400 0.023 0.000 2.380 44 D HA 0.033 4.669 4.640 -0.008 0.000 0.230 44 D C 1.202 177.513 176.300 0.020 0.000 1.154 44 D CA -0.043 53.967 54.000 0.018 0.000 0.859 44 D CB 1.095 41.903 40.800 0.014 0.000 1.045 44 D HN 0.130 nan 8.370 nan 0.000 0.495 45 R N 3.056 123.565 120.500 0.016 0.000 2.081 45 R HA -0.168 4.167 4.340 -0.008 0.000 0.235 45 R C 1.875 178.177 176.300 0.003 0.000 1.131 45 R CA 1.632 57.738 56.100 0.011 0.000 0.960 45 R CB 0.018 30.320 30.300 0.003 0.000 0.856 45 R HN 0.508 nan 8.270 nan 0.000 0.436 46 A N 0.513 123.334 122.820 0.002 0.000 1.908 46 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 46 A C 2.298 179.884 177.584 0.003 0.000 1.181 46 A CA 1.817 53.853 52.037 -0.000 0.000 0.627 46 A CB -0.716 18.284 19.000 -0.000 0.000 0.818 46 A HN 0.531 nan 8.150 nan 0.000 0.445 47 A N -0.337 122.487 122.820 0.007 0.000 1.897 47 A HA 0.247 4.562 4.320 -0.008 0.000 0.215 47 A C 2.495 180.087 177.584 0.013 0.000 1.181 47 A CA 1.828 53.870 52.037 0.009 0.000 0.620 47 A CB -0.964 18.043 19.000 0.011 0.000 0.821 47 A HN 1.033 nan 8.150 nan 0.000 0.443 48 A N -1.184 121.648 122.820 0.020 0.000 1.902 48 A HA -0.017 4.298 4.320 -0.008 0.000 0.217 48 A C 2.419 180.014 177.584 0.019 0.000 1.181 48 A CA 2.628 54.683 52.037 0.030 0.000 0.623 48 A CB -1.118 17.911 19.000 0.048 0.000 0.818 48 A HN 0.811 nan 8.150 nan 0.000 0.443 49 Q N -0.690 119.113 119.800 0.005 0.000 2.079 49 Q HA -0.164 4.171 4.340 -0.008 0.000 0.200 49 Q C 1.999 178.000 176.000 0.003 0.000 0.974 49 Q CA 2.373 58.173 55.803 -0.004 0.000 0.840 49 Q CB -1.330 27.399 28.738 -0.014 0.000 0.898 49 Q HN 1.093 nan 8.270 nan 0.000 0.430 50 E N -0.771 119.431 120.200 0.003 0.000 2.106 50 E HA -0.145 4.201 4.350 -0.008 0.000 0.192 50 E C 2.246 178.847 176.600 0.002 0.000 0.984 50 E CA 1.356 57.757 56.400 0.002 0.000 0.806 50 E CB -1.617 28.084 29.700 0.001 0.000 0.750 50 E HN 0.728 nan 8.360 nan 0.000 0.458 51 T N 0.725 115.280 114.554 0.002 0.000 2.720 51 T HA -0.146 4.199 4.350 -0.008 0.000 0.268 51 T C 1.996 176.689 174.700 -0.011 0.000 1.037 51 T CA 1.675 63.772 62.100 -0.005 0.000 1.144 51 T CB -0.551 68.316 68.868 -0.001 0.000 0.864 51 T HN 0.263 nan 8.240 nan 0.000 0.444 52 V N 1.309 121.228 119.914 0.008 0.000 2.343 52 V HA -0.153 3.962 4.120 -0.008 0.000 0.247 52 V C 2.589 178.702 176.094 0.033 0.000 1.051 52 V CA 1.723 64.040 62.300 0.028 0.000 1.036 52 V CB -0.590 31.268 31.823 0.058 0.000 0.654 52 V HN 0.374 nan 8.190 nan 0.000 0.451 53 R N -0.209 120.304 120.500 0.022 0.000 2.096 53 R HA -0.122 4.213 4.340 -0.008 0.000 0.235 53 R C 2.182 178.491 176.300 0.016 0.000 1.127 53 R CA 1.480 57.593 56.100 0.022 0.000 0.968 53 R CB -0.222 30.085 30.300 0.012 0.000 0.861 53 R HN 0.453 nan 8.270 nan 0.000 0.440 54 L N 0.888 122.112 121.223 0.001 0.000 2.291 54 L HA -0.010 4.326 4.340 -0.008 0.000 0.214 54 L C 1.078 177.938 176.870 -0.017 0.000 1.120 54 L CA 0.241 55.077 54.840 -0.007 0.000 0.799 54 L CB -0.135 41.916 42.059 -0.013 0.000 0.925 54 L HN 0.171 nan 8.230 nan 0.000 0.446 68 N N 0.985 119.578 118.700 -0.178 0.000 2.868 68 N HA 0.130 4.865 4.740 -0.008 0.000 0.252 68 N C -0.271 175.272 175.510 0.055 0.000 1.130 68 N CA -0.468 52.542 53.050 -0.067 0.000 1.026 68 N CB -0.044 38.465 38.487 0.038 0.000 1.335 68 N HN 0.294 nan 8.380 nan 0.000 0.516 69 H N 0.992 120.161 119.070 0.165 0.000 2.790 69 H HA 0.452 5.003 4.556 -0.008 0.000 0.358 69 H C 0.013 175.446 175.328 0.174 0.000 1.103 69 H CA -0.142 56.017 56.048 0.186 0.000 1.426 69 H CB 1.040 30.864 29.762 0.103 0.000 1.424 69 H HN 0.671 nan 8.280 nan 0.000 0.599 70 A N 1.167 124.204 122.820 0.362 0.000 2.515 70 A HA 0.670 4.985 4.320 -0.008 0.000 0.298 70 A C -0.799 176.814 177.584 0.049 0.000 1.059 70 A CA -0.371 51.740 52.037 0.123 0.000 0.698 70 A CB 1.528 20.559 19.000 0.051 0.000 1.289 70 A HN 0.796 nan 8.150 nan 0.000 0.404 71 A N 0.919 123.623 122.820 -0.193 0.000 2.305 71 A HA 0.836 5.152 4.320 -0.008 0.000 0.322 71 A C -1.095 176.232 177.584 -0.430 0.000 1.187 71 A CA -0.253 51.703 52.037 -0.135 0.000 0.825 71 A CB 0.096 19.051 19.000 -0.076 0.000 1.164 71 A HN 0.742 nan 8.150 nan 0.000 0.498 72 F N 0.808 120.787 119.950 0.049 0.000 2.551 72 F HA 0.447 4.970 4.527 -0.006 0.000 0.316 72 F C 0.338 176.153 175.800 0.025 0.000 1.089 72 F CA -0.536 57.487 58.000 0.038 0.000 0.915 72 F CB 2.160 41.189 39.000 0.049 0.000 1.186 72 F HN 0.514 nan 8.300 nan 0.000 0.456 73 Q N 2.467 122.367 119.800 0.167 0.000 2.271 73 Q HA 0.822 5.157 4.340 -0.008 0.000 0.258 73 Q C -1.477 174.587 176.000 0.107 0.000 0.936 73 Q CA -0.542 55.324 55.803 0.105 0.000 0.909 73 Q CB 1.913 30.684 28.738 0.056 0.000 1.253 73 Q HN 0.895 nan 8.270 nan 0.000 0.440 74 A N 3.462 126.329 122.820 0.078 0.000 2.577 74 A HA 0.328 4.643 4.320 -0.008 0.000 0.297 74 A C -1.648 175.958 177.584 0.036 0.000 1.060 74 A CA -0.729 51.341 52.037 0.054 0.000 0.697 74 A CB 1.430 20.459 19.000 0.049 0.000 1.281 74 A HN 0.652 nan 8.150 nan 0.000 0.402 75 D N 2.310 122.726 120.400 0.027 0.000 2.396 75 D HA 0.309 4.944 4.640 -0.008 0.000 0.225 75 D C 1.369 177.678 176.300 0.016 0.000 1.121 75 D CA 0.213 54.225 54.000 0.021 0.000 0.853 75 D CB 1.392 42.203 40.800 0.019 0.000 1.043 75 D HN 0.712 nan 8.370 nan 0.000 0.500 76 V N 2.225 122.146 119.914 0.012 0.000 2.970 76 V HA -0.109 4.006 4.120 -0.008 0.000 0.260 76 V C 1.790 177.890 176.094 0.010 0.000 1.100 76 V CA 1.630 63.932 62.300 0.004 0.000 1.122 76 V CB -0.889 30.933 31.823 -0.002 0.000 0.721 76 V HN 0.509 nan 8.190 nan 0.000 0.483 77 S N 0.016 115.724 115.700 0.014 0.000 2.522 77 S HA 0.035 4.500 4.470 -0.008 0.000 0.227 77 S C 0.668 175.285 174.600 0.028 0.000 0.986 77 S CA 0.177 58.390 58.200 0.021 0.000 0.929 77 S CB -0.623 62.584 63.200 0.013 0.000 0.769 77 S HN 0.814 nan 8.310 nan 0.000 0.529 78 E N 0.755 120.969 120.200 0.023 0.000 2.174 78 E HA 0.593 4.938 4.350 -0.008 0.000 0.282 78 E C 0.893 177.507 176.600 0.023 0.000 0.992 78 E CA -0.046 56.369 56.400 0.025 0.000 0.803 78 E CB 1.437 31.149 29.700 0.020 0.000 1.090 78 E HN 0.310 nan 8.360 nan 0.000 0.396 79 A N 4.196 127.035 122.820 0.032 0.000 1.908 79 A HA -0.235 4.080 4.320 -0.008 0.000 0.218 79 A C 1.925 179.513 177.584 0.007 0.000 1.181 79 A CA 1.401 53.454 52.037 0.026 0.000 0.627 79 A CB -0.194 18.833 19.000 0.044 0.000 0.818 79 A HN 0.599 nan 8.150 nan 0.000 0.445 80 R N -0.620 119.887 120.500 0.012 0.000 2.092 80 R HA -0.022 4.313 4.340 -0.008 0.000 0.231 80 R C 2.387 178.690 176.300 0.004 0.000 1.119 80 R CA 1.122 57.226 56.100 0.007 0.000 0.970 80 R CB -0.401 29.906 30.300 0.011 0.000 0.864 80 R HN 0.512 nan 8.270 nan 0.000 0.440 81 A N 1.004 123.829 122.820 0.007 0.000 1.968 81 A HA 0.009 4.325 4.320 -0.008 0.000 0.217 81 A C 2.283 179.865 177.584 -0.004 0.000 1.169 81 A CA 1.366 53.408 52.037 0.009 0.000 0.638 81 A CB -0.383 18.626 19.000 0.015 0.000 0.812 81 A HN 0.365 nan 8.150 nan 0.000 0.446 82 A N -0.427 122.384 122.820 -0.015 0.000 1.968 82 A HA -0.071 4.244 4.320 -0.008 0.000 0.217 82 A C 2.232 179.783 177.584 -0.054 0.000 1.169 82 A CA 1.458 53.471 52.037 -0.040 0.000 0.638 82 A CB -0.388 18.580 19.000 -0.052 0.000 0.812 82 A HN 0.514 nan 8.150 nan 0.000 0.446 83 R N -0.906 119.568 120.500 -0.043 0.000 2.075 83 R HA -0.108 4.228 4.340 -0.008 0.000 0.226 83 R C 2.334 178.614 176.300 -0.034 0.000 1.114 83 R CA 1.467 57.540 56.100 -0.045 0.000 0.972 83 R CB -0.684 29.595 30.300 -0.034 0.000 0.869 83 R HN 0.573 nan 8.270 nan 0.000 0.437 84 C N 0.964 120.253 119.300 -0.017 0.000 2.413 84 C HA -0.111 4.345 4.460 -0.008 0.000 0.276 84 C C 2.617 177.602 174.990 -0.008 0.000 1.248 84 C CA 0.841 59.858 59.018 -0.003 0.000 1.742 84 C CB -1.183 26.565 27.740 0.013 0.000 2.017 84 C HN 0.627 nan 8.230 nan 0.000 0.481 85 L N 0.798 122.007 121.223 -0.022 0.000 1.990 85 L HA -0.114 4.221 4.340 -0.008 0.000 0.213 85 L C 2.284 179.074 176.870 -0.134 0.000 1.072 85 L CA 2.125 56.928 54.840 -0.061 0.000 0.755 85 L CB -0.951 41.067 42.059 -0.067 0.000 0.889 85 L HN 0.284 nan 8.230 nan 0.000 0.432 86 L N -0.527 120.631 121.223 -0.108 0.000 2.141 86 L HA -0.124 4.211 4.340 -0.008 0.000 0.209 86 L C 2.637 179.460 176.870 -0.079 0.000 1.094 86 L CA 1.461 56.233 54.840 -0.115 0.000 0.763 86 L CB -1.257 40.745 42.059 -0.095 0.000 0.908 86 L HN 0.447 nan 8.230 nan 0.000 0.437 87 E N -0.380 119.791 120.200 -0.049 0.000 2.106 87 E HA -0.212 4.133 4.350 -0.008 0.000 0.192 87 E C 2.053 178.655 176.600 0.002 0.000 0.984 87 E CA 0.816 57.204 56.400 -0.019 0.000 0.806 87 E CB 0.001 29.695 29.700 -0.009 0.000 0.750 87 E HN 0.599 nan 8.360 nan 0.000 0.458 88 Q N 0.368 120.175 119.800 0.011 0.000 2.084 88 Q HA -0.105 4.230 4.340 -0.008 0.000 0.202 88 Q C 2.418 178.479 176.000 0.102 0.000 0.978 88 Q CA 1.156 57.019 55.803 0.100 0.000 0.844 88 Q CB 0.004 28.869 28.738 0.213 0.000 0.898 88 Q HN 0.101 nan 8.270 nan 0.000 0.426 89 V N 1.139 120.974 119.914 -0.133 0.000 2.261 89 V HA -0.301 3.814 4.120 -0.008 0.000 0.246 89 V C 2.159 178.347 176.094 0.157 0.000 1.047 89 V CA 1.957 64.191 62.300 -0.110 0.000 1.015 89 V CB -0.577 31.061 31.823 -0.308 0.000 0.642 89 V HN 0.390 nan 8.190 nan 0.000 0.446 90 Q N -0.280 119.555 119.800 0.059 0.000 2.124 90 Q HA -0.175 4.160 4.340 -0.008 0.000 0.202 90 Q C 2.396 178.439 176.000 0.073 0.000 0.977 90 Q CA 1.723 57.570 55.803 0.073 0.000 0.850 90 Q CB -0.424 28.326 28.738 0.021 0.000 0.901 90 Q HN 0.682 nan 8.270 nan 0.000 0.429 91 A N 0.264 123.114 122.820 0.050 0.000 1.933 91 A HA -0.213 4.102 4.320 -0.008 0.000 0.218 91 A C 2.274 179.858 177.584 -0.000 0.000 1.175 91 A CA 1.416 53.470 52.037 0.029 0.000 0.628 91 A CB -1.071 17.947 19.000 0.030 0.000 0.814 91 A HN 0.581 nan 8.150 nan 0.000 0.444 92 C N -2.100 117.194 119.300 -0.010 0.000 2.457 92 C HA 0.124 4.580 4.460 -0.008 0.000 0.278 92 C C 2.030 176.787 174.990 -0.388 0.000 1.309 92 C CA 0.985 59.871 59.018 -0.221 0.000 1.735 92 C CB -1.172 26.417 27.740 -0.250 0.000 1.992 92 C HN 0.541 nan 8.230 nan 0.000 0.493 93 F N 0.889 120.876 119.950 0.063 0.000 2.682 93 F HA 0.260 4.781 4.527 -0.009 0.000 0.308 93 F C 1.730 177.539 175.800 0.015 0.000 1.093 93 F CA 0.746 58.768 58.000 0.037 0.000 1.244 93 F CB -0.218 38.803 39.000 0.036 0.000 1.052 93 F HN 0.112 nan 8.300 nan 0.000 0.573 94 S N -0.407 115.377 115.700 0.141 0.000 3.270 94 S HA -0.200 4.265 4.470 -0.008 0.000 0.293 94 S C 0.359 175.006 174.600 0.078 0.000 1.278 94 S CA 0.955 59.204 58.200 0.082 0.000 1.038 94 S CB -2.107 61.128 63.200 0.059 0.000 1.218 94 S HN 0.760 nan 8.310 nan 0.000 0.659 95 R N 0.184 120.746 120.500 0.103 0.000 2.643 95 R HA 0.773 5.108 4.340 -0.008 0.000 0.269 95 R C -3.535 172.787 176.300 0.036 0.000 1.037 95 R CA -1.474 54.658 56.100 0.054 0.000 0.894 95 R CB 0.172 30.497 30.300 0.042 0.000 1.238 95 R HN 0.152 nan 8.270 nan 0.000 0.459 96 P HA 0.313 nan 4.420 nan 0.000 0.274 96 P C -2.673 174.590 177.300 -0.061 0.000 1.231 96 P CA -1.388 61.693 63.100 -0.033 0.000 0.790 96 P CB 0.801 32.476 31.700 -0.040 0.000 0.951 97 P HA 0.040 nan 4.420 nan 0.000 0.271 97 P C 0.724 177.971 177.300 -0.089 0.000 1.220 97 P CA 0.078 63.108 63.100 -0.117 0.000 0.768 97 P CB 0.439 32.059 31.700 -0.133 0.000 0.848 98 S N 1.653 117.302 115.700 -0.083 0.000 2.503 98 S HA 0.122 4.587 4.470 -0.008 0.000 0.217 98 S C 0.602 175.164 174.600 -0.063 0.000 0.999 98 S CA -0.006 58.155 58.200 -0.064 0.000 0.914 98 S CB -0.043 63.124 63.200 -0.055 0.000 0.782 98 S HN 0.256 nan 8.310 nan 0.000 0.520 99 V N 2.052 121.924 119.914 -0.070 0.000 2.487 99 V HA 0.600 4.715 4.120 -0.008 0.000 0.298 99 V C -0.897 175.157 176.094 -0.067 0.000 1.028 99 V CA -0.661 61.601 62.300 -0.063 0.000 0.860 99 V CB 1.693 33.483 31.823 -0.056 0.000 0.991 99 V HN 0.235 nan 8.190 nan 0.000 0.427 100 V N 5.514 125.392 119.914 -0.060 0.000 2.525 100 V HA 0.520 4.635 4.120 -0.008 0.000 0.299 100 V C -0.558 175.508 176.094 -0.047 0.000 1.034 100 V CA -0.572 61.691 62.300 -0.061 0.000 0.863 100 V CB 2.151 33.932 31.823 -0.070 0.000 0.999 100 V HN 0.600 nan 8.190 nan 0.000 0.423 101 V N 3.150 123.041 119.914 -0.039 0.000 2.376 101 V HA 0.403 4.519 4.120 -0.008 0.000 0.287 101 V C 0.267 176.347 176.094 -0.023 0.000 1.015 101 V CA -0.349 61.935 62.300 -0.026 0.000 0.834 101 V CB 1.782 33.594 31.823 -0.018 0.000 1.001 101 V HN 0.818 nan 8.190 nan 0.000 0.428 102 S N 2.995 118.682 115.700 -0.022 0.000 2.473 102 S HA 0.183 4.649 4.470 -0.008 0.000 0.312 102 S C 0.668 175.262 174.600 -0.010 0.000 1.087 102 S CA -0.436 57.752 58.200 -0.019 0.000 1.077 102 S CB 0.171 63.356 63.200 -0.024 0.000 1.065 102 S HN 0.904 nan 8.310 nan 0.000 0.510 103 C N 2.248 121.546 119.300 -0.003 0.000 3.038 103 C HA 0.450 4.905 4.460 -0.008 0.000 0.279 103 C C 1.504 176.502 174.990 0.012 0.000 1.276 103 C CA -0.816 58.206 59.018 0.007 0.000 1.697 103 C CB -1.493 26.253 27.740 0.010 0.000 2.032 103 C HN 0.849 nan 8.230 nan 0.000 0.636 104 A N 1.142 123.966 122.820 0.008 0.000 2.454 104 A HA 0.577 4.892 4.320 -0.008 0.000 0.260 104 A C 0.488 178.081 177.584 0.014 0.000 1.106 104 A CA 0.860 52.904 52.037 0.012 0.000 0.780 104 A CB -0.244 18.761 19.000 0.009 0.000 1.044 104 A HN 0.736 nan 8.150 nan 0.000 0.498 105 G N 0.908 109.725 108.800 0.028 0.000 2.616 105 G HA2 0.578 4.533 3.960 -0.008 0.000 0.294 105 G HA3 0.578 4.533 3.960 -0.008 0.000 0.294 105 G C -0.948 173.994 174.900 0.070 0.000 1.489 105 G CA -0.039 45.091 45.100 0.049 0.000 0.836 105 G HN 1.551 nan 8.290 nan 0.000 0.527 106 I N -1.643 118.986 120.570 0.099 0.000 3.095 106 I HA 0.937 5.102 4.170 -0.008 0.000 0.310 106 I C -0.358 175.835 176.117 0.126 0.000 1.196 106 I CA -1.159 60.188 61.300 0.078 0.000 0.985 106 I CB 2.533 40.554 38.000 0.035 0.000 1.250 106 I HN 0.672 nan 8.210 nan 0.000 0.446 107 T N -0.357 114.206 114.554 0.015 0.000 2.863 107 T HA 0.543 4.888 4.350 -0.008 0.000 0.285 107 T C -0.692 173.988 174.700 -0.033 0.000 1.009 107 T CA -0.702 61.371 62.100 -0.045 0.000 0.989 107 T CB 1.853 70.573 68.868 -0.247 0.000 1.004 107 T HN 0.740 nan 8.240 nan 0.000 0.455 108 Q N 2.083 121.873 119.800 -0.017 0.000 3.090 108 Q HA 0.266 4.602 4.340 -0.008 0.000 0.241 108 Q C -1.454 174.536 176.000 -0.016 0.000 0.958 108 Q CA -0.675 55.120 55.803 -0.015 0.000 0.715 108 Q CB 0.304 29.048 28.738 0.009 0.000 1.298 108 Q HN 0.892 nan 8.270 nan 0.000 0.468 109 D N 2.267 122.631 120.400 -0.059 0.000 2.389 109 D HA 0.478 5.113 4.640 -0.008 0.000 0.247 109 D C 0.255 176.504 176.300 -0.084 0.000 1.128 109 D CA 0.565 54.514 54.000 -0.084 0.000 0.884 109 D CB 1.224 41.939 40.800 -0.141 0.000 1.194 109 D HN 0.565 nan 8.370 nan 0.000 0.441 110 E N 0.942 121.094 120.200 -0.080 0.000 2.388 110 E HA 0.246 4.591 4.350 -0.008 0.000 0.281 110 E C -1.521 175.055 176.600 -0.039 0.000 1.046 110 E CA -0.639 55.711 56.400 -0.084 0.000 0.825 110 E CB 0.447 30.173 29.700 0.043 0.000 1.243 110 E HN 0.196 nan 8.360 nan 0.000 0.438 111 F N 3.357 123.379 119.950 0.120 0.000 2.602 111 F HA 0.035 4.557 4.527 -0.008 0.000 0.367 111 F C 1.818 177.683 175.800 0.109 0.000 1.126 111 F CA -0.121 57.956 58.000 0.128 0.000 1.321 111 F CB 0.461 39.575 39.000 0.189 0.000 1.094 111 F HN 0.583 nan 8.300 nan 0.000 0.594 112 L N 3.753 125.150 121.223 0.290 0.000 2.089 112 L HA -0.247 4.088 4.340 -0.008 0.000 0.213 112 L C 1.759 178.667 176.870 0.065 0.000 1.079 112 L CA 1.831 56.759 54.840 0.148 0.000 0.758 112 L CB -0.631 41.488 42.059 0.100 0.000 0.891 112 L HN 0.685 nan 8.230 nan 0.000 0.433 113 L N -1.290 119.937 121.223 0.008 0.000 2.362 113 L HA -0.147 4.188 4.340 -0.008 0.000 0.219 113 L C 1.556 178.225 176.870 -0.335 0.000 1.134 113 L CA 0.673 55.385 54.840 -0.214 0.000 0.807 113 L CB -0.554 41.275 42.059 -0.383 0.000 0.927 113 L HN 0.465 nan 8.230 nan 0.000 0.447 114 H N -2.110 117.030 119.070 0.116 0.000 2.923 114 H HA 0.229 4.781 4.556 -0.008 0.000 0.268 114 H C 0.381 175.761 175.328 0.086 0.000 1.148 114 H CA -0.257 55.849 56.048 0.098 0.000 1.146 114 H CB 0.581 30.419 29.762 0.127 0.000 1.607 114 H HN 0.225 nan 8.280 nan 0.000 0.566 115 M N 2.944 122.645 119.600 0.167 0.000 2.188 115 M HA 0.125 4.601 4.480 -0.008 0.000 0.354 115 M C 0.528 176.899 176.300 0.118 0.000 1.342 115 M CA -0.288 55.102 55.300 0.149 0.000 1.117 115 M CB 0.490 33.188 32.600 0.163 0.000 1.670 115 M HN 0.110 nan 8.290 nan 0.000 0.466 116 S N 2.992 118.764 115.700 0.119 0.000 2.614 116 S HA 0.103 4.568 4.470 -0.008 0.000 0.265 116 S C 0.786 175.460 174.600 0.123 0.000 1.303 116 S CA -0.435 57.824 58.200 0.099 0.000 1.000 116 S CB 1.224 64.475 63.200 0.085 0.000 0.935 116 S HN 0.914 nan 8.310 nan 0.000 0.551 117 E N 1.230 121.487 120.200 0.096 0.000 2.110 117 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 117 E C 2.117 178.821 176.600 0.173 0.000 0.988 117 E CA 1.554 58.027 56.400 0.122 0.000 0.804 117 E CB -0.788 28.955 29.700 0.071 0.000 0.745 117 E HN 0.933 nan 8.360 nan 0.000 0.458 118 D N 0.836 121.308 120.400 0.121 0.000 2.144 118 D HA -0.198 4.437 4.640 -0.008 0.000 0.199 118 D C 1.691 178.058 176.300 0.111 0.000 0.984 118 D CA 1.422 55.483 54.000 0.103 0.000 0.834 118 D CB -0.601 40.241 40.800 0.069 0.000 0.955 118 D HN 0.139 nan 8.370 nan 0.000 0.465 119 D N -1.058 119.419 120.400 0.127 0.000 2.117 119 D HA -0.104 4.532 4.640 -0.008 0.000 0.198 119 D C 1.823 178.209 176.300 0.144 0.000 0.982 119 D CA 0.701 54.770 54.000 0.114 0.000 0.828 119 D CB -0.548 40.322 40.800 0.117 0.000 0.967 119 D HN 0.763 nan 8.370 nan 0.000 0.464 120 W N 2.059 123.377 121.300 0.031 0.000 2.378 120 W HA -0.166 4.483 4.660 -0.018 0.000 0.313 120 W C 1.259 177.794 176.519 0.026 0.000 1.197 120 W CA 1.163 58.527 57.345 0.030 0.000 1.304 120 W CB -0.262 29.214 29.460 0.026 0.000 1.148 120 W HN -0.114 nan 8.180 nan 0.000 0.494 121 D N 0.476 120.977 120.400 0.169 0.000 2.104 121 D HA -0.174 4.461 4.640 -0.008 0.000 0.194 121 D C 2.260 178.527 176.300 -0.056 0.000 0.994 121 D CA 2.113 56.151 54.000 0.064 0.000 0.830 121 D CB -0.553 40.338 40.800 0.151 0.000 0.959 121 D HN -0.010 nan 8.370 nan 0.000 0.452 122 K N 0.131 120.517 120.400 -0.023 0.000 2.026 122 K HA -0.074 4.241 4.320 -0.008 0.000 0.208 122 K C 2.312 178.869 176.600 -0.073 0.000 1.048 122 K CA 0.725 56.995 56.287 -0.029 0.000 0.929 122 K CB -0.848 31.651 32.500 -0.001 0.000 0.713 122 K HN 0.078 nan 8.250 nan 0.000 0.439 123 V N 1.290 121.135 119.914 -0.114 0.000 2.343 123 V HA -0.203 3.912 4.120 -0.008 0.000 0.247 123 V C 2.348 178.309 176.094 -0.222 0.000 1.051 123 V CA 1.744 63.963 62.300 -0.136 0.000 1.036 123 V CB -0.440 31.310 31.823 -0.121 0.000 0.654 123 V HN 0.386 nan 8.190 nan 0.000 0.451 124 I N 0.558 120.907 120.570 -0.369 0.000 2.252 124 I HA -0.193 3.973 4.170 -0.008 0.000 0.245 124 I C 2.714 178.726 176.117 -0.175 0.000 1.102 124 I CA 1.912 62.996 61.300 -0.361 0.000 1.385 124 I CB -1.565 36.126 38.000 -0.514 0.000 1.064 124 I HN 0.313 nan 8.210 nan 0.000 0.414 125 A N 0.582 123.330 122.820 -0.121 0.000 1.902 125 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 125 A C 2.535 180.099 177.584 -0.033 0.000 1.181 125 A CA 1.935 53.942 52.037 -0.050 0.000 0.623 125 A CB -0.857 18.129 19.000 -0.023 0.000 0.818 125 A HN 0.249 nan 8.150 nan 0.000 0.443 126 V N 0.537 120.426 119.914 -0.041 0.000 2.302 126 V HA -0.171 3.944 4.120 -0.008 0.000 0.243 126 V C 2.203 178.279 176.094 -0.030 0.000 1.036 126 V CA 2.048 64.334 62.300 -0.023 0.000 1.020 126 V CB -0.938 30.878 31.823 -0.013 0.000 0.657 126 V HN 0.526 nan 8.190 nan 0.000 0.453 127 N N -0.181 118.484 118.700 -0.059 0.000 2.250 127 N HA -0.039 4.696 4.740 -0.008 0.000 0.181 127 N C 1.453 176.918 175.510 -0.075 0.000 1.017 127 N CA 1.077 54.081 53.050 -0.077 0.000 0.866 127 N CB -0.133 38.273 38.487 -0.134 0.000 0.985 127 N HN 0.372 nan 8.380 nan 0.000 0.429 128 L N 0.578 121.753 121.223 -0.080 0.000 2.356 128 L HA 0.240 4.576 4.340 -0.008 0.000 0.193 128 L C 1.952 178.831 176.870 0.016 0.000 1.087 128 L CA 1.316 56.123 54.840 -0.056 0.000 0.817 128 L CB -0.611 41.386 42.059 -0.103 0.000 1.035 128 L HN -0.123 nan 8.230 nan 0.000 0.482 129 K N -0.539 119.867 120.400 0.011 0.000 2.057 129 K HA -0.089 4.227 4.320 -0.008 0.000 0.207 129 K C 1.916 178.597 176.600 0.135 0.000 1.049 129 K CA 1.457 57.798 56.287 0.091 0.000 0.931 129 K CB -0.603 31.927 32.500 0.050 0.000 0.714 129 K HN 0.457 nan 8.250 nan 0.000 0.440 130 G N -0.050 108.784 108.800 0.056 0.000 2.446 130 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.217 130 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.217 130 G C 1.434 176.348 174.900 0.024 0.000 1.168 130 G CA 1.460 46.580 45.100 0.033 0.000 0.771 130 G HN 0.350 nan 8.290 nan 0.000 0.551 131 T N 0.732 115.302 114.554 0.027 0.000 2.788 131 T HA -0.119 4.226 4.350 -0.008 0.000 0.268 131 T C 1.896 176.621 174.700 0.041 0.000 1.044 131 T CA 1.177 63.287 62.100 0.016 0.000 1.139 131 T CB -0.268 68.603 68.868 0.006 0.000 0.867 131 T HN 0.290 nan 8.240 nan 0.000 0.454 132 F N 1.858 121.785 119.950 -0.039 0.000 2.095 132 F HA -0.045 4.486 4.527 0.007 0.000 0.298 132 F C 1.846 177.628 175.800 -0.029 0.000 1.104 132 F CA 1.216 59.197 58.000 -0.032 0.000 1.232 132 F CB -0.592 38.391 39.000 -0.029 0.000 0.987 132 F HN 0.053 nan 8.300 nan 0.000 0.475 133 L N -0.567 120.508 121.223 -0.248 0.000 2.093 133 L HA -0.181 4.154 4.340 -0.008 0.000 0.208 133 L C 2.359 179.058 176.870 -0.285 0.000 1.085 133 L CA 0.877 55.501 54.840 -0.361 0.000 0.755 133 L CB -0.725 41.285 42.059 -0.083 0.000 0.904 133 L HN 0.066 nan 8.230 nan 0.000 0.435 134 V N -0.908 118.901 119.914 -0.175 0.000 2.379 134 V HA -0.217 3.898 4.120 -0.008 0.000 0.245 134 V C 2.524 178.525 176.094 -0.155 0.000 1.044 134 V CA 2.067 64.285 62.300 -0.136 0.000 1.036 134 V CB -0.459 31.314 31.823 -0.084 0.000 0.664 134 V HN 0.443 nan 8.190 nan 0.000 0.453 135 T N -0.492 113.965 114.554 -0.161 0.000 2.684 135 T HA -0.321 4.025 4.350 -0.008 0.000 0.267 135 T C 1.894 176.476 174.700 -0.197 0.000 1.036 135 T CA 2.144 64.157 62.100 -0.145 0.000 1.148 135 T CB -0.244 68.565 68.868 -0.099 0.000 0.863 135 T HN 0.527 nan 8.240 nan 0.000 0.436 136 Q N 0.428 120.025 119.800 -0.339 0.000 2.050 136 Q HA -0.111 4.224 4.340 -0.008 0.000 0.202 136 Q C 2.516 178.376 176.000 -0.234 0.000 0.980 136 Q CA 1.565 57.159 55.803 -0.349 0.000 0.840 136 Q CB -0.295 28.067 28.738 -0.626 0.000 0.898 136 Q HN 0.545 nan 8.270 nan 0.000 0.424 137 A N 0.584 123.271 122.820 -0.221 0.000 1.930 137 A HA -0.077 4.238 4.320 -0.008 0.000 0.217 137 A C 2.244 179.751 177.584 -0.129 0.000 1.175 137 A CA 1.582 53.526 52.037 -0.155 0.000 0.627 137 A CB -0.861 18.058 19.000 -0.136 0.000 0.815 137 A HN 0.551 nan 8.150 nan 0.000 0.443 138 A N -0.104 122.639 122.820 -0.129 0.000 1.902 138 A HA 0.181 4.497 4.320 -0.008 0.000 0.217 138 A C 2.498 180.021 177.584 -0.101 0.000 1.181 138 A CA 2.022 53.994 52.037 -0.108 0.000 0.623 138 A CB -0.978 17.961 19.000 -0.101 0.000 0.818 138 A HN 1.010 nan 8.150 nan 0.000 0.443 139 A N -0.727 122.026 122.820 -0.111 0.000 1.898 139 A HA -0.200 4.116 4.320 -0.008 0.000 0.216 139 A C 2.121 179.630 177.584 -0.126 0.000 1.181 139 A CA 1.662 53.634 52.037 -0.110 0.000 0.620 139 A CB -0.586 18.349 19.000 -0.108 0.000 0.819 139 A HN 0.638 nan 8.150 nan 0.000 0.442 140 Q N -0.629 119.096 119.800 -0.124 0.000 2.084 140 Q HA -0.122 4.213 4.340 -0.008 0.000 0.202 140 Q C 2.413 178.354 176.000 -0.098 0.000 0.978 140 Q CA 1.507 57.240 55.803 -0.116 0.000 0.844 140 Q CB -0.391 28.286 28.738 -0.102 0.000 0.898 140 Q HN 0.692 nan 8.270 nan 0.000 0.426 141 A N 0.596 123.363 122.820 -0.088 0.000 1.898 141 A HA -0.138 4.177 4.320 -0.008 0.000 0.216 141 A C 2.040 179.585 177.584 -0.065 0.000 1.181 141 A CA 1.020 53.016 52.037 -0.070 0.000 0.620 141 A CB -0.576 18.383 19.000 -0.068 0.000 0.819 141 A HN 0.276 nan 8.150 nan 0.000 0.442 142 L N -0.644 120.536 121.223 -0.073 0.000 2.027 142 L HA -0.137 4.198 4.340 -0.008 0.000 0.206 142 L C 2.534 179.366 176.870 -0.064 0.000 1.074 142 L CA 1.031 55.835 54.840 -0.061 0.000 0.745 142 L CB -0.485 41.539 42.059 -0.059 0.000 0.898 142 L HN 0.244 nan 8.230 nan 0.000 0.433 143 V N -0.274 119.576 119.914 -0.106 0.000 2.358 143 V HA -0.242 3.873 4.120 -0.008 0.000 0.246 143 V C 2.614 178.656 176.094 -0.086 0.000 1.047 143 V CA 1.943 64.159 62.300 -0.140 0.000 1.035 143 V CB -0.588 31.045 31.823 -0.317 0.000 0.658 143 V HN 0.612 nan 8.190 nan 0.000 0.452 144 S N 0.260 115.913 115.700 -0.078 0.000 2.442 144 S HA -0.129 4.336 4.470 -0.008 0.000 0.236 144 S C 1.474 176.057 174.600 -0.030 0.000 1.007 144 S CA 1.318 59.488 58.200 -0.049 0.000 0.965 144 S CB -0.417 62.755 63.200 -0.046 0.000 0.773 144 S HN 0.661 nan 8.310 nan 0.000 0.504 145 N N 1.026 119.708 118.700 -0.030 0.000 2.236 145 N HA 0.198 4.933 4.740 -0.008 0.000 0.196 145 N C 1.013 176.517 175.510 -0.009 0.000 1.114 145 N CA 0.675 53.715 53.050 -0.017 0.000 0.859 145 N CB 0.654 39.131 38.487 -0.018 0.000 0.982 145 N HN 0.629 nan 8.380 nan 0.000 0.493 146 G N 1.204 110.000 108.800 -0.007 0.000 2.198 146 G HA2 -0.264 3.692 3.960 -0.008 0.000 0.257 146 G HA3 -0.264 3.692 3.960 -0.008 0.000 0.257 146 G C -0.026 174.878 174.900 0.007 0.000 1.042 146 G CA 0.109 45.214 45.100 0.008 0.000 0.791 146 G HN 0.353 nan 8.290 nan 0.000 0.502 147 C N -0.152 119.146 119.300 -0.002 0.000 2.435 147 C HA 0.769 5.224 4.460 -0.008 0.000 0.333 147 C C 0.992 175.981 174.990 -0.003 0.000 1.202 147 C CA -1.139 57.876 59.018 -0.006 0.000 1.830 147 C CB 1.297 29.027 27.740 -0.017 0.000 2.326 147 C HN 0.601 nan 8.230 nan 0.000 0.507 148 R N 0.784 121.282 120.500 -0.004 0.000 2.531 148 R HA 0.645 4.981 4.340 -0.008 0.000 0.273 148 R C 0.407 176.695 176.300 -0.019 0.000 1.070 148 R CA 0.148 56.245 56.100 -0.004 0.000 1.112 148 R CB 0.932 31.229 30.300 -0.004 0.000 1.049 148 R HN 1.011 nan 8.270 nan 0.000 0.508 149 G N -0.730 108.056 108.800 -0.022 0.000 2.606 149 G HA2 0.354 4.309 3.960 -0.008 0.000 0.300 149 G HA3 0.354 4.309 3.960 -0.008 0.000 0.300 149 G C -1.642 173.235 174.900 -0.039 0.000 1.360 149 G CA -0.386 44.692 45.100 -0.035 0.000 0.783 149 G HN 0.403 nan 8.290 nan 0.000 0.484 150 S N -0.552 115.119 115.700 -0.047 0.000 2.733 150 S HA 0.629 5.094 4.470 -0.008 0.000 0.294 150 S C -0.842 173.728 174.600 -0.049 0.000 1.149 150 S CA -0.603 57.566 58.200 -0.051 0.000 1.034 150 S CB 0.388 63.550 63.200 -0.063 0.000 1.015 150 S HN 0.516 nan 8.310 nan 0.000 0.486 151 I N 5.540 126.083 120.570 -0.045 0.000 2.354 151 I HA 0.505 4.671 4.170 -0.008 0.000 0.292 151 I C -0.680 175.416 176.117 -0.035 0.000 0.989 151 I CA -0.607 60.667 61.300 -0.043 0.000 1.188 151 I CB 1.515 39.488 38.000 -0.044 0.000 1.342 151 I HN 0.525 nan 8.210 nan 0.000 0.457 152 I N 6.287 126.839 120.570 -0.031 0.000 2.439 152 I HA 0.326 4.492 4.170 -0.008 0.000 0.285 152 I C -0.724 175.383 176.117 -0.017 0.000 1.021 152 I CA -0.551 60.737 61.300 -0.020 0.000 1.091 152 I CB 1.263 39.255 38.000 -0.014 0.000 1.242 152 I HN 0.487 nan 8.210 nan 0.000 0.439 153 N N 7.037 125.729 118.700 -0.014 0.000 2.408 153 N HA 0.446 5.181 4.740 -0.008 0.000 0.280 153 N C -0.672 174.831 175.510 -0.012 0.000 1.002 153 N CA -0.542 52.498 53.050 -0.016 0.000 0.907 153 N CB 2.334 40.810 38.487 -0.017 0.000 1.161 153 N HN 0.370 nan 8.380 nan 0.000 0.488 154 I N 1.185 121.748 120.570 -0.011 0.000 2.301 154 I HA 0.145 4.310 4.170 -0.008 0.000 0.292 154 I C 1.363 177.465 176.117 -0.025 0.000 1.046 154 I CA 0.089 61.386 61.300 -0.006 0.000 1.282 154 I CB 0.227 38.231 38.000 0.007 0.000 1.409 154 I HN 0.413 nan 8.210 nan 0.000 0.484 155 S N 4.935 120.616 115.700 -0.032 0.000 3.161 155 S HA 0.563 5.028 4.470 -0.008 0.000 0.214 155 S C 0.259 174.826 174.600 -0.055 0.000 1.105 155 S CA -0.066 58.092 58.200 -0.070 0.000 1.369 155 S CB 1.057 64.219 63.200 -0.063 0.000 0.959 155 S HN 0.709 nan 8.310 nan 0.000 0.572 156 S N -1.313 114.357 115.700 -0.049 0.000 2.565 156 S HA 0.375 4.840 4.470 -0.008 0.000 0.274 156 S C 0.113 174.726 174.600 0.022 0.000 1.144 156 S CA -0.411 57.801 58.200 0.019 0.000 0.849 156 S CB 0.823 64.075 63.200 0.087 0.000 1.103 156 S HN 0.587 nan 8.310 nan 0.000 0.455 157 I N 4.198 124.795 120.570 0.046 0.000 2.335 157 I HA -0.080 4.085 4.170 -0.008 0.000 0.251 157 I C 2.287 178.432 176.117 0.047 0.000 1.129 157 I CA 2.337 63.659 61.300 0.036 0.000 1.402 157 I CB -0.211 37.808 38.000 0.032 0.000 1.069 157 I HN 0.713 nan 8.210 nan 0.000 0.424 158 V N -1.044 118.922 119.914 0.087 0.000 2.720 158 V HA -0.089 4.026 4.120 -0.008 0.000 0.256 158 V C 2.313 178.439 176.094 0.053 0.000 1.082 158 V CA 1.720 64.082 62.300 0.104 0.000 1.101 158 V CB -2.124 29.831 31.823 0.220 0.000 0.693 158 V HN 0.408 nan 8.190 nan 0.000 0.479 159 G N -0.519 108.280 108.800 -0.001 0.000 2.509 159 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.218 159 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.218 159 G C 1.640 176.536 174.900 -0.007 0.000 1.124 159 G CA 0.723 45.803 45.100 -0.033 0.000 0.776 159 G HN 0.546 nan 8.290 nan 0.000 0.547 160 K N -0.411 119.993 120.400 0.007 0.000 2.202 160 K HA 0.114 4.429 4.320 -0.008 0.000 0.201 160 K C 2.223 178.835 176.600 0.019 0.000 1.051 160 K CA 1.154 57.447 56.287 0.011 0.000 0.977 160 K CB 0.376 32.882 32.500 0.010 0.000 0.792 160 K HN 0.358 nan 8.250 nan 0.000 0.469 161 V N -3.605 116.325 119.914 0.028 0.000 3.548 161 V HA 0.380 4.496 4.120 -0.008 0.000 0.279 161 V C 0.538 176.658 176.094 0.044 0.000 1.446 161 V CA 0.214 62.533 62.300 0.032 0.000 1.023 161 V CB 0.096 31.937 31.823 0.029 0.000 0.820 161 V HN 0.311 nan 8.190 nan 0.000 0.438 162 G N 1.165 109.998 108.800 0.055 0.000 2.829 162 G HA2 -0.028 3.928 3.960 -0.008 0.000 0.628 162 G HA3 -0.028 3.928 3.960 -0.008 0.000 0.628 162 G C -0.783 174.164 174.900 0.079 0.000 1.412 162 G CA 0.158 45.302 45.100 0.073 0.000 0.864 162 G HN 1.206 nan 8.290 nan 0.000 0.544 163 N N -1.606 117.148 118.700 0.091 0.000 2.635 163 N HA 0.422 5.158 4.740 -0.008 0.000 0.260 163 N C -0.218 175.342 175.510 0.083 0.000 1.078 163 N CA 0.006 53.103 53.050 0.078 0.000 1.012 163 N CB 1.877 40.406 38.487 0.069 0.000 1.677 163 N HN 0.985 nan 8.380 nan 0.000 0.514 164 V N 2.483 122.450 119.914 0.089 0.000 2.644 164 V HA 0.280 4.396 4.120 -0.008 0.000 0.305 164 V C 1.710 177.842 176.094 0.063 0.000 1.053 164 V CA 1.688 64.067 62.300 0.133 0.000 1.186 164 V CB 0.380 32.309 31.823 0.177 0.000 0.895 164 V HN 1.035 nan 8.190 nan 0.000 0.490 165 G N 3.815 112.650 108.800 0.058 0.000 2.179 165 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.260 165 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.260 165 G C 0.264 175.136 174.900 -0.047 0.000 0.977 165 G CA 0.400 45.416 45.100 -0.141 0.000 0.641 165 G HN 0.754 nan 8.290 nan 0.000 0.533 166 Q N -0.278 119.549 119.800 0.045 0.000 2.366 166 Q HA 0.282 4.618 4.340 -0.008 0.000 0.356 166 Q C 1.362 177.457 176.000 0.159 0.000 0.866 166 Q CA 0.281 56.136 55.803 0.087 0.000 1.109 166 Q CB 0.599 29.381 28.738 0.074 0.000 1.361 166 Q HN 0.272 nan 8.270 nan 0.000 0.404 167 T N 1.785 116.443 114.554 0.173 0.000 2.665 167 T HA -0.182 4.163 4.350 -0.008 0.000 0.268 167 T C 1.732 176.593 174.700 0.270 0.000 1.035 167 T CA 2.251 64.487 62.100 0.226 0.000 1.151 167 T CB -0.046 68.972 68.868 0.249 0.000 0.862 167 T HN 0.557 nan 8.240 nan 0.000 0.438 168 N N 0.601 119.444 118.700 0.239 0.000 2.106 168 N HA -0.125 4.610 4.740 -0.008 0.000 0.188 168 N C 1.722 177.186 175.510 -0.076 0.000 1.029 168 N CA 1.450 54.495 53.050 -0.009 0.000 0.848 168 N CB -1.201 37.273 38.487 -0.021 0.000 1.007 168 N HN 0.491 nan 8.380 nan 0.000 0.423 169 Y N 1.226 121.478 120.300 -0.080 0.000 2.145 169 Y HA -0.021 4.526 4.550 -0.006 0.000 0.286 169 Y C 2.656 178.525 175.900 -0.053 0.000 1.145 169 Y CA 2.017 60.072 58.100 -0.076 0.000 1.148 169 Y CB -0.613 37.821 38.460 -0.043 0.000 0.981 169 Y HN 0.196 nan 8.280 nan 0.000 0.507 170 A N 0.368 123.244 122.820 0.094 0.000 1.877 170 A HA -0.140 4.175 4.320 -0.008 0.000 0.216 170 A C 2.439 180.004 177.584 -0.032 0.000 1.186 170 A CA 1.990 54.045 52.037 0.030 0.000 0.620 170 A CB -1.564 17.496 19.000 0.101 0.000 0.822 170 A HN 0.593 nan 8.150 nan 0.000 0.443 171 A N 0.381 123.201 122.820 0.000 0.000 1.883 171 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 171 A C 2.562 180.079 177.584 -0.111 0.000 1.186 171 A CA 2.733 54.767 52.037 -0.005 0.000 0.624 171 A CB -1.098 17.951 19.000 0.081 0.000 0.822 171 A HN 1.086 nan 8.150 nan 0.000 0.444 172 S N -0.810 114.761 115.700 -0.214 0.000 2.383 172 S HA -0.122 4.344 4.470 -0.008 0.000 0.227 172 S C 1.833 176.298 174.600 -0.225 0.000 1.026 172 S CA 1.375 59.430 58.200 -0.241 0.000 0.981 172 S CB -0.172 62.854 63.200 -0.291 0.000 0.818 172 S HN 0.419 nan 8.310 nan 0.000 0.472 173 K N 1.781 122.010 120.400 -0.286 0.000 2.137 173 K HA 0.356 4.671 4.320 -0.008 0.000 0.202 173 K C 2.489 179.005 176.600 -0.139 0.000 1.052 173 K CA 1.102 57.232 56.287 -0.262 0.000 0.961 173 K CB -1.185 31.084 32.500 -0.383 0.000 0.741 173 K HN 0.468 nan 8.250 nan 0.000 0.452 174 A N 1.191 123.950 122.820 -0.102 0.000 1.877 174 A HA -0.087 4.229 4.320 -0.008 0.000 0.216 174 A C 2.458 180.015 177.584 -0.046 0.000 1.186 174 A CA 2.138 54.144 52.037 -0.052 0.000 0.620 174 A CB -1.242 17.744 19.000 -0.023 0.000 0.822 174 A HN 0.346 nan 8.150 nan 0.000 0.443 175 G N -0.541 108.226 108.800 -0.055 0.000 2.469 175 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.219 175 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.219 175 G C 1.506 176.381 174.900 -0.042 0.000 1.150 175 G CA 1.364 46.436 45.100 -0.047 0.000 0.763 175 G HN 0.346 nan 8.290 nan 0.000 0.561 176 V N 1.000 120.879 119.914 -0.059 0.000 2.358 176 V HA -0.130 3.986 4.120 -0.008 0.000 0.246 176 V C 2.790 178.867 176.094 -0.027 0.000 1.047 176 V CA 1.516 63.791 62.300 -0.042 0.000 1.035 176 V CB -0.330 31.452 31.823 -0.067 0.000 0.658 176 V HN 0.412 nan 8.190 nan 0.000 0.452 177 I N 0.738 121.287 120.570 -0.034 0.000 2.179 177 I HA -0.172 3.994 4.170 -0.008 0.000 0.242 177 I C 2.593 178.703 176.117 -0.011 0.000 1.088 177 I CA 1.805 63.092 61.300 -0.021 0.000 1.357 177 I CB -0.931 37.056 38.000 -0.022 0.000 1.051 177 I HN 0.391 nan 8.210 nan 0.000 0.409 178 G N 0.937 109.730 108.800 -0.012 0.000 2.418 178 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.217 178 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.217 178 G C 1.761 176.663 174.900 0.002 0.000 1.158 178 G CA 0.626 45.722 45.100 -0.006 0.000 0.771 178 G HN 0.387 nan 8.290 nan 0.000 0.545 179 L N 0.516 121.743 121.223 0.008 0.000 2.013 179 L HA -0.145 4.190 4.340 -0.008 0.000 0.212 179 L C 2.772 179.663 176.870 0.034 0.000 1.073 179 L CA 2.365 57.226 54.840 0.035 0.000 0.753 179 L CB -0.550 41.542 42.059 0.055 0.000 0.890 179 L HN 0.228 nan 8.230 nan 0.000 0.432 180 T N -0.535 114.029 114.554 0.016 0.000 2.812 180 T HA -0.161 4.184 4.350 -0.008 0.000 0.264 180 T C 1.810 176.512 174.700 0.003 0.000 1.042 180 T CA 1.419 63.524 62.100 0.008 0.000 1.140 180 T CB -0.111 68.756 68.868 -0.002 0.000 0.870 180 T HN 0.481 nan 8.240 nan 0.000 0.445 181 Q N 0.545 120.345 119.800 0.000 0.000 2.061 181 Q HA -0.116 4.219 4.340 -0.008 0.000 0.204 181 Q C 2.598 178.598 176.000 0.000 0.000 0.984 181 Q CA 1.706 57.507 55.803 -0.004 0.000 0.846 181 Q CB -0.456 28.279 28.738 -0.005 0.000 0.902 181 Q HN 0.435 nan 8.270 nan 0.000 0.421 182 T N 0.897 115.457 114.554 0.009 0.000 2.737 182 T HA -0.132 4.213 4.350 -0.008 0.000 0.265 182 T C 1.943 176.657 174.700 0.023 0.000 1.038 182 T CA 1.188 63.297 62.100 0.016 0.000 1.144 182 T CB -0.352 68.530 68.868 0.023 0.000 0.866 182 T HN 0.407 nan 8.240 nan 0.000 0.434 183 A N 1.647 124.484 122.820 0.029 0.000 1.883 183 A HA 0.054 4.369 4.320 -0.008 0.000 0.217 183 A C 2.663 180.257 177.584 0.017 0.000 1.186 183 A CA 2.031 54.085 52.037 0.029 0.000 0.624 183 A CB -1.218 17.797 19.000 0.025 0.000 0.822 183 A HN 0.515 nan 8.150 nan 0.000 0.444 184 A N -0.560 122.262 122.820 0.004 0.000 1.908 184 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 184 A C 2.274 179.853 177.584 -0.008 0.000 1.181 184 A CA 1.874 53.906 52.037 -0.009 0.000 0.627 184 A CB -0.498 18.488 19.000 -0.022 0.000 0.818 184 A HN 0.558 nan 8.150 nan 0.000 0.445 185 R N -0.312 120.184 120.500 -0.006 0.000 2.092 185 R HA -0.119 4.216 4.340 -0.008 0.000 0.231 185 R C 1.994 178.297 176.300 0.005 0.000 1.119 185 R CA 1.606 57.701 56.100 -0.008 0.000 0.970 185 R CB -0.200 30.096 30.300 -0.007 0.000 0.864 185 R HN 0.696 nan 8.270 nan 0.000 0.440 186 E N -0.035 120.179 120.200 0.024 0.000 2.152 186 E HA -0.130 4.215 4.350 -0.008 0.000 0.192 186 E C 1.743 178.399 176.600 0.093 0.000 0.983 186 E CA 0.896 57.326 56.400 0.050 0.000 0.818 186 E CB 0.148 29.884 29.700 0.060 0.000 0.758 186 E HN 0.372 nan 8.360 nan 0.000 0.467 187 L N -0.202 121.072 121.223 0.085 0.000 2.554 187 L HA 0.163 4.498 4.340 -0.008 0.000 0.225 187 L C 2.334 179.257 176.870 0.089 0.000 1.104 187 L CA 0.123 55.048 54.840 0.141 0.000 0.866 187 L CB -0.046 42.056 42.059 0.072 0.000 1.047 187 L HN 0.158 nan 8.230 nan 0.000 0.468 188 G N 1.816 110.629 108.800 0.021 0.000 2.476 188 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.218 188 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.218 188 G C 1.633 176.514 174.900 -0.032 0.000 1.164 188 G CA 1.016 46.109 45.100 -0.011 0.000 0.768 188 G HN 0.510 nan 8.290 nan 0.000 0.560 189 R N -0.438 120.009 120.500 -0.088 0.000 2.249 189 R HA -0.045 4.290 4.340 -0.008 0.000 0.230 189 R C 1.506 177.640 176.300 -0.276 0.000 1.121 189 R CA 1.686 57.671 56.100 -0.193 0.000 0.997 189 R CB -0.640 29.495 30.300 -0.276 0.000 0.867 189 R HN 0.496 nan 8.270 nan 0.000 0.465 190 H N -0.477 118.586 119.070 -0.011 0.000 2.549 190 H HA 0.279 4.830 4.556 -0.008 0.000 0.279 190 H C 0.740 176.059 175.328 -0.015 0.000 1.018 190 H CA 0.334 56.374 56.048 -0.013 0.000 1.175 190 H CB 1.233 30.986 29.762 -0.016 0.000 1.485 190 H HN 0.528 nan 8.280 nan 0.000 0.543 191 G N 1.114 109.951 108.800 0.062 0.000 2.137 191 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.237 191 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.237 191 G C -0.081 174.835 174.900 0.026 0.000 1.002 191 G CA 0.073 45.193 45.100 0.033 0.000 0.702 191 G HN 0.353 nan 8.290 nan 0.000 0.515 192 I N 0.552 121.142 120.570 0.034 0.000 2.389 192 I HA 0.438 4.604 4.170 -0.008 0.000 0.288 192 I C 0.682 176.796 176.117 -0.004 0.000 0.999 192 I CA -0.908 60.399 61.300 0.011 0.000 1.129 192 I CB 1.359 39.368 38.000 0.015 0.000 1.288 192 I HN 0.001 nan 8.210 nan 0.000 0.444 193 R N 4.587 125.074 120.500 -0.023 0.000 2.457 193 R HA 0.675 5.010 4.340 -0.008 0.000 0.284 193 R C -1.211 175.069 176.300 -0.033 0.000 1.024 193 R CA -0.516 55.564 56.100 -0.034 0.000 1.025 193 R CB 1.464 31.735 30.300 -0.049 0.000 1.063 193 R HN 0.578 nan 8.270 nan 0.000 0.493 194 C N 2.108 121.389 119.300 -0.031 0.000 2.446 194 C HA 0.529 4.985 4.460 -0.008 0.000 0.329 194 C C -0.616 174.360 174.990 -0.024 0.000 1.166 194 C CA -1.142 57.861 59.018 -0.026 0.000 1.341 194 C CB 0.721 28.451 27.740 -0.018 0.000 1.970 194 C HN 0.793 nan 8.230 nan 0.000 0.452 195 N N 0.662 119.350 118.700 -0.020 0.000 2.357 195 N HA 0.550 5.285 4.740 -0.008 0.000 0.284 195 N C -1.245 174.263 175.510 -0.005 0.000 1.236 195 N CA -0.381 52.663 53.050 -0.010 0.000 0.774 195 N CB 2.416 40.900 38.487 -0.005 0.000 1.534 195 N HN 0.582 nan 8.380 nan 0.000 0.478 196 S N 0.297 115.998 115.700 0.002 0.000 2.501 196 S HA 0.579 5.044 4.470 -0.008 0.000 0.301 196 S C -0.367 174.241 174.600 0.013 0.000 1.096 196 S CA -0.607 57.594 58.200 0.001 0.000 1.063 196 S CB 1.564 64.761 63.200 -0.005 0.000 1.042 196 S HN 0.232 nan 8.310 nan 0.000 0.494 197 V N 3.889 123.810 119.914 0.012 0.000 2.417 197 V HA 0.438 4.554 4.120 -0.008 0.000 0.291 197 V C -1.048 175.054 176.094 0.013 0.000 1.024 197 V CA -0.670 61.643 62.300 0.021 0.000 0.861 197 V CB 1.335 33.175 31.823 0.028 0.000 0.985 197 V HN 0.620 nan 8.190 nan 0.000 0.436 198 L N 7.978 129.210 121.223 0.016 0.000 2.426 198 L HA 0.473 4.808 4.340 -0.008 0.000 0.255 198 L C -2.379 174.504 176.870 0.022 0.000 1.080 198 L CA -1.676 53.173 54.840 0.015 0.000 0.960 198 L CB 0.728 42.794 42.059 0.011 0.000 1.326 198 L HN 0.426 nan 8.230 nan 0.000 0.441 199 P HA 0.224 nan 4.420 nan 0.000 0.272 199 P C 0.492 177.813 177.300 0.034 0.000 1.223 199 P CA -0.090 63.029 63.100 0.031 0.000 0.784 199 P CB 1.116 32.839 31.700 0.038 0.000 0.923 200 G N 0.372 109.185 108.800 0.021 0.000 3.348 200 G HA2 0.468 4.424 3.960 -0.008 0.000 0.180 200 G HA3 0.468 4.424 3.960 -0.008 0.000 0.180 200 G C -0.580 174.331 174.900 0.018 0.000 1.915 200 G CA -0.254 44.856 45.100 0.017 0.000 0.937 200 G HN 0.417 nan 8.290 nan 0.000 0.564 201 F N 1.000 120.953 119.950 0.004 0.000 2.334 201 F HA 0.711 5.234 4.527 -0.008 0.000 0.367 201 F C -0.484 175.321 175.800 0.009 0.000 1.115 201 F CA -1.108 56.894 58.000 0.003 0.000 1.116 201 F CB 0.167 39.164 39.000 -0.006 0.000 1.230 201 F HN 0.124 nan 8.300 nan 0.000 0.484 202 I N 3.626 124.205 120.570 0.014 0.000 2.404 202 I HA 0.527 4.693 4.170 -0.008 0.000 0.293 202 I C 0.657 176.783 176.117 0.016 0.000 0.992 202 I CA -1.518 59.795 61.300 0.021 0.000 1.149 202 I CB 1.204 39.218 38.000 0.024 0.000 1.315 202 I HN 0.722 nan 8.210 nan 0.000 0.446 203 A N 5.436 128.269 122.820 0.022 0.000 2.473 203 A HA 0.482 4.798 4.320 -0.008 0.000 0.282 203 A C 0.591 178.181 177.584 0.010 0.000 1.163 203 A CA 0.243 52.288 52.037 0.014 0.000 0.827 203 A CB -0.580 18.431 19.000 0.019 0.000 1.098 203 A HN 0.897 nan 8.150 nan 0.000 0.515 204 T N -0.305 114.251 114.554 0.003 0.000 2.754 204 T HA 0.645 4.991 4.350 -0.008 0.000 0.296 204 T C -2.598 172.099 174.700 -0.004 0.000 1.205 204 T CA -1.134 60.967 62.100 0.002 0.000 1.009 204 T CB 1.261 70.133 68.868 0.005 0.000 1.368 204 T HN 0.067 nan 8.240 nan 0.000 0.509 205 P HA 0.064 nan 4.420 nan 0.000 0.222 205 P C 1.669 178.960 177.300 -0.016 0.000 1.147 205 P CA 0.669 63.763 63.100 -0.009 0.000 0.790 205 P CB -0.045 31.652 31.700 -0.005 0.000 0.780 206 M N -0.219 119.371 119.600 -0.017 0.000 2.117 206 M HA -0.116 4.359 4.480 -0.008 0.000 0.262 206 M C 1.418 177.689 176.300 -0.049 0.000 1.065 206 M CA 2.352 57.632 55.300 -0.033 0.000 1.114 206 M CB -0.491 32.091 32.600 -0.029 0.000 1.361 206 M HN -0.009 nan 8.290 nan 0.000 0.408 207 T N -2.862 111.669 114.554 -0.038 0.000 3.086 207 T HA 0.233 4.579 4.350 -0.008 0.000 0.250 207 T C 1.761 176.443 174.700 -0.030 0.000 1.074 207 T CA 0.635 62.710 62.100 -0.041 0.000 0.988 207 T CB -0.253 68.596 68.868 -0.032 0.000 0.988 207 T HN 0.532 nan 8.240 nan 0.000 0.530 208 Q N 1.652 121.438 119.800 -0.024 0.000 2.181 208 Q HA -0.007 4.329 4.340 -0.008 0.000 0.205 208 Q C 2.379 178.366 176.000 -0.022 0.000 0.980 208 Q CA 2.176 57.968 55.803 -0.019 0.000 0.862 208 Q CB -1.458 27.271 28.738 -0.015 0.000 0.905 208 Q HN 0.907 nan 8.270 nan 0.000 0.429 209 K N -0.374 120.008 120.400 -0.030 0.000 2.444 209 K HA 0.663 4.978 4.320 -0.008 0.000 0.193 209 K C 1.076 177.655 176.600 -0.034 0.000 1.024 209 K CA 0.622 56.891 56.287 -0.031 0.000 1.077 209 K CB -1.176 31.302 32.500 -0.036 0.000 0.833 209 K HN 1.205 nan 8.250 nan 0.000 0.517 210 V N 2.790 122.682 119.914 -0.036 0.000 2.479 210 V HA 0.361 4.476 4.120 -0.008 0.000 0.281 210 V C -1.634 174.447 176.094 -0.023 0.000 1.031 210 V CA -1.868 60.412 62.300 -0.034 0.000 1.038 210 V CB 0.085 31.886 31.823 -0.036 0.000 0.981 210 V HN 0.321 nan 8.190 nan 0.000 0.478 211 P HA 0.107 nan 4.420 nan 0.000 0.271 211 P C 0.617 177.912 177.300 -0.008 0.000 1.233 211 P CA 0.167 63.259 63.100 -0.013 0.000 0.789 211 P CB 0.959 32.653 31.700 -0.011 0.000 0.951 212 Q N 1.257 121.054 119.800 -0.005 0.000 2.050 212 Q HA -0.190 4.145 4.340 -0.008 0.000 0.202 212 Q C 2.086 178.086 176.000 -0.000 0.000 0.980 212 Q CA 2.056 57.858 55.803 -0.002 0.000 0.840 212 Q CB -0.794 27.944 28.738 -0.001 0.000 0.898 212 Q HN 0.491 nan 8.270 nan 0.000 0.424 213 K N -0.353 120.047 120.400 -0.000 0.000 2.097 213 K HA -0.072 4.243 4.320 -0.008 0.000 0.206 213 K C 2.328 178.929 176.600 0.002 0.000 1.049 213 K CA 1.493 57.781 56.287 0.002 0.000 0.933 213 K CB -0.686 31.816 32.500 0.003 0.000 0.717 213 K HN 0.476 nan 8.250 nan 0.000 0.442 214 V N 1.296 121.210 119.914 -0.001 0.000 2.515 214 V HA -0.170 3.945 4.120 -0.008 0.000 0.250 214 V C 2.456 178.549 176.094 -0.002 0.000 1.058 214 V CA 2.450 64.749 62.300 -0.002 0.000 1.064 214 V CB -1.216 30.603 31.823 -0.007 0.000 0.675 214 V HN 0.177 nan 8.190 nan 0.000 0.461 215 V N 0.499 120.411 119.914 -0.002 0.000 2.323 215 V HA -0.133 3.982 4.120 -0.008 0.000 0.244 215 V C 2.288 178.384 176.094 0.003 0.000 1.041 215 V CA 3.382 65.682 62.300 -0.001 0.000 1.025 215 V CB -1.326 30.497 31.823 0.000 0.000 0.656 215 V HN 0.600 nan 8.190 nan 0.000 0.451 216 D N 0.322 120.725 120.400 0.005 0.000 2.178 216 D HA -0.112 4.523 4.640 -0.008 0.000 0.201 216 D C 2.299 178.602 176.300 0.005 0.000 0.980 216 D CA 2.730 56.734 54.000 0.007 0.000 0.842 216 D CB -0.477 40.327 40.800 0.007 0.000 0.948 216 D HN 0.766 nan 8.370 nan 0.000 0.472 217 K N -0.152 120.250 120.400 0.004 0.000 2.057 217 K HA 0.285 4.601 4.320 -0.008 0.000 0.206 217 K C 2.694 179.295 176.600 0.002 0.000 1.050 217 K CA 1.856 58.146 56.287 0.004 0.000 0.935 217 K CB -1.563 30.939 32.500 0.005 0.000 0.715 217 K HN 1.092 nan 8.250 nan 0.000 0.439 218 I N 0.848 121.418 120.570 -0.000 0.000 2.226 218 I HA -0.177 3.988 4.170 -0.008 0.000 0.245 218 I C 2.732 178.844 176.117 -0.008 0.000 1.100 218 I CA 2.776 64.074 61.300 -0.004 0.000 1.374 218 I CB -1.705 36.292 38.000 -0.005 0.000 1.057 218 I HN 0.481 nan 8.210 nan 0.000 0.413 219 T N 0.576 115.127 114.554 -0.004 0.000 2.778 219 T HA -0.136 4.210 4.350 -0.008 0.000 0.269 219 T C 2.241 176.936 174.700 -0.009 0.000 1.050 219 T CA 2.262 64.359 62.100 -0.006 0.000 1.137 219 T CB -0.554 68.320 68.868 0.010 0.000 0.860 219 T HN 0.935 nan 8.240 nan 0.000 0.468 220 E N 0.427 120.625 120.200 -0.003 0.000 2.268 220 E HA 0.065 4.410 4.350 -0.008 0.000 0.195 220 E C 1.996 178.591 176.600 -0.008 0.000 0.995 220 E CA 1.488 57.886 56.400 -0.003 0.000 0.836 220 E CB -1.146 28.554 29.700 0.001 0.000 0.763 220 E HN 0.742 nan 8.360 nan 0.000 0.491 221 M N -0.103 119.491 119.600 -0.010 0.000 2.618 221 M HA 0.523 4.998 4.480 -0.008 0.000 0.240 221 M C 1.126 177.412 176.300 -0.023 0.000 1.123 221 M CA 0.504 55.797 55.300 -0.012 0.000 1.060 221 M CB -0.576 32.020 32.600 -0.008 0.000 1.535 221 M HN 0.317 nan 8.290 nan 0.000 0.507 222 I N 0.934 121.484 120.570 -0.035 0.000 2.359 222 I HA 0.280 4.445 4.170 -0.008 0.000 0.284 222 I C -1.723 174.357 176.117 -0.062 0.000 1.018 222 I CA -1.944 59.319 61.300 -0.060 0.000 1.173 222 I CB 1.706 39.650 38.000 -0.094 0.000 1.326 222 I HN 0.030 nan 8.210 nan 0.000 0.462 223 P HA -0.191 nan 4.420 nan 0.000 0.216 223 P C 1.666 178.935 177.300 -0.052 0.000 1.154 223 P CA 1.462 64.538 63.100 -0.041 0.000 0.865 223 P CB 0.102 31.782 31.700 -0.033 0.000 0.789 224 M N -2.556 116.985 119.600 -0.099 0.000 2.374 224 M HA 0.080 4.555 4.480 -0.008 0.000 0.264 224 M C 1.567 177.809 176.300 -0.097 0.000 1.067 224 M CA 1.625 56.853 55.300 -0.119 0.000 1.103 224 M CB -1.863 30.591 32.600 -0.243 0.000 1.402 224 M HN 0.204 nan 8.290 nan 0.000 0.444 225 G N 1.177 109.908 108.800 -0.114 0.000 2.143 225 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.249 225 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.249 225 G C -0.038 174.887 174.900 0.041 0.000 0.981 225 G CA 0.792 45.881 45.100 -0.020 0.000 0.665 225 G HN 0.740 nan 8.290 nan 0.000 0.528 226 H N -2.661 116.408 119.070 -0.001 0.000 3.017 226 H HA 0.736 5.288 4.556 -0.008 0.000 0.346 226 H C -0.102 175.225 175.328 -0.001 0.000 1.286 226 H CA -1.454 54.593 56.048 -0.001 0.000 1.120 226 H CB 0.488 30.249 29.762 -0.002 0.000 1.860 226 H HN 0.182 nan 8.280 nan 0.000 0.542 227 L N 1.176 122.477 121.223 0.131 0.000 2.452 227 L HA 0.413 4.749 4.340 -0.008 0.000 0.267 227 L C 1.284 178.261 176.870 0.179 0.000 1.188 227 L CA 0.024 54.914 54.840 0.083 0.000 0.821 227 L CB 0.530 42.628 42.059 0.065 0.000 1.102 227 L HN 0.943 nan 8.230 nan 0.000 0.470 228 G N 0.275 109.126 108.800 0.084 0.000 2.562 228 G HA2 0.151 4.106 3.960 -0.008 0.000 0.275 228 G HA3 0.151 4.106 3.960 -0.008 0.000 0.275 228 G C -1.078 173.869 174.900 0.079 0.000 1.196 228 G CA -0.337 44.822 45.100 0.098 0.000 0.908 228 G HN 0.665 nan 8.290 nan 0.000 0.524 229 D N 0.113 120.553 120.400 0.067 0.000 2.252 229 D HA 0.301 4.936 4.640 -0.008 0.000 0.245 229 D C -1.628 174.691 176.300 0.031 0.000 1.009 229 D CA -1.810 52.214 54.000 0.041 0.000 0.870 229 D CB 2.782 43.600 40.800 0.030 0.000 1.251 229 D HN -0.062 nan 8.370 nan 0.000 0.460 230 P HA -0.168 nan 4.420 nan 0.000 0.217 230 P C 1.087 178.399 177.300 0.019 0.000 1.148 230 P CA 1.173 64.285 63.100 0.019 0.000 0.828 230 P CB 0.154 31.862 31.700 0.014 0.000 0.783 231 E N -1.201 119.010 120.200 0.017 0.000 2.204 231 E HA -0.184 4.161 4.350 -0.008 0.000 0.194 231 E C 1.486 178.099 176.600 0.022 0.000 0.989 231 E CA 1.266 57.676 56.400 0.016 0.000 0.824 231 E CB -1.844 27.863 29.700 0.011 0.000 0.756 231 E HN 0.365 nan 8.360 nan 0.000 0.477 232 D N 0.739 121.155 120.400 0.027 0.000 2.117 232 D HA -0.091 4.544 4.640 -0.008 0.000 0.197 232 D C 2.158 178.475 176.300 0.028 0.000 0.987 232 D CA 1.723 55.741 54.000 0.030 0.000 0.829 232 D CB -0.297 40.528 40.800 0.041 0.000 0.961 232 D HN 0.374 nan 8.370 nan 0.000 0.460 233 V N 1.611 121.542 119.914 0.028 0.000 2.358 233 V HA -0.196 3.919 4.120 -0.008 0.000 0.246 233 V C 2.591 178.705 176.094 0.032 0.000 1.047 233 V CA 1.668 63.986 62.300 0.030 0.000 1.035 233 V CB -0.820 31.020 31.823 0.028 0.000 0.658 233 V HN 0.158 nan 8.190 nan 0.000 0.452 234 A N -0.119 122.718 122.820 0.028 0.000 1.933 234 A HA -0.252 4.063 4.320 -0.008 0.000 0.218 234 A C 2.009 179.616 177.584 0.038 0.000 1.175 234 A CA 1.953 54.007 52.037 0.027 0.000 0.628 234 A CB -0.607 18.403 19.000 0.017 0.000 0.814 234 A HN 0.521 nan 8.150 nan 0.000 0.444 235 D N -0.183 120.240 120.400 0.039 0.000 2.123 235 D HA -0.116 4.520 4.640 -0.008 0.000 0.196 235 D C 2.079 178.428 176.300 0.081 0.000 0.992 235 D CA 1.588 55.617 54.000 0.049 0.000 0.833 235 D CB -0.316 40.502 40.800 0.030 0.000 0.954 235 D HN 0.260 nan 8.370 nan 0.000 0.455 236 V N 0.600 120.559 119.914 0.075 0.000 2.358 236 V HA -0.172 3.943 4.120 -0.008 0.000 0.246 236 V C 2.686 178.875 176.094 0.158 0.000 1.047 236 V CA 0.844 63.216 62.300 0.120 0.000 1.035 236 V CB -0.480 31.390 31.823 0.080 0.000 0.658 236 V HN 0.042 nan 8.190 nan 0.000 0.452 237 V N 0.643 120.612 119.914 0.092 0.000 2.392 237 V HA -0.266 3.849 4.120 -0.008 0.000 0.249 237 V C 2.737 178.866 176.094 0.059 0.000 1.059 237 V CA 2.062 64.400 62.300 0.063 0.000 1.051 237 V CB -1.152 30.691 31.823 0.033 0.000 0.658 237 V HN 0.559 nan 8.190 nan 0.000 0.455 238 A N -0.500 122.364 122.820 0.073 0.000 1.930 238 A HA -0.211 4.105 4.320 -0.008 0.000 0.217 238 A C 2.085 179.722 177.584 0.088 0.000 1.175 238 A CA 1.826 53.901 52.037 0.063 0.000 0.627 238 A CB -0.650 18.387 19.000 0.062 0.000 0.815 238 A HN 0.543 nan 8.150 nan 0.000 0.443 239 F N 0.720 120.671 119.950 0.003 0.000 2.102 239 F HA -0.130 4.392 4.527 -0.008 0.000 0.298 239 F C 1.811 177.614 175.800 0.005 0.000 1.105 239 F CA 1.764 59.768 58.000 0.006 0.000 1.239 239 F CB -0.362 38.643 39.000 0.007 0.000 0.991 239 F HN 0.128 nan 8.300 nan 0.000 0.474 240 L N -0.073 121.073 121.223 -0.129 0.000 2.201 240 L HA -0.137 4.199 4.340 -0.008 0.000 0.212 240 L C 2.621 179.387 176.870 -0.174 0.000 1.105 240 L CA 0.948 55.661 54.840 -0.212 0.000 0.775 240 L CB -1.009 41.033 42.059 -0.028 0.000 0.913 240 L HN 0.303 nan 8.230 nan 0.000 0.440 241 A N -0.554 122.201 122.820 -0.108 0.000 2.067 241 A HA -0.015 4.301 4.320 -0.008 0.000 0.217 241 A C 1.538 179.063 177.584 -0.099 0.000 1.156 241 A CA 0.784 52.770 52.037 -0.084 0.000 0.683 241 A CB -0.237 18.736 19.000 -0.045 0.000 0.808 241 A HN 0.446 nan 8.150 nan 0.000 0.455 242 S N -1.054 114.566 115.700 -0.132 0.000 2.681 242 S HA 0.312 4.778 4.470 -0.008 0.000 0.270 242 S C 0.516 175.028 174.600 -0.147 0.000 1.209 242 S CA -0.360 57.774 58.200 -0.110 0.000 0.988 242 S CB 0.775 63.931 63.200 -0.073 0.000 1.006 242 S HN 0.233 nan 8.310 nan 0.000 0.558 243 E N 0.289 120.434 120.200 -0.092 0.000 2.427 243 E HA -0.036 4.309 4.350 -0.008 0.000 0.196 243 E C 0.804 177.354 176.600 -0.084 0.000 1.028 243 E CA 0.344 56.697 56.400 -0.078 0.000 0.864 243 E CB -0.381 29.296 29.700 -0.038 0.000 0.813 243 E HN 0.627 nan 8.360 nan 0.000 0.514 244 D N 0.423 120.768 120.400 -0.092 0.000 2.265 244 D HA -0.107 4.528 4.640 -0.008 0.000 0.208 244 D C 1.378 177.571 176.300 -0.179 0.000 0.977 244 D CA 1.007 54.980 54.000 -0.046 0.000 0.871 244 D CB -0.021 40.843 40.800 0.106 0.000 0.925 244 D HN 0.125 nan 8.370 nan 0.000 0.485 245 S N -1.322 114.111 115.700 -0.443 0.000 2.574 245 S HA 0.278 4.743 4.470 -0.008 0.000 0.242 245 S C 1.772 176.269 174.600 -0.172 0.000 0.982 245 S CA -0.065 57.847 58.200 -0.481 0.000 0.977 245 S CB 0.579 63.198 63.200 -0.968 0.000 0.814 245 S HN 0.109 nan 8.310 nan 0.000 0.464 246 G N 0.546 109.301 108.800 -0.074 0.000 2.501 246 G HA2 -0.179 3.777 3.960 -0.008 0.000 0.220 246 G HA3 -0.179 3.777 3.960 -0.008 0.000 0.220 246 G C 0.687 175.651 174.900 0.107 0.000 1.114 246 G CA 0.545 45.646 45.100 0.001 0.000 0.757 246 G HN 0.625 nan 8.290 nan 0.000 0.559 247 Y N 0.410 120.686 120.300 -0.041 0.000 2.636 247 Y HA 0.486 5.033 4.550 -0.006 0.000 0.260 247 Y C 0.285 176.181 175.900 -0.007 0.000 1.177 247 Y CA -1.679 56.411 58.100 -0.017 0.000 1.209 247 Y CB 0.244 38.703 38.460 -0.001 0.000 1.166 247 Y HN -0.035 nan 8.280 nan 0.000 0.531 248 I N 0.850 121.410 120.570 -0.016 0.000 2.354 248 I HA 0.344 4.509 4.170 -0.008 0.000 0.286 248 I C -0.077 175.993 176.117 -0.079 0.000 1.007 248 I CA -0.366 60.905 61.300 -0.047 0.000 1.167 248 I CB 1.561 39.571 38.000 0.016 0.000 1.320 248 I HN -0.067 nan 8.210 nan 0.000 0.458 249 T N 3.350 117.843 114.554 -0.103 0.000 2.932 249 T HA 0.554 4.899 4.350 -0.008 0.000 0.318 249 T C 0.357 175.017 174.700 -0.068 0.000 1.265 249 T CA 0.346 62.398 62.100 -0.080 0.000 1.036 249 T CB 1.582 70.398 68.868 -0.087 0.000 1.209 249 T HN 0.957 nan 8.240 nan 0.000 0.484 250 G N 1.985 110.759 108.800 -0.043 0.000 2.160 250 G HA2 -0.168 3.788 3.960 -0.008 0.000 0.251 250 G HA3 -0.168 3.788 3.960 -0.008 0.000 0.251 250 G C 0.226 175.112 174.900 -0.023 0.000 1.008 250 G CA 0.741 45.821 45.100 -0.032 0.000 0.724 250 G HN 1.011 nan 8.290 nan 0.000 0.514 251 T N -1.081 113.464 114.554 -0.016 0.000 2.858 251 T HA 0.735 5.080 4.350 -0.008 0.000 0.285 251 T C -0.222 174.482 174.700 0.006 0.000 1.052 251 T CA 0.423 62.521 62.100 -0.004 0.000 1.009 251 T CB 1.722 70.591 68.868 0.002 0.000 1.241 251 T HN 0.380 nan 8.240 nan 0.000 0.542 252 S N 0.787 116.495 115.700 0.012 0.000 2.473 252 S HA 0.677 5.143 4.470 -0.008 0.000 0.307 252 S C -1.029 173.587 174.600 0.026 0.000 1.094 252 S CA -0.582 57.627 58.200 0.015 0.000 1.070 252 S CB 1.519 64.723 63.200 0.007 0.000 1.019 252 S HN 0.542 nan 8.310 nan 0.000 0.480 253 V N 3.378 123.312 119.914 0.034 0.000 2.417 253 V HA 0.362 4.478 4.120 -0.008 0.000 0.291 253 V C -0.104 176.005 176.094 0.024 0.000 1.024 253 V CA -0.757 61.566 62.300 0.038 0.000 0.861 253 V CB 1.503 33.366 31.823 0.065 0.000 0.985 253 V HN 0.828 nan 8.190 nan 0.000 0.436 254 E N 3.206 123.414 120.200 0.014 0.000 2.227 254 E HA 0.488 4.834 4.350 -0.008 0.000 0.282 254 E C -1.014 175.588 176.600 0.004 0.000 1.015 254 E CA -0.434 55.971 56.400 0.009 0.000 0.823 254 E CB 1.967 31.670 29.700 0.005 0.000 1.081 254 E HN 0.476 nan 8.360 nan 0.000 0.396 255 V N 3.095 123.013 119.914 0.007 0.000 2.315 255 V HA 0.136 4.251 4.120 -0.008 0.000 0.265 255 V C 0.517 176.610 176.094 -0.001 0.000 1.019 255 V CA -0.391 61.910 62.300 0.003 0.000 0.824 255 V CB 0.558 32.389 31.823 0.012 0.000 1.072 255 V HN 0.920 nan 8.190 nan 0.000 0.448 256 T N -2.276 112.270 114.554 -0.013 0.000 3.087 256 T HA 0.324 4.669 4.350 -0.008 0.000 0.283 256 T C 1.431 176.103 174.700 -0.048 0.000 0.956 256 T CA 0.677 62.765 62.100 -0.020 0.000 0.894 256 T CB 0.796 69.657 68.868 -0.012 0.000 1.160 256 T HN 1.332 nan 8.240 nan 0.000 0.532 257 G N 1.215 109.980 108.800 -0.059 0.000 2.168 257 G HA2 0.133 4.088 3.960 -0.008 0.000 0.257 257 G HA3 0.133 4.088 3.960 -0.008 0.000 0.257 257 G C 1.202 176.055 174.900 -0.079 0.000 0.997 257 G CA 0.569 45.609 45.100 -0.100 0.000 0.708 257 G HN 1.882 nan 8.290 nan 0.000 0.520 258 G N -1.829 106.942 108.800 -0.048 0.000 2.157 258 G HA2 0.011 3.966 3.960 -0.008 0.000 0.248 258 G HA3 0.011 3.966 3.960 -0.008 0.000 0.248 258 G C 0.568 175.450 174.900 -0.030 0.000 0.979 258 G CA 0.460 45.538 45.100 -0.035 0.000 0.650 258 G HN 1.983 nan 8.290 nan 0.000 0.529 259 L N 0.957 122.160 121.223 -0.033 0.000 2.640 259 L HA 0.501 4.836 4.340 -0.008 0.000 0.280 259 L C 0.760 177.623 176.870 -0.011 0.000 1.229 259 L CA 1.275 56.101 54.840 -0.024 0.000 0.919 259 L CB -0.519 41.528 42.059 -0.019 0.000 1.168 259 L HN 0.996 nan 8.230 nan 0.000 0.496 260 F N 0.000 119.945 119.950 -0.008 0.000 2.286 260 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 260 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 260 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574